############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield SMOOTH-AA vdwindex TYPE vdwtype GAUSSIAN gausstype LJ-2 radiusrule GEOMETRIC radiustype SIGMA radiussize DIAMETER epsilonrule GEOMETRIC torsionunit 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. R. V. Pappu, R. K. Hart and J. W. Ponder, "Analysis and Application of Potential Energy Smoothing and Search Methods for Global Optimization", J. Phys, Chem. B, 102, 9725-9742 (1998) [Modifications for smoothing] ############################# ## ## ## 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 2 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 2 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 3 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 4 O "Carboxylic Acid C=O" 8 15.999 1 atom 208 5 OH "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 C# "Triene R2-C= (mid C=C)" 6 12.011 3 atom 898 99 C# "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 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 vdw 29 0.3000 0.0100 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 0.3000 0.0100 vdw 41 0.3000 0.0100 vdw 42 0.3000 0.0100 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 0.3000 0.0100 vdw 55 3.15365 0.1550 vdw 56 0.3000 0.0100 vdw 57 0.3000 0.0100 vdw 58 3.1760 0.1500 vdw 59 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 vdw 108 3.0700 0.1700 vdw 109 0.3000 0.0100 vdw 110 3.0700 0.1700 vdw 111 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 vdw 144 0.3000 0.0100 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 0.3000 0.0100 vdw 180 0.3000 0.0100 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 0.3000 0.0100 vdw 190 3.2500 0.1700 vdw 191 3.7500 0.1050 vdw 192 2.9600 0.2100 vdw 193 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 vdw 230 0.3000 0.0100 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 0.3000 0.0100 vdw 242 3.5500 0.0500 vdw 243 3.2500 0.1700 vdw 244 0.3000 0.0100 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 0.3000 0.0100 vdw 251 3.2500 0.1700 vdw 252 3.5000 0.0800 vdw 253 3.2500 0.1700 vdw 254 0.3000 0.0100 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 0.3000 0.0100 vdw 266 2.9600 0.2100 vdw 267 0.3000 0.0100 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 0.3000 0.0100 vdw 280 2.9600 0.2100 vdw 281 3.2500 0.1700 vdw 282 0.3000 0.0100 vdw 283 0.3000 0.0100 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 0.3000 0.0100 vdw 298 0.3000 0.0100 vdw 299 2.5000 0.0500 vdw 300 0.3000 0.0100 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 0.3000 0.0100 vdw 308 3.2500 0.1700 vdw 309 0.3000 0.0100 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 0.3000 0.0100 vdw 324 2.9600 0.2100 vdw 325 0.3000 0.0100 vdw 326 3.2500 0.1700 vdw 327 0.3000 0.0100 vdw 328 0.3000 0.0100 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 0.3000 0.0100 vdw 373 3.2000 0.2500 vdw 374 0.3000 0.0100 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 0.3000 0.0100 vdw 418 3.2500 0.1700 vdw 419 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 vdw 683 0.3000 0.0100 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 0.3000 0.0100 vdw 729 0.3000 0.0100 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 0.3000 0.0100 vdw 740 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 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 0.3000 0.0100 vdw 825 3.1200 0.1700 vdw 826 0.3000 0.0100 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 angle 3 13 38 63.00 112.00 angle 3 13 43 80.00 111.20 angle 3 13 46 63.00 110.10 angle 3 13 55 69.00 109.80 angle 3 13 80 80.00 113.00 angle 5 13 13 50.00 109.50 angle 5 13 36 35.00 109.50 angle 5 13 38 50.00 109.50 angle 5 13 41 50.00 109.50 angle 6 13 6 40.00 109.50 angle 6 13 33 56.20 109.47 angle 10 13 33 56.20 109.47 angle 13 13 13 58.35 112.70 angle 13 13 15 50.00 108.60 angle 13 13 16 50.00 114.70 angle 13 13 19 58.35 112.70 angle 13 13 29 50.00 109.50 angle 13 13 30 69.00 109.80 angle 13 13 31 50.00 108.60 angle 13 13 33 56.20 109.47 angle 13 13 35 80.00 109.70 angle 13 13 36 37.50 110.70 angle 13 13 37 63.00 111.10 angle 13 13 38 63.00 114.00 angle 13 13 41 58.35 112.70 angle 13 13 43 80.00 111.20 angle 13 13 45 80.00 111.20 angle 13 13 46 65.00 109.00 angle 13 13 50 63.00 114.00 angle 13 13 54 43.00 109.50 angle 13 13 55 69.00 110.00 angle 13 13 56 75.00 112.00 angle 13 13 69 50.00 108.60 angle 13 13 70 63.00 115.60 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 angle 13 13 85 63.00 105.00 angle 13 13 91 80.00 111.20 angle 13 13 92 63.00 111.10 angle 13 13 94 43.00 109.50 angle 13 13 95 50.00 109.50 angle 13 13 97 80.00 109.70 angle 13 13 98 60.00 112.00 angle 15 13 36 35.00 109.50 angle 16 13 33 50.00 114.70 angle 16 13 36 35.00 109.50 angle 16 13 38 50.00 114.70 angle 16 13 74 50.00 114.70 angle 18 13 36 35.00 108.50 angle 19 13 36 35.00 108.50 angle 29 13 35 50.00 109.50 angle 29 13 36 35.00 109.50 angle 29 13 38 50.00 109.50 angle 29 13 95 50.00 109.50 angle 30 13 30 78.00 111.70 angle 30 13 36 51.00 107.60 angle 31 13 36 35.00 109.50 angle 33 13 36 35.00 109.50 angle 33 13 38 80.00 111.20 angle 35 13 36 35.00 109.50 angle 36 13 36 33.00 107.80 angle 36 13 37 35.00 109.50 angle 36 13 38 35.00 109.50 angle 36 13 40 35.00 109.50 angle 36 13 41 37.50 110.70 angle 36 13 43 35.00 109.50 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 angle 36 13 54 41.00 109.50 angle 36 13 55 51.00 107.60 angle 36 13 56 75.00 111.00 angle 36 13 69 35.00 109.50 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 angle 36 13 81 37.50 110.70 angle 36 13 85 35.00 105.00 angle 36 13 91 35.00 109.50 angle 36 13 92 35.00 105.00 angle 36 13 94 41.00 109.50 angle 36 13 95 35.00 109.50 angle 36 13 97 35.00 109.50 angle 36 13 98 35.00 109.50 angle 37 13 37 63.00 112.40 angle 37 13 38 40.00 109.50 angle 38 13 38 40.00 109.50 angle 38 13 47 80.00 111.20 angle 38 13 54 43.00 109.50 angle 38 13 55 69.00 110.00 angle 55 13 55 78.00 111.70 angle 2 14 2 70.00 124.00 angle 2 14 6 70.00 124.00 angle 2 14 9 70.00 118.00 angle 2 14 10 70.00 124.00 angle 2 14 11 70.00 118.00 angle 2 14 13 70.00 124.00 angle 2 14 14 70.00 118.00 angle 6 14 6 70.00 124.00 angle 6 14 9 70.00 118.00 angle 6 14 10 70.00 124.00 angle 6 14 11 70.00 118.00 angle 6 14 13 70.00 124.00 angle 6 14 14 70.00 118.00 angle 9 14 10 70.00 118.00 angle 9 14 11 70.00 118.00 angle 9 14 13 70.00 118.00 angle 9 14 14 70.00 118.00 angle 10 14 10 70.00 124.00 angle 10 14 11 70.00 118.00 angle 10 14 13 70.00 124.00 angle 10 14 14 70.00 118.00 angle 11 14 11 70.00 118.00 angle 11 14 13 70.00 118.00 angle 11 14 14 70.00 118.00 angle 13 14 13 70.00 124.00 angle 13 14 14 70.00 118.00 angle 14 14 14 70.00 118.00 angle 2 15 17 44.00 96.00 angle 2 15 22 150.00 96.70 angle 6 15 17 44.00 96.00 angle 6 15 22 150.00 96.70 angle 13 15 17 44.00 96.00 angle 13 15 22 150.00 96.70 angle 13 15 23 10.00 109.47 angle 17 15 17 35.00 92.07 angle 17 15 22 150.00 96.70 angle 17 15 38 50.00 96.00 angle 22 15 22 10.00 160.00 angle 23 15 23 5.00 109.47 angle 2 16 6 62.00 98.90 angle 2 16 16 68.00 103.70 angle 2 16 22 150.00 96.70 angle 6 16 16 68.00 103.70 angle 6 16 22 150.00 96.70 angle 13 16 13 62.00 98.90 angle 13 16 16 68.00 103.70 angle 13 16 19 65.00 100.00 angle 13 16 22 150.00 96.70 angle 13 16 23 10.00 109.47 angle 13 16 38 62.00 104.20 angle 13 16 81 62.00 94.00 angle 16 16 22 150.00 96.70 angle 22 16 22 10.00 160.00 angle 23 16 23 5.00 109.47 angle 23 16 51 10.00 130.00 angle 23 16 72 10.00 130.00 angle 23 16 74 10.00 130.00 angle 35 16 50 74.00 92.40 angle 37 16 38 62.00 104.20 angle 50 16 72 74.00 97.00 angle 50 16 74 74.00 97.00 angle 72 16 74 74.00 90.00 angle 74 16 74 74.00 97.00 angle 15 17 23 10.00 109.47 angle 23 17 23 33.00 109.47 angle 13 18 19 150.00 180.00 angle 18 18 46 100.00 180.00 angle 19 18 38 170.00 180.00 angle 13 19 18 150.00 180.00 angle 13 19 19 150.00 180.00 angle 16 19 19 140.00 180.00 angle 18 19 23 10.00 90.00 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 angle 21 20 21 75.00 109.50 angle 21 20 22 50.00 54.75 angle 23 23 23 33.00 109.47 angle 2 29 2 100.00 111.80 angle 2 29 3 83.00 116.90 angle 2 29 6 100.00 111.80 angle 2 29 7 55.00 108.50 angle 2 29 38 100.00 111.80 angle 2 29 41 100.00 113.00 angle 2 29 54 100.00 120.50 angle 3 29 6 83.00 116.90 angle 3 29 10 83.00 116.90 angle 3 29 13 83.00 116.90 angle 3 29 38 83.00 116.90 angle 6 29 41 100.00 113.00 angle 6 29 54 100.00 120.50 angle 7 29 10 55.00 108.50 angle 10 29 10 100.00 111.80 angle 10 29 41 100.00 113.00 angle 10 29 54 100.00 120.50 angle 13 29 13 60.00 109.50 angle 13 29 23 10.00 109.47 angle 13 29 37 75.00 111.00 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 angle 23 29 23 5.00 109.47 angle 23 29 38 10.00 109.47 angle 23 29 51 10.00 125.00 angle 23 29 72 10.00 125.00 angle 23 29 74 10.00 125.00 angle 35 29 50 70.00 104.50 angle 37 29 38 75.00 111.00 angle 38 29 38 75.00 111.00 angle 38 29 54 100.00 120.50 angle 50 29 72 70.00 106.50 angle 50 29 74 70.00 106.50 angle 51 29 74 70.00 108.90 angle 54 29 54 100.00 120.50 angle 72 29 72 70.00 107.00 angle 72 29 74 70.00 104.00 angle 74 29 74 70.00 106.50 angle 98 29 98 20.00 145.00 angle 23 30 23 33.00 109.47 angle 13 31 13 62.00 96.00 angle 13 31 32 74.00 107.00 angle 23 31 32 10.00 90.00 angle 2 33 2 51.80 107.20 angle 2 33 6 51.80 107.20 angle 2 33 10 51.80 107.20 angle 2 33 13 51.80 107.20 angle 2 33 34 43.20 108.10 angle 3 33 13 63.00 111.10 angle 3 33 38 63.00 112.00 angle 6 33 6 51.80 107.20 angle 6 33 10 51.80 107.20 angle 6 33 13 51.80 107.20 angle 6 33 34 43.20 108.10 angle 10 33 10 51.80 107.20 angle 10 33 13 51.80 107.20 angle 10 33 34 43.20 108.10 angle 13 33 13 51.80 107.20 angle 13 33 34 35.00 109.50 angle 13 33 38 50.00 116.00 angle 13 33 69 50.00 108.60 angle 23 33 34 10.00 100.00 angle 23 33 38 10.00 109.50 angle 34 33 34 43.60 106.40 angle 34 33 38 35.00 116.00 angle 34 33 69 35.00 115.00 angle 38 33 38 50.00 116.00 angle 38 33 69 50.00 108.60 angle 38 33 81 50.00 109.50 angle 23 34 23 33.00 109.47 angle 23 34 33 10.00 109.50 angle 2 35 3 50.00 121.90 angle 2 35 6 50.00 121.90 angle 2 35 10 50.00 118.00 angle 2 35 34 38.00 118.40 angle 3 35 3 70.00 126.40 angle 3 35 5 46.00 115.70 angle 3 35 6 50.00 121.90 angle 3 35 10 50.00 121.90 angle 3 35 13 50.00 121.90 angle 3 35 16 70.00 112.00 angle 3 35 23 10.00 109.50 angle 3 35 29 70.00 108.60 angle 3 35 34 35.00 119.80 angle 3 35 38 50.00 121.90 angle 3 35 49 70.00 125.20 angle 3 35 81 55.00 128.00 angle 3 35 96 20.00 126.00 angle 5 35 34 35.00 110.20 angle 6 35 34 38.00 118.40 angle 10 35 34 38.00 118.40 angle 13 35 13 50.00 118.00 angle 13 35 34 38.00 118.40 angle 13 35 38 50.00 118.00 angle 13 35 69 50.00 120.00 angle 16 35 76 70.00 117.00 angle 23 35 34 10.00 100.00 angle 34 35 34 35.00 120.00 angle 34 35 38 35.00 119.80 angle 34 35 49 35.00 118.00 angle 34 35 69 100.00 111.00 angle 34 35 74 35.00 119.80 angle 34 35 77 35.00 119.80 angle 34 35 78 35.00 119.80 angle 34 35 81 40.00 113.00 angle 38 35 38 70.00 118.00 angle 38 35 74 70.00 118.00 angle 38 35 77 70.00 118.00 angle 38 35 78 70.00 118.00 angle 38 35 93 70.00 121.00 angle 44 35 44 35.00 120.00 angle 13 36 23 37.50 109.47 angle 23 36 23 33.00 109.47 angle 1 37 1 80.00 108.00 angle 1 37 3 80.00 121.50 angle 1 37 36 50.00 112.00 angle 1 37 37 80.00 121.50 angle 1 37 100 80.00 125.00 angle 3 37 6 85.00 119.70 angle 3 37 13 70.00 119.70 angle 3 37 36 35.00 119.70 angle 3 37 37 85.00 120.70 angle 3 37 81 70.00 119.70 angle 5 37 37 70.00 123.00 angle 5 37 40 70.00 123.00 angle 13 37 13 70.00 130.00 angle 13 37 36 35.00 117.00 angle 13 37 37 70.00 124.00 angle 13 37 38 85.00 119.70 angle 13 37 40 70.00 124.00 angle 13 37 47 70.00 120.00 angle 13 37 95 70.00 120.00 angle 13 37 100 80.00 122.00 angle 16 37 37 85.00 119.40 angle 16 37 47 85.00 119.40 angle 16 37 95 85.00 119.40 angle 19 37 36 35.00 120.00 angle 19 37 37 70.00 124.00 angle 23 37 36 10.00 90.00 angle 23 37 37 2.00 90.00 angle 23 37 40 2.00 90.00 angle 29 37 36 35.00 114.50 angle 29 37 37 70.00 123.00 angle 29 37 40 70.00 123.00 angle 29 37 47 70.00 120.00 angle 29 37 95 70.00 120.00 angle 30 37 36 60.00 114.00 angle 30 37 37 75.00 121.50 angle 36 37 36 35.00 117.00 angle 36 37 37 35.00 120.00 angle 36 37 38 35.00 123.30 angle 36 37 40 35.00 120.00 angle 36 37 47 35.00 119.10 angle 36 37 55 60.00 114.00 angle 36 37 81 35.00 135.00 angle 36 37 95 35.00 119.10 angle 36 37 100 40.00 121.00 angle 37 37 38 85.00 117.00 angle 37 37 47 70.00 121.20 angle 37 37 48 35.00 119.70 angle 37 37 55 75.00 120.00 angle 37 37 81 70.00 124.00 angle 37 37 95 70.00 121.20 angle 38 37 100 80.00 122.00 angle 47 37 48 35.00 119.10 angle 48 37 95 35.00 119.10 angle 1 38 38 80.00 120.00 angle 2 38 12 70.00 120.00 angle 2 38 38 70.00 120.00 angle 2 38 50 70.00 128.60 angle 3 38 13 70.00 119.70 angle 3 38 38 85.00 120.00 angle 3 38 39 35.00 120.00 angle 5 38 38 70.00 120.00 angle 5 38 46 70.00 120.00 angle 10 38 38 70.00 120.00 angle 12 38 12 85.00 120.00 angle 13 38 38 70.00 120.00 angle 13 38 46 70.00 116.00 angle 13 38 47 70.00 120.00 angle 13 38 50 70.00 128.60 angle 15 38 38 70.00 120.00 angle 16 38 38 85.00 119.40 angle 18 38 38 80.00 120.00 angle 19 38 38 70.00 120.00 angle 23 38 38 10.00 90.00 angle 23 38 39 2.00 90.00 angle 29 38 38 70.00 120.00 angle 30 38 38 75.00 120.00 angle 30 38 46 75.00 120.00 angle 33 38 38 70.00 120.00 angle 33 38 46 70.00 116.00 angle 35 38 38 70.00 120.00 angle 35 38 39 35.00 119.10 angle 37 38 38 70.00 124.00 angle 37 38 45 70.00 120.10 angle 37 38 46 70.00 121.50 angle 37 38 47 70.00 121.50 angle 38 38 38 63.00 120.00 angle 38 38 39 35.00 120.00 angle 38 38 40 70.00 124.00 angle 38 38 43 70.00 120.00 angle 38 38 45 70.00 120.10 angle 38 38 46 70.00 124.00 angle 38 38 47 70.00 108.70 angle 38 38 50 63.00 120.00 angle 38 38 51 70.00 108.70 angle 38 38 54 85.00 119.40 angle 38 38 55 75.00 120.00 angle 38 38 56 75.00 120.00 angle 38 38 69 85.00 119.40 angle 38 38 71 85.00 120.00 angle 38 38 74 70.00 107.40 angle 38 38 76 63.00 120.00 angle 38 38 92 85.00 120.00 angle 38 38 99 70.00 124.00 angle 39 38 46 35.00 116.00 angle 39 38 47 35.00 120.00 angle 39 38 50 35.00 120.00 angle 39 38 51 35.00 119.10 angle 39 38 71 35.00 120.00 angle 39 38 74 35.00 126.90 angle 39 38 76 35.00 120.00 angle 39 38 78 35.00 128.20 angle 40 38 46 70.00 121.50 angle 45 38 45 70.00 120.00 angle 45 38 46 70.00 119.30 angle 45 38 47 70.00 116.00 angle 45 38 50 70.00 123.50 angle 46 38 47 70.00 123.30 angle 46 38 50 70.00 117.30 angle 46 38 76 70.00 124.00 angle 46 38 91 70.00 124.10 angle 47 38 50 70.00 108.70 angle 47 38 51 70.00 123.30 angle 50 38 74 63.00 106.40 angle 91 38 91 70.00 111.80 angle 3 40 37 70.00 118.70 angle 13 40 37 70.00 124.00 angle 13 40 40 70.00 124.00 angle 13 40 99 70.00 124.00 angle 19 40 36 35.00 120.00 angle 23 40 36 10.00 90.00 angle 23 40 37 2.00 90.00 angle 23 40 40 2.00 90.00 angle 36 40 37 35.00 120.00 angle 36 40 38 35.00 123.30 angle 36 40 40 35.00 120.00 angle 36 40 74 35.00 122.00 angle 36 40 99 35.00 120.00 angle 37 40 38 85.00 117.00 angle 37 40 40 70.00 124.00 angle 37 40 99 70.00 124.00 angle 40 40 74 35.00 106.00 angle 2 41 29 80.00 109.50 angle 5 41 13 50.00 109.50 angle 5 41 29 92.60 111.55 angle 5 41 36 35.00 109.50 angle 6 41 6 40.00 109.50 angle 6 41 29 80.00 109.50 angle 13 41 29 50.00 109.50 angle 13 41 36 37.50 110.70 angle 13 41 95 50.00 109.50 angle 29 41 29 92.60 111.55 angle 29 41 36 35.00 109.50 angle 29 41 95 50.00 109.50 angle 36 41 36 33.00 109.50 angle 36 41 95 35.00 109.50 angle 2 43 44 35.00 109.50 angle 6 43 44 35.00 109.50 angle 13 43 13 50.00 113.00 angle 13 43 23 10.00 100.00 angle 13 43 38 55.00 114.00 angle 13 43 44 35.00 109.50 angle 23 43 38 10.00 100.00 angle 23 43 72 10.00 100.00 angle 34 43 34 43.60 109.50 angle 38 43 44 35.00 109.50 angle 44 43 44 35.00 109.50 angle 2 45 38 50.00 123.20 angle 2 45 44 35.00 118.40 angle 6 45 38 50.00 123.20 angle 13 45 13 50.00 118.00 angle 13 45 34 35.00 118.40 angle 13 45 38 50.00 123.20 angle 13 45 44 35.00 118.40 angle 34 45 34 35.00 113.00 angle 34 45 38 35.00 120.00 angle 34 45 49 35.00 120.00 angle 38 45 44 35.00 120.00 angle 44 45 44 35.00 120.00 angle 3 46 13 70.00 120.50 angle 3 46 38 70.00 120.50 angle 13 46 18 70.00 120.00 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 Dihedral Parameters ## ## ## #################################### ##################################################################### ## ## ## Modified Improper Dihedral Parameters for Potential Smoothing ## ## ## ## original OPLS has "improper torsion" parameters at trigonal ## ## centers to enforce planarity or tetrahedral chirality at the ## ## sites; for potential smoothing these AMBER-style sine/cosine ## ## based barriers are replaced with corresponding CHARMM-style ## ## "improper dihedral" parameters calibrated to reproduce the ## ## force constant near the bottom of the well ## ## ## ##################################################################### improper 3 4 0 0 72.00 0.00 improper 3 42 0 0 72.00 0.00 #improper 35 0 0 0 16.00 0.00 #improper 37 0 0 0 100.00 0.00 #improper 38 0 0 0 16.00 0.00 ############################ ## ## ## 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 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 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 ######################################## ## ## ## 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 charge 82 0.0600 charge 83 0.0000 charge 84 -0.1150 charge 85 -0.2300 charge 86 0.1150 charge 87 -0.1150 charge 88 0.1150 charge 89 0.0000 charge 90 -0.0650 charge 91 -0.0050 charge 92 -0.1150 charge 93 -0.6830 charge 94 0.4180 charge 95 0.0400 charge 96 0.1450 charge 97 0.2050 charge 98 0.2650 charge 99 0.1263 charge 100 0.5323 charge 101 -0.6351 charge 102 0.4286 charge 103 -0.2057 charge 104 0.0825 charge 105 0.1500 charge 106 -0.5850 charge 107 0.4350 charge 108 -0.7000 charge 109 0.4350 charge 110 -0.7300 charge 111 0.4650 charge 112 0.1450 charge 113 0.2050 charge 114 0.2650 charge 115 0.0600 charge 116 -0.1700 charge 117 0.0000 charge 118 -0.2850 charge 119 -0.4000 charge 120 0.1100 charge 121 0.1400 charge 122 0.1700 charge 123 0.2000 charge 124 0.0300 charge 125 -0.4000 charge 126 -0.7000 charge 127 0.4350 charge 128 0.2000 charge 129 0.1000 charge 130 0.2650 charge 131 0.1000 charge 132 0.3000 charge 133 0.1000 charge 134 0.3650 charge 135 0.1000 charge 136 0.4000 charge 137 0.4650 charge 138 0.0850 charge 139 -0.3350 charge 140 -0.4700 charge 141 -0.4350 charge 142 -0.2175 charge 143 0.1550 charge 144 0.2350 charge 145 0.0600 charge 146 0.1200 charge 147 0.1800 charge 148 0.0375 charge 149 0.0975 charge 150 0.1575 charge 151 0.2175 charge 152 0.0375 charge 153 0.0975 charge 154 0.1575 charge 155 0.2175 charge 156 0.0000 charge 157 0.2000 charge 158 0.2600 charge 159 0.3200 charge 160 -0.0550 charge 161 -0.3200 charge 162 0.0800 charge 163 0.1400 charge 164 0.2000 charge 165 -0.1200 charge 166 0.0050 charge 167 0.1025 charge 168 0.1400 charge 169 0.2000 charge 170 0.7000 charge 171 0.5650 charge 172 0.5850 charge 173 0.6150 charge 174 0.5000 charge 175 -0.5000 charge 176 -0.7600 charge 177 -0.5000 charge 178 -0.1400 charge 179 0.3800 charge 180 0.3000 charge 181 0.0200 charge 182 -0.1100 charge 183 0.0800 charge 184 -0.0500 charge 185 0.0100 charge 186 0.1420 charge 187 -0.3900 charge 188 -0.5420 charge 189 0.3330 charge 190 -0.4900 charge 191 0.4200 charge 192 -0.4200 charge 193 0.3700 charge 194 0.0600 charge 195 -0.1200 charge 196 -0.0600 charge 197 0.0000 charge 198 0.0600 charge 199 0.0350 charge 200 0.3950 charge 201 -0.4300 charge 202 0.1800 charge 203 -0.1800 charge 204 -0.3850 charge 205 0.0850 charge 206 0.5200 charge 207 -0.5300 charge 208 -0.4400 charge 209 0.4500 charge 210 0.7000 charge 211 -0.8000 charge 212 -0.2800 charge 213 -0.2200 charge 214 -0.1600 charge 215 -0.1000 charge 216 0.4500 charge 217 -0.4500 charge 218 0.0000 charge 219 0.4700 charge 220 -0.4700 charge 221 0.0600 charge 222 0.0400 charge 223 -0.0200 charge 224 0.1000 charge 225 -0.0900 charge 226 -0.4000 charge 227 -0.3000 charge 228 0.0000 charge 229 0.3500 charge 230 0.3300 charge 231 0.1300 charge 232 0.1900 charge 233 0.2500 charge 234 0.3100 charge 235 0.2300 charge 236 0.1700 charge 237 0.1100 charge 238 0.0900 charge 239 0.1500 charge 240 -0.8000 charge 241 0.4600 charge 242 0.6400 charge 243 -0.7000 charge 244 0.4400 charge 245 0.2000 charge 246 -0.1100 charge 247 0.1900 charge 248 -0.0500 charge 249 -0.2000 charge 250 0.3100 charge 251 -0.4600 charge 252 0.3600 charge 253 -0.8500 charge 254 0.3700 charge 255 -0.1500 charge 256 0.1000 charge 257 -0.0400 charge 258 0.1000 charge 259 -0.6000 charge 260 0.5000 charge 261 -0.5100 charge 262 0.4500 charge 263 -0.0700 charge 264 0.0800 charge 265 0.4100 charge 266 -0.4000 charge 267 0.3600 charge 268 -0.4200 charge 269 0.1000 charge 270 0.1000 charge 271 -0.1400 charge 272 0.0800 charge 273 -0.5600 charge 274 0.5500 charge 275 -0.5400 charge 276 0.4600 charge 277 -0.0600 charge 278 0.1000 charge 279 0.3800 charge 280 -0.4800 charge 281 -0.7900 charge 282 0.3850 charge 283 0.3550 charge 284 0.1000 charge 285 0.1000 charge 286 -0.5300 charge 287 0.2200 charge 288 -0.5500 charge 289 0.3800 charge 290 0.1500 charge 291 0.4400 charge 292 -0.4900 charge 293 0.2000 charge 294 -0.5000 charge 295 0.2000 charge 296 -0.8100 charge 297 0.3850 charge 298 0.3550 charge 299 0.2000 charge 300 0.3500 charge 301 -0.5600 charge 302 0.4600 charge 303 -0.5100 charge 304 0.3400 charge 305 0.1200 charge 306 0.5200 charge 307 0.3800 charge 308 -0.8000 charge 309 0.4000 charge 310 -0.5100 charge 311 -0.0100 charge 312 0.1200 charge 313 -0.0100 charge 314 0.1400 charge 315 -0.0100 charge 316 0.1300 charge 317 -0.6400 charge 318 0.6500 charge 319 -0.7400 charge 320 0.6600 charge 321 -0.0600 charge 322 0.1000 charge 323 0.4900 charge 324 -0.3000 charge 325 0.4800 charge 326 -0.8100 charge 327 0.4600 charge 328 0.4300 charge 329 0.1400 charge 330 0.1400 charge 331 0.0100 charge 332 0.1600 charge 333 0.7800 charge 334 -0.6600 charge 335 -0.4300 charge 336 0.2000 charge 337 0.1800 charge 338 -0.0600 charge 339 0.1200 charge 340 -1.0000 charge 341 -1.0000 charge 342 -1.0000 charge 343 -1.0000 charge 344 1.0000 charge 345 1.0000 charge 346 1.0000 charge 347 1.0000 charge 348 1.0000 charge 349 1.0000 charge 350 2.0000 charge 351 2.0000 charge 352 2.0000 charge 353 2.0000 charge 354 -0.4000 charge 355 0.1000 charge 356 -0.9000 charge 357 -0.2000 charge 358 0.0600 charge 359 -0.9800 charge 360 -1.0700 charge 361 0.1900 charge 362 0.5100 charge 363 -0.8200 charge 364 -0.3000 charge 365 0.0700 charge 366 -1.3100 charge 367 0.4000 charge 368 -0.4000 charge 369 0.0800 charge 370 0.0000 charge 371 0.0700 charge 372 -0.9800 charge 373 -1.3000 charge 374 0.3000 charge 375 2.5000 charge 376 -0.2500 charge 377 -0.8650 charge 378 1.6200 charge 379 -0.9200 charge 380 -0.6000 charge 381 0.3000 charge 382 -0.0300 charge 383 1.9200 charge 384 -1.1200 charge 385 -0.7000 charge 386 0.4400 charge 387 -0.1000 charge 388 1.6200 charge 389 -0.9700 charge 390 -0.6300 charge 391 0.2800 charge 392 -0.0200 charge 393 -0.5100 charge 394 0.0800 charge 395 -0.1400 charge 396 0.3200 charge 397 0.0200 charge 398 -0.0400 charge 399 -0.4700 charge 400 0.1200 charge 401 0.1400 charge 402 0.2400 charge 403 0.5100 charge 404 -0.4300 charge 405 -0.3300 charge 406 0.1600 charge 407 0.0300 charge 408 0.6350 charge 409 0.6250 charge 410 0.1350 charge 411 -0.2150 charge 412 1.4800 charge 413 -0.6800 charge 414 -0.5400 charge 415 0.1800 charge 416 -1.0000 charge 417 0.4400 charge 418 -0.8000 charge 419 0.4100 charge 420 0.1800 charge 421 0.0300 charge 422 0.3900 charge 423 -0.0600 charge 424 -0.1800 charge 425 0.0600 charge 426 0.0000 charge 427 0.0300 charge 428 0.1900 charge 429 0.2200 charge 430 0.2500 charge 431 1.3740 charge 432 -0.6870 charge 433 0.2450 charge 434 0.1300 charge 435 -0.4200 charge 436 -0.0350 charge 437 0.0250 charge 438 0.0750 charge 439 -0.0550 charge 440 0.1300 charge 441 -0.5700 charge 442 0.4200 charge 443 -0.0050 charge 444 0.2950 charge 445 -0.0150 charge 446 0.0150 charge 447 0.3850 charge 448 0.2150 charge 449 -0.4900 charge 450 -0.5400 charge 451 0.4600 charge 452 -0.1150 charge 453 0.0550 charge 454 0.1150 charge 455 -0.0300 charge 456 0.0850 charge 457 0.0000 charge 458 -0.6780 charge 459 0.4730 charge 460 -0.4470 charge 461 0.2270 charge 462 0.0120 charge 463 0.1550 charge 464 0.0650 charge 465 -0.4680 charge 466 0.1920 charge 467 0.0420 charge 468 -0.8390 charge 469 0.8740 charge 470 0.6530 charge 471 -0.6890 charge 472 -0.0320 charge 473 0.0110 charge 474 0.1970 charge 475 -0.3310 charge 476 0.3780 charge 477 -0.1600 charge 478 -0.0090 charge 479 0.1220 charge 480 -0.2390 charge 481 -0.1630 charge 482 -0.1490 charge 483 0.3170 charge 484 0.1550 charge 485 0.1180 charge 486 -0.0590 charge 487 -0.4910 charge 488 0.2460 charge 489 -0.3200 charge 490 -0.0340 charge 491 0.3010 charge 492 0.0720 charge 493 0.1500 charge 494 0.1350 charge 495 -0.2570 charge 496 0.2750 charge 497 -0.5630 charge 498 0.1850 charge 499 -0.2860 charge 500 0.3060 charge 501 0.0780 charge 502 0.0750 charge 503 0.1870 charge 504 -0.1900 charge 505 -0.0190 charge 506 -0.1540 charge 507 0.1420 charge 508 0.1260 charge 509 -0.2570 charge 510 0.5110 charge 511 -0.5900 charge 512 0.1690 charge 513 -0.1480 charge 514 0.0430 charge 515 0.0910 charge 516 0.1810 charge 517 -0.1220 charge 518 -0.4130 charge 519 0.4050 charge 520 -0.4550 charge 521 0.2500 charge 522 0.0530 charge 523 0.1840 charge 524 0.0980 charge 525 -0.5000 charge 526 0.0010 charge 527 -0.3900 charge 528 -0.2700 charge 529 -0.1270 charge 530 -0.1080 charge 531 -0.2580 charge 532 0.2200 charge 533 0.2250 charge 534 0.3760 charge 535 0.1470 charge 536 0.1720 charge 537 0.1550 charge 538 0.1070 charge 539 0.1100 charge 540 0.1400 charge 541 -0.6940 charge 542 0.4250 charge 543 -0.3590 charge 544 -0.0080 charge 545 -0.1970 charge 546 -0.1120 charge 547 -0.0700 charge 548 -0.3070 charge 549 0.5630 charge 550 -0.0510 charge 551 0.0280 charge 552 0.1460 charge 553 0.1190 charge 554 0.1330 charge 555 0.1130 charge 556 0.1140 charge 557 0.1570 charge 558 -0.7600 charge 559 0.6790 charge 560 -0.7880 charge 561 0.7360 charge 562 0.0380 charge 563 0.3430 charge 564 -0.6420 charge 565 0.4520 charge 566 -0.6820 charge 567 0.0240 charge 568 0.1010 charge 569 0.0860 charge 570 0.4130 charge 571 -0.0300 charge 572 0.2420 charge 573 -0.5150 charge 574 0.2280 charge 575 -0.2990 charge 576 0.1010 charge 577 0.0680 charge 578 0.2050 charge 579 -0.9510 charge 580 0.9650 charge 581 -0.0140 charge 582 0.1300 charge 583 0.0520 charge 584 -0.5990 charge 585 0.3920 charge 586 -0.3480 charge 587 0.0200 charge 588 -0.0420 charge 589 0.3470 charge 590 -0.1960 charge 591 0.0320 charge 592 0.1460 charge 593 0.1080 charge 594 0.1400 charge 595 0.1220 charge 596 0.1660 charge 597 -0.5800 charge 598 0.1730 charge 599 -0.3950 charge 600 -0.1990 charge 601 0.1180 charge 602 0.0930 charge 603 0.2080 charge 604 0.0980 charge 605 -0.1390 charge 606 -0.0790 charge 607 0.0990 charge 608 -0.1680 charge 609 -0.1080 charge 610 -0.1890 charge 611 -0.1290 charge 612 -0.1690 charge 613 -0.1090 charge 614 -0.1380 charge 615 -0.0780 charge 616 -0.0250 charge 617 0.0350 charge 618 -0.0380 charge 619 0.0220 charge 620 -0.3340 charge 621 0.2550 charge 622 0.5230 charge 623 0.5000 charge 624 -0.1400 charge 625 0.2275 charge 626 0.1400 charge 627 -0.0080 charge 628 0.5880 charge 629 -0.1030 charge 630 -0.3320 charge 631 0.0400 charge 632 0.3420 charge 633 -0.0500 charge 634 -0.2050 charge 635 3.0000 charge 636 4.0000 charge 637 3.0000 charge 638 0.6190 charge 639 -0.3950 charge 640 0.1740 charge 641 3.0000 charge 642 3.0000 charge 643 3.0000 charge 644 3.0000 charge 645 3.0000 charge 646 -0.3440 charge 647 -0.6280 charge 648 0.2000 charge 649 -0.1200 charge 650 -0.0600 charge 651 0.0000 charge 652 -0.2300 charge 653 0.0300 charge 654 -0.0990 charge 655 0.0990 charge 656 0.2200 charge 657 -0.2200 charge 658 0.1300 charge 659 -0.1300 charge 660 -0.2200 charge 661 0.2200 charge 662 0.1500 charge 663 0.4500 charge 664 -0.2000 charge 665 0.2000 charge 666 -0.2000 charge 667 0.2000 charge 668 -0.2000 charge 669 0.1000 charge 670 -0.1000 charge 671 0.0550 charge 672 -0.2200 charge 673 0.0650 charge 674 0.0130 charge 675 -0.1060 charge 676 -0.0900 charge 677 -0.1190 charge 678 0.1410 charge 679 0.1290 charge 680 0.8270 charge 681 -0.8850 charge 682 0.4260 charge 683 0.4650 charge 684 0.1190 charge 685 -0.0200 charge 686 0.0400 charge 687 -0.6200 charge 688 -0.7850 charge 689 -0.7850 charge 690 0.5500 charge 691 -0.5600 charge 692 0.4600 charge 693 -0.0800 charge 694 -0.0200 charge 695 0.0400 charge 696 0.1000 charge 697 0.0600 charge 698 0.5400 charge 699 -0.3700 charge 700 0.0200 charge 701 0.0600 charge 702 0.0800 charge 703 0.1400 charge 704 0.2000 charge 705 0.6500 charge 706 0.0900 charge 707 0.0350 charge 708 -0.9000 charge 709 -0.5000 charge 710 0.8600 charge 711 -0.4500 charge 712 0.2100 charge 713 0.1600 charge 714 -0.1000 charge 715 0.0300 charge 716 0.0300 charge 717 0.0600 charge 718 -0.7800 charge 719 0.9684 charge 720 -0.5081 charge 721 -0.0080 charge 722 0.1720 charge 723 1.3400 charge 724 -0.3900 charge 725 0.7940 charge 726 -0.5980 charge 727 0.0000 charge 728 0.5110 charge 729 -1.0220 charge 730 -0.9000 charge 731 -0.7800 charge 732 -0.6300 charge 733 0.0000 charge 734 0.0200 charge 735 0.0300 charge 736 0.0600 charge 737 0.0800 charge 738 0.0900 charge 739 0.3600 charge 740 0.3800 charge 741 0.0600 charge 742 0.1200 charge 743 0.1800 charge 744 0.1400 charge 745 0.1500 charge 746 0.1800 charge 747 0.2000 charge 748 0.2100 charge 749 0.1150 charge 750 0.1750 charge 751 0.2350 charge 752 0.1950 charge 753 0.1525 charge 754 0.1350 charge 755 -0.2100 charge 756 0.2000 charge 757 0.0100 charge 758 0.0100 charge 759 0.0100 charge 760 0.0600 charge 761 0.4500 charge 762 0.4800 charge 763 0.5100 charge 764 -0.6550 charge 765 0.3900 charge 766 -0.5000 charge 767 -0.5600 charge 768 -0.6000 charge 769 0.0000 charge 770 -0.1000 charge 771 0.2900 charge 772 0.0900 charge 773 0.1500 charge 774 0.2100 charge 775 0.2700 charge 776 0.0960 charge 777 -0.0390 charge 778 0.0270 charge 779 0.0110 charge 780 0.0740 charge 781 -0.0290 charge 782 0.7000 charge 783 -0.3520 charge 784 -0.7090 charge 785 0.3170 charge 786 -0.2200 charge 787 0.0200 charge 788 0.1000 charge 789 0.1200 charge 790 0.2200 charge 791 0.3600 charge 792 0.2400 charge 793 0.1200 charge 794 0.4800 charge 795 -0.1200 charge 796 0.2500 charge 797 0.1500 charge 798 -0.0800 charge 799 -0.1060 charge 800 -0.2000 charge 801 -0.0060 charge 802 0.1030 charge 803 0.0970 charge 804 0.2000 charge 805 -0.2000 charge 806 -0.0060 charge 807 0.1030 charge 808 0.0970 charge 809 0.2000 charge 810 -0.0800 charge 811 -0.0800 charge 812 -0.0800 charge 813 0.1000 charge 814 -0.2500 charge 815 0.6000 charge 816 -0.1500 charge 817 -0.0250 charge 818 -0.0450 charge 819 0.1450 charge 820 0.8880 charge 821 1.0030 charge 822 -0.6580 charge 823 -0.6340 charge 824 0.4110 charge 825 -0.4420 charge 826 0.4350 charge 827 0.2250 charge 828 0.2550 charge 829 -0.0340 charge 830 0.0030 charge 831 0.3000 charge 832 -0.0400 charge 833 -0.0575 charge 834 2.0000 charge 835 -0.0700 charge 836 0.0300 charge 837 0.1300 charge 838 -0.1300 charge 839 0.1000 charge 840 -0.6850 charge 841 0.1550 charge 842 -0.1000 charge 843 -0.4270 charge 844 0.2180 charge 845 0.6000 charge 846 -0.6000 charge 847 -0.3600 charge 848 0.0000 charge 849 0.0600 charge 850 0.1200 charge 851 0.1800 charge 852 0.0600 charge 853 0.5700 charge 854 -0.5700 charge 855 0.0000 charge 856 0.0200 charge 857 -0.0400 charge 858 0.0000 charge 859 0.0600 charge 860 -0.0700 charge 861 -0.1400 charge 862 0.1700 charge 863 0.1100 charge 864 0.1500 charge 865 0.1700 charge 866 1.0000 charge 867 0.8500 charge 868 0.7000 charge 869 0.5500 charge 870 -0.1000 charge 871 -0.4300 charge 872 -0.3700 charge 873 -0.3100 charge 874 -0.2500 charge 875 -1.0000 charge 876 -1.0000 charge 877 -1.0000 charge 878 -1.0000 charge 879 1.0000 charge 880 1.0000 charge 881 1.0000 charge 882 1.0000 charge 883 1.0000 charge 884 2.0000 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 N "N-Terminal GLY" 227 biotype 404 CA "N-Terminal GLY" 232 biotype 405 C "N-Terminal GLY" 174 biotype 406 HN "N-Terminal GLY" 230 biotype 407 O "N-Terminal GLY" 175 biotype 408 HA "N-Terminal GLY" 82 biotype 409 N "N-Terminal ALA" 227 biotype 410 CA "N-Terminal ALA" 233 biotype 411 C "N-Terminal ALA" 174 biotype 412 HN "N-Terminal ALA" 230 biotype 413 O "N-Terminal ALA" 175 biotype 414 HA "N-Terminal ALA" 82 biotype 415 N "N-Terminal VAL" 227 biotype 416 CA "N-Terminal VAL" 233 biotype 417 C "N-Terminal VAL" 174 biotype 418 HN "N-Terminal VAL" 230 biotype 419 O "N-Terminal VAL" 175 biotype 420 HA "N-Terminal VAL" 82 biotype 421 N "N-Terminal LEU" 227 biotype 422 CA "N-Terminal LEU" 233 biotype 423 C "N-Terminal LEU" 174 biotype 424 HN "N-Terminal LEU" 230 biotype 425 O "N-Terminal LEU" 175 biotype 426 HA "N-Terminal LEU" 82 biotype 427 N "N-Terminal ILE" 227 biotype 428 CA "N-Terminal ILE" 233 biotype 429 C "N-Terminal ILE" 174 biotype 430 HN "N-Terminal ILE" 230 biotype 431 O "N-Terminal ILE" 175 biotype 432 HA "N-Terminal ILE" 82 biotype 433 N "N-Terminal SER" 227 biotype 434 CA "N-Terminal SER" 233 biotype 435 C "N-Terminal SER" 174 biotype 436 HN "N-Terminal SER" 230 biotype 437 O "N-Terminal SER" 175 biotype 438 HA "N-Terminal SER" 82 biotype 439 N "N-Terminal THR" 227 biotype 440 CA "N-Terminal THR" 233 biotype 441 C "N-Terminal THR" 174 biotype 442 HN "N-Terminal THR" 230 biotype 443 O "N-Terminal THR" 175 biotype 444 HA "N-Terminal THR" 82 biotype 445 N "N-Terminal CYS (SH)" 227 biotype 446 CA "N-Terminal CYS (SH)" 233 biotype 447 C "N-Terminal CYS (SH)" 174 biotype 448 HN "N-Terminal CYS (SH)" 230 biotype 449 O "N-Terminal CYS (SH)" 175 biotype 450 HA "N-Terminal CYS (SH)" 82 biotype 451 N "N-Terminal CYX (SS)" 227 biotype 452 CA "N-Terminal CYX (SS)" 233 biotype 453 C "N-Terminal CYX (SS)" 174 biotype 454 HN "N-Terminal CYX (SS)" 230 biotype 455 O "N-Terminal CYX (SS)" 175 biotype 456 HA "N-Terminal CYX (SS)" 82 biotype 457 N "N-Terminal CYD (S-)" -1 biotype 458 CA "N-Terminal CYD (S-)" -1 biotype 459 C "N-Terminal CYD (S-)" -1 biotype 460 HN "N-Terminal CYD (S-)" -1 biotype 461 O "N-Terminal CYD (S-)" -1 biotype 462 HA "N-Terminal CYD (S-)" -1 biotype 463 N "N-Terminal PRO" 249 biotype 464 CA "N-Terminal PRO" 235 biotype 465 C "N-Terminal PRO" 174 biotype 466 HN "N-Terminal PRO" 250 biotype 467 O "N-Terminal PRO" 175 biotype 468 HA "N-Terminal PRO" 82 biotype 469 CD "N-Terminal PRO" 236 biotype 470 HD "N-Terminal PRO" 82 biotype 471 N "N-Terminal PHE" 227 biotype 472 CA "N-Terminal PHE" 233 biotype 473 C "N-Terminal PHE" 174 biotype 474 HN "N-Terminal PHE" 230 biotype 475 O "N-Terminal PHE" 175 biotype 476 HA "N-Terminal PHE" 82 biotype 477 N "N-Terminal TYR" 227 biotype 478 CA "N-Terminal TYR" 233 biotype 479 C "N-Terminal TYR" 174 biotype 480 HN "N-Terminal TYR" 230 biotype 481 O "N-Terminal TYR" 175 biotype 482 HA "N-Terminal TYR" 82 biotype 483 N "N-Terminal TYD (O-)" -1 biotype 484 CA "N-Terminal TYD (O-)" -1 biotype 485 C "N-Terminal TYD (O-)" -1 biotype 486 HN "N-Terminal TYD (O-)" -1 biotype 487 O "N-Terminal TYD (O-)" -1 biotype 488 HA "N-Terminal TYD (O-)" -1 biotype 489 N "N-Terminal TRP" 227 biotype 490 CA "N-Terminal TRP" 233 biotype 491 C "N-Terminal TRP" 174 biotype 492 HN "N-Terminal TRP" 230 biotype 493 O "N-Terminal TRP" 175 biotype 494 HA "N-Terminal TRP" 82 biotype 495 N "N-Terminal HIS (+)" 227 biotype 496 CA "N-Terminal HIS (+)" 233 biotype 497 C "N-Terminal HIS (+)" 174 biotype 498 HN "N-Terminal HIS (+)" 230 biotype 499 O "N-Terminal HIS (+)" 175 biotype 500 HA "N-Terminal HIS (+)" 82 biotype 501 N "N-Terminal HIS (HD)" 227 biotype 502 CA "N-Terminal HIS (HD)" 233 biotype 503 C "N-Terminal HIS (HD)" 174 biotype 504 HN "N-Terminal HIS (HD)" 230 biotype 505 O "N-Terminal HIS (HD)" 175 biotype 506 HA "N-Terminal HIS (HD)" 82 biotype 507 N "N-Terminal HIS (HE)" 227 biotype 508 CA "N-Terminal HIS (HE)" 233 biotype 509 C "N-Terminal HIS (HE)" 174 biotype 510 HN "N-Terminal HIS (HE)" 230 biotype 511 O "N-Terminal HIS (HE)" 175 biotype 512 HA "N-Terminal HIS (HE)" 82 biotype 513 N "N-Terminal ASP" 227 biotype 514 CA "N-Terminal ASP" 233 biotype 515 C "N-Terminal ASP" 174 biotype 516 HN "N-Terminal ASP" 230 biotype 517 O "N-Terminal ASP" 175 biotype 518 HA "N-Terminal ASP" 82 biotype 519 N "N-Terminal ASH (COOH)" -1 biotype 520 CA "N-Terminal ASH (COOH)" -1 biotype 521 C "N-Terminal ASH (COOH)" -1 biotype 522 HN "N-Terminal ASH (COOH)" -1 biotype 523 O "N-Terminal ASH (COOH)" -1 biotype 524 HA "N-Terminal ASH (COOH)" -1 biotype 525 N "N-Terminal ASN" 227 biotype 526 CA "N-Terminal ASN" 233 biotype 527 C "N-Terminal ASN" 174 biotype 528 HN "N-Terminal ASN" 230 biotype 529 O "N-Terminal ASN" 175 biotype 530 HA "N-Terminal ASN" 82 biotype 531 N "N-Terminal GLU" 227 biotype 532 CA "N-Terminal GLU" 233 biotype 533 C "N-Terminal GLU" 174 biotype 534 HN "N-Terminal GLU" 230 biotype 535 O "N-Terminal GLU" 175 biotype 536 HA "N-Terminal GLU" 82 biotype 537 N "N-Terminal GLH (COOH)" -1 biotype 538 CA "N-Terminal GLH (COOH)" -1 biotype 539 C "N-Terminal GLH (COOH)" -1 biotype 540 HN "N-Terminal GLH (COOH)" -1 biotype 541 O "N-Terminal GLH (COOH)" -1 biotype 542 HA "N-Terminal GLH (COOH)" -1 biotype 543 N "N-Terminal GLN" 227 biotype 544 CA "N-Terminal GLN" 233 biotype 545 C "N-Terminal GLN" 174 biotype 546 HN "N-Terminal GLN" 230 biotype 547 O "N-Terminal GLN" 175 biotype 548 HA "N-Terminal GLN" 82 biotype 549 N "N-Terminal MET" 227 biotype 550 CA "N-Terminal MET" 233 biotype 551 C "N-Terminal MET" 174 biotype 552 HN "N-Terminal MET" 230 biotype 553 O "N-Terminal MET" 175 biotype 554 HA "N-Terminal MET" 82 biotype 555 N "N-Terminal LYS" 227 biotype 556 CA "N-Terminal LYS" 233 biotype 557 C "N-Terminal LYS" 174 biotype 558 HN "N-Terminal LYS" 230 biotype 559 O "N-Terminal LYS" 175 biotype 560 HA "N-Terminal LYS" 82 biotype 561 N "N-Terminal LYD (NH2)" -1 biotype 562 CA "N-Terminal LYD (NH2)" -1 biotype 563 C "N-Terminal LYD (NH2)" -1 biotype 564 HN "N-Terminal LYD (NH2)" -1 biotype 565 O "N-Terminal LYD (NH2)" -1 biotype 566 HA "N-Terminal LYD (NH2)" -1 biotype 567 N "N-Terminal ARG" 227 biotype 568 CA "N-Terminal ARG" 233 biotype 569 C "N-Terminal ARG" 174 biotype 570 HN "N-Terminal ARG" 230 biotype 571 O "N-Terminal ARG" 175 biotype 572 HA "N-Terminal ARG" 82 biotype 573 N "N-Terminal ORN" 227 biotype 574 CA "N-Terminal ORN" 233 biotype 575 C "N-Terminal ORN" 174 biotype 576 HN "N-Terminal ORN" 230 biotype 577 O "N-Terminal ORN" 175 biotype 578 HA "N-Terminal ORN" 82 biotype 579 N "N-Terminal AIB" 227 biotype 580 CA "N-Terminal AIB" 234 biotype 581 C "N-Terminal AIB" 174 biotype 582 HN "N-Terminal AIB" 230 biotype 583 O "N-Terminal AIB" 175 biotype 584 N "C-Terminal GLY" 177 biotype 585 CA "C-Terminal GLY" 223 biotype 586 C "C-Terminal GLY" 210 biotype 587 HN "C-Terminal GLY" 180 biotype 588 OXT "C-Terminal GLY" 211 biotype 589 HA "C-Terminal GLY" 82 biotype 590 N "C-Terminal ALA" 177 biotype 591 CA "C-Terminal ALA" 222 biotype 592 C "C-Terminal ALA" 210 biotype 593 HN "C-Terminal ALA" 180 biotype 594 OXT "C-Terminal ALA" 211 biotype 595 HA "C-Terminal ALA" 82 biotype 596 N "C-Terminal VAL" 177 biotype 597 CA "C-Terminal VAL" 222 biotype 598 C "C-Terminal VAL" 210 biotype 599 HN "C-Terminal VAL" 180 biotype 600 OXT "C-Terminal VAL" 211 biotype 601 HA "C-Terminal VAL" 82 biotype 602 N "C-Terminal LEU" 177 biotype 603 CA "C-Terminal LEU" 222 biotype 604 C "C-Terminal LEU" 210 biotype 605 HN "C-Terminal LEU" 180 biotype 606 OXT "C-Terminal LEU" 211 biotype 607 HA "C-Terminal LEU" 82 biotype 608 N "C-Terminal ILE" 177 biotype 609 CA "C-Terminal ILE" 222 biotype 610 C "C-Terminal ILE" 210 biotype 611 HN "C-Terminal ILE" 180 biotype 612 OXT "C-Terminal ILE" 211 biotype 613 HA "C-Terminal ILE" 82 biotype 614 N "C-Terminal SER" 177 biotype 615 CA "C-Terminal SER" 222 biotype 616 C "C-Terminal SER" 210 biotype 617 HN "C-Terminal SER" 180 biotype 618 OXT "C-Terminal SER" 211 biotype 619 HA "C-Terminal SER" 82 biotype 620 N "C-Terminal THR" 177 biotype 621 CA "C-Terminal THR" 222 biotype 622 C "C-Terminal THR" 210 biotype 623 HN "C-Terminal THR" 180 biotype 624 OXT "C-Terminal THR" 211 biotype 625 HA "C-Terminal THR" 82 biotype 626 N "C-Terminal CYS (SH)" 177 biotype 627 CA "C-Terminal CYS (SH)" 222 biotype 628 C "C-Terminal CYS (SH)" 210 biotype 629 HN "C-Terminal CYS (SH)" 180 biotype 630 OXT "C-Terminal CYS (SH)" 211 biotype 631 HA "C-Terminal CYS (SH)" 82 biotype 632 N "C-Terminal CYX (SS)" 177 biotype 633 CA "C-Terminal CYX (SS)" 222 biotype 634 C "C-Terminal CYX (SS)" 210 biotype 635 HN "C-Terminal CYX (SS)" 180 biotype 636 OXT "C-Terminal CYX (SS)" 211 biotype 637 HA "C-Terminal CYX (SS)" 82 biotype 638 N "C-Terminal CYD (S-)" -1 biotype 639 CA "C-Terminal CYD (S-)" -1 biotype 640 C "C-Terminal CYD (S-)" -1 biotype 641 HN "C-Terminal CYD (S-)" -1 biotype 642 OXT "C-Terminal CYD (S-)" -1 biotype 643 HA "C-Terminal CYD (S-)" -1 biotype 644 N "C-Terminal PRO" 178 biotype 645 CA "C-Terminal PRO" 225 biotype 646 C "C-Terminal PRO" 210 biotype 647 OXT "C-Terminal PRO" 211 biotype 648 HA "C-Terminal PRO" 82 biotype 649 N "C-Terminal PHE" 177 biotype 650 CA "C-Terminal PHE" 222 biotype 651 C "C-Terminal PHE" 210 biotype 652 HN "C-Terminal PHE" 180 biotype 653 OXT "C-Terminal PHE" 211 biotype 654 HA "C-Terminal PHE" 82 biotype 655 N "C-Terminal TYR" 177 biotype 656 CA "C-Terminal TYR" 222 biotype 657 C "C-Terminal TYR" 210 biotype 658 HN "C-Terminal TYR" 180 biotype 659 OXT "C-Terminal TYR" 211 biotype 660 HA "C-Terminal TYR" 82 biotype 661 N "C-Terminal TYD (O-)" -1 biotype 662 CA "C-Terminal TYD (O-)" -1 biotype 663 C "C-Terminal TYD (O-)" -1 biotype 664 HN "C-Terminal TYD (O-)" -1 biotype 665 OXT "C-Terminal TYD (O-)" -1 biotype 666 HA "C-Terminal TYD (O-)" -1 biotype 667 N "C-Terminal TRP" 177 biotype 668 CA "C-Terminal TRP" 222 biotype 669 C "C-Terminal TRP" 210 biotype 670 HN "C-Terminal TRP" 180 biotype 671 OXT "C-Terminal TRP" 211 biotype 672 HA "C-Terminal TRP" 82 biotype 673 N "C-Terminal HIS (+)" 177 biotype 674 CA "C-Terminal HIS (+)" 222 biotype 675 C "C-Terminal HIS (+)" 210 biotype 676 HN "C-Terminal HIS (+)" 180 biotype 677 OXT "C-Terminal HIS (+)" 211 biotype 678 HA "C-Terminal HIS (+)" 82 biotype 679 N "C-Terminal HIS (HD)" 177 biotype 680 CA "C-Terminal HIS (HD)" 222 biotype 681 C "C-Terminal HIS (HD)" 210 biotype 682 HN "C-Terminal HIS (HD)" 180 biotype 683 OXT "C-Terminal HIS (HD)" 211 biotype 684 HA "C-Terminal HIS (HD)" 82 biotype 685 N "C-Terminal HIS (HE)" 177 biotype 686 CA "C-Terminal HIS (HE)" 222 biotype 687 C "C-Terminal HIS (HE)" 210 biotype 688 HN "C-Terminal HIS (HE)" 180 biotype 689 OXT "C-Terminal HIS (HE)" 211 biotype 690 HA "C-Terminal HIS (HE)" 82 biotype 691 N "C-Terminal ASP" 177 biotype 692 CA "C-Terminal ASP" 222 biotype 693 C "C-Terminal ASP" 210 biotype 694 HN "C-Terminal ASP" 180 biotype 695 OXT "C-Terminal ASP" 211 biotype 696 HA "C-Terminal ASP" 82 biotype 697 N "C-Terminal ASH (COOH)" -1 biotype 698 CA "C-Terminal ASH (COOH)" -1 biotype 699 C "C-Terminal ASH (COOH)" -1 biotype 700 HN "C-Terminal ASH (COOH)" -1 biotype 701 OXT "C-Terminal ASH (COOH)" -1 biotype 702 HA "C-Terminal ASH (COOH)" -1 biotype 703 N "C-Terminal ASN" 177 biotype 704 CA "C-Terminal ASN" 222 biotype 705 C "C-Terminal ASN" 210 biotype 706 HN "C-Terminal ASN" 180 biotype 707 OXT "C-Terminal ASN" 211 biotype 708 HA "C-Terminal ASN" 82 biotype 709 N "C-Terminal GLU" 177 biotype 710 CA "C-Terminal GLU" 222 biotype 711 C "C-Terminal GLU" 210 biotype 712 HN "C-Terminal GLU" 180 biotype 713 OXT "C-Terminal GLU" 211 biotype 714 HA "C-Terminal GLU" 82 biotype 715 N "C-Terminal GLH (COOH)" -1 biotype 716 CA "C-Terminal GLH (COOH)" -1 biotype 717 C "C-Terminal GLH (COOH)" -1 biotype 718 HN "C-Terminal GLH (COOH)" -1 biotype 719 OXT "C-Terminal GLH (COOH)" -1 biotype 720 HA "C-Terminal GLH (COOH)" -1 biotype 721 N "C-Terminal GLN" 177 biotype 722 CA "C-Terminal GLN" 222 biotype 723 C "C-Terminal GLN" 210 biotype 724 HN "C-Terminal GLN" 180 biotype 725 OXT "C-Terminal GLN" 211 biotype 726 HA "C-Terminal GLN" 82 biotype 727 N "C-Terminal MET" 177 biotype 728 CA "C-Terminal MET" 222 biotype 729 C "C-Terminal MET" 210 biotype 730 HN "C-Terminal MET" 180 biotype 731 OXT "C-Terminal MET" 211 biotype 732 HA "C-Terminal MET" 82 biotype 733 N "C-Terminal LYS" 177 biotype 734 CA "C-Terminal LYS" 222 biotype 735 C "C-Terminal LYS" 210 biotype 736 HN "C-Terminal LYS" 180 biotype 737 OXT "C-Terminal LYS" 211 biotype 738 HA "C-Terminal LYS" 82 biotype 739 N "C-Terminal LYD (NH2)" -1 biotype 740 CA "C-Terminal LYD (NH2)" -1 biotype 741 C "C-Terminal LYD (NH2)" -1 biotype 742 HN "C-Terminal LYD (NH2)" -1 biotype 743 OXT "C-Terminal LYD (NH2)" -1 biotype 744 HA "C-Terminal LYD (NH2)" -1 biotype 745 N "C-Terminal ARG" 177 biotype 746 CA "C-Terminal ARG" 222 biotype 747 C "C-Terminal ARG" 210 biotype 748 HN "C-Terminal ARG" 180 biotype 749 OXT "C-Terminal ARG" 211 biotype 750 HA "C-Terminal ARG" 82 biotype 751 N "C-Terminal ORN" 177 biotype 752 CA "C-Terminal ORN" 222 biotype 753 C "C-Terminal ORN" 210 biotype 754 HN "C-Terminal ORN" 180 biotype 755 OXT "C-Terminal ORN" 211 biotype 756 HA "C-Terminal ORN" 82 biotype 757 N "C-Terminal AIB" 177 biotype 758 CA "C-Terminal AIB" 224 biotype 759 C "C-Terminal AIB" 210 biotype 760 HN "C-Terminal AIB" 180 biotype 761 OXT "C-Terminal AIB" 211 biotype 762 N "Deprotonated N-Terminus" -1 biotype 763 H "Deprotonated N-Terminus" -1 biotype 764 C "Formyl N-Terminus" 174 biotype 765 H "Formyl N-Terminus" 218 biotype 766 O "Formyl N-Terminus" 175 biotype 767 CH3 "Acetyl N-Terminus" 77 biotype 768 H "Acetyl N-Terminus" 82 biotype 769 C "Acetyl N-Terminus" 174 biotype 770 O "Acetyl N-Terminus" 175 biotype 771 C "Protonated C-Terminus" -1 biotype 772 O "Protonated C-Terminus" -1 biotype 773 OH "Protonated C-Terminus" -1 biotype 774 HO "Protonated C-Terminus" -1 biotype 775 N "Amide C-Terminus" 176 biotype 776 HN "Amide C-Terminus" 179 biotype 777 N "N-MeAmide C-Terminus" 177 biotype 778 HN "N-MeAmide C-Terminus" 180 biotype 779 CH3 "N-MeAmide C-Terminus" 181 biotype 780 H "N-MeAmide C-Terminus" 82 biotype 2001 O "Water" 53 biotype 2002 H "Water" 54 biotype 2004 NA "Sodium Ion" 346 biotype 2005 K "Potassium Ion" 347 biotype 2008 MG "Magnesium Ion" 350 biotype 2009 CA "Calcium Ion" 351 biotype 2013 CL "Chloride Ion" 341