############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield OPLS-AA vdwindex TYPE vdwtype LENNARD-JONES radiusrule GEOMETRIC radiustype SIGMA radiussize DIAMETER epsilonrule GEOMETRIC torsionunit 0.5 imptorunit 0.5 vdw-14-scale 2.0 chg-14-scale 2.0 electric 332.06 dielectric 1.0 ############################# ## ## ## Literature References ## ## ## ############################# The parameters supplied with Tinker are from "OPLS All-Atom Parameters for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as provided by W. L. Jorgensen, Yale University during June 2009. These parameters are taken from those distributed with BOSS Version 4.8. Note that "atom type" numbers and not "atom class" numbers are used to index van der Waals parameters, see the "vdwindex" keyword above The atom types with (UA) in the description are "united atom" values, ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their attached atoms. All other parameters are "all-atom", OPLS-AA, including explicit hydrogen atoms. ############################# ## ## ## Atom Type Definitions ## ## ## ############################# atom 1 1 F "Fluoride -CH2-F (UA)" 9 18.998 1 atom 2 2 C2 "Fluoride -CH2-F (UA)" 6 14.027 2 atom 3 3 C "Acetic Acid -COOH (UA)" 6 12.011 3 atom 4 4 O "Acetic Acid >C=O (UA)" 8 15.999 1 atom 5 5 OH "Acetic Acid -OH (UA)" 8 15.999 2 atom 6 6 C3 "Acetic Acid CH3- (UA)" 6 15.035 1 atom 7 7 HO "Acetic Acid -OH (UA)" 1 1.008 1 atom 8 8 C4 "Methane CH4 (UA)" 6 16.043 0 atom 9 6 C3 "Ethane CH3- (UA)" 6 15.035 1 atom 10 6 C3 "N-Alkane CH3- (UA)" 6 15.035 1 atom 11 6 C3 "Isobutane CH3- (UA)" 6 15.035 1 atom 12 6 C3 "Neopentane CH3- (UA)" 6 15.035 1 atom 13 2 C2 "Alkanes -CH2- (UA)" 6 14.027 2 atom 14 9 C9 "1-Alkene CH2= (UA)" 6 14.027 1 atom 15 10 CH "Isobutane CH (UA)" 6 13.019 3 atom 16 11 C8 "2-Alkene -CH= (UA)" 6 13.019 2 atom 17 12 CD "Aromatic CH (UA)" 6 13.019 2 atom 18 13 CT "Neopentane C (UA)" 6 12.011 4 atom 19 14 C7 "Isobutene >C= (UA)" 6 12.011 3 atom 20 5 OH "Alcohol OH (UA)" 8 15.999 2 atom 21 7 HO "Alcohol OH (UA)" 1 1.008 1 atom 22 6 C3 "Methanol CH3- (UA)" 6 15.035 1 atom 23 2 C2 "Ethanol -CH2OH (UA)" 6 14.027 2 atom 24 15 SH "Hydrogen Sulfide H2S" 16 32.060 2 atom 25 15 SH "Alkyl Sulfide RSH (UA)" 16 32.060 2 atom 26 16 S "Thioether RSR (UA)" 16 32.060 2 atom 27 16 S "Disulfide RSSR (UA)" 16 32.060 2 atom 28 17 HS "Hydrogen Sulfide H2S" 1 1.008 1 atom 29 17 HS "Alkyl Sulfide RSH (UA)" 1 1.008 1 atom 30 6 C3 "Methyl Sulfide CH3 (UA)" 6 15.035 1 atom 31 2 C2 "Alkyl Sulfide CH2 (UA)" 6 14.027 2 atom 32 6 C3 "Thioether CH3 (UA)" 6 15.035 1 atom 33 2 C2 "Thioether CH2 (UA)" 6 14.027 2 atom 34 6 C3 "Disulfide CH3 (UA)" 6 15.035 1 atom 35 2 C2 "Disulfide CH2 (UA)" 6 14.027 2 atom 36 18 NZ "Acetonitrile -CN (UA)" 7 14.007 1 atom 37 19 CZ "Acetonitrile -CN (UA)" 6 12.011 2 atom 38 6 C3 "Acetonitrile CH3 (UA)" 6 15.035 1 atom 39 10 CH "Isopropanol >CHOH (UA)" 6 13.019 3 atom 40 13 CT "t-Butanol COH (UA)" 6 12.011 4 atom 41 20 OS "Ether ROR (UA)" 8 15.999 2 atom 42 6 C3 "Ether CH3-OR (UA)" 6 15.035 1 atom 43 2 C2 "Ether -CH2-OR (UA)" 6 14.027 2 atom 44 2 C2 "Methylene Chloride (UA)" 6 14.027 2 atom 45 21 Cl "Methylene Chloride (UA)" 17 35.453 1 atom 46 10 CH "Chloroform CHCl3 (UA)" 6 12.011 3 atom 47 21 Cl "Chloroform CHCl3 (UA)" 17 35.453 1 atom 48 13 CT "Carbon Tetrachloride" 6 12.011 4 atom 49 21 Cl "Carbon Tetrachloride" 17 35.453 1 atom 50 22 SZ "DMSO >S=O (UA)" 16 32.060 3 atom 51 23 OY "DMSO >S=O (UA)" 8 15.999 1 atom 52 6 C3 "DMSO CH3- (UA)" 6 15.035 1 atom 53 4 O "DMF C=O (UA)" 8 15.999 1 atom 54 24 N "DMF CON< (UA)" 7 14.007 3 atom 55 3 C "DMF C=O (UA)" 6 12.011 3 atom 56 6 C3 "DMF CH3- (UA)" 6 15.035 1 atom 57 25 DM "Dummy Atom" 0 1.000 0 atom 58 26 He "Helium Atom" 2 4.003 0 atom 59 27 Ne "Neon Atom" 10 20.179 0 atom 60 28 Ar "Argon Atom" 18 39.948 0 atom 61 29 Kr "Krypton Atom" 36 83.800 0 atom 62 30 Xe "Xenon Atom" 54 131.300 0 atom 63 31 OW "TIP3P Water O" 8 15.999 2 atom 64 32 HW "TIP3P Water H" 1 1.008 1 atom 65 31 OW "TIP4P Water O" 8 15.999 3 atom 66 32 HW "TIP4P Water H" 1 1.008 1 atom 67 33 M "TIP4P Water M" 0 0.000 1 atom 68 34 OW "TIP3F Water O" 8 15.999 2 atom 69 35 HW "TIP3F Water H" 1 1.008 1 atom 70 36 OW "TIP4F Water O" 8 15.999 3 atom 71 37 HW "TIP4F Water H" 1 1.008 1 atom 72 38 M "TIP4F Water M" 0 0.000 1 atom 73 39 OW "TIP5P Water O" 8 15.999 4 atom 74 40 HW "TIP5P Water H" 1 1.008 1 atom 75 41 LP "TIP5P Water LP" 0 0.000 1 atom 76 42 OW "SPC Water O" 8 15.999 2 atom 77 43 HW "SPC Water H" 1 1.008 1 atom 78 44 NT "Ammonia NH3" 7 14.007 3 atom 79 45 H "Ammonia NH3" 1 1.008 1 atom 80 13 CT "Alkane CH3-" 6 12.011 4 atom 81 13 CT "Alkane -CH2-" 6 12.011 4 atom 82 13 CT "Alkane >CH-" 6 12.011 4 atom 83 13 CT "Methane CH4" 6 12.011 4 atom 84 13 CT "Alkane >C<" 6 12.011 4 atom 85 46 HC "Alkane H-C" 1 1.008 1 atom 86 47 CM "Alkene R2-C=" 6 12.011 3 atom 87 47 CM "Alkene RH-C=" 6 12.011 3 atom 88 47 CM "Alkene H2-C=" 6 12.011 3 atom 89 46 HC "Alkene H-C=" 1 1.008 1 atom 90 48 CA "Aromatic C" 6 12.011 3 atom 91 49 HA "Aromatic H-C" 1 1.008 1 atom 92 48 CA "Naphthalene Fusion C" 6 12.011 3 atom 93 13 CT "Ethyl Benzene CH3-" 6 12.011 4 atom 94 13 CT "Ethyl Benzene -CH2-" 6 12.011 4 atom 95 50 C= "Diene =CH-CH=" 6 12.011 3 atom 96 5 OH "Alcohol -OH" 8 15.999 2 atom 97 7 HO "Alcohol -OH" 1 1.008 1 atom 98 46 HC "Methanol CH3-" 1 1.008 1 atom 99 13 CT "Alcohol CH3OH & RCH2OH" 6 12.011 4 atom 100 13 CT "Alcohol R2CHOH" 6 12.011 4 atom 101 13 CT "Alcohol R3COH" 6 12.011 4 atom 102 13 CT "Trifluoroethanol -CH2-" 6 12.011 4 atom 103 13 CT "Trifluoroethanol CF3-" 6 12.011 4 atom 104 5 OH "Trifluoroethanol -OH" 8 15.999 2 atom 105 7 HO "Trifluoroethanol -OH" 1 1.008 1 atom 106 1 F "Trifluoroethanol F" 9 18.998 1 atom 107 46 HC "Trifluoroethanol -CH2-" 1 1.008 1 atom 108 48 CA "Phenol C-OH" 6 12.011 3 atom 109 5 OH "Phenol -OH" 8 15.999 2 atom 110 7 HO "Phenol -OH" 1 1.008 1 atom 111 5 OH "Diol -OH" 8 15.999 2 atom 112 7 HO "Diol -OH" 1 1.008 1 atom 113 5 OH "Triol -OH" 8 15.999 2 atom 114 7 HO "Triol -OH" 1 1.008 1 atom 115 13 CT "Diol & Triol -CH2OH" 6 12.011 4 atom 116 13 CT "Diol & Triol -CHROH" 6 12.011 4 atom 117 13 CT "Diol & Triol -CR2OH" 6 12.011 4 atom 118 46 HC "Diol & Triol H-COH" 1 1.008 1 atom 119 20 OS "Diphenyl Ether" 8 15.999 2 atom 120 50 C= "Diene =CR-CR=" 6 12.011 3 atom 121 20 OS "Anisole -OCH3" 8 15.999 2 atom 122 20 OS "Dialkyl Ether -O-" 8 15.999 2 atom 123 13 CT "Methyl Ether CH3OR" 6 12.011 4 atom 124 13 CT "Ethyl Ether -CH2OR" 6 12.011 4 atom 125 13 CT "Isopropyl Ether >CHOR" 6 12.011 4 atom 126 13 CT "t-Butyl Ether COR" 6 12.011 4 atom 127 46 HC "Alkyl Ether H-COR" 1 1.008 1 atom 128 20 OS "Acetal RO-CR2OX" 8 15.999 2 atom 129 5 OH "Hemiacetal -OH" 8 15.999 2 atom 130 7 HO "Hemiacetal -OH" 1 1.008 1 atom 131 51 CO "Acetal RO-CH2-OR" 6 12.011 4 atom 132 46 HC "Acetal RO-CH2-OR" 1 1.008 1 atom 133 51 CO "Hemiacetal RO-CH2-OH" 6 12.011 4 atom 134 46 HC "Hemiacetal RO-CH2-OH" 1 1.008 1 atom 135 51 CO "Acetal RO-CHR-OR" 6 12.011 4 atom 136 46 HC "Acetal RO-CHR-OR" 1 1.008 1 atom 137 51 CO "Hemiacetal RO-CHR-OH" 6 12.011 4 atom 138 46 HC "Hemiacetal RO-CHR-OH" 1 1.008 1 atom 139 51 CO "Acetal RO-CR2-OR" 6 12.011 4 atom 140 51 CO "Hemiacetal RO-CR2-OH" 6 12.011 4 atom 141 48 CA "Anisole C-OCH3" 6 12.011 3 atom 142 15 SH "Thiol -SH" 16 32.060 2 atom 143 15 SH "Hydrogen Sulfide H2S" 16 32.060 2 atom 144 16 S "Sulfide -S-" 16 32.060 2 atom 145 16 S "Disulfide -S-S-" 16 32.060 2 atom 146 17 HS "Thiol -SH" 1 1.008 1 atom 147 17 HS "Hydrogen Sulfide H2S" 1 1.008 1 atom 148 13 CT "Thiol -CH2-SH" 6 12.011 4 atom 149 13 CT "Thiol >CH-SH" 6 12.011 4 atom 150 13 CT "Thiol C-SH" 6 12.011 4 atom 151 13 CT "Methyl Sulfide CH3-SR" 6 12.011 4 atom 152 13 CT "Sulfide RCH2-SR" 6 12.011 4 atom 153 13 CT "Sulfide R2CH-SR" 6 12.011 4 atom 154 13 CT "Sulfide R3C-SR" 6 12.011 4 atom 155 13 CT "Disulfide CH3-S-SR" 6 12.011 4 atom 156 13 CT "Disulfide RCH2-S-SR" 6 12.011 4 atom 157 13 CT "Disulfide R2CH-S-SR" 6 12.011 4 atom 158 13 CT "Disulfide R3C-S-SR" 6 12.011 4 atom 159 13 CT "Methanethiol CH3-SH" 6 12.011 4 atom 160 13 CT "Benzyl Alcohol -CH2OH" 6 12.011 4 atom 161 13 CT "Benzyl Alcohol -CHROH" 6 12.011 4 atom 162 13 CT "Benzyl Alcohol -CR2OH" 6 12.011 4 atom 163 48 CA "Benzyl Alcohol/Nitrile" 6 12.011 3 atom 164 16 S "Thioanisole -SCH3" 16 32.060 2 atom 165 13 CT "RCH2-NH2 & GLY CA" 6 12.011 4 atom 166 13 CT "RCHR-NH2 & ALA CA" 6 12.011 4 atom 167 13 CT "R3C-NH2 & AIB CA" 6 12.011 4 atom 168 21 Cl "Chloroalkene Cl-CH=" 17 35.453 1 atom 169 47 CM "Chloroalkene Cl-CH=" 6 12.011 3 atom 170 48 CA "Thioanisole C-SCH3" 6 12.011 3 atom 171 13 CT "Amide -NH-CHR2" 6 12.011 4 atom 172 13 CT "Amide -NH-CR3" 6 12.011 4 atom 173 3 C "Benzophenone C=O" 6 12.011 3 atom 174 3 C "Benzaldehyde C=O" 6 12.011 3 atom 175 3 C "Acetophenone C=O" 6 12.011 3 atom 176 3 C "Benzamide C=O" 6 12.011 3 atom 177 3 C "Amide C=O" 6 12.011 3 atom 178 4 O "Amide C=O" 8 15.999 1 atom 179 24 N "Amide -CO-NH2" 7 14.007 3 atom 180 24 N "Amide -CO-NHR" 7 14.007 3 atom 181 24 N "Amide -CO-NR2" 7 14.007 3 atom 182 45 H "Amide -CO-NH2" 1 1.008 1 atom 183 45 H "Amide -CO-NHR" 1 1.008 1 atom 184 13 CT "Amide -NH-CH3" 6 12.011 4 atom 185 13 CT "Amide -NR-CH3" 6 12.011 4 atom 186 13 CT "Amide -NH-CH2R" 6 12.011 4 atom 187 13 CT "Amide -NR-CH2R & PRO CD" 6 12.011 4 atom 188 13 CT "Amide -NR-CHR2 & PRO CA" 6 12.011 4 atom 189 3 C "Urea C=O" 6 12.011 3 atom 190 4 O "Urea C=O" 8 15.999 1 atom 191 24 N "Urea -NH2" 7 14.007 3 atom 192 45 H "Urea -NH2" 1 1.008 1 atom 193 24 N "Imide -NH-" 7 14.007 3 atom 194 3 C "Imide C=O" 6 12.011 3 atom 195 4 O "Imide C=O" 8 15.999 1 atom 196 45 H "Imide -NH-" 1 1.008 1 atom 197 46 HC "Formimide H-C=O" 1 1.008 1 atom 198 13 CT "Imide CH3-CONHCO-" 6 12.011 4 atom 199 13 CT "Imide -CH2-CONHCO-" 6 12.011 4 atom 200 13 CT "Imide >CH-CONHCO-" 6 12.011 4 atom 201 13 CT "Imide C-CONHCO-" 6 12.011 4 atom 202 48 CA "Benzonitrile C-CN" 6 12.011 3 atom 203 19 CZ "Benzonitrile -CN" 6 12.011 2 atom 204 18 NZ "Benzonitrile -CN" 7 14.007 1 atom 205 48 CA "Chlorobenzene C-Cl" 6 12.011 3 atom 206 21 Cl "Chlorobenzene C-Cl" 17 35.453 1 atom 207 24 N "N-Phenylacetamide N" 7 14.007 3 atom 208 48 CA "N-Phenylacetamide N-CA" 6 12.011 3 atom 209 3 C "Carboxylic Acid -COOH" 6 12.011 3 atom 210 4 O "Carboxylic Acid C=O" 8 15.999 1 atom 211 5 OH "Carboxylic Acid -OH" 8 15.999 2 atom 212 7 HO "Carboxylic Acid -COOH" 1 1.008 1 atom 213 3 C "Carboxylate COO-" 6 12.011 3 atom 214 52 O2 "Carboxylate COO-" 8 15.999 1 atom 215 13 CT "Carboxylate CH3-COO-" 6 12.011 4 atom 216 13 CT "Carboxylate RCH2-COO-" 6 12.011 4 atom 217 13 CT "Carboxylate R2CH-COO-" 6 12.011 4 atom 218 13 CT "Carboxylate R3C-COO-" 6 12.011 4 atom 219 3 C "Aldehyde/Acyl Halide C=O" 6 12.011 3 atom 220 4 O "Aldehyde/Acyl Halide C=O" 8 15.999 1 atom 221 46 HC "Aldehyde/Formamide H-C=O" 1 1.008 1 atom 222 3 C "Ketone C=O" 6 12.011 3 atom 223 4 O "Ketone C=O" 8 15.999 1 atom 224 46 HC "Acyl H-C-COX" 1 1.008 1 atom 225 13 CT "C-Terminal ALA CA" 6 12.011 4 atom 226 13 CT "C-Terminal GLY CA" 6 12.011 4 atom 227 13 CT "C-Terminal AIB CA" 6 12.011 4 atom 228 13 CT "C-Terminal PRO CA" 6 12.011 4 atom 229 53 N3 "Ammonium NH4+" 7 14.007 4 atom 230 53 N3 "Ammonium RNH3+" 7 14.007 4 atom 231 53 N3 "Ammonium R4N+" 7 14.007 4 atom 232 54 H3 "Ammonium NH4+" 1 1.008 1 atom 233 54 H3 "Ammonium RNH3+" 1 1.008 1 atom 234 13 CT "Ammonium CH3-NH3+" 6 12.011 4 atom 235 13 CT "CH3NH3+/N-Term GLY CA" 6 12.011 4 atom 236 13 CT "RCH2NH3+/N-Term ALA CA" 6 12.011 4 atom 237 13 CT "R3C-NH3+/N-Term AIB CA" 6 12.011 4 atom 238 13 CT "N-Terminal PRO CA" 6 12.011 4 atom 239 13 CT "N-Terminal PRO CD" 6 12.011 4 atom 240 13 CT "Ammonium CH3-NH2R+" 6 12.011 4 atom 241 13 CT "GLY Zwitterion CA" 6 12.011 4 atom 242 13 CT "ALA Zwitterion CA" 6 12.011 4 atom 243 55 N2 "Guanidinium -NH2" 7 14.007 3 atom 244 54 H3 "Guanidinium -NH2" 1 1.008 1 atom 245 48 CA "Guanidinium C+" 6 12.011 3 atom 246 55 N2 "Guanidinium -NHR" 7 14.007 3 atom 247 54 H3 "Guanidinium -NHR" 1 1.008 1 atom 248 13 CT "Me Guanidinium CH3-" 6 12.011 4 atom 249 13 CT "Et Guanidinium CH3-" 6 12.011 4 atom 250 13 CT "Et Guan -CH2- & ARG CD" 6 12.011 4 atom 251 13 CT "Pr Guan -CH2- & ARG CG" 6 12.011 4 atom 252 53 N3 "Ammonium R2NH2+" 7 14.007 4 atom 253 54 H3 "Ammonium R2NH2+" 1 1.008 1 atom 254 56 NC "Diaminopyridine N1" 7 14.007 2 atom 255 48 CA "Diaminopyridine C2" 6 12.011 3 atom 256 55 N2 "Diaminopyridine -NH2" 7 14.007 3 atom 257 45 H "Diaminopyridine -NH2" 1 1.008 3 atom 258 48 CA "Diaminopyridine C3" 6 12.011 3 atom 259 49 HA "Diaminopyridine H3" 1 1.008 1 atom 260 48 CA "Diaminopyridine C4" 6 12.011 3 atom 261 49 HA "Diaminopyridine H4" 1 1.008 1 atom 262 57 NA "Uracil & Thymine N1" 7 14.007 3 atom 263 3 C "Uracil & Thymine C2" 6 12.011 3 atom 264 57 NA "Uracil & Thymine N3" 7 14.007 3 atom 265 3 C "Uracil & Thymine C4" 6 12.011 3 atom 266 47 CM "Uracil & Thymine C5" 6 12.011 3 atom 267 47 CM "Uracil & Thymine C6" 6 12.011 3 atom 268 45 H "Uracil & Thymine HN1" 1 1.008 1 atom 269 4 O "Uracil & Thymine O2" 8 15.999 1 atom 270 45 H "Uracil & Thymine HN3" 1 1.008 1 atom 271 4 O "Uracil & Thymine O4" 8 15.999 1 atom 272 46 HC "Uracil & Thymine HC5" 1 1.008 1 atom 273 46 HC "Uracil & Thymine HC6" 1 1.008 1 atom 274 13 CT "Thymine CH3-" 6 12.011 4 atom 275 46 HC "Thymine CH3-" 1 1.008 1 atom 276 57 NA "Cytosine N1" 7 14.007 3 atom 277 3 C "Cytosine C2" 6 12.011 3 atom 278 56 NC "Cytosine N3" 7 14.007 2 atom 279 48 CA "Cytosine C4" 6 12.011 3 atom 280 47 CM "Cytosine C5" 6 12.011 3 atom 281 47 CM "Cytosine C6" 6 12.011 3 atom 282 45 H "Cytosine HN1" 1 1.008 1 atom 283 4 O "Cytosine O2" 8 15.999 1 atom 284 55 N2 "Cytosine NH2-" 7 14.007 3 atom 285 45 H "Cytosine NH2- (N3)" 1 1.008 1 atom 286 45 H "Cytosine NH2- (C5)" 1 1.008 1 atom 287 46 HC "Cytosine HC5" 1 1.008 1 atom 288 58 H4 "Cytosine HC6" 1 1.008 1 atom 289 56 NC "Adenine N1" 7 14.007 2 atom 290 59 CQ "Adenine C2" 6 12.011 3 atom 291 56 NC "Adenine N3" 7 14.007 2 atom 292 60 CB "Adenine C4" 6 12.011 3 atom 293 60 CB "Adenine C5" 6 12.011 3 atom 294 48 CA "Adenine C6" 6 12.011 3 atom 295 61 NB "Adenine & Guanine N7" 7 14.007 2 atom 296 62 CK "Adenine & Guanine C8" 6 12.011 3 atom 297 57 NA "Adenine & Guanine N9" 7 14.007 2 atom 298 63 H5 "Adenine HC2" 1 1.008 1 atom 299 55 N2 "Adenine NH2-" 7 14.007 3 atom 300 45 H "Adenine NH2- (N1)" 1 1.008 1 atom 301 45 H "Adenine NH2- (C5)" 1 1.008 1 atom 302 63 H5 "Adenine & Guanine HC8" 1 1.008 1 atom 303 45 H "Adenine & Guanine HN9" 1 1.008 1 atom 304 57 NA "Guanine N1" 7 14.007 3 atom 305 48 CA "Guanine C2" 6 12.011 3 atom 306 56 NC "Guanine N3" 7 14.007 2 atom 307 60 CB "Guanine C4" 6 12.011 3 atom 308 60 CB "Guanine C5" 6 12.011 3 atom 309 3 C "Guanine C6" 6 12.011 3 atom 310 45 H "Guanine HN1" 1 1.008 1 atom 311 55 N2 "Guanine NH2-" 7 14.007 3 atom 312 45 H "Guanine NH2-" 1 1.008 1 atom 313 4 O "Guanine O6" 8 15.999 1 atom 314 13 CT "9-Me A & 9-Me-G CH3-" 6 12.011 4 atom 315 46 HC "9-Me-A & 9-Me-G CH3-" 1 1.008 1 atom 316 13 CT "1-Me-U & 1-Me-T CH3-" 6 12.011 4 atom 317 46 HC "1-Me-U & 1-Me-T CH3-" 1 1.008 1 atom 318 13 CT "1-Me-Cytosine CH3-" 6 12.011 4 atom 319 46 HC "1-Me-Cytosine CH3-" 1 1.008 1 atom 320 57 NA "CytosineH+ N1" 7 14.007 3 atom 321 3 C "CytosineH+ C2" 6 12.011 3 atom 322 57 NA "CytosineH+ N3" 7 14.007 3 atom 323 48 CA "CytosineH+ C4" 6 12.011 3 atom 324 47 CM "CytosineH+ C5" 6 12.011 3 atom 325 47 CM "CytosineH+ C6" 6 12.011 3 atom 326 45 H "CytosineH+ HN1" 1 1.008 1 atom 327 4 O "CytosineH+ O2" 8 15.999 1 atom 328 45 H "CytosineH+ HN3" 1 1.008 1 atom 329 55 N2 "CytosineH+ NH2-" 7 14.007 3 atom 330 45 H "CytosineH+ NH2- (N3)" 1 1.008 1 atom 331 45 H "CytosineH+ NH2- (C5)" 1 1.008 1 atom 332 49 HA "CytosineH+ HC5" 1 1.008 1 atom 333 58 H4 "CytosineH+ HC6" 1 1.008 1 atom 334 13 CT "1-Me-CytosineH+ CH3-" 6 12.011 4 atom 335 46 HC "1-Me-CytosineH+ CH3-" 1 1.008 1 atom 336 64 P "DiMePhosphate P (UA)" 15 30.974 4 atom 337 52 O2 "DiMePhosphate O=P-O (UA)" 8 15.999 1 atom 338 20 OS "DiMePhosphate CH3-O (UA)" 8 15.999 2 atom 339 13 CT "DiMePhosphate CH3-O (UA)" 6 15.035 1 atom 340 47 CM "Trifluorothymine CF3-" 6 12.011 4 atom 341 21 Cl "Chloroalkene Cl2-C=" 17 35.453 1 atom 342 47 CM "Chloroalkene Cl2-C=" 6 12.011 3 atom 343 1 F "Fluoride Ion F-" 9 18.998 0 atom 344 21 Cl "Chloride Ion Cl-" 17 35.453 0 atom 345 65 Br "Bromide Ion Br-" 35 79.904 0 atom 346 66 I "Iodide Ion I-" 53 126.905 0 atom 347 67 N4 "Ammonium Ion NH4+ (UA)" 7 18.039 0 atom 348 68 Li "Lithium Ion Li+" 3 6.941 0 atom 349 69 Na "Sodium Ion Na+" 11 22.990 0 atom 350 70 K "Potassium Ion K+" 19 39.098 0 atom 351 71 Rb "Rubidium Ion Rb+" 37 85.468 0 atom 352 72 Cs "Cesium Ion Cs+" 55 132.905 0 atom 353 73 Mg "Magnesium Ion Mg+2" 12 24.305 0 atom 354 74 Ca "Calcium Ion Ca+2" 20 40.080 0 atom 355 75 Sr "Strontium Ion Sr+2" 38 87.620 0 atom 356 76 Ba "Barium Ion Ba+2" 56 137.330 0 atom 357 6 C3 "Methyl Thiolate CH3S-" 6 12.011 4 atom 358 46 HC "Methyl Thiolate CH3S-" 1 1.008 1 atom 359 15 SH "Methyl Thiolate CH3S-" 16 32.060 1 atom 360 6 C3 "Methoxide CH3O-" 6 12.011 4 atom 361 46 HC "Methoxide CH3O-" 1 1.008 1 atom 362 5 OH "Methoxide CH3O-" 8 15.999 1 atom 363 13 CT "Nitrile Anion CNCH2-" 6 12.011 3 atom 364 46 HC "Nitrile Anion CNCH2-" 1 1.008 1 atom 365 19 CZ "Nitrile Anion CNCH2-" 6 12.011 2 atom 366 18 NZ "Nitrile Anion CNCH2-" 7 14.007 1 atom 367 6 C3 "Me Amine Anion CH3NH-" 6 12.011 4 atom 368 46 HC "Me Amine Anion CH3NH-" 1 1.008 1 atom 369 53 N3 "Me Amine Anion CH3NH-" 7 14.007 2 atom 370 45 H "Methyl Amine Anion" 1 1.008 1 atom 371 6 C3 "Ethyl Anion CH3-CH2-" 6 12.011 4 atom 372 46 HC "Ethyl Anion CH3-CH2-" 1 1.008 1 atom 373 13 CT "Ethyl Anion CH3-CH2-" 6 12.011 4 atom 374 46 HC "Ethyl Anion CH3-CH2-" 1 1.008 1 atom 375 33 LP "Ethyl Anion CH3-CH2-" 0 0.000 1 atom 376 5 OH "Hydroxide Ion OH-" 8 15.999 1 atom 377 7 HO "Hydroxide Ion OH-" 1 1.008 1 atom 378 77 U "Uranyl Ion UO2+" 92 238.029 2 atom 379 78 OU "Uranyl Ion UO2+" 8 15.999 1 atom 380 20 OS "GTP O-(POn)2" 8 15.999 2 atom 381 64 P "DiMe Phosphate P" 15 30.974 4 atom 382 52 O2 "DiMe Phosphate O=P-O" 8 15.999 1 atom 383 20 OS "DiMe Phosphate CH3-O" 8 15.999 1 atom 384 13 CT "DiMe Phosphate CH3-O" 6 12.011 4 atom 385 46 HC "DiMe Phosphate CH3-O" 1 1.008 1 atom 386 64 P "Me Phosphate P" 15 30.974 4 atom 387 52 O2 "Me Phosphate O=PO2" 8 15.999 1 atom 388 20 OS "Me Phosphate CH3-O" 8 15.999 1 atom 389 13 CT "Me Phosphate CH3-O" 6 12.011 4 atom 390 46 HC "Me Phosphate CH3-O" 1 1.008 1 atom 391 64 P "Me MePhosphonate P" 15 30.974 4 atom 392 52 O2 "Me MePhosphonate O=P-O" 8 15.999 1 atom 393 20 OS "Me MePhosphonate CH3-O" 8 15.999 1 atom 394 13 CT "Me MePhosphonate CH3-O" 6 12.011 4 atom 395 46 HC "Me MePhosphonate CH3-O" 1 1.008 1 atom 396 13 CT "Me MePhosphonate CH3-P" 6 12.011 4 atom 397 46 HC "Me MePhosphonate CH3-P" 1 1.008 1 atom 398 48 CA "Bz MePhosphonate Cipso" 6 12.011 3 atom 399 13 CT "Bz MePhosphonate CH3-O" 6 12.011 4 atom 400 46 HC "Bz MePhosphonate CH3-O" 1 1.008 1 atom 401 48 CA "Me BzPhosphonate Cipso" 6 12.011 3 atom 402 13 CT "Me BzPhosphonate CH3-P" 6 12.011 4 atom 403 46 HC "Me BzPhosphonate CH3-P" 1 1.008 1 atom 404 48 CA "Ph Phosphate Cipso" 6 12.011 3 atom 405 13 CT "Barbiturate C6(R2)" 6 12.011 4 atom 406 3 C "Ester -COOR" 6 12.011 3 atom 407 4 O "Ester C=O" 8 15.999 1 atom 408 20 OS "Ester CO-O-R" 8 15.999 2 atom 409 13 CT "Methyl Ester -OCH3" 6 12.011 4 atom 410 46 HC "Ester -OCH<" 1 1.008 1 atom 411 3 C "Benzoic Acid -COOH" 6 12.011 3 atom 412 3 C "Aryl Ester -COOR" 6 12.011 3 atom 413 48 CA "Phenyl Ester Cipso" 6 12.011 3 atom 414 20 OS "Phenyl Ester -OPh" 8 15.999 2 atom 415 79 SY "Sulfonamide -SO2N<" 16 32.060 4 atom 416 23 OY "Sulfonamide -SO2N<" 8 15.999 1 atom 417 13 CT "Sulfonamide CH3-S" 6 12.011 4 atom 418 46 HC "Sulfonamide CH3-S" 1 1.008 1 atom 419 24 N "Sulfonamide -SO2NH2" 7 14.007 3 atom 420 45 H "Sulfonamide -SO2NH2" 1 1.008 1 atom 421 24 N "Sulfonamide -SO2NHR" 7 14.007 3 atom 422 45 H "Sulfonamide -SO2NHR" 1 1.008 1 atom 423 13 CT "N-Me Sulfonamide CH3-" 6 12.011 4 atom 424 46 HC "N-Me Sulfonamide CH3-" 1 1.008 1 atom 425 13 CT "Sulfonamide N-CH2-R" 6 12.011 4 atom 426 46 HC "Sulfonamide N-CH2-R" 1 1.008 1 atom 427 13 CT "N-Et Sulfonamide CH3-" 6 12.011 4 atom 428 46 HC "N-Et Sulfonamide CH3-" 1 1.008 1 atom 429 48 CA "Aryl Sulfonamide C-SO2N" 6 12.011 3 atom 430 48 CA "Aryl Sulfoxide C-S=O" 6 12.011 3 atom 431 13 CT "Et Ester -OCH2R" 6 12.011 4 atom 432 13 CT "i-Pr Ester -OCHR2" 6 12.011 4 atom 433 13 CT "t-Bu Ester -OCR3" 6 12.011 4 atom 434 79 SY "Sulfone R-SO2-R" 16 32.060 4 atom 435 23 OY "Sulfone R-SO2-R" 8 15.999 1 atom 436 22 SZ "Alkyl Aryl Sulfoxide" 16 32.060 3 atom 437 22 SZ "Dialkyl Sulfoxide" 16 32.060 3 atom 438 23 OY "Sulfoxide R-SO-R" 8 15.999 1 atom 439 13 CT "Sulfoxide CH3-SO-R" 6 12.011 4 atom 440 13 CT "Sulfoxide -CH2-SO-R" 6 12.011 4 atom 441 80 C* "TRP CG" 6 12.011 3 atom 442 60 CB "TRP CD" 6 12.011 3 atom 443 81 CN "TRP CE" 6 12.011 3 atom 444 57 NA "TRP NE, HID ND & HIE NE" 7 14.007 3 atom 445 45 H "TRP HNE & HID/HIE HN" 1 1.008 1 atom 446 13 CT "HIS CB" 6 12.011 4 atom 447 82 CR "HID & HIE CE1" 6 12.011 3 atom 448 83 CV "HID CD2 & HIE CG" 6 12.011 3 atom 449 84 CW "HID CG & HIE CD2" 6 12.011 3 atom 450 82 CR "HIP CE1" 6 12.011 3 atom 451 85 CX "HIP CG & CD2" 6 12.011 3 atom 452 61 NB "HID NE & HIE ND" 7 14.007 2 atom 453 57 NA "HIP ND & NE" 7 14.007 3 atom 454 45 H "HIP HND & HNE" 1 1.008 1 atom 455 84 CW "TRP CD1" 6 12.011 3 atom 456 13 CT "i-Pr Benzene -CHMe2" 6 12.011 4 atom 457 13 CT "t-Bu Benzene -CMe3" 6 12.011 4 atom 458 47 CM "Vinyl Ether =CH-OR" 6 12.011 3 atom 459 47 CM "Vinyl Ether =CR-OR" 6 12.011 3 atom 460 86 C! "Biphenyl C1" 6 12.011 3 atom 461 56 NC "Pyridine N" 7 14.007 2 atom 462 48 CA "Pyridine C1" 6 12.011 3 atom 463 48 CA "Pyridine C2" 6 12.011 3 atom 464 48 CA "Pyridine C3" 6 12.011 3 atom 465 49 HA "Pyridine H1" 1 1.008 1 atom 466 49 HA "Pyridine H2" 1 1.008 1 atom 467 49 HA "Pyridine H3" 1 1.008 1 atom 468 56 NC "Pyrazine N" 7 14.007 2 atom 469 48 CA "Pyrazine CH" 6 12.011 3 atom 470 49 HA "Pyrazine CH" 1 1.008 1 atom 471 56 NC "Pyrimidine N" 7 14.007 2 atom 472 59 CQ "Pyrimidine C2" 6 12.011 3 atom 473 48 CA "Pyrimidine C4" 6 12.011 3 atom 474 48 CA "Pyrimidine C5" 6 12.011 3 atom 475 49 HA "Pyrimidine HC2" 1 1.008 1 atom 476 49 HA "Pyrimidine HC4" 1 1.008 1 atom 477 49 HA "Pyrimidine HC5" 1 1.008 1 atom 478 56 NC "Pyridazine N" 7 14.007 2 atom 479 48 CA "Pyridazine C3" 6 12.011 3 atom 480 48 CA "Pyridazine C4" 6 12.011 3 atom 481 49 HA "Pyridazine HC3" 1 1.008 1 atom 482 49 HA "Pyridazine HC4" 1 1.008 1 atom 483 57 NA "Pyrrole N" 7 14.007 3 atom 484 84 CW "Pyrrole C2" 6 12.011 3 atom 485 87 CS "Pyrrole C3" 6 12.011 3 atom 486 45 H "Pyrrole HN" 1 1.008 1 atom 487 49 HA "Pyrrole HC2" 1 1.008 1 atom 488 49 HA "Pyrrole HC3" 1 1.008 1 atom 489 57 NA "Pyrazole N1" 7 14.007 3 atom 490 61 NB "Pyrazole N2" 7 14.007 2 atom 491 88 CU "Pyrazole C3" 6 12.011 3 atom 492 87 CS "Pyrazole C4" 6 12.011 3 atom 493 84 CW "Pyrazole C5" 6 12.011 3 atom 494 45 H "Pyrazole HN1" 1 1.008 1 atom 495 49 HA "Pyrazole HC3" 1 1.008 1 atom 496 49 HA "Pyrazole HC4" 1 1.008 1 atom 497 49 HA "Pyrazole HC5" 1 1.008 1 atom 498 57 NA "Imidazole N1" 7 14.007 3 atom 499 82 CR "Imidazole C2" 6 12.011 3 atom 500 61 NB "Imidazole N3" 7 14.007 2 atom 501 83 CV "Imidazole C4" 6 12.011 3 atom 502 84 CW "Imidazole C5" 6 12.011 3 atom 503 45 H "Imidazole HN1" 1 1.008 1 atom 504 49 HA "Imidazole HC2" 1 1.008 1 atom 505 49 HA "Imidazole HC4" 1 1.008 1 atom 506 49 HA "Imidazole HC5" 1 1.008 1 atom 507 20 OS "Furan O" 8 15.999 2 atom 508 84 CW "Furan C2" 6 12.011 3 atom 509 87 CS "Furan C3" 6 12.011 3 atom 510 49 HA "Furan HC2" 1 1.008 1 atom 511 49 HA "Furan HC3" 1 1.008 1 atom 512 20 OS "Oxazole O" 8 15.999 2 atom 513 82 CR "Oxazole C2" 6 12.011 3 atom 514 61 NB "Oxazole N" 7 14.007 2 atom 515 83 CV "Oxazole C4" 6 12.011 3 atom 516 84 CW "Oxazole C5" 6 12.011 3 atom 517 49 HA "Oxazole HC2" 1 1.008 1 atom 518 49 HA "Oxazole HC4" 1 1.008 1 atom 519 49 HA "Oxazole HC5" 1 1.008 1 atom 520 20 OS "Isoxazole O" 8 15.999 2 atom 521 61 NB "Isoxazole N" 7 14.007 2 atom 522 88 CU "Isoxazole C3" 6 12.011 3 atom 523 87 CS "Isoxazole C4" 6 12.011 3 atom 524 84 CW "Isoxazole C5" 6 12.011 3 atom 525 49 HA "Isoxazole HC3" 1 1.008 1 atom 526 49 HA "Isoxazole HC4" 1 1.008 1 atom 527 49 HA "Isoxazole HC5" 1 1.008 1 atom 528 57 NA "Indole N1" 7 14.007 3 atom 529 84 CW "Indole C2" 6 12.011 3 atom 530 87 CS "Indole C3" 6 12.011 3 atom 531 48 CA "Indole C4" 6 12.011 3 atom 532 48 CA "Indole C5" 6 12.011 3 atom 533 48 CA "Indole C6" 6 12.011 3 atom 534 48 CA "Indole C7" 6 12.011 3 atom 535 81 CN "Indole C8" 6 12.011 3 atom 536 60 CB "Indole C9" 6 12.011 3 atom 537 45 H "Indole HN1" 1 1.008 1 atom 538 49 HA "Indole HC2" 1 1.008 1 atom 539 49 HA "Indole HC3" 1 1.008 1 atom 540 49 HA "Indole HC4" 1 1.008 1 atom 541 49 HA "Indole HC5" 1 1.008 1 atom 542 49 HA "Indole HC6" 1 1.008 1 atom 543 49 HA "Indole HC7" 1 1.008 1 atom 544 56 NC "Quinoline N1" 7 14.007 2 atom 545 48 CA "Quinoline C2" 6 12.011 3 atom 546 48 CA "Quinoline C3" 6 12.011 3 atom 547 48 CA "Quinoline C4" 6 12.011 3 atom 548 48 CA "Quinoline C5" 6 12.011 3 atom 549 48 CA "Quinoline C6" 6 12.011 3 atom 550 48 CA "Quinoline C7" 6 12.011 3 atom 551 48 CA "Quinoline C8" 6 12.011 3 atom 552 48 CA "Quinoline C9" 6 12.011 3 atom 553 48 CA "Quinoline C10" 6 12.011 3 atom 554 49 HA "Quinoline HC2" 1 1.008 1 atom 555 49 HA "Quinoline HC3" 1 1.008 1 atom 556 49 HA "Quinoline HC4" 1 1.008 1 atom 557 49 HA "Quinoline HC5" 1 1.008 1 atom 558 49 HA "Quinoline HC6" 1 1.008 1 atom 559 49 HA "Quinoline HC7" 1 1.008 1 atom 560 49 HA "Quinoline HC8" 1 1.008 1 atom 561 56 NC "Purine N1" 7 14.007 2 atom 562 59 CQ "Purine C2" 6 12.011 3 atom 563 56 NC "Purine N3" 7 14.007 2 atom 564 60 CB "Purine C4" 6 12.011 3 atom 565 60 CB "Purine C5" 6 12.011 3 atom 566 48 CA "Purine C6" 6 12.011 3 atom 567 61 NB "Purine N7" 7 14.007 2 atom 568 62 CK "Purine C8" 6 12.011 3 atom 569 57 NA "Purine N9" 7 14.007 3 atom 570 49 HA "Purine HC2" 1 1.008 1 atom 571 49 HA "Purine HC6" 1 1.008 1 atom 572 49 HA "Purine HC8" 1 1.008 1 atom 573 45 H "Purine HN9" 1 1.008 1 atom 574 16 S "Thiazole S" 16 32.060 2 atom 575 82 CR "Thiazole C2" 6 12.011 3 atom 576 61 NB "Thiazole N" 7 14.007 2 atom 577 83 CV "Thiazole C4" 6 12.011 3 atom 578 84 CW "Thiazole C5" 6 12.011 3 atom 579 49 HA "Thiazole HC2" 1 1.008 1 atom 580 49 HA "Thiazole HC4" 1 1.008 1 atom 581 49 HA "Thiazole HC5" 1 1.008 1 atom 582 56 NC "1,3,5-Triazine N" 7 14.007 2 atom 583 59 CQ "1,3,5-Triazine CH" 6 12.011 3 atom 584 49 HA "1,3,5-Triazine CH" 1 1.008 1 atom 585 48 CA "Serotonin C5-OH" 6 12.011 3 atom 586 13 CT "Serotonin CH2 on C3" 6 12.011 4 atom 587 56 NC "1,10-Phenanthroline N" 7 14.007 2 atom 588 48 CA "1,10-Phenanthroline C2" 6 12.011 3 atom 589 48 CA "1,10-Phenanthroline C3" 6 12.011 3 atom 590 48 CA "1,10-Phenanthroline C4" 6 12.011 3 atom 591 48 CA "1,10-Phenanthroline C12" 6 12.011 3 atom 592 48 CA "1,10-Phenanthroline C11" 6 12.011 3 atom 593 48 CA "1,10-Phenanthroline C5" 6 12.011 3 atom 594 49 HA "1,10-Phenanthroline HC2" 1 1.008 1 atom 595 49 HA "1,10-Phenanthroline HC3" 1 1.008 1 atom 596 49 HA "1,10-Phenanthroline HC4" 1 1.008 1 atom 597 49 HA "1,10-Phenanthroline HC5" 1 1.008 1 atom 598 57 NA "1-Methylimidazole N1" 7 14.007 3 atom 599 82 CR "1-Methylimidazole C2" 6 12.011 3 atom 600 61 NB "1-Methylimidazole N3" 7 14.007 2 atom 601 83 CV "1-Methylimidazole C4" 6 12.011 3 atom 602 84 CW "1-Methylimidazole C5" 6 12.011 3 atom 603 13 CT "1-Methylimidazole CH3-" 6 12.011 4 atom 604 49 HA "1-Methylimidazole HC2" 1 1.008 1 atom 605 49 HA "1-Methylimidazole HC4" 1 1.008 1 atom 606 49 HA "1-Methylimidazole HC5" 1 1.008 1 atom 607 46 HC "1-Methylimidazole CH3-" 1 1.008 1 atom 608 13 CT "1-Et Imidazole RCH2-" 6 12.011 4 atom 609 13 CT "1-iPr Imidazole R2CH-" 6 12.011 4 atom 610 13 CT "1-MeO-Me-Imidazole CH2" 6 12.011 4 atom 611 13 CT "2-Me Pyridine CH3" 6 12.011 4 atom 612 13 CT "2-Et Pyridine CH2" 6 12.011 4 atom 613 13 CT "3-Me Pyridazine CH3" 6 12.011 4 atom 614 13 CT "3-Et Pyridazine CH2" 6 12.011 4 atom 615 13 CT "4-Me Pyrimidine CH3" 6 12.011 4 atom 616 13 CT "4-Et Pyrimidine CH2" 6 12.011 4 atom 617 13 CT "2-Me Pyrazine CH3" 6 12.011 4 atom 618 13 CT "2-Et Pyrazine CH2" 6 12.011 4 atom 619 13 CT "2-Me Pyrrole CH3" 6 12.011 4 atom 620 13 CT "2-Et Pyrrole CH2" 6 12.011 4 atom 621 13 CT "2-Me Furan CH3" 6 12.011 4 atom 622 13 CT "2-Et Furan CH2" 6 12.011 4 atom 623 15 SH "6-Mercaptopurine SH" 16 32.060 2 atom 624 17 HS "6-Mercaptopurine SH" 1 1.008 1 atom 625 48 CA "6-Mercaptopurine C6" 6 12.011 3 atom 626 89 C$ "Beta-Lactam N-C=O" 6 12.011 3 atom 627 90 N$ "Beta-Lactam N-C=O" 7 14.007 4 atom 628 91 CY "Penicillin CH-N" 6 12.011 4 atom 629 91 CY "Penicillin CH-CO" 6 12.011 4 atom 630 13 CT "3-Me Indole CH3" 6 12.011 4 atom 631 86 C! "2-Phenyl Pyridine C2" 6 12.011 3 atom 632 86 C! "2-Phenyl Pyridine C2'" 6 12.011 3 atom 633 86 C! "2-Phenyl Pyridine C3" 6 12.011 3 atom 634 86 C! "2-Phenyl Pyridine C3'" 6 12.011 3 atom 635 86 C! "2-Phenyl Pyridine C4" 6 12.011 3 atom 636 86 C! "2-Phenyl Pyridine C4'" 6 12.011 3 atom 637 16 S "Diphenyl Thioether S" 16 32.060 2 atom 638 92 Ac "Actinium Ion Ac+3" 89 227.000 0 atom 639 93 Th "Thorium Ion Th+4" 90 232.038 0 atom 640 94 Am "Americium Ion Am+3" 95 243.000 0 atom 641 95 C+ "t-Butyl Cation C+" 6 12.011 3 atom 642 13 CT "t-Butyl Cation CH3-" 6 12.011 4 atom 643 46 HC "t-Butyl Cation CH3-" 1 1.008 1 atom 644 96 La "Lanthanum Ion La+3" 57 138.906 0 atom 645 97 Nd "Neodymium Ion Nd+3" 60 144.240 0 atom 646 98 Eu "Europium Ion Eu+3" 63 151.960 0 atom 647 99 Gd "Gadolinium Ion Gd+3" 64 157.250 0 atom 648 100 Yb "Ytterbium Ion Yb+3" 70 173.040 0 atom 649 47 CM "Cl..CH3..Cl- Sn2 TS" 6 12.011 5 atom 650 21 Cl "Cl..CH3..Cl- Sn2 TS" 17 35.453 1 atom 651 46 HC "Cl..CH3..Cl- Sn2 TS" 1 1.008 1 atom 652 91 CY "Cyclopropane -CH2-" 6 12.011 4 atom 653 91 CY "Cyclopropane -CHR-" 6 12.011 4 atom 654 91 CY "Cyclopropane -CR2-" 6 12.011 4 atom 655 48 CA "Cyclopentadienyl Anion" 6 12.011 3 atom 656 49 HA "Cyclopentadienyl Anion" 1 1.008 1 atom 657 48 CA "Cyclopentadienyl Radical" 6 12.011 3 atom 658 49 HA "Cyclopentadienyl Radical" 1 1.008 1 atom 659 48 CA "Fluorobenzene CF" 6 12.011 3 atom 660 1 F "Fluorobenzene CF" 9 18.998 1 atom 661 48 CA "Hexafluorobenzene CF" 6 12.011 3 atom 662 1 F "Hexafluorobenzene CF" 9 18.998 1 atom 663 65 Br "Bromide -CH2-Br (UA)" 35 79.904 1 atom 664 2 C2 "Bromide -CH2-Br (UA)" 6 14.027 0 atom 665 48 CA "TrifluoroMeBenzene C-CF3" 6 12.011 3 atom 666 13 CT "TrifluoroMeBenzene CF3-" 6 12.011 4 atom 667 1 F "TrifluoroMeBenzene CF3-" 9 18.998 1 atom 668 48 CA "Difluorobenzene CF" 6 12.011 3 atom 669 1 F "Difluorobenzene CF" 9 18.998 1 atom 670 48 CA "Bromobenzene CBr" 6 12.011 3 atom 671 65 Br "Bromobenzene CBr" 35 79.904 1 atom 672 48 CA "Iodobenzene CI" 6 12.011 3 atom 673 66 I "Iodobenzene CI" 53 126.905 1 atom 674 91 CY "cProp/cBut Benzene C-Ar" 6 12.011 4 atom 675 15 SH "Thiophenol SH" 16 32.060 2 atom 676 48 CA "Thiophenol C-SH" 6 12.011 3 atom 677 48 CA "Benzamidine CG" 6 12.011 3 atom 678 48 CA "Benzamidine CD" 6 12.011 3 atom 679 48 CA "Benzamidine CE" 6 12.011 3 atom 680 48 CA "Benzamidine CZ" 6 12.011 3 atom 681 49 HA "Benzamidine HCD" 1 1.008 1 atom 682 49 HA "Benzamidine HCE" 1 1.008 1 atom 683 48 CA "Benzamidine C+" 6 12.011 3 atom 684 55 N2 "Benzamidine -NH2" 7 14.007 3 atom 685 45 H "Benzamidine H1-N" 1 1.008 1 atom 686 45 H "Benzamidine H2-N" 1 1.008 1 atom 687 49 HA "Benzamidine HCG" 1 1.008 1 atom 688 13 CT "Neutral MeGdn CH3-" 6 12.011 4 atom 689 13 CT "Neutral ARG CD" 6 12.011 4 atom 690 101 NY "Neutral ARG NE" 7 14.007 3 atom 691 56 NC "Neutral ARG N1 (HN=C)" 7 14.007 2 atom 692 101 NY "Neutral ARG N2 (H2N-C)" 7 14.007 3 atom 693 48 CA "Neutral ARG CZ (>C=)" 6 12.011 3 atom 694 18 NZ "Alkyl Nitrile -CN" 7 14.007 1 atom 695 19 CZ "Alkyl Nitrile -CN" 6 12.011 2 atom 696 13 CT "Acetonitrile CH3-CN" 6 12.011 4 atom 697 13 CT "Alkyl Nitrile RCH2-CN" 6 12.011 4 atom 698 13 CT "Alkyl Nitrile R2CH-CN" 6 12.011 4 atom 699 13 CT "Alkyl Nitrile R3C-CN" 6 12.011 4 atom 700 46 HC "Alkyl Nitrile H-C-CN" 1 1.008 1 atom 701 102 NO "Nitroalkane -NO2" 7 14.007 3 atom 702 103 ON "Nitroalkane -NO2" 8 15.999 1 atom 703 13 CT "Nitromethane CH3-NO2" 6 12.011 4 atom 704 46 HC "Nitroalkane H-C-NO2" 1 1.008 1 atom 705 13 CT "Nitroalkane RCH2-NO2" 6 12.011 4 atom 706 13 CT "Nitroalkane R2CH-NO2" 6 12.011 4 atom 707 13 CT "Nitroalkane R3C-NO2" 6 12.011 4 atom 708 102 NO "Nitrobenzene -NO2" 7 14.007 3 atom 709 48 CA "Nitrobenzene C-NO2" 6 12.011 3 atom 710 13 CT "Benzonitrile -CH2-" 6 12.011 0 atom 711 56 NC "Neutral Benzamidine N" 7 14.007 2 atom 712 4 O "Propylene Carbonate C=O" 8 15.999 1 atom 713 3 C "Propylene Carbonate C=O" 6 12.011 3 atom 714 20 OS "Propylene Carbonate C-O" 8 15.999 2 atom 715 13 CT "Propylene Carbonate CH2" 6 12.011 4 atom 716 13 CT "Propylene Carbonate CH" 6 12.011 4 atom 717 13 CT "Propylene Carbonate CH3" 6 12.011 4 atom 718 46 HC "Propylene Carbonate CH2" 1 1.008 1 atom 719 46 HC "Propylene Carbonate CH" 1 1.008 1 atom 720 46 HC "Propylene Carbonate CH3" 1 1.008 1 atom 721 20 OS "GTP O-(POn)2" 8 15.999 2 atom 722 104 P+ "Phosphonium R4P+" 15 30.974 4 atom 723 13 CT "Phosphonium CH3-PR3+" 6 12.011 4 atom 724 13 CT "Phosphonium RCH2-PR3+" 6 12.011 4 atom 725 46 HC "Phosphonium CH3-PR3+" 1 1.008 1 atom 726 64 P "Hexafluorophosphate Ion" 15 30.974 6 atom 727 1 F "Hexafluorophosphate Ion" 9 18.998 1 atom 728 24 N "Nitrate Ion NO3-" 7 14.007 3 atom 729 4 O "Nitrate Ion NO3-" 8 15.999 1 atom 730 44 NT "Amine RNH2" 7 14.007 3 atom 731 44 NT "Amine R2NH" 7 14.007 3 atom 732 44 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 45 H "Amine RNH2" 1 1.008 1 atom 740 45 H "Amine R2NH" 1 1.008 1 atom 741 46 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 48 CA "Aniline C-NH2" 6 12.011 3 atom 747 48 CA "N-Me Aniline C-NHR" 6 12.011 3 atom 748 48 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 46 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 46 HC "Alkyne H-C-CC-" 1 1.008 1 atom 761 51 CO "A & G Sugar C1'" 6 12.011 4 atom 762 51 CO "C Sugar C1'" 6 12.011 4 atom 763 51 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 766 105 N* "A & G Nucleoside N9" 7 14.007 3 atom 767 105 N* "C Nucleoside N1" 7 14.007 3 atom 768 105 N* "U & T Nucleoside N1" 7 14.007 3 atom 769 19 CZ "Alkyne RCCR" 6 12.011 2 atom 770 53 N3 "Ammonium R3NH+" 7 14.007 4 atom 771 54 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 84 CW "2-Phenyl Furan C2" 6 12.011 3 atom 777 87 CS "2-Phenyl Furan C3" 6 12.011 3 atom 778 86 C! "2-Phenyl Furan C2'" 6 12.011 3 atom 779 86 C! "2-Phenyl Furan C3'" 6 12.011 3 atom 780 46 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 53 N3 "GLY Zwitterion N" 7 14.007 4 atom 784 52 O2 "GLY Zwitterion O" 8 15.999 1 atom 785 54 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 46 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 46 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 21 Cl "Alkyl Chloride C-Cl" 17 35.453 1 atom 801 13 CT "Alkyl Chloride RCH2-Cl" 6 12.011 4 atom 802 46 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 65 Br "Alkyl Bromide C-Br" 35 79.904 1 atom 806 13 CT "Alkyl Bromide RCH2-Br" 6 12.011 4 atom 807 46 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 21 Cl "Acyl Chloride Cl-C=O" 17 35.453 1 atom 812 65 Br "Acyl Bromide Br-C=O" 35 79.904 1 atom 813 48 CA "Trifluoroanisole C-OCF3" 6 12.011 3 atom 814 20 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 24 N "N-Me,N-PhAcetamide N" 7 14.007 3 atom 818 48 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 24 N "Hydroxamic Acid N" 7 14.007 3 atom 824 45 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 86 C! "3-Phenyl Pyrrole C3" 6 12.011 3 atom 830 86 C! "3-Phenyl Pyrrole C3'" 6 12.011 3 atom 831 86 C! "4-Phenyl Imidazole C4" 6 12.011 3 atom 832 86 C! "4-Phenyl Imidazole C4'" 6 12.011 3 atom 833 48 CA "Diphenylmethane Cipso" 6 12.011 3 atom 834 106 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 66 I "Alkyl Iodide C-I" 53 126.905 1 atom 839 46 HC "Alkyl Iodide H-C-I" 1 1.008 1 atom 840 24 N "N-Ph Sulfonamide -NHPh" 7 14.007 3 atom 841 48 CA "N-Ph Sulfonamide Cipso" 6 12.011 3 atom 842 48 CA "Benzoate C-COO-" 6 12.011 3 atom 843 24 N "N-Phenyl Urea N" 7 14.007 3 atom 844 48 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 847 107 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 46 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 46 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 866 108 Si "Alkyl Silane R4Si" 14 28.086 4 atom 867 108 Si "Alkyl Silane R3SiH" 14 28.086 4 atom 868 108 Si "Alkyl Silane R2SiH2" 14 28.086 4 atom 869 108 Si "Alkyl Silane RSiH3" 14 28.086 4 atom 870 45 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 21 Cl "Chloride Ion (GBSA)" 17 35.453 0 atom 877 65 Br "Bromide Ion (GBSA)" 35 79.904 0 atom 878 66 I "Iodide Ion (GBSA)" 53 126.905 0 atom 879 68 Li "Lithium Ion (GBSA)" 3 6.941 0 atom 880 69 Na "Sodium Ion (GBSA)" 11 22.990 0 atom 881 70 K "Potassium Ion (GBSA)" 19 39.098 0 atom 882 71 Rb "Rubidium Ion (GBSA)" 37 85.468 0 atom 883 72 Cs "Cesium Ion (GBSA)" 55 132.905 0 atom 884 73 Mg "Magnesium Ion (GBSA)" 12 24.305 0 atom 885 74 Ca "Calcium Ion (GBSA)" 20 40.080 0 atom 886 75 Sr "Strontium Ion (GBSA)" 38 87.620 0 atom 887 76 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 46 HC "Ammonium CH3-NR3+" 1 1.008 1 atom 893 53 N3 "Anilinium Ar-NR3+" 7 14.007 4 atom 894 48 CA "Anilinium C-NR3+" 6 12.011 3 atom 895 53 N3 "Anilinium Ar-NHR2+" 7 14.007 4 atom 896 48 CA "Anilinium C-NHR2+" 6 12.011 3 atom 897 109 C# "Triene R2-C= (mid C=C)" 6 12.011 3 atom 898 109 C# "Triene RH-C= (mid C=C)" 6 12.011 3 atom 899 46 HC "Allene/Ketene H-C=C=X" 1 1.008 1 atom 900 47 CM "Allene/Ketene H2C=C=X" 6 12.011 3 atom 901 47 CM "Allene/Ketene HRC=C=X" 6 12.011 3 atom 902 47 CM "Allene/Ketene R2C=C=X" 6 12.011 3 atom 903 110 C: "Allene =C=" 6 12.011 2 atom 904 110 C: "Ketene =C=" 6 12.011 2 atom 905 4 O "Ketene C=O" 8 15.999 1 atom 906 13 CT "N-Me-HIS CB" 6 12.011 4 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 1 2.9400 0.0610 vdw 2 3.9050 0.1180 vdw 3 3.7500 0.1050 vdw 4 2.9600 0.2100 vdw 5 3.0000 0.1700 vdw 6 3.9100 0.1600 vdw 7 0.0000 0.0000 vdw 8 3.7300 0.2940 vdw 9 3.7750 0.2070 vdw 10 3.9050 0.1750 vdw 11 3.9100 0.1600 vdw 12 3.9600 0.1450 vdw 13 3.9050 0.1180 vdw 14 3.8500 0.1400 vdw 15 3.8500 0.0800 vdw 16 3.8000 0.1150 vdw 17 3.7500 0.1100 vdw 18 3.8000 0.0500 vdw 19 3.7500 0.1050 vdw 20 3.0700 0.1700 vdw 21 0.0000 0.0000 vdw 22 3.7750 0.2070 vdw 23 3.9050 0.1180 vdw 24 3.7000 0.2500 vdw 25 3.5500 0.2500 vdw 26 3.5500 0.2500 vdw 27 3.5500 0.2500 vdw 28 0.0000 0.0000 vdw 29 0.0000 0.0000 vdw 30 3.7750 0.2070 vdw 31 3.9050 0.1180 vdw 32 3.8000 0.1700 vdw 33 3.8000 0.1180 vdw 34 3.8000 0.1700 vdw 35 3.8000 0.1180 vdw 36 3.2000 0.1700 vdw 37 3.6500 0.1500 vdw 38 3.7750 0.2070 vdw 39 3.8500 0.0800 vdw 40 3.8000 0.0500 vdw 41 3.0000 0.1700 vdw 42 3.8000 0.1700 vdw 43 3.8000 0.1180 vdw 44 3.8000 0.1180 vdw 45 3.4000 0.3000 vdw 46 3.8000 0.0800 vdw 47 3.4700 0.3000 vdw 48 3.8000 0.0500 vdw 49 3.4700 0.2660 vdw 50 3.5600 0.3950 vdw 51 2.9300 0.2800 vdw 52 3.8100 0.1600 vdw 53 2.9600 0.2100 vdw 54 3.2500 0.1700 vdw 55 3.8000 0.1150 vdw 56 3.8000 0.1700 vdw 57 0.0000 0.0000 vdw 58 2.5560 0.0200 vdw 59 2.7800 0.0690 vdw 60 3.4010 0.2339 vdw 61 3.6240 0.3170 vdw 62 3.9350 0.4330 vdw 63 3.15061 0.1521 vdw 64 0.0000 0.0000 vdw 65 3.15365 0.1550 vdw 66 0.0000 0.0000 vdw 67 0.0000 0.0000 vdw 68 3.1760 0.1500 vdw 69 0.0000 0.0000 vdw 70 3.2700 0.1000 vdw 71 0.0000 0.0000 vdw 72 0.0000 0.0000 vdw 73 3.1200 0.1600 vdw 74 0.0000 0.0000 vdw 75 0.0000 0.0000 vdw 76 3.16557 0.1554 vdw 77 0.0000 0.0000 vdw 78 3.4200 0.1700 vdw 79 0.0000 0.0000 vdw 80 3.5000 0.0660 vdw 81 3.5000 0.0660 vdw 82 3.5000 0.0660 vdw 83 3.5000 0.0660 vdw 84 3.5000 0.0660 vdw 85 2.5000 0.0300 vdw 86 3.5500 0.0760 vdw 87 3.5500 0.0760 vdw 88 3.5500 0.0760 vdw 89 2.4200 0.0300 vdw 90 3.5500 0.0700 vdw 91 2.4200 0.0300 vdw 92 3.5500 0.0700 vdw 93 3.5000 0.0660 vdw 94 3.5000 0.0660 vdw 95 3.5500 0.0760 vdw 96 3.1200 0.1700 vdw 97 0.0000 0.0000 vdw 98 2.5000 0.0300 vdw 99 3.5000 0.0660 vdw 100 3.5000 0.0660 vdw 101 3.5000 0.0660 vdw 102 3.5000 0.0660 vdw 103 3.2500 0.0620 vdw 104 3.0700 0.1700 vdw 105 0.0000 0.0000 vdw 106 2.9400 0.0610 vdw 107 2.5000 0.0300 vdw 108 3.5500 0.0700 vdw 109 3.0700 0.1700 vdw 110 0.0000 0.0000 vdw 111 3.0700 0.1700 vdw 112 0.0000 0.0000 vdw 113 3.0700 0.1700 vdw 114 0.0000 0.0000 vdw 115 3.5000 0.0660 vdw 116 3.5000 0.0660 vdw 117 3.5000 0.0660 vdw 118 2.5000 0.0300 vdw 119 2.9000 0.1400 vdw 120 3.5500 0.0760 vdw 121 2.9000 0.1400 vdw 122 2.9000 0.1400 vdw 123 3.5000 0.0660 vdw 124 3.5000 0.0660 vdw 125 3.5000 0.0660 vdw 126 3.5000 0.0660 vdw 127 2.5000 0.0300 vdw 128 2.9000 0.1400 vdw 129 3.0700 0.1700 vdw 130 0.0000 0.0000 vdw 131 3.5000 0.0660 vdw 132 2.5000 0.0300 vdw 133 3.5000 0.0660 vdw 134 2.5000 0.0300 vdw 135 3.5000 0.0660 vdw 136 2.5000 0.0300 vdw 137 3.5000 0.0660 vdw 138 2.5000 0.0300 vdw 139 3.5000 0.0660 vdw 140 3.5000 0.0660 vdw 141 3.5500 0.0700 vdw 142 3.5500 0.2500 vdw 143 3.7000 0.2500 vdw 144 3.5500 0.2500 vdw 145 3.5500 0.2500 vdw 146 0.0000 0.0000 vdw 147 0.0000 0.0000 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 3.5000 0.0660 vdw 161 3.5000 0.0660 vdw 162 3.5000 0.0660 vdw 163 3.5500 0.0700 vdw 164 3.5500 0.2500 vdw 165 3.5000 0.0660 vdw 166 3.5000 0.0660 vdw 167 3.5000 0.0660 vdw 168 3.4000 0.3000 vdw 169 3.5500 0.0760 vdw 170 3.5500 0.0700 vdw 171 3.5000 0.0660 vdw 172 3.5000 0.0660 vdw 173 3.7500 0.1050 vdw 174 3.7500 0.1050 vdw 175 3.7500 0.1050 vdw 176 3.7500 0.1050 vdw 177 3.7500 0.1050 vdw 178 2.9600 0.2100 vdw 179 3.2500 0.1700 vdw 180 3.2500 0.1700 vdw 181 3.2500 0.1700 vdw 182 0.0000 0.0000 vdw 183 0.0000 0.0000 vdw 184 3.5000 0.0660 vdw 185 3.5000 0.0660 vdw 186 3.5000 0.0660 vdw 187 3.5000 0.0660 vdw 188 3.5000 0.0660 vdw 189 3.7500 0.1050 vdw 190 2.9600 0.2100 vdw 191 3.2500 0.1700 vdw 192 0.0000 0.0000 vdw 193 3.2500 0.1700 vdw 194 3.7500 0.1050 vdw 195 2.9600 0.2100 vdw 196 0.0000 0.0000 vdw 197 2.5000 0.0200 vdw 198 3.5000 0.0660 vdw 199 3.5000 0.0660 vdw 200 3.5000 0.0660 vdw 201 3.5000 0.0660 vdw 202 3.5500 0.0700 vdw 203 3.6500 0.1500 vdw 204 3.2000 0.1700 vdw 205 3.5500 0.0700 vdw 206 3.4000 0.3000 vdw 207 3.2500 0.1700 vdw 208 3.5500 0.0700 vdw 209 3.7500 0.1050 vdw 210 2.9600 0.2100 vdw 211 3.0000 0.1700 vdw 212 0.0000 0.0000 vdw 213 3.7500 0.1050 vdw 214 2.9600 0.2100 vdw 215 3.5000 0.0660 vdw 216 3.5000 0.0660 vdw 217 3.5000 0.0660 vdw 218 3.5000 0.0660 vdw 219 3.7500 0.1050 vdw 220 2.9600 0.2100 vdw 221 2.4200 0.0150 vdw 222 3.7500 0.1050 vdw 223 2.9600 0.2100 vdw 224 2.4200 0.0150 vdw 225 3.5000 0.0660 vdw 226 3.5000 0.0660 vdw 227 3.5000 0.0660 vdw 228 3.5000 0.0660 vdw 229 3.2500 0.1700 vdw 230 3.2500 0.1700 vdw 231 3.2500 0.1700 vdw 232 0.0000 0.0000 vdw 233 0.0000 0.0000 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 3.5000 0.0660 vdw 241 3.5000 0.0660 vdw 242 3.5000 0.0660 vdw 243 3.2500 0.1700 vdw 244 0.0000 0.0000 vdw 245 3.5500 0.0500 vdw 246 3.2500 0.1700 vdw 247 0.0000 0.0000 vdw 248 3.5000 0.0660 vdw 249 3.5000 0.0660 vdw 250 3.5000 0.0660 vdw 251 3.5000 0.0660 vdw 252 3.2500 0.1700 vdw 253 0.0000 0.0000 vdw 254 3.2500 0.1700 vdw 255 3.5000 0.0800 vdw 256 3.2500 0.1700 vdw 257 0.0000 0.0000 vdw 258 3.5000 0.0800 vdw 259 2.5000 0.0500 vdw 260 3.5000 0.0800 vdw 261 2.5000 0.0500 vdw 262 3.2500 0.1700 vdw 263 3.7500 0.1050 vdw 264 3.2500 0.1700 vdw 265 3.7500 0.1050 vdw 266 3.5000 0.0800 vdw 267 3.5000 0.0800 vdw 268 0.0000 0.0000 vdw 269 2.9600 0.2100 vdw 270 0.0000 0.0000 vdw 271 2.9600 0.2100 vdw 272 2.5000 0.0500 vdw 273 2.5000 0.0500 vdw 274 3.5000 0.0800 vdw 275 2.5000 0.0500 vdw 276 3.2500 0.1700 vdw 277 3.7500 0.1050 vdw 278 3.2500 0.1700 vdw 279 3.5000 0.0800 vdw 280 3.5000 0.0800 vdw 281 3.5000 0.0800 vdw 282 0.0000 0.0000 vdw 283 2.9600 0.2100 vdw 284 3.2500 0.1700 vdw 285 0.0000 0.0000 vdw 286 0.0000 0.0000 vdw 287 2.5000 0.0500 vdw 288 2.5000 0.0500 vdw 289 3.2500 0.1700 vdw 290 3.5000 0.0800 vdw 291 3.2500 0.1700 vdw 292 3.5000 0.0800 vdw 293 3.5000 0.0800 vdw 294 3.5000 0.0800 vdw 295 3.2500 0.1700 vdw 296 3.5000 0.0800 vdw 297 3.2500 0.1700 vdw 298 2.5000 0.0500 vdw 299 3.2500 0.1700 vdw 300 0.0000 0.0000 vdw 301 0.0000 0.0000 vdw 302 2.5000 0.0500 vdw 303 0.0000 0.0000 vdw 304 3.2500 0.1700 vdw 305 3.5000 0.0800 vdw 306 3.2500 0.1700 vdw 307 3.5000 0.0800 vdw 308 3.5000 0.0800 vdw 309 3.7500 0.1050 vdw 310 0.0000 0.0000 vdw 311 3.2500 0.1700 vdw 312 0.0000 0.0000 vdw 313 2.9600 0.2100 vdw 314 3.5000 0.0800 vdw 315 2.5000 0.0500 vdw 316 3.5000 0.0800 vdw 317 2.5000 0.0500 vdw 318 3.5000 0.0800 vdw 319 2.5000 0.0500 vdw 320 3.2500 0.1700 vdw 321 3.7500 0.1050 vdw 322 3.2500 0.1700 vdw 323 3.5000 0.0800 vdw 324 3.5000 0.0800 vdw 325 3.5000 0.0800 vdw 326 0.0000 0.0000 vdw 327 2.9600 0.2100 vdw 328 0.0000 0.0000 vdw 329 3.2500 0.1700 vdw 330 0.0000 0.0000 vdw 331 0.0000 0.0000 vdw 332 2.5000 0.0500 vdw 333 2.5000 0.0500 vdw 334 3.5000 0.0800 vdw 335 2.5000 0.0500 vdw 336 3.7400 0.2000 vdw 337 2.9600 0.2100 vdw 338 3.0000 0.1700 vdw 339 3.5500 0.0660 vdw 340 3.5000 0.0800 vdw 341 3.4000 0.3000 vdw 342 3.5500 0.0760 vdw 343 3.0500 0.7100 vdw 344 4.0200 0.7100 vdw 345 4.2800 0.7100 vdw 346 4.8100 0.7100 vdw 347 5.3400 0.0005 vdw 348 2.8700 0.0005 vdw 349 4.0700 0.0005 vdw 350 5.1700 0.0005 vdw 351 5.6000 0.0005 vdw 352 6.2000 0.0005 vdw 353 1.644471 0.875044 vdw 354 2.412031 0.449657 vdw 355 3.102688 0.118226 vdw 356 3.816610 0.047096 vdw 357 4.2000 0.3000 vdw 358 2.5000 0.0500 vdw 359 4.2500 0.5000 vdw 360 4.2000 0.3000 vdw 361 2.5000 0.0500 vdw 362 3.1500 0.2500 vdw 363 4.2000 0.3000 vdw 364 2.5000 0.0500 vdw 365 3.6500 0.1500 vdw 366 3.4000 0.2500 vdw 367 4.2000 0.3000 vdw 368 2.5000 0.0500 vdw 369 3.4000 0.2500 vdw 370 2.5000 0.0500 vdw 371 4.2000 0.3000 vdw 372 2.5000 0.0500 vdw 373 4.2000 0.3000 vdw 374 2.5000 0.0500 vdw 375 0.0000 0.0000 vdw 376 3.2000 0.2500 vdw 377 0.0000 0.0000 vdw 378 2.81524 0.4000 vdw 379 3.11815 0.2000 vdw 380 2.9000 0.1400 vdw 381 3.7400 0.2000 vdw 382 3.1500 0.2000 vdw 383 2.9000 0.1400 vdw 384 3.5000 0.0660 vdw 385 2.5000 0.0300 vdw 386 3.7400 0.2000 vdw 387 3.1500 0.2000 vdw 388 2.9000 0.1400 vdw 389 3.5000 0.0660 vdw 390 2.5000 0.0300 vdw 391 3.7400 0.2000 vdw 392 3.1500 0.2000 vdw 393 2.9000 0.1400 vdw 394 3.5000 0.0660 vdw 395 2.5000 0.0300 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 2.5000 0.0300 vdw 404 3.5500 0.0700 vdw 405 3.5000 0.0660 vdw 406 3.7500 0.1050 vdw 407 2.9600 0.2100 vdw 408 3.0000 0.1700 vdw 409 3.5000 0.0660 vdw 410 2.4200 0.0150 vdw 411 3.7500 0.1050 vdw 412 3.7500 0.1050 vdw 413 3.5500 0.0700 vdw 414 3.0000 0.1700 vdw 415 3.5500 0.2500 vdw 416 2.9600 0.1700 vdw 417 3.5000 0.0660 vdw 418 2.5000 0.0300 vdw 419 3.2500 0.1700 vdw 420 0.0000 0.0000 vdw 421 3.2500 0.1700 vdw 422 0.0000 0.0000 vdw 423 3.5000 0.0660 vdw 424 2.5000 0.0300 vdw 425 3.5000 0.0660 vdw 426 2.5000 0.0300 vdw 427 3.5000 0.0660 vdw 428 2.5000 0.0300 vdw 429 3.5500 0.0700 vdw 430 3.5500 0.0700 vdw 431 3.5000 0.0660 vdw 432 3.5000 0.0660 vdw 433 3.5000 0.0660 vdw 434 3.5500 0.2500 vdw 435 2.9600 0.1700 vdw 436 3.5600 0.3950 vdw 437 3.5600 0.3950 vdw 438 2.9300 0.2800 vdw 439 3.5000 0.0660 vdw 440 3.5000 0.0660 vdw 441 3.5500 0.0700 vdw 442 3.5500 0.0700 vdw 443 3.5500 0.0700 vdw 444 3.2500 0.1700 vdw 445 0.0000 0.0000 vdw 446 3.5000 0.0660 vdw 447 3.5500 0.0700 vdw 448 3.5500 0.0700 vdw 449 3.5500 0.0700 vdw 450 3.5500 0.0700 vdw 451 3.5500 0.0700 vdw 452 3.2500 0.1700 vdw 453 3.2500 0.1700 vdw 454 0.0000 0.0000 vdw 455 3.5500 0.0700 vdw 456 3.5000 0.0660 vdw 457 3.5000 0.0660 vdw 458 3.5500 0.0760 vdw 459 3.5500 0.0760 vdw 460 3.5500 0.0700 vdw 461 3.2500 0.1700 vdw 462 3.5500 0.0700 vdw 463 3.5500 0.0700 vdw 464 3.5500 0.0700 vdw 465 2.4200 0.0300 vdw 466 2.4200 0.0300 vdw 467 2.4200 0.0300 vdw 468 3.2500 0.1700 vdw 469 3.5500 0.0700 vdw 470 2.4200 0.0300 vdw 471 3.2500 0.1700 vdw 472 3.5500 0.0700 vdw 473 3.5500 0.0700 vdw 474 3.5500 0.0700 vdw 475 2.4200 0.0300 vdw 476 2.4200 0.0300 vdw 477 2.4200 0.0300 vdw 478 3.2500 0.1700 vdw 479 3.5500 0.0700 vdw 480 3.5500 0.0700 vdw 481 2.4200 0.0300 vdw 482 2.4200 0.0300 vdw 483 3.2500 0.1700 vdw 484 3.5500 0.0700 vdw 485 3.5500 0.0700 vdw 486 0.0000 0.0000 vdw 487 2.4200 0.0300 vdw 488 2.4200 0.0300 vdw 489 3.2500 0.1700 vdw 490 3.2500 0.1700 vdw 491 3.5500 0.0700 vdw 492 3.5500 0.0700 vdw 493 3.5500 0.0700 vdw 494 0.0000 0.0000 vdw 495 2.4200 0.0300 vdw 496 2.4200 0.0300 vdw 497 2.4200 0.0300 vdw 498 3.2500 0.1700 vdw 499 3.5500 0.0700 vdw 500 3.2500 0.1700 vdw 501 3.5500 0.0700 vdw 502 3.5500 0.0700 vdw 503 0.0000 0.0000 vdw 504 2.4200 0.0300 vdw 505 2.4200 0.0300 vdw 506 2.4200 0.0300 vdw 507 2.9000 0.1400 vdw 508 3.5500 0.0700 vdw 509 3.5500 0.0760 vdw 510 2.4200 0.0300 vdw 511 2.4200 0.0300 vdw 512 2.9000 0.1400 vdw 513 3.5500 0.0700 vdw 514 3.2500 0.1700 vdw 515 3.5500 0.0700 vdw 516 3.5500 0.0700 vdw 517 2.4200 0.0300 vdw 518 2.4200 0.0300 vdw 519 2.4200 0.0300 vdw 520 2.9000 0.1400 vdw 521 3.2500 0.1700 vdw 522 3.5500 0.0700 vdw 523 3.5500 0.0700 vdw 524 3.5500 0.0700 vdw 525 2.4200 0.0300 vdw 526 2.4200 0.0300 vdw 527 2.4200 0.0300 vdw 528 3.2500 0.1700 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 3.5500 0.0700 vdw 535 3.5500 0.0700 vdw 536 3.5500 0.0700 vdw 537 0.0000 0.0000 vdw 538 2.4200 0.0300 vdw 539 2.4200 0.0300 vdw 540 2.4200 0.0300 vdw 541 2.4200 0.0300 vdw 542 2.4200 0.0300 vdw 543 2.4200 0.0300 vdw 544 3.2500 0.1700 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 3.5500 0.0700 vdw 552 3.5500 0.0700 vdw 553 3.5500 0.0700 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 2.4200 0.0300 vdw 559 2.4200 0.0300 vdw 560 2.4200 0.0300 vdw 561 3.2500 0.1700 vdw 562 3.5500 0.0700 vdw 563 3.2500 0.1700 vdw 564 3.5500 0.0700 vdw 565 3.5500 0.0700 vdw 566 3.5500 0.0700 vdw 567 3.2500 0.1700 vdw 568 3.5500 0.0700 vdw 569 3.2500 0.1700 vdw 570 2.4200 0.0300 vdw 571 2.4200 0.0300 vdw 572 2.4200 0.0300 vdw 573 0.0000 0.0000 vdw 574 3.5500 0.2500 vdw 575 3.5500 0.0700 vdw 576 3.2500 0.1700 vdw 577 3.5500 0.0700 vdw 578 3.5500 0.0700 vdw 579 2.4200 0.0300 vdw 580 2.4200 0.0300 vdw 581 2.4200 0.0300 vdw 582 3.2500 0.1700 vdw 583 3.5500 0.0700 vdw 584 2.4200 0.0300 vdw 585 3.5500 0.0700 vdw 586 3.5000 0.0660 vdw 587 3.2500 0.1700 vdw 588 3.5500 0.0700 vdw 589 3.5500 0.0700 vdw 590 3.5500 0.0700 vdw 591 3.5500 0.0700 vdw 592 3.5500 0.0700 vdw 593 3.5500 0.0700 vdw 594 2.4200 0.0300 vdw 595 2.4200 0.0300 vdw 596 2.4200 0.0300 vdw 597 2.4200 0.0300 vdw 598 3.2500 0.1700 vdw 599 3.5500 0.0700 vdw 600 3.2500 0.1700 vdw 601 3.5500 0.0700 vdw 602 3.5500 0.0700 vdw 603 3.5000 0.0660 vdw 604 2.4200 0.0300 vdw 605 2.4200 0.0300 vdw 606 2.4200 0.0300 vdw 607 2.5000 0.0300 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 3.5000 0.0660 vdw 621 3.5000 0.0660 vdw 622 3.5000 0.0660 vdw 623 3.5500 0.2500 vdw 624 0.0000 0.0000 vdw 625 3.5500 0.0700 vdw 626 3.7500 0.1050 vdw 627 3.2500 0.1700 vdw 628 3.5000 0.0660 vdw 629 3.5000 0.0660 vdw 630 3.5000 0.0660 vdw 631 3.5500 0.0700 vdw 632 3.5500 0.0700 vdw 633 3.5500 0.0700 vdw 634 3.5500 0.0700 vdw 635 3.5500 0.0700 vdw 636 3.5500 0.0700 vdw 637 3.5500 0.2500 vdw 638 3.4730 0.0540 vdw 639 3.3000 0.0500 vdw 640 3.3000 0.0500 vdw 641 3.5500 0.0760 vdw 642 3.5000 0.0660 vdw 643 2.5000 0.0300 vdw 644 3.7500 0.0600 vdw 645 3.4730 0.0540 vdw 646 3.3000 0.0500 vdw 647 3.3000 0.0500 vdw 648 2.9500 0.0400 vdw 649 3.5500 0.0760 vdw 650 3.4000 0.3000 vdw 651 2.4200 0.0300 vdw 652 3.5000 0.0660 vdw 653 3.5000 0.0660 vdw 654 3.5000 0.0660 vdw 655 3.5500 0.0700 vdw 656 2.4200 0.0300 vdw 657 3.5500 0.0700 vdw 658 2.4200 0.0300 vdw 659 3.5500 0.0700 vdw 660 2.8500 0.0610 vdw 661 3.5500 0.0700 vdw 662 2.8500 0.0610 vdw 663 3.4700 0.4700 vdw 664 3.9050 0.1180 vdw 665 3.5500 0.0700 vdw 666 3.2500 0.0620 vdw 667 2.9400 0.0610 vdw 668 3.5500 0.0700 vdw 669 2.8500 0.0610 vdw 670 3.5500 0.0700 vdw 671 3.4700 0.4700 vdw 672 3.5500 0.0700 vdw 673 3.7500 0.6000 vdw 674 3.5000 0.0660 vdw 675 3.5500 0.2500 vdw 676 3.5500 0.0700 vdw 677 3.5500 0.0700 vdw 678 3.5500 0.0700 vdw 679 3.5500 0.0700 vdw 680 3.5500 0.0700 vdw 681 2.4200 0.0300 vdw 682 2.4200 0.0300 vdw 683 3.5500 0.0500 vdw 684 3.2500 0.1700 vdw 685 0.0000 0.0000 vdw 686 0.0000 0.0000 vdw 687 2.4200 0.0300 vdw 688 3.5000 0.0660 vdw 689 3.5000 0.0660 vdw 690 3.2500 0.1700 vdw 691 3.2500 0.1700 vdw 692 3.2500 0.1700 vdw 693 3.5500 0.0500 vdw 694 3.2000 0.1700 vdw 695 3.3000 0.0660 vdw 696 3.3000 0.0660 vdw 697 3.3000 0.0660 vdw 698 3.3000 0.0660 vdw 699 3.3000 0.0660 vdw 700 2.5000 0.0150 vdw 701 3.2500 0.1200 vdw 702 2.9600 0.1700 vdw 703 3.5000 0.0660 vdw 704 2.5000 0.0150 vdw 705 3.5000 0.0660 vdw 706 3.5000 0.0660 vdw 707 3.5000 0.0660 vdw 708 3.2500 0.1200 vdw 709 3.5500 0.0700 vdw 710 3.3000 0.0660 vdw 711 3.2500 0.1700 vdw 712 2.9600 0.2100 vdw 713 3.7500 0.1050 vdw 714 3.0000 0.1700 vdw 715 3.5000 0.0660 vdw 716 3.5000 0.0660 vdw 717 3.5000 0.0660 vdw 718 2.4200 0.0150 vdw 719 2.4200 0.0150 vdw 720 2.4200 0.0150 vdw 721 2.9000 0.1400 vdw 722 3.7400 0.2000 vdw 723 3.5000 0.0660 vdw 724 3.5000 0.0660 vdw 725 2.5000 0.0300 vdw 726 3.7400 0.2000 vdw 727 3.1181 0.0610 vdw 728 3.1500 0.1700 vdw 729 2.8600 0.2100 vdw 730 3.3000 0.1700 vdw 731 3.3000 0.1700 vdw 732 3.3000 0.1700 vdw 733 3.5000 0.0660 vdw 734 3.5000 0.0660 vdw 735 3.5000 0.0660 vdw 736 3.5000 0.0660 vdw 737 3.5000 0.0660 vdw 738 3.5000 0.0660 vdw 739 0.0000 0.0000 vdw 740 0.0000 0.0000 vdw 741 2.5000 0.0150 vdw 742 3.5000 0.0660 vdw 743 3.5000 0.0660 vdw 744 3.5000 0.0660 vdw 745 3.5000 0.0660 vdw 746 3.5500 0.0700 vdw 747 3.5500 0.0700 vdw 748 3.5500 0.0700 vdw 749 3.5000 0.0660 vdw 750 3.5000 0.0660 vdw 751 3.5000 0.0660 vdw 752 3.5000 0.0660 vdw 753 3.5000 0.0660 vdw 754 3.5000 0.0660 vdw 755 3.3000 0.0860 vdw 756 2.4200 0.0150 vdw 757 3.3000 0.2100 vdw 758 3.3000 0.1350 vdw 759 3.3000 0.1000 vdw 760 2.5000 0.0150 vdw 761 3.5000 0.0660 vdw 762 3.5000 0.0660 vdw 763 3.5000 0.0660 vdw 764 3.1200 0.1700 vdw 765 0.0000 0.0000 vdw 766 3.2500 0.1700 vdw 767 3.2500 0.1700 vdw 768 3.2500 0.1700 vdw 769 3.3000 0.2100 vdw 770 3.2500 0.1700 vdw 771 0.0000 0.0000 vdw 772 3.5000 0.0660 vdw 773 3.5000 0.0660 vdw 774 3.5000 0.0660 vdw 775 3.5000 0.0660 vdw 776 3.5500 0.0700 vdw 777 3.5500 0.0760 vdw 778 3.5500 0.0700 vdw 779 3.5500 0.0700 vdw 780 2.5000 0.0300 vdw 781 3.5000 0.0660 vdw 782 3.7500 0.1050 vdw 783 3.2500 0.1700 vdw 784 2.9600 0.2100 vdw 785 0.0000 0.0000 vdw 786 2.9400 0.0610 vdw 787 3.5000 0.0660 vdw 788 2.5000 0.0300 vdw 789 3.5000 0.0660 vdw 790 3.5000 0.0660 vdw 791 3.5000 0.0660 vdw 792 3.5000 0.0660 vdw 793 3.5000 0.0660 vdw 794 3.5000 0.0970 vdw 795 2.9500 0.0530 vdw 796 3.2500 0.0620 vdw 797 2.5000 0.0300 vdw 798 3.5000 0.0660 vdw 799 3.5000 0.0660 vdw 800 3.4000 0.3000 vdw 801 3.5000 0.0660 vdw 802 2.5000 0.0300 vdw 803 3.5000 0.0660 vdw 804 3.5000 0.0660 vdw 805 3.4700 0.4700 vdw 806 3.5000 0.0660 vdw 807 2.5000 0.0300 vdw 808 3.5000 0.0660 vdw 809 3.5000 0.0660 vdw 810 2.9400 0.0610 vdw 811 3.4000 0.3000 vdw 812 3.4700 0.4700 vdw 813 3.5500 0.0700 vdw 814 2.9000 0.1400 vdw 815 3.5000 0.0660 vdw 816 2.9000 0.0600 vdw 817 3.2500 0.1700 vdw 818 3.5500 0.0700 vdw 819 3.5000 0.0660 vdw 820 3.7500 0.1050 vdw 821 3.7500 0.1050 vdw 822 2.9600 0.2100 vdw 823 3.2500 0.1700 vdw 824 0.0000 0.0000 vdw 825 3.1200 0.1700 vdw 826 0.0000 0.0000 vdw 827 3.5000 0.0660 vdw 828 3.5000 0.0660 vdw 829 3.5500 0.0700 vdw 830 3.5500 0.0700 vdw 831 3.5500 0.0700 vdw 832 3.5500 0.0700 vdw 833 3.5500 0.0700 vdw 834 1.9600 0.0125 vdw 835 3.5000 0.0660 vdw 836 3.5000 0.0660 vdw 837 3.5000 0.0660 vdw 838 3.7500 0.6000 vdw 839 2.5000 0.0300 vdw 840 3.2500 0.1700 vdw 841 3.5500 0.0700 vdw 842 3.5500 0.0700 vdw 843 3.2500 0.1700 vdw 844 3.5500 0.0700 vdw 845 3.7500 0.1050 vdw 846 2.9600 0.2100 vdw 847 3.2500 0.1700 vdw 848 3.5000 0.0660 vdw 849 3.5000 0.0660 vdw 850 3.5000 0.0660 vdw 851 3.5000 0.0660 vdw 852 2.4200 0.0150 vdw 853 3.7500 0.1050 vdw 854 2.9600 0.2100 vdw 855 2.4200 0.0150 vdw 856 3.5000 0.0660 vdw 857 3.5000 0.0660 vdw 858 3.5000 0.0660 vdw 859 3.5000 0.0660 vdw 860 3.5000 0.0660 vdw 861 3.5000 0.0660 vdw 862 3.5000 0.0660 vdw 863 3.5000 0.0660 vdw 864 3.5000 0.0660 vdw 865 3.5000 0.0660 vdw 866 4.0000 0.1000 vdw 867 4.0000 0.1000 vdw 868 4.0000 0.1000 vdw 869 4.0000 0.1000 vdw 870 2.5000 0.0300 vdw 871 3.5000 0.0660 vdw 872 3.5000 0.0660 vdw 873 3.5000 0.0660 vdw 874 3.5000 0.0660 vdw 875 3.0800 0.7200 vdw 876 4.1800 0.11779 vdw 877 4.5100 0.0900 vdw 878 5.1500 0.0700 vdw 879 2.7000 0.018279 vdw 880 3.3500 0.002772 vdw 881 4.0600 0.000328 vdw 882 4.3200 0.000171 vdw 883 4.8200 0.000081 vdw 884 2.9100 0.875044 vdw 885 3.4700 0.449657 vdw 886 3.8200 0.118226 vdw 887 4.1800 0.047096 vdw 888 3.5000 0.0660 vdw 889 3.5000 0.0660 vdw 890 3.5000 0.0660 vdw 891 3.5000 0.0660 vdw 892 2.5000 0.0300 vdw 893 3.2500 0.1700 vdw 894 3.5500 0.0700 vdw 895 3.2500 0.1700 vdw 896 3.5500 0.0700 vdw 897 3.5500 0.0760 vdw 898 3.5500 0.0760 vdw 899 2.4200 0.0300 vdw 900 3.3000 0.0860 vdw 901 3.3000 0.0860 vdw 902 3.3000 0.0860 vdw 903 3.3000 0.0860 vdw 904 3.3000 0.0860 vdw 905 2.9600 0.2100 vdw 906 3.5000 0.0660 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 1 2 367.00 1.3800 bond 1 3 420.00 1.3570 bond 1 13 367.00 1.3600 bond 1 19 450.00 1.2790 bond 1 25 300.00 0.3000 bond 1 47 420.00 1.3400 bond 1 48 420.00 1.3540 bond 1 82 420.00 1.3540 bond 1 83 420.00 1.3540 bond 1 84 420.00 1.3540 bond 1 87 420.00 1.3540 bond 1 88 420.00 1.3540 bond 1 108 461.00 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 20 320.00 1.4250 bond 2 24 337.00 1.4490 bond 2 44 382.00 1.4480 bond 2 48 317.00 1.5100 bond 2 51 260.00 1.5260 bond 2 53 367.00 1.4710 bond 2 55 337.00 1.4630 bond 2 80 317.00 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 20 214.00 1.3270 bond 3 21 300.00 1.7900 bond 3 24 490.00 1.3350 bond 3 44 317.00 1.5220 bond 3 46 340.00 1.0900 bond 3 47 410.00 1.4440 bond 3 48 400.00 1.4900 bond 3 50 385.00 1.4600 bond 3 52 656.00 1.2500 bond 3 56 457.00 1.3580 bond 3 57 418.00 1.3880 bond 3 60 447.00 1.4190 bond 3 65 300.00 1.9800 bond 3 84 400.00 1.4900 bond 3 86 385.00 1.4600 bond 3 105 424.00 1.3830 bond 3 107 490.00 1.3350 bond 4 25 553.00 0.3000 bond 4 64 525.00 1.4800 bond 4 89 570.00 1.2290 bond 4 110 700.00 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 20 250.00 1.4700 bond 5 24 400.00 1.3800 bond 5 25 340.00 0.3000 bond 5 44 320.00 1.4500 bond 5 47 450.00 1.3700 bond 5 48 450.00 1.3640 bond 5 51 320.00 1.3800 bond 5 64 230.00 1.6100 bond 5 79 450.00 1.6700 bond 5 106 94.00 1.8000 bond 5 108 374.00 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 20 320.00 1.4250 bond 6 24 337.00 1.4490 bond 6 44 382.00 1.4480 bond 6 47 317.00 1.5100 bond 6 51 260.00 1.5260 bond 6 53 367.00 1.4710 bond 6 55 337.00 1.4630 bond 6 79 222.00 1.8100 bond 6 105 337.00 1.4750 bond 7 20 553.00 0.9450 bond 7 25 340.00 0.1000 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 20 320.00 1.4250 bond 10 24 337.00 1.4490 bond 10 44 382.00 1.4480 bond 10 105 337.00 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 79 222.00 1.7600 bond 12 12 469.00 1.4000 bond 12 48 469.00 1.4000 bond 12 60 469.00 1.4000 bond 12 81 469.00 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 20 320.00 1.4100 bond 13 21 245.00 1.7810 bond 13 22 340.00 1.7900 bond 13 24 337.00 1.4490 bond 13 25 340.00 0.3000 bond 13 44 382.00 1.4480 bond 13 46 340.00 1.0900 bond 13 47 317.00 1.5100 bond 13 48 317.00 1.5100 bond 13 50 317.00 1.5100 bond 13 51 268.00 1.5290 bond 13 53 367.00 1.4710 bond 13 55 337.00 1.4630 bond 13 56 337.00 1.4490 bond 13 57 337.00 1.4750 bond 13 60 317.00 1.5100 bond 13 64 212.00 1.8430 bond 13 65 245.00 1.9450 bond 13 66 200.00 2.1900 bond 13 79 340.00 1.7700 bond 13 80 317.00 1.4950 bond 13 83 317.00 1.5040 bond 13 84 317.00 1.5040 bond 13 85 317.00 1.5040 bond 13 87 317.00 1.4950 bond 13 90 337.00 1.4490 bond 13 91 280.00 1.5100 bond 13 95 532.80 1.4600 bond 13 101 382.00 1.4480 bond 13 102 375.00 1.4900 bond 13 104 212.00 1.8200 bond 13 105 337.00 1.4750 bond 13 107 337.00 1.4490 bond 13 108 187.00 1.8600 bond 13 109 317.00 1.5100 bond 14 14 530.00 1.3400 bond 15 17 274.00 1.3360 bond 15 48 250.00 1.7400 bond 16 16 166.00 2.0380 bond 16 19 300.00 1.6850 bond 16 24 250.00 1.7300 bond 16 25 340.00 0.5000 bond 16 47 250.00 1.7600 bond 16 48 250.00 1.7600 bond 16 61 250.00 1.7300 bond 16 82 250.00 1.7600 bond 16 84 250.00 1.7400 bond 16 91 222.00 1.8100 bond 16 108 144.00 2.1500 bond 17 25 340.00 0.1000 bond 18 18 550.00 1.1200 bond 18 19 650.00 1.1570 bond 18 48 400.00 1.4100 bond 18 56 550.00 1.2400 bond 19 19 1150.00 1.2100 bond 19 21 330.00 1.6370 bond 19 46 420.00 1.0800 bond 19 47 400.00 1.4260 bond 19 48 400.00 1.4510 bond 19 50 400.00 1.4260 bond 19 65 330.00 1.7840 bond 19 88 400.00 1.4510 bond 19 91 400.00 1.4510 bond 20 20 250.00 1.4700 bond 20 21 200.00 1.6900 bond 20 24 320.00 1.4500 bond 20 25 340.00 0.3000 bond 20 44 320.00 1.4500 bond 20 47 450.00 1.3700 bond 20 48 450.00 1.3640 bond 20 51 320.00 1.3800 bond 20 60 340.00 1.3600 bond 20 61 462.00 1.3990 bond 20 64 230.00 1.6100 bond 20 82 462.00 1.3570 bond 20 84 340.00 1.3600 bond 20 108 374.00 1.6400 bond 21 25 300.00 0.3000 bond 21 47 300.00 1.7250 bond 21 48 300.00 1.7250 bond 21 82 300.00 1.7250 bond 21 83 300.00 1.7250 bond 21 84 300.00 1.7250 bond 21 87 300.00 1.7250 bond 21 88 300.00 1.7250 bond 21 108 223.00 2.0200 bond 22 23 700.00 1.5300 bond 22 25 340.00 0.5000 bond 23 25 340.00 0.3000 bond 23 79 700.00 1.4400 bond 24 25 367.00 0.3000 bond 24 45 434.00 1.0100 bond 24 48 427.00 1.3810 bond 24 59 427.00 1.3810 bond 24 79 434.00 1.6700 bond 24 84 427.00 1.3810 bond 24 88 427.00 1.3810 bond 24 91 337.00 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340.00 1.0800 bond 46 91 340.00 1.0880 bond 46 95 532.80 1.0840 bond 46 108 166.00 1.4800 bond 46 109 340.00 1.0800 bond 47 47 549.00 1.3400 bond 47 48 427.00 1.4330 bond 47 50 549.00 1.3400 bond 47 57 448.00 1.3650 bond 47 58 367.00 1.0800 bond 47 65 300.00 1.9000 bond 47 66 250.00 2.0800 bond 47 86 385.00 1.4600 bond 47 91 317.00 1.5100 bond 47 105 448.00 1.3650 bond 47 110 700.00 1.3050 bond 48 48 469.00 1.4000 bond 48 49 367.00 1.0800 bond 48 50 427.00 1.4330 bond 48 53 400.00 1.4500 bond 48 55 481.00 1.3400 bond 48 56 483.00 1.3390 bond 48 57 427.00 1.3810 bond 48 60 469.00 1.4040 bond 48 61 414.00 1.3910 bond 48 64 220.00 1.7800 bond 48 65 300.00 1.8700 bond 48 66 250.00 2.0800 bond 48 79 340.00 1.7700 bond 48 81 469.00 1.4000 bond 48 84 546.00 1.3670 bond 48 86 469.00 1.4000 bond 48 88 469.00 1.4210 bond 48 91 317.00 1.4900 bond 48 101 382.00 1.3850 bond 48 102 400.00 1.4600 bond 48 109 427.00 1.4330 bond 49 59 367.00 1.0800 bond 49 62 340.00 1.0800 bond 49 82 367.00 1.0800 bond 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1.4490 bond 91 91 260.00 1.5200 bond 102 103 550.00 1.2250 bond 108 108 94.00 2.3200 bond 109 109 549.00 1.3450 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 25 1 25 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 6 2 6 63.00 112.40 angle 5 2 6 80.00 109.50 angle 2 2 10 63.00 112.40 angle 3 2 10 63.00 112.40 angle 6 2 10 63.00 112.40 angle 10 2 10 63.00 112.40 angle 5 2 10 80.00 109.50 angle 10 2 12 63.00 114.00 angle 6 2 13 63.00 112.40 angle 10 2 15 50.00 108.60 angle 2 2 16 50.00 114.70 angle 10 2 16 50.00 114.70 angle 2 2 20 80.00 109.50 angle 6 2 20 80.00 109.50 angle 10 2 20 80.00 109.50 angle 3 2 24 80.00 110.30 angle 2 2 24 80.00 111.20 angle 2 2 44 56.20 109.47 angle 6 2 44 56.20 109.47 angle 10 2 44 56.20 109.47 angle 13 2 44 56.20 109.47 angle 3 2 44 80.00 111.20 angle 2 2 48 63.00 112.40 angle 10 2 48 63.00 114.00 angle 2 2 51 63.00 112.40 angle 6 2 51 63.00 112.40 angle 2 2 53 80.00 111.20 angle 2 2 55 80.00 111.20 angle 10 2 80 63.00 115.60 angle 2 3 4 80.00 120.40 angle 1 3 4 80.00 121.00 angle 3 3 4 80.00 121.40 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 5 3 10 70.00 115.00 angle 4 3 10 80.00 120.40 angle 5 3 12 70.00 120.00 angle 12 3 12 85.00 120.00 angle 5 3 13 70.00 108.00 angle 13 3 13 70.00 116.00 angle 1 3 13 80.00 111.00 angle 3 3 13 80.00 117.20 angle 4 3 13 80.00 120.40 angle 10 3 20 81.00 111.40 angle 13 3 20 81.00 111.40 angle 4 3 20 83.00 123.40 angle 13 3 21 75.00 109.00 angle 4 3 21 75.00 119.00 angle 24 3 24 70.00 114.20 angle 2 3 24 70.00 116.60 angle 3 3 24 70.00 116.60 angle 6 3 24 70.00 116.60 angle 10 3 24 70.00 116.60 angle 13 3 24 70.00 116.60 angle 4 3 24 80.00 122.90 angle 20 3 24 81.00 111.40 angle 13 3 44 70.00 116.00 angle 4 3 44 80.00 120.40 angle 13 3 46 35.00 115.00 angle 46 3 46 35.00 115.00 angle 4 3 46 35.00 123.00 angle 24 3 46 40.00 114.00 angle 5 3 46 40.00 115.00 angle 20 3 46 40.00 115.00 angle 24 3 47 70.00 115.50 angle 4 3 47 80.00 125.30 angle 46 3 48 35.00 115.00 angle 24 3 48 70.00 115.50 angle 13 3 48 70.00 116.00 angle 5 3 48 70.00 120.00 angle 4 3 48 80.00 120.40 angle 20 3 48 81.00 111.40 angle 48 3 48 85.00 120.00 angle 13 3 50 70.00 116.00 angle 46 3 50 80.00 116.00 angle 4 3 50 80.00 124.00 angle 10 3 52 65.00 117.00 angle 2 3 52 70.00 117.00 angle 6 3 52 70.00 117.00 angle 13 3 52 70.00 117.00 angle 48 3 52 70.00 117.00 angle 4 3 52 80.00 126.00 angle 52 3 52 80.00 126.00 angle 46 3 56 35.00 122.00 angle 4 3 56 80.00 122.50 angle 47 3 57 70.00 114.10 angle 56 3 57 70.00 118.60 angle 57 3 57 70.00 118.60 angle 4 3 57 80.00 120.60 angle 24 3 60 70.00 111.30 angle 57 3 60 70.00 111.30 angle 4 3 60 80.00 128.80 angle 13 3 65 75.00 109.00 angle 4 3 65 75.00 119.00 angle 44 3 84 70.00 116.00 angle 4 3 84 80.00 120.40 angle 4 3 87 80.00 128.20 angle 57 3 105 70.00 115.40 angle 56 3 105 70.00 118.60 angle 4 3 105 80.00 120.90 angle 13 3 107 70.00 116.60 angle 4 3 107 80.00 122.90 angle 25 4 25 10.00 117.00 angle 3 4 25 35.00 113.00 angle 3 5 7 35.00 113.00 angle 2 5 7 55.00 108.50 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 24 49.00 105.40 angle 25 5 25 5.00 109.47 angle 7 5 25 10.00 109.47 angle 13 5 25 10.00 109.47 angle 7 5 47 35.00 109.00 angle 25 5 48 10.00 109.47 angle 7 5 48 35.00 113.00 angle 7 5 51 55.00 108.50 angle 7 5 64 55.00 108.50 angle 13 5 64 100.00 120.50 angle 7 5 79 74.00 110.00 angle 7 5 106 100.00 126.00 angle 5 7 25 10.00 109.47 angle 25 7 25 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 3 10 6 63.00 111.10 angle 6 10 6 63.00 111.50 angle 2 10 6 63.00 112.40 angle 5 10 6 80.00 109.50 angle 3 10 10 63.00 111.10 angle 2 10 10 63.00 111.50 angle 6 10 10 63.00 111.50 angle 10 10 10 63.00 111.50 angle 5 10 10 80.00 109.50 angle 2 10 20 80.00 109.50 angle 6 10 20 80.00 109.50 angle 10 10 20 80.00 109.50 angle 3 10 24 63.00 110.10 angle 6 10 24 80.00 109.50 angle 2 10 24 80.00 109.70 angle 10 10 24 80.00 109.70 angle 2 10 44 56.20 109.47 angle 6 10 44 56.20 109.47 angle 10 10 44 56.20 109.47 angle 13 10 44 56.20 109.47 angle 3 10 44 80.00 109.70 angle 2 10 48 63.00 112.40 angle 20 10 48 80.00 109.50 angle 2 10 105 80.00 109.50 angle 10 10 105 80.00 109.50 angle 20 10 105 80.00 109.50 angle 2 11 2 70.00 124.00 angle 2 11 6 70.00 124.00 angle 6 11 6 70.00 124.00 angle 2 11 9 70.00 118.00 angle 6 11 9 70.00 118.00 angle 9 11 10 70.00 118.00 angle 2 11 10 70.00 124.00 angle 6 11 10 70.00 124.00 angle 10 11 10 70.00 124.00 angle 2 11 11 70.00 118.00 angle 6 11 11 70.00 118.00 angle 9 11 11 70.00 118.00 angle 10 11 11 70.00 118.00 angle 11 11 11 70.00 118.00 angle 9 11 13 70.00 118.00 angle 11 11 13 70.00 118.00 angle 2 11 13 70.00 124.00 angle 6 11 13 70.00 124.00 angle 10 11 13 70.00 124.00 angle 13 11 13 70.00 124.00 angle 9 11 14 70.00 118.00 angle 11 11 14 70.00 118.00 angle 9 11 79 70.00 118.00 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 48 85.00 120.00 angle 12 12 60 85.00 120.00 angle 12 12 81 85.00 120.00 angle 1 13 1 77.00 109.10 angle 2 13 2 40.00 109.50 angle 1 13 3 50.00 109.50 angle 2 13 3 63.00 111.10 angle 3 13 3 63.00 111.10 angle 2 13 6 40.00 109.50 angle 6 13 6 40.00 109.50 angle 3 13 6 63.00 109.50 angle 1 13 13 50.00 109.50 angle 5 13 13 50.00 109.50 angle 13 13 13 58.35 112.70 angle 3 13 13 63.00 111.10 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 3 13 20 50.00 109.50 angle 13 13 20 50.00 109.50 angle 3 13 21 69.00 109.80 angle 13 13 21 69.00 109.80 angle 21 13 21 78.00 111.70 angle 13 13 22 50.00 108.60 angle 20 13 24 50.00 109.50 angle 3 13 24 63.00 110.10 angle 2 13 24 80.00 109.70 angle 13 13 24 80.00 109.70 angle 16 13 44 50.00 114.70 angle 2 13 44 56.20 109.47 angle 6 13 44 56.20 109.47 angle 10 13 44 56.20 109.47 angle 13 13 44 56.20 109.47 angle 3 13 44 80.00 111.20 angle 46 13 46 33.00 107.80 angle 18 13 46 35.00 108.50 angle 19 13 46 35.00 108.50 angle 2 13 46 35.00 109.50 angle 3 13 46 35.00 109.50 angle 5 13 46 35.00 109.50 angle 15 13 46 35.00 109.50 angle 16 13 46 35.00 109.50 angle 20 13 46 35.00 109.50 angle 22 13 46 35.00 109.50 angle 24 13 46 35.00 109.50 angle 44 13 46 35.00 109.50 angle 13 13 46 37.50 110.70 angle 1 13 46 40.00 107.00 angle 21 13 46 51.00 107.60 angle 46 13 47 35.00 109.50 angle 1 13 47 50.00 109.50 angle 13 13 47 63.00 111.10 angle 47 13 47 63.00 112.40 angle 46 13 48 35.00 109.50 angle 47 13 48 40.00 109.50 angle 48 13 48 40.00 109.50 angle 1 13 48 50.00 109.50 angle 5 13 48 50.00 109.50 angle 20 13 48 50.00 109.50 angle 16 13 48 50.00 114.70 angle 3 13 48 63.00 112.00 angle 2 13 48 63.00 114.00 angle 13 13 48 63.00 114.00 angle 44 13 48 80.00 111.20 angle 46 13 50 35.00 109.50 angle 46 13 51 37.50 110.70 angle 5 13 51 50.00 109.50 angle 13 13 51 58.35 112.70 angle 46 13 53 35.00 109.50 angle 3 13 53 80.00 111.20 angle 13 13 53 80.00 111.20 angle 46 13 55 35.00 109.50 angle 13 13 55 80.00 111.20 angle 46 13 56 35.00 109.50 angle 3 13 56 63.00 110.10 angle 13 13 56 65.00 109.00 angle 46 13 57 35.00 109.50 angle 48 13 57 80.00 111.20 angle 46 13 60 35.00 109.50 angle 13 13 60 63.00 114.00 angle 46 13 64 41.00 109.50 angle 13 13 64 43.00 109.50 angle 48 13 64 43.00 109.50 angle 46 13 65 51.00 107.60 angle 3 13 65 69.00 109.80 angle 13 13 65 69.00 110.00 angle 48 13 65 69.00 110.00 angle 65 13 65 78.00 111.70 angle 46 13 66 75.00 111.00 angle 13 13 66 75.00 112.00 angle 46 13 79 35.00 109.50 angle 13 13 79 50.00 108.60 angle 1 13 79 50.00 109.50 angle 46 13 80 35.00 109.50 angle 13 13 80 63.00 115.60 angle 46 13 83 35.00 109.50 angle 13 13 83 63.00 114.00 angle 46 13 84 35.00 109.50 angle 16 13 84 50.00 114.70 angle 13 13 84 63.00 114.00 angle 46 13 85 35.00 109.50 angle 13 13 85 63.00 114.00 angle 46 13 87 35.00 109.50 angle 13 13 87 63.00 115.60 angle 46 13 90 35.00 109.50 angle 13 13 90 80.00 110.00 angle 3 13 90 80.00 113.00 angle 46 13 91 37.50 110.70 angle 46 13 95 35.00 105.00 angle 13 13 95 63.00 105.00 angle 46 13 101 35.00 109.50 angle 13 13 101 80.00 111.20 angle 46 13 102 35.00 105.00 angle 13 13 102 63.00 111.10 angle 46 13 104 41.00 109.50 angle 13 13 104 43.00 109.50 angle 46 13 105 35.00 109.50 angle 13 13 105 50.00 109.50 angle 20 13 105 50.00 109.50 angle 46 13 107 35.00 109.50 angle 13 13 107 80.00 109.70 angle 46 13 108 35.00 109.50 angle 13 13 108 60.00 112.00 angle 2 14 2 70.00 124.00 angle 2 14 6 70.00 124.00 angle 6 14 6 70.00 124.00 angle 2 14 9 70.00 118.00 angle 6 14 9 70.00 118.00 angle 9 14 10 70.00 118.00 angle 2 14 10 70.00 124.00 angle 6 14 10 70.00 124.00 angle 10 14 10 70.00 124.00 angle 2 14 11 70.00 118.00 angle 6 14 11 70.00 118.00 angle 9 14 11 70.00 118.00 angle 10 14 11 70.00 118.00 angle 11 14 11 70.00 118.00 angle 9 14 13 70.00 118.00 angle 11 14 13 70.00 118.00 angle 2 14 13 70.00 124.00 angle 6 14 13 70.00 124.00 angle 10 14 13 70.00 124.00 angle 13 14 13 70.00 124.00 angle 2 14 14 70.00 118.00 angle 6 14 14 70.00 118.00 angle 9 14 14 70.00 118.00 angle 10 14 14 70.00 118.00 angle 11 14 14 70.00 118.00 angle 13 14 14 70.00 118.00 angle 14 14 14 70.00 118.00 angle 17 15 17 35.00 92.07 angle 2 15 17 44.00 96.00 angle 6 15 17 44.00 96.00 angle 13 15 17 44.00 96.00 angle 25 15 25 5.00 109.47 angle 13 15 25 10.00 109.47 angle 33 15 33 10.00 160.00 angle 2 15 33 150.00 96.70 angle 6 15 33 150.00 96.70 angle 13 15 33 150.00 96.70 angle 17 15 33 150.00 96.70 angle 17 15 48 50.00 96.00 angle 2 16 6 62.00 98.90 angle 13 16 13 62.00 98.90 angle 2 16 16 68.00 103.70 angle 6 16 16 68.00 103.70 angle 13 16 16 68.00 103.70 angle 13 16 19 65.00 100.00 angle 25 16 25 5.00 109.47 angle 13 16 25 10.00 109.47 angle 33 16 33 10.00 160.00 angle 2 16 33 150.00 96.70 angle 6 16 33 150.00 96.70 angle 13 16 33 150.00 96.70 angle 16 16 33 150.00 96.70 angle 13 16 48 62.00 104.20 angle 47 16 48 62.00 104.20 angle 24 16 60 74.00 92.40 angle 25 16 61 10.00 130.00 angle 25 16 82 10.00 130.00 angle 60 16 82 74.00 97.00 angle 25 16 84 10.00 130.00 angle 82 16 84 74.00 90.00 angle 60 16 84 74.00 97.00 angle 84 16 84 74.00 97.00 angle 13 16 91 62.00 94.00 angle 15 17 25 10.00 109.47 angle 25 17 25 33.00 109.47 angle 13 18 19 150.00 180.00 angle 19 18 48 170.00 180.00 angle 18 18 56 100.00 180.00 angle 13 19 18 150.00 180.00 angle 16 19 19 140.00 180.00 angle 13 19 19 150.00 180.00 angle 18 19 25 10.00 90.00 angle 19 19 46 112.00 180.00 angle 18 19 47 150.00 180.00 angle 19 19 47 160.00 180.00 angle 18 19 48 150.00 180.00 angle 19 19 48 160.00 180.00 angle 19 19 50 160.00 180.00 angle 18 19 55 150.00 180.00 angle 18 19 88 150.00 180.00 angle 2 20 2 100.00 111.80 angle 2 20 3 83.00 116.90 angle 3 20 6 83.00 116.90 angle 2 20 6 100.00 111.80 angle 2 20 7 55.00 108.50 angle 7 20 10 55.00 108.50 angle 3 20 10 83.00 116.90 angle 10 20 10 100.00 111.80 angle 13 20 13 60.00 109.50 angle 3 20 13 83.00 116.90 angle 25 20 25 5.00 109.47 angle 13 20 25 10.00 109.47 angle 13 20 47 75.00 111.00 angle 25 20 48 10.00 109.47 angle 13 20 48 75.00 111.00 angle 47 20 48 75.00 111.00 angle 48 20 48 75.00 111.00 angle 3 20 48 83.00 116.90 angle 2 20 48 100.00 111.80 angle 13 20 51 60.00 109.50 angle 2 20 51 100.00 113.00 angle 6 20 51 100.00 113.00 angle 10 20 51 100.00 113.00 angle 24 20 60 70.00 104.50 angle 25 20 61 10.00 125.00 angle 2 20 64 100.00 120.50 angle 6 20 64 100.00 120.50 angle 10 20 64 100.00 120.50 angle 13 20 64 100.00 120.50 angle 48 20 64 100.00 120.50 angle 64 20 64 100.00 120.50 angle 25 20 82 10.00 125.00 angle 60 20 82 70.00 106.50 angle 82 20 82 70.00 107.00 angle 25 20 84 10.00 125.00 angle 82 20 84 70.00 104.00 angle 60 20 84 70.00 106.50 angle 84 20 84 70.00 106.50 angle 61 20 84 70.00 108.90 angle 108 20 108 20.00 145.00 angle 13 20 108 40.00 130.00 angle 25 21 25 33.00 109.47 angle 13 22 13 62.00 96.00 angle 13 22 23 74.00 107.00 angle 23 22 25 10.00 90.00 angle 2 24 3 50.00 121.90 angle 3 24 3 70.00 126.40 angle 3 24 5 46.00 115.70 angle 2 24 6 50.00 121.90 angle 3 24 6 50.00 121.90 angle 2 24 10 50.00 118.00 angle 3 24 10 50.00 121.90 angle 13 24 13 50.00 118.00 angle 3 24 13 50.00 121.90 angle 3 24 16 70.00 112.00 angle 3 24 20 70.00 108.60 angle 3 24 25 10.00 109.50 angle 25 24 45 10.00 100.00 angle 5 24 45 35.00 110.20 angle 3 24 45 35.00 119.80 angle 45 24 45 35.00 120.00 angle 2 24 45 38.00 118.40 angle 6 24 45 38.00 118.40 angle 10 24 45 38.00 118.40 angle 13 24 45 38.00 118.40 angle 45 24 48 35.00 119.80 angle 13 24 48 50.00 118.00 angle 3 24 48 50.00 121.90 angle 48 24 48 70.00 118.00 angle 54 24 54 35.00 120.00 angle 45 24 59 35.00 118.00 angle 3 24 59 70.00 125.20 angle 13 24 79 50.00 120.00 angle 45 24 79 100.00 111.00 angle 45 24 84 35.00 119.80 angle 48 24 84 70.00 118.00 angle 16 24 86 70.00 117.00 angle 45 24 87 35.00 119.80 angle 48 24 87 70.00 118.00 angle 45 24 88 35.00 119.80 angle 48 24 88 70.00 118.00 angle 45 24 91 40.00 113.00 angle 3 24 91 55.00 128.00 angle 48 24 103 70.00 121.00 angle 3 24 106 20.00 126.00 angle 25 25 25 33.00 109.47 angle 32 31 32 75.00 104.52 angle 32 31 33 50.00 52.26 angle 35 34 35 34.05 104.52 angle 37 36 37 75.00 109.50 angle 37 36 38 50.00 54.75 angle 40 39 40 75.00 104.52 angle 41 39 41 50.00 109.47 angle 40 39 41 50.00 110.6948 angle 43 42 43 75.00 109.47 angle 2 44 2 51.80 107.20 angle 2 44 6 51.80 107.20 angle 6 44 6 51.80 107.20 angle 2 44 10 51.80 107.20 angle 6 44 10 51.80 107.20 angle 10 44 10 51.80 107.20 angle 2 44 13 51.80 107.20 angle 6 44 13 51.80 107.20 angle 10 44 13 51.80 107.20 angle 13 44 13 51.80 107.20 angle 3 44 13 63.00 111.10 angle 25 44 45 10.00 100.00 angle 13 44 45 35.00 109.50 angle 2 44 45 43.20 108.10 angle 6 44 45 43.20 108.10 angle 10 44 45 43.20 108.10 angle 45 44 45 43.60 106.40 angle 25 44 48 10.00 109.50 angle 45 44 48 35.00 116.00 angle 13 44 48 50.00 116.00 angle 48 44 48 50.00 116.00 angle 3 44 48 63.00 112.00 angle 45 44 79 35.00 115.00 angle 13 44 79 50.00 108.60 angle 48 44 79 50.00 108.60 angle 48 44 91 50.00 109.50 angle 25 45 25 33.00 109.47 angle 25 45 44 10.00 109.50 angle 25 46 25 33.00 109.47 angle 13 46 25 37.50 109.47 angle 1 47 1 80.00 108.00 angle 1 47 3 80.00 121.50 angle 3 47 6 85.00 119.70 angle 3 47 13 70.00 119.70 angle 13 47 13 70.00 130.00 angle 25 47 46 10.00 90.00 angle 20 47 46 35.00 114.50 angle 13 47 46 35.00 117.00 angle 46 47 46 35.00 117.00 angle 3 47 46 35.00 119.70 angle 19 47 46 35.00 120.00 angle 1 47 46 50.00 112.00 angle 21 47 46 60.00 114.00 angle 25 47 47 2.00 90.00 angle 46 47 47 35.00 120.00 angle 5 47 47 70.00 123.00 angle 20 47 47 70.00 123.00 angle 13 47 47 70.00 124.00 angle 19 47 47 70.00 124.00 angle 21 47 47 75.00 121.50 angle 1 47 47 80.00 121.50 angle 16 47 47 85.00 119.40 angle 3 47 47 85.00 120.70 angle 46 47 48 35.00 123.30 angle 47 47 48 85.00 117.00 angle 13 47 48 85.00 119.70 angle 25 47 50 2.00 90.00 angle 46 47 50 35.00 120.00 angle 5 47 50 70.00 123.00 angle 20 47 50 70.00 123.00 angle 13 47 50 70.00 124.00 angle 46 47 57 35.00 119.10 angle 13 47 57 70.00 120.00 angle 20 47 57 70.00 120.00 angle 47 47 57 70.00 121.20 angle 16 47 57 85.00 119.40 angle 57 47 58 35.00 119.10 angle 47 47 58 35.00 119.70 angle 46 47 65 60.00 114.00 angle 47 47 65 75.00 120.00 angle 46 47 91 35.00 135.00 angle 3 47 91 70.00 119.70 angle 47 47 91 70.00 124.00 angle 46 47 105 35.00 119.10 angle 58 47 105 35.00 119.10 angle 13 47 105 70.00 120.00 angle 20 47 105 70.00 120.00 angle 47 47 105 70.00 121.20 angle 16 47 105 85.00 119.40 angle 46 47 110 40.00 121.00 angle 13 47 110 80.00 122.00 angle 48 47 110 80.00 122.00 angle 1 47 110 80.00 125.00 angle 2 48 12 70.00 120.00 angle 12 48 12 85.00 120.00 angle 3 48 13 70.00 119.70 angle 25 48 48 10.00 90.00 angle 48 48 48 63.00 120.00 angle 2 48 48 70.00 120.00 angle 5 48 48 70.00 120.00 angle 10 48 48 70.00 120.00 angle 13 48 48 70.00 120.00 angle 15 48 48 70.00 120.00 angle 19 48 48 70.00 120.00 angle 20 48 48 70.00 120.00 angle 24 48 48 70.00 120.00 angle 44 48 48 70.00 120.00 angle 47 48 48 70.00 124.00 angle 21 48 48 75.00 120.00 angle 1 48 48 80.00 120.00 angle 18 48 48 80.00 120.00 angle 16 48 48 85.00 119.40 angle 3 48 48 85.00 120.00 angle 25 48 49 2.00 90.00 angle 24 48 49 35.00 119.10 angle 3 48 49 35.00 120.00 angle 48 48 49 35.00 120.00 angle 48 48 50 70.00 124.00 angle 48 48 53 70.00 120.00 angle 55 48 55 70.00 120.00 angle 47 48 55 70.00 120.10 angle 48 48 55 70.00 120.10 angle 49 48 56 35.00 116.00 angle 13 48 56 70.00 116.00 angle 44 48 56 70.00 116.00 angle 55 48 56 70.00 119.30 angle 5 48 56 70.00 120.00 angle 47 48 56 70.00 121.50 angle 50 48 56 70.00 121.50 angle 48 48 56 70.00 124.00 angle 21 48 56 75.00 120.00 angle 49 48 57 35.00 120.00 angle 48 48 57 70.00 108.70 angle 55 48 57 70.00 116.00 angle 13 48 57 70.00 120.00 angle 47 48 57 70.00 121.50 angle 56 48 57 70.00 123.30 angle 49 48 60 35.00 120.00 angle 48 48 60 63.00 120.00 angle 57 48 60 70.00 108.70 angle 56 48 60 70.00 117.30 angle 55 48 60 70.00 123.50 angle 2 48 60 70.00 128.60 angle 13 48 60 70.00 128.60 angle 49 48 61 35.00 119.10 angle 48 48 61 70.00 108.70 angle 57 48 61 70.00 123.30 angle 48 48 64 85.00 119.40 angle 48 48 65 75.00 120.00 angle 48 48 66 75.00 120.00 angle 48 48 79 85.00 119.40 angle 49 48 81 35.00 120.00 angle 48 48 81 85.00 120.00 angle 49 48 84 35.00 126.90 angle 60 48 84 63.00 106.40 angle 48 48 84 70.00 107.40 angle 49 48 86 35.00 120.00 angle 48 48 86 63.00 120.00 angle 56 48 86 70.00 124.00 angle 49 48 88 35.00 128.20 angle 101 48 101 70.00 111.80 angle 56 48 101 70.00 124.10 angle 48 48 102 85.00 120.00 angle 48 48 109 70.00 124.00 angle 25 50 46 10.00 90.00 angle 19 50 46 35.00 120.00 angle 25 50 47 2.00 90.00 angle 46 50 47 35.00 120.00 angle 3 50 47 70.00 118.70 angle 13 50 47 70.00 124.00 angle 46 50 48 35.00 123.30 angle 47 50 48 85.00 117.00 angle 25 50 50 2.00 90.00 angle 46 50 50 35.00 120.00 angle 13 50 50 70.00 124.00 angle 47 50 50 70.00 124.00 angle 50 50 84 35.00 106.00 angle 46 50 84 35.00 122.00 angle 46 50 109 35.00 120.00 angle 13 50 109 70.00 124.00 angle 47 50 109 70.00 124.00 angle 6 51 6 40.00 109.50 angle 5 51 13 50.00 109.50 angle 13 51 20 50.00 109.50 angle 2 51 20 80.00 109.50 angle 6 51 20 80.00 109.50 angle 5 51 20 92.60 111.55 angle 20 51 20 92.60 111.55 angle 46 51 46 33.00 109.50 angle 5 51 46 35.00 109.50 angle 20 51 46 35.00 109.50 angle 13 51 46 37.50 110.70 angle 46 51 105 35.00 109.50 angle 13 51 105 50.00 109.50 angle 20 51 105 50.00 109.50 angle 13 53 13 50.00 113.00 angle 13 53 25 10.00 100.00 angle 45 53 45 43.60 109.50 angle 25 53 48 10.00 100.00 angle 13 53 48 55.00 114.00 angle 2 53 54 35.00 109.50 angle 6 53 54 35.00 109.50 angle 13 53 54 35.00 109.50 angle 48 53 54 35.00 109.50 angle 54 53 54 35.00 109.50 angle 25 53 82 10.00 100.00 angle 13 55 13 50.00 118.00 angle 45 55 45 35.00 113.00 angle 13 55 45 35.00 118.40 angle 45 55 48 35.00 120.00 angle 2 55 48 50.00 123.20 angle 6 55 48 50.00 123.20 angle 13 55 48 50.00 123.20 angle 2 55 54 35.00 118.40 angle 13 55 54 35.00 118.40 angle 48 55 54 35.00 120.00 angle 54 55 54 35.00 120.00 angle 45 55 59 35.00 120.00 angle 3 56 13 70.00 120.50 angle 13 56 18 70.00 120.00 angle 25 56 48 5.00 120.00 angle 45 56 48 35.00 113.00 angle 13 56 48 50.00 118.00 angle 48 56 48 70.00 117.00 angle 3 56 48 70.00 120.50 angle 13 56 56 70.00 117.00 angle 48 56 56 70.00 117.00 angle 25 56 59 5.00 119.80 angle 48 56 59 70.00 118.60 angle 59 56 59 70.00 118.60 angle 59 56 60 70.00 111.00 angle 48 56 60 70.00 112.20 angle 59 56 82 70.00 111.00 angle 48 56 86 70.00 117.00 angle 13 56 103 70.00 114.00 angle 3 57 3 70.00 126.40 angle 3 57 45 35.00 116.80 angle 45 57 47 35.00 119.20 angle 3 57 47 70.00 121.60 angle 45 57 48 35.00 118.00 angle 3 57 48 70.00 125.20 angle 48 57 48 70.00 125.20 angle 45 57 60 30.00 125.80 angle 13 57 60 70.00 125.80 angle 60 57 61 56.00 113.10 angle 45 57 61 56.00 118.40 angle 13 57 61 70.00 118.40 angle 48 57 61 70.00 118.40 angle 45 57 62 30.00 128.80 angle 60 57 62 70.00 105.40 angle 48 57 62 70.00 109.80 angle 13 57 62 70.00 128.80 angle 45 57 81 35.00 123.10 angle 45 57 82 35.00 120.00 angle 61 57 82 56.00 113.10 angle 60 57 82 70.00 109.80 angle 45 57 84 35.00 120.00 angle 61 57 84 56.00 113.10 angle 60 57 84 70.00 109.80 angle 82 57 84 70.00 109.80 angle 84 57 84 70.00 109.80 angle 81 57 84 70.00 111.60 angle 45 57 85 35.00 120.00 angle 82 57 85 70.00 109.80 angle 24 59 55 70.00 116.00 angle 49 59 56 35.00 115.45 angle 13 59 56 70.00 115.50 angle 55 59 56 70.00 119.30 angle 24 59 56 70.00 123.30 angle 56 59 56 70.00 129.10 angle 56 59 63 35.00 115.45 angle 13 60 48 70.00 120.00 angle 48 60 48 85.00 134.90 angle 56 60 57 70.00 126.20 angle 57 60 60 70.00 106.20 angle 20 60 60 70.00 110.60 angle 16 60 60 70.00 111.00 angle 13 60 60 70.00 120.00 angle 24 60 60 70.00 127.70 angle 56 60 60 70.00 127.70 angle 48 60 60 85.00 117.30 angle 3 60 60 85.00 119.20 angle 60 60 61 70.00 111.00 angle 24 60 61 70.00 126.20 angle 3 60 61 70.00 130.00 angle 48 60 61 70.00 132.40 angle 12 60 80 85.00 134.90 angle 48 60 80 85.00 134.90 angle 80 60 81 85.00 108.80 angle 12 60 81 85.00 116.20 angle 48 60 81 85.00 116.20 angle 3 60 84 70.00 130.00 angle 60 60 87 70.00 107.30 angle 57 60 87 70.00 107.70 angle 81 60 87 85.00 108.80 angle 12 60 87 85.00 134.90 angle 48 60 87 85.00 134.90 angle 60 60 105 70.00 106.20 angle 56 60 105 70.00 126.20 angle 48 61 48 70.00 125.20 angle 25 61 57 10.00 125.00 angle 25 61 61 10.00 125.00 angle 60 61 62 70.00 103.80 angle 25 61 82 10.00 125.00 angle 61 61 82 70.00 109.00 angle 60 61 82 70.00 110.00 angle 82 61 83 70.00 110.00 angle 57 61 84 70.00 104.10 angle 82 61 84 70.00 110.00 angle 57 61 88 70.00 104.10 angle 20 61 88 70.00 105.30 angle 49 62 57 35.00 120.00 angle 49 62 61 35.00 120.00 angle 57 62 61 70.00 113.90 angle 57 62 63 35.00 123.05 angle 61 62 63 35.00 123.05 angle 49 62 105 35.00 120.00 angle 63 62 105 35.00 123.05 angle 61 62 105 70.00 113.90 angle 5 64 5 45.00 102.60 angle 4 64 5 100.00 108.23 angle 4 64 13 45.00 109.50 angle 5 64 20 45.00 102.60 angle 20 64 20 45.00 102.60 angle 13 64 20 45.00 109.50 angle 4 64 20 100.00 108.23 angle 4 64 48 45.00 109.50 angle 5 64 48 45.00 109.50 angle 20 64 48 45.00 109.50 angle 5 64 52 45.00 108.23 angle 13 64 52 45.00 109.50 angle 20 64 52 100.00 108.23 angle 52 64 52 140.00 119.90 angle 25 65 25 33.00 109.47 angle 25 66 25 33.00 109.47 angle 78 77 78 150.00 180.00 angle 6 79 11 62.00 98.90 angle 13 79 13 62.00 102.00 angle 5 79 13 75.00 96.40 angle 5 79 23 74.00 108.70 angle 13 79 23 74.00 108.90 angle 23 79 23 104.00 119.00 angle 13 79 24 100.00 103.00 angle 23 79 24 120.00 107.00 angle 13 79 44 62.00 102.00 angle 23 79 44 74.00 108.90 angle 13 79 48 62.00 102.00 angle 23 79 48 74.00 107.20 angle 5 79 48 75.00 96.40 angle 24 79 48 100.00 103.00 angle 13 79 82 62.00 102.00 angle 46 80 60 35.00 126.80 angle 2 80 60 70.00 128.60 angle 13 80 60 70.00 128.60 angle 46 80 84 35.00 126.80 angle 2 80 84 70.00 125.00 angle 13 80 84 70.00 125.00 angle 60 80 84 85.00 106.40 angle 12 81 57 70.00 132.80 angle 48 81 57 70.00 132.80 angle 57 81 60 70.00 104.40 angle 12 81 60 85.00 122.70 angle 48 81 60 85.00 122.70 angle 13 82 16 70.00 125.00 angle 16 82 24 70.00 125.00 angle 16 82 44 70.00 120.20 angle 20 82 49 35.00 117.00 angle 16 82 49 35.00 125.00 angle 49 82 57 35.00 120.00 angle 57 82 57 70.00 120.00 angle 13 82 57 70.00 125.00 angle 48 82 57 70.00 125.00 angle 56 82 57 70.00 126.20 angle 49 82 61 35.00 120.00 angle 16 82 61 70.00 115.00 angle 20 82 61 70.00 115.00 angle 57 82 61 70.00 120.00 angle 13 82 61 70.00 125.00 angle 44 82 61 70.00 126.10 angle 24 82 61 70.00 126.20 angle 57 82 79 70.00 120.00 angle 61 82 79 70.00 120.00 angle 20 82 86 70.00 122.00 angle 61 82 86 70.00 130.00 angle 57 82 87 70.00 106.20 angle 56 82 87 70.00 127.70 angle 49 83 61 35.00 120.00 angle 48 83 61 70.00 111.00 angle 13 83 61 70.00 124.50 angle 49 83 84 35.00 128.20 angle 61 83 84 70.00 111.00 angle 13 83 84 70.00 130.70 angle 13 84 16 70.00 125.00 angle 13 84 20 70.00 121.60 angle 16 84 24 70.00 125.00 angle 20 84 49 35.00 113.40 angle 16 84 49 35.00 125.00 angle 48 84 49 35.00 130.70 angle 49 84 50 35.00 130.70 angle 20 84 50 70.00 110.00 angle 49 84 57 35.00 121.60 angle 13 84 57 70.00 121.60 angle 48 84 57 70.00 121.60 angle 3 84 57 85.00 120.00 angle 57 84 58 35.00 120.00 angle 13 84 61 70.00 118.90 angle 49 84 80 35.00 120.00 angle 57 84 80 70.00 108.70 angle 49 84 83 35.00 130.70 angle 57 84 83 70.00 106.30 angle 20 84 83 70.00 108.00 angle 16 84 83 70.00 111.00 angle 13 84 83 70.00 130.70 angle 13 84 84 70.00 120.00 angle 57 84 84 70.00 120.00 angle 61 84 84 70.00 120.00 angle 20 84 86 70.00 121.60 angle 57 84 86 70.00 121.60 angle 49 84 87 35.00 132.10 angle 57 84 87 70.00 107.70 angle 20 84 87 70.00 110.60 angle 16 84 87 70.00 111.00 angle 61 84 87 70.00 111.90 angle 13 84 87 70.00 132.10 angle 48 84 87 70.00 132.10 angle 86 84 87 70.00 132.10 angle 3 84 87 85.00 120.00 angle 49 85 57 35.00 120.00 angle 13 85 57 70.00 121.60 angle 49 85 85 35.00 130.70 angle 57 85 85 70.00 106.30 angle 13 85 85 70.00 130.70 angle 48 86 48 63.00 120.00 angle 48 86 56 70.00 124.00 angle 48 86 82 63.00 120.00 angle 48 86 83 63.00 120.00 angle 48 86 84 63.00 120.00 angle 48 86 86 63.00 120.00 angle 56 86 86 70.00 124.00 angle 48 86 87 63.00 120.00 angle 48 86 88 63.00 120.00 angle 49 87 60 35.00 120.00 angle 46 87 60 35.00 126.80 angle 13 87 60 70.00 128.60 angle 49 87 84 35.00 125.70 angle 46 87 84 35.00 126.80 angle 84 87 84 70.00 103.80 angle 82 87 84 70.00 110.40 angle 2 87 84 70.00 125.00 angle 13 87 84 70.00 125.00 angle 3 87 84 70.00 130.00 angle 60 87 84 85.00 106.40 angle 84 87 86 70.00 125.70 angle 49 87 87 35.00 127.50 angle 60 87 87 70.00 107.30 angle 84 87 87 70.00 107.30 angle 86 87 87 70.00 127.50 angle 84 87 88 70.00 103.80 angle 48 88 49 35.00 128.60 angle 49 88 61 35.00 118.90 angle 13 88 61 70.00 118.90 angle 19 88 61 70.00 118.90 angle 61 88 87 70.00 111.90 angle 4 89 90 80.00 134.00 angle 90 89 91 70.00 91.00 angle 4 89 91 80.00 134.00 angle 13 90 89 55.00 127.00 angle 89 90 91 50.00 94.00 angle 13 90 91 50.00 126.00 angle 24 91 46 35.00 108.00 angle 13 91 46 35.00 114.30 angle 44 91 46 35.00 114.30 angle 46 91 46 35.00 114.30 angle 16 91 46 37.50 108.00 angle 46 91 47 35.00 109.50 angle 46 91 89 37.50 110.00 angle 24 91 89 70.00 117.00 angle 46 91 90 35.00 111.00 angle 16 91 90 55.00 109.00 angle 91 91 91 30.00 79.20 angle 13 91 91 37.50 117.20 angle 44 91 91 37.50 117.20 angle 46 91 91 37.50 117.20 angle 24 91 91 37.50 126.00 angle 16 91 91 55.00 128.00 angle 89 91 91 63.00 85.00 angle 47 91 91 63.00 114.00 angle 90 91 91 80.00 89.00 angle 13 95 13 172.80 120.00 angle 13 95 46 144.00 120.00 angle 13 101 45 35.00 109.50 angle 45 101 45 43.60 106.40 angle 45 101 48 50.00 112.50 angle 13 101 48 50.00 120.50 angle 13 102 103 80.00 117.50 angle 48 102 103 80.00 117.50 angle 103 102 103 80.00 125.00 angle 25 103 25 10.00 109.50 angle 25 103 102 10.00 109.50 angle 13 104 13 45.00 109.50 angle 3 105 10 70.00 117.60 angle 3 105 13 70.00 117.60 angle 3 105 45 35.00 119.20 angle 45 105 47 35.00 119.20 angle 13 105 47 70.00 121.20 angle 3 105 47 70.00 121.60 angle 3 105 51 70.00 117.60 angle 47 105 51 70.00 121.20 angle 45 105 60 30.00 125.80 angle 6 105 60 70.00 125.80 angle 10 105 60 70.00 125.80 angle 13 105 60 70.00 125.80 angle 51 105 60 70.00 125.80 angle 45 105 62 30.00 128.80 angle 60 105 62 70.00 105.40 angle 6 105 62 70.00 128.80 angle 10 105 62 70.00 128.80 angle 13 105 62 70.00 128.80 angle 51 105 62 70.00 128.80 angle 4 106 24 20.00 109.50 angle 24 106 24 20.00 109.50 angle 13 107 13 50.00 118.00 angle 3 107 13 50.00 121.90 angle 1 108 13 35.00 110.50 angle 13 108 13 60.00 110.00 angle 13 108 20 60.00 100.00 angle 20 108 20 60.00 110.00 angle 13 108 21 35.00 110.50 angle 45 108 45 35.00 109.50 angle 13 108 45 35.00 110.50 angle 46 108 46 35.00 109.50 angle 13 108 46 35.00 110.50 angle 13 108 65 35.00 110.50 angle 13 108 66 35.00 110.50 angle 13 108 108 50.00 112.00 angle 46 109 48 35.00 123.30 angle 46 109 50 35.00 120.00 angle 13 109 50 70.00 124.00 angle 46 109 109 35.00 120.00 angle 13 109 109 70.00 124.00 angle 50 109 109 70.00 124.00 angle 48 109 109 85.00 117.00 angle 4 110 47 160.00 180.00 angle 47 110 47 160.00 180.00 ################################ ## ## ## Urey-Bradley Parameters ## ## ## ################################ ureybrad 35 34 35 38.25 1.5537 ##################################### ## ## ## Improper Torsional Parameters ## ## ## ##################################### imptors 0 0 3 4 21.000 180.0 2 imptors 0 0 3 52 21.000 180.0 2 imptors 0 0 24 0 5.000 180.0 2 imptors 0 0 47 0 30.000 180.0 2 imptors 0 0 48 0 5.000 180.0 2 ############################ ## ## ## Torsional Parameters ## ## ## ############################ ################################################################### ## ## ## Alternative Torsional Parameter Values for Use with OPLS-AA ## ## ## ## For some torsions, OPLS-AA has multiple possible parameter ## ## values; the list below shows functional groups for which ## ## these alternate (commented) values should be preferred; the ## ## values are in the same order as in the full parameter list ## ## ## ## 4 3 3 46 generic (default) ## ## 4 3 3 46 dicarbonyls ## ## 46 3 3 46 hydrocarbon (default) ## ## 46 3 3 46 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 ## ## 24 3 13 13 peptide psi' (default) ## ## 24 3 13 13 propanamide ## ## 24 3 13 13 beta-3-peptide, last psi ## ## 4 3 20 13 esters (default) ## ## 4 3 20 13 benzoic esters ## ## 7 5 13 13 alcohols (default) ## ## 7 5 13 13 trifluoroethanol ## ## 7 5 13 13 hexopyranoses ## ## 7 5 13 46 alcohols (default) ## ## 7 5 13 46 axial cyclohexanol ## ## 7 5 13 46 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 46 all carbonyls (default) ## ## 3 13 13 46 dicarboxylic acid ## ## 3 13 13 46 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 24 peptide chi-1 (default) ## ## 13 13 13 24 N-propylformamide ## ## 46 13 13 79 generic (default) ## ## 46 13 13 79 sulfone ## ## 13 13 24 3 peptide phi' (default) ## ## 13 13 24 3 N-ethylformamide ## ## 13 13 24 3 beta-3-peptide, first theta tors ## ## 13 13 24 13 proline, CD-N-CA-CB (default) ## ## 13 13 24 13 proline, CG-CD-N-CA ## ## 46 13 24 3 peptide phi'' (default) ## ## 46 13 24 3 N-methylformamide ## ## 13 13 44 13 amine (default) ## ## 13 13 44 13 exocyclic amine ## ## 13 13 44 13 exocyclic 1,4-diamine ## ## 13 13 44 45 amine (default) ## ## 13 13 44 45 azetidine, 4-ring ## ## 13 13 44 45 pyrrolidine, 5-ring ## ## 13 13 44 45 cyclic amine ## ## 13 13 44 45 cyclic 1,4-diamine ## ## 13 13 57 0 imidazole, indole, purine (default) ## ## 13 13 57 0 nucleoside chi ## ## 13 13 57 62 nucleoside (default) ## ## 13 13 57 62 imidazole, indole, purine ## ## 20 13 57 0 imidazole, indole, purine (default) ## ## 20 13 57 0 nucleoside chi ## ## 20 13 105 62 nucleoside (default) ## ## 20 13 105 62 imidazole, indole, purine ## ## 13 13 107 13 generic (default) ## ## 13 13 107 13 generic ## ## 17 15 48 0 aromatic thiol (default) ## ## 17 15 48 0 aromatic thiol, N-C-S-H ## ## 13 20 64 52 phosphonates (default) ## ## 13 20 64 52 dimethyl phosphate ## ## 45 24 82 16 diaryl amine (default) ## ## 45 24 82 16 aniline-like ## ## 45 24 82 20 diaryl amine (default) ## ## 45 24 82 20 aniline-like ## ## 13 50 50 47 diene (default) ## ## 13 50 50 47 2-methyl-1,3-butadiene ## ## 0 56 82 0 generic (default) ## ## 0 56 82 0 generic ## ## 0 57 82 0 generic (default) ## ## 0 57 82 0 generic ## ## 0 57 84 0 generic (default) ## ## 0 57 84 0 generic ## ## 0 57 84 0 generic ## ## 0 61 82 0 generic (default) ## ## 0 61 82 0 HA-CR-NB-?? or N?-CR-NB-?? ## ## 0 82 87 0 generic (default) ## ## 0 82 87 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 65 -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 65 -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 20 2 -7.400 0.0 1 3.000 180.0 2 1.800 0.0 3 torsion 6 2 20 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 24 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 3 3 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 #torsion 4 3 3 46 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 24 -0.500 0.0 1 0.200 180.0 2 0.000 0.0 3 torsion 13 3 3 46 0.800 0.0 1 -0.760 180.0 2 0.000 0.0 3 torsion 24 3 3 46 -0.900 0.0 1 0.300 180.0 2 0.000 0.0 3 torsion 46 3 3 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 #torsion 46 3 3 46 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 24 3 5 7 -2.000 0.0 1 5.000 180.0 2 0.000 0.0 3 torsion 46 3 5 7 1.500 0.0 1 5.500 180.0 2 0.000 0.0 3 torsion 48 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 46 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 torsion 3 3 13 46 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 21 -0.650 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 3 13 44 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 torsion 4 3 13 24 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 3 13 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 3 13 48 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 44 5.260 0.0 1 0.820 180.0 2 0.000 0.0 3 torsion 5 3 13 46 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 46 0.000 0.0 1 0.000 180.0 2 0.275 0.0 3 torsion 20 3 13 13 0.000 0.0 1 0.000 180.0 2 -0.553 0.0 3 torsion 20 3 13 46 0.000 0.0 1 0.000 180.0 2 0.132 0.0 3 torsion 21 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 21 3 13 46 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 torsion 24 3 13 13 1.173 0.0 1 0.189 180.0 2 -1.200 0.0 3 #torsion 24 3 13 13 3.250 0.0 1 -0.402 180.0 2 -0.136 0.0 3 #torsion 24 3 13 13 3.260 0.0 1 0.440 180.0 2 0.600 0.0 3 torsion 24 3 13 21 0.650 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 24 3 13 24 1.816 0.0 1 1.222 180.0 2 1.581 0.0 3 torsion 24 3 13 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 3 13 46 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 torsion 48 3 13 46 0.000 0.0 1 0.000 180.0 2 0.275 0.0 3 torsion 52 3 13 13 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 torsion 52 3 13 44 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 torsion 52 3 13 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 65 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 65 3 13 46 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 torsion 107 3 13 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 3 20 13 0.000 0.0 1 5.124 180.0 2 0.000 0.0 3 #torsion 4 3 20 13 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 torsion 4 3 20 48 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 torsion 13 3 20 13 4.669 0.0 1 5.124 180.0 2 0.000 0.0 3 torsion 13 3 20 48 1.500 0.0 1 5.000 180.0 2 0.000 0.0 3 torsion 24 3 20 13 -2.000 0.0 1 5.000 180.0 2 0.000 0.0 3 torsion 46 3 20 13 4.669 0.0 1 5.124 180.0 2 0.000 0.0 3 torsion 48 3 20 13 4.000 0.0 1 5.000 180.0 2 0.000 0.0 3 torsion 3 3 24 13 0.400 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 3 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 4 3 24 5 0.000 0.0 1 6.603 180.0 2 0.000 0.0 3 torsion 4 3 24 13 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 4 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 4 3 24 47 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 4 3 24 48 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 4 3 24 91 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 5 3 24 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 5 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 13 3 24 5 4.542 0.0 1 6.603 180.0 2 1.045 0.0 3 torsion 13 3 24 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 13 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 13 3 24 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 20 3 24 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 20 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 24 3 24 3 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 24 3 24 13 4.600 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 24 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 46 3 24 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 46 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 47 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 48 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 48 3 24 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 48 3 24 84 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 48 3 24 87 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 84 3 24 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 84 3 24 84 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 84 3 24 87 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 87 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 87 3 24 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 87 3 24 84 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 87 3 24 87 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 0 3 47 13 0.900 0.0 1 0.230 180.0 2 -0.505 0.0 3 torsion 4 3 47 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 3 47 47 2.500 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 5 3 47 47 3.200 0.0 1 -3.000 180.0 2 0.000 0.0 3 torsion 24 3 47 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 24 3 47 47 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 107 3 47 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 107 3 47 47 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 3 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 5 3 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 13 3 48 48 0.000 0.0 1 0.200 180.0 2 0.000 0.0 3 torsion 20 3 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 24 3 48 48 0.000 0.0 1 1.100 180.0 2 0.000 0.0 3 torsion 46 3 48 48 0.000 0.0 1 0.200 180.0 2 0.000 0.0 3 torsion 0 3 50 13 0.900 0.0 1 0.230 180.0 2 -0.505 0.0 3 torsion 4 3 50 47 2.500 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 5 3 50 47 3.200 0.0 1 -3.000 180.0 2 0.000 0.0 3 torsion 13 3 50 47 0.800 0.0 1 -3.000 180.0 2 0.000 0.0 3 torsion 13 3 56 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 3 56 13 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 46 3 56 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 46 3 56 45 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 0 3 60 0 0.000 0.0 1 7.000 180.0 2 0.000 0.0 3 torsion 4 3 60 0 0.000 0.0 1 7.000 180.0 2 0.000 0.0 3 torsion 4 3 82 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 3 82 57 2.000 0.0 1 1.000 180.0 2 0.000 0.0 3 torsion 4 3 82 61 0.000 0.0 1 1.000 180.0 2 0.000 0.0 3 torsion 82 3 82 57 -2.000 0.0 1 1.000 180.0 2 0.000 0.0 3 torsion 82 3 82 61 0.000 0.0 1 1.000 180.0 2 0.000 0.0 3 torsion 4 3 84 20 -0.750 0.0 1 1.500 180.0 2 0.000 0.0 3 torsion 4 3 84 87 0.750 0.0 1 1.500 180.0 2 0.000 0.0 3 torsion 84 3 84 20 0.000 0.0 1 1.500 180.0 2 0.000 0.0 3 torsion 84 3 84 87 0.000 0.0 1 1.500 180.0 2 0.000 0.0 3 torsion 48 3 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 0 3 87 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 4 3 87 84 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 4 3 87 87 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 24 3 87 84 0.000 0.0 1 1.100 180.0 2 0.000 0.0 3 torsion 24 3 87 87 0.000 0.0 1 1.100 180.0 2 0.000 0.0 3 torsion 4 3 107 13 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 13 3 107 13 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 4 3 109 109 2.500 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 5 3 109 109 3.200 0.0 1 -3.000 180.0 2 0.000 0.0 3 torsion 0 4 106 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 46 0.000 0.0 1 0.000 180.0 2 0.352 0.0 3 #torsion 7 5 13 46 -2.589 0.0 1 -1.123 180.0 2 0.270 0.0 3 #torsion 7 5 13 46 0.000 0.0 1 0.000 180.0 2 0.476 0.0 3 torsion 7 5 13 47 -0.900 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 7 5 13 48 -0.900 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 7 5 13 50 -0.900 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 7 5 44 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 7 5 44 45 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 7 5 24 3 5.519 0.0 1 -6.700 180.0 2 0.581 0.0 3 torsion 7 5 24 45 2.722 0.0 1 -5.154 180.0 2 0.000 0.0 3 torsion 7 5 47 47 0.000 0.0 1 1.682 180.0 2 0.000 0.0 3 torsion 7 5 48 48 0.000 0.0 1 1.682 180.0 2 0.000 0.0 3 torsion 7 5 51 20 -1.257 0.0 1 -1.806 180.0 2 0.003 0.0 3 torsion 7 5 56 3 3.000 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 7 5 64 4 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 7 5 64 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 7 5 79 13 -0.750 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 7 5 79 23 0.750 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 7 5 79 48 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 24 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 46 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 3 13 13 3 -0.550 0.0 1 0.000 180.0 2 1.000 0.0 3 #torsion 3 13 13 3 0.800 0.0 1 0.000 180.0 2 0.900 0.0 3 torsion 3 13 13 5 -6.180 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 3 13 13 13 -2.060 0.0 1 -0.313 180.0 2 0.315 0.0 3 #torsion 3 13 13 13 -3.185 0.0 1 -0.825 180.0 2 0.493 0.0 3 #torsion 3 13 13 13 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 3 13 13 15 -4.344 0.0 1 -1.714 180.0 2 0.000 0.0 3 torsion 3 13 13 16 -4.344 0.0 1 -1.714 180.0 2 0.000 0.0 3 torsion 3 13 13 24 -9.000 0.0 1 2.000 180.0 2 0.800 0.0 3 torsion 3 13 13 46 0.000 0.0 1 0.000 180.0 2 -0.100 0.0 3 #torsion 3 13 13 46 0.000 0.0 1 0.000 180.0 2 0.074 0.0 3 #torsion 3 13 13 46 0.000 0.0 1 0.000 180.0 2 -0.076 0.0 3 torsion 3 13 13 48 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 3 13 13 80 -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 20 4.319 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 13 13 44 8.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 13 13 24 6.280 0.0 1 -1.467 180.0 2 2.030 0.0 3 torsion 5 13 13 46 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 21 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 13 13 13 44 2.392 0.0 1 -0.674 180.0 2 0.550 0.0 3 torsion 13 13 13 24 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 #torsion 13 13 13 24 1.964 0.0 1 0.000 180.0 2 0.659 0.0 3 torsion 13 13 13 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 13 13 13 51 1.300 0.0 1 -0.050 180.0 2 0.200 0.0 3 torsion 13 13 13 53 2.732 0.0 1 -0.229 180.0 2 0.485 0.0 3 torsion 13 13 13 65 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 13 13 13 66 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 13 13 13 79 1.262 0.0 1 -0.198 180.0 2 0.465 0.0 3 torsion 13 13 13 107 1.964 0.0 1 0.000 180.0 2 0.659 0.0 3 torsion 13 13 13 108 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 15 13 13 46 0.000 0.0 1 0.000 180.0 2 0.452 0.0 3 torsion 16 13 13 46 0.000 0.0 1 0.000 180.0 2 0.452 0.0 3 torsion 19 13 13 46 0.000 0.0 1 0.000 180.0 2 0.366 0.0 3 torsion 20 13 13 20 -0.550 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 20 13 13 46 0.000 0.0 1 0.000 180.0 2 0.468 0.0 3 torsion 21 13 13 21 -0.250 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 21 13 13 44 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 21 13 13 46 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 44 13 13 44 11.035 0.0 1 -0.968 180.0 2 0.270 0.0 3 torsion 44 13 13 46 -1.013 0.0 1 -0.709 180.0 2 0.473 0.0 3 torsion 44 13 13 48 -0.800 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 24 13 13 46 0.000 0.0 1 0.000 180.0 2 0.464 0.0 3 torsion 24 13 13 48 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 24 13 13 80 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 46 13 13 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 46 13 13 47 0.000 0.0 1 0.000 180.0 2 0.366 0.0 3 torsion 46 13 13 48 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 torsion 46 13 13 51 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 46 13 13 53 0.000 0.0 1 0.000 180.0 2 0.384 0.0 3 torsion 46 13 13 55 0.000 0.0 1 0.000 180.0 2 -0.582 0.0 3 torsion 46 13 13 59 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 torsion 46 13 13 62 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 torsion 46 13 13 65 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 46 13 13 66 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 46 13 13 79 0.000 0.0 1 0.000 180.0 2 0.452 0.0 3 #torsion 46 13 13 79 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 torsion 46 13 13 80 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 torsion 46 13 13 82 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 torsion 46 13 13 83 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 torsion 46 13 13 84 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 torsion 46 13 13 87 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 torsion 46 13 13 88 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 torsion 46 13 13 102 0.000 0.0 1 0.000 180.0 2 -0.225 0.0 3 torsion 46 13 13 104 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 46 13 13 107 0.000 0.0 1 0.000 180.0 2 0.464 0.0 3 torsion 46 13 13 108 0.000 0.0 1 0.000 180.0 2 0.450 0.0 3 torsion 46 13 13 109 0.000 0.0 1 0.000 180.0 2 0.366 0.0 3 torsion 48 13 13 53 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 108 13 13 108 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 46 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 46 13 16 13 0.000 0.0 1 0.000 180.0 2 0.647 0.0 3 torsion 46 13 16 16 0.000 0.0 1 0.000 180.0 2 0.558 0.0 3 torsion 46 13 16 48 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 46 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 46 13 19 19 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 13 20 13 -0.521 0.0 1 -2.018 180.0 2 1.996 0.0 3 torsion 56 13 20 13 -0.500 0.0 1 -1.500 180.0 2 1.000 0.0 3 torsion 57 13 20 13 -0.500 0.0 1 -1.500 180.0 2 1.000 0.0 3 torsion 13 13 20 3 -1.220 0.0 1 -0.126 180.0 2 0.422 0.0 3 torsion 13 13 20 13 0.650 0.0 1 -0.250 180.0 2 0.670 0.0 3 torsion 13 13 20 64 -1.420 0.0 1 -0.620 180.0 2 0.100 0.0 3 torsion 46 13 20 0 0.000 0.0 1 0.000 180.0 2 0.760 0.0 3 torsion 46 13 20 3 0.000 0.0 1 0.000 180.0 2 0.198 0.0 3 torsion 46 13 20 47 0.000 0.0 1 0.000 180.0 2 0.760 0.0 3 torsion 46 13 20 48 0.000 0.0 1 0.000 180.0 2 0.760 0.0 3 torsion 46 13 20 51 0.000 0.0 1 0.000 180.0 2 0.760 0.0 3 torsion 46 13 20 64 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 0 13 24 45 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 3 13 24 3 -2.365 0.0 1 0.912 180.0 2 -0.850 0.0 3 torsion 3 13 24 13 -1.737 0.0 1 1.251 180.0 2 -3.501 0.0 3 torsion 3 13 24 45 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 24 3 0.000 0.0 1 0.462 180.0 2 0.000 0.0 3 #torsion 13 13 24 3 -1.396 0.0 1 -0.427 180.0 2 0.000 0.0 3 #torsion 13 13 24 3 1.130 0.0 1 -1.420 180.0 2 0.440 0.0 3 torsion 13 13 24 13 4.753 0.0 1 -0.734 180.0 2 0.000 0.0 3 #torsion 13 13 24 13 2.859 0.0 1 2.058 180.0 2 -11.266 0.0 3 torsion 13 13 24 45 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 24 59 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 24 79 2.929 0.0 1 -2.533 180.0 2 0.497 0.0 3 torsion 13 13 24 91 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 46 13 24 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 #torsion 46 13 24 3 0.000 0.0 1 0.000 180.0 2 -0.139 0.0 3 torsion 46 13 24 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 24 45 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 24 48 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 24 79 1.362 0.0 1 -1.457 180.0 2 0.149 0.0 3 torsion 48 13 24 59 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 44 13 0.416 0.0 1 -0.128 180.0 2 0.695 0.0 3 #torsion 13 13 44 13 1.536 0.0 1 -0.128 180.0 2 0.695 0.0 3 #torsion 13 13 44 13 1.464 0.0 1 -0.128 180.0 2 0.695 0.0 3 torsion 13 13 44 45 -0.190 0.0 1 -0.417 180.0 2 0.418 0.0 3 #torsion 13 13 44 45 0.000 0.0 1 4.000 180.0 2 0.000 0.0 3 #torsion 13 13 44 45 0.200 0.0 1 -0.417 180.0 2 0.418 0.0 3 #torsion 13 13 44 45 0.819 0.0 1 -0.417 180.0 2 0.418 0.0 3 #torsion 13 13 44 45 1.522 0.0 1 -0.417 180.0 2 0.418 0.0 3 torsion 46 13 44 13 0.000 0.0 1 0.000 180.0 2 0.560 0.0 3 torsion 46 13 44 45 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 46 13 44 48 0.000 0.0 1 0.000 180.0 2 0.560 0.0 3 torsion 0 13 47 13 1.711 0.0 1 -0.500 180.0 2 0.663 0.0 3 torsion 0 13 47 46 0.000 0.0 1 0.000 180.0 2 0.468 0.0 3 torsion 0 13 47 47 0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 13 47 50 0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 13 47 47 0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 47 13 2.817 0.0 1 -0.169 180.0 2 0.543 0.0 3 torsion 13 13 47 47 0.346 0.0 1 0.405 180.0 2 -0.904 0.0 3 torsion 13 13 47 50 0.346 0.0 1 0.405 180.0 2 -0.904 0.0 3 torsion 46 13 47 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 46 13 47 46 0.000 0.0 1 0.000 180.0 2 0.318 0.0 3 torsion 46 13 47 47 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 46 13 47 50 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 46 13 47 110 0.000 0.0 1 0.000 180.0 2 -0.250 0.0 3 torsion 47 13 47 13 0.000 0.0 1 -8.000 180.0 2 0.000 0.0 3 torsion 47 13 47 46 0.000 0.0 1 -8.000 180.0 2 0.000 0.0 3 torsion 0 13 48 48 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 13 48 48 0.000 0.0 1 0.450 180.0 2 0.000 0.0 3 torsion 13 13 48 48 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 48 56 -0.500 0.0 1 0.500 180.0 2 -0.500 0.0 3 torsion 21 13 48 48 0.000 0.0 1 -0.400 180.0 2 0.000 0.0 3 torsion 46 13 48 48 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 64 13 48 48 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 65 13 48 48 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 0 13 50 47 0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 50 50 0.346 0.0 1 0.405 180.0 2 -0.904 0.0 3 torsion 46 13 50 47 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 46 13 50 50 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 46 13 50 109 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 13 13 51 0 1.711 0.0 1 -0.500 180.0 2 0.663 0.0 3 torsion 13 13 51 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 46 13 51 20 0.000 0.0 1 0.000 180.0 2 0.468 0.0 3 torsion 13 13 53 13 1.438 0.0 1 -0.124 180.0 2 0.264 0.0 3 torsion 13 13 53 45 0.000 0.0 1 0.000 180.0 2 0.347 0.0 3 torsion 46 13 53 13 0.000 0.0 1 0.000 180.0 2 0.302 0.0 3 torsion 46 13 53 45 0.000 0.0 1 0.000 180.0 2 0.261 0.0 3 torsion 46 13 53 48 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 torsion 46 13 53 54 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 13 13 55 45 -0.190 0.0 1 -0.417 180.0 2 0.418 0.0 3 torsion 13 13 55 48 1.829 0.0 1 0.243 180.0 2 -0.498 0.0 3 torsion 13 13 55 54 -0.190 0.0 1 -0.417 180.0 2 0.418 0.0 3 torsion 46 13 55 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 55 45 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 55 48 0.000 0.0 1 0.000 180.0 2 0.177 0.0 3 torsion 13 13 56 18 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 13 57 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 57 0 1.000 0.0 1 -0.350 180.0 2 0.000 0.0 3 #torsion 13 13 57 0 0.000 0.0 1 -0.576 180.0 2 0.000 0.0 3 torsion 13 13 57 62 2.756 0.0 1 -0.872 180.0 2 -3.680 0.0 3 #torsion 13 13 57 62 -1.000 0.0 1 -0.350 180.0 2 0.000 0.0 3 torsion 13 13 57 82 -1.000 0.0 1 -0.350 180.0 2 0.000 0.0 3 torsion 20 13 57 0 1.500 0.0 1 -1.500 180.0 2 0.000 0.0 3 #torsion 20 13 57 0 0.000 0.0 1 -1.876 180.0 2 0.000 0.0 3 torsion 20 13 57 62 -1.500 0.0 1 -1.500 180.0 2 0.000 0.0 3 torsion 20 13 57 82 -1.500 0.0 1 -1.500 180.0 2 0.000 0.0 3 torsion 13 13 59 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 59 56 0.000 0.0 1 0.500 180.0 2 -0.500 0.0 3 torsion 46 13 59 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 62 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 62 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 64 20 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 torsion 46 13 64 52 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 torsion 48 13 64 20 2.250 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 48 13 64 52 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 13 79 23 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 13 79 24 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 79 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 79 23 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 79 5 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 torsion 46 13 79 13 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 torsion 46 13 79 23 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 torsion 46 13 79 48 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 torsion 13 13 80 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 80 60 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 80 84 -0.714 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 80 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 80 60 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 80 84 0.000 0.0 1 0.000 180.0 2 -0.480 0.0 3 torsion 13 13 82 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 82 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 83 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 83 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 13 84 0 0.000 0.0 1 0.450 180.0 2 0.000 0.0 3 torsion 13 13 84 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 84 57 1.700 0.0 1 -0.600 180.0 2 0.000 0.0 3 torsion 21 13 84 0 0.000 0.0 1 -0.400 180.0 2 0.000 0.0 3 torsion 46 13 84 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 13 87 0 0.000 0.0 1 0.450 180.0 2 0.000 0.0 3 torsion 13 13 87 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 21 13 87 0 0.000 0.0 1 -0.400 180.0 2 0.000 0.0 3 torsion 46 13 87 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 88 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 88 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 13 90 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 90 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 91 91 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 13 13 95 13 0.000 0.0 1 -1.000 180.0 2 0.000 0.0 3 torsion 13 13 95 46 0.000 0.0 1 -1.000 180.0 2 0.000 0.0 3 torsion 13 13 102 103 0.000 0.0 1 0.400 180.0 2 0.000 0.0 3 torsion 46 13 102 103 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 104 13 1.000 0.0 1 -0.500 180.0 2 0.500 0.0 3 torsion 46 13 104 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 0 13 105 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 105 0 1.000 0.0 1 -0.350 180.0 2 0.000 0.0 3 torsion 13 13 105 62 -1.000 0.0 1 -0.350 180.0 2 0.000 0.0 3 torsion 13 13 105 82 -1.000 0.0 1 -0.350 180.0 2 0.000 0.0 3 torsion 20 13 105 0 1.500 0.0 1 -1.500 180.0 2 0.000 0.0 3 torsion 20 13 105 62 3.132 0.0 1 -1.491 180.0 2 2.744 0.0 3 #torsion 20 13 105 62 -1.500 0.0 1 -1.500 180.0 2 0.000 0.0 3 torsion 20 13 105 82 -1.500 0.0 1 -1.500 180.0 2 0.000 0.0 3 torsion 3 13 107 13 -1.737 0.0 1 1.251 180.0 2 -3.501 0.0 3 torsion 13 13 107 3 -1.396 0.0 1 -0.427 180.0 2 0.000 0.0 3 torsion 13 13 107 13 4.753 0.0 1 -0.734 180.0 2 0.000 0.0 3 #torsion 13 13 107 13 2.859 0.0 1 2.058 180.0 2 -11.266 0.0 3 torsion 46 13 107 3 0.000 0.0 1 0.000 180.0 2 -0.139 0.0 3 torsion 46 13 107 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 107 48 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 108 13 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 108 45 0.000 0.0 1 0.000 180.0 2 0.260 0.0 3 torsion 46 13 108 13 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 46 13 108 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 13 108 45 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 13 13 109 109 0.346 0.0 1 0.405 180.0 2 -0.904 0.0 3 torsion 46 13 109 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 46 13 109 46 0.000 0.0 1 0.000 180.0 2 0.318 0.0 3 torsion 46 13 109 109 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 17 15 48 0 0.000 0.0 1 1.100 180.0 2 0.000 0.0 3 #torsion 17 15 48 0 -3.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 17 15 48 48 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 48 48 0.000 0.0 1 0.600 180.0 2 0.000 0.0 3 torsion 13 16 48 56 1.600 0.0 1 5.100 180.0 2 0.000 0.0 3 torsion 13 16 59 56 0.000 0.0 1 4.800 180.0 2 0.000 0.0 3 torsion 84 16 82 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 84 16 82 61 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 82 16 84 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 82 16 84 83 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 82 16 84 88 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 16 91 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 19 18 48 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 19 18 48 48 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 18 18 56 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 18 18 56 46 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 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 19 19 47 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 19 19 109 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 19 19 47 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 19 19 109 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 19 19 47 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 19 19 47 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 19 19 47 47 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 20 44 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 13 20 44 45 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 13 20 47 13 0.650 0.0 1 -0.250 180.0 2 0.670 0.0 3 torsion 13 20 47 46 0.000 0.0 1 0.000 180.0 2 0.760 0.0 3 torsion 13 20 47 47 -3.500 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 13 20 47 50 -3.500 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 3 20 48 48 0.000 0.0 1 2.500 180.0 2 0.000 0.0 3 torsion 13 20 48 48 0.000 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 13 20 48 56 0.400 0.0 1 5.500 180.0 2 0.000 0.0 3 torsion 64 20 48 48 0.000 0.0 1 2.990 180.0 2 0.000 0.0 3 torsion 13 20 51 5 -0.375 0.0 1 -1.358 180.0 2 0.004 0.0 3 torsion 13 20 51 13 0.650 0.0 1 -0.250 180.0 2 0.670 0.0 3 torsion 13 20 51 20 -0.375 0.0 1 -1.358 180.0 2 0.004 0.0 3 torsion 13 20 51 46 0.000 0.0 1 0.000 180.0 2 0.760 0.0 3 torsion 13 20 56 3 3.000 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 13 20 59 56 0.000 0.0 1 5.200 180.0 2 0.000 0.0 3 torsion 0 20 64 52 0.000 0.0 1 0.000 180.0 2 0.562 0.0 3 torsion 13 20 64 13 3.500 0.0 1 -3.300 180.0 2 1.500 0.0 3 torsion 13 20 64 52 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 #torsion 13 20 64 52 0.900 0.0 1 -2.930 180.0 2 2.640 0.0 3 torsion 48 20 64 4 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 84 20 82 61 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 82 20 84 88 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 84 20 84 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 84 20 84 87 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 108 20 108 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 108 20 108 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 24 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 3 24 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 13 24 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 45 24 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 59 24 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 82 24 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 84 24 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 0 24 59 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 24 59 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 45 24 59 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 24 60 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 24 79 23 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 24 79 48 2.074 0.0 1 -2.966 180.0 2 2.473 0.0 3 torsion 45 24 79 48 1.671 0.0 1 -4.901 180.0 2 0.669 0.0 3 torsion 13 24 82 61 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 45 24 82 16 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 #torsion 45 24 82 16 0.000 0.0 1 2.030 180.0 2 0.000 0.0 3 torsion 45 24 82 20 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 #torsion 45 24 82 20 0.000 0.0 1 2.030 180.0 2 0.000 0.0 3 torsion 45 24 82 61 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 48 24 82 16 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 48 24 82 20 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 48 24 82 61 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 0 24 84 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 3 24 84 84 0.000 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 45 24 84 16 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 45 24 84 20 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 48 24 84 16 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 48 24 84 20 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 3 24 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 3 24 86 56 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 3 24 86 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 47 24 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 47 24 86 56 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 0 24 87 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 0 24 88 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 3 24 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 3 24 91 89 -1.396 0.0 1 -0.427 180.0 2 0.000 0.0 3 torsion 3 24 91 91 -1.396 0.0 1 -0.427 180.0 2 0.000 0.0 3 torsion 45 24 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 45 24 91 89 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 45 24 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 24 106 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 44 44 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 13 44 44 45 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 45 44 44 45 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 13 44 48 48 -7.582 0.0 1 3.431 180.0 2 3.198 0.0 3 torsion 45 44 48 48 0.000 0.0 1 2.030 180.0 2 0.000 0.0 3 torsion 59 44 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 82 44 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 84 44 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 45 44 82 16 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 45 44 82 61 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 48 44 82 16 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 48 44 82 61 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 47 46 47 13 0.000 0.0 1 -8.000 180.0 2 0.000 0.0 3 torsion 47 46 47 46 0.000 0.0 1 -8.000 180.0 2 0.000 0.0 3 torsion 0 47 47 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 0 47 47 19 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 3 47 47 24 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 3 47 47 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 5 47 47 13 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 5 47 47 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 47 47 13 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 47 47 19 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 47 47 20 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 47 47 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 19 47 47 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 20 47 47 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 21 47 47 21 -1.600 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 21 47 47 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 46 47 47 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 46 47 47 48 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 47 48 48 0.205 0.0 1 -0.531 180.0 2 0.000 0.0 3 torsion 46 47 48 48 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 46 47 48 56 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 47 47 48 48 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 torsion 13 47 50 13 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 47 50 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 47 50 48 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 47 50 50 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 47 50 109 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 24 47 50 3 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 46 47 50 13 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 46 47 50 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 46 47 50 48 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 46 47 50 50 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 46 47 50 109 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 0 47 84 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 0 47 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 3 47 86 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 47 86 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 47 86 24 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 47 87 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 0 47 88 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 13 47 110 47 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 47 110 47 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 48 48 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 48 48 13 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 48 48 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 1 48 48 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 1 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 13 48 48 13 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 13 48 48 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 13 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 13 48 48 50 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 21 48 48 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 21 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 44 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 47 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 48 48 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 48 48 50 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 48 48 55 0.0 0. 1 1.62 180. 2 0.0 0. 3 -0.44 180. 4 torsion 48 48 48 60 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 48 48 65 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 48 48 66 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 48 48 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 48 48 109 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 48 48 50 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 48 48 60 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 48 48 65 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 48 48 66 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 48 48 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 48 48 109 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 56 48 48 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 48 50 46 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 48 48 50 47 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 torsion 56 48 50 46 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 56 48 50 47 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 torsion 48 48 53 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 48 48 53 54 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 48 55 45 0.000 0.0 1 2.030 180.0 2 0.000 0.0 3 torsion 48 48 55 45 0.000 0.0 1 3.900 180.0 2 0.000 0.0 3 torsion 55 48 55 13 0.000 0.0 1 7.936 180.0 2 0.000 0.0 3 torsion 55 48 55 45 0.000 0.0 1 3.900 180.0 2 0.000 0.0 3 torsion 60 48 55 45 0.000 0.0 1 2.030 180.0 2 0.000 0.0 3 torsion 0 48 56 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 48 56 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 48 56 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 48 60 0 0.000 0.0 1 7.000 180.0 2 0.000 0.0 3 torsion 0 48 79 23 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 48 48 79 13 0.000 0.0 1 -0.900 180.0 2 0.000 0.0 3 torsion 48 48 79 24 1.656 0.0 1 -0.768 180.0 2 -0.117 0.0 3 torsion 48 48 86 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 48 86 56 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 48 86 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 48 86 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 48 86 56 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 48 86 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 56 48 86 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 56 48 86 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 48 88 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 56 48 101 13 0.000 0.0 1 3.651 180.0 2 0.000 0.0 3 torsion 48 48 102 103 0.000 0.0 1 1.150 180.0 2 0.000 0.0 3 torsion 48 48 109 13 0.205 0.0 1 -0.531 180.0 2 0.000 0.0 3 torsion 48 48 109 46 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 48 48 109 109 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 torsion 0 50 50 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 3 50 50 3 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 13 50 50 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 13 50 50 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 13 50 50 47 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 #torsion 13 50 50 47 0.900 0.0 1 0.230 180.0 2 -0.505 0.0 3 torsion 46 50 50 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 46 50 50 47 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 47 50 50 47 1.423 0.0 1 4.055 180.0 2 0.858 0.0 3 torsion 13 50 109 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 13 50 109 109 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 46 50 109 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 46 50 109 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 46 50 109 109 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 47 50 109 13 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 47 50 109 46 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 torsion 47 50 109 109 1.423 0.0 1 4.055 180.0 2 0.858 0.0 3 torsion 13 53 82 61 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 48 53 82 61 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 torsion 45 55 59 0 0.000 0.0 1 2.030 180.0 2 0.000 0.0 3 torsion 13 56 56 13 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 13 56 56 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 56 56 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 56 59 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 56 59 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 56 60 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 56 62 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 0 56 82 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 #torsion 0 56 82 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 48 56 86 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 56 86 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 57 60 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 45 57 60 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 torsion 0 57 61 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 0 57 62 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 0 57 81 0 0.000 0.0 1 3.050 180.0 2 0.000 0.0 3 torsion 0 57 82 0 0.000 0.0 1 4.650 180.0 2 0.000 0.0 3 #torsion 0 57 82 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 0 57 82 49 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 45 57 82 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 torsion 0 57 84 0 0.000 0.0 1 2.800 180.0 2 0.000 0.0 3 #torsion 0 57 84 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 #torsion 0 57 84 0 0.000 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 45 57 84 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 torsion 61 57 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 84 57 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 0 60 60 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 60 61 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 60 80 0 0.000 0.0 1 3.350 180.0 2 0.000 0.0 3 torsion 0 60 81 0 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 0 60 87 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 60 87 84 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 60 60 87 84 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 61 61 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 0 61 62 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 0 61 82 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 #torsion 0 61 82 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 0 61 82 49 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 83 61 82 16 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 88 61 82 16 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 88 61 82 20 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 61 83 0 0.000 0.0 1 4.800 180.0 2 0.000 0.0 3 torsion 82 61 83 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 82 61 83 84 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 61 84 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 0 61 88 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 82 61 88 84 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 80 84 0 0.000 0.0 1 13.050 180.0 2 0.000 0.0 3 torsion 0 82 84 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 16 82 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 20 82 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 57 82 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 61 82 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 0 82 87 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 #torsion 0 82 87 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 0 83 84 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 torsion 0 83 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 torsion 49 83 84 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 torsion 49 83 84 16 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 torsion 49 83 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 torsion 61 83 84 16 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 61 83 84 20 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 61 83 84 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 83 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 61 83 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 61 83 87 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 84 83 87 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 0 84 84 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 torsion 0 84 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 torsion 16 84 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 torsion 49 84 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 torsion 0 84 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 16 84 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 20 84 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 57 84 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 0 84 87 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 84 87 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 84 87 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 84 88 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 16 84 88 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 torsion 16 84 88 61 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 20 84 88 61 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 84 88 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 49 84 88 61 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 48 86 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 48 86 86 56 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 48 86 87 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 48 86 88 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 48 86 88 61 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 56 86 88 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 0 87 87 20 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 0 87 87 57 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 0 87 87 87 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 torsion 49 87 87 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 4 89 90 13 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 4 89 90 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 4 89 90 48 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 4 89 90 91 0.000 0.0 1 20.000 180.0 2 0.000 0.0 3 torsion 91 89 90 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 91 89 90 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 torsion 91 89 90 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 91 89 90 91 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 torsion 0 89 91 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 89 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 89 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 90 89 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 90 89 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 90 91 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 90 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 90 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 91 91 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 91 91 24 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 91 91 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 91 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 91 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 46 91 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 91 91 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 0 109 109 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 109 109 13 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 109 109 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 109 109 48 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 109 109 50 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 13 109 109 109 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 46 109 109 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 46 109 109 48 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 46 109 109 50 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 46 109 109 109 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 48 109 109 48 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 48 109 109 50 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 48 109 109 109 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 50 109 109 50 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 50 109 109 109 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 109 109 109 109 1.423 0.0 1 4.055 180.0 2 0.858 0.0 3 ################################################################ ## ## ## Additional Torsional Parameter Values Used with OPLS-AA ## ## ## ## The torsions listed below were added to official OPLS-AA ## ## to complete the set needed for proteins; the values were ## ## obtained by analogy from the closest OPLS-AA torsions; ## ## most of the added values are for HIP or N-terminal AAs; ## ## ## ################################################################ torsion 24 3 13 53 1.816 0.0 1 1.222 180.0 2 1.581 0.0 3 torsion 52 3 13 24 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 torsion 3 13 13 53 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 3 13 13 83 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 3 13 13 84 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 3 13 13 85 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 5 13 13 53 6.280 0.0 1 -1.467 180.0 2 2.030 0.0 3 torsion 15 13 13 53 1.428 0.0 1 0.086 180.0 2 0.029 0.0 3 torsion 16 13 13 53 1.428 0.0 1 0.086 180.0 2 0.029 0.0 3 torsion 13 13 13 55 2.732 0.0 1 -0.229 180.0 2 0.485 0.0 3 torsion 24 13 13 83 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 53 13 13 83 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 24 13 13 84 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 53 13 13 84 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 24 13 13 85 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 46 13 13 85 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 torsion 53 13 13 85 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 3 13 53 13 1.438 0.0 1 -0.124 180.0 2 0.264 0.0 3 torsion 3 13 53 54 0.000 0.0 1 0.000 180.0 2 0.347 0.0 3 torsion 13 13 53 54 0.000 0.0 1 0.000 180.0 2 0.347 0.0 3 torsion 46 13 55 54 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 85 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 13 13 85 57 1.700 0.0 1 -0.600 180.0 2 0.000 0.0 3 torsion 46 13 85 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 55 48 55 54 0.000 0.0 1 3.900 180.0 2 0.000 0.0 3 torsion 0 48 81 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 torsion 0 57 85 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 torsion 0 85 85 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 ################################################################ ## ## ## Additional Torsional Parameter Values Used with OPLS-AA ## ## ## ## The torsions listed below were added to official OPLS-AA ## ## to complete the values needed for selected organics ## ## ## ################################################################ torsion 13 13 13 20 1.300 0.0 1 -0.050 180.0 2 0.200 0.0 3 torsion 13 13 13 47 1.300 0.0 1 -0.050 180.0 2 0.200 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 0.2650 charge 40 0.2650 charge 41 -0.5000 charge 42 0.2500 charge 43 0.2500 charge 44 0.5000 charge 45 -0.2500 charge 46 0.4200 charge 47 -0.1400 charge 48 0.2480 charge 49 -0.0620 charge 50 0.1390 charge 51 -0.4590 charge 52 0.1600 charge 53 -0.5000 charge 54 -0.5700 charge 55 0.5000 charge 56 0.2850 charge 57 0.0000 charge 58 0.0000 charge 59 0.0000 charge 60 0.0000 charge 61 0.0000 charge 62 0.0000 charge 63 -0.8340 charge 64 0.4170 charge 65 0.0000 charge 66 0.5200 charge 67 -1.0400 charge 68 -0.8220 charge 69 0.4110 charge 70 0.0000 charge 71 0.5110 charge 72 -1.0220 charge 73 0.0000 charge 74 0.2410 charge 75 -0.2410 charge 76 -0.8200 charge 77 0.4100 charge 78 -1.0200 charge 79 0.3400 charge 80 -0.1800 charge 81 -0.1200 charge 82 -0.0600 charge 83 -0.2400 charge 84 0.0000 charge 85 0.0600 charge 86 0.0000 charge 87 -0.1150 charge 88 -0.2300 charge 89 0.1150 charge 90 -0.1150 charge 91 0.1150 charge 92 0.0000 charge 93 -0.0650 charge 94 -0.0050 charge 95 -0.1150 charge 96 -0.6830 charge 97 0.4180 charge 98 0.0400 charge 99 0.1450 charge 100 0.2050 charge 101 0.2650 charge 102 0.1263 charge 103 0.5323 charge 104 -0.6351 charge 105 0.4286 charge 106 -0.2057 charge 107 0.0825 charge 108 0.1500 charge 109 -0.5850 charge 110 0.4350 charge 111 -0.7000 charge 112 0.4350 charge 113 -0.7300 charge 114 0.4650 charge 115 0.1450 charge 116 0.2050 charge 117 0.2650 charge 118 0.0600 charge 119 -0.1700 charge 120 0.0000 charge 121 -0.2850 charge 122 -0.4000 charge 123 0.1100 charge 124 0.1400 charge 125 0.1700 charge 126 0.2000 charge 127 0.0300 charge 128 -0.4000 charge 129 -0.7000 charge 130 0.4350 charge 131 0.2000 charge 132 0.1000 charge 133 0.2650 charge 134 0.1000 charge 135 0.3000 charge 136 0.1000 charge 137 0.3650 charge 138 0.1000 charge 139 0.4000 charge 140 0.4650 charge 141 0.0850 charge 142 -0.3350 charge 143 -0.4700 charge 144 -0.4350 charge 145 -0.2175 charge 146 0.1550 charge 147 0.2350 charge 148 0.0600 charge 149 0.1200 charge 150 0.1800 charge 151 0.0375 charge 152 0.0975 charge 153 0.1575 charge 154 0.2175 charge 155 0.0375 charge 156 0.0975 charge 157 0.1575 charge 158 0.2175 charge 159 0.0000 charge 160 0.2000 charge 161 0.2600 charge 162 0.3200 charge 163 -0.0550 charge 164 -0.3200 charge 165 0.0800 charge 166 0.1400 charge 167 0.2000 charge 168 -0.1200 charge 169 0.0050 charge 170 0.1025 charge 171 0.1400 charge 172 0.2000 charge 173 0.7000 charge 174 0.5650 charge 175 0.5850 charge 176 0.6150 charge 177 0.5000 charge 178 -0.5000 charge 179 -0.7600 charge 180 -0.5000 charge 181 -0.1400 charge 182 0.3800 charge 183 0.3000 charge 184 0.0200 charge 185 -0.1100 charge 186 0.0800 charge 187 -0.0500 charge 188 0.0100 charge 189 0.1420 charge 190 -0.3900 charge 191 -0.5420 charge 192 0.3330 charge 193 -0.4900 charge 194 0.4200 charge 195 -0.4200 charge 196 0.3700 charge 197 0.0600 charge 198 -0.1200 charge 199 -0.0600 charge 200 0.0000 charge 201 0.0600 charge 202 0.0350 charge 203 0.3950 charge 204 -0.4300 charge 205 0.1800 charge 206 -0.1800 charge 207 -0.3850 charge 208 0.0850 charge 209 0.5200 charge 210 -0.4400 charge 211 -0.5300 charge 212 0.4500 charge 213 0.7000 charge 214 -0.8000 charge 215 -0.2800 charge 216 -0.2200 charge 217 -0.1600 charge 218 -0.1000 charge 219 0.4500 charge 220 -0.4500 charge 221 0.0000 charge 222 0.4700 charge 223 -0.4700 charge 224 0.0600 charge 225 0.0400 charge 226 -0.0200 charge 227 0.1000 charge 228 -0.0900 charge 229 -0.4000 charge 230 -0.3000 charge 231 0.0000 charge 232 0.3500 charge 233 0.3300 charge 234 0.1300 charge 235 0.1900 charge 236 0.2500 charge 237 0.3100 charge 238 0.2300 charge 239 0.1700 charge 240 0.1100 charge 241 0.0900 charge 242 0.1500 charge 243 -0.8000 charge 244 0.4600 charge 245 0.6400 charge 246 -0.7000 charge 247 0.4400 charge 248 0.2000 charge 249 -0.1100 charge 250 0.1900 charge 251 -0.0500 charge 252 -0.2000 charge 253 0.3100 charge 254 -0.4600 charge 255 0.3600 charge 256 -0.8500 charge 257 0.3700 charge 258 -0.1500 charge 259 0.1000 charge 260 -0.0400 charge 261 0.1000 charge 262 -0.6000 charge 263 0.5000 charge 264 -0.5100 charge 265 0.4500 charge 266 -0.0700 charge 267 0.0800 charge 268 0.4100 charge 269 -0.4000 charge 270 0.3600 charge 271 -0.4200 charge 272 0.1000 charge 273 0.1000 charge 274 -0.1400 charge 275 0.0800 charge 276 -0.5600 charge 277 0.5500 charge 278 -0.5400 charge 279 0.4600 charge 280 -0.0600 charge 281 0.1000 charge 282 0.3800 charge 283 -0.4800 charge 284 -0.7900 charge 285 0.3850 charge 286 0.3550 charge 287 0.1000 charge 288 0.1000 charge 289 -0.5300 charge 290 0.2200 charge 291 -0.5500 charge 292 0.3800 charge 293 0.1500 charge 294 0.4400 charge 295 -0.4900 charge 296 0.2000 charge 297 -0.5000 charge 298 0.2000 charge 299 -0.8100 charge 300 0.3850 charge 301 0.3550 charge 302 0.2000 charge 303 0.3500 charge 304 -0.5600 charge 305 0.4600 charge 306 -0.5100 charge 307 0.3400 charge 308 0.1200 charge 309 0.5200 charge 310 0.3800 charge 311 -0.8000 charge 312 0.4000 charge 313 -0.5100 charge 314 -0.0100 charge 315 0.1200 charge 316 -0.0100 charge 317 0.1400 charge 318 -0.0100 charge 319 0.1300 charge 320 -0.6400 charge 321 0.6500 charge 322 -0.7400 charge 323 0.6600 charge 324 -0.0600 charge 325 0.1000 charge 326 0.4900 charge 327 -0.3000 charge 328 0.4800 charge 329 -0.8100 charge 330 0.4600 charge 331 0.4300 charge 332 0.1400 charge 333 0.1400 charge 334 0.0100 charge 335 0.1600 charge 336 0.7800 charge 337 -0.6600 charge 338 -0.4300 charge 339 0.2000 charge 340 0.1800 charge 341 -0.0600 charge 342 0.1200 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 1.0000 charge 351 1.0000 charge 352 1.0000 charge 353 2.0000 charge 354 2.0000 charge 355 2.0000 charge 356 2.0000 charge 357 -0.4000 charge 358 0.1000 charge 359 -0.9000 charge 360 -0.2000 charge 361 0.0600 charge 362 -0.9800 charge 363 -1.0700 charge 364 0.1900 charge 365 0.5100 charge 366 -0.8200 charge 367 -0.3000 charge 368 0.0700 charge 369 -1.3100 charge 370 0.4000 charge 371 -0.4000 charge 372 0.0800 charge 373 0.0000 charge 374 0.0700 charge 375 -0.9800 charge 376 -1.3000 charge 377 0.3000 charge 378 2.5000 charge 379 -0.2500 charge 380 -0.8650 charge 381 1.6200 charge 382 -0.9200 charge 383 -0.6000 charge 384 0.3000 charge 385 -0.0300 charge 386 1.9200 charge 387 -1.1200 charge 388 -0.7000 charge 389 0.4400 charge 390 -0.1000 charge 391 1.6200 charge 392 -0.9700 charge 393 -0.6300 charge 394 0.2800 charge 395 -0.0200 charge 396 -0.5100 charge 397 0.0800 charge 398 -0.1400 charge 399 0.3200 charge 400 0.0200 charge 401 -0.0400 charge 402 -0.4700 charge 403 0.1200 charge 404 0.1400 charge 405 0.2400 charge 406 0.5100 charge 407 -0.4300 charge 408 -0.3300 charge 409 0.1600 charge 410 0.0300 charge 411 0.6350 charge 412 0.6250 charge 413 0.1350 charge 414 -0.2150 charge 415 1.4800 charge 416 -0.6800 charge 417 -0.5400 charge 418 0.1800 charge 419 -1.0000 charge 420 0.4400 charge 421 -0.8000 charge 422 0.4100 charge 423 0.1800 charge 424 0.0300 charge 425 0.3900 charge 426 -0.0600 charge 427 -0.1800 charge 428 0.0600 charge 429 0.0000 charge 430 0.0300 charge 431 0.1900 charge 432 0.2200 charge 433 0.2500 charge 434 1.3740 charge 435 -0.6870 charge 436 0.2450 charge 437 0.1300 charge 438 -0.4200 charge 439 -0.0350 charge 440 0.0250 charge 441 0.0750 charge 442 -0.0550 charge 443 0.1300 charge 444 -0.5700 charge 445 0.4200 charge 446 -0.0050 charge 447 0.2950 charge 448 -0.0150 charge 449 0.0150 charge 450 0.3850 charge 451 0.2150 charge 452 -0.4900 charge 453 -0.5400 charge 454 0.4600 charge 455 -0.1150 charge 456 0.0550 charge 457 0.1150 charge 458 -0.0300 charge 459 0.0850 charge 460 0.0000 charge 461 -0.6780 charge 462 0.4730 charge 463 -0.4470 charge 464 0.2270 charge 465 0.0120 charge 466 0.1550 charge 467 0.0650 charge 468 -0.4680 charge 469 0.1920 charge 470 0.0420 charge 471 -0.8390 charge 472 0.8740 charge 473 0.6530 charge 474 -0.6890 charge 475 -0.0320 charge 476 0.0110 charge 477 0.1970 charge 478 -0.3310 charge 479 0.3780 charge 480 -0.1600 charge 481 -0.0090 charge 482 0.1220 charge 483 -0.2390 charge 484 -0.1630 charge 485 -0.1490 charge 486 0.3170 charge 487 0.1550 charge 488 0.1180 charge 489 -0.0590 charge 490 -0.4910 charge 491 0.2460 charge 492 -0.3200 charge 493 -0.0340 charge 494 0.3010 charge 495 0.0720 charge 496 0.1500 charge 497 0.1350 charge 498 -0.2570 charge 499 0.2750 charge 500 -0.5630 charge 501 0.1850 charge 502 -0.2860 charge 503 0.3060 charge 504 0.0780 charge 505 0.0750 charge 506 0.1870 charge 507 -0.1900 charge 508 -0.0190 charge 509 -0.1540 charge 510 0.1420 charge 511 0.1260 charge 512 -0.2570 charge 513 0.5110 charge 514 -0.5900 charge 515 0.1690 charge 516 -0.1480 charge 517 0.0430 charge 518 0.0910 charge 519 0.1810 charge 520 -0.1220 charge 521 -0.4130 charge 522 0.4050 charge 523 -0.4550 charge 524 0.2500 charge 525 0.0530 charge 526 0.1840 charge 527 0.0980 charge 528 -0.5000 charge 529 0.0010 charge 530 -0.3900 charge 531 -0.2700 charge 532 -0.1270 charge 533 -0.1080 charge 534 -0.2580 charge 535 0.2200 charge 536 0.2250 charge 537 0.3760 charge 538 0.1470 charge 539 0.1720 charge 540 0.1550 charge 541 0.1070 charge 542 0.1100 charge 543 0.1400 charge 544 -0.6940 charge 545 0.4250 charge 546 -0.3590 charge 547 -0.0080 charge 548 -0.1970 charge 549 -0.1120 charge 550 -0.0700 charge 551 -0.3070 charge 552 0.5630 charge 553 -0.0510 charge 554 0.0280 charge 555 0.1460 charge 556 0.1190 charge 557 0.1330 charge 558 0.1130 charge 559 0.1140 charge 560 0.1570 charge 561 -0.7600 charge 562 0.6790 charge 563 -0.7880 charge 564 0.7360 charge 565 0.0380 charge 566 0.3430 charge 567 -0.6420 charge 568 0.4520 charge 569 -0.6820 charge 570 0.0240 charge 571 0.1010 charge 572 0.0860 charge 573 0.4130 charge 574 -0.0300 charge 575 0.2420 charge 576 -0.5150 charge 577 0.2280 charge 578 -0.2990 charge 579 0.1010 charge 580 0.0680 charge 581 0.2050 charge 582 -0.9510 charge 583 0.9650 charge 584 -0.0140 charge 585 0.1300 charge 586 0.0520 charge 587 -0.5990 charge 588 0.3920 charge 589 -0.3480 charge 590 0.0200 charge 591 -0.0420 charge 592 0.3470 charge 593 -0.1960 charge 594 0.0320 charge 595 0.1460 charge 596 0.1080 charge 597 0.1400 charge 598 0.1220 charge 599 0.1660 charge 600 -0.5800 charge 601 0.1730 charge 602 -0.3950 charge 603 -0.1990 charge 604 0.1180 charge 605 0.0930 charge 606 0.2080 charge 607 0.0980 charge 608 -0.1390 charge 609 -0.0790 charge 610 0.0990 charge 611 -0.1680 charge 612 -0.1080 charge 613 -0.1890 charge 614 -0.1290 charge 615 -0.1690 charge 616 -0.1090 charge 617 -0.1380 charge 618 -0.0780 charge 619 -0.0250 charge 620 0.0350 charge 621 -0.0380 charge 622 0.0220 charge 623 -0.3340 charge 624 0.2550 charge 625 0.5230 charge 626 0.5000 charge 627 -0.1400 charge 628 0.2275 charge 629 0.1400 charge 630 -0.0080 charge 631 0.5880 charge 632 -0.1030 charge 633 -0.3320 charge 634 0.0400 charge 635 0.3420 charge 636 -0.0500 charge 637 -0.2050 charge 638 3.0000 charge 639 4.0000 charge 640 3.0000 charge 641 0.6190 charge 642 -0.3950 charge 643 0.1740 charge 644 3.0000 charge 645 3.0000 charge 646 3.0000 charge 647 3.0000 charge 648 3.0000 charge 649 -0.3440 charge 650 -0.6280 charge 651 0.2000 charge 652 -0.1200 charge 653 -0.0600 charge 654 0.0000 charge 655 -0.2300 charge 656 0.0300 charge 657 -0.0990 charge 658 0.0990 charge 659 0.2200 charge 660 -0.2200 charge 661 0.1300 charge 662 -0.1300 charge 663 -0.2200 charge 664 0.2200 charge 665 0.1500 charge 666 0.4500 charge 667 -0.2000 charge 668 0.2000 charge 669 -0.2000 charge 670 0.2000 charge 671 -0.2000 charge 672 0.1000 charge 673 -0.1000 charge 674 0.0550 charge 675 -0.2200 charge 676 0.0650 charge 677 0.0130 charge 678 -0.1060 charge 679 -0.0900 charge 680 -0.1190 charge 681 0.1410 charge 682 0.1290 charge 683 0.8270 charge 684 -0.8850 charge 685 0.4260 charge 686 0.4650 charge 687 0.1190 charge 688 -0.0200 charge 689 0.0400 charge 690 -0.6200 charge 691 -0.7850 charge 692 -0.7850 charge 693 0.5500 charge 694 -0.5600 charge 695 0.4600 charge 696 -0.0800 charge 697 -0.0200 charge 698 0.0400 charge 699 0.1000 charge 700 0.0600 charge 701 0.5400 charge 702 -0.3700 charge 703 0.0200 charge 704 0.0600 charge 705 0.0800 charge 706 0.1400 charge 707 0.2000 charge 708 0.6500 charge 709 0.0900 charge 710 0.0350 charge 711 -0.9000 charge 712 -0.5000 charge 713 0.8600 charge 714 -0.4500 charge 715 0.2100 charge 716 0.1600 charge 717 -0.1000 charge 718 0.0300 charge 719 0.0300 charge 720 0.0600 charge 721 -0.7800 charge 722 0.9684 charge 723 -0.5081 charge 724 -0.0080 charge 725 0.1720 charge 726 1.3400 charge 727 -0.3900 charge 728 0.7940 charge 729 -0.5980 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" 180 biotype 2 CA "Glycine" 165 biotype 3 C "Glycine" 177 biotype 4 HN "Glycine" 183 biotype 5 O "Glycine" 178 biotype 6 HA "Glycine" 85 biotype 7 N "Alanine" 180 biotype 8 CA "Alanine" 166 biotype 9 C "Alanine" 177 biotype 10 HN "Alanine" 183 biotype 11 O "Alanine" 178 biotype 12 HA "Alanine" 85 biotype 13 CB "Alanine" 80 biotype 14 HB "Alanine" 85 biotype 15 N "Valine" 180 biotype 16 CA "Valine" 166 biotype 17 C "Valine" 177 biotype 18 HN "Valine" 183 biotype 19 O "Valine" 178 biotype 20 HA "Valine" 85 biotype 21 CB "Valine" 82 biotype 22 HB "Valine" 85 biotype 23 CG1 "Valine" 80 biotype 24 HG1 "Valine" 85 biotype 25 CG2 "Valine" 80 biotype 26 HG2 "Valine" 85 biotype 27 N "Leucine" 180 biotype 28 CA "Leucine" 166 biotype 29 C "Leucine" 177 biotype 30 HN "Leucine" 183 biotype 31 O "Leucine" 178 biotype 32 HA "Leucine" 85 biotype 33 CB "Leucine" 81 biotype 34 HB "Leucine" 85 biotype 35 CG "Leucine" 82 biotype 36 HG "Leucine" 85 biotype 37 CD1 "Leucine" 80 biotype 38 HD1 "Leucine" 85 biotype 39 CD2 "Leucine" 80 biotype 40 HD2 "Leucine" 85 biotype 41 N "Isoleucine" 180 biotype 42 CA "Isoleucine" 166 biotype 43 C "Isoleucine" 177 biotype 44 HN "Isoleucine" 183 biotype 45 O "Isoleucine" 178 biotype 46 HA "Isoleucine" 85 biotype 47 CB "Isoleucine" 82 biotype 48 HB "Isoleucine" 85 biotype 49 CG1 "Isoleucine" 81 biotype 50 HG1 "Isoleucine" 85 biotype 51 CG2 "Isoleucine" 80 biotype 52 HG2 "Isoleucine" 85 biotype 53 CD "Isoleucine" 80 biotype 54 HD "Isoleucine" 85 biotype 55 N "Serine" 180 biotype 56 CA "Serine" 166 biotype 57 C "Serine" 177 biotype 58 HN "Serine" 183 biotype 59 O "Serine" 178 biotype 60 HA "Serine" 85 biotype 61 CB "Serine" 99 biotype 62 HB "Serine" 85 biotype 63 OG "Serine" 96 biotype 64 HG "Serine" 97 biotype 65 N "Threonine" 180 biotype 66 CA "Threonine" 166 biotype 67 C "Threonine" 177 biotype 68 HN "Threonine" 183 biotype 69 O "Threonine" 178 biotype 70 HA "Threonine" 85 biotype 71 CB "Threonine" 100 biotype 72 HB "Threonine" 85 biotype 73 OG1 "Threonine" 96 biotype 74 HG1 "Threonine" 97 biotype 75 CG2 "Threonine" 80 biotype 76 HG2 "Threonine" 85 biotype 77 N "Cysteine (SH)" 180 biotype 78 CA "Cysteine (SH)" 166 biotype 79 C "Cysteine (SH)" 177 biotype 80 HN "Cysteine (SH)" 183 biotype 81 O "Cysteine (SH)" 178 biotype 82 HA "Cysteine (SH)" 85 biotype 83 CB "Cysteine (SH)" 148 biotype 84 HB "Cysteine (SH)" 85 biotype 85 SG "Cysteine (SH)" 142 biotype 86 HG "Cysteine (SH)" 146 biotype 87 N "Cystine (SS)" 180 biotype 88 CA "Cystine (SS)" 166 biotype 89 C "Cystine (SS)" 177 biotype 90 HN "Cystine (SS)" 183 biotype 91 O "Cystine (SS)" 178 biotype 92 HA "Cystine (SS)" 85 biotype 93 CB "Cystine (SS)" 156 biotype 94 HB "Cystine (SS)" 85 biotype 95 SG "Cystine (SS)" 145 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" 181 biotype 106 CA "Proline" 188 biotype 107 C "Proline" 177 biotype 108 O "Proline" 178 biotype 109 HA "Proline" 85 biotype 110 CB "Proline" 81 biotype 111 HB "Proline" 85 biotype 112 CG "Proline" 81 biotype 113 HG "Proline" 85 biotype 114 CD "Proline" 187 biotype 115 HD "Proline" 85 biotype 116 N "Phenylalanine" 180 biotype 117 CA "Phenylalanine" 166 biotype 118 C "Phenylalanine" 177 biotype 119 HN "Phenylalanine" 183 biotype 120 O "Phenylalanine" 178 biotype 121 HA "Phenylalanine" 85 biotype 122 CB "Phenylalanine" 94 biotype 123 HB "Phenylalanine" 85 biotype 124 CG "Phenylalanine" 90 biotype 125 CD "Phenylalanine" 90 biotype 126 HD "Phenylalanine" 91 biotype 127 CE "Phenylalanine" 90 biotype 128 HE "Phenylalanine" 91 biotype 129 CZ "Phenylalanine" 90 biotype 130 HZ "Phenylalanine" 91 biotype 131 N "Tyrosine" 180 biotype 132 CA "Tyrosine" 166 biotype 133 C "Tyrosine" 177 biotype 134 HN "Tyrosine" 183 biotype 135 O "Tyrosine" 178 biotype 136 HA "Tyrosine" 85 biotype 137 CB "Tyrosine" 94 biotype 138 HB "Tyrosine" 85 biotype 139 CG "Tyrosine" 90 biotype 140 CD "Tyrosine" 90 biotype 141 HD "Tyrosine" 91 biotype 142 CE "Tyrosine" 90 biotype 143 HE "Tyrosine" 91 biotype 144 CZ "Tyrosine" 108 biotype 145 OH "Tyrosine" 109 biotype 146 HH "Tyrosine" 110 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" 180 biotype 163 CA "Tryptophan" 166 biotype 164 C "Tryptophan" 177 biotype 165 HN "Tryptophan" 183 biotype 166 O "Tryptophan" 178 biotype 167 HA "Tryptophan" 85 biotype 168 CB "Tryptophan" 81 biotype 169 HB "Tryptophan" 85 biotype 170 CG "Tryptophan" 441 biotype 171 CD1 "Tryptophan" 455 biotype 172 HD1 "Tryptophan" 91 biotype 173 CD2 "Tryptophan" 442 biotype 174 NE1 "Tryptophan" 444 biotype 175 HE1 "Tryptophan" 445 biotype 176 CE2 "Tryptophan" 443 biotype 177 CE3 "Tryptophan" 90 biotype 178 HE3 "Tryptophan" 91 biotype 179 CZ2 "Tryptophan" 90 biotype 180 HZ2 "Tryptophan" 91 biotype 181 CZ3 "Tryptophan" 90 biotype 182 HZ3 "Tryptophan" 91 biotype 183 CH2 "Tryptophan" 90 biotype 184 HH2 "Tryptophan" 91 biotype 185 N "Histidine (+)" 180 biotype 186 CA "Histidine (+)" 166 biotype 187 C "Histidine (+)" 177 biotype 188 HN "Histidine (+)" 183 biotype 189 O "Histidine (+)" 178 biotype 190 HA "Histidine (+)" 85 biotype 191 CB "Histidine (+)" 446 biotype 192 HB "Histidine (+)" 85 biotype 193 CG "Histidine (+)" 451 biotype 194 ND1 "Histidine (+)" 453 biotype 195 HD1 "Histidine (+)" 454 biotype 196 CD2 "Histidine (+)" 451 biotype 197 HD2 "Histidine (+)" 91 biotype 198 CE1 "Histidine (+)" 450 biotype 199 HE1 "Histidine (+)" 91 biotype 200 NE2 "Histidine (+)" 453 biotype 201 HE2 "Histidine (+)" 454 biotype 202 N "Histidine (HD)" 180 biotype 203 CA "Histidine (HD)" 166 biotype 204 C "Histidine (HD)" 177 biotype 205 HN "Histidine (HD)" 183 biotype 206 O "Histidine (HD)" 178 biotype 207 HA "Histidine (HD)" 85 biotype 208 CB "Histidine (HD)" 446 biotype 209 HB "Histidine (HD)" 85 biotype 210 CG "Histidine (HD)" 449 biotype 211 ND1 "Histidine (HD)" 444 biotype 212 HD1 "Histidine (HD)" 445 biotype 213 CD2 "Histidine (HD)" 448 biotype 214 HD2 "Histidine (HD)" 91 biotype 215 CE1 "Histidine (HD)" 447 biotype 216 HE1 "Histidine (HD)" 91 biotype 217 NE2 "Histidine (HD)" 452 biotype 218 N "Histidine (HE)" 180 biotype 219 CA "Histidine (HE)" 166 biotype 220 C "Histidine (HE)" 177 biotype 221 HN "Histidine (HE)" 183 biotype 222 O "Histidine (HE)" 178 biotype 223 HA "Histidine (HE)" 85 biotype 224 CB "Histidine (HE)" 446 biotype 225 HB "Histidine (HE)" 85 biotype 226 CG "Histidine (HE)" 448 biotype 227 ND1 "Histidine (HE)" 452 biotype 228 CD2 "Histidine (HE)" 449 biotype 229 HD2 "Histidine (HE)" 91 biotype 230 CE1 "Histidine (HE)" 447 biotype 231 HE1 "Histidine (HE)" 91 biotype 232 NE2 "Histidine (HE)" 444 biotype 233 HE2 "Histidine (HE)" 445 biotype 234 N "Aspartic Acid" 180 biotype 235 CA "Aspartic Acid" 166 biotype 236 C "Aspartic Acid" 177 biotype 237 HN "Aspartic Acid" 183 biotype 238 O "Aspartic Acid" 178 biotype 239 HA "Aspartic Acid" 85 biotype 240 CB "Aspartic Acid" 216 biotype 241 HB "Aspartic Acid" 85 biotype 242 CG "Aspartic Acid" 213 biotype 243 OD "Aspartic Acid" 214 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" 180 biotype 257 CA "Asparagine" 166 biotype 258 C "Asparagine" 177 biotype 259 HN "Asparagine" 183 biotype 260 O "Asparagine" 178 biotype 261 HA "Asparagine" 85 biotype 262 CB "Asparagine" 81 biotype 263 HB "Asparagine" 85 biotype 264 CG "Asparagine" 177 biotype 265 OD1 "Asparagine" 178 biotype 266 ND2 "Asparagine" 179 biotype 267 HD2 "Asparagine" 182 biotype 268 N "Glutamic Acid" 180 biotype 269 CA "Glutamic Acid" 166 biotype 270 C "Glutamic Acid" 177 biotype 271 HN "Glutamic Acid" 183 biotype 272 O "Glutamic Acid" 178 biotype 273 HA "Glutamic Acid" 85 biotype 274 CB "Glutamic Acid" 81 biotype 275 HB "Glutamic Acid" 85 biotype 276 CG "Glutamic Acid" 216 biotype 277 HG "Glutamic Acid" 85 biotype 278 CD "Glutamic Acid" 213 biotype 279 OE "Glutamic Acid" 214 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" 180 biotype 295 CA "Glutamine" 166 biotype 296 C "Glutamine" 177 biotype 297 HN "Glutamine" 183 biotype 298 O "Glutamine" 178 biotype 299 HA "Glutamine" 85 biotype 300 CB "Glutamine" 81 biotype 301 HB "Glutamine" 85 biotype 302 CG "Glutamine" 81 biotype 303 HG "Glutamine" 85 biotype 304 CD "Glutamine" 177 biotype 305 OE1 "Glutamine" 178 biotype 306 NE2 "Glutamine" 179 biotype 307 HE2 "Glutamine" 182 biotype 308 N "Methionine" 180 biotype 309 CA "Methionine" 166 biotype 310 C "Methionine" 177 biotype 311 HN "Methionine" 183 biotype 312 O "Methionine" 178 biotype 313 HA "Methionine" 85 biotype 314 CB "Methionine" 81 biotype 315 HB "Methionine" 85 biotype 316 CG "Methionine" 152 biotype 317 HG "Methionine" 85 biotype 318 SD "Methionine" 144 biotype 319 CE "Methionine" 151 biotype 320 HE "Methionine" 85 biotype 321 N "Lysine" 180 biotype 322 CA "Lysine" 166 biotype 323 C "Lysine" 177 biotype 324 HN "Lysine" 183 biotype 325 O "Lysine" 178 biotype 326 HA "Lysine" 85 biotype 327 CB "Lysine" 81 biotype 328 HB "Lysine" 85 biotype 329 CG "Lysine" 81 biotype 330 HG "Lysine" 85 biotype 331 CD "Lysine" 81 biotype 332 HD "Lysine" 85 biotype 333 CE "Lysine" 235 biotype 334 HE "Lysine" 85 biotype 335 NZ "Lysine" 230 biotype 336 HZ "Lysine" 233 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" 180 biotype 354 CA "Arginine" 166 biotype 355 C "Arginine" 177 biotype 356 HN "Arginine" 183 biotype 357 O "Arginine" 178 biotype 358 HA "Arginine" 85 biotype 359 CB "Arginine" 81 biotype 360 HB "Arginine" 85 biotype 361 CG "Arginine" 251 biotype 362 HG "Arginine" 85 biotype 363 CD "Arginine" 250 biotype 364 HD "Arginine" 85 biotype 365 NE "Arginine" 246 biotype 366 HE "Arginine" 247 biotype 367 CZ "Arginine" 245 biotype 368 NH "Arginine" 243 biotype 369 HH "Arginine" 244 biotype 370 N "Ornithine" 180 biotype 371 CA "Ornithine" 166 biotype 372 C "Ornithine" 177 biotype 373 HN "Ornithine" 183 biotype 374 O "Ornithine" 178 biotype 375 HA "Ornithine" 85 biotype 376 CB "Ornithine" 81 biotype 377 HB "Ornithine" 85 biotype 378 CG "Ornithine" 81 biotype 379 HG "Ornithine" 85 biotype 380 CD "Ornithine" 235 biotype 381 HD "Ornithine" 85 biotype 382 NE "Ornithine" 230 biotype 383 HE "Ornithine" 233 biotype 384 N "MethylAlanine (AIB)" 180 biotype 385 CA "MethylAlanine (AIB)" 167 biotype 386 C "MethylAlanine (AIB)" 177 biotype 387 HN "MethylAlanine (AIB)" 183 biotype 388 O "MethylAlanine (AIB)" 178 biotype 389 CB "MethylAlanine (AIB)" 80 biotype 390 HB "MethylAlanine (AIB)" 85 biotype 391 N "Pyroglutamic Acid" 180 biotype 392 CA "Pyroglutamic Acid" 166 biotype 393 C "Pyroglutamic Acid" 177 biotype 394 HN "Pyroglutamic Acid" 183 biotype 395 O "Pyroglutamic Acid" 178 biotype 396 HA "Pyroglutamic Acid" 85 biotype 397 CB "Pyroglutamic Acid" 81 biotype 398 HB "Pyroglutamic Acid" 85 biotype 399 CG "Pyroglutamic Acid" 216 biotype 400 HG "Pyroglutamic Acid" 85 biotype 401 CD "Pyroglutamic Acid" 177 biotype 402 OE "Pyroglutamic Acid" 178 biotype 403 N "N-Terminal GLY" 230 biotype 404 CA "N-Terminal GLY" 235 biotype 405 C "N-Terminal GLY" 177 biotype 406 HN "N-Terminal GLY" 233 biotype 407 O "N-Terminal GLY" 178 biotype 408 HA "N-Terminal GLY" 85 biotype 409 N "N-Terminal ALA" 230 biotype 410 CA "N-Terminal ALA" 236 biotype 411 C "N-Terminal ALA" 177 biotype 412 HN "N-Terminal ALA" 233 biotype 413 O "N-Terminal ALA" 178 biotype 414 HA "N-Terminal ALA" 85 biotype 415 N "N-Terminal VAL" 230 biotype 416 CA "N-Terminal VAL" 236 biotype 417 C "N-Terminal VAL" 177 biotype 418 HN "N-Terminal VAL" 233 biotype 419 O "N-Terminal VAL" 178 biotype 420 HA "N-Terminal VAL" 85 biotype 421 N "N-Terminal LEU" 230 biotype 422 CA "N-Terminal LEU" 236 biotype 423 C "N-Terminal LEU" 177 biotype 424 HN "N-Terminal LEU" 233 biotype 425 O "N-Terminal LEU" 178 biotype 426 HA "N-Terminal LEU" 85 biotype 427 N "N-Terminal ILE" 230 biotype 428 CA "N-Terminal ILE" 236 biotype 429 C "N-Terminal ILE" 177 biotype 430 HN "N-Terminal ILE" 233 biotype 431 O "N-Terminal ILE" 178 biotype 432 HA "N-Terminal ILE" 85 biotype 433 N "N-Terminal SER" 230 biotype 434 CA "N-Terminal SER" 236 biotype 435 C "N-Terminal SER" 177 biotype 436 HN "N-Terminal SER" 233 biotype 437 O "N-Terminal SER" 178 biotype 438 HA "N-Terminal SER" 85 biotype 439 N "N-Terminal THR" 230 biotype 440 CA "N-Terminal THR" 236 biotype 441 C "N-Terminal THR" 177 biotype 442 HN "N-Terminal THR" 233 biotype 443 O "N-Terminal THR" 178 biotype 444 HA "N-Terminal THR" 85 biotype 445 N "N-Terminal CYS (SH)" 230 biotype 446 CA "N-Terminal CYS (SH)" 236 biotype 447 C "N-Terminal CYS (SH)" 177 biotype 448 HN "N-Terminal CYS (SH)" 233 biotype 449 O "N-Terminal CYS (SH)" 178 biotype 450 HA "N-Terminal CYS (SH)" 85 biotype 451 N "N-Terminal CYX (SS)" 230 biotype 452 CA "N-Terminal CYX (SS)" 236 biotype 453 C "N-Terminal CYX (SS)" 177 biotype 454 HN "N-Terminal CYX (SS)" 233 biotype 455 O "N-Terminal CYX (SS)" 178 biotype 456 HA "N-Terminal CYX (SS)" 85 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" 252 biotype 464 CA "N-Terminal PRO" 238 biotype 465 C "N-Terminal PRO" 177 biotype 466 HN "N-Terminal PRO" 253 biotype 467 O "N-Terminal PRO" 178 biotype 468 HA "N-Terminal PRO" 85 biotype 469 CD "N-Terminal PRO" 239 biotype 470 HD "N-Terminal PRO" 85 biotype 471 N "N-Terminal PHE" 230 biotype 472 CA "N-Terminal PHE" 236 biotype 473 C "N-Terminal PHE" 177 biotype 474 HN "N-Terminal PHE" 233 biotype 475 O "N-Terminal PHE" 178 biotype 476 HA "N-Terminal PHE" 85 biotype 477 N "N-Terminal TYR" 230 biotype 478 CA "N-Terminal TYR" 236 biotype 479 C "N-Terminal TYR" 177 biotype 480 HN "N-Terminal TYR" 233 biotype 481 O "N-Terminal TYR" 178 biotype 482 HA "N-Terminal TYR" 85 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" 230 biotype 490 CA "N-Terminal TRP" 236 biotype 491 C "N-Terminal TRP" 177 biotype 492 HN "N-Terminal TRP" 233 biotype 493 O "N-Terminal TRP" 178 biotype 494 HA "N-Terminal TRP" 85 biotype 495 N "N-Terminal HIS (+)" 230 biotype 496 CA "N-Terminal HIS (+)" 236 biotype 497 C "N-Terminal HIS (+)" 177 biotype 498 HN "N-Terminal HIS (+)" 233 biotype 499 O "N-Terminal HIS (+)" 178 biotype 500 HA "N-Terminal HIS (+)" 85 biotype 501 N "N-Terminal HIS (HD)" 230 biotype 502 CA "N-Terminal HIS (HD)" 236 biotype 503 C "N-Terminal HIS (HD)" 177 biotype 504 HN "N-Terminal HIS (HD)" 233 biotype 505 O "N-Terminal HIS (HD)" 178 biotype 506 HA "N-Terminal HIS (HD)" 85 biotype 507 N "N-Terminal HIS (HE)" 230 biotype 508 CA "N-Terminal HIS (HE)" 236 biotype 509 C "N-Terminal HIS (HE)" 177 biotype 510 HN "N-Terminal HIS (HE)" 233 biotype 511 O "N-Terminal HIS (HE)" 178 biotype 512 HA "N-Terminal HIS (HE)" 85 biotype 513 N "N-Terminal ASP" 230 biotype 514 CA "N-Terminal ASP" 236 biotype 515 C "N-Terminal ASP" 177 biotype 516 HN "N-Terminal ASP" 233 biotype 517 O "N-Terminal ASP" 178 biotype 518 HA "N-Terminal ASP" 85 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" 230 biotype 526 CA "N-Terminal ASN" 236 biotype 527 C "N-Terminal ASN" 177 biotype 528 HN "N-Terminal ASN" 233 biotype 529 O "N-Terminal ASN" 178 biotype 530 HA "N-Terminal ASN" 85 biotype 531 N "N-Terminal GLU" 230 biotype 532 CA "N-Terminal GLU" 236 biotype 533 C "N-Terminal GLU" 177 biotype 534 HN "N-Terminal GLU" 233 biotype 535 O "N-Terminal GLU" 178 biotype 536 HA "N-Terminal GLU" 85 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" 230 biotype 544 CA "N-Terminal GLN" 236 biotype 545 C "N-Terminal GLN" 177 biotype 546 HN "N-Terminal GLN" 233 biotype 547 O "N-Terminal GLN" 178 biotype 548 HA "N-Terminal GLN" 85 biotype 549 N "N-Terminal MET" 230 biotype 550 CA "N-Terminal MET" 236 biotype 551 C "N-Terminal MET" 177 biotype 552 HN "N-Terminal MET" 233 biotype 553 O "N-Terminal MET" 178 biotype 554 HA "N-Terminal MET" 85 biotype 555 N "N-Terminal LYS" 230 biotype 556 CA "N-Terminal LYS" 236 biotype 557 C "N-Terminal LYS" 177 biotype 558 HN "N-Terminal LYS" 233 biotype 559 O "N-Terminal LYS" 178 biotype 560 HA "N-Terminal LYS" 85 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" 230 biotype 568 CA "N-Terminal ARG" 236 biotype 569 C "N-Terminal ARG" 177 biotype 570 HN "N-Terminal ARG" 233 biotype 571 O "N-Terminal ARG" 178 biotype 572 HA "N-Terminal ARG" 85 biotype 573 N "N-Terminal ORN" 230 biotype 574 CA "N-Terminal ORN" 236 biotype 575 C "N-Terminal ORN" 177 biotype 576 HN "N-Terminal ORN" 233 biotype 577 O "N-Terminal ORN" 178 biotype 578 HA "N-Terminal ORN" 85 biotype 579 N "N-Terminal AIB" 230 biotype 580 CA "N-Terminal AIB" 237 biotype 581 C "N-Terminal AIB" 177 biotype 582 HN "N-Terminal AIB" 233 biotype 583 O "N-Terminal AIB" 178 biotype 584 N "C-Terminal GLY" 180 biotype 585 CA "C-Terminal GLY" 226 biotype 586 C "C-Terminal GLY" 213 biotype 587 HN "C-Terminal GLY" 183 biotype 588 OXT "C-Terminal GLY" 214 biotype 589 HA "C-Terminal GLY" 85 biotype 590 N "C-Terminal ALA" 180 biotype 591 CA "C-Terminal ALA" 225 biotype 592 C "C-Terminal ALA" 213 biotype 593 HN "C-Terminal ALA" 183 biotype 594 OXT "C-Terminal ALA" 214 biotype 595 HA "C-Terminal ALA" 85 biotype 596 N "C-Terminal VAL" 180 biotype 597 CA "C-Terminal VAL" 225 biotype 598 C "C-Terminal VAL" 213 biotype 599 HN "C-Terminal VAL" 183 biotype 600 OXT "C-Terminal VAL" 214 biotype 601 HA "C-Terminal VAL" 85 biotype 602 N "C-Terminal LEU" 180 biotype 603 CA "C-Terminal LEU" 225 biotype 604 C "C-Terminal LEU" 213 biotype 605 HN "C-Terminal LEU" 183 biotype 606 OXT "C-Terminal LEU" 214 biotype 607 HA "C-Terminal LEU" 85 biotype 608 N "C-Terminal ILE" 180 biotype 609 CA "C-Terminal ILE" 225 biotype 610 C "C-Terminal ILE" 213 biotype 611 HN "C-Terminal ILE" 183 biotype 612 OXT "C-Terminal ILE" 214 biotype 613 HA "C-Terminal ILE" 85 biotype 614 N "C-Terminal SER" 180 biotype 615 CA "C-Terminal SER" 225 biotype 616 C "C-Terminal SER" 213 biotype 617 HN "C-Terminal SER" 183 biotype 618 OXT "C-Terminal SER" 214 biotype 619 HA "C-Terminal SER" 85 biotype 620 N "C-Terminal THR" 180 biotype 621 CA "C-Terminal THR" 225 biotype 622 C "C-Terminal THR" 213 biotype 623 HN "C-Terminal THR" 183 biotype 624 OXT "C-Terminal THR" 214 biotype 625 HA "C-Terminal THR" 85 biotype 626 N "C-Terminal CYS (SH)" 180 biotype 627 CA "C-Terminal CYS (SH)" 225 biotype 628 C "C-Terminal CYS (SH)" 213 biotype 629 HN "C-Terminal CYS (SH)" 183 biotype 630 OXT "C-Terminal CYS (SH)" 214 biotype 631 HA "C-Terminal CYS (SH)" 85 biotype 632 N "C-Terminal CYX (SS)" 180 biotype 633 CA "C-Terminal CYX (SS)" 225 biotype 634 C "C-Terminal CYX (SS)" 213 biotype 635 HN "C-Terminal CYX (SS)" 183 biotype 636 OXT "C-Terminal CYX (SS)" 214 biotype 637 HA "C-Terminal CYX (SS)" 85 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" 181 biotype 645 CA "C-Terminal PRO" 228 biotype 646 C "C-Terminal PRO" 213 biotype 647 OXT "C-Terminal PRO" 214 biotype 648 HA "C-Terminal PRO" 85 biotype 649 N "C-Terminal PHE" 180 biotype 650 CA "C-Terminal PHE" 225 biotype 651 C "C-Terminal PHE" 213 biotype 652 HN "C-Terminal PHE" 183 biotype 653 OXT "C-Terminal PHE" 214 biotype 654 HA "C-Terminal PHE" 85 biotype 655 N "C-Terminal TYR" 180 biotype 656 CA "C-Terminal TYR" 225 biotype 657 C "C-Terminal TYR" 213 biotype 658 HN "C-Terminal TYR" 183 biotype 659 OXT "C-Terminal TYR" 214 biotype 660 HA "C-Terminal TYR" 85 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" 180 biotype 668 CA "C-Terminal TRP" 225 biotype 669 C "C-Terminal TRP" 213 biotype 670 HN "C-Terminal TRP" 183 biotype 671 OXT "C-Terminal TRP" 214 biotype 672 HA "C-Terminal TRP" 85 biotype 673 N "C-Terminal HIS (+)" 180 biotype 674 CA "C-Terminal HIS (+)" 225 biotype 675 C "C-Terminal HIS (+)" 213 biotype 676 HN "C-Terminal HIS (+)" 183 biotype 677 OXT "C-Terminal HIS (+)" 214 biotype 678 HA "C-Terminal HIS (+)" 85 biotype 679 N "C-Terminal HIS (HD)" 180 biotype 680 CA "C-Terminal HIS (HD)" 225 biotype 681 C "C-Terminal HIS (HD)" 213 biotype 682 HN "C-Terminal HIS (HD)" 183 biotype 683 OXT "C-Terminal HIS (HD)" 214 biotype 684 HA "C-Terminal HIS (HD)" 85 biotype 685 N "C-Terminal HIS (HE)" 180 biotype 686 CA "C-Terminal HIS (HE)" 225 biotype 687 C "C-Terminal HIS (HE)" 213 biotype 688 HN "C-Terminal HIS (HE)" 183 biotype 689 OXT "C-Terminal HIS (HE)" 214 biotype 690 HA "C-Terminal HIS (HE)" 85 biotype 691 N "C-Terminal ASP" 180 biotype 692 CA "C-Terminal ASP" 225 biotype 693 C "C-Terminal ASP" 213 biotype 694 HN "C-Terminal ASP" 183 biotype 695 OXT "C-Terminal ASP" 214 biotype 696 HA "C-Terminal ASP" 85 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" 180 biotype 704 CA "C-Terminal ASN" 225 biotype 705 C "C-Terminal ASN" 213 biotype 706 HN "C-Terminal ASN" 183 biotype 707 OXT "C-Terminal ASN" 214 biotype 708 HA "C-Terminal ASN" 85 biotype 709 N "C-Terminal GLU" 180 biotype 710 CA "C-Terminal GLU" 225 biotype 711 C "C-Terminal GLU" 213 biotype 712 HN "C-Terminal GLU" 183 biotype 713 OXT "C-Terminal GLU" 214 biotype 714 HA "C-Terminal GLU" 85 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" 180 biotype 722 CA "C-Terminal GLN" 225 biotype 723 C "C-Terminal GLN" 213 biotype 724 HN "C-Terminal GLN" 183 biotype 725 OXT "C-Terminal GLN" 214 biotype 726 HA "C-Terminal GLN" 85 biotype 727 N "C-Terminal MET" 180 biotype 728 CA "C-Terminal MET" 225 biotype 729 C "C-Terminal MET" 213 biotype 730 HN "C-Terminal MET" 183 biotype 731 OXT "C-Terminal MET" 214 biotype 732 HA "C-Terminal MET" 85 biotype 733 N "C-Terminal LYS" 180 biotype 734 CA "C-Terminal LYS" 225 biotype 735 C "C-Terminal LYS" 213 biotype 736 HN "C-Terminal LYS" 183 biotype 737 OXT "C-Terminal LYS" 214 biotype 738 HA "C-Terminal LYS" 85 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" 180 biotype 746 CA "C-Terminal ARG" 225 biotype 747 C "C-Terminal ARG" 213 biotype 748 HN "C-Terminal ARG" 183 biotype 749 OXT "C-Terminal ARG" 214 biotype 750 HA "C-Terminal ARG" 85 biotype 751 N "C-Terminal ORN" 180 biotype 752 CA "C-Terminal ORN" 225 biotype 753 C "C-Terminal ORN" 213 biotype 754 HN "C-Terminal ORN" 183 biotype 755 OXT "C-Terminal ORN" 214 biotype 756 HA "C-Terminal ORN" 85 biotype 757 N "C-Terminal AIB" 180 biotype 758 CA "C-Terminal AIB" 227 biotype 759 C "C-Terminal AIB" 213 biotype 760 HN "C-Terminal AIB" 183 biotype 761 OXT "C-Terminal AIB" 214 biotype 762 N "Deprotonated N-Terminus" -1 biotype 763 H "Deprotonated N-Terminus" -1 biotype 764 C "Formyl N-Terminus" 177 biotype 765 H "Formyl N-Terminus" 221 biotype 766 O "Formyl N-Terminus" 178 biotype 767 CH3 "Acetyl N-Terminus" 80 biotype 768 H "Acetyl N-Terminus" 85 biotype 769 C "Acetyl N-Terminus" 177 biotype 770 O "Acetyl N-Terminus" 178 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" 179 biotype 776 HN "Amide C-Terminus" 182 biotype 777 N "N-MeAmide C-Terminus" 180 biotype 778 HN "N-MeAmide C-Terminus" 183 biotype 779 CH3 "N-MeAmide C-Terminus" 184 biotype 780 H "N-MeAmide C-Terminus" 85 biotype 2001 O "Water" 63 biotype 2002 H "Water" 64 biotype 2003 LI "Lithium Ion" 348 biotype 2004 NA "Sodium Ion" 349 biotype 2005 K "Potassium Ion" 350 biotype 2006 RB "Rubidium Ion" 351 biotype 2007 CS "Cesium Ion" 352 biotype 2008 MG "Magnesium Ion" 353 biotype 2009 CA "Calcium Ion" 354 biotype 2010 SR "Strontium Ion" 355 biotype 2011 BA "Barium Ion" 356 biotype 2012 F "Fluoride Ion" 343 biotype 2013 CL "Chloride Ion" 344 biotype 2014 BR "Bromide Ion" 345 biotype 2015 I "Iodide Ion" 346 biotype 2016 ZN "Zinc Ion" 834