      BLOCK DATA                                                            001
                                                                            002
      INCLUDE 'anglen.inc'                                                  003
                                                                            004
CHECK v.2.2-->                                                              005
C---- Definitions of planar groups, given by residue name and the           006
C     atoms defining the group                                              007
      DATA ANAME  / 'ARG', 'NE ', 'CZ ', 'NH1', 'NH2', '   ',               008
     &                     '   ', '   ', '   ', '   ', '   ',               009
     &              'ASN', 'CB ', 'CG ', 'OD1', 'ND2', '   ',               010
     &                     '   ', '   ', '   ', '   ', '   ',               011
     &              'ASP', 'CB ', 'CG ', 'OD1', 'OD2', '   ',               012
     &                     '   ', '   ', '   ', '   ', '   ',               013
     &              'GLN', 'CG ', 'CD ', 'OE1', 'NE2', '   ',               014
     &                     '   ', '   ', '   ', '   ', '   ',               015
     &              'GLU', 'CG ', 'CD ', 'OE1', 'OE2', '   ',               016
     &                     '   ', '   ', '   ', '   ', '   ',               017
     &              'HIS', 'CB ', 'CG ', 'ND1', 'CD2', 'CE1',               018
     &                     'NE2', '   ', '   ', '   ', '   ',               019
     &              'PHE', 'CB ', 'CG ', 'CD1', 'CD2', 'CE1',               020
     &                     'CE2', 'CZ ', '   ', '   ', '   ',               021
C     -              'PRO', 'N  ', 'CA ', 'CB ', 'CG ', 'CD ',              022
C     -                     '   ', '   ', '   ', '   ', '   ',              023
     &              'TRP', 'CB ', 'CG ', 'CD1', 'NE1', 'CE2',               024
     &                     'CZ2', 'CH2', 'CZ3', 'CE3', 'CD2',               025
     &              'TYR', 'CB ', 'CG ', 'CD1', 'CD2', 'CE1',               026
     &                     'CE2', 'CZ ', 'OH ', '   ', '   ' /              027
CHECK v.2.2<--                                                              028
                                                                            029
C---- Definitions of the 20 different types of main-chain bond-lengths      030
C     and the 11 different types of main-chain bond angles to               031
C     be calculated. Each triplet represents a bond angle unless the        032
C     3rd position is blank, in which case it is a bond length              033
      DATA BONDAT /                                                         034
     &              'CA ', 'C  ', 'N  ', 'CA ', 'C  ', 'N  ',               035
     &              'CA ', 'C  ', 'N  ',                                    036
     &              'O  ', 'C  ', 'N  ', 'O  ', 'C  ', 'N  ',               037
     &              'C  ', 'N  ', '   ', 'C  ', 'N  ', '   ',               038
     &              'C  ', 'O  ', '   ',                                    039
     &              'CA ', 'C  ', '   ', 'CA ', 'C  ', '   ',               040
     &              'CA ', 'CB ', '   ', 'CA ', 'CB ', '   ',               041
     &              'CA ', 'CB ', '   ',                                    042
     &              'N  ', 'CA ', '   ', 'N  ', 'CA ', '   ',               043
     &              'N  ', 'CA ', '   ',                                    044
     &              'C  ', 'N  ', 'CA ', 'C  ', 'N  ', 'CA ',               045
     &              'C  ', 'N  ', 'CA ',                                    046
     &              'CA ', 'C  ', 'O  ', 'CA ', 'C  ', 'O  ',               047
     &              'CB ', 'CA ', 'C  ', 'CB ', 'CA ', 'C  ',               048
     &              'CB ', 'CA ', 'C  ',                                    049
     &              'N  ', 'CA ', 'C  ', 'N  ', 'CA ', 'C  ',               050
     &              'N  ', 'CA ', 'C  ',                                    051
     &              'N  ', 'CA ', 'CB ', 'N  ', 'CA ', 'CB ',               052
     &              'N  ', 'CA ', 'CB ', 'N  ', 'CA ', 'CB ' /              053
                                                                            054
C---- Engh & Huber names corresponding to each of the triplet in the        055
C     BONDAT array above                                                    056
      DATA ENGNAM  /                                                        057
     &              'CH1E-C-NH1   ', 'CH2G*-C-NH1  ', 'CH1E-C-N     ',      058
     &              'O-C-NH1      ', 'O-C-N        ',                       059
     &              'C-NH1        ', 'C-N          ',                       060
     &              'C-O          ',                                        061
     &              'CH1E-C       ', 'CH2G*-C      ',                       062
     &              'CH1E-CH3E    ', 'CH1E-CH1E    ', 'CH1E-CH2E    ',      063
     &              'NH1-CH1E     ', 'NH1-CH2G*    ', 'N-CH1E       ',      064
     &              'C-NH1-CH1E   ', 'C-NH1-CH2G*  ', 'C-N-CH1E     ',      065
     &              'CH1E-C-O     ', 'CH2G*-C-O    ',                       066
     &              'CH3E-CH1E-C  ', 'CH1E-CH1E-C  ', 'CH2E-CH1E-C  ',      067
     &              'NH1-CH1E-C   ', 'NH1-CH2G*-C  ', 'N-CH1E-C     ',      068
     &              'NH1-CH1E-CH3E', 'NH1-CH1E-CH1E', 'N-CH1E-CH2E  ',      069
     &              'NH1-CH1E-CH2E'                                         070
     &            /                                                         071
                                                                            072
C---- Mean values for each of the 31 bond lengths and angles defined        073
C     above.                                                                074
      DATA ENGMEA /                                                         075
     &              116.2, 116.4, 116.9,                                    076
     &              123.0, 122.0,                                           077
     &              1.329, 1.341,                                           078
     &              1.231,                                                  079
     &              1.525, 1.516,                                           080
     &              1.521, 1.540, 1.530,                                    081
     &              1.458, 1.451, 1.466,                                    082
     &              121.7, 120.6, 122.6,                                    083
     &              120.8, 120.8,                                           084
     &              110.5, 109.1, 110.1,                                    085
     &              111.2, 112.5, 111.8,                                    086
     &              110.4, 111.5, 103.0, 110.5                              087
     &            /                                                         088
                                                                            089
C---- Standard deviations of the ENGMEA values above.                       090
      DATA ENGSTD /                                                         091
     &              2.0, 2.1, 1.5,                                          092
     &              1.6, 1.4,                                               093
     &              0.014, 0.016,                                           094
     &              0.020,                                                  095
     &              0.021, 0.018,                                           096
     &              0.033, 0.027, 0.020,                                    097
     &              0.019, 0.016, 0.015,                                    098
     &              1.8, 1.7, 5.0,                                          099
     &              1.7, 2.1,                                               100
     &              1.5, 2.2, 1.9,                                          101
     &              2.8, 2.9, 2.5,                                          102
     &              1.5, 1.7, 1.1, 1.7                                      103
     &            /                                                         104
                                                                            105
C---- Exception categories for each of the above set of triplets.           106
C     The exceptions themselves (numbered 1-10) are defined in the          107
C     EXTYPE table below.                                                   108
      DATA EXCEPT /                                                         109
     &              8, 4, 2,                                                110
     &              3, 2,                                                   111
     &              3, 2,                                                   112
     &              1,                                                      113
     &              5, 4,                                                   114
     &              6, 7, 9,                                                115
     &              8, 4, 2,                                                116
     &              8, 4, 2,                                                117
     &              5, 4,                                                   118
     &              6, 7, 9,                                                119
     &              8, 4, 2,                                                120
     &              6, 7, 2,10 /                                            121
                                                                            122
C---- The 10 exception definitions, showing which residues are              123
C     included/excluded when computing a particular bond length/angle.      124
C     The EXCEPT table above defines which of these categories applies      125
C     to each of the 31 main-chain bond length/angle types.                 126
      DATA EXTYPE / 'ALL', '   ', '   ', '   ', '   ', '   ',               127
     &              '   ', 'PRO', '   ', '   ', '   ', '   ',               128
     &              'NOT', 'PRO', '   ', '   ', '   ', '   ',               129
     &              '   ', 'GLY', '   ', '   ', '   ', '   ',               130
     &              'NOT', 'GLY', '   ', '   ', '   ', '   ',               131
     &              '   ', 'ALA', '   ', '   ', '   ', '   ',               132
     &              '   ', 'ILE', 'THR', 'VAL', '   ', '   ',               133
     &              'NOT', 'GLY', 'PRO', '   ', '   ', '   ',               134
     &              'NOT', 'ILE', 'THR', 'VAL', 'ALA', '   ',               135
     &              'NOT', 'ILE', 'THR', 'VAL', 'ALA', 'PRO' /              136
                                                                            137
C---- Descriptions corresponding to each of the exception categories        138
C     defined in the EXTYPE table above.                                    139
      DATA EXDESC / '                ',                                     140
     &              '(Pro)           ',                                     141
     &              '(except Pro)    ',                                     142
     &              '(Gly)           ',                                     143
     &              '(except Gly)    ',                                     144
     &              '(Ala)           ',                                     145
     &              '(Ile,Thr,Val)   ',                                     146
     &              '(except Gly,Pro)',                                     147
     &              '(the rest)      ',                                     148
     &              '(the rest)      ' /                                    149
                                                                            150
C---- Definitions of the main-chain atoms.                                  151
      DATA  MATOM / 'C  ', 'N  ', 'O  ', 'CA ', 'CB ' /                     152
                                                                            153
C---- Definitions of the 20 amino-acid 3-letter codes, with space for       154
C     any unusual ones encountered in the structure.                        155
      DATA RTYPE  / 'ALA', 'ARG', 'ASN', 'ASP', 'CYS', 'GLN', 'GLU',        156
     &              'GLY', 'HIS', 'ILE', 'LEU', 'LYS', 'MET', 'PHE',        157
     &              'PRO', 'SER', 'THR', 'TRP', 'TYR', 'VAL', 80*'   ' /    158
      END                                                                   159
