Thursday, March 05, 2015

AMO.itp

;       
;       
;       This file was generated by PRODRG version AA100323.0717
;       PRODRG written/copyrighted by Daan van Aalten
;       and Alexander Schuettelkopf
;       
;       Questions/comments to dava@davapc1.bioch.dundee.ac.uk
;       
;       When using this software in a publication, cite:
;       A. W. Schuettelkopf and D. M. F. van Aalten (2004).
;       PRODRG - a tool for high-throughput crystallography
;       of protein-ligand complexes.
;       Acta Crystallogr. D60, 1355--1363.
;       
;       

[ moleculetype ]
; Name nrexcl
AMO      3

[ atoms ]
;   nr      type  resnr resid  atom  cgnr   charge     mass
     1       CH3     1  AMO     CBE     1   -0.011  15.0350   
     2       CH2     1  AMO     CBD     1    0.011  14.0270   
     3       CH2     1  AMO     CBC     2    0.000  14.0270   
     4       CH2     1  AMO     CBB     2    0.000  14.0270   
     5       CH2     1  AMO     CBA     2    0.001  14.0270   
     6       CH2     1  AMO     CAZ     2   -0.001  14.0270   
     7       CH2     1  AMO     CAY     3    0.000  14.0270   
     8       CH2     1  AMO     CAX     3    0.002  14.0270   
     9       CH2     1  AMO     CAW     3    0.000  14.0270   
    10       CH2     1  AMO     CAV     3    0.000  14.0270   
    11       CH2     1  AMO     CAU     3    0.000  14.0270   
    12       CH2     1  AMO     CAT     3   -0.001  14.0270   
    13       CH2     1  AMO     CAS     3   -0.001  14.0270   
    14       CH2     1  AMO     CAR     4    0.037  14.0270   
    15       CH2     1  AMO     CAQ     4    0.038  14.0270   
    16       CH2     1  AMO     CAP     4    0.038  14.0270   
    17       CH2     1  AMO     CAO     4    0.036  14.0270   
    18       CH2     1  AMO     CAN     4    0.038  14.0270   
    19         C     1  AMO     CAL     4    0.219  12.0110   
    20         O     1  AMO     OAM     4   -0.406  15.9994   
    21         C     1  AMO     CAJ     5   -0.002  12.0110   
    22       CR1     1  AMO     CAK     5   -0.002  12.0110   
    23        HC     1  AMO     HAK     5    0.006   1.0080   
    24         C     1  AMO     CAE     5   -0.002  12.0110   
    25     SDMSO     1  AMO     SAB     6    1.652  32.0600   
    26        OM     1  AMO     OAC     6   -0.569  15.9994   
    27        OM     1  AMO     OAD     6   -0.569  15.9994   
    28        OM     1  AMO     OAA     6   -0.569  15.9994   
    29       CR1     1  AMO     CAI     6   -0.015  12.0110   
    30        HC     1  AMO     HAI     6    0.001   1.0080   
    31       CR1     1  AMO     CAG     6   -0.016  12.0110   
    32        HC     1  AMO     HAG     6    0.001   1.0080   
    33         C     1  AMO     CAF     6    0.084  12.0110   
    34         N     1  AMO     NAH     7    0.032  14.0067   
    35         H     1  AMO     HAH     7   -0.027   1.0080   
    36         C     1  AMO     CBF     7    0.032  12.0110   
    37       CR1     1  AMO     CBJ     7   -0.037  12.0110   
    38        HC     1  AMO     HBQ     7    0.000   1.0080   
    39       CR1     1  AMO     CBK     8   -0.021  12.0110   
    40        HC     1  AMO     HBR     8    0.001   1.0080   
    41       CR1     1  AMO     CBG     8   -0.020  12.0110   
    42        HC     1  AMO     HBO     8    0.000   1.0080   
    43       CR1     1  AMO     CBH     8   -0.021  12.0110   
    44        HC     1  AMO     HBP     8    0.001   1.0080   
    45         C     1  AMO     CBI     8    0.060  12.0110   
    46         N     1  AMO     NBL     9    0.044  14.0067   
    47         H     1  AMO     HBZ     9   -0.020   1.0080   
    48         C     1  AMO     CBM     9    0.044  12.0110   
    49       CR1     1  AMO     CBO     9   -0.028  12.0110   
    50        HC     1  AMO     HBT     9    0.000   1.0080   
    51         C     1  AMO     CBP     9   -0.040  12.0110   
    52     SDMSO     1  AMO     SCA    10    1.652  32.0600   
    53        OM     1  AMO     OCC    10   -0.569  15.9994   
    54        OM     1  AMO     OCD    10   -0.569  15.9994   
    55        OM     1  AMO     OCB    10   -0.569  15.9994   
    56       CR1     1  AMO     CBN    10   -0.015  12.0110   
    57        HC     1  AMO     HBS    10    0.001   1.0080   
    58       CR1     1  AMO     CBR    10   -0.016  12.0110   
    59        HC     1  AMO     HBU    10    0.001   1.0080   
    60         C     1  AMO     CBQ    10    0.084  12.0110   
    61         N     1  AMO     NBS    11    0.032  14.0067   
    62         H     1  AMO     HB0    11   -0.027   1.0080   
    63         C     1  AMO     CBT    11    0.032  12.0110   
    64       CR1     1  AMO     CBU    11   -0.037  12.0110   
    65        HC     1  AMO     HBV    11    0.000   1.0080   
    66       CR1     1  AMO     CBV    12   -0.019  12.0110   
    67        HC     1  AMO     HBW    12    0.001   1.0080   
    68         C     1  AMO     CBW    12    0.064  12.0110   
    69        NT     1  AMO     NBZ    12    0.019  14.0067   
    70         H     1  AMO     HB2    12   -0.014   1.0080   
    71         H     1  AMO     HB1    12   -0.014   1.0080   
    72       CR1     1  AMO     CBY    12   -0.020  12.0110   
    73        HC     1  AMO     HBY    12    0.001   1.0080   
    74       CR1     1  AMO     CBX    12   -0.019  12.0110   
    75        HC     1  AMO     HBX    12    0.001   1.0080   

[ bonds ]
; ai  aj  fu    c0, c1, ...
   2   1   2    0.153   7150000.0    0.153   7150000.0 ;   CBD  CBE   
   2   3   2    0.153   7150000.0    0.153   7150000.0 ;   CBD  CBC   
   3   4   2    0.153   7150000.0    0.153   7150000.0 ;   CBC  CBB   
   4   5   2    0.153   7150000.0    0.153   7150000.0 ;   CBB  CBA   
   5   6   2    0.153   7150000.0    0.153   7150000.0 ;   CBA  CAZ   
   6   7   2    0.153   7150000.0    0.153   7150000.0 ;   CAZ  CAY   
   7   8   2    0.153   7150000.0    0.153   7150000.0 ;   CAY  CAX   
   8   9   2    0.153   7150000.0    0.153   7150000.0 ;   CAX  CAW   
   9  10   2    0.153   7150000.0    0.153   7150000.0 ;   CAW  CAV   
  10  11   2    0.153   7150000.0    0.153   7150000.0 ;   CAV  CAU   
  11  12   2    0.153   7150000.0    0.153   7150000.0 ;   CAU  CAT   
  12  13   2    0.153   7150000.0    0.153   7150000.0 ;   CAT  CAS   
  13  14   2    0.153   7150000.0    0.153   7150000.0 ;   CAS  CAR   
  14  15   2    0.153   7150000.0    0.153   7150000.0 ;   CAR  CAQ   
  15  16   2    0.153   7150000.0    0.153   7150000.0 ;   CAQ  CAP   
  16  17   2    0.153   7150000.0    0.153   7150000.0 ;   CAP  CAO   
  17  18   2    0.153   7150000.0    0.153   7150000.0 ;   CAO  CAN   
  19  18   2    0.153   7150000.0    0.153   7150000.0 ;   CAL  CAN   
  19  20   2    0.123  16600000.0    0.123  16600000.0 ;   CAL  OAM   
  21  19   2    0.139  10800000.0    0.139  10800000.0 ;   CAJ  CAL   
  21  22   2    0.139  10800000.0    0.139  10800000.0 ;   CAJ  CAK   
  21  29   2    0.139  10800000.0    0.139  10800000.0 ;   CAJ  CAI   
  22  23   2    0.109  12300000.0    0.109  12300000.0 ;   CAK  HAK   
  24  22   2    0.139  10800000.0    0.139  10800000.0 ;   CAE  CAK   
  24  25   2    0.175   2619184.0    0.175   2619184.0 ;   CAE  SAB   
  24  33   2    0.139  10800000.0    0.139  10800000.0 ;   CAE  CAF   
  25  26   2    0.153   8040000.0    0.153   8040000.0 ;   SAB  OAC   
  25  27   2    0.153   8040000.0    0.153   8040000.0 ;   SAB  OAD   
  25  28   2    0.153   8040000.0    0.153   8040000.0 ;   SAB  OAA   
  29  30   2    0.109  12300000.0    0.109  12300000.0 ;   CAI  HAI   
  29  31   2    0.139  10800000.0    0.139  10800000.0 ;   CAI  CAG   
  31  32   2    0.109  12300000.0    0.109  12300000.0 ;   CAG  HAG   
  33  31   2    0.139  10800000.0    0.139  10800000.0 ;   CAF  CAG   
  33  34   2    0.133  10600000.0    0.133  10600000.0 ;   CAF  NAH   
  34  35   2    0.100  18700000.0    0.100  18700000.0 ;   NAH  HAH   
  36  34   2    0.133  10600000.0    0.133  10600000.0 ;   CBF  NAH   
  36  37   2    0.139  10800000.0    0.139  10800000.0 ;   CBF  CBJ   
  36  41   2    0.139  10800000.0    0.139  10800000.0 ;   CBF  CBG   
  37  38   2    0.109  12300000.0    0.109  12300000.0 ;   CBJ  HBQ   
  37  39   2    0.139  10800000.0    0.139  10800000.0 ;   CBJ  CBK   
  39  40   2    0.109  12300000.0    0.109  12300000.0 ;   CBK  HBR   
  45  39   2    0.139  10800000.0    0.139  10800000.0 ;   CBI  CBK   
  41  42   2    0.109  12300000.0    0.109  12300000.0 ;   CBG  HBO   
  41  43   2    0.139  10800000.0    0.139  10800000.0 ;   CBG  CBH   
  43  44   2    0.109  12300000.0    0.109  12300000.0 ;   CBH  HBP   
  45  43   2    0.139  10800000.0    0.139  10800000.0 ;   CBI  CBH   
  45  46   2    0.133  10600000.0    0.133  10600000.0 ;   CBI  NBL   
  46  47   2    0.100  18700000.0    0.100  18700000.0 ;   NBL  HBZ   
  48  46   2    0.133  10600000.0    0.133  10600000.0 ;   CBM  NBL   
  48  49   2    0.139  10800000.0    0.139  10800000.0 ;   CBM  CBO   
  48  56   2    0.139  10800000.0    0.139  10800000.0 ;   CBM  CBN   
  49  50   2    0.109  12300000.0    0.109  12300000.0 ;   CBO  HBT   
  51  49   2    0.139  10800000.0    0.139  10800000.0 ;   CBP  CBO   
  51  52   2    0.175   2619184.0    0.175   2619184.0 ;   CBP  SCA   
  51  60   2    0.139  10800000.0    0.139  10800000.0 ;   CBP  CBQ   
  52  53   2    0.153   8040000.0    0.153   8040000.0 ;   SCA  OCC   
  52  54   2    0.153   8040000.0    0.153   8040000.0 ;   SCA  OCD   
  52  55   2    0.153   8040000.0    0.153   8040000.0 ;   SCA  OCB   
  56  57   2    0.109  12300000.0    0.109  12300000.0 ;   CBN  HBS   
  56  58   2    0.139  10800000.0    0.139  10800000.0 ;   CBN  CBR   
  58  59   2    0.109  12300000.0    0.109  12300000.0 ;   CBR  HBU   
  60  58   2    0.139  10800000.0    0.139  10800000.0 ;   CBQ  CBR   
  60  61   2    0.133  10600000.0    0.133  10600000.0 ;   CBQ  NBS   
  61  62   2    0.100  18700000.0    0.100  18700000.0 ;   NBS  HB0   
  63  61   2    0.133  10600000.0    0.133  10600000.0 ;   CBT  NBS   
  63  64   2    0.139  10800000.0    0.139  10800000.0 ;   CBT  CBU   
  63  74   2    0.139  10800000.0    0.139  10800000.0 ;   CBT  CBX   
  64  65   2    0.109  12300000.0    0.109  12300000.0 ;   CBU  HBV   
  64  66   2    0.139  10800000.0    0.139  10800000.0 ;   CBU  CBV   
  66  67   2    0.109  12300000.0    0.109  12300000.0 ;   CBV  HBW   
  68  66   2    0.139  10800000.0    0.139  10800000.0 ;   CBW  CBV   
  68  69   2    0.133  10600000.0    0.133  10600000.0 ;   CBW  NBZ   
  68  72   2    0.139  10800000.0    0.139  10800000.0 ;   CBW  CBY   
  69  70   2    0.100  18700000.0    0.100  18700000.0 ;   NBZ  HB2   
  69  71   2    0.100  18700000.0    0.100  18700000.0 ;   NBZ  HB1   
  72  73   2    0.109  12300000.0    0.109  12300000.0 ;   CBY  HBY   
  72  74   2    0.139  10800000.0    0.139  10800000.0 ;   CBY  CBX   
  74  75   2    0.109  12300000.0    0.109  12300000.0 ;   CBX  HBX   

[ pairs ]
; ai  aj  fu    c0, c1, ...
   1   4   1                                           ;   CBE  CBB   
   2   5   1                                           ;   CBD  CBA   
   3   6   1                                           ;   CBC  CAZ   
   4   7   1                                           ;   CBB  CAY   
   5   8   1                                           ;   CBA  CAX   
   6   9   1                                           ;   CAZ  CAW   
   7  10   1                                           ;   CAY  CAV   
   8  11   1                                           ;   CAX  CAU   
   9  12   1                                           ;   CAW  CAT   
  10  13   1                                           ;   CAV  CAS   
  11  14   1                                           ;   CAU  CAR   
  12  15   1                                           ;   CAT  CAQ   
  13  16   1                                           ;   CAS  CAP   
  14  17   1                                           ;   CAR  CAO   
  15  18   1                                           ;   CAQ  CAN   
  16  19   1                                           ;   CAP  CAL   
  17  20   1                                           ;   CAO  OAM   
  17  21   1                                           ;   CAO  CAJ   
  18  22   1                                           ;   CAN  CAK   
  18  29   1                                           ;   CAN  CAI   
  19  23   1                                           ;   CAL  HAK   
  19  24   1                                           ;   CAL  CAE   
  19  30   1                                           ;   CAL  HAI   
  19  31   1                                           ;   CAL  CAG   
  20  22   1                                           ;   OAM  CAK   
  20  29   1                                           ;   OAM  CAI   
  21  25   1                                           ;   CAJ  SAB   
  21  32   1                                           ;   CAJ  HAG   
  21  33   1                                           ;   CAJ  CAF   
  22  26   1                                           ;   CAK  OAC   
  22  27   1                                           ;   CAK  OAD   
  22  28   1                                           ;   CAK  OAA   
  22  30   1                                           ;   CAK  HAI   
  22  31   1                                           ;   CAK  CAG   
  22  34   1                                           ;   CAK  NAH   
  23  25   1                                           ;   HAK  SAB   
  23  29   1                                           ;   HAK  CAI   
  23  33   1                                           ;   HAK  CAF   
  24  29   1                                           ;   CAE  CAI   
  24  32   1                                           ;   CAE  HAG   
  24  35   1                                           ;   CAE  HAH   
  24  36   1                                           ;   CAE  CBF   
  25  31   1                                           ;   SAB  CAG   
  25  34   1                                           ;   SAB  NAH   
  26  33   1                                           ;   OAC  CAF   
  27  33   1                                           ;   OAD  CAF   
  28  33   1                                           ;   OAA  CAF   
  29  34   1                                           ;   CAI  NAH   
  30  32   1                                           ;   HAI  HAG   
  30  33   1                                           ;   HAI  CAF   
  31  35   1                                           ;   CAG  HAH   
  31  36   1                                           ;   CAG  CBF   
  32  34   1                                           ;   HAG  NAH   
  33  37   1                                           ;   CAF  CBJ   
  33  41   1                                           ;   CAF  CBG   
  34  38   1                                           ;   NAH  HBQ   
  34  39   1                                           ;   NAH  CBK   
  34  42   1                                           ;   NAH  HBO   
  34  43   1                                           ;   NAH  CBH   
  35  37   1                                           ;   HAH  CBJ   
  35  41   1                                           ;   HAH  CBG   
  36  40   1                                           ;   CBF  HBR   
  36  44   1                                           ;   CBF  HBP   
  36  45   1                                           ;   CBF  CBI   
  37  42   1                                           ;   CBJ  HBO   
  37  43   1                                           ;   CBJ  CBH   
  37  46   1                                           ;   CBJ  NBL   
  38  40   1                                           ;   HBQ  HBR   
  38  41   1                                           ;   HBQ  CBG   
  38  45   1                                           ;   HBQ  CBI   
  39  41   1                                           ;   CBK  CBG   
  39  44   1                                           ;   CBK  HBP   
  39  47   1                                           ;   CBK  HBZ   
  39  48   1                                           ;   CBK  CBM   
  40  43   1                                           ;   HBR  CBH   
  40  46   1                                           ;   HBR  NBL   
  41  46   1                                           ;   CBG  NBL   
  42  44   1                                           ;   HBO  HBP   
  42  45   1                                           ;   HBO  CBI   
  43  47   1                                           ;   CBH  HBZ   
  43  48   1                                           ;   CBH  CBM   
  44  46   1                                           ;   HBP  NBL   
  45  49   1                                           ;   CBI  CBO   
  45  56   1                                           ;   CBI  CBN   
  46  50   1                                           ;   NBL  HBT   
  46  51   1                                           ;   NBL  CBP   
  46  57   1                                           ;   NBL  HBS   
  46  58   1                                           ;   NBL  CBR   
  47  49   1                                           ;   HBZ  CBO   
  47  56   1                                           ;   HBZ  CBN   
  48  52   1                                           ;   CBM  SCA   
  48  59   1                                           ;   CBM  HBU   
  48  60   1                                           ;   CBM  CBQ   
  49  53   1                                           ;   CBO  OCC   
  49  54   1                                           ;   CBO  OCD   
  49  55   1                                           ;   CBO  OCB   
  49  57   1                                           ;   CBO  HBS   
  49  58   1                                           ;   CBO  CBR   
  49  61   1                                           ;   CBO  NBS   
  50  52   1                                           ;   HBT  SCA   
  50  56   1                                           ;   HBT  CBN   
  50  60   1                                           ;   HBT  CBQ   
  51  56   1                                           ;   CBP  CBN   
  51  59   1                                           ;   CBP  HBU   
  51  62   1                                           ;   CBP  HB0   
  51  63   1                                           ;   CBP  CBT   
  52  58   1                                           ;   SCA  CBR   
  52  61   1                                           ;   SCA  NBS   
  53  60   1                                           ;   OCC  CBQ   
  54  60   1                                           ;   OCD  CBQ   
  55  60   1                                           ;   OCB  CBQ   
  56  61   1                                           ;   CBN  NBS   
  57  59   1                                           ;   HBS  HBU   
  57  60   1                                           ;   HBS  CBQ   
  58  62   1                                           ;   CBR  HB0   
  58  63   1                                           ;   CBR  CBT   
  59  61   1                                           ;   HBU  NBS   
  60  64   1                                           ;   CBQ  CBU   
  60  74   1                                           ;   CBQ  CBX   
  61  65   1                                           ;   NBS  HBV   
  61  66   1                                           ;   NBS  CBV   
  61  72   1                                           ;   NBS  CBY   
  61  75   1                                           ;   NBS  HBX   
  62  64   1                                           ;   HB0  CBU   
  62  74   1                                           ;   HB0  CBX   
  63  67   1                                           ;   CBT  HBW   
  63  68   1                                           ;   CBT  CBW   
  63  73   1                                           ;   CBT  HBY   
  64  69   1                                           ;   CBU  NBZ   
  64  72   1                                           ;   CBU  CBY   
  64  75   1                                           ;   CBU  HBX   
  65  67   1                                           ;   HBV  HBW   
  65  68   1                                           ;   HBV  CBW   
  65  74   1                                           ;   HBV  CBX   
  66  70   1                                           ;   CBV  HB2   
  66  71   1                                           ;   CBV  HB1   
  66  73   1                                           ;   CBV  HBY   
  66  74   1                                           ;   CBV  CBX   
  67  69   1                                           ;   HBW  NBZ   
  67  72   1                                           ;   HBW  CBY   
  68  75   1                                           ;   CBW  HBX   
  69  73   1                                           ;   NBZ  HBY   
  69  74   1                                           ;   NBZ  CBX   
  70  72   1                                           ;   HB2  CBY   
  71  72   1                                           ;   HB1  CBY   
  73  75   1                                           ;   HBY  HBX   

[ angles ]
; ai  aj  ak  fu    c0, c1, ...
   1   2   3   2    109.5       520.0    109.5       520.0 ;   CBE  CBD  CBC   
   2   3   4   2    109.5       520.0    109.5       520.0 ;   CBD  CBC  CBB   
   3   4   5   2    109.5       520.0    109.5       520.0 ;   CBC  CBB  CBA   
   4   5   6   2    109.5       520.0    109.5       520.0 ;   CBB  CBA  CAZ   
   5   6   7   2    109.5       520.0    109.5       520.0 ;   CBA  CAZ  CAY   
   6   7   8   2    109.5       520.0    109.5       520.0 ;   CAZ  CAY  CAX   
   7   8   9   2    109.5       520.0    109.5       520.0 ;   CAY  CAX  CAW   
   8   9  10   2    109.5       520.0    109.5       520.0 ;   CAX  CAW  CAV   
   9  10  11   2    109.5       520.0    109.5       520.0 ;   CAW  CAV  CAU   
  10  11  12   2    109.5       520.0    109.5       520.0 ;   CAV  CAU  CAT   
  11  12  13   2    109.5       520.0    109.5       520.0 ;   CAU  CAT  CAS   
  12  13  14   2    109.5       520.0    109.5       520.0 ;   CAT  CAS  CAR   
  13  14  15   2    109.5       520.0    109.5       520.0 ;   CAS  CAR  CAQ   
  14  15  16   2    109.5       520.0    109.5       520.0 ;   CAR  CAQ  CAP   
  15  16  17   2    109.5       520.0    109.5       520.0 ;   CAQ  CAP  CAO   
  16  17  18   2    109.5       520.0    109.5       520.0 ;   CAP  CAO  CAN   
  17  18  19   2    109.5       520.0    109.5       520.0 ;   CAO  CAN  CAL   
  18  19  20   2    121.0       685.0    121.0       685.0 ;   CAN  CAL  OAM   
  18  19  21   2    115.0       610.0    115.0       610.0 ;   CAN  CAL  CAJ   
  20  19  21   2    121.0       685.0    121.0       685.0 ;   OAM  CAL  CAJ   
  19  21  22   2    120.0       560.0    120.0       560.0 ;   CAL  CAJ  CAK   
  19  21  29   2    120.0       560.0    120.0       560.0 ;   CAL  CAJ  CAI   
  22  21  29   2    120.0       560.0    120.0       560.0 ;   CAK  CAJ  CAI   
  21  22  23   2    120.0       505.0    120.0       505.0 ;   CAJ  CAK  HAK   
  21  22  24   2    120.0       505.0    120.0       505.0 ;   CAJ  CAK  CAE   
  23  22  24   2    120.0       505.0    120.0       505.0 ;   HAK  CAK  CAE   
  22  24  25   2    120.0       560.0    120.0       560.0 ;   CAK  CAE  SAB   
  22  24  33   2    120.0       560.0    120.0       560.0 ;   CAK  CAE  CAF   
  25  24  33   2    120.0       560.0    120.0       560.0 ;   SAB  CAE  CAF   
  24  25  26   2    109.5       518.0    109.5       518.0 ;   CAE  SAB  OAC   
  24  25  27   2    109.5       518.0    109.5       518.0 ;   CAE  SAB  OAD   
  24  25  28   2    109.5       518.0    109.5       518.0 ;   CAE  SAB  OAA   
  26  25  27   2    109.5       518.0    109.5       518.0 ;   OAC  SAB  OAD   
  26  25  28   2    109.5       518.0    109.5       518.0 ;   OAC  SAB  OAA   
  27  25  28   2    109.5       518.0    109.5       518.0 ;   OAD  SAB  OAA   
  21  29  30   2    120.0       505.0    120.0       505.0 ;   CAJ  CAI  HAI   
  21  29  31   2    120.0       505.0    120.0       505.0 ;   CAJ  CAI  CAG   
  30  29  31   2    120.0       505.0    120.0       505.0 ;   HAI  CAI  CAG   
  29  31  32   2    120.0       505.0    120.0       505.0 ;   CAI  CAG  HAG   
  29  31  33   2    120.0       505.0    120.0       505.0 ;   CAI  CAG  CAF   
  32  31  33   2    120.0       505.0    120.0       505.0 ;   HAG  CAG  CAF   
  24  33  31   2    120.0       560.0    120.0       560.0 ;   CAE  CAF  CAG   
  24  33  34   2    115.0       610.0    115.0       610.0 ;   CAE  CAF  NAH   
  31  33  34   2    120.0       560.0    120.0       560.0 ;   CAG  CAF  NAH   
  33  34  35   2    123.0       415.0    123.0       415.0 ;   CAF  NAH  HAH   
  33  34  36   2    117.0       635.0    117.0       635.0 ;   CAF  NAH  CBF   
  35  34  36   2    123.0       415.0    123.0       415.0 ;   HAH  NAH  CBF   
  34  36  37   2    120.0       560.0    120.0       560.0 ;   NAH  CBF  CBJ   
  34  36  41   2    120.0       560.0    120.0       560.0 ;   NAH  CBF  CBG   
  37  36  41   2    120.0       560.0    120.0       560.0 ;   CBJ  CBF  CBG   
  36  37  38   2    120.0       505.0    120.0       505.0 ;   CBF  CBJ  HBQ   
  36  37  39   2    120.0       505.0    120.0       505.0 ;   CBF  CBJ  CBK   
  38  37  39   2    120.0       505.0    120.0       505.0 ;   HBQ  CBJ  CBK   
  37  39  40   2    120.0       505.0    120.0       505.0 ;   CBJ  CBK  HBR   
  37  39  45   2    120.0       505.0    120.0       505.0 ;   CBJ  CBK  CBI   
  40  39  45   2    120.0       505.0    120.0       505.0 ;   HBR  CBK  CBI   
  36  41  42   2    120.0       505.0    120.0       505.0 ;   CBF  CBG  HBO   
  36  41  43   2    120.0       505.0    120.0       505.0 ;   CBF  CBG  CBH   
  42  41  43   2    120.0       505.0    120.0       505.0 ;   HBO  CBG  CBH   
  41  43  44   2    120.0       505.0    120.0       505.0 ;   CBG  CBH  HBP   
  41  43  45   2    120.0       505.0    120.0       505.0 ;   CBG  CBH  CBI   
  44  43  45   2    120.0       505.0    120.0       505.0 ;   HBP  CBH  CBI   
  39  45  43   2    120.0       560.0    120.0       560.0 ;   CBK  CBI  CBH   
  39  45  46   2    120.0       560.0    120.0       560.0 ;   CBK  CBI  NBL   
  43  45  46   2    120.0       560.0    120.0       560.0 ;   CBH  CBI  NBL   
  45  46  47   2    123.0       415.0    123.0       415.0 ;   CBI  NBL  HBZ   
  45  46  48   2    117.0       635.0    117.0       635.0 ;   CBI  NBL  CBM   
  47  46  48   2    123.0       415.0    123.0       415.0 ;   HBZ  NBL  CBM   
  46  48  49   2    120.0       560.0    120.0       560.0 ;   NBL  CBM  CBO   
  46  48  56   2    120.0       560.0    120.0       560.0 ;   NBL  CBM  CBN   
  49  48  56   2    120.0       560.0    120.0       560.0 ;   CBO  CBM  CBN   
  48  49  50   2    120.0       505.0    120.0       505.0 ;   CBM  CBO  HBT   
  48  49  51   2    120.0       505.0    120.0       505.0 ;   CBM  CBO  CBP   
  50  49  51   2    120.0       505.0    120.0       505.0 ;   HBT  CBO  CBP   
  49  51  52   2    120.0       560.0    120.0       560.0 ;   CBO  CBP  SCA   
  49  51  60   2    120.0       560.0    120.0       560.0 ;   CBO  CBP  CBQ   
  52  51  60   2    120.0       560.0    120.0       560.0 ;   SCA  CBP  CBQ   
  51  52  53   2    109.5       518.0    109.5       518.0 ;   CBP  SCA  OCC   
  51  52  54   2    109.5       518.0    109.5       518.0 ;   CBP  SCA  OCD   
  51  52  55   2    109.5       518.0    109.5       518.0 ;   CBP  SCA  OCB   
  53  52  54   2    109.5       518.0    109.5       518.0 ;   OCC  SCA  OCD   
  53  52  55   2    109.5       518.0    109.5       518.0 ;   OCC  SCA  OCB   
  54  52  55   2    109.5       518.0    109.5       518.0 ;   OCD  SCA  OCB   
  48  56  57   2    120.0       505.0    120.0       505.0 ;   CBM  CBN  HBS   
  48  56  58   2    120.0       505.0    120.0       505.0 ;   CBM  CBN  CBR   
  57  56  58   2    120.0       505.0    120.0       505.0 ;   HBS  CBN  CBR   
  56  58  59   2    120.0       505.0    120.0       505.0 ;   CBN  CBR  HBU   
  56  58  60   2    120.0       505.0    120.0       505.0 ;   CBN  CBR  CBQ   
  59  58  60   2    120.0       505.0    120.0       505.0 ;   HBU  CBR  CBQ   
  51  60  58   2    120.0       560.0    120.0       560.0 ;   CBP  CBQ  CBR   
  51  60  61   2    115.0       610.0    115.0       610.0 ;   CBP  CBQ  NBS   
  58  60  61   2    120.0       560.0    120.0       560.0 ;   CBR  CBQ  NBS   
  60  61  62   2    123.0       415.0    123.0       415.0 ;   CBQ  NBS  HB0   
  60  61  63   2    117.0       635.0    117.0       635.0 ;   CBQ  NBS  CBT   
  62  61  63   2    123.0       415.0    123.0       415.0 ;   HB0  NBS  CBT   
  61  63  64   2    120.0       560.0    120.0       560.0 ;   NBS  CBT  CBU   
  61  63  74   2    120.0       560.0    120.0       560.0 ;   NBS  CBT  CBX   
  64  63  74   2    120.0       560.0    120.0       560.0 ;   CBU  CBT  CBX   
  63  64  65   2    120.0       505.0    120.0       505.0 ;   CBT  CBU  HBV   
  63  64  66   2    120.0       505.0    120.0       505.0 ;   CBT  CBU  CBV   
  65  64  66   2    120.0       505.0    120.0       505.0 ;   HBV  CBU  CBV   
  64  66  67   2    120.0       505.0    120.0       505.0 ;   CBU  CBV  HBW   
  64  66  68   2    120.0       505.0    120.0       505.0 ;   CBU  CBV  CBW   
  67  66  68   2    120.0       505.0    120.0       505.0 ;   HBW  CBV  CBW   
  66  68  69   2    120.0       560.0    120.0       560.0 ;   CBV  CBW  NBZ   
  66  68  72   2    120.0       560.0    120.0       560.0 ;   CBV  CBW  CBY   
  69  68  72   2    120.0       560.0    120.0       560.0 ;   NBZ  CBW  CBY   
  68  69  70   2    120.0       390.0    120.0       390.0 ;   CBW  NBZ  HB2   
  68  69  71   2    120.0       390.0    120.0       390.0 ;   CBW  NBZ  HB1   
  70  69  71   2    120.0       445.0    120.0       445.0 ;   HB2  NBZ  HB1   
  68  72  73   2    120.0       505.0    120.0       505.0 ;   CBW  CBY  HBY   
  68  72  74   2    120.0       505.0    120.0       505.0 ;   CBW  CBY  CBX   
  73  72  74   2    120.0       505.0    120.0       505.0 ;   HBY  CBY  CBX   
  63  74  72   2    120.0       505.0    120.0       505.0 ;   CBT  CBX  CBY   
  63  74  75   2    120.0       505.0    120.0       505.0 ;   CBT  CBX  HBX   
  72  74  75   2    120.0       505.0    120.0       505.0 ;   CBY  CBX  HBX   

[ dihedrals ]
; ai  aj  ak  al  fu    c0, c1, m, ...
  19  18  20  21   2      0.0  167.4        0.0  167.4   ; imp   CAL  CAN  OAM  CAJ   
  21  19  29  22   2      0.0  167.4        0.0  167.4   ; imp   CAJ  CAL  CAI  CAK   
  22  21  24  23   2      0.0  167.4        0.0  167.4   ; imp   CAK  CAJ  CAE  HAK   
  24  22  25  33   2      0.0  167.4        0.0  167.4   ; imp   CAE  CAK  SAB  CAF   
  25  24  27  26   2     35.3  334.8       35.3  334.8   ; imp   SAB  CAE  OAD  OAC   
  29  21  31  30   2      0.0  167.4        0.0  167.4   ; imp   CAI  CAJ  CAG  HAI   
  31  29  33  32   2      0.0  167.4        0.0  167.4   ; imp   CAG  CAI  CAF  HAG   
  33  34  31  24   2      0.0  167.4        0.0  167.4   ; imp   CAF  NAH  CAG  CAE   
  34  33  35  36   2      0.0  167.4        0.0  167.4   ; imp   NAH  CAF  HAH  CBF   
  36  34  41  37   2      0.0  167.4        0.0  167.4   ; imp   CBF  NAH  CBG  CBJ   
  37  36  39  38   2      0.0  167.4        0.0  167.4   ; imp   CBJ  CBF  CBK  HBQ   
  39  37  45  40   2      0.0  167.4        0.0  167.4   ; imp   CBK  CBJ  CBI  HBR   
  41  36  43  42   2      0.0  167.4        0.0  167.4   ; imp   CBG  CBF  CBH  HBO   
  43  41  45  44   2      0.0  167.4        0.0  167.4   ; imp   CBH  CBG  CBI  HBP   
  45  46  43  39   2      0.0  167.4        0.0  167.4   ; imp   CBI  NBL  CBH  CBK   
  46  45  47  48   2      0.0  167.4        0.0  167.4   ; imp   NBL  CBI  HBZ  CBM   
  48  46  56  49   2      0.0  167.4        0.0  167.4   ; imp   CBM  NBL  CBN  CBO   
  49  48  51  50   2      0.0  167.4        0.0  167.4   ; imp   CBO  CBM  CBP  HBT   
  51  49  52  60   2      0.0  167.4        0.0  167.4   ; imp   CBP  CBO  SCA  CBQ   
  52  51  54  53   2     35.3  334.8       35.3  334.8   ; imp   SCA  CBP  OCD  OCC   
  56  48  58  57   2      0.0  167.4        0.0  167.4   ; imp   CBN  CBM  CBR  HBS   
  58  56  60  59   2      0.0  167.4        0.0  167.4   ; imp   CBR  CBN  CBQ  HBU   
  60  61  58  51   2      0.0  167.4        0.0  167.4   ; imp   CBQ  NBS  CBR  CBP   
  61  60  62  63   2      0.0  167.4        0.0  167.4   ; imp   NBS  CBQ  HB0  CBT   
  63  61  74  64   2      0.0  167.4        0.0  167.4   ; imp   CBT  NBS  CBX  CBU   
  64  63  66  65   2      0.0  167.4        0.0  167.4   ; imp   CBU  CBT  CBV  HBV   
  66  64  68  67   2      0.0  167.4        0.0  167.4   ; imp   CBV  CBU  CBW  HBW   
  68  72  69  66   2      0.0  167.4        0.0  167.4   ; imp   CBW  CBY  NBZ  CBV   
  69  68  71  70   2      0.0  167.4        0.0  167.4   ; imp   NBZ  CBW  HB1  HB2   
  72  68  74  73   2      0.0  167.4        0.0  167.4   ; imp   CBY  CBW  CBX  HBY   
  74  63  72  75   2      0.0  167.4        0.0  167.4   ; imp   CBX  CBT  CBY  HBX   
  63  64  66  68   2      0.0  209.3        0.0  209.3   ; imp   CBT  CBU  CBV  CBW   
  64  66  68  72   2      0.0  209.3        0.0  209.3   ; imp   CBU  CBV  CBW  CBY   
  66  68  72  74   2      0.0  209.3        0.0  209.3   ; imp   CBV  CBW  CBY  CBX   
  68  72  74  63   2      0.0  209.3        0.0  209.3   ; imp   CBW  CBY  CBX  CBT   
  72  74  63  64   2      0.0  209.3        0.0  209.3   ; imp   CBY  CBX  CBT  CBU   
  74  63  64  66   2      0.0  209.3        0.0  209.3   ; imp   CBX  CBT  CBU  CBV   
  48  49  51  60   2      0.0  209.3        0.0  209.3   ; imp   CBM  CBO  CBP  CBQ   
  49  51  60  58   2      0.0  209.3        0.0  209.3   ; imp   CBO  CBP  CBQ  CBR   
  51  60  58  56   2      0.0  209.3        0.0  209.3   ; imp   CBP  CBQ  CBR  CBN   
  60  58  56  48   2      0.0  209.3        0.0  209.3   ; imp   CBQ  CBR  CBN  CBM   
  58  56  48  49   2      0.0  209.3        0.0  209.3   ; imp   CBR  CBN  CBM  CBO   
  56  48  49  51   2      0.0  209.3        0.0  209.3   ; imp   CBN  CBM  CBO  CBP   
  36  37  39  45   2      0.0  209.3        0.0  209.3   ; imp   CBF  CBJ  CBK  CBI   
  37  39  45  43   2      0.0  209.3        0.0  209.3   ; imp   CBJ  CBK  CBI  CBH   
  39  45  43  41   2      0.0  209.3        0.0  209.3   ; imp   CBK  CBI  CBH  CBG   
  45  43  41  36   2      0.0  209.3        0.0  209.3   ; imp   CBI  CBH  CBG  CBF   
  43  41  36  37   2      0.0  209.3        0.0  209.3   ; imp   CBH  CBG  CBF  CBJ   
  41  36  37  39   2      0.0  209.3        0.0  209.3   ; imp   CBG  CBF  CBJ  CBK   
  21  22  24  33   2      0.0  209.3        0.0  209.3   ; imp   CAJ  CAK  CAE  CAF   
  22  24  33  31   2      0.0  209.3        0.0  209.3   ; imp   CAK  CAE  CAF  CAG   
  24  33  31  29   2      0.0  209.3        0.0  209.3   ; imp   CAE  CAF  CAG  CAI   
  33  31  29  21   2      0.0  209.3        0.0  209.3   ; imp   CAF  CAG  CAI  CAJ   
  31  29  21  22   2      0.0  209.3        0.0  209.3   ; imp   CAG  CAI  CAJ  CAK   
  29  21  22  24   2      0.0  209.3        0.0  209.3   ; imp   CAI  CAJ  CAK  CAE   
   4   3   2   1   1      0.0    5.9 3      0.0    5.9 3 ; dih   CBB  CBC  CBD  CBE   
   5   4   3   2   1      0.0    5.9 3      0.0    5.9 3 ; dih   CBA  CBB  CBC  CBD   
   6   5   4   3   1      0.0    5.9 3      0.0    5.9 3 ; dih   CAZ  CBA  CBB  CBC   
   7   6   5   4   1      0.0    5.9 3      0.0    5.9 3 ; dih   CAY  CAZ  CBA  CBB   
   8   7   6   5   1      0.0    5.9 3      0.0    5.9 3 ; dih   CAX  CAY  CAZ  CBA   
   9   8   7   6   1      0.0    5.9 3      0.0    5.9 3 ; dih   CAW  CAX  CAY  CAZ   
  10   9   8   7   1      0.0    5.9 3      0.0    5.9 3 ; dih   CAV  CAW  CAX  CAY   
  11  10   9   8   1      0.0    5.9 3      0.0    5.9 3 ; dih   CAU  CAV  CAW  CAX   
  12  11  10   9   1      0.0    5.9 3      0.0    5.9 3 ; dih   CAT  CAU  CAV  CAW   
  13  12  11  10   1      0.0    5.9 3      0.0    5.9 3 ; dih   CAS  CAT  CAU  CAV   
  14  13  12  11   1      0.0    5.9 3      0.0    5.9 3 ; dih   CAR  CAS  CAT  CAU   
  15  14  13  12   1      0.0    5.9 3      0.0    5.9 3 ; dih   CAQ  CAR  CAS  CAT   
  16  15  14  13   1      0.0    5.9 3      0.0    5.9 3 ; dih   CAP  CAQ  CAR  CAS   
  17  16  15  14   1      0.0    5.9 3      0.0    5.9 3 ; dih   CAO  CAP  CAQ  CAR   
  18  17  16  15   1      0.0    5.9 3      0.0    5.9 3 ; dih   CAN  CAO  CAP  CAQ   
  19  18  17  16   1      0.0    5.9 3      0.0    5.9 3 ; dih   CAL  CAN  CAO  CAP   
  17  18  19  21   1      0.0    1.0 6      0.0    1.0 6 ; dih   CAO  CAN  CAL  CAJ   
  29  21  19  18   1    180.0    5.9 2    180.0    5.9 2 ; dih   CAI  CAJ  CAL  CAN   
  22  24  25  28   1      0.0    4.2 3      0.0    4.2 3 ; dih   CAK  CAE  SAB  OAA   
  24  33  34  36   1    180.0   33.5 2    180.0   33.5 2 ; dih   CAE  CAF  NAH  CBF   
  41  36  34  33   1    180.0   33.5 2    180.0   33.5 2 ; dih   CBG  CBF  NAH  CAF   
  39  45  46  48   1    180.0   33.5 2    180.0   33.5 2 ; dih   CBK  CBI  NBL  CBM   
  56  48  46  45   1    180.0   33.5 2    180.0   33.5 2 ; dih   CBN  CBM  NBL  CBI   
  49  51  52  55   1      0.0    4.2 3      0.0    4.2 3 ; dih   CBO  CBP  SCA  OCB   
  51  60  61  63   1    180.0   33.5 2    180.0   33.5 2 ; dih   CBP  CBQ  NBS  CBT   
  74  63  61  60   1    180.0   33.5 2    180.0   33.5 2 ; dih   CBX  CBT  NBS  CBQ   
  66  68  69  71   1    180.0   33.5 2    180.0   33.5 2 ; dih   CBV  CBW  NBZ  HB1   


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