XPLOR-NIH version 2.10-pre1 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: [unknown] on: x86/Linux at: 09-Mar-05 12:09:57 X-PLOR>remarks param6.inp X-PLOR>remarks more tests for learning and reducing parameters X-PLOR>remarks Axel T. Brunger X-PLOR>remarks ================================== X-PLOR> X-PLOR>topology reset @TOPPAR:topallhdg.pro end {* this is the DG-version of this file *} ASSFIL: file /home/schwitrs/xplor/toppar/topallhdg.pro opened. RTFRDR>remark file topallhdg.pro RTFRDR>remark geometric energy function topology for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark RTFRDR>remark history: RTFRDR>remark RTFRDR>remark XPLOR topology file TOPALLHSA.PRO, all hydrogens, RTFRDR>remark for simulated annealing, to be used with PARALLHSA.PRO RTFRDR>remark based on TOPALLH6.PRO. RTFRDR>remark internal coordinates from TOPH19.PRO. RTFRDR> RTFRDR>! all dihedrals defining planarity have been converted to impropers, RTFRDR>! the only dihedrals left are around rotatable bonds. RTFRDR>! some additional impropers were included in the rings to define planarity RTFRDR>! better. patches are included to define chirality at stereospecifically RTFRDR>! assigned prochiral centres and convert from trans to cis peptide bond. RTFRDR>! modifications by M. Nilges and P. Kraulis. RTFRDR>! added stereospecific impropers for all pro-chiral centers (ATB) RTFRDR> RTFRDR> RTFRDR>set message off echo off end RTFRDR> end {* this is the DG-version of this file *} X-PLOR> X-PLOR>segment SEGMENT> name="TRYP" SEGMENT> chain CHAIN> LINK PEPP HEAD - * TAIL + PRO END { LINK to PRO } CHAIN> LINK PEPT HEAD - * TAIL + * END CHAIN> FIRSt PROP TAIL + PRO END { nter for PRO } CHAIN> FIRSt NTER TAIL + * END CHAIN> LAST CTER HEAD - * END CHAIN> sequence trp MAPIC: Atom numbers being modified SEQUence-element (terminate with END) = end MAPIC: Atom numbers being modified CHAIN>end SEGMENT>end SEGMNT: 1 residues were inserted into segment "TRYP" XPLOR: current counts (number in parenthesis is maximum) NATOM= 27(MAXA= 200) NBOND= 28(MAXB= 100) NTHETA= 48(MAXT= 100) NGRP= 3(MAXGRP= 100) NPHI= 2(MAXP= 100) NIMPHI= 23(MAXIMP= 100) NDON= 0(MAXPAD= 0) NACC= 0(MAXPAD= 0) NNB= 6(MAXNB= 100) X-PLOR> X-PLOR>parameter PARRDR> @TOPPAR:parallhdg.pro ASSFIL: file /home/schwitrs/xplor/toppar/parallhdg.pro opened. PARRDR>remark file parallhdg.pro PARRDR>remark NOTE: these parameters are DEPRECATED. Please instead use protein.par. PARRDR>remark geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR> PARRDR>set message off echo off end PARRDR> nbonds repel = 0.8 end PARRDR>end X-PLOR> X-PLOR>coor COOR>ATOM 1 CA TRP 1 1.331 1.246 0.096 1.00 0.00 TRYP COOR>ATOM 2 HA TRP 1 1.571 0.780 1.039 1.00 0.00 TRYP X-PLOR> X-PLOR>parameter PARRDR> bond ( all ) ( all ) 400. TOKEN SELRPN: 27 atoms have been selected out of 27 SELRPN: 27 atoms have been selected out of 27 PARRDR> angle ( all ) ( all ) ( all ) 400. TOKEN SELRPN: 27 atoms have been selected out of 27 SELRPN: 27 atoms have been selected out of 27 SELRPN: 27 atoms have been selected out of 27 PARRDR> improper ( all ) ( all ) (all) ( all ) SELRPN: 27 atoms have been selected out of 27 SELRPN: 27 atoms have been selected out of 27 SELRPN: 27 atoms have been selected out of 27 SELRPN: 27 atoms have been selected out of 27 IMPR> 400. TOKEN TOKEN PARRDR> nonbonded ( all ) 0.1 2. 0.1 2. SELRPN: 27 atoms have been selected out of 27 PARRDR>end X-PLOR> X-PLOR>parameter PARRDR> ? BOND C C 1000.000 {sd= 0.017} 1.380 BOND C CA 1000.000 {sd= 0.017} 1.400 BOND C CT 1000.000 {sd= 0.017} 1.530 BOND C HA 1000.000 {sd= 0.017} 1.080 BOND C N 1000.000 {sd= 0.017} 1.305 BOND C NC2 1000.000 {sd= 0.017} 1.305 BOND C NH1 1000.000 {sd= 0.017} 1.305 BOND C NH2 1000.000 {sd= 0.017} 1.305 BOND C NP 1000.000 {sd= 0.017} 1.305 BOND C NR 1000.000 {sd= 0.017} 1.305 BOND C O 1000.000 {sd= 0.017} 1.215 BOND C OC 1000.000 {sd= 0.017} 1.220 BOND C OH 1000.000 {sd= 0.017} 1.380 BOND CA CA 1000.000 {sd= 0.017} 1.400 BOND CA CB 1000.000 {sd= 0.017} 1.404 BOND CA CN 1000.000 {sd= 0.017} 1.400 BOND CA CT 1000.000 {sd= 0.017} 1.510 BOND CA HA 1000.000 {sd= 0.017} 1.080 BOND CB CN 1000.000 {sd= 0.017} 1.419 BOND CB CX 1000.000 {sd= 0.017} 1.459 BOND CC CT 1000.000 {sd= 0.017} 1.504 BOND CC CV 1000.000 {sd= 0.017} 1.375 BOND CC NA 1000.000 {sd= 0.017} 1.385 BOND CC NB 1000.000 {sd= 0.017} 1.385 BOND CN NA 1000.000 {sd= 0.017} 1.380 BOND CP CP 1000.000 {sd= 0.017} 1.500 BOND CP CT 1000.000 {sd= 0.017} 1.490 BOND CP HA 1000.000 {sd= 0.017} 1.080 BOND CP N 1000.000 {sd= 0.017} 1.470 BOND CP NH3 1000.000 {sd= 0.017} 1.470 BOND CR HA 1000.000 {sd= 0.017} 1.080 BOND CR NA 1000.000 {sd= 0.017} 1.343 BOND CR NB 1000.000 {sd= 0.017} 1.335 BOND CT CT 1000.000 {sd= 0.017} 1.530 BOND CT CX 1000.000 {sd= 0.017} 1.495 BOND CT HA 1000.000 {sd= 0.017} 1.080 BOND CT N 1000.000 {sd= 0.017} 1.490 BOND CT NC2 1000.000 {sd= 0.017} 1.490 BOND CT NH1 1000.000 {sd= 0.017} 1.490 BOND CT NH2 1000.000 {sd= 0.017} 1.490 BOND CT NH3 1000.000 {sd= 0.017} 1.490 BOND CT OH 1000.000 {sd= 0.017} 1.420 BOND CT S 1000.000 {sd= 0.017} 1.810 BOND CV HA 1000.000 {sd= 0.017} 1.080 BOND CV NA 1000.000 {sd= 0.017} 1.394 BOND CV NB 1000.000 {sd= 0.017} 1.394 BOND CW CX 1000.000 {sd= 0.017} 1.352 BOND CW HA 1000.000 {sd= 0.017} 1.080 BOND CW NA 1000.000 {sd= 0.017} 1.381 BOND H NA 1000.000 {sd= 0.017} 0.980 BOND H NB 1000.000 {sd= 0.017} 0.980 BOND H NH1 1000.000 {sd= 0.017} 0.980 BOND H NH2 1000.000 {sd= 0.017} 0.980 BOND H OH 1000.000 {sd= 0.017} 0.960 BOND H S 1000.000 {sd= 0.017} 0.960 BOND HC NC2 1000.000 {sd= 0.017} 1.000 BOND HC NH1 1000.000 {sd= 0.017} 0.980 BOND HC NH3 1000.000 {sd= 0.017} 1.040 BOND S S 1000.000 {sd= 0.017} 2.020 ANGLe C C C 500.00 {sd= 1.394} 126.5000 ANGLe C C CT 500.00 {sd= 1.394} 122.3000 ANGLe C C HA 500.00 {sd= 1.394} 120.0000 ANGLe C C NH1 500.00 {sd= 1.394} 108.6000 ANGLe C C NP 500.00 {sd= 1.394} 109.5000 ANGLe C C NR 500.00 {sd= 1.394} 109.5000 ANGLe C C OH 500.00 {sd= 1.394} 122.3000 ANGLe C CA CA 500.00 {sd= 1.394} 120.0000 ANGLe C CA HA 500.00 {sd= 1.394} 120.0000 ANGLe C CT CT 500.00 {sd= 1.394} 109.5000 ANGLe C CT HA 500.00 {sd= 1.394} 109.5000 ANGLe C CT N 500.00 {sd= 1.394} 109.5000 ANGLe C CT NH1 500.00 {sd= 1.394} 109.5000 ANGLe C CT NH2 500.00 {sd= 1.394} 109.5000 ANGLe C CT NH3 500.00 {sd= 1.394} 109.5000 ANGLe C N CP 500.00 {sd= 1.394} 125.0000 ANGLe C N CT 500.00 {sd= 1.394} 119.1000 ANGLe C NC2 CT 500.00 {sd= 1.394} 107.5000 ANGLe C NC2 HC 500.00 {sd= 1.394} 120.0000 ANGLe C NH1 C 500.00 {sd= 1.394} 119.1000 ANGLe C NH1 CT 500.00 {sd= 1.394} 120.0000 ANGLe C NH1 H 500.00 {sd= 1.394} 120.0000 ANGLe C NH2 H 500.00 {sd= 1.394} 120.0000 ANGLe C NH3 CP 500.00 {sd= 1.394} 125.0000 ANGLe C NP C 500.00 {sd= 1.394} 106.0000 ANGLe C NR C 500.00 {sd= 1.394} 106.0000 ANGLe C OH H 500.00 {sd= 1.394} 108.0000 ANGLe CA C CA 500.00 {sd= 1.394} 120.0000 ANGLe CA C OH 500.00 {sd= 1.394} 120.0000 ANGLe CA CA CA 500.00 {sd= 1.394} 120.0000 ANGLe CA CA CB 500.00 {sd= 1.394} 120.0000 ANGLe CA CA CN 500.00 {sd= 1.394} 120.0000 ANGLe CA CA CT 500.00 {sd= 1.394} 120.0000 ANGLe CA CA HA 500.00 {sd= 1.394} 120.0000 ANGLe CA CB CN 500.00 {sd= 1.394} 118.0000 ANGLe CA CB CX 500.00 {sd= 1.394} 133.2000 ANGLe CA CN CB 500.00 {sd= 1.394} 122.0000 ANGLe CA CN NA 500.00 {sd= 1.394} 133.6000 ANGLe CA CT CT 500.00 {sd= 1.394} 109.5000 ANGLe CA CT HA 500.00 {sd= 1.394} 109.5000 ANGLe CB CA HA 500.00 {sd= 1.394} 120.0000 ANGLe CB CN NA 500.00 {sd= 1.394} 104.4000 ANGLe CB CX CT 500.00 {sd= 1.394} 128.6000 ANGLe CB CX CW 500.00 {sd= 1.394} 106.4000 ANGLe CC CT CT 500.00 {sd= 1.394} 109.5000 ANGLe CC CT HA 500.00 {sd= 1.394} 109.5000 ANGLe CC CV HA 500.00 {sd= 1.394} 125.0500 ANGLe CC CV NB 500.00 {sd= 1.394} 109.9000 ANGLe CC NA CR 500.00 {sd= 1.394} 107.3000 ANGLe CC NA H 500.00 {sd= 1.394} 126.3000 ANGLe CN CA HA 500.00 {sd= 1.394} 120.0000 ANGLe CN CB CX 500.00 {sd= 1.394} 108.8000 ANGLe CN NA CW 500.00 {sd= 1.394} 111.6000 ANGLe CN NA H 500.00 {sd= 1.394} 123.1000 ANGLe CP CP CT 500.00 {sd= 1.394} 106.1000 ANGLe CP CP HA 500.00 {sd= 1.394} 109.5000 ANGLe CP CP N 500.00 {sd= 1.394} 103.2000 ANGLe CP CP NH3 500.00 {sd= 1.394} 103.2000 ANGLe CP CT CT 500.00 {sd= 1.394} 104.5000 ANGLe CP CT HA 500.00 {sd= 1.394} 109.5000 ANGLe CP N CT 500.00 {sd= 1.394} 112.0000 ANGLe CP NH3 CT 500.00 {sd= 1.394} 112.0000 ANGLe CR NA H 500.00 {sd= 1.394} 126.3000 ANGLe CR NB CV 500.00 {sd= 1.394} 105.3000 ANGLe CR NB H 500.00 {sd= 1.394} 120.0000 ANGLe CT C N 500.00 {sd= 1.394} 115.7000 ANGLe CT C NH1 500.00 {sd= 1.394} 117.5000 ANGLe CT C NH2 500.00 {sd= 1.394} 120.0000 ANGLe CT C O 500.00 {sd= 1.394} 121.2500 ANGLe CT C OC 500.00 {sd= 1.394} 118.0000 ANGLe CT C OH 500.00 {sd= 1.394} 117.5000 ANGLe CT CC CV 500.00 {sd= 1.394} 131.9000 ANGLe CT CC NA 500.00 {sd= 1.394} 122.2000 ANGLe CT CP HA 500.00 {sd= 1.394} 109.5000 ANGLe CT CT CT 500.00 {sd= 1.394} 109.5000 ANGLe CT CT CX 500.00 {sd= 1.394} 109.5000 ANGLe CT CT HA 500.00 {sd= 1.394} 109.5000 ANGLe CT CT N 500.00 {sd= 1.394} 104.0000 ANGLe CT CT NC2 500.00 {sd= 1.394} 109.5000 ANGLe CT CT NH1 500.00 {sd= 1.394} 104.0000 ANGLe CT CT NH2 500.00 {sd= 1.394} 104.0000 ANGLe CT CT NH3 500.00 {sd= 1.394} 104.0000 ANGLe CT CT OH 500.00 {sd= 1.394} 109.5000 ANGLe CT CT S 500.00 {sd= 1.394} 109.5000 ANGLe CT CX CW 500.00 {sd= 1.394} 125.0000 ANGLe CT N CT 500.00 {sd= 1.394} 119.0000 ANGLe CT NC2 HC 500.00 {sd= 1.394} 107.5000 ANGLe CT NH1 H 500.00 {sd= 1.394} 120.0000 ANGLe CT NH2 H 500.00 {sd= 1.394} 120.0000 ANGLe CT NH3 HC 500.00 {sd= 1.394} 109.5000 ANGLe CT OH H 500.00 {sd= 1.394} 108.0000 ANGLe CT S CT 500.00 {sd= 1.394} 97.2000 ANGLe CT S H 500.00 {sd= 1.394} 108.0000 ANGLe CT S S 500.00 {sd= 1.394} 104.2000 ANGLe CV CC NA 500.00 {sd= 1.394} 105.9000 ANGLe CV NB H 500.00 {sd= 1.394} 120.0000 ANGLe CW NA H 500.00 {sd= 1.394} 125.3000 ANGLe CX CT HA 500.00 {sd= 1.394} 109.5000 ANGLe CX CW HA 500.00 {sd= 1.394} 125.6500 ANGLe CX CW NA 500.00 {sd= 1.394} 108.7000 ANGLe H NH1 H 500.00 {sd= 1.394} 107.5000 ANGLe H NH2 H 500.00 {sd= 1.394} 120.0000 ANGLe HA C NH1 500.00 {sd= 1.394} 120.0000 ANGLe HA C NH2 500.00 {sd= 1.394} 120.0000 ANGLe HA C NR 500.00 {sd= 1.394} 120.0000 ANGLe HA C O 500.00 {sd= 1.394} 120.0000 ANGLe HA CP HA 500.00 {sd= 1.394} 109.5000 ANGLe HA CP N 500.00 {sd= 1.394} 109.5000 ANGLe HA CP NH3 500.00 {sd= 1.394} 109.5000 ANGLe HA CR NA 500.00 {sd= 1.394} 124.2000 ANGLe HA CR NB 500.00 {sd= 1.394} 124.2000 ANGLe HA CT HA 500.00 {sd= 1.394} 109.5000 ANGLe HA CT N 500.00 {sd= 1.394} 109.5000 ANGLe HA CT NC2 500.00 {sd= 1.394} 109.5000 ANGLe HA CT NH1 500.00 {sd= 1.394} 109.5000 ANGLe HA CT NH3 500.00 {sd= 1.394} 109.5000 ANGLe HA CT OH 500.00 {sd= 1.394} 109.5000 ANGLe HA CT S 500.00 {sd= 1.394} 109.5000 ANGLe HA CV NB 500.00 {sd= 1.394} 125.0500 ANGLe HA CW NA 500.00 {sd= 1.394} 125.6500 ANGLe HC NC2 HC 500.00 {sd= 1.394} 120.0000 ANGLe HC NH3 HC 500.00 {sd= 1.394} 109.5000 ANGLe N C O 500.00 {sd= 1.394} 124.5000 ANGLe NA CR NB 500.00 {sd= 1.394} 111.6000 ANGLe NC2 C NC2 500.00 {sd= 1.394} 120.0000 ANGLe NC2 C NH1 500.00 {sd= 1.394} 120.0000 ANGLe NH1 C NR 500.00 {sd= 1.394} 117.0000 ANGLe NH1 C O 500.00 {sd= 1.394} 121.2500 ANGLe NH2 C O 500.00 {sd= 1.394} 120.6000 ANGLe O C OH 500.00 {sd= 1.394} 124.5000 ANGLe OC C OC 500.00 {sd= 1.394} 124.0000 DIHEdral CA CA CT CT 0.00 {sd=999999.000} 3 0.0000 DIHEdral CT CT CX CW 0.00 {sd=999999.000} 3 0.0000 DIHEdral NA CC CT CT 0.00 {sd=999999.000} 3 0.0000 DIHEdral X C CT X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X CT CT X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X CT NH1 X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X CT S X 0.00 {sd=999999.000} 3 0.0000 IMPRoper C CA CA CA 500.00 {sd= 1.394} 0 0.0000 IMPRoper C CA CA HA 500.00 {sd= 1.394} 0 180.0000 IMPRoper C CP N CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper C CT CT N 500.00 {sd= 1.394} 0 180.0000 IMPRoper C CT CT NH1 500.00 {sd= 1.394} 0 180.0000 IMPRoper C CT HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper C CT N CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper C CT NH1 CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper C NH1 HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper C NH3 HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper C O N CT 500.00 {sd= 1.394} 0 0.0000 IMPRoper C O NH1 CT 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X C 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X CT 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X H 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X HA 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X N 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X NC2 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X NH1 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X NH2 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X NR 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X O 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X OC 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X OH 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA C CA CA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA C CA HA 500.00 {sd= 1.394} 0 180.0000 IMPRoper CA CA C HA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CA C OH 500.00 {sd= 1.394} 0 180.0000 IMPRoper CA CA CA CA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CA CA CB 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CA CA CN 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CA CA CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper CA CA CA HA 500.00 {sd= 1.394} 0 180.0000 IMPRoper CA CA CB CA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CA CB CN 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CA CB CX 500.00 {sd= 1.394} 0 180.0000 IMPRoper CA CA CB HA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CA CN CA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CA CN CB 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CA CN NA 500.00 {sd= 1.394} 0 180.0000 IMPRoper CA CB CN CA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CB CN NA 500.00 {sd= 1.394} 0 180.0000 IMPRoper CA CB CX CW 500.00 {sd= 1.394} 0 180.0000 IMPRoper CA CN CA HA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CN CB CX 500.00 {sd= 1.394} 0 180.0000 IMPRoper CA CN CX CB 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CN NA CW 500.00 {sd= 1.394} 0 180.0000 IMPRoper CA CT HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper CB CN NA CW 500.00 {sd= 1.394} 0 0.0000 IMPRoper CB CN NA H 500.00 {sd= 1.394} 0 180.0000 IMPRoper CB CX CW NA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CC CT HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper CC CT NA CV 500.00 {sd= 1.394} 0 0.0000 IMPRoper CC CV NB CR 500.00 {sd= 1.394} 0 0.0000 IMPRoper CC NA CR NB 500.00 {sd= 1.394} 0 0.0000 IMPRoper CN CB CA NA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CN CB CX CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper CN CB CX CW 500.00 {sd= 1.394} 0 0.0000 IMPRoper CN NA CW CX 500.00 {sd= 1.394} 0 0.0000 IMPRoper CN NA CW HA 500.00 {sd= 1.394} 0 180.0000 IMPRoper CP C N CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper CP CT CT N 500.00 {sd= 1.394} 0 25.0000 IMPRoper CP CT CT NH3 500.00 {sd= 1.394} 0 25.0000 IMPRoper CP CT HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper CR NA CC CV 500.00 {sd= 1.394} 0 0.0000 IMPRoper CR NA NB HA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT C H NH1 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT C N CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper CT C N HA 500.00 {sd= 1.394} 0 65.9770 IMPRoper CT C NH1 CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper CT C NH1 H 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT C NH1 HA 500.00 {sd= 1.394} 0 65.9770 IMPRoper CT C NH2 H 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT C NH3 HA 500.00 {sd= 1.394} 0 65.9770 IMPRoper CT CB CW CX 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT CT CT HA 500.00 {sd= 1.394} 0 -65.9770 IMPRoper CT CT HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper CT N C HA 500.00 {sd= 1.394} 0 65.9770 IMPRoper CT N C O 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT NH1 C HA 500.00 {sd= 1.394} 0 65.9770 IMPRoper CT NH1 C O 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT NH3 C HA 500.00 {sd= 1.394} 0 65.9770 IMPRoper CT OH CT HA 500.00 {sd= 1.394} 0 65.9770 IMPRoper CT X X N 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT X X NC2 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT X X NH1 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT X X NH3 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT X X NR 500.00 {sd= 1.394} 0 0.0000 IMPRoper CV NB CC HA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CV NB CR NA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CW CX NA HA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CX CB CN NA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CX CT HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper H CC CR NA 500.00 {sd= 1.394} 0 0.0000 IMPRoper H CN CW NA 500.00 {sd= 1.394} 0 0.0000 IMPRoper H CV CR NB 500.00 {sd= 1.394} 0 0.0000 IMPRoper H X X NH1 500.00 {sd= 1.394} 0 0.0000 IMPRoper H X X NH2 500.00 {sd= 1.394} 0 0.0000 IMPRoper H X X O 500.00 {sd= 1.394} 0 0.0000 IMPRoper HA CT HA HA 500.00 {sd= 1.394} 0 -66.5140 IMPRoper HA HA CP N 500.00 {sd= 1.394} 0 -70.8740 IMPRoper HA HA CP NH3 500.00 {sd= 1.394} 0 -70.8740 IMPRoper HA HA CT N 500.00 {sd= 1.394} 0 -70.8740 IMPRoper HA HA CT NH1 500.00 {sd= 1.394} 0 -70.8740 IMPRoper HA HA CT NH3 500.00 {sd= 1.394} 0 -70.8740 IMPRoper HA HA CT OH 500.00 {sd= 1.394} 0 -71.8840 IMPRoper HA HA CT S 500.00 {sd= 1.394} 0 -73.2300 IMPRoper HA HA S HA 500.00 {sd= 1.394} 0 -66.0000 IMPRoper HC CT HC HC 500.00 {sd= 1.394} 0 -66.0000 IMPRoper HC NC2 CT NH1 500.00 {sd= 1.394} 0 0.0000 IMPRoper HC X X NC2 500.00 {sd= 1.394} 0 0.0000 IMPRoper HC X X NH1 500.00 {sd= 1.394} 0 0.0000 IMPRoper HC X X NH3 500.00 {sd= 1.394} 0 0.0000 IMPRoper NA CC CV NB 500.00 {sd= 1.394} 0 0.0000 IMPRoper NH1 X X NH1 500.00 {sd= 1.394} 0 0.0000 IMPRoper NH1 X X NR 500.00 {sd= 1.394} 0 0.0000 ! eps sigma eps(1:4) sigma(1:4) NONBonded C 0.0903 3.3409 0.0903 3.3409 NONBonded CA 0.1200 3.3409 0.1200 3.3409 NONBonded CB 0.1450 3.3409 0.1450 3.3409 NONBonded CC 0.1450 3.3409 0.1450 3.3409 NONBonded CN 0.1450 3.3409 0.1450 3.3409 NONBonded CP 0.1450 3.3409 0.1450 3.3409 NONBonded CR 0.1200 3.3409 0.1200 3.3409 NONBonded CT 0.0903 3.3409 0.0903 3.3409 NONBonded CV 0.1200 3.3409 0.1200 3.3409 NONBonded CW 0.1200 3.3409 0.1200 3.3409 NONBonded CX 0.1450 3.3409 0.1450 3.3409 NONBonded H 0.0498 2.2272 0.0498 2.2272 NONBonded HA 0.0045 2.2272 0.0045 2.2272 NONBonded HC 0.0498 2.2272 0.0498 2.2272 NONBonded N 0.1592 3.0068 0.1592 3.0068 NONBonded NA 0.1592 3.0068 0.1592 3.0068 NONBonded NB 0.1592 3.0068 0.1592 3.0068 NONBonded NC2 0.1592 3.0068 0.1592 3.0068 NONBonded NH1 0.1592 3.0068 0.1592 3.0068 NONBonded NH2 0.1592 3.0068 0.1592 3.0068 NONBonded NH3 0.1592 3.0068 0.1592 3.0068 NONBonded O 0.2342 2.7755 0.2342 2.7755 NONBonded OC 1.0244 2.7755 1.0244 2.7755 NONBonded OH 0.2342 2.7755 0.2342 2.7755 NONBonded S 0.0239 3.7458 0.0239 3.7458 NBFIx H NB 44.200 1.000 44.200 1.000 NBFIx H O 44.200 1.000 44.200 1.000 NBFIx H OC 44.200 1.000 44.200 1.000 NBFIx H OH 44.200 1.000 44.200 1.000 NBFIx HC NB 44.200 1.000 44.200 1.000 NBFIx HC O 44.200 1.000 44.200 1.000 NBFIx HC OC 44.200 1.000 44.200 1.000 NBFIx HC OH 44.200 1.000 44.200 1.000 PARRDR> learn initialize selection=( all ) mode=nostat end SELRPN: 27 atoms have been selected out of 27 PARRDR> learn accumulate end PARRDR> learn terminate end PARRDR> reduce mode=average end REDUCE: creating 1 new dihedral parameters REDUCE: creating 1 new improper parameters PARRDR> ? BOND C C 1000.000 {sd= 0.017} 1.380 BOND C CA 1000.000 {sd= 0.017} 1.400 BOND C CT 400.000 {sd= 0.027} 1.531 BOND C HA 1000.000 {sd= 0.017} 1.080 BOND C N 1000.000 {sd= 0.017} 1.305 BOND C NC2 1000.000 {sd= 0.017} 1.305 BOND C NH1 1000.000 {sd= 0.017} 1.305 BOND C NH2 1000.000 {sd= 0.017} 1.305 BOND C NP 1000.000 {sd= 0.017} 1.305 BOND C NR 1000.000 {sd= 0.017} 1.305 BOND C O 1000.000 {sd= 0.017} 1.215 BOND C OC 400.000 {sd= 0.027} 1.220 BOND C OH 1000.000 {sd= 0.017} 1.380 BOND CA CA 400.000 {sd= 0.027} 1.397 BOND CA CB 400.000 {sd= 0.027} 1.426 BOND CA CN 400.000 {sd= 0.027} 1.395 BOND CA CT 1000.000 {sd= 0.017} 1.510 BOND CA HA 400.000 {sd= 0.027} 1.080 BOND CB CN 400.000 {sd= 0.027} 1.422 BOND CB CX 400.000 {sd= 0.027} 1.497 BOND CC CT 1000.000 {sd= 0.017} 1.504 BOND CC CV 1000.000 {sd= 0.017} 1.375 BOND CC NA 1000.000 {sd= 0.017} 1.385 BOND CC NB 1000.000 {sd= 0.017} 1.385 BOND CN NA 400.000 {sd= 0.027} 1.373 BOND CP CP 1000.000 {sd= 0.017} 1.500 BOND CP CT 1000.000 {sd= 0.017} 1.490 BOND CP HA 1000.000 {sd= 0.017} 1.080 BOND CP N 1000.000 {sd= 0.017} 1.470 BOND CP NH3 1000.000 {sd= 0.017} 1.470 BOND CR HA 1000.000 {sd= 0.017} 1.080 BOND CR NA 1000.000 {sd= 0.017} 1.343 BOND CR NB 1000.000 {sd= 0.017} 1.335 BOND CT CT 400.000 {sd= 0.027} 1.555 BOND CT CX 400.000 {sd= 0.027} 1.551 BOND CT HA 400.000 {sd= 0.027} 1.078 BOND CT N 1000.000 {sd= 0.017} 1.490 BOND CT NC2 1000.000 {sd= 0.017} 1.490 BOND CT NH1 1000.000 {sd= 0.017} 1.490 BOND CT NH2 1000.000 {sd= 0.017} 1.490 BOND CT NH3 400.000 {sd= 0.027} 1.492 BOND CT OH 1000.000 {sd= 0.017} 1.420 BOND CT S 1000.000 {sd= 0.017} 1.810 BOND CV HA 1000.000 {sd= 0.017} 1.080 BOND CV NA 1000.000 {sd= 0.017} 1.394 BOND CV NB 1000.000 {sd= 0.017} 1.394 BOND CW CX 400.000 {sd= 0.027} 1.379 BOND CW HA 400.000 {sd= 0.027} 1.083 BOND CW NA 400.000 {sd= 0.027} 1.377 BOND H NA 400.000 {sd= 0.027} 0.980 BOND H NB 1000.000 {sd= 0.017} 0.980 BOND H NH1 1000.000 {sd= 0.017} 0.980 BOND H NH2 1000.000 {sd= 0.017} 0.980 BOND H OH 1000.000 {sd= 0.017} 0.960 BOND H S 1000.000 {sd= 0.017} 0.960 BOND HC NC2 1000.000 {sd= 0.017} 1.000 BOND HC NH1 1000.000 {sd= 0.017} 0.980 BOND HC NH3 400.000 {sd= 0.027} 1.040 BOND S S 1000.000 {sd= 0.017} 2.020 ANGLe C C C 500.00 {sd= 1.394} 126.5000 ANGLe C C CT 500.00 {sd= 1.394} 122.3000 ANGLe C C HA 500.00 {sd= 1.394} 120.0000 ANGLe C C NH1 500.00 {sd= 1.394} 108.6000 ANGLe C C NP 500.00 {sd= 1.394} 109.5000 ANGLe C C NR 500.00 {sd= 1.394} 109.5000 ANGLe C C OH 500.00 {sd= 1.394} 122.3000 ANGLe C CA CA 500.00 {sd= 1.394} 120.0000 ANGLe C CA HA 500.00 {sd= 1.394} 120.0000 ANGLe C CT CT 400.00 {sd= 1.559} 108.6104 ANGLe C CT HA 400.00 {sd= 1.559} 108.6131 ANGLe C CT N 500.00 {sd= 1.394} 109.5000 ANGLe C CT NH1 500.00 {sd= 1.394} 109.5000 ANGLe C CT NH2 500.00 {sd= 1.394} 109.5000 ANGLe C CT NH3 400.00 {sd= 1.559} 108.4762 ANGLe C N CP 500.00 {sd= 1.394} 125.0000 ANGLe C N CT 500.00 {sd= 1.394} 119.1000 ANGLe C NC2 CT 500.00 {sd= 1.394} 107.5000 ANGLe C NC2 HC 500.00 {sd= 1.394} 120.0000 ANGLe C NH1 C 500.00 {sd= 1.394} 119.1000 ANGLe C NH1 CT 500.00 {sd= 1.394} 120.0000 ANGLe C NH1 H 500.00 {sd= 1.394} 120.0000 ANGLe C NH2 H 500.00 {sd= 1.394} 120.0000 ANGLe C NH3 CP 500.00 {sd= 1.394} 125.0000 ANGLe C NP C 500.00 {sd= 1.394} 106.0000 ANGLe C NR C 500.00 {sd= 1.394} 106.0000 ANGLe C OH H 500.00 {sd= 1.394} 108.0000 ANGLe CA C CA 500.00 {sd= 1.394} 120.0000 ANGLe CA C OH 500.00 {sd= 1.394} 120.0000 ANGLe CA CA CA 400.00 {sd= 1.559} 120.2719 ANGLe CA CA CB 400.00 {sd= 1.559} 120.7614 ANGLe CA CA CN 400.00 {sd= 1.559} 119.9172 ANGLe CA CA CT 500.00 {sd= 1.394} 120.0000 ANGLe CA CA HA 400.00 {sd= 1.559} 119.7045 ANGLe CA CB CN 400.00 {sd= 1.559} 116.7580 ANGLe CA CB CX 400.00 {sd= 1.559} 135.0761 ANGLe CA CN CB 400.00 {sd= 1.559} 122.0193 ANGLe CA CN NA 400.00 {sd= 1.559} 132.8143 ANGLe CA CT CT 500.00 {sd= 1.394} 109.5000 ANGLe CA CT HA 500.00 {sd= 1.394} 109.5000 ANGLe CB CA HA 400.00 {sd= 1.559} 120.4957 ANGLe CB CN NA 400.00 {sd= 1.559} 105.1664 ANGLe CB CX CT 400.00 {sd= 1.559} 130.4199 ANGLe CB CX CW 400.00 {sd= 1.559} 104.5826 ANGLe CC CT CT 500.00 {sd= 1.394} 109.5000 ANGLe CC CT HA 500.00 {sd= 1.394} 109.5000 ANGLe CC CV HA 500.00 {sd= 1.394} 125.0500 ANGLe CC CV NB 500.00 {sd= 1.394} 109.9000 ANGLe CC NA CR 500.00 {sd= 1.394} 107.3000 ANGLe CC NA H 500.00 {sd= 1.394} 126.3000 ANGLe CN CA HA 400.00 {sd= 1.559} 120.0541 ANGLe CN CB CX 400.00 {sd= 1.559} 108.1640 ANGLe CN NA CW 400.00 {sd= 1.559} 112.5925 ANGLe CN NA H 400.00 {sd= 1.559} 122.6125 ANGLe CP CP CT 500.00 {sd= 1.394} 106.1000 ANGLe CP CP HA 500.00 {sd= 1.394} 109.5000 ANGLe CP CP N 500.00 {sd= 1.394} 103.2000 ANGLe CP CP NH3 500.00 {sd= 1.394} 103.2000 ANGLe CP CT CT 500.00 {sd= 1.394} 104.5000 ANGLe CP CT HA 500.00 {sd= 1.394} 109.5000 ANGLe CP N CT 500.00 {sd= 1.394} 112.0000 ANGLe CP NH3 CT 500.00 {sd= 1.394} 112.0000 ANGLe CR NA H 500.00 {sd= 1.394} 126.3000 ANGLe CR NB CV 500.00 {sd= 1.394} 105.3000 ANGLe CR NB H 500.00 {sd= 1.394} 120.0000 ANGLe CT C N 500.00 {sd= 1.394} 115.7000 ANGLe CT C NH1 500.00 {sd= 1.394} 117.5000 ANGLe CT C NH2 500.00 {sd= 1.394} 120.0000 ANGLe CT C O 500.00 {sd= 1.394} 121.2500 ANGLe CT C OC 400.00 {sd= 1.559} 117.9845 ANGLe CT C OH 500.00 {sd= 1.394} 117.5000 ANGLe CT CC CV 500.00 {sd= 1.394} 131.9000 ANGLe CT CC NA 500.00 {sd= 1.394} 122.2000 ANGLe CT CP HA 500.00 {sd= 1.394} 109.5000 ANGLe CT CT CT 500.00 {sd= 1.394} 109.5000 ANGLe CT CT CX 400.00 {sd= 1.559} 112.9045 ANGLe CT CT HA 400.00 {sd= 1.559} 109.0317 ANGLe CT CT N 500.00 {sd= 1.394} 104.0000 ANGLe CT CT NC2 500.00 {sd= 1.394} 109.5000 ANGLe CT CT NH1 500.00 {sd= 1.394} 104.0000 ANGLe CT CT NH2 500.00 {sd= 1.394} 104.0000 ANGLe CT CT NH3 400.00 {sd= 1.559} 111.0932 ANGLe CT CT OH 500.00 {sd= 1.394} 109.5000 ANGLe CT CT S 500.00 {sd= 1.394} 109.5000 ANGLe CT CX CW 400.00 {sd= 1.559} 124.9744 ANGLe CT N CT 500.00 {sd= 1.394} 119.0000 ANGLe CT NC2 HC 500.00 {sd= 1.394} 107.5000 ANGLe CT NH1 H 500.00 {sd= 1.394} 120.0000 ANGLe CT NH2 H 500.00 {sd= 1.394} 120.0000 ANGLe CT NH3 HC 400.00 {sd= 1.559} 109.5192 ANGLe CT OH H 500.00 {sd= 1.394} 108.0000 ANGLe CT S CT 500.00 {sd= 1.394} 97.2000 ANGLe CT S H 500.00 {sd= 1.394} 108.0000 ANGLe CT S S 500.00 {sd= 1.394} 104.2000 ANGLe CV CC NA 500.00 {sd= 1.394} 105.9000 ANGLe CV NB H 500.00 {sd= 1.394} 120.0000 ANGLe CW NA H 400.00 {sd= 1.559} 124.7944 ANGLe CX CT HA 400.00 {sd= 1.559} 110.0084 ANGLe CX CW HA 400.00 {sd= 1.559} 126.3190 ANGLe CX CW NA 400.00 {sd= 1.559} 109.4866 ANGLe H NH1 H 500.00 {sd= 1.394} 107.5000 ANGLe H NH2 H 500.00 {sd= 1.394} 120.0000 ANGLe HA C NH1 500.00 {sd= 1.394} 120.0000 ANGLe HA C NH2 500.00 {sd= 1.394} 120.0000 ANGLe HA C NR 500.00 {sd= 1.394} 120.0000 ANGLe HA C O 500.00 {sd= 1.394} 120.0000 ANGLe HA CP HA 500.00 {sd= 1.394} 109.5000 ANGLe HA CP N 500.00 {sd= 1.394} 109.5000 ANGLe HA CP NH3 500.00 {sd= 1.394} 109.5000 ANGLe HA CR NA 500.00 {sd= 1.394} 124.2000 ANGLe HA CR NB 500.00 {sd= 1.394} 124.2000 ANGLe HA CT HA 400.00 {sd= 1.559} 107.1046 ANGLe HA CT N 500.00 {sd= 1.394} 109.5000 ANGLe HA CT NC2 500.00 {sd= 1.394} 109.5000 ANGLe HA CT NH1 500.00 {sd= 1.394} 109.5000 ANGLe HA CT NH3 400.00 {sd= 1.559} 109.5132 ANGLe HA CT OH 500.00 {sd= 1.394} 109.5000 ANGLe HA CT S 500.00 {sd= 1.394} 109.5000 ANGLe HA CV NB 500.00 {sd= 1.394} 125.0500 ANGLe HA CW NA 400.00 {sd= 1.559} 124.1813 ANGLe HC NC2 HC 500.00 {sd= 1.394} 120.0000 ANGLe HC NH3 HC 400.00 {sd= 1.559} 109.4232 ANGLe N C O 500.00 {sd= 1.394} 124.5000 ANGLe NA CR NB 500.00 {sd= 1.394} 111.6000 ANGLe NC2 C NC2 500.00 {sd= 1.394} 120.0000 ANGLe NC2 C NH1 500.00 {sd= 1.394} 120.0000 ANGLe NH1 C NR 500.00 {sd= 1.394} 117.0000 ANGLe NH1 C O 500.00 {sd= 1.394} 121.2500 ANGLe NH2 C O 500.00 {sd= 1.394} 120.6000 ANGLe O C OH 500.00 {sd= 1.394} 124.5000 ANGLe OC C OC 400.00 {sd= 1.559} 124.0310 DIHEdral CA CA CT CT 0.00 {sd=999999.000} 3 0.0000 DIHEdral CT CT CX CW 0.00 {sd=999999.000} 0 -83.5693 DIHEdral CX CT CT NH3 0.00 {sd=999999.000} 0 -60.4911 DIHEdral NA CC CT CT 0.00 {sd=999999.000} 3 0.0000 DIHEdral X C CT X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X CT CT X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X CT NH1 X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X CT S X 0.00 {sd=999999.000} 3 0.0000 IMPRoper C CA CA CA 500.00 {sd= 1.394} 0 0.0000 IMPRoper C CA CA HA 500.00 {sd= 1.394} 0 180.0000 IMPRoper C CP N CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper C CT CT N 500.00 {sd= 1.394} 0 180.0000 IMPRoper C CT CT NH1 500.00 {sd= 1.394} 0 180.0000 IMPRoper C CT HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper C CT N CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper C CT NH1 CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper C CT OC OC 400.00 {sd= 1.559} 0 0.0179 IMPRoper C NH1 HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper C NH3 HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper C O N CT 500.00 {sd= 1.394} 0 0.0000 IMPRoper C O NH1 CT 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X C 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X CT 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X H 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X HA 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X N 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X NC2 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X NH1 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X NH2 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X NR 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X O 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X OC 500.00 {sd= 1.394} 0 0.0000 IMPRoper C X X OH 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA C CA CA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA C CA HA 500.00 {sd= 1.394} 0 180.0000 IMPRoper CA CA C HA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CA C OH 500.00 {sd= 1.394} 0 180.0000 IMPRoper CA CA CA CA 400.00 {sd= 1.559} 0 0.1281 IMPRoper CA CA CA CB 400.00 {sd= 1.559} 0 0.0131 IMPRoper CA CA CA CN 400.00 {sd= 1.559} 0 -0.1287 IMPRoper CA CA CA CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper CA CA CA HA 400.00 {sd= 1.559} 0 180.0336 IMPRoper CA CA CB CA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CA CB CN 400.00 {sd= 1.559} 0 -0.1461 IMPRoper CA CA CB CX 400.00 {sd= 1.559} 0 -179.5680 IMPRoper CA CA CB HA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CA CN CA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CA CN CB 400.00 {sd= 1.559} 0 -0.0118 IMPRoper CA CA CN NA 400.00 {sd= 1.559} 0 179.9821 IMPRoper CA CB CN CA 400.00 {sd= 1.559} 0 0.1466 IMPRoper CA CB CN NA 400.00 {sd= 1.559} 0 -179.8488 IMPRoper CA CB CX CW 400.00 {sd= 1.559} 0 -179.8095 IMPRoper CA CN CA HA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CN CB CX 400.00 {sd= 1.559} 0 179.7170 IMPRoper CA CN CX CB 500.00 {sd= 1.394} 0 0.0000 IMPRoper CA CN NA CW 400.00 {sd= 1.559} 0 179.7098 IMPRoper CA CT HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper CB CN NA CW 500.00 {sd= 1.394} 0 0.0000 IMPRoper CB CN NA H 400.00 {sd= 1.559} 0 179.9734 IMPRoper CB CX CW NA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CC CT HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper CC CT NA CV 500.00 {sd= 1.394} 0 0.0000 IMPRoper CC CV NB CR 500.00 {sd= 1.394} 0 0.0000 IMPRoper CC NA CR NB 500.00 {sd= 1.394} 0 0.0000 IMPRoper CN CB CA NA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CN CB CX CT 400.00 {sd= 1.559} 0 179.0161 IMPRoper CN CB CX CW 500.00 {sd= 1.394} 0 0.0000 IMPRoper CN NA CW CX 500.00 {sd= 1.394} 0 0.0000 IMPRoper CN NA CW HA 400.00 {sd= 1.559} 0 179.5564 IMPRoper CP C N CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper CP CT CT N 500.00 {sd= 1.394} 0 25.0000 IMPRoper CP CT CT NH3 500.00 {sd= 1.394} 0 25.0000 IMPRoper CP CT HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper CR NA CC CV 500.00 {sd= 1.394} 0 0.0000 IMPRoper CR NA NB HA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT C H NH1 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT C N CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper CT C N HA 500.00 {sd= 1.394} 0 65.9770 IMPRoper CT C NH1 CT 500.00 {sd= 1.394} 0 180.0000 IMPRoper CT C NH1 H 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT C NH1 HA 500.00 {sd= 1.394} 0 65.9770 IMPRoper CT C NH2 H 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT C NH3 HA 400.00 {sd= 1.559} 0 66.3444 IMPRoper CT CB CW CX 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT CT CT HA 500.00 {sd= 1.394} 0 -65.9770 IMPRoper CT CT HA HA 500.00 {sd= 1.394} 0 -70.8740 IMPRoper CT N C HA 500.00 {sd= 1.394} 0 65.9770 IMPRoper CT N C O 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT NH1 C HA 500.00 {sd= 1.394} 0 65.9770 IMPRoper CT NH1 C O 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT NH3 C HA 500.00 {sd= 1.394} 0 65.9770 IMPRoper CT OH CT HA 500.00 {sd= 1.394} 0 65.9770 IMPRoper CT X X N 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT X X NC2 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT X X NH1 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT X X NH3 500.00 {sd= 1.394} 0 0.0000 IMPRoper CT X X NR 500.00 {sd= 1.394} 0 0.0000 IMPRoper CV NB CC HA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CV NB CR NA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CW CX NA HA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CX CB CN NA 500.00 {sd= 1.394} 0 0.0000 IMPRoper CX CT HA HA 400.00 {sd= 1.559} 0 71.1140 IMPRoper H CC CR NA 500.00 {sd= 1.394} 0 0.0000 IMPRoper H CN CW NA 500.00 {sd= 1.394} 0 0.0000 IMPRoper H CV CR NB 500.00 {sd= 1.394} 0 0.0000 IMPRoper H X X NH1 500.00 {sd= 1.394} 0 0.0000 IMPRoper H X X NH2 500.00 {sd= 1.394} 0 0.0000 IMPRoper H X X O 500.00 {sd= 1.394} 0 0.0000 IMPRoper HA CT HA HA 500.00 {sd= 1.394} 0 -66.5140 IMPRoper HA HA CP N 500.00 {sd= 1.394} 0 -70.8740 IMPRoper HA HA CP NH3 500.00 {sd= 1.394} 0 -70.8740 IMPRoper HA HA CT N 500.00 {sd= 1.394} 0 -70.8740 IMPRoper HA HA CT NH1 500.00 {sd= 1.394} 0 -70.8740 IMPRoper HA HA CT NH3 500.00 {sd= 1.394} 0 -70.8740 IMPRoper HA HA CT OH 500.00 {sd= 1.394} 0 -71.8840 IMPRoper HA HA CT S 500.00 {sd= 1.394} 0 -73.2300 IMPRoper HA HA S HA 500.00 {sd= 1.394} 0 -66.0000 IMPRoper HC CT HC HC 400.00 {sd= 1.559} 0 66.2307 IMPRoper HC NC2 CT NH1 500.00 {sd= 1.394} 0 0.0000 IMPRoper HC X X NC2 500.00 {sd= 1.394} 0 0.0000 IMPRoper HC X X NH1 500.00 {sd= 1.394} 0 0.0000 IMPRoper HC X X NH3 500.00 {sd= 1.394} 0 0.0000 IMPRoper NA CC CV NB 500.00 {sd= 1.394} 0 0.0000 IMPRoper NH1 X X NH1 500.00 {sd= 1.394} 0 0.0000 IMPRoper NH1 X X NR 500.00 {sd= 1.394} 0 0.0000 ! eps sigma eps(1:4) sigma(1:4) NONBonded C 0.0903 3.3409 0.0903 3.3409 NONBonded CA 0.1200 3.3409 0.1200 3.3409 NONBonded CB 0.1450 3.3409 0.1450 3.3409 NONBonded CC 0.1450 3.3409 0.1450 3.3409 NONBonded CN 0.1450 3.3409 0.1450 3.3409 NONBonded CP 0.1450 3.3409 0.1450 3.3409 NONBonded CR 0.1200 3.3409 0.1200 3.3409 NONBonded CT 0.0903 3.3409 0.0903 3.3409 NONBonded CV 0.1200 3.3409 0.1200 3.3409 NONBonded CW 0.1200 3.3409 0.1200 3.3409 NONBonded CX 0.1450 3.3409 0.1450 3.3409 NONBonded H 0.0498 2.2272 0.0498 2.2272 NONBonded HA 0.0045 2.2272 0.0045 2.2272 NONBonded HC 0.0498 2.2272 0.0498 2.2272 NONBonded N 0.1592 3.0068 0.1592 3.0068 NONBonded NA 0.1592 3.0068 0.1592 3.0068 NONBonded NB 0.1592 3.0068 0.1592 3.0068 NONBonded NC2 0.1592 3.0068 0.1592 3.0068 NONBonded NH1 0.1592 3.0068 0.1592 3.0068 NONBonded NH2 0.1592 3.0068 0.1592 3.0068 NONBonded NH3 0.1592 3.0068 0.1592 3.0068 NONBonded O 0.2342 2.7755 0.2342 2.7755 NONBonded OC 1.0244 2.7755 1.0244 2.7755 NONBonded OH 0.2342 2.7755 0.2342 2.7755 NONBonded S 0.0239 3.7458 0.0239 3.7458 NBFIx H NB 44.200 1.000 44.200 1.000 NBFIx H O 44.200 1.000 44.200 1.000 NBFIx H OC 44.200 1.000 44.200 1.000 NBFIx H OH 44.200 1.000 44.200 1.000 NBFIx HC NB 44.200 1.000 44.200 1.000 NBFIx HC O 44.200 1.000 44.200 1.000 NBFIx HC OC 44.200 1.000 44.200 1.000 NBFIx HC OH 44.200 1.000 44.200 1.000 PARRDR>end X-PLOR> X-PLOR>energy end MAKINB: mode 5 found 138 exclusions, 59 interactions(1-4) and 79 GB exclusions --------------- cycle= 1 -------------------------------------------------- | Etotal =0.000 grad(E)=0.000 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.000 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR> X-PLOR> X-PLOR>vector do ( segid="A" ) ( all ) SELRPN: 27 atoms have been selected out of 27 X-PLOR> X-PLOR>duplicate selection=( all ) segid="B" end SELRPN: 27 atoms have been selected out of 27 XPLOR: current counts (number in parenthesis is maximum) NATOM= 54(MAXA= 200) NBOND= 56(MAXB= 100) NTHETA= 96(MAXT= 100) NGRP= 6(MAXGRP= 100) NPHI= 4(MAXP= 100) NIMPHI= 46(MAXIMP= 100) NDON= 0(MAXPAD= 0) NACC= 0(MAXPAD= 0) NNB= 12(MAXNB= 100) X-PLOR> X-PLOR>coor translate vector=( 100. 0. 0. ) selection=( segid "B" ) end SELRPN: 27 atoms have been selected out of 54 COOR: using atom subset. COOR: translation vector =( 100.000000 0.000000 0.000000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>vector ident ( store1 ) ( all ) SELRPN: 54 atoms have been selected out of 54 X-PLOR>vector do ( chemical=encode ( store1 ) ) ( segid "B" ) SELRPN: 27 atoms have been selected out of 54 X-PLOR> X-PLOR>parameter PARRDR> learn initialize selection=( segid "B" ) end SELRPN: 27 atoms have been selected out of 54 PARRDR> learn accumulate end PARRDR> learn terminate end PARRDR> bond ( segid "B" ) ( segid "B" ) 400. TOKEN SELRPN: 27 atoms have been selected out of 54 SELRPN: 27 atoms have been selected out of 54 PARRDR> angle ( segid "B" ) ( segid "B" ) (segid "B") 400. TOKEN SELRPN: 27 atoms have been selected out of 54 SELRPN: 27 atoms have been selected out of 54 SELRPN: 27 atoms have been selected out of 54 PARRDR> improper ( segid "B" ) ( segid "B" ) (segid "B") ( segid "B" ) SELRPN: 27 atoms have been selected out of 54 SELRPN: 27 atoms have been selected out of 54 SELRPN: 27 atoms have been selected out of 54 SELRPN: 27 atoms have been selected out of 54 IMPR> 400. TOKEN TOKEN PARRDR> nonbonded ( segid "B" ) 0.1 2. 0.1 2. SELRPN: 27 atoms have been selected out of 54 PARRDR> PARRDR> verbose Listing of all atom-based (F) and type-based (T) parameters. BOND (ATOM A 1 N ) (ATOM A 1 CA ) 400.000F 1.492F BOND (ATOM A 1 CA ) (ATOM A 1 HA ) 400.000F 1.079F BOND (ATOM A 1 CA ) (ATOM A 1 CB ) 400.000F 1.555F BOND (ATOM A 1 CB ) (ATOM A 1 HB1 ) 400.000F 1.073F BOND (ATOM A 1 CB ) (ATOM A 1 HB2 ) 400.000F 1.081F BOND (ATOM A 1 CB ) (ATOM A 1 CG ) 400.000F 1.551F BOND (ATOM A 1 CG ) (ATOM A 1 CD1 ) 400.000F 1.379F BOND (ATOM A 1 CD1 ) (ATOM A 1 HD1 ) 400.000F 1.083F BOND (ATOM A 1 CG ) (ATOM A 1 CD2 ) 400.000F 1.497F BOND (ATOM A 1 CD1 ) (ATOM A 1 NE1 ) 400.000F 1.377F BOND (ATOM A 1 NE1 ) (ATOM A 1 HE1 ) 400.000F 0.980F BOND (ATOM A 1 NE1 ) (ATOM A 1 CE2 ) 400.000F 1.373F BOND (ATOM A 1 CD2 ) (ATOM A 1 CE2 ) 400.000F 1.422F BOND (ATOM A 1 CD2 ) (ATOM A 1 CE3 ) 400.000F 1.426F BOND (ATOM A 1 CE3 ) (ATOM A 1 HE3 ) 400.000F 1.077F BOND (ATOM A 1 CE2 ) (ATOM A 1 CZ2 ) 400.000F 1.395F BOND (ATOM A 1 CZ2 ) (ATOM A 1 HZ2 ) 400.000F 1.080F BOND (ATOM A 1 CE3 ) (ATOM A 1 CZ3 ) 400.000F 1.404F BOND (ATOM A 1 CZ3 ) (ATOM A 1 HZ3 ) 400.000F 1.080F BOND (ATOM A 1 CZ2 ) (ATOM A 1 CH2 ) 400.000F 1.392F BOND (ATOM A 1 CH2 ) (ATOM A 1 HH2 ) 400.000F 1.081F BOND (ATOM A 1 CZ3 ) (ATOM A 1 CH2 ) 400.000F 1.396F BOND (ATOM A 1 CA ) (ATOM A 1 C ) 400.000F 1.531F BOND (ATOM A 1 HT1 ) (ATOM A 1 N ) 400.000F 1.039F BOND (ATOM A 1 HT2 ) (ATOM A 1 N ) 400.000F 1.041F BOND (ATOM A 1 HT3 ) (ATOM A 1 N ) 400.000F 1.040F BOND (ATOM A 1 C ) (ATOM A 1 OT1 ) 400.000F 1.219F BOND (ATOM A 1 C ) (ATOM A 1 OT2 ) 400.000F 1.220F BOND (ATOM B 1 N ) (ATOM B 1 CA ) 400.000F 1.492F BOND (ATOM B 1 CA ) (ATOM B 1 HA ) 400.000F 1.079F BOND (ATOM B 1 CA ) (ATOM B 1 CB ) 400.000F 1.555F BOND (ATOM B 1 CB ) (ATOM B 1 HB1 ) 400.000F 1.073F BOND (ATOM B 1 CB ) (ATOM B 1 HB2 ) 400.000F 1.081F BOND (ATOM B 1 CB ) (ATOM B 1 CG ) 400.000F 1.551F BOND (ATOM B 1 CG ) (ATOM B 1 CD1 ) 400.000F 1.379F BOND (ATOM B 1 CD1 ) (ATOM B 1 HD1 ) 400.000F 1.083F BOND (ATOM B 1 CG ) (ATOM B 1 CD2 ) 400.000F 1.497F BOND (ATOM B 1 CD1 ) (ATOM B 1 NE1 ) 400.000F 1.377F BOND (ATOM B 1 NE1 ) (ATOM B 1 HE1 ) 400.000F 0.980F BOND (ATOM B 1 NE1 ) (ATOM B 1 CE2 ) 400.000F 1.373F BOND (ATOM B 1 CD2 ) (ATOM B 1 CE2 ) 400.000F 1.422F BOND (ATOM B 1 CD2 ) (ATOM B 1 CE3 ) 400.000F 1.426F BOND (ATOM B 1 CE3 ) (ATOM B 1 HE3 ) 400.000F 1.077F BOND (ATOM B 1 CE2 ) (ATOM B 1 CZ2 ) 400.000F 1.395F BOND (ATOM B 1 CZ2 ) (ATOM B 1 HZ2 ) 400.000F 1.080F BOND (ATOM B 1 CE3 ) (ATOM B 1 CZ3 ) 400.000F 1.404F BOND (ATOM B 1 CZ3 ) (ATOM B 1 HZ3 ) 400.000F 1.080F BOND (ATOM B 1 CZ2 ) (ATOM B 1 CH2 ) 400.000F 1.392F BOND (ATOM B 1 CH2 ) (ATOM B 1 HH2 ) 400.000F 1.081F BOND (ATOM B 1 CZ3 ) (ATOM B 1 CH2 ) 400.000F 1.396F BOND (ATOM B 1 CA ) (ATOM B 1 C ) 400.000F 1.531F BOND (ATOM B 1 HT1 ) (ATOM B 1 N ) 400.000F 1.039F BOND (ATOM B 1 HT2 ) (ATOM B 1 N ) 400.000F 1.041F BOND (ATOM B 1 HT3 ) (ATOM B 1 N ) 400.000F 1.040F BOND (ATOM B 1 C ) (ATOM B 1 OT1 ) 400.000F 1.219F BOND (ATOM B 1 C ) (ATOM B 1 OT2 ) 400.000F 1.220F ANGL (ATOM A 1 N ) (ATOM A 1 CA ) (ATOM A 1 HA ) 400.000F 109.513F UB 0.000F 0.000F ANGL (ATOM A 1 N ) (ATOM A 1 CA ) (ATOM A 1 CB ) 400.000F 111.093F UB 0.000F 0.000F ANGL (ATOM A 1 N ) (ATOM A 1 CA ) (ATOM A 1 C ) 400.000F 108.476F UB 0.000F 0.000F ANGL (ATOM A 1 HA ) (ATOM A 1 CA ) (ATOM A 1 CB ) 400.000F 110.471F UB 0.000F 0.000F ANGL (ATOM A 1 HA ) (ATOM A 1 CA ) (ATOM A 1 C ) 400.000F 108.613F UB 0.000F 0.000F ANGL (ATOM A 1 CA ) (ATOM A 1 CB ) (ATOM A 1 HB1 ) 400.000F 108.423F UB 0.000F 0.000F ANGL (ATOM A 1 CA ) (ATOM A 1 CB ) (ATOM A 1 HB2 ) 400.000F 108.200F UB 0.000F 0.000F ANGL (ATOM A 1 CA ) (ATOM A 1 CB ) (ATOM A 1 CG ) 400.000F 112.905F UB 0.000F 0.000F ANGL (ATOM A 1 CB ) (ATOM A 1 CA ) (ATOM A 1 C ) 400.000F 108.610F UB 0.000F 0.000F ANGL (ATOM A 1 HB1 ) (ATOM A 1 CB ) (ATOM A 1 HB2 ) 400.000F 107.105F UB 0.000F 0.000F ANGL (ATOM A 1 HB1 ) (ATOM A 1 CB ) (ATOM A 1 CG ) 400.000F 110.341F UB 0.000F 0.000F ANGL (ATOM A 1 HB2 ) (ATOM A 1 CB ) (ATOM A 1 CG ) 400.000F 109.676F UB 0.000F 0.000F ANGL (ATOM A 1 CB ) (ATOM A 1 CG ) (ATOM A 1 CD1 ) 400.000F 124.974F UB 0.000F 0.000F ANGL (ATOM A 1 CB ) (ATOM A 1 CG ) (ATOM A 1 CD2 ) 400.000F 130.420F UB 0.000F 0.000F ANGL (ATOM A 1 CG ) (ATOM A 1 CD1 ) (ATOM A 1 HD1 ) 400.000F 126.319F UB 0.000F 0.000F ANGL (ATOM A 1 CD1 ) (ATOM A 1 CG ) (ATOM A 1 CD2 ) 400.000F 104.583F UB 0.000F 0.000F ANGL (ATOM A 1 CG ) (ATOM A 1 CD1 ) (ATOM A 1 NE1 ) 400.000F 109.487F UB 0.000F 0.000F ANGL (ATOM A 1 HD1 ) (ATOM A 1 CD1 ) (ATOM A 1 NE1 ) 400.000F 124.181F UB 0.000F 0.000F ANGL (ATOM A 1 CG ) (ATOM A 1 CD2 ) (ATOM A 1 CE2 ) 400.000F 108.164F UB 0.000F 0.000F ANGL (ATOM A 1 CG ) (ATOM A 1 CD2 ) (ATOM A 1 CE3 ) 400.000F 135.076F UB 0.000F 0.000F ANGL (ATOM A 1 CD1 ) (ATOM A 1 NE1 ) (ATOM A 1 HE1 ) 400.000F 124.794F UB 0.000F 0.000F ANGL (ATOM A 1 CD1 ) (ATOM A 1 NE1 ) (ATOM A 1 CE2 ) 400.000F 112.592F UB 0.000F 0.000F ANGL (ATOM A 1 HE1 ) (ATOM A 1 NE1 ) (ATOM A 1 CE2 ) 400.000F 122.613F UB 0.000F 0.000F ANGL (ATOM A 1 NE1 ) (ATOM A 1 CE2 ) (ATOM A 1 CD2 ) 400.000F 105.166F UB 0.000F 0.000F ANGL (ATOM A 1 NE1 ) (ATOM A 1 CE2 ) (ATOM A 1 CZ2 ) 400.000F 132.814F UB 0.000F 0.000F ANGL (ATOM A 1 CE2 ) (ATOM A 1 CD2 ) (ATOM A 1 CE3 ) 400.000F 116.758F UB 0.000F 0.000F ANGL (ATOM A 1 CD2 ) (ATOM A 1 CE2 ) (ATOM A 1 CZ2 ) 400.000F 122.019F UB 0.000F 0.000F ANGL (ATOM A 1 CD2 ) (ATOM A 1 CE3 ) (ATOM A 1 HE3 ) 400.000F 120.496F UB 0.000F 0.000F ANGL (ATOM A 1 CD2 ) (ATOM A 1 CE3 ) (ATOM A 1 CZ3 ) 400.000F 120.761F UB 0.000F 0.000F ANGL (ATOM A 1 HE3 ) (ATOM A 1 CE3 ) (ATOM A 1 CZ3 ) 400.000F 118.743F UB 0.000F 0.000F ANGL (ATOM A 1 CE2 ) (ATOM A 1 CZ2 ) (ATOM A 1 HZ2 ) 400.000F 120.054F UB 0.000F 0.000F ANGL (ATOM A 1 CE2 ) (ATOM A 1 CZ2 ) (ATOM A 1 CH2 ) 400.000F 119.917F UB 0.000F 0.000F ANGL (ATOM A 1 HZ2 ) (ATOM A 1 CZ2 ) (ATOM A 1 CH2 ) 400.000F 120.029F UB 0.000F 0.000F ANGL (ATOM A 1 CE3 ) (ATOM A 1 CZ3 ) (ATOM A 1 HZ3 ) 400.000F 119.699F UB 0.000F 0.000F ANGL (ATOM A 1 CE3 ) (ATOM A 1 CZ3 ) (ATOM A 1 CH2 ) 400.000F 120.591F UB 0.000F 0.000F ANGL (ATOM A 1 HZ3 ) (ATOM A 1 CZ3 ) (ATOM A 1 CH2 ) 400.000F 119.710F UB 0.000F 0.000F ANGL (ATOM A 1 CZ2 ) (ATOM A 1 CH2 ) (ATOM A 1 HH2 ) 400.000F 120.012F UB 0.000F 0.000F ANGL (ATOM A 1 CZ2 ) (ATOM A 1 CH2 ) (ATOM A 1 CZ3 ) 400.000F 119.953F UB 0.000F 0.000F ANGL (ATOM A 1 HH2 ) (ATOM A 1 CH2 ) (ATOM A 1 CZ3 ) 400.000F 120.035F UB 0.000F 0.000F ANGL (ATOM A 1 HT1 ) (ATOM A 1 N ) (ATOM A 1 HT2 ) 400.000F 109.481F UB 0.000F 0.000F ANGL (ATOM A 1 HT2 ) (ATOM A 1 N ) (ATOM A 1 HT3 ) 400.000F 109.490F UB 0.000F 0.000F ANGL (ATOM A 1 HT2 ) (ATOM A 1 N ) (ATOM A 1 CA ) 400.000F 109.393F UB 0.000F 0.000F ANGL (ATOM A 1 HT1 ) (ATOM A 1 N ) (ATOM A 1 HT3 ) 400.000F 109.298F UB 0.000F 0.000F ANGL (ATOM A 1 HT1 ) (ATOM A 1 N ) (ATOM A 1 CA ) 400.000F 109.576F UB 0.000F 0.000F ANGL (ATOM A 1 HT3 ) (ATOM A 1 N ) (ATOM A 1 CA ) 400.000F 109.588F UB 0.000F 0.000F ANGL (ATOM A 1 CA ) (ATOM A 1 C ) (ATOM A 1 OT1 ) 400.000F 117.982F UB 0.000F 0.000F ANGL (ATOM A 1 CA ) (ATOM A 1 C ) (ATOM A 1 OT2 ) 400.000F 117.987F UB 0.000F 0.000F ANGL (ATOM A 1 OT1 ) (ATOM A 1 C ) (ATOM A 1 OT2 ) 400.000F 124.031F UB 0.000F 0.000F ANGL (ATOM B 1 N ) (ATOM B 1 CA ) (ATOM B 1 HA ) 400.000F 109.513F UB 0.000F 0.000F ANGL (ATOM B 1 N ) (ATOM B 1 CA ) (ATOM B 1 CB ) 400.000F 111.093F UB 0.000F 0.000F ANGL (ATOM B 1 N ) (ATOM B 1 CA ) (ATOM B 1 C ) 400.000F 108.476F UB 0.000F 0.000F ANGL (ATOM B 1 HA ) (ATOM B 1 CA ) (ATOM B 1 CB ) 400.000F 110.471F UB 0.000F 0.000F ANGL (ATOM B 1 HA ) (ATOM B 1 CA ) (ATOM B 1 C ) 400.000F 108.613F UB 0.000F 0.000F ANGL (ATOM B 1 CA ) (ATOM B 1 CB ) (ATOM B 1 HB1 ) 400.000F 108.423F UB 0.000F 0.000F ANGL (ATOM B 1 CA ) (ATOM B 1 CB ) (ATOM B 1 HB2 ) 400.000F 108.200F UB 0.000F 0.000F ANGL (ATOM B 1 CA ) (ATOM B 1 CB ) (ATOM B 1 CG ) 400.000F 112.905F UB 0.000F 0.000F ANGL (ATOM B 1 CB ) (ATOM B 1 CA ) (ATOM B 1 C ) 400.000F 108.610F UB 0.000F 0.000F ANGL (ATOM B 1 HB1 ) (ATOM B 1 CB ) (ATOM B 1 HB2 ) 400.000F 107.105F UB 0.000F 0.000F ANGL (ATOM B 1 HB1 ) (ATOM B 1 CB ) (ATOM B 1 CG ) 400.000F 110.341F UB 0.000F 0.000F ANGL (ATOM B 1 HB2 ) (ATOM B 1 CB ) (ATOM B 1 CG ) 400.000F 109.676F UB 0.000F 0.000F ANGL (ATOM B 1 CB ) (ATOM B 1 CG ) (ATOM B 1 CD1 ) 400.000F 124.974F UB 0.000F 0.000F ANGL (ATOM B 1 CB ) (ATOM B 1 CG ) (ATOM B 1 CD2 ) 400.000F 130.420F UB 0.000F 0.000F ANGL (ATOM B 1 CG ) (ATOM B 1 CD1 ) (ATOM B 1 HD1 ) 400.000F 126.319F UB 0.000F 0.000F ANGL (ATOM B 1 CD1 ) (ATOM B 1 CG ) (ATOM B 1 CD2 ) 400.000F 104.583F UB 0.000F 0.000F ANGL (ATOM B 1 CG ) (ATOM B 1 CD1 ) (ATOM B 1 NE1 ) 400.000F 109.487F UB 0.000F 0.000F ANGL (ATOM B 1 HD1 ) (ATOM B 1 CD1 ) (ATOM B 1 NE1 ) 400.000F 124.181F UB 0.000F 0.000F ANGL (ATOM B 1 CG ) (ATOM B 1 CD2 ) (ATOM B 1 CE2 ) 400.000F 108.164F UB 0.000F 0.000F ANGL (ATOM B 1 CG ) (ATOM B 1 CD2 ) (ATOM B 1 CE3 ) 400.000F 135.076F UB 0.000F 0.000F ANGL (ATOM B 1 CD1 ) (ATOM B 1 NE1 ) (ATOM B 1 HE1 ) 400.000F 124.794F UB 0.000F 0.000F ANGL (ATOM B 1 CD1 ) (ATOM B 1 NE1 ) (ATOM B 1 CE2 ) 400.000F 112.592F UB 0.000F 0.000F ANGL (ATOM B 1 HE1 ) (ATOM B 1 NE1 ) (ATOM B 1 CE2 ) 400.000F 122.613F UB 0.000F 0.000F ANGL (ATOM B 1 NE1 ) (ATOM B 1 CE2 ) (ATOM B 1 CD2 ) 400.000F 105.166F UB 0.000F 0.000F ANGL (ATOM B 1 NE1 ) (ATOM B 1 CE2 ) (ATOM B 1 CZ2 ) 400.000F 132.814F UB 0.000F 0.000F ANGL (ATOM B 1 CE2 ) (ATOM B 1 CD2 ) (ATOM B 1 CE3 ) 400.000F 116.758F UB 0.000F 0.000F ANGL (ATOM B 1 CD2 ) (ATOM B 1 CE2 ) (ATOM B 1 CZ2 ) 400.000F 122.019F UB 0.000F 0.000F ANGL (ATOM B 1 CD2 ) (ATOM B 1 CE3 ) (ATOM B 1 HE3 ) 400.000F 120.496F UB 0.000F 0.000F ANGL (ATOM B 1 CD2 ) (ATOM B 1 CE3 ) (ATOM B 1 CZ3 ) 400.000F 120.761F UB 0.000F 0.000F ANGL (ATOM B 1 HE3 ) (ATOM B 1 CE3 ) (ATOM B 1 CZ3 ) 400.000F 118.743F UB 0.000F 0.000F ANGL (ATOM B 1 CE2 ) (ATOM B 1 CZ2 ) (ATOM B 1 HZ2 ) 400.000F 120.054F UB 0.000F 0.000F ANGL (ATOM B 1 CE2 ) (ATOM B 1 CZ2 ) (ATOM B 1 CH2 ) 400.000F 119.917F UB 0.000F 0.000F ANGL (ATOM B 1 HZ2 ) (ATOM B 1 CZ2 ) (ATOM B 1 CH2 ) 400.000F 120.029F UB 0.000F 0.000F ANGL (ATOM B 1 CE3 ) (ATOM B 1 CZ3 ) (ATOM B 1 HZ3 ) 400.000F 119.699F UB 0.000F 0.000F ANGL (ATOM B 1 CE3 ) (ATOM B 1 CZ3 ) (ATOM B 1 CH2 ) 400.000F 120.591F UB 0.000F 0.000F ANGL (ATOM B 1 HZ3 ) (ATOM B 1 CZ3 ) (ATOM B 1 CH2 ) 400.000F 119.710F UB 0.000F 0.000F ANGL (ATOM B 1 CZ2 ) (ATOM B 1 CH2 ) (ATOM B 1 HH2 ) 400.000F 120.012F UB 0.000F 0.000F ANGL (ATOM B 1 CZ2 ) (ATOM B 1 CH2 ) (ATOM B 1 CZ3 ) 400.000F 119.953F UB 0.000F 0.000F ANGL (ATOM B 1 HH2 ) (ATOM B 1 CH2 ) (ATOM B 1 CZ3 ) 400.000F 120.035F UB 0.000F 0.000F ANGL (ATOM B 1 HT1 ) (ATOM B 1 N ) (ATOM B 1 HT2 ) 400.000F 109.481F UB 0.000F 0.000F ANGL (ATOM B 1 HT2 ) (ATOM B 1 N ) (ATOM B 1 HT3 ) 400.000F 109.490F UB 0.000F 0.000F ANGL (ATOM B 1 HT2 ) (ATOM B 1 N ) (ATOM B 1 CA ) 400.000F 109.393F UB 0.000F 0.000F ANGL (ATOM B 1 HT1 ) (ATOM B 1 N ) (ATOM B 1 HT3 ) 400.000F 109.298F UB 0.000F 0.000F ANGL (ATOM B 1 HT1 ) (ATOM B 1 N ) (ATOM B 1 CA ) 400.000F 109.576F UB 0.000F 0.000F ANGL (ATOM B 1 HT3 ) (ATOM B 1 N ) (ATOM B 1 CA ) 400.000F 109.588F UB 0.000F 0.000F ANGL (ATOM B 1 CA ) (ATOM B 1 C ) (ATOM B 1 OT1 ) 400.000F 117.982F UB 0.000F 0.000F ANGL (ATOM B 1 CA ) (ATOM B 1 C ) (ATOM B 1 OT2 ) 400.000F 117.987F UB 0.000F 0.000F ANGL (ATOM B 1 OT1 ) (ATOM B 1 C ) (ATOM B 1 OT2 ) 400.000F 124.031F UB 0.000F 0.000F DIHE (ATOM A 1 CG ) (ATOM A 1 CB ) (ATOM A 1 CA ) (ATOM A 1 N ) MULT 1 0.00T 0F -60.49F DIHE (ATOM A 1 CD1 ) (ATOM A 1 CG ) (ATOM A 1 CB ) (ATOM A 1 CA ) MULT 1 0.00T 0F -83.57F DIHE (ATOM B 1 CG ) (ATOM B 1 CB ) (ATOM B 1 CA ) (ATOM B 1 N ) MULT 1 999999.00F 0F -60.49F DIHE (ATOM B 1 CD1 ) (ATOM B 1 CG ) (ATOM B 1 CB ) (ATOM B 1 CA ) MULT 1 999999.00F 0F -83.57F IMPR (ATOM A 1 HA ) (ATOM A 1 N ) (ATOM A 1 C ) (ATOM A 1 CB ) MULT 1 400.00F 0F 66.34F IMPR (ATOM A 1 HB1 ) (ATOM A 1 HB2 ) (ATOM A 1 CA ) (ATOM A 1 CG ) MULT 1 400.00F 0F 71.11F IMPR (ATOM A 1 CD2 ) (ATOM A 1 CE2 ) (ATOM A 1 CZ2 ) (ATOM A 1 CH2 ) MULT 1 400.00F 0F -0.01F IMPR (ATOM A 1 CE2 ) (ATOM A 1 CZ2 ) (ATOM A 1 CH2 ) (ATOM A 1 CZ3 ) MULT 1 400.00F 0F -0.13F IMPR (ATOM A 1 CZ2 ) (ATOM A 1 CH2 ) (ATOM A 1 CZ3 ) (ATOM A 1 CE3 ) MULT 1 400.00F 0F 0.13F IMPR (ATOM A 1 CH2 ) (ATOM A 1 CZ3 ) (ATOM A 1 CE3 ) (ATOM A 1 CD2 ) MULT 1 400.00F 0F 0.01F IMPR (ATOM A 1 CZ3 ) (ATOM A 1 CE3 ) (ATOM A 1 CD2 ) (ATOM A 1 CE2 ) MULT 1 400.00F 0F -0.15F IMPR (ATOM A 1 CE3 ) (ATOM A 1 CD2 ) (ATOM A 1 CE2 ) (ATOM A 1 CZ2 ) MULT 1 400.00F 0F 0.15F IMPR (ATOM A 1 CD1 ) (ATOM A 1 NE1 ) (ATOM A 1 CE2 ) (ATOM A 1 CZ2 ) MULT 1 400.00F 0F 179.71F IMPR (ATOM A 1 CD1 ) (ATOM A 1 CG ) (ATOM A 1 CD2 ) (ATOM A 1 CE3 ) MULT 1 400.00F 0F -179.81F IMPR (ATOM A 1 NE1 ) (ATOM A 1 CE2 ) (ATOM A 1 CZ2 ) (ATOM A 1 CH2 ) MULT 1 400.00F 0F 179.98F IMPR (ATOM A 1 NE1 ) (ATOM A 1 CE2 ) (ATOM A 1 CD2 ) (ATOM A 1 CE3 ) MULT 1 400.00F 0F -179.85F IMPR (ATOM A 1 CG ) (ATOM A 1 CD2 ) (ATOM A 1 CE3 ) (ATOM A 1 CZ3 ) MULT 1 400.00F 0F -179.57F IMPR (ATOM A 1 CG ) (ATOM A 1 CD2 ) (ATOM A 1 CE2 ) (ATOM A 1 CZ2 ) MULT 1 400.00F 0F 179.72F IMPR (ATOM A 1 HZ2 ) (ATOM A 1 CZ2 ) (ATOM A 1 CH2 ) (ATOM A 1 CZ3 ) MULT 1 400.00F 0F 179.92F IMPR (ATOM A 1 HH2 ) (ATOM A 1 CH2 ) (ATOM A 1 CZ3 ) (ATOM A 1 CE3 ) MULT 1 400.00F 0F -179.99F IMPR (ATOM A 1 HZ3 ) (ATOM A 1 CZ3 ) (ATOM A 1 CH2 ) (ATOM A 1 CZ2 ) MULT 1 400.00F 0F 179.96F IMPR (ATOM A 1 HE3 ) (ATOM A 1 CE3 ) (ATOM A 1 CZ3 ) (ATOM A 1 CH2 ) MULT 1 400.00F 0F -179.77F IMPR (ATOM A 1 HE1 ) (ATOM A 1 NE1 ) (ATOM A 1 CE2 ) (ATOM A 1 CD2 ) MULT 1 400.00F 0F 179.97F IMPR (ATOM A 1 HD1 ) (ATOM A 1 CD1 ) (ATOM A 1 NE1 ) (ATOM A 1 CE2 ) MULT 1 400.00F 0F 179.56F IMPR (ATOM A 1 CB ) (ATOM A 1 CG ) (ATOM A 1 CD2 ) (ATOM A 1 CE2 ) MULT 1 400.00F 0F 179.02F IMPR (ATOM A 1 HT1 ) (ATOM A 1 HT2 ) (ATOM A 1 CA ) (ATOM A 1 HT3 ) MULT 1 400.00F 0F 66.23F IMPR (ATOM A 1 C ) (ATOM A 1 CA ) (ATOM A 1 OT2 ) (ATOM A 1 OT1 ) MULT 1 400.00F 0F 0.02F IMPR (ATOM B 1 HA ) (ATOM B 1 N ) (ATOM B 1 C ) (ATOM B 1 CB ) MULT 1 400.00F 0F 66.34F IMPR (ATOM B 1 HB1 ) (ATOM B 1 HB2 ) (ATOM B 1 CA ) (ATOM B 1 CG ) MULT 1 400.00F 0F 71.11F IMPR (ATOM B 1 CD2 ) (ATOM B 1 CE2 ) (ATOM B 1 CZ2 ) (ATOM B 1 CH2 ) MULT 1 400.00F 0F -0.01F IMPR (ATOM B 1 CE2 ) (ATOM B 1 CZ2 ) (ATOM B 1 CH2 ) (ATOM B 1 CZ3 ) MULT 1 400.00F 0F -0.13F IMPR (ATOM B 1 CZ2 ) (ATOM B 1 CH2 ) (ATOM B 1 CZ3 ) (ATOM B 1 CE3 ) MULT 1 400.00F 0F 0.13F IMPR (ATOM B 1 CH2 ) (ATOM B 1 CZ3 ) (ATOM B 1 CE3 ) (ATOM B 1 CD2 ) MULT 1 400.00F 0F 0.01F IMPR (ATOM B 1 CZ3 ) (ATOM B 1 CE3 ) (ATOM B 1 CD2 ) (ATOM B 1 CE2 ) MULT 1 400.00F 0F -0.15F IMPR (ATOM B 1 CE3 ) (ATOM B 1 CD2 ) (ATOM B 1 CE2 ) (ATOM B 1 CZ2 ) MULT 1 400.00F 0F 0.15F IMPR (ATOM B 1 CD1 ) (ATOM B 1 NE1 ) (ATOM B 1 CE2 ) (ATOM B 1 CZ2 ) MULT 1 400.00F 0F 179.71F IMPR (ATOM B 1 CD1 ) (ATOM B 1 CG ) (ATOM B 1 CD2 ) (ATOM B 1 CE3 ) MULT 1 400.00F 0F -179.81F IMPR (ATOM B 1 NE1 ) (ATOM B 1 CE2 ) (ATOM B 1 CZ2 ) (ATOM B 1 CH2 ) MULT 1 400.00F 0F 179.98F IMPR (ATOM B 1 NE1 ) (ATOM B 1 CE2 ) (ATOM B 1 CD2 ) (ATOM B 1 CE3 ) MULT 1 400.00F 0F -179.85F IMPR (ATOM B 1 CG ) (ATOM B 1 CD2 ) (ATOM B 1 CE3 ) (ATOM B 1 CZ3 ) MULT 1 400.00F 0F -179.57F IMPR (ATOM B 1 CG ) (ATOM B 1 CD2 ) (ATOM B 1 CE2 ) (ATOM B 1 CZ2 ) MULT 1 400.00F 0F 179.72F IMPR (ATOM B 1 HZ2 ) (ATOM B 1 CZ2 ) (ATOM B 1 CH2 ) (ATOM B 1 CZ3 ) MULT 1 400.00F 0F 179.92F IMPR (ATOM B 1 HH2 ) (ATOM B 1 CH2 ) (ATOM B 1 CZ3 ) (ATOM B 1 CE3 ) MULT 1 400.00F 0F -179.99F IMPR (ATOM B 1 HZ3 ) (ATOM B 1 CZ3 ) (ATOM B 1 CH2 ) (ATOM B 1 CZ2 ) MULT 1 400.00F 0F 179.96F IMPR (ATOM B 1 HE3 ) (ATOM B 1 CE3 ) (ATOM B 1 CZ3 ) (ATOM B 1 CH2 ) MULT 1 400.00F 0F -179.77F IMPR (ATOM B 1 HE1 ) (ATOM B 1 NE1 ) (ATOM B 1 CE2 ) (ATOM B 1 CD2 ) MULT 1 400.00F 0F 179.97F IMPR (ATOM B 1 HD1 ) (ATOM B 1 CD1 ) (ATOM B 1 NE1 ) (ATOM B 1 CE2 ) MULT 1 400.00F 0F 179.56F IMPR (ATOM B 1 CB ) (ATOM B 1 CG ) (ATOM B 1 CD2 ) (ATOM B 1 CE2 ) MULT 1 400.00F 0F 179.02F IMPR (ATOM B 1 HT1 ) (ATOM B 1 HT2 ) (ATOM B 1 CA ) (ATOM B 1 HT3 ) MULT 1 400.00F 0F 66.23F IMPR (ATOM B 1 C ) (ATOM B 1 CA ) (ATOM B 1 OT2 ) (ATOM B 1 OT1 ) MULT 1 400.00F 0F 0.02F ! slot eps sigma eps(1:4) sigma(1:4) TYPE-based parameters NONBonded 1 0.0903 3.3409 0.0903 3.3409 NONBonded 2 0.1200 3.3409 0.1200 3.3409 NONBonded 3 0.1450 3.3409 0.1450 3.3409 NONBonded 4 0.1450 3.3409 0.1450 3.3409 NONBonded 5 0.1450 3.3409 0.1450 3.3409 NONBonded 6 0.1450 3.3409 0.1450 3.3409 NONBonded 7 0.1200 3.3409 0.1200 3.3409 NONBonded 8 0.0903 3.3409 0.0903 3.3409 NONBonded 9 0.1200 3.3409 0.1200 3.3409 NONBonded 10 0.1200 3.3409 0.1200 3.3409 NONBonded 11 0.1450 3.3409 0.1450 3.3409 NONBonded 12 0.0498 2.2272 0.0498 2.2272 NONBonded 13 0.0045 2.2272 0.0045 2.2272 NONBonded 14 0.0498 2.2272 0.0498 2.2272 NONBonded 15 0.1592 3.0068 0.1592 3.0068 NONBonded 16 0.1592 3.0068 0.1592 3.0068 NONBonded 17 0.1592 3.0068 0.1592 3.0068 NONBonded 18 0.1592 3.0068 0.1592 3.0068 NONBonded 19 0.1592 3.0068 0.1592 3.0068 NONBonded 20 0.1592 3.0068 0.1592 3.0068 NONBonded 21 0.1592 3.0068 0.1592 3.0068 NONBonded 22 0.2342 2.7755 0.2342 2.7755 NONBonded 23 1.0244 2.7755 1.0244 2.7755 NONBonded 24 0.2342 2.7755 0.2342 2.7755 NONBonded 25 0.0239 3.7458 0.0239 3.7458 NBFIx 12 17 44.200 1.000 44.200 1.000 NBFIx 12 22 44.200 1.000 44.200 1.000 NBFIx 12 23 44.200 1.000 44.200 1.000 NBFIx 12 24 44.200 1.000 44.200 1.000 NBFIx 14 17 44.200 1.000 44.200 1.000 NBFIx 14 22 44.200 1.000 44.200 1.000 NBFIx 14 23 44.200 1.000 44.200 1.000 NBFIx 14 24 44.200 1.000 44.200 1.000 ATOM-based parameters NONBonded 30 0.1000 2.0000 0.1000 2.0000 NONBonded 29 0.1000 2.0000 0.1000 2.0000 Atom-selections A 1 CA slot= 30 A 1 HA slot= 30 A 1 CB slot= 30 A 1 HB1 slot= 30 A 1 HB2 slot= 30 A 1 CG slot= 30 A 1 CD1 slot= 30 A 1 HD1 slot= 30 A 1 CD2 slot= 30 A 1 NE1 slot= 30 A 1 HE1 slot= 30 A 1 CE2 slot= 30 A 1 CE3 slot= 30 A 1 HE3 slot= 30 A 1 CZ2 slot= 30 A 1 HZ2 slot= 30 A 1 CZ3 slot= 30 A 1 HZ3 slot= 30 A 1 CH2 slot= 30 A 1 HH2 slot= 30 A 1 C slot= 30 A 1 OT1 slot= 30 A 1 OT2 slot= 30 A 1 N slot= 30 A 1 HT1 slot= 30 A 1 HT2 slot= 30 A 1 HT3 slot= 30 B 1 CA slot= 29 B 1 HA slot= 29 B 1 CB slot= 29 B 1 HB1 slot= 29 B 1 HB2 slot= 29 B 1 CG slot= 29 B 1 CD1 slot= 29 B 1 HD1 slot= 29 B 1 CD2 slot= 29 B 1 NE1 slot= 29 B 1 HE1 slot= 29 B 1 CE2 slot= 29 B 1 CE3 slot= 29 B 1 HE3 slot= 29 B 1 CZ2 slot= 29 B 1 HZ2 slot= 29 B 1 CZ3 slot= 29 B 1 HZ3 slot= 29 B 1 CH2 slot= 29 B 1 HH2 slot= 29 B 1 C slot= 29 B 1 OT1 slot= 29 B 1 OT2 slot= 29 B 1 N slot= 29 B 1 HT1 slot= 29 B 1 HT2 slot= 29 B 1 HT3 slot= 29 PARRDR>end X-PLOR> X-PLOR>vector do (x=x+0.3 ) ( name c* ) SELRPN: 22 atoms have been selected out of 54 X-PLOR> X-PLOR>energy end MAKINB: mode 5 found 276 exclusions, 118 interactions(1-4) and 158 GB exclusions --------------- cycle= 2 -------------------------------------------------- | Etotal =19823.933 grad(E)=41431.392 E(BOND)=219.491 E(ANGL)=895.230 | | E(DIHE)=18507.536 E(IMPR)=201.677 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>constraints interactio=( segid "A" ) ( segid "A" ) end SELRPN: 27 atoms have been selected out of 54 SELRPN: 27 atoms have been selected out of 54 X-PLOR>energy end MAKINB: mode 5 found 138 exclusions, 59 interactions(1-4) and 79 GB exclusions --------------- cycle= 3 -------------------------------------------------- | Etotal =658.199 grad(E)=190.888 E(BOND)=109.745 E(ANGL)=447.615 | | E(DIHE)=0.000 E(IMPR)=100.838 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>constraints interactio=( segid "B" ) ( segid "B" ) end SELRPN: 27 atoms have been selected out of 54 SELRPN: 27 atoms have been selected out of 54 X-PLOR>energy end MAKINB: mode 5 found 138 exclusions, 59 interactions(1-4) and 79 GB exclusions --------------- cycle= 4 -------------------------------------------------- | Etotal =19165.734 grad(E)=41430.953 E(BOND)=109.745 E(ANGL)=447.615 | | E(DIHE)=18507.536 E(IMPR)=100.838 E(VDW )=0.000 E(ELEC)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR> X-PLOR>stop HEAP: maximum use= 1139291 current use= 1107807 X-PLOR: total CPU time= 0.2200 s X-PLOR: entry time at 12:09:57 09-Mar-05 X-PLOR: exit time at 12:09:57 09-Mar-05