
forcefield              OPLS-AA/L

vdwindex                CLASS
vdwtype                 LENNARD-JONES
radiusrule              GEOMETRIC
radiustype              SIGMA
radiussize              DIAMETER
epsilonrule             GEOMETRIC
imptorunit              0.5
torsionunit             0.5
vdw-14-scale            2.0
chg-14-scale            2.0
electric                332.06
dielectric              1.0

angle      1      1      1   58.35  112.70
angle      1      1      2   37.50  110.70
angle      1      1      5   63.00  114.00
angle      1      1      7   50.00  109.50
angle      1      1     15   50.00  108.60
angle      1      1     17   50.00  114.70
angle      1      1     21   63.00  111.10
angle      1      1     23   80.00  109.70
angle      1      1     27   63.00  111.10
angle      1      1     30   80.00  111.20
angle      1      1     32   80.00  111.20
angle      1      1     34   63.00  115.60
angle      1      1     39   63.00  114.00
angle      1      1     40   63.00  114.00
angle      1      1     42   58.35  112.70
angle      1      1     69   58.35  112.70
angle      1      1     70   58.35  112.70
angle      1      1     75   58.35  112.70
angle      1      1     77   58.35  112.70
angle      2      1      2   33.00  107.80
angle      2      1      5   35.00  109.50
angle      2      1      7   35.00  109.50
angle      2      1     15   35.00  109.50
angle      2      1     17   35.00  109.50
angle      2      1     21   35.00  109.50
angle      2      1     23   35.00  109.50
angle      2      1     27   35.00  109.50
angle      2      1     30   35.00  109.50
angle      2      1     32   35.00  109.50
angle      2      1     34   35.00  109.50
angle      2      1     39   35.00  109.50
angle      2      1     40   35.00  109.50
angle      2      1     42   37.50  110.70
angle      2      1     65   37.50  110.70
angle      2      1     66   37.50  110.70
angle      2      1     67   37.50  110.70
angle      2      1     68   37.50  110.70
angle      2      1     69   37.50  110.70
angle      2      1     70   37.50  110.70
angle      2      1     71   37.50  110.70
angle      2      1     72   37.50  110.70
angle      2      1     73   37.50  110.70
angle      2      1     74   37.50  110.70
angle      2      1     75   37.50  110.70
angle      2      1     76   37.50  110.70
angle      2      1     77   37.50  110.70
angle     17      1     71   50.00  114.70
angle     21      1     23   63.00  110.10
angle     21      1     30   80.00  111.20
angle     21      1     65   63.00  111.10
angle     21      1     66   63.00  111.10
angle     21      1     67   63.00  111.10
angle     21      1     68   63.00  111.10
angle     21      1     69   63.00  111.10
angle     21      1     70   63.00  111.10
angle     21      1     71   63.00  111.10
angle     21      1     72   63.00  111.10
angle     21      1     73   63.00  111.10
angle     21      1     74   63.00  111.10
angle     21      1     75   63.00  111.10
angle     21      1     76   63.00  111.10
angle     21      1     77   63.00  111.10
angle     23      1     27   63.00  110.10
angle     23      1     65   80.00  109.70
angle     23      1     66   80.00  109.70
angle     23      1     67   80.00  109.70
angle     23      1     68   80.00  109.70
angle     23      1     69   80.00  109.70
angle     23      1     70   80.00  109.70
angle     23      1     71   80.00  109.70
angle     23      1     72   80.00  109.70
angle     23      1     73   80.00  109.70
angle     23      1     74   80.00  109.70
angle     23      1     75   80.00  109.70
angle     23      1     76   80.00  109.70
angle     23      1     77   80.00  109.70
angle     27      1     30   80.00  111.20
angle     27      1     65   63.00  111.10
angle     27      1     66   63.00  111.10
angle     27      1     67   63.00  111.10
angle     27      1     68   63.00  111.10
angle     27      1     69   63.00  111.10
angle     27      1     70   63.00  111.10
angle     27      1     71   63.00  111.10
angle     27      1     72   63.00  111.10
angle     27      1     73   63.00  111.10
angle     27      1     74   63.00  111.10
angle     27      1     75   63.00  111.10
angle     27      1     76   63.00  111.10
angle     27      1     77   63.00  111.10
angle     30      1     65   80.00  111.20
angle     30      1     66   80.00  111.20
angle     30      1     67   80.00  111.20
angle     30      1     68   80.00  111.20
angle     30      1     69   80.00  111.20
angle     30      1     70   80.00  111.20
angle     30      1     71   80.00  111.20
angle     30      1     72   80.00  111.20
angle     30      1     73   80.00  111.20
angle     30      1     74   80.00  111.20
angle     30      1     75   80.00  111.20
angle     30      1     76   80.00  111.20
angle     30      1     77   80.00  111.20
angle      1      5      5   70.00  120.00
angle      5      5      5   63.00  120.00
angle      5      5      6   35.00  120.00
angle      5      5     10   70.00  120.00
angle      5      5     35   63.00  120.00
angle      5      5     36   85.00  120.00
angle      6      5     34   35.00  120.00
angle      6      5     35   35.00  120.00
angle      6      5     36   35.00  120.00
angle      6      5     37   35.00  121.60
angle     34      5     37   70.00  108.70
angle      1      7      8   55.00  108.50
angle      8      7     65   55.00  108.50
angle      5     10      8   35.00  113.00
angle      1     15     18   44.00   96.00
angle     18     15     66   44.00   96.00
angle      1     17      1   62.00   98.90
angle      1     17     17   68.00  103.70
angle      1     21     22   80.00  120.40
angle      1     21     23   70.00  116.60
angle     22     21     23   80.00  122.90
angle     22     21     29   35.00  120.00
angle     22     21     67   80.00  120.40
angle     23     21     29   40.00  115.00
angle     23     21     67   70.00  116.60
angle      1     23      1   50.00  118.00
angle      1     23     21   50.00  121.90
angle      1     23     24   38.00  118.40
angle      1     23     42   50.00  118.00
angle     21     23     24   35.00  119.80
angle     21     23     42   50.00  121.90
angle     24     23     24   35.00  120.00
angle      1     27     28   70.00  117.00
angle     28     27     28   80.00  126.00
angle     28     27     73   70.00  117.00
angle      1     30      1   50.00  113.00
angle      1     30     31   35.00  109.50
angle     31     30     31   35.00  109.50
angle      1     32     31   35.00  118.40
angle      1     32     33   50.00  123.20
angle     31     32     31   35.00  120.00
angle     31     32     33   35.00  120.00
angle     32     33     32   70.00  120.00
angle      1     34      5   70.00  125.00
angle      1     34     35   70.00  128.60
angle      5     34     35   85.00  106.40
angle      5     34     72   70.00  125.00
angle     35     34     72   70.00  128.60
angle      5     35     34   85.00  134.90
angle      5     35     36   85.00  116.20
angle     34     35     36   85.00  108.80
angle      5     36     35   85.00  122.70
angle      5     36     37   70.00  132.80
angle     35     36     37   70.00  104.40
angle      5     37     24   35.00  120.00
angle      5     37     36   70.00  111.60
angle     24     37     36   35.00  123.10
angle     24     37     38   35.00  126.35
angle     24     37     40   35.00  126.35
angle     38     37     40   70.00  107.30
angle      6     38     37   35.00  120.00
angle      6     38     41   35.00  120.00
angle     37     38     37   70.00  110.75
angle     37     38     41   70.00  111.60
angle      1     39     40   70.00  130.70
angle      1     39     41   70.00  124.50
angle      6     39     40   35.00  128.20
angle      6     39     41   35.00  120.00
angle     40     39     41   70.00  108.30
angle      1     40     37   70.00  121.60
angle      1     40     39   70.00  130.70
angle      1     40     40   70.00  130.70
angle      6     40     37   35.00  121.60
angle      6     40     39   35.00  130.70
angle      6     40     40   35.00  130.70
angle     37     40     39   70.00  108.70
angle     37     40     40   70.00  106.30
angle     37     40     76   70.00  121.60
angle     40     40     76   70.00  130.70
angle     38     41     39   70.00  105.30
angle      1     42      2   37.50  110.70
angle      1     42     23   80.00  109.70
angle      2     42      2   33.00  107.80
angle      2     42     23   35.00  109.50
angle     44     43     44   34.05  104.52
angle     44     45     44   37.95  109.47
angle      1     65      2   37.50  110.70
angle      1     65      7   50.00  109.50
angle      2     65      2   33.00  107.80
angle      2     65      7   35.00  109.50
angle      1     66      2   37.50  110.70
angle      1     66     15   50.00  108.60
angle      2     66      2   33.00  107.80
angle      2     66     15   35.00  109.50
angle      1     67      2   37.50  110.70
angle      1     67     21   63.00  111.10
angle      2     67      2   33.00  107.80
angle      2     67     21   35.00  109.50
angle      1     68      1   58.35  112.70
angle      1     68      2   37.50  110.70
angle      2     68      2   33.00  107.80
angle      1     69      1   58.35  112.70
angle      1     69      2   37.50  110.70
angle      2     69      2   33.00  107.80
angle      1     70      1   58.35  112.70
angle      1     70      2   37.50  110.70
angle      1     71      1   58.35  112.70
angle      1     71      2   37.50  110.70
angle      2     71      2   33.00  107.80
angle      1     72      2   37.50  110.70
angle      1     72     34   63.00  115.60
angle      2     72      2   33.00  107.80
angle      2     72     34   35.00  109.50
angle      1     73      2   37.50  110.70
angle      1     73     27   63.00  111.10
angle      2     73      2   33.00  107.80
angle      2     73     27   35.00  109.50
angle      1     74      1   58.35  112.70
angle      1     74      2   37.50  110.70
angle      2     74      2   33.00  107.80
angle      1     75      1   58.35  112.70
angle      1     75      2   37.50  110.70
angle      2     75      2   33.00  107.80
angle      1     76      2   37.50  110.70
angle      1     76     40   63.00  114.00
angle      2     76      2   33.00  107.80
angle      2     76     40   35.00  109.50
angle      1     77      1   58.35  112.70
angle      1     77      2   37.50  110.70
angle      2     77      2   33.00  107.80

atom      1      1  CT    "RCH3 Alkane"                6   12.0000  4
atom      2      1  CT    "R2CH2 Alkane"               6   12.0000  4
atom      3      1  CT    "R3CH Alkane"                6   12.0000  4
atom      4      1  CT    "CH4 Methane"                6   12.0000  4
atom      5      1  CT    "R4C Alkane"                 6   12.0000  4
atom      6      2  HC    "HR Alkane"                  1    1.0080  1
atom      7      3  CM    "R2C=C Alkene"               6   12.0000  3
atom      8      3  CM    "RHC=C Alkene"               6   12.0000  3
atom      9      3  CM    "H2C=C Alkene"               6   12.0000  3
atom     10      4  HC    "H-C=C Alkene"               1    1.0080  1
atom     11      5  CA    "CH Benzene"                 6   12.0000  3
atom     12      6  HA    "H Benzene"                  1    1.0080  1
atom     13      5  CA    "C Aromatic Fusion"          6   12.0000  3
atom     14      1  CT    "CH3 Toluene"                6   12.0000  4
atom     15      1  CT    "CH2 Ethyl Benzene"          6   12.0000  4
atom     16      7  OH    "OH Alcohol"                 8   15.9990  2
atom     17      8  HO    "HO Alcohol"                 1    1.0080  1
atom     18      2  HC    "CH3 Methanol"               1    1.0080  1
atom     19      1  CT    "CH2 & CH3 Alcohol"          6   12.0000  4
atom     20      1  CT    "CH i-Pr Alcohol"            6   12.0000  4
atom     21      1  CT    "C t-Bu Alcohol"             6   12.0000  4
atom     22      1  CT    "CH2 Trifluoroethanol"       6   12.0000  4
atom     23      9  CT    "CF3 Trifluoroethanol"       6   12.0000  4
atom     24     10  OH    "OH Trifluoroethanol"        8   15.9990  2
atom     25      8  HO    "HO Trifluoroethanol"        1    1.0080  1
atom     26     11  F     "F Trifluoroethanol"         9   18.9980  1
atom     27      2  HC    "CH2 Trifluoroethanol"       1    1.0080  1
atom     28      5  CA    "COH Phenol"                 6   12.0000  3
atom     29     10  OH    "OH Phenol"                  8   15.9990  2
atom     30      8  HO    "HO Phenol"                  1    1.0080  1
atom     31     10  OH    "OH Diols"                   8   15.9990  2
atom     32      8  HO    "HO Diols"                   1    1.0080  1
atom     33     12  OS    "O Ether"                    8   15.9990  2
atom     34      1  CT    "CH3OR Me Ether"             6   12.0000  4
atom     35      1  CT    "RCH2OR Et Ether"            6   12.0000  4
atom     36      1  CT    "R2CHOR i-Pr Ether"          6   12.0000  4
atom     37      1  CT    "R3COR t-Bu Ether"           6   12.0000  4
atom     38      2  HC    "H Ether Calpha"             1    1.0080  1
atom     39     13  OS    "O Acetal"                   8   15.9990  2
atom     40     10  OH    "OH Hemiacetal"              8   15.9990  2
atom     41      8  HO    "HO Hemiacetal"              1    1.0080  1
atom     42     14  CO    "CH2O2 Acetal"               6   12.0000  4
atom     43      2  HC    "CH2O2 Acetal"               1    1.0080  1
atom     44     14  CO    "CH2O2 Hemiacetal"           6   12.0000  4
atom     45      2  HC    "CH2O2 Hemiacetal"           1    1.0080  1
atom     46     14  CO    "CHRO2 Acetal"               6   12.0000  4
atom     47      2  HC    "CHRO2 Acetal"               1    1.0080  1
atom     48     14  CO    "CHRO2 Hemiacetal"           6   12.0000  4
atom     49      2  HC    "CHRO2 Hemiacetal"           1    1.0080  1
atom     50     14  CO    "CR2O2 Acetal"               6   12.0000  4
atom     51     14  CO    "CR2O2 Hemiacetal"           6   12.0000  4
atom     52     15  SH    "SH Thiol"                  16   32.0660  2
atom     53     16  SH    "H2S Hydrogen Sulfide"      16   32.0660  2
atom     54     17  S     "S Sulfide"                 16   32.0660  2
atom     55     17  S     "S Disulfide"               16   32.0660  2
atom     56     18  HS    "HS Thiol"                   1    1.0080  1
atom     57     18  HS    "H2S Hydrogen Sulfide"       1    1.0080  1
atom     58      1  CT    "CH3SH Me Thiol"             6   12.0000  4
atom     59      1  CT    "RCH2SH Et Thiol"            6   12.0000  4
atom     60      1  CT    "R2CHSH i-Pr Thiol"          6   12.0000  4
atom     61      1  CT    "R3CSH t-Bu Thiol"           6   12.0000  4
atom     62      1  CT    "CH3SR Me Sulfide"           6   12.0000  4
atom     63      1  CT    "RCH2SR Et Sulfide"          6   12.0000  4
atom     64      1  CT    "R2CHSR i-Pr Sulfide"        6   12.0000  4
atom     65      1  CT    "R3CSR t-Bu Sulfide"         6   12.0000  4
atom     66      1  CT    "CH3SSR Me Disulf"           6   12.0000  4
atom     67      1  CT    "RCH2SSR Et Disulf"          6   12.0000  4
atom     68      1  CT    "R2CHSSR i-Pr Disulf"        6   12.0000  4
atom     69      1  CT    "R3CSSR t-Bu Disulf"         6   12.0000  4
atom     70     19  NT    "NH2 Primary Amine"          7   14.0070  3
atom     71     20  H2    "HN Primary Amine"           1    1.0080  1
atom     72      1  CT    "CH3NH2 Amine"               6   12.0000  4
atom     73      1  CT    "RCH2NH2 & GLY CA"           6   12.0000  4
atom     74      1  CT    "R2CHNH2 & ALA CA"           6   12.0000  4
atom     75      1  CT    "R3CNH2 & AIB CA"            6   12.0000  4
atom     76     19  NT    "NH2 Aniline"                7   14.0070  3
atom     77     20  H2    "HN Aniline"                 1    1.0080  1
atom     78      5  CA    "CNH2 Aniline"               6   12.0000  4
atom     79     19  NT    "NR3 Tertiary Amine"         7   14.0070  3
atom     80      1  CT    "CH3NR2 Tert Amine"          6   12.0000  4
atom     81      1  CT    "RCH2NR2 Tert Amine"         6   12.0000  4
atom     82     21  C     "NC=O Amide"                 6   12.0000  3
atom     83     22  O     "NC=O Amide"                 8   15.9990  1
atom     84     23  N     "H2NC=O Amide"               7   14.0070  3
atom     85     23  N     "RHNC=O Amide"               7   14.0070  3
atom     86     23  N     "R2NC=O Amide"               7   14.0070  3
atom     87     24  H     "H2NC=O Amide"               1    1.0080  1
atom     88     24  H     "RHNC=O Amide"               1    1.0080  1
atom     89      1  CT    "O=CNH-Me Amide"             6   12.0000  4
atom     90      1  CT    "O=CNR-Me Amide"             6   12.0000  4
atom     91      1  CT    "O=CNH-CH2R Amide"           6   12.0000  4
atom     92      1  CT    "O=CNR-CH2R Amide"           6   12.0000  4
atom     93      1  CT    "O=CNR-CHR2 Amide"           6   12.0000  4
atom     94     21  C     "C Urea"                     6   12.0000  3
atom     95     22  O     "O Urea"                     8   15.9990  1
atom     96     23  N     "NH2 Urea"                   7   14.0070  3
atom     97     24  H     "HN Urea"                    1    1.0080  1
atom     98     21  C     "O=CNHC=O Imide"             6   12.0000  3
atom     99     22  O     "O=CNHC=O Imide"             8   15.9990  1
atom    100     23  N     "O=CNHC=O Imide"             7   14.0070  3
atom    101     24  H     "O=CNHC=O Imide"             1    1.0080  1
atom    102     25  HC    "H-C Formimide"              1    1.0080  1
atom    103      1  CT    "CH3 Imide"                  6   12.0000  4
atom    104      1  CT    "RCH2 Imide"                 6   12.0000  4
atom    105      1  CT    "R2CH Imide"                 6   12.0000  4
atom    106      1  CT    "R3C Imide"                  6   12.0000  4
atom    107     21  C     "COOH Carboxylic Acid"       6   12.0000  3
atom    108     26  OH    "OH Carboxylic Acid"         8   15.9990  2
atom    109     22  O     "C=O Carboxylic Acid"        8   15.9990  1
atom    110      8  HO    "COOH Carboxylic Acid"       1    1.0080  1
atom    111     27  C     "COO- Carboxylate"           6   12.0000  3
atom    112     28  O2    "COO- Carboxylate"           8   15.9990  1
atom    113      1  CT    "CH3COO- Carboxylate"        6   12.0000  4
atom    114      1  CT    "RCH2COO- Carboxylate"       6   12.0000  4
atom    115      1  CT    "R2CHCOO- Carboxylate"       6   12.0000  4
atom    116      1  CT    "R3CCOO- Carboxylate"        6   12.0000  4
atom    117     21  C     "HC=O Aldehyde"              6   12.0000  3
atom    118     22  O     "HC=O Aldehyde"              8   15.9990  1
atom    119     29  HC    "HC=O Aldehyde"              1    1.0080  1
atom    120     21  C     "C=O Ketone"                 6   12.0000  3
atom    121     22  O     "C=O Ketone"                 8   15.9990  1
atom    122     29  HC    "HC-C=O Halpha"              1    1.0080  1
atom    123     30  N3    "NH4+ Ammonium"              7   14.0070  4
atom    124     30  N3    "RNH3+ Ammonium"             7   14.0070  4
atom    125     30  N3    "R2NH2+ Ammonium"            7   14.0070  4
atom    126     30  N3    "R3NH+ Ammonium"             7   14.0070  4
atom    127     30  N3    "R4N+ Ammonium"              7   14.0070  4
atom    128     31  H3    "NH4+ Ammonium"              1    1.0080  1
atom    129     31  H3    "RNH3+ Ammonium"             1    1.0080  1
atom    130     31  H3    "R2NH2+ Ammonium"            1    1.0080  1
atom    131     31  H3    "R3NH+ Ammonium"             1    1.0080  1
atom    132      1  CT    "CH3NH3+ Ammonium"           6   12.0000  4
atom    133      1  CT    "RCH2NH3+ Ammonium"          6   12.0000  4
atom    134      1  CT    "R2CHNH3+ Ammonium"          6   12.0000  4
atom    135      1  CT    "R3CNH3+ Ammonium"           6   12.0000  4
atom    136     32  N2    "NH2 Guanidinium"            7   14.0070  3
atom    137     32  N2    "NHR Guanidinium"            7   14.0070  3
atom    138     31  H3    "NH2 Guanidinium"            1    1.0080  1
atom    139     31  H3    "NHR Guanidinium"            1    1.0080  1
atom    140     33  CA    "C+ Guanidinium"             6   12.0000  3
atom    141      1  CT    "CH3 Me Guanidinium"         6   12.0000  4
atom    142      1  CT    "CH3 Et Guanidinium"         6   12.0000  4
atom    143      1  CT    "CH2 Et Guanidinium"         6   12.0000  4
atom    144      1  CT    "CH2 ARG CG"                 6   12.0000  4
atom    145     34  C*    "C TRP CG"                   6   12.0000  3
atom    146     35  CB    "C TRP CD2"                  6   12.0000  3
atom    147     36  CN    "C TRP CE2"                  6   12.0000  3
atom    148     37  NA    "NH TRP NE1 & HID/E"         7   14.0070  3
atom    149     24  H     "HN TRP HE1 & HID/E"         1    1.0080  1
atom    150      1  CT    "CH2 HIS CB"                 6   12.0000  4
atom    151     38  CP    "CH HID/HIE CE1"             6   12.0000  3
atom    152     39  CV    "C HID CD2 & HIE CG"         6   12.0000  3
atom    153     40  CW    "C HID CG & HIE CD2"         6   12.0000  3
atom    154     38  CP    "CH HIP CE1"                 6   12.0000  3
atom    155     40  CW    "C HIP CG & CD2"             6   12.0000  3
atom    156     41  NB    "N HID NE2 & HIE ND1"        7   14.0070  2
atom    157     37  NA    "NH HIP ND1 & NE2"           7   14.0070  3
atom    158     24  H     "HN HIP ND1 & NE2"           1    1.0080  1
atom    159     42  CT    "CH2 PRO CD"                 6   12.0000  4
atom    160      1  CT    "CH2 C-term GLY CA"          6   12.0000  4
atom    161      1  CT    "CH C-term ALA CA"           6   12.0000  4
atom    162      1  CT    "C C-term AIB CA"            6   12.0000  4
atom    163      1  CT    "CH C-term PRO CA"           6   12.0000  4
atom    164     43  OW    "O Water (TIP3P)"            8   15.9990  2
atom    165     44  HW    "H Water (TIP3P)"            1    1.0080  1
atom    166     45  OW    "O Water (SPC)"              8   15.9990  2
atom    167     44  HW    "H Water (SPC)"              1    1.0080  1
atom    168     46  NT    "N Ammonia"                  7   14.0070  3
atom    169     20  H2    "H Ammonia"                  1    1.0080  1
atom    170     47  O     "O- Hydroxide Ion"           8   15.9990  1
atom    171      8  HO    "H Hydroxide Ion"            1    1.0080  1
atom    172     48  Li    "Li+ Lithium Ion"            3    6.9410  0
atom    173     49  Na    "Na+ Sodium Ion"            11   22.9900  0
atom    174     50  K     "K+ Potassium Ion"          19   39.0980  0
atom    175     51  Rb    "Rb+ Rubidium Ion"          37   85.4680  0
atom    176     52  Cs    "Cs+ Cesium Ion"            55  132.9050  0
atom    177     53  Mg    "Mg+2 Magnesium Ion"        12   24.3050  0
atom    178     54  Ca    "Ca+2 Calcium Ion"          20   40.0780  0
atom    179     55  Sr    "Sr+2 Strontium Ion"        38   87.6200  0
atom    180     56  Ba    "Ba+2 Barium Ion"           56  137.3270  0
atom    181     57  F     "F- Fluoride Ion"            9   18.9980  0
atom    182     58  Cl    "Cl- Chloride Ion"          17   35.4530  0
atom    183     59  Br    "Br- Bromide Ion"           35   79.9040  0
atom    184     60  He    "Helium Atom"                2    4.0030  0
atom    185     61  Ne    "Neon Atom"                 10   20.1790  0
atom    186     62  Ar    "Argon Atom"                18   39.9480  0
atom    187     63  Kr    "Krypton Atom"              36   83.8000  0
atom    188     64  Xe    "Xenon Atom"                54  131.3000  0
atom    189     65  CT    "CB of Serine"               6   12.0000  4
atom    190     66  CT    "CB of Cysteine"             6   12.0000  4
atom    191     67  CT    "CB of Asparagine"           6   12.0000  4
atom    192     68  CT    "CB of Glutamine"            6   12.0000  4
atom    193     69  CT    "CB of Leucine"              6   12.0000  4
atom    194     69  CT    "CB of Valine"               6   12.0000  4
atom    195     70  CT    "CB of Isoleucine"           6   12.0000  4
atom    196     71  CT    "CB of Methionine"           6   12.0000  4
atom    197     72  CT    "CB of Tryptophan"           6   12.0000  4
atom    198     73  CT    "CB of Aspartic Acid"        6   12.0000  4
atom    199     74  CT    "CB of Glutamic Acid"        6   12.0000  4
atom    200     75  CT    "CB of Lysine"               6   12.0000  4
atom    201     76  CT    "CB of Histidine (+)"        6   12.0000  4
atom    202     77  CT    "CB of Arginine"             6   12.0000  4

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

bond      1      1   268.00   1.5290
bond      1      2   340.00   1.0900
bond      1      5   317.00   1.5100
bond      1      7   320.00   1.4100
bond      1     15   222.00   1.8100
bond      1     17   222.00   1.8100
bond      1     21   317.00   1.5220
bond      1     23   337.00   1.4490
bond      1     27   317.00   1.5220
bond      1     30   367.00   1.4710
bond      1     32   337.00   1.4630
bond      1     34   317.00   1.4950
bond      1     39   317.00   1.5040
bond      1     40   317.00   1.5040
bond      1     42   268.00   1.5290
bond      1     65   268.00   1.5290
bond      1     66   268.00   1.5290
bond      1     67   268.00   1.5290
bond      1     68   268.00   1.5290
bond      1     69   268.00   1.5290
bond      1     70   268.00   1.5290
bond      1     71   268.00   1.5290
bond      1     72   268.00   1.5290
bond      1     73   268.00   1.5290
bond      1     74   268.00   1.5290
bond      1     75   268.00   1.5290
bond      1     76   268.00   1.5290
bond      1     77   268.00   1.5290
bond      2     42   340.00   1.0900
bond      2     65   340.00   1.0900
bond      2     66   340.00   1.0900
bond      2     67   340.00   1.0900
bond      2     68   340.00   1.0900
bond      2     69   340.00   1.0900
bond      2     70   340.00   1.0900
bond      2     71   340.00   1.0900
bond      2     72   340.00   1.0900
bond      2     73   340.00   1.0900
bond      2     74   340.00   1.0900
bond      2     75   340.00   1.0900
bond      2     76   340.00   1.0900
bond      2     77   340.00   1.0900
bond      5      5   469.00   1.4000
bond      5      6   367.00   1.0800
bond      5     10   450.00   1.3640
bond      5     34   546.00   1.3520
bond      5     35   469.00   1.4000
bond      5     36   469.00   1.4000
bond      5     37   427.00   1.3810
bond      6     38   367.00   1.0800
bond      6     39   367.00   1.0800
bond      6     40   367.00   1.0800
bond      7      8   553.00   0.9450
bond      7     65   320.00   1.4100
bond      8     10   553.00   0.9450
bond     15     18   274.00   1.3360
bond     15     66   222.00   1.8100
bond     17     17   166.00   2.0380
bond     21     22   570.00   1.2290
bond     21     23   490.00   1.3350
bond     21     29   340.00   1.0900
bond     21     67   317.00   1.5220
bond     23     24   434.00   1.0100
bond     23     42   337.00   1.4490
bond     24     37   434.00   1.0100
bond     27     28   656.00   1.2500
bond     27     73   317.00   1.5220
bond     30     31   434.00   1.0100
bond     31     32   434.00   1.0100
bond     32     33   481.00   1.3400
bond     34     35   388.00   1.4590
bond     34     72   317.00   1.4950
bond     35     36   447.00   1.4190
bond     36     37   428.00   1.3800
bond     37     38   477.00   1.3430
bond     37     40   427.00   1.3810
bond     38     41   488.00   1.3350
bond     39     40   518.00   1.3710
bond     39     41   410.00   1.3940
bond     40     40   518.00   1.3710
bond     40     76   317.00   1.5040
bond     43     44   529.60   0.9572
bond     44     45   527.20   1.0000

charge      1  -0.18000
charge      2  -0.12000
charge      3  -0.06000
charge      4  -0.24000
charge      5   0.00000
charge      6   0.06000
charge      7   0.00000
charge      8  -0.11500
charge      9  -0.23000
charge     10   0.11500
charge     11  -0.11500
charge     12   0.11500
charge     13   0.00000
charge     14  -0.06500
charge     15  -0.00500
charge     16  -0.68300
charge     17   0.41800
charge     18   0.04000
charge     19   0.14500
charge     20   0.20500
charge     21   0.26500
charge     22   0.12630
charge     23   0.53230
charge     24  -0.63510
charge     25   0.42860
charge     26  -0.20570
charge     27   0.08250
charge     28   0.15000
charge     29  -0.58500
charge     30   0.43500
charge     31  -0.70000
charge     32   0.43500
charge     33  -0.40000
charge     34   0.11000
charge     35   0.14000
charge     36   0.17000
charge     37   0.20000
charge     38   0.03000
charge     39  -0.40000
charge     40  -0.70000
charge     41   0.43500
charge     42   0.20000
charge     43   0.10000
charge     44   0.26500
charge     45   0.10000
charge     46   0.30000
charge     47   0.10000
charge     48   0.36500
charge     49   0.10000
charge     50   0.40000
charge     51   0.46500
charge     52  -0.33500
charge     53  -0.47000
charge     54  -0.33500
charge     55  -0.21750
charge     56   0.15500
charge     57   0.23500
charge     58   0.00000
charge     59   0.06000
charge     60   0.12000
charge     61   0.18000
charge     62  -0.01250
charge     63   0.04750
charge     64   0.10750
charge     65   0.16750
charge     66   0.03750
charge     67   0.09750
charge     68   0.15750
charge     69   0.21750
charge     70  -0.90000
charge     71   0.35000
charge     72   0.02000
charge     73   0.08000
charge     74   0.14000
charge     75   0.20000
charge     76  -0.90000
charge     77   0.40000
charge     78   0.10000
charge     79  -0.66000
charge     80   0.04000
charge     81   0.10000
charge     82   0.50000
charge     83  -0.50000
charge     84  -0.76000
charge     85  -0.50000
charge     86  -0.14000
charge     87   0.38000
charge     88   0.30000
charge     89   0.02000
charge     90  -0.11000
charge     91   0.08000
charge     92  -0.05000
charge     93   0.01000
charge     94   0.14200
charge     95  -0.39000
charge     96  -0.54200
charge     97   0.33300
charge     98   0.42000
charge     99  -0.42000
charge    100  -0.49000
charge    101   0.37000
charge    102   0.06000
charge    103  -0.12000
charge    104  -0.06000
charge    105   0.00000
charge    106   0.06000
charge    107   0.52000
charge    108  -0.53000
charge    109  -0.44000
charge    110   0.45000
charge    111   0.70000
charge    112  -0.80000
charge    113  -0.28000
charge    114  -0.22000
charge    115  -0.16000
charge    116  -0.10000
charge    117   0.45000
charge    118  -0.45000
charge    119   0.00000
charge    120   0.47000
charge    121  -0.47000
charge    122   0.06000
charge    123  -0.40000
charge    124  -0.30000
charge    125  -0.24000
charge    126  -0.22000
charge    127   0.00000
charge    128   0.35000
charge    129   0.33000
charge    130   0.31000
charge    131   0.29000
charge    132   0.13000
charge    133   0.19000
charge    134   0.25000
charge    135   0.31000
charge    136  -0.80000
charge    137  -0.70000
charge    138   0.46000
charge    139   0.44000
charge    140   0.64000
charge    141   0.20000
charge    142  -0.11000
charge    143   0.19000
charge    144  -0.05000
charge    145   0.07500
charge    146  -0.05500
charge    147   0.13000
charge    148  -0.57000
charge    149   0.42000
charge    150  -0.00500
charge    151   0.29500
charge    152  -0.01500
charge    153   0.01500
charge    154   0.38500
charge    155   0.21500
charge    156  -0.49000
charge    157  -0.54000
charge    158   0.46000
charge    159  -0.05000
charge    160  -0.02000
charge    161   0.04000
charge    162   0.10000
charge    163  -0.09000
charge    164  -0.83400
charge    165   0.41700
charge    166  -0.82000
charge    167   0.41000
charge    168  -1.02600
charge    169   0.34200
charge    170  -1.30000
charge    171   0.30000
charge    172   1.00000
charge    173   1.00000
charge    174   1.00000
charge    175   1.00000
charge    176   1.00000
charge    177   2.00000
charge    178   2.00000
charge    179   2.00000
charge    180   2.00000
charge    181  -1.00000
charge    182  -1.00000
charge    183  -1.00000
charge    184   0.00000
charge    185   0.00000
charge    186   0.00000
charge    187   0.00000
charge    188   0.00000
charge    189   0.14500
charge    190   0.06000
charge    191  -0.12000
charge    192  -0.12000
charge    193  -0.12000
charge    194  -0.06000
charge    195  -0.06000
charge    196  -0.12000
charge    197  -0.12000
charge    198  -0.22000
charge    199  -0.12000
charge    200  -0.12000
charge    201  -0.00500
charge    202  -0.12000

imptors     5     5     5     1   2.200 180.000 2
imptors     5     5     5     6   2.200 180.000 2
imptors     5     5     5    10   2.200 180.000 2
imptors     5    36     5     6   2.200 180.000 2
imptors    35     5     5     6   2.200 180.000 2
imptors    37    34     5     6   2.200 180.000 2
imptors    23     1    21    22  21.000 180.000 2
imptors    23    29    21    22  21.000 180.000 2
imptors     1    21    23    24   2.000 180.000 2
imptors     1    21    23    42   2.000 180.000 2
imptors    24    21    23    24   2.000 180.000 2
imptors    28     1    27    28  21.000 180.000 2
imptors     1    33    32    31   2.000 180.000 2
imptors    31    33    32    31   2.000 180.000 2
imptors    32    32    33    32  21.000 180.000 2
imptors    35     5    34     1   2.200 180.000 2
imptors    34     5    35    36   2.200 180.000 2
imptors    37    35    36     5   2.200 180.000 2
imptors    36     5    37    24   2.000 180.000 2
imptors    40    38    37    24   2.000 180.000 2
imptors    37    37    38     6   2.200 180.000 2
imptors    37    41    38     6   2.200 180.000 2
imptors    40    41    39     1   2.200 180.000 2
imptors    40    41    39     6   2.200 180.000 2
imptors    37    39    40     1   2.200 180.000 2
imptors    37    39    40     6   2.200 180.000 2
imptors    37    40    40     1   2.200 180.000 2
imptors    37    40    40     6   2.200 180.000 2

torsion     1     1     1     1   1.740   0.000 1  -0.157 180.000 2   0.279   0.000 3
torsion     1     1     1     2   0.366   0.000 3
torsion     1     1     1    17   2.619   0.000 1  -0.620 180.000 2   0.258   0.000 3
torsion     1     1     1    21  -1.697   0.000 1  -0.456 180.000 2   0.585   0.000 3
torsion     1     1     1    23   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion     1     1     1    27  -3.185   0.000 1  -0.825 180.000 2   0.493   0.000 3
torsion     1     1     1    30   2.732   0.000 1  -0.229 180.000 2   0.485   0.000 3
torsion     1     1     1    32   1.964   0.000 1   0.659   0.000 3
torsion     1     1     1    42   1.740   0.000 1  -0.157 180.000 2   0.279   0.000 3
torsion     1     1     1    75   1.740   0.000 1  -0.157 180.000 2   0.279   0.000 3
torsion     2     1     1     2   0.318   0.000 3
torsion     2     1     1     5   0.462   0.000 3
torsion     2     1     1     7   0.468   0.000 3
torsion     2     1     1    15   0.452   0.000 3
torsion     2     1     1    17   0.452   0.000 3
torsion     2     1     1    21  -0.076   0.000 3
torsion     2     1     1    23   0.464   0.000 3
torsion     2     1     1    27  -0.225   0.000 3
torsion     2     1     1    30   0.384   0.000 3
torsion     2     1     1    32   0.464   0.000 3
torsion     2     1     1    34   0.462   0.000 3
torsion     2     1     1    39   0.462   0.000 3
torsion     2     1     1    40   0.462   0.000 3
torsion     2     1     1    42   0.366   0.000 3
torsion     2     1     1    69   0.366   0.000 3
torsion     2     1     1    70   0.366   0.000 3
torsion     2     1     1    75   0.366   0.000 3
torsion     2     1     1    77   0.366   0.000 3
torsion     5     1     1    21  -1.697   0.000 1  -0.456 180.000 2   0.585   0.000 3
torsion     5     1     1    23   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion     5     1     1    27  -1.697   0.000 1  -0.456 180.000 2   0.585   0.000 3
torsion     5     1     1    30   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion     7     1     1    21  -6.180   0.000 1
torsion     7     1     1    23   6.280   0.000 1  -1.467 180.000 2   2.030   0.000 3
torsion     7     1     1    27  -6.180   0.000 1
torsion     7     1     1    30   6.280   0.000 1  -1.467 180.000 2   2.030   0.000 3
torsion    15     1     1    21  -4.214   0.000 1  -2.114 180.000 2   0.969   0.000 3
torsion    15     1     1    23   0.583   0.000 1  -1.163 180.000 2   0.141   0.000 3
torsion    15     1     1    27  -4.214   0.000 1  -2.114 180.000 2   0.969   0.000 3
torsion    15     1     1    30   0.583   0.000 1  -1.163 180.000 2   0.141   0.000 3
torsion    17     1     1    21  -4.214   0.000 1  -2.114 180.000 2   0.969   0.000 3
torsion    17     1     1    23   0.583   0.000 1  -1.163 180.000 2   0.141   0.000 3
torsion    17     1     1    27  -4.214   0.000 1  -2.114 180.000 2   0.969   0.000 3
torsion    17     1     1    30   0.583   0.000 1  -1.163 180.000 2   0.141   0.000 3
torsion    21     1     1    21  -1.697   0.000 1  -0.456 180.000 2   0.585   0.000 3
torsion    21     1     1    23   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion    21     1     1    27  -1.697   0.000 1  -0.456 180.000 2   0.585   0.000 3
torsion    21     1     1    30   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion    21     1     1    34  -1.697   0.000 1  -0.456 180.000 2   0.585   0.000 3
torsion    21     1     1    39  -1.607   0.000 1   0.046 180.000 2
torsion    21     1     1    40  -1.607   0.000 1   0.046 180.000 2
torsion    23     1     1    27   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion    23     1     1    34   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion    23     1     1    39  -0.713   0.000 1   0.502 180.000 2   0.289   0.000 3
torsion    23     1     1    40  -0.713   0.000 1   0.502 180.000 2   0.289   0.000 3
torsion    27     1     1    27   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion    27     1     1    30   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion    27     1     1    34  -1.697   0.000 1  -0.456 180.000 2   0.585   0.000 3
torsion    27     1     1    39  -1.607   0.000 1   0.046 180.000 2
torsion    30     1     1    34   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion    32     1     1    77   1.964   0.000 1   0.659   0.000 3
torsion     1     1     5     5   0.000   0.000 1
torsion     2     1     5     5   0.000   0.000 1
torsion     1     1     7     8  -0.356   0.000 1  -0.174 180.000 2   0.492   0.000 3
torsion     2     1     7     8   0.450   0.000 3
torsion     1     1    15    18  -0.759   0.000 1  -0.282 180.000 2   0.603   0.000 3
torsion     2     1    15    18   0.451   0.000 3
torsion     1     1    17     1   0.925   0.000 1  -0.576 180.000 2   0.677   0.000 3
torsion     1     1    17    17   1.941   0.000 1  -0.836 180.000 2   0.935   0.000 3
torsion     2     1    17     1   0.647   0.000 3
torsion     2     1    17    17   0.558   0.000 3
torsion    71     1    17     1   0.925   0.000 1  -0.576 180.000 2   0.677   0.000 3
torsion     1     1    21    22   0.000   0.000 1
torsion     1     1    21    23   1.865   0.000 1   0.089 180.000 2   0.351   0.000 3
torsion     2     1    21    22   0.000   0.000 1
torsion     2     1    21    23   0.000   0.000 1
torsion    23     1    21    22   0.000   0.000 1
torsion    23     1    21    23   0.743   0.000 1   2.508 180.000 2  -0.805   0.000 3
torsion    30     1    21    22   0.000   0.000 1
torsion    30     1    21    23   1.816   0.000 1   1.222 180.000 2   1.581   0.000 3
torsion    65     1    21    22   0.000   0.000 1
torsion    65     1    21    23   1.865   0.000 1   0.089 180.000 2   0.351   0.000 3
torsion    66     1    21    22   0.000   0.000 1
torsion    66     1    21    23   1.865   0.000 1   0.089 180.000 2   0.351   0.000 3
torsion    67     1    21    22   0.000   0.000 1
torsion    67     1    21    23   1.865   0.000 1   0.089 180.000 2   0.351   0.000 3
torsion    68     1    21    22   0.000   0.000 1
torsion    68     1    21    23  -0.290   0.000 1   2.621 180.000 2  -1.778   0.000 3
torsion    69     1    21    22   0.000   0.000 1
torsion    69     1    21    23   1.865   0.000 1   0.089 180.000 2   0.351   0.000 3
torsion    70     1    21    22   0.000   0.000 1
torsion    70     1    21    23   1.865   0.000 1   0.089 180.000 2   0.351   0.000 3
torsion    71     1    21    22   0.000   0.000 1
torsion    71     1    21    23   1.865   0.000 1   0.089 180.000 2   0.351   0.000 3
torsion    72     1    21    22   0.000   0.000 1
torsion    72     1    21    23   1.865   0.000 1   0.089 180.000 2   0.351   0.000 3
torsion    73     1    21    22   0.000   0.000 1
torsion    73     1    21    23   1.865   0.000 1   0.089 180.000 2   0.351   0.000 3
torsion    74     1    21    22   0.000   0.000 1
torsion    74     1    21    23   1.865   0.000 1   0.089 180.000 2   0.351   0.000 3
torsion    75     1    21    22   0.000   0.000 1
torsion    75     1    21    23   1.865   0.000 1   0.089 180.000 2   0.351   0.000 3
torsion    76     1    21    22   0.000   0.000 1
torsion    76     1    21    23   1.865   0.000 1   0.089 180.000 2   0.351   0.000 3
torsion    77     1    21    22   0.000   0.000 1
torsion    77     1    21    23   1.865   0.000 1   0.089 180.000 2   0.351   0.000 3
torsion     1     1    23    21   0.519   0.000 1   0.877 180.000 2   5.233   0.000 3
torsion     1     1    23    24   0.000   0.000 1
torsion     1     1    23    42   4.753   0.000 1  -0.734 180.000 2
torsion     2     1    23     1   0.000   0.000 1
torsion     2     1    23    21   0.000   0.000 1
torsion     2     1    23    24   0.000   0.000 1
torsion     2     1    23    42   0.000   0.000 1
torsion    21     1    23    21  -0.596   0.000 1   0.279 180.000 2  -4.913   0.000 3
torsion    21     1    23    24   0.000   0.000 1
torsion    21     1    23    42  -1.737   0.000 1   1.251 180.000 2  -3.501   0.000 3
torsion    27     1    23    21  -2.365   0.000 1   0.912 180.000 2  -0.850   0.000 3
torsion    27     1    23    24   0.000   0.000 1
torsion    27     1    23    42  -1.737   0.000 1   1.251 180.000 2  -3.501   0.000 3
torsion    65     1    23    21   0.519   0.000 1   0.877 180.000 2   5.233   0.000 3
torsion    65     1    23    24   0.000   0.000 1
torsion    66     1    23    21   0.519   0.000 1   0.877 180.000 2   5.233   0.000 3
torsion    66     1    23    24   0.000   0.000 1
torsion    67     1    23    21   0.519   0.000 1   0.877 180.000 2   5.233   0.000 3
torsion    67     1    23    24   0.000   0.000 1
torsion    68     1    23    21   0.519   0.000 1   0.877 180.000 2   5.233   0.000 3
torsion    68     1    23    24   0.000   0.000 1
torsion    69     1    23    21   0.519   0.000 1   0.877 180.000 2   5.233   0.000 3
torsion    69     1    23    24   0.000   0.000 1
torsion    70     1    23    21   0.519   0.000 1   0.877 180.000 2   5.233   0.000 3
torsion    70     1    23    24   0.000   0.000 1
torsion    71     1    23    21   0.519   0.000 1   0.877 180.000 2   5.233   0.000 3
torsion    71     1    23    24   0.000   0.000 1
torsion    72     1    23    21   0.519   0.000 1   0.877 180.000 2   5.233   0.000 3
torsion    72     1    23    24   0.000   0.000 1
torsion    73     1    23    21   0.519   0.000 1   0.877 180.000 2   5.233   0.000 3
torsion    73     1    23    24   0.000   0.000 1
torsion    74     1    23    21   0.519   0.000 1   0.877 180.000 2   5.233   0.000 3
torsion    74     1    23    24   0.000   0.000 1
torsion    75     1    23    21   0.519   0.000 1   0.877 180.000 2   5.233   0.000 3
torsion    75     1    23    24   0.000   0.000 1
torsion    76     1    23    21   0.519   0.000 1   0.877 180.000 2   5.233   0.000 3
torsion    76     1    23    24   0.000   0.000 1
torsion    77     1    23    21   0.519   0.000 1   0.877 180.000 2   5.233   0.000 3
torsion    77     1    23    24   0.000   0.000 1
torsion     1     1    27    28   0.820 180.000 2
torsion     2     1    27    28   0.000   0.000 1
torsion    23     1    27    28   0.000   0.000 1
torsion    30     1    27    28   0.000   0.000 1
torsion    65     1    27    28   0.820 180.000 2
torsion    66     1    27    28   0.820 180.000 2
torsion    67     1    27    28   0.820 180.000 2
torsion    68     1    27    28   0.820 180.000 2
torsion    69     1    27    28   0.820 180.000 2
torsion    70     1    27    28   0.820 180.000 2
torsion    71     1    27    28   0.820 180.000 2
torsion    72     1    27    28   0.820 180.000 2
torsion    73     1    27    28   0.820 180.000 2
torsion    74     1    27    28   0.820 180.000 2
torsion    75     1    27    28   0.820 180.000 2
torsion    76     1    27    28   0.820 180.000 2
torsion    77     1    27    28   0.820 180.000 2
torsion     1     1    30     1   1.740   0.000 1  -0.157 180.000 2   0.279   0.000 3
torsion     1     1    30    31   0.347   0.000 3
torsion     2     1    30     1   0.366   0.000 3
torsion     2     1    30    31   0.261   0.000 3
torsion    21     1    30     1  -1.697   0.000 1  -0.456 180.000 2   0.585   0.000 3
torsion    21     1    30    31   0.347   0.000 3
torsion    27     1    30    31   0.347   0.000 3
torsion    65     1    30    31   0.347   0.000 3
torsion    66     1    30    31   0.347   0.000 3
torsion    67     1    30    31   0.347   0.000 3
torsion    68     1    30    31   0.347   0.000 3
torsion    69     1    30    31   0.347   0.000 3
torsion    70     1    30    31   0.347   0.000 3
torsion    71     1    30    31   0.347   0.000 3
torsion    72     1    30    31   0.347   0.000 3
torsion    73     1    30    31   0.347   0.000 3
torsion    74     1    30    31   0.347   0.000 3
torsion    75     1    30    31   0.347   0.000 3
torsion    76     1    30    31   0.347   0.000 3
torsion    77     1    30    31   0.347   0.000 3
torsion     1     1    32    31   0.000   0.000 1
torsion     1     1    32    33   1.829   0.000 1   0.243 180.000 2  -0.498   0.000 3
torsion     2     1    32    31   0.000   0.000 1
torsion     2     1    32    33   0.177   0.000 3
torsion     1     1    34     5  -0.714   0.000 1
torsion     1     1    34    35   0.000   0.000 1
torsion     2     1    34     5  -0.480   0.000 3
torsion     2     1    34    35   0.000   0.000 1
torsion     1     1    39    40   0.000   0.000 1
torsion     1     1    39    41  -0.543   0.000 1   0.014 180.000 2   0.700   0.000 3
torsion     2     1    39    40   0.000   0.000 1
torsion     2     1    39    41   0.419   0.000 3
torsion     1     1    40    37  -0.543   0.000 1   0.014 180.000 2   0.700   0.000 3
torsion     1     1    40    39   0.000   0.000 1
torsion     1     1    40    40   0.000   0.000 1
torsion     2     1    40    37   0.419   0.000 3
torsion     2     1    40    39   0.000   0.000 1
torsion     2     1    40    40   0.000   0.000 1
torsion     1     1    42     2   0.366   0.000 3
torsion     1     1    42    23   0.845   0.000 1  -0.962 180.000 2   0.713   0.000 3
torsion     2     1    42     2   0.318   0.000 3
torsion     2     1    42    23   0.464   0.000 3
torsion     2     1    65     2   0.318   0.000 3
torsion     2     1    65     7   0.468   0.000 3
torsion    21     1    65     2  -0.076   0.000 3
torsion    21     1    65     7  -5.654   0.000 1  -0.872 180.000 2
torsion    23     1    65     2   0.464   0.000 3
torsion    23     1    65     7   5.429   0.000 1  -0.879 180.000 2   1.058   0.000 3
torsion    27     1    65     2  -0.225   0.000 3
torsion    27     1    65     7  -5.654   0.000 1  -0.872 180.000 2
torsion    30     1    65     2   0.384   0.000 3
torsion    30     1    65     7   5.429   0.000 1  -0.879 180.000 2   1.058   0.000 3
torsion     2     1    66     2   0.318   0.000 3
torsion     2     1    66    15   0.452   0.000 3
torsion    21     1    66     2  -0.076   0.000 3
torsion    21     1    66    15  -4.344   0.000 1  -1.714 180.000 2
torsion    23     1    66     2   0.464   0.000 3
torsion    23     1    66    15   1.428   0.000 1   0.086 180.000 2   0.029   0.000 3
torsion    27     1    66     2  -0.225   0.000 3
torsion    27     1    66    15  -4.344   0.000 1  -1.714 180.000 2
torsion    30     1    66     2   0.384   0.000 3
torsion    30     1    66    15   1.428   0.000 1   0.086 180.000 2   0.029   0.000 3
torsion     2     1    67     2   0.318   0.000 3
torsion     2     1    67    21  -0.076   0.000 3
torsion    21     1    67     2  -0.076   0.000 3
torsion    21     1    67    21   1.045   0.000 1  -1.603 180.000 2
torsion    21     1    67    27   1.045   0.000 1  -1.603 180.000 2
torsion    23     1    67     2   0.464   0.000 3
torsion    23     1    67    21  -3.467   0.000 1  -0.677 180.000 2   1.465   0.000 3
torsion    27     1    67     2  -0.225   0.000 3
torsion    27     1    67    21  -1.697   0.000 1  -0.456 180.000 2   0.585   0.000 3
torsion    30     1    67     2   0.384   0.000 3
torsion    30     1    67    21  -3.467   0.000 1  -0.677 180.000 2   1.465   0.000 3
torsion     2     1    68     1   0.366   0.000 3
torsion     2     1    68     2   0.318   0.000 3
torsion    21     1    68     1  -2.692   0.000 1   0.836 180.000 2
torsion    21     1    68     2  -0.076   0.000 3
torsion    23     1    68     1   1.167   0.000 1  -0.526 180.000 2   0.805   0.000 3
torsion    23     1    68     2   0.464   0.000 3
torsion    27     1    68     1  -2.692   0.000 1   0.836 180.000 2
torsion    27     1    68     2  -0.225   0.000 3
torsion    30     1    68     1   1.167   0.000 1  -0.526 180.000 2   0.805   0.000 3
torsion    30     1    68     2   0.384   0.000 3
torsion     1     1    69     1   1.740   0.000 1  -0.157 180.000 2   0.279   0.000 3
torsion     1     1    69     2   0.366   0.000 3
torsion     2     1    69     1   0.366   0.000 3
torsion     2     1    69     2   0.318   0.000 3
torsion    21     1    69     1  -0.916   0.000 1   0.411 180.000 2
torsion    21     1    69     2  -0.076   0.000 3
torsion    23     1    69     1   0.528   0.000 1   0.323 180.000 2   0.517   0.000 3
torsion    23     1    69     2   0.464   0.000 3
torsion    27     1    69     1  -0.916   0.000 1   0.411 180.000 2
torsion    27     1    69     2  -0.225   0.000 3
torsion    30     1    69     1   0.528   0.000 1   0.323 180.000 2   0.517   0.000 3
torsion    30     1    69     2   0.384   0.000 3
torsion     1     1    70     1   1.740   0.000 1  -0.157 180.000 2   0.279   0.000 3
torsion     1     1    70     2   0.366   0.000 3
torsion     2     1    70     1   0.366   0.000 3
torsion     2     1    70     2   0.318   0.000 3
torsion    21     1    70     1   0.678   0.000 1   1.276 180.000 2
torsion    21     1    70     2  -0.076   0.000 3
torsion    23     1    70     1   2.647   0.000 1   0.954 180.000 2   0.522   0.000 3
torsion    23     1    70     2   0.464   0.000 3
torsion    27     1    70     1   0.678   0.000 1   1.276 180.000 2
torsion    27     1    70     2  -0.225   0.000 3
torsion    30     1    70     1   2.647   0.000 1   0.954 180.000 2   0.522   0.000 3
torsion    30     1    70     2   0.384   0.000 3
torsion     2     1    71     1   0.366   0.000 3
torsion     2     1    71     2   0.318   0.000 3
torsion    17     1    71     1   2.619   0.000 1  -0.620 180.000 2   0.258   0.000 3
torsion    17     1    71     2   0.452   0.000 3
torsion    21     1    71     1   0.384   0.000 1  -0.762 180.000 2
torsion    21     1    71     2  -0.076   0.000 3
torsion    23     1    71     1   1.493   0.000 1   0.199 180.000 2  -0.098   0.000 3
torsion    23     1    71     2   0.464   0.000 3
torsion    27     1    71     1   0.384   0.000 1  -0.762 180.000 2
torsion    27     1    71     2  -0.225   0.000 3
torsion    30     1    71     1   1.493   0.000 1   0.199 180.000 2  -0.098   0.000 3
torsion    30     1    71     2   0.384   0.000 3
torsion     2     1    72     2   0.318   0.000 3
torsion     2     1    72    34   0.462   0.000 3
torsion    21     1    72     2  -0.076   0.000 3
torsion    21     1    72    34  -1.058   0.000 1  -0.625 180.000 2
torsion    23     1    72     2   0.464   0.000 3
torsion    23     1    72    34  -1.294   0.000 1   0.562 180.000 2   0.094   0.000 3
torsion    27     1    72     2  -0.225   0.000 3
torsion    27     1    72    34  -1.058   0.000 1  -0.625 180.000 2
torsion    30     1    72     2   0.384   0.000 3
torsion    30     1    72    34  -1.294   0.000 1   0.562 180.000 2   0.094   0.000 3
torsion     2     1    73     2   0.318   0.000 3
torsion     2     1    73    27  -0.225   0.000 3
torsion    21     1    73     2  -0.076   0.000 3
torsion    21     1    73    27  -2.059   0.000 1   3.103 180.000 2
torsion    23     1    73     2   0.464   0.000 3
torsion    23     1    73    27  -4.500   0.000 1   0.958 180.000 2  -0.293   0.000 3
torsion    27     1    73     2  -0.225   0.000 3
torsion    27     1    73    27  -2.059   0.000 1   3.103 180.000 2
torsion    30     1    73     2   0.384   0.000 3
torsion    30     1    73    27  -4.500   0.000 1   0.958 180.000 2  -0.293   0.000 3
torsion     2     1    74     1   0.366   0.000 3
torsion     2     1    74     2   0.318   0.000 3
torsion    21     1    74     1  -1.618   0.000 1  -0.571 180.000 2
torsion    21     1    74     2  -0.076   0.000 3
torsion    23     1    74     1   4.952   0.000 1  -0.257 180.000 2  -0.235   0.000 3
torsion    23     1    74     2   0.464   0.000 3
torsion    27     1    74     1  -1.618   0.000 1  -0.571 180.000 2
torsion    27     1    74     2  -0.225   0.000 3
torsion    30     1    74     1   4.952   0.000 1  -0.257 180.000 2  -0.235   0.000 3
torsion    30     1    74     2   0.384   0.000 3
torsion     1     1    75     1   1.740   0.000 1  -0.157 180.000 2   0.279   0.000 3
torsion     1     1    75     2   0.366   0.000 3
torsion     2     1    75     1   0.366   0.000 3
torsion     2     1    75     2   0.318   0.000 3
torsion    21     1    75     1  -2.235   0.000 1  -0.536 180.000 2
torsion    21     1    75     2  -0.076   0.000 3
torsion    23     1    75     1   0.639   0.000 1  -0.214 180.000 2   0.399   0.000 3
torsion    23     1    75     2   0.464   0.000 3
torsion    27     1    75     1  -2.235   0.000 1  -0.536 180.000 2
torsion    27     1    75     2  -0.225   0.000 3
torsion    30     1    75     1   0.639   0.000 1  -0.214 180.000 2   0.399   0.000 3
torsion    30     1    75     2   0.384   0.000 3
torsion     2     1    76     2   0.318   0.000 3
torsion     2     1    76    40   0.462   0.000 3
torsion    21     1    76     2  -0.076   0.000 3
torsion    21     1    76    40   1.679   0.000 1   0.082 180.000 2
torsion    23     1    76     2   0.464   0.000 3
torsion    23     1    76    40   0.347   0.000 1  -0.350 180.000 2   1.468   0.000 3
torsion    27     1    76     2  -0.225   0.000 3
torsion    27     1    76    40   1.679   0.000 1   0.082 180.000 2
torsion    30     1    76     2   0.384   0.000 3
torsion    30     1    76    40   0.347   0.000 1  -0.350 180.000 2   1.468   0.000 3
torsion     1     1    77     1   1.740   0.000 1  -0.157 180.000 2   0.279   0.000 3
torsion     1     1    77     2   0.366   0.000 3
torsion     2     1    77     1   0.366   0.000 3
torsion     2     1    77     2   0.318   0.000 3
torsion    21     1    77     1  -0.678   0.000 1   1.653 180.000 2
torsion    21     1    77     2  -0.076   0.000 3
torsion    23     1    77     1   1.821   0.000 1   0.951 180.000 2   1.168   0.000 3
torsion    23     1    77     2   0.464   0.000 3
torsion    27     1    77     1  -0.678   0.000 1   1.653 180.000 2
torsion    27     1    77     2  -0.225   0.000 3
torsion    30     1    77     1   1.821   0.000 1   0.951 180.000 2   1.168   0.000 3
torsion    30     1    77     2   0.384   0.000 3
torsion     1     5     5     5   7.250 180.000 2
torsion     1     5     5     6   7.250 180.000 2
torsion     5     5     5     5   7.250 180.000 2
torsion     5     5     5     6   7.250 180.000 2
torsion     5     5     5    10   7.250 180.000 2
torsion     5     5     5    35   7.250 180.000 2
torsion     5     5     5    36   7.250 180.000 2
torsion     6     5     5     6   7.250 180.000 2
torsion     6     5     5    10   7.250 180.000 2
torsion     6     5     5    35   7.250 180.000 2
torsion     6     5     5    36   7.250 180.000 2
torsion     5     5    10     8   1.682 180.000 2
torsion     6     5    34     1  13.050 180.000 2
torsion     6     5    34    35  13.050 180.000 2
torsion     6     5    34    72  13.050 180.000 2
torsion    37     5    34     1  13.050 180.000 2
torsion    37     5    34    35  13.050 180.000 2
torsion    37     5    34    72  13.050 180.000 2
torsion     5     5    35    34   7.000 180.000 2
torsion     5     5    35    36   7.000 180.000 2
torsion     6     5    35    34   7.000 180.000 2
torsion     6     5    35    36   7.000 180.000 2
torsion     5     5    36    35   7.250 180.000 2
torsion     5     5    36    37   7.250 180.000 2
torsion     6     5    36    35   7.250 180.000 2
torsion     6     5    36    37   7.250 180.000 2
torsion     6     5    37    24   3.000 180.000 2
torsion     6     5    37    36   3.000 180.000 2
torsion    34     5    37    24   3.000 180.000 2
torsion    34     5    37    36   3.000 180.000 2
torsion     8     7    65     1  -0.991   0.000 1  -0.869 180.000 2   0.739   0.000 3
torsion     8     7    65     2   0.450   0.000 3
torsion    18    15    66     1  -0.759   0.000 1  -0.282 180.000 2   0.603   0.000 3
torsion    18    15    66     2   0.451   0.000 3
torsion     1    17    17     1  -7.414 180.000 2   1.705   0.000 3
torsion     1    21    23     1   2.300   0.000 1   6.089 180.000 2
torsion     1    21    23    24   4.900 180.000 2
torsion     1    21    23    42   2.300   0.000 1   6.089 180.000 2
torsion    22    21    23     1   6.089 180.000 2
torsion    22    21    23    24   4.900 180.000 2
torsion    22    21    23    42   6.089 180.000 2
torsion    29    21    23     1   6.089 180.000 2
torsion    29    21    23    24   4.900 180.000 2
torsion    29    21    23    42   6.089 180.000 2
torsion    67    21    23    24   4.900 180.000 2
torsion    22    21    67     1   0.000   0.000 1
torsion    22    21    67     2   0.000   0.000 1
torsion    23    21    67     1   0.546   0.000 1  -2.127 180.000 2  -0.832   0.000 3
torsion    23    21    67     2   0.000   0.000 1
torsion     1    23    42     1   2.859   0.000 1   2.058 180.000 2 -11.266   0.000 3
torsion     1    23    42     2   0.000   0.000 1
torsion    21    23    42     1   0.462 180.000 2
torsion    21    23    42     2   0.000   0.000 1
torsion    28    27    73     1   0.820 180.000 2
torsion    28    27    73     2   0.000   0.000 1
torsion     1    32    33    32   7.936 180.000 2
torsion    31    32    33    32   3.900 180.000 2
torsion     1    34    35     5   3.350 180.000 2
torsion     1    34    35    36   3.350 180.000 2
torsion     5    34    35     5   3.350 180.000 2
torsion     5    34    35    36   3.350 180.000 2
torsion    72    34    35     5   3.350 180.000 2
torsion    72    34    35    36   3.350 180.000 2
torsion     5    34    72     1  -0.714   0.000 1
torsion     5    34    72     2  -0.480   0.000 3
torsion    35    34    72     1   0.000   0.000 1
torsion    35    34    72     2   0.000   0.000 1
torsion     5    35    36     5   6.000 180.000 2
torsion     5    35    36    37   6.000 180.000 2
torsion    34    35    36     5   6.000 180.000 2
torsion    34    35    36    37   6.000 180.000 2
torsion     5    36    37     5   3.050 180.000 2
torsion     5    36    37    24   3.050 180.000 2
torsion    35    36    37     5   3.050 180.000 2
torsion    35    36    37    24   3.050 180.000 2
torsion    24    37    38     6   4.650 180.000 2
torsion    24    37    38    37   4.650 180.000 2
torsion    24    37    38    41   4.650 180.000 2
torsion    40    37    38     6   4.650 180.000 2
torsion    40    37    38    37   4.650 180.000 2
torsion    40    37    38    41   4.650 180.000 2
torsion    24    37    40     1   2.800 180.000 2
torsion    24    37    40     6   3.200 180.000 2
torsion    24    37    40    39   2.800 180.000 2
torsion    24    37    40    40   2.800 180.000 2
torsion    24    37    40    76   2.800 180.000 2
torsion    38    37    40     1   2.800 180.000 2
torsion    38    37    40     6   3.200 180.000 2
torsion    38    37    40    39   2.800 180.000 2
torsion    38    37    40    40   2.800 180.000 2
torsion    38    37    40    76   2.800 180.000 2
torsion     6    38    41    39  10.000 180.000 2
torsion    37    38    41    39  10.000 180.000 2
torsion     1    39    40     6  10.750 180.000 2
torsion     1    39    40    37  10.750 180.000 2
torsion     6    39    40     1  10.750 180.000 2
torsion     6    39    40    37  10.750 180.000 2
torsion    41    39    40     1  10.750 180.000 2
torsion    41    39    40     6  10.750 180.000 2
torsion    41    39    40    37  10.750 180.000 2
torsion     1    39    41    38   4.800 180.000 2
torsion     6    39    41    38   4.800 180.000 2
torsion    40    39    41    38   4.800 180.000 2
torsion     1    40    40     6  10.750 180.000 2
torsion     1    40    40    37  10.750 180.000 2
torsion     6    40    40    37  10.750 180.000 2
torsion     6    40    40    76  10.750 180.000 2
torsion    37    40    40    37  10.750 180.000 2
torsion    37    40    40    76  10.750 180.000 2
torsion    37    40    76     1  -0.543   0.000 1   0.014 180.000 2   0.700   0.000 3
torsion    37    40    76     2   0.419   0.000 3
torsion    40    40    76     1   0.000   0.000 1
torsion    40    40    76     2   0.000   0.000 1

ureybrad     44     43     44   38.25   1.5139
ureybrad     44     45     44   39.90   1.6330

vdw      0  0.000000000  0.000000000
vdw      1  3.500000000  0.066000000
vdw      2  2.500000000  0.030000000
vdw      3  3.550000000  0.076000000
vdw      4  2.420000000  0.030000000
vdw      5  3.550000000  0.070000000
vdw      6  2.420000000  0.030000000
vdw      7  3.120000000  0.170000000
vdw      8  0.000000000  0.000000000
vdw      9  3.250000000  0.062000000
vdw     10  3.070000000  0.170000000
vdw     11  2.940000000  0.061000000
vdw     12  2.900000000  0.140000000
vdw     13  3.000000000  0.140000000
vdw     14  3.500000000  0.066000000
vdw     15  3.600000000  0.425000000
vdw     16  3.700000000  0.250000000
vdw     17  3.600000000  0.355000000
vdw     18  0.000000000  0.000000000
vdw     19  3.250000000  0.170000000
vdw     20  0.000000000  0.000000000
vdw     21  3.750000000  0.105000000
vdw     22  2.960000000  0.210000000
vdw     23  3.250000000  0.170000000
vdw     24  0.000000000  0.000000000
vdw     25  2.500000000  0.020000000
vdw     26  3.000000000  0.170000000
vdw     27  3.750000000  0.105000000
vdw     28  2.960000000  0.210000000
vdw     29  2.420000000  0.015000000
vdw     30  3.250000000  0.170000000
vdw     31  0.000000000  0.000000000
vdw     32  3.250000000  0.170000000
vdw     33  2.250000000  0.050000000
vdw     34  3.550000000  0.070000000
vdw     35  3.550000000  0.070000000
vdw     36  3.550000000  0.070000000
vdw     37  3.250000000  0.170000000
vdw     38  3.550000000  0.070000000
vdw     39  3.550000000  0.070000000
vdw     40  3.550000000  0.070000000
vdw     41  3.250000000  0.170000000
vdw     42  3.500000000  0.066000000
vdw     43  3.150700000  0.152100000
vdw     44  0.000000000  0.000000000
vdw     45  3.165600000  0.155400000
vdw     46  3.360000000  0.210000000
vdw     47  3.200000000  0.250000000
vdw     48  2.126500000  0.018300000
vdw     49  3.330400000  0.002800000
vdw     50  4.934600000  0.000300000
vdw     51  5.621800000  0.000200000
vdw     52  6.716000000  0.000100000
vdw     53  1.644500000  0.875000000
vdw     54  2.412000000  0.449700000
vdw     55  3.102700000  0.118200000
vdw     56  3.816600000  0.047100000
vdw     57  2.733000000  0.720000000
vdw     58  4.417200000  0.118000000
vdw     59  4.623800000  0.090000000
vdw     60  2.556000000  0.020000000
vdw     61  2.780000000  0.069000000
vdw     62  3.401000000  0.233900000
vdw     63  3.624000000  0.317000000
vdw     64  3.935000000  0.433000000
vdw     65  3.500000000  0.066000000
vdw     66  3.500000000  0.066000000
vdw     67  3.500000000  0.066000000
vdw     68  3.500000000  0.066000000
vdw     69  3.500000000  0.066000000
vdw     70  3.500000000  0.066000000
vdw     71  3.500000000  0.066000000
vdw     72  3.500000000  0.066000000
vdw     73  3.500000000  0.066000000
vdw     74  3.500000000  0.066000000
vdw     75  3.500000000  0.066000000
vdw     76  3.500000000  0.066000000
vdw     77  3.500000000  0.066000000

