; ; $Id: ffgmx.rtp,v 1.19 2005/06/08 07:09:31 spoel Exp $ ; ; This source code is part of ; ; G R O M A C S ; ; GROningen MAchine for Chemical Simulations ; ; VERSION 3.0b ; ; Copyright (c) 1991-2001 ; BIOSON Research Institute, Dept. of Biophysical Chemistry ; University of Groningen, The Netherlands ; ; Please use these references in all publications using GROMACS: ; GROMACS: A message-passing parallel molecular dynamics implementation ; H.J.C. Berendsen, D. van der Spoel and R. van Drunen ; Comp. Phys. Comm. 91, 43-56 (1995) ; ; GROMACS 3.0: A package for molecular simulation and trajectory analysis ; Erik Lindahl, Berk Hess and David van der Spoel ; J. Mol. Mod. 7 pp. 306-317 (2001) ; ; Also check out our WWW page: ; http://www.gromacs.org ; or e-mail to: ; gromacs@gromacs.org ; ; And Hey: ; GROningen MAchine for Chemical Simulation ; [ bondedtypes ] ; Col 1: Type of bond ; Col 2: Type of angles ; Col 3: Type of proper dihedrals ; Col 4: Type of improper dihedrals ; Col 5: Generate all dihedrals if 1, only heavy atoms of 0. ; Col 6: Number of excluded neighbors for nonbonded interactions ; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1 ; Col 8: Remove propers over the same bond as an improper if it is 1 ; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih 1 1 1 2 0 3 0 1 [ ABU ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CH3 0.000 3 C C 0.380 4 O O -0.380 4 [ bonds ] N H N CA CA C C O -C N CA CB CB CG [ impropers ] N -C CA H -C -CA N -O CA N C CB [ ACE ] [ atoms ] CA CH3 0.000 0 C C 0.380 1 O O -0.380 1 [ bonds ] C CA C O [ ADE ] [ atoms ] P P 0.990 0 O1P OM -0.635 0 O2P OM -0.635 0 O5* OS -0.360 0 C5* CS2 0.000 1 C4* CS1 0.160 2 O4* OS -0.360 2 C1* CS1 0.200 2 N9 NR5* -0.200 3 C4 CB 0.200 3 N3 NR6 -0.360 4 C2 CR61 0.360 4 N1 NR6 -0.360 5 C6 CB 0.360 5 N6 NT -0.830 6 H61 H 0.415 6 H62 H 0.415 6 C5 CB 0.000 7 N7 NR5 -0.360 8 C8 CR51 0.360 8 C2* CS1 0.150 9 O2* OA -0.548 9 H2* HO 0.398 9 C3* CS1 0.000 10 O3* OS -0.360 11 [ bonds ] P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 C6 C5 N6 H61 N6 H62 C5 N7 N7 C8 C2* O2* C2* C3* O2* H2* C3* O3* -O3* P [ impropers ] C4* O4* C5* C3* C3* C2* O3* C4* C1* N9 O4* C2* N9 C8 C4 C1* C4 N9 C8 N7 C8 N9 C4 C5 N9 C8 N7 C5 N9 C4 C5 N7 C8 N7 C5 C4 C4 N9 N3 C5 C5 C6 N7 C4 N3 C4 C5 C6 C4 C5 C6 N1 C5 C4 N3 C2 C5 C6 N1 C2 C4 N3 C2 N1 N3 C2 N1 C6 C6 C5 N1 N6 N6 H61 H62 C6 C2* O2* C3* C1* [ AIB ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB1 CH3 0.000 2 CB2 CH3 0.000 3 C C 0.380 4 O O -0.380 4 [ bonds ] N H N CA CA C C O -C N CA CB1 CA CB2 [ impropers ] N -C CA H -C -CA N -O CA N C CB1 [ ALA ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH3 0.000 2 C C 0.380 3 O O -0.380 3 [ bonds ] N H N CA CA C C O -C N CA CB [ impropers ] N -C CA H -C -CA N -O CA N C CB [ ARG ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CH2 0.000 3 CD CH2 0.090 4 NE NE -0.110 4 HE H 0.240 4 CZ C 0.340 4 NH1 NZ -0.260 4 HH11 H 0.240 4 HH12 H 0.240 4 NH2 NZ -0.260 4 HH21 H 0.240 4 HH22 H 0.240 4 C C 0.380 5 O O -0.380 5 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD CD NE NE HE NE CZ CZ NH1 CZ NH2 NH1 HH11 NH1 HH12 NH2 HH21 NH2 HH22 [ impropers ] N -C CA H -C -CA N -O CA N C CB NE CD CZ HE CZ NH1 NH2 NE NH1 HH11 HH12 CZ NH2 HH21 HH22 CZ [ ARGN ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CH2 0.000 3 CD CH2 0.000 4 NE NE -0.280 5 HE H 0.280 5 CZ C 0.150 6 NH1 NE -0.548 6 HH1 H 0.398 6 NH2 NZ -0.830 7 HH21 H 0.415 7 HH22 H 0.415 7 C C 0.380 8 O O -0.380 8 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD CD NE NE HE NE CZ CZ NH1 CZ NH2 NH1 HH1 NH2 HH21 NH2 HH22 [ impropers ] N -C CA H -C -CA N -O CA N C CB NE CD CZ HE CZ NH1 NH2 NE NH2 HH21 HH22 CZ [ ASN ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG C 0.380 3 OD1 O -0.380 3 ND2 NT -0.830 4 HD21 H 0.415 4 HD22 H 0.415 4 C C 0.380 5 O O -0.380 5 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG OD1 CG ND2 ND2 HD21 ND2 HD22 [ impropers ] N -C CA H -C -CA N -O CA N C CB CG OD1 ND2 CB ND2 HD21 HD22 CG [ ASP ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG C 0.270 3 OD1 OM -0.635 3 OD2 OM -0.635 3 C C 0.380 4 O O -0.380 4 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG OD1 CG OD2 [ impropers ] N -C CA H -C -CA N -O CA N C CB CG OD1 OD2 CB [ ASPH ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG C 0.530 3 OD1 O -0.380 3 OD2 OA -0.548 3 HD2 HO 0.398 3 C C 0.380 4 O O -0.380 4 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG OD1 CG OD2 OD2 HD2 [ impropers ] N -C CA H -C -CA N -O CA N C CB CG OD1 OD2 CB [ ATP ] [ atoms ] AN9 NR5* -0.200 0 AC4 CB 0.200 0 AN3 NR6 -0.360 1 AC2 CR61 0.360 1 AN1 NR6 -0.360 2 AC6 CB 0.360 2 AN6 NT -0.830 3 AH61 H 0.415 3 AH62 H 0.415 3 AC5 CB 0.000 4 AN7 NR5 -0.360 5 AC8 CR51 0.360 5 AC1* CS1 0.200 6 AO4* OS -0.360 6 AC4* CS1 0.160 6 AC2* CS1 0.150 7 AO2* OA -0.548 7 AH2* HO 0.398 7 AC3* CS1 0.150 8 AO3* OA -0.548 8 AH3* HO 0.398 8 AC5* CS2 0.000 9 AO5* OS -0.360 10 APA P 0.705 10 AO1PA OM -0.635 10 AO2PA OM -0.635 10 AO3PA OS -0.360 11 APB P 0.705 11 AO1PB OM -0.635 11 AO2PB OM -0.635 11 AO3PB OS -0.360 12 APG P 0.630 12 AO1PG OM -0.635 12 AO2PG OM -0.635 12 AO3PG OA -0.548 12 AH3PG HO 0.398 12 [ bonds ] AN9 AC4 AN9 AC8 AN9 AC1* AC4 AN3 AC4 AC5 AN3 AC2 AC2 AN1 AN1 AC6 AC6 AN6 AC6 AC5 AN6 AH61 AN6 AH62 AC5 AN7 AN7 AC8 AC1* AO4* AC1* AC2* AO4* AC4* AC4* AC3* AC4* AC5* AC2* AO2* AC2* AC3* AO2* AH2* AC3* AO3* AO3* AH3* AC5* AO5* AO5* APA APA AO1PA APA AO2PA APA AO3PA AO3PA APB APB AO1PB APB AO2PB APB AO3PB AO3PB APG APG AO1PG APG AO2PG APG AO3PG AO3PG AH3PG [ impropers ] AN9 AC8 AC4 AC1* AC4 AN9 AC8 AN7 AC8 AN9 AC4 AC5 AN9 AC8 AN7 AC5 AN9 AC4 AC5 AN7 AC8 AN7 AC5 AC4 AC4 AN9 AN3 AC5 AC5 AC6 AN7 AC4 AN3 AC4 AC5 AC6 AC4 AC5 AC6 AN1 AC5 AC4 AN3 AC2 AC5 AC6 AN1 AC2 AC4 AN3 AC2 AN1 AN3 AC2 AN1 AC6 AC6 AC5 AN1 AN6 AN6 AH61 AH62 AC6 AC1* AN9 AO4* AC2* AC4* AO4* AC5* AC3* AC2* AO2* AC3* AC1* AC3* AC2* AO3* AC4* [ BEN ] [ atoms ] C1 CB 0.000 0 C2 CR6 -0.140 1 H2 HCR 0.140 1 C3 CR6 -0.140 2 H3 HCR 0.140 2 C4 CR6 -0.140 3 H4 HCR 0.140 4 C5 CR6 -0.140 5 H5 HCR 0.140 6 C6 CR6 -0.140 7 H6 HCR 0.140 7 C7 C 0.560 8 N1 NZ -0.260 8 H11 H 0.240 8 H12 H 0.240 8 N2 NZ -0.260 8 H21 H 0.240 8 H22 H 0.240 8 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 C1 C7 C7 N1 C7 N2 C2 H2 C3 H3 C4 H4 C5 H5 C6 H6 N1 H11 N1 H12 N2 H21 N2 H22 [ impropers ] C1 C2 C3 C4 C2 C3 C4 C5 C3 C4 C5 C6 C4 C5 C6 C1 C5 C6 C1 C2 C6 C1 C2 C3 C2 C1 C3 H2 C3 C2 C4 H3 C4 C3 C5 H4 C5 C4 C6 H5 C6 C5 C1 H6 C1 C6 C2 C7 C7 N1 N2 C1 C6 C1 C7 N2 C2 C1 C7 N1 N1 H11 H12 C7 N2 H21 H22 C7 [ C10 ] [ atoms ] C1 CP3 0.000 0 C2 CP2 0.000 1 C3 CP2 0.000 2 C4 CP2 0.000 3 C5 CP2 0.000 4 C6 CP2 0.000 5 C7 CP2 0.000 6 C8 CP2 0.000 7 C9 CP2 0.000 8 C10 CP3 0.000 9 [ bonds ] C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C10 [ CA ] [ atoms ] CA CA 2.000 0 [ CL ] [ atoms ] CL CL -1.000 0 [ CYS2 ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 SG S 0.000 3 C C 0.380 4 O O -0.380 4 [ bonds ] N H N CA CA C C O -C N CA CB CB SG [ impropers ] N -C CA H -C -CA N -O CA N C CB [ CYSH ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 SG S -0.064 3 HG HS 0.064 3 C C 0.380 4 O O -0.380 4 [ bonds ] N H N CA CA C C O -C N CA CB CB SG SG HG [ impropers ] N -C CA H -C -CA N -O CA N C CB [ CYT ] [ atoms ] P P 0.990 0 O1P OM -0.635 0 O2P OM -0.635 0 O5* OS -0.360 0 C5* CS2 0.000 1 C4* CS1 0.160 2 O4* OS -0.360 2 C1* CS1 0.200 2 N1 NR6* -0.200 3 C6 CR61 0.200 3 C2 CB 0.380 4 O2 O -0.380 4 N3 NR6 -0.360 5 C4 CB 0.360 5 N4 NT -0.830 6 H41 H 0.415 6 H42 H 0.415 6 C5 CR61 0.000 7 C2* CS1 0.150 8 O2* OA -0.548 8 H2* HO 0.398 8 C3* CS1 0.000 9 O3* OS -0.360 10 [ bonds ] P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* C4* C3* O4* C1* C1* N1 C1* C2* N1 C6 N1 C2 C6 C5 C2 O2 C2 N3 N3 C4 C4 N4 C4 C5 N4 H41 N4 H42 C2* O2* C2* C3* O2* H2* C3* O3* -O3* P [ impropers ] C4* O4* C5* C3* C3* C2* O3* C4* C1* N1 O4* C2* N1 C6 C2 C1* C2 N1 C6 C5 C6 N1 C2 N3 N1 C6 C5 C4 N1 C2 N3 C4 C6 C5 C4 N3 C2 N3 C4 C5 C2 N3 N1 O2 C4 C5 N3 N4 N4 H41 H42 C4 C2* O2* C3* C1* [ CYT* ] [ atoms ] C4* CS1 0.160 0 O4* OS -0.360 0 C1* CS1 0.200 0 N1 NR6* -0.200 1 C6 CR61 0.200 1 C2 CB 0.380 2 O2 O -0.380 2 N3 NR6 -0.360 3 C4 CB 0.360 3 N4 NT -0.830 4 H41 H 0.415 4 H42 H 0.415 4 C5 CR61 0.000 5 C2* CS1 0.150 6 O2* OA -0.548 6 H2* HO 0.398 6 C3* CS1 0.000 7 O3* OS -0.360 8 SI1 SI 0.540 8 OSI OS -0.360 8 SI2 SI 0.540 8 O5* OS -0.360 8 C5* CS2 0.000 9 C11 CH1 0.000 10 C111 CH3 0.000 11 C112 CH3 0.000 12 C12 CH1 0.000 13 C121 CH3 0.000 14 C122 CH3 0.000 15 C21 CH1 0.000 16 C211 CH3 0.000 17 C212 CH3 0.000 18 C22 CH1 0.000 19 C221 CH3 0.000 20 C222 CH3 0.000 21 [ bonds ] C4* O4* C4* C3* C4* C5* O4* C1* C1* N1 C1* C2* N1 C6 N1 C2 C6 C5 C2 O2 C2 N3 N3 C4 C4 N4 C4 C5 N4 H41 N4 H42 C2* O2* C2* C3* O2* H2* C3* O3* O3* SI1 SI1 OSI SI1 C11 SI1 C12 OSI SI2 SI2 O5* SI2 C21 SI2 C22 O5* C5* C11 C111 C11 C112 C12 C121 C12 C122 C21 C211 C21 C212 C22 C221 C22 C222 [ impropers ] C4* O4* C5* C3* C3* C2* O3* C4* C2* O2* C3* C1* C1* N1 O4* C2* N1 C6 C2 C1* C2 N1 C6 C5 C6 N1 C2 N3 N1 C6 C5 C4 N1 C2 N3 C4 C6 C5 C4 N3 C2 N3 C4 C5 C2 N3 N1 O2 C4 C5 N3 N4 N4 H41 H42 C4 C11 C112 C111 SI1 C12 C122 C121 SI1 C21 C212 C211 SI2 C22 C222 C221 SI2 [ DADE ] [ atoms ] P P 0.990 0 O1P OM -0.635 0 O2P OM -0.635 0 O5* OS -0.360 0 C5* CS2 0.000 1 C4* CS1 0.160 2 O4* OS -0.360 2 C1* CS1 0.200 2 N9 NR5* -0.200 3 C4 CB 0.200 3 N3 NR6 -0.360 4 C2 CR61 0.360 4 N1 NR6 -0.360 5 C6 CB 0.360 5 N6 NT -0.830 6 H61 H 0.415 6 H62 H 0.415 6 C5 CB 0.000 7 N7 NR5 -0.360 8 C8 CR51 0.360 8 C2* CS2 0.000 9 C3* CS1 0.000 10 O3* OS -0.360 11 [ bonds ] P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 C2 N1 N1 C6 C6 N6 C6 C5 N6 H61 N6 H62 C5 N7 N7 C8 C2* C3* C3* O3* -O3* P [ impropers ] C4* O4* C5* C3* C3* C2* O3* C4* C1* N9 O4* C2* N9 C8 C4 C1* C4 N9 C8 N7 C8 N9 C4 C5 N9 C8 N7 C5 N9 C4 C5 N7 C8 N7 C5 C4 C4 N9 N3 C5 C5 C6 N7 C4 N3 C4 C5 C6 C4 C5 C6 N1 C5 C4 N3 C2 C5 C6 N1 C2 C4 N3 C2 N1 N3 C2 N1 C6 C6 C5 N1 N6 N6 H61 H62 C6 [ DCYT ] [ atoms ] P P 0.990 0 O1P OM -0.635 0 O2P OM -0.635 0 O5* OS -0.360 0 C5* CS2 0.000 1 C4* CS1 0.160 2 O4* OS -0.360 2 C1* CS1 0.200 2 N1 NR6* -0.200 3 C6 CR61 0.200 3 C2 CB 0.380 4 O2 O -0.380 4 N3 NR6 -0.360 5 C4 CB 0.360 5 N4 NT -0.830 6 H41 H 0.415 6 H42 H 0.415 6 C5 CR61 0.000 7 C2* CS2 0.000 8 C3* CS1 0.000 9 O3* OS -0.360 10 [ bonds ] P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* C4* C3* O4* C1* C1* N1 C1* C2* N1 C6 N1 C2 C6 C5 C2 O2 C2 N3 N3 C4 C4 N4 C4 C5 N4 H41 N4 H42 C2* C3* C3* O3* -O3* P [ impropers ] C4* O4* C5* C3* C3* C2* O3* C4* C1* N1 O4* C2* N1 C6 C2 C1* C2 N1 C6 C5 C6 N1 C2 N3 N1 C6 C5 C4 N1 C2 N3 C4 C6 C5 C4 N3 C2 N3 C4 C5 C2 N3 N1 O2 C4 C5 N3 N4 N4 H41 H42 C4 [ DDPC ] [ atoms ] C1 CH3 0.124 0 C2 CH3 0.124 0 C3 CH3 0.124 0 N4 NL 0.004 0 C5 CH2 0.124 0 C6 CH2 0.000 1 O7 OS -0.180 2 P8 P 0.500 2 O9 OM -0.320 2 O10 OM -0.320 2 O11 OS -0.180 2 C12 CH2 0.000 3 C13 CH1 0.100 4 O14 OS -0.180 4 C15 C 0.270 4 O16 O -0.190 4 C17 CH2 0.000 5 C18 CH2 0.000 6 C19 CH2 0.000 7 C20 CH2 0.000 8 C21 CH2 0.000 9 C22 CH2 0.000 10 C23 CH2 0.000 11 C24 CH2 0.000 12 C25 CH3 0.000 13 C26 CH2 0.100 14 O27 OS -0.180 14 C28 C 0.270 14 O29 O -0.190 14 C30 CH2 0.000 15 C31 CH2 0.000 16 C32 CH2 0.000 17 C33 CH2 0.000 18 C34 CH2 0.000 19 C35 CH2 0.000 20 C36 CH2 0.000 21 C37 CH2 0.000 22 C38 CH3 0.000 23 [ bonds ] C1 N4 C2 N4 C3 N4 N4 C5 C5 C6 C6 O7 O7 P8 P8 O9 P8 O10 P8 O11 O11 C12 C12 C13 C13 O14 O14 C15 C15 O16 C15 C17 C17 C18 C18 C19 C19 C20 C20 C21 C21 C22 C22 C23 C23 C24 C24 C25 C13 C26 C26 O27 O27 C28 C28 O29 C28 C30 C30 C31 C31 C32 C32 C33 C33 C34 C34 C35 C35 C36 C36 C37 C37 C38 [ impropers ] C13 O14 C26 C12 C15 O14 C17 O16 C28 O27 C30 O29 [ DGUA ] [ atoms ] P P 0.990 0 O1P OM -0.635 0 O2P OM -0.635 0 O5* OS -0.360 0 C5* CS2 0.000 1 C4* CS1 0.160 2 O4* OS -0.360 2 C1* CS1 0.200 2 N9 NR5* -0.200 3 C4 CB 0.200 3 N3 NR6 -0.360 4 C2 CB 0.360 4 N2 NT -0.830 5 H21 H 0.415 5 H22 H 0.415 5 N1 NR6* -0.280 6 H1 H 0.280 6 C6 CB 0.380 7 O6 O -0.380 7 C5 CB 0.000 8 N7 NR5 -0.360 9 C8 CR51 0.360 9 C2* CS2 0.000 10 C3* CS1 0.000 11 O3* OS -0.360 12 [ bonds ] P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 C2 N2 C2 N1 N2 H21 N2 H22 N1 H1 N1 C6 C6 O6 C6 C5 C5 N7 N7 C8 C2* C3* C3* O3* -O3* P [ impropers ] C4* O4* C5* C3* C3* C2* O3* C4* C1* N9 O4* C2* N9 C8 C4 C1* C4 N9 C8 N7 C8 N9 C4 C5 N9 C8 N7 C5 N9 C4 C5 N7 C8 N7 C5 C4 C4 N9 N3 C5 C5 C6 N7 C4 N3 C4 C5 C6 C4 C5 C6 N1 C5 C4 N3 C2 C5 C6 N1 C2 C4 N3 C2 N1 N3 C2 N1 C6 C2 N1 N3 N2 N2 H21 H22 C2 N1 C6 C2 H1 C6 C5 N1 O6 [ DHF ] [ atoms ] N1 NR6 -0.360 0 C2 CB 0.360 0 NA2 NT -0.830 1 HA21 H 0.415 1 HA22 H 0.415 1 N3 NR6* -0.280 2 HA3 H 0.280 2 C4 CB 0.380 3 OA4 O -0.380 3 C4A CB 0.000 4 N5 NR6 -0.360 5 C6 CB 0.360 5 C7 CS2 0.000 6 N8 NR6* -0.280 7 HA8 H 0.280 7 C8A CB 0.000 8 C9 CH2 0.000 9 N10 NR6* -0.280 10 H10 H 0.280 10 C14 CB 0.000 11 C13 CR61 0.000 12 C15 CR61 0.000 13 C12 CR61 0.000 14 C16 CR61 0.000 15 C11 CB 0.000 16 C C 0.380 17 O O -0.380 17 N N -0.280 18 H H 0.280 18 CA CH1 0.000 19 CB CH2 0.000 20 CG CH2 0.000 21 CD C 0.270 22 OE1 OM -0.635 22 OE2 OM -0.635 22 CT C 0.270 23 O1 OM -0.635 23 O2 OM -0.635 23 [ bonds ] N1 C2 N1 C8A C2 NA2 C2 N3 NA2 HA21 NA2 HA22 N3 HA3 N3 C4 C4 OA4 C4 C4A C4A N5 C4A C8A N5 C6 C6 C7 C6 C9 C7 N8 N8 HA8 N8 C8A C9 N10 N10 H10 N10 C14 C14 C13 C14 C15 C13 C12 C15 C16 C12 C11 C16 C11 C11 C C O C N N H N CA CA CB CA CT CB CG CG CD CD OE1 CD OE2 CT O1 CT O2 [ impropers ] C2 N1 N3 NA2 NA2 HA21 HA22 C2 N3 C2 C4 HA3 C4 N3 C4A OA4 N1 C2 N3 C4 C2 N3 C4 C4A N3 C4 C4A C8A C4 C4A C8A N1 C4A C8A N1 C2 C8A N1 C2 N3 C4A C4 N5 C8A C8A N1 N8 C4A C4A N5 C6 C7 N5 C6 C7 N8 C6 C7 N8 C8A C7 N8 C8A C4A N8 C8A C4A N5 C8A C4A N5 C6 N8 C7 C8A HA8 C6 N5 C7 C9 N10 C9 C14 H10 C14 C13 C15 N10 C14 C13 C12 C11 C14 C15 C16 C11 C13 C14 C15 C16 C15 C14 C13 C12 C13 C12 C11 C16 C15 C16 C11 C12 C11 C12 C16 C C C11 N O N C CA H CA N CT CB CD OE1 OE2 CG CT CA O2 O1 [ DMSO ] [ atoms ] DS S 0.540 0 DO O -0.540 0 DC1 CH3 0.000 1 DC2 CH3 0.000 2 [ bonds ] DS DO DS DC1 DS DC2 [ DPPC ] [ atoms ] C1 CH3 0.124 0 C2 CH3 0.124 0 C3 CH3 0.124 0 N4 NL 0.004 0 C5 CH2 0.124 0 C6 CH2 0.000 1 O7 OS -0.180 2 P8 P 0.500 2 O9 OM -0.320 2 O10 OM -0.320 2 O11 OS -0.180 2 C12 CH2 0.000 3 C13 CH1 0.100 4 O14 OS -0.180 4 C15 C 0.270 4 O16 O -0.190 4 C17 CH2 0.000 5 C18 CH2 0.000 6 C19 CH2 0.000 7 C20 CH2 0.000 8 C21 CH2 0.000 9 C22 CH2 0.000 10 C23 CH2 0.000 11 C24 CH2 0.000 12 C25 CH2 0.000 13 C26 CH2 0.000 14 C27 CH2 0.000 15 C28 CH2 0.000 16 C29 CH2 0.000 17 C30 CH2 0.000 18 C31 CH3 0.000 19 C32 CH2 0.100 20 O33 OS -0.180 20 C34 C 0.270 20 O35 O -0.190 20 C36 CH2 0.000 21 C37 CH2 0.000 22 C38 CH2 0.000 23 C39 CH2 0.000 24 C40 CH2 0.000 25 C41 CH2 0.000 26 C42 CH2 0.000 27 C43 CH2 0.000 28 C44 CH2 0.000 29 C45 CH2 0.000 30 C46 CH2 0.000 31 C47 CH2 0.000 32 C48 CH2 0.000 33 C49 CH2 0.000 34 C50 CH3 0.000 35 [ bonds ] C1 N4 C2 N4 C3 N4 N4 C5 C5 C6 C6 O7 O7 P8 P8 O9 P8 O10 P8 O11 O11 C12 C12 C13 C13 O14 O14 C15 C15 O16 C15 C17 C17 C18 C18 C19 C19 C20 C20 C21 C21 C22 C22 C23 C23 C24 C24 C25 C25 C26 C26 C27 C27 C28 C28 C29 C29 C30 C30 C31 C13 C32 C32 O33 O33 C34 C34 O35 C34 C36 C36 C37 C37 C38 C38 C39 C39 C40 C40 C41 C41 C42 C42 C43 C43 C44 C44 C45 C45 C46 C46 C47 C47 C48 C48 C49 C49 C50 [ impropers ] C13 O14 C32 C12 C15 O14 C17 O16 C34 O33 C36 O35 [ DTHY ] [ atoms ] P P 0.990 0 O1P OM -0.635 0 O2P OM -0.635 0 O5* OS -0.360 0 C5* CS2 0.000 1 C4* CS1 0.160 2 O4* OS -0.360 2 C1* CS1 0.200 2 N1 NR6* -0.200 3 C6 CR61 0.200 3 C2 CB 0.380 4 O2 O -0.380 4 N3 NR6* -0.280 5 H3 H 0.280 5 C4 CB 0.380 6 O4 O -0.380 6 C5 CB 0.000 7 C5M CH3 0.000 8 C2* CS2 0.000 9 C3* CS1 0.000 10 O3* OS -0.360 11 [ bonds ] P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* C4* C3* O4* C1* C1* N1 C1* C2* N1 C6 N1 C2 C6 C5 C2 O2 C2 N3 N3 H3 N3 C4 C4 O4 C4 C5 C5 C5M C2* C3* C3* O3* -O3* P [ impropers ] C4* O4* C5* C3* C3* C2* O3* C4* C1* N1 O4* C2* N1 C6 C2 C1* C2 N1 C6 C5 C6 N1 C2 N3 N1 C6 C5 C4 N1 C2 N3 C4 C6 C5 C4 N3 C2 N3 C4 C5 C2 N3 N1 O2 N3 C4 C2 H3 C4 C5 N3 O4 C5 C6 C4 C5M [ ETH ] [ atoms ] EO OM -0.600 0 EC1 CH2 -0.400 0 EC2 CH3 0.000 1 [ bonds ] EO EC1 EC1 EC2 [ ETHH ] [ atoms ] EH HO 0.398 0 EO OA -0.548 0 EC1 CH2 0.150 0 EC2 CH3 0.000 1 [ bonds ] EH EO EO EC1 EC1 EC2 [ F ] [ atoms ] F F -1.000 0 [ FAD ] [ atoms ] AP P 1.560 0 AO1 OM -1.000 0 AO2 OM -1.000 0 AO5* OS -0.560 0 AC5* CS2 0.000 1 AC4* CS1 0.160 2 AO4* OS -0.360 2 AC1* CS1 0.200 2 AN9 NR5* -0.200 3 AC4 CB 0.200 3 AN3 NR6 -0.360 4 AC2 CR61 0.360 4 AN1 NR6 -0.360 5 AC6 CB 0.360 5 AN6 NT -0.830 6 HN61 H 0.415 6 HN62 H 0.415 6 AC5 CB 0.000 7 AN7 NR5 -0.360 8 AC8 CR51 0.360 8 AC2* CS1 0.150 9 AO2* OA -0.548 9 HO2* HO 0.398 9 AC3* CS1 0.150 10 AO3* OA -0.548 10 HO3* HO 0.398 10 O3 OS 0.000 11 P P 1.560 12 OP1 OM -1.000 12 OP2 OM -1.000 12 O5* OS -0.560 12 C5* CH2 0.000 13 C4* CH1 0.150 14 O4* OA -0.548 14 H4* HO 0.398 14 C3* CH1 0.150 15 O3* OA -0.548 15 H3* HO 0.398 15 C2* CH1 0.150 16 O2* OA -0.548 16 H2* HO 0.398 16 C1* CH2 0.000 17 N10 NR6* -0.200 18 C9A CB 0.200 18 C10 CB 0.360 19 N1 NR6 -0.360 19 C9 CB 0.000 20 C8 CB 0.000 21 C8M CH3 0.000 22 C7 CB 0.000 23 C7M CH3 0.000 24 C6 CR61 0.000 25 C5A CB 0.100 26 N5 NR6 -0.280 26 C4A CB 0.180 26 C4 C 0.380 27 O4 O -0.380 27 N3 NR6* -0.280 28 H3 H 0.280 28 C2 C 0.380 29 O2 O -0.380 29 [ bonds ] AP AO1 AP AO2 AP AO5* AO5* AC5* AC5* AC4* AC4* AO4* AC4* AC3* AO4* AC1* AC1* AN9 AC1* AC2* AN9 AC4 AN9 AC8 AC4 AN3 AC4 AC5 AN3 AC2 AC2 AN1 AN1 AC6 AC6 AN6 AC6 AC5 AN6 AH61 AN6 AH62 AC5 AN7 AN7 AC8 AC2* AO2* AC2* AC3* AO2* HO2* AC3* AO3* AO3* HO3* N1 C2 C2 O2 C2 N3 N3 H3 N3 C4 C4 O4 C4 C4A C4A C10 C4A N5 N5 C5A C5A C9A C5A C6 C6 C7 C7 C7M C7 C8 C8 C8M C8 C9 C9 C9A C9A N10 N10 C1* N10 C10 C10 C1 C1* C2* C2* O2* C2* C3* O2* H2* C3* O3* C3* C4* O3* H3* C4* O4* C4* C5* O4* H4* C5* O5* O5* P P OP1 P OP2 P O3 O3 Ap [ impropers ] AC4* AO4* AC5* AC3* AC3* AC2* AO3* AC4* AC1* AN9 AO4* AC2* AN9 AC8 AC4 AC1* AC4 AN9 AC8 AN7 AC8 AN9 AC4 AC5 AN9 AC8 AN7 AC5 AN9 AC4 AC5 AN7 AC8 AN7 AC5 AC4 AC4 AN9 AN3 AC5 AC5 AC6 AN7 AC4 AN3 AC4 AC5 AC6 AC4 AC5 AC6 AN1 AC5 AC4 AN3 AC2 AC5 AC6 AN1 AC2 AC4 AN3 AC2 AN1 AN3 AC2 AN1 AC6 AC6 AC5 AN1 AN6 AN6 AH61 AH62 AC6 AC2* AO2* AC3* AC1* AC3* AO3* AC2* AC4* C2 N3 C4 C4A C2 N1 N3 O2 N3 C2 C4 H3 C4 N3 C4A O4 N1 C2 N3 C4 N3 C4 C4A C10 C4 C4A C10 N1 C4A C10 N1 C2 C10 N1 C2 N3 C4A C4 N5 C10 C10 N1 N10 C4A N10 C10 C4A N5 N10 C9A C5A N5 C5A N5 C6 C9A C9A N10 C9 C5A C5A C6 C7 C8 C6 C7 C8 C9 C7 C8 C9 C9A C8 C9 C9A C5A C9 C9A C5A C6 C9A C5A C6 C7 C7 C6 C8 CM7 C8 C7 C9 CM8 N10 C10 C9A C1* [ FMNO ] [ atoms ] FC9A CB 0.200 0 FN10 NR6* -0.200 0 FC10A CB 0.360 1 FN1 NR6 -0.360 1 FC2 CB 0.380 2 FO2 O -0.380 2 FN3 NR6* -0.280 3 FH3 H 0.280 3 FC4 CB 0.380 4 FO4 O -0.380 4 FC4A CB 0.180 5 FN5 NR6 -0.280 5 FC5A CB 0.100 5 FC6 CR61 0.000 6 FC7 CB 0.000 7 FCM7 CH3 0.000 8 FC8 CB 0.000 9 FCM8 CH3 0.000 10 FC9 CR61 0.000 11 FCA CH2 0.000 12 FCB CH1 0.150 13 FOB OA -0.548 13 FHB HO 0.398 13 FCG CH1 0.150 14 FOG OA -0.548 14 FHG HO 0.398 14 FCD CH1 0.150 15 FOD OA -0.548 15 FHD HO 0.398 15 FCE CH2 0.150 16 FOZ OS -0.360 16 FPH P 0.630 16 FOH OA -0.548 16 FHH HO 0.398 16 FOT1 OM -0.635 16 FOT2 OM -0.635 16 [ bonds ] FC9A FN10 FC9A FC5A FC9A FC9 FN10 FC10A FN10 FCA FC10A FN1 FC10A FC4A FN1 FC2 FC2 FO2 FC2 FN3 FN3 FH3 FN3 FC4 FC4 FO4 FC4 FC4A FC4A FN5 FN5 FC5A FC5A FC6 FC6 FC7 FC7 FCM7 FC7 FC8 FC8 FCM8 FC8 FC9 FCA FCB FCB FOB FCB FCG FOB FHB FCG FOG FCG FCD FOG FHG FCD FOD FCD FCE FOD FHD FCE FOZ FOZ FPH FPH FOH FPH FOT1 FPH FOT2 FOH FHH [ impropers ] FC2 FN1 FN3 FO2 FN3 FC2 FC4 FH3 FC4 FN3 FC4A FO4 FN1 FC2 FN3 FC4 FC2 FN3 FC4 FC4A FN3 FC4 FC4A FC10A FC4 FC4A FC10A FN1 FC4A FC10A FN1 FC2 FC10A FN1 FC2 FN3 FC4A FC4 FN5 FC10A FC10A FN1 FN10 FC4A FN10 FC10A FC4A FN5 FN10 FC9A FC5A FN5 FC5A FN5 FC6 FC9A FC9A FN10 FC9 FC5A FC5A FC6 FC7 FC8 FC6 FC7 FC8 FC9 FC7 FC8 FC9 FC9A FC8 FC9 FC9A FC5A FC9 FC9A FC5A FC6 FC9A FC5A FC6 FC7 FC7 FC6 FC8 FCM7 FC8 FC7 FC9 FCM8 FCB FOB FCG FCA FCG FOG FCD FCB FCD FOD FCE FCG [ FMNR ] [ atoms ] FC9A CB 0.100 0 FN10 NR6* -0.200 0 FC10A CB 0.100 0 FN1 NR6* -0.280 1 FH1 H 0.280 1 FC2 CB 0.380 2 FO2 O -0.380 2 FN3 NR6* -0.280 3 FH3 H 0.280 3 FC4 CB 0.380 4 FO4 O -0.380 4 FC4A CB 0.000 5 FN5 NR6* -0.280 6 FH5 H 0.280 6 FC5A CB 0.000 7 FC6 CR61 0.000 8 FC7 CB 0.000 9 FCM7 CH3 0.000 10 FC8 CB 0.000 11 FCM8 CH3 0.000 12 FC9 CR61 0.000 13 FCA CH2 0.000 14 FCB CH1 0.150 15 FOB OA -0.548 15 FHB HO 0.398 15 FCG CH1 0.150 16 FOG OA -0.548 16 FHG HO 0.398 16 FCD CH1 0.150 17 FOD OA -0.548 17 FHD HO 0.398 17 FCE CH2 0.150 18 FOZ OS -0.360 18 FPH P 0.630 18 FOH OA -0.548 18 FHH HO 0.398 18 FOT1 OM -0.635 18 FOT2 OM -0.635 18 [ bonds ] FC9A FN10 FC9A FC5A FC9A FC9 FN10 FC10A FN10 FCA FC10A FN1 FC10A FC4A FN1 FH1 FN1 FC2 FC2 FO2 FC2 FN3 FN3 FH3 FN3 FC4 FC4 FO4 FC4 FC4A FC4A FN5 FN5 FH5 FN5 FC5A FC5A FC6 FC6 FC7 FC7 FCM7 FC7 FC8 FC8 FCM8 FC8 FC9 FCA FCB FCB FOB FCB FCG FOB FHB FCG FOG FCG FCD FOG FHG FCD FOD FCD FCE FOD FHD FCE FOZ FOZ FPH FPH FOH FPH FOT1 FPH FOT2 FOH FHH [ impropers ] FN1 FC10A FC2 FH1 FC2 FN1 FN3 FO2 FN3 FC2 FC4 FH3 FC4 FN3 FC4A FO4 FN1 FC2 FN3 FC4 FC2 FN3 FC4 FC4A FN3 FC4 FC4A FC10A FC4 FC4A FC10A FN1 FC4A FC10A FN1 FC2 FC10A FN1 FC2 FN3 FC4A FC4 FN5 FC10A FC10A FN1 FN10 FC4A FN10 FC10A FC4A FN5 FN10 FC9A FC5A FN5 FC5A FN5 FC6 FC9A FC9A FN10 FC9 FC5A FC5A FC6 FC7 FC8 FC6 FC7 FC8 FC9 FC7 FC8 FC9 FC9A FC8 FC9 FC9A FC5A FC9 FC9A FC5A FC6 FC9A FC5A FC6 FC7 FC7 FC6 FC8 FCM7 FC8 FC7 FC9 FCM8 FCB FOB FCG FCA FCG FOG FCD FCB FCD FOD FCE FCG [ FMNS ] [ atoms ] FC9A CB 0.200 0 FN10 NR6* -0.200 0 FC10A CB 0.360 1 FN1 NR6 -0.360 1 FC2 CB 0.380 2 FO2 O -0.380 2 FN3 NR6* -0.280 3 FH3 H 0.280 3 FC4 CB 0.380 4 FO4 O -0.380 4 FC4A CB 0.000 5 FN5 NR6* -0.280 6 FH5 H 0.280 6 FC5A CB 0.000 7 FC6 CR61 0.000 8 FC7 CB 0.000 9 FCM7 CH3 0.000 10 FC8 CB 0.000 11 FCM8 CH3 0.000 12 FC9 CR61 0.000 13 FCA CH2 0.000 14 FCB CH1 0.150 15 FOB OA -0.548 15 FHB HO 0.398 15 FCG CH1 0.150 16 FOG OA -0.548 16 FHG HO 0.398 16 FCD CH1 0.150 17 FOD OA -0.548 17 FHD HO 0.398 17 FCE CH2 0.150 18 FOZ OS -0.360 18 FPH P 0.630 18 FOH OA -0.548 18 FHH HO 0.398 18 FOT1 OM -0.635 18 FOT2 OM -0.635 18 [ bonds ] FC9A FN10 FC9A FC5A FC9A FC9 FN10 FC10A FN10 FCA FC10A FN1 FC10A FC4A FN1 FC2 FC2 FO2 FC2 FN3 FN3 FH3 FN3 FC4 FC4 FO4 FC4 FC4A FC4A FN5 FN5 FH5 FN5 FC5A FC5A FC6 FC6 FC7 FC7 FCM7 FC7 FC8 FC8 FCM8 FC8 FC9 FCA FCB FCB FOB FCB FCG FOB FHB FCG FOG FCG FCD FOG FHG FCD FOD FCD FCE FOD FHD FCE FOZ FOZ FPH FPH FOH FPH FOT1 FPH FOT2 FOH FHH [ impropers ] FC2 FN1 FN3 FO2 FN3 FC2 FC4 FH3 FC4 FN3 FC4A FO4 FN1 FC2 FN3 FC4 FC2 FN3 FC4 FC4A FN3 FC4 FC4A FC10A FC4 FC4A FC10A FN1 FC4A FC10A FN1 FC2 FC10A FN1 FC2 FN3 FC4A FC4 FN5 FC10A FC10A FN1 FN10 FC4A FN10 FC10A FC4A FN5 FN10 FC9A FC5A FN5 FC5A FN5 FC6 FC9A FC9A FN10 FC9 FC5A FC5A FC6 FC7 FC8 FC6 FC7 FC8 FC9 FC7 FC8 FC9 FC9A FC8 FC9 FC9A FC5A FC9 FC9A FC5A FC6 FC9A FC5A FC6 FC7 FC7 FC6 FC8 FCM7 FC8 FC7 FC9 FCM8 FCB FOB FCG FCA FCG FOG FCD FCB FCD FOD FCE FCG [ FOL ] [ atoms ] N1 NR6 -0.360 0 C2 CB 0.360 0 NA2 NT -0.830 1 HA21 H 0.415 1 HA22 H 0.415 1 N3 NR6* -0.280 2 HA3 H 0.280 2 C4 CB 0.380 3 OA4 O -0.380 3 C4A CB 0.000 4 N5 NR6 -0.360 5 C6 CB 0.360 5 C7 CR61 0.360 6 N8 NR6 -0.360 6 C8A CB 0.000 7 C9 CH2 0.000 8 N10 NR6* -0.280 9 H10 H 0.280 9 C14 CB 0.000 10 C13 CR61 0.000 11 C15 CR61 0.000 12 C12 CR61 0.000 13 C16 CR61 0.000 14 C11 CB 0.000 15 C C 0.380 16 O O -0.380 16 N N -0.280 17 H H 0.280 17 CA CH1 0.000 18 CB CH2 0.000 19 CG CH2 0.000 20 CD C 0.270 21 OE1 OM -0.635 21 OE2 OM -0.635 21 CT C 0.270 22 O1 OM -0.635 22 O2 OM -0.635 22 [ bonds ] N1 C2 N1 C8A C2 NA2 C2 N3 NA2 HA21 NA2 HA22 N3 HA3 N3 C4 C4 OA4 C4 C4A C4A N5 C4A C8A N5 C6 C6 C7 C6 C9 C7 N8 N8 C8A C9 N10 N10 H10 N10 C14 C14 C13 C14 C15 C13 C12 C15 C16 C12 C11 C16 C11 C11 C C O C N N H N CA CA CB CA CT CB CG CG CD CD OE1 CD OE2 CT O1 CT O2 [ impropers ] C2 N1 N3 NA2 NA2 HA21 HA22 C2 N3 C2 C4 HA3 C4 N3 C4A OA4 N1 C2 N3 C4 C2 N3 C4 C4A N3 C4 C4A C8A C4 C4A C8A N1 C4A C8A N1 C2 C8A N1 C2 N3 C4A C4 N5 C8A C8A N1 N8 C4A C4A N5 C6 C7 N5 C6 C7 N8 C6 C7 N8 C8A C7 N8 C8A C4A N8 C8A C4A N5 C8A C4A N5 C6 C6 N5 C7 C9 N10 C9 C14 H10 C14 C13 C15 N10 C14 C13 C12 C11 C14 C15 C16 C11 C13 C14 C15 C16 C15 C14 C13 C12 C13 C12 C11 C16 C15 C16 C11 C12 C11 C12 C16 C C C11 N O N C CA H CA N CT CB CD OE1 OE2 CG CT CA O2 O1 [ GALB ] [ atoms ] C1 CS1 0.400 0 O5 OS -0.360 0 C5 CS1 0.160 0 C6 CS2 0.150 1 O6 OA -0.548 1 H6 HO 0.398 1 C2 CS1 0.150 2 O2 OA -0.548 2 H2 HO 0.398 2 C4 CS1 0.150 3 O4 OA -0.548 3 H4 HO 0.398 3 C3 CS1 0.160 4 O3 OS -0.360 4 [ bonds ] C1 O5 C1 C2 O5 C5 C5 C6 C5 C4 C6 O6 O6 H6 C2 O2 C2 C3 O2 H2 C4 O4 C4 C3 O4 H4 C3 O3 -O3 C1 [ impropers ] C1 -O3 O5 C2 C5 O5 C6 C4 C2 O2 C3 C1 C4 O4 C3 C5 C3 O3 C2 C4 [ GLCA ] [ atoms ] C1 CS1 0.400 0 O5 OS -0.360 0 C5 CS1 0.160 0 C6 CS2 0.150 1 O6 OA -0.548 1 H6 HO 0.398 1 C2 CS1 0.150 2 O2 OA -0.548 2 H2 HO 0.398 2 C3 CS1 0.150 3 O3 OA -0.548 3 H3 HO 0.398 3 C4 CS1 0.160 4 O4 OS -0.360 4 [ bonds ] C1 O5 C1 C2 O5 C5 C5 C6 C5 C4 C6 O6 O6 H6 C2 O2 C2 C3 O2 H2 C3 O3 C3 C4 O3 H3 C4 O4 -O4 C1 [ impropers ] C1 O5 -O4 C2 C5 O5 C6 C4 C2 O2 C3 C1 C3 O3 C2 C4 C4 C3 O4 C5 [ GLCB ] [ atoms ] C1 CS1 0.400 0 O5 OS -0.360 0 C5 CS1 0.160 0 C6 CS2 0.150 1 O6 OA -0.548 1 H6 HO 0.398 1 C3 CS1 0.150 2 O3 OA -0.548 2 H3 HO 0.398 2 C4 CS1 0.150 3 O4 OA -0.548 3 H4 HO 0.398 3 C2 CS1 0.160 4 O2 OS -0.360 4 [ bonds ] C1 O5 C1 C2 O5 C5 C5 C6 C5 C4 C6 O6 O6 H6 C3 O3 C3 C4 C3 C2 O3 H3 C4 O4 O4 H4 C2 O2 -O2 C1 [ impropers ] C1 -O2 O5 C2 C5 O5 C6 C4 C3 O3 C2 C4 C4 C3 O4 C5 C2 O2 C3 C1 [ GLN ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CH2 0.000 3 CD C 0.380 4 OE1 O -0.380 4 NE2 NT -0.830 5 HE21 H 0.415 5 HE22 H 0.415 5 C C 0.380 6 O O -0.380 6 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD CD OE1 CD NE2 NE2 HE21 NE2 HE22 [ impropers ] N -C CA H -C -CA N -O CA N C CB CD OE1 NE2 CG NE2 HE21 HE22 CD [ GLU ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CH2 0.000 3 CD C 0.270 4 OE1 OM -0.635 4 OE2 OM -0.635 4 C C 0.380 5 O O -0.380 5 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD CD OE1 CD OE2 [ impropers ] N -C CA H -C -CA N -O CA N C CB CD OE1 OE2 CG [ GLUH ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CH2 0.000 3 CD C 0.530 4 OE1 O -0.380 4 OE2 OA -0.548 4 HE2 HO 0.398 4 C C 0.380 5 O O -0.380 5 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD CD OE1 CD OE2 OE2 HE2 [ impropers ] N -C CA H -C -CA N -O CA N C CB CD OE1 OE2 CG [ GLY ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH2 0.000 1 C C 0.380 2 O O -0.380 2 [ bonds ] N H N CA CA C C O -C N [ impropers ] N -C CA H -C -CA N -O [ GUA ] [ atoms ] P P 0.990 0 O1P OM -0.635 0 O2P OM -0.635 0 O5* OS -0.360 0 C5* CS2 0.000 1 C4* CS1 0.160 2 O4* OS -0.360 2 C1* CS1 0.200 2 N9 NR5* -0.200 3 C4 CB 0.200 3 N3 NR6 -0.360 4 C2 CB 0.360 4 N2 NT -0.830 5 H21 H 0.415 5 H22 H 0.415 5 N1 NR6* -0.280 6 H1 H 0.280 6 C6 CB 0.380 7 O6 O -0.380 7 C5 CB 0.000 8 N7 NR5 -0.360 9 C8 CR51 0.360 9 C2* CS1 0.150 10 O2* OA -0.548 10 H2* HO 0.398 10 C3* CS1 0.000 11 O3* OS -0.360 12 [ bonds ] P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* C4* C3* O4* C1* C1* N9 C1* C2* N9 C4 N9 C8 C4 N3 C4 C5 N3 C2 C2 N2 C2 N1 N2 H21 N2 H22 N1 H1 N1 C6 C6 O6 C6 C5 C5 N7 N7 C8 C2* O2* C2* C3* O2* H2* C3* O3* -O3* P [ impropers ] C4* O4* C5* C3* C3* C2* O3* C4* C1* N9 O4* C2* N9 C8 C4 C1* C4 N9 C8 N7 C8 N9 C4 C5 N9 C8 N7 C5 N9 C4 C5 N7 C8 N7 C5 C4 C4 N9 N3 C5 C5 C6 N7 C4 N3 C4 C5 C6 C4 C5 C6 N1 C5 C4 N3 C2 C5 C6 N1 C2 C4 N3 C2 N1 N3 C2 N1 C6 C2 N1 N3 N2 N2 H21 H22 C2 N1 C6 C2 H1 C6 C5 N1 O6 C2* O2* C3* C1* [ H2O ] [ atoms ] OW OW -0.820 0 HW1 HW 0.410 0 HW2 HW 0.410 0 [ bonds ] OW HW1 OW HW2 [ HEME ] [ atoms ] FE FE 0.400 0 NA NP -0.100 0 NB NP -0.100 0 NC NP -0.100 0 ND NP -0.100 0 CHA CR61 0.000 1 C1A CHE 0.000 2 C2A CHE 0.000 3 C3A CHE 0.000 4 C4A CHE 0.000 5 CMA CH3 0.000 6 CAA CH2 0.000 7 CBA CH2 0.000 8 CGA C 0.270 9 O1A OM -0.635 9 O2A OM -0.635 9 CHB CR61 0.000 10 C1B CHE 0.000 11 C2B CHE 0.000 12 C3B CHE 0.000 13 C4B CHE 0.000 14 CMB CH3 0.000 15 CAB CR61 0.000 16 CBB CH2 0.000 17 CHC CR61 0.000 18 C1C CHE 0.000 19 C2C CHE 0.000 20 C3C CHE 0.000 21 C4C CHE 0.000 22 CMC CH3 0.000 23 CAC CR61 0.000 24 CBC CH2 0.000 25 CHD CR61 0.000 26 C1D CHE 0.000 27 C2D CHE 0.000 28 C3D CHE 0.000 29 C4D CHE 0.000 30 CMD CH3 0.000 31 CAD CH2 0.000 32 CBD CH2 0.000 33 CGD C 0.270 34 O1D OM -0.635 34 O2D OM -0.635 34 [ bonds ] FE NA FE NB FE NC FE ND NA C1A C1A C2A C2A C3A C3A C4A NA C4A C2A CAA CAA CBA CBA CGA CGA O1A CGA O2A C3A CMA C4A CHB CHB C1B NB C1B C1B C2B C2B C3B C3B C4B NB C4B C2B CMB C3B CAB CAB CBB C4B CHC CHC C1C NC C1C C1C C2C C2C C3C C3C C4C NC C4C C2C CMC C3C CAC CAC CBC C4C CHD CHD C1D ND C1D C1D C2D C2D C3D C3D C4D ND C4D C2D CMD C3D CAD CAD CBD CBD CGD CGD O1D CGD O2D CHA C4D CHA C1A [ angles ] ; ai aj ak NA FE NC ANG_180_0 NB FE ND ANG_180_0 [ dihedrals ] ; ai aj ak al ND FE NA C1A DIH_0_0_2 NA FE NB C1B DIH_0_0_2 NB FE NC C1C DIH_0_0_2 NC FE ND C1D DIH_0_0_2 FE NA C1A CHA DIH_0_0_2 FE NA C4A C3A DIH_0_0_2 FE NB C1B CHB DIH_0_0_2 FE NB C4B C3B DIH_0_0_2 FE NC C1C CHC DIH_0_0_2 FE NC C4C C3C DIH_0_0_2 FE ND C1D CHD DIH_0_0_2 FE ND C4D CHA DIH_0_0_2 NA C1A C2A C3A DIH_0_0_2 C1A C2A C3A C4A DIH_0_0_2 C2A C3A C4A NA DIH_0_0_2 NB C1B C2B C3B DIH_0_0_2 C1B C2B C3B C4B DIH_0_0_2 C2B C3B C4B NB DIH_0_0_2 NC C1C C2C C3C DIH_0_0_2 C1C C2C C3C C4C DIH_0_0_2 C2C C3C C4C NC DIH_0_0_2 ND C1D C2D C3D DIH_0_0_2 C1D C2D C3D C4D DIH_0_0_2 C2D C3D C4D ND DIH_0_0_2 [ impropers ] FE C1A C4A NA FE C1B C4B NB FE C1C C4C NC FE C1D C4D ND CHA NA C2A C1A CHB NA C3A C4A CHB NB C2B C1B CHC NB C3B C4B CHC NC C2C C1C CHD NC C3C C4C CHD ND C2D C1D CHA ND C3D C4D C2A C1A C3A CAA C3A C2A C4A CMA C2B C1B C3B CMB C3B C2B C4B CAB C2C C1C C3C CMC C3C C2C C4C CAC C2D C1D C3D CMD C3D C2D C4D CAD CBA O1A O2A CGA CBD O1D O2D CGD [ HIS1 ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CB 0.000 3 ND1 NR5* 0.000 4 HD1 H 0.190 5 CD2 CR51 0.130 5 CE1 CR51 0.260 5 NE2 NR5 -0.580 5 C C 0.380 6 O O -0.380 6 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG ND1 CG CD2 ND1 HD1 ND1 CE1 CD2 NE2 CE1 NE2 [ impropers ] N -C CA H -C -CA N -O CA N C CB CG ND1 CD2 CB CD2 CG ND1 CE1 ND1 CG CD2 NE2 CG ND1 CE1 NE2 CG CD2 NE2 CE1 CD2 NE2 CE1 ND1 ND1 CG CE1 HD1 [ HISA ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CB 0.000 3 ND1 NR5* 0.000 4 HD1 H 0.190 5 CD2 CR51 0.130 5 CE1 CR51 0.260 5 NE2 NR5 -0.580 5 C C 0.380 6 O O -0.380 6 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG ND1 CG CD2 ND1 HD1 ND1 CE1 CD2 NE2 CE1 NE2 [ impropers ] N -C CA H -C -CA N -O CA N C CB CG ND1 CD2 CB CD2 CG ND1 CE1 ND1 CG CD2 NE2 CG ND1 CE1 NE2 CG CD2 NE2 CE1 CD2 NE2 CE1 ND1 ND1 CG CE1 HD1 [ HISB ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CB 0.130 3 ND1 NR5 -0.580 3 CD2 CR51 0.000 3 CE1 CR51 0.260 3 NE2 NR5* 0.000 3 HE2 H 0.190 3 C C 0.380 4 O O -0.380 4 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG ND1 CG CD2 ND1 CE1 CD2 NE2 CE1 NE2 NE2 HE2 [ impropers ] N -C CA H -C -CA N -O CA N C CB CG ND1 CD2 CB CD2 CG ND1 CE1 ND1 CG CD2 NE2 CG ND1 CE1 NE2 CG CD2 NE2 CE1 CD2 NE2 CE1 ND1 NE2 CD2 CE1 HE2 [ HISH ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CB -0.050 3 ND1 NR5* 0.380 3 HD1 H 0.300 3 CD2 CR51 0.000 3 CE1 CR51 -0.240 3 NE2 NR5* 0.310 3 HE2 H 0.300 3 C C 0.380 4 O O -0.380 4 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG ND1 CG CD2 ND1 HD1 ND1 CE1 CD2 NE2 CE1 NE2 NE2 HE2 [ impropers ] N -C CA H -C -CA N -O CA N C CB CG ND1 CD2 CB CD2 CG ND1 CE1 ND1 CG CD2 NE2 CG ND1 CE1 NE2 CG CD2 NE2 CE1 CD2 NE2 CE1 ND1 ND1 CG CE1 HD1 NE2 CD2 CE1 HE2 [ HOH ] [ atoms ] OW OW -0.820 0 HW1 HW 0.410 0 HW2 HW 0.410 0 [ bonds ] OW HW1 OW HW2 [ HO4 ] [ atoms ] OW OWT4 0.0 0 HW1 HW 0.52 0 HW2 HW 0.52 0 HW3 IW -1.04 0 [ bonds ] OW HW1 gb_35 OW HW2 gb_35 OW HW3 gb_35 [ HYP ] [ atoms ] N N 0.000 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CH1 0.150 3 OD1 OA -0.548 3 HD1 HO 0.398 3 CD2 CH2 0.000 4 C C 0.380 5 O O -0.380 5 [ bonds ] N CA CA C C O -C N CA CB CB CG CG OD1 OD1 HD1 CG CD2 CD2 N [ impropers ] N -C CA CD2 -C -CA N -O CA N C CB CG CD2 CB OD1 [ ILE ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH1 0.000 2 CG1 CH2 0.000 3 CG2 CH3 0.000 4 CD CH3 0.000 5 C C 0.380 6 O O -0.380 6 [ bonds ] N H N CA CA C C O -C N CA CB CB CG1 CB CG2 CG1 CD [ impropers ] N -C CA H -C -CA N -O CA N C CB CB CG1 CG2 CA [ LEU ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CH1 0.000 3 CD1 CH3 0.000 4 CD2 CH3 0.000 5 C C 0.380 6 O O -0.380 6 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD1 CG CD2 [ impropers ] N -C CA H -C -CA N -O CA N C CB CG CD2 CD1 CB [ LYS ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CH2 0.000 3 CD CH2 0.000 4 CE CH2 0.000 5 NZ NL -0.830 5 HZ1 H 0.415 5 HZ2 H 0.415 5 C C 0.380 6 O O -0.380 6 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD CD CE CE NZ NZ HZ1 NZ HZ2 [ impropers ] N -C CA H -C -CA N -O CA N C CB NZ CE HZ2 HZ1 [ LYSH ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CH2 0.000 3 CD CH2 0.000 4 CE CH2 0.127 5 NZ NL 0.129 5 HZ1 H 0.248 5 HZ2 H 0.248 5 HZ3 H 0.248 5 C C 0.380 6 O O -0.380 6 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD CD CE CE NZ NZ HZ1 NZ HZ2 NZ HZ3 [ impropers ] N -C CA H -C -CA N -O CA N C CB NZ CE HZ2 HZ1 NZ CE HZ1 HZ3 [ MEBMT ] [ atoms ] N N 0.000 0 CN CH3 0.000 1 CA CH1 0.000 2 CB CH1 0.150 3 OG1 OA -0.548 3 HG1 HO 0.398 3 CG2 CH1 0.000 4 CD1 CH3 0.000 5 CD2 CH2 0.000 6 CE CR61 0.000 7 CZ CR61 0.000 8 CH CH3 0.000 9 C C 0.380 10 O O -0.380 10 [ bonds ] N CN N CA CA C C O -C N CA CB CB OG1 OG1 HG1 CB CG2 CG2 CD1 CG2 CD2 CD2 CE CE CZ CZ CH [ impropers ] N -C CA CN -C -CA N -O CA N C CB CB OG1 CG2 CA CG2 CD1 CD2 CB [ MELEU ] [ atoms ] N N 0.000 0 CN CH3 0.000 1 CA CH1 0.000 2 CB CH2 0.000 3 CG CH1 0.000 4 CD1 CH3 0.000 5 CD2 CH3 0.000 6 C C 0.380 7 O O -0.380 7 [ bonds ] N CN N CA CA C C O -C N CA CB CB CG CG CD1 CG CD2 [ impropers ] N -C CA CN -C -CA N -O CA N C CB CG CD1 CD2 CB [ MET ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CH2 0.000 3 SD S 0.000 4 CE CH3 0.000 5 C C 0.380 6 O O -0.380 6 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG SD SD CE [ impropers ] N -C CA H -C -CA N -O CA N C CB [ MEVAL ] [ atoms ] N N 0.000 0 CN CH3 0.000 1 CA CH1 0.000 2 CB CH1 0.000 3 CG1 CH3 0.000 4 CG2 CH3 0.000 5 C C 0.380 6 O O -0.380 6 [ bonds ] N CN N CA CA C C O -C N CA CB CB CG1 CB CG2 [ impropers ] N -C CA CN -C -CA N -O CA N C CB CB CG1 CG2 CA [ MG ] [ atoms ] MG MG 2.000 0 [ MTH ] [ atoms ] MH HO 0.398 0 MO OA -0.548 0 MC CH3 0.150 0 [ bonds ] MH MO MO MC [ MTXH ] [ atoms ] N1 NR6* -0.280 0 HA1 H 0.280 0 C2 CB 0.000 1 NA2 NT -0.830 2 HA21 H 0.415 2 HA22 H 0.415 2 N3 NR6 -0.360 3 C4 CB 0.360 3 NA4 NT -0.830 4 HA41 H 0.415 4 HA42 H 0.415 4 C4A CB 0.000 5 N5 NR6 -0.360 6 C6 CB 0.360 6 C7 CR61 0.360 7 N8 NR6 -0.360 7 C8A CB 0.000 8 C9 CH2 0.000 9 N10 NR6* 0.000 10 CM10 CH3 0.000 11 C14 CB 0.000 12 C13 CR61 0.000 13 C15 CR61 0.000 14 C12 CR61 0.000 15 C16 CR61 0.000 16 C11 CB 0.000 17 C C 0.380 18 O O -0.380 18 N N -0.280 19 H H 0.280 19 CA CH1 0.000 20 CB CH2 0.000 21 CG CH2 0.000 22 CD C 0.270 23 OE1 OM -0.635 23 OE2 OM -0.635 23 CT C 0.270 24 O1 OM -0.635 24 O2 OM -0.635 24 [ bonds ] N1 HA1 N1 C2 N1 C8A C2 NA2 C2 N3 NA2 HA21 NA2 HA22 N3 C4 C4 NA4 C4 C4A NA4 HA41 NA4 HA42 C4A N5 C4A C8A N5 C6 C6 C7 C6 C9 C7 N8 N8 C8A C9 N10 N10 CM10 N10 C14 C14 C13 C14 C15 C13 C12 C15 C16 C12 C11 C16 C11 C11 C C O C N N H N CA CA CB CA CT CB CG CG CD CD OE1 CD OE2 CT O1 CT O2 [ impropers ] N1 C2 C8A HA1 C2 N1 N3 NA2 NA2 HA21 HA22 C2 C4 N3 C4A NA4 NA4 HA41 HA42 C4 N1 C2 N3 C4 C2 N3 C4 C4A N3 C4 C4A C8A C4 C4A C8A N1 C4A C8A N1 C2 C8A N1 C2 N3 C4A C4 N5 C8A C8A N1 N8 C4A C4A N5 C6 C7 N5 C6 C7 N8 C6 C7 N8 C8A C7 N8 C8A C4A N8 C8A C4A N5 C8A C4A N5 C6 C6 N5 C7 C9 N10 C9 C14 CM10 C14 C13 C15 N10 C14 C13 C12 C11 C14 C15 C16 C11 C13 C14 C15 C16 C15 C14 C13 C12 C13 C12 C11 C16 C15 C16 C11 C12 C11 C12 C16 C C C11 N O N C CA H CA N CT CB CD OE1 OE2 CG CT CA O2 O1 [ NA ] [ atoms ] NA NA 1.000 0 [ NAC ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH3 0.000 1 [ bonds ] N H N CA -C N [ impropers ] N -C CA H [ NADH ] [ atoms ] AP P 0.760 0 AO1P OM -0.635 0 AO2P OM -0.635 0 AO5* OS -0.360 0 O3P OS -0.260 0 NP P 0.760 0 NO1P OM -0.635 0 NO2P OM -0.635 0 NO5* OS -0.360 0 AC5* CS2 0.000 1 AC4* CS1 0.160 2 AO4* OS -0.360 2 AC1* CS1 0.200 2 AN9 NR5* -0.200 3 AC4 CB 0.200 3 AN3 NR6 -0.360 4 AC2 CR61 0.360 4 AN1 NR6 -0.360 5 AC6 CB 0.360 5 AN6 NT -0.830 6 AH61 H 0.415 6 AH62 H 0.415 6 AC5 CB 0.000 7 AN7 NR5 -0.360 8 AC8 CR51 0.360 8 AC2* CS1 0.150 9 AO2* OA -0.548 9 AH2* HO 0.398 9 AC3* CS1 0.150 10 AO3* OA -0.548 10 AH3* HO 0.398 10 NC5* CS2 0.000 11 NC4* CS1 0.160 12 NO4* OS -0.360 12 NC1* CS1 0.200 12 NN1 NR6* -0.200 13 NC6 CR61 0.200 13 NC2 CR61 0.000 13 NC3 CB 0.000 13 NC4 CS2 0.000 13 NC5 CR61 0.000 13 NC7 C 0.380 14 NO7 O -0.380 14 NN7 NT -0.830 15 NH71 H 0.415 15 NH72 H 0.415 15 NC2* CS1 0.150 16 NO2* OA -0.548 16 NH2* HO 0.398 16 NC3* CS1 0.150 17 NO3* OA -0.548 17 NH3* HO 0.398 17 [ bonds ] AP AO1P AP AO2P AP AO5* AP O3P AO5* AC5* O3P NP NP NO1P NP NO2P NP NO5* NO5* NC5* AC5* AC4* AC4* AO4* AC4* AC3* AO4* AC1* AC1* AN9 AC1* AC2* AN9 AC4 AN9 AC8 AC4 AN3 AC4 AC5 AN3 AC2 AC2 AN1 AN1 AC6 AC6 AN6 AC6 AC5 AN6 AH61 AN6 AH62 AC5 AN7 AN7 AC8 AC2* AO2* AC2* AC3* AO2* AH2* AC3* AO3* AO3* AH3* NC5* NC4* NC4* NO4* NC4* NC3* NO4* NC1* NC1* NN1 NC1* NC2* NN1 NC6 NN1 NC2 NC6 NC5 NC2 NC3 NC3 NC4 NC3 NC7 NC4 NC5 NC7 NO7 NC7 NN7 NN7 NH71 NN7 NH72 NC2* NO2* NC2* NC3* NO2* NH2* NC3* NO3* NO3* NH3* [ impropers ] AC4* AO4* AC5* AC3* AC3* AC2* AO3* AC4* AC2* AO2* AC3* AC1* AC1* AN9 AO4* AC2* AN9 AC8 AC4 AC1* AC4 AN9 AC8 AN7 AC8 AN9 AC4 AC5 AN9 AC8 AN7 AC5 AN9 AC4 AC5 AN7 AC8 AN7 AC5 AC4 AC4 AN9 AN3 AC5 AC5 AC6 AN7 AC4 AN3 AC4 AC5 AC6 AC4 AC5 AC6 AN1 AC5 AC4 AN3 AC2 AC5 AC6 AN1 AC2 AC4 AN3 AC2 AN1 AN3 AC2 AN1 AC6 AC6 AC5 AN1 AN6 AN6 AH61 AH62 AC6 NC4* NO4* NC5* NC3* NC3* NC2* NO3* NC4* NC2* NO2* NC3* NC1* NC1* NN1 NO4* NC2* NN1 NC6 NC2 NC1* NC2 NN1 NC6 NC5 NC6 NN1 NC2 NC3 NN1 NC6 NC5 NC4 NN1 NC2 NC3 NC4 NC6 NC5 NC4 NC3 NC2 NC3 NC4 NC5 NC3 NC4 NC2 NC7 NC7 NO7 NN7 NC3 NN7 NH71 NH72 NC7 [ NADP ] [ atoms ] AP P 0.760 0 AO1P OM -0.635 0 AO2P OM -0.635 0 AO5* OS -0.360 0 O3P OS -0.260 0 NP P 0.760 0 NO1P OM -0.635 0 NO2P OM -0.635 0 NO5* OS -0.360 0 AC5* CS2 0.000 1 AC4* CS1 0.160 2 AO4* OS -0.360 2 AC1* CS1 0.200 2 AN9 NR5* -0.200 3 AC4 CB 0.200 3 AN3 NR6 -0.360 4 AC2 CR61 0.360 4 AN1 NR6 -0.360 5 AC6 CB 0.360 5 AN6 NT -0.830 6 AH61 H 0.415 6 AH62 H 0.415 6 AC5 CB 0.000 7 AN7 NR5 -0.360 8 AC8 CR51 0.360 8 AC2* CS1 0.150 9 AO2* OA -0.548 9 AH2* HO 0.398 9 AC3* CS1 0.150 10 AO3* OA -0.548 10 AH3* HO 0.398 10 NC5* CS2 0.000 11 NC4* CS1 0.160 12 NO4* OS -0.360 12 NC1* CS1 0.200 12 NN1 NR6* 0.100 13 NC6 CR61 0.300 13 NC2 CR61 0.250 13 NC3 CB 0.000 13 NC4 CR61 0.250 13 NC5 CR61 0.100 13 NC7 C 0.380 14 NO7 O -0.380 14 NN7 NT -0.830 15 NH71 H 0.415 15 NH72 H 0.415 15 NC2* CS1 0.150 16 NO2* OA -0.548 16 NH2* HO 0.398 16 NC3* CS1 0.150 17 NO3* OA -0.548 17 NH3* HO 0.398 17 [ bonds ] AP AO1P AP AO2P AP AO5* AP O3P AO5* AC5* O3P NP NP NO1P NP NO2P NP NO5* NO5* NC5* AC5* AC4* AC4* AO4* AC4* AC3* AO4* AC1* AC1* AN9 AC1* AC2* AN9 AC4 AN9 AC8 AC4 AN3 AC4 AC5 AN3 AC2 AC2 AN1 AN1 AC6 AC6 AN6 AC6 AC5 AN6 AH61 AN6 AH62 AC5 AN7 AN7 AC8 AC2* AO2* AC2* AC3* AO2* AH2* AC3* AO3* AO3* AH3* NC5* NC4* NC4* NO4* NC4* NC3* NO4* NC1* NC1* NN1 NC1* NC2* NN1 NC6 NN1 NC2 NC6 NC5 NC2 NC3 NC3 NC4 NC3 NC7 NC4 NC5 NC7 NO7 NC7 NN7 NN7 NH71 NN7 NH72 NC2* NO2* NC2* NC3* NO2* NH2* NC3* NO3* NO3* NH3* [ impropers ] AC4* AO4* AC5* AC3* AC3* AC2* AO3* AC4* AC2* AO2* AC3* AC1* AC1* AN9 AO4* AC2* AN9 AC8 AC4 AC1* AC4 AN9 AC8 AN7 AC8 AN9 AC4 AC5 AN9 AC8 AN7 AC5 AN9 AC4 AC5 AN7 AC8 AN7 AC5 AC4 AC4 AN9 AN3 AC5 AC5 AC6 AN7 AC4 AN3 AC4 AC5 AC6 AC4 AC5 AC6 AN1 AC5 AC4 AN3 AC2 AC5 AC6 AN1 AC2 AC4 AN3 AC2 AN1 AN3 AC2 AN1 AC6 AC6 AC5 AN1 AN6 AN6 AH61 AH62 AC6 NC4* NO4* NC5* NC3* NC3* NC2* NO3* NC4* NC2* NO2* NC3* NC1* NC1* NN1 NO4* NC2* NN1 NC6 NC2 NC1* NC2 NN1 NC6 NC5 NC6 NN1 NC2 NC3 NN1 NC6 NC5 NC4 NN1 NC2 NC3 NC4 NC6 NC5 NC4 NC3 NC2 NC3 NC4 NC5 NC3 NC4 NC2 NC7 NC7 NO7 NN7 NC3 NN7 NH71 NH72 NC7 [ NDPH ] [ atoms ] AP P 0.760 0 AO1P OM -0.635 0 AO2P OM -0.635 0 AO5* OS -0.360 0 O3P OS -0.260 0 NP P 0.760 0 NO1P OM -0.635 0 NO2P OM -0.635 0 NO5* OS -0.360 0 AC5* CS2 0.000 1 AC4* CS1 0.160 2 AO4* OS -0.360 2 AC1* CS1 0.200 2 AN9 NR5* -0.200 3 AC4 CB 0.200 3 AN3 NR6 -0.360 4 AC2 CR61 0.360 4 AN1 NR6 -0.360 5 AC6 CB 0.360 5 AN6 NT -0.830 6 AH61 H 0.415 6 AH62 H 0.415 6 AC5 CB 0.000 7 AN7 NR5 -0.360 8 AC8 CR51 0.360 8 AC2* CS1 0.150 9 AO2* OS -0.360 9 AP2* P 0.630 9 AO6* OM -0.635 9 AO7* OM -0.635 9 AO8* OA -0.548 9 AH8* HO 0.398 9 AC3* CS1 0.150 10 AO3* OA -0.548 10 AH3* HO 0.398 10 NC5* CS2 0.000 11 NC4* CS1 0.160 12 NO4* OS -0.360 12 NC1* CS1 0.200 12 NN1 NR6* -0.200 13 NC6 CR61 0.200 13 NC2 CR61 0.000 13 NC3 CB 0.000 13 NC4 CS2 0.000 13 NC5 CR61 0.000 13 NC7 C 0.380 14 NO7 O -0.380 14 NN7 NT -0.830 15 NH71 H 0.415 15 NH72 H 0.415 15 NC2* CS1 0.150 16 NO2* OA -0.548 16 NH2* HO 0.398 16 NC3* CS1 0.150 17 NO3* OA -0.548 17 NH3* HO 0.398 17 [ bonds ] AP AO1P AP AO2P AP AO5* AP O3P AO5* AC5* O3P NP NP NO1P NP NO2P NP NO5* NO5* NC5* AC5* AC4* AC4* AO4* AC4* AC3* AO4* AC1* AC1* AN9 AC1* AC2* AN9 AC4 AN9 AC8 AC4 AN3 AC4 AC5 AN3 AC2 AC2 AN1 AN1 AC6 AC6 AN6 AC6 AC5 AN6 AH61 AN6 AH62 AC5 AN7 AN7 AC8 AC2* AO2* AC2* AC3* AO2* AP2* AP2* AO6* AP2* AO7* AP2* AO8* AO8* AH8* AC3* AO3* AO3* AH3* NC5* NC4* NC4* NO4* NC4* NC3* NO4* NC1* NC1* NN1 NC1* NC2* NN1 NC6 NN1 NC2 NC6 NC5 NC2 NC3 NC3 NC4 NC3 NC7 NC4 NC5 NC7 NO7 NC7 NN7 NN7 NH71 NN7 NH72 NC2* NO2* NC2* NC3* NO2* NH2* NC3* NO3* NO3* NH3* [ impropers ] AC4* AO4* AC5* AC3* AC3* AC2* AO3* AC4* AC2* AO2* AC3* AC1* AC1* AN9 AO4* AC2* AN9 AC8 AC4 AC1* AC4 AN9 AC8 AN7 AC8 AN9 AC4 AC5 AN9 AC8 AN7 AC5 AN9 AC4 AC5 AN7 AC8 AN7 AC5 AC4 AC4 AN9 AN3 AC5 AC5 AC6 AN7 AC4 AN3 AC4 AC5 AC6 AC4 AC5 AC6 AN1 AC5 AC4 AN3 AC2 AC5 AC6 AN1 AC2 AC4 AN3 AC2 AN1 AN3 AC2 AN1 AC6 AC6 AC5 AN1 AN6 AN6 AH61 AH62 AC6 NC4* NO4* NC5* NC3* NC3* NC2* NO3* NC4* NC2* NO2* NC3* NC1* NC1* NN1 NO4* NC2* NN1 NC6 NC2 NC1* NC2 NN1 NC6 NC5 NC6 NN1 NC2 NC3 NN1 NC6 NC5 NC4 NN1 NC2 NC3 NC4 NC6 NC5 NC4 NC3 NC2 NC3 NC4 NC5 NC3 NC4 NC2 NC7 NC7 NO7 NN7 NC3 NN7 NH71 NH72 NC7 [ NDPHN ] [ atoms ] AP P 1.020 0 AO1P OA -0.548 0 AH1P HO 0.398 0 AO2P O -0.380 0 AO5* OS -0.360 0 O3P OS -0.260 0 NP P 1.020 0 NO1P OA -0.548 0 NH1P HO 0.398 0 NO2P O -0.380 0 NO5* OS -0.360 0 AC5* CS2 0.000 1 AC4* CS1 0.160 2 AO4* OS -0.360 2 AC1* CS1 0.200 2 AN9 NR5* -0.200 3 AC4 CB 0.200 3 AN3 NR6 -0.360 4 AC2 CR61 0.360 4 AN1 NR6 -0.360 5 AC6 CB 0.360 5 AN6 NT -0.830 6 AH61 H 0.415 6 AH62 H 0.415 6 AC5 CB 0.000 7 AN7 NR5 -0.360 8 AC8 CR51 0.360 8 AC2* CS1 0.150 9 AO2* OS -0.360 9 AP2* P 0.890 9 AO6* O -0.380 9 AO7* OA -0.548 9 AH7* HO 0.398 9 AO8* OA -0.548 9 AH8* HO 0.398 9 AC3* CS1 0.150 10 AO3* OA -0.548 10 AH3* HO 0.398 10 NC5* CS2 0.000 11 NC4* CS1 0.160 12 NO4* OS -0.360 12 NC1* CS1 0.200 12 NN1 NR6* -0.200 13 NC6 CR61 0.200 13 NC2 CR61 0.000 13 NC3 CB 0.000 13 NC4 CS2 0.000 13 NC5 CR61 0.000 13 NC7 C 0.380 14 NO7 O -0.380 14 NN7 NT -0.830 15 NH71 H 0.415 15 NH72 H 0.415 15 NC2* CS1 0.150 16 NO2* OA -0.548 16 NH2* HO 0.398 16 NC3* CS1 0.150 17 NO3* OA -0.548 17 NH3* HO 0.398 17 [ bonds ] AP AO1P AO1P AH1P AP AO2P AP AO5* AP O3P AO5* AC5* O3P NP NP NO1P NO1P NH1P NP NO2P NP NO5* NO5* NC5* AC5* AC4* AC4* AO4* AC4* AC3* AO4* AC1* AC1* AN9 AC1* AC2* AN9 AC4 AN9 AC8 AC4 AN3 AC4 AC5 AN3 AC2 AC2 AN1 AN1 AC6 AC6 AN6 AC6 AC5 AN6 AH61 AN6 AH62 AC5 AN7 AN7 AC8 AC2* AO2* AC2* AC3* AO2* AP2* AP2* AO6* AP2* AO7* AP2* AO8* AO7* AH7* AO8* AH8* AC3* AO3* AO3* AH3* NC5* NC4* NC4* NO4* NC4* NC3* NO4* NC1* NC1* NN1 NC1* NC2* NN1 NC6 NN1 NC2 NC6 NC5 NC2 NC3 NC3 NC4 NC3 NC7 NC4 NC5 NC7 NO7 NC7 NN7 NN7 NH71 NN7 NH72 NC2* NO2* NC2* NC3* NO2* NH2* NC3* NO3* NO3* NH3* [ impropers ] AC4* AO4* AC5* AC3* AC3* AC2* AO3* AC4* AC2* AO2* AC3* AC1* AC1* AN9 AO4* AC2* AN9 AC8 AC4 AC1* AC4 AN9 AC8 AN7 AC8 AN9 AC4 AC5 AN9 AC8 AN7 AC5 AN9 AC4 AC5 AN7 AC8 AN7 AC5 AC4 AC4 AN9 AN3 AC5 AC5 AC6 AN7 AC4 AN3 AC4 AC5 AC6 AC4 AC5 AC6 AN1 AC5 AC4 AN3 AC2 AC5 AC6 AN1 AC2 AC4 AN3 AC2 AN1 AN3 AC2 AN1 AC6 AC6 AC5 AN1 AN6 AN6 AH61 AH62 AC6 NC4* NO4* NC5* NC3* NC3* NC2* NO3* NC4* NC2* NO2* NC3* NC1* NC1* NN1 NO4* NC2* NN1 NC6 NC2 NC1* NC2 NN1 NC6 NC5 NC6 NN1 NC2 NC3 NN1 NC6 NC5 NC4 NN1 NC2 NC3 NC4 NC6 NC5 NC4 NC3 NC2 NC3 NC4 NC5 NC3 NC4 NC2 NC7 NC7 NO7 NN7 NC3 NN7 NH71 NH72 NC7 [ NDPP ] [ atoms ] AP P 0.760 0 AO1P OM -0.635 0 AO2P OM -0.635 0 AO5* OS -0.360 0 O3P OS -0.260 0 NP P 0.760 0 NO1P OM -0.635 0 NO2P OM -0.635 0 NO5* OS -0.360 0 AC5* CS2 0.000 1 AC4* CS1 0.160 2 AO4* OS -0.360 2 AC1* CS1 0.200 2 AN9 NR5* -0.200 3 AC4 CB 0.200 3 AN3 NR6 -0.360 4 AC2 CR61 0.360 4 AN1 NR6 -0.360 5 AC6 CB 0.360 5 AN6 NT -0.830 6 AH61 H 0.415 6 AH62 H 0.415 6 AC5 CB 0.000 7 AN7 NR5 -0.360 8 AC8 CR51 0.360 8 AC2* CS1 0.150 9 AO2* OS -0.360 9 AP2* P 0.630 9 AO6* OM -0.635 9 AO7* OM -0.635 9 AO8* OA -0.548 9 AH8* HO 0.398 9 AC3* CS1 0.150 10 AO3* OA -0.548 10 AH3* HO 0.398 10 NC5* CS2 0.000 11 NC4* CS1 0.160 12 NO4* OS -0.360 12 NC1* CS1 0.200 12 NN1 NR6* 0.100 13 NC6 CR61 0.300 13 NC2 CR61 0.250 13 NC3 CB 0.000 13 NC4 CR61 0.250 13 NC5 CR61 0.100 13 NC7 C 0.380 14 NO7 O -0.380 14 NN7 NT -0.830 15 NH71 H 0.415 15 NH72 H 0.415 15 NC2* CS1 0.150 16 NO2* OA -0.548 16 NH2* HO 0.398 16 NC3* CS1 0.150 17 NO3* OA -0.548 17 NH3* HO 0.398 17 [ bonds ] AP AO1P AP AO2P AP AO5* AP O3P AO5* AC5* O3P NP NP NO1P NP NO2P NP NO5* NO5* NC5* AC5* AC4* AC4* AO4* AC4* AC3* AO4* AC1* AC1* AN9 AC1* AC2* AN9 AC4 AN9 AC8 AC4 AN3 AC4 AC5 AN3 AC2 AC2 AN1 AN1 AC6 AC6 AN6 AC6 AC5 AN6 AH61 AN6 AH62 AC5 AN7 AN7 AC8 AC2* AO2* AC2* AC3* AO2* AP2* AP2* AO6* AP2* AO7* AP2* AO8* AO8* AH8* AC3* AO3* AO3* AH3* NC5* NC4* NC4* NO4* NC4* NC3* NO4* NC1* NC1* NN1 NC1* NC2* NN1 NC6 NN1 NC2 NC6 NC5 NC2 NC3 NC3 NC4 NC3 NC7 NC4 NC5 NC7 NO7 NC7 NN7 NN7 NH71 NN7 NH72 NC2* NO2* NC2* NC3* NO2* NH2* NC3* NO3* NO3* NH3* [ impropers ] AC4* AO4* AC5* AC3* AC3* AC2* AO3* AC4* AC2* AO2* AC3* AC1* AC1* AN9 AO4* AC2* AN9 AC8 AC4 AC1* AC4 AN9 AC8 AN7 AC8 AN9 AC4 AC5 AN9 AC8 AN7 AC5 AN9 AC4 AC5 AN7 AC8 AN7 AC5 AC4 AC4 AN9 AN3 AC5 AC5 AC6 AN7 AC4 AN3 AC4 AC5 AC6 AC4 AC5 AC6 AN1 AC5 AC4 AN3 AC2 AC5 AC6 AN1 AC2 AC4 AN3 AC2 AN1 AN3 AC2 AN1 AC6 AC6 AC5 AN1 AN6 AN6 AH61 AH62 AC6 NC4* NO4* NC5* NC3* NC3* NC2* NO3* NC4* NC2* NO2* NC3* NC1* NC1* NN1 NO4* NC2* NN1 NC6 NC2 NC1* NC2 NN1 NC6 NC5 NC6 NN1 NC2 NC3 NN1 NC6 NC5 NC4 NN1 NC2 NC3 NC4 NC6 NC5 NC4 NC3 NC2 NC3 NC4 NC5 NC3 NC4 NC2 NC7 NC7 NO7 NN7 NC3 NN7 NH71 NH72 NC7 [ NH2 ] [ atoms ] N NT -0.830 0 H1 H 0.415 0 H2 H 0.415 0 [ bonds ] -C N N H1 N H2 [ impropers ] -C H1 H2 N -C -O N -CA [ PDG ] [ atoms ] P P 0.630 0 O1P OM -0.635 0 O2P OM -0.635 0 O3P OA -0.548 0 H3P HO 0.398 0 O4P OS -0.360 0 C1 CH2 0.150 0 C2 CH1 0.150 1 O2 OA -0.548 1 H2 HO 0.398 1 C3 C 0.270 2 OT1 OM -0.635 2 OT2 OM -0.635 2 [ bonds ] P O1P P O2P P O3P P O4P O3P H3P O4P C1 C1 C2 C2 O2 C2 C3 O2 H2 C3 OT1 C3 OT2 [ impropers ] C2 C1 C3 O2 C3 C2 OT2 OT1 [ PFN ] [ atoms ] FC9A CB 0.000 0 FC10 CR61 0.000 1 FC10A CB 0.000 2 FC1 CR61 0.000 3 FC2 CR61 0.000 4 FC3 CB 0.000 5 FN3 NT -0.830 6 FH31 H 0.415 6 FH32 H 0.415 6 FC4 CR61 0.000 7 FC4A CB 0.150 8 FN5 NR6* 0.285 8 FH5 H 0.415 8 FC5A CB 0.150 8 FC6 CR61 0.000 9 FC7 CB 0.000 10 FN7 NT -0.830 11 FH71 H 0.415 11 FH72 H 0.415 11 FC8 CR61 0.000 12 FC9 CR61 0.000 13 [ bonds ] FC9A FC10 FC9A FC5A FC9A FC9 FC10 FC10A FC10A FC1 FC10A FC4A FC1 FC2 FC2 FC3 FC3 FN3 FC3 FC4 FN3 FH31 FN3 FH32 FC4 FC4A FC4A FN5 FN5 FH5 FN5 FC5A FC5A FC6 FC6 FC7 FC7 FN7 FC7 FC8 FN7 FH71 FN7 FH72 FC8 FC9 [ impropers ] FC9A FC10 FC10A FC4A FC10 FC10A FC4A FN5 FC10A FC4A FN5 FC5A FC4A FN5 FC5A FC9A FN5 FC5A FC9A FC10 FC5A FC9A FC10 FC10A FN5 FC4A FC5A FH5 FC10A FC1 FC10 FC4A FC4A FC4 FN5 FC10A FC4A FC10A FC1 FC2 FC10A FC1 FC2 FC3 FC1 FC2 FC3 FC4 FC2 FC3 FC4 FC4A FC3 FC4 FC4A FC10A FC4 FC4A FC10A FC1 FC3 FC2 FC4 FN3 FN3 FH31 FH32 FC3 FC5A FN5 FC6 FC9A FC9A FC10 FC9 FC5A FC5A FC6 FC7 FC8 FC6 FC7 FC8 FC9 FC7 FC8 FC9 FC9A FC8 FC9 FC9A FC5A FC9 FC9A FC5A FC6 FC9A FC5A FC6 FC7 FC7 FC8 FC6 FN7 FN7 FH71 FH72 FC7 [ PHE ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CB 0.000 3 CD1 CR6 -0.140 4 HD1 HCR 0.140 4 CD2 CR6 -0.140 5 HD2 HCR 0.140 5 CE1 CR6 -0.140 6 HE1 HCR 0.140 6 CE2 CR6 -0.140 7 HE2 HCR 0.140 7 CZ CR6 -0.140 8 HZ HCR 0.140 8 C C 0.380 9 O O -0.380 9 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD1 CG CD2 CD1 HD1 CD1 CE1 CD2 HD2 CD2 CE2 CE1 HE1 CE1 CZ CE2 HE2 CE2 CZ CZ HZ [ impropers ] N -C CA H -C -CA N -O CA N C CB CG CD1 CD2 CB CD2 CG CD1 CE1 CD1 CG CD2 CE2 CG CD1 CE1 CZ CG CD2 CE2 CZ CD1 CE1 CZ CE2 CD2 CE2 CZ CE1 CD1 HD1 CG CE1 CD2 HD2 CG CE2 CE1 HE1 CD1 CZ CE2 HE2 CD2 CZ CZ HZ CE1 CE2 [ PHL ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CB 0.000 3 CD1 CR6 -0.140 4 HD1 HCR 0.140 4 CD2 CR6 -0.140 5 HD2 HCR 0.140 5 CE1 CR6 -0.140 6 HE1 HCR 0.140 6 CE2 CR6 -0.140 7 HE2 HCR 0.140 7 CZ CR6 -0.140 8 HZ HCR 0.140 8 CX CH2 0.150 9 OY OA -0.548 9 HY HO 0.398 9 [ bonds ] N H N CA CA CX CX OY HY1 OY -C N CA CB CB CG CG CD1 CG CD2 CD1 HD1 CD1 CE1 CD2 HD2 CD2 CE2 CE1 HE1 CE1 CZ CE2 HE2 CE2 CZ CZ HZ [ impropers ] N -C CA H -C -CA N -O CA N C CB CG CD1 CD2 CB CD2 CG CD1 CE1 CD1 CG CD2 CE2 CG CD1 CE1 CZ CG CD2 CE2 CZ CD1 CE1 CZ CE2 CD2 CE2 CZ CE1 CD1 HD1 CG CE1 CD2 HD2 CG CE2 CE1 HE1 CD1 CZ CE2 HE2 CD2 CZ CZ HZ CE1 CE2 [ PHEU ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CB 0.000 3 CD1 CR61 0.000 4 CD2 CR61 0.000 5 CE1 CR61 0.000 6 CE2 CR61 0.000 7 CZ CR61 0.000 8 C C 0.380 9 O O -0.380 9 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD1 CG CD2 CD1 CE1 CD2 CE2 CE1 CZ CE2 CZ [ impropers ] N -C CA H -C -CA N -O CA N C CB CG CD1 CD2 CB CD2 CG CD1 CE1 CD1 CG CD2 CE2 CG CD1 CE1 CZ CG CD2 CE2 CZ CD1 CE1 CZ CE2 CD2 CE2 CZ CE1 [ PMB ] [ atoms ] PC8 CH3 0.000 0 PC5 CB 0.000 1 PC4 CR61 0.000 2 PC6 CR61 0.000 3 PC3 CR61 0.000 4 PC7 CR61 0.000 5 PC2 CB 0.000 6 PC1 CH2 0.000 7 PO OM -0.600 7 PHC1 H -0.200 7 PHC2 H -0.200 7 [ bonds ] PC8 PC5 PC5 PC4 PC5 PC6 PC4 PC3 PC6 PC7 PC3 PC2 PC7 PC2 PC2 PC1 PC1 PO PC1 PHC1 PC1 PHC2 [ impropers ] PC5 PC4 PC6 PC8 PC6 PC5 PC4 PC3 PC4 PC5 PC6 PC7 PC5 PC4 PC3 PC2 PC5 PC6 PC7 PC2 PC4 PC3 PC2 PC7 PC6 PC7 PC2 PC3 PC2 PC3 PC7 PC1 [ PMBH ] [ atoms ] PC8 CH3 0.000 0 PC5 CB 0.000 1 PC4 CR61 0.000 2 PC6 CR61 0.000 3 PC3 CR61 0.000 4 PC7 CR61 0.000 5 PC2 CB 0.000 6 PC1 CH2 -0.050 7 PO OA -0.548 7 PH HO 0.398 7 PHC1 H 0.100 7 PHC2 H 0.100 7 [ bonds ] PC8 PC5 PC5 PC4 PC5 PC6 PC4 PC3 PC6 PC7 PC3 PC2 PC7 PC2 PC2 PC1 PC1 PO PO PH PC1 PHC1 PC1 PHC2 [ impropers ] PC5 PC4 PC6 PC8 PC6 PC5 PC4 PC3 PC4 PC5 PC6 PC7 PC5 PC4 PC3 PC2 PC5 PC6 PC7 PC2 PC4 PC3 PC2 PC7 PC6 PC7 PC2 PC3 PC2 PC3 PC7 PC1 [ PRO ] [ atoms ] N N 0.000 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CH2 0.000 3 CD CH2 0.000 4 C C 0.380 5 O O -0.380 5 [ bonds ] N CA CA C C O -C N CA CB CB CG CG CD CD N [ impropers ] -C -CA N -O CA N C CB N -C CA CD [ RTOL ] [ atoms ] C18 CH3 0.000 0 C17 CH3 0.000 1 C1 CB 0.000 2 C2 CH2 0.000 3 C3 CH2 0.000 4 C4 CH2 0.000 5 C5 CB 0.000 6 C16 CH3 0.000 7 C6 CB 0.000 8 C7 CR61 0.000 9 C8 CR61 0.000 10 C9 CB 0.000 11 C19 CH3 0.000 12 C10 CR61 0.000 13 C11 CR61 0.000 14 C12 CR61 0.000 15 C13 CB 0.000 16 C20 CH3 0.000 17 C14 CR61 0.000 18 C15 CH2 0.150 19 O21 OA -0.548 19 H21 HO 0.398 19 [ bonds ] C18 C1 C17 C1 C1 C2 C1 C6 C2 C3 C3 C4 C4 C5 C5 C16 C5 C6 C6 C7 C7 C8 C8 C9 C9 C19 C9 C10 C10 C11 C11 C12 C12 C13 C13 C20 C13 C14 C14 C15 C15 O21 O21 H21 [ impropers ] C5 C4 C6 C16 C6 C1 C7 C5 C9 C8 C10 C19 C13 C12 C14 C20 [ SAR ] [ atoms ] N N 0.000 0 CN CH3 0.000 1 CA CH2 0.000 2 C C 0.380 3 O O -0.380 3 [ bonds ] N CN N CA CA C C O -C N [ impropers ] N -C CA CN -C -CA N -O [ SER ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.150 2 OG OA -0.548 2 HG HO 0.398 2 C C 0.380 3 O O -0.380 3 [ bonds ] N H N CA CA C C O -C N CA CB CB OG OG HG [ impropers ] N -C CA H -C -CA N -O CA N C CB [ SO4 ] [ atoms ] S S 0.540 0 O1 OM -0.635 0 O2 OM -0.635 0 O3 OM -0.635 0 O4 OM -0.635 0 [ bonds ] S O1 S O2 S O3 S O4 [ TEMP ] [ atoms ] O1 O -0.200 0 N1 NR5* -0.036 0 C1 CB 0.118 0 C4 CB 0.118 0 CA CB 0.000 1 C3 CR51 0.000 2 C6 CH3 0.000 3 C7 CH3 0.000 4 C8 CH3 0.000 5 C9 CH3 0.000 6 C5 C 0.380 7 O5 O -0.380 7 [ bonds ] O1 N1 N1 C1 N1 C4 C1 CA C1 C6 C1 C7 C4 C3 C4 C8 C4 C9 CA C3 CA C5 C5 O5 -C5 O1 [ impropers ] N1 C1 C4 O1 N1 C1 CA C3 C1 CA C3 C4 CA C3 C4 N1 C3 C4 N1 C1 C4 N1 C1 CA CA C1 C3 C5 -C5 -CA O1 -O5 [ TFE ] [ atoms ] C C 0.590 0 F1 F -0.200 0 F2 F -0.200 0 F3 F -0.200 0 CH2 CH2 0.260 1 OA OA -0.550 2 OH HO 0.300 2 [ bonds ] C F1 C F2 C F3 C CH2 CH2 OA OA OH [ THF ] [ atoms ] N1 NR6 -0.360 0 C2 CB 0.360 0 NA2 NT -0.830 1 HA21 H 0.415 1 HA22 H 0.415 1 N3 NR6* -0.280 2 HA3 H 0.280 2 C4 CB 0.380 3 OA4 O -0.380 3 C4A CB 0.000 4 N5 NR6* -0.280 5 HA5 H 0.280 5 C6 CS1 0.000 6 C7 CS2 0.000 7 N8 NR6* -0.280 8 HA8 H 0.280 8 C8A CB 0.000 9 C9 CH2 0.000 10 N10 NR6* -0.280 11 H10 H 0.280 11 C14 CB 0.000 12 C13 CR61 0.000 13 C15 CR61 0.000 14 C12 CR61 0.000 15 C16 CR61 0.000 16 C11 CB 0.000 17 C C 0.380 18 O O -0.380 18 N N -0.280 19 H H 0.280 19 CA CH1 0.000 20 CB CH2 0.000 21 CG CH2 0.000 22 CD C 0.270 23 OE1 OM -0.635 23 OE2 OM -0.635 23 CT C 0.270 24 O1 OM -0.635 24 O2 OM -0.635 24 [ bonds ] N1 C2 N1 C8A C2 NA2 C2 N3 NA2 HA21 NA2 HA22 N3 HA3 N3 C4 C4 OA4 C4 C4A C4A N5 C4A C8A N5 HA5 N5 C6 C6 C7 C6 C9 C7 N8 N8 HA8 N8 C8A C9 N10 N10 H10 N10 C14 C14 C13 C14 C15 C13 C12 C15 C16 C12 C11 C16 C11 C11 C C O C N N H N CA CA CB CA CT CB CG CG CD CD OE1 CD OE2 CT O1 CT O2 [ impropers ] C2 N1 N3 NA2 NA2 HA21 HA22 C2 N3 C2 C4 HA3 C4 N3 C4A OA4 N1 C2 N3 C4 C2 N3 C4 C4A N3 C4 C4A C8A C4 C4A C8A N1 C4A C8A N1 C2 C8A N1 C2 N3 C4A C4 N5 C8A C8A N1 N8 C4A C4A N5 C6 C7 N5 C6 C7 N8 C6 C7 N8 C8A C7 N8 C8A C4A N8 C8A C4A N5 C8A C4A N5 C6 N5 C4A C6 HA5 N8 C7 C8A HA8 C6 N5 C7 C9 N10 C9 C14 H10 C14 C13 C15 N10 C14 C13 C12 C11 C14 C15 C16 C11 C13 C14 C15 C16 C15 C14 C13 C12 C13 C12 C11 C16 C15 C16 C11 C12 C11 C12 C16 C C C11 N O N C CA H CA N CT CB CD OE1 OE2 CG CT CA O2 O1 [ THR ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH1 0.150 2 OG1 OA -0.548 2 HG1 HO 0.398 2 CG2 CH3 0.000 3 C C 0.380 4 O O -0.380 4 [ bonds ] N H N CA CA C C O -C N CA CB CB OG1 CB CG2 OG1 HG1 [ impropers ] N -C CA H -C -CA N -O CA N C CB CB OG1 CG2 CA [ TMP ] [ atoms ] N1 NR6 -0.360 0 C2 CB 0.360 0 NA2 NT -0.830 1 HA21 H 0.415 1 HA22 H 0.415 1 N3 NR6 -0.360 2 C4 CB 0.360 2 NA4 NT -0.830 3 HA41 H 0.415 3 HA42 H 0.415 3 C5 CB 0.000 4 C6 CR61 0.000 5 C7 CH2 0.000 6 C11 CB 0.000 7 C12 CR61 0.000 8 C16 CR61 0.000 9 C13 CB 0.180 10 O13 OS -0.360 10 CM13 CH3 0.180 10 C15 CB 0.180 11 O15 OS -0.360 11 CM15 CH3 0.180 11 C14 CB 0.180 12 O14 OS -0.360 12 CM14 CH3 0.180 12 [ bonds ] N1 C2 N1 C6 C2 NA2 C2 N3 NA2 HA21 NA2 HA22 N3 C4 C4 NA4 C4 C5 NA4 HA41 NA4 HA42 C5 C6 C5 C7 C7 C11 C11 C12 C11 C16 C12 C13 C16 C15 C13 O13 C13 C14 O13 CM13 C15 O15 C15 C14 O15 CM15 C14 O14 O14 CM14 [ impropers ] C2 N1 N3 NA2 NA2 HA21 HA22 C2 C4 N3 C5 NA4 NA4 HA41 HA42 C4 N1 C2 N3 C4 C2 N3 C4 C5 N3 C4 C5 C6 C4 C5 C6 N1 C5 C6 N1 C2 C6 N1 C2 N3 C5 C4 C6 C7 C11 C12 C16 C7 C11 C12 C13 C14 C11 C16 C15 C14 C12 C13 C14 C15 C12 C11 C16 C15 C16 C15 C14 C13 C16 C11 C12 C13 C13 C12 O13 C14 C15 C16 O15 C14 C14 C13 O14 C15 [ TMPH ] [ atoms ] N1 NR6* -0.280 0 HA1 H 0.280 0 C2 CB 0.000 1 NA2 NT -0.830 2 HA21 H 0.415 2 HA22 H 0.415 2 N3 NR6 -0.360 3 C4 CB 0.360 3 NA4 NT -0.830 4 HA41 H 0.415 4 HA42 H 0.415 4 C5 CB 0.000 5 C6 CR61 0.000 6 C7 CH2 0.000 7 C11 CB 0.000 8 C12 CR61 0.000 9 C16 CR61 0.000 10 C13 CB 0.180 11 O13 OS -0.360 11 CM13 CH3 0.180 11 C15 CB 0.180 12 O15 OS -0.360 12 CM15 CH3 0.180 12 C14 CB 0.180 13 O14 OS -0.360 13 CM14 CH3 0.180 13 [ bonds ] N1 HA1 N1 C2 N1 C6 C2 NA2 C2 N3 NA2 HA21 NA2 HA22 N3 C4 C4 NA4 C4 C5 NA4 HA41 NA4 HA42 C5 C6 C5 C7 C7 C11 C11 C12 C11 C16 C12 C13 C16 C15 C13 O13 C13 C14 O13 CM13 C15 O15 C15 C14 O15 CM15 C14 O14 O14 CM14 [ impropers ] N1 C2 C6 HA1 C2 N1 N3 NA2 NA2 HA21 HA22 C2 C4 N3 C5 NA4 NA4 HA41 HA42 C4 N1 C2 N3 C4 C2 N3 C4 C5 N3 C4 C5 C6 C4 C5 C6 N1 C5 C6 N1 C2 C6 N1 C2 N3 C5 C4 C6 C7 C11 C12 C16 C7 C11 C12 C13 C14 C11 C16 C15 C14 C12 C13 C14 C15 C12 C11 C16 C15 C16 C15 C14 C13 C16 C11 C12 C13 C13 C12 O13 C14 C15 C16 O15 C14 C14 C13 O14 C15 [ TMPHP ] [ atoms ] N1 NR6* -0.360 0 HA1 H 0.360 0 C2 CB 0.600 1 NA2 NT -0.730 1 HA21 H 0.415 1 HA22 H 0.415 1 N3 NR6 -0.360 2 C4 CB 0.360 2 NA4 NT -0.830 3 HA41 H 0.415 3 HA42 H 0.415 3 C5 CB 0.100 4 C6 CR61 0.200 4 C7 CH2 0.000 5 C11 CB 0.000 6 C12 CR61 0.000 7 C16 CR61 0.000 8 C13 CB 0.180 9 O13 OS -0.360 9 CM13 CH3 0.180 9 C15 CB 0.180 10 O15 OS -0.360 10 CM15 CH3 0.180 10 C14 CB 0.180 11 O14 OS -0.360 11 CM14 CH3 0.180 11 [ bonds ] N1 HA1 N1 C2 N1 C6 C2 NA2 C2 N3 NA2 HA21 NA2 HA22 N3 C4 C4 NA4 C4 C5 NA4 HA41 NA4 HA42 C5 C6 C5 C7 C7 C11 C11 C12 C11 C16 C12 C13 C16 C15 C13 O13 C13 C14 O13 CM13 C15 O15 C15 C14 O15 CM15 C14 O14 O14 CM14 [ impropers ] N1 C2 C6 HA1 C2 N1 N3 NA2 NA2 HA21 HA22 C2 C4 N3 C5 NA4 NA4 HA41 HA42 C4 N1 C2 N3 C4 C2 N3 C4 C5 N3 C4 C5 C6 C4 C5 C6 N1 C5 C6 N1 C2 C6 N1 C2 N3 C5 C4 C6 C7 C11 C12 C16 C7 C11 C12 C13 C14 C11 C16 C15 C14 C12 C13 C14 C15 C12 C11 C16 C15 C16 C15 C14 C13 C16 C11 C12 C13 C13 C12 O13 C14 C15 C16 O15 C14 C14 C13 O14 C15 [ TN2 ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CB 0.000 3 CD2 CR6 -0.140 4 HD2 HCR 0.140 4 CD1 CR6 -0.450 5 HD1 HCR 0.280 5 CE1 CR6 -0.110 5 NE1 N 0.880 5 OE2 O -0.600 5 OE3 O -0.600 5 CZ CB 0.700 5 OH OA -0.760 5 CE2 CR6 -0.490 5 HE2 HCR 0.150 5 C C 0.380 6 O O -0.380 6 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD1 CG CD2 CD1 HD1 CD1 CE1 CD2 HD2 CD2 CE2 CE1 NE1 NE1 OE2 NE1 OE3 CE1 CZ CE2 HE2 CE2 CZ CZ OH [ impropers ] N -C CA H -C -CA N -O CA N C CB CG CD1 CD2 CB CD2 CG CD1 CE1 CD1 CG CD2 CE2 CG CD1 CE1 CZ CG CD2 CE2 CZ CD1 CE1 CZ CE2 CD2 CE2 CZ CE1 CZ CE1 CE2 OH CD1 HD1 CG CE1 CD2 HD2 CG CE2 CE2 HE2 CD2 CZ CE1 NE1 CD1 CZ CZ CE1 NE1 OE2 CD1 CE1 NE2 OE3 [ TRP ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CB -0.140 3 CD1 CR5 -0.140 3 HD1 HCR 0.140 3 CD2 CB 0.000 3 NE1 NR5* -0.050 3 HE1 H 0.190 3 CE2 CB 0.000 4 CE3 CR6 -0.140 5 HE3 HCR 0.140 5 CZ2 CR6 -0.140 6 HZ2 HCR 0.140 6 CZ3 CR6 -0.140 7 HZ3 HCR 0.140 7 CH2 CR6 -0.140 8 HH2 HCR 0.140 8 C C 0.380 9 O O -0.380 9 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD1 CG CD2 CD1 HD1 CD1 NE1 CD2 CE2 CD2 CE3 NE1 HE1 NE1 CE2 CE2 CZ2 CE3 HE3 CE3 CZ3 CZ2 HZ2 CZ2 CH2 CZ3 HZ3 CZ3 CH2 CH2 HH2 [ impropers ] N -C CA H -C -CA N -O CA N C CB CG CD1 CD2 CB CD2 CG CD1 NE1 CD1 CG CD2 CE2 CG CD1 NE1 CE2 CG CD2 CE2 NE1 CD1 NE1 CE2 CD2 NE1 CD1 CE2 HE1 CD2 CE2 CE3 CG CE2 CD2 CZ2 NE1 CE3 CD2 CE2 CZ2 CD2 CE2 CZ2 CH2 CE2 CD2 CE3 CZ3 CE2 CZ2 CH2 CZ3 CD2 CE3 CZ3 CH2 CE3 CZ3 CH2 CZ2 CD1 HD1 NE1 CG CE3 HE3 CD2 CZ3 CZ3 HZ3 CE3 CH2 CZ2 HZ2 CE2 CH2 CH2 HH2 CZ2 CZ3 [ TRPU ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CB -0.140 3 CD1 CR51 0.000 3 CD2 CB 0.000 3 NE1 NR5* -0.050 3 HE1 H 0.190 3 CE2 CB 0.000 4 CE3 CR61 0.000 5 CZ2 CR61 0.000 6 CZ3 CR61 0.000 7 CH2 CR61 0.000 8 C C 0.380 9 O O -0.380 9 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD1 CG CD2 CD1 NE1 CD2 CE2 CD2 CE3 NE1 HE1 NE1 CE2 CE2 CZ2 CE3 CZ3 CZ2 CH2 CZ3 CH2 [ impropers ] N -C CA H -C -CA N -O CA N C CB CG CD1 CD2 CB CD2 CG CD1 NE1 CD1 CG CD2 CE2 CG CD1 NE1 CE2 CG CD2 CE2 NE1 CD1 NE1 CE2 CD2 NE1 CD1 CE2 HE1 CD2 CE2 CE3 CG CE2 CD2 CZ2 NE1 CE3 CD2 CE2 CZ2 CD2 CE2 CZ2 CH2 CE2 CD2 CE3 CZ3 CE2 CZ2 CH2 CZ3 CD2 CE3 CZ3 CH2 CE3 CZ3 CH2 CZ2 [ TYR ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CB 0.000 3 CD1 CR6 -0.140 4 HD1 HCR 0.140 4 CD2 CR6 -0.140 5 HD2 HCR 0.140 5 CE1 CR6 -0.140 6 HE1 HCR 0.140 6 CE2 CR6 -0.140 7 HE2 HCR 0.140 7 CZ CB 0.150 8 OH OA -0.548 8 HH HO 0.398 8 C C 0.380 9 O O -0.380 9 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD1 CG CD2 CD1 HD1 CD1 CE1 CD2 HD2 CD2 CE2 CE1 HE1 CE1 CZ CE2 HE2 CE2 CZ CZ OH OH HH [ impropers ] N -C CA H -C -CA N -O CA N C CB CG CD1 CD2 CB CD2 CG CD1 CE1 CD1 CG CD2 CE2 CG CD1 CE1 CZ CG CD2 CE2 CZ CD1 CE1 CZ CE2 CD2 CE2 CZ CE1 CZ CE1 CE2 OH CD1 HD1 CG CE1 CD2 HD2 CG CE2 CE1 HE1 CD1 CZ CE2 HE2 CD2 CZ [ TYRU ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH2 0.000 2 CG CB 0.000 3 CD1 CR61 0.000 4 CD2 CR61 0.000 5 CE1 CR61 0.000 6 CE2 CR61 0.000 7 CZ CB 0.150 8 OH OA -0.548 8 HH HO 0.398 8 C C 0.380 9 O O -0.380 9 [ bonds ] N H N CA CA C C O -C N CA CB CB CG CG CD1 CG CD2 CD1 CE1 CD2 CE2 CE1 CZ CE2 CZ CZ OH OH HH [ impropers ] N -C CA H -C -CA N -O CA N C CB CG CD1 CD2 CB CD2 CG CD1 CE1 CD1 CG CD2 CE2 CG CD1 CE1 CZ CG CD2 CE2 CZ CD1 CE1 CZ CE2 CD2 CE2 CZ CE1 CZ CE1 CE2 OH [ URA ] [ atoms ] P P 0.990 0 O1P OM -0.635 0 O2P OM -0.635 0 O5* OS -0.360 0 C5* CS2 0.000 1 C4* CS1 0.160 2 O4* OS -0.360 2 C1* CS1 0.200 2 N1 NR6* -0.200 3 C6 CR61 0.200 3 C2 CB 0.380 4 O2 O -0.380 4 N3 NR6* -0.280 5 H3 H 0.280 5 C4 CB 0.380 6 O4 O -0.380 6 C5 CR61 0.000 7 C2* CS1 0.150 8 O2* OA -0.548 8 H2* HO 0.398 8 C3* CS1 0.000 9 O3* OS -0.360 10 [ bonds ] P O1P P O2P P O5* O5* C5* C5* C4* C4* O4* C4* C3* O4* C1* C1* N1 C1* O2* N1 C6 N1 C2 C6 C5 C2 O2 C2 N3 N3 H3 N3 C4 C4 O4 C4 C5 C2* O2* C2* C3* O2* H2* C3* O3* -O3* P [ impropers ] C4* O4* C5* C3* C3* C2* O3* C4* C1* N1 O4* C2* N1 C6 C2 C1* C2 N1 C6 C5 C6 N1 C2 N3 N1 C6 C5 C4 N1 C2 N3 C4 C6 C5 C4 N3 C2 N3 C4 C5 C2 N3 N1 O2 N3 C4 C2 H3 C4 C5 N3 O4 C2* O2* C3* C1* [ VAL ] [ atoms ] N N -0.280 0 H H 0.280 0 CA CH1 0.000 1 CB CH1 0.000 2 CG1 CH3 0.000 3 CG2 CH3 0.000 4 C C 0.380 5 O O -0.380 5 [ bonds ] N H N CA CA C C O -C N CA CB CB CG1 CB CG2 [ impropers ] N -C CA H -C -CA N -O CA N C CB CB CG2 CG1 CA [ ZN ] [ atoms ] ZN ZN 2.000 0