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: 23-Mar-05 23:05:49 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_17.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_17.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_17.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_17.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/bc019267/9valid/c108a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS file par_zinc.pro version 0.4 date 19-mar-97 REMARKS Geometric energy function parameters for zinc finger (also finger2) REMARKS Author: Jurgen F. Doreleijers, RUU REMARKS rev 0.2 angles CRH NR ZN 120 -> 126 REMARKS rev 0.3 NONBonded ZN REMARKS rev 0.4 included parameters for ND1 coordination REMARKS rev 0.5 changed angle ( CH2E SH1E ZN ) to 100 degree and REMARKS introduced variables for the force constants. REMARKS rev 1.0 changed angle ( CH2E SH1E ZN ) to 105 degree unlike REMARKS Neuhaus et al., J Mol Biol 228 (2): 637-651 but like REMARKS Clarke and Yuan, Proteins 23 (2): 256-263. REMARKS rev 2.0 changed angles according to Omichinski et al., Biochem. 29 REMARKS (40):9324-9334. (B. Lytle) REMARKS DATE:23-Mar-05 23:03:00 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/lytle/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/lytle/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/bc019267/9valid/c108a/analyzed_input/analyzed_17.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 6794.93 COOR>REMARK E-NOE_restraints: 23.4365 COOR>REMARK E-CDIH_restraints: 1.14841 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.431225E-02 COOR>REMARK RMS-CDIH_restraints: 0.640144 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 3 8 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:23-Mar-05 23:02:39 created by user: COOR>ATOM 1 HA ASP 1 2.216 1.021 -1.562 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.431 -0.683 -1.072 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 21:20:28 $ X-PLOR>!$RCSfile: waterrefine17.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 60.235000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.647000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 22.923000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -30.294000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.915000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.958000 X-PLOR>evaluate ($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= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1114(MAXA= 36000) NBOND= 1105(MAXB= 36000) NTHETA= 1933(MAXT= 36000) NGRP= 94(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1762(MAXA= 36000) NBOND= 1537(MAXB= 36000) NTHETA= 2149(MAXT= 36000) NGRP= 310(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1246(MAXA= 36000) NBOND= 1193(MAXB= 36000) NTHETA= 1977(MAXT= 36000) NGRP= 138(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1894(MAXA= 36000) NBOND= 1625(MAXB= 36000) NTHETA= 2193(MAXT= 36000) NGRP= 354(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1261(MAXA= 36000) NBOND= 1203(MAXB= 36000) NTHETA= 1982(MAXT= 36000) NGRP= 143(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1909(MAXA= 36000) NBOND= 1635(MAXB= 36000) NTHETA= 2198(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1261(MAXA= 36000) NBOND= 1203(MAXB= 36000) NTHETA= 1982(MAXT= 36000) NGRP= 143(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1909(MAXA= 36000) NBOND= 1635(MAXB= 36000) NTHETA= 2198(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1363(MAXA= 36000) NBOND= 1271(MAXB= 36000) NTHETA= 2016(MAXT= 36000) NGRP= 177(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2011(MAXA= 36000) NBOND= 1703(MAXB= 36000) NTHETA= 2232(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1510(MAXA= 36000) NBOND= 1369(MAXB= 36000) NTHETA= 2065(MAXT= 36000) NGRP= 226(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2158(MAXA= 36000) NBOND= 1801(MAXB= 36000) NTHETA= 2281(MAXT= 36000) NGRP= 442(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1534(MAXA= 36000) NBOND= 1385(MAXB= 36000) NTHETA= 2073(MAXT= 36000) NGRP= 234(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2182(MAXA= 36000) NBOND= 1817(MAXB= 36000) NTHETA= 2289(MAXT= 36000) NGRP= 450(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1534(MAXA= 36000) NBOND= 1385(MAXB= 36000) NTHETA= 2073(MAXT= 36000) NGRP= 234(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2182(MAXA= 36000) NBOND= 1817(MAXB= 36000) NTHETA= 2289(MAXT= 36000) NGRP= 450(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1546(MAXA= 36000) NBOND= 1393(MAXB= 36000) NTHETA= 2077(MAXT= 36000) NGRP= 238(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2194(MAXA= 36000) NBOND= 1825(MAXB= 36000) NTHETA= 2293(MAXT= 36000) NGRP= 454(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1552(MAXA= 36000) NBOND= 1397(MAXB= 36000) NTHETA= 2079(MAXT= 36000) NGRP= 240(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2200(MAXA= 36000) NBOND= 1829(MAXB= 36000) NTHETA= 2295(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1552(MAXA= 36000) NBOND= 1397(MAXB= 36000) NTHETA= 2079(MAXT= 36000) NGRP= 240(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2200(MAXA= 36000) NBOND= 1829(MAXB= 36000) NTHETA= 2295(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1552(MAXA= 36000) NBOND= 1397(MAXB= 36000) NTHETA= 2079(MAXT= 36000) NGRP= 240(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2200(MAXA= 36000) NBOND= 1829(MAXB= 36000) NTHETA= 2295(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1552(MAXA= 36000) NBOND= 1397(MAXB= 36000) NTHETA= 2079(MAXT= 36000) NGRP= 240(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2200(MAXA= 36000) NBOND= 1829(MAXB= 36000) NTHETA= 2295(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1552(MAXA= 36000) NBOND= 1397(MAXB= 36000) NTHETA= 2079(MAXT= 36000) NGRP= 240(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2200(MAXA= 36000) NBOND= 1829(MAXB= 36000) NTHETA= 2295(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1552(MAXA= 36000) NBOND= 1397(MAXB= 36000) NTHETA= 2079(MAXT= 36000) NGRP= 240(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2200(MAXA= 36000) NBOND= 1829(MAXB= 36000) NTHETA= 2295(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1594(MAXA= 36000) NBOND= 1425(MAXB= 36000) NTHETA= 2093(MAXT= 36000) NGRP= 254(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2242(MAXA= 36000) NBOND= 1857(MAXB= 36000) NTHETA= 2309(MAXT= 36000) NGRP= 470(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1774(MAXA= 36000) NBOND= 1545(MAXB= 36000) NTHETA= 2153(MAXT= 36000) NGRP= 314(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2422(MAXA= 36000) NBOND= 1977(MAXB= 36000) NTHETA= 2369(MAXT= 36000) NGRP= 530(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1939(MAXA= 36000) NBOND= 1655(MAXB= 36000) NTHETA= 2208(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2587(MAXA= 36000) NBOND= 2087(MAXB= 36000) NTHETA= 2424(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1942(MAXA= 36000) NBOND= 1657(MAXB= 36000) NTHETA= 2209(MAXT= 36000) NGRP= 370(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2590(MAXA= 36000) NBOND= 2089(MAXB= 36000) NTHETA= 2425(MAXT= 36000) NGRP= 586(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2083(MAXA= 36000) NBOND= 1751(MAXB= 36000) NTHETA= 2256(MAXT= 36000) NGRP= 417(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2731(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 2472(MAXT= 36000) NGRP= 633(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2215(MAXA= 36000) NBOND= 1839(MAXB= 36000) NTHETA= 2300(MAXT= 36000) NGRP= 461(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2863(MAXA= 36000) NBOND= 2271(MAXB= 36000) NTHETA= 2516(MAXT= 36000) NGRP= 677(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2425(MAXA= 36000) NBOND= 1979(MAXB= 36000) NTHETA= 2370(MAXT= 36000) NGRP= 531(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3073(MAXA= 36000) NBOND= 2411(MAXB= 36000) NTHETA= 2586(MAXT= 36000) NGRP= 747(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2437(MAXA= 36000) NBOND= 1987(MAXB= 36000) NTHETA= 2374(MAXT= 36000) NGRP= 535(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3085(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 2590(MAXT= 36000) NGRP= 751(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2521(MAXA= 36000) NBOND= 2043(MAXB= 36000) NTHETA= 2402(MAXT= 36000) NGRP= 563(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3169(MAXA= 36000) NBOND= 2475(MAXB= 36000) NTHETA= 2618(MAXT= 36000) NGRP= 779(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2749(MAXA= 36000) NBOND= 2195(MAXB= 36000) NTHETA= 2478(MAXT= 36000) NGRP= 639(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3397(MAXA= 36000) NBOND= 2627(MAXB= 36000) NTHETA= 2694(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2211(MAXB= 36000) NTHETA= 2486(MAXT= 36000) NGRP= 647(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3421(MAXA= 36000) NBOND= 2643(MAXB= 36000) NTHETA= 2702(MAXT= 36000) NGRP= 863(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2211(MAXB= 36000) NTHETA= 2486(MAXT= 36000) NGRP= 647(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3421(MAXA= 36000) NBOND= 2643(MAXB= 36000) NTHETA= 2702(MAXT= 36000) NGRP= 863(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2776(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 2487(MAXT= 36000) NGRP= 648(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3424(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 2703(MAXT= 36000) NGRP= 864(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2225(MAXB= 36000) NTHETA= 2493(MAXT= 36000) NGRP= 654(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 2657(MAXB= 36000) NTHETA= 2709(MAXT= 36000) NGRP= 870(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2225(MAXB= 36000) NTHETA= 2493(MAXT= 36000) NGRP= 654(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 2657(MAXB= 36000) NTHETA= 2709(MAXT= 36000) NGRP= 870(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2225(MAXB= 36000) NTHETA= 2493(MAXT= 36000) NGRP= 654(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 2657(MAXB= 36000) NTHETA= 2709(MAXT= 36000) NGRP= 870(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2962(MAXA= 36000) NBOND= 2337(MAXB= 36000) NTHETA= 2549(MAXT= 36000) NGRP= 710(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3610(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 2765(MAXT= 36000) NGRP= 926(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3136(MAXA= 36000) NBOND= 2453(MAXB= 36000) NTHETA= 2607(MAXT= 36000) NGRP= 768(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3784(MAXA= 36000) NBOND= 2885(MAXB= 36000) NTHETA= 2823(MAXT= 36000) NGRP= 984(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3136(MAXA= 36000) NBOND= 2453(MAXB= 36000) NTHETA= 2607(MAXT= 36000) NGRP= 768(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3784(MAXA= 36000) NBOND= 2885(MAXB= 36000) NTHETA= 2823(MAXT= 36000) NGRP= 984(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3136(MAXA= 36000) NBOND= 2453(MAXB= 36000) NTHETA= 2607(MAXT= 36000) NGRP= 768(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3784(MAXA= 36000) NBOND= 2885(MAXB= 36000) NTHETA= 2823(MAXT= 36000) NGRP= 984(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3328(MAXA= 36000) NBOND= 2581(MAXB= 36000) NTHETA= 2671(MAXT= 36000) NGRP= 832(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3976(MAXA= 36000) NBOND= 3013(MAXB= 36000) NTHETA= 2887(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 2749(MAXT= 36000) NGRP= 910(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3169(MAXB= 36000) NTHETA= 2965(MAXT= 36000) NGRP= 1126(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3613(MAXA= 36000) NBOND= 2771(MAXB= 36000) NTHETA= 2766(MAXT= 36000) NGRP= 927(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4261(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 2982(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3613(MAXA= 36000) NBOND= 2771(MAXB= 36000) NTHETA= 2766(MAXT= 36000) NGRP= 927(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4261(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 2982(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3661(MAXA= 36000) NBOND= 2803(MAXB= 36000) NTHETA= 2782(MAXT= 36000) NGRP= 943(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 2851(MAXB= 36000) NTHETA= 2806(MAXT= 36000) NGRP= 967(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3283(MAXB= 36000) NTHETA= 3022(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 2851(MAXB= 36000) NTHETA= 2806(MAXT= 36000) NGRP= 967(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3283(MAXB= 36000) NTHETA= 3022(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 2851(MAXB= 36000) NTHETA= 2806(MAXT= 36000) NGRP= 967(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3283(MAXB= 36000) NTHETA= 3022(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3775(MAXA= 36000) NBOND= 2879(MAXB= 36000) NTHETA= 2820(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4423(MAXA= 36000) NBOND= 3311(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4030(MAXA= 36000) NBOND= 3049(MAXB= 36000) NTHETA= 2905(MAXT= 36000) NGRP= 1066(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4678(MAXA= 36000) NBOND= 3481(MAXB= 36000) NTHETA= 3121(MAXT= 36000) NGRP= 1282(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4198(MAXA= 36000) NBOND= 3161(MAXB= 36000) NTHETA= 2961(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4846(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 3177(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4399(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3028(MAXT= 36000) NGRP= 1189(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5047(MAXA= 36000) NBOND= 3727(MAXB= 36000) NTHETA= 3244(MAXT= 36000) NGRP= 1405(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4399(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3028(MAXT= 36000) NGRP= 1189(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5047(MAXA= 36000) NBOND= 3727(MAXB= 36000) NTHETA= 3244(MAXT= 36000) NGRP= 1405(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4399(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3028(MAXT= 36000) NGRP= 1189(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5047(MAXA= 36000) NBOND= 3727(MAXB= 36000) NTHETA= 3244(MAXT= 36000) NGRP= 1405(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4408(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 3031(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5056(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 3247(MAXT= 36000) NGRP= 1408(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4423(MAXA= 36000) NBOND= 3311(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5071(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 3252(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4423(MAXA= 36000) NBOND= 3311(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5071(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 3252(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4423(MAXA= 36000) NBOND= 3311(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5071(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 3252(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4423(MAXA= 36000) NBOND= 3311(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5071(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 3252(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4423(MAXA= 36000) NBOND= 3311(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5071(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 3252(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4423(MAXA= 36000) NBOND= 3311(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5071(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 3252(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4423(MAXA= 36000) NBOND= 3311(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5071(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 3252(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4423(MAXA= 36000) NBOND= 3311(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5071(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 3252(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4480(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 3055(MAXT= 36000) NGRP= 1216(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5128(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 3271(MAXT= 36000) NGRP= 1432(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4480(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 3055(MAXT= 36000) NGRP= 1216(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5128(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 3271(MAXT= 36000) NGRP= 1432(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4480(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 3055(MAXT= 36000) NGRP= 1216(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5128(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 3271(MAXT= 36000) NGRP= 1432(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4480(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 3055(MAXT= 36000) NGRP= 1216(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5128(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 3271(MAXT= 36000) NGRP= 1432(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3060(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3060(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3060(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3060(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3060(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3060(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3060(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3060(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3060(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3060(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3060(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) VECTOR: minimum of selected elements = 1043.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 3060(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1042 atoms have been selected out of 4495 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/bc019267/9valid/c108a/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 26 and name HA ) (resid 26 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 39 and name HA ) (resid 39 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 39 and name HA ) (resid 39 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 49 and name HA ) (resid 49 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 29 and name HA ) (resid 29 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 28 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 28 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 41 and name HA ) (resid 44 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 15 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HN ) (resid 10 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB1 ) (resid 14 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB2 ) (resid 14 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 44 and name HA ) (resid 47 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 47 and name HA ) (resid 47 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB2 ) (resid 14 and name HA2 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB1 ) (resid 14 and name HA2 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 3 and name HA ) (resid 3 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 3 and name HA ) (resid 3 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 3 and name HN ) (resid 3 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 27 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 39 and name HB1 ) (resid 40 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 39 and name HN ) (resid 39 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 49 and name HB ) (resid 50 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 33 and name HA ) (resid 33 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 28 and name HA ) (resid 32 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 21 and name HB3 ) (resid 22 and name HN ) 0.000 0.000 4.140 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HN ) (resid 21 and name HB3 ) 0.000 0.000 3.520 %NOE-ERR: problem at 48 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 0 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.520 %NOE-ERR: problem at 49 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 29 and name HB ) (resid 30 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 33 and name HN ) (resid 33 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 44 and name HA ) (resid 47 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 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 4495 SELRPN: 1 atoms have been selected out of 4495 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 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 24 and name HN ) (resid 24 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 38 and name HN ) (resid 38 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 38 and name HN ) (resid 38 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 21 and name HB3 ) (resid 23 and name HN ) 0.000 0.000 4.350 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.350 %NOE-ERR: problem at 72 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 47 and name HA ) (resid 47 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 2 and name HB2 ) (resid 3 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB1 ) (resid 14 and name HA1 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 66 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 40 and name HB1 ) (resid 41 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 12 and name HA1 ) (resid 26 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 40 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 42 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 66 and name HB1 ) (resid 67 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 67 and name HN ) (resid 67 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 30 and name HA ) (resid 33 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 12 and name HA2 ) (resid 26 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 40 and name HA ) (resid 43 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 40 and name HA ) (resid 43 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 41 and name HA ) (resid 44 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 19 and name HA ) (resid 22 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 41 and name HA ) (resid 41 and name HG1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 46 and name HA ) (resid 46 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 44 and name HA ) (resid 44 and name HG ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 19 and name HB2 ) (resid 19 and name HG ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 19 and name HA ) (resid 19 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 15 and name HA ) (resid 15 and name HG ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 32 and name HA ) (resid 32 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 41 and name HA ) (resid 41 and name HG2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 32 and name HA ) (resid 32 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 42 and name HA ) (resid 42 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 45 and name HA ) (resid 45 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 19 and name HB1 ) (resid 19 and name HG ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 35 and name HA ) (resid 40 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HB2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 23 and name HB1 ) (resid 25 and name HE# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HB1 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HN ) (resid 26 and name HG11 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG12 ) (resid 27 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG11 ) (resid 27 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 19 and name HN ) (resid 19 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB1 ) (resid 11 and name HD1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB2 ) (resid 10 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB2 ) (resid 11 and name HD1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB2 ) (resid 10 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB1 ) (resid 10 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB1 ) (resid 10 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HD2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HD2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 1 and name HB2 ) (resid 2 and name HD1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 1 and name HB1 ) (resid 2 and name HD1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HG1 ) (resid 24 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HB2 ) (resid 24 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HG1 ) (resid 24 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HB1 ) (resid 24 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HB1 ) (resid 24 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HD1 ) (resid 24 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 21 and name HB2 ) (resid 34 and name HE1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 39 and name HB1 ) (resid 42 and name HB1 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 39 and name HB2 ) (resid 42 and name HB1 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HB1 ) (resid 24 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 17 and name HB2 ) (resid 24 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 17 and name HD1 ) (resid 24 and name HE# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 31 and name HG ) (resid 32 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 41 and name HG1 ) (resid 42 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 41 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HE# ) (resid 34 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HE# ) (resid 34 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 32 and name HA ) (resid 35 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 32 and name HA ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB2 ) (resid 21 and name HB3 ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 0 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB2 ) (resid 23 and name HB1 ) 0.000 0.000 5.310 %NOE-ERR: problem at 167 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 21 and name HB3 ) (resid 23 and name HG2 ) 0.000 0.000 6.600 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB3 ) (resid 23 and name HB1 ) 0.000 0.000 5.310 %NOE-ERR: problem at 169 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB3 ) (resid 23 and name HB2 ) 0.000 0.000 5.310 %NOE-ERR: problem at 170 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 43 and name HN ) (resid 43 and name HG1 ) 0.000 0.000 5.280 %NOE-ERR: problem at 171 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB2 ) (resid 11 and name HD2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HN ) (resid 11 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB1 ) (resid 11 and name HD2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 14 and name HA1 ) (resid 24 and name HD# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 19 and name HG ) (resid 20 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HD2 ) (resid 27 and name HA ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 45 and name HN ) (resid 45 and name HG1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 46 and name HA ) (resid 46 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB2 ) (resid 21 and name HB2 ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB2 ) (resid 31 and name HG ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB1 ) (resid 31 and name HG ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB1 ) (resid 34 and name HD2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB1 ) (resid 25 and name HE# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB2 ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HA ) (resid 8 and name HD2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HA ) (resid 8 and name HD1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 35 and name HA ) (resid 40 and name HD2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HG2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HB1 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HB2 ) (resid 24 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HD1 ) (resid 24 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 12 and name HA2 ) (resid 16 and name HD2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 45 and name HN ) (resid 45 and name HG2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 45 and name HA ) (resid 45 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HN ) (resid 10 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 35 and name HA ) (resid 40 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 28 and name HG ) (resid 29 and name HA ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 42 and name HA ) (resid 42 and name HG1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HB2 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HB1 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HA ) (resid 26 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 44 and name HA ) (resid 44 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 44 and name HA ) (resid 44 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 15 and name HA ) (resid 15 and name HD1# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 19 and name HA ) (resid 19 and name HD2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 4 and name HB# ) (resid 5 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HB1 ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD22 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD21 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 28 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 43 and name HD2 ) (resid 47 and name HD2# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 43 and name HD1 ) (resid 47 and name HD2# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 1 and name HB1 ) (resid 4 and name HB# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 25 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 18 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 31 and name HD1# ) (resid 34 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 31 and name HD1# ) (resid 32 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB2 ) (resid 10 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HA ) (resid 10 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 10 and name HN ) (resid 10 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 10 and name HD2# ) (resid 24 and name HD# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD2 ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 44 and name HN ) (resid 44 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 17 and name HD1 ) (resid 19 and name HD2# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HD2# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 26 and name HD1# ) (resid 27 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HN ) (resid 26 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 44 and name HN ) (resid 44 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 44 and name HD1# ) (resid 45 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 20 and name HB# ) (resid 40 and name HE1 ) 0.000 0.000 3.680 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 1 and name HB2 ) (resid 4 and name HB# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 54 and name HA ) (resid 57 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 15 and name HA ) (resid 15 and name HD2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 6 and name HD# ) (resid 15 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 6 and name HE# ) (resid 15 and name HD1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB1 ) (resid 10 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 31 and name HD1# ) (resid 35 and name HE# ) 0.000 0.000 6.850 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 11 and name HB2 ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 25 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 11 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 26 and name HD1# ) (resid 27 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HA ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 19 and name HA ) (resid 22 and name HB# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 25 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 15 and name HD2# ) (resid 16 and name HN ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HA ) (resid 10 and name HD1# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD1 ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HD1# ) (resid 24 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 10 and name HD1# ) (resid 24 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 28 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 3 and name HN ) (resid 4 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 60 and name HN ) (resid 60 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 53 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 66 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 1 and name HN ) (resid 1 and name HB2 ) 0.000 0.000 3.140 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 58 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.170 %NOE-ERR: problem at 286 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 29 and name HN ) (resid 29 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 29 and name HN ) (resid 30 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 5 and name HN ) (resid 5 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 58 and name HN ) (resid 58 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 39 and name HN ) (resid 39 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 2 and name HB1 ) (resid 3 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 3 and name HN ) (resid 3 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 15 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 21 and name HN ) (resid 22 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 22 and name HN ) (resid 22 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 21 and name HA ) (resid 22 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 33 and name HB ) (resid 34 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HN ) (resid 13 and name HA1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 39 and name HB2 ) (resid 40 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 49 and name HN ) (resid 49 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 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 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 30 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 41 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 15 and name HN ) (resid 15 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 15 and name HN ) (resid 15 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 40 and name HB2 ) (resid 41 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 35 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 34 and name HN ) (resid 36 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 46 and name HA ) (resid 48 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 27 and name HA ) (resid 28 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 12 and name HN ) (resid 13 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HA ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 9 and name HN ) (resid 10 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HN ) (resid 10 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 8 and name HA ) (resid 10 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 19 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 20 and name HN ) (resid 22 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 24 and name HN ) (resid 24 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 23 and name HB2 ) (resid 24 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 42 and name HN ) (resid 43 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 39 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HA ) (resid 14 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HA ) (resid 27 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 50 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 49 and name HN ) (resid 50 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 50 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 5 and name HB1 ) (resid 6 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 5 and name HB2 ) (resid 6 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 44 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 66 and name HB2 ) (resid 67 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 27 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 23 and name HB1 ) (resid 24 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 38 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 1 and name HN ) (resid 1 and name HB1 ) 0.000 0.000 3.140 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 3.420 %NOE-ERR: problem at 417 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HN ) (resid 13 and name HA2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 30 and name HN ) (resid 30 and name HD22 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 15 and name HG ) (resid 16 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HN ) (resid 26 and name HG12 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 6 and name HD# ) (resid 7 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 46 and name HN ) (resid 46 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 44 and name HG ) (resid 45 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 32 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 32 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 32 and name HN ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 32 and name HN ) (resid 35 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 44 and name HN ) (resid 44 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 15 and name HN ) (resid 15 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 23 and name HN ) (resid 23 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 23 and name HN ) (resid 23 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HN ) (resid 24 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 18 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HN ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HN ) (resid 11 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 42 and name HN ) (resid 42 and name HG1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 8 and name HD2 ) (resid 9 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 8 and name HG2 ) (resid 9 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 8 and name HD1 ) (resid 9 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 32 and name HG2 ) (resid 33 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 14 and name HN ) (resid 24 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 25 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 32 and name HG1 ) (resid 33 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 30 and name HN ) (resid 30 and name HD21 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 29 and name HB ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 29 and name HB ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 8 and name HG1 ) (resid 9 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 35 and name HN ) (resid 35 and name HE# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 17 and name HN ) (resid 24 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 57 and name HB# ) (resid 59 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 29 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 15 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 33 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HN ) (resid 10 and name HD2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 44 and name HD2# ) (resid 45 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 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 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 15 and name HN ) (resid 15 and name HD2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 15 and name HN ) (resid 15 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 31 and name HN ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 31 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 10 and name HN ) (resid 10 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HN ) (resid 15 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 7 and name HN ) (resid 15 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 35 and name HD# ) (resid 40 and name HE1 ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HZ ) (resid 34 and name HE1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 21 and name HB3 ) (resid 34 and name HE1 ) 0.000 0.000 3.730 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 6.340 %NOE-ERR: problem at 483 -999.000 -999.000 -999.000 -999.000 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 14 and name HA2 ) (resid 24 and name HD# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB1 ) (resid 24 and name HD# ) 0.000 0.000 6.460 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB2 ) (resid 24 and name HD# ) 0.000 0.000 6.460 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 25 and name HD# ) (resid 30 and name HB1 ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HD# ) (resid 30 and name HB2 ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HD# ) (resid 31 and name HB1 ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HD# ) (resid 31 and name HB2 ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HD# ) (resid 31 and name HG ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HD# ) (resid 30 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 4 and name HA ) (resid 6 and name HD# ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 4 and name HA ) (resid 6 and name HE# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 18 and name HA ) (resid 35 and name HE# ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 35 and name HE# ) (resid 40 and name HE1 ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB1 ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 31 and name HG ) (resid 35 and name HE# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 4 and name HA ) (resid 6 and name HZ ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HE# ) (resid 31 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB2 ) (resid 25 and name HE# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 25 and name HE# ) (resid 31 and name HG ) 0.000 0.000 5.890 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 31 and name HG ) (resid 35 and name HD# ) 0.000 0.000 6.720 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 34 and name HD2 ) (resid 35 and name HD# ) 0.000 0.000 5.640 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB2 ) (resid 34 and name HD2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB2 ) (resid 25 and name HZ ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 14 and name HA2 ) (resid 24 and name HE# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 14 and name HA1 ) (resid 24 and name HE# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 17 and name HD2 ) (resid 24 and name HE# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 17 and name HB2 ) (resid 24 and name HE# ) 0.000 0.000 6.270 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 17 and name HB1 ) (resid 24 and name HE# ) 0.000 0.000 6.270 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB1 ) (resid 25 and name HZ ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 23 and name HB2 ) (resid 25 and name HE# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 16 and name HN ) (resid 16 and name HD2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 12 and name HA1 ) (resid 16 and name HD2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 31 and name HG ) (resid 35 and name HZ ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 34 and name HD2 ) (resid 35 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 17 and name HA ) (resid 25 and name HD# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 25 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 6 and name HD# ) (resid 15 and name HD1# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 25 and name HE# ) (resid 31 and name HD1# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 31 and name HD1# ) (resid 35 and name HZ ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 31 and name HD1# ) (resid 34 and name HD2 ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HD2# ) (resid 24 and name HE# ) 0.000 0.000 6.580 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 52 and name HE# ) (resid 57 and name HB# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 31 and name HD1# ) (resid 35 and name HD# ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 52 and name HD# ) (resid 57 and name HB# ) 0.000 0.000 7.680 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 18 and name CB ) (resid 21 and name ZN ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 0 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 18 and name SG ) (resid 21 and name ZN ) 0.000 0.000 2.300 %NOE-ERR: problem at 533 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 0 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name ZN ) (resid 34 and name NE2 ) 0.000 0.000 2.000 %NOE-ERR: problem at 534 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name ZN ) (resid 40 and name NE2 ) 0.000 0.000 2.000 %NOE-ERR: problem at 535 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 1 and name HA ) (resid 2 and name HG# ) 0.000 0.000 5.140 %NOE-ERR: problem at 536 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 1 and name HB# ) (resid 2 and name HD# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 1 and name HB2 ) (resid 2 and name HD2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 1 and name HB1 ) (resid 2 and name HD2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 1 and name HB# ) (resid 4 and name HB# ) 0.000 0.000 5.090 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 2 and name HB# ) (resid 3 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 2 and name HD# ) (resid 3 and name HN ) 0.000 0.000 5.000 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 5 and name HN ) (resid 5 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 5 and name HA ) (resid 5 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 6 and name HN ) (resid 6 and name HB# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 6 and name HA ) (resid 6 and name HB# ) 0.000 0.000 2.780 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 6 and name HB# ) (resid 15 and name HD1# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 6 and name HB# ) (resid 15 and name HD2# ) 0.000 0.000 6.140 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 7 and name HN ) (resid 13 and name HA# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 7 and name HA ) (resid 8 and name HD# ) 0.000 0.000 2.530 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB# ) (resid 8 and name HD# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HD1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HD1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB# ) (resid 10 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB# ) (resid 10 and name HB# ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB# ) (resid 10 and name HG ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 7 and name HB# ) (resid 10 and name HD2# ) 0.000 0.000 4.910 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 4.600 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 8 and name HD# ) (resid 9 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HN ) (resid 10 and name HB# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 10 and name HN ) (resid 11 and name HD# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 10 and name HA ) (resid 11 and name HD# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 10 and name HA ) (resid 24 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB# ) (resid 10 and name HG ) 0.000 0.000 2.660 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB# ) (resid 11 and name HD# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB# ) (resid 14 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB# ) (resid 14 and name HA# ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB2 ) (resid 14 and name HA1 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 10 and name HB# ) (resid 24 and name HD# ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD# ) 0.000 0.000 4.600 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD# ) 0.000 0.000 6.410 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA# ) 0.000 0.000 5.170 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 11 and name HA ) (resid 12 and name HA# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HB# ) (resid 24 and name HB# ) 0.000 0.000 5.190 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 11 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 11 and name HG# ) (resid 24 and name HB# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 11 and name HG2 ) (resid 24 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HG2 ) (resid 24 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HD# ) (resid 24 and name HB# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 11 and name HD2 ) (resid 24 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 11 and name HD2 ) (resid 24 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 12 and name HA# ) (resid 16 and name HD2 ) 0.000 0.000 2.680 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 14 and name HA# ) (resid 24 and name HD# ) 0.000 0.000 5.710 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 14 and name HA# ) (resid 24 and name HE# ) 0.000 0.000 5.830 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 16 and name HN ) (resid 25 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 16 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HB# ) (resid 31 and name HB# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HB2 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HB1 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HB# ) (resid 31 and name HG ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 16 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 17 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 3.590 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.340 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 17 and name HB# ) (resid 24 and name HD# ) 0.000 0.000 5.710 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 17 and name HB# ) (resid 24 and name HE# ) 0.000 0.000 6.020 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 17 and name HD# ) (resid 19 and name HD# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HD1# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 17 and name HD1 ) (resid 19 and name HD1# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 17 and name HD# ) (resid 24 and name HE# ) 0.000 0.000 5.580 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB# ) (resid 21 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB# ) (resid 21 and name QB ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 0 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 18 and name HB1 ) (resid 21 and name HB2 ) 0.000 0.000 5.790 %NOE-ERR: problem at 612 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB1 ) (resid 21 and name HB3 ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 0 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 18 and name HB# ) (resid 22 and name HN ) 0.000 0.000 5.110 %NOE-ERR: problem at 614 -999.000 -999.000 -999.000 -999.000 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB# ) (resid 25 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB# ) (resid 31 and name HG ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB# ) (resid 34 and name HD2 ) 0.000 0.000 3.120 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB# ) (resid 35 and name HD# ) 0.000 0.000 7.420 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 18 and name HB# ) (resid 35 and name HE# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 19 and name HN ) (resid 19 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 NOE>assign (resid 19 and name HA ) (resid 19 and name HB# ) 0.000 0.000 2.700 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 19 and name HA ) (resid 19 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 NOE>assign (resid 19 and name HD# ) (resid 20 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 19 and name HD# ) (resid 22 and name HN ) 0.000 0.000 8.000 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 21 and name HN ) (resid 21 and name QB ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 0 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 22 and name HN ) 0.000 0.000 3.980 %NOE-ERR: problem at 629 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 23 and name HN ) 0.000 0.000 4.060 %NOE-ERR: problem at 630 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 23 and name HB# ) 0.000 0.000 4.440 %NOE-ERR: problem at 631 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 23 and name HG# ) 0.000 0.000 5.460 %NOE-ERR: problem at 632 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB2 ) (resid 23 and name HG1 ) 0.000 0.000 6.600 %NOE-ERR: problem at 633 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 21 and name HB3 ) (resid 23 and name HG1 ) 0.000 0.000 6.600 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 34 and name HE1 ) 0.000 0.000 3.530 %NOE-ERR: problem at 635 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 23 and name HN ) (resid 23 and name HB# ) 0.000 0.000 3.810 %NOE-ERR: problem at 636 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 23 and name HN ) (resid 23 and name HG# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 23 and name HN ) (resid 23 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 23 and name HA ) (resid 23 and name HD# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 3.510 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 23 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 23 and name HG# ) (resid 24 and name HN ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 23 and name HD# ) (resid 24 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 25 and name HA ) (resid 26 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HB# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HB# ) (resid 31 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 25 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.400 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 25 and name HD# ) (resid 31 and name HB# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 25 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 26 and name HN ) (resid 30 and name HB# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HB# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD2# ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG1# ) (resid 27 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG1# ) (resid 27 and name HB# ) 0.000 0.000 6.630 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG1# ) (resid 30 and name HB# ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HB2 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HB2 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 26 and name HG1# ) (resid 30 and name HD2# ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 26 and name HD1# ) (resid 27 and name HB# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD2# ) 0.000 0.000 5.330 SELRPN: 3 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 27 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 27 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 27 and name HB# ) (resid 29 and name HB ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 29 and name HA ) (resid 32 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 30 and name HN ) (resid 30 and name HD2# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.550 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 32 and name HA ) (resid 32 and name HG# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 32 and name HA ) (resid 32 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 32 and name HA ) (resid 32 and name HE# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 32 and name HB# ) (resid 32 and name HG# ) 0.000 0.000 2.480 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 32 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 32 and name HB# ) (resid 34 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 33 and name HA ) (resid 36 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 33 and name HA ) (resid 36 and name HD# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 34 and name HB# ) (resid 34 and name HD2 ) 0.000 0.000 3.480 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 34 and name HE1 ) (resid 40 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 35 and name HA ) (resid 40 and name HB# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 35 and name HB# ) (resid 40 and name HD2 ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 36 and name HN ) (resid 36 and name HD# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 37 and name HB# ) (resid 40 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 38 and name HN ) (resid 38 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 38 and name HA ) (resid 38 and name HB# ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 38 and name HA ) (resid 41 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 38 and name HA ) (resid 41 and name HD# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 38 and name HB# ) (resid 38 and name HD# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 38 and name HB# ) (resid 39 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 39 and name HN ) (resid 39 and name HB# ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 39 and name HA ) (resid 42 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 39 and name HA ) (resid 42 and name HD# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 39 and name HB# ) (resid 42 and name HB# ) 0.000 0.000 5.530 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 39 and name HB2 ) (resid 42 and name HB2 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 39 and name HB1 ) (resid 42 and name HB2 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 40 and name HN ) (resid 40 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 40 and name HA ) (resid 43 and name HB# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 40 and name HB# ) (resid 40 and name HD2 ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 41 and name HN ) (resid 41 and name HD# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 41 and name HA ) (resid 41 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 41 and name HA ) (resid 44 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 41 and name HA ) (resid 44 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.080 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 41 and name HE# ) (resid 42 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 42 and name HN ) (resid 42 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 42 and name HN ) (resid 42 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 42 and name HA ) (resid 42 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 42 and name HA ) (resid 42 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 42 and name HA ) (resid 42 and name HD# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 42 and name HG# ) (resid 44 and name HN ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 43 and name HA ) (resid 43 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.450 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 43 and name HG# ) (resid 47 and name HD# ) 0.000 0.000 8.140 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 NOE>assign (resid 43 and name HD# ) (resid 47 and name HD# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 NOE>assign (resid 43 and name HD2 ) (resid 47 and name HD1# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 43 and name HD1 ) (resid 47 and name HD1# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 44 and name HA ) (resid 44 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 NOE>assign (resid 44 and name HA ) (resid 47 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 44 and name HA ) (resid 47 and name HD# ) 0.000 0.000 6.450 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 NOE>assign (resid 44 and name HD# ) (resid 45 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 45 and name HN ) (resid 45 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 45 and name HN ) (resid 45 and name HD# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 45 and name HA ) (resid 45 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 45 and name HA ) (resid 45 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 45 and name HA ) (resid 45 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 45 and name HB# ) (resid 45 and name HE# ) 0.000 0.000 6.170 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 45 and name HG# ) (resid 46 and name HN ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 46 and name HA ) (resid 46 and name HB# ) 0.000 0.000 2.690 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 46 and name HA ) (resid 46 and name HG# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 46 and name HA ) (resid 46 and name HE2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 47 and name HN ) (resid 47 and name HD# ) 0.000 0.000 6.420 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 NOE>assign (resid 47 and name HA ) (resid 47 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 47 and name HD# ) (resid 48 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 48 and name HA ) (resid 48 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 48 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 49 and name HG# ) (resid 50 and name HN ) 0.000 0.000 6.480 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 50 and name HN ) (resid 50 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 50 and name HA ) (resid 50 and name HG# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 5.250 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 52 and name HN ) (resid 52 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 52 and name HA ) (resid 52 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 52 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 52 and name HB# ) (resid 57 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 3 atoms have been selected out of 4495 NOE>assign (resid 52 and name HD# ) (resid 56 and name HB# ) 0.000 0.000 6.940 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 52 and name HE# ) (resid 56 and name HB# ) 0.000 0.000 7.020 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 53 and name HN ) (resid 56 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 54 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 56 and name HN ) (resid 56 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 56 and name HA ) (resid 56 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 58 and name HN ) (resid 58 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 58 and name HA ) (resid 58 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 58 and name HA ) (resid 58 and name HG# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 58 and name HG# ) (resid 59 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 59 and name HN ) (resid 59 and name HB# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 59 and name HN ) (resid 59 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 59 and name HA ) (resid 59 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 NOE>assign (resid 62 and name HN ) (resid 62 and name HA# ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 65 and name HA ) (resid 65 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 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/bc019267/9valid/c108a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4495 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4495 force-constant= 1 -30 11 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3453 atoms have been selected out of 4495 SELRPN: 3453 atoms have been selected out of 4495 SELRPN: 3453 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1042 atoms have been selected out of 4495 SELRPN: 1042 atoms have been selected out of 4495 SELRPN: 1042 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1042 atoms have been selected out of 4495 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10359 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9268 exclusions, 2702 interactions(1-4) and 6566 GB exclusions NBONDS: found 395536 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8101.370 grad(E)=17.997 E(BOND)=285.886 E(ANGL)=311.392 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1194.238 E(ELEC)=-10464.676 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8189.498 grad(E)=16.898 E(BOND)=290.654 E(ANGL)=318.482 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1186.090 E(ELEC)=-10556.513 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8312.881 grad(E)=16.487 E(BOND)=372.396 E(ANGL)=436.487 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1160.973 E(ELEC)=-10854.526 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8467.230 grad(E)=15.670 E(BOND)=487.585 E(ANGL)=365.275 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1141.499 E(ELEC)=-11033.379 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8536.421 grad(E)=15.889 E(BOND)=708.838 E(ANGL)=320.143 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1119.593 E(ELEC)=-11256.784 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8748.147 grad(E)=15.615 E(BOND)=747.526 E(ANGL)=322.450 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1122.784 E(ELEC)=-11512.698 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8882.911 grad(E)=16.873 E(BOND)=1023.227 E(ANGL)=341.328 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1142.437 E(ELEC)=-11961.692 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9238.672 grad(E)=18.706 E(BOND)=891.844 E(ANGL)=390.870 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1190.707 E(ELEC)=-12283.883 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9238.834 grad(E)=18.848 E(BOND)=891.703 E(ANGL)=396.029 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1192.413 E(ELEC)=-12290.769 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9606.436 grad(E)=17.435 E(BOND)=871.229 E(ANGL)=393.202 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1252.985 E(ELEC)=-12695.642 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9608.771 grad(E)=17.126 E(BOND)=863.514 E(ANGL)=376.707 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1246.325 E(ELEC)=-12667.108 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9745.681 grad(E)=16.181 E(BOND)=645.852 E(ANGL)=355.910 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1236.823 E(ELEC)=-12556.056 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9752.940 grad(E)=15.670 E(BOND)=674.867 E(ANGL)=338.710 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1238.250 E(ELEC)=-12576.556 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9815.233 grad(E)=15.333 E(BOND)=596.695 E(ANGL)=323.725 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1234.423 E(ELEC)=-12541.866 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9835.422 grad(E)=15.608 E(BOND)=542.235 E(ANGL)=327.362 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1231.143 E(ELEC)=-12507.952 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9889.008 grad(E)=15.939 E(BOND)=478.691 E(ANGL)=410.449 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1217.480 E(ELEC)=-12567.418 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9893.737 grad(E)=15.560 E(BOND)=489.717 E(ANGL)=378.820 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1220.195 E(ELEC)=-12554.259 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9980.951 grad(E)=15.442 E(BOND)=445.130 E(ANGL)=375.653 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1214.171 E(ELEC)=-12587.696 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10074.813 grad(E)=16.224 E(BOND)=435.485 E(ANGL)=379.738 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1210.523 E(ELEC)=-12672.349 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10281.287 grad(E)=16.520 E(BOND)=572.118 E(ANGL)=356.636 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1187.434 E(ELEC)=-12969.264 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10285.010 grad(E)=16.841 E(BOND)=607.082 E(ANGL)=365.106 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1186.559 E(ELEC)=-13015.547 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395826 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10347.022 grad(E)=16.839 E(BOND)=919.424 E(ANGL)=378.596 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1158.990 E(ELEC)=-13375.822 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10408.305 grad(E)=15.396 E(BOND)=752.787 E(ANGL)=326.909 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1167.446 E(ELEC)=-13227.237 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10446.371 grad(E)=15.240 E(BOND)=704.512 E(ANGL)=325.549 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1163.630 E(ELEC)=-13211.852 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10471.990 grad(E)=15.481 E(BOND)=653.180 E(ANGL)=330.970 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1157.581 E(ELEC)=-13185.511 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10520.320 grad(E)=16.027 E(BOND)=602.501 E(ANGL)=372.885 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1163.743 E(ELEC)=-13231.240 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10523.826 grad(E)=15.655 E(BOND)=610.069 E(ANGL)=354.081 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1162.067 E(ELEC)=-13221.833 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10597.183 grad(E)=15.602 E(BOND)=576.550 E(ANGL)=363.247 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1182.628 E(ELEC)=-13291.398 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10611.728 grad(E)=15.941 E(BOND)=576.133 E(ANGL)=381.048 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1202.374 E(ELEC)=-13343.073 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10649.088 grad(E)=16.175 E(BOND)=539.500 E(ANGL)=351.360 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1220.858 E(ELEC)=-13332.596 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10666.831 grad(E)=15.358 E(BOND)=548.287 E(ANGL)=335.942 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1213.584 E(ELEC)=-13336.433 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10703.970 grad(E)=15.250 E(BOND)=554.397 E(ANGL)=332.703 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1217.499 E(ELEC)=-13380.359 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-10778.558 grad(E)=15.745 E(BOND)=646.763 E(ANGL)=350.070 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1243.425 E(ELEC)=-13590.606 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-10818.655 grad(E)=16.818 E(BOND)=795.031 E(ANGL)=383.082 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1276.852 E(ELEC)=-13845.410 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-10847.149 grad(E)=15.636 E(BOND)=719.031 E(ANGL)=343.964 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1260.690 E(ELEC)=-13742.624 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10948.208 grad(E)=15.338 E(BOND)=661.567 E(ANGL)=332.969 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1279.040 E(ELEC)=-13793.574 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396427 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-10999.313 grad(E)=15.725 E(BOND)=637.612 E(ANGL)=340.581 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1313.895 E(ELEC)=-13863.191 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-10965.229 grad(E)=17.936 E(BOND)=624.692 E(ANGL)=498.591 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1371.197 E(ELEC)=-14031.498 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11070.107 grad(E)=15.433 E(BOND)=606.441 E(ANGL)=359.422 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1335.093 E(ELEC)=-13942.854 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11109.491 grad(E)=15.207 E(BOND)=558.571 E(ANGL)=340.710 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1345.125 E(ELEC)=-13925.687 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | 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 | ------------------------------------------------------------------------------- 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 4495 X-PLOR> vector do (refx=x) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refy=y) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refz=z) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1683 atoms have been selected out of 4495 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4495 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4495 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4495 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4495 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4495 SELRPN: 0 atoms have been selected out of 4495 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13485 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9268 exclusions, 2702 interactions(1-4) and 6566 GB exclusions NBONDS: found 396565 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 =-11109.491 grad(E)=15.207 E(BOND)=558.571 E(ANGL)=340.710 | | E(DIHE)=501.670 E(IMPR)=45.535 E(VDW )=1345.125 E(ELEC)=-13925.687 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11124.523 grad(E)=14.857 E(BOND)=547.026 E(ANGL)=339.482 | | E(DIHE)=501.642 E(IMPR)=45.540 E(VDW )=1343.329 E(ELEC)=-13926.064 | | E(HARM)=0.001 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=23.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11244.066 grad(E)=11.818 E(BOND)=457.541 E(ANGL)=329.114 | | E(DIHE)=501.394 E(IMPR)=45.622 E(VDW )=1327.700 E(ELEC)=-13929.460 | | E(HARM)=0.053 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=22.952 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11441.899 grad(E)=6.929 E(BOND)=351.936 E(ANGL)=301.332 | | E(DIHE)=500.584 E(IMPR)=46.538 E(VDW )=1276.762 E(ELEC)=-13942.145 | | E(HARM)=1.009 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=21.370 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11549.433 grad(E)=4.716 E(BOND)=313.530 E(ANGL)=288.703 | | E(DIHE)=499.650 E(IMPR)=46.740 E(VDW )=1239.089 E(ELEC)=-13958.715 | | E(HARM)=1.502 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=19.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-11597.095 grad(E)=6.406 E(BOND)=335.634 E(ANGL)=282.134 | | E(DIHE)=498.500 E(IMPR)=47.205 E(VDW )=1198.074 E(ELEC)=-13979.228 | | E(HARM)=2.774 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=17.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11732.627 grad(E)=5.343 E(BOND)=342.281 E(ANGL)=228.018 | | E(DIHE)=496.240 E(IMPR)=88.911 E(VDW )=1119.284 E(ELEC)=-14027.713 | | E(HARM)=6.790 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=13.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-11726.071 grad(E)=9.241 E(BOND)=431.654 E(ANGL)=218.476 | | E(DIHE)=494.485 E(IMPR)=102.059 E(VDW )=1070.773 E(ELEC)=-14066.814 | | E(HARM)=12.423 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=10.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-11744.739 grad(E)=6.776 E(BOND)=372.871 E(ANGL)=219.825 | | E(DIHE)=495.440 E(IMPR)=95.180 E(VDW )=1095.976 E(ELEC)=-14045.364 | | E(HARM)=9.064 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=11.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-11848.032 grad(E)=8.054 E(BOND)=423.230 E(ANGL)=217.680 | | E(DIHE)=491.177 E(IMPR)=100.922 E(VDW )=1009.051 E(ELEC)=-14121.125 | | E(HARM)=23.263 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=7.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-11871.445 grad(E)=5.674 E(BOND)=368.652 E(ANGL)=209.679 | | E(DIHE)=492.390 E(IMPR)=98.570 E(VDW )=1030.937 E(ELEC)=-14098.657 | | E(HARM)=18.089 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=8.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11956.021 grad(E)=4.799 E(BOND)=352.408 E(ANGL)=199.796 | | E(DIHE)=490.506 E(IMPR)=97.041 E(VDW )=998.412 E(ELEC)=-14127.115 | | E(HARM)=25.641 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=6.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.788 grad(E)=4.341 E(BOND)=347.173 E(ANGL)=199.698 | | E(DIHE)=490.664 E(IMPR)=97.038 E(VDW )=1001.001 E(ELEC)=-14124.673 | | E(HARM)=24.896 E(CDIH)=0.436 E(NCS )=0.000 E(NOE )=6.978 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12033.166 grad(E)=2.977 E(BOND)=322.843 E(ANGL)=197.772 | | E(DIHE)=489.127 E(IMPR)=94.628 E(VDW )=977.868 E(ELEC)=-14155.037 | | E(HARM)=33.101 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=6.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12056.349 grad(E)=4.440 E(BOND)=331.958 E(ANGL)=205.499 | | E(DIHE)=487.731 E(IMPR)=94.212 E(VDW )=959.168 E(ELEC)=-14183.421 | | E(HARM)=42.507 E(CDIH)=0.369 E(NCS )=0.000 E(NOE )=5.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-12065.364 grad(E)=8.008 E(BOND)=383.866 E(ANGL)=224.414 | | E(DIHE)=485.007 E(IMPR)=102.589 E(VDW )=924.524 E(ELEC)=-14258.570 | | E(HARM)=67.139 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=5.254 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0004 ----------------------- | Etotal =-12108.730 grad(E)=3.740 E(BOND)=323.247 E(ANGL)=207.668 | | E(DIHE)=486.277 E(IMPR)=97.733 E(VDW )=939.437 E(ELEC)=-14223.119 | | E(HARM)=54.444 E(CDIH)=0.252 E(NCS )=0.000 E(NOE )=5.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-12161.989 grad(E)=2.823 E(BOND)=312.395 E(ANGL)=195.665 | | E(DIHE)=485.392 E(IMPR)=96.531 E(VDW )=931.783 E(ELEC)=-14249.328 | | E(HARM)=60.057 E(CDIH)=0.204 E(NCS )=0.000 E(NOE )=5.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-12172.864 grad(E)=4.012 E(BOND)=324.532 E(ANGL)=191.876 | | E(DIHE)=484.772 E(IMPR)=96.354 E(VDW )=927.006 E(ELEC)=-14267.560 | | E(HARM)=64.533 E(CDIH)=0.207 E(NCS )=0.000 E(NOE )=5.416 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12233.237 grad(E)=3.753 E(BOND)=328.351 E(ANGL)=183.067 | | E(DIHE)=483.462 E(IMPR)=97.370 E(VDW )=921.550 E(ELEC)=-14329.339 | | E(HARM)=75.818 E(CDIH)=0.178 E(NCS )=0.000 E(NOE )=6.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12233.415 grad(E)=3.550 E(BOND)=325.870 E(ANGL)=182.752 | | E(DIHE)=483.529 E(IMPR)=97.274 E(VDW )=921.739 E(ELEC)=-14326.158 | | E(HARM)=75.158 E(CDIH)=0.177 E(NCS )=0.000 E(NOE )=6.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12282.831 grad(E)=3.246 E(BOND)=326.369 E(ANGL)=181.729 | | E(DIHE)=482.529 E(IMPR)=96.818 E(VDW )=918.855 E(ELEC)=-14382.433 | | E(HARM)=85.575 E(CDIH)=0.212 E(NCS )=0.000 E(NOE )=7.514 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12282.901 grad(E)=3.370 E(BOND)=327.728 E(ANGL)=182.082 | | E(DIHE)=482.490 E(IMPR)=96.819 E(VDW )=918.789 E(ELEC)=-14384.625 | | E(HARM)=86.027 E(CDIH)=0.215 E(NCS )=0.000 E(NOE )=7.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12324.127 grad(E)=3.548 E(BOND)=337.601 E(ANGL)=177.630 | | E(DIHE)=480.937 E(IMPR)=95.108 E(VDW )=920.160 E(ELEC)=-14442.835 | | E(HARM)=97.865 E(CDIH)=0.226 E(NCS )=0.000 E(NOE )=9.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12324.327 grad(E)=3.313 E(BOND)=334.748 E(ANGL)=177.439 | | E(DIHE)=481.036 E(IMPR)=95.185 E(VDW )=920.003 E(ELEC)=-14439.048 | | E(HARM)=97.023 E(CDIH)=0.222 E(NCS )=0.000 E(NOE )=9.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-12369.671 grad(E)=3.097 E(BOND)=339.510 E(ANGL)=174.532 | | E(DIHE)=479.172 E(IMPR)=97.855 E(VDW )=920.284 E(ELEC)=-14503.827 | | E(HARM)=112.712 E(CDIH)=0.313 E(NCS )=0.000 E(NOE )=9.778 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-12370.485 grad(E)=3.519 E(BOND)=344.762 E(ANGL)=175.267 | | E(DIHE)=478.900 E(IMPR)=98.296 E(VDW )=920.500 E(ELEC)=-14513.790 | | E(HARM)=115.331 E(CDIH)=0.342 E(NCS )=0.000 E(NOE )=9.906 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12415.523 grad(E)=3.182 E(BOND)=354.087 E(ANGL)=174.281 | | E(DIHE)=476.461 E(IMPR)=98.879 E(VDW )=918.205 E(ELEC)=-14585.058 | | E(HARM)=137.514 E(CDIH)=0.356 E(NCS )=0.000 E(NOE )=9.751 | | E(COUP)=0.000 E(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 =-12415.536 grad(E)=3.134 E(BOND)=353.415 E(ANGL)=174.112 | | E(DIHE)=476.499 E(IMPR)=98.863 E(VDW )=918.219 E(ELEC)=-14583.865 | | E(HARM)=137.115 E(CDIH)=0.354 E(NCS )=0.000 E(NOE )=9.752 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12450.002 grad(E)=2.966 E(BOND)=346.264 E(ANGL)=181.081 | | E(DIHE)=474.810 E(IMPR)=99.174 E(VDW )=917.051 E(ELEC)=-14632.891 | | E(HARM)=155.077 E(CDIH)=0.182 E(NCS )=0.000 E(NOE )=9.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.039 grad(E)=2.874 E(BOND)=345.648 E(ANGL)=180.655 | | E(DIHE)=474.862 E(IMPR)=99.158 E(VDW )=917.057 E(ELEC)=-14631.342 | | E(HARM)=154.478 E(CDIH)=0.182 E(NCS )=0.000 E(NOE )=9.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12478.180 grad(E)=2.787 E(BOND)=334.378 E(ANGL)=187.093 | | E(DIHE)=473.824 E(IMPR)=99.772 E(VDW )=919.404 E(ELEC)=-14671.785 | | E(HARM)=170.302 E(CDIH)=0.178 E(NCS )=0.000 E(NOE )=8.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12478.183 grad(E)=2.756 E(BOND)=334.250 E(ANGL)=186.975 | | E(DIHE)=473.836 E(IMPR)=99.762 E(VDW )=919.370 E(ELEC)=-14671.326 | | E(HARM)=170.114 E(CDIH)=0.178 E(NCS )=0.000 E(NOE )=8.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-12512.144 grad(E)=2.474 E(BOND)=322.192 E(ANGL)=182.991 | | E(DIHE)=473.016 E(IMPR)=98.105 E(VDW )=924.704 E(ELEC)=-14703.605 | | E(HARM)=182.035 E(CDIH)=0.155 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-12513.885 grad(E)=3.093 E(BOND)=324.426 E(ANGL)=183.495 | | E(DIHE)=472.786 E(IMPR)=97.727 E(VDW )=926.396 E(ELEC)=-14712.758 | | E(HARM)=185.654 E(CDIH)=0.185 E(NCS )=0.000 E(NOE )=8.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12553.187 grad(E)=2.686 E(BOND)=319.939 E(ANGL)=183.884 | | E(DIHE)=471.839 E(IMPR)=95.282 E(VDW )=936.754 E(ELEC)=-14768.092 | | E(HARM)=198.748 E(CDIH)=0.265 E(NCS )=0.000 E(NOE )=8.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-12553.565 grad(E)=2.963 E(BOND)=322.140 E(ANGL)=184.782 | | E(DIHE)=471.739 E(IMPR)=95.074 E(VDW )=937.977 E(ELEC)=-14774.093 | | E(HARM)=200.304 E(CDIH)=0.289 E(NCS )=0.000 E(NOE )=8.223 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-12588.812 grad(E)=2.940 E(BOND)=330.260 E(ANGL)=184.214 | | E(DIHE)=470.941 E(IMPR)=91.242 E(VDW )=952.680 E(ELEC)=-14839.781 | | E(HARM)=212.665 E(CDIH)=0.369 E(NCS )=0.000 E(NOE )=8.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12588.819 grad(E)=2.897 E(BOND)=329.793 E(ANGL)=184.099 | | E(DIHE)=470.952 E(IMPR)=91.292 E(VDW )=952.457 E(ELEC)=-14838.839 | | E(HARM)=212.470 E(CDIH)=0.366 E(NCS )=0.000 E(NOE )=8.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12619.633 grad(E)=2.933 E(BOND)=344.277 E(ANGL)=179.962 | | E(DIHE)=470.301 E(IMPR)=88.006 E(VDW )=967.289 E(ELEC)=-14903.973 | | E(HARM)=224.949 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=9.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13485 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12844.583 grad(E)=2.991 E(BOND)=344.277 E(ANGL)=179.962 | | E(DIHE)=470.301 E(IMPR)=88.006 E(VDW )=967.289 E(ELEC)=-14903.973 | | E(HARM)=0.000 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=9.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12853.126 grad(E)=2.200 E(BOND)=338.714 E(ANGL)=178.785 | | E(DIHE)=470.212 E(IMPR)=88.087 E(VDW )=967.328 E(ELEC)=-14905.694 | | E(HARM)=0.006 E(CDIH)=0.410 E(NCS )=0.000 E(NOE )=9.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12861.761 grad(E)=2.024 E(BOND)=335.756 E(ANGL)=177.360 | | E(DIHE)=469.998 E(IMPR)=88.297 E(VDW )=967.456 E(ELEC)=-14909.886 | | E(HARM)=0.072 E(CDIH)=0.341 E(NCS )=0.000 E(NOE )=8.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12874.479 grad(E)=1.510 E(BOND)=331.220 E(ANGL)=172.433 | | E(DIHE)=469.812 E(IMPR)=88.757 E(VDW )=967.600 E(ELEC)=-14913.390 | | E(HARM)=0.157 E(CDIH)=0.250 E(NCS )=0.000 E(NOE )=8.681 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-12882.239 grad(E)=2.211 E(BOND)=333.092 E(ANGL)=167.405 | | E(DIHE)=469.547 E(IMPR)=89.609 E(VDW )=967.929 E(ELEC)=-14918.990 | | E(HARM)=0.452 E(CDIH)=0.227 E(NCS )=0.000 E(NOE )=8.490 | | 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= 0.0006 ----------------------- | Etotal =-12904.737 grad(E)=2.190 E(BOND)=327.638 E(ANGL)=163.604 | | E(DIHE)=469.072 E(IMPR)=90.529 E(VDW )=969.444 E(ELEC)=-14935.052 | | E(HARM)=1.394 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=8.406 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12904.965 grad(E)=2.421 E(BOND)=328.424 E(ANGL)=163.909 | | E(DIHE)=469.028 E(IMPR)=90.662 E(VDW )=969.643 E(ELEC)=-14936.840 | | E(HARM)=1.544 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=8.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12925.910 grad(E)=2.283 E(BOND)=334.301 E(ANGL)=170.679 | | E(DIHE)=468.211 E(IMPR)=92.486 E(VDW )=970.604 E(ELEC)=-14974.611 | | E(HARM)=3.503 E(CDIH)=0.365 E(NCS )=0.000 E(NOE )=8.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12926.042 grad(E)=2.106 E(BOND)=332.751 E(ANGL)=169.754 | | E(DIHE)=468.265 E(IMPR)=92.325 E(VDW )=970.508 E(ELEC)=-14971.838 | | E(HARM)=3.323 E(CDIH)=0.342 E(NCS )=0.000 E(NOE )=8.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-12945.724 grad(E)=1.874 E(BOND)=335.895 E(ANGL)=171.873 | | E(DIHE)=467.449 E(IMPR)=93.249 E(VDW )=972.210 E(ELEC)=-15000.570 | | E(HARM)=5.241 E(CDIH)=0.369 E(NCS )=0.000 E(NOE )=8.559 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-12946.924 grad(E)=2.366 E(BOND)=340.558 E(ANGL)=173.407 | | E(DIHE)=467.197 E(IMPR)=93.622 E(VDW )=972.840 E(ELEC)=-15009.613 | | E(HARM)=5.982 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=8.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12970.798 grad(E)=2.327 E(BOND)=344.964 E(ANGL)=175.600 | | E(DIHE)=466.314 E(IMPR)=95.192 E(VDW )=978.583 E(ELEC)=-15050.406 | | E(HARM)=9.762 E(CDIH)=0.256 E(NCS )=0.000 E(NOE )=8.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-12971.258 grad(E)=2.671 E(BOND)=348.167 E(ANGL)=176.548 | | E(DIHE)=466.175 E(IMPR)=95.485 E(VDW )=979.573 E(ELEC)=-15056.946 | | E(HARM)=10.487 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=9.009 | | 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 397220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13001.246 grad(E)=2.191 E(BOND)=348.094 E(ANGL)=182.596 | | E(DIHE)=464.834 E(IMPR)=96.969 E(VDW )=988.574 E(ELEC)=-15108.668 | | E(HARM)=16.750 E(CDIH)=0.344 E(NCS )=0.000 E(NOE )=9.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13002.934 grad(E)=2.720 E(BOND)=352.946 E(ANGL)=186.196 | | E(DIHE)=464.451 E(IMPR)=97.492 E(VDW )=991.479 E(ELEC)=-15124.326 | | E(HARM)=19.014 E(CDIH)=0.448 E(NCS )=0.000 E(NOE )=9.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13030.706 grad(E)=2.831 E(BOND)=352.193 E(ANGL)=192.015 | | E(DIHE)=462.673 E(IMPR)=97.920 E(VDW )=1003.045 E(ELEC)=-15178.289 | | E(HARM)=30.204 E(CDIH)=0.350 E(NCS )=0.000 E(NOE )=9.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13031.096 grad(E)=2.521 E(BOND)=349.906 E(ANGL)=190.727 | | E(DIHE)=462.849 E(IMPR)=97.853 E(VDW )=1001.746 E(ELEC)=-15172.569 | | E(HARM)=28.869 E(CDIH)=0.334 E(NCS )=0.000 E(NOE )=9.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13056.975 grad(E)=2.593 E(BOND)=348.332 E(ANGL)=193.611 | | E(DIHE)=461.633 E(IMPR)=97.524 E(VDW )=1011.210 E(ELEC)=-15217.419 | | E(HARM)=39.010 E(CDIH)=0.369 E(NCS )=0.000 E(NOE )=8.755 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13057.104 grad(E)=2.781 E(BOND)=349.678 E(ANGL)=194.066 | | E(DIHE)=461.546 E(IMPR)=97.510 E(VDW )=1011.965 E(ELEC)=-15220.835 | | E(HARM)=39.859 E(CDIH)=0.379 E(NCS )=0.000 E(NOE )=8.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13092.449 grad(E)=2.278 E(BOND)=348.240 E(ANGL)=193.396 | | E(DIHE)=460.020 E(IMPR)=96.382 E(VDW )=1023.387 E(ELEC)=-15275.474 | | E(HARM)=53.022 E(CDIH)=0.240 E(NCS )=0.000 E(NOE )=8.337 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-13097.494 grad(E)=3.139 E(BOND)=357.521 E(ANGL)=195.545 | | E(DIHE)=459.203 E(IMPR)=95.930 E(VDW )=1030.138 E(ELEC)=-15305.786 | | E(HARM)=61.288 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=8.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13135.133 grad(E)=3.333 E(BOND)=353.152 E(ANGL)=188.095 | | E(DIHE)=456.810 E(IMPR)=95.562 E(VDW )=1052.449 E(ELEC)=-15378.853 | | E(HARM)=87.833 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=8.493 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13135.298 grad(E)=3.128 E(BOND)=351.677 E(ANGL)=188.095 | | E(DIHE)=456.957 E(IMPR)=95.556 E(VDW )=1050.978 E(ELEC)=-15374.269 | | E(HARM)=86.011 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=8.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13170.347 grad(E)=2.739 E(BOND)=352.127 E(ANGL)=184.489 | | E(DIHE)=455.043 E(IMPR)=95.089 E(VDW )=1074.782 E(ELEC)=-15455.949 | | E(HARM)=114.411 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=9.062 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13170.533 grad(E)=2.553 E(BOND)=350.226 E(ANGL)=184.292 | | E(DIHE)=455.171 E(IMPR)=95.086 E(VDW )=1073.093 E(ELEC)=-15450.362 | | E(HARM)=112.321 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=9.009 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13195.869 grad(E)=2.451 E(BOND)=356.194 E(ANGL)=182.988 | | E(DIHE)=453.902 E(IMPR)=94.581 E(VDW )=1086.393 E(ELEC)=-15509.969 | | E(HARM)=130.600 E(CDIH)=0.310 E(NCS )=0.000 E(NOE )=9.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13196.149 grad(E)=2.708 E(BOND)=358.927 E(ANGL)=183.277 | | E(DIHE)=453.760 E(IMPR)=94.544 E(VDW )=1087.996 E(ELEC)=-15516.965 | | E(HARM)=132.858 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=9.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13223.517 grad(E)=2.290 E(BOND)=362.888 E(ANGL)=178.477 | | E(DIHE)=452.281 E(IMPR)=93.839 E(VDW )=1100.580 E(ELEC)=-15574.988 | | E(HARM)=153.981 E(CDIH)=0.122 E(NCS )=0.000 E(NOE )=9.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13223.664 grad(E)=2.460 E(BOND)=364.681 E(ANGL)=178.474 | | E(DIHE)=452.172 E(IMPR)=93.807 E(VDW )=1101.618 E(ELEC)=-15579.605 | | E(HARM)=155.751 E(CDIH)=0.116 E(NCS )=0.000 E(NOE )=9.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13246.338 grad(E)=2.349 E(BOND)=369.292 E(ANGL)=178.423 | | E(DIHE)=451.276 E(IMPR)=93.248 E(VDW )=1111.224 E(ELEC)=-15635.382 | | E(HARM)=175.620 E(CDIH)=0.385 E(NCS )=0.000 E(NOE )=9.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13246.346 grad(E)=2.305 E(BOND)=368.887 E(ANGL)=178.353 | | E(DIHE)=451.291 E(IMPR)=93.254 E(VDW )=1111.036 E(ELEC)=-15634.340 | | E(HARM)=175.232 E(CDIH)=0.373 E(NCS )=0.000 E(NOE )=9.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13269.215 grad(E)=2.133 E(BOND)=366.474 E(ANGL)=180.508 | | E(DIHE)=450.515 E(IMPR)=92.539 E(VDW )=1119.100 E(ELEC)=-15680.924 | | E(HARM)=192.330 E(CDIH)=0.271 E(NCS )=0.000 E(NOE )=9.973 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13269.648 grad(E)=2.442 E(BOND)=368.463 E(ANGL)=181.395 | | E(DIHE)=450.400 E(IMPR)=92.470 E(VDW )=1120.455 E(ELEC)=-15688.324 | | E(HARM)=195.172 E(CDIH)=0.262 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13293.598 grad(E)=2.207 E(BOND)=355.885 E(ANGL)=179.364 | | E(DIHE)=449.367 E(IMPR)=91.680 E(VDW )=1130.580 E(ELEC)=-15727.301 | | E(HARM)=215.505 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=11.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13293.610 grad(E)=2.257 E(BOND)=355.967 E(ANGL)=179.431 | | E(DIHE)=449.344 E(IMPR)=91.669 E(VDW )=1130.832 E(ELEC)=-15728.214 | | E(HARM)=216.004 E(CDIH)=0.328 E(NCS )=0.000 E(NOE )=11.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13311.497 grad(E)=2.401 E(BOND)=353.171 E(ANGL)=181.784 | | E(DIHE)=448.552 E(IMPR)=91.011 E(VDW )=1139.399 E(ELEC)=-15770.879 | | E(HARM)=233.408 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=11.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13311.762 grad(E)=2.129 E(BOND)=351.832 E(ANGL)=181.156 | | E(DIHE)=448.636 E(IMPR)=91.060 E(VDW )=1138.416 E(ELEC)=-15766.256 | | E(HARM)=231.450 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=11.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13330.578 grad(E)=1.848 E(BOND)=355.398 E(ANGL)=182.118 | | E(DIHE)=447.661 E(IMPR)=91.025 E(VDW )=1143.000 E(ELEC)=-15805.947 | | E(HARM)=244.469 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=11.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13331.050 grad(E)=2.160 E(BOND)=358.379 E(ANGL)=182.777 | | E(DIHE)=447.483 E(IMPR)=91.051 E(VDW )=1143.944 E(ELEC)=-15813.431 | | E(HARM)=247.031 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=11.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13349.106 grad(E)=2.191 E(BOND)=366.277 E(ANGL)=179.955 | | E(DIHE)=446.248 E(IMPR)=91.675 E(VDW )=1147.614 E(ELEC)=-15854.555 | | E(HARM)=262.263 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=10.737 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4495 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4495 atoms have been selected out of 4495 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1683 atoms have been selected out of 4495 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.59572 -1.51600 -23.74596 velocity [A/ps] : -0.01531 0.00817 -0.01550 ang. mom. [amu A/ps] : -12641.53589 36831.17493 -24277.04565 kin. ener. [Kcal/mol] : 0.14544 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.59572 -1.51600 -23.74596 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)=-12288.728 E(kin)=1322.641 temperature=98.715 | | Etotal =-13611.368 grad(E)=2.267 E(BOND)=366.277 E(ANGL)=179.955 | | E(DIHE)=446.248 E(IMPR)=91.675 E(VDW )=1147.614 E(ELEC)=-15854.555 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=10.737 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 398479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11052.164 E(kin)=1159.967 temperature=86.574 | | Etotal =-12212.132 grad(E)=16.336 E(BOND)=753.343 E(ANGL)=428.326 | | E(DIHE)=443.515 E(IMPR)=106.635 E(VDW )=1120.909 E(ELEC)=-15517.935 | | E(HARM)=440.375 E(CDIH)=0.946 E(NCS )=0.000 E(NOE )=11.755 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11525.700 E(kin)=1140.924 temperature=85.152 | | Etotal =-12666.624 grad(E)=13.172 E(BOND)=605.909 E(ANGL)=353.285 | | E(DIHE)=444.496 E(IMPR)=99.486 E(VDW )=1179.930 E(ELEC)=-15699.257 | | E(HARM)=336.325 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=12.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=394.128 E(kin)=140.081 temperature=10.455 | | Etotal =329.841 grad(E)=2.468 E(BOND)=79.725 E(ANGL)=65.168 | | E(DIHE)=1.421 E(IMPR)=3.540 E(VDW )=37.852 E(ELEC)=120.509 | | E(HARM)=151.438 E(CDIH)=0.304 E(NCS )=0.000 E(NOE )=0.542 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 398729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11192.171 E(kin)=1354.315 temperature=101.079 | | Etotal =-12546.486 grad(E)=15.370 E(BOND)=588.915 E(ANGL)=433.593 | | E(DIHE)=447.558 E(IMPR)=107.299 E(VDW )=1217.447 E(ELEC)=-15757.046 | | E(HARM)=401.790 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=13.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11089.903 E(kin)=1370.563 temperature=102.291 | | Etotal =-12460.466 grad(E)=14.399 E(BOND)=637.857 E(ANGL)=395.770 | | E(DIHE)=446.231 E(IMPR)=104.218 E(VDW )=1154.688 E(ELEC)=-15663.626 | | E(HARM)=451.048 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=12.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.522 E(kin)=109.904 temperature=8.203 | | Etotal =121.746 grad(E)=1.942 E(BOND)=73.907 E(ANGL)=57.605 | | E(DIHE)=2.506 E(IMPR)=1.704 E(VDW )=29.820 E(ELEC)=72.510 | | E(HARM)=30.134 E(CDIH)=0.411 E(NCS )=0.000 E(NOE )=1.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11307.802 E(kin)=1255.743 temperature=93.722 | | Etotal =-12563.545 grad(E)=13.786 E(BOND)=621.883 E(ANGL)=374.528 | | E(DIHE)=445.364 E(IMPR)=101.852 E(VDW )=1167.309 E(ELEC)=-15681.442 | | E(HARM)=393.686 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=12.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=355.634 E(kin)=170.395 temperature=12.717 | | Etotal =269.135 grad(E)=2.304 E(BOND)=78.513 E(ANGL)=65.068 | | E(DIHE)=2.214 E(IMPR)=3.649 E(VDW )=36.336 E(ELEC)=101.032 | | E(HARM)=123.333 E(CDIH)=0.366 E(NCS )=0.000 E(NOE )=0.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 398551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11237.714 E(kin)=1414.169 temperature=105.546 | | Etotal =-12651.883 grad(E)=12.838 E(BOND)=601.596 E(ANGL)=342.269 | | E(DIHE)=455.774 E(IMPR)=106.574 E(VDW )=1152.799 E(ELEC)=-15749.247 | | E(HARM)=421.929 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=15.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11213.093 E(kin)=1349.487 temperature=100.718 | | Etotal =-12562.579 grad(E)=13.971 E(BOND)=627.089 E(ANGL)=391.906 | | E(DIHE)=448.741 E(IMPR)=104.939 E(VDW )=1192.298 E(ELEC)=-15750.349 | | E(HARM)=406.991 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=14.896 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.424 E(kin)=87.464 temperature=6.528 | | Etotal =85.753 grad(E)=1.526 E(BOND)=66.908 E(ANGL)=40.542 | | E(DIHE)=3.070 E(IMPR)=1.143 E(VDW )=20.553 E(ELEC)=20.413 | | E(HARM)=8.416 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=0.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11276.232 E(kin)=1286.991 temperature=96.054 | | Etotal =-12563.223 grad(E)=13.847 E(BOND)=623.618 E(ANGL)=380.321 | | E(DIHE)=446.489 E(IMPR)=102.881 E(VDW )=1175.639 E(ELEC)=-15704.411 | | E(HARM)=398.121 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=13.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=293.979 E(kin)=154.464 temperature=11.528 | | Etotal =225.257 grad(E)=2.079 E(BOND)=74.885 E(ANGL)=58.631 | | E(DIHE)=2.991 E(IMPR)=3.381 E(VDW )=34.055 E(ELEC)=89.437 | | E(HARM)=101.013 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=1.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11299.521 E(kin)=1290.240 temperature=96.296 | | Etotal =-12589.761 grad(E)=14.430 E(BOND)=655.184 E(ANGL)=380.419 | | E(DIHE)=459.436 E(IMPR)=99.067 E(VDW )=1181.473 E(ELEC)=-15773.307 | | E(HARM)=394.822 E(CDIH)=0.481 E(NCS )=0.000 E(NOE )=12.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11279.273 E(kin)=1349.137 temperature=100.692 | | Etotal =-12628.411 grad(E)=13.860 E(BOND)=610.769 E(ANGL)=380.073 | | E(DIHE)=456.653 E(IMPR)=100.538 E(VDW )=1153.773 E(ELEC)=-15762.773 | | E(HARM)=416.251 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=15.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.224 E(kin)=60.709 temperature=4.531 | | Etotal =57.459 grad(E)=0.915 E(BOND)=46.887 E(ANGL)=24.979 | | E(DIHE)=1.066 E(IMPR)=2.165 E(VDW )=11.623 E(ELEC)=19.881 | | E(HARM)=7.452 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=0.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11276.992 E(kin)=1302.528 temperature=97.213 | | Etotal =-12579.520 grad(E)=13.851 E(BOND)=620.406 E(ANGL)=380.259 | | E(DIHE)=449.030 E(IMPR)=102.295 E(VDW )=1170.172 E(ELEC)=-15719.001 | | E(HARM)=402.654 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=13.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=254.726 E(kin)=139.785 temperature=10.433 | | Etotal =199.193 grad(E)=1.858 E(BOND)=69.184 E(ANGL)=52.289 | | E(DIHE)=5.134 E(IMPR)=3.282 E(VDW )=31.516 E(ELEC)=82.077 | | E(HARM)=87.911 E(CDIH)=0.389 E(NCS )=0.000 E(NOE )=1.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.59119 -1.51385 -23.75013 velocity [A/ps] : -0.01436 -0.00636 0.00568 ang. mom. [amu A/ps] : -61815.87102-100712.97161-106849.27481 kin. ener. [Kcal/mol] : 0.07493 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: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1683 atoms have been selected out of 4495 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.59119 -1.51385 -23.75013 velocity [A/ps] : 0.00469 0.05581 -0.01673 ang. mom. [amu A/ps] : -20451.21704-138610.25008 -33601.48946 kin. ener. [Kcal/mol] : 0.91772 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.59119 -1.51385 -23.75013 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)=-10285.089 E(kin)=2699.494 temperature=201.475 | | Etotal =-12984.583 grad(E)=14.190 E(BOND)=655.184 E(ANGL)=380.419 | | E(DIHE)=459.436 E(IMPR)=99.067 E(VDW )=1181.473 E(ELEC)=-15773.307 | | E(HARM)=0.000 E(CDIH)=0.481 E(NCS )=0.000 E(NOE )=12.663 | | 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 398622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8558.078 E(kin)=2502.956 temperature=186.807 | | Etotal =-11061.034 grad(E)=23.669 E(BOND)=1204.329 E(ANGL)=703.827 | | E(DIHE)=456.755 E(IMPR)=111.410 E(VDW )=1084.770 E(ELEC)=-15443.034 | | E(HARM)=798.510 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=21.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9237.361 E(kin)=2398.236 temperature=178.991 | | Etotal =-11635.596 grad(E)=21.015 E(BOND)=976.205 E(ANGL)=616.943 | | E(DIHE)=455.543 E(IMPR)=105.769 E(VDW )=1194.967 E(ELEC)=-15655.215 | | E(HARM)=649.575 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=19.456 | | 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)=567.120 E(kin)=173.560 temperature=12.954 | | Etotal =479.899 grad(E)=2.003 E(BOND)=95.076 E(ANGL)=84.130 | | E(DIHE)=1.943 E(IMPR)=3.027 E(VDW )=71.069 E(ELEC)=145.782 | | E(HARM)=289.653 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=2.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8571.827 E(kin)=2712.476 temperature=202.444 | | Etotal =-11284.302 grad(E)=23.209 E(BOND)=1012.371 E(ANGL)=753.340 | | E(DIHE)=451.180 E(IMPR)=107.597 E(VDW )=1287.167 E(ELEC)=-15645.037 | | E(HARM)=726.186 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=21.615 | | 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)=-8551.530 E(kin)=2688.453 temperature=200.651 | | Etotal =-11239.983 grad(E)=22.498 E(BOND)=1054.215 E(ANGL)=690.731 | | E(DIHE)=452.032 E(IMPR)=105.392 E(VDW )=1173.240 E(ELEC)=-15489.168 | | E(HARM)=751.435 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=20.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.784 E(kin)=105.683 temperature=7.888 | | Etotal =103.633 grad(E)=1.309 E(BOND)=75.872 E(ANGL)=60.541 | | E(DIHE)=2.229 E(IMPR)=2.690 E(VDW )=53.750 E(ELEC)=77.796 | | E(HARM)=14.451 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=5.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8894.445 E(kin)=2543.345 temperature=189.821 | | Etotal =-11437.790 grad(E)=21.757 E(BOND)=1015.210 E(ANGL)=653.837 | | E(DIHE)=453.788 E(IMPR)=105.581 E(VDW )=1184.103 E(ELEC)=-15572.192 | | E(HARM)=700.505 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=20.018 | | 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 100 steps ----------------------- | E(kin)+E(total)=527.743 E(kin)=204.212 temperature=15.241 | | Etotal =399.561 grad(E)=1.847 E(BOND)=94.442 E(ANGL)=82.053 | | E(DIHE)=2.730 E(IMPR)=2.870 E(VDW )=63.937 E(ELEC)=143.336 | | E(HARM)=211.300 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=4.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8610.132 E(kin)=2699.963 temperature=201.510 | | Etotal =-11310.095 grad(E)=21.972 E(BOND)=1018.247 E(ANGL)=676.289 | | E(DIHE)=454.351 E(IMPR)=116.624 E(VDW )=1144.779 E(ELEC)=-15493.671 | | E(HARM)=751.047 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=20.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8601.156 E(kin)=2685.014 temperature=200.395 | | Etotal =-11286.169 grad(E)=22.339 E(BOND)=1043.940 E(ANGL)=679.719 | | E(DIHE)=452.293 E(IMPR)=106.926 E(VDW )=1233.611 E(ELEC)=-15562.641 | | E(HARM)=739.432 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=19.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.220 E(kin)=79.329 temperature=5.921 | | Etotal =77.010 grad(E)=0.900 E(BOND)=64.613 E(ANGL)=42.401 | | E(DIHE)=1.376 E(IMPR)=3.620 E(VDW )=57.736 E(ELEC)=50.685 | | E(HARM)=13.354 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=1.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8796.682 E(kin)=2590.568 temperature=193.346 | | Etotal =-11387.250 grad(E)=21.951 E(BOND)=1024.787 E(ANGL)=662.464 | | E(DIHE)=453.290 E(IMPR)=106.029 E(VDW )=1200.606 E(ELEC)=-15569.008 | | E(HARM)=713.481 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=19.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=452.623 E(kin)=185.363 temperature=13.834 | | Etotal =336.924 grad(E)=1.619 E(BOND)=86.725 E(ANGL)=72.364 | | E(DIHE)=2.469 E(IMPR)=3.203 E(VDW )=66.190 E(ELEC)=120.720 | | E(HARM)=173.670 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=3.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8679.522 E(kin)=2721.738 temperature=203.135 | | Etotal =-11401.260 grad(E)=21.751 E(BOND)=995.681 E(ANGL)=668.295 | | E(DIHE)=457.172 E(IMPR)=102.720 E(VDW )=1205.388 E(ELEC)=-15551.091 | | E(HARM)=703.929 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=16.021 | | 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)=-8638.197 E(kin)=2692.492 temperature=200.953 | | Etotal =-11330.689 grad(E)=22.260 E(BOND)=1037.706 E(ANGL)=668.655 | | E(DIHE)=456.087 E(IMPR)=109.892 E(VDW )=1192.977 E(ELEC)=-15548.424 | | E(HARM)=732.994 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=17.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.161 E(kin)=57.406 temperature=4.284 | | Etotal =58.274 grad(E)=0.523 E(BOND)=58.467 E(ANGL)=25.427 | | E(DIHE)=1.573 E(IMPR)=4.039 E(VDW )=22.969 E(ELEC)=38.673 | | E(HARM)=19.690 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=1.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8757.061 E(kin)=2616.049 temperature=195.247 | | Etotal =-11373.110 grad(E)=22.028 E(BOND)=1028.017 E(ANGL)=664.012 | | E(DIHE)=453.989 E(IMPR)=106.995 E(VDW )=1198.699 E(ELEC)=-15563.862 | | E(HARM)=718.359 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=19.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=398.049 E(kin)=168.942 temperature=12.609 | | Etotal =294.257 grad(E)=1.432 E(BOND)=80.789 E(ANGL)=64.002 | | E(DIHE)=2.581 E(IMPR)=3.817 E(VDW )=58.555 E(ELEC)=106.693 | | E(HARM)=150.961 E(CDIH)=0.690 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.59057 -1.51549 -23.74647 velocity [A/ps] : -0.02930 0.02397 0.00659 ang. mom. [amu A/ps] : 2822.82346 177396.81345-270815.22537 kin. ener. [Kcal/mol] : 0.39651 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: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1683 atoms have been selected out of 4495 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.59057 -1.51549 -23.74647 velocity [A/ps] : 0.00966 -0.02524 0.01938 ang. mom. [amu A/ps] : 132290.73339 69256.37335-151140.73460 kin. ener. [Kcal/mol] : 0.29701 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.59057 -1.51549 -23.74647 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)=-8060.425 E(kin)=4044.763 temperature=301.879 | | Etotal =-12105.188 grad(E)=21.342 E(BOND)=995.681 E(ANGL)=668.295 | | E(DIHE)=457.172 E(IMPR)=102.720 E(VDW )=1205.388 E(ELEC)=-15551.091 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=16.021 | | 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 398769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5775.537 E(kin)=3831.452 temperature=285.958 | | Etotal =-9606.990 grad(E)=29.177 E(BOND)=1607.338 E(ANGL)=994.286 | | E(DIHE)=452.862 E(IMPR)=124.834 E(VDW )=1104.902 E(ELEC)=-15061.855 | | E(HARM)=1148.167 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=20.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6723.726 E(kin)=3643.707 temperature=271.946 | | Etotal =-10367.433 grad(E)=26.862 E(BOND)=1379.497 E(ANGL)=885.964 | | E(DIHE)=456.938 E(IMPR)=109.767 E(VDW )=1191.923 E(ELEC)=-15331.527 | | E(HARM)=916.447 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=21.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=770.339 E(kin)=202.511 temperature=15.114 | | Etotal =675.684 grad(E)=1.760 E(BOND)=125.577 E(ANGL)=93.515 | | E(DIHE)=2.411 E(IMPR)=5.276 E(VDW )=73.426 E(ELEC)=176.335 | | E(HARM)=404.933 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=5.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5867.656 E(kin)=4036.961 temperature=301.296 | | Etotal =-9904.617 grad(E)=29.186 E(BOND)=1469.679 E(ANGL)=1045.547 | | E(DIHE)=446.067 E(IMPR)=122.467 E(VDW )=1276.656 E(ELEC)=-15312.624 | | E(HARM)=1026.353 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=20.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5773.118 E(kin)=4041.178 temperature=301.611 | | Etotal =-9814.296 grad(E)=28.603 E(BOND)=1502.647 E(ANGL)=977.836 | | E(DIHE)=451.054 E(IMPR)=120.682 E(VDW )=1188.431 E(ELEC)=-15140.595 | | E(HARM)=1063.392 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=20.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.729 E(kin)=96.093 temperature=7.172 | | Etotal =108.447 grad(E)=0.866 E(BOND)=69.591 E(ANGL)=58.368 | | E(DIHE)=4.495 E(IMPR)=5.267 E(VDW )=39.202 E(ELEC)=80.197 | | E(HARM)=23.368 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6248.422 E(kin)=3842.443 temperature=286.779 | | Etotal =-10090.864 grad(E)=27.732 E(BOND)=1441.072 E(ANGL)=931.900 | | E(DIHE)=453.996 E(IMPR)=115.225 E(VDW )=1190.177 E(ELEC)=-15236.061 | | E(HARM)=989.919 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=21.355 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=723.530 E(kin)=254.201 temperature=18.972 | | Etotal =557.356 grad(E)=1.638 E(BOND)=118.734 E(ANGL)=90.477 | | E(DIHE)=4.654 E(IMPR)=7.588 E(VDW )=58.882 E(ELEC)=166.963 | | E(HARM)=296.068 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=4.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5833.989 E(kin)=3993.309 temperature=298.038 | | Etotal =-9827.298 grad(E)=28.375 E(BOND)=1499.998 E(ANGL)=951.835 | | E(DIHE)=447.366 E(IMPR)=114.853 E(VDW )=1172.810 E(ELEC)=-15086.321 | | E(HARM)=1054.422 E(CDIH)=0.659 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5899.538 E(kin)=4011.583 temperature=299.402 | | Etotal =-9911.122 grad(E)=28.361 E(BOND)=1487.205 E(ANGL)=981.543 | | E(DIHE)=446.224 E(IMPR)=113.030 E(VDW )=1217.884 E(ELEC)=-15187.966 | | E(HARM)=1007.698 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=21.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.244 E(kin)=82.189 temperature=6.134 | | Etotal =88.014 grad(E)=0.782 E(BOND)=57.835 E(ANGL)=49.652 | | E(DIHE)=1.802 E(IMPR)=3.785 E(VDW )=43.218 E(ELEC)=73.963 | | E(HARM)=16.163 E(CDIH)=0.881 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)=-6132.127 E(kin)=3898.823 temperature=290.987 | | Etotal =-10030.950 grad(E)=27.942 E(BOND)=1456.450 E(ANGL)=948.448 | | E(DIHE)=451.405 E(IMPR)=114.493 E(VDW )=1199.413 E(ELEC)=-15220.029 | | E(HARM)=995.846 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=21.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=613.413 E(kin)=227.349 temperature=16.968 | | Etotal =465.681 grad(E)=1.442 E(BOND)=104.816 E(ANGL)=82.624 | | E(DIHE)=5.380 E(IMPR)=6.650 E(VDW )=55.719 E(ELEC)=144.644 | | E(HARM)=242.064 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=3.474 | | 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 398806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5895.723 E(kin)=4103.456 temperature=306.259 | | Etotal =-9999.179 grad(E)=27.477 E(BOND)=1437.759 E(ANGL)=890.543 | | E(DIHE)=456.253 E(IMPR)=104.767 E(VDW )=1225.006 E(ELEC)=-15118.648 | | E(HARM)=979.870 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=21.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5848.199 E(kin)=4032.672 temperature=300.976 | | Etotal =-9880.872 grad(E)=28.423 E(BOND)=1488.408 E(ANGL)=972.309 | | E(DIHE)=449.484 E(IMPR)=111.933 E(VDW )=1164.782 E(ELEC)=-15125.529 | | E(HARM)=1030.637 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=25.273 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.918 E(kin)=62.061 temperature=4.632 | | Etotal =67.263 grad(E)=0.651 E(BOND)=51.733 E(ANGL)=45.504 | | E(DIHE)=2.827 E(IMPR)=3.757 E(VDW )=26.246 E(ELEC)=35.168 | | E(HARM)=30.518 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=3.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6061.145 E(kin)=3932.285 temperature=293.484 | | Etotal =-9993.431 grad(E)=28.062 E(BOND)=1464.439 E(ANGL)=954.413 | | E(DIHE)=450.925 E(IMPR)=113.853 E(VDW )=1190.755 E(ELEC)=-15196.404 | | E(HARM)=1004.543 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=22.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=545.393 E(kin)=207.576 temperature=15.492 | | Etotal =409.876 grad(E)=1.307 E(BOND)=95.396 E(ANGL)=75.793 | | E(DIHE)=4.940 E(IMPR)=6.159 E(VDW )=52.207 E(ELEC)=132.947 | | E(HARM)=210.727 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=3.934 | | 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] : 25.59124 -1.51830 -23.74797 velocity [A/ps] : -0.04805 -0.01661 0.04263 ang. mom. [amu A/ps] : 153544.94061 360094.00330-168574.45375 kin. ener. [Kcal/mol] : 1.18238 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: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1683 atoms have been selected out of 4495 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.59124 -1.51830 -23.74797 velocity [A/ps] : -0.02404 0.03845 0.00589 ang. mom. [amu A/ps] : -73088.59864-144658.82700-166819.47526 kin. ener. [Kcal/mol] : 0.56162 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.59124 -1.51830 -23.74797 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)=-5636.160 E(kin)=5342.889 temperature=398.764 | | Etotal =-10979.049 grad(E)=27.019 E(BOND)=1437.759 E(ANGL)=890.543 | | E(DIHE)=456.253 E(IMPR)=104.767 E(VDW )=1225.006 E(ELEC)=-15118.648 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=21.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3072.490 E(kin)=5190.962 temperature=387.425 | | Etotal =-8263.452 grad(E)=33.934 E(BOND)=2070.393 E(ANGL)=1222.641 | | E(DIHE)=457.235 E(IMPR)=120.897 E(VDW )=1080.879 E(ELEC)=-14749.060 | | E(HARM)=1511.819 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=19.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4159.486 E(kin)=4938.716 temperature=368.598 | | Etotal =-9098.202 grad(E)=31.491 E(BOND)=1782.269 E(ANGL)=1140.812 | | E(DIHE)=454.054 E(IMPR)=116.379 E(VDW )=1196.764 E(ELEC)=-14945.127 | | E(HARM)=1131.690 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=22.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=864.029 E(kin)=215.685 temperature=16.098 | | Etotal =766.411 grad(E)=1.621 E(BOND)=136.625 E(ANGL)=93.356 | | E(DIHE)=2.968 E(IMPR)=11.196 E(VDW )=90.395 E(ELEC)=169.939 | | E(HARM)=508.884 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=4.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3104.327 E(kin)=5320.192 temperature=397.070 | | Etotal =-8424.519 grad(E)=34.280 E(BOND)=1958.958 E(ANGL)=1287.928 | | E(DIHE)=452.639 E(IMPR)=127.234 E(VDW )=1275.836 E(ELEC)=-14905.514 | | E(HARM)=1349.192 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=27.791 | | 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)=-3071.632 E(kin)=5368.853 temperature=400.702 | | Etotal =-8440.485 grad(E)=33.256 E(BOND)=1940.720 E(ANGL)=1253.764 | | E(DIHE)=454.937 E(IMPR)=122.032 E(VDW )=1142.972 E(ELEC)=-14756.155 | | E(HARM)=1374.306 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=23.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.686 E(kin)=78.955 temperature=5.893 | | Etotal =82.531 grad(E)=0.750 E(BOND)=74.865 E(ANGL)=60.345 | | E(DIHE)=2.299 E(IMPR)=6.231 E(VDW )=60.530 E(ELEC)=85.530 | | E(HARM)=49.903 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3615.559 E(kin)=5153.785 temperature=384.650 | | Etotal =-8769.343 grad(E)=32.374 E(BOND)=1861.495 E(ANGL)=1197.288 | | E(DIHE)=454.496 E(IMPR)=119.206 E(VDW )=1169.868 E(ELEC)=-14850.641 | | E(HARM)=1252.998 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=23.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=818.205 E(kin)=269.502 temperature=20.114 | | Etotal =636.590 grad(E)=1.541 E(BOND)=135.692 E(ANGL)=96.788 | | E(DIHE)=2.691 E(IMPR)=9.491 E(VDW )=81.492 E(ELEC)=164.393 | | E(HARM)=381.369 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=3.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3123.028 E(kin)=5347.868 temperature=399.135 | | Etotal =-8470.897 grad(E)=33.223 E(BOND)=1878.935 E(ANGL)=1237.752 | | E(DIHE)=464.512 E(IMPR)=118.802 E(VDW )=1207.631 E(ELEC)=-14754.552 | | E(HARM)=1350.917 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=24.338 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3145.601 E(kin)=5361.512 temperature=400.154 | | Etotal =-8507.113 grad(E)=33.067 E(BOND)=1915.903 E(ANGL)=1240.491 | | E(DIHE)=455.169 E(IMPR)=124.619 E(VDW )=1246.028 E(ELEC)=-14842.442 | | E(HARM)=1326.913 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=23.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.538 E(kin)=81.741 temperature=6.101 | | Etotal =82.367 grad(E)=0.773 E(BOND)=63.076 E(ANGL)=49.365 | | E(DIHE)=5.998 E(IMPR)=5.390 E(VDW )=38.231 E(ELEC)=55.609 | | E(HARM)=18.253 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=2.925 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3458.906 E(kin)=5223.027 temperature=389.818 | | Etotal =-8681.933 grad(E)=32.605 E(BOND)=1879.631 E(ANGL)=1211.689 | | E(DIHE)=454.720 E(IMPR)=121.010 E(VDW )=1195.255 E(ELEC)=-14847.908 | | E(HARM)=1277.636 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=23.210 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=703.947 E(kin)=245.433 temperature=18.318 | | Etotal =536.383 grad(E)=1.374 E(BOND)=119.410 E(ANGL)=86.443 | | E(DIHE)=4.114 E(IMPR)=8.732 E(VDW )=78.762 E(ELEC)=138.066 | | E(HARM)=313.507 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=3.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3179.113 E(kin)=5466.251 temperature=407.971 | | Etotal =-8645.364 grad(E)=32.214 E(BOND)=1885.368 E(ANGL)=1192.493 | | E(DIHE)=458.276 E(IMPR)=114.252 E(VDW )=1193.223 E(ELEC)=-14762.802 | | E(HARM)=1235.372 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=35.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3111.903 E(kin)=5371.237 temperature=400.879 | | Etotal =-8483.140 grad(E)=33.122 E(BOND)=1914.585 E(ANGL)=1249.754 | | E(DIHE)=462.357 E(IMPR)=118.163 E(VDW )=1181.145 E(ELEC)=-14787.726 | | E(HARM)=1349.305 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=27.011 | | 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)=34.587 E(kin)=68.632 temperature=5.122 | | Etotal =80.350 grad(E)=0.592 E(BOND)=65.703 E(ANGL)=42.120 | | E(DIHE)=1.813 E(IMPR)=3.001 E(VDW )=16.457 E(ELEC)=52.597 | | E(HARM)=63.494 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=6.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3372.155 E(kin)=5260.080 temperature=392.583 | | Etotal =-8632.235 grad(E)=32.734 E(BOND)=1888.369 E(ANGL)=1221.205 | | E(DIHE)=456.629 E(IMPR)=120.298 E(VDW )=1191.727 E(ELEC)=-14832.863 | | E(HARM)=1295.553 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=24.161 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=628.118 E(kin)=224.664 temperature=16.768 | | Etotal =474.135 grad(E)=1.247 E(BOND)=109.556 E(ANGL)=79.495 | | E(DIHE)=4.944 E(IMPR)=7.807 E(VDW )=68.976 E(ELEC)=125.170 | | E(HARM)=275.111 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=4.623 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.59216 -1.52072 -23.74697 velocity [A/ps] : 0.05200 0.02368 -0.05940 ang. mom. [amu A/ps] : 91294.80690 255095.84199-401154.88442 kin. ener. [Kcal/mol] : 1.82450 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: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1683 atoms have been selected out of 4495 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.59216 -1.52072 -23.74697 velocity [A/ps] : 0.04619 -0.02592 0.00036 ang. mom. [amu A/ps] : 166534.67993 -71491.17735 167877.47773 kin. ener. [Kcal/mol] : 0.75362 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.59216 -1.52072 -23.74697 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)=-3258.886 E(kin)=6621.850 temperature=494.218 | | Etotal =-9880.736 grad(E)=31.761 E(BOND)=1885.368 E(ANGL)=1192.493 | | E(DIHE)=458.276 E(IMPR)=114.252 E(VDW )=1193.223 E(ELEC)=-14762.802 | | E(HARM)=0.000 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=35.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-165.733 E(kin)=6523.005 temperature=486.841 | | Etotal =-6688.739 grad(E)=37.551 E(BOND)=2525.346 E(ANGL)=1533.008 | | E(DIHE)=459.499 E(IMPR)=130.415 E(VDW )=990.952 E(ELEC)=-14208.463 | | E(HARM)=1847.336 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=32.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1553.556 E(kin)=6190.171 temperature=462.000 | | Etotal =-7743.727 grad(E)=35.656 E(BOND)=2231.656 E(ANGL)=1423.071 | | E(DIHE)=463.118 E(IMPR)=123.446 E(VDW )=1126.333 E(ELEC)=-14533.040 | | E(HARM)=1382.963 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=36.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1042.308 E(kin)=225.708 temperature=16.846 | | Etotal =960.102 grad(E)=1.568 E(BOND)=163.500 E(ANGL)=110.141 | | E(DIHE)=2.358 E(IMPR)=4.042 E(VDW )=120.383 E(ELEC)=221.535 | | E(HARM)=637.299 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=8.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-341.135 E(kin)=6674.481 temperature=498.146 | | Etotal =-7015.616 grad(E)=38.175 E(BOND)=2414.906 E(ANGL)=1648.670 | | E(DIHE)=457.507 E(IMPR)=135.923 E(VDW )=1205.495 E(ELEC)=-14442.041 | | E(HARM)=1526.260 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=35.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-221.815 E(kin)=6733.354 temperature=502.540 | | Etotal =-6955.169 grad(E)=37.622 E(BOND)=2432.155 E(ANGL)=1553.514 | | E(DIHE)=460.213 E(IMPR)=132.466 E(VDW )=1094.162 E(ELEC)=-14271.805 | | E(HARM)=1610.895 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=30.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.326 E(kin)=95.372 temperature=7.118 | | Etotal =130.377 grad(E)=0.680 E(BOND)=73.973 E(ANGL)=50.301 | | E(DIHE)=1.324 E(IMPR)=4.343 E(VDW )=69.692 E(ELEC)=93.006 | | E(HARM)=87.433 E(CDIH)=1.452 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-887.686 E(kin)=6461.763 temperature=482.270 | | Etotal =-7349.448 grad(E)=36.639 E(BOND)=2331.905 E(ANGL)=1488.292 | | E(DIHE)=461.666 E(IMPR)=127.956 E(VDW )=1110.248 E(ELEC)=-14402.423 | | E(HARM)=1496.929 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=33.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=995.232 E(kin)=322.152 temperature=24.044 | | Etotal =790.477 grad(E)=1.558 E(BOND)=161.716 E(ANGL)=107.631 | | E(DIHE)=2.401 E(IMPR)=6.159 E(VDW )=99.666 E(ELEC)=214.301 | | E(HARM)=468.920 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=6.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-362.523 E(kin)=6626.179 temperature=494.541 | | Etotal =-6988.702 grad(E)=37.332 E(BOND)=2344.637 E(ANGL)=1597.524 | | E(DIHE)=453.025 E(IMPR)=121.300 E(VDW )=1127.907 E(ELEC)=-14343.745 | | E(HARM)=1678.026 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=26.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-393.868 E(kin)=6700.173 temperature=500.064 | | Etotal =-7094.041 grad(E)=37.355 E(BOND)=2394.279 E(ANGL)=1543.996 | | E(DIHE)=450.569 E(IMPR)=124.251 E(VDW )=1151.591 E(ELEC)=-14411.594 | | E(HARM)=1618.793 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=30.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.568 E(kin)=78.341 temperature=5.847 | | Etotal =79.379 grad(E)=0.638 E(BOND)=61.592 E(ANGL)=50.887 | | E(DIHE)=3.116 E(IMPR)=4.804 E(VDW )=36.138 E(ELEC)=53.904 | | E(HARM)=37.756 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=4.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-723.080 E(kin)=6541.233 temperature=488.201 | | Etotal =-7264.313 grad(E)=36.878 E(BOND)=2352.697 E(ANGL)=1506.860 | | E(DIHE)=457.967 E(IMPR)=126.721 E(VDW )=1124.029 E(ELEC)=-14405.480 | | E(HARM)=1537.550 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=32.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=845.390 E(kin)=289.594 temperature=21.614 | | Etotal =658.153 grad(E)=1.367 E(BOND)=139.871 E(ANGL)=96.310 | | E(DIHE)=5.869 E(IMPR)=6.003 E(VDW )=86.240 E(ELEC)=177.775 | | E(HARM)=387.770 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=6.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-373.784 E(kin)=6806.024 temperature=507.964 | | Etotal =-7179.809 grad(E)=36.828 E(BOND)=2378.118 E(ANGL)=1465.540 | | E(DIHE)=453.430 E(IMPR)=145.041 E(VDW )=1131.985 E(ELEC)=-14407.807 | | E(HARM)=1608.585 E(CDIH)=7.734 E(NCS )=0.000 E(NOE )=37.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-334.749 E(kin)=6706.558 temperature=500.540 | | Etotal =-7041.307 grad(E)=37.455 E(BOND)=2408.263 E(ANGL)=1549.397 | | E(DIHE)=449.827 E(IMPR)=135.562 E(VDW )=1126.944 E(ELEC)=-14390.750 | | E(HARM)=1641.257 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=33.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.945 E(kin)=74.806 temperature=5.583 | | Etotal =79.517 grad(E)=0.695 E(BOND)=47.660 E(ANGL)=47.932 | | E(DIHE)=4.360 E(IMPR)=6.546 E(VDW )=13.374 E(ELEC)=36.944 | | E(HARM)=26.838 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=3.642 | | 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)=-625.997 E(kin)=6582.564 temperature=491.286 | | Etotal =-7208.561 grad(E)=37.022 E(BOND)=2366.588 E(ANGL)=1517.494 | | E(DIHE)=455.932 E(IMPR)=128.931 E(VDW )=1124.758 E(ELEC)=-14401.797 | | E(HARM)=1563.477 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=32.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=751.258 E(kin)=263.481 temperature=19.665 | | Etotal =579.465 grad(E)=1.259 E(BOND)=125.776 E(ANGL)=88.715 | | E(DIHE)=6.558 E(IMPR)=7.238 E(VDW )=74.996 E(ELEC)=155.193 | | E(HARM)=339.074 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=5.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : -0.05077 -0.03644 -0.06490 ang. mom. [amu A/ps] : 158478.96295 247988.56647 139370.57628 kin. ener. [Kcal/mol] : 2.18027 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: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4495 SELRPN: 0 atoms have been selected out of 4495 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : -0.00395 -0.08667 0.01595 ang. mom. [amu A/ps] : 140217.78436 186534.13365-189759.08410 kin. ener. [Kcal/mol] : 2.08985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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 9268 exclusions, 2702 interactions(1-4) and 6566 GB exclusions NBONDS: found 399494 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)=-1245.704 E(kin)=6635.829 temperature=495.262 | | Etotal =-7881.533 grad(E)=36.361 E(BOND)=2378.118 E(ANGL)=1465.540 | | E(DIHE)=1360.291 E(IMPR)=145.041 E(VDW )=1131.985 E(ELEC)=-14407.807 | | E(HARM)=0.000 E(CDIH)=7.734 E(NCS )=0.000 E(NOE )=37.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1107.054 E(kin)=6786.559 temperature=506.511 | | Etotal =-7893.613 grad(E)=36.437 E(BOND)=2261.254 E(ANGL)=1582.422 | | E(DIHE)=1120.787 E(IMPR)=146.199 E(VDW )=1032.489 E(ELEC)=-14085.241 | | E(HARM)=0.000 E(CDIH)=9.490 E(NCS )=0.000 E(NOE )=38.986 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1124.491 E(kin)=6685.533 temperature=498.971 | | Etotal =-7810.024 grad(E)=36.227 E(BOND)=2276.350 E(ANGL)=1539.645 | | E(DIHE)=1216.982 E(IMPR)=143.473 E(VDW )=1150.947 E(ELEC)=-14181.450 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=38.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.949 E(kin)=82.163 temperature=6.132 | | Etotal =101.215 grad(E)=0.384 E(BOND)=67.432 E(ANGL)=50.289 | | E(DIHE)=68.295 E(IMPR)=2.862 E(VDW )=48.994 E(ELEC)=121.060 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=2.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1252.919 E(kin)=6621.316 temperature=494.178 | | Etotal =-7874.235 grad(E)=36.379 E(BOND)=2262.206 E(ANGL)=1688.325 | | E(DIHE)=1042.585 E(IMPR)=158.238 E(VDW )=746.434 E(ELEC)=-13814.441 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=39.200 | | 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)=-1277.466 E(kin)=6714.108 temperature=501.104 | | Etotal =-7991.574 grad(E)=35.969 E(BOND)=2236.268 E(ANGL)=1606.000 | | E(DIHE)=1067.474 E(IMPR)=147.179 E(VDW )=845.271 E(ELEC)=-13939.746 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=40.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.599 E(kin)=77.628 temperature=5.794 | | Etotal =65.334 grad(E)=0.332 E(BOND)=61.920 E(ANGL)=39.144 | | E(DIHE)=18.217 E(IMPR)=4.602 E(VDW )=80.617 E(ELEC)=96.575 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=5.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1200.978 E(kin)=6699.821 temperature=500.038 | | Etotal =-7900.799 grad(E)=36.098 E(BOND)=2256.309 E(ANGL)=1572.822 | | E(DIHE)=1142.228 E(IMPR)=145.326 E(VDW )=998.109 E(ELEC)=-14060.598 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=39.688 | | 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 100 steps ----------------------- | E(kin)+E(total)=100.658 E(kin)=81.195 temperature=6.060 | | Etotal =124.485 grad(E)=0.381 E(BOND)=67.766 E(ANGL)=55.959 | | E(DIHE)=89.923 E(IMPR)=4.256 E(VDW )=166.761 E(ELEC)=163.084 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=4.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1311.272 E(kin)=6742.710 temperature=503.239 | | Etotal =-8053.983 grad(E)=35.944 E(BOND)=2165.155 E(ANGL)=1672.347 | | E(DIHE)=1056.478 E(IMPR)=132.244 E(VDW )=702.567 E(ELEC)=-13829.815 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=41.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1282.560 E(kin)=6709.746 temperature=500.778 | | Etotal =-7992.306 grad(E)=35.900 E(BOND)=2214.949 E(ANGL)=1636.965 | | E(DIHE)=1048.165 E(IMPR)=147.143 E(VDW )=696.165 E(ELEC)=-13791.535 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=50.490 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.399 E(kin)=58.268 temperature=4.349 | | Etotal =63.081 grad(E)=0.460 E(BOND)=56.354 E(ANGL)=33.361 | | E(DIHE)=13.034 E(IMPR)=9.127 E(VDW )=25.650 E(ELEC)=35.418 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=5.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1228.172 E(kin)=6703.129 temperature=500.284 | | Etotal =-7931.301 grad(E)=36.032 E(BOND)=2242.523 E(ANGL)=1594.203 | | E(DIHE)=1110.874 E(IMPR)=145.932 E(VDW )=897.461 E(ELEC)=-13970.910 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=43.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=91.917 E(kin)=74.489 temperature=5.559 | | Etotal =116.268 grad(E)=0.420 E(BOND)=67.084 E(ANGL)=58.076 | | E(DIHE)=86.102 E(IMPR)=6.370 E(VDW )=197.532 E(ELEC)=185.032 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=7.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 408856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1396.015 E(kin)=6677.361 temperature=498.361 | | Etotal =-8073.376 grad(E)=36.052 E(BOND)=2237.865 E(ANGL)=1635.750 | | E(DIHE)=1018.984 E(IMPR)=137.611 E(VDW )=802.538 E(ELEC)=-13952.001 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=40.488 | | 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)=-1359.467 E(kin)=6708.621 temperature=500.694 | | Etotal =-8068.088 grad(E)=35.809 E(BOND)=2203.802 E(ANGL)=1630.787 | | E(DIHE)=1041.982 E(IMPR)=139.199 E(VDW )=808.953 E(ELEC)=-13945.534 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=48.776 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.925 E(kin)=47.420 temperature=3.539 | | Etotal =49.942 grad(E)=0.307 E(BOND)=43.587 E(ANGL)=42.846 | | E(DIHE)=10.933 E(IMPR)=4.227 E(VDW )=52.905 E(ELEC)=49.443 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=6.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1260.996 E(kin)=6704.502 temperature=500.387 | | Etotal =-7965.498 grad(E)=35.976 E(BOND)=2232.842 E(ANGL)=1603.349 | | E(DIHE)=1093.651 E(IMPR)=144.248 E(VDW )=875.334 E(ELEC)=-13964.566 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=44.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.326 E(kin)=68.770 temperature=5.133 | | Etotal =119.459 grad(E)=0.406 E(BOND)=64.275 E(ANGL)=56.917 | | E(DIHE)=80.498 E(IMPR)=6.588 E(VDW )=177.293 E(ELEC)=162.510 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=7.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 414369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1544.391 E(kin)=6737.501 temperature=502.850 | | Etotal =-8281.892 grad(E)=35.475 E(BOND)=2231.307 E(ANGL)=1603.549 | | E(DIHE)=1014.453 E(IMPR)=152.599 E(VDW )=819.296 E(ELEC)=-14145.600 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=39.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1453.346 E(kin)=6718.883 temperature=501.460 | | Etotal =-8172.229 grad(E)=35.695 E(BOND)=2198.746 E(ANGL)=1615.054 | | E(DIHE)=1024.876 E(IMPR)=150.101 E(VDW )=835.671 E(ELEC)=-14048.137 | | E(HARM)=0.000 E(CDIH)=4.056 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)=51.381 E(kin)=57.882 temperature=4.320 | | Etotal =84.183 grad(E)=0.561 E(BOND)=48.687 E(ANGL)=32.623 | | E(DIHE)=6.552 E(IMPR)=9.189 E(VDW )=33.962 E(ELEC)=70.326 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=8.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1299.466 E(kin)=6707.378 temperature=500.602 | | Etotal =-8006.844 grad(E)=35.920 E(BOND)=2226.023 E(ANGL)=1605.690 | | E(DIHE)=1079.896 E(IMPR)=145.419 E(VDW )=867.401 E(ELEC)=-13981.280 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=45.209 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=119.089 E(kin)=66.982 temperature=4.999 | | Etotal =140.256 grad(E)=0.456 E(BOND)=62.969 E(ANGL)=53.164 | | E(DIHE)=77.132 E(IMPR)=7.556 E(VDW )=160.089 E(ELEC)=152.428 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=7.556 | | 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 420076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1662.323 E(kin)=6729.492 temperature=502.252 | | Etotal =-8391.815 grad(E)=34.815 E(BOND)=2184.856 E(ANGL)=1595.287 | | E(DIHE)=1030.359 E(IMPR)=139.650 E(VDW )=843.141 E(ELEC)=-14232.437 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=39.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1597.898 E(kin)=6711.401 temperature=500.902 | | Etotal =-8309.300 grad(E)=35.502 E(BOND)=2179.201 E(ANGL)=1633.515 | | E(DIHE)=1015.117 E(IMPR)=147.392 E(VDW )=853.051 E(ELEC)=-14193.506 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=49.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.939 E(kin)=43.359 temperature=3.236 | | Etotal =60.028 grad(E)=0.355 E(BOND)=41.619 E(ANGL)=28.364 | | E(DIHE)=12.234 E(IMPR)=5.212 E(VDW )=22.334 E(ELEC)=46.805 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=9.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1349.205 E(kin)=6708.049 temperature=500.652 | | Etotal =-8057.253 grad(E)=35.850 E(BOND)=2218.219 E(ANGL)=1610.328 | | E(DIHE)=1069.099 E(IMPR)=145.748 E(VDW )=865.010 E(ELEC)=-14016.651 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=45.903 | | 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 300 steps ----------------------- | E(kin)+E(total)=156.421 E(kin)=63.674 temperature=4.752 | | Etotal =172.335 grad(E)=0.467 E(BOND)=62.429 E(ANGL)=50.960 | | E(DIHE)=74.603 E(IMPR)=7.255 E(VDW )=146.523 E(ELEC)=161.191 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=8.158 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 424708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1695.569 E(kin)=6740.596 temperature=503.081 | | Etotal =-8436.165 grad(E)=34.976 E(BOND)=2145.432 E(ANGL)=1630.992 | | E(DIHE)=1038.927 E(IMPR)=154.626 E(VDW )=928.835 E(ELEC)=-14385.393 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=44.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1672.430 E(kin)=6704.595 temperature=500.394 | | Etotal =-8377.025 grad(E)=35.442 E(BOND)=2170.946 E(ANGL)=1639.101 | | E(DIHE)=1044.433 E(IMPR)=152.530 E(VDW )=790.915 E(ELEC)=-14224.617 | | E(HARM)=0.000 E(CDIH)=6.852 E(NCS )=0.000 E(NOE )=42.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.661 E(kin)=46.164 temperature=3.445 | | Etotal =58.014 grad(E)=0.325 E(BOND)=44.201 E(ANGL)=31.170 | | E(DIHE)=9.812 E(IMPR)=6.493 E(VDW )=82.524 E(ELEC)=100.349 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=5.489 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1395.380 E(kin)=6707.555 temperature=500.615 | | Etotal =-8102.935 grad(E)=35.792 E(BOND)=2211.466 E(ANGL)=1614.438 | | E(DIHE)=1065.576 E(IMPR)=146.717 E(VDW )=854.425 E(ELEC)=-14046.361 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=45.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=184.333 E(kin)=61.491 temperature=4.589 | | Etotal =196.107 grad(E)=0.472 E(BOND)=62.397 E(ANGL)=49.660 | | E(DIHE)=69.705 E(IMPR)=7.535 E(VDW )=141.588 E(ELEC)=170.309 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=7.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 429727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1976.498 E(kin)=6687.604 temperature=499.126 | | Etotal =-8664.101 grad(E)=34.856 E(BOND)=2166.184 E(ANGL)=1590.382 | | E(DIHE)=998.434 E(IMPR)=144.807 E(VDW )=914.772 E(ELEC)=-14518.865 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=35.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1817.984 E(kin)=6733.341 temperature=502.539 | | Etotal =-8551.324 grad(E)=35.260 E(BOND)=2158.709 E(ANGL)=1603.348 | | E(DIHE)=1015.242 E(IMPR)=144.192 E(VDW )=868.460 E(ELEC)=-14385.783 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=39.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.978 E(kin)=35.686 temperature=2.663 | | Etotal =99.817 grad(E)=0.352 E(BOND)=34.304 E(ANGL)=30.014 | | E(DIHE)=13.161 E(IMPR)=6.841 E(VDW )=29.834 E(ELEC)=82.017 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=8.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1448.205 E(kin)=6710.779 temperature=500.855 | | Etotal =-8158.984 grad(E)=35.726 E(BOND)=2204.871 E(ANGL)=1613.052 | | E(DIHE)=1059.284 E(IMPR)=146.401 E(VDW )=856.179 E(ELEC)=-14088.788 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=44.777 | | 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 400 steps ----------------------- | E(kin)+E(total)=224.175 E(kin)=59.501 temperature=4.441 | | Etotal =238.509 grad(E)=0.491 E(BOND)=62.115 E(ANGL)=47.790 | | E(DIHE)=67.455 E(IMPR)=7.498 E(VDW )=132.943 E(ELEC)=197.031 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=8.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 436099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1928.232 E(kin)=6789.449 temperature=506.727 | | Etotal =-8717.681 grad(E)=34.490 E(BOND)=2103.004 E(ANGL)=1568.032 | | E(DIHE)=999.812 E(IMPR)=138.353 E(VDW )=862.967 E(ELEC)=-14434.249 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=41.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1924.960 E(kin)=6695.126 temperature=499.687 | | Etotal =-8620.086 grad(E)=35.093 E(BOND)=2143.536 E(ANGL)=1584.201 | | E(DIHE)=999.133 E(IMPR)=140.378 E(VDW )=882.154 E(ELEC)=-14412.890 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=39.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.296 E(kin)=48.621 temperature=3.629 | | Etotal =56.543 grad(E)=0.330 E(BOND)=42.672 E(ANGL)=37.998 | | E(DIHE)=5.364 E(IMPR)=6.782 E(VDW )=31.466 E(ELEC)=76.622 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1501.178 E(kin)=6709.039 temperature=500.726 | | Etotal =-8210.217 grad(E)=35.655 E(BOND)=2198.056 E(ANGL)=1609.846 | | E(DIHE)=1052.600 E(IMPR)=145.732 E(VDW )=859.065 E(ELEC)=-14124.800 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=44.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=259.373 E(kin)=58.599 temperature=4.374 | | Etotal =268.179 grad(E)=0.516 E(BOND)=63.273 E(ANGL)=47.674 | | E(DIHE)=66.371 E(IMPR)=7.660 E(VDW )=126.043 E(ELEC)=213.388 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=8.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1948.174 E(kin)=6714.062 temperature=501.100 | | Etotal =-8662.236 grad(E)=35.088 E(BOND)=2144.271 E(ANGL)=1542.586 | | E(DIHE)=988.703 E(IMPR)=147.232 E(VDW )=685.422 E(ELEC)=-14232.678 | | E(HARM)=0.000 E(CDIH)=7.814 E(NCS )=0.000 E(NOE )=54.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1979.612 E(kin)=6701.171 temperature=500.138 | | Etotal =-8680.782 grad(E)=35.055 E(BOND)=2137.294 E(ANGL)=1575.857 | | E(DIHE)=993.148 E(IMPR)=142.117 E(VDW )=772.579 E(ELEC)=-14341.366 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=35.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.502 E(kin)=34.595 temperature=2.582 | | Etotal =39.421 grad(E)=0.257 E(BOND)=33.234 E(ANGL)=26.949 | | E(DIHE)=10.134 E(IMPR)=4.306 E(VDW )=53.957 E(ELEC)=69.561 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=9.686 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1549.021 E(kin)=6708.252 temperature=500.667 | | Etotal =-8257.274 grad(E)=35.595 E(BOND)=2191.980 E(ANGL)=1606.447 | | E(DIHE)=1046.655 E(IMPR)=145.370 E(VDW )=850.417 E(ELEC)=-14146.456 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=43.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=284.978 E(kin)=56.707 temperature=4.232 | | Etotal =291.225 grad(E)=0.528 E(BOND)=63.607 E(ANGL)=47.139 | | E(DIHE)=65.521 E(IMPR)=7.472 E(VDW )=123.541 E(ELEC)=213.743 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=8.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 447213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2049.505 E(kin)=6752.584 temperature=503.976 | | Etotal =-8802.089 grad(E)=34.435 E(BOND)=2098.956 E(ANGL)=1578.701 | | E(DIHE)=1000.802 E(IMPR)=157.133 E(VDW )=775.141 E(ELEC)=-14449.541 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=32.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1969.075 E(kin)=6712.212 temperature=500.962 | | Etotal =-8681.286 grad(E)=35.048 E(BOND)=2136.498 E(ANGL)=1578.011 | | E(DIHE)=997.243 E(IMPR)=145.821 E(VDW )=773.510 E(ELEC)=-14361.158 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=43.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.075 E(kin)=35.477 temperature=2.648 | | Etotal =54.806 grad(E)=0.293 E(BOND)=32.391 E(ANGL)=27.031 | | E(DIHE)=9.983 E(IMPR)=6.921 E(VDW )=49.679 E(ELEC)=82.325 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=7.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1587.208 E(kin)=6708.612 temperature=500.694 | | Etotal =-8295.820 grad(E)=35.546 E(BOND)=2186.936 E(ANGL)=1603.862 | | E(DIHE)=1042.163 E(IMPR)=145.411 E(VDW )=843.425 E(ELEC)=-14165.975 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=43.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=297.499 E(kin)=55.128 temperature=4.114 | | Etotal =303.700 grad(E)=0.534 E(BOND)=63.465 E(ANGL)=46.404 | | E(DIHE)=64.137 E(IMPR)=7.425 E(VDW )=120.781 E(ELEC)=214.379 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=8.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 452910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2078.481 E(kin)=6678.280 temperature=498.430 | | Etotal =-8756.761 grad(E)=34.435 E(BOND)=2060.577 E(ANGL)=1653.358 | | E(DIHE)=976.704 E(IMPR)=150.449 E(VDW )=877.509 E(ELEC)=-14518.715 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=40.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2046.342 E(kin)=6700.408 temperature=500.081 | | Etotal =-8746.749 grad(E)=34.860 E(BOND)=2115.530 E(ANGL)=1620.214 | | E(DIHE)=986.788 E(IMPR)=157.235 E(VDW )=827.216 E(ELEC)=-14497.555 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=39.419 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.936 E(kin)=40.052 temperature=2.989 | | Etotal =45.881 grad(E)=0.266 E(BOND)=38.273 E(ANGL)=33.283 | | E(DIHE)=12.009 E(IMPR)=2.068 E(VDW )=27.384 E(ELEC)=46.662 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=3.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1625.469 E(kin)=6707.929 temperature=500.643 | | Etotal =-8333.398 grad(E)=35.488 E(BOND)=2180.986 E(ANGL)=1605.225 | | E(DIHE)=1037.549 E(IMPR)=146.397 E(VDW )=842.074 E(ELEC)=-14193.606 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=43.011 | | 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 600 steps ----------------------- | E(kin)+E(total)=311.919 E(kin)=54.080 temperature=4.036 | | Etotal =316.631 grad(E)=0.551 E(BOND)=64.836 E(ANGL)=45.680 | | E(DIHE)=63.380 E(IMPR)=7.847 E(VDW )=115.996 E(ELEC)=225.186 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=8.378 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2170.474 E(kin)=6732.692 temperature=502.491 | | Etotal =-8903.166 grad(E)=34.246 E(BOND)=2034.432 E(ANGL)=1606.928 | | E(DIHE)=966.654 E(IMPR)=132.199 E(VDW )=669.174 E(ELEC)=-14361.024 | | E(HARM)=0.000 E(CDIH)=6.487 E(NCS )=0.000 E(NOE )=41.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2053.495 E(kin)=6712.499 temperature=500.984 | | Etotal =-8765.994 grad(E)=34.822 E(BOND)=2106.530 E(ANGL)=1615.794 | | E(DIHE)=974.495 E(IMPR)=148.608 E(VDW )=755.697 E(ELEC)=-14406.764 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=35.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.979 E(kin)=53.169 temperature=3.968 | | Etotal =77.955 grad(E)=0.532 E(BOND)=39.642 E(ANGL)=37.668 | | E(DIHE)=5.158 E(IMPR)=9.305 E(VDW )=67.103 E(ELEC)=56.948 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=5.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1658.394 E(kin)=6708.280 temperature=500.669 | | Etotal =-8366.675 grad(E)=35.437 E(BOND)=2175.258 E(ANGL)=1606.038 | | E(DIHE)=1032.698 E(IMPR)=146.567 E(VDW )=835.430 E(ELEC)=-14210.003 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=42.444 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=320.844 E(kin)=54.024 temperature=4.032 | | Etotal =326.035 grad(E)=0.578 E(BOND)=66.294 E(ANGL)=45.202 | | E(DIHE)=63.185 E(IMPR)=7.990 E(VDW )=115.309 E(ELEC)=224.240 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=8.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2071.866 E(kin)=6672.038 temperature=497.964 | | Etotal =-8743.905 grad(E)=35.227 E(BOND)=2108.792 E(ANGL)=1639.535 | | E(DIHE)=966.434 E(IMPR)=151.455 E(VDW )=675.593 E(ELEC)=-14334.032 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=46.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2077.864 E(kin)=6687.867 temperature=499.145 | | Etotal =-8765.730 grad(E)=34.797 E(BOND)=2100.841 E(ANGL)=1613.068 | | E(DIHE)=969.483 E(IMPR)=142.154 E(VDW )=704.553 E(ELEC)=-14345.372 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=45.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.772 E(kin)=43.987 temperature=3.283 | | Etotal =52.243 grad(E)=0.433 E(BOND)=44.125 E(ANGL)=35.308 | | E(DIHE)=4.674 E(IMPR)=4.300 E(VDW )=26.031 E(ELEC)=37.653 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=6.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1688.356 E(kin)=6706.822 temperature=500.560 | | Etotal =-8395.179 grad(E)=35.391 E(BOND)=2169.943 E(ANGL)=1606.540 | | E(DIHE)=1028.183 E(IMPR)=146.251 E(VDW )=826.082 E(ELEC)=-14219.672 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=42.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=327.694 E(kin)=53.628 temperature=4.003 | | Etotal =330.853 grad(E)=0.592 E(BOND)=67.730 E(ANGL)=44.605 | | E(DIHE)=63.038 E(IMPR)=7.867 E(VDW )=116.323 E(ELEC)=219.109 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=8.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2100.609 E(kin)=6671.904 temperature=497.954 | | Etotal =-8772.513 grad(E)=35.000 E(BOND)=2084.562 E(ANGL)=1561.012 | | E(DIHE)=992.873 E(IMPR)=138.275 E(VDW )=656.401 E(ELEC)=-14249.225 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=36.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2142.967 E(kin)=6702.209 temperature=500.216 | | Etotal =-8845.176 grad(E)=34.712 E(BOND)=2094.644 E(ANGL)=1578.992 | | E(DIHE)=984.753 E(IMPR)=144.850 E(VDW )=670.305 E(ELEC)=-14363.836 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=40.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.480 E(kin)=48.198 temperature=3.597 | | Etotal =55.847 grad(E)=0.399 E(BOND)=49.517 E(ANGL)=35.479 | | E(DIHE)=6.335 E(IMPR)=8.456 E(VDW )=12.574 E(ELEC)=54.177 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=6.734 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1718.664 E(kin)=6706.515 temperature=500.537 | | Etotal =-8425.178 grad(E)=35.346 E(BOND)=2164.923 E(ANGL)=1604.704 | | E(DIHE)=1025.288 E(IMPR)=146.158 E(VDW )=815.696 E(ELEC)=-14229.283 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=42.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=336.404 E(kin)=53.296 temperature=3.978 | | Etotal =339.078 grad(E)=0.605 E(BOND)=69.266 E(ANGL)=44.588 | | E(DIHE)=61.878 E(IMPR)=7.916 E(VDW )=118.951 E(ELEC)=215.167 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=8.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2123.764 E(kin)=6689.820 temperature=499.291 | | Etotal =-8813.585 grad(E)=35.314 E(BOND)=2088.589 E(ANGL)=1631.921 | | E(DIHE)=983.198 E(IMPR)=159.275 E(VDW )=756.135 E(ELEC)=-14472.584 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=36.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2094.371 E(kin)=6704.525 temperature=500.389 | | Etotal =-8798.896 grad(E)=34.784 E(BOND)=2107.810 E(ANGL)=1595.135 | | E(DIHE)=986.923 E(IMPR)=139.950 E(VDW )=724.955 E(ELEC)=-14393.143 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=35.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.832 E(kin)=46.145 temperature=3.444 | | Etotal =50.738 grad(E)=0.399 E(BOND)=38.413 E(ANGL)=44.790 | | E(DIHE)=4.814 E(IMPR)=6.663 E(VDW )=27.663 E(ELEC)=47.268 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=6.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1742.145 E(kin)=6706.390 temperature=500.528 | | Etotal =-8448.536 grad(E)=35.311 E(BOND)=2161.353 E(ANGL)=1604.105 | | E(DIHE)=1022.890 E(IMPR)=145.770 E(VDW )=810.025 E(ELEC)=-14239.524 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=42.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=338.206 E(kin)=52.880 temperature=3.947 | | Etotal =340.782 grad(E)=0.610 E(BOND)=69.147 E(ANGL)=44.661 | | E(DIHE)=60.641 E(IMPR)=7.986 E(VDW )=117.453 E(ELEC)=212.406 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=8.385 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2208.163 E(kin)=6665.701 temperature=497.491 | | Etotal =-8873.864 grad(E)=35.240 E(BOND)=2081.533 E(ANGL)=1624.289 | | E(DIHE)=961.349 E(IMPR)=136.260 E(VDW )=705.449 E(ELEC)=-14419.819 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=34.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2244.124 E(kin)=6709.099 temperature=500.730 | | Etotal =-8953.224 grad(E)=34.606 E(BOND)=2094.928 E(ANGL)=1577.288 | | E(DIHE)=963.894 E(IMPR)=145.773 E(VDW )=677.487 E(ELEC)=-14453.686 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=36.806 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.995 E(kin)=56.886 temperature=4.246 | | Etotal =58.152 grad(E)=0.484 E(BOND)=39.328 E(ANGL)=46.121 | | E(DIHE)=5.744 E(IMPR)=11.139 E(VDW )=23.361 E(ELEC)=52.071 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=3.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1771.674 E(kin)=6706.550 temperature=500.540 | | Etotal =-8478.223 grad(E)=35.269 E(BOND)=2157.446 E(ANGL)=1602.528 | | E(DIHE)=1019.420 E(IMPR)=145.770 E(VDW )=802.229 E(ELEC)=-14252.122 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=41.734 | | 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 850 steps ----------------------- | E(kin)+E(total)=348.862 E(kin)=53.127 temperature=3.965 | | Etotal =351.570 grad(E)=0.626 E(BOND)=69.536 E(ANGL)=45.191 | | E(DIHE)=60.462 E(IMPR)=8.205 E(VDW )=118.273 E(ELEC)=212.511 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=8.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2113.912 E(kin)=6744.452 temperature=503.369 | | Etotal =-8858.364 grad(E)=34.784 E(BOND)=2117.264 E(ANGL)=1592.266 | | E(DIHE)=958.358 E(IMPR)=151.532 E(VDW )=782.189 E(ELEC)=-14512.588 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=48.714 | | 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)=-2162.516 E(kin)=6689.693 temperature=499.282 | | Etotal =-8852.209 grad(E)=34.734 E(BOND)=2106.208 E(ANGL)=1564.511 | | E(DIHE)=952.878 E(IMPR)=146.899 E(VDW )=737.974 E(ELEC)=-14413.719 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=48.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.507 E(kin)=62.472 temperature=4.663 | | Etotal =85.126 grad(E)=0.645 E(BOND)=40.213 E(ANGL)=51.360 | | E(DIHE)=6.220 E(IMPR)=7.110 E(VDW )=30.775 E(ELEC)=40.895 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=10.673 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1793.387 E(kin)=6705.613 temperature=500.470 | | Etotal =-8499.000 grad(E)=35.240 E(BOND)=2154.599 E(ANGL)=1600.416 | | E(DIHE)=1015.723 E(IMPR)=145.833 E(VDW )=798.659 E(ELEC)=-14261.100 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=42.128 | | 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 900 steps ----------------------- | E(kin)+E(total)=350.916 E(kin)=53.828 temperature=4.017 | | Etotal =352.811 grad(E)=0.639 E(BOND)=69.240 E(ANGL)=46.380 | | E(DIHE)=60.721 E(IMPR)=8.152 E(VDW )=116.106 E(ELEC)=210.036 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=8.577 | | 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 476497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2196.303 E(kin)=6722.263 temperature=501.713 | | Etotal =-8918.566 grad(E)=34.166 E(BOND)=2122.963 E(ANGL)=1512.536 | | E(DIHE)=962.566 E(IMPR)=133.054 E(VDW )=703.864 E(ELEC)=-14399.560 | | E(HARM)=0.000 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=44.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2192.596 E(kin)=6707.239 temperature=500.591 | | Etotal =-8899.835 grad(E)=34.708 E(BOND)=2101.987 E(ANGL)=1559.247 | | E(DIHE)=962.050 E(IMPR)=149.460 E(VDW )=709.572 E(ELEC)=-14427.915 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=42.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.770 E(kin)=61.239 temperature=4.571 | | Etotal =66.571 grad(E)=0.599 E(BOND)=43.706 E(ANGL)=50.624 | | E(DIHE)=4.729 E(IMPR)=11.890 E(VDW )=23.067 E(ELEC)=70.002 | | E(HARM)=0.000 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=4.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1814.398 E(kin)=6705.699 temperature=500.476 | | Etotal =-8520.097 grad(E)=35.212 E(BOND)=2151.830 E(ANGL)=1598.249 | | E(DIHE)=1012.898 E(IMPR)=146.024 E(VDW )=793.970 E(ELEC)=-14269.879 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=42.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=353.077 E(kin)=54.244 temperature=4.049 | | Etotal =355.203 grad(E)=0.648 E(BOND)=69.141 E(ANGL)=47.511 | | E(DIHE)=60.314 E(IMPR)=8.429 E(VDW )=114.869 E(ELEC)=208.420 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=8.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2183.926 E(kin)=6660.784 temperature=497.124 | | Etotal =-8844.709 grad(E)=34.599 E(BOND)=2150.819 E(ANGL)=1551.409 | | E(DIHE)=947.498 E(IMPR)=140.754 E(VDW )=666.667 E(ELEC)=-14356.286 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=48.877 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2179.245 E(kin)=6697.071 temperature=499.832 | | Etotal =-8876.316 grad(E)=34.684 E(BOND)=2101.010 E(ANGL)=1570.997 | | E(DIHE)=952.945 E(IMPR)=137.300 E(VDW )=709.091 E(ELEC)=-14393.939 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=41.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.520 E(kin)=40.426 temperature=3.017 | | Etotal =43.660 grad(E)=0.305 E(BOND)=43.101 E(ANGL)=33.698 | | E(DIHE)=9.466 E(IMPR)=5.402 E(VDW )=20.297 E(ELEC)=38.133 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=7.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1832.640 E(kin)=6705.267 temperature=500.444 | | Etotal =-8537.908 grad(E)=35.185 E(BOND)=2149.289 E(ANGL)=1596.886 | | E(DIHE)=1009.900 E(IMPR)=145.588 E(VDW )=789.726 E(ELEC)=-14276.082 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=42.161 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=353.234 E(kin)=53.671 temperature=4.006 | | Etotal =354.941 grad(E)=0.645 E(BOND)=68.971 E(ANGL)=47.292 | | E(DIHE)=60.259 E(IMPR)=8.519 E(VDW )=113.569 E(ELEC)=205.111 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=8.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2167.695 E(kin)=6690.324 temperature=499.329 | | Etotal =-8858.018 grad(E)=34.876 E(BOND)=2147.120 E(ANGL)=1597.266 | | E(DIHE)=963.722 E(IMPR)=162.591 E(VDW )=630.252 E(ELEC)=-14420.594 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=58.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2208.003 E(kin)=6698.894 temperature=499.968 | | Etotal =-8906.898 grad(E)=34.657 E(BOND)=2103.856 E(ANGL)=1577.230 | | E(DIHE)=963.231 E(IMPR)=145.819 E(VDW )=634.979 E(ELEC)=-14377.295 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=40.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.110 E(kin)=39.217 temperature=2.927 | | Etotal =42.381 grad(E)=0.189 E(BOND)=37.469 E(ANGL)=20.545 | | E(DIHE)=8.049 E(IMPR)=9.345 E(VDW )=26.316 E(ELEC)=51.704 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=7.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1850.515 E(kin)=6704.964 temperature=500.421 | | Etotal =-8555.479 grad(E)=35.160 E(BOND)=2147.126 E(ANGL)=1595.950 | | E(DIHE)=1007.678 E(IMPR)=145.599 E(VDW )=782.357 E(ELEC)=-14280.902 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=42.071 | | 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 1050 steps ----------------------- | E(kin)+E(total)=353.901 E(kin)=53.089 temperature=3.962 | | Etotal =355.309 grad(E)=0.641 E(BOND)=68.490 E(ANGL)=46.558 | | E(DIHE)=59.666 E(IMPR)=8.560 E(VDW )=115.770 E(ELEC)=201.641 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=8.343 | | 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 477654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2304.098 E(kin)=6676.803 temperature=498.320 | | Etotal =-8980.901 grad(E)=34.626 E(BOND)=2128.404 E(ANGL)=1528.645 | | E(DIHE)=951.912 E(IMPR)=145.183 E(VDW )=635.395 E(ELEC)=-14420.855 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=48.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2296.923 E(kin)=6715.416 temperature=501.202 | | Etotal =-9012.339 grad(E)=34.570 E(BOND)=2099.763 E(ANGL)=1549.976 | | E(DIHE)=952.569 E(IMPR)=158.262 E(VDW )=659.620 E(ELEC)=-14481.070 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=44.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.610 E(kin)=41.235 temperature=3.078 | | Etotal =55.035 grad(E)=0.218 E(BOND)=37.539 E(ANGL)=21.691 | | E(DIHE)=7.071 E(IMPR)=8.978 E(VDW )=19.833 E(ELEC)=52.301 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=6.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1870.806 E(kin)=6705.439 temperature=500.457 | | Etotal =-8576.245 grad(E)=35.133 E(BOND)=2144.973 E(ANGL)=1593.861 | | E(DIHE)=1005.173 E(IMPR)=146.174 E(VDW )=776.778 E(ELEC)=-14290.001 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=42.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=358.290 E(kin)=52.654 temperature=3.930 | | Etotal =360.138 grad(E)=0.640 E(BOND)=68.111 E(ANGL)=46.714 | | E(DIHE)=59.433 E(IMPR)=8.976 E(VDW )=116.039 E(ELEC)=201.677 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=8.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2173.333 E(kin)=6673.837 temperature=498.098 | | Etotal =-8847.170 grad(E)=34.886 E(BOND)=2120.169 E(ANGL)=1587.854 | | E(DIHE)=944.803 E(IMPR)=137.180 E(VDW )=651.502 E(ELEC)=-14331.843 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=39.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2222.470 E(kin)=6684.292 temperature=498.879 | | Etotal =-8906.762 grad(E)=34.588 E(BOND)=2100.073 E(ANGL)=1551.423 | | E(DIHE)=951.548 E(IMPR)=139.632 E(VDW )=682.255 E(ELEC)=-14379.541 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=44.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.110 E(kin)=37.772 temperature=2.819 | | Etotal =51.118 grad(E)=0.163 E(BOND)=42.832 E(ANGL)=33.080 | | E(DIHE)=9.395 E(IMPR)=6.896 E(VDW )=25.352 E(ELEC)=48.540 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=2.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1886.096 E(kin)=6704.520 temperature=500.388 | | Etotal =-8590.615 grad(E)=35.110 E(BOND)=2143.021 E(ANGL)=1592.016 | | E(DIHE)=1002.841 E(IMPR)=145.890 E(VDW )=772.669 E(ELEC)=-14293.894 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=42.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=357.802 E(kin)=52.273 temperature=3.901 | | Etotal =358.772 grad(E)=0.637 E(BOND)=67.831 E(ANGL)=47.008 | | E(DIHE)=59.179 E(IMPR)=8.995 E(VDW )=115.235 E(ELEC)=198.346 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=8.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2146.627 E(kin)=6715.218 temperature=501.187 | | Etotal =-8861.844 grad(E)=34.694 E(BOND)=2044.985 E(ANGL)=1610.245 | | E(DIHE)=948.726 E(IMPR)=145.248 E(VDW )=518.964 E(ELEC)=-14183.640 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=49.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2154.532 E(kin)=6696.672 temperature=499.803 | | Etotal =-8851.204 grad(E)=34.710 E(BOND)=2107.142 E(ANGL)=1577.403 | | E(DIHE)=943.373 E(IMPR)=141.765 E(VDW )=599.434 E(ELEC)=-14268.403 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=44.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.801 E(kin)=40.299 temperature=3.008 | | Etotal =43.978 grad(E)=0.308 E(BOND)=45.839 E(ANGL)=23.387 | | E(DIHE)=8.697 E(IMPR)=6.136 E(VDW )=31.704 E(ELEC)=42.745 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=6.475 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1897.281 E(kin)=6704.193 temperature=500.364 | | Etotal =-8601.473 grad(E)=35.093 E(BOND)=2141.526 E(ANGL)=1591.407 | | E(DIHE)=1000.364 E(IMPR)=145.718 E(VDW )=765.451 E(ELEC)=-14292.832 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=42.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=354.377 E(kin)=51.853 temperature=3.870 | | Etotal =355.171 grad(E)=0.631 E(BOND)=67.441 E(ANGL)=46.357 | | E(DIHE)=59.166 E(IMPR)=8.933 E(VDW )=118.178 E(ELEC)=194.433 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=8.088 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2074.494 E(kin)=6745.857 temperature=503.473 | | Etotal =-8820.351 grad(E)=34.269 E(BOND)=2116.880 E(ANGL)=1540.624 | | E(DIHE)=958.687 E(IMPR)=140.303 E(VDW )=640.279 E(ELEC)=-14268.475 | | E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=44.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2078.920 E(kin)=6689.734 temperature=499.285 | | Etotal =-8768.654 grad(E)=34.858 E(BOND)=2112.902 E(ANGL)=1608.277 | | E(DIHE)=951.809 E(IMPR)=145.446 E(VDW )=567.634 E(ELEC)=-14203.423 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=43.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.405 E(kin)=54.190 temperature=4.044 | | Etotal =52.254 grad(E)=0.371 E(BOND)=49.271 E(ANGL)=40.796 | | E(DIHE)=5.806 E(IMPR)=4.550 E(VDW )=41.518 E(ELEC)=34.761 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=6.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1904.546 E(kin)=6703.614 temperature=500.321 | | Etotal =-8608.161 grad(E)=35.084 E(BOND)=2140.381 E(ANGL)=1592.082 | | E(DIHE)=998.421 E(IMPR)=145.707 E(VDW )=757.538 E(ELEC)=-14289.255 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=42.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=349.080 E(kin)=52.026 temperature=3.883 | | Etotal =349.690 grad(E)=0.625 E(BOND)=67.044 E(ANGL)=46.266 | | E(DIHE)=58.757 E(IMPR)=8.800 E(VDW )=122.388 E(ELEC)=191.435 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=8.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2048.330 E(kin)=6774.103 temperature=505.582 | | Etotal =-8822.433 grad(E)=33.917 E(BOND)=2088.120 E(ANGL)=1520.132 | | E(DIHE)=937.503 E(IMPR)=141.567 E(VDW )=636.643 E(ELEC)=-14191.055 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=40.036 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2058.460 E(kin)=6695.777 temperature=499.736 | | Etotal =-8754.237 grad(E)=34.951 E(BOND)=2125.009 E(ANGL)=1580.147 | | E(DIHE)=947.570 E(IMPR)=142.118 E(VDW )=647.754 E(ELEC)=-14242.694 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=41.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.950 E(kin)=63.108 temperature=4.710 | | Etotal =68.158 grad(E)=0.623 E(BOND)=46.026 E(ANGL)=50.361 | | E(DIHE)=7.132 E(IMPR)=3.869 E(VDW )=19.682 E(ELEC)=39.758 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=6.521 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1910.466 E(kin)=6703.313 temperature=500.298 | | Etotal =-8613.779 grad(E)=35.078 E(BOND)=2139.790 E(ANGL)=1591.623 | | E(DIHE)=996.466 E(IMPR)=145.569 E(VDW )=753.315 E(ELEC)=-14287.464 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=42.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=343.601 E(kin)=52.517 temperature=3.920 | | Etotal =344.307 grad(E)=0.625 E(BOND)=66.425 E(ANGL)=46.487 | | E(DIHE)=58.457 E(IMPR)=8.689 E(VDW )=121.916 E(ELEC)=188.092 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=8.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2072.651 E(kin)=6668.651 temperature=497.711 | | Etotal =-8741.301 grad(E)=34.932 E(BOND)=2207.290 E(ANGL)=1513.783 | | E(DIHE)=941.404 E(IMPR)=156.007 E(VDW )=594.872 E(ELEC)=-14199.104 | | E(HARM)=0.000 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=37.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2048.633 E(kin)=6702.454 temperature=500.234 | | Etotal =-8751.087 grad(E)=34.994 E(BOND)=2133.385 E(ANGL)=1562.666 | | E(DIHE)=949.324 E(IMPR)=150.651 E(VDW )=669.501 E(ELEC)=-14262.737 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=41.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.690 E(kin)=52.333 temperature=3.906 | | Etotal =61.829 grad(E)=0.407 E(BOND)=43.674 E(ANGL)=46.597 | | E(DIHE)=5.223 E(IMPR)=5.581 E(VDW )=34.510 E(ELEC)=55.220 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=4.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1915.583 E(kin)=6703.281 temperature=500.296 | | Etotal =-8618.864 grad(E)=35.075 E(BOND)=2139.553 E(ANGL)=1590.550 | | E(DIHE)=994.720 E(IMPR)=145.757 E(VDW )=750.211 E(ELEC)=-14286.549 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=42.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=338.252 E(kin)=52.511 temperature=3.919 | | Etotal =339.073 grad(E)=0.619 E(BOND)=65.734 E(ANGL)=46.812 | | E(DIHE)=58.060 E(IMPR)=8.648 E(VDW )=120.862 E(ELEC)=184.941 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=7.903 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2116.744 E(kin)=6704.311 temperature=500.373 | | Etotal =-8821.055 grad(E)=34.861 E(BOND)=2093.867 E(ANGL)=1597.117 | | E(DIHE)=940.268 E(IMPR)=145.593 E(VDW )=638.040 E(ELEC)=-14268.617 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=27.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2072.939 E(kin)=6705.421 temperature=500.455 | | Etotal =-8778.359 grad(E)=34.988 E(BOND)=2126.822 E(ANGL)=1584.172 | | E(DIHE)=939.360 E(IMPR)=142.980 E(VDW )=638.143 E(ELEC)=-14250.434 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=36.345 | | 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)=18.225 E(kin)=49.258 temperature=3.676 | | Etotal =55.324 grad(E)=0.468 E(BOND)=42.935 E(ANGL)=50.029 | | E(DIHE)=3.396 E(IMPR)=5.738 E(VDW )=37.081 E(ELEC)=34.990 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=5.111 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1921.203 E(kin)=6703.357 temperature=500.302 | | Etotal =-8624.561 grad(E)=35.072 E(BOND)=2139.098 E(ANGL)=1590.322 | | E(DIHE)=992.743 E(IMPR)=145.658 E(VDW )=746.209 E(ELEC)=-14285.259 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=42.119 | | 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 1400 steps ----------------------- | E(kin)+E(total)=333.455 E(kin)=52.399 temperature=3.911 | | Etotal =334.440 grad(E)=0.614 E(BOND)=65.100 E(ANGL)=46.945 | | E(DIHE)=57.935 E(IMPR)=8.576 E(VDW )=120.696 E(ELEC)=181.852 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=7.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2058.124 E(kin)=6678.883 temperature=498.475 | | Etotal =-8737.008 grad(E)=35.185 E(BOND)=2082.276 E(ANGL)=1651.616 | | E(DIHE)=956.263 E(IMPR)=135.881 E(VDW )=630.751 E(ELEC)=-14238.823 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=42.073 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2069.665 E(kin)=6692.378 temperature=499.482 | | Etotal =-8762.043 grad(E)=35.069 E(BOND)=2128.114 E(ANGL)=1621.079 | | E(DIHE)=942.430 E(IMPR)=143.412 E(VDW )=634.189 E(ELEC)=-14276.155 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=40.197 | | 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)=16.767 E(kin)=35.752 temperature=2.668 | | Etotal =35.885 grad(E)=0.295 E(BOND)=38.221 E(ANGL)=36.694 | | E(DIHE)=10.289 E(IMPR)=6.824 E(VDW )=16.647 E(ELEC)=24.747 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=3.896 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1926.323 E(kin)=6702.979 temperature=500.273 | | Etotal =-8629.301 grad(E)=35.072 E(BOND)=2138.719 E(ANGL)=1591.383 | | E(DIHE)=991.008 E(IMPR)=145.581 E(VDW )=742.346 E(ELEC)=-14284.945 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=42.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=328.788 E(kin)=51.953 temperature=3.877 | | Etotal =329.647 grad(E)=0.606 E(BOND)=64.392 E(ANGL)=46.966 | | E(DIHE)=57.695 E(IMPR)=8.532 E(VDW )=120.385 E(ELEC)=178.756 | | E(HARM)=0.000 E(CDIH)=2.386 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 | ------------------------------------------------------------------------------- NBONDS: found 475681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2158.248 E(kin)=6713.957 temperature=501.093 | | Etotal =-8872.205 grad(E)=35.118 E(BOND)=2065.055 E(ANGL)=1570.561 | | E(DIHE)=949.621 E(IMPR)=135.673 E(VDW )=553.071 E(ELEC)=-14190.480 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=43.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2092.041 E(kin)=6713.218 temperature=501.037 | | Etotal =-8805.260 grad(E)=34.967 E(BOND)=2130.150 E(ANGL)=1581.422 | | E(DIHE)=939.685 E(IMPR)=142.173 E(VDW )=658.014 E(ELEC)=-14308.711 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=47.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.405 E(kin)=34.259 temperature=2.557 | | Etotal =55.047 grad(E)=0.173 E(BOND)=38.764 E(ANGL)=36.654 | | E(DIHE)=9.224 E(IMPR)=8.374 E(VDW )=53.359 E(ELEC)=52.898 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=7.682 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1931.847 E(kin)=6703.320 temperature=500.299 | | Etotal =-8635.167 grad(E)=35.069 E(BOND)=2138.433 E(ANGL)=1591.051 | | E(DIHE)=989.297 E(IMPR)=145.467 E(VDW )=739.535 E(ELEC)=-14285.737 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=42.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=324.712 E(kin)=51.494 temperature=3.843 | | Etotal =325.796 grad(E)=0.597 E(BOND)=63.722 E(ANGL)=46.693 | | E(DIHE)=57.493 E(IMPR)=8.549 E(VDW )=119.723 E(ELEC)=176.068 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=7.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2151.552 E(kin)=6631.285 temperature=494.922 | | Etotal =-8782.837 grad(E)=35.106 E(BOND)=2108.533 E(ANGL)=1591.751 | | E(DIHE)=956.253 E(IMPR)=150.299 E(VDW )=688.214 E(ELEC)=-14313.752 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=33.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2187.040 E(kin)=6696.347 temperature=499.778 | | Etotal =-8883.388 grad(E)=34.780 E(BOND)=2110.688 E(ANGL)=1573.502 | | E(DIHE)=949.119 E(IMPR)=139.581 E(VDW )=599.998 E(ELEC)=-14297.359 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=37.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.809 E(kin)=37.298 temperature=2.784 | | Etotal =43.031 grad(E)=0.241 E(BOND)=34.910 E(ANGL)=26.254 | | E(DIHE)=5.297 E(IMPR)=4.136 E(VDW )=46.944 E(ELEC)=35.075 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=3.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1940.079 E(kin)=6703.095 temperature=500.282 | | Etotal =-8643.174 grad(E)=35.059 E(BOND)=2137.538 E(ANGL)=1590.485 | | E(DIHE)=988.001 E(IMPR)=145.277 E(VDW )=735.034 E(ELEC)=-14286.112 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=42.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=322.622 E(kin)=51.113 temperature=3.815 | | Etotal =323.578 grad(E)=0.591 E(BOND)=63.189 E(ANGL)=46.279 | | E(DIHE)=57.010 E(IMPR)=8.506 E(VDW )=120.624 E(ELEC)=173.332 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=7.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2075.179 E(kin)=6638.459 temperature=495.458 | | Etotal =-8713.637 grad(E)=35.570 E(BOND)=2117.009 E(ANGL)=1658.104 | | E(DIHE)=963.846 E(IMPR)=136.058 E(VDW )=681.785 E(ELEC)=-14305.594 | | E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=34.127 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2107.863 E(kin)=6691.305 temperature=499.402 | | Etotal =-8799.168 grad(E)=34.855 E(BOND)=2118.506 E(ANGL)=1603.057 | | E(DIHE)=949.614 E(IMPR)=146.047 E(VDW )=679.350 E(ELEC)=-14335.312 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=36.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.275 E(kin)=29.712 temperature=2.218 | | Etotal =34.047 grad(E)=0.290 E(BOND)=33.078 E(ANGL)=28.115 | | E(DIHE)=8.470 E(IMPR)=7.527 E(VDW )=28.011 E(ELEC)=26.404 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=3.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1945.322 E(kin)=6702.727 temperature=500.254 | | Etotal =-8648.049 grad(E)=35.053 E(BOND)=2136.944 E(ANGL)=1590.878 | | E(DIHE)=986.801 E(IMPR)=145.301 E(VDW )=733.294 E(ELEC)=-14287.649 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=41.927 | | E(COUP)=0.000 E(CARB)=0.000 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)=318.895 E(kin)=50.623 temperature=3.778 | | Etotal =319.693 grad(E)=0.585 E(BOND)=62.556 E(ANGL)=45.873 | | E(DIHE)=56.528 E(IMPR)=8.478 E(VDW )=119.221 E(ELEC)=170.881 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=7.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2117.840 E(kin)=6722.589 temperature=501.737 | | Etotal =-8840.429 grad(E)=34.953 E(BOND)=2103.073 E(ANGL)=1560.128 | | E(DIHE)=948.582 E(IMPR)=131.931 E(VDW )=575.644 E(ELEC)=-14212.514 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=51.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2123.743 E(kin)=6705.878 temperature=500.490 | | Etotal =-8829.621 grad(E)=34.770 E(BOND)=2112.058 E(ANGL)=1595.420 | | E(DIHE)=955.206 E(IMPR)=146.035 E(VDW )=642.084 E(ELEC)=-14320.600 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=37.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.515 E(kin)=45.343 temperature=3.384 | | Etotal =45.892 grad(E)=0.367 E(BOND)=37.267 E(ANGL)=30.667 | | E(DIHE)=11.987 E(IMPR)=10.134 E(VDW )=31.468 E(ELEC)=72.428 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=6.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1950.729 E(kin)=6702.822 temperature=500.262 | | Etotal =-8653.551 grad(E)=35.044 E(BOND)=2136.190 E(ANGL)=1591.015 | | E(DIHE)=985.844 E(IMPR)=145.323 E(VDW )=730.530 E(ELEC)=-14288.648 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=41.778 | | 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 1650 steps ----------------------- | E(kin)+E(total)=315.532 E(kin)=50.474 temperature=3.767 | | Etotal =316.447 grad(E)=0.582 E(BOND)=62.088 E(ANGL)=45.493 | | E(DIHE)=55.966 E(IMPR)=8.534 E(VDW )=118.564 E(ELEC)=168.838 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=7.776 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2143.743 E(kin)=6797.569 temperature=507.333 | | Etotal =-8941.312 grad(E)=34.162 E(BOND)=2046.112 E(ANGL)=1555.166 | | E(DIHE)=968.322 E(IMPR)=146.566 E(VDW )=657.156 E(ELEC)=-14358.362 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=40.450 | | 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)=-2143.614 E(kin)=6702.566 temperature=500.242 | | Etotal =-8846.180 grad(E)=34.827 E(BOND)=2111.011 E(ANGL)=1551.419 | | E(DIHE)=963.591 E(IMPR)=134.098 E(VDW )=628.460 E(ELEC)=-14283.113 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=42.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.296 E(kin)=41.356 temperature=3.087 | | Etotal =42.321 grad(E)=0.317 E(BOND)=39.067 E(ANGL)=29.785 | | E(DIHE)=6.417 E(IMPR)=7.140 E(VDW )=24.316 E(ELEC)=34.819 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=6.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1956.402 E(kin)=6702.815 temperature=500.261 | | Etotal =-8659.216 grad(E)=35.038 E(BOND)=2135.449 E(ANGL)=1589.851 | | E(DIHE)=985.189 E(IMPR)=144.993 E(VDW )=727.528 E(ELEC)=-14288.485 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=41.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=312.569 E(kin)=50.229 temperature=3.749 | | Etotal =313.537 grad(E)=0.577 E(BOND)=61.681 E(ANGL)=45.603 | | E(DIHE)=55.276 E(IMPR)=8.705 E(VDW )=118.148 E(ELEC)=166.446 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=7.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2170.812 E(kin)=6683.312 temperature=498.805 | | Etotal =-8854.124 grad(E)=35.131 E(BOND)=2146.307 E(ANGL)=1523.759 | | E(DIHE)=970.104 E(IMPR)=133.199 E(VDW )=685.168 E(ELEC)=-14360.956 | | E(HARM)=0.000 E(CDIH)=13.490 E(NCS )=0.000 E(NOE )=34.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2195.331 E(kin)=6702.216 temperature=500.216 | | Etotal =-8897.547 grad(E)=34.820 E(BOND)=2118.738 E(ANGL)=1564.417 | | E(DIHE)=972.293 E(IMPR)=138.741 E(VDW )=704.846 E(ELEC)=-14439.753 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=38.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.438 E(kin)=41.448 temperature=3.093 | | Etotal =44.054 grad(E)=0.309 E(BOND)=31.754 E(ANGL)=26.383 | | E(DIHE)=3.966 E(IMPR)=3.910 E(VDW )=23.351 E(ELEC)=40.885 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=7.831 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1963.228 E(kin)=6702.798 temperature=500.260 | | Etotal =-8666.026 grad(E)=35.032 E(BOND)=2134.972 E(ANGL)=1589.124 | | E(DIHE)=984.821 E(IMPR)=144.815 E(VDW )=726.880 E(ELEC)=-14292.807 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=41.705 | | 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 1750 steps ----------------------- | E(kin)+E(total)=310.658 E(kin)=50.000 temperature=3.732 | | Etotal =311.655 grad(E)=0.572 E(BOND)=61.094 E(ANGL)=45.366 | | E(DIHE)=54.527 E(IMPR)=8.668 E(VDW )=116.576 E(ELEC)=166.119 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=7.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2132.986 E(kin)=6725.064 temperature=501.922 | | Etotal =-8858.049 grad(E)=34.655 E(BOND)=2065.075 E(ANGL)=1566.436 | | E(DIHE)=938.582 E(IMPR)=139.998 E(VDW )=641.373 E(ELEC)=-14247.751 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=36.750 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2163.653 E(kin)=6694.170 temperature=499.616 | | Etotal =-8857.823 grad(E)=34.938 E(BOND)=2120.106 E(ANGL)=1552.060 | | E(DIHE)=948.446 E(IMPR)=132.687 E(VDW )=684.722 E(ELEC)=-14333.359 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=32.888 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.237 E(kin)=31.240 temperature=2.332 | | Etotal =35.821 grad(E)=0.210 E(BOND)=32.493 E(ANGL)=23.735 | | E(DIHE)=11.857 E(IMPR)=5.517 E(VDW )=33.344 E(ELEC)=46.008 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=3.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1968.796 E(kin)=6702.558 temperature=500.242 | | Etotal =-8671.354 grad(E)=35.029 E(BOND)=2134.559 E(ANGL)=1588.094 | | E(DIHE)=983.810 E(IMPR)=144.478 E(VDW )=725.709 E(ELEC)=-14293.934 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=41.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=308.092 E(kin)=49.595 temperature=3.701 | | Etotal =308.966 grad(E)=0.565 E(BOND)=60.531 E(ANGL)=45.317 | | E(DIHE)=54.132 E(IMPR)=8.824 E(VDW )=115.288 E(ELEC)=164.111 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=7.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2075.059 E(kin)=6662.387 temperature=497.244 | | Etotal =-8737.446 grad(E)=35.115 E(BOND)=2117.465 E(ANGL)=1577.508 | | E(DIHE)=912.492 E(IMPR)=145.822 E(VDW )=494.724 E(ELEC)=-14029.689 | | E(HARM)=0.000 E(CDIH)=10.329 E(NCS )=0.000 E(NOE )=33.904 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2146.149 E(kin)=6691.203 temperature=499.394 | | Etotal =-8837.352 grad(E)=34.912 E(BOND)=2114.075 E(ANGL)=1568.147 | | E(DIHE)=925.914 E(IMPR)=136.889 E(VDW )=610.905 E(ELEC)=-14235.938 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=37.692 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.440 E(kin)=36.903 temperature=2.754 | | Etotal =53.469 grad(E)=0.175 E(BOND)=39.801 E(ANGL)=22.969 | | E(DIHE)=8.357 E(IMPR)=4.668 E(VDW )=50.558 E(ELEC)=103.026 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=6.511 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1973.589 E(kin)=6702.251 temperature=500.219 | | Etotal =-8675.840 grad(E)=35.026 E(BOND)=2134.005 E(ANGL)=1587.555 | | E(DIHE)=982.246 E(IMPR)=144.273 E(VDW )=722.606 E(ELEC)=-14292.366 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=41.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=305.307 E(kin)=49.329 temperature=3.682 | | Etotal =306.075 grad(E)=0.559 E(BOND)=60.157 E(ANGL)=44.976 | | E(DIHE)=54.232 E(IMPR)=8.824 E(VDW )=115.532 E(ELEC)=163.033 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=7.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2042.003 E(kin)=6753.312 temperature=504.030 | | Etotal =-8795.315 grad(E)=34.796 E(BOND)=2128.002 E(ANGL)=1549.407 | | E(DIHE)=934.148 E(IMPR)=133.257 E(VDW )=616.652 E(ELEC)=-14196.581 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=31.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2024.498 E(kin)=6697.246 temperature=499.845 | | Etotal =-8721.744 grad(E)=35.133 E(BOND)=2125.565 E(ANGL)=1553.054 | | E(DIHE)=932.547 E(IMPR)=138.167 E(VDW )=544.356 E(ELEC)=-14058.053 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=36.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.761 E(kin)=35.153 temperature=2.624 | | Etotal =36.757 grad(E)=0.240 E(BOND)=34.874 E(ANGL)=33.000 | | E(DIHE)=11.268 E(IMPR)=9.310 E(VDW )=35.612 E(ELEC)=46.498 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=4.880 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1974.929 E(kin)=6702.119 temperature=500.209 | | Etotal =-8677.048 grad(E)=35.029 E(BOND)=2133.783 E(ANGL)=1586.647 | | E(DIHE)=980.938 E(IMPR)=144.112 E(VDW )=717.915 E(ELEC)=-14286.200 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=41.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=301.392 E(kin)=49.015 temperature=3.658 | | Etotal =302.169 grad(E)=0.553 E(BOND)=59.644 E(ANGL)=45.042 | | E(DIHE)=54.133 E(IMPR)=8.891 E(VDW )=117.660 E(ELEC)=165.360 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=7.772 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2193.518 E(kin)=6641.734 temperature=495.702 | | Etotal =-8835.252 grad(E)=34.678 E(BOND)=2114.836 E(ANGL)=1525.518 | | E(DIHE)=929.649 E(IMPR)=132.281 E(VDW )=542.943 E(ELEC)=-14134.112 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=47.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2128.690 E(kin)=6714.516 temperature=501.134 | | Etotal =-8843.206 grad(E)=35.010 E(BOND)=2126.504 E(ANGL)=1543.510 | | E(DIHE)=930.405 E(IMPR)=128.283 E(VDW )=598.023 E(ELEC)=-14213.697 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=39.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.779 E(kin)=42.010 temperature=3.135 | | Etotal =74.220 grad(E)=0.283 E(BOND)=40.483 E(ANGL)=34.889 | | E(DIHE)=4.186 E(IMPR)=6.301 E(VDW )=49.966 E(ELEC)=37.088 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=4.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1978.871 E(kin)=6702.437 temperature=500.233 | | Etotal =-8681.308 grad(E)=35.028 E(BOND)=2133.596 E(ANGL)=1585.541 | | E(DIHE)=979.642 E(IMPR)=143.706 E(VDW )=714.841 E(ELEC)=-14284.341 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=41.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=298.691 E(kin)=48.887 temperature=3.649 | | Etotal =299.660 grad(E)=0.548 E(BOND)=59.242 E(ANGL)=45.326 | | E(DIHE)=54.032 E(IMPR)=9.182 E(VDW )=117.950 E(ELEC)=163.736 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=7.715 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2249.215 E(kin)=6722.417 temperature=501.724 | | Etotal =-8971.633 grad(E)=34.583 E(BOND)=2133.762 E(ANGL)=1589.303 | | E(DIHE)=935.886 E(IMPR)=127.975 E(VDW )=699.808 E(ELEC)=-14499.443 | | E(HARM)=0.000 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=34.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2171.391 E(kin)=6708.269 temperature=500.668 | | Etotal =-8879.659 grad(E)=34.930 E(BOND)=2119.247 E(ANGL)=1564.520 | | E(DIHE)=935.679 E(IMPR)=127.404 E(VDW )=620.457 E(ELEC)=-14288.596 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=37.299 | | 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)=41.624 E(kin)=40.908 temperature=3.053 | | Etotal =61.626 grad(E)=0.255 E(BOND)=28.205 E(ANGL)=29.295 | | E(DIHE)=2.932 E(IMPR)=4.930 E(VDW )=72.499 E(ELEC)=123.654 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=7.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1983.684 E(kin)=6702.583 temperature=500.244 | | Etotal =-8686.267 grad(E)=35.026 E(BOND)=2133.238 E(ANGL)=1585.016 | | E(DIHE)=978.543 E(IMPR)=143.299 E(VDW )=712.481 E(ELEC)=-14284.447 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=41.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=296.535 E(kin)=48.712 temperature=3.636 | | Etotal =297.666 grad(E)=0.543 E(BOND)=58.709 E(ANGL)=45.115 | | E(DIHE)=53.794 E(IMPR)=9.449 E(VDW )=117.953 E(ELEC)=162.855 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=7.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4495 SELRPN: 0 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : -0.03175 0.01572 -0.02309 ang. mom. [amu A/ps] : 135177.99800 -92215.60648 59673.64042 kin. ener. [Kcal/mol] : 0.48034 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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 9268 exclusions, 2702 interactions(1-4) and 6566 GB exclusions NBONDS: found 480650 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)=-1525.119 E(kin)=6764.470 temperature=504.863 | | Etotal =-8289.589 grad(E)=34.185 E(BOND)=2104.357 E(ANGL)=1625.637 | | E(DIHE)=1559.810 E(IMPR)=179.165 E(VDW )=699.808 E(ELEC)=-14499.443 | | E(HARM)=0.000 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=34.165 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1554.995 E(kin)=6677.807 temperature=498.395 | | Etotal =-8232.802 grad(E)=34.355 E(BOND)=2153.904 E(ANGL)=1615.304 | | E(DIHE)=1482.073 E(IMPR)=158.685 E(VDW )=628.027 E(ELEC)=-14321.068 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=48.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1580.044 E(kin)=6700.845 temperature=500.114 | | Etotal =-8280.889 grad(E)=34.817 E(BOND)=2101.424 E(ANGL)=1615.652 | | E(DIHE)=1507.729 E(IMPR)=159.663 E(VDW )=673.963 E(ELEC)=-14386.371 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=41.974 | | 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)=33.533 E(kin)=65.899 temperature=4.918 | | Etotal =73.750 grad(E)=0.615 E(BOND)=35.670 E(ANGL)=55.478 | | E(DIHE)=12.977 E(IMPR)=9.146 E(VDW )=38.196 E(ELEC)=77.967 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=6.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1640.779 E(kin)=6792.695 temperature=506.969 | | Etotal =-8433.474 grad(E)=34.196 E(BOND)=2117.999 E(ANGL)=1571.439 | | E(DIHE)=1495.302 E(IMPR)=155.125 E(VDW )=625.082 E(ELEC)=-14438.340 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=36.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1580.181 E(kin)=6713.790 temperature=501.080 | | Etotal =-8293.971 grad(E)=34.819 E(BOND)=2099.540 E(ANGL)=1610.349 | | E(DIHE)=1488.962 E(IMPR)=154.213 E(VDW )=657.059 E(ELEC)=-14348.930 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=40.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.223 E(kin)=43.492 temperature=3.246 | | Etotal =55.401 grad(E)=0.423 E(BOND)=27.066 E(ANGL)=46.260 | | E(DIHE)=9.515 E(IMPR)=5.695 E(VDW )=18.981 E(ELEC)=46.511 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=7.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1580.112 E(kin)=6707.318 temperature=500.597 | | Etotal =-8287.430 grad(E)=34.818 E(BOND)=2100.482 E(ANGL)=1613.000 | | E(DIHE)=1498.346 E(IMPR)=156.938 E(VDW )=665.511 E(ELEC)=-14367.650 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=41.432 | | 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 100 steps ----------------------- | E(kin)+E(total)=30.992 E(kin)=56.205 temperature=4.195 | | Etotal =65.551 grad(E)=0.528 E(BOND)=31.675 E(ANGL)=51.146 | | E(DIHE)=14.749 E(IMPR)=8.091 E(VDW )=31.321 E(ELEC)=66.869 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=6.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1671.750 E(kin)=6620.294 temperature=494.102 | | Etotal =-8292.044 grad(E)=34.949 E(BOND)=2145.278 E(ANGL)=1569.354 | | E(DIHE)=1493.875 E(IMPR)=162.005 E(VDW )=661.380 E(ELEC)=-14384.813 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=55.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1725.009 E(kin)=6700.003 temperature=500.051 | | Etotal =-8425.012 grad(E)=34.644 E(BOND)=2078.162 E(ANGL)=1585.827 | | E(DIHE)=1481.085 E(IMPR)=156.139 E(VDW )=652.636 E(ELEC)=-14425.609 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=40.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.396 E(kin)=45.096 temperature=3.366 | | Etotal =48.415 grad(E)=0.284 E(BOND)=33.655 E(ANGL)=32.381 | | E(DIHE)=10.555 E(IMPR)=7.951 E(VDW )=24.117 E(ELEC)=38.133 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=5.803 | | 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)=-1628.411 E(kin)=6704.880 temperature=500.415 | | Etotal =-8333.291 grad(E)=34.760 E(BOND)=2093.042 E(ANGL)=1603.942 | | E(DIHE)=1492.592 E(IMPR)=156.671 E(VDW )=661.219 E(ELEC)=-14386.970 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=41.176 | | 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 150 steps ----------------------- | E(kin)+E(total)=74.539 E(kin)=52.875 temperature=3.946 | | Etotal =88.613 grad(E)=0.468 E(BOND)=34.017 E(ANGL)=47.513 | | E(DIHE)=15.759 E(IMPR)=8.053 E(VDW )=29.744 E(ELEC)=64.902 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=6.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1544.306 E(kin)=6694.548 temperature=499.644 | | Etotal =-8238.854 grad(E)=34.706 E(BOND)=2077.207 E(ANGL)=1580.126 | | E(DIHE)=1509.713 E(IMPR)=151.582 E(VDW )=668.149 E(ELEC)=-14263.393 | | E(HARM)=0.000 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=36.647 | | 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)=-1601.798 E(kin)=6685.260 temperature=498.951 | | Etotal =-8287.057 grad(E)=34.811 E(BOND)=2089.137 E(ANGL)=1603.727 | | E(DIHE)=1491.136 E(IMPR)=165.365 E(VDW )=670.669 E(ELEC)=-14348.392 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=37.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.689 E(kin)=40.300 temperature=3.008 | | Etotal =56.110 grad(E)=0.223 E(BOND)=30.793 E(ANGL)=30.601 | | E(DIHE)=6.527 E(IMPR)=6.872 E(VDW )=12.056 E(ELEC)=51.674 | | E(HARM)=0.000 E(CDIH)=1.760 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1621.758 E(kin)=6699.975 temperature=500.049 | | Etotal =-8321.732 grad(E)=34.773 E(BOND)=2092.066 E(ANGL)=1603.889 | | E(DIHE)=1492.228 E(IMPR)=158.845 E(VDW )=663.582 E(ELEC)=-14377.325 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=40.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=68.960 E(kin)=50.745 temperature=3.787 | | Etotal =84.126 grad(E)=0.421 E(BOND)=33.283 E(ANGL)=43.901 | | E(DIHE)=14.047 E(IMPR)=8.638 E(VDW )=26.770 E(ELEC)=64.076 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=6.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : 0.03382 -0.03355 0.00324 ang. mom. [amu A/ps] : -42180.82171-243129.56555 -12107.97412 kin. ener. [Kcal/mol] : 0.61221 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-1734.193 E(kin)=6434.999 temperature=480.273 | | Etotal =-8169.192 grad(E)=34.381 E(BOND)=2051.517 E(ANGL)=1614.846 | | E(DIHE)=1509.713 E(IMPR)=212.215 E(VDW )=668.149 E(ELEC)=-14263.393 | | E(HARM)=0.000 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=36.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2207.458 E(kin)=6367.425 temperature=475.229 | | Etotal =-8574.883 grad(E)=33.557 E(BOND)=2066.035 E(ANGL)=1471.985 | | E(DIHE)=1496.393 E(IMPR)=194.179 E(VDW )=600.779 E(ELEC)=-14456.330 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=49.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2034.272 E(kin)=6420.425 temperature=479.185 | | Etotal =-8454.696 grad(E)=34.121 E(BOND)=2006.778 E(ANGL)=1547.249 | | E(DIHE)=1494.291 E(IMPR)=185.113 E(VDW )=641.475 E(ELEC)=-14370.355 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=36.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.636 E(kin)=56.688 temperature=4.231 | | Etotal =134.422 grad(E)=0.389 E(BOND)=50.761 E(ANGL)=31.621 | | E(DIHE)=12.225 E(IMPR)=12.219 E(VDW )=30.009 E(ELEC)=71.215 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=4.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2259.704 E(kin)=6284.350 temperature=469.029 | | Etotal =-8544.053 grad(E)=33.704 E(BOND)=2085.292 E(ANGL)=1494.974 | | E(DIHE)=1493.598 E(IMPR)=189.288 E(VDW )=701.563 E(ELEC)=-14554.788 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=44.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2223.941 E(kin)=6369.108 temperature=475.355 | | Etotal =-8593.048 grad(E)=33.887 E(BOND)=1985.042 E(ANGL)=1523.976 | | E(DIHE)=1490.585 E(IMPR)=182.077 E(VDW )=659.725 E(ELEC)=-14479.279 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=40.510 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.824 E(kin)=44.228 temperature=3.301 | | Etotal =50.749 grad(E)=0.257 E(BOND)=41.487 E(ANGL)=27.968 | | E(DIHE)=6.200 E(IMPR)=6.335 E(VDW )=21.551 E(ELEC)=37.014 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=6.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2129.106 E(kin)=6394.766 temperature=477.270 | | Etotal =-8523.872 grad(E)=34.004 E(BOND)=1995.910 E(ANGL)=1535.612 | | E(DIHE)=1492.438 E(IMPR)=183.595 E(VDW )=650.600 E(ELEC)=-14424.817 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=38.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.319 E(kin)=56.949 temperature=4.250 | | Etotal =122.913 grad(E)=0.349 E(BOND)=47.614 E(ANGL)=32.038 | | E(DIHE)=9.868 E(IMPR)=9.850 E(VDW )=27.672 E(ELEC)=78.657 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=6.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2160.114 E(kin)=6334.449 temperature=472.768 | | Etotal =-8494.563 grad(E)=33.654 E(BOND)=2037.945 E(ANGL)=1494.893 | | E(DIHE)=1479.958 E(IMPR)=174.236 E(VDW )=689.272 E(ELEC)=-14416.619 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=42.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2201.790 E(kin)=6352.402 temperature=474.108 | | Etotal =-8554.192 grad(E)=33.929 E(BOND)=1990.001 E(ANGL)=1499.956 | | E(DIHE)=1483.922 E(IMPR)=175.565 E(VDW )=651.246 E(ELEC)=-14403.868 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=45.707 | | 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)=14.281 E(kin)=45.986 temperature=3.432 | | Etotal =48.692 grad(E)=0.321 E(BOND)=45.758 E(ANGL)=32.757 | | E(DIHE)=5.119 E(IMPR)=7.964 E(VDW )=34.611 E(ELEC)=56.250 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=7.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2153.334 E(kin)=6380.645 temperature=476.216 | | Etotal =-8533.979 grad(E)=33.979 E(BOND)=1993.940 E(ANGL)=1523.727 | | E(DIHE)=1489.599 E(IMPR)=180.918 E(VDW )=650.815 E(ELEC)=-14417.834 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=41.003 | | 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 150 steps ----------------------- | E(kin)+E(total)=123.775 E(kin)=57.148 temperature=4.265 | | Etotal =105.197 grad(E)=0.342 E(BOND)=47.086 E(ANGL)=36.394 | | E(DIHE)=9.475 E(IMPR)=10.008 E(VDW )=30.165 E(ELEC)=72.642 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=7.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2205.137 E(kin)=6351.819 temperature=474.065 | | Etotal =-8556.956 grad(E)=33.939 E(BOND)=2056.224 E(ANGL)=1494.638 | | E(DIHE)=1513.218 E(IMPR)=190.063 E(VDW )=740.497 E(ELEC)=-14593.489 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=36.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2172.199 E(kin)=6371.895 temperature=475.563 | | Etotal =-8544.095 grad(E)=33.957 E(BOND)=1990.131 E(ANGL)=1510.918 | | E(DIHE)=1500.382 E(IMPR)=174.172 E(VDW )=700.348 E(ELEC)=-14466.030 | | E(HARM)=0.000 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=43.006 | | 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)=29.052 E(kin)=29.375 temperature=2.192 | | Etotal =40.097 grad(E)=0.242 E(BOND)=41.582 E(ANGL)=22.884 | | E(DIHE)=6.363 E(IMPR)=13.562 E(VDW )=34.125 E(ELEC)=78.056 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=5.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2158.050 E(kin)=6378.457 temperature=476.053 | | Etotal =-8536.508 grad(E)=33.973 E(BOND)=1992.988 E(ANGL)=1520.525 | | E(DIHE)=1492.295 E(IMPR)=179.232 E(VDW )=663.199 E(ELEC)=-14429.883 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=41.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.480 E(kin)=51.764 temperature=3.863 | | Etotal =93.386 grad(E)=0.320 E(BOND)=45.802 E(ANGL)=33.986 | | E(DIHE)=9.962 E(IMPR)=11.386 E(VDW )=37.863 E(ELEC)=76.918 | | E(HARM)=0.000 E(CDIH)=2.297 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : 0.07083 -0.04779 -0.00408 ang. mom. [amu A/ps] :-120948.53173-273079.25282 232950.05556 kin. ener. [Kcal/mol] : 1.96512 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-2565.425 E(kin)=5908.535 temperature=440.980 | | Etotal =-8473.960 grad(E)=33.641 E(BOND)=2029.127 E(ANGL)=1528.706 | | E(DIHE)=1513.218 E(IMPR)=266.089 E(VDW )=740.497 E(ELEC)=-14593.489 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=36.161 | | 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 480491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2800.245 E(kin)=6080.691 temperature=453.829 | | Etotal =-8880.936 grad(E)=32.325 E(BOND)=1953.924 E(ANGL)=1410.319 | | E(DIHE)=1478.261 E(IMPR)=214.467 E(VDW )=652.243 E(ELEC)=-14635.523 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=41.225 | | 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)=-2679.603 E(kin)=6060.862 temperature=452.349 | | Etotal =-8740.465 grad(E)=33.005 E(BOND)=1942.300 E(ANGL)=1451.614 | | E(DIHE)=1507.041 E(IMPR)=222.160 E(VDW )=669.243 E(ELEC)=-14576.189 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=39.278 | | 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)=85.333 E(kin)=53.191 temperature=3.970 | | Etotal =99.152 grad(E)=0.537 E(BOND)=54.043 E(ANGL)=33.557 | | E(DIHE)=11.186 E(IMPR)=15.870 E(VDW )=51.547 E(ELEC)=40.437 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=5.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2906.512 E(kin)=6035.400 temperature=450.449 | | Etotal =-8941.912 grad(E)=32.506 E(BOND)=1967.860 E(ANGL)=1434.928 | | E(DIHE)=1487.393 E(IMPR)=209.379 E(VDW )=661.921 E(ELEC)=-14761.280 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=53.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2856.046 E(kin)=6041.752 temperature=450.923 | | Etotal =-8897.798 grad(E)=32.757 E(BOND)=1921.100 E(ANGL)=1436.895 | | E(DIHE)=1485.975 E(IMPR)=202.550 E(VDW )=664.405 E(ELEC)=-14659.400 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=45.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.934 E(kin)=31.780 temperature=2.372 | | Etotal =56.099 grad(E)=0.282 E(BOND)=38.498 E(ANGL)=33.897 | | E(DIHE)=6.189 E(IMPR)=7.025 E(VDW )=15.417 E(ELEC)=44.378 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=6.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2767.825 E(kin)=6051.307 temperature=451.636 | | Etotal =-8819.132 grad(E)=32.881 E(BOND)=1931.700 E(ANGL)=1444.254 | | E(DIHE)=1496.508 E(IMPR)=212.355 E(VDW )=666.824 E(ELEC)=-14617.794 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=42.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.128 E(kin)=44.843 temperature=3.347 | | Etotal =112.594 grad(E)=0.447 E(BOND)=48.101 E(ANGL)=34.521 | | E(DIHE)=13.880 E(IMPR)=15.708 E(VDW )=38.121 E(ELEC)=59.442 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=6.522 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3061.229 E(kin)=6068.906 temperature=452.950 | | Etotal =-9130.134 grad(E)=32.074 E(BOND)=1926.423 E(ANGL)=1432.507 | | E(DIHE)=1490.821 E(IMPR)=191.664 E(VDW )=755.511 E(ELEC)=-14975.349 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=46.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3022.139 E(kin)=6048.519 temperature=451.428 | | Etotal =-9070.658 grad(E)=32.553 E(BOND)=1903.177 E(ANGL)=1425.572 | | E(DIHE)=1485.200 E(IMPR)=190.200 E(VDW )=715.355 E(ELEC)=-14843.845 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=49.143 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.093 E(kin)=38.693 temperature=2.888 | | Etotal =46.341 grad(E)=0.195 E(BOND)=36.828 E(ANGL)=28.285 | | E(DIHE)=9.211 E(IMPR)=10.739 E(VDW )=38.217 E(ELEC)=71.817 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=7.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2852.596 E(kin)=6050.378 temperature=451.567 | | Etotal =-8902.974 grad(E)=32.772 E(BOND)=1922.192 E(ANGL)=1438.027 | | E(DIHE)=1492.739 E(IMPR)=204.970 E(VDW )=683.001 E(ELEC)=-14693.144 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=44.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.702 E(kin)=42.912 temperature=3.203 | | Etotal =152.402 grad(E)=0.412 E(BOND)=46.641 E(ANGL)=33.745 | | E(DIHE)=13.606 E(IMPR)=17.664 E(VDW )=44.487 E(ELEC)=124.218 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=7.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3036.824 E(kin)=6030.671 temperature=450.096 | | Etotal =-9067.496 grad(E)=32.595 E(BOND)=1914.874 E(ANGL)=1395.252 | | E(DIHE)=1497.072 E(IMPR)=198.459 E(VDW )=745.359 E(ELEC)=-14861.489 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=38.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3073.185 E(kin)=6026.334 temperature=449.772 | | Etotal =-9099.519 grad(E)=32.486 E(BOND)=1892.132 E(ANGL)=1397.439 | | E(DIHE)=1493.532 E(IMPR)=190.750 E(VDW )=702.614 E(ELEC)=-14820.705 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=41.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.198 E(kin)=31.776 temperature=2.372 | | Etotal =36.506 grad(E)=0.199 E(BOND)=44.571 E(ANGL)=28.010 | | E(DIHE)=7.059 E(IMPR)=7.428 E(VDW )=28.930 E(ELEC)=43.733 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=5.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2907.743 E(kin)=6044.367 temperature=451.118 | | Etotal =-8952.110 grad(E)=32.700 E(BOND)=1914.677 E(ANGL)=1427.880 | | E(DIHE)=1492.937 E(IMPR)=201.415 E(VDW )=687.904 E(ELEC)=-14725.034 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=43.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.088 E(kin)=41.736 temperature=3.115 | | Etotal =158.102 grad(E)=0.390 E(BOND)=47.933 E(ANGL)=36.865 | | E(DIHE)=12.306 E(IMPR)=16.903 E(VDW )=42.020 E(ELEC)=122.889 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=7.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : 0.00742 0.00312 0.06701 ang. mom. [amu A/ps] : 169093.10097 16246.96560 16926.97506 kin. ener. [Kcal/mol] : 1.22359 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3226.710 E(kin)=5755.368 temperature=429.549 | | Etotal =-8982.078 grad(E)=32.333 E(BOND)=1889.484 E(ANGL)=1426.676 | | E(DIHE)=1497.072 E(IMPR)=277.842 E(VDW )=745.359 E(ELEC)=-14861.489 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=38.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3677.576 E(kin)=5759.537 temperature=429.860 | | Etotal =-9437.113 grad(E)=31.336 E(BOND)=1792.272 E(ANGL)=1334.514 | | E(DIHE)=1479.614 E(IMPR)=217.123 E(VDW )=708.256 E(ELEC)=-15010.059 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=39.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3538.576 E(kin)=5749.625 temperature=429.120 | | Etotal =-9288.202 grad(E)=31.860 E(BOND)=1809.303 E(ANGL)=1375.710 | | E(DIHE)=1492.926 E(IMPR)=223.815 E(VDW )=712.842 E(ELEC)=-14946.316 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=40.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.926 E(kin)=56.757 temperature=4.236 | | Etotal =105.837 grad(E)=0.442 E(BOND)=37.027 E(ANGL)=45.135 | | E(DIHE)=5.912 E(IMPR)=14.623 E(VDW )=36.367 E(ELEC)=53.860 | | E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=4.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3786.721 E(kin)=5710.973 temperature=426.235 | | Etotal =-9497.694 grad(E)=31.194 E(BOND)=1710.660 E(ANGL)=1334.359 | | E(DIHE)=1477.333 E(IMPR)=216.603 E(VDW )=728.017 E(ELEC)=-15011.706 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=45.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3739.672 E(kin)=5706.111 temperature=425.873 | | Etotal =-9445.783 grad(E)=31.594 E(BOND)=1789.081 E(ANGL)=1358.374 | | E(DIHE)=1481.557 E(IMPR)=201.459 E(VDW )=696.171 E(ELEC)=-15021.368 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=45.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.448 E(kin)=38.370 temperature=2.864 | | Etotal =48.686 grad(E)=0.293 E(BOND)=32.940 E(ANGL)=27.439 | | E(DIHE)=5.598 E(IMPR)=7.388 E(VDW )=15.801 E(ELEC)=33.201 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=6.723 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3639.124 E(kin)=5727.868 temperature=427.496 | | Etotal =-9366.992 grad(E)=31.727 E(BOND)=1799.192 E(ANGL)=1367.042 | | E(DIHE)=1487.241 E(IMPR)=212.637 E(VDW )=704.507 E(ELEC)=-14983.842 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=42.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.379 E(kin)=53.105 temperature=3.963 | | Etotal =113.990 grad(E)=0.398 E(BOND)=36.473 E(ANGL)=38.343 | | E(DIHE)=8.091 E(IMPR)=16.098 E(VDW )=29.251 E(ELEC)=58.394 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=6.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3843.600 E(kin)=5706.630 temperature=425.911 | | Etotal =-9550.230 grad(E)=31.477 E(BOND)=1790.678 E(ANGL)=1323.968 | | E(DIHE)=1490.326 E(IMPR)=212.681 E(VDW )=822.522 E(ELEC)=-15236.053 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=41.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3805.473 E(kin)=5702.863 temperature=425.630 | | Etotal =-9508.336 grad(E)=31.490 E(BOND)=1781.085 E(ANGL)=1334.428 | | E(DIHE)=1478.043 E(IMPR)=202.414 E(VDW )=820.017 E(ELEC)=-15173.734 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=46.011 | | 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)=26.611 E(kin)=30.853 temperature=2.303 | | Etotal =40.665 grad(E)=0.196 E(BOND)=30.449 E(ANGL)=22.009 | | E(DIHE)=8.672 E(IMPR)=10.677 E(VDW )=44.498 E(ELEC)=67.931 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=6.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3694.574 E(kin)=5719.533 temperature=426.874 | | Etotal =-9414.107 grad(E)=31.648 E(BOND)=1793.156 E(ANGL)=1356.171 | | E(DIHE)=1484.175 E(IMPR)=209.229 E(VDW )=743.010 E(ELEC)=-15047.139 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=43.935 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.724 E(kin)=48.336 temperature=3.608 | | Etotal =116.847 grad(E)=0.362 E(BOND)=35.620 E(ANGL)=37.121 | | E(DIHE)=9.355 E(IMPR)=15.297 E(VDW )=64.772 E(ELEC)=108.740 | | E(HARM)=0.000 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=6.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3947.180 E(kin)=5676.160 temperature=423.637 | | Etotal =-9623.340 grad(E)=31.362 E(BOND)=1752.077 E(ANGL)=1322.562 | | E(DIHE)=1486.963 E(IMPR)=203.510 E(VDW )=738.622 E(ELEC)=-15186.331 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=55.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3882.325 E(kin)=5706.050 temperature=425.868 | | Etotal =-9588.376 grad(E)=31.366 E(BOND)=1777.817 E(ANGL)=1321.359 | | E(DIHE)=1490.631 E(IMPR)=200.389 E(VDW )=779.410 E(ELEC)=-15208.024 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=46.398 | | 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)=42.833 E(kin)=44.602 temperature=3.329 | | Etotal =60.144 grad(E)=0.174 E(BOND)=32.803 E(ANGL)=25.030 | | E(DIHE)=6.625 E(IMPR)=5.759 E(VDW )=41.721 E(ELEC)=46.898 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=4.742 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3741.512 E(kin)=5716.162 temperature=426.623 | | Etotal =-9457.674 grad(E)=31.578 E(BOND)=1789.321 E(ANGL)=1347.468 | | E(DIHE)=1485.789 E(IMPR)=207.019 E(VDW )=752.110 E(ELEC)=-15087.361 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=44.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.344 E(kin)=47.788 temperature=3.567 | | Etotal =129.764 grad(E)=0.347 E(BOND)=35.563 E(ANGL)=37.647 | | E(DIHE)=9.188 E(IMPR)=14.087 E(VDW )=61.888 E(ELEC)=119.463 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=6.254 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : 0.06064 -0.02748 -0.04021 ang. mom. [amu A/ps] : -60585.47213 282250.41765-162743.49866 kin. ener. [Kcal/mol] : 1.62486 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-4160.289 E(kin)=5373.115 temperature=401.020 | | Etotal =-9533.404 grad(E)=31.171 E(BOND)=1728.311 E(ANGL)=1354.860 | | E(DIHE)=1486.963 E(IMPR)=284.914 E(VDW )=738.622 E(ELEC)=-15186.331 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=55.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4456.380 E(kin)=5353.854 temperature=399.582 | | Etotal =-9810.234 grad(E)=30.977 E(BOND)=1723.582 E(ANGL)=1259.989 | | E(DIHE)=1484.710 E(IMPR)=224.628 E(VDW )=873.841 E(ELEC)=-15420.925 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=40.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4357.733 E(kin)=5396.440 temperature=402.760 | | Etotal =-9754.173 grad(E)=30.746 E(BOND)=1735.054 E(ANGL)=1280.404 | | E(DIHE)=1483.886 E(IMPR)=242.241 E(VDW )=826.175 E(ELEC)=-15370.599 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=45.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.262 E(kin)=38.377 temperature=2.864 | | Etotal =80.811 grad(E)=0.322 E(BOND)=37.531 E(ANGL)=33.584 | | E(DIHE)=3.348 E(IMPR)=17.823 E(VDW )=69.130 E(ELEC)=98.815 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=5.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4633.701 E(kin)=5418.857 temperature=404.434 | | Etotal =-10052.558 grad(E)=30.353 E(BOND)=1674.290 E(ANGL)=1204.522 | | E(DIHE)=1476.490 E(IMPR)=212.033 E(VDW )=939.751 E(ELEC)=-15614.903 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=53.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4539.747 E(kin)=5382.250 temperature=401.701 | | Etotal =-9921.997 grad(E)=30.535 E(BOND)=1727.699 E(ANGL)=1254.501 | | E(DIHE)=1487.954 E(IMPR)=216.222 E(VDW )=933.116 E(ELEC)=-15590.015 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=45.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.621 E(kin)=34.251 temperature=2.556 | | Etotal =73.010 grad(E)=0.290 E(BOND)=25.899 E(ANGL)=29.554 | | E(DIHE)=9.089 E(IMPR)=10.472 E(VDW )=36.177 E(ELEC)=84.295 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=5.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4448.740 E(kin)=5389.345 temperature=402.231 | | Etotal =-9838.085 grad(E)=30.641 E(BOND)=1731.377 E(ANGL)=1267.453 | | E(DIHE)=1485.920 E(IMPR)=229.231 E(VDW )=879.646 E(ELEC)=-15480.307 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=45.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.675 E(kin)=37.058 temperature=2.766 | | Etotal =113.893 grad(E)=0.324 E(BOND)=32.453 E(ANGL)=34.182 | | E(DIHE)=7.145 E(IMPR)=19.568 E(VDW )=76.831 E(ELEC)=143.077 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=5.642 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 490852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4672.434 E(kin)=5392.119 temperature=402.438 | | Etotal =-10064.553 grad(E)=30.156 E(BOND)=1706.957 E(ANGL)=1200.901 | | E(DIHE)=1481.319 E(IMPR)=206.940 E(VDW )=872.201 E(ELEC)=-15579.886 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=44.163 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4617.867 E(kin)=5362.834 temperature=400.252 | | Etotal =-9980.701 grad(E)=30.469 E(BOND)=1724.268 E(ANGL)=1262.163 | | E(DIHE)=1481.059 E(IMPR)=204.822 E(VDW )=942.204 E(ELEC)=-15647.776 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=49.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.404 E(kin)=33.995 temperature=2.537 | | Etotal =43.809 grad(E)=0.241 E(BOND)=26.986 E(ANGL)=22.977 | | E(DIHE)=4.727 E(IMPR)=9.497 E(VDW )=30.438 E(ELEC)=37.590 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=6.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4505.115 E(kin)=5380.508 temperature=401.571 | | Etotal =-9885.623 grad(E)=30.584 E(BOND)=1729.007 E(ANGL)=1265.689 | | E(DIHE)=1484.300 E(IMPR)=221.095 E(VDW )=900.499 E(ELEC)=-15536.130 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=46.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.592 E(kin)=38.170 temperature=2.849 | | Etotal =117.505 grad(E)=0.310 E(BOND)=30.921 E(ANGL)=31.002 | | E(DIHE)=6.836 E(IMPR)=20.439 E(VDW )=71.511 E(ELEC)=142.656 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=6.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4658.856 E(kin)=5376.974 temperature=401.308 | | Etotal =-10035.830 grad(E)=30.362 E(BOND)=1752.752 E(ANGL)=1252.599 | | E(DIHE)=1483.138 E(IMPR)=199.624 E(VDW )=890.628 E(ELEC)=-15662.309 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=44.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4666.072 E(kin)=5358.110 temperature=399.900 | | Etotal =-10024.182 grad(E)=30.406 E(BOND)=1717.703 E(ANGL)=1252.608 | | E(DIHE)=1486.821 E(IMPR)=210.663 E(VDW )=887.129 E(ELEC)=-15625.648 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=43.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.638 E(kin)=35.422 temperature=2.644 | | Etotal =37.887 grad(E)=0.295 E(BOND)=31.059 E(ANGL)=28.947 | | E(DIHE)=4.678 E(IMPR)=5.717 E(VDW )=32.096 E(ELEC)=34.311 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=3.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4545.354 E(kin)=5374.908 temperature=401.153 | | Etotal =-9920.263 grad(E)=30.539 E(BOND)=1726.181 E(ANGL)=1262.419 | | E(DIHE)=1484.930 E(IMPR)=218.487 E(VDW )=897.156 E(ELEC)=-15558.509 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=45.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.940 E(kin)=38.736 temperature=2.891 | | Etotal =119.641 grad(E)=0.316 E(BOND)=31.340 E(ANGL)=31.023 | | E(DIHE)=6.459 E(IMPR)=18.490 E(VDW )=64.237 E(ELEC)=130.614 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=5.892 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : -0.02021 0.02030 -0.01612 ang. mom. [amu A/ps] : -31668.25836 153424.97806 -78897.11490 kin. ener. [Kcal/mol] : 0.29013 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-4936.560 E(kin)=5011.386 temperature=374.022 | | Etotal =-9947.947 grad(E)=30.250 E(BOND)=1730.965 E(ANGL)=1282.420 | | E(DIHE)=1483.138 E(IMPR)=279.474 E(VDW )=890.628 E(ELEC)=-15662.309 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=44.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5202.605 E(kin)=4979.423 temperature=371.637 | | Etotal =-10182.028 grad(E)=30.298 E(BOND)=1714.152 E(ANGL)=1219.600 | | E(DIHE)=1485.102 E(IMPR)=224.900 E(VDW )=832.628 E(ELEC)=-15710.215 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=49.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5112.964 E(kin)=5057.005 temperature=377.427 | | Etotal =-10169.969 grad(E)=29.794 E(BOND)=1672.337 E(ANGL)=1215.559 | | E(DIHE)=1486.082 E(IMPR)=246.681 E(VDW )=833.123 E(ELEC)=-15671.627 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=44.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.055 E(kin)=44.872 temperature=3.349 | | Etotal =78.309 grad(E)=0.428 E(BOND)=29.346 E(ANGL)=35.220 | | E(DIHE)=6.169 E(IMPR)=12.012 E(VDW )=33.787 E(ELEC)=20.145 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=6.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5336.769 E(kin)=5013.265 temperature=374.162 | | Etotal =-10350.034 grad(E)=29.692 E(BOND)=1629.159 E(ANGL)=1190.240 | | E(DIHE)=1473.431 E(IMPR)=243.598 E(VDW )=873.263 E(ELEC)=-15802.166 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=41.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5273.681 E(kin)=5042.164 temperature=376.319 | | Etotal =-10315.844 grad(E)=29.544 E(BOND)=1646.452 E(ANGL)=1210.119 | | E(DIHE)=1481.993 E(IMPR)=225.711 E(VDW )=848.599 E(ELEC)=-15778.972 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=47.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.906 E(kin)=38.512 temperature=2.874 | | Etotal =62.215 grad(E)=0.469 E(BOND)=29.938 E(ANGL)=29.746 | | E(DIHE)=3.329 E(IMPR)=8.883 E(VDW )=7.978 E(ELEC)=53.609 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=3.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5193.323 E(kin)=5049.584 temperature=376.873 | | Etotal =-10242.907 grad(E)=29.669 E(BOND)=1659.394 E(ANGL)=1212.839 | | E(DIHE)=1484.037 E(IMPR)=236.196 E(VDW )=840.861 E(ELEC)=-15725.299 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=45.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.565 E(kin)=42.466 temperature=3.169 | | Etotal =101.595 grad(E)=0.466 E(BOND)=32.346 E(ANGL)=32.711 | | E(DIHE)=5.362 E(IMPR)=14.884 E(VDW )=25.738 E(ELEC)=67.236 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=5.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5406.912 E(kin)=5087.407 temperature=379.696 | | Etotal =-10494.319 grad(E)=29.092 E(BOND)=1591.973 E(ANGL)=1178.586 | | E(DIHE)=1481.964 E(IMPR)=243.281 E(VDW )=842.269 E(ELEC)=-15885.121 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=47.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5373.434 E(kin)=5033.760 temperature=375.692 | | Etotal =-10407.195 grad(E)=29.416 E(BOND)=1648.621 E(ANGL)=1191.684 | | E(DIHE)=1482.589 E(IMPR)=228.010 E(VDW )=888.374 E(ELEC)=-15895.106 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=46.090 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.031 E(kin)=36.129 temperature=2.697 | | Etotal =46.513 grad(E)=0.365 E(BOND)=23.889 E(ANGL)=25.404 | | E(DIHE)=7.297 E(IMPR)=18.879 E(VDW )=16.872 E(ELEC)=29.280 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=10.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5253.360 E(kin)=5044.310 temperature=376.479 | | Etotal =-10297.669 grad(E)=29.585 E(BOND)=1655.803 E(ANGL)=1205.787 | | E(DIHE)=1483.555 E(IMPR)=233.467 E(VDW )=856.699 E(ELEC)=-15781.902 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=45.787 | | 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)=122.644 E(kin)=41.146 temperature=3.071 | | Etotal =116.619 grad(E)=0.451 E(BOND)=30.225 E(ANGL)=32.061 | | E(DIHE)=6.114 E(IMPR)=16.775 E(VDW )=32.221 E(ELEC)=98.525 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=7.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5481.211 E(kin)=5070.416 temperature=378.428 | | Etotal =-10551.627 grad(E)=29.049 E(BOND)=1630.008 E(ANGL)=1170.127 | | E(DIHE)=1488.108 E(IMPR)=221.750 E(VDW )=894.023 E(ELEC)=-16015.247 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=55.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5449.707 E(kin)=5033.703 temperature=375.688 | | Etotal =-10483.410 grad(E)=29.337 E(BOND)=1645.517 E(ANGL)=1175.884 | | E(DIHE)=1486.186 E(IMPR)=227.018 E(VDW )=890.829 E(ELEC)=-15961.435 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=48.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.043 E(kin)=35.035 temperature=2.615 | | Etotal =38.923 grad(E)=0.223 E(BOND)=24.522 E(ANGL)=19.384 | | E(DIHE)=7.596 E(IMPR)=11.616 E(VDW )=53.427 E(ELEC)=48.189 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=4.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5302.447 E(kin)=5041.658 temperature=376.281 | | Etotal =-10344.105 grad(E)=29.523 E(BOND)=1653.232 E(ANGL)=1198.311 | | E(DIHE)=1484.213 E(IMPR)=231.855 E(VDW )=865.231 E(ELEC)=-15826.785 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=46.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.496 E(kin)=39.971 temperature=2.983 | | Etotal =130.566 grad(E)=0.420 E(BOND)=29.246 E(ANGL)=32.133 | | E(DIHE)=6.615 E(IMPR)=15.892 E(VDW )=41.360 E(ELEC)=117.917 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=6.987 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : -0.03648 0.07052 0.01413 ang. mom. [amu A/ps] : 139475.37196 172729.68023-225905.54935 kin. ener. [Kcal/mol] : 1.74651 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-5761.876 E(kin)=4691.334 temperature=350.135 | | Etotal =-10453.209 grad(E)=29.010 E(BOND)=1609.653 E(ANGL)=1200.200 | | E(DIHE)=1488.108 E(IMPR)=310.450 E(VDW )=894.023 E(ELEC)=-16015.247 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=55.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6109.236 E(kin)=4732.677 temperature=353.221 | | Etotal =-10841.912 grad(E)=28.090 E(BOND)=1558.960 E(ANGL)=1109.175 | | E(DIHE)=1507.125 E(IMPR)=233.574 E(VDW )=899.061 E(ELEC)=-16201.585 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=50.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5944.937 E(kin)=4732.097 temperature=353.178 | | Etotal =-10677.034 grad(E)=28.741 E(BOND)=1594.577 E(ANGL)=1148.909 | | E(DIHE)=1499.114 E(IMPR)=248.954 E(VDW )=880.229 E(ELEC)=-16100.230 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=48.100 | | 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 50 steps ----------------------- | E(kin)+E(total)=101.131 E(kin)=31.911 temperature=2.382 | | Etotal =98.633 grad(E)=0.258 E(BOND)=30.415 E(ANGL)=31.768 | | E(DIHE)=5.566 E(IMPR)=18.417 E(VDW )=28.111 E(ELEC)=45.059 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=4.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6270.529 E(kin)=4712.836 temperature=351.740 | | Etotal =-10983.365 grad(E)=28.295 E(BOND)=1598.443 E(ANGL)=1132.700 | | E(DIHE)=1486.278 E(IMPR)=213.941 E(VDW )=948.876 E(ELEC)=-16413.612 | | E(HARM)=0.000 E(CDIH)=0.284 E(NCS )=0.000 E(NOE )=49.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6174.546 E(kin)=4709.644 temperature=351.502 | | Etotal =-10884.190 grad(E)=28.464 E(BOND)=1573.502 E(ANGL)=1136.347 | | E(DIHE)=1492.234 E(IMPR)=227.623 E(VDW )=929.767 E(ELEC)=-16297.949 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=52.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.986 E(kin)=35.349 temperature=2.638 | | Etotal =77.101 grad(E)=0.379 E(BOND)=23.102 E(ANGL)=30.001 | | E(DIHE)=5.669 E(IMPR)=10.725 E(VDW )=27.497 E(ELEC)=51.677 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=3.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6059.741 E(kin)=4720.871 temperature=352.340 | | Etotal =-10780.612 grad(E)=28.602 E(BOND)=1584.040 E(ANGL)=1142.628 | | E(DIHE)=1495.674 E(IMPR)=238.289 E(VDW )=904.998 E(ELEC)=-16199.089 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=50.216 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.847 E(kin)=35.496 temperature=2.649 | | Etotal =136.253 grad(E)=0.353 E(BOND)=28.990 E(ANGL)=31.529 | | E(DIHE)=6.587 E(IMPR)=18.463 E(VDW )=37.238 E(ELEC)=110.108 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=4.333 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 498902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6315.043 E(kin)=4650.024 temperature=347.052 | | Etotal =-10965.067 grad(E)=28.684 E(BOND)=1580.313 E(ANGL)=1149.918 | | E(DIHE)=1474.209 E(IMPR)=224.979 E(VDW )=972.877 E(ELEC)=-16418.041 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=46.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6305.417 E(kin)=4694.652 temperature=350.383 | | Etotal =-11000.070 grad(E)=28.302 E(BOND)=1560.978 E(ANGL)=1127.236 | | E(DIHE)=1484.769 E(IMPR)=229.533 E(VDW )=970.170 E(ELEC)=-16421.530 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=46.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.292 E(kin)=36.692 temperature=2.739 | | Etotal =39.259 grad(E)=0.451 E(BOND)=23.358 E(ANGL)=31.441 | | E(DIHE)=5.119 E(IMPR)=9.340 E(VDW )=10.732 E(ELEC)=17.039 | | E(HARM)=0.000 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=3.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6141.633 E(kin)=4712.131 temperature=351.687 | | Etotal =-10853.765 grad(E)=28.502 E(BOND)=1576.352 E(ANGL)=1137.497 | | E(DIHE)=1492.039 E(IMPR)=235.370 E(VDW )=926.722 E(ELEC)=-16273.236 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=48.866 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.603 E(kin)=37.967 temperature=2.834 | | Etotal =153.600 grad(E)=0.413 E(BOND)=29.332 E(ANGL)=32.325 | | E(DIHE)=8.005 E(IMPR)=16.534 E(VDW )=43.666 E(ELEC)=138.473 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=4.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6348.519 E(kin)=4639.939 temperature=346.299 | | Etotal =-10988.458 grad(E)=28.651 E(BOND)=1571.999 E(ANGL)=1148.293 | | E(DIHE)=1497.203 E(IMPR)=217.958 E(VDW )=997.490 E(ELEC)=-16465.927 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=41.370 | | 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)=-6284.519 E(kin)=4693.983 temperature=350.333 | | Etotal =-10978.502 grad(E)=28.317 E(BOND)=1558.124 E(ANGL)=1119.359 | | E(DIHE)=1484.490 E(IMPR)=226.375 E(VDW )=1002.681 E(ELEC)=-16417.639 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=44.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.938 E(kin)=46.995 temperature=3.507 | | Etotal =61.881 grad(E)=0.489 E(BOND)=26.631 E(ANGL)=34.812 | | E(DIHE)=6.266 E(IMPR)=11.388 E(VDW )=12.265 E(ELEC)=38.314 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=6.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6177.355 E(kin)=4707.594 temperature=351.349 | | Etotal =-10884.949 grad(E)=28.456 E(BOND)=1571.795 E(ANGL)=1132.963 | | E(DIHE)=1490.152 E(IMPR)=233.121 E(VDW )=945.712 E(ELEC)=-16309.337 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=47.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.492 E(kin)=41.171 temperature=3.073 | | Etotal =146.866 grad(E)=0.441 E(BOND)=29.747 E(ANGL)=33.887 | | E(DIHE)=8.280 E(IMPR)=15.894 E(VDW )=50.492 E(ELEC)=136.594 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=5.347 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : 0.01815 0.03664 -0.04971 ang. mom. [amu A/ps] :-154375.30020 113423.93730-326449.65254 kin. ener. [Kcal/mol] : 1.11277 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-6491.449 E(kin)=4401.212 temperature=328.482 | | Etotal =-10892.661 grad(E)=28.627 E(BOND)=1551.130 E(ANGL)=1177.776 | | E(DIHE)=1497.203 E(IMPR)=305.142 E(VDW )=997.490 E(ELEC)=-16465.927 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=41.370 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 502978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6919.813 E(kin)=4354.020 temperature=324.960 | | Etotal =-11273.833 grad(E)=28.182 E(BOND)=1549.145 E(ANGL)=1091.226 | | E(DIHE)=1493.149 E(IMPR)=220.974 E(VDW )=1042.551 E(ELEC)=-16722.988 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=47.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6732.401 E(kin)=4406.854 temperature=328.903 | | Etotal =-11139.256 grad(E)=28.211 E(BOND)=1542.700 E(ANGL)=1104.570 | | E(DIHE)=1495.114 E(IMPR)=232.376 E(VDW )=1004.735 E(ELEC)=-16570.593 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=48.925 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.457 E(kin)=35.667 temperature=2.662 | | Etotal =125.715 grad(E)=0.336 E(BOND)=33.228 E(ANGL)=26.800 | | E(DIHE)=6.180 E(IMPR)=24.272 E(VDW )=26.747 E(ELEC)=106.554 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=4.833 | | 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 504842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7049.549 E(kin)=4331.056 temperature=323.246 | | Etotal =-11380.605 grad(E)=28.111 E(BOND)=1512.835 E(ANGL)=1072.053 | | E(DIHE)=1483.616 E(IMPR)=196.268 E(VDW )=1074.697 E(ELEC)=-16785.014 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=61.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6979.093 E(kin)=4369.892 temperature=326.145 | | Etotal =-11348.985 grad(E)=27.826 E(BOND)=1520.037 E(ANGL)=1086.520 | | E(DIHE)=1481.542 E(IMPR)=223.803 E(VDW )=1053.929 E(ELEC)=-16766.946 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=49.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.971 E(kin)=41.519 temperature=3.099 | | Etotal =58.825 grad(E)=0.339 E(BOND)=31.556 E(ANGL)=23.818 | | E(DIHE)=7.073 E(IMPR)=16.803 E(VDW )=24.758 E(ELEC)=41.185 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=6.245 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6855.747 E(kin)=4388.373 temperature=327.524 | | Etotal =-11244.120 grad(E)=28.018 E(BOND)=1531.369 E(ANGL)=1095.545 | | E(DIHE)=1488.328 E(IMPR)=228.089 E(VDW )=1029.332 E(ELEC)=-16668.770 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=49.320 | | 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 100 steps ----------------------- | E(kin)+E(total)=157.694 E(kin)=42.890 temperature=3.201 | | Etotal =143.628 grad(E)=0.389 E(BOND)=34.327 E(ANGL)=26.911 | | E(DIHE)=9.495 E(IMPR)=21.310 E(VDW )=35.626 E(ELEC)=127.136 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=5.598 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 507463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7091.889 E(kin)=4384.881 temperature=327.263 | | Etotal =-11476.770 grad(E)=27.519 E(BOND)=1499.542 E(ANGL)=1059.097 | | E(DIHE)=1483.815 E(IMPR)=199.790 E(VDW )=1135.921 E(ELEC)=-16909.816 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=53.814 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7051.923 E(kin)=4360.925 temperature=325.475 | | Etotal =-11412.848 grad(E)=27.674 E(BOND)=1511.665 E(ANGL)=1070.150 | | E(DIHE)=1480.492 E(IMPR)=209.567 E(VDW )=1150.278 E(ELEC)=-16889.389 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=51.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.562 E(kin)=33.618 temperature=2.509 | | Etotal =43.280 grad(E)=0.370 E(BOND)=37.587 E(ANGL)=23.262 | | E(DIHE)=4.773 E(IMPR)=10.224 E(VDW )=37.113 E(ELEC)=67.101 | | E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=2.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6921.139 E(kin)=4379.224 temperature=326.841 | | Etotal =-11300.363 grad(E)=27.904 E(BOND)=1524.801 E(ANGL)=1087.080 | | E(DIHE)=1485.716 E(IMPR)=221.915 E(VDW )=1069.647 E(ELEC)=-16742.309 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=49.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.014 E(kin)=42.078 temperature=3.140 | | Etotal =143.887 grad(E)=0.416 E(BOND)=36.644 E(ANGL)=28.399 | | E(DIHE)=9.019 E(IMPR)=20.343 E(VDW )=67.497 E(ELEC)=151.963 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=4.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7087.977 E(kin)=4307.827 temperature=321.512 | | Etotal =-11395.804 grad(E)=27.803 E(BOND)=1501.159 E(ANGL)=1056.306 | | E(DIHE)=1504.741 E(IMPR)=215.077 E(VDW )=1005.314 E(ELEC)=-16721.707 | | E(HARM)=0.000 E(CDIH)=0.477 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7130.840 E(kin)=4351.845 temperature=324.798 | | Etotal =-11482.684 grad(E)=27.562 E(BOND)=1501.996 E(ANGL)=1064.576 | | E(DIHE)=1494.401 E(IMPR)=204.402 E(VDW )=1039.834 E(ELEC)=-16836.172 | | E(HARM)=0.000 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=46.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.674 E(kin)=36.324 temperature=2.711 | | Etotal =41.822 grad(E)=0.236 E(BOND)=37.216 E(ANGL)=15.656 | | E(DIHE)=7.779 E(IMPR)=9.812 E(VDW )=32.033 E(ELEC)=46.420 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=5.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6973.564 E(kin)=4372.379 temperature=326.330 | | Etotal =-11345.943 grad(E)=27.818 E(BOND)=1519.099 E(ANGL)=1081.454 | | E(DIHE)=1487.887 E(IMPR)=217.537 E(VDW )=1062.194 E(ELEC)=-16765.775 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=49.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.276 E(kin)=42.406 temperature=3.165 | | Etotal =148.988 grad(E)=0.407 E(BOND)=38.090 E(ANGL)=27.588 | | E(DIHE)=9.502 E(IMPR)=19.798 E(VDW )=61.969 E(ELEC)=139.679 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=5.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : 0.00420 -0.03734 -0.00875 ang. mom. [amu A/ps] : 145784.61771 181546.40819 -40759.60064 kin. ener. [Kcal/mol] : 0.39968 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-7287.254 E(kin)=4013.368 temperature=299.536 | | Etotal =-11300.623 grad(E)=27.911 E(BOND)=1484.600 E(ANGL)=1083.679 | | E(DIHE)=1504.741 E(IMPR)=299.446 E(VDW )=1005.314 E(ELEC)=-16721.707 | | E(HARM)=0.000 E(CDIH)=0.477 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 | ------------------------------------------------------------------------------- NBONDS: found 511758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7723.727 E(kin)=4050.298 temperature=302.292 | | Etotal =-11774.024 grad(E)=26.998 E(BOND)=1434.887 E(ANGL)=997.632 | | E(DIHE)=1503.664 E(IMPR)=209.078 E(VDW )=1086.204 E(ELEC)=-17062.109 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=53.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7555.031 E(kin)=4074.062 temperature=304.065 | | Etotal =-11629.093 grad(E)=26.925 E(BOND)=1472.757 E(ANGL)=1026.008 | | E(DIHE)=1499.138 E(IMPR)=215.473 E(VDW )=1036.908 E(ELEC)=-16933.166 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=51.901 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.095 E(kin)=32.811 temperature=2.449 | | Etotal =112.461 grad(E)=0.280 E(BOND)=34.213 E(ANGL)=24.334 | | E(DIHE)=3.668 E(IMPR)=19.200 E(VDW )=22.783 E(ELEC)=96.441 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=4.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7855.619 E(kin)=4017.918 temperature=299.875 | | Etotal =-11873.538 grad(E)=26.473 E(BOND)=1429.595 E(ANGL)=971.218 | | E(DIHE)=1494.609 E(IMPR)=212.579 E(VDW )=1102.889 E(ELEC)=-17130.849 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=45.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7807.996 E(kin)=4034.733 temperature=301.130 | | Etotal =-11842.729 grad(E)=26.479 E(BOND)=1442.091 E(ANGL)=975.653 | | E(DIHE)=1498.298 E(IMPR)=212.414 E(VDW )=1093.399 E(ELEC)=-17117.686 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=50.790 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.519 E(kin)=28.017 temperature=2.091 | | Etotal =33.848 grad(E)=0.253 E(BOND)=31.374 E(ANGL)=19.332 | | E(DIHE)=4.778 E(IMPR)=8.506 E(VDW )=33.274 E(ELEC)=50.650 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=6.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7681.514 E(kin)=4054.397 temperature=302.598 | | Etotal =-11735.911 grad(E)=26.702 E(BOND)=1457.424 E(ANGL)=1000.831 | | E(DIHE)=1498.718 E(IMPR)=213.943 E(VDW )=1065.153 E(ELEC)=-17025.426 | | E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=51.345 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.106 E(kin)=36.297 temperature=2.709 | | Etotal =135.302 grad(E)=0.348 E(BOND)=36.229 E(ANGL)=33.419 | | E(DIHE)=4.280 E(IMPR)=14.928 E(VDW )=40.136 E(ELEC)=120.187 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=5.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7980.698 E(kin)=4024.164 temperature=300.341 | | Etotal =-12004.862 grad(E)=26.222 E(BOND)=1436.091 E(ANGL)=978.312 | | E(DIHE)=1496.151 E(IMPR)=209.696 E(VDW )=1083.216 E(ELEC)=-17264.724 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=51.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7907.670 E(kin)=4034.683 temperature=301.126 | | Etotal =-11942.353 grad(E)=26.325 E(BOND)=1438.370 E(ANGL)=972.043 | | E(DIHE)=1490.046 E(IMPR)=217.560 E(VDW )=1113.533 E(ELEC)=-17229.690 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=53.652 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.320 E(kin)=21.322 temperature=1.591 | | Etotal =53.986 grad(E)=0.174 E(BOND)=27.145 E(ANGL)=18.129 | | E(DIHE)=3.226 E(IMPR)=6.806 E(VDW )=13.495 E(ELEC)=51.875 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=2.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7756.899 E(kin)=4047.826 temperature=302.107 | | Etotal =-11804.725 grad(E)=26.576 E(BOND)=1451.072 E(ANGL)=991.235 | | E(DIHE)=1495.828 E(IMPR)=215.149 E(VDW )=1081.280 E(ELEC)=-17093.514 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=52.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.639 E(kin)=33.410 temperature=2.494 | | Etotal =150.488 grad(E)=0.350 E(BOND)=34.660 E(ANGL)=32.222 | | E(DIHE)=5.691 E(IMPR)=12.919 E(VDW )=40.679 E(ELEC)=140.709 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=4.686 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 513060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8032.455 E(kin)=4014.594 temperature=299.627 | | Etotal =-12047.049 grad(E)=25.910 E(BOND)=1426.370 E(ANGL)=952.754 | | E(DIHE)=1498.307 E(IMPR)=219.785 E(VDW )=1162.593 E(ELEC)=-17357.778 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=47.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8001.877 E(kin)=4025.489 temperature=300.440 | | Etotal =-12027.367 grad(E)=26.190 E(BOND)=1430.697 E(ANGL)=962.001 | | E(DIHE)=1492.231 E(IMPR)=199.159 E(VDW )=1156.697 E(ELEC)=-17322.917 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=51.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.478 E(kin)=28.250 temperature=2.108 | | Etotal =36.104 grad(E)=0.184 E(BOND)=25.588 E(ANGL)=20.132 | | E(DIHE)=3.678 E(IMPR)=12.377 E(VDW )=31.335 E(ELEC)=44.028 | | E(HARM)=0.000 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=5.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7818.144 E(kin)=4042.242 temperature=301.691 | | Etotal =-11860.385 grad(E)=26.480 E(BOND)=1445.979 E(ANGL)=983.927 | | E(DIHE)=1494.929 E(IMPR)=211.151 E(VDW )=1100.134 E(ELEC)=-17150.865 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=52.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.653 E(kin)=33.619 temperature=2.509 | | Etotal =163.111 grad(E)=0.358 E(BOND)=33.801 E(ANGL)=32.253 | | E(DIHE)=5.486 E(IMPR)=14.540 E(VDW )=50.527 E(ELEC)=158.749 | | E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=4.777 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : -0.02215 0.01309 -0.00665 ang. mom. [amu A/ps] : -22604.21889 54026.79281-245197.69606 kin. ener. [Kcal/mol] : 0.18968 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-8219.008 E(kin)=3742.215 temperature=279.298 | | Etotal =-11961.223 grad(E)=26.142 E(BOND)=1410.264 E(ANGL)=979.618 | | E(DIHE)=1498.307 E(IMPR)=294.853 E(VDW )=1162.593 E(ELEC)=-17357.778 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=47.771 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 514361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8622.319 E(kin)=3732.463 temperature=278.570 | | Etotal =-12354.782 grad(E)=25.462 E(BOND)=1352.943 E(ANGL)=920.959 | | E(DIHE)=1490.486 E(IMPR)=211.126 E(VDW )=1120.089 E(ELEC)=-17506.023 | | E(HARM)=0.000 E(CDIH)=0.188 E(NCS )=0.000 E(NOE )=55.450 | | 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)=-8477.962 E(kin)=3734.195 temperature=278.700 | | Etotal =-12212.157 grad(E)=25.776 E(BOND)=1391.952 E(ANGL)=945.223 | | E(DIHE)=1491.085 E(IMPR)=209.963 E(VDW )=1103.390 E(ELEC)=-17407.766 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=51.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.233 E(kin)=31.699 temperature=2.366 | | Etotal =95.924 grad(E)=0.286 E(BOND)=26.087 E(ANGL)=19.353 | | E(DIHE)=4.370 E(IMPR)=20.418 E(VDW )=34.817 E(ELEC)=46.852 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=9.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8690.462 E(kin)=3718.794 temperature=277.550 | | Etotal =-12409.256 grad(E)=25.512 E(BOND)=1346.295 E(ANGL)=913.427 | | E(DIHE)=1488.209 E(IMPR)=204.242 E(VDW )=1159.144 E(ELEC)=-17589.496 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=66.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8693.799 E(kin)=3692.858 temperature=275.614 | | Etotal =-12386.657 grad(E)=25.399 E(BOND)=1362.752 E(ANGL)=926.563 | | E(DIHE)=1488.133 E(IMPR)=204.354 E(VDW )=1149.062 E(ELEC)=-17580.021 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=60.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.216 E(kin)=29.674 temperature=2.215 | | Etotal =23.813 grad(E)=0.235 E(BOND)=24.956 E(ANGL)=16.866 | | E(DIHE)=6.495 E(IMPR)=10.106 E(VDW )=14.241 E(ELEC)=23.376 | | E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=5.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8585.881 E(kin)=3713.526 temperature=277.157 | | Etotal =-12299.407 grad(E)=25.588 E(BOND)=1377.352 E(ANGL)=935.893 | | E(DIHE)=1489.609 E(IMPR)=207.158 E(VDW )=1126.226 E(ELEC)=-17493.894 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=56.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.120 E(kin)=37.012 temperature=2.762 | | Etotal =111.789 grad(E)=0.323 E(BOND)=29.408 E(ANGL)=20.410 | | E(DIHE)=5.729 E(IMPR)=16.352 E(VDW )=35.057 E(ELEC)=93.748 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=8.663 | | 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 513997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8793.742 E(kin)=3673.227 temperature=274.149 | | Etotal =-12466.969 grad(E)=25.203 E(BOND)=1364.809 E(ANGL)=929.692 | | E(DIHE)=1493.227 E(IMPR)=194.690 E(VDW )=1191.313 E(ELEC)=-17696.157 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=53.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8739.689 E(kin)=3696.136 temperature=275.859 | | Etotal =-12435.825 grad(E)=25.320 E(BOND)=1366.970 E(ANGL)=915.997 | | E(DIHE)=1490.731 E(IMPR)=197.039 E(VDW )=1215.231 E(ELEC)=-17681.949 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=58.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.372 E(kin)=23.417 temperature=1.748 | | Etotal =34.991 grad(E)=0.178 E(BOND)=18.043 E(ANGL)=17.007 | | E(DIHE)=3.736 E(IMPR)=13.754 E(VDW )=36.591 E(ELEC)=34.557 | | E(HARM)=0.000 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=8.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8637.150 E(kin)=3707.730 temperature=276.724 | | Etotal =-12344.880 grad(E)=25.498 E(BOND)=1373.891 E(ANGL)=929.261 | | E(DIHE)=1489.983 E(IMPR)=203.785 E(VDW )=1155.894 E(ELEC)=-17556.579 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=56.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.252 E(kin)=34.106 temperature=2.546 | | Etotal =113.467 grad(E)=0.310 E(BOND)=26.627 E(ANGL)=21.496 | | E(DIHE)=5.178 E(IMPR)=16.250 E(VDW )=55.009 E(ELEC)=118.811 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=8.705 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 515717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8837.177 E(kin)=3713.100 temperature=277.125 | | Etotal =-12550.277 grad(E)=24.823 E(BOND)=1349.078 E(ANGL)=918.303 | | E(DIHE)=1489.215 E(IMPR)=198.894 E(VDW )=1097.064 E(ELEC)=-17657.364 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=52.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8807.328 E(kin)=3690.666 temperature=275.451 | | Etotal =-12497.995 grad(E)=25.199 E(BOND)=1360.509 E(ANGL)=923.467 | | E(DIHE)=1489.686 E(IMPR)=198.866 E(VDW )=1189.552 E(ELEC)=-17713.870 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=52.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.168 E(kin)=19.735 temperature=1.473 | | Etotal =25.784 grad(E)=0.181 E(BOND)=18.812 E(ANGL)=15.178 | | E(DIHE)=7.803 E(IMPR)=8.737 E(VDW )=43.056 E(ELEC)=34.369 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=4.844 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8679.695 E(kin)=3703.464 temperature=276.406 | | Etotal =-12383.158 grad(E)=25.424 E(BOND)=1370.546 E(ANGL)=927.813 | | E(DIHE)=1489.909 E(IMPR)=202.555 E(VDW )=1164.309 E(ELEC)=-17595.901 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=55.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.860 E(kin)=32.006 temperature=2.389 | | Etotal =119.240 grad(E)=0.311 E(BOND)=25.570 E(ANGL)=20.260 | | E(DIHE)=5.945 E(IMPR)=14.889 E(VDW )=54.271 E(ELEC)=124.584 | | E(HARM)=0.000 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=8.127 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : -0.01500 0.01427 0.05080 ang. mom. [amu A/ps] : 110627.47564 101441.58584 147329.36310 kin. ener. [Kcal/mol] : 0.80811 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-9149.347 E(kin)=3322.214 temperature=247.952 | | Etotal =-12471.561 grad(E)=25.069 E(BOND)=1333.221 E(ANGL)=946.230 | | E(DIHE)=1489.215 E(IMPR)=265.539 E(VDW )=1097.064 E(ELEC)=-17657.364 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=52.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9455.547 E(kin)=3378.502 temperature=252.153 | | Etotal =-12834.050 grad(E)=24.110 E(BOND)=1328.407 E(ANGL)=847.543 | | E(DIHE)=1491.467 E(IMPR)=193.352 E(VDW )=1224.548 E(ELEC)=-17977.046 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=52.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9318.219 E(kin)=3388.431 temperature=252.894 | | Etotal =-12706.650 grad(E)=24.579 E(BOND)=1321.753 E(ANGL)=884.887 | | E(DIHE)=1490.672 E(IMPR)=196.401 E(VDW )=1184.861 E(ELEC)=-17842.869 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=55.806 | | 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 50 steps ----------------------- | E(kin)+E(total)=94.885 E(kin)=31.589 temperature=2.358 | | Etotal =91.245 grad(E)=0.317 E(BOND)=30.012 E(ANGL)=23.779 | | E(DIHE)=3.226 E(IMPR)=16.951 E(VDW )=45.576 E(ELEC)=98.987 | | E(HARM)=0.000 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=3.800 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 518911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9584.967 E(kin)=3375.736 temperature=251.946 | | Etotal =-12960.703 grad(E)=23.810 E(BOND)=1329.763 E(ANGL)=832.167 | | E(DIHE)=1486.618 E(IMPR)=186.244 E(VDW )=1296.917 E(ELEC)=-18147.026 | | E(HARM)=0.000 E(CDIH)=0.408 E(NCS )=0.000 E(NOE )=54.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9514.667 E(kin)=3364.712 temperature=251.123 | | Etotal =-12879.378 grad(E)=24.239 E(BOND)=1305.173 E(ANGL)=859.693 | | E(DIHE)=1491.641 E(IMPR)=188.674 E(VDW )=1278.476 E(ELEC)=-18064.250 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=59.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.495 E(kin)=28.256 temperature=2.109 | | Etotal =49.764 grad(E)=0.274 E(BOND)=28.849 E(ANGL)=17.454 | | E(DIHE)=4.381 E(IMPR)=7.057 E(VDW )=23.390 E(ELEC)=46.729 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=3.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9416.443 E(kin)=3376.571 temperature=252.009 | | Etotal =-12793.014 grad(E)=24.409 E(BOND)=1313.463 E(ANGL)=872.290 | | E(DIHE)=1491.156 E(IMPR)=192.537 E(VDW )=1231.668 E(ELEC)=-17953.560 | | E(HARM)=0.000 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=57.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.186 E(kin)=32.230 temperature=2.405 | | Etotal =113.401 grad(E)=0.341 E(BOND)=30.581 E(ANGL)=24.366 | | E(DIHE)=3.878 E(IMPR)=13.546 E(VDW )=59.187 E(ELEC)=135.068 | | E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=4.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9611.452 E(kin)=3339.612 temperature=249.250 | | Etotal =-12951.064 grad(E)=24.077 E(BOND)=1344.026 E(ANGL)=849.411 | | E(DIHE)=1491.159 E(IMPR)=186.930 E(VDW )=1341.332 E(ELEC)=-18217.732 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=52.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9614.343 E(kin)=3352.759 temperature=250.231 | | Etotal =-12967.102 grad(E)=24.073 E(BOND)=1299.890 E(ANGL)=852.114 | | E(DIHE)=1487.305 E(IMPR)=184.361 E(VDW )=1328.310 E(ELEC)=-18177.037 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=55.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.733 E(kin)=22.150 temperature=1.653 | | Etotal =24.042 grad(E)=0.194 E(BOND)=21.244 E(ANGL)=17.609 | | E(DIHE)=2.873 E(IMPR)=8.714 E(VDW )=20.631 E(ELEC)=28.547 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=2.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9482.410 E(kin)=3368.634 temperature=251.416 | | Etotal =-12851.044 grad(E)=24.297 E(BOND)=1308.938 E(ANGL)=865.565 | | E(DIHE)=1489.873 E(IMPR)=189.812 E(VDW )=1263.882 E(ELEC)=-18028.052 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=56.911 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.889 E(kin)=31.338 temperature=2.339 | | Etotal =124.502 grad(E)=0.340 E(BOND)=28.545 E(ANGL)=24.282 | | E(DIHE)=4.009 E(IMPR)=12.747 E(VDW )=67.474 E(ELEC)=153.402 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=3.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9635.110 E(kin)=3361.903 temperature=250.914 | | Etotal =-12997.013 grad(E)=24.042 E(BOND)=1296.930 E(ANGL)=841.371 | | E(DIHE)=1497.171 E(IMPR)=187.483 E(VDW )=1277.027 E(ELEC)=-18165.009 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=63.789 | | 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)=-9646.545 E(kin)=3353.129 temperature=250.259 | | Etotal =-12999.674 grad(E)=24.053 E(BOND)=1294.603 E(ANGL)=850.436 | | E(DIHE)=1492.839 E(IMPR)=177.236 E(VDW )=1331.478 E(ELEC)=-18202.872 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=54.819 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.207 E(kin)=29.483 temperature=2.200 | | Etotal =30.766 grad(E)=0.169 E(BOND)=31.979 E(ANGL)=13.031 | | E(DIHE)=3.943 E(IMPR)=6.883 E(VDW )=36.392 E(ELEC)=45.994 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=8.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9523.444 E(kin)=3364.758 temperature=251.127 | | Etotal =-12888.201 grad(E)=24.236 E(BOND)=1305.355 E(ANGL)=861.782 | | E(DIHE)=1490.614 E(IMPR)=186.668 E(VDW )=1280.781 E(ELEC)=-18071.757 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=56.388 | | 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 200 steps ----------------------- | E(kin)+E(total)=138.591 E(kin)=31.606 temperature=2.359 | | Etotal =126.508 grad(E)=0.324 E(BOND)=30.088 E(ANGL)=22.969 | | E(DIHE)=4.194 E(IMPR)=12.782 E(VDW )=67.841 E(ELEC)=154.624 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=5.352 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : 0.04340 -0.00632 0.01329 ang. mom. [amu A/ps] : -8081.14835-122423.85963-170654.40778 kin. ener. [Kcal/mol] : 0.56400 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-9913.640 E(kin)=3011.143 temperature=224.735 | | Etotal =-12924.783 grad(E)=24.570 E(BOND)=1283.170 E(ANGL)=866.634 | | E(DIHE)=1497.171 E(IMPR)=248.210 E(VDW )=1277.027 E(ELEC)=-18165.009 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=63.789 | | 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 524816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10297.990 E(kin)=3022.101 temperature=225.553 | | Etotal =-13320.091 grad(E)=23.548 E(BOND)=1280.381 E(ANGL)=816.865 | | E(DIHE)=1497.970 E(IMPR)=165.282 E(VDW )=1365.126 E(ELEC)=-18501.358 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=55.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10143.447 E(kin)=3061.562 temperature=228.498 | | Etotal =-13205.009 grad(E)=23.732 E(BOND)=1238.603 E(ANGL)=815.152 | | E(DIHE)=1494.450 E(IMPR)=186.265 E(VDW )=1320.205 E(ELEC)=-18316.142 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=54.535 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.213 E(kin)=25.169 temperature=1.878 | | Etotal =100.213 grad(E)=0.249 E(BOND)=31.278 E(ANGL)=15.774 | | E(DIHE)=4.748 E(IMPR)=12.069 E(VDW )=39.094 E(ELEC)=122.143 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=5.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10346.498 E(kin)=3030.048 temperature=226.146 | | Etotal =-13376.546 grad(E)=23.519 E(BOND)=1238.949 E(ANGL)=815.311 | | E(DIHE)=1491.361 E(IMPR)=165.723 E(VDW )=1383.532 E(ELEC)=-18526.440 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=52.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10332.393 E(kin)=3021.237 temperature=225.488 | | Etotal =-13353.629 grad(E)=23.372 E(BOND)=1229.497 E(ANGL)=798.165 | | E(DIHE)=1492.372 E(IMPR)=173.129 E(VDW )=1384.077 E(ELEC)=-18488.873 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=56.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.454 E(kin)=18.034 temperature=1.346 | | Etotal =18.883 grad(E)=0.126 E(BOND)=27.388 E(ANGL)=17.151 | | E(DIHE)=3.878 E(IMPR)=6.873 E(VDW )=9.899 E(ELEC)=38.366 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=4.019 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10237.920 E(kin)=3041.399 temperature=226.993 | | Etotal =-13279.319 grad(E)=23.552 E(BOND)=1234.050 E(ANGL)=806.658 | | E(DIHE)=1493.411 E(IMPR)=179.697 E(VDW )=1352.141 E(ELEC)=-18402.508 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=55.307 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.572 E(kin)=29.764 temperature=2.221 | | Etotal =103.545 grad(E)=0.267 E(BOND)=29.748 E(ANGL)=18.537 | | E(DIHE)=4.457 E(IMPR)=11.815 E(VDW )=42.815 E(ELEC)=125.118 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=4.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10416.886 E(kin)=3059.700 temperature=228.359 | | Etotal =-13476.586 grad(E)=23.039 E(BOND)=1203.601 E(ANGL)=779.290 | | E(DIHE)=1494.221 E(IMPR)=155.462 E(VDW )=1412.302 E(ELEC)=-18581.156 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=56.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10379.594 E(kin)=3023.729 temperature=225.674 | | Etotal =-13403.323 grad(E)=23.277 E(BOND)=1224.939 E(ANGL)=789.455 | | E(DIHE)=1489.721 E(IMPR)=171.166 E(VDW )=1424.181 E(ELEC)=-18561.337 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=56.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.435 E(kin)=23.492 temperature=1.753 | | Etotal =32.735 grad(E)=0.169 E(BOND)=29.420 E(ANGL)=17.566 | | E(DIHE)=4.953 E(IMPR)=8.329 E(VDW )=28.045 E(ELEC)=42.347 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=3.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10285.145 E(kin)=3035.509 temperature=226.554 | | Etotal =-13320.654 grad(E)=23.460 E(BOND)=1231.013 E(ANGL)=800.924 | | E(DIHE)=1492.181 E(IMPR)=176.853 E(VDW )=1376.154 E(ELEC)=-18455.451 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=55.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.987 E(kin)=29.051 temperature=2.168 | | Etotal =104.508 grad(E)=0.272 E(BOND)=29.949 E(ANGL)=19.943 | | E(DIHE)=4.945 E(IMPR)=11.505 E(VDW )=51.357 E(ELEC)=128.996 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=4.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10464.367 E(kin)=2997.828 temperature=223.741 | | Etotal =-13462.195 grad(E)=23.101 E(BOND)=1198.377 E(ANGL)=774.406 | | E(DIHE)=1489.640 E(IMPR)=169.652 E(VDW )=1419.574 E(ELEC)=-18564.403 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=49.968 | | 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)=-10461.354 E(kin)=3019.234 temperature=225.339 | | Etotal =-13480.588 grad(E)=23.109 E(BOND)=1219.762 E(ANGL)=786.316 | | E(DIHE)=1490.698 E(IMPR)=166.844 E(VDW )=1453.201 E(ELEC)=-18653.686 | | E(HARM)=0.000 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=55.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.831 E(kin)=23.226 temperature=1.733 | | Etotal =23.376 grad(E)=0.233 E(BOND)=29.509 E(ANGL)=19.095 | | E(DIHE)=3.372 E(IMPR)=7.529 E(VDW )=29.938 E(ELEC)=51.684 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=6.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10329.197 E(kin)=3031.440 temperature=226.250 | | Etotal =-13360.637 grad(E)=23.373 E(BOND)=1228.200 E(ANGL)=797.272 | | E(DIHE)=1491.810 E(IMPR)=174.351 E(VDW )=1395.416 E(ELEC)=-18505.010 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=55.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.229 E(kin)=28.592 temperature=2.134 | | Etotal =114.561 grad(E)=0.303 E(BOND)=30.235 E(ANGL)=20.723 | | E(DIHE)=4.647 E(IMPR)=11.499 E(VDW )=57.578 E(ELEC)=143.234 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=5.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : -0.00755 0.00863 0.00783 ang. mom. [amu A/ps] : -89411.51440-206270.70327 49725.56872 kin. ener. [Kcal/mol] : 0.05180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-10774.114 E(kin)=2664.231 temperature=198.843 | | Etotal =-13438.345 grad(E)=23.212 E(BOND)=1185.730 E(ANGL)=799.260 | | E(DIHE)=1489.640 E(IMPR)=181.295 E(VDW )=1419.574 E(ELEC)=-18564.403 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=49.968 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11113.474 E(kin)=2700.665 temperature=201.563 | | Etotal =-13814.140 grad(E)=21.948 E(BOND)=1148.429 E(ANGL)=690.404 | | E(DIHE)=1502.656 E(IMPR)=164.468 E(VDW )=1483.908 E(ELEC)=-18870.306 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=63.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10968.337 E(kin)=2721.598 temperature=203.125 | | Etotal =-13689.935 grad(E)=22.240 E(BOND)=1179.269 E(ANGL)=735.164 | | E(DIHE)=1492.313 E(IMPR)=163.755 E(VDW )=1464.686 E(ELEC)=-18779.163 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=52.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.056 E(kin)=26.587 temperature=1.984 | | Etotal =109.454 grad(E)=0.316 E(BOND)=19.147 E(ANGL)=24.588 | | E(DIHE)=4.019 E(IMPR)=7.609 E(VDW )=22.224 E(ELEC)=102.013 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=3.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11183.437 E(kin)=2688.560 temperature=200.659 | | Etotal =-13871.998 grad(E)=21.448 E(BOND)=1161.781 E(ANGL)=702.993 | | E(DIHE)=1498.327 E(IMPR)=161.377 E(VDW )=1472.205 E(ELEC)=-18918.498 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=48.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11137.985 E(kin)=2687.684 temperature=200.594 | | Etotal =-13825.669 grad(E)=21.880 E(BOND)=1163.108 E(ANGL)=708.811 | | E(DIHE)=1498.353 E(IMPR)=162.937 E(VDW )=1483.038 E(ELEC)=-18901.224 | | E(HARM)=0.000 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=58.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.276 E(kin)=20.302 temperature=1.515 | | Etotal =27.498 grad(E)=0.218 E(BOND)=12.974 E(ANGL)=17.511 | | E(DIHE)=5.504 E(IMPR)=9.236 E(VDW )=8.135 E(ELEC)=30.298 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=7.070 | | 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)=-11053.161 E(kin)=2704.641 temperature=201.859 | | Etotal =-13757.802 grad(E)=22.060 E(BOND)=1171.189 E(ANGL)=721.988 | | E(DIHE)=1495.333 E(IMPR)=163.346 E(VDW )=1473.862 E(ELEC)=-18840.194 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=55.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.008 E(kin)=29.104 temperature=2.172 | | Etotal =104.757 grad(E)=0.325 E(BOND)=18.242 E(ANGL)=25.084 | | E(DIHE)=5.687 E(IMPR)=8.472 E(VDW )=19.085 E(ELEC)=96.887 | | E(HARM)=0.000 E(CDIH)=0.983 E(NCS )=0.000 E(NOE )=6.371 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 532777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11259.077 E(kin)=2676.616 temperature=199.768 | | Etotal =-13935.694 grad(E)=21.356 E(BOND)=1165.451 E(ANGL)=687.220 | | E(DIHE)=1486.876 E(IMPR)=168.891 E(VDW )=1571.492 E(ELEC)=-19078.829 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=62.489 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11205.499 E(kin)=2688.707 temperature=200.670 | | Etotal =-13894.206 grad(E)=21.702 E(BOND)=1160.848 E(ANGL)=713.448 | | E(DIHE)=1489.281 E(IMPR)=159.180 E(VDW )=1479.443 E(ELEC)=-18953.875 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=55.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.241 E(kin)=18.578 temperature=1.387 | | Etotal =37.365 grad(E)=0.263 E(BOND)=16.024 E(ANGL)=20.184 | | E(DIHE)=4.436 E(IMPR)=6.427 E(VDW )=34.879 E(ELEC)=60.439 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=3.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11103.940 E(kin)=2699.329 temperature=201.463 | | Etotal =-13803.270 grad(E)=21.941 E(BOND)=1167.742 E(ANGL)=719.141 | | E(DIHE)=1493.316 E(IMPR)=161.957 E(VDW )=1475.722 E(ELEC)=-18878.088 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=55.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.000 E(kin)=27.132 temperature=2.025 | | Etotal =109.161 grad(E)=0.349 E(BOND)=18.199 E(ANGL)=23.906 | | E(DIHE)=6.022 E(IMPR)=8.091 E(VDW )=25.598 E(ELEC)=101.723 | | E(HARM)=0.000 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=5.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11293.976 E(kin)=2690.257 temperature=200.786 | | Etotal =-13984.233 grad(E)=21.501 E(BOND)=1144.741 E(ANGL)=728.738 | | E(DIHE)=1481.839 E(IMPR)=162.124 E(VDW )=1518.989 E(ELEC)=-19085.280 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=63.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11263.197 E(kin)=2684.822 temperature=200.380 | | Etotal =-13948.019 grad(E)=21.519 E(BOND)=1157.331 E(ANGL)=703.425 | | E(DIHE)=1487.672 E(IMPR)=157.803 E(VDW )=1526.819 E(ELEC)=-19040.309 | | E(HARM)=0.000 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=57.155 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.383 E(kin)=14.616 temperature=1.091 | | Etotal =24.323 grad(E)=0.197 E(BOND)=19.001 E(ANGL)=14.558 | | E(DIHE)=4.033 E(IMPR)=6.981 E(VDW )=35.305 E(ELEC)=32.231 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=2.590 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11143.755 E(kin)=2695.702 temperature=201.192 | | Etotal =-13839.457 grad(E)=21.835 E(BOND)=1165.139 E(ANGL)=715.212 | | E(DIHE)=1491.905 E(IMPR)=160.919 E(VDW )=1488.496 E(ELEC)=-18918.643 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=55.757 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.434 E(kin)=25.397 temperature=1.895 | | Etotal =114.077 grad(E)=0.367 E(BOND)=18.947 E(ANGL)=22.976 | | E(DIHE)=6.102 E(IMPR)=8.033 E(VDW )=35.953 E(ELEC)=113.818 | | E(HARM)=0.000 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=5.111 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : -0.03221 -0.01478 0.02153 ang. mom. [amu A/ps] : -59508.90000 110859.23705-228312.56070 kin. ener. [Kcal/mol] : 0.46189 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-11634.373 E(kin)=2331.810 temperature=174.033 | | Etotal =-13966.183 grad(E)=21.575 E(BOND)=1132.939 E(ANGL)=752.555 | | E(DIHE)=1481.839 E(IMPR)=168.159 E(VDW )=1518.989 E(ELEC)=-19085.280 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=63.269 | | 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 534718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11965.255 E(kin)=2403.685 temperature=179.398 | | Etotal =-14368.940 grad(E)=20.017 E(BOND)=1106.647 E(ANGL)=617.764 | | E(DIHE)=1495.200 E(IMPR)=145.559 E(VDW )=1548.829 E(ELEC)=-19345.850 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=61.503 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11814.971 E(kin)=2386.486 temperature=178.114 | | Etotal =-14201.457 grad(E)=20.458 E(BOND)=1103.604 E(ANGL)=652.028 | | E(DIHE)=1487.425 E(IMPR)=153.338 E(VDW )=1551.667 E(ELEC)=-19208.145 | | E(HARM)=0.000 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=57.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.006 E(kin)=21.018 temperature=1.569 | | Etotal =90.546 grad(E)=0.319 E(BOND)=19.731 E(ANGL)=27.471 | | E(DIHE)=3.199 E(IMPR)=6.745 E(VDW )=19.412 E(ELEC)=80.193 | | E(HARM)=0.000 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=3.629 | | 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 534486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12058.096 E(kin)=2362.397 temperature=176.316 | | Etotal =-14420.493 grad(E)=19.622 E(BOND)=1085.621 E(ANGL)=608.629 | | E(DIHE)=1492.468 E(IMPR)=153.474 E(VDW )=1523.954 E(ELEC)=-19333.403 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=48.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12019.082 E(kin)=2354.487 temperature=175.726 | | Etotal =-14373.569 grad(E)=20.033 E(BOND)=1079.970 E(ANGL)=634.379 | | E(DIHE)=1488.619 E(IMPR)=148.208 E(VDW )=1534.105 E(ELEC)=-19311.068 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=50.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.076 E(kin)=22.359 temperature=1.669 | | Etotal =31.487 grad(E)=0.314 E(BOND)=17.090 E(ANGL)=16.863 | | E(DIHE)=3.999 E(IMPR)=7.812 E(VDW )=9.921 E(ELEC)=27.595 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=2.752 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11917.027 E(kin)=2370.486 temperature=176.920 | | Etotal =-14287.513 grad(E)=20.245 E(BOND)=1091.787 E(ANGL)=643.204 | | E(DIHE)=1488.022 E(IMPR)=150.773 E(VDW )=1542.886 E(ELEC)=-19259.606 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=53.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.978 E(kin)=26.960 temperature=2.012 | | Etotal =109.547 grad(E)=0.381 E(BOND)=21.917 E(ANGL)=24.441 | | E(DIHE)=3.670 E(IMPR)=7.736 E(VDW )=17.741 E(ELEC)=79.022 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=4.617 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12007.682 E(kin)=2373.098 temperature=177.115 | | Etotal =-14380.780 grad(E)=19.996 E(BOND)=1062.701 E(ANGL)=609.765 | | E(DIHE)=1507.915 E(IMPR)=148.889 E(VDW )=1483.270 E(ELEC)=-19249.637 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=54.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12017.588 E(kin)=2339.409 temperature=174.601 | | Etotal =-14356.997 grad(E)=20.055 E(BOND)=1077.358 E(ANGL)=631.491 | | E(DIHE)=1498.981 E(IMPR)=151.893 E(VDW )=1509.906 E(ELEC)=-19283.643 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=55.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.217 E(kin)=17.362 temperature=1.296 | | Etotal =21.720 grad(E)=0.192 E(BOND)=14.509 E(ANGL)=16.772 | | E(DIHE)=4.485 E(IMPR)=4.881 E(VDW )=11.624 E(ELEC)=26.602 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=5.371 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11950.547 E(kin)=2360.127 temperature=176.147 | | Etotal =-14310.674 grad(E)=20.182 E(BOND)=1086.977 E(ANGL)=639.299 | | E(DIHE)=1491.675 E(IMPR)=151.146 E(VDW )=1531.893 E(ELEC)=-19267.619 | | E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=54.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.651 E(kin)=28.278 temperature=2.111 | | Etotal =96.076 grad(E)=0.342 E(BOND)=20.896 E(ANGL)=22.858 | | E(DIHE)=6.509 E(IMPR)=6.936 E(VDW )=22.284 E(ELEC)=67.285 | | E(HARM)=0.000 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=4.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12089.460 E(kin)=2345.149 temperature=175.029 | | Etotal =-14434.609 grad(E)=19.923 E(BOND)=1053.629 E(ANGL)=640.432 | | E(DIHE)=1487.280 E(IMPR)=150.722 E(VDW )=1526.534 E(ELEC)=-19345.518 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=50.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12043.308 E(kin)=2354.550 temperature=175.731 | | Etotal =-14397.858 grad(E)=19.970 E(BOND)=1078.851 E(ANGL)=633.936 | | E(DIHE)=1496.232 E(IMPR)=142.736 E(VDW )=1510.748 E(ELEC)=-19312.588 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=51.187 | | 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)=26.661 E(kin)=15.060 temperature=1.124 | | Etotal =32.473 grad(E)=0.148 E(BOND)=16.542 E(ANGL)=13.616 | | E(DIHE)=6.367 E(IMPR)=5.467 E(VDW )=17.074 E(ELEC)=35.781 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=3.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11973.737 E(kin)=2358.733 temperature=176.043 | | Etotal =-14332.470 grad(E)=20.129 E(BOND)=1084.946 E(ANGL)=637.958 | | E(DIHE)=1492.814 E(IMPR)=149.044 E(VDW )=1526.607 E(ELEC)=-19278.861 | | E(HARM)=0.000 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=53.633 | | 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 200 steps ----------------------- | E(kin)+E(total)=105.548 E(kin)=25.735 temperature=1.921 | | Etotal =92.799 grad(E)=0.319 E(BOND)=20.206 E(ANGL)=21.062 | | E(DIHE)=6.768 E(IMPR)=7.538 E(VDW )=23.003 E(ELEC)=63.990 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : 0.00692 0.00050 0.02366 ang. mom. [amu A/ps] : 159686.33982 32394.16338 151976.16795 kin. ener. [Kcal/mol] : 0.16323 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-12426.556 E(kin)=1986.121 temperature=148.233 | | Etotal =-14412.678 grad(E)=20.021 E(BOND)=1047.943 E(ANGL)=662.751 | | E(DIHE)=1487.280 E(IMPR)=156.020 E(VDW )=1526.534 E(ELEC)=-19345.518 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=50.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12718.399 E(kin)=2025.445 temperature=151.168 | | Etotal =-14743.845 grad(E)=18.969 E(BOND)=1006.176 E(ANGL)=575.193 | | E(DIHE)=1493.643 E(IMPR)=147.018 E(VDW )=1496.752 E(ELEC)=-19522.920 | | E(HARM)=0.000 E(CDIH)=0.432 E(NCS )=0.000 E(NOE )=59.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12599.322 E(kin)=2046.088 temperature=152.709 | | Etotal =-14645.410 grad(E)=19.219 E(BOND)=1027.662 E(ANGL)=607.994 | | E(DIHE)=1494.194 E(IMPR)=139.182 E(VDW )=1538.326 E(ELEC)=-19508.303 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=54.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.978 E(kin)=20.001 temperature=1.493 | | Etotal =86.562 grad(E)=0.294 E(BOND)=19.190 E(ANGL)=20.290 | | E(DIHE)=3.997 E(IMPR)=6.024 E(VDW )=25.985 E(ELEC)=55.523 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=3.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12790.436 E(kin)=2021.092 temperature=150.843 | | Etotal =-14811.528 grad(E)=18.621 E(BOND)=1038.998 E(ANGL)=563.749 | | E(DIHE)=1486.399 E(IMPR)=148.864 E(VDW )=1646.332 E(ELEC)=-19750.626 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=52.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12756.763 E(kin)=2018.315 temperature=150.636 | | Etotal =-14775.078 grad(E)=18.859 E(BOND)=1019.073 E(ANGL)=579.861 | | E(DIHE)=1491.238 E(IMPR)=142.811 E(VDW )=1561.647 E(ELEC)=-19625.791 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=54.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.014 E(kin)=15.523 temperature=1.159 | | Etotal =32.011 grad(E)=0.196 E(BOND)=11.094 E(ANGL)=12.693 | | E(DIHE)=3.090 E(IMPR)=8.304 E(VDW )=44.545 E(ELEC)=71.850 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=3.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12678.043 E(kin)=2032.202 temperature=151.672 | | Etotal =-14710.244 grad(E)=19.039 E(BOND)=1023.367 E(ANGL)=593.928 | | E(DIHE)=1492.716 E(IMPR)=140.997 E(VDW )=1549.986 E(ELEC)=-19567.047 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=54.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.396 E(kin)=22.657 temperature=1.691 | | Etotal =91.991 grad(E)=0.308 E(BOND)=16.251 E(ANGL)=22.006 | | E(DIHE)=3.866 E(IMPR)=7.478 E(VDW )=38.285 E(ELEC)=87.026 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=3.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12811.424 E(kin)=2034.582 temperature=151.850 | | Etotal =-14846.006 grad(E)=18.530 E(BOND)=1015.093 E(ANGL)=566.124 | | E(DIHE)=1492.581 E(IMPR)=138.887 E(VDW )=1656.302 E(ELEC)=-19769.496 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=53.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12803.873 E(kin)=2012.604 temperature=150.210 | | Etotal =-14816.476 grad(E)=18.751 E(BOND)=1016.780 E(ANGL)=575.065 | | E(DIHE)=1493.205 E(IMPR)=140.158 E(VDW )=1638.161 E(ELEC)=-19732.471 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=51.543 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.402 E(kin)=15.802 temperature=1.179 | | Etotal =16.414 grad(E)=0.258 E(BOND)=14.394 E(ANGL)=12.022 | | E(DIHE)=2.873 E(IMPR)=10.272 E(VDW )=8.615 E(ELEC)=16.497 | | E(HARM)=0.000 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=3.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12719.986 E(kin)=2025.669 temperature=151.185 | | Etotal =-14745.655 grad(E)=18.943 E(BOND)=1021.172 E(ANGL)=587.640 | | E(DIHE)=1492.879 E(IMPR)=140.717 E(VDW )=1579.378 E(ELEC)=-19622.188 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=53.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.238 E(kin)=22.601 temperature=1.687 | | Etotal =90.770 grad(E)=0.322 E(BOND)=15.962 E(ANGL)=21.215 | | E(DIHE)=3.573 E(IMPR)=8.521 E(VDW )=52.246 E(ELEC)=105.929 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=3.876 | | 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 539812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12824.682 E(kin)=1995.699 temperature=148.948 | | Etotal =-14820.381 grad(E)=18.892 E(BOND)=1013.036 E(ANGL)=595.814 | | E(DIHE)=1483.800 E(IMPR)=147.824 E(VDW )=1674.319 E(ELEC)=-19794.912 | | E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=58.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12812.555 E(kin)=2010.910 temperature=150.083 | | Etotal =-14823.465 grad(E)=18.753 E(BOND)=1015.227 E(ANGL)=576.731 | | E(DIHE)=1486.077 E(IMPR)=142.455 E(VDW )=1673.045 E(ELEC)=-19776.750 | | E(HARM)=0.000 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=58.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.586 E(kin)=13.424 temperature=1.002 | | Etotal =15.201 grad(E)=0.226 E(BOND)=15.180 E(ANGL)=12.817 | | E(DIHE)=4.536 E(IMPR)=7.464 E(VDW )=9.088 E(ELEC)=27.690 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=3.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12743.128 E(kin)=2021.979 temperature=150.909 | | Etotal =-14765.107 grad(E)=18.896 E(BOND)=1019.686 E(ANGL)=584.913 | | E(DIHE)=1491.179 E(IMPR)=141.152 E(VDW )=1602.795 E(ELEC)=-19660.829 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=54.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.618 E(kin)=21.656 temperature=1.616 | | Etotal =85.862 grad(E)=0.312 E(BOND)=15.979 E(ANGL)=20.024 | | E(DIHE)=4.837 E(IMPR)=8.303 E(VDW )=60.934 E(ELEC)=114.397 | | E(HARM)=0.000 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=4.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : -0.01513 0.00890 0.01769 ang. mom. [amu A/ps] : -94711.61056-282535.48166 -22563.66917 kin. ener. [Kcal/mol] : 0.16682 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-13139.671 E(kin)=1657.422 temperature=123.701 | | Etotal =-14797.093 grad(E)=19.027 E(BOND)=1013.036 E(ANGL)=616.672 | | E(DIHE)=1483.800 E(IMPR)=150.254 E(VDW )=1674.319 E(ELEC)=-19794.912 | | E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=58.577 | | 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 541349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13476.256 E(kin)=1695.587 temperature=126.549 | | Etotal =-15171.843 grad(E)=17.541 E(BOND)=955.183 E(ANGL)=524.593 | | E(DIHE)=1482.016 E(IMPR)=139.981 E(VDW )=1655.928 E(ELEC)=-19986.334 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=55.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13332.532 E(kin)=1716.736 temperature=128.128 | | Etotal =-15049.268 grad(E)=17.777 E(BOND)=971.101 E(ANGL)=538.583 | | E(DIHE)=1486.530 E(IMPR)=133.430 E(VDW )=1657.536 E(ELEC)=-19894.979 | | E(HARM)=0.000 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=57.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.683 E(kin)=20.440 temperature=1.525 | | Etotal =95.923 grad(E)=0.407 E(BOND)=18.314 E(ANGL)=19.846 | | E(DIHE)=2.381 E(IMPR)=6.397 E(VDW )=10.076 E(ELEC)=69.876 | | E(HARM)=0.000 E(CDIH)=0.433 E(NCS )=0.000 E(NOE )=3.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13544.355 E(kin)=1667.440 temperature=124.448 | | Etotal =-15211.795 grad(E)=17.217 E(BOND)=955.634 E(ANGL)=511.090 | | E(DIHE)=1479.971 E(IMPR)=130.749 E(VDW )=1718.912 E(ELEC)=-20064.037 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=55.038 | | 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)=-13522.168 E(kin)=1681.930 temperature=125.530 | | Etotal =-15204.098 grad(E)=17.311 E(BOND)=956.469 E(ANGL)=513.879 | | E(DIHE)=1481.428 E(IMPR)=132.840 E(VDW )=1689.859 E(ELEC)=-20034.823 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=55.310 | | 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)=22.809 E(kin)=12.728 temperature=0.950 | | Etotal =23.127 grad(E)=0.243 E(BOND)=14.227 E(ANGL)=10.491 | | E(DIHE)=2.439 E(IMPR)=3.900 E(VDW )=19.652 E(ELEC)=40.195 | | E(HARM)=0.000 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=2.475 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13427.350 E(kin)=1699.333 temperature=126.829 | | Etotal =-15126.683 grad(E)=17.544 E(BOND)=963.785 E(ANGL)=526.231 | | E(DIHE)=1483.979 E(IMPR)=133.135 E(VDW )=1673.697 E(ELEC)=-19964.901 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=56.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.366 E(kin)=24.346 temperature=1.817 | | Etotal =104.217 grad(E)=0.408 E(BOND)=17.956 E(ANGL)=20.113 | | E(DIHE)=3.510 E(IMPR)=5.306 E(VDW )=22.473 E(ELEC)=90.212 | | E(HARM)=0.000 E(CDIH)=0.449 E(NCS )=0.000 E(NOE )=3.364 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 541882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13594.568 E(kin)=1670.901 temperature=124.707 | | Etotal =-15265.469 grad(E)=17.176 E(BOND)=958.693 E(ANGL)=493.962 | | E(DIHE)=1480.957 E(IMPR)=130.105 E(VDW )=1713.783 E(ELEC)=-20101.710 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=58.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13570.895 E(kin)=1681.376 temperature=125.489 | | Etotal =-15252.272 grad(E)=17.159 E(BOND)=953.795 E(ANGL)=511.959 | | E(DIHE)=1477.997 E(IMPR)=125.800 E(VDW )=1729.453 E(ELEC)=-20108.632 | | E(HARM)=0.000 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=56.197 | | 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)=22.362 E(kin)=9.922 temperature=0.741 | | Etotal =23.031 grad(E)=0.109 E(BOND)=11.242 E(ANGL)=9.642 | | E(DIHE)=1.984 E(IMPR)=3.793 E(VDW )=12.141 E(ELEC)=33.169 | | E(HARM)=0.000 E(CDIH)=0.727 E(NCS )=0.000 E(NOE )=2.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13475.199 E(kin)=1693.347 temperature=126.382 | | Etotal =-15168.546 grad(E)=17.416 E(BOND)=960.455 E(ANGL)=521.474 | | E(DIHE)=1481.985 E(IMPR)=130.690 E(VDW )=1692.282 E(ELEC)=-20012.811 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=56.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.688 E(kin)=22.353 temperature=1.668 | | Etotal =104.511 grad(E)=0.385 E(BOND)=16.711 E(ANGL)=18.599 | | E(DIHE)=4.180 E(IMPR)=5.960 E(VDW )=32.812 E(ELEC)=101.897 | | E(HARM)=0.000 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=3.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13603.149 E(kin)=1674.757 temperature=124.995 | | Etotal =-15277.906 grad(E)=17.078 E(BOND)=938.389 E(ANGL)=501.033 | | E(DIHE)=1493.367 E(IMPR)=131.288 E(VDW )=1677.571 E(ELEC)=-20068.586 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=47.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13594.311 E(kin)=1675.912 temperature=125.081 | | Etotal =-15270.223 grad(E)=17.100 E(BOND)=946.707 E(ANGL)=510.621 | | E(DIHE)=1486.502 E(IMPR)=127.341 E(VDW )=1721.245 E(ELEC)=-20116.014 | | E(HARM)=0.000 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=51.935 | | 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)=9.379 E(kin)=10.049 temperature=0.750 | | Etotal =13.505 grad(E)=0.113 E(BOND)=16.786 E(ANGL)=9.160 | | E(DIHE)=5.189 E(IMPR)=4.332 E(VDW )=14.498 E(ELEC)=20.647 | | E(HARM)=0.000 E(CDIH)=0.844 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 200 steps ----------------------------- | E(kin)+E(total)=-13504.977 E(kin)=1688.989 temperature=126.057 | | Etotal =-15193.965 grad(E)=17.337 E(BOND)=957.018 E(ANGL)=518.760 | | E(DIHE)=1483.114 E(IMPR)=129.853 E(VDW )=1699.523 E(ELEC)=-20038.612 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=55.146 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.646 E(kin)=21.377 temperature=1.595 | | Etotal =100.876 grad(E)=0.364 E(BOND)=17.757 E(ANGL)=17.393 | | E(DIHE)=4.865 E(IMPR)=5.782 E(VDW )=31.895 E(ELEC)=99.453 | | E(HARM)=0.000 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=4.109 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : -0.00249 0.02488 -0.00506 ang. mom. [amu A/ps] : 116315.51376 -87319.28534 99352.37933 kin. ener. [Kcal/mol] : 0.17473 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-13898.245 E(kin)=1363.208 temperature=101.742 | | Etotal =-15261.453 grad(E)=17.161 E(BOND)=938.389 E(ANGL)=517.487 | | E(DIHE)=1493.367 E(IMPR)=131.288 E(VDW )=1677.571 E(ELEC)=-20068.586 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=47.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14236.745 E(kin)=1359.831 temperature=101.490 | | Etotal =-15596.576 grad(E)=15.474 E(BOND)=888.673 E(ANGL)=452.032 | | E(DIHE)=1481.719 E(IMPR)=112.237 E(VDW )=1756.995 E(ELEC)=-20345.088 | | E(HARM)=0.000 E(CDIH)=0.369 E(NCS )=0.000 E(NOE )=56.487 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14114.054 E(kin)=1380.817 temperature=103.057 | | Etotal =-15494.871 grad(E)=15.917 E(BOND)=894.753 E(ANGL)=475.644 | | E(DIHE)=1486.194 E(IMPR)=119.757 E(VDW )=1701.044 E(ELEC)=-20226.038 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=52.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.943 E(kin)=24.005 temperature=1.792 | | Etotal =87.321 grad(E)=0.356 E(BOND)=13.552 E(ANGL)=15.091 | | E(DIHE)=3.323 E(IMPR)=4.359 E(VDW )=23.501 E(ELEC)=79.279 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=2.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14335.143 E(kin)=1332.739 temperature=99.468 | | Etotal =-15667.883 grad(E)=15.243 E(BOND)=889.905 E(ANGL)=447.519 | | E(DIHE)=1482.258 E(IMPR)=110.105 E(VDW )=1836.575 E(ELEC)=-20489.906 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=53.371 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14302.300 E(kin)=1351.051 temperature=100.835 | | Etotal =-15653.351 grad(E)=15.398 E(BOND)=882.251 E(ANGL)=449.890 | | E(DIHE)=1479.344 E(IMPR)=116.141 E(VDW )=1813.387 E(ELEC)=-20450.809 | | E(HARM)=0.000 E(CDIH)=0.825 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.081 E(kin)=13.891 temperature=1.037 | | Etotal =24.607 grad(E)=0.191 E(BOND)=9.461 E(ANGL)=9.226 | | E(DIHE)=2.169 E(IMPR)=4.934 E(VDW )=23.193 E(ELEC)=37.899 | | E(HARM)=0.000 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=3.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14208.177 E(kin)=1365.934 temperature=101.946 | | Etotal =-15574.111 grad(E)=15.658 E(BOND)=888.502 E(ANGL)=462.767 | | E(DIHE)=1482.769 E(IMPR)=117.949 E(VDW )=1757.216 E(ELEC)=-20338.423 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=54.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.608 E(kin)=24.619 temperature=1.837 | | Etotal =101.952 grad(E)=0.386 E(BOND)=13.254 E(ANGL)=17.952 | | E(DIHE)=4.428 E(IMPR)=4.994 E(VDW )=60.831 E(ELEC)=128.418 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=3.136 | | 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 545000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14316.528 E(kin)=1351.020 temperature=100.833 | | Etotal =-15667.548 grad(E)=15.374 E(BOND)=884.934 E(ANGL)=438.827 | | E(DIHE)=1483.394 E(IMPR)=117.770 E(VDW )=1786.927 E(ELEC)=-20439.327 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=59.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14342.017 E(kin)=1338.253 temperature=99.880 | | Etotal =-15680.270 grad(E)=15.299 E(BOND)=879.579 E(ANGL)=447.972 | | E(DIHE)=1478.427 E(IMPR)=115.260 E(VDW )=1794.919 E(ELEC)=-20452.656 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=55.278 | | 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)=12.116 E(kin)=12.864 temperature=0.960 | | Etotal =18.356 grad(E)=0.148 E(BOND)=8.858 E(ANGL)=9.504 | | E(DIHE)=3.764 E(IMPR)=4.868 E(VDW )=14.336 E(ELEC)=17.660 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=3.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14252.791 E(kin)=1356.707 temperature=101.257 | | Etotal =-15609.497 grad(E)=15.538 E(BOND)=885.528 E(ANGL)=457.835 | | E(DIHE)=1481.322 E(IMPR)=117.053 E(VDW )=1769.783 E(ELEC)=-20376.501 | | E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=54.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.850 E(kin)=25.090 temperature=1.873 | | Etotal =97.705 grad(E)=0.368 E(BOND)=12.687 E(ANGL)=17.135 | | E(DIHE)=4.689 E(IMPR)=5.112 E(VDW )=53.398 E(ELEC)=118.312 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=3.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14317.256 E(kin)=1348.051 temperature=100.611 | | Etotal =-15665.307 grad(E)=15.353 E(BOND)=875.709 E(ANGL)=447.671 | | E(DIHE)=1490.421 E(IMPR)=123.852 E(VDW )=1803.655 E(ELEC)=-20460.980 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=53.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14330.080 E(kin)=1340.011 temperature=100.011 | | Etotal =-15670.091 grad(E)=15.320 E(BOND)=878.272 E(ANGL)=446.711 | | E(DIHE)=1486.554 E(IMPR)=116.730 E(VDW )=1795.929 E(ELEC)=-20450.005 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=54.939 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.289 E(kin)=11.451 temperature=0.855 | | Etotal =11.516 grad(E)=0.132 E(BOND)=7.101 E(ANGL)=8.774 | | E(DIHE)=1.755 E(IMPR)=4.561 E(VDW )=7.187 E(ELEC)=8.472 | | E(HARM)=0.000 E(CDIH)=0.250 E(NCS )=0.000 E(NOE )=4.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14272.113 E(kin)=1352.533 temperature=100.946 | | Etotal =-15624.646 grad(E)=15.484 E(BOND)=883.714 E(ANGL)=455.054 | | E(DIHE)=1482.630 E(IMPR)=116.972 E(VDW )=1776.320 E(ELEC)=-20394.877 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=54.663 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.441 E(kin)=23.605 temperature=1.762 | | Etotal =88.776 grad(E)=0.338 E(BOND)=11.967 E(ANGL)=16.206 | | E(DIHE)=4.732 E(IMPR)=4.982 E(VDW )=47.745 E(ELEC)=107.375 | | E(HARM)=0.000 E(CDIH)=0.467 E(NCS )=0.000 E(NOE )=3.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : -0.01047 0.01313 -0.00289 ang. mom. [amu A/ps] : -90217.14778 -46811.25685-197981.28345 kin. ener. [Kcal/mol] : 0.07799 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-14647.839 E(kin)=1017.469 temperature=75.938 | | Etotal =-15665.307 grad(E)=15.353 E(BOND)=875.709 E(ANGL)=447.671 | | E(DIHE)=1490.421 E(IMPR)=123.852 E(VDW )=1803.655 E(ELEC)=-20460.980 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=53.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15009.248 E(kin)=1014.103 temperature=75.687 | | Etotal =-16023.352 grad(E)=13.607 E(BOND)=804.687 E(ANGL)=389.322 | | E(DIHE)=1477.555 E(IMPR)=105.202 E(VDW )=1799.727 E(ELEC)=-20657.971 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=57.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14873.854 E(kin)=1048.994 temperature=78.291 | | Etotal =-15922.848 grad(E)=13.847 E(BOND)=817.874 E(ANGL)=404.508 | | E(DIHE)=1485.076 E(IMPR)=107.128 E(VDW )=1780.647 E(ELEC)=-20574.455 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=55.532 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.343 E(kin)=25.127 temperature=1.875 | | Etotal =96.379 grad(E)=0.465 E(BOND)=15.872 E(ANGL)=18.349 | | E(DIHE)=4.578 E(IMPR)=4.320 E(VDW )=13.637 E(ELEC)=67.984 | | E(HARM)=0.000 E(CDIH)=0.387 E(NCS )=0.000 E(NOE )=3.232 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15076.380 E(kin)=996.855 temperature=74.400 | | Etotal =-16073.235 grad(E)=13.292 E(BOND)=811.700 E(ANGL)=390.121 | | E(DIHE)=1479.031 E(IMPR)=105.262 E(VDW )=1934.462 E(ELEC)=-20843.956 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=49.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15050.445 E(kin)=1012.453 temperature=75.564 | | Etotal =-16062.897 grad(E)=13.287 E(BOND)=804.489 E(ANGL)=393.672 | | E(DIHE)=1476.056 E(IMPR)=103.639 E(VDW )=1873.451 E(ELEC)=-20769.725 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=54.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.725 E(kin)=11.395 temperature=0.850 | | Etotal =22.056 grad(E)=0.231 E(BOND)=10.166 E(ANGL)=7.573 | | E(DIHE)=2.117 E(IMPR)=3.009 E(VDW )=37.284 E(ELEC)=57.167 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=2.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14962.149 E(kin)=1030.723 temperature=76.927 | | Etotal =-15992.872 grad(E)=13.567 E(BOND)=811.182 E(ANGL)=399.090 | | E(DIHE)=1480.566 E(IMPR)=105.384 E(VDW )=1827.049 E(ELEC)=-20672.090 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=55.171 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.231 E(kin)=26.729 temperature=1.995 | | Etotal =98.950 grad(E)=0.462 E(BOND)=14.914 E(ANGL)=15.046 | | E(DIHE)=5.750 E(IMPR)=4.111 E(VDW )=54.233 E(ELEC)=116.093 | | E(HARM)=0.000 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=2.801 | | 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 549327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15092.991 E(kin)=1021.537 temperature=76.242 | | Etotal =-16114.527 grad(E)=12.900 E(BOND)=795.700 E(ANGL)=378.088 | | E(DIHE)=1480.785 E(IMPR)=97.159 E(VDW )=1894.914 E(ELEC)=-20818.893 | | E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=56.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15084.973 E(kin)=1007.385 temperature=75.186 | | Etotal =-16092.358 grad(E)=13.173 E(BOND)=803.214 E(ANGL)=388.798 | | E(DIHE)=1476.229 E(IMPR)=105.702 E(VDW )=1928.835 E(ELEC)=-20850.526 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=54.400 | | 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)=8.511 E(kin)=8.695 temperature=0.649 | | Etotal =11.785 grad(E)=0.145 E(BOND)=9.337 E(ANGL)=6.485 | | E(DIHE)=2.275 E(IMPR)=3.998 E(VDW )=14.290 E(ELEC)=14.957 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=2.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15003.090 E(kin)=1022.944 temperature=76.347 | | Etotal =-16026.034 grad(E)=13.436 E(BOND)=808.526 E(ANGL)=395.659 | | E(DIHE)=1479.120 E(IMPR)=105.490 E(VDW )=1860.978 E(ELEC)=-20731.569 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=54.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.077 E(kin)=24.950 temperature=1.862 | | Etotal =93.665 grad(E)=0.428 E(BOND)=13.837 E(ANGL)=13.729 | | E(DIHE)=5.286 E(IMPR)=4.076 E(VDW )=65.811 E(ELEC)=127.024 | | E(HARM)=0.000 E(CDIH)=0.449 E(NCS )=0.000 E(NOE )=2.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15059.940 E(kin)=999.106 temperature=74.568 | | Etotal =-16059.046 grad(E)=13.368 E(BOND)=805.994 E(ANGL)=396.609 | | E(DIHE)=1481.366 E(IMPR)=103.993 E(VDW )=1827.135 E(ELEC)=-20727.436 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=52.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15074.422 E(kin)=1000.555 temperature=74.676 | | Etotal =-16074.976 grad(E)=13.216 E(BOND)=800.510 E(ANGL)=394.873 | | E(DIHE)=1480.661 E(IMPR)=101.146 E(VDW )=1868.568 E(ELEC)=-20774.147 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=52.484 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.020 E(kin)=7.356 temperature=0.549 | | Etotal =11.696 grad(E)=0.091 E(BOND)=8.987 E(ANGL)=5.908 | | E(DIHE)=2.132 E(IMPR)=3.136 E(VDW )=24.804 E(ELEC)=32.540 | | E(HARM)=0.000 E(CDIH)=0.301 E(NCS )=0.000 E(NOE )=1.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15020.923 E(kin)=1017.347 temperature=75.929 | | Etotal =-16038.270 grad(E)=13.381 E(BOND)=806.522 E(ANGL)=395.463 | | E(DIHE)=1479.505 E(IMPR)=104.404 E(VDW )=1862.875 E(ELEC)=-20742.213 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=54.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.656 E(kin)=23.967 temperature=1.789 | | Etotal =84.043 grad(E)=0.386 E(BOND)=13.260 E(ANGL)=12.255 | | E(DIHE)=4.748 E(IMPR)=4.296 E(VDW )=58.421 E(ELEC)=112.721 | | E(HARM)=0.000 E(CDIH)=0.418 E(NCS )=0.000 E(NOE )=2.831 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : -0.00366 -0.00752 -0.00191 ang. mom. [amu A/ps] : 80235.57521 120703.39653 33717.44852 kin. ener. [Kcal/mol] : 0.01977 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-15391.634 E(kin)=667.412 temperature=49.812 | | Etotal =-16059.046 grad(E)=13.368 E(BOND)=805.994 E(ANGL)=396.609 | | E(DIHE)=1481.366 E(IMPR)=103.993 E(VDW )=1827.135 E(ELEC)=-20727.436 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=52.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15751.441 E(kin)=689.548 temperature=51.464 | | Etotal =-16440.989 grad(E)=11.116 E(BOND)=734.291 E(ANGL)=326.042 | | E(DIHE)=1477.619 E(IMPR)=87.781 E(VDW )=1902.767 E(ELEC)=-21021.503 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=51.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15617.160 E(kin)=714.256 temperature=53.308 | | Etotal =-16331.416 grad(E)=11.551 E(BOND)=749.970 E(ANGL)=345.319 | | E(DIHE)=1479.878 E(IMPR)=91.227 E(VDW )=1856.551 E(ELEC)=-20905.775 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=50.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.624 E(kin)=24.401 temperature=1.821 | | Etotal =94.811 grad(E)=0.533 E(BOND)=15.664 E(ANGL)=15.993 | | E(DIHE)=2.429 E(IMPR)=2.744 E(VDW )=32.177 E(ELEC)=100.191 | | E(HARM)=0.000 E(CDIH)=0.277 E(NCS )=0.000 E(NOE )=1.161 | | 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 550592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15797.032 E(kin)=672.126 temperature=50.164 | | Etotal =-16469.158 grad(E)=10.856 E(BOND)=738.270 E(ANGL)=320.115 | | E(DIHE)=1475.334 E(IMPR)=86.593 E(VDW )=1952.597 E(ELEC)=-21088.635 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=45.912 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15783.237 E(kin)=674.886 temperature=50.370 | | Etotal =-16458.124 grad(E)=10.924 E(BOND)=736.679 E(ANGL)=330.255 | | E(DIHE)=1474.778 E(IMPR)=90.574 E(VDW )=1936.977 E(ELEC)=-21078.105 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=50.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.695 E(kin)=7.406 temperature=0.553 | | Etotal =10.005 grad(E)=0.190 E(BOND)=11.286 E(ANGL)=7.055 | | E(DIHE)=1.709 E(IMPR)=2.572 E(VDW )=14.686 E(ELEC)=23.474 | | E(HARM)=0.000 E(CDIH)=0.311 E(NCS )=0.000 E(NOE )=1.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15700.199 E(kin)=694.571 temperature=51.839 | | Etotal =-16394.770 grad(E)=11.238 E(BOND)=743.325 E(ANGL)=337.787 | | E(DIHE)=1477.328 E(IMPR)=90.901 E(VDW )=1896.764 E(ELEC)=-20991.940 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=50.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.303 E(kin)=26.695 temperature=1.992 | | Etotal =92.511 grad(E)=0.508 E(BOND)=15.183 E(ANGL)=14.474 | | E(DIHE)=3.303 E(IMPR)=2.679 E(VDW )=47.356 E(ELEC)=112.779 | | E(HARM)=0.000 E(CDIH)=0.353 E(NCS )=0.000 E(NOE )=1.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15797.078 E(kin)=674.247 temperature=50.322 | | Etotal =-16471.325 grad(E)=10.874 E(BOND)=733.422 E(ANGL)=325.913 | | E(DIHE)=1476.897 E(IMPR)=91.753 E(VDW )=1886.270 E(ELEC)=-21040.270 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=53.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15799.411 E(kin)=669.986 temperature=50.004 | | Etotal =-16469.397 grad(E)=10.862 E(BOND)=735.073 E(ANGL)=326.808 | | E(DIHE)=1475.442 E(IMPR)=89.755 E(VDW )=1921.701 E(ELEC)=-21070.886 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=52.030 | | 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)=2.650 E(kin)=5.470 temperature=0.408 | | Etotal =5.896 grad(E)=0.131 E(BOND)=9.979 E(ANGL)=6.123 | | E(DIHE)=1.793 E(IMPR)=2.267 E(VDW )=22.127 E(ELEC)=24.671 | | E(HARM)=0.000 E(CDIH)=0.249 E(NCS )=0.000 E(NOE )=3.245 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15733.269 E(kin)=686.376 temperature=51.227 | | Etotal =-16419.646 grad(E)=11.113 E(BOND)=740.574 E(ANGL)=334.127 | | E(DIHE)=1476.699 E(IMPR)=90.519 E(VDW )=1905.076 E(ELEC)=-21018.255 | | E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=50.874 | | 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)=105.133 E(kin)=24.887 temperature=1.857 | | Etotal =83.395 grad(E)=0.458 E(BOND)=14.213 E(ANGL)=13.377 | | E(DIHE)=3.022 E(IMPR)=2.606 E(VDW )=42.385 E(ELEC)=100.335 | | E(HARM)=0.000 E(CDIH)=0.325 E(NCS )=0.000 E(NOE )=2.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15772.011 E(kin)=664.613 temperature=49.603 | | Etotal =-16436.623 grad(E)=11.263 E(BOND)=739.248 E(ANGL)=346.497 | | E(DIHE)=1478.076 E(IMPR)=98.273 E(VDW )=1870.800 E(ELEC)=-21024.130 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=53.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15790.064 E(kin)=666.892 temperature=49.773 | | Etotal =-16456.956 grad(E)=10.905 E(BOND)=734.246 E(ANGL)=327.996 | | E(DIHE)=1477.578 E(IMPR)=92.605 E(VDW )=1876.215 E(ELEC)=-21018.696 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=52.238 | | 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)=7.614 E(kin)=5.697 temperature=0.425 | | Etotal =10.759 grad(E)=0.153 E(BOND)=9.541 E(ANGL)=8.479 | | E(DIHE)=2.038 E(IMPR)=2.946 E(VDW )=9.892 E(ELEC)=17.214 | | E(HARM)=0.000 E(CDIH)=0.240 E(NCS )=0.000 E(NOE )=1.172 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15747.468 E(kin)=681.505 temperature=50.864 | | Etotal =-16428.973 grad(E)=11.061 E(BOND)=738.992 E(ANGL)=332.594 | | E(DIHE)=1476.919 E(IMPR)=91.040 E(VDW )=1897.861 E(ELEC)=-21018.366 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=51.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.387 E(kin)=23.320 temperature=1.740 | | Etotal =74.202 grad(E)=0.414 E(BOND)=13.482 E(ANGL)=12.619 | | E(DIHE)=2.834 E(IMPR)=2.842 E(VDW )=39.089 E(ELEC)=87.318 | | E(HARM)=0.000 E(CDIH)=0.310 E(NCS )=0.000 E(NOE )=2.247 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 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: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 SELRPN: 532 atoms have been selected out of 4495 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 SELRPN: 4495 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 SELRPN: 2 atoms have been selected out of 4495 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: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 SELRPN: 6 atoms have been selected out of 4495 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: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 SELRPN: 1 atoms have been selected out of 4495 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 62 atoms have been selected out of 4495 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 SELRPN: 67 atoms have been selected out of 4495 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4495 atoms have been selected out of 4495 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= 13485 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 velocity [A/ps] : -0.00671 -0.00227 -0.00474 ang. mom. [amu A/ps] : 3764.88176 42785.78805 1753.23284 kin. ener. [Kcal/mol] : 0.01953 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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)=-16111.131 E(kin)=325.492 temperature=24.293 | | Etotal =-16436.623 grad(E)=11.263 E(BOND)=739.248 E(ANGL)=346.497 | | E(DIHE)=1478.076 E(IMPR)=98.273 E(VDW )=1870.800 E(ELEC)=-21024.130 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=53.916 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16461.291 E(kin)=351.141 temperature=26.207 | | Etotal =-16812.432 grad(E)=7.775 E(BOND)=658.198 E(ANGL)=267.345 | | E(DIHE)=1476.461 E(IMPR)=81.123 E(VDW )=1922.965 E(ELEC)=-21268.405 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=49.385 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16331.821 E(kin)=378.068 temperature=28.217 | | Etotal =-16709.889 grad(E)=8.445 E(BOND)=668.959 E(ANGL)=280.557 | | E(DIHE)=1475.195 E(IMPR)=83.380 E(VDW )=1872.061 E(ELEC)=-21141.178 | | E(HARM)=0.000 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=50.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.629 E(kin)=25.258 temperature=1.885 | | Etotal =91.161 grad(E)=0.793 E(BOND)=13.485 E(ANGL)=16.664 | | E(DIHE)=1.462 E(IMPR)=4.626 E(VDW )=24.320 E(ELEC)=81.037 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=2.478 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 552169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16511.155 E(kin)=338.268 temperature=25.246 | | Etotal =-16849.423 grad(E)=7.286 E(BOND)=660.272 E(ANGL)=254.116 | | E(DIHE)=1474.278 E(IMPR)=80.581 E(VDW )=2010.905 E(ELEC)=-21379.051 | | E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=49.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16492.952 E(kin)=340.675 temperature=25.426 | | Etotal =-16833.627 grad(E)=7.604 E(BOND)=659.972 E(ANGL)=264.473 | | E(DIHE)=1475.447 E(IMPR)=81.044 E(VDW )=1974.924 E(ELEC)=-21340.663 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=50.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.211 E(kin)=9.050 temperature=0.675 | | Etotal =14.081 grad(E)=0.408 E(BOND)=8.439 E(ANGL)=7.744 | | E(DIHE)=1.515 E(IMPR)=1.178 E(VDW )=23.211 E(ELEC)=34.581 | | E(HARM)=0.000 E(CDIH)=0.166 E(NCS )=0.000 E(NOE )=1.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16412.387 E(kin)=359.371 temperature=26.821 | | Etotal =-16771.758 grad(E)=8.024 E(BOND)=664.466 E(ANGL)=272.515 | | E(DIHE)=1475.321 E(IMPR)=82.212 E(VDW )=1923.492 E(ELEC)=-21240.920 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=50.506 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.706 E(kin)=26.636 temperature=1.988 | | Etotal =89.901 grad(E)=0.758 E(BOND)=12.113 E(ANGL)=15.281 | | E(DIHE)=1.494 E(IMPR)=3.572 E(VDW )=56.660 E(ELEC)=117.601 | | E(HARM)=0.000 E(CDIH)=0.213 E(NCS )=0.000 E(NOE )=1.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16511.112 E(kin)=344.119 temperature=25.683 | | Etotal =-16855.231 grad(E)=7.285 E(BOND)=645.397 E(ANGL)=260.985 | | E(DIHE)=1472.573 E(IMPR)=78.918 E(VDW )=1973.865 E(ELEC)=-21338.347 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=50.888 | | 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)=-16511.497 E(kin)=335.181 temperature=25.016 | | Etotal =-16846.678 grad(E)=7.509 E(BOND)=657.887 E(ANGL)=268.619 | | E(DIHE)=1471.431 E(IMPR)=79.590 E(VDW )=2006.294 E(ELEC)=-21380.753 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=49.692 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=0.830 E(kin)=5.452 temperature=0.407 | | Etotal =5.516 grad(E)=0.208 E(BOND)=6.151 E(ANGL)=4.881 | | E(DIHE)=1.252 E(IMPR)=1.663 E(VDW )=16.389 E(ELEC)=17.487 | | E(HARM)=0.000 E(CDIH)=0.156 E(NCS )=0.000 E(NOE )=0.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16445.423 E(kin)=351.308 temperature=26.220 | | Etotal =-16796.731 grad(E)=7.852 E(BOND)=662.273 E(ANGL)=271.216 | | E(DIHE)=1474.024 E(IMPR)=81.338 E(VDW )=1951.093 E(ELEC)=-21287.531 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=50.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=102.479 E(kin)=24.758 temperature=1.848 | | Etotal =81.520 grad(E)=0.676 E(BOND)=10.956 E(ANGL)=12.922 | | E(DIHE)=2.318 E(IMPR)=3.310 E(VDW )=61.264 E(ELEC)=116.906 | | E(HARM)=0.000 E(CDIH)=0.200 E(NCS )=0.000 E(NOE )=1.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16495.641 E(kin)=327.521 temperature=24.444 | | Etotal =-16823.162 grad(E)=7.775 E(BOND)=660.657 E(ANGL)=271.403 | | E(DIHE)=1476.888 E(IMPR)=79.344 E(VDW )=1948.053 E(ELEC)=-21310.895 | | E(HARM)=0.000 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=50.971 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16508.084 E(kin)=332.880 temperature=24.844 | | Etotal =-16840.964 grad(E)=7.531 E(BOND)=654.835 E(ANGL)=267.686 | | E(DIHE)=1476.381 E(IMPR)=77.211 E(VDW )=1955.536 E(ELEC)=-21322.913 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=49.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.905 E(kin)=3.703 temperature=0.276 | | Etotal =7.417 grad(E)=0.126 E(BOND)=6.085 E(ANGL)=4.235 | | E(DIHE)=1.598 E(IMPR)=1.730 E(VDW )=12.404 E(ELEC)=16.994 | | E(HARM)=0.000 E(CDIH)=0.211 E(NCS )=0.000 E(NOE )=1.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16461.089 E(kin)=346.701 temperature=25.876 | | Etotal =-16807.789 grad(E)=7.772 E(BOND)=660.413 E(ANGL)=270.334 | | E(DIHE)=1474.613 E(IMPR)=80.306 E(VDW )=1952.204 E(ELEC)=-21296.377 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=50.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.837 E(kin)=22.952 temperature=1.713 | | Etotal =73.245 grad(E)=0.605 E(BOND)=10.472 E(ANGL)=11.492 | | E(DIHE)=2.389 E(IMPR)=3.487 E(VDW )=53.452 E(ELEC)=102.748 | | E(HARM)=0.000 E(CDIH)=0.208 E(NCS )=0.000 E(NOE )=1.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.58383 -1.52463 -23.74587 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= 13485 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16823.162 grad(E)=7.775 E(BOND)=660.657 E(ANGL)=271.403 | | E(DIHE)=1476.888 E(IMPR)=79.344 E(VDW )=1948.053 E(ELEC)=-21310.895 | | E(HARM)=0.000 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=50.971 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16830.783 grad(E)=7.469 E(BOND)=657.110 E(ANGL)=267.821 | | E(DIHE)=1476.880 E(IMPR)=78.859 E(VDW )=1947.885 E(ELEC)=-21310.734 | | E(HARM)=0.000 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=50.975 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16885.534 grad(E)=4.969 E(BOND)=629.965 E(ANGL)=243.266 | | E(DIHE)=1476.851 E(IMPR)=75.700 E(VDW )=1946.478 E(ELEC)=-21309.298 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=51.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16921.417 grad(E)=4.086 E(BOND)=603.587 E(ANGL)=233.252 | | E(DIHE)=1476.992 E(IMPR)=75.319 E(VDW )=1944.544 E(ELEC)=-21306.887 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=51.082 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16938.909 grad(E)=5.817 E(BOND)=586.125 E(ANGL)=228.989 | | E(DIHE)=1476.544 E(IMPR)=83.778 E(VDW )=1942.742 E(ELEC)=-21308.685 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=51.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16941.435 grad(E)=4.160 E(BOND)=589.255 E(ANGL)=229.806 | | E(DIHE)=1476.639 E(IMPR)=76.257 E(VDW )=1943.183 E(ELEC)=-21308.214 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=51.032 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16965.430 grad(E)=2.004 E(BOND)=581.486 E(ANGL)=224.102 | | E(DIHE)=1476.444 E(IMPR)=71.536 E(VDW )=1941.642 E(ELEC)=-21312.037 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=50.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-16966.413 grad(E)=2.276 E(BOND)=581.932 E(ANGL)=223.660 | | E(DIHE)=1476.414 E(IMPR)=71.903 E(VDW )=1941.315 E(ELEC)=-21312.986 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=50.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16974.590 grad(E)=2.302 E(BOND)=580.668 E(ANGL)=221.875 | | E(DIHE)=1476.441 E(IMPR)=71.669 E(VDW )=1940.111 E(ELEC)=-21316.649 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=50.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16974.662 grad(E)=2.527 E(BOND)=580.663 E(ANGL)=221.762 | | E(DIHE)=1476.453 E(IMPR)=72.202 E(VDW )=1939.993 E(ELEC)=-21317.025 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=50.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16986.138 grad(E)=1.872 E(BOND)=579.686 E(ANGL)=219.792 | | E(DIHE)=1476.580 E(IMPR)=70.777 E(VDW )=1938.148 E(ELEC)=-21322.297 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=50.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16988.214 grad(E)=2.609 E(BOND)=580.861 E(ANGL)=219.447 | | E(DIHE)=1476.683 E(IMPR)=72.284 E(VDW )=1937.066 E(ELEC)=-21325.677 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=50.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-16999.903 grad(E)=2.546 E(BOND)=582.626 E(ANGL)=217.442 | | E(DIHE)=1476.264 E(IMPR)=73.305 E(VDW )=1934.072 E(ELEC)=-21334.239 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=50.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17000.129 grad(E)=2.215 E(BOND)=581.998 E(ANGL)=217.455 | | E(DIHE)=1476.277 E(IMPR)=72.278 E(VDW )=1934.394 E(ELEC)=-21333.209 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=50.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17011.724 grad(E)=1.840 E(BOND)=581.326 E(ANGL)=215.809 | | E(DIHE)=1476.360 E(IMPR)=71.265 E(VDW )=1932.349 E(ELEC)=-21339.271 | | E(HARM)=0.000 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=50.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-17013.344 grad(E)=2.569 E(BOND)=582.655 E(ANGL)=215.797 | | E(DIHE)=1476.465 E(IMPR)=72.493 E(VDW )=1931.411 E(ELEC)=-21342.507 | | E(HARM)=0.000 E(CDIH)=0.348 E(NCS )=0.000 E(NOE )=49.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-17026.415 grad(E)=3.231 E(BOND)=582.606 E(ANGL)=216.257 | | E(DIHE)=1476.120 E(IMPR)=73.792 E(VDW )=1929.190 E(ELEC)=-21354.632 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=49.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-17026.416 grad(E)=3.194 E(BOND)=582.577 E(ANGL)=216.230 | | E(DIHE)=1476.123 E(IMPR)=73.689 E(VDW )=1929.209 E(ELEC)=-21354.496 | | E(HARM)=0.000 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=49.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17038.803 grad(E)=2.652 E(BOND)=583.717 E(ANGL)=218.668 | | E(DIHE)=1475.836 E(IMPR)=72.553 E(VDW )=1927.801 E(ELEC)=-21367.562 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=49.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17038.837 grad(E)=2.514 E(BOND)=583.510 E(ANGL)=218.453 | | E(DIHE)=1475.845 E(IMPR)=72.241 E(VDW )=1927.844 E(ELEC)=-21366.915 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=49.526 | | E(COUP)=0.000 E(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 =-17049.203 grad(E)=1.578 E(BOND)=583.424 E(ANGL)=217.756 | | E(DIHE)=1475.441 E(IMPR)=71.062 E(VDW )=1927.109 E(ELEC)=-21373.811 | | E(HARM)=0.000 E(CDIH)=0.499 E(NCS )=0.000 E(NOE )=49.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-17050.624 grad(E)=2.015 E(BOND)=584.791 E(ANGL)=217.942 | | E(DIHE)=1475.242 E(IMPR)=72.309 E(VDW )=1926.896 E(ELEC)=-21377.454 | | E(HARM)=0.000 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=49.212 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-17055.480 grad(E)=2.365 E(BOND)=585.587 E(ANGL)=215.483 | | E(DIHE)=1475.496 E(IMPR)=72.994 E(VDW )=1926.828 E(ELEC)=-21381.195 | | E(HARM)=0.000 E(CDIH)=0.317 E(NCS )=0.000 E(NOE )=49.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-17056.195 grad(E)=1.658 E(BOND)=584.910 E(ANGL)=215.863 | | E(DIHE)=1475.417 E(IMPR)=71.624 E(VDW )=1926.801 E(ELEC)=-21380.215 | | E(HARM)=0.000 E(CDIH)=0.343 E(NCS )=0.000 E(NOE )=49.062 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17060.837 grad(E)=1.403 E(BOND)=583.634 E(ANGL)=214.158 | | E(DIHE)=1475.540 E(IMPR)=71.000 E(VDW )=1926.751 E(ELEC)=-21381.238 | | E(HARM)=0.000 E(CDIH)=0.357 E(NCS )=0.000 E(NOE )=48.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17061.097 grad(E)=1.756 E(BOND)=583.490 E(ANGL)=213.799 | | E(DIHE)=1475.584 E(IMPR)=71.513 E(VDW )=1926.761 E(ELEC)=-21381.541 | | E(HARM)=0.000 E(CDIH)=0.365 E(NCS )=0.000 E(NOE )=48.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17067.876 grad(E)=1.384 E(BOND)=581.820 E(ANGL)=212.868 | | E(DIHE)=1475.573 E(IMPR)=70.374 E(VDW )=1926.706 E(ELEC)=-21384.414 | | E(HARM)=0.000 E(CDIH)=0.432 E(NCS )=0.000 E(NOE )=48.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17069.042 grad(E)=1.959 E(BOND)=581.623 E(ANGL)=212.886 | | E(DIHE)=1475.591 E(IMPR)=71.094 E(VDW )=1926.794 E(ELEC)=-21386.185 | | E(HARM)=0.000 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=48.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17074.929 grad(E)=2.552 E(BOND)=581.334 E(ANGL)=214.628 | | E(DIHE)=1474.732 E(IMPR)=71.771 E(VDW )=1927.535 E(ELEC)=-21393.670 | | E(HARM)=0.000 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=48.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-17075.352 grad(E)=1.987 E(BOND)=581.036 E(ANGL)=214.036 | | E(DIHE)=1474.890 E(IMPR)=70.678 E(VDW )=1927.326 E(ELEC)=-21392.136 | | E(HARM)=0.000 E(CDIH)=0.436 E(NCS )=0.000 E(NOE )=48.380 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17079.104 grad(E)=2.200 E(BOND)=581.623 E(ANGL)=215.571 | | E(DIHE)=1474.317 E(IMPR)=71.243 E(VDW )=1928.443 E(ELEC)=-21398.754 | | E(HARM)=0.000 E(CDIH)=0.379 E(NCS )=0.000 E(NOE )=48.073 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17079.843 grad(E)=1.458 E(BOND)=581.042 E(ANGL)=214.912 | | E(DIHE)=1474.474 E(IMPR)=69.960 E(VDW )=1928.075 E(ELEC)=-21396.849 | | E(HARM)=0.000 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=48.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17083.329 grad(E)=0.979 E(BOND)=580.341 E(ANGL)=214.422 | | E(DIHE)=1474.311 E(IMPR)=69.421 E(VDW )=1928.526 E(ELEC)=-21398.831 | | E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=48.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17084.163 grad(E)=1.323 E(BOND)=580.394 E(ANGL)=214.376 | | E(DIHE)=1474.215 E(IMPR)=69.854 E(VDW )=1928.930 E(ELEC)=-21400.379 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=48.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17088.738 grad(E)=1.318 E(BOND)=579.765 E(ANGL)=213.352 | | E(DIHE)=1474.204 E(IMPR)=69.867 E(VDW )=1929.952 E(ELEC)=-21404.348 | | E(HARM)=0.000 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=47.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17089.149 grad(E)=1.769 E(BOND)=579.890 E(ANGL)=213.191 | | E(DIHE)=1474.226 E(IMPR)=70.581 E(VDW )=1930.411 E(ELEC)=-21405.936 | | E(HARM)=0.000 E(CDIH)=0.498 E(NCS )=0.000 E(NOE )=47.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17093.514 grad(E)=2.003 E(BOND)=581.709 E(ANGL)=213.449 | | E(DIHE)=1474.124 E(IMPR)=70.675 E(VDW )=1932.293 E(ELEC)=-21414.246 | | E(HARM)=0.000 E(CDIH)=0.448 E(NCS )=0.000 E(NOE )=48.034 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17093.582 grad(E)=1.771 E(BOND)=581.412 E(ANGL)=213.350 | | E(DIHE)=1474.133 E(IMPR)=70.305 E(VDW )=1932.068 E(ELEC)=-21413.331 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=48.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17098.476 grad(E)=1.397 E(BOND)=583.855 E(ANGL)=214.178 | | E(DIHE)=1473.877 E(IMPR)=69.707 E(VDW )=1933.988 E(ELEC)=-21422.585 | | E(HARM)=0.000 E(CDIH)=0.403 E(NCS )=0.000 E(NOE )=48.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17098.528 grad(E)=1.545 E(BOND)=584.244 E(ANGL)=214.350 | | E(DIHE)=1473.854 E(IMPR)=69.929 E(VDW )=1934.229 E(ELEC)=-21423.646 | | E(HARM)=0.000 E(CDIH)=0.399 E(NCS )=0.000 E(NOE )=48.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17103.150 grad(E)=1.192 E(BOND)=585.491 E(ANGL)=214.796 | | E(DIHE)=1473.506 E(IMPR)=68.966 E(VDW )=1936.259 E(ELEC)=-21430.831 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=48.207 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17103.411 grad(E)=1.478 E(BOND)=586.195 E(ANGL)=215.127 | | E(DIHE)=1473.411 E(IMPR)=69.211 E(VDW )=1936.914 E(ELEC)=-21432.982 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=48.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17106.123 grad(E)=2.065 E(BOND)=585.791 E(ANGL)=214.283 | | E(DIHE)=1473.546 E(IMPR)=69.788 E(VDW )=1939.511 E(ELEC)=-21438.041 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=48.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17106.625 grad(E)=1.418 E(BOND)=585.676 E(ANGL)=214.362 | | E(DIHE)=1473.501 E(IMPR)=68.798 E(VDW )=1938.741 E(ELEC)=-21436.616 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=48.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17110.314 grad(E)=0.910 E(BOND)=584.490 E(ANGL)=212.904 | | E(DIHE)=1473.662 E(IMPR)=68.068 E(VDW )=1940.526 E(ELEC)=-21438.984 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=48.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17110.562 grad(E)=1.117 E(BOND)=584.410 E(ANGL)=212.621 | | E(DIHE)=1473.727 E(IMPR)=68.231 E(VDW )=1941.159 E(ELEC)=-21439.769 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=48.479 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17113.401 grad(E)=1.126 E(BOND)=584.282 E(ANGL)=212.330 | | E(DIHE)=1473.651 E(IMPR)=68.157 E(VDW )=1942.683 E(ELEC)=-21443.514 | | E(HARM)=0.000 E(CDIH)=0.498 E(NCS )=0.000 E(NOE )=48.513 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-17113.476 grad(E)=1.324 E(BOND)=584.391 E(ANGL)=212.364 | | E(DIHE)=1473.639 E(IMPR)=68.362 E(VDW )=1942.986 E(ELEC)=-21444.226 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=48.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17115.164 grad(E)=1.848 E(BOND)=584.723 E(ANGL)=212.734 | | E(DIHE)=1473.565 E(IMPR)=68.998 E(VDW )=1944.759 E(ELEC)=-21448.953 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=48.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17115.527 grad(E)=1.240 E(BOND)=584.487 E(ANGL)=212.535 | | E(DIHE)=1473.583 E(IMPR)=68.201 E(VDW )=1944.216 E(ELEC)=-21447.556 | | E(HARM)=0.000 E(CDIH)=0.481 E(NCS )=0.000 E(NOE )=48.526 | | E(COUP)=0.000 E(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 =-17118.200 grad(E)=0.840 E(BOND)=583.691 E(ANGL)=212.161 | | E(DIHE)=1473.629 E(IMPR)=67.862 E(VDW )=1945.278 E(ELEC)=-21449.862 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=48.518 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-17119.036 grad(E)=1.137 E(BOND)=583.479 E(ANGL)=212.151 | | E(DIHE)=1473.684 E(IMPR)=68.253 E(VDW )=1946.354 E(ELEC)=-21452.053 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=48.517 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17121.671 grad(E)=1.253 E(BOND)=581.680 E(ANGL)=211.082 | | E(DIHE)=1473.659 E(IMPR)=68.365 E(VDW )=1948.311 E(ELEC)=-21453.890 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=48.560 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17121.702 grad(E)=1.126 E(BOND)=581.781 E(ANGL)=211.132 | | E(DIHE)=1473.658 E(IMPR)=68.209 E(VDW )=1948.112 E(ELEC)=-21453.713 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=48.555 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17123.409 grad(E)=1.450 E(BOND)=581.402 E(ANGL)=210.953 | | E(DIHE)=1473.558 E(IMPR)=68.581 E(VDW )=1949.918 E(ELEC)=-21457.000 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=48.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-17123.643 grad(E)=1.037 E(BOND)=581.355 E(ANGL)=210.908 | | E(DIHE)=1473.581 E(IMPR)=68.072 E(VDW )=1949.437 E(ELEC)=-21456.154 | | E(HARM)=0.000 E(CDIH)=0.526 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17125.563 grad(E)=0.806 E(BOND)=582.182 E(ANGL)=211.436 | | E(DIHE)=1473.254 E(IMPR)=67.870 E(VDW )=1950.601 E(ELEC)=-21460.159 | | E(HARM)=0.000 E(CDIH)=0.526 E(NCS )=0.000 E(NOE )=48.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17125.618 grad(E)=0.944 E(BOND)=582.434 E(ANGL)=211.597 | | E(DIHE)=1473.191 E(IMPR)=68.004 E(VDW )=1950.842 E(ELEC)=-21460.959 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=48.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17127.550 grad(E)=0.928 E(BOND)=583.812 E(ANGL)=212.056 | | E(DIHE)=1473.022 E(IMPR)=67.903 E(VDW )=1952.172 E(ELEC)=-21465.894 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=48.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17127.615 grad(E)=1.113 E(BOND)=584.205 E(ANGL)=212.219 | | E(DIHE)=1472.988 E(IMPR)=68.071 E(VDW )=1952.474 E(ELEC)=-21466.977 | | E(HARM)=0.000 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=48.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17129.445 grad(E)=1.282 E(BOND)=585.614 E(ANGL)=212.021 | | E(DIHE)=1472.830 E(IMPR)=68.419 E(VDW )=1954.217 E(ELEC)=-21472.005 | | E(HARM)=0.000 E(CDIH)=0.509 E(NCS )=0.000 E(NOE )=48.949 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17129.458 grad(E)=1.180 E(BOND)=585.478 E(ANGL)=212.017 | | E(DIHE)=1472.841 E(IMPR)=68.293 E(VDW )=1954.078 E(ELEC)=-21471.619 | | E(HARM)=0.000 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=48.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17131.557 grad(E)=0.841 E(BOND)=586.203 E(ANGL)=211.287 | | E(DIHE)=1472.844 E(IMPR)=68.056 E(VDW )=1955.820 E(ELEC)=-21475.200 | | E(HARM)=0.000 E(CDIH)=0.460 E(NCS )=0.000 E(NOE )=48.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17131.598 grad(E)=0.957 E(BOND)=586.388 E(ANGL)=211.221 | | E(DIHE)=1472.846 E(IMPR)=68.179 E(VDW )=1956.109 E(ELEC)=-21475.774 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=48.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17133.388 grad(E)=0.697 E(BOND)=586.436 E(ANGL)=210.902 | | E(DIHE)=1472.689 E(IMPR)=67.851 E(VDW )=1957.536 E(ELEC)=-21478.209 | | E(HARM)=0.000 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=48.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17133.528 grad(E)=0.886 E(BOND)=586.610 E(ANGL)=210.875 | | E(DIHE)=1472.635 E(IMPR)=67.977 E(VDW )=1958.079 E(ELEC)=-21479.106 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=48.911 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17135.174 grad(E)=1.012 E(BOND)=586.977 E(ANGL)=210.911 | | E(DIHE)=1472.417 E(IMPR)=68.316 E(VDW )=1959.984 E(ELEC)=-21483.174 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=48.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17135.174 grad(E)=1.008 E(BOND)=586.974 E(ANGL)=210.909 | | E(DIHE)=1472.418 E(IMPR)=68.311 E(VDW )=1959.975 E(ELEC)=-21483.157 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=48.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17136.517 grad(E)=1.160 E(BOND)=586.980 E(ANGL)=211.219 | | E(DIHE)=1472.304 E(IMPR)=68.594 E(VDW )=1962.116 E(ELEC)=-21487.108 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=48.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17136.564 grad(E)=0.968 E(BOND)=586.933 E(ANGL)=211.138 | | E(DIHE)=1472.321 E(IMPR)=68.385 E(VDW )=1961.777 E(ELEC)=-21486.496 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=48.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17138.191 grad(E)=0.696 E(BOND)=585.925 E(ANGL)=211.161 | | E(DIHE)=1472.295 E(IMPR)=67.966 E(VDW )=1963.584 E(ELEC)=-21488.489 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=48.897 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17138.315 grad(E)=0.881 E(BOND)=585.686 E(ANGL)=211.251 | | E(DIHE)=1472.289 E(IMPR)=68.047 E(VDW )=1964.254 E(ELEC)=-21489.209 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=48.914 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17139.700 grad(E)=0.977 E(BOND)=583.992 E(ANGL)=210.778 | | E(DIHE)=1472.094 E(IMPR)=68.018 E(VDW )=1966.508 E(ELEC)=-21490.508 | | E(HARM)=0.000 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=48.948 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17139.702 grad(E)=0.936 E(BOND)=584.048 E(ANGL)=210.789 | | E(DIHE)=1472.102 E(IMPR)=67.984 E(VDW )=1966.413 E(ELEC)=-21490.454 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=48.946 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17140.996 grad(E)=0.820 E(BOND)=582.882 E(ANGL)=210.525 | | E(DIHE)=1471.937 E(IMPR)=67.771 E(VDW )=1968.629 E(ELEC)=-21492.243 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=48.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17141.002 grad(E)=0.766 E(BOND)=582.935 E(ANGL)=210.528 | | E(DIHE)=1471.947 E(IMPR)=67.734 E(VDW )=1968.486 E(ELEC)=-21492.130 | | E(HARM)=0.000 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=48.967 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17142.209 grad(E)=0.560 E(BOND)=583.165 E(ANGL)=210.732 | | E(DIHE)=1471.849 E(IMPR)=67.549 E(VDW )=1969.940 E(ELEC)=-21494.945 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=48.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17142.427 grad(E)=0.775 E(BOND)=583.487 E(ANGL)=210.981 | | E(DIHE)=1471.793 E(IMPR)=67.659 E(VDW )=1970.890 E(ELEC)=-21496.747 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=48.971 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-17143.086 grad(E)=1.423 E(BOND)=585.109 E(ANGL)=211.165 | | E(DIHE)=1471.793 E(IMPR)=68.456 E(VDW )=1973.340 E(ELEC)=-21502.355 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=48.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17143.353 grad(E)=0.886 E(BOND)=584.455 E(ANGL)=211.044 | | E(DIHE)=1471.789 E(IMPR)=67.843 E(VDW )=1972.473 E(ELEC)=-21500.397 | | E(HARM)=0.000 E(CDIH)=0.494 E(NCS )=0.000 E(NOE )=48.946 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17144.496 grad(E)=0.634 E(BOND)=585.420 E(ANGL)=210.902 | | E(DIHE)=1471.812 E(IMPR)=67.758 E(VDW )=1974.025 E(ELEC)=-21503.774 | | E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=48.900 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17144.561 grad(E)=0.782 E(BOND)=585.786 E(ANGL)=210.905 | | E(DIHE)=1471.822 E(IMPR)=67.881 E(VDW )=1974.504 E(ELEC)=-21504.798 | | E(HARM)=0.000 E(CDIH)=0.452 E(NCS )=0.000 E(NOE )=48.887 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17145.810 grad(E)=0.576 E(BOND)=586.367 E(ANGL)=210.441 | | E(DIHE)=1471.820 E(IMPR)=67.672 E(VDW )=1976.176 E(ELEC)=-21507.587 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=48.825 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17145.961 grad(E)=0.767 E(BOND)=586.783 E(ANGL)=210.298 | | E(DIHE)=1471.830 E(IMPR)=67.780 E(VDW )=1977.010 E(ELEC)=-21508.950 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=48.797 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17147.245 grad(E)=0.855 E(BOND)=587.843 E(ANGL)=210.121 | | E(DIHE)=1471.713 E(IMPR)=67.970 E(VDW )=1979.538 E(ELEC)=-21513.663 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=48.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17147.248 grad(E)=0.815 E(BOND)=587.778 E(ANGL)=210.119 | | E(DIHE)=1471.717 E(IMPR)=67.931 E(VDW )=1979.421 E(ELEC)=-21513.449 | | E(HARM)=0.000 E(CDIH)=0.514 E(NCS )=0.000 E(NOE )=48.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17148.202 grad(E)=0.977 E(BOND)=589.046 E(ANGL)=210.492 | | E(DIHE)=1471.653 E(IMPR)=68.231 E(VDW )=1982.017 E(ELEC)=-21518.815 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=48.685 | | 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= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-17148.270 grad(E)=0.758 E(BOND)=588.732 E(ANGL)=210.380 | | E(DIHE)=1471.665 E(IMPR)=68.004 E(VDW )=1981.477 E(ELEC)=-21517.714 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=48.692 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17149.378 grad(E)=0.551 E(BOND)=589.081 E(ANGL)=210.649 | | E(DIHE)=1471.510 E(IMPR)=67.948 E(VDW )=1983.393 E(ELEC)=-21521.149 | | E(HARM)=0.000 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=48.708 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17149.453 grad(E)=0.690 E(BOND)=589.291 E(ANGL)=210.791 | | E(DIHE)=1471.463 E(IMPR)=68.061 E(VDW )=1984.045 E(ELEC)=-21522.299 | | E(HARM)=0.000 E(CDIH)=0.481 E(NCS )=0.000 E(NOE )=48.714 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17150.514 grad(E)=0.731 E(BOND)=588.241 E(ANGL)=210.384 | | E(DIHE)=1471.290 E(IMPR)=68.298 E(VDW )=1986.296 E(ELEC)=-21524.312 | | E(HARM)=0.000 E(CDIH)=0.526 E(NCS )=0.000 E(NOE )=48.763 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17150.522 grad(E)=0.797 E(BOND)=588.167 E(ANGL)=210.361 | | E(DIHE)=1471.275 E(IMPR)=68.366 E(VDW )=1986.510 E(ELEC)=-21524.501 | | E(HARM)=0.000 E(CDIH)=0.531 E(NCS )=0.000 E(NOE )=48.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17151.241 grad(E)=1.056 E(BOND)=586.548 E(ANGL)=209.951 | | E(DIHE)=1471.085 E(IMPR)=68.777 E(VDW )=1989.091 E(ELEC)=-21526.039 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=48.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17151.328 grad(E)=0.771 E(BOND)=586.902 E(ANGL)=210.021 | | E(DIHE)=1471.130 E(IMPR)=68.498 E(VDW )=1988.449 E(ELEC)=-21525.661 | | E(HARM)=0.000 E(CDIH)=0.548 E(NCS )=0.000 E(NOE )=48.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17152.320 grad(E)=0.548 E(BOND)=585.835 E(ANGL)=209.915 | | E(DIHE)=1471.054 E(IMPR)=68.437 E(VDW )=1990.363 E(ELEC)=-21527.218 | | E(HARM)=0.000 E(CDIH)=0.520 E(NCS )=0.000 E(NOE )=48.774 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17152.435 grad(E)=0.719 E(BOND)=585.425 E(ANGL)=209.926 | | E(DIHE)=1471.023 E(IMPR)=68.585 E(VDW )=1991.284 E(ELEC)=-21527.954 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=48.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17153.580 grad(E)=0.578 E(BOND)=585.101 E(ANGL)=210.569 | | E(DIHE)=1470.999 E(IMPR)=68.309 E(VDW )=1993.860 E(ELEC)=-21531.683 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=48.776 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17153.621 grad(E)=0.691 E(BOND)=585.089 E(ANGL)=210.759 | | E(DIHE)=1470.995 E(IMPR)=68.348 E(VDW )=1994.452 E(ELEC)=-21532.529 | | E(HARM)=0.000 E(CDIH)=0.488 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17154.412 grad(E)=0.975 E(BOND)=585.346 E(ANGL)=211.534 | | E(DIHE)=1470.784 E(IMPR)=68.488 E(VDW )=1997.440 E(ELEC)=-21537.344 | | E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=48.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17154.477 grad(E)=0.750 E(BOND)=585.236 E(ANGL)=211.334 | | E(DIHE)=1470.828 E(IMPR)=68.319 E(VDW )=1996.788 E(ELEC)=-21536.303 | | E(HARM)=0.000 E(CDIH)=0.514 E(NCS )=0.000 E(NOE )=48.808 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17155.281 grad(E)=0.688 E(BOND)=585.628 E(ANGL)=211.483 | | E(DIHE)=1470.666 E(IMPR)=68.260 E(VDW )=1999.173 E(ELEC)=-21539.841 | | E(HARM)=0.000 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=48.829 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17155.284 grad(E)=0.646 E(BOND)=585.593 E(ANGL)=211.467 | | E(DIHE)=1470.675 E(IMPR)=68.234 E(VDW )=1999.033 E(ELEC)=-21539.635 | | E(HARM)=0.000 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=48.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17156.072 grad(E)=0.556 E(BOND)=585.856 E(ANGL)=211.155 | | E(DIHE)=1470.638 E(IMPR)=68.285 E(VDW )=2000.651 E(ELEC)=-21541.947 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=48.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17156.151 grad(E)=0.747 E(BOND)=586.033 E(ANGL)=211.065 | | E(DIHE)=1470.624 E(IMPR)=68.449 E(VDW )=2001.359 E(ELEC)=-21542.949 | | E(HARM)=0.000 E(CDIH)=0.457 E(NCS )=0.000 E(NOE )=48.811 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17156.915 grad(E)=0.763 E(BOND)=587.170 E(ANGL)=210.944 | | E(DIHE)=1470.558 E(IMPR)=68.549 E(VDW )=2003.697 E(ELEC)=-21547.016 | | E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=48.767 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17156.926 grad(E)=0.678 E(BOND)=587.030 E(ANGL)=210.943 | | E(DIHE)=1470.565 E(IMPR)=68.481 E(VDW )=2003.444 E(ELEC)=-21546.581 | | E(HARM)=0.000 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=48.771 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17157.762 grad(E)=0.490 E(BOND)=588.193 E(ANGL)=211.094 | | E(DIHE)=1470.541 E(IMPR)=68.349 E(VDW )=2005.072 E(ELEC)=-21550.197 | | E(HARM)=0.000 E(CDIH)=0.447 E(NCS )=0.000 E(NOE )=48.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17157.843 grad(E)=0.636 E(BOND)=588.757 E(ANGL)=211.205 | | E(DIHE)=1470.533 E(IMPR)=68.427 E(VDW )=2005.762 E(ELEC)=-21551.714 | | E(HARM)=0.000 E(CDIH)=0.460 E(NCS )=0.000 E(NOE )=48.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17158.707 grad(E)=0.589 E(BOND)=589.860 E(ANGL)=211.104 | | E(DIHE)=1470.471 E(IMPR)=68.737 E(VDW )=2007.736 E(ELEC)=-21555.811 | | E(HARM)=0.000 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=48.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17158.713 grad(E)=0.639 E(BOND)=589.978 E(ANGL)=211.107 | | E(DIHE)=1470.466 E(IMPR)=68.802 E(VDW )=2007.915 E(ELEC)=-21556.179 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=48.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17159.531 grad(E)=0.767 E(BOND)=589.747 E(ANGL)=210.602 | | E(DIHE)=1470.533 E(IMPR)=68.946 E(VDW )=2009.937 E(ELEC)=-21558.436 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=48.697 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17159.534 grad(E)=0.722 E(BOND)=589.747 E(ANGL)=210.623 | | E(DIHE)=1470.528 E(IMPR)=68.912 E(VDW )=2009.819 E(ELEC)=-21558.305 | | E(HARM)=0.000 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=48.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17160.083 grad(E)=0.897 E(BOND)=588.998 E(ANGL)=210.208 | | E(DIHE)=1470.529 E(IMPR)=69.006 E(VDW )=2011.676 E(ELEC)=-21559.593 | | E(HARM)=0.000 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=48.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17160.150 grad(E)=0.649 E(BOND)=589.149 E(ANGL)=210.290 | | E(DIHE)=1470.527 E(IMPR)=68.843 E(VDW )=2011.210 E(ELEC)=-21559.274 | | E(HARM)=0.000 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=48.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17160.889 grad(E)=0.450 E(BOND)=588.603 E(ANGL)=210.026 | | E(DIHE)=1470.578 E(IMPR)=68.697 E(VDW )=2012.373 E(ELEC)=-21560.259 | | E(HARM)=0.000 E(CDIH)=0.441 E(NCS )=0.000 E(NOE )=48.652 | | 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= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-17161.133 grad(E)=0.617 E(BOND)=588.221 E(ANGL)=209.863 | | E(DIHE)=1470.632 E(IMPR)=68.754 E(VDW )=2013.539 E(ELEC)=-21561.229 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=48.627 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17161.824 grad(E)=0.880 E(BOND)=587.883 E(ANGL)=210.116 | | E(DIHE)=1470.632 E(IMPR)=69.094 E(VDW )=2015.582 E(ELEC)=-21564.198 | | E(HARM)=0.000 E(CDIH)=0.481 E(NCS )=0.000 E(NOE )=48.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17161.861 grad(E)=0.710 E(BOND)=587.911 E(ANGL)=210.048 | | E(DIHE)=1470.631 E(IMPR)=68.930 E(VDW )=2015.203 E(ELEC)=-21563.653 | | E(HARM)=0.000 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=48.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17162.652 grad(E)=0.544 E(BOND)=587.661 E(ANGL)=210.402 | | E(DIHE)=1470.743 E(IMPR)=68.745 E(VDW )=2016.873 E(ELEC)=-21566.112 | | E(HARM)=0.000 E(CDIH)=0.465 E(NCS )=0.000 E(NOE )=48.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17162.658 grad(E)=0.591 E(BOND)=587.655 E(ANGL)=210.446 | | E(DIHE)=1470.754 E(IMPR)=68.765 E(VDW )=2017.032 E(ELEC)=-21566.343 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=48.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17163.416 grad(E)=0.430 E(BOND)=587.067 E(ANGL)=210.370 | | E(DIHE)=1470.795 E(IMPR)=68.508 E(VDW )=2018.350 E(ELEC)=-21567.515 | | E(HARM)=0.000 E(CDIH)=0.441 E(NCS )=0.000 E(NOE )=48.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17163.536 grad(E)=0.586 E(BOND)=586.822 E(ANGL)=210.396 | | E(DIHE)=1470.822 E(IMPR)=68.490 E(VDW )=2019.133 E(ELEC)=-21568.200 | | E(HARM)=0.000 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=48.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0004 ----------------------- | Etotal =-17163.846 grad(E)=1.171 E(BOND)=586.698 E(ANGL)=209.830 | | E(DIHE)=1470.753 E(IMPR)=69.173 E(VDW )=2021.255 E(ELEC)=-21570.604 | | E(HARM)=0.000 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=48.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-17164.062 grad(E)=0.677 E(BOND)=586.684 E(ANGL)=210.014 | | E(DIHE)=1470.779 E(IMPR)=68.680 E(VDW )=2020.421 E(ELEC)=-21569.668 | | E(HARM)=0.000 E(CDIH)=0.444 E(NCS )=0.000 E(NOE )=48.584 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17164.699 grad(E)=0.458 E(BOND)=587.186 E(ANGL)=209.778 | | E(DIHE)=1470.689 E(IMPR)=68.745 E(VDW )=2021.699 E(ELEC)=-21571.873 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=48.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17164.729 grad(E)=0.550 E(BOND)=587.358 E(ANGL)=209.739 | | E(DIHE)=1470.666 E(IMPR)=68.835 E(VDW )=2022.043 E(ELEC)=-21572.460 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=48.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17165.356 grad(E)=0.403 E(BOND)=588.446 E(ANGL)=209.984 | | E(DIHE)=1470.607 E(IMPR)=68.652 E(VDW )=2023.064 E(ELEC)=-21575.219 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=48.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-17165.493 grad(E)=0.568 E(BOND)=589.347 E(ANGL)=210.227 | | E(DIHE)=1470.567 E(IMPR)=68.661 E(VDW )=2023.822 E(ELEC)=-21577.244 | | E(HARM)=0.000 E(CDIH)=0.468 E(NCS )=0.000 E(NOE )=48.659 | | 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= 129 ------ stepsize= 0.0004 ----------------------- | Etotal =-17166.105 grad(E)=0.722 E(BOND)=590.941 E(ANGL)=210.236 | | E(DIHE)=1470.528 E(IMPR)=68.728 E(VDW )=2025.513 E(ELEC)=-21581.216 | | E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=48.703 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17166.130 grad(E)=0.595 E(BOND)=590.644 E(ANGL)=210.216 | | E(DIHE)=1470.533 E(IMPR)=68.646 E(VDW )=2025.229 E(ELEC)=-21580.555 | | E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=48.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17166.730 grad(E)=0.639 E(BOND)=591.047 E(ANGL)=209.677 | | E(DIHE)=1470.448 E(IMPR)=68.989 E(VDW )=2026.581 E(ELEC)=-21582.662 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=48.713 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17166.732 grad(E)=0.603 E(BOND)=591.018 E(ANGL)=209.702 | | E(DIHE)=1470.452 E(IMPR)=68.948 E(VDW )=2026.506 E(ELEC)=-21582.546 | | E(HARM)=0.000 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=48.712 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17167.446 grad(E)=0.443 E(BOND)=590.807 E(ANGL)=209.328 | | E(DIHE)=1470.416 E(IMPR)=68.905 E(VDW )=2027.724 E(ELEC)=-21583.816 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=48.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17167.472 grad(E)=0.527 E(BOND)=590.800 E(ANGL)=209.268 | | E(DIHE)=1470.409 E(IMPR)=68.958 E(VDW )=2028.006 E(ELEC)=-21584.106 | | E(HARM)=0.000 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=48.697 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17168.045 grad(E)=0.640 E(BOND)=590.505 E(ANGL)=209.465 | | E(DIHE)=1470.516 E(IMPR)=69.014 E(VDW )=2029.108 E(ELEC)=-21585.764 | | E(HARM)=0.000 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=48.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17168.045 grad(E)=0.656 E(BOND)=590.501 E(ANGL)=209.472 | | E(DIHE)=1470.519 E(IMPR)=69.023 E(VDW )=2029.135 E(ELEC)=-21585.805 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=48.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17168.552 grad(E)=0.596 E(BOND)=590.108 E(ANGL)=209.817 | | E(DIHE)=1470.587 E(IMPR)=69.070 E(VDW )=2030.193 E(ELEC)=-21587.352 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=48.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17168.559 grad(E)=0.528 E(BOND)=590.137 E(ANGL)=209.772 | | E(DIHE)=1470.579 E(IMPR)=69.027 E(VDW )=2030.081 E(ELEC)=-21587.190 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=48.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17169.054 grad(E)=0.382 E(BOND)=589.570 E(ANGL)=209.718 | | E(DIHE)=1470.537 E(IMPR)=69.082 E(VDW )=2030.620 E(ELEC)=-21587.583 | | E(HARM)=0.000 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=48.517 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-17169.223 grad(E)=0.549 E(BOND)=589.102 E(ANGL)=209.725 | | E(DIHE)=1470.497 E(IMPR)=69.284 E(VDW )=2031.176 E(ELEC)=-21587.979 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=48.470 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17169.750 grad(E)=0.647 E(BOND)=587.944 E(ANGL)=209.815 | | E(DIHE)=1470.376 E(IMPR)=69.034 E(VDW )=2032.155 E(ELEC)=-21587.998 | | E(HARM)=0.000 E(CDIH)=0.508 E(NCS )=0.000 E(NOE )=48.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17169.773 grad(E)=0.527 E(BOND)=588.118 E(ANGL)=209.782 | | E(DIHE)=1470.396 E(IMPR)=69.010 E(VDW )=2031.984 E(ELEC)=-21587.996 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=48.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17170.277 grad(E)=0.611 E(BOND)=587.555 E(ANGL)=209.923 | | E(DIHE)=1470.351 E(IMPR)=68.938 E(VDW )=2032.693 E(ELEC)=-21588.656 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=48.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17170.277 grad(E)=0.602 E(BOND)=587.561 E(ANGL)=209.920 | | E(DIHE)=1470.352 E(IMPR)=68.935 E(VDW )=2032.682 E(ELEC)=-21588.646 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=48.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17170.749 grad(E)=0.508 E(BOND)=587.837 E(ANGL)=210.202 | | E(DIHE)=1470.371 E(IMPR)=68.833 E(VDW )=2033.421 E(ELEC)=-21590.343 | | E(HARM)=0.000 E(CDIH)=0.459 E(NCS )=0.000 E(NOE )=48.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17170.751 grad(E)=0.476 E(BOND)=587.813 E(ANGL)=210.181 | | E(DIHE)=1470.370 E(IMPR)=68.821 E(VDW )=2033.376 E(ELEC)=-21590.241 | | E(HARM)=0.000 E(CDIH)=0.460 E(NCS )=0.000 E(NOE )=48.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17171.185 grad(E)=0.383 E(BOND)=588.493 E(ANGL)=210.351 | | E(DIHE)=1470.340 E(IMPR)=68.757 E(VDW )=2033.756 E(ELEC)=-21591.853 | | E(HARM)=0.000 E(CDIH)=0.474 E(NCS )=0.000 E(NOE )=48.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-17171.295 grad(E)=0.577 E(BOND)=589.120 E(ANGL)=210.538 | | E(DIHE)=1470.317 E(IMPR)=68.818 E(VDW )=2034.072 E(ELEC)=-21593.168 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=48.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17171.704 grad(E)=0.616 E(BOND)=590.534 E(ANGL)=210.580 | | E(DIHE)=1470.189 E(IMPR)=68.750 E(VDW )=2034.811 E(ELEC)=-21595.654 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=48.584 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17171.731 grad(E)=0.481 E(BOND)=590.230 E(ANGL)=210.558 | | E(DIHE)=1470.214 E(IMPR)=68.694 E(VDW )=2034.662 E(ELEC)=-21595.158 | | E(HARM)=0.000 E(CDIH)=0.499 E(NCS )=0.000 E(NOE )=48.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17172.181 grad(E)=0.334 E(BOND)=590.532 E(ANGL)=210.101 | | E(DIHE)=1470.199 E(IMPR)=68.650 E(VDW )=2035.076 E(ELEC)=-21595.837 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=48.617 | | 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= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-17172.317 grad(E)=0.462 E(BOND)=590.915 E(ANGL)=209.743 | | E(DIHE)=1470.188 E(IMPR)=68.704 E(VDW )=2035.466 E(ELEC)=-21596.463 | | E(HARM)=0.000 E(CDIH)=0.468 E(NCS )=0.000 E(NOE )=48.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-17172.830 grad(E)=0.533 E(BOND)=591.417 E(ANGL)=209.278 | | E(DIHE)=1470.285 E(IMPR)=68.945 E(VDW )=2036.071 E(ELEC)=-21598.050 | | E(HARM)=0.000 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=48.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17172.831 grad(E)=0.507 E(BOND)=591.386 E(ANGL)=209.296 | | E(DIHE)=1470.280 E(IMPR)=68.921 E(VDW )=2036.042 E(ELEC)=-21597.975 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=48.731 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17173.280 grad(E)=0.604 E(BOND)=591.879 E(ANGL)=209.541 | | E(DIHE)=1470.424 E(IMPR)=68.946 E(VDW )=2036.652 E(ELEC)=-21600.026 | | E(HARM)=0.000 E(CDIH)=0.517 E(NCS )=0.000 E(NOE )=48.789 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17173.287 grad(E)=0.532 E(BOND)=591.809 E(ANGL)=209.503 | | E(DIHE)=1470.407 E(IMPR)=68.912 E(VDW )=2036.581 E(ELEC)=-21599.794 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=48.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17173.624 grad(E)=0.648 E(BOND)=591.766 E(ANGL)=209.876 | | E(DIHE)=1470.381 E(IMPR)=69.048 E(VDW )=2037.106 E(ELEC)=-21601.137 | | E(HARM)=0.000 E(CDIH)=0.506 E(NCS )=0.000 E(NOE )=48.829 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17173.649 grad(E)=0.502 E(BOND)=591.759 E(ANGL)=209.789 | | E(DIHE)=1470.385 E(IMPR)=68.956 E(VDW )=2036.997 E(ELEC)=-21600.860 | | E(HARM)=0.000 E(CDIH)=0.508 E(NCS )=0.000 E(NOE )=48.819 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17174.099 grad(E)=0.359 E(BOND)=591.128 E(ANGL)=209.844 | | E(DIHE)=1470.365 E(IMPR)=68.879 E(VDW )=2037.343 E(ELEC)=-21600.997 | | E(HARM)=0.000 E(CDIH)=0.484 E(NCS )=0.000 E(NOE )=48.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17174.186 grad(E)=0.493 E(BOND)=590.774 E(ANGL)=209.922 | | E(DIHE)=1470.356 E(IMPR)=68.919 E(VDW )=2037.581 E(ELEC)=-21601.087 | | E(HARM)=0.000 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=48.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17174.604 grad(E)=0.647 E(BOND)=589.456 E(ANGL)=209.618 | | E(DIHE)=1470.384 E(IMPR)=68.973 E(VDW )=2038.036 E(ELEC)=-21600.494 | | E(HARM)=0.000 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=48.952 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17174.620 grad(E)=0.538 E(BOND)=589.651 E(ANGL)=209.656 | | E(DIHE)=1470.379 E(IMPR)=68.912 E(VDW )=2037.961 E(ELEC)=-21600.591 | | E(HARM)=0.000 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=48.940 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17175.078 grad(E)=0.407 E(BOND)=588.906 E(ANGL)=209.396 | | E(DIHE)=1470.471 E(IMPR)=68.806 E(VDW )=2038.273 E(ELEC)=-21600.426 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=49.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17175.080 grad(E)=0.430 E(BOND)=588.868 E(ANGL)=209.385 | | E(DIHE)=1470.477 E(IMPR)=68.813 E(VDW )=2038.292 E(ELEC)=-21600.416 | | E(HARM)=0.000 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=49.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17175.499 grad(E)=0.315 E(BOND)=589.043 E(ANGL)=209.388 | | E(DIHE)=1470.507 E(IMPR)=68.729 E(VDW )=2038.454 E(ELEC)=-21601.138 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=49.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-17175.596 grad(E)=0.444 E(BOND)=589.250 E(ANGL)=209.438 | | E(DIHE)=1470.532 E(IMPR)=68.754 E(VDW )=2038.581 E(ELEC)=-21601.684 | | E(HARM)=0.000 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=49.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-17175.871 grad(E)=0.831 E(BOND)=589.730 E(ANGL)=209.209 | | E(DIHE)=1470.566 E(IMPR)=69.029 E(VDW )=2038.885 E(ELEC)=-21602.819 | | E(HARM)=0.000 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=49.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17175.948 grad(E)=0.551 E(BOND)=589.546 E(ANGL)=209.261 | | E(DIHE)=1470.555 E(IMPR)=68.835 E(VDW )=2038.786 E(ELEC)=-21602.459 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=49.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17176.332 grad(E)=0.392 E(BOND)=589.751 E(ANGL)=209.103 | | E(DIHE)=1470.490 E(IMPR)=68.821 E(VDW )=2038.956 E(ELEC)=-21602.971 | | E(HARM)=0.000 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=49.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17176.336 grad(E)=0.429 E(BOND)=589.781 E(ANGL)=209.092 | | E(DIHE)=1470.483 E(IMPR)=68.840 E(VDW )=2038.975 E(ELEC)=-21603.024 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=49.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17176.670 grad(E)=0.310 E(BOND)=589.899 E(ANGL)=208.965 | | E(DIHE)=1470.461 E(IMPR)=68.792 E(VDW )=2039.044 E(ELEC)=-21603.325 | | E(HARM)=0.000 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=49.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17176.749 grad(E)=0.435 E(BOND)=590.045 E(ANGL)=208.898 | | E(DIHE)=1470.446 E(IMPR)=68.840 E(VDW )=2039.101 E(ELEC)=-21603.559 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=48.978 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17177.119 grad(E)=0.531 E(BOND)=590.883 E(ANGL)=208.819 | | E(DIHE)=1470.457 E(IMPR)=69.179 E(VDW )=2039.221 E(ELEC)=-21605.063 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=48.905 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17177.124 grad(E)=0.479 E(BOND)=590.792 E(ANGL)=208.821 | | E(DIHE)=1470.455 E(IMPR)=69.123 E(VDW )=2039.209 E(ELEC)=-21604.919 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=48.912 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17177.491 grad(E)=0.458 E(BOND)=591.680 E(ANGL)=208.983 | | E(DIHE)=1470.455 E(IMPR)=69.352 E(VDW )=2039.292 E(ELEC)=-21606.568 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=48.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17177.491 grad(E)=0.450 E(BOND)=591.663 E(ANGL)=208.979 | | E(DIHE)=1470.455 E(IMPR)=69.344 E(VDW )=2039.291 E(ELEC)=-21606.539 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=48.854 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17177.904 grad(E)=0.332 E(BOND)=592.053 E(ANGL)=209.218 | | E(DIHE)=1470.477 E(IMPR)=69.139 E(VDW )=2039.335 E(ELEC)=-21607.423 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=48.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17177.942 grad(E)=0.427 E(BOND)=592.253 E(ANGL)=209.343 | | E(DIHE)=1470.487 E(IMPR)=69.114 E(VDW )=2039.355 E(ELEC)=-21607.783 | | E(HARM)=0.000 E(CDIH)=0.474 E(NCS )=0.000 E(NOE )=48.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17178.230 grad(E)=0.680 E(BOND)=591.713 E(ANGL)=208.972 | | E(DIHE)=1470.534 E(IMPR)=69.256 E(VDW )=2039.295 E(ELEC)=-21607.332 | | E(HARM)=0.000 E(CDIH)=0.509 E(NCS )=0.000 E(NOE )=48.823 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-17178.259 grad(E)=0.512 E(BOND)=591.819 E(ANGL)=209.046 | | E(DIHE)=1470.523 E(IMPR)=69.162 E(VDW )=2039.308 E(ELEC)=-21607.438 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=48.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17178.596 grad(E)=0.371 E(BOND)=591.168 E(ANGL)=208.667 | | E(DIHE)=1470.583 E(IMPR)=69.112 E(VDW )=2039.265 E(ELEC)=-21606.745 | | E(HARM)=0.000 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=48.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17178.597 grad(E)=0.394 E(BOND)=591.128 E(ANGL)=208.644 | | E(DIHE)=1470.587 E(IMPR)=69.121 E(VDW )=2039.262 E(ELEC)=-21606.697 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=48.844 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17178.905 grad(E)=0.288 E(BOND)=590.753 E(ANGL)=208.733 | | E(DIHE)=1470.598 E(IMPR)=68.973 E(VDW )=2039.234 E(ELEC)=-21606.554 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=48.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-17179.023 grad(E)=0.417 E(BOND)=590.412 E(ANGL)=208.877 | | E(DIHE)=1470.612 E(IMPR)=68.896 E(VDW )=2039.206 E(ELEC)=-21606.392 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=48.895 | | 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= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-17179.300 grad(E)=0.632 E(BOND)=589.864 E(ANGL)=209.267 | | E(DIHE)=1470.543 E(IMPR)=69.045 E(VDW )=2039.102 E(ELEC)=-21606.557 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=48.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17179.338 grad(E)=0.456 E(BOND)=589.982 E(ANGL)=209.152 | | E(DIHE)=1470.560 E(IMPR)=68.939 E(VDW )=2039.128 E(ELEC)=-21606.516 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=48.946 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17179.624 grad(E)=0.462 E(BOND)=589.605 E(ANGL)=209.230 | | E(DIHE)=1470.485 E(IMPR)=69.027 E(VDW )=2038.980 E(ELEC)=-21606.437 | | E(HARM)=0.000 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=48.999 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17179.627 grad(E)=0.422 E(BOND)=589.631 E(ANGL)=209.220 | | E(DIHE)=1470.491 E(IMPR)=69.003 E(VDW )=2038.993 E(ELEC)=-21606.444 | | E(HARM)=0.000 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=48.995 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17179.929 grad(E)=0.357 E(BOND)=589.335 E(ANGL)=209.046 | | E(DIHE)=1470.478 E(IMPR)=68.918 E(VDW )=2038.781 E(ELEC)=-21606.006 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=49.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17179.942 grad(E)=0.432 E(BOND)=589.276 E(ANGL)=209.011 | | E(DIHE)=1470.475 E(IMPR)=68.934 E(VDW )=2038.730 E(ELEC)=-21605.897 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=49.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17180.262 grad(E)=0.422 E(BOND)=589.318 E(ANGL)=208.754 | | E(DIHE)=1470.504 E(IMPR)=68.861 E(VDW )=2038.415 E(ELEC)=-21605.661 | | E(HARM)=0.000 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=49.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17180.262 grad(E)=0.429 E(BOND)=589.320 E(ANGL)=208.750 | | E(DIHE)=1470.505 E(IMPR)=68.863 E(VDW )=2038.409 E(ELEC)=-21605.656 | | E(HARM)=0.000 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=49.076 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17180.559 grad(E)=0.427 E(BOND)=589.962 E(ANGL)=208.716 | | E(DIHE)=1470.529 E(IMPR)=68.835 E(VDW )=2038.066 E(ELEC)=-21606.226 | | E(HARM)=0.000 E(CDIH)=0.465 E(NCS )=0.000 E(NOE )=49.094 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17180.560 grad(E)=0.400 E(BOND)=589.917 E(ANGL)=208.715 | | E(DIHE)=1470.527 E(IMPR)=68.824 E(VDW )=2038.087 E(ELEC)=-21606.190 | | E(HARM)=0.000 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=49.093 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17180.892 grad(E)=0.291 E(BOND)=590.750 E(ANGL)=208.836 | | E(DIHE)=1470.505 E(IMPR)=68.798 E(VDW )=2037.761 E(ELEC)=-21607.113 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=49.094 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17180.922 grad(E)=0.373 E(BOND)=591.126 E(ANGL)=208.906 | | E(DIHE)=1470.497 E(IMPR)=68.831 E(VDW )=2037.630 E(ELEC)=-21607.489 | | E(HARM)=0.000 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=49.095 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17181.282 grad(E)=0.353 E(BOND)=591.750 E(ANGL)=208.703 | | E(DIHE)=1470.495 E(IMPR)=68.789 E(VDW )=2037.207 E(ELEC)=-21607.808 | | E(HARM)=0.000 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=49.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17181.290 grad(E)=0.407 E(BOND)=591.873 E(ANGL)=208.679 | | E(DIHE)=1470.495 E(IMPR)=68.807 E(VDW )=2037.136 E(ELEC)=-21607.861 | | E(HARM)=0.000 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=49.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17181.513 grad(E)=0.645 E(BOND)=591.973 E(ANGL)=208.296 | | E(DIHE)=1470.559 E(IMPR)=68.893 E(VDW )=2036.556 E(ELEC)=-21607.382 | | E(HARM)=0.000 E(CDIH)=0.468 E(NCS )=0.000 E(NOE )=49.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17181.554 grad(E)=0.450 E(BOND)=591.925 E(ANGL)=208.391 | | E(DIHE)=1470.540 E(IMPR)=68.801 E(VDW )=2036.719 E(ELEC)=-21607.518 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=49.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.035, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.035, #(violat.> 0.4)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.4)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.054 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.324 E(NOE)= 5.245 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.628 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.328 E(NOE)= 5.388 NOEPRI: RMS diff. = 0.035, #(violat.> 0.3)= 2 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.3)= 2 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.054 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.324 E(NOE)= 5.245 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.572 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.222 E(NOE)= 2.470 ========== spectrum 1 restraint 304 ========== set-i-atoms 3 ASN HN set-j-atoms 3 ASN HB2 R= 3.408 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.238 E(NOE)= 2.840 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.775 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.295 E(NOE)= 4.350 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.628 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.328 E(NOE)= 5.388 NOEPRI: RMS diff. = 0.035, #(violat.> 0.2)= 5 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.2)= 5 of 793 NOEs X-PLOR> evaluate ($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 5 ========== set-i-atoms 29 THR HA set-j-atoms 29 THR HB R= 2.984 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.124 E(NOE)= 0.773 ========== spectrum 1 restraint 22 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HB1 R= 3.441 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.111 E(NOE)= 0.614 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.976 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.146 E(NOE)= 1.070 ========== spectrum 1 restraint 54 ========== set-i-atoms 17 ARG HB2 set-j-atoms 18 CYS HN R= 3.650 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.130 E(NOE)= 0.841 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.418 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.148 E(NOE)= 1.097 ========== spectrum 1 restraint 74 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB1 R= 2.963 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.163 E(NOE)= 1.329 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.290 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.150 E(NOE)= 1.129 ========== spectrum 1 restraint 109 ========== set-i-atoms 19 LEU HB1 set-j-atoms 19 LEU HG R= 2.965 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.135 E(NOE)= 0.912 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.054 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.324 E(NOE)= 5.245 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.572 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.222 E(NOE)= 2.470 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.469 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.129 E(NOE)= 0.826 ========== spectrum 1 restraint 196 ========== set-i-atoms 43 ARG HA set-j-atoms 43 ARG HD2 R= 3.817 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.147 E(NOE)= 1.074 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.786 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.116 E(NOE)= 0.676 ========== spectrum 1 restraint 294 ========== set-i-atoms 5 GLU HN set-j-atoms 5 GLU HA R= 2.825 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.115 E(NOE)= 0.663 ========== spectrum 1 restraint 299 ========== set-i-atoms 39 ASP HN set-j-atoms 39 ASP HB1 R= 3.465 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.165 E(NOE)= 1.364 ========== spectrum 1 restraint 304 ========== set-i-atoms 3 ASN HN set-j-atoms 3 ASN HB2 R= 3.408 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.238 E(NOE)= 2.840 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.574 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.154 E(NOE)= 1.185 ========== spectrum 1 restraint 336 ========== set-i-atoms 49 VAL HN set-j-atoms 49 VAL HB R= 3.502 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.172 E(NOE)= 1.488 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.459 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.129 E(NOE)= 0.833 ========== spectrum 1 restraint 405 ========== set-i-atoms 16 HIS HN set-j-atoms 17 ARG HN R= 3.891 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 434 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HG R= 3.943 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.113 E(NOE)= 0.634 ========== spectrum 1 restraint 497 ========== set-i-atoms 35 PHE HE1 35 PHE HE2 set-j-atoms 40 HIS HE1 R= 5.636 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.156 E(NOE)= 1.214 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.837 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.167 E(NOE)= 1.388 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.775 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.295 E(NOE)= 4.350 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.628 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.328 E(NOE)= 5.388 ========== spectrum 1 restraint 699 ========== set-i-atoms 35 PHE HB1 35 PHE HB2 set-j-atoms 40 HIS HD2 R= 3.775 NOE= 0.00 (- 0.00/+ 3.62) Delta= -0.155 E(NOE)= 1.198 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.856 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.186 E(NOE)= 1.730 NOEPRI: RMS diff. = 0.035, #(violat.> 0.1)= 27 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.1)= 27 of 793 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 27.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.351961E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 46 overall scale = 200.0000 Number of dihedral angle restraints= 46 Number of violations greater than 5.000: 0 RMS deviation= 0.410 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.409893 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 21 CB | 21 SG ) 1.720 1.808 -0.088 1.941 250.000 ( 24 N | 24 CA ) 1.404 1.458 -0.054 0.733 250.000 ( 40 CG | 40 CD2 ) 1.294 1.354 -0.060 0.908 250.000 ( 40 C | 41 N ) 1.270 1.329 -0.059 0.862 250.000 ( 53 N | 53 CA ) 1.396 1.458 -0.062 0.970 250.000 ( 52 C | 53 N ) 1.276 1.329 -0.053 0.712 250.000 ( 68 ZN1 | 34 NE2 ) 1.928 2.000 -0.072 1.296 250.000 ( 68 ZN1 | 40 NE2 ) 1.923 2.000 -0.077 1.473 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.202834E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 HN | 3 N | 3 CA ) 112.288 119.237 -6.949 0.735 50.000 ( 18 N | 18 CA | 18 C ) 105.617 111.140 -5.522 2.322 250.000 ( 21 CA | 21 CB | 21 HB2 ) 119.130 109.283 9.847 1.477 50.000 ( 21 HB2 | 21 CB | 21 SG ) 97.583 107.919 -10.336 1.627 50.000 ( 23 HH11| 23 NH1 | 23 HH12) 114.859 120.002 -5.143 0.403 50.000 ( 24 HN | 24 N | 24 CA ) 113.856 119.237 -5.380 0.441 50.000 ( 29 CB | 29 OG1 | 29 HG1 ) 103.498 109.500 -6.002 0.549 50.000 ( 31 C | 32 N | 32 HN ) 113.635 119.249 -5.614 0.480 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 134.423 125.838 8.585 1.123 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 116.374 125.838 -9.464 1.364 50.000 ( 35 CA | 35 CB | 35 HB1 ) 102.061 109.283 -7.223 0.795 50.000 ( 40 HB2 | 40 CB | 40 CG ) 98.450 108.120 -9.670 1.424 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 120.318 126.403 -6.085 0.564 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 132.755 126.436 6.319 0.608 50.000 ( 41 CB | 41 CA | 41 C ) 115.161 110.109 5.052 1.943 250.000 ( 41 HG1 | 41 CG | 41 HG2 ) 102.835 109.407 -6.572 0.658 50.000 ( 42 CB | 42 CG | 42 HG2 ) 103.082 108.724 -5.642 0.485 50.000 ( 43 HD2 | 43 CD | 43 NE ) 114.112 108.903 5.209 0.413 50.000 ( 47 CA | 47 CB | 47 HB1 ) 102.419 109.283 -6.864 0.718 50.000 ( 53 HN | 53 N | 53 CA ) 114.212 119.237 -5.025 0.385 50.000 ( 53 N | 53 CA | 53 C ) 105.396 111.140 -5.743 2.512 250.000 ( 55 N | 55 CA | 55 C ) 104.388 111.140 -6.752 3.472 250.000 ( 59 HH21| 59 NH2 | 59 HH22) 114.710 120.002 -5.291 0.426 50.000 ( 64 N | 64 CA | 64 C ) 106.634 112.500 -5.865 2.620 250.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 118.359 111.000 7.359 4.124 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 101.130 111.000 -9.870 7.419 250.000 ( 34 NE2 | 68 ZN1 | 40 NE2 ) 103.171 111.800 -8.629 5.670 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 27 RMS deviation= 1.251 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.25094 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 27.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 171.179 180.000 8.821 2.370 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -171.890 179.990 -8.120 2.009 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 170.190 180.000 9.810 2.932 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 172.735 180.000 7.265 1.608 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -10.567 -0.024 10.543 10.158 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -5.185 0.005 5.189 2.461 300.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.789 180.000 -5.211 0.827 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 169.950 180.000 10.050 3.077 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) 174.492 180.000 5.508 0.924 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 169.638 180.000 10.362 3.271 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 174.101 180.000 5.899 1.060 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -170.496 180.000 -9.504 2.752 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -173.831 180.000 -6.169 1.159 100.000 0 ( 40 ND1 | 40 CE1 | 40 NE2 | 68 ZN1 ) -174.830 180.000 -5.170 2.443 300.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 172.910 180.000 7.090 4.594 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.572 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.57160 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($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: 1042 atoms have been selected out of 4495 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4495 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5815 exclusions, 2702 interactions(1-4) and 3113 GB exclusions NBONDS: found 71435 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1869.933 grad(E)=2.355 E(BOND)=43.517 E(ANGL)=164.138 | | E(DIHE)=294.108 E(IMPR)=68.801 E(VDW )=-169.220 E(ELEC)=-2320.865 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=49.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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: 1042 atoms have been selected out of 4495 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_17.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= 4495 current= 0 HEAP: maximum use= 2325556 current use= 822672 X-PLOR: total CPU time= 761.4200 s X-PLOR: entry time at 23:05:49 23-Mar-05 X-PLOR: exit time at 23:18:31 23-Mar-05