# This text appears to be taken from the "oplsaa.prm" file here:
# http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm

      ##############################
      ##                          ##
      ##  Force Field Definition  ##
      ##                          ##
      ##############################


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


      #############################
      ##                         ##
      ##  Literature References  ##
      ##                         ##
      #############################


#The parameters supplied with TINKER are from "OPLS All-Atom Parameters
#for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
#provided by W. L. Jorgensen, Yale University during June 2009. These
#parameters are taken from those distributed with BOSS Version 4.8.

#Note that "atom type" numbers and not "atom class" numbers are used
#to index van der Waals parameters, see the "vdwindex" keyword above

#The atom types with (UA) in the description are "united atom" values,
#ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
#attached atoms. All other parameters are "all-atom", OPLS-AA, including
#explicit hydrogen atoms.


      #############################
      ##                         ##
      ##  Atom Type Definitions  ##
      ##                         ##
      #############################


atom          1    1    F     "Fluoride -CH2-F (UA)"         9    18.998    1
atom          2    2    C2    "Fluoride -CH2-F (UA)"         6    14.027    2
atom          3    3    C     "Acetic Acid -COOH (UA)"       6    12.011    3
atom          4    4    O     "Acetic Acid >C=O (UA)"        8    15.999    1
atom          5    5    OH    "Acetic Acid -OH (UA)"         8    15.999    2
atom          6    6    C3    "Acetic Acid CH3- (UA)"        6    15.035    1
atom          7    7    HO    "Acetic Acid -OH (UA)"         1     1.008    1
atom          8    8    C4    "Methane CH4 (UA)"             6    16.043    0
atom          9    6    C3    "Ethane CH3- (UA)"             6    15.035    1
atom         10    6    C3    "N-Alkane CH3- (UA)"           6    15.035    1
atom         11    6    C3    "Isobutane CH3- (UA)"          6    15.035    1
atom         12    6    C3    "Neopentane CH3- (UA)"         6    15.035    1
atom         13    2    C2    "Alkanes -CH2- (UA)"           6    14.027    2
atom         14    9    C9    "1-Alkene CH2= (UA)"           6    14.027    1
atom         15   10    CH    "Isobutane CH (UA)"            6    13.019    3
atom         16   11    C8    "2-Alkene -CH= (UA)"           6    13.019    2
atom         17   12    CD    "Aromatic CH (UA)"             6    13.019    2
atom         18   13    CT    "Neopentane C (UA)"            6    12.011    4
atom         19   14    C7    "Isobutene >C= (UA)"           6    12.011    3
atom         20    5    OH    "Alcohol OH (UA)"              8    15.999    2
atom         21    7    HO    "Alcohol OH (UA)"              1     1.008    1
atom         22    6    C3    "Methanol CH3- (UA)"           6    15.035    1
atom         23    2    C2    "Ethanol -CH2OH (UA)"          6    14.027    2
atom         24   15    SH    "Hydrogen Sulfide H2S"        16    32.060    2
atom         25   15    SH    "Alkyl Sulfide RSH (UA)"      16    32.060    2
atom         26   16    S     "Thioether RSR (UA)"          16    32.060    2
atom         27   16    S     "Disulfide RSSR (UA)"         16    32.060    2
atom         28   17    HS    "Hydrogen Sulfide H2S"         1     1.008    1
atom         29   17    HS    "Alkyl Sulfide RSH (UA)"       1     1.008    1
atom         30    6    C3    "Methyl Sulfide CH3 (UA)"      6    15.035    1
atom         31    2    C2    "Alkyl Sulfide CH2 (UA)"       6    14.027    2
atom         32    6    C3    "Thioether CH3 (UA)"           6    15.035    1
atom         33    2    C2    "Thioether CH2 (UA)"           6    14.027    2
atom         34    6    C3    "Disulfide CH3 (UA)"           6    15.035    1
atom         35    2    C2    "Disulfide CH2 (UA)"           6    14.027    2
atom         36   18    NZ    "Acetonitrile -CN (UA)"        7    14.007    1
atom         37   19    CZ    "Acetonitrile -CN (UA)"        6    12.011    2
atom         38    6    C3    "Acetonitrile CH3 (UA)"        6    15.035    1
atom         39   20    OW    "TIP5P Water O"                8    15.999    4
atom         40   21    HW    "TIP5P Water H"                1     1.008    1
atom         41   22    LP    "TIP5P Water M"               99     0.000    1
atom         42   23    DM    "Dummy Atom"                  99     0.000    0
atom         43   24    He    "Helium Atom"                  2     4.003    0
atom         44   25    Ne    "Neon Atom"                   10    20.179    0
atom         45   26    Ar    "Argon Atom"                  18    39.948    0
atom         46   27    Kr    "Krypton Atom"                36    83.800    0
atom         47   28    Xe    "Xenon Atom"                  54   131.300    0
atom         48   10    CH    "Isopropanol >CHOH (UA)"       6    13.019    3
atom         49   13    CT    "t-Butanol COH (UA)"           6    12.011    4
atom         50   29    OS    "Ether ROR (UA)"               8    15.999    2
atom         51    6    C3    "Ether CH3-OR (UA)"            6    15.035    1
atom         52    2    C2    "Ether -CH2-OR (UA)"           6    14.027    2
atom         53   20    OW    "TIP3P Water O"                8    15.999    2
atom         54   21    HW    "TIP3P Water H"                1     1.008    1
atom         55   20    OW    "TIP4P Water O"                8    15.999    3
atom         56   21    HW    "TIP4P Water H"                1     1.008    1
atom         57   22    LP    "TIP4P Water M"               99     0.000    1
atom         58   20    OW    "TIP3F Water O"                8    15.999    2
atom         59   21    HW    "TIP3F Water H"                1     1.008    1
atom         60    2    C2    "Methylene Chloride (UA)"      6    14.027    2
atom         61   30    Cl    "Methylene Chloride (UA)"     17    35.453    1
atom         62   10    CH    "Chloroform CHCl3 (UA)"        6    12.011    3
atom         63   30    Cl    "Chloroform CHCl3 (UA)"       17    35.453    1
atom         64   13    CT    "Carbon Tetrachloride"         6    12.011    4
atom         65   30    Cl    "Carbon Tetrachloride"        17    35.453    1
atom         66   31    SZ    "DMSO >S=O (UA)"              16    32.060    3
atom         67   32    OY    "DMSO >S=O (UA)"               8    15.999    1
atom         68    6    C3    "DMSO CH3- (UA)"               6    15.035    1
atom         69   33    NT    "Ammonia NH3"                  7    14.007    3
atom         70   34    H     "Ammonia NH3"                  1     1.008    1
atom         71    4    O     "DMF C=O (UA)"                 8    15.999    1
atom         72   35    N     "DMF CON< (UA)"                7    14.007    3
atom         73    3    C     "DMF C=O (UA)"                 6    12.011    3
atom         74    6    C3    "DMF CH3- (UA)"                6    15.035    1
atom         75   20    OW    "SPC Water O"                  8    15.999    2
atom         76   21    HW    "SPC Water H"                  1     1.008    1
atom         77   13    CT    "Alkane CH3-"                  6    12.011    4
atom         78   13    CT    "Alkane -CH2-"                 6    12.011    4
atom         79   13    CT    "Alkane >CH-"                  6    12.011    4
atom         80   13    CT    "Methane CH4"                  6    12.011    4
atom         81   13    CT    "Alkane >C<"                   6    12.011    4
atom         82   36    HC    "Alkane H-C"                   1     1.008    1
atom         83   37    CM    "Alkene R2-C="                 6    12.011    3
atom         84   37    CM    "Alkene RH-C="                 6    12.011    3
atom         85   37    CM    "Alkene H2-C="                 6    12.011    3
atom         86   36    HC    "Alkene H-C="                  1     1.008    1
atom         87   38    CA    "Aromatic C"                   6    12.011    3
atom         88   39    HA    "Aromatic H-C"                 1     1.008    1
atom         89   38    CA    "Naphthalene Fusion C"         6    12.011    3
atom         90   13    CT    "Ethyl Benzene CH3-"           6    12.011    4
atom         91   13    CT    "Ethyl Benzene -CH2-"          6    12.011    4
atom         92   40    C=    "Diene =CH-CH="                6    12.011    3
atom         93    5    OH    "Alcohol -OH"                  8    15.999    2
atom         94    7    HO    "Alcohol -OH"                  1     1.008    1
atom         95   36    HC    "Methanol CH3-"                1     1.008    1
atom         96   13    CT    "Alcohol CH3OH & RCH2OH"       6    12.011    4
atom         97   13    CT    "Alcohol R2CHOH"               6    12.011    4
atom         98   13    CT    "Alcohol R3COH"                6    12.011    4
atom         99   13    CT    "Trifluoroethanol -CH2-"       6    12.011    4
atom        100   13    CT    "Trifluoroethanol CF3-"        6    12.011    4
atom        101    5    OH    "Trifluoroethanol -OH"         8    15.999    2
atom        102    7    HO    "Trifluoroethanol -OH"         1     1.008    1
atom        103    1    F     "Trifluoroethanol F"           9    18.998    1
atom        104   36    HC    "Trifluoroethanol -CH2-"       1     1.008    1
atom        105   38    CA    "Phenol C-OH"                  6    12.011    3
atom        106    5    OH    "Phenol -OH"                   8    15.999    2
atom        107    7    HO    "Phenol -OH"                   1     1.008    1
atom        108    5    OH    "Diol -OH"                     8    15.999    2
atom        109    7    HO    "Diol -OH"                     1     1.008    1
atom        110    5    OH    "Triol -OH"                    8    15.999    2
atom        111    7    HO    "Triol -OH"                    1     1.008    1
atom        112   13    CT    "Diol & Triol -CH2OH"          6    12.011    4
atom        113   13    CT    "Diol & Triol -CHROH"          6    12.011    4
atom        114   13    CT    "Diol & Triol -CR2OH"          6    12.011    4
atom        115   36    HC    "Diol & Triol H-COH"           1     1.008    1
atom        116   29    OS    "Diphenyl Ether"               8    15.999    2
atom        117   40    C=    "Diene =CR-CR="                6    12.011    3
atom        118   29    OS    "Anisole -OCH3"                8    15.999    1
atom        119   29    OS    "Dialkyl Ether -O-"            8    15.999    2
atom        120   13    CT    "Methyl Ether CH3OR"           6    12.011    4
atom        121   13    CT    "Ethyl Ether -CH2OR"           6    12.011    4
atom        122   13    CT    "Isopropyl Ether >CHOR"        6    12.011    4
atom        123   13    CT    "t-Butyl Ether COR"            6    12.011    4
atom        124   36    HC    "Alkyl Ether H-COR"            1     1.008    1
atom        125   29    OS    "Acetal RO-CR2OX"              8    15.999    4
atom        126    5    OH    "Hemiacetal -OH"               8    15.999    2
atom        127    7    HO    "Hemiacetal -OH"               1     1.008    1
atom        128   41    CO    "Acetal RO-CH2-OR"             6    12.011    4
atom        129   36    HC    "Acetal RO-CH2-OR"             1     1.008    1
atom        130   41    CO    "Hemiacetal RO-CH2-OH"         6    12.011    4
atom        131   36    HC    "Hemiacetal RO-CH2-OH"         1     1.008    1
atom        132   41    CO    "Acetal RO-CHR-OR"             6    12.011    4
atom        133   36    HC    "Acetal RO-CHR-OR"             1     1.008    1
atom        134   41    CO    "Hemiacetal RO-CHR-OH"         6    12.011    4
atom        135   36    HC    "Hemiacetal RO-CHR-OH"         1     1.008    1
atom        136   41    CO    "Acetal RO-CR2-OR"             6    12.011    4
atom        137   41    CO    "Hemiacetal RO-CR2-OH"         6    12.011    4
atom        138   38    CA    "Anisole C-OCH3"               6    12.011    4
atom        139   15    SH    "Thiol -SH"                   16    32.060    2
atom        140   15    SH    "Hydrogen Sulfide H2S"        16    32.060    2
atom        141   16    S     "Sulfide -S-"                 16    32.060    2
atom        142   16    S     "Disulfide -S-S-"             16    32.060    2
atom        143   17    HS    "Thiol -SH"                    1     1.008    1
atom        144   17    HS    "Hydrogen Sulfide H2S"         1     1.008    1
atom        145   13    CT    "Thiol -CH2-SH"                6    12.011    4
atom        146   13    CT    "Thiol >CH-SH"                 6    12.011    4
atom        147   13    CT    "Thiol C-SH"                   6    12.011    4
atom        148   13    CT    "Methyl Sulfide CH3-SR"        6    12.011    4
atom        149   13    CT    "Sulfide RCH2-SR"              6    12.011    4
atom        150   13    CT    "Sulfide R2CH-SR"              6    12.011    4
atom        151   13    CT    "Sulfide R3C-SR"               6    12.011    4
atom        152   13    CT    "Disulfide CH3-S-SR"           6    12.011    4
atom        153   13    CT    "Disulfide RCH2-S-SR"          6    12.011    4
atom        154   13    CT    "Disulfide R2CH-S-SR"          6    12.011    4
atom        155   13    CT    "Disulfide R3C-S-SR"           6    12.011    4
atom        156   13    CT    "Methanethiol CH3-SH"          6    12.011    4
atom        157   13    CT    "Benzyl Alcohol -CH2OH"        6    12.011    4
atom        158   13    CT    "Benzyl Alcohol -CHROH"        6    12.011    4
atom        159   13    CT    "Benzyl Alcohol -CR2OH"        6    12.011    4
atom        160   38    CA    "Benzyl Alcohol/Nitrile"       6    12.011    3
atom        161   16    S     "Thioanisole -SCH3"           16    32.060    2
atom        162   13    CT    "RCH2-NH2 & GLY CA"            6    12.011    4
atom        163   13    CT    "RCHR-NH2 & ALA CA"            6    12.011    4
atom        164   13    CT    "R3C-NH2 & AIB CA"             6    12.011    4
atom        165   30    Cl    "Chloroalkene Cl-CH="         17    35.453    1
atom        166   37    CM    "Chloroalkene Cl-CH="          6    12.011    3
atom        167   38    CA    "Thioanisole C-SCH3"           6    12.011    3
atom        168   13    CT    "Amide -NH-CHR2"               6    12.011    4
atom        169   13    CT    "Amide -NH-CR3"                6    12.011    4
atom        170    3    C     "Benzophenone C=O"             6    12.011    3
atom        171    3    C     "Benzaldehyde C=O"             6    12.011    3
atom        172    3    C     "Acetophenone C=O"             6    12.011    3
atom        173    3    C     "Benzamide C=O"                6    12.011    3
atom        174    3    C     "Amide C=O"                    6    12.011    3
atom        175    4    O     "Amide C=O"                    8    15.999    1
atom        176   35    N     "Amide -CO-NH2"                7    14.007    3
atom        177   35    N     "Amide -CO-NHR"                7    14.007    3
atom        178   35    N     "Amide -CO-NR2"                7    14.007    3
atom        179   34    H     "Amide -CO-NH2"                1     1.008    1
atom        180   34    H     "Amide -CO-NHR"                1     1.008    1
atom        181   13    CT    "Amide -NH-CH3"                6    12.011    4
atom        182   13    CT    "Amide -NR-CH3"                6    12.011    4
atom        183   13    CT    "Amide -NH-CH2R"               6    12.011    4
atom        184   13    CT    "Amide -NR-CH2R & PRO CD"      6    12.011    4
atom        185   13    CT    "Amide -NR-CHR2 & PRO CA"      6    12.011    4
atom        186    3    C     "Urea C=O"                     6    12.011    3
atom        187    4    O     "Urea C=O"                     8    15.999    1
atom        188   35    N     "Urea -NH2"                    7    14.007    3
atom        189   34    H     "Urea -NH2"                    1     1.008    1
atom        190   35    N     "Imide -NH-"                   7    14.007    3
atom        191    3    C     "Imide C=O"                    6    12.011    3
atom        192    4    O     "Imide C=O"                    8    15.999    1
atom        193   34    H     "Imide -NH-"                   1     1.008    1
atom        194   36    HC    "Formimide H-C=O"              1     1.008    1
atom        195   13    CT    "Imide CH3-CONHCO-"            6    12.011    4
atom        196   13    CT    "Imide -CH2-CONHCO-"           6    12.011    4
atom        197   13    CT    "Imide >CH-CONHCO-"            6    12.011    4
atom        198   13    CT    "Imide C-CONHCO-"              6    12.011    4
atom        199   38    CA    "Benzonitrile C-CN"            6    12.011    3
atom        200   19    CZ    "Benzonitrile -CN"             6    12.011    2
atom        201   18    NZ    "Benzonitrile -CN"             7    14.007    1
atom        202   38    CA    "Chlorobenzene C-Cl"           6    12.011    3
atom        203   30    Cl    "Chlorobenzene C-Cl"          17    35.453    1
atom        204   35    N     "N-Phenylacetamide N"          7    14.007    3
atom        205   38    CA    "N-Phenylacetamide N-CA"       6    12.011    3
atom        206    3    C     "Carboxylic Acid -COOH"        6    12.011    3
atom        207    5    OH    "Carboxylic Acid C=O"          8    15.999    1
atom        208    4    O     "Carboxylic Acid -OH"          8    15.999    2
atom        209    7    HO    "Carboxylic Acid -COOH"        1     1.008    1
atom        210    3    C     "Carboxylate COO-"             6    12.011    3
atom        211   42    O2    "Carboxylate COO-"             8    15.999    1
atom        212   13    CT    "Carboxylate CH3-COO-"         6    12.011    4
atom        213   13    CT    "Carboxylate RCH2-COO-"        6    12.011    4
atom        214   13    CT    "Carboxylate R2CH-COO-"        6    12.011    4
atom        215   13    CT    "Carboxylate R3C-COO-"         6    12.011    4
atom        216    3    C     "Aldehyde/Acyl Halide C=O"     6    12.011    3
atom        217    4    O     "Aldyhyde/Acyl Halide C=O"     8    15.999    1
atom        218   36    HC    "Aldehyde/Formamide HCO-"      1     1.008    1
atom        219    3    C     "Ketone C=O"                   6    12.011    3
atom        220    4    O     "Ketone C=O"                   8    15.999    1
atom        221   36    HC    "Acyl H-C-COX"                 1     1.008    1
atom        222   13    CT    "C-Terminal ALA CA"            6    12.011    4
atom        223   13    CT    "C-Terminal GLY CA"            6    12.011    4
atom        224   13    CT    "C-Terminal AIB CA"            6    12.011    4
atom        225   13    CT    "C-Terminal PRO CA"            6    12.011    4
atom        226   43    N3    "Ammonium NH4+"                7    14.007    4
atom        227   43    N3    "Ammonium RNH3+"               7    14.007    4
atom        228   43    N3    "Ammonium R4N+"                7    14.007    4
atom        229   44    H3    "Ammonium NH4+"                1     1.008    1
atom        230   44    H3    "Ammonium RNH3+"               1     1.008    1
atom        231   13    CT    "Ammonium CH3-NH3+"            6    12.011    4
atom        232   13    CT    "CH3NH3+/N-Term GLY CA"        6    12.011    4
atom        233   13    CT    "RCH2NH3+/N-Term ALA CA"       6    12.011    4
atom        234   13    CT    "R3C-NH3+/N-Term AIB CA"       6    12.011    4
atom        235   13    CT    "N-Terminal PRO CA"            6    12.011    4
atom        236   13    CT    "N-Terminal PRO CD"            6    12.011    4
atom        237   13    CT    "Ammonium CH3-NH2R+"           6    12.011    4
atom        238   13    CT    "GLY Zwitterion CA"            6    12.011    4
atom        239   13    CT    "ALA Zwitterion CA"            6    12.011    4
atom        240   45    N2    "Guanidinium -NH2"             7    14.007    3
atom        241   44    H3    "Guanidinium -NH2"             1     1.008    1
atom        242   38    CA    "Guanidinium C+"               6    12.011    3
atom        243   45    N2    "Guanidinium -NHR"             7    14.007    3
atom        244   44    H3    "Guanidinium -NHR"             1     1.008    1
atom        245   13    CT    "Me Guanidinium CH3-"          6    12.011    4
atom        246   13    CT    "Et Guanidinium CH3-"          6    12.011    4
atom        247   13    CT    "Et Guan -CH2- & ARG CD"       6    12.011    4
atom        248   13    CT    "Pr Guan -CH2- & ARG CG"       6    12.011    4
atom        249   43    N3    "Ammonium R2NH2+"              7    14.007    4
atom        250   44    H3    "Ammonium R2NH2+"              1     1.008    1
atom        251   46    NC    "Diaminopyridine N1"           7    14.007    2
atom        252   38    CA    "Diaminopyridine C2"           6    12.011    3
atom        253   45    N2    "Diaminopyridine -NH2"         7    14.007    3
atom        254   34    H     "Diaminopyridine -NH2"         1     1.008    3
atom        255   38    CA    "Diaminopyridine C3"           6    12.011    3
atom        256   39    HA    "Diaminopyridine H3"           1     1.008    1
atom        257   38    CA    "Diaminopyridine C4"           6    12.011    3
atom        258   39    HA    "Diaminopyridine H4"           1     1.008    1
atom        259   47    NA    "Uracil & Thymine N1"          7    14.007    3
atom        260    3    C     "Uracil & Thymine C2"          6    12.011    3
atom        261   47    NA    "Uracil & Thymine N3"          7    14.007    3
atom        262    3    C     "Uracil & Thymine C4"          6    12.011    3
atom        263   37    CM    "Uracil & Thymine C5"          6    12.011    3
atom        264   37    CM    "Uracil & Thymine C6"          6    12.011    3
atom        265   34    H     "Uracil & Thymine HN1"         1     1.008    1
atom        266    4    O     "Uracil & Thymine O2"          8    15.999    1
atom        267   34    H     "Uracil & Thymine HN3"         1     1.008    1
atom        268    4    O     "Uracil & Thymine O4"          8    15.999    1
atom        269   36    HC    "Uracil & Thymine HC5"         1     1.008    1
atom        270   36    HC    "Uracil & Thymine HC6"         1     1.008    1
atom        271   13    CT    "Thymine CH3-"                 6    12.011    4
atom        272   36    HC    "Thymine CH3-"                 1     1.008    1
atom        273   47    NA    "Cytosine N1"                  7    14.007    3
atom        274    3    C     "Cytosine C2"                  6    12.011    3
atom        275   46    NC    "Cytosine N3"                  7    14.007    2
atom        276   38    CA    "Cytosine C4"                  6    12.011    3
atom        277   37    CM    "Cytosine C5"                  6    12.011    3
atom        278   37    CM    "Cytosine C6"                  6    12.011    3
atom        279   34    H     "Cytosine HN1"                 1     1.008    1
atom        280    4    O     "Cytosine O2"                  8    15.999    1
atom        281   45    N2    "Cytosine NH2-"                7    14.007    3
atom        282   34    H     "Cytosine NH2- (N3)"           1     1.008    1
atom        283   34    H     "Cytosine NH2- (C5)"           1     1.008    1
atom        284   36    HC    "Cytosine HC5"                 1     1.008    1
atom        285   48    H4    "Cytosine HC6"                 1     1.008    1
atom        286   46    NC    "Adenine N1"                   7    14.007    2
atom        287   49    CQ    "Adenine C2"                   6    12.011    3
atom        288   46    NC    "Adenine N3"                   7    14.007    2
atom        289   50    CB    "Adenine C4"                   6    12.011    3
atom        290   50    CB    "Adenine C5"                   6    12.011    3
atom        291   38    CA    "Adenine C6"                   6    12.011    3
atom        292   51    NB    "Adenine & Guanine N7"         7    14.007    2
atom        293   52    CK    "Adenine & Guanine C8"         6    12.011    3
atom        294   47    NA    "Adenine & Guanine N9"         7    14.007    2
atom        295   53    H5    "Adenine HC2"                  1     1.008    1
atom        296   45    N2    "Adenine NH2-"                 7    14.007    3
atom        297   34    H     "Adenine NH2- (N1)"            1     1.008    1
atom        298   34    H     "Adenine NH2- (C5)"            1     1.008    1
atom        299   53    H5    "Adenine & Guanine HC8"        1     1.008    1
atom        300   34    H     "Adenine & Guanine HN9"        1     1.008    1
atom        301   47    NA    "Guanine N1"                   7    14.007    3
atom        302   38    CA    "Guanine C2"                   6    12.011    3
atom        303   46    NC    "Guanine N3"                   7    14.007    2
atom        304   50    CB    "Guanine C4"                   6    12.011    3
atom        305   50    CB    "Guanine C5"                   6    12.011    3
atom        306    3    C     "Guanine C6"                   6    12.011    3
atom        307   34    H     "Guanine HN1"                  1     1.008    1
atom        308   45    N2    "Guanine NH2-"                 7    14.007    3
atom        309   34    H     "Guanine NH2-"                 1     1.008    1
atom        310    4    O     "Guanine O6"                   8    15.999    1
atom        311   13    CT    "9-Me A & 9-Me-G CH3-"         6    12.011    4
atom        312   36    HC    "9-Me-A & 9-Me-G CH3-"         1     1.008    1
atom        313   13    CT    "1-Me-U & 1-Me-T CH3-"         6    12.011    4
atom        314   36    HC    "1-Me-U & 1-Me-T CH3-"         1     1.008    1
atom        315   13    CT    "1-Me-Cytosine CH3-"           6    12.011    4
atom        316   36    HC    "1-Me-Cytosine CH3-"           1     1.008    1
atom        317   47    NA    "CytosineH+ N1"                7    14.007    3
atom        318    3    C     "CytosineH+ C2"                6    12.011    3
atom        319   47    NA    "CytosineH+ N3"                7    14.007    3
atom        320   38    CA    "CytosineH+ C4"                6    12.011    3
atom        321   37    CM    "CytosineH+ C5"                6    12.011    3
atom        322   37    CM    "CytosineH+ C6"                6    12.011    3
atom        323   34    H     "CytosineH+ HN1"               1     1.008    1
atom        324    4    O     "CytosineH+ O2"                8    15.999    1
atom        325   34    H     "CytosineH+ HN3"               1     1.008    1
atom        326   45    N2    "CytosineH+ NH2-"              7    14.007    3
atom        327   34    H     "CytosineH+ NH2- (N3)"         1     1.008    1
atom        328   34    H     "CytosineH+ NH2- (C5)"         1     1.008    1
atom        329   39    HA    "CytosineH+ HC5"               1     1.008    1
atom        330   48    H4    "CytosineH+ HC6"               1     1.008    1
atom        331   13    CT    "1-Me-CytosineH+ CH3-"         6    12.011    4
atom        332   36    HC    "1-Me-CytosineH+ CH3-"         1     1.008    1
atom        333   54    P     "DiMePhosphate P (UA)"        15    30.974    4
atom        334   42    O2    "DiMePhosphate O=P-O (UA)"     8    15.999    1
atom        335   29    OS    "DiMePhosphate CH3-O (UA)"     8    15.999    2
atom        336   13    CT    "DiMePhosphate CH3-O (UA)"     6    15.035    1
atom        337   37    CM    "Trifluorothymine CF3-"        6    12.011    4
atom        338   30    Cl    "Chloroalkene Cl2-C="         17    35.453    1
atom        339   37    CM    "Chloroalkene Cl2-C="          6    12.011    3
atom        340    1    F     "Fluoride Ion F-"              9    18.998    0
atom        341   30    Cl    "Chloride Ion Cl-"            17    35.453    0
atom        342   55    Br    "Bromide Ion Br-"             35    79.904    0
atom        343   56    I     "Iodide Ion I-"               53   126.905    0
atom        344   57    N4    "Ammonium Ion NH4+ (UA)"       7    18.039    0
atom        345   58    Li    "Lithium Ion Li+"              3     6.941    0
atom        346   59    Na    "Sodium Ion Na+"              11    22.990    0
atom        347   60    K     "Potassium Ion K+"            19    39.098    0
atom        348   61    Rb    "Rubidium Ion Rb+"            37    85.468    0
atom        349   62    Cs    "Cesium Ion Cs+"              55   132.905    0
atom        350   63    Mg    "Magnesium Ion Mg+2"          12    24.305    0
atom        351   64    Ca    "Calcium Ion Ca+2"            20    40.080    0
atom        352   65    Sr    "Strontium Ion Sr+2"          38    87.620    0
atom        353   66    Ba    "Barium Ion Ba+2"             56   137.330    0
atom        354    6    C3    "Methyl Thiolate CH3S-"        6    12.011    4
atom        355   36    HC    "Methyl Thiolate CH3S-"        1     1.008    1
atom        356   15    SH    "Methyl Thiolate CH3S-"       16    32.060    1
atom        357    6    C3    "Methoxide CH3O-"              6    12.011    4
atom        358   36    HC    "Methoxide CH3O-"              1     1.008    1
atom        359    5    OH    "Methoxide CH3O-"              8    15.999    1
atom        360   13    CT    "Nitrile Anion CNCH2-"         6    12.011    3
atom        361   36    HC    "Nitrile Anion CNCH2-"         1     1.008    1
atom        362   19    CZ    "Nitrile Anion CNCH2-"         6    12.011    2
atom        363   18    NZ    "Nitrile Anion CNCH2-"         7    14.007    1
atom        364    6    C3    "Me Amine Anion CH3NH-"        6    12.011    4
atom        365   36    HC    "Me Amine Anion CH3NH-"        1     1.008    1
atom        366   43    N3    "Me Amine Anion CH3NH-"        7    14.007    2
atom        367   34    H     "Methyl Amine Anion"           1     1.008    1
atom        368    6    C3    "Ethyl Anion CH3-CH2-"         6    12.011    4
atom        369   36    HC    "Ethyl Anion CH3-CH2-"         1     1.008    1
atom        370   13    CT    "Ethyl Anion CH3-CH2-"         6    12.011    4
atom        371   36    HC    "Ethyl Anion CH3-CH2-"         1     1.008    1
atom        372   22    LP    "Ethyl Anion CH3-CH2-"        99     0.000    1
atom        373    5    OH    "Hydroxide Ion OH-"            8    15.999    1
atom        374    7    HO    "Hydroxide Ion OH-"            1     1.008    1
atom        375   67    U     "Uranyl Ion UO2+"             92   238.029    2
atom        376   68    OU    "Uranyl Ion UO2+"              8    15.999    1
atom        377   29    OS    "GTP O-(POn)2"                 8    15.999    2
atom        378   54    P     "DiMe Phosphate P"            15    30.974    4
atom        379   42    O2    "DiMe Phosphate O=P-O"         8    15.999    1
atom        380   29    OS    "DiMe Phosphate CH3-O"         8    15.999    1
atom        381   13    CT    "DiMe Phosphate CH3-O"         6    12.011    4
atom        382   36    HC    "DiMe Phosphate CH3-O"         1     1.008    1
atom        383   54    P     "Me Phosphate P"              15    30.974    4
atom        384   42    O2    "Me Phosphate O=PO2"           8    15.999    1
atom        385   29    OS    "Me Phosphate CH3-O"           8    15.999    1
atom        386   13    CT    "Me Phosphate CH3-O"           6    12.011    4
atom        387   36    HC    "Me Phosphate CH3-O"           1     1.008    1
atom        388   54    P     "Me MePhosphonate P"          15    30.974    4
atom        389   42    O2    "Me MePhosphonate O=P-O"       8    15.999    1
atom        390   29    OS    "Me MePhosphonate CH3-O"       8    15.999    1
atom        391   13    CT    "Me MePhosphonate CH3-O"       6    12.011    4
atom        392   36    HC    "Me MePhosphonate CH3-O"       1     1.008    1
atom        393   13    CT    "Me MePhosphonate CH3-P"       6    12.011    4
atom        394   36    HC    "Me MePhosphonate CH3-P"       1     1.008    1
atom        395   38    CA    "Bz MePhosphonate Cipso"       6    12.011    3
atom        396   13    CT    "Bz MePhosphonate CH3-O"       6    12.011    4
atom        397   36    HC    "Bz MePhosphonate CH3-O"       1     1.008    1
atom        398   38    CA    "Me BzPhosphonate Cipso"       6    12.011    3
atom        399   13    CT    "Me BzPhosphonate CH3-P"       6    12.011    4
atom        400   36    HC    "Me BzPhosphonate CH3-P"       1     1.008    1
atom        401   38    CA    "Ph Phosphate Cipso"           6    12.011    3
atom        402   13    CT    "Barbiturate C6(R2)"           6    12.011    4
atom        403    3    C     "Ester -COOR"                  6    12.011    3
atom        404    4    O     "Ester C=O"                    8    15.999    1
atom        405   29    OS    "Ester CO-O-R"                 8    15.999    2
atom        406   13    CT    "Methyl Ester -OCH3"           6    12.011    4
atom        407   36    HC    "Methyl Ester -OCH3"           1     1.008    1
atom        408    3    C     "Benzoic Acid -COOH"           6    12.011    3
atom        409    3    C     "Aryl Ester -COOR"             6    12.011    3
atom        410   38    CA    "Phenyl Ester Cipso"           6    12.011    3
atom        411   29    OS    "Phenyl Ester -OPh"            8    15.999    2
atom        412   69    SY    "Sulfonamide -SO2N<"          16    32.060    4
atom        413   32    OY    "Sulfonamide -SO2N<"           8    15.999    1
atom        414   13    CT    "Sulfonamide CH3-S"            6    12.011    4
atom        415   36    HC    "Sulfonamide CH3-S"            1     1.008    1
atom        416   35    N     "Sulfonamide -SO2NH2"          7    14.007    3
atom        417   34    H     "Sulfonamide -SO2NH2"          1     1.008    1
atom        418   35    N     "Sulfonamide -SO2NHR"          7    14.007    3
atom        419   34    H     "Sulfonamide -SO2NHR"          1     1.008    1
atom        420   13    CT    "N-Me Sulfonamide CH3-"        6    12.011    4
atom        421   36    HC    "N-Me Sulfonamide CH3-"        1     1.008    1
atom        422   13    CT    "Sulfonamide N-CH2-R"          6    12.011    4
atom        423   36    HC    "Sulfonamide N-CH2-R"          1     1.008    1
atom        424   13    CT    "N-Et Sulfonamide CH3-"        6    12.011    4
atom        425   36    HC    "N-Et Sulfonamide CH3-"        1     1.008    1
atom        426   38    CA    "Aryl Sulfonamide C-SO2N"      6    12.011    3
atom        427   38    CA    "Aryl Sulfoxide C-S=O"         6    12.011    3
atom        428   13    CT    "Et Ester -OCH2R"              6    12.011    4
atom        429   13    CT    "i-Pr Ester -OCHR2"            6    12.011    4
atom        430   13    CT    "t-Bu Ester -OCR3"             6    12.011    4
atom        431   69    SY    "Sulfone R-SO2-R"             16    32.060    4
atom        432   32    OY    "Sulfone R-SO2-R"              8    15.999    1
atom        433   31    SZ    "Alkyl Aryl Sulfoxide"        16    32.060    3
atom        434   31    SZ    "Dialkyl Sulfoxide"           16    32.060    3
atom        435   32    OY    "Sulfoxide R-SO-R"             8    15.999    1
atom        436   13    CT    "Sulfoxide CH3-SO-R"           6    12.011    4
atom        437   13    CT    "Sulfoxide -CH2-SO-R"          6    12.011    4
atom        438   70    C*    "TRP CG"                       6    12.011    3
atom        439   50    CB    "TRP CD"                       6    12.011    3
atom        440   71    CN    "TRP CE"                       6    12.011    3
atom        441   47    NA    "TRP NE, HID ND & HIE NE"      7    14.007    3
atom        442   34    H     "TRP HNE & HID/HIE HN"         1     1.008    1
atom        443   13    CT    "HIS CB"                       6    12.011    4
atom        444   72    CR    "HID & HIE CE1"                6    12.011    3
atom        445   73    CV    "HID CD2 & HIE CG"             6    12.011    3
atom        446   74    CW    "HID CG & HIE CD2"             6    12.011    3
atom        447   72    CR    "HIP CE1"                      6    12.011    3
atom        448   75    CX    "HIP CG & CD2"                 6    12.011    3
atom        449   51    NB    "HID NE & HIE ND"              7    14.007    2
atom        450   47    NA    "HIP ND & NE"                  7    14.007    3
atom        451   34    H     "HIP HND & HNE"                1     1.008    1
atom        452   74    CW    "TRP CD1"                      6    12.011    3
atom        453   13    CT    "i-Pr Benzene -CHMe2"          6    12.011    4
atom        454   13    CT    "t-Bu Benzene -CMe3"           6    12.011    4
atom        455   37    CM    "Vinyl Ether =CH-OR"           6    12.011    3
atom        456   37    CM    "Vinyl Ether =CR-OR"           6    12.011    3
atom        457   76    C!    "Biphenyl C1"                  6    12.011    3
atom        458   46    NC    "Pyridine N"                   7    14.007    2
atom        459   38    CA    "Pyridine C1"                  6    12.011    3
atom        460   38    CA    "Pyridine C2"                  6    12.011    3
atom        461   38    CA    "Pyridine C3"                  6    12.011    3
atom        462   39    HA    "Pyridine H1"                  1     1.008    1
atom        463   39    HA    "Pyridine H2"                  1     1.008    1
atom        464   39    HA    "Pyridine H3"                  1     1.008    1
atom        465   46    NC    "Pyrazine N"                   7    14.007    2
atom        466   38    CA    "Pyrazine CH"                  6    12.011    3
atom        467   39    HA    "Pyrazine CH"                  1     1.008    1
atom        468   46    NC    "Pyrimidine N"                 7    14.007    2
atom        469   49    CQ    "Pyrimidine C2"                6    12.011    3
atom        470   38    CA    "Pyrimidine C4"                6    12.011    3
atom        471   38    CA    "Pyrimidine C5"                6    12.011    3
atom        472   39    HA    "Pyrimidine HC2"               1     1.008    1
atom        473   39    HA    "Pyrimidine HC4"               1     1.008    1
atom        474   39    HA    "Pyrimidine HC5"               1     1.008    1
atom        475   46    NC    "Pyridazine N"                 7    14.007    2
atom        476   38    CA    "Pyridazine C3"                6    12.011    3
atom        477   38    CA    "Pyridazine C4"                6    12.011    3
atom        478   39    HA    "Pyridazine HC3"               1     1.008    1
atom        479   39    HA    "Pyridazine HC4"               1     1.008    1
atom        480   47    NA    "Pyrrole N"                    7    14.007    3
atom        481   74    CW    "Pyrrole C2"                   6    12.011    3
atom        482   77    CS    "Pyrrole C3"                   6    12.011    3
atom        483   34    H     "Pyrrole HN"                   1     1.008    1
atom        484   39    HA    "Pyrrole HC2"                  1     1.008    1
atom        485   39    HA    "Pyrrole HC3"                  1     1.008    1
atom        486   47    NA    "Pyrazole N1"                  7    14.007    3
atom        487   51    NB    "Pyrazole N2"                  7    14.007    2
atom        488   78    CU    "Pyrazole C3"                  6    12.011    3
atom        489   77    CS    "Pyrazole C4"                  6    12.011    3
atom        490   74    CW    "Pyrazole C5"                  6    12.011    3
atom        491   34    H     "Pyrazole HN1"                 1     1.008    1
atom        492   39    HA    "Pyrazole HC3"                 1     1.008    1
atom        493   39    HA    "Pyrazole HC4"                 1     1.008    1
atom        494   39    HA    "Pyrazole HC5"                 1     1.008    1
atom        495   47    NA    "Imidazole N1"                 7    14.007    3
atom        496   72    CR    "Imidazole C2"                 6    12.011    3
atom        497   51    NB    "Imidazole N3"                 7    14.007    2
atom        498   73    CV    "Imidazole C4"                 6    12.011    3
atom        499   74    CW    "Imidazole C5"                 6    12.011    3
atom        500   34    H     "Imidazole HN1"                1     1.008    1
atom        501   39    HA    "Imidazole HC2"                1     1.008    1
atom        502   39    HA    "Imidazole HC4"                1     1.008    1
atom        503   39    HA    "Imidazole HC5"                1     1.008    1
atom        504   29    OS    "Furan O"                      8    15.999    2
atom        505   74    CW    "Furan C2"                     6    12.011    3
atom        506   77    CS    "Furan C3"                     6    12.011    3
atom        507   39    HA    "Furan HC2"                    1     1.008    1
atom        508   39    HA    "Furan HC3"                    1     1.008    1
atom        509   29    OS    "Oxazole O"                    8    15.999    2
atom        510   72    CR    "Oxazole C2"                   6    12.011    3
atom        511   51    NB    "Oxazole N"                    7    14.007    2
atom        512   73    CV    "Oxazole C4"                   6    12.011    3
atom        513   74    CW    "Oxazole C5"                   6    12.011    3
atom        514   39    HA    "Oxazole HC2"                  1     1.008    1
atom        515   39    HA    "Oxazole HC4"                  1     1.008    1
atom        516   39    HA    "Oxazole HC5"                  1     1.008    1
atom        517   29    OS    "Isoxazole O"                  8    15.999    2
atom        518   51    NB    "Isoxazole N"                  7    14.007    2
atom        519   78    CU    "Isoxazole C3"                 6    12.011    3
atom        520   77    CS    "Isoxazole C4"                 6    12.011    3
atom        521   74    CW    "Isoxazole C5"                 6    12.011    3
atom        522   39    HA    "Isoxazole HC3"                1     1.008    1
atom        523   39    HA    "Isoxazole HC4"                1     1.008    1
atom        524   39    HA    "Isoxazole HC5"                1     1.008    1
atom        525   47    NA    "Indole N1"                    7    14.007    3
atom        526   74    CW    "Indole C2"                    6    12.011    3
atom        527   77    CS    "Indole C3"                    6    12.011    3
atom        528   38    CA    "Indole C4"                    6    12.011    3
atom        529   38    CA    "Indole C5"                    6    12.011    3
atom        530   38    CA    "Indole C6"                    6    12.011    3
atom        531   38    CA    "Indole C7"                    6    12.011    3
atom        532   71    CN    "Indole C8"                    6    12.011    3
atom        533   50    CB    "Indole C9"                    6    12.011    3
atom        534   34    H     "Indole HN1"                   1     1.008    1
atom        535   39    HA    "Indole HC2"                   1     1.008    1
atom        536   39    HA    "Indole HC3"                   1     1.008    1
atom        537   39    HA    "Indole HC4"                   1     1.008    1
atom        538   39    HA    "Indole HC5"                   1     1.008    1
atom        539   39    HA    "Indole HC6"                   1     1.008    1
atom        540   39    HA    "Indole HC7"                   1     1.008    1
atom        541   46    NC    "Quinoline N1"                 7    14.007    2
atom        542   38    CA    "Quinoline C2"                 6    12.011    3
atom        543   38    CA    "Quinoline C3"                 6    12.011    3
atom        544   38    CA    "Quinoline C4"                 6    12.011    3
atom        545   38    CA    "Quinoline C5"                 6    12.011    3
atom        546   38    CA    "Quinoline C6"                 6    12.011    3
atom        547   38    CA    "Quinoline C7"                 6    12.011    3
atom        548   38    CA    "Quinoline C8"                 6    12.011    3
atom        549   38    CA    "Quinoline C9"                 6    12.011    3
atom        550   38    CA    "Quinoline C10"                6    12.011    3
atom        551   39    HA    "Quinoline HC2"                1     1.008    1
atom        552   39    HA    "Quinoline HC3"                1     1.008    1
atom        553   39    HA    "Quinoline HC4"                1     1.008    1
atom        554   39    HA    "Quinoline HC5"                1     1.008    1
atom        555   39    HA    "Quinoline HC6"                1     1.008    1
atom        556   39    HA    "Quinoline HC7"                1     1.008    1
atom        557   39    HA    "Quinoline HC8"                1     1.008    1
atom        558   46    NC    "Purine N1"                    7    14.007    2
atom        559   49    CQ    "Purine C2"                    6    12.011    3
atom        560   46    NC    "Purine N3"                    7    14.007    2
atom        561   50    CB    "Purine C4"                    6    12.011    3
atom        562   50    CB    "Purine C5"                    6    12.011    3
atom        563   38    CA    "Purine C6"                    6    12.011    3
atom        564   51    NB    "Purine N7"                    7    14.007    2
atom        565   52    CK    "Purine C8"                    6    12.011    3
atom        566   47    NA    "Purine N9"                    7    14.007    3
atom        567   39    HA    "Purine HC2"                   1     1.008    1
atom        568   39    HA    "Purine HC6"                   1     1.008    1
atom        569   39    HA    "Purine HC8"                   1     1.008    1
atom        570   34    H     "Purine HN9"                   1     1.008    1
atom        571   16    S     "Thiazole S"                  16    32.060    2
atom        572   72    CR    "Thiazole C2"                  6    12.011    3
atom        573   51    NB    "Thiazole N"                   7    14.007    2
atom        574   73    CV    "Thiazole C4"                  6    12.011    3
atom        575   74    CW    "Thiazole C5"                  6    12.011    3
atom        576   39    HA    "Thiazole HC2"                 1     1.008    1
atom        577   39    HA    "Thiazole HC4"                 1     1.008    1
atom        578   39    HA    "Thiazole HC5"                 1     1.008    1
atom        579   46    NC    "1,3,5-Triazine N"             7    14.007    2
atom        580   49    CQ    "1,3,5-Triazine CH"            6    12.011    3
atom        581   39    HA    "1,3,5-Triazine CH"            1     1.008    1
atom        582   38    CA    "Serotonin C5-OH"              6    12.011    3
atom        583   13    CT    "Serotonin CH2 on C3"          6    12.011    4
atom        584   46    NC    "1,10-Phenanthroline N"        7    14.007    2
atom        585   38    CA    "1,10-Phenanthroline C2"       6    12.011    3
atom        586   38    CA    "1,10-Phenanthroline C3"       6    12.011    3
atom        587   38    CA    "1,10-Phenanthroline C4"       6    12.011    3
atom        588   38    CA    "1,10-Phenanthroline C12"      6    12.011    3
atom        589   38    CA    "1,10-Phenanthroline C11"      6    12.011    3
atom        590   38    CA    "1,10-Phenanthroline C5"       6    12.011    3
atom        591   39    HA    "1,10-Phenanthroline HC2"      1     1.008    1
atom        592   39    HA    "1,10-Phenanthroline HC3"      1     1.008    1
atom        593   39    HA    "1,10-Phenanthroline HC4"      1     1.008    1
atom        594   39    HA    "1,10-Phenanthroline HC5"      1     1.008    1
atom        595   47    NA    "1-Methylimidazole N1"         7    14.007    3
atom        596   72    CR    "1-Methylimidazole C2"         6    12.011    3
atom        597   51    NB    "1-Methylimidazole N3"         7    14.007    2
atom        598   73    CV    "1-Methylimidazole C4"         6    12.011    3
atom        599   74    CW    "1-Methylimidazole C5"         6    12.011    3
atom        600   13    CT    "1-Methylimidazole CH3-"       6    12.011    4
atom        601   39    HA    "1-Methylimidazole HC2"        1     1.008    1
atom        602   39    HA    "1-Methylimidazole HC4"        1     1.008    1
atom        603   39    HA    "1-Methylimidazole HC5"        1     1.008    1
atom        604   36    HC    "1-Methylimidazole CH3-"       1     1.008    1
atom        605   13    CT    "1-Et Imidazole RCH2-"         6    12.011    4
atom        606   13    CT    "1-iPr Imidazole R2CH-"        6    12.011    4
atom        607   13    CT    "1-MeO-Me-Imidazole CH2"       6    12.011    4
atom        608   13    CT    "2-Me Pyridine CH3"            6    12.011    4
atom        609   13    CT    "2-Et Pyridine CH2"            6    12.011    4
atom        610   13    CT    "3-Me Pyridazine CH3"          6    12.011    4
atom        611   13    CT    "3-Et Pyridazine CH2"          6    12.011    4
atom        612   13    CT    "4-Me Pyrimidine CH3"          6    12.011    4
atom        613   13    CT    "4-Et Pyrimidine CH2"          6    12.011    4
atom        614   13    CT    "2-Me Pyrazine CH3"            6    12.011    4
atom        615   13    CT    "2-Et Pyrazine CH2"            6    12.011    4
atom        616   13    CT    "2-Me Pyrrole CH3"             6    12.011    4
atom        617   13    CT    "2-Et Pyrrole CH2"             6    12.011    4
atom        618   13    CT    "2-Me Furan CH3"               6    12.011    4
atom        619   13    CT    "2-Et Furan CH2"               6    12.011    4
atom        620   15    SH    "6-Mercaptopurine SH"         16    32.060    2
atom        621   17    HS    "6-Mercaptopurine SH"          1     1.008    1
atom        622   38    CA    "6-Mercaptopurine C6"          6    12.011    3
atom        623   79    C$    "Beta-Lactam N-C=O"            6    12.011    3
atom        624   80    N$    "Beta-Lactam N-C=O"            7    14.007    4
atom        625   81    CY    "Penicillin CH-N"              6    12.011    4
atom        626   81    CY    "Penicillin CH-CO"             6    12.011    4
atom        627   13    CT    "3-Me Indole CH3"              6    12.011    4
atom        628   76    C!    "2-Phenyl Pyridine C2"         6    12.011    3
atom        629   76    C!    "2-Phenyl Pyridine C2'"        6    12.011    3
atom        630   76    C!    "2-Phenyl Pyridine C3"         6    12.011    3
atom        631   76    C!    "2-Phenyl Pyridine C3'"        6    12.011    3
atom        632   76    C!    "2-Phenyl Pyridine C4"         6    12.011    3
atom        633   76    C!    "2-Phenyl Pyridine C4'"        6    12.011    3
atom        634   16    S     "Diphenyl Thioether S"        16    32.060    2
atom        635   82    Ac    "Actinium Ion Ac+3"           89   227.000    0
atom        636   83    Th    "Thorium Ion Th+4"            90   232.038    0
atom        637   84    Am    "Americium Ion Am+3"          95   243.000    0
atom        638   85    C+    "t-Butyl Cation C+"            6    12.011    3
atom        639   13    CT    "t-Butyl Cation CH3-"          6    12.011    4
atom        640   36    HC    "t-Butyl Cation CH3-"          1     1.008    1
atom        641   86    La    "Lanthanum Ion La+3"          57   138.906    0
atom        642   87    Nd    "Neodymium Ion Nd+3"          60   144.240    0
atom        643   88    Eu    "Europium Ion Eu+3"           63   151.960    0
atom        644   89    Gd    "Gadolinium Ion Gd+3"         64   157.250    0
atom        645   90    Yb    "Ytterbium Ion Yb+3"          70   173.040    0
atom        646   37    CM    "Cl..CH3..Cl- Sn2 TS"          6    12.011    5
atom        647   30    Cl    "Cl..CH3..Cl- Sn2 TS"         17    35.453    1
atom        648   36    HC    "Cl..CH3..Cl- Sn2 TS"          1     1.008    1
atom        649   81    CY    "Cyclopropane -CH2-"           6    12.011    4
atom        650   81    CY    "Cyclopropane -CHR-"           6    12.011    4
atom        651   81    CY    "Cyclopropane -CR2-"           6    12.011    4
atom        652   38    CA    "Cyclopentadienyl Anion"       6    12.011    3
atom        653   39    HA    "Cyclopentadienyl Anion"       1     1.008    1
atom        654   38    CA    "Cyclopentadienyl Radical"     6    12.011    3
atom        655   39    HA    "Cyclopentadienyl Radical"     1     1.008    1
atom        656   38    CA    "Fluorobenzene CF"             6    12.011    3
atom        657    1    F     "Fluorobenzene CF"             9    18.998    1
atom        658   38    CA    "Hexafluorobenzene CF"         6    12.011    3
atom        659    1    F     "Hexafluorobenzene CF"         9    18.998    1
atom        660   55    Br    "Bromide -CH2-Br (UA)"        35    79.904    1
atom        661    2    C2    "Bromide -CH2-Br (UA)"         6    14.027    0
atom        662   38    CA    "TrifluoroMeBenzene C-CF3"     6    12.011    3
atom        663   13    CT    "TrifluoroMeBenzene CF3-"      6    12.011    4
atom        664    1    F     "TrifluoroMeBenzene CF3-"      9    18.998    1
atom        665   38    CA    "Difluorobenzene CF"           6    12.011    3
atom        666    1    F     "Difluorobenzene CF"           9    18.998    1
atom        667   38    CA    "Bromobenzene CBr"             6    12.011    3
atom        668   55    Br    "Bromobenzene CBr"            35    79.904    1
atom        669   38    CA    "Iodobenzene CI"               6    12.011    3
atom        670   56    I     "Iodobenzene CI"              53   126.905    1
atom        671   81    CY    "cProp/cBut Benzene C-Ar"      6    12.011    4
atom        672   15    SH    "Thiophenol SH"               16    32.060    2
atom        673   38    CA    "Thiophenol C-SH"              6    12.011    3
atom        674   38    CA    "Benzamidine CG"               6    12.011    3
atom        675   38    CA    "Benzamidine CD"               6    12.011    3
atom        676   38    CA    "Benzamidine CE"               6    12.011    3
atom        677   38    CA    "Benzamidine CZ"               6    12.011    3
atom        678   39    HA    "Benzamidine HCD"              1     1.008    1
atom        679   39    HA    "Benzamidine HCE"              1     1.008    1
atom        680   38    CA    "Benzamidine C+"               6    12.011    3
atom        681   45    N2    "Benzamidine -NH2"             7    14.007    3
atom        682   34    H     "Benzamidine H1-N"             1     1.008    1
atom        683   34    H     "Benzamidine H2-N"             1     1.008    1
atom        684   39    HA    "Benzamidine HCG"              1     1.008    1
atom        685   13    CT    "Neutral MeGdn CH3-"           6    12.011    4
atom        686   13    CT    "Neutral ARG CD"               6    12.011    4
atom        687   91    NY    "Neutral ARG NE"               7    14.007    3
atom        688   46    NC    "Neutral ARG N1 (HN=C)"        7    14.007    2
atom        689   91    NY    "Neutral ARG N2 (H2N-C)"       7    14.007    3
atom        690   38    CA    "Neutral ARG CZ (>C=)"         6    12.011    3
atom        691   18    NZ    "Alkyl Nitrile -CN"            7    14.007    1
atom        692   19    CZ    "Alkyl Nitrile -CN"            6    12.011    2
atom        693   13    CT    "Acetonitrile CH3-CN"          6    12.011    4
atom        694   13    CT    "Alkyl Nitrile RCH2-CN"        6    12.011    4
atom        695   13    CT    "Alkyl Nitrile R2CH-CN"        6    12.011    4
atom        696   13    CT    "Alkyl Nitrile R3C-CN"         6    12.011    4
atom        697   36    HC    "Alkyl Nitrile H-C-CN"         1     1.008    1
atom        698   92    NO    "Nitroalkane -NO2"             7    14.007    3
atom        699   93    ON    "Nitroalkane -NO2"             8    15.999    1
atom        700   13    CT    "Nitromethane CH3-NO2"         6    12.011    4
atom        701   36    HC    "Nitroalkane H-C-NO2"          1     1.008    1
atom        702   13    CT    "Nitroalkane RCH2-NO2"         6    12.011    4
atom        703   13    CT    "Nitroalkane R2CH-NO2"         6    12.011    4
atom        704   13    CT    "Nitroalkane R3C-NO2"          6    12.011    4
atom        705   92    NO    "Nitrobenzene -NO2"            7    14.007    3
atom        706   38    CA    "Nitrobenzene C-NO2"           6    12.011    3
atom        707   13    CT    "Benzonitrile -CH2-"           6    12.011    0
atom        708   46    NC    "Neutral Benzamidine N"        7    14.007    2
atom        709    4    O     "Propylene Carbonate C=O"      8    15.999    1
atom        710    3    C     "Propylene Carbonate C=O"      6    12.011    3
atom        711   29    OS    "Propylene Carbonate C-O"      8    15.999    2
atom        712   13    CT    "Propylene Carbonate CH2"      6    12.011    4
atom        713   13    CT    "Propylene Carbonate CH"       6    12.011    4
atom        714   13    CT    "Propylene Carbonate CH3"      6    12.011    4
atom        715   36    HC    "Propylene Carbonate CH2"      1     1.008    1
atom        716   36    HC    "Propylene Carbonate CH"       1     1.008    1
atom        717   36    HC    "Propylene Carbonate CH3"      1     1.008    1
atom        718   29    OS    "GTP O-(POn)2"                 8    15.999    2
atom        719   94    P+    "Phosphonium R4P+"            15    30.974    4
atom        720   13    CT    "Phosphonium CH3-PR3+"         6    12.011    4
atom        721   13    CT    "Phosphonium RCH2-PR3+"        6    12.011    4
atom        722   36    HC    "Phosphonium CH3-PR3+"         1     1.008    1
atom        723   54    P     "Hexafluorophosphate Ion"     15    30.974    6
atom        724    1    F     "Hexafluorophosphate Ion"      9    18.998    1
atom        725   35    N     "Nitrate Ion NO3-"             7    14.007    3
atom        726    4    O     "Nitrate Ion NO3-"             8    15.999    1
atom        727   20    OW    "TIP4F Water O"                8    15.999    3
atom        728   21    HW    "TIP4F Water H"                1     1.008    1
atom        729   22    LP    "TIP4F Water M"               99     0.000    1
atom        730   33    NT    "Amine RNH2"                   7    14.007    3
atom        731   33    NT    "Amine R2NH"                   7    14.007    3
atom        732   33    NT    "Amine R3N"                    7    14.007    3
atom        733   13    CT    "Amine CH3-NH2"                6    12.011    4
atom        734   13    CT    "Amine CH3-NHR"                6    12.011    4
atom        735   13    CT    "Amine CH3-NR2"                6    12.011    4
atom        736   13    CT    "Amine RCH2-NH2"               6    12.011    4
atom        737   13    CT    "Amine RCH2-NHR"               6    12.011    4
atom        738   13    CT    "Amine RCH2-NR2"               6    12.011    4
atom        739   34    H     "Amine RNH2"                   1     1.008    1
atom        740   34    H     "Amine R2NH"                   1     1.008    1
atom        741   36    HC    "Amine H-C-N"                  1     1.008    1
atom        742   13    CT    "Amine R2CH-NH2"               6    12.011    4
atom        743   13    CT    "Amine R3C-NH2"                6    12.011    4
atom        744   13    CT    "Amine R2CH-NHR"               6    12.011    4
atom        745   13    CT    "Amine R2CH-NR2"               6    12.011    4
atom        746   38    CA    "Aniline C-NH2"                6    12.011    3
atom        747   38    CA    "N-Me Aniline C-NHR"           6    12.011    3
atom        748   38    CA    "N-DiMe Aniline C-NR2"         6    12.011    3
atom        749   13    CT    "Benzyl Amine -CH2NH2"         6    12.011    4
atom        750   13    CT    "Benzyl Amine -CHRNH2"         6    12.011    4
atom        751   13    CT    "Benzyl Amine -CR2NH2"         6    12.011    4
atom        752   13    CT    "Benzyl Ether -CH2OR"          6    12.011    4
atom        753   13    CT    "Benzyl Sulfide -CH2SH"        6    12.011    4
atom        754   13    CT    "Benzyl Amine -CH2NHR"         6    12.011    4
atom        755   19    CZ    "Alkyne HCC-"                  6    12.011    2
atom        756   36    HC    "Alkyne HCC-"                  1     1.008    1
atom        757   19    CZ    "Alkyne RCCH R w/ 2/3 H"       6    12.011    2
atom        758   19    CZ    "Alkyne RCCH R w/ 1 H"         6    12.011    2
atom        759   19    CZ    "Alkyne RCCH R w/ O H/Ph"      6    12.011    2
atom        760   36    HC    "Alkyne H-C-CC-"               1     1.008    1
atom        761   41    CO    "A & G Sugar C1'"              6    12.011    4
atom        762   41    CO    "C Sugar C1'"                  6    12.011    4
atom        763   41    CO    "U & T Sugar C1'"              6    12.011    4
atom        764    5    OH    "Sugar O5'"                    8    15.999    5
atom        765    7    HO    "Sugar H3' (-OH)"              1     1.008    1
atom        766   95    N*    "A & G Nucleoside N9"          7    14.007    3
atom        767   95    N*    "C Nucleoside N1"              7    14.007    3
atom        768   95    N*    "U & T Nucleoside N1"          7    14.007    3
atom        769   19    CZ    "Alkyne RCCR"                  6    12.011    2
atom        770   43    N3    "Ammonium R3NH+"               7    14.007    4
atom        771   44    H3    "Ammonium R3NH+"               1     1.008    1
atom        772   13    CT    "Ammonium CH3-NHR2+"           6    12.011    4
atom        773   13    CT    "Ammonium RCH2-NHR2+"          6    12.011    4
atom        774   13    CT    "Ammonium R2CH-NHR2+"          6    12.011    4
atom        775   13    CT    "Ammonium R3C-NHR2+"           6    12.011    4
atom        776   74    CW    "2-Phenyl Furan C2"            6    12.011    3
atom        777   77    CS    "2-Phenyl Furan C3"            6    12.011    3
atom        778   76    C!    "2-Phenyl Furan C2'"           6    12.011    3
atom        779   76    C!    "2-Phenyl Furan C3'"           6    12.011    3
atom        780   36    HC    "GLY Zwitterion HA"            1     1.008    1
atom        781   13    CT    "GLY Zwitterion CA"            6    12.011    4
atom        782    3    C     "GLY Zwitterion C"             6    12.011    3
atom        783   43    N3    "GLY Zwitterion N"             7    14.007    4
atom        784   42    O2    "GLY Zwitterion O"             8    15.999    1
atom        785   44    H3    "GLY Zwitterion HN"            1     1.008    1
atom        786    1    F     "Alkyl Fluoride C-F"           9    18.998    1
atom        787   13    CT    "Alkyl Fluoride RCH2-F"        6    12.011    4
atom        788   36    HC    "Alkyl Fluoride H-C-F"         1     1.008    1
atom        789   13    CT    "Alkyl Fluoride R2CH-F"        6    12.011    4
atom        790   13    CT    "Alkyl Fluoride R3C-F"         6    12.011    4
atom        791   13    CT    "Perfluoroalkane CF3-"         6    12.011    4
atom        792   13    CT    "Perfluoroalkane -CF2-"        6    12.011    4
atom        793   13    CT    "Perfluoroalkane >CF-"         6    12.011    4
atom        794   13    CT    "Tetrafluoromethane CF4"       6    12.011    4
atom        795    1    F     "Perfluoroalkane C-F"          9    18.998    1
atom        796   13    CT    "DifluoroMeBenzene -CHF2"      6    12.011    4
atom        797   36    HC    "DifluoroMeBenzene -CHF2"      1     1.008    1
atom        798   13    CT    "Fluoroacetate FCH2-COO-"      6    12.011    4
atom        799   13    CT    "Chloroacetate ClCH2-COO-"     6    12.011    4
atom        800   30    Cl    "Alkyl Chloride C-Cl"         17    35.453    1
atom        801   13    CT    "Alkyl Chloride RCH2-Cl"       6    12.011    4
atom        802   36    HC    "Alkyl Chloride H-C-Cl"        1     1.008    1
atom        803   13    CT    "Alkyl Chloride R2CH-Cl"       6    12.011    4
atom        804   13    CT    "Alkyl Chloride R3C-Cl"        6    12.011    4
atom        805   55    Br    "Alkyl Bromide C-Br"          35    79.904    1
atom        806   13    CT    "Alkyl Bromide RCH2-Br"        6    12.011    4
atom        807   36    HC    "Alkyl Bromide H-C-Br"         1     1.008    1
atom        808   13    CT    "Alkyl Bromide R2CH-Br"        6    12.011    4
atom        809   13    CT    "Alkyl Bromide R3C-Br"         6    12.011    4
atom        810    1    F     "Acyl Fluoride F-C=O"          9    18.998    1
atom        811   30    Cl    "Acyl Chloride Cl-C=O"        17    35.453    1
atom        812   55    Br    "Acyl Bromide Br-C=O"         35    79.904    1
atom        813   38    CA    "Trifluoroanisole C-OCF3"      6    12.011    3
atom        814   29    OS    "Trifluoroanisole -OCF3"       8    15.999    2
atom        815   13    CT    "Trifluoroanisole -OCF3"       6    12.011    4
atom        816    1    F     "Trifluoroanisole -OCF3"       9    18.998    1
atom        817   35    N     "N-Me,N-PhAcetamide N"         7    14.007    3
atom        818   38    CA    "N-Me,N-PhAcetamide Cipso"     6    12.011    3
atom        819   13    CT    "Benzyl Amine -CH2NR2"         6    12.011    4
atom        820    3    C     "Alkyl Hydroxamic Acid C"      6    12.011    3
atom        821    3    C     "Aryl Hydroxamic Acid C"       6    12.011    3
atom        822    4    O     "Hydroxamic Acid C=O"          8    15.999    1
atom        823   35    N     "Hydroxamic Acid N"            7    14.007    3
atom        824   34    H     "Hydroxamic Acid HN"           1     1.008    1
atom        825    5    OH    "Hydroxamic Acid OH"           8    15.999    2
atom        826    7    HO    "Hydroxamic Acid OH"           1     1.008    1
atom        827   13    CT    "Benzyl Ether -CHROR"          6    12.011    4
atom        828   13    CT    "Benzyl Ether -CR2OR"          6    12.011    4
atom        829   76    C!    "3-Phenyl Pyrrole C3"          6    12.011    3
atom        830   76    C!    "3-Phenyl Pyrrole C3'"         6    12.011    3
atom        831   76    C!    "4-Phenyl Imidazole C4"        6    12.011    3
atom        832   76    C!    "4-Phenyl Imidazole C4'"       6    12.011    3
atom        833   38    CA    "Diphenylmethane Cipso"        6    12.011    3
atom        834   96    Zn    "Zinc Ion Zn+2"               30     0.000    0
atom        835   13    CT    "Alkyl Iodide RCH2-I"          6    12.011    4
atom        836   13    CT    "Alkyl Iodide R2CH-I"          6    12.011    4
atom        837   13    CT    "Alkyl Iodide R3C-I"           6    12.011    4
atom        838   56    I     "Alkyl Iodide C-I"            53   126.905    1
atom        839   36    HC    "Alkyl Iodide H-C-I"           1     1.008    1
atom        840   35    N     "N-Ph Sulfonamide -NHPh"       7    14.007    3
atom        841   38    CA    "N-Ph Sulfonamide Cipso"       6    12.011    3
atom        842   38    CA    "Benzoate C-COO-"              6    12.011    3
atom        843   35    N     "N-Phenyl Urea N"              7    14.007    3
atom        844   38    CA    "N-Phenyl Urea Cipso"          6    12.011    3
atom        845    3    C     "Tertiary Amide -CO-NR2"       6    12.011    3
atom        846    4    O     "Tertiary Amide -CO-NR2"       8    15.999    1
atom        847   97    NM    "Tertiary Amide -CO-NR2"       7    14.007    3
atom        848   13    CT    "Tertiary Amide -NRCH3"        6    12.011    4
atom        849   13    CT    "Tertiary Amide -NRCH2R"       6    12.011    4
atom        850   13    CT    "Tertiary Amide -NRCHR2"       6    12.011    4
atom        851   13    CT    "Tertiary Amide -NRCR3"        6    12.011    4
atom        852   36    HC    "Tertiary Amide H-C-N"         1     1.008    2
atom        853    3    C     "Tertiary Formamide C=O"       6    12.011    3
atom        854    4    O     "Tertiary Formamide C=O"       8    15.999    1
atom        855   36    HC    "Tertiary Formamide H-C=O"     1     1.008    1
atom        856   13    CT    "B2-Peptide CA"                6    12.011    4
atom        857   13    CT    "B3-Peptide CA Main/N-Ter"     6    12.011    4
atom        858   13    CT    "B3-Pep CB GLY Main/C-Ter"     6    12.011    4
atom        859   13    CT    "B3-Pep CB ALA Main/C-Ter"     6    12.011    4
atom        860   13    CT    "B3-Pep CB PRO Main/C-Ter"     6    12.011    4
atom        861   13    CT    "B3-Peptide CA C-Ter"          6    12.011    4
atom        862   13    CT    "B3-Peptide CB ALA N-Ter"      6    12.011    4
atom        863   13    CT    "B3-Peptide CB GLY N-Ter"      6    12.011    4
atom        864   13    CT    "B3-Peptide CB PRO N-Ter"      6    12.011    4
atom        865   13    CT    "B3-Peptide CE PRO N-Ter"      6    12.011    4
atom        866   98    Si    "Alkyl Silane R4Si"           14    28.086    4
atom        867   98    Si    "Alkyl Silane R3SiH"          14    28.086    4
atom        868   98    Si    "Alkyl Silane R2SiH2"         14    28.086    4
atom        869   98    Si    "Alkyl Silane RSiH3"          14    28.086    4
atom        870   34    H     "Alkyl Silane H-C-Si"          1     1.008    1
atom        871   13    CT    "Methyl Silane CH3-Si"         6    12.011    4
atom        872   13    CT    "Alkyl Silane RCH2-Si"         6    12.011    4
atom        873   13    CT    "Alkyl Silane R2CH-Si"         6    12.011    4
atom        874   13    CT    "Alkyl Silane R3C-Si"          6    12.011    4
atom        875    1    F     "Fluoride Ion (GBSA)"          9    18.998    0
atom        876   30    Cl    "Chloride Ion (GBSA)"         17    35.453    0
atom        877   55    Br    "Bromide Ion (GBSA)"          35    79.904    0
atom        878   56    I     "Iodide Ion (GBSA)"           53   126.905    0
atom        879   58    Li    "Lithium Ion (GBSA)"           3     6.941    0
atom        880   59    Na    "Sodium Ion (GBSA)"           11    22.990    0
atom        881   60    K     "Potassium Ion (GBSA)"        19    39.098    0
atom        882   61    Rb    "Rubidium Ion (GBSA)"         37    85.468    0
atom        883   62    Cs    "Cesium Ion (GBSA)"           55   132.905    0
atom        884   63    Mg    "Magnesium Ion (GBSA)"        12    24.305    0
atom        885   64    Ca    "Calcium Ion (GBSA)"          20    40.080    0
atom        886   65    Sr    "Strontium Ion (GBSA)"        38    87.620    0
atom        887   66    Ba    "Barium Ion (GBSA)"           56   137.330    0
atom        888   13    CT    "Ammonium CH3-NR3+"            6    12.011    4
atom        889   13    CT    "Ammonium RCH2-NR3+"           6    12.011    4
atom        890   13    CT    "Ammonium R2CH-NR3+"           6    12.011    4
atom        891   13    CT    "Ammonium R3C-NR3+"            6    12.011    4
atom        892   36    HC    "Ammonium CH3-NR3+"            1     1.008    1
atom        893   43    N3    "Anilinium Ar-NR3+"            7    14.007    4
atom        894   38    CA    "Anilinium C-NR3+"             6    12.011    3
atom        895   43    N3    "Anilinium Ar-NHR2+"           7    14.007    4
atom        896   38    CA    "Anilinium C-NHR2+"            6    12.011    3
atom        897   99    Ctr    "Triene R2-C= (mid C=C)"       6    12.011    3
atom        898   99    Ctr    "Triene RH-C= (mid C=C)"       6    12.011    3
atom        899   36    HC    "Allene/Ketene H-C=C=X"        1     1.008    1
atom        900   37    CM    "Allene/Ketene H2C=C=X"        6    12.011    3
atom        901   37    CM    "Allene/Ketene HRC=C=X"        6    12.011    3
atom        902   37    CM    "Allene/Ketene R2C=C=X"        6    12.011    3
atom        903  100    C:    "Allene =C="                   6    12.011    2
atom        904  100    C:    "Ketene =C="                   6    12.011    2
atom        905    4    O     "Ketene C=O"                   8    15.999    1
atom        906   13    CT    "N-Me-HIS CB"                  6    12.011    4


      ################################
      ##                            ##
      ##  Van der Waals Parameters  ##
      ##                            ##
      ################################


vdw           1               2.9400     0.0610
vdw           2               3.9050     0.1180
vdw           3               3.7500     0.1050
vdw           4               2.9600     0.2100
vdw           5               3.0000     0.1700
vdw           6               3.9100     0.1600
vdw           7               0.0000     0.0000
vdw           8               3.7300     0.2940
vdw           9               3.7750     0.2070
vdw          10               3.9050     0.1750
vdw          11               3.9100     0.1600
vdw          12               3.9600     0.1450
vdw          13               3.9050     0.1180
vdw          14               3.8500     0.1400
vdw          15               3.8500     0.0800
vdw          16               3.8000     0.1150
vdw          17               3.7500     0.1100
vdw          18               3.8000     0.0500
vdw          19               3.7500     0.1050
vdw          20               3.0700     0.1700
vdw          21               0.0000     0.0000
vdw          22               3.7750     0.2070
vdw          23               3.9050     0.1180
vdw          24               3.7000     0.2500
vdw          25               3.5500     0.2500
vdw          26               3.5500     0.2500
vdw          27               3.5500     0.2500
vdw          28               0.0000     0.0000
vdw          29               0.0000     0.0000
vdw          30               3.7750     0.2070
vdw          31               3.9050     0.1180
vdw          32               3.8000     0.1700
vdw          33               3.8000     0.1180
vdw          34               3.8000     0.1700
vdw          35               3.8000     0.1180
vdw          36               3.2000     0.1700
vdw          37               3.6500     0.1500
vdw          38               3.7750     0.2070
vdw          39               3.1200     0.1600
vdw          40               0.0000     0.0000
vdw          41               0.0000     0.0000
vdw          42               0.0000     0.0000
vdw          43               2.5560     0.0200
vdw          44               2.7800     0.0690
vdw          45               3.4010     0.2339
vdw          46               3.6240     0.3170
vdw          47               3.9350     0.4330
vdw          48               3.8500     0.0800
vdw          49               3.8000     0.0500
vdw          50               3.0000     0.1700
vdw          51               3.8000     0.1700
vdw          52               3.8000     0.1180
vdw          53              3.15061     0.1521
vdw          54               0.0000     0.0000
vdw          55              3.15365     0.1550
vdw          56               0.0000     0.0000
vdw          57               0.0000     0.0000
vdw          58               3.1760     0.1500
vdw          59               0.0000     0.0000
vdw          60               3.8000     0.1180
vdw          61               3.4000     0.3000
vdw          62               3.8000     0.0800
vdw          63               3.4700     0.3000
vdw          64               3.8000     0.0500
vdw          65               3.4700     0.2660
vdw          66               3.5600     0.3950
vdw          67               2.9300     0.2800
vdw          68               3.8100     0.1600
vdw          69               3.4200     0.1700
vdw          70               0.0000     0.0000
vdw          71               2.9600     0.2100
vdw          72               3.2500     0.1700
vdw          73               3.8000     0.1150
vdw          74               3.8000     0.1700
vdw          75              3.16557     0.1554
vdw          76               0.0000     0.0000
vdw          77               3.5000     0.0660
vdw          78               3.5000     0.0660
vdw          79               3.5000     0.0660
vdw          80               3.5000     0.0660
vdw          81               3.5000     0.0660
vdw          82               2.5000     0.0300
vdw          83               3.5500     0.0760
vdw          84               3.5500     0.0760
vdw          85               3.5500     0.0760
vdw          86               2.4200     0.0300
vdw          87               3.5500     0.0700
vdw          88               2.4200     0.0300
vdw          89               3.5500     0.0700
vdw          90               3.5000     0.0660
vdw          91               3.5000     0.0660
vdw          92               3.5500     0.0760
vdw          93               3.1200     0.1700
vdw          94               0.0000     0.0000
vdw          95               2.5000     0.0300
vdw          96               3.5000     0.0660
vdw          97               3.5000     0.0660
vdw          98               3.5000     0.0660
vdw          99               3.5000     0.0660
vdw         100               3.2500     0.0620
vdw         101               3.0700     0.1700
vdw         102               0.0000     0.0000
vdw         103               2.9400     0.0610
vdw         104               2.5000     0.0300
vdw         105               3.5500     0.0700
vdw         106               3.0700     0.1700
vdw         107               0.0000     0.0000
vdw         108               3.0700     0.1700
vdw         109               0.0000     0.0000
vdw         110               3.0700     0.1700
vdw         111               0.0000     0.0000
vdw         112               3.5000     0.0660
vdw         113               3.5000     0.0660
vdw         114               3.5000     0.0660
vdw         115               2.5000     0.0300
vdw         116               2.9000     0.1400
vdw         117               3.5500     0.0760
vdw         118               2.9000     0.1400
vdw         119               2.9000     0.1400
vdw         120               3.5000     0.0660
vdw         121               3.5000     0.0660
vdw         122               3.5000     0.0660
vdw         123               3.5000     0.0660
vdw         124               2.5000     0.0300
vdw         125               2.9000     0.1400
vdw         126               3.0700     0.1700
vdw         127               0.0000     0.0000
vdw         128               3.5000     0.0660
vdw         129               2.5000     0.0300
vdw         130               3.5000     0.0660
vdw         131               2.5000     0.0300
vdw         132               3.5000     0.0660
vdw         133               2.5000     0.0300
vdw         134               3.5000     0.0660
vdw         135               2.5000     0.0300
vdw         136               3.5000     0.0660
vdw         137               3.5000     0.0660
vdw         138               3.5500     0.0700
vdw         139               3.5500     0.2500
vdw         140               3.7000     0.2500
vdw         141               3.5500     0.2500
vdw         142               3.5500     0.2500
vdw         143               0.0000     0.0000
vdw         144               0.0000     0.0000
vdw         145               3.5000     0.0660
vdw         146               3.5000     0.0660
vdw         147               3.5000     0.0660
vdw         148               3.5000     0.0660
vdw         149               3.5000     0.0660
vdw         150               3.5000     0.0660
vdw         151               3.5000     0.0660
vdw         152               3.5000     0.0660
vdw         153               3.5000     0.0660
vdw         154               3.5000     0.0660
vdw         155               3.5000     0.0660
vdw         156               3.5000     0.0660
vdw         157               3.5000     0.0660
vdw         158               3.5000     0.0660
vdw         159               3.5000     0.0660
vdw         160               3.5500     0.0700
vdw         161               3.5500     0.2500
vdw         162               3.5000     0.0660
vdw         163               3.5000     0.0660
vdw         164               3.5000     0.0660
vdw         165               3.4000     0.3000
vdw         166               3.5500     0.0760
vdw         167               3.5500     0.0700
vdw         168               3.5000     0.0660
vdw         169               3.5000     0.0660
vdw         170               3.7500     0.1050
vdw         171               3.7500     0.1050
vdw         172               3.7500     0.1050
vdw         173               3.7500     0.1050
vdw         174               3.7500     0.1050
vdw         175               2.9600     0.2100
vdw         176               3.2500     0.1700
vdw         177               3.2500     0.1700
vdw         178               3.2500     0.1700
vdw         179               0.0000     0.0000
vdw         180               0.0000     0.0000
vdw         181               3.5000     0.0660
vdw         182               3.5000     0.0660
vdw         183               3.5000     0.0660
vdw         184               3.5000     0.0660
vdw         185               3.5000     0.0660
vdw         186               3.7500     0.1050
vdw         187               2.9600     0.2100
vdw         188               3.2500     0.1700
vdw         189               0.0000     0.0000
vdw         190               3.2500     0.1700
vdw         191               3.7500     0.1050
vdw         192               2.9600     0.2100
vdw         193               0.0000     0.0000
vdw         194               2.5000     0.0200
vdw         195               3.5000     0.0660
vdw         196               3.5000     0.0660
vdw         197               3.5000     0.0660
vdw         198               3.5000     0.0660
vdw         199               3.5500     0.0700
vdw         200               3.6500     0.1500
vdw         201               3.2000     0.1700
vdw         202               3.5500     0.0700
vdw         203               3.4000     0.3000
vdw         204               3.2500     0.1700
vdw         205               3.5500     0.0700
vdw         206               3.7500     0.1050
vdw         207               3.0000     0.1700
vdw         208               2.9600     0.2100
vdw         209               0.0000     0.0000
vdw         210               3.7500     0.1050
vdw         211               2.9600     0.2100
vdw         212               3.5000     0.0660
vdw         213               3.5000     0.0660
vdw         214               3.5000     0.0660
vdw         215               3.5000     0.0660
vdw         216               3.7500     0.1050
vdw         217               2.9600     0.2100
vdw         218               2.4200     0.0150
vdw         219               3.7500     0.1050
vdw         220               2.9600     0.2100
vdw         221               2.4200     0.0150
vdw         222               3.5000     0.0660
vdw         223               3.5000     0.0660
vdw         224               3.5000     0.0660
vdw         225               3.5000     0.0660
vdw         226               3.2500     0.1700
vdw         227               3.2500     0.1700
vdw         228               3.2500     0.1700
vdw         229               0.0000     0.0000
vdw         230               0.0000     0.0000
vdw         231               3.5000     0.0660
vdw         232               3.5000     0.0660
vdw         233               3.5000     0.0660
vdw         234               3.5000     0.0660
vdw         235               3.5000     0.0660
vdw         236               3.5000     0.0660
vdw         237               3.5000     0.0660
vdw         238               3.5000     0.0660
vdw         239               3.5000     0.0660
vdw         240               3.2500     0.1700
vdw         241               0.0000     0.0000
vdw         242               3.5500     0.0500
vdw         243               3.2500     0.1700
vdw         244               0.0000     0.0000
vdw         245               3.5000     0.0660
vdw         246               3.5000     0.0660
vdw         247               3.5000     0.0660
vdw         248               3.5000     0.0660
vdw         249               3.2500     0.1700
vdw         250               0.0000     0.0000
vdw         251               3.2500     0.1700
vdw         252               3.5000     0.0800
vdw         253               3.2500     0.1700
vdw         254               0.0000     0.0000
vdw         255               3.5000     0.0800
vdw         256               2.5000     0.0500
vdw         257               3.5000     0.0800
vdw         258               2.5000     0.0500
vdw         259               3.2500     0.1700
vdw         260               3.7500     0.1050
vdw         261               3.2500     0.1700
vdw         262               3.7500     0.1050
vdw         263               3.5000     0.0800
vdw         264               3.5000     0.0800
vdw         265               0.0000     0.0000
vdw         266               2.9600     0.2100
vdw         267               0.0000     0.0000
vdw         268               2.9600     0.2100
vdw         269               2.5000     0.0500
vdw         270               2.5000     0.0500
vdw         271               3.5000     0.0800
vdw         272               2.5000     0.0500
vdw         273               3.2500     0.1700
vdw         274               3.7500     0.1050
vdw         275               3.2500     0.1700
vdw         276               3.5000     0.0800
vdw         277               3.5000     0.0800
vdw         278               3.5000     0.0800
vdw         279               0.0000     0.0000
vdw         280               2.9600     0.2100
vdw         281               3.2500     0.1700
vdw         282               0.0000     0.0000
vdw         283               0.0000     0.0000
vdw         284               2.5000     0.0500
vdw         285               2.5000     0.0500
vdw         286               3.2500     0.1700
vdw         287               3.5000     0.0800
vdw         288               3.2500     0.1700
vdw         289               3.5000     0.0800
vdw         290               3.5000     0.0800
vdw         291               3.5000     0.0800
vdw         292               3.2500     0.1700
vdw         293               3.5000     0.0800
vdw         294               3.2500     0.1700
vdw         295               2.5000     0.0500
vdw         296               3.2500     0.1700
vdw         297               0.0000     0.0000
vdw         298               0.0000     0.0000
vdw         299               2.5000     0.0500
vdw         300               0.0000     0.0000
vdw         301               3.2500     0.1700
vdw         302               3.5000     0.0800
vdw         303               3.2500     0.1700
vdw         304               3.5000     0.0800
vdw         305               3.5000     0.0800
vdw         306               3.7500     0.1050
vdw         307               0.0000     0.0000
vdw         308               3.2500     0.1700
vdw         309               0.0000     0.0000
vdw         310               2.9600     0.2100
vdw         311               3.5000     0.0800
vdw         312               2.5000     0.0500
vdw         313               3.5000     0.0800
vdw         314               2.5000     0.0500
vdw         315               3.5000     0.0800
vdw         316               2.5000     0.0500
vdw         317               3.2500     0.1700
vdw         318               3.7500     0.1050
vdw         319               3.2500     0.1700
vdw         320               3.5000     0.0800
vdw         321               3.5000     0.0800
vdw         322               3.5000     0.0800
vdw         323               0.0000     0.0000
vdw         324               2.9600     0.2100
vdw         325               0.0000     0.0000
vdw         326               3.2500     0.1700
vdw         327               0.0000     0.0000
vdw         328               0.0000     0.0000
vdw         329               2.5000     0.0500
vdw         330               2.5000     0.0500
vdw         331               3.5000     0.0800
vdw         332               2.5000     0.0500
vdw         333               3.7400     0.2000
vdw         334               2.9600     0.2100
vdw         335               3.0000     0.1700
vdw         336               3.5500     0.0660
vdw         337               3.5000     0.0800
vdw         338               3.4000     0.3000
vdw         339               3.5500     0.0760
vdw         340               3.0500     0.7100
vdw         341               4.0200     0.7100
vdw         342               4.2800     0.7100
vdw         343               4.8100     0.7100
vdw         344               5.3400     0.0005
vdw         345               2.8700     0.0005
vdw         346               4.0700     0.0005
vdw         347               5.1700     0.0005
vdw         348               5.6000     0.0005
vdw         349               6.2000     0.0005
vdw         350             1.644471     0.875044
vdw         351             2.412031     0.449657
vdw         352             3.102688     0.118226
vdw         353             3.816610     0.047096
vdw         354               4.2000     0.3000
vdw         355               2.5000     0.0500
vdw         356               4.2500     0.5000
vdw         357               4.2000     0.3000
vdw         358               2.5000     0.0500
vdw         359               3.1500     0.2500
vdw         360               4.2000     0.3000
vdw         361               2.5000     0.0500
vdw         362               3.6500     0.1500
vdw         363               3.4000     0.2500
vdw         364               4.2000     0.3000
vdw         365               2.5000     0.0500
vdw         366               3.4000     0.2500
vdw         367               2.5000     0.0500
vdw         368               4.2000     0.3000
vdw         369               2.5000     0.0500
vdw         370               4.2000     0.3000
vdw         371               2.5000     0.0500
vdw         372               0.0000     0.0000
vdw         373               3.2000     0.2500
vdw         374               0.0000     0.0000
vdw         375              2.81524     0.4000
vdw         376              3.11815     0.2000
vdw         377               2.9000     0.1400
vdw         378               3.7400     0.2000
vdw         379               3.1500     0.2000
vdw         380               2.9000     0.1400
vdw         381               3.5000     0.0660
vdw         382               2.5000     0.0300
vdw         383               3.7400     0.2000
vdw         384               3.1500     0.2000
vdw         385               2.9000     0.1400
vdw         386               3.5000     0.0660
vdw         387               2.5000     0.0300
vdw         388               3.7400     0.2000
vdw         389               3.1500     0.2000
vdw         390               2.9000     0.1400
vdw         391               3.5000     0.0660
vdw         392               2.5000     0.0300
vdw         393               3.5000     0.0660
vdw         394               2.5000     0.0300
vdw         395               3.5500     0.0700
vdw         396               3.5000     0.0660
vdw         397               2.5000     0.0300
vdw         398               3.5500     0.0700
vdw         399               3.5000     0.0660
vdw         400               2.5000     0.0300
vdw         401               3.5500     0.0700
vdw         402               3.5000     0.0660
vdw         403               3.7500     0.1050
vdw         404               2.9600     0.2100
vdw         405               3.0000     0.1700
vdw         406               3.5000     0.0660
vdw         407               2.4200     0.0150
vdw         408               3.7500     0.1050
vdw         409               3.7500     0.1050
vdw         410               3.5500     0.0700
vdw         411               3.0000     0.1700
vdw         412               3.5500     0.2500
vdw         413               2.9600     0.1700
vdw         414               3.5000     0.0660
vdw         415               2.5000     0.0300
vdw         416               3.2500     0.1700
vdw         417               0.0000     0.0000
vdw         418               3.2500     0.1700
vdw         419               0.0000     0.0000
vdw         420               3.5000     0.0660
vdw         421               2.5000     0.0300
vdw         422               3.5000     0.0660
vdw         423               2.5000     0.0300
vdw         424               3.5000     0.0660
vdw         425               2.5000     0.0300
vdw         426               3.5500     0.0700
vdw         427               3.5500     0.0700
vdw         428               3.5000     0.0660
vdw         429               3.5000     0.0660
vdw         430               3.5000     0.0660
vdw         431               3.5500     0.2500
vdw         432               2.9600     0.1700
vdw         433               3.5600     0.3950
vdw         434               3.5600     0.3950
vdw         435               2.9300     0.2800
vdw         436               3.5000     0.0660
vdw         437               3.5000     0.0660
vdw         438               3.5500     0.0700
vdw         439               3.5500     0.0700
vdw         440               3.5500     0.0700
vdw         441               3.2500     0.1700
vdw         442               0.0000     0.0000
vdw         443               3.5000     0.0660
vdw         444               3.5500     0.0700
vdw         445               3.5500     0.0700
vdw         446               3.5500     0.0700
vdw         447               3.5500     0.0700
vdw         448               3.5500     0.0700
vdw         449               3.2500     0.1700
vdw         450               3.2500     0.1700
vdw         451               0.0000     0.0000
vdw         452               3.5500     0.0700
vdw         453               3.5000     0.0660
vdw         454               3.5000     0.0660
vdw         455               3.5500     0.0760
vdw         456               3.5500     0.0760
vdw         457               3.5500     0.0700
vdw         458               3.2500     0.1700
vdw         459               3.5500     0.0700
vdw         460               3.5500     0.0700
vdw         461               3.5500     0.0700
vdw         462               2.4200     0.0300
vdw         463               2.4200     0.0300
vdw         464               2.4200     0.0300
vdw         465               3.2500     0.1700
vdw         466               3.5500     0.0700
vdw         467               2.4200     0.0300
vdw         468               3.2500     0.1700
vdw         469               3.5500     0.0700
vdw         470               3.5500     0.0700
vdw         471               3.5500     0.0700
vdw         472               2.4200     0.0300
vdw         473               2.4200     0.0300
vdw         474               2.4200     0.0300
vdw         475               3.2500     0.1700
vdw         476               3.5500     0.0700
vdw         477               3.5500     0.0700
vdw         478               2.4200     0.0300
vdw         479               2.4200     0.0300
vdw         480               3.2500     0.1700
vdw         481               3.5500     0.0700
vdw         482               3.5500     0.0700
vdw         483               0.0000     0.0000
vdw         484               2.4200     0.0300
vdw         485               2.4200     0.0300
vdw         486               3.2500     0.1700
vdw         487               3.2500     0.1700
vdw         488               3.5500     0.0700
vdw         489               3.5500     0.0700
vdw         490               3.5500     0.0700
vdw         491               0.0000     0.0000
vdw         492               2.4200     0.0300
vdw         493               2.4200     0.0300
vdw         494               2.4200     0.0300
vdw         495               3.2500     0.1700
vdw         496               3.5500     0.0700
vdw         497               3.2500     0.1700
vdw         498               3.5500     0.0700
vdw         499               3.5500     0.0700
vdw         500               0.0000     0.0000
vdw         501               2.4200     0.0300
vdw         502               2.4200     0.0300
vdw         503               2.4200     0.0300
vdw         504               2.9000     0.1400
vdw         505               3.5500     0.0700
vdw         506               3.5500     0.0760
vdw         507               2.4200     0.0300
vdw         508               2.4200     0.0300
vdw         509               2.9000     0.1400
vdw         510               3.5500     0.0700
vdw         511               3.2500     0.1700
vdw         512               3.5500     0.0700
vdw         513               3.5500     0.0700
vdw         514               2.4200     0.0300
vdw         515               2.4200     0.0300
vdw         516               2.4200     0.0300
vdw         517               2.9000     0.1400
vdw         518               3.2500     0.1700
vdw         519               3.5500     0.0700
vdw         520               3.5500     0.0700
vdw         521               3.5500     0.0700
vdw         522               2.4200     0.0300
vdw         523               2.4200     0.0300
vdw         524               2.4200     0.0300
vdw         525               3.2500     0.1700
vdw         526               3.5500     0.0700
vdw         527               3.5500     0.0700
vdw         528               3.5500     0.0700
vdw         529               3.5500     0.0700
vdw         530               3.5500     0.0700
vdw         531               3.5500     0.0700
vdw         532               3.5500     0.0700
vdw         533               3.5500     0.0700
vdw         534               0.0000     0.0000
vdw         535               2.4200     0.0300
vdw         536               2.4200     0.0300
vdw         537               2.4200     0.0300
vdw         538               2.4200     0.0300
vdw         539               2.4200     0.0300
vdw         540               2.4200     0.0300
vdw         541               3.2500     0.1700
vdw         542               3.5500     0.0700
vdw         543               3.5500     0.0700
vdw         544               3.5500     0.0700
vdw         545               3.5500     0.0700
vdw         546               3.5500     0.0700
vdw         547               3.5500     0.0700
vdw         548               3.5500     0.0700
vdw         549               3.5500     0.0700
vdw         550               3.5500     0.0700
vdw         551               2.4200     0.0300
vdw         552               2.4200     0.0300
vdw         553               2.4200     0.0300
vdw         554               2.4200     0.0300
vdw         555               2.4200     0.0300
vdw         556               2.4200     0.0300
vdw         557               2.4200     0.0300
vdw         558               3.2500     0.1700
vdw         559               3.5500     0.0700
vdw         560               3.2500     0.1700
vdw         561               3.5500     0.0700
vdw         562               3.5500     0.0700
vdw         563               3.5500     0.0700
vdw         564               3.2500     0.1700
vdw         565               3.5500     0.0700
vdw         566               3.2500     0.1700
vdw         567               2.4200     0.0300
vdw         568               2.4200     0.0300
vdw         569               2.4200     0.0300
vdw         570               0.0000     0.0000
vdw         571               3.5500     0.2500
vdw         572               3.5500     0.0700
vdw         573               3.2500     0.1700
vdw         574               3.5500     0.0700
vdw         575               3.5500     0.0700
vdw         576               2.4200     0.0300
vdw         577               2.4200     0.0300
vdw         578               2.4200     0.0300
vdw         579               3.2500     0.1700
vdw         580               3.5500     0.0700
vdw         581               2.4200     0.0300
vdw         582               3.5500     0.0700
vdw         583               3.5000     0.0660
vdw         584               3.2500     0.1700
vdw         585               3.5500     0.0700
vdw         586               3.5500     0.0700
vdw         587               3.5500     0.0700
vdw         588               3.5500     0.0700
vdw         589               3.5500     0.0700
vdw         590               3.5500     0.0700
vdw         591               2.4200     0.0300
vdw         592               2.4200     0.0300
vdw         593               2.4200     0.0300
vdw         594               2.4200     0.0300
vdw         595               3.2500     0.1700
vdw         596               3.5500     0.0700
vdw         597               3.2500     0.1700
vdw         598               3.5500     0.0700
vdw         599               3.5500     0.0700
vdw         600               3.5000     0.0660
vdw         601               2.4200     0.0300
vdw         602               2.4200     0.0300
vdw         603               2.4200     0.0300
vdw         604               2.5000     0.0300
vdw         605               3.5000     0.0660
vdw         606               3.5000     0.0660
vdw         607               3.5000     0.0660
vdw         608               3.5000     0.0660
vdw         609               3.5000     0.0660
vdw         610               3.5000     0.0660
vdw         611               3.5000     0.0660
vdw         612               3.5000     0.0660
vdw         613               3.5000     0.0660
vdw         614               3.5000     0.0660
vdw         615               3.5000     0.0660
vdw         616               3.5000     0.0660
vdw         617               3.5000     0.0660
vdw         618               3.5000     0.0660
vdw         619               3.5000     0.0660
vdw         620               3.5500     0.2500
vdw         621               0.0000     0.0000
vdw         622               3.5500     0.0700
vdw         623               3.7500     0.1050
vdw         624               3.2500     0.1700
vdw         625               3.5000     0.0660
vdw         626               3.5000     0.0660
vdw         627               3.5000     0.0660
vdw         628               3.5500     0.0700
vdw         629               3.5500     0.0700
vdw         630               3.5500     0.0700
vdw         631               3.5500     0.0700
vdw         632               3.5500     0.0700
vdw         633               3.5500     0.0700
vdw         634               3.5500     0.2500
vdw         635               3.4730     0.0540
vdw         636               3.3000     0.0500
vdw         637               3.3000     0.0500
vdw         638               3.5500     0.0760
vdw         639               3.5000     0.0660
vdw         640               2.5000     0.0300
vdw         641               3.7500     0.0600
vdw         642               3.4730     0.0540
vdw         643               3.3000     0.0500
vdw         644               3.3000     0.0500
vdw         645               2.9500     0.0400
vdw         646               3.5500     0.0760
vdw         647               3.4000     0.3000
vdw         648               2.4200     0.0300
vdw         649               3.5000     0.0660
vdw         650               3.5000     0.0660
vdw         651               3.5000     0.0660
vdw         652               3.5500     0.0700
vdw         653               2.4200     0.0300
vdw         654               3.5500     0.0700
vdw         655               2.4200     0.0300
vdw         656               3.5500     0.0700
vdw         657               2.8500     0.0610
vdw         658               3.5500     0.0700
vdw         659               2.8500     0.0610
vdw         660               3.4700     0.4700
vdw         661               3.9050     0.1180
vdw         662               3.5500     0.0700
vdw         663               3.2500     0.0620
vdw         664               2.9400     0.0610
vdw         665               3.5500     0.0700
vdw         666               2.8500     0.0610
vdw         667               3.5500     0.0700
vdw         668               3.4700     0.4700
vdw         669               3.5500     0.0700
vdw         670               3.7500     0.6000
vdw         671               3.5000     0.0660
vdw         672               3.5500     0.2500
vdw         673               3.5500     0.0700
vdw         674               3.5500     0.0700
vdw         675               3.5500     0.0700
vdw         676               3.5500     0.0700
vdw         677               3.5500     0.0700
vdw         678               2.4200     0.0300
vdw         679               2.4200     0.0300
vdw         680               3.5500     0.0500
vdw         681               3.2500     0.1700
vdw         682               0.0000     0.0000
vdw         683               0.0000     0.0000
vdw         684               2.4200     0.0300
vdw         685               3.5000     0.0660
vdw         686               3.5000     0.0660
vdw         687               3.2500     0.1700
vdw         688               3.2500     0.1700
vdw         689               3.2500     0.1700
vdw         690               3.5500     0.0500
vdw         691               3.2000     0.1700
vdw         692               3.3000     0.0660
vdw         693               3.3000     0.0660
vdw         694               3.3000     0.0660
vdw         695               3.3000     0.0660
vdw         696               3.3000     0.0660
vdw         697               2.5000     0.0150
vdw         698               3.2500     0.1200
vdw         699               2.9600     0.1700
vdw         700               3.5000     0.0660
vdw         701               2.5000     0.0150
vdw         702               3.5000     0.0660
vdw         703               3.5000     0.0660
vdw         704               3.5000     0.0660
vdw         705               3.2500     0.1200
vdw         706               3.5500     0.0700
vdw         707               3.3000     0.0660
vdw         708               3.2500     0.1700
vdw         709               2.9600     0.2100
vdw         710               3.7500     0.1050
vdw         711               3.0000     0.1700
vdw         712               3.5000     0.0660
vdw         713               3.5000     0.0660
vdw         714               3.5000     0.0660
vdw         715               2.4200     0.0150
vdw         716               2.4200     0.0150
vdw         717               2.4200     0.0150
vdw         718               2.9000     0.1400
vdw         719               3.7400     0.2000
vdw         720               3.5000     0.0660
vdw         721               3.5000     0.0660
vdw         722               2.5000     0.0300
vdw         723               3.7400     0.2000
vdw         724               3.1181     0.0610
vdw         725               3.1500     0.1700
vdw         726               2.8600     0.2100
vdw         727               3.2700     0.1000
vdw         728               0.0000     0.0000
vdw         729               0.0000     0.0000
vdw         730               3.3000     0.1700
vdw         731               3.3000     0.1700
vdw         732               3.3000     0.1700
vdw         733               3.5000     0.0660
vdw         734               3.5000     0.0660
vdw         735               3.5000     0.0660
vdw         736               3.5000     0.0660
vdw         737               3.5000     0.0660
vdw         738               3.5000     0.0660
vdw         739               0.0000     0.0000
vdw         740               0.0000     0.0000
vdw         741               2.5000     0.0150
vdw         742               3.5000     0.0660
vdw         743               3.5000     0.0660
vdw         744               3.5000     0.0660
vdw         745               3.5000     0.0660
vdw         746               3.5500     0.0700
vdw         747               3.5500     0.0700
vdw         748               3.5500     0.0700
vdw         749               3.5000     0.0660
vdw         750               3.5000     0.0660
vdw         751               3.5000     0.0660
vdw         752               3.5000     0.0660
vdw         753               3.5000     0.0660
vdw         754               3.5000     0.0660
vdw         755               3.3000     0.0860
vdw         756               2.4200     0.0150
vdw         757               3.3000     0.2100
vdw         758               3.3000     0.1350
vdw         759               3.3000     0.1000
vdw         760               2.5000     0.0150
vdw         761               3.5000     0.0660
vdw         762               3.5000     0.0660
vdw         763               3.5000     0.0660
vdw         764               3.1200     0.1700
vdw         765               0.0000     0.0000
vdw         766               3.2500     0.1700
vdw         767               3.2500     0.1700
vdw         768               3.2500     0.1700
vdw         769               3.3000     0.2100
vdw         770               3.2500     0.1700
vdw         771               0.0000     0.0000
vdw         772               3.5000     0.0660
vdw         773               3.5000     0.0660
vdw         774               3.5000     0.0660
vdw         775               3.5000     0.0660
vdw         776               3.5500     0.0700
vdw         777               3.5500     0.0760
vdw         778               3.5500     0.0700
vdw         779               3.5500     0.0700
vdw         780               2.5000     0.0300
vdw         781               3.5000     0.0660
vdw         782               3.7500     0.1050
vdw         783               3.2500     0.1700
vdw         784               2.9600     0.2100
vdw         785               0.0000     0.0000
vdw         786               2.9400     0.0610
vdw         787               3.5000     0.0660
vdw         788               2.5000     0.0300
vdw         789               3.5000     0.0660
vdw         790               3.5000     0.0660
vdw         791               3.5000     0.0660
vdw         792               3.5000     0.0660
vdw         793               3.5000     0.0660
vdw         794               3.5000     0.0970
vdw         795               2.9500     0.0530
vdw         796               3.2500     0.0620
vdw         797               2.5000     0.0300
vdw         798               3.5000     0.0660
vdw         799               3.5000     0.0660
vdw         800               3.4000     0.3000
vdw         801               3.5000     0.0660
vdw         802               2.5000     0.0300
vdw         803               3.5000     0.0660
vdw         804               3.5000     0.0660
vdw         805               3.4700     0.4700
vdw         806               3.5000     0.0660
vdw         807               2.5000     0.0300
vdw         808               3.5000     0.0660
vdw         809               3.5000     0.0660
vdw         810               2.9400     0.0610
vdw         811               3.4000     0.3000
vdw         812               3.4700     0.4700
vdw         813               3.5500     0.0700
vdw         814               2.9000     0.1400
vdw         815               3.5000     0.0660
vdw         816               2.9000     0.0600
vdw         817               3.2500     0.1700
vdw         818               3.5500     0.0700
vdw         819               3.5000     0.0660
vdw         820               3.7500     0.1050
vdw         821               3.7500     0.1050
vdw         822               2.9600     0.2100
vdw         823               3.2500     0.1700
vdw         824               0.0000     0.0000
vdw         825               3.1200     0.1700
vdw         826               0.0000     0.0000
vdw         827               3.5000     0.0660
vdw         828               3.5000     0.0660
vdw         829               3.5500     0.0700
vdw         830               3.5500     0.0700
vdw         831               3.5500     0.0700
vdw         832               3.5500     0.0700
vdw         833               3.5500     0.0700
vdw         834               1.9600     0.0125
vdw         835               3.5000     0.0660
vdw         836               3.5000     0.0660
vdw         837               3.5000     0.0660
vdw         838               3.7500     0.6000
vdw         839               2.5000     0.0300
vdw         840               3.2500     0.1700
vdw         841               3.5500     0.0700
vdw         842               3.5500     0.0700
vdw         843               3.2500     0.1700
vdw         844               3.5500     0.0700
vdw         845               3.7500     0.1050
vdw         846               2.9600     0.2100
vdw         847               3.2500     0.1700
vdw         848               3.5000     0.0660
vdw         849               3.5000     0.0660
vdw         850               3.5000     0.0660
vdw         851               3.5000     0.0660
vdw         852               2.4200     0.0150
vdw         853               3.7500     0.1050
vdw         854               2.9600     0.2100
vdw         855               2.4200     0.0150
vdw         856               3.5000     0.0660
vdw         857               3.5000     0.0660
vdw         858               3.5000     0.0660
vdw         859               3.5000     0.0660
vdw         860               3.5000     0.0660
vdw         861               3.5000     0.0660
vdw         862               3.5000     0.0660
vdw         863               3.5000     0.0660
vdw         864               3.5000     0.0660
vdw         865               3.5000     0.0660
vdw         866               4.0000     0.1000
vdw         867               4.0000     0.1000
vdw         868               4.0000     0.1000
vdw         869               4.0000     0.1000
vdw         870               2.5000     0.0300
vdw         871               3.5000     0.0660
vdw         872               3.5000     0.0660
vdw         873               3.5000     0.0660
vdw         874               3.5000     0.0660
vdw         875               3.0800     0.7200
vdw         876               4.1800     0.11779
vdw         877               4.5100     0.0900
vdw         878               5.1500     0.0700
vdw         879               2.7000     0.018279
vdw         880               3.3500     0.002772
vdw         881               4.0600     0.000328
vdw         882               4.3200     0.000171
vdw         883               4.8200     0.000081
vdw         884               2.9100     0.875044
vdw         885               3.4700     0.449657
vdw         886               3.8200     0.118226
vdw         887               4.1800     0.047096
vdw         888               3.5000     0.0660
vdw         889               3.5000     0.0660
vdw         890               3.5000     0.0660
vdw         891               3.5000     0.0660
vdw         892               2.5000     0.0300
vdw         893               3.2500     0.1700
vdw         894               3.5500     0.0700
vdw         895               3.2500     0.1700
vdw         896               3.5500     0.0700
vdw         897               3.5500     0.0760
vdw         898               3.5500     0.0760
vdw         899               2.4200     0.0300
vdw         900               3.3000     0.0860
vdw         901               3.3000     0.0860
vdw         902               3.3000     0.0860
vdw         903               3.3000     0.0860
vdw         904               3.3000     0.0860
vdw         905               2.9600     0.2100
vdw         906               3.5000     0.0660


      ##################################
      ##                              ##
      ##  Bond Stretching Parameters  ##
      ##                              ##
      ##################################


bond          1    2          367.00     1.3800
bond          1    3          420.00     1.3570
bond          1   13          367.00     1.3600
bond          1   19          450.00     1.2790
bond          1   23          300.00     0.3000
bond          1   37          420.00     1.3400
bond          1   38          420.00     1.3540
bond          1   72          420.00     1.3540
bond          1   73          420.00     1.3540
bond          1   74          420.00     1.3540
bond          1   77          420.00     1.3540
bond          1   78          420.00     1.3540
bond          1   98          461.00     1.5700
bond          2    2          260.00     1.5260
bond          2    3          317.00     1.5220
bond          2    5          386.00     1.4250
bond          2    6          260.00     1.5260
bond          2   10          260.00     1.5260
bond          2   11          317.00     1.5000
bond          2   12          317.00     1.5100
bond          2   13          260.00     1.5260
bond          2   14          317.00     1.5000
bond          2   15          222.00     1.8100
bond          2   16          222.00     1.8100
bond          2   29          320.00     1.4250
bond          2   33          382.00     1.4480
bond          2   35          337.00     1.4490
bond          2   38          317.00     1.5100
bond          2   41          260.00     1.5260
bond          2   43          367.00     1.4710
bond          2   45          337.00     1.4630
bond          2   70          317.00     1.4950
bond          3    3          350.00     1.5100
bond          3    4          570.00     1.2290
bond          3    5          450.00     1.3640
bond          3    6          317.00     1.5220
bond          3   10          317.00     1.5220
bond          3   12          469.00     1.4000
bond          3   13          317.00     1.5220
bond          3   19          400.00     1.4440
bond          3   29          214.00     1.3270
bond          3   30          300.00     1.7900
bond          3   33          317.00     1.5220
bond          3   35          490.00     1.3350
bond          3   36          340.00     1.0900
bond          3   37          410.00     1.4440
bond          3   38          400.00     1.4900
bond          3   40          385.00     1.4600
bond          3   42          656.00     1.2500
bond          3   46          457.00     1.3580
bond          3   47          418.00     1.3880
bond          3   50          447.00     1.4190
bond          3   55          300.00     1.9800
bond          3   74          400.00     1.4900
bond          3   76          385.00     1.4600
bond          3   95          424.00     1.3830
bond          3   97          490.00     1.3350
bond          4   23          553.00     0.3000
bond          4   54          525.00     1.4800
bond          4   79          570.00     1.2290
bond          4  100          700.00     1.1710
bond          5    6          386.00     1.4250
bond          5    7          553.00     0.9450
bond          5   10          386.00     1.4250
bond          5   13          320.00     1.4100
bond          5   23          340.00     0.3000
bond          5   29          250.00     1.4700
bond          5   33          320.00     1.4500
bond          5   35          400.00     1.3800
bond          5   37          450.00     1.3700
bond          5   38          450.00     1.3640
bond          5   41          320.00     1.3800
bond          5   54          230.00     1.6100
bond          5   69          450.00     1.6700
bond          5   96           94.00     1.8000
bond          5   98          374.00     1.6400
bond          6    6          260.00     1.5260
bond          6   10          260.00     1.5260
bond          6   11          317.00     1.5000
bond          6   13          260.00     1.5260
bond          6   14          317.00     1.5000
bond          6   15          222.00     1.8100
bond          6   16          222.00     1.8100
bond          6   29          320.00     1.4250
bond          6   33          382.00     1.4480
bond          6   35          337.00     1.4490
bond          6   37          317.00     1.5100
bond          6   41          260.00     1.5260
bond          6   43          367.00     1.4710
bond          6   45          337.00     1.4630
bond          6   69          222.00     1.8100
bond          6   95          337.00     1.4750
bond          7   23          340.00     0.1000
bond          7   29          553.00     0.9450
bond          9    9          530.00     1.3400
bond          9   11          530.00     1.3400
bond          9   14          530.00     1.3400
bond         10   10          260.00     1.5260
bond         10   11          317.00     1.5000
bond         10   14          317.00     1.5000
bond         10   29          320.00     1.4250
bond         10   33          382.00     1.4480
bond         10   35          337.00     1.4490
bond         10   95          337.00     1.4750
bond         11   11          530.00     1.3400
bond         11   13          317.00     1.5000
bond         11   14          530.00     1.3400
bond         11   69          222.00     1.7600
bond         12   12          469.00     1.4000
bond         12   38          469.00     1.4000
bond         12   50          469.00     1.4000
bond         12   71          469.00     1.4000
bond         13   13          268.00     1.5290
bond         13   14          317.00     1.5000
bond         13   15          222.00     1.8100
bond         13   16          222.00     1.8100
bond         13   18          390.00     1.4300
bond         13   19          390.00     1.4700
bond         13   23          340.00     0.3000
bond         13   29          320.00     1.4100
bond         13   30          245.00     1.7810
bond         13   31          340.00     1.7900
bond         13   33          382.00     1.4480
bond         13   35          337.00     1.4490
bond         13   36          340.00     1.0900
bond         13   37          317.00     1.5100
bond         13   38          317.00     1.5100
bond         13   40          317.00     1.5100
bond         13   41          268.00     1.5290
bond         13   43          367.00     1.4710
bond         13   45          337.00     1.4630
bond         13   46          337.00     1.4490
bond         13   47          337.00     1.4750
bond         13   50          317.00     1.5100
bond         13   54          212.00     1.8430
bond         13   55          245.00     1.9450
bond         13   56          200.00     2.1900
bond         13   69          340.00     1.7700
bond         13   70          317.00     1.4950
bond         13   73          317.00     1.5040
bond         13   74          317.00     1.5040
bond         13   75          317.00     1.5040
bond         13   77          317.00     1.4950
bond         13   80          337.00     1.4490
bond         13   81          280.00     1.5100
bond         13   85          532.80     1.4600
bond         13   91          382.00     1.4480
bond         13   92          375.00     1.4900
bond         13   94          212.00     1.8200
bond         13   95          337.00     1.4750
bond         13   97          337.00     1.4490
bond         13   98          187.00     1.8600
bond         13   99          317.00     1.5100
bond         14   14          530.00     1.3400
bond         15   17          274.00     1.3360
bond         15   38          250.00     1.7400
bond         16   16          166.00     2.0380
bond         16   19          300.00     1.6850
bond         16   23          340.00     0.5000
bond         16   35          250.00     1.7300
bond         16   37          250.00     1.7600
bond         16   38          250.00     1.7600
bond         16   51          250.00     1.7300
bond         16   72          250.00     1.7600
bond         16   74          250.00     1.7400
bond         16   81          222.00     1.8100
bond         16   98          144.00     2.1500
bond         17   23          340.00     0.1000
bond         18   18          550.00     1.1200
bond         18   19          650.00     1.1570
bond         18   38          400.00     1.4100
bond         18   46          550.00     1.2400
bond         19   19         1150.00     1.2100
bond         19   30          330.00     1.6370
bond         19   36          420.00     1.0800
bond         19   37          400.00     1.4260
bond         19   38          400.00     1.4510
bond         19   40          400.00     1.4260
bond         19   55          330.00     1.7840
bond         19   78          400.00     1.4510
bond         19   81          400.00     1.4510
bond         20   21          600.00     0.9572
bond         20   22          900.00     0.1750
bond         20   96           40.00     2.0500
bond         23   23          340.00     0.3000
bond         23   29          340.00     0.3000
bond         23   30          300.00     0.3000
bond         23   31          340.00     0.5000
bond         23   32          340.00     0.3000
bond         23   33          340.00     0.3000
bond         23   34          340.00     0.1000
bond         23   35          367.00     0.3000
bond         23   36          340.00     0.3000
bond         23   37          340.00     0.3000
bond         23   38          367.00     0.3000
bond         23   39          340.00     0.3000
bond         23   43          340.00     0.3000
bond         23   46          367.00     0.3000
bond         23   51          367.00     0.3000
bond         23   55          300.00     0.3000
bond         23   93          340.00     0.1000
bond         29   29          250.00     1.4700
bond         29   30          200.00     1.6900
bond         29   33          320.00     1.4500
bond         29   35          320.00     1.4500
bond         29   37          450.00     1.3700
bond         29   38          450.00     1.3640
bond         29   41          320.00     1.3800
bond         29   50          340.00     1.3600
bond         29   51          462.00     1.3990
bond         29   54          230.00     1.6100
bond         29   72          462.00     1.3570
bond         29   74          340.00     1.3600
bond         29   98          374.00     1.6400
bond         30   37          300.00     1.7250
bond         30   38          300.00     1.7250
bond         30   72          300.00     1.7250
bond         30   73          300.00     1.7250
bond         30   74          300.00     1.7250
bond         30   77          300.00     1.7250
bond         30   78          300.00     1.7250
bond         30   98          223.00     2.0200
bond         31   32          700.00     1.5300
bond         32   69          700.00     1.4400
bond         33   33          350.00     1.4450
bond         33   34          434.00     1.0100
bond         33   38          481.00     1.3400
bond         33   69          340.00     1.7700
bond         33   81          382.00     1.4480
bond         33   98          266.00     1.7400
bond         34   35          434.00     1.0100
bond         34   43          434.00     1.0100
bond         34   45          434.00     1.0100
bond         34   46          434.00     1.0100
bond         34   47          434.00     1.0100
bond         34   91          434.00     1.0100
bond         34   95          434.00     1.0100
bond         34   98          166.00     1.4800
bond         35   38          427.00     1.3810
bond         35   49          427.00     1.3810
bond         35   69          434.00     1.6700
bond         35   74          427.00     1.3810
bond         35   78          427.00     1.3810
bond         35   81          337.00     1.4490
bond         35   93          500.00     1.2700
bond         35   96           40.00     2.0500
bond         36   37          340.00     1.0800
bond         36   40          340.00     1.0800
bond         36   41          340.00     1.0900
bond         36   70          340.00     1.0800
bond         36   81          340.00     1.0880
bond         36   85          532.80     1.0840
bond         36   98          166.00     1.4800
bond         36   99          340.00     1.0800
bond         37   37          549.00     1.3400
bond         37   38          427.00     1.4330
bond         37   40          549.00     1.3400
bond         37   47          448.00     1.3650
bond         37   48          367.00     1.0800
bond         37   55          300.00     1.9000
bond         37   56          250.00     2.0800
bond         37   76          385.00     1.4600
bond         37   81          317.00     1.5100
bond         37   95          448.00     1.3650
bond         37  100          700.00     1.3050
bond         38   38          469.00     1.4000
bond         38   39          367.00     1.0800
bond         38   40          427.00     1.4330
bond         38   43          400.00     1.4500
bond         38   45          481.00     1.3400
bond         38   46          483.00     1.3390
bond         38   47          427.00     1.3810
bond         38   50          469.00     1.4040
bond         38   51          414.00     1.3910
bond         38   54          220.00     1.7800
bond         38   55          300.00     1.8700
bond         38   56          250.00     2.0800
bond         38   69          340.00     1.7700
bond         38   71          469.00     1.4000
bond         38   74          546.00     1.3670
bond         38   76          469.00     1.4000
bond         38   78          469.00     1.4210
bond         38   81          317.00     1.4900
bond         38   91          382.00     1.3850
bond         38   92          400.00     1.4600
bond         38   99          427.00     1.4330
bond         39   49          367.00     1.0800
bond         39   52          340.00     1.0800
bond         39   72          367.00     1.0800
bond         39   73          367.00     1.0800
bond         39   74          367.00     1.0800
bond         39   75          367.00     1.0800
bond         39   77          367.00     1.0800
bond         39   78          367.00     1.0800
bond         40   40          385.00     1.4600
bond         40   46          457.00     1.2900
bond         40   74          549.00     1.3650
bond         40   99          385.00     1.4600
bond         41   95          337.00     1.4750
bond         42   54          525.00     1.4800
bond         43   44          434.00     1.0100
bond         44   45          434.00     1.0100
bond         45   49          481.00     1.3400
bond         45   72          481.00     1.3400
bond         46   46          500.00     1.3200
bond         46   49          502.00     1.3240
bond         46   50          461.00     1.3540
bond         46   72          461.00     1.3540
bond         46   76          483.00     1.3390
bond         46   93          550.00     1.2100
bond         46   99          457.00     1.2900
bond         47   50          436.00     1.3740
bond         47   51          400.00     1.3490
bond         47   52          440.00     1.3710
bond         47   71          428.00     1.3800
bond         47   72          477.00     1.3430
bond         47   74          427.00     1.3810
bond         47   75          427.00     1.3810
bond         47   76          385.00     1.4400
bond         48   73          367.00     1.0800
bond         48   74          367.00     1.0800
bond         49   53          367.00     1.0800
bond         50   50          520.00     1.3700
bond         50   51          414.00     1.3910
bond         50   70          388.00     1.4590
bond         50   71          447.00     1.4190
bond         50   77          469.00     1.4240
bond         50   95          436.00     1.3740
bond         51   51          400.00     1.2800
bond         51   52          529.00     1.3040
bond         51   72          488.00     1.3350
bond         51   73          410.00     1.3940
bond         51   74          410.00     1.3940
bond         51   78          410.00     1.3200
bond         52   53          367.00     1.0800
bond         52   95          440.00     1.3710
bond         53   72          367.00     1.0800
bond         54   98          108.00     2.2500
bond         55   72          300.00     1.8700
bond         55   73          300.00     1.8700
bond         55   74          300.00     1.8700
bond         55   77          300.00     1.8700
bond         55   78          300.00     1.8700
bond         55   98          151.00     2.1900
bond         56   72          250.00     2.0800
bond         56   73          250.00     2.0800
bond         56   74          250.00     2.0800
bond         56   77          250.00     2.0800
bond         56   78          250.00     2.0800
bond         56   98          108.00     2.4400
bond         67   68          500.00     1.8000
bond         70   74          546.00     1.3520
bond         72   76          385.00     1.4600
bond         72   77          520.00     1.3700
bond         73   74          520.00     1.3700
bond         73   76          385.00     1.4600
bond         74   74          512.00     1.3750
bond         74   76          385.00     1.4600
bond         74   77          546.00     1.3670
bond         74   78          520.00     1.3700
bond         75   75          520.00     1.3700
bond         76   76          385.00     1.4600
bond         76   77          385.00     1.4600
bond         76   78          385.00     1.4600
bond         77   77          469.00     1.4240
bond         77   78          469.00     1.4240
bond         79   80          490.00     1.3350
bond         79   81          317.00     1.5220
bond         80   81          337.00     1.4490
bond         81   81          260.00     1.5200
bond         92   93          550.00     1.2250
bond         98   98           94.00     2.3200
bond         99   99          549.00     1.3450


      ################################
      ##                            ##
      ##  Angle Bending Parameters  ##
      ##                            ##
      ################################


angle        23    1   23      33.00     109.47
angle         1    2    2      50.00     109.50
angle         2    2    2      63.00     112.40
angle         2    2    3      63.00     112.40
angle         2    2    5      80.00     109.50
angle         2    2    6      63.00     112.40
angle         2    2   10      63.00     112.40
angle         2    2   16      50.00     114.70
angle         2    2   29      80.00     109.50
angle         2    2   33      56.20     109.47
angle         2    2   35      80.00     111.20
angle         2    2   38      63.00     112.40
angle         2    2   41      63.00     112.40
angle         2    2   43      80.00     111.20
angle         2    2   45      80.00     111.20
angle         3    2   10      63.00     112.40
angle         3    2   33      80.00     111.20
angle         3    2   35      80.00     110.30
angle         5    2    6      80.00     109.50
angle         5    2   10      80.00     109.50
angle         6    2    6      63.00     112.40
angle         6    2   10      63.00     112.40
angle         6    2   13      63.00     112.40
angle         6    2   29      80.00     109.50
angle         6    2   33      56.20     109.47
angle         6    2   41      63.00     112.40
angle        10    2   10      63.00     112.40
angle        10    2   12      63.00     114.00
angle        10    2   15      50.00     108.60
angle        10    2   16      50.00     114.70
angle        10    2   29      80.00     109.50
angle        10    2   33      56.20     109.47
angle        10    2   38      63.00     114.00
angle        10    2   70      63.00     115.60
angle        13    2   33      56.20     109.47
angle         1    3    4      80.00     121.00
angle         1    3   13      80.00     111.00
angle         2    3    4      80.00     120.40
angle         2    3   35      70.00     116.60
angle         2    3   42      70.00     117.00
angle         3    3    4      80.00     121.40
angle         3    3   13      80.00     117.20
angle         3    3   35      70.00     116.60
angle         4    3    4      80.00     126.00
angle         4    3    5      80.00     121.00
angle         4    3    6      80.00     120.40
angle         4    3   10      80.00     120.40
angle         4    3   13      80.00     120.40
angle         4    3   29      83.00     123.40
angle         4    3   30      75.00     119.00
angle         4    3   33      80.00     120.40
angle         4    3   35      80.00     122.90
angle         4    3   36      35.00     123.00
angle         4    3   37      80.00     125.30
angle         4    3   38      80.00     120.40
angle         4    3   40      80.00     124.00
angle         4    3   42      80.00     126.00
angle         4    3   46      80.00     122.50
angle         4    3   47      80.00     120.60
angle         4    3   50      80.00     128.80
angle         4    3   55      75.00     119.00
angle         4    3   74      80.00     120.40
angle         4    3   77      80.00     128.20
angle         4    3   95      80.00     120.90
angle         4    3   97      80.00     122.90
angle         5    3   10      70.00     115.00
angle         5    3   12      70.00     120.00
angle         5    3   13      70.00     108.00
angle         5    3   36      40.00     115.00
angle         5    3   38      70.00     120.00
angle         6    3   35      70.00     116.60
angle         6    3   42      70.00     117.00
angle        10    3   29      81.00     111.40
angle        10    3   35      70.00     116.60
angle        10    3   42      65.00     117.00
angle        12    3   12      85.00     120.00
angle        13    3   13      70.00     116.00
angle        13    3   29      81.00     111.40
angle        13    3   30      75.00     109.00
angle        13    3   33      70.00     116.00
angle        13    3   35      70.00     116.60
angle        13    3   36      35.00     115.00
angle        13    3   38      70.00     116.00
angle        13    3   40      70.00     116.00
angle        13    3   42      70.00     117.00
angle        13    3   55      75.00     109.00
angle        13    3   97      70.00     116.60
angle        29    3   35      81.00     111.40
angle        29    3   36      40.00     115.00
angle        29    3   38      81.00     111.40
angle        33    3   74      70.00     116.00
angle        35    3   35      70.00     114.20
angle        35    3   36      40.00     114.00
angle        35    3   37      70.00     115.50
angle        35    3   38      70.00     115.50
angle        35    3   50      70.00     111.30
angle        36    3   36      35.00     115.00
angle        36    3   38      35.00     115.00
angle        36    3   40      80.00     116.00
angle        36    3   46      35.00     116.00
angle        36    3   46      35.00     122.00
angle        37    3   47      70.00     114.10
angle        38    3   38      85.00     120.00
angle        38    3   42      70.00     117.00
angle        42    3   42      80.00     126.00
angle        46    3   47      70.00     118.60
angle        46    3   95      70.00     118.60
angle        47    3   47      70.00     118.60
angle        47    3   50      70.00     111.30
angle        47    3   95      70.00     115.40
angle         3    4   23      35.00     113.00
angle        23    4   23      10.00     117.00
angle         2    5    7      55.00     108.50
angle         3    5    7      35.00     113.00
angle         6    5    7      55.00     108.50
angle         7    5   10      55.00     108.50
angle         7    5   13      55.00     108.50
angle         7    5   23      10.00     109.47
angle         7    5   35      49.00     105.40
angle         7    5   37      35.00     109.00
angle         7    5   38      35.00     113.00
angle         7    5   41      55.00     108.50
angle         7    5   54      55.00     108.50
angle         7    5   69      74.00     110.00
angle         7    5   96     100.00     126.00
angle        13    5   23      10.00     109.47
angle        13    5   54     100.00     120.50
angle        23    5   23       5.00     109.47
angle        23    5   38      10.00     109.47
angle         5    7   23      10.00     109.47
angle        23    7   23      33.00     109.47
angle         2   10    2      63.00     112.40
angle         2   10    3      63.00     111.10
angle         2   10    5      80.00     109.50
angle         2   10    6      63.00     112.40
angle         2   10   10      63.00     111.50
angle         2   10   29      80.00     109.50
angle         2   10   33      56.20     109.47
angle         2   10   35      80.00     109.70
angle         2   10   38      63.00     112.40
angle         2   10   95      80.00     109.50
angle         3   10    6      63.00     111.10
angle         3   10   10      63.00     111.10
angle         3   10   33      80.00     109.70
angle         3   10   35      63.00     110.10
angle         5   10    6      80.00     109.50
angle         5   10   10      80.00     109.50
angle         6   10    6      63.00     111.50
angle         6   10   10      63.00     111.50
angle         6   10   29      80.00     109.50
angle         6   10   33      56.20     109.47
angle         6   10   35      80.00     109.50
angle        10   10   10      63.00     111.50
angle        10   10   29      80.00     109.50
angle        10   10   33      56.20     109.47
angle        10   10   35      80.00     109.70
angle        10   10   95      80.00     109.50
angle        13   10   33      56.20     109.47
angle        29   10   38      80.00     109.50
angle        29   10   95      80.00     109.50
angle         2   11    2      70.00     124.00
angle         2   11    6      70.00     124.00
angle         2   11    9      70.00     118.00
angle         2   11   10      70.00     124.00
angle         2   11   11      70.00     118.00
angle         2   11   13      70.00     124.00
angle         6   11    6      70.00     124.00
angle         6   11    9      70.00     118.00
angle         6   11   10      70.00     124.00
angle         6   11   11      70.00     118.00
angle         6   11   13      70.00     124.00
angle         9   11   10      70.00     118.00
angle         9   11   11      70.00     118.00
angle         9   11   13      70.00     118.00
angle         9   11   14      70.00     118.00
angle         9   11   69      70.00     118.00
angle        10   11   10      70.00     124.00
angle        10   11   11      70.00     118.00
angle        10   11   13      70.00     124.00
angle        11   11   11      70.00     118.00
angle        11   11   13      70.00     118.00
angle        11   11   14      70.00     118.00
angle        13   11   13      70.00     124.00
angle         2   12   12      70.00     120.00
angle         3   12   12      85.00     120.00
angle        12   12   12      85.00     120.00
angle        12   12   38      85.00     120.00
angle        12   12   50      85.00     120.00
angle        12   12   71      85.00     120.00
angle         1   13    1      77.00     109.10
angle         1   13    3      50.00     109.50
angle         1   13   13      50.00     109.50
angle         1   13   36      40.00     107.00
angle         1   13   37      50.00     109.50
angle         1   13   38      50.00     109.50
angle         1   13   69      50.00     109.50
angle         2   13    2      40.00     109.50
angle         2   13    3      63.00     111.10
angle         2   13    6      40.00     109.50
angle         2   13   33      56.20     109.47
angle         2   13   35      80.00     109.70
angle         2   13   36      35.00     109.50
angle         2   13   38      63.00     114.00
angle         3   13    3      63.00     111.10
angle         3   13    6      63.00     109.50
angle         3   13   13      63.00     111.10
angle         3   13   29      50.00     109.50
angle         3   13   30      69.00     109.80
angle         3   13   33      80.00     111.20
angle         3   13   35      63.00     110.10
angle         3   13   36      35.00     109.50
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angle        13   13   19      58.35     112.70
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angle        13   13   30      69.00     109.80
angle        13   13   31      50.00     108.60
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angle        13   13   36      37.50     110.70
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angle        13   13   38      63.00     114.00
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angle        13   13   55      69.00     110.00
angle        13   13   56      75.00     112.00
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angle        13   13   73      63.00     114.00
angle        13   13   74      63.00     114.00
angle        13   13   75      63.00     114.00
angle        13   13   77      63.00     115.60
angle        13   13   80      80.00     110.00
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angle        16   13   38      50.00     114.70
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angle        19   13   36      35.00     108.50
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angle        29   13   36      35.00     109.50
angle        29   13   38      50.00     109.50
angle        29   13   95      50.00     109.50
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angle        36   13   38      35.00     109.50
angle        36   13   40      35.00     109.50
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angle        36   13   45      35.00     109.50
angle        36   13   46      35.00     109.50
angle        36   13   47      35.00     109.50
angle        36   13   50      35.00     109.50
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angle        36   13   70      35.00     109.50
angle        36   13   73      35.00     109.50
angle        36   13   74      35.00     109.50
angle        36   13   75      35.00     109.50
angle        36   13   77      35.00     109.50
angle        36   13   80      35.00     109.50
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angle        36   13   97      35.00     109.50
angle        36   13   98      35.00     109.50
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angle        38   13   38      40.00     109.50
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angle         9   14   14      70.00     118.00
angle        10   14   10      70.00     124.00
angle        10   14   11      70.00     118.00
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angle        10   14   14      70.00     118.00
angle        11   14   11      70.00     118.00
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angle        11   14   14      70.00     118.00
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angle        13   16   19      65.00     100.00
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angle        23   16   72      10.00     130.00
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angle        23   17   23      33.00     109.47
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angle        19   18   38     170.00     180.00
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angle        13   19   19     150.00     180.00
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angle        18   19   37     150.00     180.00
angle        18   19   38     150.00     180.00
angle        18   19   45     150.00     180.00
angle        18   19   78     150.00     180.00
angle        19   19   36     112.00     180.00
angle        19   19   37     160.00     180.00
angle        19   19   38     160.00     180.00
angle        19   19   40     160.00     180.00
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angle         2   29    6     100.00     111.80
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angle         2   29   38     100.00     111.80
angle         2   29   41     100.00     113.00
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angle         3   29   10      83.00     116.90
angle         3   29   13      83.00     116.90
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angle        13   29   38      75.00     111.00
angle        13   29   41      60.00     109.50
angle        13   29   54     100.00     120.50
angle        13   29   98      40.00     130.00
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angle        23   29   72      10.00     125.00
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angle        38   29   38      75.00     111.00
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angle        51   29   74      70.00     108.90
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angle        72   29   74      70.00     104.00
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angle         2   33    6      51.80     107.20
angle         2   33   10      51.80     107.20
angle         2   33   13      51.80     107.20
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angle        10   33   10      51.80     107.20
angle        10   33   13      51.80     107.20
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angle        13   33   13      51.80     107.20
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angle        13   33   38      50.00     116.00
angle        13   33   69      50.00     108.60
angle        23   33   34      10.00     100.00
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angle        34   33   69      35.00     115.00
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angle         2   35    6      50.00     121.90
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angle         3   35    5      46.00     115.70
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angle         3   35   10      50.00     121.90
angle         3   35   13      50.00     121.90
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angle        13   35   38      50.00     118.00
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angle        38   35   78      70.00     118.00
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angle        38   38   43      70.00     120.00
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angle        13   46   38      50.00     118.00
angle        13   46   46      70.00     117.00
angle        13   46   93      70.00     114.00
angle        23   46   38       5.00     120.00
angle        23   46   49       5.00     119.80
angle        34   46   38      35.00     113.00
angle        38   46   38      70.00     117.00
angle        38   46   46      70.00     117.00
angle        38   46   49      70.00     118.60
angle        38   46   50      70.00     112.20
angle        38   46   76      70.00     117.00
angle        49   46   49      70.00     118.60
angle        49   46   50      70.00     111.00
angle        49   46   72      70.00     111.00
angle         3   47    3      70.00     126.40
angle         3   47   34      35.00     116.80
angle         3   47   37      70.00     121.60
angle         3   47   38      70.00     125.20
angle        13   47   50      70.00     125.80
angle        13   47   51      70.00     118.40
angle        13   47   52      70.00     128.80
angle        34   47   37      35.00     119.20
angle        34   47   38      35.00     118.00
angle        34   47   50      30.00     125.80
angle        34   47   51      56.00     118.40
angle        34   47   52      30.00     128.80
angle        34   47   71      35.00     123.10
angle        34   47   72      35.00     120.00
angle        34   47   74      35.00     120.00
angle        34   47   75      35.00     120.00
angle        38   47   38      70.00     125.20
angle        38   47   51      70.00     118.40
angle        38   47   52      70.00     109.80
angle        50   47   51      56.00     113.10
angle        50   47   52      70.00     105.40
angle        50   47   72      70.00     109.80
angle        50   47   74      70.00     109.80
angle        51   47   72      56.00     113.10
angle        51   47   74      56.00     113.10
angle        71   47   74      70.00     111.60
angle        72   47   74      70.00     109.80
angle        72   47   75      70.00     109.80
angle        74   47   74      70.00     109.80
angle        13   49   46      70.00     115.50
angle        35   49   45      70.00     116.00
angle        35   49   46      70.00     123.30
angle        39   49   46      35.00     115.45
angle        45   49   46      70.00     119.30
angle        46   49   46      70.00     129.10
angle        46   49   53      35.00     115.45
angle         3   50   50      85.00     119.20
angle         3   50   51      70.00     130.00
angle         3   50   74      70.00     130.00
angle        12   50   70      85.00     134.90
angle        12   50   71      85.00     116.20
angle        12   50   77      85.00     134.90
angle        13   50   38      70.00     120.00
angle        13   50   50      70.00     120.00
angle        16   50   50      70.00     111.00
angle        29   50   50      70.00     110.60
angle        35   50   50      70.00     127.70
angle        35   50   51      70.00     126.20
angle        38   50   38      85.00     134.90
angle        38   50   50      85.00     117.30
angle        38   50   51      70.00     132.40
angle        38   50   70      85.00     134.90
angle        38   50   71      85.00     116.20
angle        38   50   77      85.00     134.90
angle        46   50   47      70.00     126.20
angle        46   50   50      70.00     127.70
angle        46   50   95      70.00     126.20
angle        47   50   50      70.00     106.20
angle        47   50   77      70.00     107.70
angle        50   50   51      70.00     111.00
angle        50   50   77      70.00     107.30
angle        50   50   95      70.00     106.20
angle        70   50   71      85.00     108.80
angle        71   50   77      85.00     108.80
angle        23   51   47      10.00     125.00
angle        23   51   51      10.00     125.00
angle        23   51   72      10.00     125.00
angle        29   51   78      70.00     105.30
angle        38   51   38      70.00     125.20
angle        47   51   74      70.00     104.10
angle        47   51   78      70.00     104.10
angle        50   51   52      70.00     103.80
angle        50   51   72      70.00     110.00
angle        51   51   72      70.00     109.00
angle        72   51   73      70.00     110.00
angle        72   51   74      70.00     110.00
angle        39   52   47      35.00     120.00
angle        39   52   51      35.00     120.00
angle        39   52   95      35.00     120.00
angle        47   52   51      70.00     113.90
angle        47   52   53      35.00     123.05
angle        51   52   53      35.00     123.05
angle        51   52   95      70.00     113.90
angle        53   52   95      35.00     123.05
angle         4   54    5     100.00     108.23
angle         4   54   13      45.00     109.50
angle         4   54   29     100.00     108.23
angle         4   54   38      45.00     109.50
angle         5   54    5      45.00     102.60
angle         5   54   29      45.00     102.60
angle         5   54   38      45.00     109.50
angle         5   54   42      45.00     108.23
angle        13   54   29      45.00     109.50
angle        13   54   42      45.00     109.50
angle        29   54   29      45.00     102.60
angle        29   54   38      45.00     109.50
angle        29   54   42     100.00     108.23
angle        42   54   42     140.00     119.90
angle        23   55   23      33.00     109.47
angle        23   56   23      33.00     109.47
angle        68   67   68     150.00     180.00
angle         5   69   13      75.00      96.40
angle         5   69   32      74.00     108.70
angle         5   69   38      75.00      96.40
angle         6   69   11      62.00      98.90
angle        13   69   13      62.00     102.00
angle        13   69   32      74.00     108.90
angle        13   69   33      62.00     102.00
angle        13   69   35     100.00     103.00
angle        13   69   38      62.00     102.00
angle        13   69   72      62.00     102.00
angle        32   69   32     104.00     119.00
angle        32   69   33      74.00     108.90
angle        32   69   35     120.00     107.00
angle        32   69   38      74.00     107.20
angle        35   69   38     100.00     103.00
angle         2   70   50      70.00     128.60
angle         2   70   74      70.00     125.00
angle        13   70   50      70.00     128.60
angle        13   70   74      70.00     125.00
angle        36   70   50      35.00     126.80
angle        36   70   74      35.00     126.80
angle        50   70   74      85.00     106.40
angle        12   71   47      70.00     132.80
angle        12   71   50      85.00     122.70
angle        38   71   47      70.00     132.80
angle        38   71   50      85.00     122.70
angle        47   71   50      70.00     104.40
angle        13   72   16      70.00     125.00
angle        13   72   47      70.00     125.00
angle        13   72   51      70.00     125.00
angle        16   72   33      70.00     120.20
angle        16   72   35      70.00     125.00
angle        16   72   39      35.00     125.00
angle        16   72   51      70.00     113.60
angle        16   72   51      70.00     115.00
angle        29   72   39      35.00     117.00
angle        29   72   51      70.00     115.00
angle        29   72   76      70.00     122.00
angle        33   72   51      70.00     126.10
angle        35   72   51      70.00     126.20
angle        38   72   47      70.00     125.00
angle        39   72   47      35.00     120.00
angle        39   72   51      35.00     120.00
angle        46   72   47      70.00     126.20
angle        46   72   77      70.00     127.70
angle        47   72   47      70.00     120.00
angle        47   72   51      70.00     120.00
angle        47   72   69      70.00     120.00
angle        47   72   77      70.00     106.20
angle        51   72   69      70.00     120.00
angle        51   72   76      70.00     130.00
angle        13   73   51      70.00     124.50
angle        13   73   74      70.00     130.70
angle        38   73   51      70.00     111.00
angle        39   73   51      35.00     120.00
angle        39   73   74      35.00     128.20
angle        51   73   74      70.00     111.00
angle         3   74   47      85.00     120.00
angle         3   74   77      85.00     120.00
angle        13   74   16      70.00     125.00
angle        13   74   29      70.00     121.60
angle        13   74   47      70.00     121.60
angle        13   74   51      70.00     118.90
angle        13   74   73      70.00     130.70
angle        13   74   74      70.00     120.00
angle        13   74   77      70.00     132.10
angle        16   74   35      70.00     125.00
angle        16   74   39      35.00     125.00
angle        16   74   73      70.00     111.00
angle        16   74   77      70.00     111.00
angle        29   74   39      35.00     113.40
angle        29   74   40      70.00     110.00
angle        29   74   73      70.00     108.00
angle        29   74   76      70.00     121.60
angle        29   74   77      70.00     110.60
angle        38   74   39      35.00     130.70
angle        38   74   47      70.00     121.60
angle        38   74   77      70.00     132.10
angle        39   74   40      35.00     130.70
angle        39   74   47      35.00     121.60
angle        39   74   70      35.00     120.00
angle        39   74   73      35.00     130.70
angle        39   74   77      35.00     132.10
angle        47   74   48      35.00     120.00
angle        47   74   70      70.00     108.70
angle        47   74   73      70.00     106.30
angle        47   74   74      70.00     120.00
angle        47   74   76      70.00     121.60
angle        47   74   77      70.00     107.70
angle        51   74   74      70.00     120.00
angle        51   74   77      70.00     111.90
angle        76   74   77      70.00     132.10
angle        13   75   47      70.00     121.60
angle        13   75   75      70.00     130.70
angle        39   75   47      35.00     120.00
angle        39   75   75      35.00     130.70
angle        47   75   75      70.00     106.30
angle        38   76   38      63.00     120.00
angle        38   76   46      70.00     124.00
angle        38   76   72      63.00     120.00
angle        38   76   73      63.00     120.00
angle        38   76   74      63.00     120.00
angle        38   76   76      63.00     120.00
angle        38   76   77      63.00     120.00
angle        38   76   78      63.00     120.00
angle        46   76   76      70.00     124.00
angle         2   77   74      70.00     125.00
angle         3   77   74      70.00     130.00
angle        13   77   50      70.00     128.60
angle        13   77   74      70.00     125.00
angle        36   77   50      35.00     126.80
angle        36   77   74      35.00     126.80
angle        39   77   50      35.00     120.00
angle        39   77   74      35.00     125.70
angle        39   77   77      35.00     127.50
angle        50   77   74      85.00     106.40
angle        50   77   77      70.00     107.30
angle        72   77   74      70.00     110.40
angle        74   77   74      70.00     103.80
angle        74   77   76      70.00     125.70
angle        74   77   77      70.00     107.30
angle        74   77   78      70.00     103.80
angle        76   77   77      70.00     127.50
angle        13   78   51      70.00     118.90
angle        19   78   51      70.00     118.90
angle        38   78   39      35.00     128.60
angle        39   78   51      35.00     118.90
angle        51   78   77      70.00     111.90
angle         4   79   80      80.00     134.00
angle         4   79   81      80.00     134.00
angle        80   79   81      70.00      91.00
angle        13   80   79      55.00     127.00
angle        13   80   81      50.00     126.00
angle        79   80   81      50.00      94.00
angle        13   81   36      35.00     114.30
angle        13   81   81      37.50     117.20
angle        16   81   36      37.50     108.00
angle        16   81   80      55.00     109.00
angle        16   81   81      55.00     128.00
angle        33   81   36      35.00     114.30
angle        33   81   81      37.50     117.20
angle        35   81   36      35.00     108.00
angle        35   81   79      70.00     117.00
angle        35   81   81      37.50     126.00
angle        36   81   36      35.00     114.30
angle        36   81   37      35.00     109.50
angle        36   81   79      37.50     110.00
angle        36   81   80      35.00     111.00
angle        36   81   81      37.50     117.20
angle        37   81   81      63.00     114.00
angle        79   81   81      63.00      85.00
angle        80   81   81      80.00      89.00
angle        81   81   81      30.00      79.20
angle        13   85   13     172.80     120.00
angle        13   85   36     144.00     120.00
angle        13   91   34      35.00     109.50
angle        13   91   38      50.00     120.50
angle        34   91   34      43.60     106.40
angle        34   91   38      50.00     112.50
angle        13   92   93      80.00     117.50
angle        38   92   93      80.00     117.50
angle        93   92   93      80.00     125.00
angle        23   93   23      10.00     109.50
angle        23   93   92      10.00     109.50
angle        13   94   13      45.00     109.50
angle         3   95   10      70.00     117.60
angle         3   95   13      70.00     117.60
angle         3   95   34      35.00     119.20
angle         3   95   37      70.00     121.60
angle         3   95   41      70.00     117.60
angle         6   95   50      70.00     125.80
angle         6   95   52      70.00     128.80
angle        10   95   50      70.00     125.80
angle        10   95   52      70.00     128.80
angle        13   95   37      70.00     121.20
angle        13   95   50      70.00     125.80
angle        13   95   52      70.00     128.80
angle        34   95   37      35.00     119.20
angle        34   95   50      30.00     125.80
angle        34   95   52      30.00     128.80
angle        37   95   41      70.00     121.20
angle        41   95   50      70.00     125.80
angle        41   95   52      70.00     128.80
angle        50   95   52      70.00     105.40
angle         4   96   35      20.00     109.50
angle        35   96   35      20.00     109.50
angle         3   97   13      50.00     121.90
angle        13   97   13      50.00     118.00
angle         1   98   13      35.00     110.50
angle        13   98   13      60.00     110.00
angle        13   98   29      60.00     100.00
angle        13   98   30      35.00     110.50
angle        13   98   34      35.00     110.50
angle        13   98   36      35.00     110.50
angle        13   98   55      35.00     110.50
angle        13   98   56      35.00     110.50
angle        13   98   98      50.00     112.00
angle        29   98   29      60.00     110.00
angle        34   98   34      35.00     109.50
angle        36   98   36      35.00     109.50
angle        13   99   40      70.00     124.00
angle        13   99   99      70.00     124.00
angle        36   99   38      35.00     123.30
angle        36   99   40      35.00     120.00
angle        36   99   99      35.00     120.00
angle        38   99   99      85.00     117.00
angle        40   99   99      70.00     124.00
angle         4  100   37     160.00     180.00
angle        37  100   37     160.00     180.00


      #####################################
      ##                                 ##
      ##  Improper Torsional Parameters  ##
      ##                                 ##
      #####################################


imptors       0    0    3    4           21.000  180.0  2
imptors       0    0    3   42           21.000  180.0  2
imptors       0    0   35    0            5.000  180.0  2
imptors       0    0   37    0           30.000  180.0  2
imptors       0    0   38    0            5.000  180.0  2


      ############################
      ##                        ##
      ##  Torsional Parameters  ##
      ##                        ##
      ############################


    ###################################################################
    ##                                                               ##
    ##  Alternative Torsional Parameter Values for Use with OPLS-AA  ##
    ##                                                               ##
    ##  For some torsions, OPLS-AA has multiple possible parameter   ##
    ##  values; the list below shows functional groups for which     ##
    ##  these alternate (commented) values should be preferred; the  ##
    ##  values are in the same order as in the full parameter list   ##
    ##                                                               ##
    ##    4    3    3   36      generic (default)                    ##
    ##    4    3    3   36      dicarbonyls                          ##
    ##   36    3    3   36      hydrocarbon (default)                ##
    ##   36    3    3   36      dicarbonyls                          ##
    ##   13    3    5    7      carboxylic acid (default)            ##
    ##   13    3    5    7      1,2-diacid monoanion                 ##
    ##    4    3   13   13      peptide (default)                    ##
    ##    4    3   13   13      propanamide                          ##
    ##    4    3   13   13      carboxylic acid                      ##
    ##    4    3   13   13      dicarboxylic acid                    ##
    ##    4    3   13   13      aldyhyde, ketone, acyl halide        ##
    ##    4    3   13   13      1,2-diacid monoanion                 ##
    ##    5    3   13   13      carboxylic acid (default)            ##
    ##    5    3   13   13      dicarboxylic acid                    ##
    ##   35    3   13   13      peptide psi' (default)               ##
    ##   35    3   13   13      propanamide                          ##
    ##   35    3   13   13      beta-3-peptide, last psi             ##
    ##    4    3   29   13      esters (default)                     ##
    ##    4    3   29   13      benzoic esters                       ##
    ##    7    5   13   13      alcohols (default)                   ##
    ##    7    5   13   13      trifluoroethanol                     ##
    ##    7    5   13   13      hexopyranoses                        ##
    ##    7    5   13   36      alcohols (default)                   ##
    ##    7    5   13   36      axial cyclohexanol                   ##
    ##    7    5   13   36      trifluoroethanol                     ##
    ##    0   13   13   13      alcohols, ethers (default)           ##
    ##    0   13   13   13      hexopyranoses                        ##
    ##    3   13   13    3      dicarboxylic acid (default)          ##
    ##    3   13   13    3      1,2-diacid monoanion                 ##
    ##    3   13   13   13      butanamide (default)                 ##
    ##    3   13   13   13      carboxylate ion                      ##
    ##    3   13   13   13      aldyhyde, ketone, acyl halide        ##
    ##    3   13   13   36      all carbonyls (default)              ##
    ##    3   13   13   36      dicarboxylic acid                    ##
    ##    3   13   13   36      aldehyde, ketone, acyl halide        ##
    ##    5   13   13    5      diols only (default)                 ##
    ##    5   13   13    5      triols only                          ##
    ##    5   13   13    5      hexopyranoses                        ##
    ##   13   13   13   13      hydrocarbon (default)                ##
    ##   13   13   13   13      perfluoroalkane                      ##
    ##   13   13   13   35      peptide chi-1 (default)              ##
    ##   13   13   13   35      N-propylformamide                    ##
    ##   36   13   13   69      generic (default)                    ##
    ##   36   13   13   69      sulfone                              ##
    ##   13   13   33   13      amine (default)                      ##
    ##   13   13   33   13      exocyclic amine                      ##
    ##   13   13   33   13      exocyclic 1,4-diamine                ##
    ##   13   13   33   34      amine (default)                      ##
    ##   13   13   33   34      azetidine, 4-ring                    ##
    ##   13   13   33   34      pyrrolidine, 5-ring                  ##
    ##   13   13   33   34      cyclic amine                         ##
    ##   13   13   33   34      cyclic 1,4-diamine                   ##
    ##   13   13   35    3      peptide phi' (default)               ##
    ##   13   13   35    3      N-ethylformamide                     ##
    ##   13   13   35    3      beta-3-peptide, first theta tors     ##
    ##   13   13   35   13      proline, CD-N-CA-CB (default)        ##
    ##   13   13   35   13      proline, CG-CD-N-CA                  ##
    ##   36   13   35    3      peptide phi'' (default)              ##
    ##   36   13   35    3      N-methylformamide                    ##
    ##   13   13   47    0      imidazole, indole, purine (default)  ##
    ##   13   13   47    0      nucleoside chi                       ##
    ##   13   13   47   52      nucleoside (default)                 ##
    ##   13   13   47   52      imidazole, indole, purine            ##
    ##   29   13   47    0      imidazole, indole, purine (default)  ##
    ##   29   13   47    0      nucleoside chi                       ##
    ##   29   13   95   52      nucleoside (default)                 ##
    ##   29   13   95   52      imidazole, indole, purine            ##
    ##   13   13   97   13      generic (default)                    ##
    ##   13   13   97   13      generic                              ##
    ##   17   15   38    0      aromatic thiol (default)             ##
    ##   17   15   38    0      aromatic thiol, N-C-S-H              ##
    ##   13   29   54   42      phosphonates (default)               ##
    ##   13   29   54   42      dimethyl phosphate                   ##
    ##   34   35   72   16      diaryl amine (default)               ##
    ##   34   35   72   16      aniline-like                         ##
    ##   34   35   72   29      diaryl amine (default)               ##
    ##   34   35   72   29      aniline-like                         ##
    ##   13   40   40   37      diene (default)                      ##
    ##   13   40   40   37      2-methyl-1,3-butadiene               ##
    ##    0   46   72    0      generic (default)                    ##
    ##    0   46   72    0      generic                              ##
    ##    0   47   72    0      generic (default)                    ##
    ##    0   47   72    0      generic                              ##
    ##    0   47   74    0      generic (default)                    ##
    ##    0   47   74    0      generic                              ##
    ##    0   47   74    0      generic                              ##
    ##    0   51   72    0      generic (default)                    ##
    ##    0   51   72    0      HA-CR-NB-?? or N?-CR-NB-??           ##
    ##    0   72   77    0      generic (default)                    ##
    ##    0   72   77    0      biphenyl-like, N-C-C-C               ##
    ##                                                               ##
    ###################################################################


torsion       0    2    2    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
torsion       0    2    2    6     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
torsion       1    2    2    2     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
torsion       1    2    2    6     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
torsion       2    2    2    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
torsion       2    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
torsion       2    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
torsion       2    2    2   13     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
torsion       2    2    2   55     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
torsion       6    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
torsion       6    2    2   55     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
torsion      10    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
torsion       2    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
torsion       6    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
torsion      10    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
torsion       0    2   10    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
torsion       2    2   10    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
torsion       2    2   13    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
torsion       6    2   29    2     -7.400 0.0 1   3.000 180.0 2   1.800 0.0 3
torsion       6    2   29    6     -8.400 0.0 1   3.000 180.0 2   1.800 0.0 3
torsion       4    3    3    4      1.600 0.0 1   3.200 180.0 2   0.000 0.0 3
torsion       4    3    3   13      0.000 0.0 1   0.500 180.0 2   0.000 0.0 3
torsion       4    3    3   35      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       4    3    3   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
#torsion      4    3    3   36      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
torsion      13    3    3   13      0.700 0.0 1  -1.500 180.0 2   0.000 0.0 3
torsion      13    3    3   35     -0.500 0.0 1   0.200 180.0 2   0.000 0.0 3
torsion      13    3    3   36      0.800 0.0 1  -0.760 180.0 2   0.000 0.0 3
torsion      35    3    3   36     -0.900 0.0 1   0.300 180.0 2   0.000 0.0 3
torsion      36    3    3   36      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
#torsion     36    3    3   36      0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       3    3    5    7      3.000 0.0 1   5.500 180.0 2   0.000 0.0 3
torsion       4    3    5    7      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
torsion      13    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
#torsion     13    3    5    7      3.200 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion      35    3    5    7     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
torsion      36    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
torsion      38    3    5    7      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
torsion       1    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       1    3   13   36      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
torsion       3    3   13   36      0.000 0.0 1   0.000 180.0 2   0.085 0.0 3
torsion       4    3   13    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       4    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
#torsion      4    3   13   13      0.000 0.0 1   1.166 180.0 2   0.000 0.0 3
#torsion      4    3   13   13      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
#torsion      4    3   13   13     -0.750 0.0 1  -0.550 180.0 2  -0.250 0.0 3
#torsion      4    3   13   13     -0.277 0.0 1   1.228 180.0 2  -0.694 0.0 3
#torsion      4    3   13   13     -1.000 0.0 1  -1.900 180.0 2  -0.900 0.0 3
torsion       4    3   13   30     -0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       4    3   13   33      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
torsion       4    3   13   35      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       4    3   13   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       4    3   13   38      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
torsion       5    3   13   13      0.000 0.0 1   1.412 180.0 2   0.000 0.0 3
#torsion      5    3   13   13      1.000 0.0 1   0.546 180.0 2   0.450 0.0 3
torsion       5    3   13   33      5.260 0.0 1   0.820 180.0 2   0.000 0.0 3
torsion       5    3   13   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13    3   13   13      1.454 0.0 1  -0.144 180.0 2  -0.775 0.0 3
torsion      13    3   13   36      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
torsion      29    3   13   13      0.000 0.0 1   0.000 180.0 2  -0.553 0.0 3
torsion      29    3   13   36      0.000 0.0 1   0.000 180.0 2   0.132 0.0 3
torsion      30    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      30    3   13   36      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
torsion      35    3   13   13      1.173 0.0 1   0.189 180.0 2  -1.200 0.0 3
#torsion     35    3   13   13      3.250 0.0 1  -0.402 180.0 2  -0.136 0.0 3
#torsion     35    3   13   13      3.260 0.0 1   0.440 180.0 2   0.600 0.0 3
torsion      35    3   13   30      0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      35    3   13   35      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
torsion      35    3   13   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36    3   13   36      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
torsion      38    3   13   36      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
torsion      42    3   13   13      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
torsion      42    3   13   33      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
torsion      42    3   13   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      55    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      55    3   13   36      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
torsion      97    3   13   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       4    3   29   13      0.000 0.0 1   5.124 180.0 2   0.000 0.0 3
#torsion      4    3   29   13      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
torsion       4    3   29   38      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
torsion      13    3   29   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
torsion      13    3   29   38      1.500 0.0 1   5.000 180.0 2   0.000 0.0 3
torsion      35    3   29   13     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
torsion      36    3   29   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
torsion      38    3   29   13      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
torsion       3    3   35   13      0.400 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion       3    3   35   34      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion       4    3   35    5      0.000 0.0 1   6.603 180.0 2   0.000 0.0 3
torsion       4    3   35   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion       4    3   35   34      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion       4    3   35   37      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion       4    3   35   38      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion       4    3   35   81      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion       5    3   35   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion       5    3   35   34      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion      13    3   35    5      4.542 0.0 1   6.603 180.0 2   1.045 0.0 3
torsion      13    3   35   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      13    3   35   34      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion      13    3   35   38      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      29    3   35   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      29    3   35   34      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion      35    3   35    3      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      35    3   35   13      4.600 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      35    3   35   34      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion      36    3   35   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      36    3   35   34      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion      37    3   35   34      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion      38    3   35   34      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion      38    3   35   38      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      38    3   35   74      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      38    3   35   77      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      74    3   35   38      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      74    3   35   74      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      74    3   35   77      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      77    3   35   34      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion      77    3   35   38      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      77    3   35   74      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      77    3   35   77      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion       0    3   37   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
torsion       4    3   37   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       4    3   37   37      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
torsion       5    3   37   37      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
torsion      35    3   37   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      35    3   37   37      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      97    3   37   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      97    3   37   37      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       4    3   38   38      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion       5    3   38   38      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      13    3   38   38      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
torsion      29    3   38   38      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      35    3   38   38      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
torsion      36    3   38   38      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
torsion       0    3   40   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
torsion       4    3   40   37      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
torsion       5    3   40   37      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
torsion      13    3   40   37      0.800 0.0 1  -3.000 180.0 2   0.000 0.0 3
torsion      13    3   46    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13    3   46   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      36    3   46    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      36    3   46   34      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion       0    3   50    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
torsion       4    3   50    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
torsion       4    3   72    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       4    3   72   47      2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
torsion       4    3   72   51      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
torsion      72    3   72   47     -2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
torsion      72    3   72   51      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
torsion       4    3   74   29     -0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
torsion       4    3   74   77      0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
torsion      74    3   74   29      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
torsion      74    3   74   77      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
torsion      38    3   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       0    3   77    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       4    3   77   74      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion       4    3   77   77      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      35    3   77   74      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
torsion      35    3   77   77      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
torsion       4    3   97   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion      13    3   97   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion       4    3   99   99      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
torsion       5    3   99   99      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
torsion       0    4   96    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       7    5   10    2      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
torsion       7    5   10    6      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
torsion       7    5   13    2      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
torsion       7    5   13    6      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
torsion       7    5   13   13     -0.356 0.0 1  -0.174 180.0 2   0.492 0.0 3
#torsion      7    5   13   13      4.478 0.0 1  -2.175 180.0 2   0.000 0.0 3
#torsion      7    5   13   13      2.674 0.0 1  -2.883 180.0 2   1.026 0.0 3
torsion       7    5   13   36      0.000 0.0 1   0.000 180.0 2   0.352 0.0 3
#torsion      7    5   13   36     -2.589 0.0 1  -1.123 180.0 2   0.270 0.0 3
#torsion      7    5   13   36      0.000 0.0 1   0.000 180.0 2   0.476 0.0 3
torsion       7    5   13   37     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       7    5   13   38     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       7    5   13   40     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       7    5   33   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion       7    5   33   34      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion       7    5   35    3      5.519 0.0 1  -6.700 180.0 2   0.581 0.0 3
torsion       7    5   35   34      2.722 0.0 1  -5.154 180.0 2   0.000 0.0 3
torsion       7    5   37   37      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
torsion       7    5   38   38      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
torsion       7    5   41   29     -1.257 0.0 1  -1.806 180.0 2   0.003 0.0 3
torsion       7    5   46    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
torsion       7    5   54    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       7    5   54    5      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       7    5   69   13     -0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       7    5   69   32      0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       7    5   69   38      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   13   13    3     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
torsion       0   13   13   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
#torsion      0   13   13   13     -1.336 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   13   13   35      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
torsion       1   13   13    1     -2.500 0.0 1   0.000 180.0 2   0.250 0.0 3
torsion       1   13   13    5      0.000 0.0 1   0.000 180.0 2   0.540 0.0 3
torsion       1   13   13   13      0.300 0.0 1  -0.400 180.0 2   0.400 0.0 3
torsion       1   13   13   36      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
torsion       3   13   13    3     -0.550 0.0 1   0.000 180.0 2   1.000 0.0 3
#torsion      3   13   13    3      0.800 0.0 1   0.000 180.0 2   0.900 0.0 3
torsion       3   13   13    5     -6.180 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       3   13   13   13     -2.060 0.0 1  -0.313 180.0 2   0.315 0.0 3
#torsion      3   13   13   13     -3.185 0.0 1  -0.825 180.0 2   0.493 0.0 3
#torsion      3   13   13   13     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
torsion       3   13   13   15     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
torsion       3   13   13   16     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
torsion       3   13   13   35     -9.000 0.0 1   2.000 180.0 2   0.800 0.0 3
torsion       3   13   13   36      0.000 0.0 1   0.000 180.0 2  -0.100 0.0 3
#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2   0.074 0.0 3
#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2  -0.076 0.0 3
torsion       3   13   13   38     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
torsion       3   13   13   70     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
torsion       5   13   13    5      9.508 0.0 1   0.000 180.0 2   0.000 0.0 3
#torsion      5   13   13    5     12.234 0.0 1   0.000 180.0 2   0.000 0.0 3
#torsion      5   13   13    5      9.066 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       5   13   13   13     -1.552 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       5   13   13   29      4.319 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       5   13   13   33      8.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       5   13   13   35      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
torsion       5   13   13   36      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
torsion      13   13   13   13      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
#torsion   13   13   13   13  6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4
torsion      13   13   13   15      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
torsion      13   13   13   16      2.619 0.0 1  -0.620 180.0 2   0.258 0.0 3
torsion      13   13   13   19      0.000 0.0 1  -0.650 180.0 2   0.000 0.0 3
torsion      13   13   13   30      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
torsion      13   13   13   33      2.392 0.0 1  -0.674 180.0 2   0.550 0.0 3
torsion      13   13   13   35      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
#torsion     13   13   13   35      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
torsion      13   13   13   36      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
#the parameter was added because it did not exist.   
torsion      13   13   13   37      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
torsion      13   13   13   41      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
torsion      13   13   13   43      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
torsion      13   13   13   55      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
torsion      13   13   13   56      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
torsion      13   13   13   69      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
torsion      13   13   13   97      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
torsion      13   13   13   98      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      15   13   13   36      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
torsion      16   13   13   36      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
torsion      19   13   13   36      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
torsion      29   13   13   29     -0.550 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      29   13   13   36      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
torsion      30   13   13   30     -0.250 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      30   13   13   33      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      30   13   13   36      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
torsion      33   13   13   33     11.035 0.0 1  -0.968 180.0 2   0.270 0.0 3
torsion      33   13   13   36     -1.013 0.0 1  -0.709 180.0 2   0.473 0.0 3
torsion      33   13   13   38     -0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      35   13   13   36      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
torsion      35   13   13   38      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
torsion      35   13   13   70      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
torsion      36   13   13   36      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      36   13   13   37      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
torsion      36   13   13   38      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
torsion      36   13   13   41      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      36   13   13   43      0.000 0.0 1   0.000 180.0 2   0.384 0.0 3
torsion      36   13   13   45      0.000 0.0 1   0.000 180.0 2  -0.582 0.0 3
torsion      36   13   13   49      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
torsion      36   13   13   52      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
torsion      36   13   13   55      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
torsion      36   13   13   56      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
torsion      36   13   13   69      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
#torsion     36   13   13   69      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
torsion      36   13   13   70      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
torsion      36   13   13   72      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
torsion      36   13   13   73      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
torsion      36   13   13   74      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
torsion      36   13   13   77      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
torsion      36   13   13   78      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
torsion      36   13   13   92      0.000 0.0 1   0.000 180.0 2  -0.225 0.0 3
torsion      36   13   13   94      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      36   13   13   97      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
torsion      36   13   13   98      0.000 0.0 1   0.000 180.0 2   0.450 0.0 3
torsion      36   13   13   99      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
torsion      38   13   13   43      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      98   13   13   98      5.200 0.0 1  -0.500 180.0 2   0.000 0.0 3
torsion      13   13   15   17     -0.759 0.0 1  -0.282 180.0 2   0.680 0.0 3
torsion      36   13   15   17      0.000 0.0 1   0.000 180.0 2   0.480 0.0 3
torsion      13   13   16   13      0.925 0.0 1  -0.576 180.0 2   0.677 0.0 3
torsion      13   13   16   16      1.941 0.0 1  -0.836 180.0 2   0.935 0.0 3
torsion      36   13   16   13      0.000 0.0 1   0.000 180.0 2   0.647 0.0 3
torsion      36   13   16   16      0.000 0.0 1   0.000 180.0 2   0.558 0.0 3
torsion      36   13   16   38      0.000 0.0 1   0.000 180.0 2   0.647 0.0 3
torsion       0   13   18   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   18   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   13   19   18      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   13   29   13     -0.521 0.0 1  -2.018 180.0 2   1.996 0.0 3
torsion      46   13   29   13     -0.500 0.0 1  -1.500 180.0 2   1.000 0.0 3
torsion      47   13   29   13     -0.500 0.0 1  -1.500 180.0 2   1.000 0.0 3
torsion      13   13   29    3     -1.220 0.0 1  -0.126 180.0 2   0.422 0.0 3
torsion      13   13   29   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
torsion      13   13   29   54     -1.420 0.0 1  -0.620 180.0 2   0.100 0.0 3
torsion      36   13   29    0      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
torsion      36   13   29    3      0.000 0.0 1   0.000 180.0 2   0.198 0.0 3
torsion      36   13   29   37      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
torsion      36   13   29   38      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
torsion      36   13   29   41      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
torsion      36   13   29   54      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      13   13   33   13      0.416 0.0 1  -0.128 180.0 2   0.695 0.0 3
#torsion     13   13   33   13      1.536 0.0 1  -0.128 180.0 2   0.695 0.0 3
#torsion     13   13   33   13      1.464 0.0 1  -0.128 180.0 2   0.695 0.0 3
torsion      13   13   33   34     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
#torsion     13   13   33   34      0.000 0.0 1   4.000 180.0 2   0.000 0.0 3
#torsion     13   13   33   34      0.200 0.0 1  -0.417 180.0 2   0.418 0.0 3
#torsion     13   13   33   34      0.819 0.0 1  -0.417 180.0 2   0.418 0.0 3
#torsion     13   13   33   34      1.522 0.0 1  -0.417 180.0 2   0.418 0.0 3
torsion      36   13   33   13      0.000 0.0 1   0.000 180.0 2   0.560 0.0 3
torsion      36   13   33   34      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
torsion      36   13   33   38      0.000 0.0 1   0.000 180.0 2   0.560 0.0 3
torsion       0   13   35   34      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       3   13   35    3     -2.365 0.0 1   0.912 180.0 2  -0.850 0.0 3
torsion       3   13   35   13     -1.737 0.0 1   1.251 180.0 2  -3.501 0.0 3
torsion       3   13   35   34      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   35    3      0.000 0.0 1   0.462 180.0 2   0.000 0.0 3
#torsion     13   13   35    3     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
#torsion     13   13   35    3      1.130 0.0 1  -1.420 180.0 2   0.440 0.0 3
torsion      13   13   35   13      4.753 0.0 1  -0.734 180.0 2   0.000 0.0 3
#torsion     13   13   35   13      2.859 0.0 1   2.058 180.0 2 -11.266 0.0 3
torsion      13   13   35   34      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   35   49      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   35   69      2.929 0.0 1  -2.533 180.0 2   0.497 0.0 3
torsion      13   13   35   81      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      36   13   35    3      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
#torsion     36   13   35    3      0.000 0.0 1   0.000 180.0 2  -0.139 0.0 3
torsion      36   13   35   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   35   34      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   35   38      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   35   69      1.362 0.0 1  -1.457 180.0 2   0.149 0.0 3
torsion      38   13   35   49      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   13   37   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
torsion       0   13   37   36      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
torsion       0   13   37   37      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   13   37   40      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       1   13   37   37      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   37   13      2.817 0.0 1  -0.169 180.0 2   0.543 0.0 3
torsion      13   13   37   37      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
torsion      13   13   37   40      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
torsion      36   13   37   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      36   13   37   36      0.000 0.0 1   0.000 180.0 2   0.318 0.0 3
torsion      36   13   37   37      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      36   13   37   40      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      36   13   37  100      0.000 0.0 1   0.000 180.0 2  -0.250 0.0 3
torsion      37   13   37   13      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
torsion      37   13   37   36      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
torsion       0   13   38   38      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       1   13   38   38      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
torsion      13   13   38   38      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   38   46     -0.500 0.0 1   0.500 180.0 2  -0.500 0.0 3
torsion      30   13   38   38      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
torsion      36   13   38   38      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      54   13   38   38      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      55   13   38   38      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
torsion       0   13   40   37      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   40   40      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
torsion      36   13   40   37      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      36   13   40   40      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      36   13   40   99      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      13   13   41    0      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
torsion      13   13   41   36      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      36   13   41   29      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
torsion      13   13   43   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
torsion      13   13   43   34      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
torsion      36   13   43   13      0.000 0.0 1   0.000 180.0 2   0.302 0.0 3
torsion      36   13   43   34      0.000 0.0 1   0.000 180.0 2   0.261 0.0 3
torsion      36   13   43   38      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
torsion      36   13   43   44      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      13   13   45   34     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
torsion      13   13   45   38      1.829 0.0 1   0.243 180.0 2  -0.498 0.0 3
torsion      13   13   45   44     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
torsion      36   13   45   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   45   34      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   45   38      0.000 0.0 1   0.000 180.0 2   0.177 0.0 3
torsion      13   13   46   18      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   13   47    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   47    0      1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
#torsion     13   13   47    0      0.000 0.0 1  -0.576 180.0 2   0.000 0.0 3
torsion      13   13   47   52      2.756 0.0 1  -0.872 180.0 2  -3.680 0.0 3
#torsion     13   13   47   52     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
torsion      13   13   47   72     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
torsion      29   13   47    0      1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
#torsion     29   13   47    0      0.000 0.0 1  -1.876 180.0 2   0.000 0.0 3
torsion      29   13   47   52     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
torsion      29   13   47   72     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
torsion      13   13   49    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   49   46      0.000 0.0 1   0.500 180.0 2  -0.500 0.0 3
torsion      36   13   49    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   52    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   52    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   54   29      0.000 0.0 1   0.000 180.0 2   0.250 0.0 3
torsion      36   13   54   42      0.000 0.0 1   0.000 180.0 2   0.250 0.0 3
torsion      38   13   54   29      2.250 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      38   13   54   42      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   13   69   32      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   13   69   35      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   69   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   69   32      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   69    5      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
torsion      36   13   69   13      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
torsion      36   13   69   32      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
torsion      36   13   69   38      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
torsion      13   13   70    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   70   50      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   70   74     -0.714 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   70    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   70   50      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   70   74      0.000 0.0 1   0.000 180.0 2  -0.480 0.0 3
torsion      13   13   72    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   72    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   73    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   73    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       1   13   74    0      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
torsion      13   13   74    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   74   47      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
torsion      30   13   74    0      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
torsion      36   13   74    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       1   13   77    0      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
torsion      13   13   77    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      30   13   77    0      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
torsion      36   13   77    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   78    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   78    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   13   80    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   80    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   81   81      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      13   13   85   13      0.000 0.0 1  -1.000 180.0 2   0.000 0.0 3
torsion      13   13   85   36      0.000 0.0 1  -1.000 180.0 2   0.000 0.0 3
torsion      13   13   92   93      0.000 0.0 1   0.400 180.0 2   0.000 0.0 3
torsion      36   13   92   93      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   94   13      1.000 0.0 1  -0.500 180.0 2   0.500 0.0 3
torsion      36   13   94   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion       0   13   95    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   95    0      1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
torsion      13   13   95   52     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
torsion      13   13   95   72     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
torsion      29   13   95    0      1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
torsion      29   13   95   52      3.132 0.0 1  -1.491 180.0 2   2.744 0.0 3
#torsion     29   13   95   52     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
torsion      29   13   95   72     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
torsion       3   13   97   13     -1.737 0.0 1   1.251 180.0 2  -3.501 0.0 3
torsion      13   13   97    3     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
torsion      13   13   97   13      4.753 0.0 1  -0.734 180.0 2   0.000 0.0 3
#torsion     13   13   97   13      2.859 0.0 1   2.058 180.0 2 -11.266 0.0 3
torsion      36   13   97    3      0.000 0.0 1   0.000 180.0 2  -0.139 0.0 3
torsion      36   13   97   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   97   38      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   98   13      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   98   34      0.000 0.0 1   0.000 180.0 2   0.260 0.0 3
torsion      36   13   98   13      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
torsion      36   13   98   29      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   13   98   34      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
torsion      13   13   99   99      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
torsion      36   13   99   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      36   13   99   36      0.000 0.0 1   0.000 180.0 2   0.318 0.0 3
torsion      36   13   99   99      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      17   15   38    0      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
#torsion     17   15   38    0     -3.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      17   15   38   38      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
torsion      13   16   16   13      0.000 0.0 1  -7.414 180.0 2   1.705 0.0 3
torsion      13   16   38   38      0.000 0.0 1   0.600 180.0 2   0.000 0.0 3
torsion      13   16   38   46      1.600 0.0 1   5.100 180.0 2   0.000 0.0 3
torsion      13   16   49   46      0.000 0.0 1   4.800 180.0 2   0.000 0.0 3
torsion      74   16   72    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      74   16   72   51      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      72   16   74   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      72   16   74   73      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      72   16   74   78      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   16   81    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      19   18   38    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      19   18   38   38      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      18   18   46   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      18   18   46   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   19   19    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   19   19   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   19   19   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   19   19   37      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   19   19   99      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   19   19   37      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   19   19   99      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      19   19   37   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      19   19   37   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      19   19   37   37      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   29   33   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      13   29   33   34      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      13   29   37   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
torsion      13   29   37   36      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
torsion      13   29   37   37     -3.500 0.0 1   3.000 180.0 2   0.000 0.0 3
torsion      13   29   37   40     -3.500 0.0 1   3.000 180.0 2   0.000 0.0 3
torsion       3   29   38   38      0.000 0.0 1   2.500 180.0 2   0.000 0.0 3
torsion      13   29   38   38      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
torsion      13   29   38   46      0.400 0.0 1   5.500 180.0 2   0.000 0.0 3
torsion      54   29   38   38      0.000 0.0 1   2.990 180.0 2   0.000 0.0 3
torsion      13   29   41    5     -0.375 0.0 1  -1.358 180.0 2   0.004 0.0 3
torsion      13   29   41   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
torsion      13   29   41   29     -0.375 0.0 1  -1.358 180.0 2   0.004 0.0 3
torsion      13   29   41   36      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
torsion      13   29   46    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
torsion      13   29   49   46      0.000 0.0 1   5.200 180.0 2   0.000 0.0 3
torsion       0   29   54   42      0.000 0.0 1   0.000 180.0 2   0.562 0.0 3
torsion      13   29   54   13      3.500 0.0 1  -3.300 180.0 2   1.500 0.0 3
torsion      13   29   54   42      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
#torsion     13   29   54   42      0.900 0.0 1  -2.930 180.0 2   2.640 0.0 3
torsion      38   29   54    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      74   29   72   51      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      72   29   74   78      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      74   29   74   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      74   29   74   77      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      98   29   98   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      98   29   98   29      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   33   33   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      13   33   33   34      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      34   33   33   34      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      13   33   38   38     -7.582 0.0 1   3.431 180.0 2   3.198 0.0 3
torsion      34   33   38   38      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
torsion      49   33   38   38      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      72   33   38   38      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      74   33   38   38      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      34   33   72   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      34   33   72   51      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      38   33   72   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      38   33   72   51      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion       0   35   38   38      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion       3   35   38   38      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      13   35   38   38      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      34   35   38   38      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      49   35   38   38      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      72   35   38   38      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      74   35   38   38      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion       0   35   49    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   35   49   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      34   35   49    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   35   50    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   35   69   32      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   35   69   38      2.074 0.0 1  -2.966 180.0 2   2.473 0.0 3
torsion      34   35   69   38      1.671 0.0 1  -4.901 180.0 2   0.669 0.0 3
torsion      13   35   72   51      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      34   35   72   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
#torsion     34   35   72   16      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
torsion      34   35   72   29      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
#torsion     34   35   72   29      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
torsion      34   35   72   51      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      38   35   72   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      38   35   72   29      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      38   35   72   51      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion       0   35   74    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       3   35   74   74      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
torsion      34   35   74   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      34   35   74   29      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      38   35   74   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      38   35   74   29      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion       3   35   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       3   35   76   46      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       3   35   76   76      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      37   35   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      37   35   76   46      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       0   35   77    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       0   35   78    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       3   35   81   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       3   35   81   79     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
torsion       3   35   81   81     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
torsion      34   35   81   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      34   35   81   79      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      34   35   81   81      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   35   96    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      37   36   37   13      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
torsion      37   36   37   36      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
torsion       0   37   37    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion       0   37   37   19      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion       3   37   37   35      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion       3   37   37   36      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion       5   37   37   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion       5   37   37   36      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13   37   37   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13   37   37   19      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13   37   37   29      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13   37   37   36      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      19   37   37   36      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      29   37   37   36      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      30   37   37   30     -1.600 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      30   37   37   36      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      36   37   37   36      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      36   37   37   38      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13   37   38   38      0.205 0.0 1  -0.531 180.0 2   0.000 0.0 3
torsion      36   37   38   38      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      36   37   38   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      37   37   38   38      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
torsion      13   37   40   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13   37   40   36      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13   37   40   38      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13   37   40   40      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13   37   40   99      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      35   37   40    3      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      36   37   40   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      36   37   40   36      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      36   37   40   38      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      36   37   40   40      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      36   37   40   99      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion       0   37   74    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       0   37   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       3   37   76   76      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   37   76    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   37   76   35      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   37   77    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       0   37   78    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      13   37  100   37      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   37  100   37      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   38   38    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   38   38   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   38   38   38      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   38   38   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       1   38   38   38      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       1   38   38   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      13   38   38   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      13   38   38   38      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      13   38   38   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      13   38   38   40      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      30   38   38   38      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      30   38   38   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      33   38   38   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      37   38   38   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   38   38   38      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   38   38   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   38   38   40      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   38   38   45   0.0 0. 1  1.62 180. 2  0.0 0. 3  -0.44 180. 4
torsion      38   38   38   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   38   38   55      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   38   38   56      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   38   38   76      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   38   38   99      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   38   38   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   38   38   40      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   38   38   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   38   38   55      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   38   38   56      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   38   38   76      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   38   38   99      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      46   38   38   76      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   38   40   36      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      38   38   40   37      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
torsion      46   38   40   36      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      46   38   40   37      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
torsion      38   38   43   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      38   38   43   44      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   38   45   34      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
torsion      38   38   45   34      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
torsion      45   38   45   13      0.000 0.0 1   7.936 180.0 2   0.000 0.0 3
torsion      45   38   45   34      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
torsion      50   38   45   34      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
torsion       0   38   46    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   38   46   38      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   38   46   38      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   38   50    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
torsion       0   38   69   32      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      38   38   69   13      0.000 0.0 1  -0.900 180.0 2   0.000 0.0 3
torsion      38   38   69   35      1.656 0.0 1  -0.768 180.0 2  -0.117 0.0 3
torsion      38   38   76   38      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   38   76   46      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   38   76   76      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   38   76   38      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   38   76   46      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   38   76   76      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      46   38   76   38      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      46   38   76   76      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   38   78   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      46   38   91   13      0.000 0.0 1   3.651 180.0 2   0.000 0.0 3
torsion      38   38   92   93      0.000 0.0 1   1.150 180.0 2   0.000 0.0 3
torsion      38   38   99   13      0.205 0.0 1  -0.531 180.0 2   0.000 0.0 3
torsion      38   38   99   36      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      38   38   99   99      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
torsion       0   40   40   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       3   40   40    3      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      13   40   40   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      13   40   40   36      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      13   40   40   37      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
#torsion     13   40   40   37      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
torsion      36   40   40   36      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      36   40   40   37      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      37   40   40   37      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
torsion      13   40   99   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      13   40   99   99      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      36   40   99   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      36   40   99   36      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
torsion      36   40   99   99      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      37   40   99   13      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      37   40   99   36      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
torsion      37   40   99   99      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
torsion      13   43   72   51      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      38   43   72   51      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
torsion      34   45   49    0      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
torsion      13   46   46   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      13   46   46   38      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   46   46   38      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   46   49    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   46   49   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   46   50    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   46   52    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
torsion       0   46   72    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
#torsion      0   46   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
torsion      38   46   76   38      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   46   76   76      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   47   50    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      34   47   50    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
torsion       0   47   51    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
torsion       0   47   52    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
torsion       0   47   71    0      0.000 0.0 1   3.050 180.0 2   0.000 0.0 3
torsion       0   47   72    0      0.000 0.0 1   4.650 180.0 2   0.000 0.0 3
#torsion      0   47   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
torsion       0   47   72   39      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
torsion      34   47   72    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
torsion       0   47   74    0      0.000 0.0 1   2.800 180.0 2   0.000 0.0 3
#torsion      0   47   74    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
#torsion      0   47   74    0      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
torsion      34   47   74    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
torsion      51   47   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      74   47   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       0   50   50    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   50   51    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   50   70    0      0.000 0.0 1   3.350 180.0 2   0.000 0.0 3
torsion       0   50   71    0      0.000 0.0 1   6.000 180.0 2   0.000 0.0 3
torsion       0   50   77    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   50   77   74      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      50   50   77   74      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   51   51    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
torsion       0   51   52    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
torsion       0   51   72    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
#torsion      0   51   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
torsion       0   51   72   39      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
torsion      73   51   72   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      78   51   72   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      78   51   72   29      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   51   73    0      0.000 0.0 1   4.800 180.0 2   0.000 0.0 3
torsion      72   51   73   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      72   51   73   74      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   51   74    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
torsion       0   51   78    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      72   51   78   74      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   70   74    0      0.000 0.0 1  13.050 180.0 2   0.000 0.0 3
torsion       0   72   74    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      16   72   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      29   72   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      47   72   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      51   72   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       0   72   77    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
#torsion      0   72   77    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       0   73   74    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
torsion       0   73   74   39      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
torsion      39   73   74    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
torsion      39   73   74   16      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
torsion      39   73   74   39      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
torsion      51   73   74   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      51   73   74   29      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      51   73   74   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   73   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      51   73   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      51   73   77    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      74   73   77    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       0   74   74    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
torsion       0   74   74   39      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
torsion      16   74   74   39      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
torsion      39   74   74   39      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
torsion       0   74   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      16   74   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      29   74   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      47   74   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       0   74   77    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   74   77   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   74   77   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   74   78   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      16   74   78   39      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
torsion      16   74   78   51      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      29   74   78   51      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   74   78    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      39   74   78   51      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion      38   76   76   38      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      38   76   76   46      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      38   76   77    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      38   76   78    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      38   76   78   51      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      46   76   78    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       0   77   77   29      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       0   77   77   47      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion       0   77   77   77      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
torsion      39   77   77   39      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       4   79   80   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion       4   79   80   34      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion       4   79   80   38      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion       4   79   80   81      0.000 0.0 1  20.000 180.0 2   0.000 0.0 3
torsion      81   79   80   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      81   79   80   34      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
torsion      81   79   80   38      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion      81   79   80   81      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
torsion       0   79   81    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       4   79   81   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       4   79   81   81      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      80   79   81   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      80   79   81   81      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   80   81    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   80   81   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   80   81   81      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   81   81    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   81   81   35      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   81   81   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   81   81   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   81   81   36      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      36   81   81   81      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      81   81   81   81      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       0   99   99    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13   99   99   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13   99   99   36      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13   99   99   38      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13   99   99   40      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      13   99   99   99      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      36   99   99   36      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      36   99   99   38      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      36   99   99   40      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      36   99   99   99      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      38   99   99   38      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      38   99   99   40      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      38   99   99   99      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      40   99   99   40      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      40   99   99   99      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
torsion      99   99   99   99      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3


    ################################################################
    ##                                                            ##
    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
    ##                                                            ##
    ##  The torsions listed below were added to official OPLS-AA  ##
    ##  to complete the set needed for proteins; the values were  ##
    ##  obtained by analogy from the closest OPLS-AA torsions;    ##
    ##  most of the added values are for HIP or N-terminal AAs    ##
    ##                                                            ##
    ################################################################


torsion      35    3   13   43      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
torsion      42    3   13   35      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
torsion       3   13   13   43      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       3   13   13   73     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
torsion       3   13   13   74     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
torsion       3   13   13   75     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
torsion       5   13   13   43      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
torsion      15   13   13   43      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
torsion      16   13   13   43      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
torsion      13   13   13   45      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
torsion      35   13   13   73      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
torsion      43   13   13   73      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      35   13   13   74      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
torsion      43   13   13   74      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      35   13   13   75      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
torsion      36   13   13   75      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
torsion      43   13   13   75      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion       3   13   43   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
torsion       3   13   43   44      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
torsion      13   13   43   44      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
torsion      36   13   45   44      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   75    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      13   13   75   47      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
torsion      36   13   75    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
torsion      45   38   45   44      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
torsion       0   38   71    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
torsion       0   47   75    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
torsion       0   75   75    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3


      ########################################
      ##                                    ##
      ##  Atomic Partial Charge Parameters  ##
      ##                                    ##
      ########################################


charge        1              -0.2200
charge        2               0.2200
charge        3               0.5500
charge        4              -0.5000
charge        5              -0.5800
charge        6               0.0800
charge        7               0.4500
charge        8               0.0000
charge        9               0.0000
charge       10               0.0000
charge       11               0.0000
charge       12               0.0000
charge       13               0.0000
charge       14               0.0000
charge       15               0.0000
charge       16               0.0000
charge       17               0.0000
charge       18               0.0000
charge       19               0.0000
charge       20              -0.7000
charge       21               0.4350
charge       22               0.2650
charge       23               0.2650
charge       24              -0.4700
charge       25              -0.4500
charge       26              -0.4700
charge       27              -0.3000
charge       28               0.2350
charge       29               0.2700
charge       30               0.1800
charge       31               0.1800
charge       32               0.2350
charge       33               0.2350
charge       34               0.3000
charge       35               0.3000
charge       36              -0.4300
charge       37               0.2800
charge       38               0.1500
charge       39               0.0000
charge       40               0.2410
charge       41              -0.2410
charge       42               0.0000
charge       43               0.0000
charge       44               0.0000
charge       45               0.0000
charge       46               0.0000
charge       47               0.0000
charge       48               0.2650
charge       49               0.2650
charge       50              -0.5000
charge       51               0.2500
charge       52               0.2500
charge       53              -0.8340
charge       54               0.4170
charge       55               0.0000
charge       56               0.5200
charge       57              -1.0400
charge       58              -0.8220
charge       59               0.4110
charge       60               0.5000
charge       61              -0.2500
charge       62               0.4200
charge       63              -0.1400
charge       64               0.2480
charge       65              -0.0620
charge       66               0.1390
charge       67              -0.4590
charge       68               0.1600
charge       69              -1.0200
charge       70               0.3400
charge       71              -0.5000
charge       72              -0.5700
charge       73               0.5000
charge       74               0.2850
charge       75              -0.8200
charge       76               0.4100
charge       77              -0.1800
charge       78              -0.1200
charge       79              -0.0600
charge       80              -0.2400
charge       81               0.0000
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charge      885               2.0000
charge      886               2.0000
charge      887               2.0000
charge      888              -0.0500
charge      889               0.0500
charge      890               0.1500
charge      891               0.2500
charge      892               0.1000
charge      893               0.1150
charge      894               0.1350
charge      895               0.0150
charge      896               0.1550
charge      897               0.0000
charge      898              -0.1150
charge      899               0.1500
charge      900              -0.2500
charge      901              -0.1000
charge      902               0.0500
charge      903              -0.1000
charge      904               0.2000
charge      905              -0.2500
charge      906               0.0880


      ########################################
      ##                                    ##
      ##  Biopolymer Atom Type Conversions  ##
      ##                                    ##
      ########################################


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