
forcefield              CHARMM22

vdwtype                 LENNARD-JONES
radiusrule              ARITHMETIC
radiustype              R-MIN
radiussize              RADIUS
epsilonrule             GEOMETRIC
vdw-14-scale            1.0
chg-14-scale            1.0
electric                332.0716
dielectric              1.0

angle      1     10      1   50.00  118.00
angle      1     10     10   50.00  120.50
angle      1     10     44   50.00  120.00
angle      3     10     34   50.00  121.70
angle     10     10     44   70.00  121.50
angle     13     10     24   80.00  116.50
angle     13     10     27   20.00  112.50
angle     13     10     34   80.00  121.00
angle     14     10     24   80.00  116.50
angle     14     10     27   20.00  112.50
angle     14     10     34   80.00  121.00
angle     15     10     24   80.00  116.50
angle     15     10     27   20.00  112.50
angle     15     10     34   80.00  121.00
angle     16     10     24   80.00  116.50
angle     16     10     27   20.00  112.50
angle     16     10     34   80.00  118.00
angle     24     10     34   80.00  122.50
angle     27     10     34   80.00  122.50
angle     33     10     33   52.00  120.00
angle      1     11     11   29.00  120.00
angle      1     11     21   32.00  125.00
angle      1     11     22   41.00  122.00
angle      1     11     32   32.00  125.00
angle      2     11     11   30.00  120.00
angle      2     11     21   32.00  125.00
angle      2     11     22   30.00  122.00
angle      2     11     32   32.00  125.00
angle     11     11     11   40.00  120.00
angle     11     11     14   45.80  122.30
angle     11     11     15   45.80  122.30
angle     11     11     22   60.00  118.00
angle     11     11     35   45.20  120.00
angle     11     11     36   40.00  120.00
angle     21     11     32  120.00  110.00
angle      1     12     25   44.00  111.00
angle      1     12     34   44.00  122.00
angle     13     12     25   50.00  116.50
angle     13     12     34   15.00  121.00
angle     13     12     36   40.00  118.00
angle     14     12     25   50.00  116.50
angle     14     12     34   15.00  121.00
angle     14     12     36   40.00  118.00
angle     15     12     25   50.00  116.50
angle     15     12     34   15.00  121.00
angle     15     12     36   40.00  118.00
angle     16     12     25   80.00  112.50
angle     16     12     34   80.00  118.00
angle     16     12     36   40.00  118.00
angle     25     12     34   75.00  122.50
angle     36     12     36  100.00  124.00
angle      1     13      1   35.50  109.00
angle      1     13     10   33.00  109.50
angle      1     13     13   34.50  110.10
angle      1     13     14   34.50  110.10
angle      1     13     15   34.50  110.10
angle      1     13     35   45.90  108.89
angle      1     13     42   33.00  109.50
angle      4     13     10   50.00  109.50
angle      4     13     12   50.00  109.50
angle      4     13     13   35.00  111.00
angle      4     13     14   35.00  111.00
angle      4     13     15   35.00  111.00
angle      4     13     24   48.00  108.00
angle      4     13     26   51.50  107.50
angle      4     13     42   50.00  109.50
angle     10     13     13   52.00  108.00
angle     10     13     14   52.00  108.00
angle     10     13     15   52.00  108.00
angle     10     13     24   50.00  107.00
angle     10     13     26   43.70  110.00
angle     12     13     13   52.00  108.00
angle     12     13     14   52.00  108.00
angle     12     13     15   52.00  108.00
angle     12     13     24   50.00  107.00
angle     12     13     26   43.70  110.00
angle     13     13     13   53.35  111.00
angle     13     13     14   53.35  111.00
angle     13     13     15   53.35  108.50
angle     13     13     24   70.00  113.50
angle     13     13     26   67.70  110.00
angle     13     13     35   75.70  110.10
angle     14     13     15   53.35  114.00
angle     14     13     24   70.00  113.50
angle     14     13     26   67.70  110.00
angle     14     13     42   52.00  108.00
angle     15     13     15   53.35  114.00
angle     15     13     24   70.00  113.50
angle     15     13     26   67.70  110.00
angle     15     13     35   75.70  110.10
angle     24     13     42   50.00  107.00
angle      1     14      1   35.50  109.00
angle      1     14     10   33.00  109.50
angle      1     14     11   49.30  107.50
angle      1     14     12   33.00  109.50
angle      1     14     13   33.43  110.10
angle      1     14     14   26.50  110.10
angle      1     14     15   34.60  110.10
angle      1     14     19   33.43  109.50
angle      1     14     21   33.43  109.50
angle      1     14     24   51.50  109.50
angle      1     14     26   45.00  107.50
angle      1     14     33   51.50  107.50
angle      1     14     35   45.90  108.89
angle      1     14     36   65.00  118.30
angle      1     14     37   46.10  111.30
angle      1     14     38   38.00  111.00
angle      1     14     42   33.00  109.50
angle      1     14     44   50.00  109.50
angle      1     14     48   45.00  111.50
angle      1     14     53   60.00  109.50
angle      4     14      4   36.00  115.00
angle      4     14     10   50.00  109.50
angle      4     14     12   50.00  109.50
angle      4     14     24   48.00  108.00
angle      4     14     25   38.00  109.50
angle      4     14     26   51.50  107.50
angle      4     14     42   50.00  109.50
angle     10     14     14   52.00  108.00
angle     10     14     24   50.00  107.00
angle     10     14     26   43.70  110.00
angle     11     14     13   51.80  107.50
angle     11     14     15   51.80  107.50
angle     12     14     13   52.00  108.00
angle     12     14     14   52.00  108.00
angle     12     14     24   50.00  107.00
angle     12     14     26   43.70  110.00
angle     13     14     13   58.35  113.50
angle     13     14     14   58.35  113.50
angle     13     14     15   58.35  113.50
angle     13     14     19   58.35  113.00
angle     13     14     21   58.35  114.00
angle     13     14     35   75.70  110.10
angle     13     14     37   58.00  112.50
angle     13     14     38   58.00  112.50
angle     13     14     42   52.00  108.00
angle     14     14     14   58.35  113.60
angle     14     14     15   58.00  115.00
angle     14     14     24   70.00  113.50
angle     14     14     26   67.70  110.00
angle     14     14     33   67.70  107.50
angle     14     14     35   75.70  110.10
angle     14     14     37   58.00  114.50
angle     14     14     42   52.00  108.00
angle     14     14     44   70.00  113.00
angle     15     14     15   53.35  114.00
angle     15     14     19   58.35  113.00
angle     15     14     21   58.35  114.00
angle     15     14     35   75.70  110.10
angle     15     14     36   65.00  122.00
angle     15     14     37   58.00  114.50
angle     15     14     48   32.00  112.20
angle     24     14     42   50.00  107.00
angle     25     14     42   52.00  108.00
angle     26     14     42   43.70  110.00
angle      1     15      1   35.50  108.40
angle      1     15     10   33.00  109.50
angle      1     15     11   49.30  107.50
angle      1     15     12   33.00  109.50
angle      1     15     13   33.43  110.10
angle      1     15     14   34.60  110.10
angle      1     15     15   37.50  110.10
angle      1     15     19   33.43  109.50
angle      1     15     24   51.50  109.50
angle      1     15     25   38.00  109.50
angle      1     15     26   45.00  107.50
angle      1     15     33   51.50  107.50
angle      1     15     35   45.90  108.89
angle      1     15     36   65.00  118.30
angle      1     15     37   46.10  111.30
angle      1     15     38   38.00  111.00
angle      1     15     42   33.00  109.50
angle      1     15     44   50.00  109.50
angle      1     15     47   34.60  110.10
angle      1     15     48   42.00  111.50
angle      1     15     53   60.00  109.50
angle      4     15     10   50.00  109.50
angle     13     15     14   58.35  113.50
angle      4     16     10   50.00  112.00
angle      4     16     12   50.00  112.00
angle      4     16     17   35.00  118.00
angle      4     16     27   48.00  112.00
angle      4     16     28   51.50  107.50
angle      4     16     42   50.00  112.00
angle     10     16     17   52.00  112.30
angle     10     16     27   50.00  108.20
angle     10     16     28   50.00  106.00
angle     12     16     17   52.00  112.30
angle     12     16     27   50.00  108.20
angle     12     16     28   50.00  106.00
angle     17     16     27   70.00  110.80
angle     17     16     28   70.00  108.50
angle     17     16     42   50.00  112.30
angle     27     16     42   50.00  108.20
angle     28     16     42   50.00  106.00
angle      1     17      1   35.50  109.00
angle      1     17     16   33.43  110.10
angle      1     17     17   26.50  110.10
angle      1     17     18   26.50  110.10
angle     16     17     17   70.00  108.50
angle     17     17     18   70.00  108.50
angle      1     18      1   35.50  109.00
angle      1     18     17   26.50  110.10
angle      1     18     27   48.00  108.00
angle      1     18     28   51.50  109.15
angle     17     18     27   70.00  110.50
angle     17     18     28   70.00  108.50
angle      6     19     19   22.00  130.00
angle      6     19     31   22.00  122.00
angle      8     19     19   25.00  130.00
angle      8     19     29   25.00  124.00
angle      8     19     30   25.00  120.00
angle     14     19     19   45.80  130.00
angle     14     19     29   45.80  124.00
angle     14     19     30   45.80  120.00
angle     14     19     31   45.80  122.00
angle     15     19     19   45.80  130.00
angle     15     19     29   45.80  124.00
angle     19     19     29  130.00  106.00
angle     19     19     30  130.00  110.00
angle     19     19     31  145.00  108.00
angle      6     20     29   25.00  122.50
angle      6     20     30   25.00  125.00
angle      7     20     31   32.00  126.00
angle     29     20     30  130.00  112.50
angle     31     20     31  145.00  108.00
angle      1     21     11   20.00  126.40
angle      1     21     22   32.00  126.40
angle      2     21     11   32.00  126.40
angle      2     21     22   32.00  126.40
angle     11     21     14   45.80  129.40
angle     11     21     22  120.00  107.40
angle     14     21     22   45.80  124.00
angle     11     22     21  160.00  130.60
angle     11     22     22   60.00  122.00
angle     11     22     32  160.00  130.60
angle     21     22     22  110.00  107.40
angle     22     22     32  110.00  107.40
angle      3     24     10   34.00  123.00
angle      3     24     13   35.00  117.00
angle      3     24     14   35.00  117.00
angle      3     24     15   35.00  117.00
angle     10     24     13   50.00  120.00
angle     10     24     14   50.00  120.00
angle     10     24     15   50.00  120.00
angle      3     25      3   23.00  120.00
angle      3     25     12   50.00  120.00
angle      5     25      5   39.00  106.50
angle      5     25     14   50.00  111.00
angle      5     25     15   50.00  111.00
angle      5     26      5   44.00  109.50
angle      5     26     13   30.00  109.50
angle      5     26     14   30.00  109.50
angle      5     26     15   30.00  109.50
angle     10     27     16   60.00  117.00
angle     10     27     18   60.00  117.00
angle     16     27     18  100.00  114.20
angle      5     28      5   51.00  107.50
angle      5     28     16   33.00  109.50
angle      5     28     18   33.00  109.50
angle     16     28     18  100.00  111.00
angle      3     29     19   30.00  125.50
angle      3     29     20   30.00  127.00
angle     19     29     20  130.00  107.50
angle     19     30     20  130.00  104.00
angle     19     30     56   30.00  133.00
angle     20     30     56   30.00  123.00
angle      3     31     19   25.00  126.00
angle      3     31     20   25.00  126.00
angle     19     31     20  145.00  108.00
angle      3     32     11   28.00  126.00
angle      3     32     22   28.00  126.00
angle     11     32     22  110.00  108.00
angle      5     33      5   25.00  120.00
angle      5     33     10   49.00  120.00
angle      5     33     14   40.40  120.00
angle      5     33     15   40.40  120.00
angle     10     33     14   62.30  120.00
angle     10     33     15   62.30  120.00
angle      3     35     11   65.00  108.00
angle      3     35     13   57.50  106.00
angle      3     35     14   57.50  106.00
angle      3     35     15   57.50  106.00
angle      3     35     42   55.00  115.00
angle      9     37     14   38.80   95.00
angle      9     37     15   43.00   95.00
angle     14     37     15   34.00   95.00
angle     14     38     38   72.50  103.30
angle     15     38     38   72.50  103.30
angle     13     42     52   70.00  125.00
angle     13     42     53   55.00  109.00
angle     14     42     35   55.00  110.50
angle     14     42     52   70.00  125.00
angle     14     42     53   55.00  109.00
angle     15     42     35   55.00  110.50
angle     15     42     52   70.00  125.00
angle     15     42     53   55.00  109.00
angle     16     42     52   70.00  125.00
angle     16     42     53   55.00  109.00
angle     35     42     52   50.00  123.00
angle     52     42     53   90.00  125.90
angle     44     43     45   61.60  124.07
angle     44     43     50  122.00  111.54
angle     45     43     50   88.00  124.39
angle     10     44     43   70.00  126.74
angle     10     44     44   70.00  126.75
angle     14     44     43   65.00  126.74
angle     14     44     44   65.00  126.75
angle     15     44     43   65.00  126.74
angle     15     44     44   65.00  126.75
angle     43     44     44   30.80  106.51
angle      1     45     43   12.70  117.44
angle      1     45     56    0.00  180.00
angle     43     45     43   94.20  125.12
angle     54     46     56   35.00  180.00
angle      1     47      1   35.50  108.40
angle      1     47     15   34.60  110.10
angle      1     47     55   40.00  112.30
angle     15     47     55   55.00  118.00
angle     14     48     39   40.00  116.00
angle     14     48     49   48.00  126.00
angle     15     48     39   22.00  117.00
angle     15     48     48   48.00  123.50
angle     15     48     49   47.00  125.20
angle     39     48     48   52.00  119.50
angle     39     48     49   42.00  118.00
angle     40     49     40   19.00  119.00
angle     40     49     48   45.00  120.50
angle     40     49     49   55.50  120.50
angle     43     50     43  139.30  103.90
angle     43     50     56   96.15  128.05
angle     41     51     41   55.00  104.52
angle     14     53     42   40.00  109.60
angle     15     53     42   40.00  109.60
angle     54     54     56    0.00  180.00
angle     30     56     46   50.00  180.00
angle     30     56     50   50.00   90.00
angle     45     56     50    0.00   45.00
angle     46     56     50   50.00   90.00
angle     50     56     50   14.39   90.00
angle     50     56     54    5.00   90.00
angle     72     70     77   55.00  109.00
angle     72     70     78   70.00  125.00
angle     77     70     78   90.00  125.90
angle     66     71     72   34.50  110.10
angle     66     71     77   60.00  109.50
angle     72     71     72   58.35  113.50
angle     72     71     77   75.70  110.10
angle     65     72     65   24.00  109.50
angle     65     72     72   33.43  110.10
angle     65     72     76   40.00  109.50
angle     67     72     67   35.50  109.00
angle     67     72     70   33.00  109.50
angle     67     72     71   26.50  110.10
angle     67     72     72   26.50  110.10
angle     67     72     73   34.60  110.10
angle     67     72     75   45.00  111.50
angle     67     72     77   60.00  109.50
angle     70     72     72   52.00  108.00
angle     71     72     77   75.70  110.10
angle     72     72     72   58.35  113.60
angle     72     72     73   58.00  115.00
angle     72     72     75   32.00  112.20
angle     72     72     76   67.70  115.00
angle     72     72     77   75.70  110.10
angle     68     73     68   35.50  108.40
angle     68     73     72   34.60  110.10
angle     65     74     65   24.00  109.50
angle     65     74     76   40.00  109.50
angle     69     75     72   40.00  116.00
angle     69     75     75   52.00  119.50
angle     72     75     75   48.00  123.50
angle     72     76     74   60.00  109.50
angle     74     76     74   60.00  109.50
angle     70     77     71   40.00  109.60
angle     70     77     72   40.00  109.60
angle     72     77     80   20.00  120.00
angle     77     80     77   80.00  104.30
angle     77     80     79   98.90  111.60
angle     79     80     79  120.00  120.00

atom      1      1  HA    "Nonpolar Hydrogen"          1    1.0080  1
atom      2      2  HP    "Aromatic Hydrogen"          1    1.0080  1
atom      3      3  H     "Peptide Amide HN"           1    1.0080  1
atom      4      4  HB    "Peptide HCA"                1    1.0080  1
atom      5      4  HB    "N-Terminal HCA"             1    1.0080  1
atom      6      5  HC    "N-Terminal Hydrogen"        1    1.0080  1
atom      7      5  HC    "N-Terminal PRO HN"          1    1.0080  1
atom      8      3  H     "Hydroxyl Hydrogen"          1    1.0080  1
atom      9      3  H     "TRP Indole HE1"             1    1.0080  1
atom     10      3  H     "HIS+ Ring NH"               1    1.0080  1
atom     11      3  H     "HISDE Ring NH"              1    1.0080  1
atom     12      6  HR1   "HIS+ HD2/HISDE HE1"         1    1.0080  1
atom     13      7  HR2   "HIS+ HE1"                   1    1.0080  1
atom     14      8  HR3   "HISD HD2"                   1    1.0080  1
atom     15      8  HR3   "HISE HD2"                   1    1.0080  1
atom     16      9  HS    "Thiol Hydrogen"             1    1.0080  1
atom     17      1  HA    "LYS HCE/ORN HCD"            1    1.0080  1
atom     18      5  HC    "ARG HE Hydrogen"            1    1.0080  1
atom     19      5  HC    "ARG HZ Hydrogen"            1    1.0080  1
atom     20     10  C     "Peptide Carbonyl"           6   12.0110  3
atom     21     11  CA    "Aromatic Carbon"            6   12.0110  3
atom     22     12  CC    "C-Term Carboxylate"         6   12.0110  3
atom     23     13  CT1   "Peptide Alpha Carbon"       6   12.0110  4
atom     24     13  CT1   "N-Term Alpha Carbon"        6   12.0110  4
atom     25     13  CT1   "Methine Carbon"             6   12.0110  4
atom     26     14  CT2   "Methylene Carbon"           6   12.0110  4
atom     27     15  CT3   "Methyl Carbon"              6   12.0110  4
atom     28     14  CT2   "GLY Alpha Carbon"           6   12.0110  4
atom     29     14  CT2   "N-Terminal GLY CA"          6   12.0110  4
atom     30     16  CP1   "PRO CA Carbon"              6   12.0110  4
atom     31     17  CP2   "PRO CB and CG"              6   12.0110  4
atom     32     18  CP3   "PRO CD Carbon"              6   12.0110  4
atom     33     16  CP1   "N-Terminal PRO CA"          6   12.0110  4
atom     34     18  CP3   "N-Terminal PRO CD"          6   12.0110  4
atom     35     14  CT2   "SER CB Carbon"              6   12.0110  4
atom     36     13  CT1   "THR CB Carbon"              6   12.0110  4
atom     37     14  CT2   "Cysteine CB Carbon"         6   12.0110  4
atom     38     14  CT2   "Cystine CB Carbon"          6   12.0110  4
atom     39     14  CT2   "HIS+ CB Carbon"             6   12.0110  4
atom     40     14  CT2   "HISD CB Carbon"             6   12.0110  4
atom     41     14  CT2   "HISE CB Carbon"             6   12.0110  4
atom     42     19  CH1   "HIS+ CG and CD2"            6   12.0110  3
atom     43     19  CH1   "HISD CG/HISE CD2"           6   12.0110  3
atom     44     19  CH1   "HISE CG/HISD CD2"           6   12.0110  3
atom     45     20  CH2   "HIS+ CE1 Carbon"            6   12.0110  3
atom     46     20  CH2   "HISDE CE1 Carbon"           6   12.0110  3
atom     47     11  CA    "PHE/TYR CG Carbon"          6   12.0110  3
atom     48     11  CA    "TYR CZ Carbon"              6   12.0110  3
atom     49     12  CC    "ASN/GLN Carbonyl"           6   12.0110  3
atom     50     21  CY    "TRP CG Carbon"              6   12.0110  3
atom     51     11  CA    "TRP CD1 Carbon"             6   12.0110  3
atom     52     22  CPT   "TRP CD2 Carbon"             6   12.0110  3
atom     53     22  CPT   "TRP CE2 Carbon"             6   12.0110  3
atom     54     14  CT2   "ASP CB/GLU CG"              6   12.0110  4
atom     55     12  CC    "ASP/GLU Carboxylate"        6   12.0110  3
atom     56     14  CT2   "MET CG Carbon"              6   12.0110  4
atom     57     15  CT3   "MET CE Carbon"              6   12.0110  4
atom     58     14  CT2   "LYS CE/ORN CD"              6   12.0110  4
atom     59     14  CT2   "ARG CD Carbon"              6   12.0110  4
atom     60     10  C     "ARG CZ Carbon"              6   12.0110  3
atom     61     15  CT3   "N-Methyl Amide CH3"         6   12.0110  4
atom     62     23  CT    "AIB Alpha Carbon"           6   12.0110  4
atom     63     24  NH1   "Peptide Nitrogen"           7   14.0070  3
atom     64     25  NH2   "Amide Nitrogen"             7   14.0070  3
atom     65     26  NH3   "Ammonium Nitrogen"          7   14.0070  4
atom     66     27  N     "PRO Nitrogen"               7   14.0070  3
atom     67     28  NP    "N-Terminal PRO N"           7   14.0070  4
atom     68     29  NR1   "HIS Ring NH"                7   14.0070  3
atom     69     30  NR2   "HIS Ring N"                 7   14.0070  2
atom     70     31  NR3   "HIS+ Ring NH"               7   14.0070  3
atom     71     32  NY    "TRP Pyrrole NE1"            7   14.0070  3
atom     72     33  NC2   "ARG NE Nitrogen"            7   14.0070  3
atom     73     33  NC2   "ARG NZ Nitrogen"            7   14.0070  3
atom     74     34  O     "Peptide Oxygen"             8   15.9990  1
atom     75     34  O     "ASN/GLN Carbonyl"           8   15.9990  1
atom     76     35  OH1   "Hydroxyl Oxygen"            8   15.9990  2
atom     77     35  OH1   "Phenol Oxygen"              8   15.9990  2
atom     78     36  OC    "ASP/GLU Carboxylate"        8   15.9990  1
atom     79     36  OC    "C-Term Carboxylate"         8   15.9990  1
atom     80     37  S     "Thiol Sulfur"              16   32.0600  2
atom     81     37  S     "Sulfide Sulfur"            16   32.0600  2
atom     82     38  SM    "Disulfide Sulfur"          16   32.0600  2
atom     83      1  HA    "Heme Meso Hydrogen"         1    1.0080  1
atom     84      1  HA    "Heme H2C= Hydrogen"         1    1.0080  1
atom     85      1  HA    "Heme RHC= Hydrogen"         1    1.0080  1
atom     86     39  HA1   "Alkene RHC= Hydrogen"       1    1.0080  1
atom     87     40  HA2   "Alkene H2C= Hydrogen"       1    1.0080  1
atom     88     41  HT    "TIP3P Water Hydrogen"       1    1.0080  1
atom     89      3  H     "COOH Hydrogen"              1    1.0080  1
atom     90     42  CD    "ASP+/GLU+ Carboxyl"         6   12.0110  3
atom     91     14  CT2   "ASP+ CB/GLU+ CG"            6   12.0110  4
atom     92     43  CPA   "Heme Alpha Carbon"          6   12.0110  3
atom     93     44  CPB   "Heme Beta Carbon"           6   12.0110  3
atom     94     45  CPM   "Heme Meso Carbon"           6   12.0110  3
atom     95     10  C     "Heme Alkene Carbon"         6   12.0110  3
atom     96     46  CM    "Heme CO Carbon"             6   12.0110  1
atom     97     47  CS    "Thiolate Carbon"            6   12.0110  4
atom     98     48  CE1   "Alkene RHC= Carbon"         6   12.0110  3
atom     99     49  CE2   "Alkene H2C= Carbon"         6   12.0110  3
atom    100     50  NPH   "Heme Pyrrole N"             7   14.0070  3
atom    101     51  OT    "TIP3P Water Oxygen"         8   15.9990  2
atom    102     35  OH1   "COOH Hydroxyl Oxygen"       8   15.9990  2
atom    103     52  OB    "COOH Carbonyl Oxygen"       8   15.9990  1
atom    104     53  OS    "Ester Oxygen"               8   15.9990  2
atom    105     54  OM    "Heme CO/O2 Oxygen"          8   15.9990  1
atom    106     55  SS    "Thiolate Sulfur"           16   32.0600  1
atom    107     56  FE    "Heme Group Iron"           26   55.8470  6
atom    108     57  HE    "Helium Atom"                2    4.0030  0
atom    109     58  NE    "Neon Atom"                 10   20.1830  0
atom    110     59  SOD   "Sodium Ion"                11   22.9900  0
atom    111     60  MG    "Magnesium Ion"             12   24.3050  0
atom    112     61  CLA   "Chloride Ion"              17   35.4530  0
atom    113     62  POT   "Potassium Ion"             19   39.0980  0
atom    114     63  CAL   "Calcium Ion"               20   40.0800  0
atom    115     64  ZN    "Zinc Ion"                  30   65.3700  0
atom    116     65  HL    ">CH-N+ Hydrogen"            1    1.0080  1
atom    117     66  HL1   "Methine Hydrogen"           1    1.0080  1
atom    118     67  HL2   "Methylene Hydrogen"         1    1.0080  1
atom    119     68  HL3   "Methyl Hydrogen"            1    1.0080  1
atom    120     69  HEL   "-CH=CR2 Hydrogen"           1    1.0080  1
atom    121     70  CL    "Ester Carbonyl"             6   12.0110  3
atom    122     71  CL1   "Ester RCOO-CH<"             6   12.0110  4
atom    123     72  CL2   "Ester RCOO-CH2-"            6   12.0110  4
atom    124     72  CL2   "Ester -CH2-COOR"            6   12.0110  4
atom    125     72  CL2   "Methylene Carbon"           6   12.0110  4
atom    126     73  CL3   "Methyl Carbon"              6   12.0110  4
atom    127     72  CL2   "Phosphate -CH2-PO4-"        6   12.0110  4
atom    128     72  CL2   "R4N+ Methylene"             6   12.0110  4
atom    129     74  CL5   "R4N+ Methyl"                6   12.0110  4
atom    130     75  CEL   "-CH=CR2 Carbon"             6   12.0110  3
atom    131     76  NTL   "R4N+ Nitrogen"              7   14.0070  4
atom    132     77  OSL   "Ester -O-"                  8   15.9990  2
atom    133     78  OBL   "Ester Carbonyl"             8   15.9990  1
atom    134     77  OSL   "Phosphate -O-"              8   15.9990  2
atom    135     79  O2L   "Phosphate =O"               8   15.9990  1
atom    136     80  PL    "Phosphate >P<"             15   30.9740  4

biotype      1  N     "Glycine"     63
biotype      2  CA    "Glycine"     28
biotype      3  C     "Glycine"     20
biotype      4  HN    "Glycine"      3
biotype      5  O     "Glycine"     74
biotype      6  HA    "Glycine"      4
biotype      7  N     "Alanine"     63
biotype      8  CA    "Alanine"     23
biotype      9  C     "Alanine"     20
biotype     10  HN    "Alanine"      3
biotype     11  O     "Alanine"     74
biotype     12  HA    "Alanine"      4
biotype     13  CB    "Alanine"     27
biotype     14  HB    "Alanine"      1
biotype     15  N     "Valine"     63
biotype     16  CA    "Valine"     23
biotype     17  C     "Valine"     20
biotype     18  HN    "Valine"      3
biotype     19  O     "Valine"     74
biotype     20  HA    "Valine"      4
biotype     21  CB    "Valine"     25
biotype     22  HB    "Valine"      1
biotype     23  CG1   "Valine"     27
biotype     24  HG1   "Valine"      1
biotype     25  CG2   "Valine"     27
biotype     26  HG2   "Valine"      1
biotype     27  N     "Leucine"     63
biotype     28  CA    "Leucine"     23
biotype     29  C     "Leucine"     20
biotype     30  HN    "Leucine"      3
biotype     31  O     "Leucine"     74
biotype     32  HA    "Leucine"      4
biotype     33  CB    "Leucine"     26
biotype     34  HB    "Leucine"      1
biotype     35  CG    "Leucine"     25
biotype     36  HG    "Leucine"      1
biotype     37  CD1   "Leucine"     27
biotype     38  HD1   "Leucine"      1
biotype     39  CD2   "Leucine"     27
biotype     40  HD2   "Leucine"      1
biotype     41  N     "Isoleucine"     63
biotype     42  CA    "Isoleucine"     23
biotype     43  C     "Isoleucine"     20
biotype     44  HN    "Isoleucine"      3
biotype     45  O     "Isoleucine"     74
biotype     46  HA    "Isoleucine"      4
biotype     47  CB    "Isoleucine"     25
biotype     48  HB    "Isoleucine"      1
biotype     49  CG1   "Isoleucine"     26
biotype     50  HG1   "Isoleucine"      1
biotype     51  CG2   "Isoleucine"     27
biotype     52  HG2   "Isoleucine"      1
biotype     53  CD    "Isoleucine"     27
biotype     54  HD    "Isoleucine"      1
biotype     55  N     "Serine"     63
biotype     56  CA    "Serine"     23
biotype     57  C     "Serine"     20
biotype     58  HN    "Serine"      3
biotype     59  O     "Serine"     74
biotype     60  HA    "Serine"      4
biotype     61  CB    "Serine"     35
biotype     62  HB    "Serine"      1
biotype     63  OG    "Serine"     76
biotype     64  HG    "Serine"      8
biotype     65  N     "Threonine"     63
biotype     66  CA    "Threonine"     23
biotype     67  C     "Threonine"     20
biotype     68  HN    "Threonine"      3
biotype     69  O     "Threonine"     74
biotype     70  HA    "Threonine"      4
biotype     71  CB    "Threonine"     36
biotype     72  HB    "Threonine"      1
biotype     73  OG1   "Threonine"     76
biotype     74  HG1   "Threonine"      8
biotype     75  CG2   "Threonine"     27
biotype     76  HG2   "Threonine"      1
biotype     77  N     "Cysteine (SH)"     63
biotype     78  CA    "Cysteine (SH)"     23
biotype     79  C     "Cysteine (SH)"     20
biotype     80  HN    "Cysteine (SH)"      3
biotype     81  O     "Cysteine (SH)"     74
biotype     82  HA    "Cysteine (SH)"      4
biotype     83  CB    "Cysteine (SH)"     37
biotype     84  HB    "Cysteine (SH)"      1
biotype     85  SG    "Cysteine (SH)"     80
biotype     86  HG    "Cysteine (SH)"     16
biotype     87  N     "Cystine (SS)"     63
biotype     88  CA    "Cystine (SS)"     23
biotype     89  C     "Cystine (SS)"     20
biotype     90  HN    "Cystine (SS)"      3
biotype     91  O     "Cystine (SS)"     74
biotype     92  HA    "Cystine (SS)"      4
biotype     93  CB    "Cystine (SS)"     38
biotype     94  HB    "Cystine (SS)"      1
biotype     95  SG    "Cystine (SS)"     82
biotype     96  N     "Cysteine (S-)"     -1
biotype     97  CA    "Cysteine (S-)"     -1
biotype     98  C     "Cysteine (S-)"     -1
biotype     99  HN    "Cysteine (S-)"     -1
biotype    100  O     "Cysteine (S-)"     -1
biotype    101  HA    "Cysteine (S-)"     -1
biotype    102  CB    "Cysteine (S-)"     -1
biotype    103  HB    "Cysteine (S-)"     -1
biotype    104  SG    "Cysteine (S-)"     -1
biotype    105  N     "Proline"     66
biotype    106  CA    "Proline"     30
biotype    107  C     "Proline"     20
biotype    108  O     "Proline"     74
biotype    109  HA    "Proline"      4
biotype    110  CB    "Proline"     31
biotype    111  HB    "Proline"      1
biotype    112  CG    "Proline"     31
biotype    113  HG    "Proline"      1
biotype    114  CD    "Proline"     32
biotype    115  HD    "Proline"      1
biotype    116  N     "Phenylalanine"     63
biotype    117  CA    "Phenylalanine"     23
biotype    118  C     "Phenylalanine"     20
biotype    119  HN    "Phenylalanine"      3
biotype    120  O     "Phenylalanine"     74
biotype    121  HA    "Phenylalanine"      4
biotype    122  CB    "Phenylalanine"     26
biotype    123  HB    "Phenylalanine"      1
biotype    124  CG    "Phenylalanine"     47
biotype    125  CD    "Phenylalanine"     21
biotype    126  HD    "Phenylalanine"      2
biotype    127  CE    "Phenylalanine"     21
biotype    128  HE    "Phenylalanine"      2
biotype    129  CZ    "Phenylalanine"     21
biotype    130  HZ    "Phenylalanine"      2
biotype    131  N     "Tyrosine"     63
biotype    132  CA    "Tyrosine"     23
biotype    133  C     "Tyrosine"     20
biotype    134  HN    "Tyrosine"      3
biotype    135  O     "Tyrosine"     74
biotype    136  HA    "Tyrosine"      4
biotype    137  CB    "Tyrosine"     26
biotype    138  HB    "Tyrosine"      1
biotype    139  CG    "Tyrosine"     47
biotype    140  CD    "Tyrosine"     21
biotype    141  HD    "Tyrosine"      2
biotype    142  CE    "Tyrosine"     21
biotype    143  HE    "Tyrosine"      2
biotype    144  CZ    "Tyrosine"     48
biotype    145  OH    "Tyrosine"     77
biotype    146  HH    "Tyrosine"      8
biotype    147  N     "Tyrosine (O-)"     -1
biotype    148  CA    "Tyrosine (O-)"     -1
biotype    149  C     "Tyrosine (O-)"     -1
biotype    150  HN    "Tyrosine (O-)"     -1
biotype    151  O     "Tyrosine (O-)"     -1
biotype    152  HA    "Tyrosine (O-)"     -1
biotype    153  CB    "Tyrosine (O-)"     -1
biotype    154  HB    "Tyrosine (O-)"     -1
biotype    155  CG    "Tyrosine (O-)"     -1
biotype    156  CD    "Tyrosine (O-)"     -1
biotype    157  HD    "Tyrosine (O-)"     -1
biotype    158  CE    "Tyrosine (O-)"     -1
biotype    159  HE    "Tyrosine (O-)"     -1
biotype    160  CZ    "Tyrosine (O-)"     -1
biotype    161  OH    "Tyrosine (O-)"     -1
biotype    162  N     "Tryptophan"     63
biotype    163  CA    "Tryptophan"     23
biotype    164  C     "Tryptophan"     20
biotype    165  HN    "Tryptophan"      3
biotype    166  O     "Tryptophan"     74
biotype    167  HA    "Tryptophan"      4
biotype    168  CB    "Tryptophan"     26
biotype    169  HB    "Tryptophan"      1
biotype    170  CG    "Tryptophan"     50
biotype    171  CD1   "Tryptophan"     51
biotype    172  HD1   "Tryptophan"      2
biotype    173  CD2   "Tryptophan"     52
biotype    174  NE1   "Tryptophan"     71
biotype    175  HE1   "Tryptophan"      9
biotype    176  CE2   "Tryptophan"     53
biotype    177  CE3   "Tryptophan"     21
biotype    178  HE3   "Tryptophan"      2
biotype    179  CZ2   "Tryptophan"     21
biotype    180  HZ2   "Tryptophan"      2
biotype    181  CZ3   "Tryptophan"     21
biotype    182  HZ3   "Tryptophan"      2
biotype    183  CH2   "Tryptophan"     21
biotype    184  HH2   "Tryptophan"      2
biotype    185  N     "Histidine (+)"     63
biotype    186  CA    "Histidine (+)"     23
biotype    187  C     "Histidine (+)"     20
biotype    188  HN    "Histidine (+)"      3
biotype    189  O     "Histidine (+)"     74
biotype    190  HA    "Histidine (+)"      4
biotype    191  CB    "Histidine (+)"     39
biotype    192  HB    "Histidine (+)"      1
biotype    193  CG    "Histidine (+)"     42
biotype    194  ND1   "Histidine (+)"     70
biotype    195  HD1   "Histidine (+)"     10
biotype    196  CD2   "Histidine (+)"     42
biotype    197  HD2   "Histidine (+)"     12
biotype    198  CE1   "Histidine (+)"     45
biotype    199  HE1   "Histidine (+)"     13
biotype    200  NE2   "Histidine (+)"     70
biotype    201  HE2   "Histidine (+)"     10
biotype    202  N     "Histidine (HD)"     63
biotype    203  CA    "Histidine (HD)"     23
biotype    204  C     "Histidine (HD)"     20
biotype    205  HN    "Histidine (HD)"      3
biotype    206  O     "Histidine (HD)"     74
biotype    207  HA    "Histidine (HD)"      4
biotype    208  CB    "Histidine (HD)"     40
biotype    209  HB    "Histidine (HD)"      1
biotype    210  CG    "Histidine (HD)"     43
biotype    211  ND1   "Histidine (HD)"     68
biotype    212  HD1   "Histidine (HD)"     11
biotype    213  CD2   "Histidine (HD)"     44
biotype    214  HD2   "Histidine (HD)"     14
biotype    215  CE1   "Histidine (HD)"     46
biotype    216  HE1   "Histidine (HD)"     12
biotype    217  NE2   "Histidine (HD)"     69
biotype    218  N     "Histidine (HE)"     63
biotype    219  CA    "Histidine (HE)"     23
biotype    220  C     "Histidine (HE)"     20
biotype    221  HN    "Histidine (HE)"      3
biotype    222  O     "Histidine (HE)"     74
biotype    223  HA    "Histidine (HE)"      4
biotype    224  CB    "Histidine (HE)"     41
biotype    225  HB    "Histidine (HE)"      1
biotype    226  CG    "Histidine (HE)"     44
biotype    227  ND1   "Histidine (HE)"     69
biotype    228  CD2   "Histidine (HE)"     43
biotype    229  HD2   "Histidine (HE)"     15
biotype    230  CE1   "Histidine (HE)"     46
biotype    231  HE1   "Histidine (HE)"     12
biotype    232  NE2   "Histidine (HE)"     68
biotype    233  HE2   "Histidine (HE)"     11
biotype    234  N     "Aspartic Acid"     63
biotype    235  CA    "Aspartic Acid"     23
biotype    236  C     "Aspartic Acid"     20
biotype    237  HN    "Aspartic Acid"      3
biotype    238  O     "Aspartic Acid"     74
biotype    239  HA    "Aspartic Acid"      4
biotype    240  CB    "Aspartic Acid"     54
biotype    241  HB    "Aspartic Acid"      1
biotype    242  CG    "Aspartic Acid"     55
biotype    243  OD    "Aspartic Acid"     78
biotype    244  N     "Aspartic Acid (COOH)"     -1
biotype    245  CA    "Aspartic Acid (COOH)"     -1
biotype    246  C     "Aspartic Acid (COOH)"     -1
biotype    247  HN    "Aspartic Acid (COOH)"     -1
biotype    248  O     "Aspartic Acid (COOH)"     -1
biotype    249  HA    "Aspartic Acid (COOH)"     -1
biotype    250  CB    "Aspartic Acid (COOH)"     -1
biotype    251  HB    "Aspartic Acid (COOH)"     -1
biotype    252  CG    "Aspartic Acid (COOH)"     -1
biotype    253  OD1   "Aspartic Acid (COOH)"     -1
biotype    254  OD2   "Aspartic Acid (COOH)"     -1
biotype    255  HD2   "Aspartic Acid (COOH)"     -1
biotype    256  N     "Asparagine"     63
biotype    257  CA    "Asparagine"     23
biotype    258  C     "Asparagine"     20
biotype    259  HN    "Asparagine"      3
biotype    260  O     "Asparagine"     74
biotype    261  HA    "Asparagine"      4
biotype    262  CB    "Asparagine"     26
biotype    263  HB    "Asparagine"      1
biotype    264  CG    "Asparagine"     49
biotype    265  OD1   "Asparagine"     75
biotype    266  ND2   "Asparagine"     64
biotype    267  HD2   "Asparagine"      3
biotype    268  N     "Glutamic Acid"     63
biotype    269  CA    "Glutamic Acid"     23
biotype    270  C     "Glutamic Acid"     20
biotype    271  HN    "Glutamic Acid"      3
biotype    272  O     "Glutamic Acid"     74
biotype    273  HA    "Glutamic Acid"      4
biotype    274  CB    "Glutamic Acid"     26
biotype    275  HB    "Glutamic Acid"      1
biotype    276  CG    "Glutamic Acid"     54
biotype    277  HG    "Glutamic Acid"      1
biotype    278  CD    "Glutamic Acid"     55
biotype    279  OE    "Glutamic Acid"     78
biotype    280  N     "Glutamic Acid (COOH)"     -1
biotype    281  CA    "Glutamic Acid (COOH)"     -1
biotype    282  C     "Glutamic Acid (COOH)"     -1
biotype    283  HN    "Glutamic Acid (COOH)"     -1
biotype    284  O     "Glutamic Acid (COOH)"     -1
biotype    285  HA    "Glutamic Acid (COOH)"     -1
biotype    286  CB    "Glutamic Acid (COOH)"     -1
biotype    287  HB    "Glutamic Acid (COOH)"     -1
biotype    288  CG    "Glutamic Acid (COOH)"     -1
biotype    289  HG    "Glutamic Acid (COOH)"     -1
biotype    290  CD    "Glutamic Acid (COOH)"     -1
biotype    291  OE1   "Glutamic Acid (COOH)"     -1
biotype    292  OE2   "Glutamic Acid (COOH)"     -1
biotype    293  HE2   "Glutamic Acid (COOH)"     -1
biotype    294  N     "Glutamine"     63
biotype    295  CA    "Glutamine"     23
biotype    296  C     "Glutamine"     20
biotype    297  HN    "Glutamine"      3
biotype    298  O     "Glutamine"     74
biotype    299  HA    "Glutamine"      4
biotype    300  CB    "Glutamine"     26
biotype    301  HB    "Glutamine"      1
biotype    302  CG    "Glutamine"     26
biotype    303  HG    "Glutamine"      1
biotype    304  CD    "Glutamine"     49
biotype    305  OE1   "Glutamine"     75
biotype    306  NE2   "Glutamine"     64
biotype    307  HE2   "Glutamine"      3
biotype    308  N     "Methionine"     63
biotype    309  CA    "Methionine"     23
biotype    310  C     "Methionine"     20
biotype    311  HN    "Methionine"      3
biotype    312  O     "Methionine"     74
biotype    313  HA    "Methionine"      4
biotype    314  CB    "Methionine"     26
biotype    315  HB    "Methionine"      1
biotype    316  CG    "Methionine"     56
biotype    317  HG    "Methionine"      1
biotype    318  SD    "Methionine"     81
biotype    319  CE    "Methionine"     57
biotype    320  HE    "Methionine"      1
biotype    321  N     "Lysine"     63
biotype    322  CA    "Lysine"     23
biotype    323  C     "Lysine"     20
biotype    324  HN    "Lysine"      3
biotype    325  O     "Lysine"     74
biotype    326  HA    "Lysine"      4
biotype    327  CB    "Lysine"     26
biotype    328  HB    "Lysine"      1
biotype    329  CG    "Lysine"     26
biotype    330  HG    "Lysine"      1
biotype    331  CD    "Lysine"     26
biotype    332  HD    "Lysine"      1
biotype    333  CE    "Lysine"     58
biotype    334  HE    "Lysine"     17
biotype    335  NZ    "Lysine"     65
biotype    336  HZ    "Lysine"      6
biotype    337  N     "Lysine (NH2)"     -1
biotype    338  CA    "Lysine (NH2)"     -1
biotype    339  C     "Lysine (NH2)"     -1
biotype    340  HN    "Lysine (NH2)"     -1
biotype    341  O     "Lysine (NH2)"     -1
biotype    342  HA    "Lysine (NH2)"     -1
biotype    343  CB    "Lysine (NH2)"     -1
biotype    344  HB    "Lysine (NH2)"     -1
biotype    345  CG    "Lysine (NH2)"     -1
biotype    346  HG    "Lysine (NH2)"     -1
biotype    347  CD    "Lysine (NH2)"     -1
biotype    348  HD    "Lysine (NH2)"     -1
biotype    349  CE    "Lysine (NH2)"     -1
biotype    350  HE    "Lysine (NH2)"     -1
biotype    351  NZ    "Lysine (NH2)"     -1
biotype    352  HZ    "Lysine (NH2)"     -1
biotype    353  N     "Arginine"     63
biotype    354  CA    "Arginine"     23
biotype    355  C     "Arginine"     20
biotype    356  HN    "Arginine"      3
biotype    357  O     "Arginine"     74
biotype    358  HA    "Arginine"      4
biotype    359  CB    "Arginine"     26
biotype    360  HB    "Arginine"      1
biotype    361  CG    "Arginine"     26
biotype    362  HG    "Arginine"      1
biotype    363  CD    "Arginine"     59
biotype    364  HD    "Arginine"      1
biotype    365  NE    "Arginine"     72
biotype    366  HE    "Arginine"     18
biotype    367  CZ    "Arginine"     60
biotype    368  NH    "Arginine"     73
biotype    369  HH    "Arginine"     19
biotype    370  N     "Ornithine"     63
biotype    371  CA    "Ornithine"     23
biotype    372  C     "Ornithine"     20
biotype    373  HN    "Ornithine"      3
biotype    374  O     "Ornithine"     74
biotype    375  HA    "Ornithine"      4
biotype    376  CB    "Ornithine"     26
biotype    377  HB    "Ornithine"      1
biotype    378  CG    "Ornithine"     26
biotype    379  HG    "Ornithine"      1
biotype    380  CD    "Ornithine"     58
biotype    381  HD    "Ornithine"     17
biotype    382  NE    "Ornithine"     65
biotype    383  HE    "Ornithine"      6
biotype    384  N     "MethylAlanine (AIB)"     63
biotype    385  CA    "MethylAlanine (AIB)"     62
biotype    386  C     "MethylAlanine (AIB)"     20
biotype    387  HN    "MethylAlanine (AIB)"      3
biotype    388  O     "MethylAlanine (AIB)"     74
biotype    389  CB    "MethylAlanine (AIB)"     27
biotype    390  HB    "MethylAlanine (AIB)"      1
biotype    391  N     "Pyroglutamic Acid"     -1
biotype    392  CA    "Pyroglutamic Acid"     -1
biotype    393  C     "Pyroglutamic Acid"     -1
biotype    394  HN    "Pyroglutamic Acid"     -1
biotype    395  O     "Pyroglutamic Acid"     -1
biotype    396  HA    "Pyroglutamic Acid"     -1
biotype    397  CB    "Pyroglutamic Acid"     -1
biotype    398  HB    "Pyroglutamic Acid"     -1
biotype    399  CG    "Pyroglutamic Acid"     -1
biotype    400  HG    "Pyroglutamic Acid"     -1
biotype    401  CD    "Pyroglutamic Acid"     -1
biotype    402  OE    "Pyroglutamic Acid"     -1
biotype    403  N     "N-Terminal GLY"     65
biotype    404  CA    "N-Terminal GLY"     29
biotype    405  C     "N-Terminal GLY"     20
biotype    406  HN    "N-Terminal GLY"      6
biotype    407  O     "N-Terminal GLY"     74
biotype    408  HA    "N-Terminal GLY"      4
biotype    409  N     "N-Terminal ALA"     65
biotype    410  CA    "N-Terminal ALA"     24
biotype    411  C     "N-Terminal ALA"     20
biotype    412  HN    "N-Terminal ALA"      6
biotype    413  O     "N-Terminal ALA"     74
biotype    414  HA    "N-Terminal ALA"      5
biotype    415  N     "N-Terminal VAL"     65
biotype    416  CA    "N-Terminal VAL"     24
biotype    417  C     "N-Terminal VAL"     20
biotype    418  HN    "N-Terminal VAL"      6
biotype    419  O     "N-Terminal VAL"     74
biotype    420  HA    "N-Terminal VAL"      5
biotype    421  N     "N-Terminal LEU"     65
biotype    422  CA    "N-Terminal LEU"     24
biotype    423  C     "N-Terminal LEU"     20
biotype    424  HN    "N-Terminal LEU"      6
biotype    425  O     "N-Terminal LEU"     74
biotype    426  HA    "N-Terminal LEU"      5
biotype    427  N     "N-Terminal ILE"     65
biotype    428  CA    "N-Terminal ILE"     24
biotype    429  C     "N-Terminal ILE"     20
biotype    430  HN    "N-Terminal ILE"      6
biotype    431  O     "N-Terminal ILE"     74
biotype    432  HA    "N-Terminal ILE"      5
biotype    433  N     "N-Terminal SER"     65
biotype    434  CA    "N-Terminal SER"     24
biotype    435  C     "N-Terminal SER"     20
biotype    436  HN    "N-Terminal SER"      6
biotype    437  O     "N-Terminal SER"     74
biotype    438  HA    "N-Terminal SER"      5
biotype    439  N     "N-Terminal THR"     65
biotype    440  CA    "N-Terminal THR"     24
biotype    441  C     "N-Terminal THR"     20
biotype    442  HN    "N-Terminal THR"      6
biotype    443  O     "N-Terminal THR"     74
biotype    444  HA    "N-Terminal THR"      5
biotype    445  N     "N-Terminal CYS (SH)"     65
biotype    446  CA    "N-Terminal CYS (SH)"     24
biotype    447  C     "N-Terminal CYS (SH)"     20
biotype    448  HN    "N-Terminal CYS (SH)"      6
biotype    449  O     "N-Terminal CYS (SH)"     74
biotype    450  HA    "N-Terminal CYS (SH)"      5
biotype    451  N     "N-Terminal CYX (SS)"     65
biotype    452  CA    "N-Terminal CYX (SS)"     24
biotype    453  C     "N-Terminal CYX (SS)"     20
biotype    454  HN    "N-Terminal CYX (SS)"      6
biotype    455  O     "N-Terminal CYX (SS)"     74
biotype    456  HA    "N-Terminal CYX (SS)"      5
biotype    457  N     "N-Terminal CYD (S-)"     -1
biotype    458  CA    "N-Terminal CYD (S-)"     -1
biotype    459  C     "N-Terminal CYD (S-)"     -1
biotype    460  HN    "N-Terminal CYD (S-)"     -1
biotype    461  O     "N-Terminal CYD (S-)"     -1
biotype    462  HA    "N-Terminal CYD (S-)"     -1
biotype    463  N     "N-Terminal PRO"     67
biotype    464  CA    "N-Terminal PRO"     33
biotype    465  C     "N-Terminal PRO"     20
biotype    466  HN    "N-Terminal PRO"      7
biotype    467  O     "N-Terminal PRO"     74
biotype    468  HA    "N-Terminal PRO"      4
biotype    469  CD    "N-Terminal PRO"     34
biotype    470  HD    "N-Terminal PRO"      1
biotype    471  N     "N-Terminal PHE"     65
biotype    472  CA    "N-Terminal PHE"     24
biotype    473  C     "N-Terminal PHE"     20
biotype    474  HN    "N-Terminal PHE"      6
biotype    475  O     "N-Terminal PHE"     74
biotype    476  HA    "N-Terminal PHE"      5
biotype    477  N     "N-Terminal TYR"     65
biotype    478  CA    "N-Terminal TYR"     24
biotype    479  C     "N-Terminal TYR"     20
biotype    480  HN    "N-Terminal TYR"      6
biotype    481  O     "N-Terminal TYR"     74
biotype    482  HA    "N-Terminal TYR"      5
biotype    483  N     "N-Terminal TYD (O-)"     -1
biotype    484  CA    "N-Terminal TYD (O-)"     -1
biotype    485  C     "N-Terminal TYD (O-)"     -1
biotype    486  HN    "N-Terminal TYD (O-)"     -1
biotype    487  O     "N-Terminal TYD (O-)"     -1
biotype    488  HA    "N-Terminal TYD (O-)"     -1
biotype    489  N     "N-Terminal TRP"     65
biotype    490  CA    "N-Terminal TRP"     24
biotype    491  C     "N-Terminal TRP"     20
biotype    492  HN    "N-Terminal TRP"      6
biotype    493  O     "N-Terminal TRP"     74
biotype    494  HA    "N-Terminal TRP"      5
biotype    495  N     "N-Terminal HIS (+)"     65
biotype    496  CA    "N-Terminal HIS (+)"     24
biotype    497  C     "N-Terminal HIS (+)"     20
biotype    498  HN    "N-Terminal HIS (+)"      6
biotype    499  O     "N-Terminal HIS (+)"     74
biotype    500  HA    "N-Terminal HIS (+)"      5
biotype    501  N     "N-Terminal HIS (HD)"     65
biotype    502  CA    "N-Terminal HIS (HD)"     24
biotype    503  C     "N-Terminal HIS (HD)"     20
biotype    504  HN    "N-Terminal HIS (HD)"      6
biotype    505  O     "N-Terminal HIS (HD)"     74
biotype    506  HA    "N-Terminal HIS (HD)"      5
biotype    507  N     "N-Terminal HIS (HE)"     65
biotype    508  CA    "N-Terminal HIS (HE)"     24
biotype    509  C     "N-Terminal HIS (HE)"     20
biotype    510  HN    "N-Terminal HIS (HE)"      6
biotype    511  O     "N-Terminal HIS (HE)"     74
biotype    512  HA    "N-Terminal HIS (HE)"      5
biotype    513  N     "N-Terminal ASP"     65
biotype    514  CA    "N-Terminal ASP"     24
biotype    515  C     "N-Terminal ASP"     20
biotype    516  HN    "N-Terminal ASP"      6
biotype    517  O     "N-Terminal ASP"     74
biotype    518  HA    "N-Terminal ASP"      5
biotype    519  N     "N-Terminal ASH (COOH)"     -1
biotype    520  CA    "N-Terminal ASH (COOH)"     -1
biotype    521  C     "N-Terminal ASH (COOH)"     -1
biotype    522  HN    "N-Terminal ASH (COOH)"     -1
biotype    523  O     "N-Terminal ASH (COOH)"     -1
biotype    524  HA    "N-Terminal ASH (COOH)"     -1
biotype    525  N     "N-Terminal ASN"     65
biotype    526  CA    "N-Terminal ASN"     24
biotype    527  C     "N-Terminal ASN"     20
biotype    528  HN    "N-Terminal ASN"      6
biotype    529  O     "N-Terminal ASN"     74
biotype    530  HA    "N-Terminal ASN"      5
biotype    531  N     "N-Terminal GLU"     65
biotype    532  CA    "N-Terminal GLU"     24
biotype    533  C     "N-Terminal GLU"     20
biotype    534  HN    "N-Terminal GLU"      6
biotype    535  O     "N-Terminal GLU"     74
biotype    536  HA    "N-Terminal GLU"      5
biotype    537  N     "N-Terminal GLH (COOH)"     -1
biotype    538  CA    "N-Terminal GLH (COOH)"     -1
biotype    539  C     "N-Terminal GLH (COOH)"     -1
biotype    540  HN    "N-Terminal GLH (COOH)"     -1
biotype    541  O     "N-Terminal GLH (COOH)"     -1
biotype    542  HA    "N-Terminal GLH (COOH)"     -1
biotype    543  N     "N-Terminal GLN"     65
biotype    544  CA    "N-Terminal GLN"     24
biotype    545  C     "N-Terminal GLN"     20
biotype    546  HN    "N-Terminal GLN"      6
biotype    547  O     "N-Terminal GLN"     74
biotype    548  HA    "N-Terminal GLN"      5
biotype    549  N     "N-Terminal MET"     65
biotype    550  CA    "N-Terminal MET"     24
biotype    551  C     "N-Terminal MET"     20
biotype    552  HN    "N-Terminal MET"      6
biotype    553  O     "N-Terminal MET"     74
biotype    554  HA    "N-Terminal MET"      5
biotype    555  N     "N-Terminal LYS"     65
biotype    556  CA    "N-Terminal LYS"     24
biotype    557  C     "N-Terminal LYS"     20
biotype    558  HN    "N-Terminal LYS"      6
biotype    559  O     "N-Terminal LYS"     74
biotype    560  HA    "N-Terminal LYS"      5
biotype    561  N     "N-Terminal LYD (NH2)"     -1
biotype    562  CA    "N-Terminal LYD (NH2)"     -1
biotype    563  C     "N-Terminal LYD (NH2)"     -1
biotype    564  HN    "N-Terminal LYD (NH2)"     -1
biotype    565  O     "N-Terminal LYD (NH2)"     -1
biotype    566  HA    "N-Terminal LYD (NH2)"     -1
biotype    567  N     "N-Terminal ARG"     65
biotype    568  CA    "N-Terminal ARG"     24
biotype    569  C     "N-Terminal ARG"     20
biotype    570  HN    "N-Terminal ARG"      6
biotype    571  O     "N-Terminal ARG"     74
biotype    572  HA    "N-Terminal ARG"      5
biotype    573  N     "N-Terminal ORN"     65
biotype    574  CA    "N-Terminal ORN"     24
biotype    575  C     "N-Terminal ORN"     20
biotype    576  HN    "N-Terminal ORN"      6
biotype    577  O     "N-Terminal ORN"     74
biotype    578  HA    "N-Terminal ORN"      5
biotype    579  N     "N-Terminal AIB"     65
biotype    580  CA    "N-Terminal AIB"     62
biotype    581  C     "N-Terminal AIB"     20
biotype    582  HN    "N-Terminal AIB"      6
biotype    583  O     "N-Terminal AIB"     74
biotype    584  N     "C-Terminal GLY"     63
biotype    585  CA    "C-Terminal GLY"     28
biotype    586  C     "C-Terminal GLY"     22
biotype    587  HN    "C-Terminal GLY"      3
biotype    588  OXT   "C-Terminal GLY"     79
biotype    589  HA    "C-Terminal GLY"      4
biotype    590  N     "C-Terminal ALA"     63
biotype    591  CA    "C-Terminal ALA"     23
biotype    592  C     "C-Terminal ALA"     22
biotype    593  HN    "C-Terminal ALA"      3
biotype    594  OXT   "C-Terminal ALA"     79
biotype    595  HA    "C-Terminal ALA"      4
biotype    596  N     "C-Terminal VAL"     63
biotype    597  CA    "C-Terminal VAL"     23
biotype    598  C     "C-Terminal VAL"     22
biotype    599  HN    "C-Terminal VAL"      3
biotype    600  OXT   "C-Terminal VAL"     79
biotype    601  HA    "C-Terminal VAL"      4
biotype    602  N     "C-Terminal LEU"     63
biotype    603  CA    "C-Terminal LEU"     23
biotype    604  C     "C-Terminal LEU"     22
biotype    605  HN    "C-Terminal LEU"      3
biotype    606  OXT   "C-Terminal LEU"     79
biotype    607  HA    "C-Terminal LEU"      4
biotype    608  N     "C-Terminal ILE"     63
biotype    609  CA    "C-Terminal ILE"     23
biotype    610  C     "C-Terminal ILE"     22
biotype    611  HN    "C-Terminal ILE"      3
biotype    612  OXT   "C-Terminal ILE"     79
biotype    613  HA    "C-Terminal ILE"      4
biotype    614  N     "C-Terminal SER"     63
biotype    615  CA    "C-Terminal SER"     23
biotype    616  C     "C-Terminal SER"     22
biotype    617  HN    "C-Terminal SER"      3
biotype    618  OXT   "C-Terminal SER"     79
biotype    619  HA    "C-Terminal SER"      4
biotype    620  N     "C-Terminal THR"     63
biotype    621  CA    "C-Terminal THR"     23
biotype    622  C     "C-Terminal THR"     22
biotype    623  HN    "C-Terminal THR"      3
biotype    624  OXT   "C-Terminal THR"     79
biotype    625  HA    "C-Terminal THR"      4
biotype    626  N     "C-Terminal CYS (SH)"     63
biotype    627  CA    "C-Terminal CYS (SH)"     23
biotype    628  C     "C-Terminal CYS (SH)"     22
biotype    629  HN    "C-Terminal CYS (SH)"      3
biotype    630  OXT   "C-Terminal CYS (SH)"     79
biotype    631  HA    "C-Terminal CYS (SH)"      4
biotype    632  N     "C-Terminal CYX (SS)"     63
biotype    633  CA    "C-Terminal CYX (SS)"     23
biotype    634  C     "C-Terminal CYX (SS)"     22
biotype    635  HN    "C-Terminal CYX (SS)"      3
biotype    636  OXT   "C-Terminal CYX (SS)"     79
biotype    637  HA    "C-Terminal CYX (SS)"      4
biotype    638  N     "C-Terminal CYD (S-)"     -1
biotype    639  CA    "C-Terminal CYD (S-)"     -1
biotype    640  C     "C-Terminal CYD (S-)"     -1
biotype    641  HN    "C-Terminal CYD (S-)"     -1
biotype    642  OXT   "C-Terminal CYD (S-)"     -1
biotype    643  HA    "C-Terminal CYD (S-)"     -1
biotype    644  N     "C-Terminal PRO"     66
biotype    645  CA    "C-Terminal PRO"     30
biotype    646  C     "C-Terminal PRO"     22
biotype    647  OXT   "C-Terminal PRO"     79
biotype    648  HA    "C-Terminal PRO"      4
biotype    649  N     "C-Terminal PHE"     63
biotype    650  CA    "C-Terminal PHE"     23
biotype    651  C     "C-Terminal PHE"     22
biotype    652  HN    "C-Terminal PHE"      3
biotype    653  OXT   "C-Terminal PHE"     79
biotype    654  HA    "C-Terminal PHE"      4
biotype    655  N     "C-Terminal TYR"     63
biotype    656  CA    "C-Terminal TYR"     23
biotype    657  C     "C-Terminal TYR"     22
biotype    658  HN    "C-Terminal TYR"      3
biotype    659  OXT   "C-Terminal TYR"     79
biotype    660  HA    "C-Terminal TYR"      4
biotype    661  N     "C-Terminal TYD (O-)"     -1
biotype    662  CA    "C-Terminal TYD (O-)"     -1
biotype    663  C     "C-Terminal TYD (O-)"     -1
biotype    664  HN    "C-Terminal TYD (O-)"     -1
biotype    665  OXT   "C-Terminal TYD (O-)"     -1
biotype    666  HA    "C-Terminal TYD (O-)"     -1
biotype    667  N     "C-Terminal TRP"     63
biotype    668  CA    "C-Terminal TRP"     23
biotype    669  C     "C-Terminal TRP"     22
biotype    670  HN    "C-Terminal TRP"      3
biotype    671  OXT   "C-Terminal TRP"     79
biotype    672  HA    "C-Terminal TRP"      4
biotype    673  N     "C-Terminal HIS (+)"     63
biotype    674  CA    "C-Terminal HIS (+)"     23
biotype    675  C     "C-Terminal HIS (+)"     22
biotype    676  HN    "C-Terminal HIS (+)"      3
biotype    677  OXT   "C-Terminal HIS (+)"     79
biotype    678  HA    "C-Terminal HIS (+)"      4
biotype    679  N     "C-Terminal HIS (HD)"     63
biotype    680  CA    "C-Terminal HIS (HD)"     23
biotype    681  C     "C-Terminal HIS (HD)"     22
biotype    682  HN    "C-Terminal HIS (HD)"      3
biotype    683  OXT   "C-Terminal HIS (HD)"     79
biotype    684  HA    "C-Terminal HIS (HD)"      4
biotype    685  N     "C-Terminal HIS (HE)"     63
biotype    686  CA    "C-Terminal HIS (HE)"     23
biotype    687  C     "C-Terminal HIS (HE)"     22
biotype    688  HN    "C-Terminal HIS (HE)"      3
biotype    689  OXT   "C-Terminal HIS (HE)"     79
biotype    690  HA    "C-Terminal HIS (HE)"      4
biotype    691  N     "C-Terminal ASP"     63
biotype    692  CA    "C-Terminal ASP"     23
biotype    693  C     "C-Terminal ASP"     22
biotype    694  HN    "C-Terminal ASP"      3
biotype    695  OXT   "C-Terminal ASP"     79
biotype    696  HA    "C-Terminal ASP"      4
biotype    697  N     "C-Terminal ASH (COOH)"     -1
biotype    698  CA    "C-Terminal ASH (COOH)"     -1
biotype    699  C     "C-Terminal ASH (COOH)"     -1
biotype    700  HN    "C-Terminal ASH (COOH)"     -1
biotype    701  OXT   "C-Terminal ASH (COOH)"     -1
biotype    702  HA    "C-Terminal ASH (COOH)"     -1
biotype    703  N     "C-Terminal ASN"     63
biotype    704  CA    "C-Terminal ASN"     23
biotype    705  C     "C-Terminal ASN"     22
biotype    706  HN    "C-Terminal ASN"      3
biotype    707  OXT   "C-Terminal ASN"     79
biotype    708  HA    "C-Terminal ASN"      4
biotype    709  N     "C-Terminal GLU"     63
biotype    710  CA    "C-Terminal GLU"     23
biotype    711  C     "C-Terminal GLU"     22
biotype    712  HN    "C-Terminal GLU"      3
biotype    713  OXT   "C-Terminal GLU"     79
biotype    714  HA    "C-Terminal GLU"      4
biotype    715  N     "C-Terminal GLH (COOH)"     -1
biotype    716  CA    "C-Terminal GLH (COOH)"     -1
biotype    717  C     "C-Terminal GLH (COOH)"     -1
biotype    718  HN    "C-Terminal GLH (COOH)"     -1
biotype    719  OXT   "C-Terminal GLH (COOH)"     -1
biotype    720  HA    "C-Terminal GLH (COOH)"     -1
biotype    721  N     "C-Terminal GLN"     63
biotype    722  CA    "C-Terminal GLN"     23
biotype    723  C     "C-Terminal GLN"     22
biotype    724  HN    "C-Terminal GLN"      3
biotype    725  OXT   "C-Terminal GLN"     79
biotype    726  HA    "C-Terminal GLN"      4
biotype    727  N     "C-Terminal MET"     63
biotype    728  CA    "C-Terminal MET"     23
biotype    729  C     "C-Terminal MET"     22
biotype    730  HN    "C-Terminal MET"      3
biotype    731  OXT   "C-Terminal MET"     79
biotype    732  HA    "C-Terminal MET"      4
biotype    733  N     "C-Terminal LYS"     63
biotype    734  CA    "C-Terminal LYS"     23
biotype    735  C     "C-Terminal LYS"     22
biotype    736  HN    "C-Terminal LYS"      3
biotype    737  OXT   "C-Terminal LYS"     79
biotype    738  HA    "C-Terminal LYS"      4
biotype    739  N     "C-Terminal LYD (NH2)"     -1
biotype    740  CA    "C-Terminal LYD (NH2)"     -1
biotype    741  C     "C-Terminal LYD (NH2)"     -1
biotype    742  HN    "C-Terminal LYD (NH2)"     -1
biotype    743  OXT   "C-Terminal LYD (NH2)"     -1
biotype    744  HA    "C-Terminal LYD (NH2)"     -1
biotype    745  N     "C-Terminal ARG"     63
biotype    746  CA    "C-Terminal ARG"     23
biotype    747  C     "C-Terminal ARG"     22
biotype    748  HN    "C-Terminal ARG"      3
biotype    749  OXT   "C-Terminal ARG"     79
biotype    750  HA    "C-Terminal ARG"      4
biotype    751  N     "C-Terminal ORN"     63
biotype    752  CA    "C-Terminal ORN"     23
biotype    753  C     "C-Terminal ORN"     22
biotype    754  HN    "C-Terminal ORN"      3
biotype    755  OXT   "C-Terminal ORN"     79
biotype    756  HA    "C-Terminal ORN"      4
biotype    757  N     "C-Terminal AIB"     63
biotype    758  CA    "C-Terminal AIB"     62
biotype    759  C     "C-Terminal AIB"     22
biotype    760  HN    "C-Terminal AIB"      3
biotype    761  OXT   "C-Terminal AIB"     79
biotype    762  N     "Deprotonated N-Terminus"     -1
biotype    763  H     "Deprotonated N-Terminus"     -1
biotype    764  C     "Formyl N-Terminus"     -1
biotype    765  H     "Formyl N-Terminus"     -1
biotype    766  O     "Formyl N-Terminus"     -1
biotype    767  CH3   "Acetyl N-Terminus"     27
biotype    768  H     "Acetyl N-Terminus"      1
biotype    769  C     "Acetyl N-Terminus"     20
biotype    770  O     "Acetyl N-Terminus"     74
biotype    771  C     "Protonated C-Terminus"     -1
biotype    772  O     "Protonated C-Terminus"     -1
biotype    773  OH    "Protonated C-Terminus"     -1
biotype    774  HO    "Protonated C-Terminus"     -1
biotype    775  N     "Amide C-Terminus"     64
biotype    776  HN    "Amide C-Terminus"      3
biotype    777  N     "N-MeAmide C-Terminus"     63
biotype    778  HN    "N-MeAmide C-Terminus"      3
biotype    779  C     "N-MeAmide C-Terminus"     61
biotype    780  H     "N-MeAmide C-Terminus"      1
biotype   2001  O     "Water"    101
biotype   2002  H     "Water"     88
biotype   2003  EP    "Water"      0
biotype   2004  LI    "Lithium Ion"     -1
biotype   2005  NA    "Sodium Ion"    110
biotype   2006  K     "Potassium Ion"    113
biotype   2007  RB    "Rubidium Ion"     -1
biotype   2008  CS    "Cesium Ion"     -1
biotype   2009  MG    "Magnesium Ion"    111
biotype   2010  CA    "Calcium Ion"    114
biotype   2011  SR    "Strontium Ion"     -1
biotype   2012  BA    "Barium Ion"     -1
biotype   2013  F     "Fluoride Ion"     -1
biotype   2014  CL    "Chloride Ion"    112
biotype   2015  BR    "Bromide Ion"     -1
biotype   2016  I     "Iodide Ion"     -1
biotype   2017  ZN    "Zinc Ion"     -1

bond      1     10   330.00   1.1000
bond      1     11   340.00   1.0830
bond      1     12   317.13   1.1000
bond      1     13   309.00   1.1110
bond      1     14   309.00   1.1110
bond      1     15   322.00   1.1110
bond      1     17   309.00   1.1110
bond      1     18   309.00   1.1110
bond      1     21   330.00   1.0800
bond      1     45   367.60   1.0900
bond      1     47   300.00   1.1110
bond      2     11   340.00   1.0800
bond      2     21   350.00   1.0800
bond      3     24   440.00   0.9970
bond      3     25   480.00   1.0000
bond      3     29   466.00   1.0000
bond      3     31   453.00   1.0000
bond      3     32   465.00   0.9760
bond      3     35   545.00   0.9600
bond      3     42   330.00   1.1100
bond      4     13   330.00   1.0800
bond      4     14   330.00   1.0800
bond      4     15   330.00   1.0800
bond      4     16   330.00   1.0800
bond      5     24   405.00   0.9800
bond      5     25   460.00   1.0000
bond      5     26   403.00   1.0400
bond      5     28   460.00   1.0060
bond      5     33   455.00   1.0000
bond      6     19   375.00   1.0830
bond      6     20   340.00   1.0900
bond      7     20   333.00   1.0700
bond      8     19   365.00   1.0830
bond      9     37   275.00   1.3250
bond     10     10   600.00   1.3350
bond     10     13   250.00   1.4900
bond     10     14   250.00   1.4900
bond     10     15   250.00   1.4900
bond     10     16   250.00   1.4900
bond     10     24   370.00   1.3450
bond     10     27   260.00   1.3000
bond     10     33   463.00   1.3650
bond     10     34   620.00   1.2300
bond     10     44   450.00   1.3800
bond     11     11   305.00   1.3750
bond     11     14   230.00   1.4900
bond     11     15   230.00   1.4900
bond     11     21   350.00   1.3650
bond     11     22   305.00   1.3680
bond     11     32   270.00   1.3700
bond     11     35   334.30   1.4110
bond     11     36   525.00   1.2600
bond     12     13   200.00   1.5220
bond     12     14   200.00   1.5220
bond     12     15   200.00   1.5220
bond     12     16   250.00   1.4900
bond     12     25   430.00   1.3600
bond     12     34   650.00   1.2300
bond     12     36   525.00   1.2600
bond     12     52   750.00   1.2200
bond     13     13   222.50   1.5000
bond     13     14   222.50   1.5380
bond     13     15   222.50   1.5380
bond     13     24   320.00   1.4300
bond     13     26   200.00   1.4800
bond     13     35   428.00   1.4200
bond     13     42   200.00   1.5220
bond     14     14   222.50   1.5300
bond     14     15   222.50   1.5280
bond     14     19   229.63   1.5000
bond     14     21   230.00   1.5100
bond     14     24   320.00   1.4300
bond     14     25   240.00   1.4550
bond     14     26   200.00   1.4800
bond     14     33   261.00   1.4900
bond     14     35   428.00   1.4200
bond     14     36   450.00   1.3300
bond     14     37   198.00   1.8180
bond     14     38   214.00   1.8160
bond     14     42   200.00   1.5220
bond     14     44   230.00   1.4900
bond     14     48   365.00   1.5020
bond     15     15   222.50   1.5300
bond     15     19   229.63   1.5000
bond     15     24   320.00   1.4300
bond     15     25   240.00   1.4550
bond     15     26   200.00   1.4800
bond     15     33   261.00   1.4900
bond     15     35   428.00   1.4200
bond     15     36   450.00   1.3300
bond     15     37   240.00   1.8160
bond     15     38   214.00   1.8160
bond     15     42   200.00   1.5220
bond     15     44   230.00   1.4900
bond     15     47   190.00   1.5310
bond     15     48   383.00   1.5040
bond     15     53   340.00   1.4300
bond     16     17   222.50   1.5270
bond     16     27   320.00   1.4340
bond     16     28   320.00   1.4850
bond     16     42   200.00   1.4900
bond     17     17   222.50   1.5370
bond     17     18   222.50   1.5370
bond     18     27   320.00   1.4550
bond     18     28   320.00   1.5020
bond     19     19   410.00   1.3600
bond     19     29   400.00   1.3800
bond     19     30   400.00   1.3800
bond     19     31   380.00   1.3700
bond     20     29   400.00   1.3600
bond     20     30   400.00   1.3200
bond     20     31   380.00   1.3200
bond     21     22   350.00   1.4400
bond     22     22   360.00   1.4000
bond     22     32   270.00   1.3750
bond     30     56    65.00   2.2000
bond     35     42   230.00   1.4000
bond     38     38   173.00   2.0290
bond     39     48   360.50   1.1000
bond     40     49   365.00   1.1000
bond     41     51   450.00   0.9572
bond     42     52   750.00   1.2200
bond     42     53   150.00   1.3340
bond     43     44   299.80   1.4432
bond     43     45   360.00   1.3716
bond     43     50   377.20   1.3757
bond     44     44   340.70   1.3464
bond     46     54  1115.00   1.1280
bond     46     56   258.00   1.9000
bond     47     55   205.00   1.8360
bond     48     48   440.00   1.3400
bond     48     49   500.00   1.3420
bond     49     49   510.00   1.3300
bond     50     56   270.20   1.9580
bond     54     54   600.00   1.2300
bond     54     56   250.00   1.8000
bond     65     72   300.00   1.0800
bond     65     74   300.00   1.0800
bond     66     71   309.00   1.1110
bond     67     72   309.00   1.1110
bond     68     73   322.00   1.1110
bond     69     75   360.50   1.1000
bond     70     72   200.00   1.5220
bond     70     77   150.00   1.3340
bond     70     78   750.00   1.2200
bond     71     72   222.50   1.5380
bond     71     77   340.00   1.4300
bond     72     72   222.50   1.5300
bond     72     73   222.50   1.5280
bond     72     75   365.00   1.5020
bond     72     76   215.00   1.5100
bond     72     77   340.00   1.4300
bond     74     76   215.00   1.5100
bond     75     75   440.00   1.3400
bond     77     80   270.00   1.6000
bond     79     80   580.00   1.4800

charge      1   0.09000
charge      2   0.11500
charge      3   0.31000
charge      4   0.09000
charge      5   0.10000
charge      6   0.33000
charge      7   0.24000
charge      8   0.43000
charge      9   0.38000
charge     10   0.44000
charge     11   0.32000
charge     12   0.13000
charge     13   0.18000
charge     14   0.10000
charge     15   0.09000
charge     16   0.16000
charge     17   0.05000
charge     18   0.44000
charge     19   0.46000
charge     20   0.51000
charge     21  -0.11500
charge     22   0.34000
charge     23   0.07000
charge     24   0.21000
charge     25  -0.09000
charge     26  -0.18000
charge     27  -0.27000
charge     28  -0.02000
charge     29   0.13000
charge     30   0.02000
charge     31  -0.18000
charge     32   0.00000
charge     33   0.16000
charge     34   0.16000
charge     35   0.05000
charge     36   0.14000
charge     37  -0.11000
charge     38  -0.10000
charge     39  -0.05000
charge     40  -0.09000
charge     41  -0.08000
charge     42   0.19000
charge     43  -0.05000
charge     44   0.22000
charge     45   0.32000
charge     46   0.25000
charge     47   0.00000
charge     48   0.11000
charge     49   0.55000
charge     50  -0.03000
charge     51   0.03500
charge     52  -0.02000
charge     53   0.13000
charge     54  -0.28000
charge     55   0.62000
charge     56  -0.14000
charge     57  -0.22000
charge     58   0.21000
charge     59   0.20000
charge     60   0.64000
charge     61  -0.11000
charge     62   0.16000
charge     63  -0.47000
charge     64  -0.62000
charge     65  -0.30000
charge     66  -0.29000
charge     67  -0.07000
charge     68  -0.36000
charge     69  -0.70000
charge     70  -0.51000
charge     71  -0.61000
charge     72  -0.70000
charge     73  -0.80000
charge     74  -0.51000
charge     75  -0.55000
charge     76  -0.66000
charge     77  -0.54000
charge     78  -0.76000
charge     79  -0.67000
charge     80  -0.23000
charge     81  -0.09000
charge     82  -0.08000
charge     83   0.10000
charge     84   0.10000
charge     85   0.20000
charge     86   0.15000
charge     87   0.21000
charge     88   0.41700
charge     89   0.44000
charge     90   0.75000
charge     91  -0.21000
charge     92   0.12000
charge     93  -0.06000
charge     94  -0.10000
charge     95  -0.20000
charge     96   0.02100
charge     97  -0.23000
charge     98  -0.15000
charge     99  -0.42000
charge    100  -0.18000
charge    101  -0.83400
charge    102  -0.61000
charge    103  -0.55000
charge    104  -0.34000
charge    105  -0.02100
charge    106  -0.80000
charge    107   0.24000
charge    108   0.00000
charge    109   0.00000
charge    110   1.00000
charge    111   2.00000
charge    112  -1.00000
charge    113   1.00000
charge    114   2.00000
charge    115   2.00000
charge    116   0.25000
charge    117   0.09000
charge    118   0.09000
charge    119   0.09000
charge    120   0.15000
charge    121   0.63000
charge    122   0.04000
charge    123  -0.05000
charge    124  -0.08000
charge    125  -0.18000
charge    126  -0.27000
charge    127  -0.08000
charge    128  -0.10000
charge    129  -0.35000
charge    130  -0.15000
charge    131  -0.60000
charge    132  -0.34000
charge    133  -0.52000
charge    134  -0.57000
charge    135  -0.78000
charge    136   1.50000

improper     1     1    10    10  20.000   0.000
improper    45     1    43    43  29.400   0.000
improper     3     3    10    25   8.000   0.000
improper     3     3    12    25   8.000   0.000
improper    24    10    13     3  20.000   0.000
improper    24    10    14     3  20.000   0.000
improper    24    10    15     3  20.000   0.000
improper    27    10    16    18   0.000   0.000
improper    10    10    44     1  20.000   0.000
improper    10    13    24    34 120.000   0.000
improper    10    13    25    34  90.000   0.000
improper    10    13    27    34 120.000   0.000
improper    36    13    36    12  96.000   0.000
improper    10    14    24    34 120.000   0.000
improper    10    14    25    34  90.000   0.000
improper    12    14    25    34  90.000   0.000
improper    10    14    27    34 120.000   0.000
improper    42    14    35    52 100.000   0.000
improper    36    14    36    12  96.000   0.000
improper    10    15    24    34 120.000   0.000
improper    10    15    25    34  90.000   0.000
improper    10    15    27    34 120.000   0.000
improper    10    16    24    34 120.000   0.000
improper    10    16    25    34  90.000   0.000
improper    10    16    27    34 120.000   0.000
improper     3    19    20    29   0.900   0.000
improper     3    19    20    31   2.400   0.000
improper    19    19    29     8   1.000   0.000
improper    19    19    30     8   1.000   0.000
improper     6    29    30    20   1.000   0.000
improper    10    33    33    33  40.000   0.000
improper    40    40    49    49   3.000   0.000
improper    50    43    43    56 137.400   0.000
improper    44    43    44    10  90.000   0.000
improper    44    43    44    14  90.000   0.000
improper    44    43    44    15  90.000   0.000
improper    43    44    45    50  32.700   0.000
improper    78    72    77    70 100.000   0.000

torsion     1    10    10     1   4.000 180.000 2
torsion     1    10    10    44   4.000 180.000 2
torsion    24    10    13     4   0.000   0.000 1
torsion    24    10    13    13   0.000   0.000 1
torsion    24    10    13    14   0.000   0.000 1
torsion    24    10    13    15   0.000   0.000 1
torsion    24    10    13    24   0.600   0.000 1
torsion    24    10    13    26   0.600   0.000 1
torsion    27    10    13     4   0.000   0.000 1
torsion    27    10    13    13   0.000   0.000 1
torsion    27    10    13    14   0.000   0.000 1
torsion    27    10    13    15   0.000   0.000 1
torsion    27    10    13    24   0.400   0.000 1
torsion    27    10    13    26   0.400   0.000 1
torsion    34    10    13     4   0.000   0.000 1
torsion    34    10    13    13   1.400   0.000 1
torsion    34    10    13    14   1.400   0.000 1
torsion    34    10    13    15   1.400   0.000 1
torsion    34    10    13    24   0.000   0.000 1
torsion    34    10    13    26   0.000   0.000 1
torsion    24    10    14     1   0.000   0.000 1
torsion    24    10    14     4   0.000   0.000 1
torsion    24    10    14    14   0.000   0.000 1
torsion    24    10    14    24   0.600   0.000 1
torsion    24    10    14    26   0.400   0.000 1
torsion    27    10    14     4   0.000   0.000 1
torsion    27    10    14    24   0.400   0.000 1
torsion    27    10    14    26   0.400   0.000 1
torsion    34    10    14     1   0.000   0.000 1
torsion    34    10    14     4   0.000   0.000 1
torsion    34    10    14    14   1.400   0.000 1
torsion    34    10    14    24   0.000   0.000 1
torsion    34    10    14    26   0.000   0.000 1
torsion    24    10    15     1   0.000   0.000 1
torsion    27    10    15     1   0.000   0.000 1
torsion    34    10    15     1   0.000   0.000 1
torsion    24    10    16     4   0.400 180.000 1   0.600   0.000 2
torsion    24    10    16    17   0.400   0.000 1   0.600   0.000 2
torsion    24    10    16    27   0.300   0.000 1  -0.300   0.000 4
torsion    24    10    16    28   0.300   0.000 1
torsion    27    10    16     4   0.400 180.000 1   0.600   0.000 2
torsion    27    10    16    17   0.400   0.000 1   0.600   0.000 2
torsion    27    10    16    27   0.300   0.000 1  -0.300   0.000 4
torsion    27    10    16    28   0.300   0.000 1
torsion    34    10    16     4   0.400   0.000 1   0.600   0.000 2
torsion    34    10    16    17   0.400 180.000 1   0.600   0.000 2
torsion    34    10    16    27  -0.300   0.000 4
torsion    34    10    16    28   0.000   0.000 1
torsion    13    10    24     3   2.500 180.000 2
torsion    13    10    24    13   1.600   0.000 1   2.500 180.000 2
torsion    13    10    24    14   1.600   0.000 1   2.500 180.000 2
torsion    13    10    24    15   1.600   0.000 1   2.500 180.000 2
torsion    14    10    24     3   2.500 180.000 2
torsion    14    10    24    13   1.600   0.000 1   2.500 180.000 2
torsion    14    10    24    14   1.600   0.000 1   2.500 180.000 2
torsion    14    10    24    15   1.600   0.000 1   2.500 180.000 2
torsion    15    10    24     3   2.500 180.000 2
torsion    15    10    24    13   1.600   0.000 1   2.500 180.000 2
torsion    15    10    24    14   1.600   0.000 1   2.500 180.000 2
torsion    15    10    24    15   1.600   0.000 1   2.500 180.000 2
torsion    16    10    24     3   2.500 180.000 2
torsion    16    10    24    13   1.600   0.000 1   2.500 180.000 2
torsion    16    10    24    14   1.600   0.000 1   2.500 180.000 2
torsion    16    10    24    15   1.600   0.000 1   2.500 180.000 2
torsion    34    10    24     3   2.500 180.000 2
torsion    34    10    24    13   2.500 180.000 2
torsion    34    10    24    14   2.500 180.000 2
torsion    34    10    24    15   2.500 180.000 2
torsion    13    10    27    16   2.750 180.000 2   0.300   0.000 4
torsion    13    10    27    18   2.750 180.000 2   0.300   0.000 4
torsion    14    10    27    16   2.750 180.000 2   0.300   0.000 4
torsion    14    10    27    18   2.750 180.000 2   0.300   0.000 4
torsion    15    10    27    16   2.750 180.000 2   0.300   0.000 4
torsion    15    10    27    18   2.750 180.000 2   0.300   0.000 4
torsion    16    10    27    16   2.750 180.000 2   0.300   0.000 4
torsion    16    10    27    18   2.750 180.000 2   0.300   0.000 4
torsion    34    10    27    16   2.750 180.000 2   0.300   0.000 4
torsion    34    10    27    18   2.750 180.000 2   0.300   0.000 4
torsion    33    10    33     5   2.250 180.000 2
torsion    33    10    33    14   2.250 180.000 2
torsion     1    10    44    43   3.000 180.000 2
torsion     1    10    44    44   3.000 180.000 2
torsion    10    10    44    43   3.000 180.000 2
torsion    10    10    44    44   3.000 180.000 2
torsion     1    11    11     1   2.500 180.000 2
torsion     1    11    11    11   3.500 180.000 2
torsion     1    11    11    22   3.500 180.000 2
torsion     2    11    11     2   2.400 180.000 2
torsion     2    11    11    11   4.200 180.000 2
torsion     2    11    11    14   4.200 180.000 2
torsion     2    11    11    15   4.200 180.000 2
torsion     2    11    11    22   3.000 180.000 2
torsion     2    11    11    35   4.200 180.000 2
torsion     2    11    11    36   4.200 180.000 2
torsion    11    11    11    11   3.100 180.000 2
torsion    11    11    11    14   3.100 180.000 2
torsion    11    11    11    15   3.100 180.000 2
torsion    11    11    11    22   3.100 180.000 2
torsion    11    11    11    35   3.100 180.000 2
torsion    11    11    11    36   3.100 180.000 2
torsion    11    11    14     1   0.000   0.000 1
torsion    11    11    14    13   0.230 180.000 2
torsion    11    11    14    15   0.230 180.000 2
torsion     1    11    21     1   1.200 180.000 2
torsion     1    11    21    14   1.200 180.000 2
torsion     1    11    21    22   1.200 180.000 2
torsion     2    11    21     2   1.000 180.000 2
torsion     2    11    21    14   1.200 180.000 2
torsion     2    11    21    22   2.000 180.000 2
torsion    22    11    21     1   1.200 180.000 2
torsion    32    11    21     1   3.500 180.000 2
torsion    32    11    21     2   3.500 180.000 2
torsion    32    11    21    14   3.500 180.000 2
torsion    32    11    21    22   4.000 180.000 2
torsion     1    11    22    21   4.000 180.000 2
torsion     1    11    22    22   3.000 180.000 2
torsion     1    11    22    32   4.000 180.000 2
torsion     2    11    22    21   3.000 180.000 2
torsion     2    11    22    22   3.000 180.000 2
torsion     2    11    22    32   3.000 180.000 2
torsion    11    11    22    21   3.000 180.000 2
torsion    11    11    22    22   3.100 180.000 2
torsion    11    11    22    32   2.800 180.000 2
torsion     1    11    32     3   1.000 180.000 2
torsion     1    11    32    22   3.000 180.000 2
torsion     2    11    32     3   0.400 180.000 2
torsion     2    11    32    22   2.000 180.000 2
torsion    21    11    32     3   0.800 180.000 2
torsion    21    11    32    22   5.000 180.000 2
torsion    11    11    35     3   0.990 180.000 2
torsion    25    12    13    26   0.400   0.000 1   0.050 180.000 6
torsion    36    12    13     4   0.050 180.000 6
torsion    36    12    13    13   0.050 180.000 6
torsion    36    12    13    14   0.050 180.000 6
torsion    36    12    13    15   0.050 180.000 6
torsion    36    12    13    24   0.050 180.000 6
torsion    36    12    13    26   3.200 180.000 2   0.050 180.000 6
torsion    25    12    14     1   0.000   0.000 1
torsion    25    12    14    13   0.050 180.000 6
torsion    25    12    14    14   0.050 180.000 6
torsion    25    12    14    26   0.400   0.000 1   0.050 180.000 6
torsion    34    12    14     1   0.000   0.000 1
torsion    34    12    14    13   0.050 180.000 6
torsion    34    12    14    14   0.050 180.000 6
torsion    36    12    14     1   0.050 180.000 6
torsion    36    12    14     4   0.050 180.000 6
torsion    36    12    14    13   0.050 180.000 6
torsion    36    12    14    14   0.050 180.000 6
torsion    36    12    14    24   0.050 180.000 6
torsion    36    12    14    26   3.200 180.000 2   0.050 180.000 6
torsion    25    12    16     4   0.400 180.000 1   0.600   0.000 2
torsion    25    12    16    17   0.400   0.000 1   0.600   0.000 2
torsion    25    12    16    27   0.300   0.000 1  -0.300   0.000 4
torsion    25    12    16    28   0.300   0.000 1
torsion    34    12    16     4   0.400   0.000 1   0.600   0.000 2
torsion    34    12    16    17   0.400 180.000 1   0.600   0.000 2
torsion    34    12    16    27  -0.300   0.000 4
torsion    36    12    16     4   0.160   0.000 3
torsion    36    12    16    17   0.160   0.000 3
torsion    36    12    16    27   0.160   0.000 3
torsion    36    12    16    28   0.160   0.000 3
torsion     1    12    25     3   1.400 180.000 2
torsion    13    12    25     3   0.000   0.000 1
torsion    14    12    25     3   0.000   0.000 1
torsion    15    12    25     3   0.000   0.000 1
torsion    16    12    25     3   0.000   0.000 1
torsion    34    12    25     3   1.400 180.000 2
torsion     1    13    13     4   0.200   0.000 3
torsion     1    13    13    10   0.200   0.000 3
torsion     1    13    13    12   0.200   0.000 3
torsion     1    13    13    24   0.200   0.000 3
torsion     1    13    13    26   0.200   0.000 3
torsion     4    13    13    14   0.200   0.000 3
torsion     4    13    13    15   0.200   0.000 3
torsion     4    13    13    35   0.200   0.000 3
torsion    10    13    13    14   0.200   0.000 3
torsion    10    13    13    15   0.200   0.000 3
torsion    10    13    13    35   0.200   0.000 3
torsion    12    13    13    14   0.200   0.000 3
torsion    12    13    13    15   0.200   0.000 3
torsion    12    13    13    35   0.200   0.000 3
torsion    14    13    13    24   0.200   0.000 3
torsion    14    13    13    26   0.200   0.000 3
torsion    15    13    13    24   0.200   0.000 3
torsion    15    13    13    26   0.200   0.000 3
torsion    24    13    13    35   0.200   0.000 3
torsion    26    13    13    35   0.200   0.000 3
torsion     1    13    14     1   0.200   0.000 3
torsion     1    13    14    11   0.040   0.000 3
torsion     1    13    14    13   0.200   0.000 3
torsion     1    13    14    15   0.200   0.000 3
torsion     4    13    14     1   0.200   0.000 3
torsion     4    13    14    11   0.200   0.000 3
torsion     4    13    14    12   0.200   0.000 3
torsion     4    13    14    13   0.200   0.000 3
torsion     4    13    14    14   0.200   0.000 3
torsion     4    13    14    19   0.200   0.000 3
torsion     4    13    14    21   0.200   0.000 3
torsion     4    13    14    35   0.200   0.000 3
torsion     4    13    14    37   0.200   0.000 3
torsion     4    13    14    38   0.200   0.000 3
torsion    10    13    14     1   0.200   0.000 3
torsion    10    13    14    11   0.040   0.000 3
torsion    10    13    14    12   0.200   0.000 3
torsion    10    13    14    13   0.200   0.000 3
torsion    10    13    14    14   0.200   0.000 3
torsion    10    13    14    19   0.200   0.000 3
torsion    10    13    14    21   0.200   0.000 3
torsion    10    13    14    35   0.200   0.000 3
torsion    10    13    14    37   0.200   0.000 3
torsion    10    13    14    38   0.200   0.000 3
torsion    12    13    14     1   0.200   0.000 3
torsion    12    13    14    11   0.040   0.000 3
torsion    12    13    14    12   0.200   0.000 3
torsion    12    13    14    13   0.200   0.000 3
torsion    12    13    14    14   0.200   0.000 3
torsion    12    13    14    19   0.200   0.000 3
torsion    12    13    14    21   0.200   0.000 3
torsion    12    13    14    35   0.200   0.000 3
torsion    12    13    14    37   0.200   0.000 3
torsion    12    13    14    38   0.200   0.000 3
torsion    13    13    14     1   0.200   0.000 3
torsion    13    13    14    15   0.200   0.000 3
torsion    15    13    14     1   0.200   0.000 3
torsion    15    13    14    13   0.200   0.000 3
torsion    15    13    14    15   0.200   0.000 3
torsion    24    13    14     1   0.200   0.000 3
torsion    24    13    14    11   0.200   0.000 3
torsion    24    13    14    12   0.200   0.000 3
torsion    24    13    14    13   0.200   0.000 3
torsion    24    13    14    14   0.200   0.000 3
torsion    24    13    14    19   0.200   0.000 3
torsion    24    13    14    21   0.200   0.000 3
torsion    24    13    14    35   0.200   0.000 3
torsion    24    13    14    37   0.200   0.000 3
torsion    24    13    14    38   0.200   0.000 3
torsion    26    13    14     1   0.200   0.000 3
torsion    26    13    14    11   0.200   0.000 3
torsion    26    13    14    12   0.200   0.000 3
torsion    26    13    14    13   0.200   0.000 3
torsion    26    13    14    14   0.200   0.000 3
torsion    26    13    14    19   0.200   0.000 3
torsion    26    13    14    21   0.200   0.000 3
torsion    26    13    14    35   0.200   0.000 3
torsion    26    13    14    37   0.200   0.000 3
torsion    26    13    14    38   0.200   0.000 3
torsion    27    13    14    11   0.040   0.000 3
torsion     1    13    15     1   0.200   0.000 3
torsion     4    13    15     1   0.200   0.000 3
torsion    10    13    15     1   0.200   0.000 3
torsion    12    13    15     1   0.200   0.000 3
torsion    13    13    15     1   0.200   0.000 3
torsion    14    13    15     1   0.200   0.000 3
torsion    15    13    15     1   0.200   0.000 3
torsion    24    13    15     1   0.200   0.000 3
torsion    25    13    15     1   0.200   0.000 3
torsion    26    13    15     1   0.200   0.000 3
torsion    35    13    15     1   0.200   0.000 3
torsion     4    13    24     3   0.000   0.000 1
torsion     4    13    24    10   0.000   0.000 1
torsion    10    13    24     3   0.000   0.000 1
torsion    10    13    24    10   0.200 180.000 1
torsion    12    13    24     3   0.000   0.000 1
torsion    12    13    24    10   0.200 180.000 1
torsion    13    13    24     3   0.000   0.000 1
torsion    13    13    24    10   1.800   0.000 1
torsion    14    13    24     3   0.000   0.000 1
torsion    14    13    24    10   1.800   0.000 1
torsion    15    13    24     3   0.000   0.000 1
torsion    15    13    24    10   1.800   0.000 1
torsion    42    13    24     3   0.000   0.000 1
torsion    42    13    24    10   0.200 180.000 1
torsion     4    13    26     5   0.100   0.000 3
torsion    10    13    26     5   0.100   0.000 3
torsion    12    13    26     5   0.100   0.000 3
torsion    13    13    26     5   0.100   0.000 3
torsion    14    13    26     5   0.100   0.000 3
torsion    15    13    26     5   0.100   0.000 3
torsion     1    13    35     3   0.140   0.000 3
torsion    13    13    35     3   1.330   0.000 1   0.180   0.000 2   0.320   0.000 3
torsion    15    13    35     3   1.330   0.000 1   0.180   0.000 2   0.320   0.000 3
torsion     1    14    14     1   0.195   0.000 3
torsion     1    14    14    12   0.195   0.000 3
torsion     1    14    14    13   0.195   0.000 3
torsion     1    14    14    14   0.195   0.000 3
torsion     1    14    14    15   0.195   0.000 3
torsion     1    14    14    26   0.195   0.000 3
torsion     1    14    14    33   0.195   0.000 3
torsion     1    14    14    37   0.010   0.000 3
torsion     1    14    14    38   0.010   0.000 3
torsion     1    14    14    44   0.195   0.000 3
torsion    12    14    14    13   0.195   0.000 3
torsion    12    14    14    44   0.195   0.000 3
torsion    13    14    14    14   0.195   0.000 3
torsion    13    14    14    37   0.195   0.000 3
torsion    14    14    14    14   0.150   0.000 1   0.195   0.000 3
torsion    14    14    14    15   0.150   0.000 1   0.195   0.000 3
torsion    14    14    14    26   0.195   0.000 3
torsion    14    14    14    33   0.195   0.000 3
torsion    15    14    14    15   0.150   0.000 1   0.195   0.000 3
torsion     1    14    15     1   0.160   0.000 3
torsion    11    14    15     1   0.040   0.000 3
torsion    13    14    15     1   0.160   0.000 3
torsion    14    14    15     1   0.160   0.000 3
torsion     1    14    19    19   0.000   0.000 1
torsion     1    14    19    29   0.190   0.000 3
torsion     1    14    19    30   0.190   0.000 3
torsion     1    14    19    31   0.190   0.000 3
torsion    13    14    19    19   0.200   0.000 1   0.270   0.000 2
torsion    13    14    19    29   0.190   0.000 3
torsion    13    14    19    30   0.190   0.000 3
torsion    13    14    19    31   0.190   0.000 3
torsion    14    14    19    19   0.400   0.000 1
torsion    14    14    19    29   0.190   0.000 3
torsion    14    14    19    30   0.190   0.000 3
torsion    14    14    19    31   0.190   0.000 3
torsion    15    14    19    19   0.200   0.000 1   0.270   0.000 2
torsion    15    14    19    29   0.190   0.000 3
torsion    15    14    19    30   0.190   0.000 3
torsion    15    14    19    31   0.190   0.000 3
torsion     1    14    21    11   0.250 180.000 2
torsion     1    14    21    22   0.250 180.000 2
torsion    13    14    21    11   0.230 180.000 2
torsion    13    14    21    22   0.230 180.000 2
torsion    15    14    21    11   0.230 180.000 2
torsion    15    14    21    22   0.230 180.000 2
torsion     1    14    24     3   0.000   0.000 1
torsion     1    14    24    10   0.000   0.000 1
torsion     4    14    24     3   0.000   0.000 1
torsion     4    14    24    10   0.000   0.000 1
torsion    10    14    24     3   0.000   0.000 1
torsion    10    14    24    10   0.200 180.000 1
torsion    12    14    24     3   0.000   0.000 1
torsion    12    14    24    10   0.200 180.000 1
torsion    14    14    24     3   0.000   0.000 1
torsion    14    14    24    10   1.800   0.000 1
torsion    15    14    24     3   0.000   0.000 1
torsion    42    14    24     3   0.000   0.000 1
torsion    42    14    24    10   0.200 180.000 1
torsion     4    14    25     5   0.110   0.000 3
torsion    42    14    25     5   0.110   0.000 3
torsion     1    14    26     5   0.100   0.000 3
torsion     4    14    26     5   0.100   0.000 3
torsion    10    14    26     5   0.100   0.000 3
torsion    12    14    26     5   0.100   0.000 3
torsion    14    14    26     5   0.100   0.000 3
torsion     1    14    33     5   0.000   0.000 1
torsion     1    14    33    10   0.000   0.000 1
torsion    14    14    33     5   0.000   0.000 1
torsion    14    14    33    10   0.000   0.000 1
torsion     1    14    35     3   0.140   0.000 3
torsion    13    14    35     3   1.300   0.000 1   0.300   0.000 2   0.420   0.000 3
torsion    14    14    35     3   1.300   0.000 1   0.300   0.000 2   0.420   0.000 3
torsion    15    14    35     3   1.300   0.000 1   0.300   0.000 2   0.420   0.000 3
torsion     1    14    37     9   0.200   0.000 3
torsion     1    14    37    15   0.280   0.000 3
torsion    13    14    37     9   0.240   0.000 1   0.150   0.000 2   0.270   0.000 3
torsion    14    14    37    15   0.240 180.000 1   0.370   0.000 3
torsion    15    14    37     9   0.240   0.000 1   0.150   0.000 2   0.270   0.000 3
torsion    15    14    37    15   0.240 180.000 1   0.370   0.000 3
torsion     1    14    38    38   0.158   0.000 3
torsion    13    14    38    38   0.310   0.000 3
torsion    14    14    38    38   0.310   0.000 3
torsion     1    14    44    43   0.000   0.000 1
torsion     1    14    44    44   0.000   0.000 1
torsion    14    14    44    43   0.000   0.000 1
torsion    14    14    44    44   0.000   0.000 1
torsion     1    14    48    39   0.870   0.000 3
torsion     1    14    48    49   0.120   0.000 3
torsion    15    14    48    39   0.120   0.000 3
torsion    15    14    48    49   0.500   0.000 3
torsion     1    15    19    19   0.000   0.000 1
torsion     1    15    19    29   0.190   0.000 3
torsion     1    15    19    30   0.190   0.000 3
torsion     1    15    19    31   0.190   0.000 3
torsion     1    15    24     3   0.000   0.000 1
torsion     1    15    24    10   0.000   0.000 1
torsion     4    15    24     3   0.000   0.000 1
torsion     4    15    24    10   0.000   0.000 1
torsion     1    15    37     9   0.200   0.000 3
torsion     1    15    37    14   0.280   0.000 3
torsion     1    15    38    38   0.158   0.000 3
torsion     1    15    44    43   0.000   0.000 1
torsion     1    15    44    44   0.000   0.000 1
torsion     1    15    47     1   0.160   0.000 3
torsion     1    15    47    55   0.150   0.000 3
torsion     1    15    48    39   0.340   0.000 3
torsion     1    15    48    48   0.030   0.000 3
torsion     1    15    48    49   0.050 180.000 3
torsion     4    16    17     1   0.140   0.000 3
torsion     4    16    17    17   0.140   0.000 3
torsion    10    16    17     1   0.140   0.000 3
torsion    10    16    17    17   0.140   0.000 3
torsion    12    16    17     1   0.140   0.000 3
torsion    12    16    17    17   0.140   0.000 3
torsion    27    16    17     1   0.140   0.000 3
torsion    27    16    17    17   0.140   0.000 3
torsion    28    16    17     1   0.140   0.000 3
torsion    28    16    17    17   0.140   0.000 3
torsion     4    16    27    10   0.800   0.000 3
torsion     4    16    27    18   0.100   0.000 3
torsion    10    16    27    10   0.800   0.000 3
torsion    10    16    27    18   0.100   0.000 3
torsion    12    16    27    10   0.800   0.000 3
torsion    12    16    27    18   0.100   0.000 3
torsion    17    16    27    10   0.800   0.000 3
torsion    17    16    27    18   0.100   0.000 3
torsion    42    16    27    10   0.000 180.000 1
torsion     4    16    28     5   0.080   0.000 3
torsion     4    16    28    18   0.080   0.000 3
torsion    10    16    28     5   0.080   0.000 3
torsion    10    16    28    18   0.080   0.000 3
torsion    12    16    28     5   0.080   0.000 3
torsion    12    16    28    18   0.080   0.000 3
torsion    17    16    28     5   0.080   0.000 3
torsion    17    16    28    18   0.080   0.000 3
torsion    42    16    28     5   0.080   0.000 3
torsion    42    16    28    18   0.080   0.000 3
torsion     1    17    17     1   0.160   0.000 3
torsion     1    17    17    16   0.160   0.000 3
torsion     1    17    17    18   0.160   0.000 3
torsion    16    17    17    18   0.160   0.000 3
torsion     1    17    18     1   0.140   0.000 3
torsion     1    17    18    27   0.140   0.000 3
torsion     1    17    18    28   0.140   0.000 3
torsion    17    17    18     1   0.140   0.000 3
torsion    17    17    18    27   0.140   0.000 3
torsion    17    17    18    28   0.140   0.000 3
torsion     1    18    27    10   0.000   0.000 1
torsion     1    18    27    16   0.100   0.000 3
torsion    17    18    27    10   0.000   0.000 1
torsion    17    18    27    16   0.100   0.000 3
torsion     1    18    28     5   0.080   0.000 3
torsion     1    18    28    16   0.080   0.000 3
torsion    17    18    28     5   0.080   0.000 3
torsion    17    18    28    16   0.080   0.000 3
torsion     6    19    19     6   1.000 180.000 2
torsion     6    19    19    14   1.000 180.000 2
torsion     6    19    19    15   1.000 180.000 2
torsion     6    19    19    31   2.500 180.000 2
torsion     8    19    19     8   2.000 180.000 2
torsion     8    19    19    14   2.000 180.000 2
torsion     8    19    19    15   2.000 180.000 2
torsion     8    19    19    29   3.000 180.000 2
torsion     8    19    19    30   3.000 180.000 2
torsion    14    19    19    29   3.000 180.000 2
torsion    14    19    19    30   3.000 180.000 2
torsion    14    19    19    31   2.500 180.000 2
torsion    15    19    19    29   3.000 180.000 2
torsion    15    19    19    30   3.000 180.000 2
torsion    15    19    19    31   2.500 180.000 2
torsion    29    19    19    30  14.000 180.000 2
torsion    31    19    19    31  12.000 180.000 2
torsion     8    19    29     3   1.000 180.000 2
torsion     8    19    29    20   3.000 180.000 2
torsion    14    19    29     3   1.000 180.000 2
torsion    14    19    29    20   3.000 180.000 2
torsion    15    19    29     3   1.000 180.000 2
torsion    15    19    29    20   3.000 180.000 2
torsion    19    19    29     3   1.000 180.000 2
torsion    19    19    29    20  14.000 180.000 2
torsion     8    19    30    20   3.000 180.000 2
torsion    14    19    30    20   3.000 180.000 2
torsion    19    19    30    20  14.000 180.000 2
torsion     6    19    31     3   3.000 180.000 2
torsion     6    19    31    20   2.500 180.000 2
torsion    14    19    31     3   3.000 180.000 2
torsion    14    19    31    20   2.500 180.000 2
torsion    15    19    31     3   3.000 180.000 2
torsion    19    19    31     3   1.400 180.000 2
torsion    19    19    31    20  12.000 180.000 2
torsion     6    20    29     3   1.000 180.000 2
torsion     6    20    29    19   3.000 180.000 2
torsion    30    20    29     3   1.000 180.000 2
torsion    30    20    29    19  14.000 180.000 2
torsion     6    20    30    19   3.000 180.000 2
torsion    29    20    30    19  14.000 180.000 2
torsion     7    20    31     3   0.000   0.000 1
torsion     7    20    31    19   3.000 180.000 2
torsion    31    20    31     3   1.400 180.000 2
torsion    31    20    31    19  12.000 180.000 2
torsion     1    21    22    11   3.000 180.000 2
torsion     1    21    22    22   3.000 180.000 2
torsion     2    21    22    11   2.800 180.000 2
torsion     2    21    22    22   2.800 180.000 2
torsion    11    21    22    11   3.000 180.000 2
torsion    11    21    22    22   4.000 180.000 2
torsion    14    21    22    11   3.000 180.000 2
torsion    14    21    22    22   3.000 180.000 2
torsion    11    22    22    11   3.100 180.000 2
torsion    11    22    22    21  10.000 180.000 2
torsion    11    22    22    32  10.000 180.000 2
torsion    21    22    22    32   5.000 180.000 2
torsion    11    22    32     3   0.800 180.000 2
torsion    11    22    32    11   3.000 180.000 2
torsion    22    22    32     3   0.800 180.000 2
torsion    22    22    32    11   5.000 180.000 2
torsion     3    35    42    14   2.050 180.000 2
torsion     3    35    42    15   2.050 180.000 2
torsion     3    35    42    52   2.050 180.000 2
torsion    14    38    38    14   1.000   0.000 1   4.100   0.000 2   0.900   0.000 3
torsion    15    38    38    15   1.000   0.000 1   4.100   0.000 2   0.900   0.000 3
torsion    52    42    53    14   0.965 180.000 1   3.850 180.000 2
torsion    52    42    53    15   0.965 180.000 1   3.850 180.000 2
torsion    45    43    44    10   0.000   0.000 1
torsion    45    43    44    14   0.000   0.000 1
torsion    45    43    44    15   0.000   0.000 1
torsion    45    43    44    44   0.000   0.000 1
torsion    50    43    44    10   0.000   0.000 1
torsion    50    43    44    14   0.000   0.000 1
torsion    50    43    44    15   0.000   0.000 1
torsion    50    43    44    44  20.300 180.000 2
torsion    44    43    45     1   0.000   0.000 1
torsion    44    43    45    43   0.000   0.000 1
torsion    50    43    45     1   0.000   0.000 1
torsion    50    43    45    43   9.150 180.000 2
torsion    44    43    50    43   0.000   0.000 1
torsion    44    43    50    56   0.000   0.000 1
torsion    45    43    50    43   0.000   0.000 1
torsion    45    43    50    56   0.000   0.000 1
torsion    10    44    44    15   0.000   0.000 1
torsion    10    44    44    43   0.000   0.000 1
torsion    14    44    44    15   0.000   0.000 1
torsion    14    44    44    43   0.000   0.000 1
torsion    15    44    44    43   0.000   0.000 1
torsion    43    44    44    43   0.000   0.000 1
torsion    14    48    49    40   5.200 180.000 2
torsion    15    48    49    40   5.200 180.000 2
torsion    39    48    49    40   5.200 180.000 2
torsion    43    50    56    50   0.000   0.000 1
torsion    77    70    72    67   0.000   0.000 1
torsion    77    70    72    72  -0.150 180.000 1   0.530 180.000 2
torsion    78    70    72    67   0.000   0.000 1
torsion    78    70    72    72   0.050 180.000 6
torsion    72    70    77    71   2.050 180.000 2
torsion    72    70    77    72   2.050 180.000 2
torsion    78    70    77    71   0.965 180.000 1   3.850 180.000 2
torsion    78    70    77    72   0.965 180.000 1   3.850 180.000 2
torsion    66    71    72    67   0.200   0.000 3
torsion    66    71    72    77   0.200   0.000 3
torsion    72    71    72    67   0.200   0.000 3
torsion    72    71    72    77   0.200   0.000 3
torsion    77    71    72    67   0.200   0.000 3
torsion    77    71    72    77   0.200   0.000 3
torsion    66    71    77    70   0.000   0.000 1
torsion    72    71    77    70   0.700 180.000 1
torsion    65    72    72    67   0.190   0.000 3
torsion    65    72    72    77   0.190   0.000 3
torsion    67    72    72    67   0.190   0.000 3
torsion    67    72    72    70   0.190   0.000 3
torsion    67    72    72    72   0.190   0.000 3
torsion    67    72    72    73   0.190   0.000 3
torsion    67    72    72    75   0.190   0.000 3
torsion    67    72    72    76   0.190   0.000 3
torsion    67    72    72    77   0.190   0.000 3
torsion    70    72    72    72   0.190   0.000 3
torsion    72    72    72    72   0.100 180.000 2   0.150   0.000 4   0.100 180.000 6
torsion    72    72    72    73   0.100 180.000 2   0.150   0.000 4   0.100 180.000 6
torsion    72    72    72    75   0.190   0.000 3
torsion    76    72    72    77   3.300 180.000 1  -0.400 180.000 3
torsion    67    72    73    68   0.160   0.000 3
torsion    72    72    73    68   0.160   0.000 3
torsion    67    72    75    69   0.870   0.000 3
torsion    67    72    75    75   0.030   0.000 3
torsion    72    72    75    69   0.120   0.000 3
torsion    72    72    75    75   0.400   0.000 3
torsion    65    72    76    74   0.260   0.000 3
torsion    72    72    76    74   0.260   0.000 3
torsion    67    72    77    70   0.000   0.000 1
torsion    67    72    77    80   0.000   0.000 1
torsion    71    72    77    70   0.000   0.000 1
torsion    71    72    77    80   0.000   0.000 1
torsion    72    72    77    80   0.000   0.000 1
torsion    65    74    76    72   0.230   0.000 3
torsion    65    74    76    74   0.230   0.000 3
torsion    69    75    75    69   1.000 180.000 2
torsion    69    75    75    72   0.130 180.000 1  24.000 180.000 2
torsion    72    75    75    72   0.130 180.000 1  24.000 180.000 2
torsion    72    77    80    77   1.200 180.000 1   0.100 180.000 2   0.100 180.000 3
torsion    72    77    80    79   0.100   0.000 3

ureybrad     33     10     33   90.00   2.3642
ureybrad      1     11     11   25.00   2.1525
ureybrad      1     11     21   25.00   2.1730
ureybrad      1     11     32   25.00   2.1770
ureybrad      2     11     11   22.00   2.1525
ureybrad      2     11     21   25.00   2.1730
ureybrad      2     11     22   22.00   2.1460
ureybrad      2     11     32   25.00   2.1770
ureybrad     11     11     11   35.00   2.4162
ureybrad     21     11     32   25.00   2.2400
ureybrad      1     12     25   50.00   1.9800
ureybrad     13     12     25   50.00   2.4500
ureybrad     13     12     34   50.00   2.4400
ureybrad     13     12     36   50.00   2.3880
ureybrad     14     12     25   50.00   2.4500
ureybrad     14     12     34   50.00   2.4400
ureybrad     14     12     36   50.00   2.3880
ureybrad     15     12     25   50.00   2.4500
ureybrad     15     12     34   50.00   2.4400
ureybrad     15     12     36   50.00   2.3880
ureybrad     16     12     36   50.00   2.3880
ureybrad     25     12     34   50.00   2.3700
ureybrad     36     12     36   70.00   2.2250
ureybrad      1     13      1    5.40   1.8020
ureybrad      1     13     10   30.00   2.1630
ureybrad      1     13     13   22.53   2.1790
ureybrad      1     13     14   22.53   2.1790
ureybrad      1     13     15   22.53   2.1790
ureybrad      1     13     42   30.00   2.1630
ureybrad     13     13     13    8.00   2.5610
ureybrad     13     13     14    8.00   2.5610
ureybrad     13     13     15    8.00   2.5610
ureybrad     14     13     15    8.00   2.5610
ureybrad     15     13     15    8.00   2.5610
ureybrad      1     14      1    5.40   1.8020
ureybrad      1     14     10   30.00   2.1630
ureybrad      1     14     12   30.00   2.1630
ureybrad      1     14     13   22.53   2.1790
ureybrad      1     14     14   22.53   2.1790
ureybrad      1     14     15   22.53   2.1790
ureybrad      1     14     26   35.00   2.1010
ureybrad      1     14     42   30.00   2.1630
ureybrad      4     14     25   50.00   2.1400
ureybrad     13     14     13   11.16   2.5610
ureybrad     13     14     14   11.16   2.5610
ureybrad     13     14     15   11.16   2.5610
ureybrad     14     14     14   11.16   2.5610
ureybrad     14     14     15    8.00   2.5610
ureybrad     15     14     15    8.00   2.5610
ureybrad      1     15      1    5.40   1.8020
ureybrad      1     15     10   30.00   2.1630
ureybrad      1     15     12   30.00   2.1630
ureybrad      1     15     13   22.53   2.1790
ureybrad      1     15     14   22.53   2.1790
ureybrad      1     15     15   22.53   2.1790
ureybrad      1     15     25   50.00   2.1400
ureybrad      1     15     26   35.00   2.1010
ureybrad      1     15     42   30.00   2.1630
ureybrad      1     15     47   22.53   2.1790
ureybrad     13     15     14   11.16   2.5610
ureybrad      1     17      1    5.40   1.8020
ureybrad      1     17     16   22.53   2.1790
ureybrad      1     17     17   22.53   2.1790
ureybrad      1     17     18   22.53   2.1790
ureybrad      1     18      1    5.40   1.8020
ureybrad      1     18     17   22.53   2.1790
ureybrad      6     19     19   15.00   2.2150
ureybrad      6     19     31   15.00   2.1800
ureybrad      8     19     19   20.00   2.2000
ureybrad      8     19     29   20.00   2.1400
ureybrad      8     19     30   20.00   2.1400
ureybrad      6     20     29   20.00   2.1400
ureybrad      6     20     30   20.00   2.1200
ureybrad      7     20     31   25.00   2.1400
ureybrad      1     21     11   25.00   2.1860
ureybrad      1     21     22   25.00   2.2550
ureybrad      2     21     11   25.00   2.1860
ureybrad      2     21     22   25.00   2.2550
ureybrad     11     21     22   25.00   2.2610
ureybrad      5     26     13   20.00   2.0740
ureybrad      5     26     14   20.00   2.0740
ureybrad      5     26     15   20.00   2.0740
ureybrad      5     28     16    4.00   2.0560
ureybrad      5     28     18    4.00   2.0560
ureybrad      3     29     19   20.00   2.1500
ureybrad      3     29     20   20.00   2.1400
ureybrad      3     31     19   15.00   2.1300
ureybrad      3     31     20   15.00   2.0900
ureybrad     13     42     52   20.00   2.4420
ureybrad     13     42     53   20.00   2.3260
ureybrad     14     42     52   20.00   2.4420
ureybrad     14     42     53   20.00   2.3260
ureybrad     15     42     52   20.00   2.4420
ureybrad     15     42     53   20.00   2.3260
ureybrad     16     42     52   20.00   2.4420
ureybrad     16     42     53   20.00   2.3260
ureybrad     35     42     52  210.00   2.2620
ureybrad     52     42     53  160.00   2.2576
ureybrad      1     47      1   14.00   1.7750
ureybrad      1     47     15   22.53   2.1790
ureybrad     14     53     42   30.00   2.2651
ureybrad     15     53     42   30.00   2.2651
ureybrad     72     70     77   20.00   2.3260
ureybrad     72     70     78   20.00   2.4420
ureybrad     77     70     78  160.00   2.2576
ureybrad     66     71     72   22.53   2.1790
ureybrad     72     71     72   11.16   2.5610
ureybrad     65     72     65   28.00   1.7670
ureybrad     65     72     72   22.53   2.1790
ureybrad     65     72     76   27.00   2.1300
ureybrad     67     72     67    5.40   1.8020
ureybrad     67     72     70   30.00   2.1630
ureybrad     67     72     71   22.53   2.1790
ureybrad     67     72     72   22.53   2.1790
ureybrad     67     72     73   22.53   2.1790
ureybrad     72     72     72   11.16   2.5610
ureybrad     72     72     73    8.00   2.5610
ureybrad     68     73     68    5.40   1.8020
ureybrad     68     73     72   22.53   2.1790
ureybrad     65     74     65   28.00   1.7670
ureybrad     65     74     76   27.00   2.1300
ureybrad     72     76     74   26.00   2.4660
ureybrad     74     76     74   26.00   2.4660
ureybrad     70     77     71   30.00   2.2651
ureybrad     70     77     72   30.00   2.2651
ureybrad     72     77     80   35.00   2.3300

vdw      0  0.000000000  0.000000000
vdw      1  1.320000000  0.022000000
vdw      2  1.358200000  0.030000000
vdw      3  0.224500000  0.046000000
vdw      4  1.320000000  0.022000000
vdw      5  0.224500000  0.046000000
vdw      6  0.900000000  0.046000000
vdw      7  0.700000000  0.046000000
vdw      8  1.468000000  0.007800000
vdw      9  0.450000000  0.100000000
vdw     10  2.000000000  0.110000000
vdw     11  1.992400000  0.070000000
vdw     12  2.000000000  0.070000000
vdw     13  2.275000000  0.020000000
vdw     14  2.175000000  0.055000000
vdw     15  2.060000000  0.080000000
vdw     16  2.275000000  0.020000000
vdw     17  2.175000000  0.055000000
vdw     18  2.175000000  0.055000000
vdw     19  1.800000000  0.050000000
vdw     20  1.800000000  0.050000000
vdw     21  1.992400000  0.070000000
vdw     22  1.800000000  0.090000000
vdw     23  2.275000000  0.020000000
vdw     24  1.850000000  0.200000000
vdw     25  1.850000000  0.200000000
vdw     26  1.850000000  0.200000000
vdw     27  1.850000000  0.200000000
vdw     28  1.850000000  0.200000000
vdw     29  1.850000000  0.200000000
vdw     30  1.850000000  0.200000000
vdw     31  1.850000000  0.200000000
vdw     32  1.850000000  0.200000000
vdw     33  1.850000000  0.200000000
vdw     34  1.700000000  0.120000000
vdw     35  1.770000000  0.152100000
vdw     36  1.700000000  0.120000000
vdw     37  2.000000000  0.450000000
vdw     38  1.975000000  0.380000000
vdw     39  1.250000000  0.031000000
vdw     40  1.260000000  0.026000000
vdw     41  0.224500000  0.046000000
vdw     42  2.000000000  0.070000000
vdw     43  1.800000000  0.090000000
vdw     44  1.800000000  0.090000000
vdw     45  1.800000000  0.090000000
vdw     46  2.100000000  0.110000000
vdw     47  2.200000000  0.110000000
vdw     48  2.090000000  0.068000000
vdw     49  2.080000000  0.064000000
vdw     50  1.850000000  0.200000000
vdw     51  1.768200000  0.152100000
vdw     52  1.700000000  0.120000000
vdw     53  1.770000000  0.152100000
vdw     54  1.700000000  0.120000000
vdw     55  2.200000000  0.470000000
vdw     56  0.650000000  0.000000000
vdw     57  1.480000000  0.021270000
vdw     58  1.530000000  0.086000000
vdw     59  1.363750000  0.046900000
vdw     60  1.185000000  0.015000000
vdw     61  2.270000000  0.150000000
vdw     62  1.763750000  0.087000000
vdw     63  1.367000000  0.120000000
vdw     64  1.094400000  0.250000000
vdw     65  0.700000000  0.046000000
vdw     66  1.320000000  0.022000000
vdw     67  1.340000000  0.028000000
vdw     68  1.340000000  0.024000000
vdw     69  1.250000000  0.031000000
vdw     70  2.000000000  0.070000000
vdw     71  2.275000000  0.020000000
vdw     72  2.010000000  0.056000000
vdw     73  2.040000000  0.078000000
vdw     74  2.060000000  0.080000000
vdw     75  2.090000000  0.068000000
vdw     76  1.850000000  0.200000000
vdw     77  1.770000000  0.152100000
vdw     78  1.700000000  0.120000000
vdw     79  1.700000000  0.120000000
vdw     80  2.150000000  0.585000000

vdw14     13  1.900000000  0.010000000
vdw14     14  1.900000000  0.010000000
vdw14     15  1.900000000  0.010000000
vdw14     16  1.900000000  0.010000000
vdw14     17  1.900000000  0.010000000
vdw14     18  1.900000000  0.010000000
vdw14     22  1.900000000  0.090000000
vdw14     24  1.550000000  0.200000000
vdw14     27  1.850000000  0.000100000
vdw14     34  1.400000000  0.120000000
vdw14     71  1.900000000  0.010000000
vdw14     72  1.900000000  0.010000000
vdw14     73  1.900000000  0.010000000
vdw14     74  1.900000000  0.010000000
vdw14     78  1.400000000  0.120000000

