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: 10-Sep-04 16:23:36 X-PLOR>remarks Analysis protocol 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:1xxx_17.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:1xxx_17.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:analyzed_17.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:analyzed_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 = 1234123 ) EVALUATE: symbol $SEED set to 0.123412E+07 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 20 ) EVALUATE: symbol $MDSTEPS.HEAT set to 20.0000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 100 ) EVALUATE: symbol $MDSTEPS.HOT set to 100.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 20 ) EVALUATE: symbol $MDSTEPS.COOL set to 20.0000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 1234123 ) EVALUATE: symbol $SEED set to 0.123412E+07 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c84/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:10-Sep-04 16:24:09 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE COORDINATES ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="1xxx_17_cns.pdb" COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE:10-Sep-04 16:27:33 created by user: volkman COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA MET 1 1.675 -0.772 -1.885 1.00 0.00 COOR>ATOM 2 CB MET 1 1.917 1.357 -1.935 1.00 0.00 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 NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 NOE>assign (resid 25 and name HA ) (resid 25 and name HB2 ) 0.000 0.000 3.020 NOE>assign (resid 25 and name HA ) (resid 25 and name HB1 ) 0.000 0.000 3.020 NOE>assign (resid 28 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 3.020 NOE>assign (resid 28 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 3.020 NOE>assign (resid 30 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 2.800 NOE>assign (resid 30 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 2.800 NOE>assign (resid 31 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 2.830 NOE>assign (resid 31 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 2.830 NOE>assign (resid 37 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 2.960 NOE>assign (resid 37 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 2.960 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.800 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.800 NOE>assign (resid 39 and name HA ) (resid 39 and name HB ) 0.000 0.000 2.990 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 2.650 NOE>assign (resid 42 and name HA ) (resid 42 and name HB ) 0.000 0.000 2.860 NOE>assign (resid 46 and name HA ) (resid 46 and name HB ) 0.000 0.000 2.800 NOE>assign (resid 49 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 2.710 NOE>assign (resid 49 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 2.710 NOE>assign (resid 53 and name HA ) (resid 53 and name HB2 ) 0.000 0.000 3.020 NOE>assign (resid 53 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 3.020 NOE>assign (resid 56 and name HA ) (resid 56 and name HB ) 0.000 0.000 2.770 NOE>assign (resid 69 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 2.960 NOE>assign (resid 69 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 2.960 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 2.860 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 2.860 NOE>assign (resid 77 and name HA ) (resid 77 and name HB ) 0.000 0.000 2.620 NOE>assign (resid 82 and name HA ) (resid 82 and name HB2 ) 0.000 0.000 2.930 NOE>assign (resid 82 and name HA ) (resid 82 and name HB1 ) 0.000 0.000 2.930 NOE>assign (resid 87 and name HA ) (resid 87 and name HB2 ) 0.000 0.000 2.900 NOE>assign (resid 87 and name HA ) (resid 87 and name HB1 ) 0.000 0.000 2.900 NOE>assign (resid 94 and name HA ) (resid 94 and name HB ) 0.000 0.000 2.710 NOE>assign (resid 99 and name HA ) (resid 99 and name HB1 ) 0.000 0.000 2.960 NOE>assign (resid 99 and name HA ) (resid 99 and name HB2 ) 0.000 0.000 2.960 NOE>assign (resid 100 and name HA ) (resid 100 and name HB2 ) 0.000 0.000 2.900 NOE>assign (resid 100 and name HA ) (resid 100 and name HB1 ) 0.000 0.000 2.900 NOE>assign (resid 104 and name HA ) (resid 104 and name HB1 ) 0.000 0.000 2.960 NOE>assign (resid 104 and name HA ) (resid 104 and name HB2 ) 0.000 0.000 2.960 NOE>assign (resid 108 and name HA ) (resid 108 and name HB ) 0.000 0.000 2.830 NOE>assign (resid 112 and name HA ) (resid 112 and name HB2 ) 0.000 0.000 2.960 NOE>assign (resid 112 and name HA ) (resid 112 and name HB1 ) 0.000 0.000 2.960 NOE>assign (resid 121 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 2.770 NOE>assign (resid 123 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 2.860 NOE>assign (resid 123 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 2.860 NOE>assign (resid 121 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 2.770 NOE>assign (resid 17 and name HA ) (resid 17 and name HB1 ) 0.000 0.000 2.800 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.140 NOE>assign (resid 112 and name HN ) (resid 112 and name HB1 ) 0.000 0.000 3.240 NOE>assign (resid 112 and name HN ) (resid 112 and name HB2 ) 0.000 0.000 3.240 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.140 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.800 NOE>assign (resid 37 and name HN ) (resid 37 and name HB1 ) 0.000 0.000 3.520 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.360 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.360 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 2.620 NOE>assign (resid 16 and name HA1 ) (resid 17 and name HN ) 0.000 0.000 3.580 NOE>assign (resid 16 and name HA2 ) (resid 17 and name HN ) 0.000 0.000 3.580 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.040 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.450 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.450 NOE>assign (resid 19 and name HN ) (resid 19 and name HB ) 0.000 0.000 2.930 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.760 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.420 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 NOE>assign (resid 23 and name HB ) (resid 24 and name HN ) 0.000 0.000 3.140 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 3.640 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 3.640 NOE>assign (resid 24 and name HA ) (resid 24 and name HB ) 0.000 0.000 2.930 NOE>assign (resid 24 and name HA ) (resid 27 and name HB1 ) 0.000 0.000 3.170 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 3.300 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 2.770 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.170 NOE>assign (resid 23 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.330 NOE>assign (resid 24 and name HA ) (resid 27 and name HB2 ) 0.000 0.000 3.170 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.640 NOE>assign (resid 28 and name HA ) (resid 29 and name HN ) 0.000 0.000 3.580 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.170 NOE>assign (resid 29 and name HN ) (resid 29 and name HB2 ) 0.000 0.000 2.960 NOE>assign (resid 29 and name HN ) (resid 29 and name HB1 ) 0.000 0.000 2.960 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.140 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.300 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.140 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.110 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 NOE>assign (resid 33 and name HN ) (resid 33 and name HA ) 0.000 0.000 2.830 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.900 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 2.930 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.210 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 2.930 NOE>assign (resid 37 and name HN ) (resid 37 and name HB2 ) 0.000 0.000 3.520 NOE>assign (resid 38 and name HN ) (resid 38 and name HA ) 0.000 0.000 2.620 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.210 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.110 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.110 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.110 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.490 NOE>assign (resid 44 and name HA ) (resid 95 and name HA ) 0.000 0.000 3.270 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.450 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.020 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.020 NOE>assign (resid 54 and name HN ) (resid 54 and name HA ) 0.000 0.000 2.860 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 4.550 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.100 NOE>assign (resid 59 and name HA ) (resid 62 and name HB2 ) 0.000 0.000 3.210 NOE>assign (resid 60 and name HA ) (resid 63 and name HB2 ) 0.000 0.000 3.700 NOE>assign (resid 61 and name HA ) (resid 64 and name HN ) 0.000 0.000 3.640 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 2.960 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 3.450 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 2.930 NOE>assign (resid 62 and name HN ) (resid 62 and name HB1 ) 0.000 0.000 2.930 NOE>assign (resid 63 and name HA ) (resid 66 and name HB# ) 0.000 0.000 4.180 NOE>assign (resid 63 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.300 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 3.700 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 3.700 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.670 NOE>assign (resid 16 and name HN ) (resid 65 and name HA ) 0.000 0.000 3.110 NOE>assign (resid 62 and name HA ) (resid 65 and name HB# ) 0.000 0.000 4.110 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.770 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.960 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.520 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 2.650 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.390 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 2.430 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 2.650 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.700 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.350 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.300 NOE>assign (resid 78 and name HN ) (resid 78 and name HB1 ) 0.000 0.000 3.170 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.580 NOE>assign (resid 81 and name HN ) (resid 81 and name HA ) 0.000 0.000 2.930 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.670 NOE>assign (resid 83 and name HB ) (resid 84 and name HN ) 0.000 0.000 2.960 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 4.360 NOE>assign (resid 86 and name HN ) (resid 86 and name HA ) 0.000 0.000 2.900 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 2.680 NOE>assign (resid 89 and name HN ) (resid 89 and name HB ) 0.000 0.000 2.990 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.580 NOE>assign (resid 92 and name HN ) (resid 92 and name HB2 ) 0.000 0.000 3.640 NOE>assign (resid 92 and name HN ) (resid 92 and name HB1 ) 0.000 0.000 3.640 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 3.890 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.270 NOE>assign (resid 95 and name HN ) (resid 95 and name HB2 ) 0.000 0.000 3.420 NOE>assign (resid 96 and name HA ) (resid 97 and name HN ) 0.000 0.000 2.550 NOE>assign (resid 96 and name HN ) (resid 96 and name HB1 ) 0.000 0.000 3.360 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.300 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.300 NOE>assign (resid 98 and name HA ) (resid 103 and name HA ) 0.000 0.000 2.960 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 4.390 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 2.680 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 2.990 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.650 NOE>assign (resid 102 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.610 NOE>assign (resid 104 and name HN ) (resid 104 and name HB2 ) 0.000 0.000 3.550 NOE>assign (resid 104 and name HN ) (resid 104 and name HB1 ) 0.000 0.000 3.550 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 3.520 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 3.520 NOE>assign (resid 96 and name HA ) (resid 106 and name HA ) 0.000 0.000 3.020 NOE>assign (resid 97 and name HN ) (resid 106 and name HA ) 0.000 0.000 3.360 NOE>assign (resid 106 and name HA ) (resid 107 and name HN ) 0.000 0.000 2.520 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.700 NOE>assign (resid 107 and name HN ) (resid 107 and name HB 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115 and name HD1# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 NOE>assign (resid 115 and name HD# ) (resid 119 and name HN ) 0.000 0.000 8.100 NOE>assign (resid 115 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.660 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 NOE>assign (resid 115 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 6.650 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.480 NOE>assign (resid 116 and name HA ) (resid 116 and name HB# ) 0.000 0.000 2.710 NOE>assign (resid 116 and name HA ) (resid 116 and name HG# ) 0.000 0.000 3.540 NOE>assign (resid 116 and name HB# ) (resid 116 and name HG# ) 0.000 0.000 2.450 NOE>assign (resid 116 and name HB# ) (resid 117 and name HN ) 0.000 0.000 4.050 NOE>assign (resid 116 and name HG# ) (resid 117 and name HN ) 0.000 0.000 6.380 NOE>assign (resid 118 and name HA ) (resid 121 and name HB# ) 0.000 0.000 3.120 NOE>assign (resid 118 and name HB ) (resid 121 and name HD# ) 0.000 0.000 5.480 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD# ) 0.000 0.000 5.690 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.910 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.480 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HB# ) 0.000 0.000 5.700 NOE>assign (resid 120 and name HA ) (resid 123 and name HB# ) 0.000 0.000 3.590 NOE>assign (resid 120 and name HA ) (resid 123 and name HD# ) 0.000 0.000 6.050 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 6.160 NOE>assign (resid 121 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.760 NOE>assign (resid 121 and name HA ) (resid 121 and name HD# ) 0.000 0.000 6.380 NOE>assign (resid 121 and name HB# ) (resid 121 and name HE# ) 0.000 0.000 7.260 NOE>assign (resid 121 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 4.370 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.180 NOE>assign (resid 122 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 NOE>assign (resid 122 and name HB# ) (resid 122 and name HE1 ) 0.000 0.000 4.940 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.670 NOE>assign (resid 123 and name HN ) (resid 123 and name HD# ) 0.000 0.000 7.540 NOE>assign (resid 123 and name HA ) (resid 123 and name HB# ) 0.000 0.000 2.640 NOE>assign (resid 50 and name SG ) (resid 53 and name SG ) 2.000 0.000 0.100 NOE>assign (resid 50 and name SG ) (resid 53 and name CB ) 3.000 0.000 0.100 NOE>assign (resid 50 and name CB ) (resid 53 and name SG ) 3.000 0.000 0.100 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 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN> (segi " " and resi 16 and name n ) SELRPN> (segi " " and resi 16 and name ca ) SELRPN> (segi " " and resi 16 and name c ) force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN> (segi " " and resi 16 and name ca ) SELRPN> (segi " " and resi 16 and name c ) SELRPN> (segi " " and resi 17 and name n ) force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN> (segi " " and resi 17 and name n ) SELRPN> (segi " " and resi 17 and name ca ) SELRPN> (segi " " and resi 17 and name c ) force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN> (segi " " and resi 17 and name ca ) SELRPN> (segi " " and resi 17 and name c ) SELRPN> (segi " " and resi 18 and name n ) force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN> (segi " " and resi 18 and name n ) SELRPN> (segi " " and resi 18 and name ca ) SELRPN> (segi " " and resi 18 and name c ) force-constant= 1 -97.9 18.3 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN> (segi " " and resi 18 and name ca ) SELRPN> (segi " " and resi 18 and name c ) SELRPN> (segi " " and resi 19 and name n ) force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN> (segi " " and resi 19 and name n ) SELRPN> (segi " " and resi 19 and name ca ) SELRPN> (segi " " and resi 19 and name c ) force-constant= 1 -100 19.9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN> (segi " " and resi 19 and name ca ) SELRPN> (segi " " and resi 19 and name c ) SELRPN> (segi " " and resi 20 and name n ) force-constant= 1 130.4 16.2 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN> (segi " " and resi 20 and name n ) SELRPN> (segi " " and resi 20 and name ca ) SELRPN> (segi " " and resi 20 and name c ) force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN> (segi " " and resi 20 and name ca ) SELRPN> (segi " " and resi 20 and name c ) SELRPN> (segi " " and resi 21 and name n ) force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN> (segi " " and resi 21 and name n ) SELRPN> (segi " " and resi 21 and name ca ) SELRPN> (segi " " and resi 21 and name c ) force-constant= 1 -99.65 31.25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN> (segi " " and resi 21 and name ca ) SELRPN> (segi " " and resi 21 and name c ) SELRPN> (segi " " and resi 22 and name n ) force-constant= 1 134.6 28.1 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN> (segi " " and resi 23 and name n ) SELRPN> (segi " " and resi 23 and name ca ) SELRPN> (segi " " and resi 23 and name c ) force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN> (segi " " and resi 23 and name ca ) SELRPN> (segi " " and resi 23 and name c ) SELRPN> (segi " " and resi 24 and name n ) force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN> (segi " " and resi 24 and name n ) SELRPN> (segi " " and resi 24 and name ca ) SELRPN> (segi " " and resi 24 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN> (segi " " and resi 24 and name ca ) SELRPN> (segi " " and resi 24 and name c ) SELRPN> (segi " " and resi 25 and name n ) force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN> (segi " " and resi 25 and name n ) SELRPN> (segi " " and resi 25 and name ca ) SELRPN> (segi " " and resi 25 and name c ) force-constant= 1 -61.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN> (segi " " and resi 25 and name ca ) SELRPN> (segi " " and resi 25 and name c ) SELRPN> (segi " " and resi 26 and name n ) force-constant= 1 -40.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN> (segi " " and resi 26 and name n ) SELRPN> (segi " " and resi 26 and name ca ) SELRPN> (segi " " and resi 26 and name c ) force-constant= 1 -70.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN> (segi " " and resi 26 and name ca ) SELRPN> (segi " " and resi 26 and name c ) SELRPN> (segi " " and resi 27 and name n ) force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN> (segi " " and resi 27 and name n ) SELRPN> (segi " " and resi 27 and name ca ) SELRPN> (segi " " and resi 27 and name c ) force-constant= 1 -63.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN> (segi " " and resi 27 and name ca ) SELRPN> (segi " " and resi 27 and name c ) SELRPN> (segi " " and resi 28 and name n ) force-constant= 1 -44.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN> (segi " " and resi 28 and name n ) SELRPN> (segi " " and resi 28 and name ca ) SELRPN> (segi " " and resi 28 and name c ) force-constant= 1 -63.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN> (segi " " and resi 28 and name ca ) SELRPN> (segi " " and resi 28 and name c ) SELRPN> (segi " " and resi 29 and name n ) force-constant= 1 -40.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN> (segi " " and resi 29 and name n ) SELRPN> (segi " " and resi 29 and name ca ) SELRPN> (segi " " and resi 29 and name c ) force-constant= 1 -65.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN> (segi " " and resi 29 and name ca ) SELRPN> (segi " " and resi 29 and name c ) SELRPN> (segi " " and resi 30 and name n ) force-constant= 1 -37.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN> (segi " " and resi 30 and name n ) SELRPN> (segi " " and resi 30 and name ca ) SELRPN> (segi " " and resi 30 and name c ) force-constant= 1 -64.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN> (segi " " and resi 30 and name ca ) SELRPN> (segi " " and resi 30 and name c ) SELRPN> (segi " " and resi 31 and name n ) force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN> (segi " " and resi 31 and name n ) SELRPN> (segi " " and resi 31 and name ca ) SELRPN> (segi " " and resi 31 and name c ) force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN> (segi " " and resi 31 and name ca ) SELRPN> (segi " " and resi 31 and name c ) SELRPN> (segi " " and resi 32 and name n ) force-constant= 1 -39.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN> (segi " " and resi 32 and name n ) SELRPN> (segi " " and resi 32 and name ca ) SELRPN> (segi " " and resi 32 and name c ) force-constant= 1 -63.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN> (segi " " and resi 32 and name ca ) SELRPN> (segi " " and resi 32 and name c ) SELRPN> (segi " " and resi 33 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN> (segi " " and resi 33 and name n ) SELRPN> (segi " " and resi 33 and name ca ) SELRPN> (segi " " and resi 33 and name c ) force-constant= 1 -63.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN> (segi " " and resi 33 and name ca ) SELRPN> (segi " " and resi 33 and name c ) SELRPN> (segi " " and resi 34 and name n ) force-constant= 1 -43.4 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN> (segi " " and resi 34 and name n ) SELRPN> (segi " " and resi 34 and name ca ) SELRPN> (segi " " and resi 34 and name c ) force-constant= 1 -66.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN> (segi " " and resi 34 and name ca ) SELRPN> (segi " " and resi 34 and name c ) SELRPN> (segi " " and resi 35 and name n ) force-constant= 1 -38.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN> (segi " " and resi 35 and name n ) SELRPN> (segi " " and resi 35 and name ca ) SELRPN> (segi " " and resi 35 and name c ) force-constant= 1 -65.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN> (segi " " and resi 35 and name ca ) SELRPN> (segi " " and resi 35 and name c ) SELRPN> (segi " " and resi 36 and name n ) force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN> (segi " " and resi 36 and name n ) SELRPN> (segi " " and resi 36 and name ca ) SELRPN> (segi " " and resi 36 and name c ) force-constant= 1 -69.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN> (segi " " and resi 36 and name ca ) SELRPN> (segi " " and resi 36 and name c ) SELRPN> (segi " " and resi 37 and name n ) force-constant= 1 -32.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN> (segi " " and resi 37 and name n ) SELRPN> (segi " " and resi 37 and name ca ) SELRPN> (segi " " and resi 37 and name c ) force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN> (segi " " and resi 37 and name ca ) SELRPN> (segi " " and resi 37 and name c ) SELRPN> (segi " " and resi 38 and name n ) force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN> (segi " " and resi 38 and name n ) SELRPN> (segi " " and resi 38 and name ca ) SELRPN> (segi " " and resi 38 and name c ) force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN> (segi " " and resi 38 and name ca ) SELRPN> (segi " " and resi 38 and name c ) SELRPN> (segi " " and resi 39 and name n ) force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN> (segi " " and resi 39 and name n ) SELRPN> (segi " " and resi 39 and name ca ) SELRPN> (segi " " and resi 39 and name c ) force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN> (segi " " and resi 39 and name ca ) SELRPN> (segi " " and resi 39 and name c ) SELRPN> (segi " " and resi 40 and name n ) force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN> (segi " " and resi 40 and name n ) SELRPN> (segi " " and resi 40 and name ca ) SELRPN> (segi " " and resi 40 and name c ) force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN> (segi " " and resi 40 and name ca ) SELRPN> (segi " " and resi 40 and name c ) SELRPN> (segi " " and resi 41 and name n ) force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN> (segi " " and resi 41 and name n ) SELRPN> (segi " " and resi 41 and name ca ) SELRPN> (segi " " and resi 41 and name c ) force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN> (segi " " and resi 41 and name ca ) SELRPN> (segi " " and resi 41 and name c ) SELRPN> (segi " " and resi 42 and name n ) force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN> (segi " " and resi 42 and name n ) SELRPN> (segi " " and resi 42 and name ca ) SELRPN> (segi " " and resi 42 and name c ) force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN> (segi " " and resi 42 and name ca ) SELRPN> (segi " " and resi 42 and name c ) SELRPN> (segi " " and resi 43 and name n ) force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN> (segi " " and resi 43 and name n ) SELRPN> (segi " " and resi 43 and name ca ) SELRPN> (segi " " and resi 43 and name c ) force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN> (segi " " and resi 43 and name ca ) SELRPN> (segi " " and resi 43 and name c ) SELRPN> (segi " " and resi 44 and name n ) force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN> (segi " " and resi 44 and name n ) SELRPN> (segi " " and resi 44 and name ca ) SELRPN> (segi " " and resi 44 and name c ) force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN> (segi " " and resi 44 and name ca ) SELRPN> (segi " " and resi 44 and name c ) SELRPN> (segi " " and resi 45 and name n ) force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN> (segi " " and resi 45 and name n ) SELRPN> (segi " " and resi 45 and name ca ) SELRPN> (segi " " and resi 45 and name c ) force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN> (segi " " and resi 45 and name ca ) SELRPN> (segi " " and resi 45 and name c ) SELRPN> (segi " " and resi 46 and name n ) force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN> (segi " " and resi 46 and name n ) SELRPN> (segi " " and resi 46 and name ca ) SELRPN> (segi " " and resi 46 and name c ) force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN> (segi " " and resi 46 and name ca ) SELRPN> (segi " " and resi 46 and name c ) SELRPN> (segi " " and resi 47 and name n ) force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN> (segi " " and resi 47 and name n ) SELRPN> (segi " " and resi 47 and name ca ) SELRPN> (segi " " and resi 47 and name c ) force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN> (segi " " and resi 47 and name ca ) SELRPN> (segi " " and resi 47 and name c ) SELRPN> (segi " " and resi 48 and name n ) force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN> (segi " " and resi 48 and name n ) SELRPN> (segi " " and resi 48 and name ca ) SELRPN> (segi " " and resi 48 and name c ) force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN> (segi " " and resi 48 and name ca ) SELRPN> (segi " " and resi 48 and name c ) SELRPN> (segi " " and resi 49 and name n ) force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN> (segi " " and resi 49 and name n ) SELRPN> (segi " " and resi 49 and name ca ) SELRPN> (segi " " and resi 49 and name c ) force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN> (segi " " and resi 49 and name ca ) SELRPN> (segi " " and resi 49 and name c ) SELRPN> (segi " " and resi 50 and name n ) force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN> (segi " " and resi 50 and name n ) SELRPN> (segi " " and resi 50 and name ca ) SELRPN> (segi " " and resi 50 and name c ) force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN> (segi " " and resi 50 and name ca ) SELRPN> (segi " " and resi 50 and name c ) SELRPN> (segi " " and resi 51 and name n ) force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN> (segi " " and resi 52 and name ca ) SELRPN> (segi " " and resi 52 and name c ) SELRPN> (segi " " and resi 53 and name n ) force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN> (segi " " and resi 53 and name n ) SELRPN> (segi " " and resi 53 and name ca ) SELRPN> (segi " " and resi 53 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN> (segi " " and resi 53 and name ca ) SELRPN> (segi " " and resi 53 and name c ) SELRPN> (segi " " and resi 54 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN> (segi " " and resi 54 and name n ) SELRPN> (segi " " and resi 54 and name ca ) SELRPN> (segi " " and resi 54 and name c ) force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN> (segi " " and resi 54 and name ca ) SELRPN> (segi " " and resi 54 and name c ) SELRPN> (segi " " and resi 55 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN> (segi " " and resi 55 and name n ) SELRPN> (segi " " and resi 55 and name ca ) SELRPN> (segi " " and resi 55 and name c ) force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN> (segi " " and resi 55 and name ca ) SELRPN> (segi " " and resi 55 and name c ) SELRPN> (segi " " and resi 56 and name n ) force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN> (segi " " and resi 56 and name n ) SELRPN> (segi " " and resi 56 and name ca ) SELRPN> (segi " " and resi 56 and name c ) force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN> (segi " " and resi 56 and name ca ) SELRPN> (segi " " and resi 56 and name c ) SELRPN> (segi " " and resi 57 and name n ) force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN> (segi " " and resi 57 and name n ) SELRPN> (segi " " and resi 57 and name ca ) SELRPN> (segi " " and resi 57 and name c ) force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN> (segi " " and resi 57 and name ca ) SELRPN> (segi " " and resi 57 and name c ) SELRPN> (segi " " and resi 58 and name n ) force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN> (segi " " and resi 58 and name ca ) SELRPN> (segi " " and resi 58 and name c ) SELRPN> (segi " " and resi 59 and name n ) force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN> (segi " " and resi 59 and name n ) SELRPN> (segi " " and resi 59 and name ca ) SELRPN> (segi " " and resi 59 and name c ) force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN> (segi " " and resi 59 and name ca ) SELRPN> (segi " " and resi 59 and name c ) SELRPN> (segi " " and resi 60 and name n ) force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN> (segi " " and resi 60 and name n ) SELRPN> (segi " " and resi 60 and name ca ) SELRPN> (segi " " and resi 60 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN> (segi " " and resi 60 and name ca ) SELRPN> (segi " " and resi 60 and name c ) SELRPN> (segi " " and resi 61 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN> (segi " " and resi 61 and name n ) SELRPN> (segi " " and resi 61 and name ca ) SELRPN> (segi " " and resi 61 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN> (segi " " and resi 61 and name ca ) SELRPN> (segi " " and resi 61 and name c ) SELRPN> (segi " " and resi 62 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN> (segi " " and resi 62 and name n ) SELRPN> (segi " " and resi 62 and name ca ) SELRPN> (segi " " and resi 62 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN> (segi " " and resi 62 and name ca ) SELRPN> (segi " " and resi 62 and name c ) SELRPN> (segi " " and resi 63 and name n ) force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN> (segi " " and resi 63 and name n ) SELRPN> (segi " " and resi 63 and name ca ) SELRPN> (segi " " and resi 63 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN> (segi " " and resi 63 and name ca ) SELRPN> (segi " " and resi 63 and name c ) SELRPN> (segi " " and resi 64 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN> (segi " " and resi 64 and name n ) SELRPN> (segi " " and resi 64 and name ca ) SELRPN> (segi " " and resi 64 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN> (segi " " and resi 64 and name ca ) SELRPN> (segi " " and resi 64 and name c ) SELRPN> (segi " " and resi 65 and name n ) force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN> (segi " " and resi 65 and name n ) SELRPN> (segi " " and resi 65 and name ca ) SELRPN> (segi " " and resi 65 and name c ) force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN> (segi " " and resi 65 and name ca ) SELRPN> (segi " " and resi 65 and name c ) SELRPN> (segi " " and resi 66 and name n ) force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN> (segi " " and resi 66 and name n ) SELRPN> (segi " " and resi 66 and name ca ) SELRPN> (segi " " and resi 66 and name c ) force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN> (segi " " and resi 66 and name ca ) SELRPN> (segi " " and resi 66 and name c ) SELRPN> (segi " " and resi 67 and name n ) force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN> (segi " " and resi 70 and name n ) SELRPN> (segi " " and resi 70 and name ca ) SELRPN> (segi " " and resi 70 and name c ) force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN> (segi " " and resi 70 and name ca ) SELRPN> (segi " " and resi 70 and name c ) SELRPN> (segi " " and resi 71 and name n ) force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN> (segi " " and resi 71 and name n ) SELRPN> (segi " " and resi 71 and name ca ) SELRPN> (segi " " and resi 71 and name c ) force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN> (segi " " and resi 71 and name ca ) SELRPN> (segi " " and resi 71 and name c ) SELRPN> (segi " " and resi 72 and name n ) force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN> (segi " " and resi 72 and name n ) SELRPN> (segi " " and resi 72 and name ca ) SELRPN> (segi " " and resi 72 and name c ) force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN> (segi " " and resi 72 and name ca ) SELRPN> (segi " " and resi 72 and name c ) SELRPN> (segi " " and resi 73 and name n ) force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN> (segi " " and resi 73 and name n ) SELRPN> (segi " " and resi 73 and name ca ) SELRPN> (segi " " and resi 73 and name c ) force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN> (segi " " and resi 73 and name ca ) SELRPN> (segi " " and resi 73 and name c ) SELRPN> (segi " " and resi 74 and name n ) force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN> (segi " " and resi 74 and name n ) SELRPN> (segi " " and resi 74 and name ca ) SELRPN> (segi " " and resi 74 and name c ) force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN> (segi " " and resi 74 and name ca ) SELRPN> (segi " " and resi 74 and name c ) SELRPN> (segi " " and resi 75 and name n ) force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN> (segi " " and resi 75 and name n ) SELRPN> (segi " " and resi 75 and name ca ) SELRPN> (segi " " and resi 75 and name c ) force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN> (segi " " and resi 75 and name ca ) SELRPN> (segi " " and resi 75 and name c ) SELRPN> (segi " " and resi 76 and name n ) force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN> (segi " " and resi 76 and name n ) SELRPN> (segi " " and resi 76 and name ca ) SELRPN> (segi " " and resi 76 and name c ) force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN> (segi " " and resi 76 and name ca ) SELRPN> (segi " " and resi 76 and name c ) SELRPN> (segi " " and resi 77 and name n ) force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN> (segi " " and resi 77 and name n ) SELRPN> (segi " " and resi 77 and name ca ) SELRPN> (segi " " and resi 77 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN> (segi " " and resi 77 and name ca ) SELRPN> (segi " " and resi 77 and name c ) SELRPN> (segi " " and resi 78 and name n ) force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN> (segi " " and resi 78 and name n ) SELRPN> (segi " " and resi 78 and name ca ) SELRPN> (segi " " and resi 78 and name c ) force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN> (segi " " and resi 78 and name ca ) SELRPN> (segi " " and resi 78 and name c ) SELRPN> (segi " " and resi 79 and name n ) force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN> (segi " " and resi 81 and name n ) SELRPN> (segi " " and resi 81 and name ca ) SELRPN> (segi " " and resi 81 and name c ) force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN> (segi " " and resi 81 and name ca ) SELRPN> (segi " " and resi 81 and name c ) SELRPN> (segi " " and resi 82 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN> (segi " " and resi 82 and name n ) SELRPN> (segi " " and resi 82 and name ca ) SELRPN> (segi " " and resi 82 and name c ) force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN> (segi " " and resi 82 and name ca ) SELRPN> (segi " " and resi 82 and name c ) SELRPN> (segi " " and resi 83 and name n ) force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN> (segi " " and resi 83 and name n ) SELRPN> (segi " " and resi 83 and name ca ) SELRPN> (segi " " and resi 83 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN> (segi " " and resi 83 and name ca ) SELRPN> (segi " " and resi 83 and name c ) SELRPN> (segi " " and resi 84 and name n ) force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN> (segi " " and resi 84 and name n ) SELRPN> (segi " " and resi 84 and name ca ) SELRPN> (segi " " and resi 84 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN> (segi " " and resi 84 and name ca ) SELRPN> (segi " " and resi 84 and name c ) SELRPN> (segi " " and resi 85 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN> (segi " " and resi 85 and name n ) SELRPN> (segi " " and resi 85 and name ca ) SELRPN> (segi " " and resi 85 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN> (segi " " and resi 85 and name ca ) SELRPN> (segi " " and resi 85 and name c ) SELRPN> (segi " " and resi 86 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN> (segi " " and resi 86 and name n ) SELRPN> (segi " " and resi 86 and name ca ) SELRPN> (segi " " and resi 86 and name c ) force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN> (segi " " and resi 86 and name ca ) SELRPN> (segi " " and resi 86 and name c ) SELRPN> (segi " " and resi 87 and name n ) force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN> (segi " " and resi 87 and name n ) SELRPN> (segi " " and resi 87 and name ca ) SELRPN> (segi " " and resi 87 and name c ) force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN> (segi " " and resi 87 and name ca ) SELRPN> (segi " " and resi 87 and name c ) SELRPN> (segi " " and resi 88 and name n ) force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN> (segi " " and resi 91 and name n ) SELRPN> (segi " " and resi 91 and name ca ) SELRPN> (segi " " and resi 91 and name c ) force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN> (segi " " and resi 91 and name ca ) SELRPN> (segi " " and resi 91 and name c ) SELRPN> (segi " " and resi 92 and name n ) force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN> (segi " " and resi 92 and name n ) SELRPN> (segi " " and resi 92 and name ca ) SELRPN> (segi " " and resi 92 and name c ) force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN> (segi " " and resi 92 and name ca ) SELRPN> (segi " " and resi 92 and name c ) SELRPN> (segi " " and resi 93 and name n ) force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN> (segi " " and resi 93 and name ca ) SELRPN> (segi " " and resi 93 and name c ) SELRPN> (segi " " and resi 94 and name n ) force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN> (segi " " and resi 94 and name n ) SELRPN> (segi " " and resi 94 and name ca ) SELRPN> (segi " " and resi 94 and name c ) force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN> (segi " " and resi 94 and name ca ) SELRPN> (segi " " and resi 94 and name c ) SELRPN> (segi " " and resi 95 and name n ) force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN> (segi " " and resi 95 and name n ) SELRPN> (segi " " and resi 95 and name ca ) SELRPN> (segi " " and resi 95 and name c ) force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN> (segi " " and resi 95 and name ca ) SELRPN> (segi " " and resi 95 and name c ) SELRPN> (segi " " and resi 96 and name n ) force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN> (segi " " and resi 96 and name n ) SELRPN> (segi " " and resi 96 and name ca ) SELRPN> (segi " " and resi 96 and name c ) force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN> (segi " " and resi 96 and name ca ) SELRPN> (segi " " and resi 96 and name c ) SELRPN> (segi " " and resi 97 and name n ) force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN> (segi " " and resi 97 and name n ) SELRPN> (segi " " and resi 97 and name ca ) SELRPN> (segi " " and resi 97 and name c ) force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN> (segi " " and resi 97 and name ca ) SELRPN> (segi " " and resi 97 and name c ) SELRPN> (segi " " and resi 98 and name n ) force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN> (segi " " and resi 98 and name n ) SELRPN> (segi " " and resi 98 and name ca ) SELRPN> (segi " " and resi 98 and name c ) force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN> (segi " " and resi 98 and name ca ) SELRPN> (segi " " and resi 98 and name c ) SELRPN> (segi " " and resi 99 and name n ) force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN> (segi " " and resi 99 and name n ) SELRPN> (segi " " and resi 99 and name ca ) SELRPN> (segi " " and resi 99 and name c ) force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN> (segi " " and resi 99 and name ca ) SELRPN> (segi " " and resi 99 and name c ) SELRPN> (segi " " and resi 100 and name n ) force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN> (segi " " and resi 101 and name n ) SELRPN> (segi " " and resi 101 and name ca ) SELRPN> (segi " " and resi 101 and name c ) force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN> (segi " " and resi 101 and name ca ) SELRPN> (segi " " and resi 101 and name c ) SELRPN> (segi " " and resi 102 and name n ) force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN> (segi " " and resi 102 and name n ) SELRPN> (segi " " and resi 102 and name ca ) SELRPN> (segi " " and resi 102 and name c ) force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN> (segi " " and resi 102 and name ca ) SELRPN> (segi " " and resi 102 and name c ) SELRPN> (segi " " and resi 103 and name n ) force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN> (segi " " and resi 103 and name n ) SELRPN> (segi " " and resi 103 and name ca ) SELRPN> (segi " " and resi 103 and name c ) force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN> (segi " " and resi 103 and name ca ) SELRPN> (segi " " and resi 103 and name c ) SELRPN> (segi " " and resi 104 and name n ) force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN> (segi " " and resi 105 and name n ) SELRPN> (segi " " and resi 105 and name ca ) SELRPN> (segi " " and resi 105 and name c ) force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN> (segi " " and resi 105 and name ca ) SELRPN> (segi " " and resi 105 and name c ) SELRPN> (segi " " and resi 106 and name n ) force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN> (segi " " and resi 106 and name n ) SELRPN> (segi " " and resi 106 and name ca ) SELRPN> (segi " " and resi 106 and name c ) force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN> (segi " " and resi 106 and name ca ) SELRPN> (segi " " and resi 106 and name c ) SELRPN> (segi " " and resi 107 and name n ) force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN> (segi " " and resi 107 and name n ) SELRPN> (segi " " and resi 107 and name ca ) SELRPN> (segi " " and resi 107 and name c ) force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN> (segi " " and resi 107 and name ca ) SELRPN> (segi " " and resi 107 and name c ) SELRPN> (segi " " and resi 108 and name n ) force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN> (segi " " and resi 108 and name n ) SELRPN> (segi " " and resi 108 and name ca ) SELRPN> (segi " " and resi 108 and name c ) force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN> (segi " " and resi 108 and name ca ) SELRPN> (segi " " and resi 108 and name c ) SELRPN> (segi " " and resi 109 and name n ) force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN> (segi " " and resi 110 and name n ) SELRPN> (segi " " and resi 110 and name ca ) SELRPN> (segi " " and resi 110 and name c ) force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN> (segi " " and resi 110 and name ca ) SELRPN> (segi " " and resi 110 and name c ) SELRPN> (segi " " and resi 111 and name n ) force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN> (segi " " and resi 111 and name n ) SELRPN> (segi " " and resi 111 and name ca ) SELRPN> (segi " " and resi 111 and name c ) force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN> (segi " " and resi 111 and name ca ) SELRPN> (segi " " and resi 111 and name c ) SELRPN> (segi " " and resi 112 and name n ) force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN> (segi " " and resi 112 and name n ) SELRPN> (segi " " and resi 112 and name ca ) SELRPN> (segi " " and resi 112 and name c ) force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN> (segi " " and resi 112 and name ca ) SELRPN> (segi " " and resi 112 and name c ) SELRPN> (segi " " and resi 113 and name n ) force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN> (segi " " and resi 113 and name n ) SELRPN> (segi " " and resi 113 and name ca ) SELRPN> (segi " " and resi 113 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN> (segi " " and resi 113 and name ca ) SELRPN> (segi " " and resi 113 and name c ) SELRPN> (segi " " and resi 114 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN> (segi " " and resi 114 and name n ) SELRPN> (segi " " and resi 114 and name ca ) SELRPN> (segi " " and resi 114 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN> (segi " " and resi 114 and name ca ) SELRPN> (segi " " and resi 114 and name c ) SELRPN> (segi " " and resi 115 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN> (segi " " and resi 115 and name n ) SELRPN> (segi " " and resi 115 and name ca ) SELRPN> (segi " " and resi 115 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN> (segi " " and resi 115 and name ca ) SELRPN> (segi " " and resi 115 and name c ) SELRPN> (segi " " and resi 116 and name n ) force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN> (segi " " and resi 116 and name n ) SELRPN> (segi " " and resi 116 and name ca ) SELRPN> (segi " " and resi 116 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN> (segi " " and resi 116 and name ca ) SELRPN> (segi " " and resi 116 and name c ) SELRPN> (segi " " and resi 117 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN> (segi " " and resi 117 and name n ) SELRPN> (segi " " and resi 117 and name ca ) SELRPN> (segi " " and resi 117 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN> (segi " " and resi 117 and name ca ) SELRPN> (segi " " and resi 117 and name c ) SELRPN> (segi " " and resi 118 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN> (segi " " and resi 118 and name n ) SELRPN> (segi " " and resi 118 and name ca ) SELRPN> (segi " " and resi 118 and name c ) force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN> (segi " " and resi 118 and name ca ) SELRPN> (segi " " and resi 118 and name c ) SELRPN> (segi " " and resi 119 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN> (segi " " and resi 119 and name n ) SELRPN> (segi " " and resi 119 and name ca ) SELRPN> (segi " " and resi 119 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN> (segi " " and resi 119 and name ca ) SELRPN> (segi " " and resi 119 and name c ) SELRPN> (segi " " and resi 120 and name n ) force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN> (segi " " and resi 120 and name n ) SELRPN> (segi " " and resi 120 and name ca ) SELRPN> (segi " " and resi 120 and name c ) force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN> (segi " " and resi 120 and name ca ) SELRPN> (segi " " and resi 120 and name c ) SELRPN> (segi " " and resi 121 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN> (segi " " and resi 121 and name n ) SELRPN> (segi " " and resi 121 and name ca ) SELRPN> (segi " " and resi 121 and name c ) force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN> (segi " " and resi 121 and name ca ) SELRPN> (segi " " and resi 121 and name c ) SELRPN> (segi " " and resi 122 and name n ) force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN> (segi " " and resi 122 and name n ) SELRPN> (segi " " and resi 122 and name ca ) SELRPN> (segi " " and resi 122 and name c ) force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN> (segi " " and resi 122 and name ca ) SELRPN> (segi " " and resi 122 and name c ) SELRPN> (segi " " and resi 123 and name n ) force-constant= 1 -22 26 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> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end CONS> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>evaluate ($accept = 0) X-PLOR> X-PLOR>print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR>evaluate ($v_noe = $violations) X-PLOR>print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR>evaluate ($v_noe_0.5 = $violations) X-PLOR>print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 808 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG2 R= 4.539 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.439 E(NOE)= 9.622 NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR>evaluate ($v_noe_0.4 = $violations) X-PLOR>print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 808 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG2 R= 4.539 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.439 E(NOE)= 9.622 NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR>evaluate ($v_noe_0.3 = $violations) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.345 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.205 E(NOE)= 2.107 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.164 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.204 E(NOE)= 2.071 ========== spectrum 1 restraint 583 ========== set-i-atoms 41 VAL HN set-j-atoms 98 LEU HN R= 4.194 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.214 E(NOE)= 2.296 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.539 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.299 E(NOE)= 4.461 ========== spectrum 1 restraint 808 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG2 R= 4.539 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.439 E(NOE)= 9.622 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 5 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 5 of 1468 NOEs X-PLOR>evaluate ($v_noe_0.2 = $violations) X-PLOR>print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.987 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.187 E(NOE)= 1.756 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.993 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.133 E(NOE)= 0.880 ========== spectrum 1 restraint 35 ========== set-i-atoms 100 GLU HA set-j-atoms 100 GLU HB2 R= 3.029 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.129 E(NOE)= 0.831 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.910 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.140 E(NOE)= 0.975 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.345 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.205 E(NOE)= 2.107 ========== spectrum 1 restraint 90 ========== set-i-atoms 35 ASN HN set-j-atoms 35 ASN HB1 R= 3.059 NOE= 0.00 (- 0.00/+ 2.93) Delta= -0.129 E(NOE)= 0.838 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.164 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.204 E(NOE)= 2.071 ========== spectrum 1 restraint 198 ========== set-i-atoms 114 GLU HA set-j-atoms 117 SER HN R= 3.247 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.107 E(NOE)= 0.572 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.361 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.191 E(NOE)= 1.819 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.918 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.148 E(NOE)= 1.089 ========== spectrum 1 restraint 286 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG1 R= 3.898 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.108 E(NOE)= 0.585 ========== spectrum 1 restraint 347 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG1 R= 4.213 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.113 E(NOE)= 0.634 ========== spectrum 1 restraint 557 ========== set-i-atoms 89 ILE HD11 89 ILE HD12 89 ILE HD13 set-j-atoms 96 MET HB1 R= 5.403 NOE= 0.00 (- 0.00/+ 5.29) Delta= -0.113 E(NOE)= 0.635 ========== spectrum 1 restraint 583 ========== set-i-atoms 41 VAL HN set-j-atoms 98 LEU HN R= 4.194 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.214 E(NOE)= 2.296 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.531 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.111 E(NOE)= 0.618 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.513 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.153 E(NOE)= 1.178 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.600 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.180 E(NOE)= 1.628 ========== spectrum 1 restraint 724 ========== set-i-atoms 53 CYS HB1 set-j-atoms 54 ARG HN R= 3.843 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 728 ========== set-i-atoms 46 THR HN set-j-atoms 46 THR HB R= 3.431 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.645 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.165 E(NOE)= 1.364 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.539 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.299 E(NOE)= 4.461 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.140 E(NOE)= 0.986 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.223 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.143 E(NOE)= 1.027 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.174 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.134 E(NOE)= 0.900 ========== spectrum 1 restraint 808 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG2 R= 4.539 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.439 E(NOE)= 9.622 ========== spectrum 1 restraint 840 ========== set-i-atoms 54 ARG HN set-j-atoms 54 ARG HG2 R= 4.650 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.110 E(NOE)= 0.604 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.505 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.155 E(NOE)= 1.196 ========== spectrum 1 restraint 847 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG2 R= 3.911 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.121 E(NOE)= 0.732 ========== spectrum 1 restraint 965 ========== set-i-atoms 49 TRP HB2 set-j-atoms 49 TRP HD1 R= 3.715 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.135 E(NOE)= 0.912 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 29 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 29 of 1468 NOEs X-PLOR>evaluate ($v_noe_0.1 = $violations) X-PLOR>evaluate ($rms_noe = $result) X-PLOR> X-PLOR>print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.541 X-PLOR>evaluate ($rms_cdih=$result) X-PLOR>evaluate ($v_cdih = $violations) 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 = $result) X-PLOR>evaluate ($v_coup = $violations) 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 = $result) X-PLOR>evaluate ($v_sani = $violations) 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) X-PLOR>evaluate( $v_vean = $violations) X-PLOR> X-PLOR>if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR>if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR>else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR>end if X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN> (not resname TIP* and not resname ANI) CONS>end X-PLOR> X-PLOR>print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 54 NE | 54 HE ) 1.283 0.980 0.303 91.555 1000.000 Number of violations greater 0.050: 1 RMS deviation= 0.011 X-PLOR>evaluate ($rms_bonds=$result) X-PLOR>print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 23 CA | 23 CB | 23 OG1 ) 104.076 109.600 -5.524 4.648 500.000 ( 23 OG1 | 23 CB | 23 CG2 ) 104.110 109.300 -5.190 4.102 500.000 ( 26 CA | 26 CB | 26 OG1 ) 104.115 109.600 -5.485 4.583 500.000 ( 26 OG1 | 26 CB | 26 CG2 ) 104.129 109.300 -5.171 4.073 500.000 ( 39 CA | 39 CB | 39 OG1 ) 104.142 109.600 -5.458 4.538 500.000 ( 39 OG1 | 39 CB | 39 CG2 ) 104.088 109.300 -5.212 4.138 500.000 ( 46 CA | 46 CB | 46 OG1 ) 104.099 109.600 -5.501 4.609 500.000 ( 46 OG1 | 46 CB | 46 CG2 ) 104.103 109.300 -5.197 4.113 500.000 ( 54 CD | 54 NE | 54 HE ) 91.065 118.099 -27.034 111.314 500.000 ( 54 HE | 54 NE | 54 CZ ) 143.216 119.249 23.967 87.487 500.000 ( 77 CA | 77 CB | 77 OG1 ) 104.082 109.600 -5.518 4.638 500.000 ( 77 OG1 | 77 CB | 77 CG2 ) 104.058 109.300 -5.242 4.185 500.000 ( 94 CA | 94 CB | 94 OG1 ) 104.131 109.600 -5.469 4.556 500.000 ( 94 OG1 | 94 CB | 94 CG2 ) 104.062 109.300 -5.238 4.179 500.000 ( 118 CA | 118 CB | 118 OG1 ) 104.118 109.600 -5.482 4.577 500.000 ( 118 OG1 | 118 CB | 118 CG2 ) 104.065 109.300 -5.235 4.175 500.000 Number of violations greater 5.000: 16 RMS deviation= 1.271 X-PLOR>evaluate ($rms_angles=$result) X-PLOR>print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 54 NE | 54 CD | 54 CZ | 54 HE ) -8.089 0.005 8.094 9.978 500.000 0 Number of violations greater 5.000: 1 RMS deviation= 0.490 X-PLOR>evaluate ($rms_impropers=$result) X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11038 exclusions, 5043 interactions(1-4) and 5995 GB exclusions NBONDS: found 188521 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-649.025 grad(E)=135.556 E(BOND)=227.762 E(ANGL)=886.981 | | E(DIHE)=895.336 E(IMPR)=37.720 E(VDW )=1217.697 E(ELEC)=-3972.529 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | 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 | ------------------------------------------------------------------------------- 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 X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 266 current= 0 HEAP: maximum use= 1576698 current use= 822672 X-PLOR: total CPU time= 2.1500 s X-PLOR: entry time at 16:23:36 10-Sep-04 X-PLOR: exit time at 16:23:38 10-Sep-04