From e77cc376aaff8ca481fdace6d5795c5b5feb0e87 Mon Sep 17 00:00:00 2001
From: Andreas Maunz <andreas@maunz.de>
Date: Mon, 20 Feb 2012 14:45:20 +0100
Subject: Added pc descriptor calc service

---
 java/joelib2/data/plain/resdata.txt | 1145 +++++++++++++++++++++++++++++++++++
 1 file changed, 1145 insertions(+)
 create mode 100644 java/joelib2/data/plain/resdata.txt

(limited to 'java/joelib2/data/plain/resdata.txt')

diff --git a/java/joelib2/data/plain/resdata.txt b/java/joelib2/data/plain/resdata.txt
new file mode 100644
index 0000000..d96496b
--- /dev/null
+++ b/java/joelib2/data/plain/resdata.txt
@@ -0,0 +1,1145 @@
+VENDOR:          http://joelib.sf.net
+RELEASE_VERSION: $Revision: 1.2 $
+RELEASE_DATE:    $Date: 2005/01/07 07:18:15 $
+
+#########################################################################
+# Copyright OELIB:          OpenEye Scientific Software, Santa Fe,      
+#                           U.S.A., 1999,2000,2001                      
+# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of  
+#                           Tuebingen, Germany, 2001,2002,2003,2004,2005
+# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,        
+#                           2003,2004,2005                              
+#                                                                       
+# This program is free software; you can redistribute it and/or modify  
+# it under the terms of the GNU General Public License as published by  
+# the Free Software Foundation version 2 of the License.                
+#                                                                       
+# This program is distributed in the hope that it will be useful,       
+# but WITHOUT ANY WARRANTY; without even the implied warranty of        
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the         
+# GNU General Public License for more details.                          
+########################################################################
+
+RES ALA
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND N H 1
+BOND N HN 1
+BOND HA CA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND 3HB CB 1
+END
+
+RES ARG
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C3 3
+ATOM CD C3 3
+ATOM NE Ng+ 2
+ATOM CZ C+ 2
+ATOM NH2 Ng+ 2
+ATOM NH1 Ng+ 2
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG CD 1
+BOND CD NE 1
+BOND NE CZ 2
+BOND CZ NH2 1
+BOND CZ NH1 1
+BOND N H 1
+BOND HN N 1
+BOND NH1 1HH1 1
+BOND NH1 2HH1 1
+BOND NE HE 1
+BOND NH2 1HH2 1
+BOND NH2 2HH2 1
+BOND NH1 HH1 1
+BOND NH2 HH2 1
+BOND HA CA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND 1HD CD 1
+BOND 2HD CD 1
+BOND 1HG CG 1
+BOND 2HG CG 1
+END
+
+RES ARZ
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C3 3
+ATOM CD C3 3
+ATOM NE Ng+ 2
+ATOM CZ C+ 2
+ATOM NH2 Ng+ 2
+ATOM NH1 Ng+ 2
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG CD 1
+BOND CD NE 1
+BOND NE CZ 1
+BOND CZ NH2 1
+BOND CZ NH1 2
+BOND N H 1
+BOND N HN 1
+BOND NH1 HH1 1
+BOND NE HE 1
+BOND NH2 1HH2 1
+BOND NH2 2HH2 1
+END
+
+RES ASN
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C3 3
+ATOM ND2 Nam 2
+ATOM OD1 O2 2
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG ND2 1
+BOND CG OD1 2
+BOND N H 1
+BOND N HN 1
+BOND HA CA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND ND2 1HD2 1
+BOND ND2 2HD2 1
+BOND ND2 HD2 1
+END
+
+RES ASP
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C2 2
+ATOM OD2 O2 2
+ATOM OD1 O3 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG OD2 2
+BOND CG OD1 1
+BOND N H 1
+BOND N HN 1
+BOND HA CA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+END
+
+RES ASH
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C2 2
+ATOM OD2 O3 3
+ATOM OD1 O2 2
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG OD2 1
+BOND CG OD1 2
+BOND N H 1
+BOND N HN 1
+BOND OD2 HD2 1
+END
+
+RES CYS
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM SG S3 3
+BOND SG CB 1
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB SG 1
+BOND N H 1
+BOND N HN 1
+BOND CA HA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND SG HG 1
+END
+
+RES CYX
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM SG S3 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB SG 1
+BOND N H 1
+END
+
+RES GLN
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C3 3
+ATOM CD C2 2
+ATOM NE2 Nam 2
+ATOM OE1 O2 2
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG CD 1
+BOND CD NE2 1
+BOND CD OE1 2
+BOND N H 1
+BOND N HN 1
+BOND CA HA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND 1HG CG 1
+BOND 2HG CG 1
+BOND NE2 1HE2 1
+BOND NE2 2HE2 1
+BOND NE2 HE2 1
+END
+
+RES GLU
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C3 3
+ATOM CD C2 2
+ATOM OE2 O3 3
+ATOM OE1 O2 2
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG CD 1
+BOND CD OE2 1
+BOND CD OE1 2
+BOND N H 1
+BOND N 1H 1
+BOND N 2H 1
+BOND N 3H 1
+BOND HA CA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND 1HG CG 1
+BOND 2HG CG 1
+END
+
+RES GLY
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM C Cac 2
+ATOM O O2 2
+BOND CA N 1
+BOND CA C 1
+BOND C O 2
+BOND N H 1
+BOND N HN 1
+BOND 1HA CA 1
+BOND 2HA CA 1
+END
+
+RES GLZ
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C3 3
+ATOM CD C2 2
+ATOM OE2 O3 3
+ATOM OE1 O2 2
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG CD 1
+BOND CD OE2 1
+BOND CD OE1 2
+BOND N H 1
+BOND OE2 HE2 1
+END
+
+RES HID
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C C3 3
+ATOM O O2 2
+ATOM CG C2 2
+ATOM ND1 Npl 2
+ATOM CD2 C2 2
+ATOM NE2 N2 2
+ATOM CE1 C2 2
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG ND1 1
+BOND CG CD2 2
+BOND CD2 NE2 1
+BOND NE2 CE1 2
+BOND CE1 ND1 1
+BOND N H 1
+BOND ND1 HD1 1
+END
+
+RES HIE
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C2 2
+ATOM ND1 Npl 2
+ATOM CD2 C2 2
+ATOM NE2 Npl 2
+ATOM CE1 C3 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG ND1 1
+BOND CG CD2 2
+BOND CD2 NE2 1
+BOND NE2 CE1 1
+BOND CE1 ND1 1
+BOND N H 1
+BOND NE2 HE2 1
+END
+
+RES HIP
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C2 2
+ATOM ND1 Npl 2
+ATOM CD2 C2 2
+ATOM NE2 Npl 2
+ATOM CE1 C3 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG ND1 1
+BOND CG CD2 2
+BOND CD2 NE2 1
+BOND NE2 CE1 1
+BOND CE1 ND1 1
+BOND N H 1
+BOND ND1 HD1 1
+BOND NE2 HE2 1
+END
+
+RES HIS
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C2 2
+ATOM ND1 Npl 2
+ATOM CD2 C2 2
+ATOM NE2 Npl 2
+ATOM CE1 C2 2
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG ND1 1
+BOND CG CD2 2
+BOND CD2 NE2 1
+BOND NE2 CE1 2
+BOND CE1 ND1 1
+BOND N H 1
+BOND N HN 1
+BOND HA CA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND 1HD ND1 1
+BOND 2HD CD2 1
+BOND 1HE CE1 1
+BOND ND1 HD1 1
+BOND NE2 HE2 1
+END
+
+RES ILE
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG2 C3 3
+ATOM CG1 C3 3
+ATOM CD1 C3 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG2 1
+BOND CB CG1 1
+BOND CG1 CD1 1
+BOND N H 1
+BOND N HN 1
+BOND CA HA 1
+BOND HB CB 1
+BOND 1HG1 CG1 1
+BOND 2HG1 CG1 1
+BOND 1HG2 CG2 1
+BOND 2HG2 CG2 1
+BOND 3HG2 CG2 1
+BOND 1HD1 CD1 1
+BOND 2HD1 CD1 1
+BOND 3HD1 CD1 1
+END
+
+RES LEU
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C3 3
+ATOM CD1 C3 3
+ATOM CD2 C3 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG CD1 1
+BOND CG CD2 1
+BOND N H 1
+BOND N HN 1
+BOND HA CA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND 1HD1 CD1 1
+BOND 2HD1 CD1 1
+BOND 3HD1 CD1 1
+BOND 1HD2 CD2 1
+BOND 2HD2 CD2 1
+BOND 3HD2 CD2 1
+BOND HG CG 1
+END
+
+RES LYS
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C3 3
+ATOM CD C3 3
+ATOM CE C3 3
+ATOM NZ N3+ 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG CD 1
+BOND CD CE 1
+BOND CE NZ 1
+BOND N H 1
+BOND N HN 1
+BOND HA CA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND 1HD CD 1
+BOND 2HD CD 1
+BOND 1HG CG 1
+BOND 2HG CG 1
+BOND 1HE CE 1
+BOND 2HE CE 1
+BOND NZ 3HZ 1
+BOND NZ HZ3 1
+BOND NZ 2HZ 1
+BOND NZ HZ2 1
+BOND NZ 1HZ 1
+BOND NZ HZ1 1
+END
+
+RES LYZ
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C3 3
+ATOM CD C3 3
+ATOM CE C3 3
+ATOM NZ N3+ 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG CD 1
+BOND CD CE 1
+BOND CE NZ 1
+BOND N H 1
+BOND NZ HZ2 1
+BOND NZ HZ1 1
+END
+
+RES MET
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG C3 3
+ATOM SD S3 3
+ATOM CE C3 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG SD 1
+BOND SD CE 1
+BOND N H 1
+BOND N HN 1
+BOND HA CA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND 1HG CG 1
+BOND 2HG CG 1
+BOND 1HE CE 1
+BOND 2HE CE 1
+BOND 3HE CE 1
+END
+
+RES PHE
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG Car 2
+ATOM CD1 Car 2
+ATOM CD2 Car 2
+ATOM CE2 Car 2
+ATOM CZ Car 2
+ATOM CE1 Car 2
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG CD1 1
+BOND CG CD2 2
+BOND CD2 CE2 1
+BOND CE2 CZ 2
+BOND CZ CE1 1
+BOND CE1 CD1 2
+BOND N H 1
+BOND N HN 1
+BOND HA CA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND 1HD CD1 1
+BOND 2HD CD2 1
+BOND 1HE CE1 1
+BOND 2HE CE2 1
+BOND HZ CZ 1
+END
+
+RES PRO
+ATOM CA C3 3
+ATOM C Cac 2
+ATOM CB C3 3
+ATOM N Nam 2
+ATOM CD C3 3
+ATOM CG C3 3
+ATOM O O2 2
+BOND CA C 1
+BOND CA CB 1
+BOND CA N 1
+BOND N CD 1
+BOND CD CG 1
+BOND CG CB 1
+BOND C O 2
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND 1HG CG 1
+BOND 2HG CG 1
+BOND 1HD CD 1
+BOND 2HD CD 1
+BOND HA CA 1
+BOND HN N 1
+END
+
+RES PSE
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM OG O3 3
+ATOM PD P3 3
+ATOM OE2 O- 3
+ATOM OE3 O- 3
+ATOM OE1 O- 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB OG 1
+BOND OG PD 1
+BOND PD OE2 1
+BOND PD OE3 1
+BOND PD OE1 1
+BOND N H 1
+END
+
+RES PSM
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM OG O3 3
+ATOM PD P3 3
+ATOM OE2 O- 3
+ATOM OE3 O- 3
+ATOM OE1 O- 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB OG 1
+BOND OG PD 1
+BOND PD OE2 1
+BOND PD OE3 1
+BOND PD OE1 1
+BOND N H 1
+BOND OE3 HE3 1
+END
+
+RES PTM
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG Car 2
+ATOM CD1 Car 2
+ATOM CD2 Car 2
+ATOM CE2 Car 2
+ATOM CZ Car 2
+ATOM OH O3 3
+ATOM CE1 Car 2
+ATOM PQ P3 3
+ATOM OI3 O- 3
+ATOM OI2 O- 3
+ATOM OI1 O- 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG CD1 2
+BOND CG CD2 1
+BOND CD2 CE2 2
+BOND CE2 CZ 1
+BOND CZ OH 1
+BOND CZ CE1 2
+BOND CE1 CD1 1
+BOND OH PQ 1
+BOND PQ OI3 1
+BOND PQ OI2 1
+BOND PQ OI1 1
+BOND N H 1
+BOND OI2 HI2 1
+END
+
+RES PTY
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG Car 2
+ATOM CD1 Car 2
+ATOM CD2 Car 2
+ATOM CE2 Car 2
+ATOM CZ Car 2
+ATOM OH O3 3
+ATOM CE1 Car 2
+ATOM PQ P3 3
+ATOM OI3 O- 3
+ATOM OI2 O- 3
+ATOM OI1 O- 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG CD1 2
+BOND CG CD2 1
+BOND CD2 CE2 2
+BOND CE2 CZ 1
+BOND CZ OH 1
+BOND CZ CE1 2
+BOND CE1 CD1 1
+BOND OH PQ 1
+BOND PQ OI3 1
+BOND PQ OI2 1
+BOND PQ OI1 1
+BOND N H 1
+END
+
+RES SER
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM OG O3 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB OG 1
+BOND N H 1
+BOND N HN 1
+BOND HA CA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND OG HG 1
+END
+
+RES THR
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG2 C3 3
+ATOM OG1 O3 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG2 1
+BOND CB OG1 1
+BOND N H 1
+BOND HN N 1
+BOND N 1H 1
+BOND N 2H 1
+BOND N 3H 1
+BOND OG1 HG1 1
+BOND OG1 1HG 1
+BOND HB CB 1
+BOND HA CA 1
+BOND 1HG2 CG2 1
+BOND 2HG2 CG2 1
+BOND 3HG2 CG2 1
+END
+
+RES TRP
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG Car 2
+ATOM CD1 Car 2
+ATOM CD2 Car 2
+ATOM CE3 Car 2
+ATOM CE2 Car 2
+ATOM CZ2 Car 2
+ATOM NE1 Nar 2
+ATOM CH2 Car 2
+ATOM CZ3 Car 2
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG CD1 2
+BOND CG CD2 1
+BOND CD2 CE3 2
+BOND CD2 CE2 1
+BOND CE2 CZ2 2
+BOND CE2 NE1 1
+BOND NE1 CD1 1
+BOND CZ2 CH2 1
+BOND CH2 CZ3 2
+BOND CZ3 CE3 1
+BOND N H 1
+BOND N HN 1
+BOND HA CA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND 1HD CD1 1
+BOND 1HE CE1 1
+BOND 2HZ CZ2 1
+BOND 3HZ CZ3 1
+BOND 3HE CE3 1
+BOND 2HH CH2 1
+BOND NE1 HE1 1
+BOND NE1 1HE 1
+END
+
+RES TYR
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG Car 2
+ATOM CD1 Car 2
+ATOM CD2 Car 2
+ATOM CE2 Car 2
+ATOM CZ Car 2
+ATOM OH O3 3
+ATOM CE1 Car 2
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG 1
+BOND CG CD1 2
+BOND CG CD2 1
+BOND CD2 CE2 2
+BOND CE2 CZ 1
+BOND CZ OH 1
+BOND CZ CE1 2
+BOND CE1 CD1 1
+BOND N H 1
+BOND OH HH 1
+BOND N HN 1
+BOND HA CA 1
+BOND 1HB CB 1
+BOND 2HB CB 1
+BOND 1HD CD1 1
+BOND 2HD CD2 1
+BOND 1HE CE1 1
+BOND 2HE CE2 1
+BOND HZ CZ 1
+END
+
+RES VAL
+ATOM CA C3 3
+ATOM N Nam 2
+ATOM CB C3 3
+ATOM C Cac 2
+ATOM O O2 2
+ATOM CG2 C3 3
+ATOM CG1 C3 3
+BOND CA N 1
+BOND CA CB 1
+BOND CA C 1
+BOND C O 2
+BOND CB CG2 1
+BOND CB CG1 1
+BOND N H 1
+BOND N HN 1
+BOND HA CA 1
+BOND HB CB 1
+BOND 1HG1 CG1 1
+BOND 2HG1 CG1 1
+BOND 3HG1 CG1 1
+BOND 1HG2 CG2 1
+BOND 2HG2 CG2 1
+BOND 3HG2 CG2 1
+END
+
+RES TIP
+ATOM OH2 O3 3
+BOND OH2 H1 1
+BOND OH2 H2 1
+END
+
+RES HOH
+ATOM O O3 3
+ATOM 1H
+ATOM 2H
+BOND O 1H 1
+BOND O 2H 1
+END
+
+RES WAT
+ATOM O O3 3
+ATOM H1
+ATOM H2
+BOND O H1 1
+BOND O H2 1
+END
+
+RES INH
+ATOM P
+ATOM O1P
+ATOM O2P
+ATOM O3P
+ATOM O5
+ATOM C5
+ATOM C4
+ATOM O4
+ATOM C3
+ATOM C1
+ATOM O3
+ATOM C2
+ATOM O2
+ATOM N9
+ATOM C8
+ATOM N7
+ATOM C6
+ATOM O6
+ATOM N1
+ATOM N3
+BOND P O1P 2
+BOND P O2P 1
+BOND P O3P 1
+BOND P O5 1
+BOND O5 C5 1
+BOND C5 C4 1
+BOND C4 O4 1
+BOND C4 C3 1
+BOND O4 C1 1
+BOND C3 O3 1
+BOND C3 C2 1
+BOND O3 H1 1
+BOND C2 O2 1
+BOND C2 C1 1
+BOND O2 H2 1
+BOND C1 N9 1
+BOND N9 C8 1
+BOND N9 C4 1
+BOND C8 N7 2
+BOND N7 C5 1
+BOND C5 C6 1
+BOND C6 O6 2
+BOND C6 N1 1
+BOND N1 C2 1
+BOND N1 H3 1
+BOND C2 N3 2
+BOND N3 C4 1
+END
+
+RES UMP
+ATOM N1
+ATOM C2
+ATOM C6
+ATOM C1
+ATOM N3
+ATOM O2
+ATOM C4
+ATOM C5
+ATOM O4
+ATOM C3
+ATOM O3
+ATOM O5
+ATOM P
+ATOM O1P
+ATOM O2P
+ATOM O3P
+BOND N1 C2 1
+BOND N1 C6 1
+BOND N1 C1 1
+BOND C2 N3 1
+BOND C2 O2 1
+BOND C2 H5 1
+BOND N3 C4 1
+BOND N3 H1 1
+BOND C4 C5 1
+BOND C4 O4 1
+BOND C4 H6 1
+BOND C5 C6 1
+BOND C5 H7 1
+BOND C5 H8 1
+BOND C6 H9 1
+BOND C6 H10 1
+BOND O2 H2 1
+BOND O4 H3 1
+BOND C1 C2 1
+BOND C1 O4 1
+BOND C1 H11 1
+BOND C2 C3 1
+BOND C2 H12 1
+BOND C2 H13 1
+BOND C3 C4 1
+BOND C3 O3 1
+BOND C3 H14 1
+BOND C4 H15 1
+BOND O3 H4 1
+BOND C5 O5 1
+BOND C5 H16 1
+BOND C5 H17 1
+BOND O5 P 1
+BOND P O1P 2
+BOND P O2P 2
+BOND P O3P 2
+END
+
+RES HED
+ATOM C1
+ATOM O1
+ATOM C2
+ATOM S3
+ATOM S4
+ATOM C5
+ATOM C6
+ATOM O6
+BOND C1 O1 2
+BOND C1 C2 1
+BOND C2 S3 1
+BOND S3 S4 1
+BOND S4 C5 1
+BOND C5 C6 1
+BOND C6 O6 2
+END
+
+RES HEM
+ATOM FE
+ATOM NA
+ATOM NB
+ATOM NC
+ATOM ND
+ATOM CHA
+ATOM C1A
+ATOM C4D
+ATOM CHB
+ATOM C4A
+ATOM C1B
+ATOM CHC
+ATOM C4B
+ATOM C1C
+ATOM CHD
+ATOM C4C
+ATOM C1D
+ATOM C2A
+ATOM C3A
+ATOM CAA
+ATOM CMA
+ATOM CBA
+ATOM CGA
+ATOM O1A
+ATOM O2A
+ATOM C2B
+ATOM C3B
+ATOM CMB
+ATOM CAB
+ATOM CBB
+ATOM C2C
+ATOM C3C
+ATOM CMC
+ATOM CAC C3 3
+ATOM CBC
+ATOM C2D
+ATOM C3D
+ATOM CMD
+ATOM CAD
+ATOM CBD
+ATOM CGD
+ATOM O1D
+ATOM O2D
+BOND FE NA 1
+BOND FE NB 1
+BOND FE NC 1
+BOND FE ND 1
+BOND CHA C1A 1
+BOND CHA C4D 1
+BOND CHB C4A 1
+BOND CHB C1B 1
+BOND CHC C4B 1
+BOND CHC C1C 1
+BOND CHD C4C 1
+BOND CHD C1D 1
+BOND NA C1A 1
+BOND NA C4A 1
+BOND C1A C2A 1
+BOND C2A C3A 1
+BOND C2A CAA 1
+BOND C3A C4A 1
+BOND C3A CMA 1
+BOND CAA CBA 1
+BOND CBA CGA 1
+BOND CGA O1A 2
+BOND CGA O2A 1
+BOND NB C1B 1
+BOND NB C4B 1
+BOND C1B C2B 1
+BOND C2B C3B 1
+BOND C2B CMB 1
+BOND C3B C4B 1
+BOND C3B CAB 1
+BOND CAB CBB 1
+BOND NC C1C 1
+BOND NC C4C 1
+BOND C1C C2C 1
+BOND C2C C3C 1
+BOND C2C CMC 1
+BOND C3C C4C 1
+BOND C3C CAC 1
+BOND CAC CBC 1
+BOND ND C1D 1
+BOND ND C4D 1
+BOND C1D C2D 1
+BOND C2D C3D 1
+BOND C2D CMD 1
+BOND C3D C4D 1
+BOND C3D CAD 1
+BOND CAD CBD 1
+BOND CBD CGD 1
+BOND CGD O1D 2
+BOND CGD O2D 1
+END
-- 
cgit v1.2.3