############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield AMOEBA-BIO-2018 bond-cubic -2.55 bond-quartic 3.793125 angle-cubic -0.014 angle-quartic 0.000056 angle-pentic -0.0000007 angle-sextic 0.000000022 opbendtype ALLINGER opbend-cubic -0.014 opbend-quartic 0.000056 opbend-pentic -0.0000007 opbend-sextic 0.000000022 torsionunit 0.5 vdwtype BUFFERED-14-7 radiusrule CUBIC-MEAN radiustype R-MIN radiussize DIAMETER epsilonrule HHG dielectric 1.0 polarization MUTUAL vdw-12-scale 0.0 vdw-13-scale 0.0 vdw-14-scale 1.0 vdw-15-scale 1.0 mpole-12-scale 0.0 mpole-13-scale 0.0 mpole-14-scale 0.4 mpole-15-scale 0.8 polar-12-scale 0.0 polar-13-scale 0.0 polar-14-scale 1.0 polar-15-scale 1.0 polar-12-intra 0.0 polar-13-intra 0.0 polar-14-intra 0.5 polar-15-intra 1.0 direct-11-scale 0.0 direct-12-scale 1.0 direct-13-scale 1.0 direct-14-scale 1.0 mutual-11-scale 1.0 mutual-12-scale 1.0 mutual-13-scale 1.0 mutual-14-scale 1.0 ############################# ## ## ## Literature References ## ## ## ############################# This file contains the 2018 AMOEBA biopolymer force field, with contents combined from the 2013 AMOEBA protein parameters and the 2017 AMOEBA nucleic acid parameters as described in the two articles listed immediately below: Y. Shi, Z. Xia, J. Zhang, R. Best, J. W. Ponder and P. Ren, "Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins", J. Chem. Theory Comput., 9, 4046-4063 (2013) C. Zhang, C. Lu, Z. Jing, C. Wu, J.-P. Piquemal, J. W. Ponder and P. Ren, "AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids", J. Chem. Theory Comput., 14, 2084-2108 (2018) R. A. Corrigan, G. Qi, A. C. Thiel, J. R. Lynn, B. D. Walker, T. L. Casavant, L. Lagardere, J.-P. Piquemal, J. W. Ponder, P. Ren and M. J. Schnieders, "Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field", J. Chem. Theory Comput., 17, 2323-2341 (2021) ################################################## ## ## ## AMOEBA Biopolymer Force Field Atom Classes ## ## ## ## 1 Backbone Amide Nitrogen ## ## 2 Glycine Alpha Carbon ## ## 3 Backbone Carbonyl Carbon ## ## 4 Amide or Guanidinium Hydrogen ## ## 5 Amide Carbonyl Oxygen ## ## 6 Methine Hydrogen ## ## 7 Methine Carbon ## ## 8 Methyl or Methylene Carbon ## ## 9 Methyl or Methylene Hydrogen ## ## 10 Hydroxyl Oxygen ## ## 11 Hydroxyl Hydrogen ## ## 12 Sulfide or Disulfide Sulfur ## ## 13 Sulfhydryl Hydrogen ## ## 14 Thiolate Sulfur ## ## 15 Proline Backbone Nitrogen ## ## 16 Proline Ring Methylene Carbon ## ## 17 Phenyl Carbon ## ## 18 Phenyl Hydrogen ## ## 19 Phenolic Oxygen ## ## 20 Phenolic Hydrogen ## ## 21 Phenoxide Oxygen ## ## 22 Indole Carbon ## ## 23 Indole CH Hydrogen ## ## 24 Imidazole or Indole NH Nitrogen ## ## 25 Imidazole or Indole NH Hydrogen ## ## 26 Imidazole C=C Carbon ## ## 27 Imidazole CH Hydrogen ## ## 28 Imidazole N=C-N Carbon ## ## 29 Imidazole C=N Nitrogen ## ## 30 Carboxylate Carbon ## ## 31 Carboxylate Oxygen ## ## 32 Carboxylic Acid Carbonyl Oxygen ## ## 33 Carboxylic Acid Carbonyl Oxygen ## ## 34 Carboxylic Acid Hydroxyl Oxygen ## ## 35 Carboxylic Acid Hydrogen ## ## 36 Lysine/Ornithine Gamma Carbon ## ## 37 Ammonium Nitrogen ## ## 38 Ammonium Hydrogen ## ## 39 Guanidinium Carbon ## ## 40 Acetyl or NMe Methyl Carbon ## ## 41 N-Terminal Ammonium Nitrogen ## ## 42 N-Terminal Ammonium Hydrogen ## ## 43-64 Nucleotide Bases (ACGTU) ## ## 65-74 Ribose Sugar Ring ## ## 75-83 Deoxyribose Sugar Ring ## ## 84-89 DNA/RNA Terminal Groups ## ## ## ################################################## ############################# ## ## ## Atom Type Definitions ## ## ## ############################# atom 1 1 N "Glycine N" 7 14.007 3 atom 2 2 CA "Glycine CA" 6 12.011 4 atom 3 3 C "Glycine C" 6 12.011 3 atom 4 4 HN "Glycine HN" 1 1.008 1 atom 5 5 O "Glycine O" 8 15.999 1 atom 6 6 H "Glycine HA" 1 1.008 1 atom 7 1 N "Alanine N" 7 14.007 3 atom 8 7 CA "Alanine CA" 6 12.011 4 atom 9 3 C "Alanine C" 6 12.011 3 atom 10 4 HN "Alanine HN" 1 1.008 1 atom 11 5 O "Alanine O" 8 15.999 1 atom 12 6 H "Alanine HA" 1 1.008 1 atom 13 8 C "Alanine CB" 6 12.011 4 atom 14 9 H "Alanine HB" 1 1.008 1 atom 15 7 C "Valine CB" 6 12.011 4 atom 16 6 H "Valine HB" 1 1.008 1 atom 17 8 C "Valine CG" 6 12.011 4 atom 18 9 H "Valine HG" 1 1.008 1 atom 19 8 C "Leucine CB" 6 12.011 4 atom 20 9 H "Leucine HB" 1 1.008 1 atom 21 7 C "Leucine CG" 6 12.011 4 atom 22 6 H "Leucine HG" 1 1.008 1 atom 23 8 C "Leucine CD" 6 12.011 4 atom 24 9 H "Leucine HD" 1 1.008 1 atom 25 7 C "Isoleucine CB" 6 12.011 4 atom 26 6 H "Isoleucine HB" 1 1.008 1 atom 27 8 C "Isoleucine CG1" 6 12.011 4 atom 28 9 H "Isoleucine HG1" 1 1.008 1 atom 29 8 C "Isoleucine CG2" 6 12.011 4 atom 30 9 H "Isoleucine HG2" 1 1.008 1 atom 31 8 C "Isoleucine CD" 6 12.011 4 atom 32 9 H "Isoleucine HD" 1 1.008 1 atom 33 8 C "Serine CB" 6 12.011 4 atom 34 9 H "Serine HB" 1 1.008 1 atom 35 10 OH "Serine OG" 8 15.999 2 atom 36 11 HO "Serine HG" 1 1.008 1 atom 37 7 C "Threonine CB" 6 12.011 4 atom 38 6 H "Threonine HB" 1 1.008 1 atom 39 10 OH "Threonine OG1" 8 15.999 2 atom 40 11 HO "Threonine HG1" 1 1.008 1 atom 41 8 C "Threonine CG2" 6 12.011 4 atom 42 9 H "Threonine HG2" 1 1.008 1 atom 43 8 C "Cysteine CB" 6 12.011 4 atom 44 9 H "Cysteine HB" 1 1.008 1 atom 45 12 SH "Cysteine SG" 16 32.066 2 atom 46 13 HS "Cysteine HG" 1 1.008 1 atom 47 12 SS "Cystine SG" 16 32.066 2 atom 48 7 CA "Cysteine Anion CA" 6 12.011 4 atom 49 14 S "Cysteine Anion S-" 16 32.066 1 atom 50 15 N "Proline N" 7 14.007 3 atom 51 7 CA "Proline CA" 6 12.011 4 atom 52 3 C "Proline C" 6 12.011 3 atom 53 5 O "Proline O" 8 15.999 1 atom 54 6 H "Proline HA" 1 1.008 1 atom 55 16 C "Proline CB" 6 12.011 4 atom 56 9 H "Proline HB" 1 1.008 1 atom 57 16 C "Proline CG" 6 12.011 4 atom 58 9 H "Proline HG" 1 1.008 1 atom 59 16 C "Proline CD" 6 12.011 4 atom 60 6 H "Proline HD" 1 1.008 1 atom 61 8 C "Phenylalanine CB" 6 12.011 4 atom 62 9 H "Phenylalanine HB" 1 1.008 1 atom 63 17 C "Phenylalanine CG" 6 12.011 3 atom 64 17 C "Phenylalanine CD" 6 12.011 3 atom 65 18 H "Phenylalanine HD" 1 1.008 1 atom 66 17 C "Phenylalanine CE" 6 12.011 3 atom 67 18 H "Phenylalanine HE" 1 1.008 1 atom 68 17 C "Phenylalanine CZ" 6 12.011 3 atom 69 18 H "Phenylalanine HZ" 1 1.008 1 atom 70 8 C "Tyrosine CB" 6 12.011 4 atom 71 9 H "Tyrosine HB" 1 1.008 1 atom 72 17 C "Tyrosine CG" 6 12.011 3 atom 73 17 C "Tyrosine CD" 6 12.011 3 atom 74 18 H "Tyrosine HD" 1 1.008 1 atom 75 17 C "Tyrosine CE" 6 12.011 3 atom 76 18 H "Tyrosine HE" 1 1.008 1 atom 77 17 C "Tyrosine CZ" 6 12.011 3 atom 78 19 OH "Tyrosine OH" 8 15.999 2 atom 79 20 HO "Tyrosine HH" 1 1.008 1 atom 80 8 C "Tyrosine Anion CB" 6 12.011 4 atom 81 9 H "Tyrosine Anion HB" 1 1.008 1 atom 82 17 C "Tyrosine Anion CG" 6 12.011 3 atom 83 17 C "Tyrosine Anion CD" 6 12.011 3 atom 84 18 H "Tyrosine Anion HD" 1 1.008 1 atom 85 17 C "Tyrosine Anion CE" 6 12.011 3 atom 86 18 H "Tyrosine Anion HE" 1 1.008 1 atom 87 17 C "Tyrosine Anion CZ" 6 12.011 3 atom 88 21 O- "Tyrosine Anion O-" 8 15.999 1 atom 89 8 C "Tryptophan CB" 6 12.011 4 atom 90 9 H "Tryptophan HB" 1 1.008 1 atom 91 22 C "Tryptophan CG" 6 12.011 3 atom 92 22 C "Tryptophan CD1" 6 12.011 3 atom 93 23 H "Tryptophan HD1" 1 1.008 1 atom 94 22 C "Tryptophan CD2" 6 12.011 3 atom 95 24 N "Tryptophan NE1" 7 14.007 3 atom 96 25 HN "Tryptophan HE1" 1 1.008 1 atom 97 22 C "Tryptophan CE2" 6 12.011 3 atom 98 22 C "Tryptophan CE3" 6 12.011 3 atom 99 23 H "Tryptophan HE3" 1 1.008 1 atom 100 22 C "Tryptophan CZ2" 6 12.011 3 atom 101 23 H "Tryptophan HZ2" 1 1.008 1 atom 102 22 C "Tryptophan CZ3" 6 12.011 3 atom 103 23 H "Tryptophan HZ3" 1 1.008 1 atom 104 22 C "Tryptophan CH2" 6 12.011 3 atom 105 23 H "Tryptophan HH2" 1 1.008 1 atom 106 8 C "Histidine (+) CB" 6 12.011 4 atom 107 9 H "Histidine (+) HB" 1 1.008 1 atom 108 26 C "Histidine (+) CG" 6 12.011 3 atom 109 24 N "Histidine (+) ND1" 7 14.007 3 atom 110 25 HN "Histidine (+) HD1" 1 1.008 1 atom 111 26 C "Histidine (+) CD2" 6 12.011 3 atom 112 27 H "Histidine (+) HD2" 1 1.008 1 atom 113 28 C "Histidine (+) CE1" 6 12.011 3 atom 114 27 H "Histidine (+) HE1" 1 1.008 1 atom 115 24 N "Histidine (+) NE2" 7 14.007 3 atom 116 25 HN "Histidine (+) HE2" 1 1.008 1 atom 117 8 C "Histidine (HD) CB" 6 12.011 4 atom 118 9 H "Histidine (HD) HB" 1 1.008 1 atom 119 26 C "Histidine (HD) CG" 6 12.011 3 atom 120 24 N "Histidine (HD) ND1" 7 14.007 3 atom 121 25 HN "Histidine (HD) HD1" 1 1.008 1 atom 122 26 C "Histidine (HD) CD2" 6 12.011 3 atom 123 27 H "Histidine (HD) HD2" 1 1.008 1 atom 124 28 C "Histidine (HD) CE1" 6 12.011 3 atom 125 27 H "Histidine (HD) HE1" 1 1.008 1 atom 126 29 N "Histidine (HD) NE2" 7 14.007 2 atom 127 8 C "Histidine (HE) CB" 6 12.011 4 atom 128 9 H "Histidine (HE) HB" 1 1.008 1 atom 129 26 C "Histidine (HE) CG" 6 12.011 3 atom 130 29 N "Histidine (HE) ND1" 7 14.007 2 atom 131 26 C "Histidine (HE) CD2" 6 12.011 3 atom 132 27 H "Histidine (HE) HD2" 1 1.008 1 atom 133 28 C "Histidine (HE) CE1" 6 12.011 3 atom 134 27 H "Histidine (HE) HE1" 1 1.008 1 atom 135 24 N "Histidine (HE) NE2" 7 14.007 3 atom 136 25 HN "Histidine (HE) HE2" 1 1.008 1 atom 137 8 C "Aspartate CB" 6 12.011 4 atom 138 9 H "Aspartate HB" 1 1.008 1 atom 139 30 C "Aspartate CG" 6 12.011 3 atom 140 31 O "Aspartate OD" 8 15.999 1 atom 141 8 C "Aspartic Acid CB" 6 12.011 4 atom 142 9 H "Aspartic Acid HB" 1 1.008 1 atom 143 32 C "Aspartic Acid CG" 6 12.011 3 atom 144 33 O "Aspartic Acid OD1" 8 15.999 1 atom 145 34 OH "Aspartic Acid OD2" 8 15.999 2 atom 146 35 HO "Aspartic Acid HD2" 1 1.008 1 atom 147 8 C "Asparagine CB" 6 12.011 4 atom 148 9 H "Asparagine HB" 1 1.008 1 atom 149 3 C "Asparagine CG" 6 12.011 3 atom 150 5 O "Asparagine OD1" 8 15.999 1 atom 151 1 N "Asparagine ND2" 7 14.007 3 atom 152 4 HN "Asparagine HD2" 1 1.008 1 atom 153 8 C "Glutamate CB" 6 12.011 4 atom 154 9 H "Glutamate HB" 1 1.008 1 atom 155 8 C "Glutamate CG" 6 12.011 4 atom 156 9 H "Glutamate HG" 1 1.008 1 atom 157 30 C "Glutamate CD" 6 12.011 3 atom 158 31 O "Glutamate OE" 8 15.999 1 atom 159 8 C "Glutamic Acid CB" 6 12.011 4 atom 160 9 H "Glutamic Acid HB" 1 1.008 1 atom 161 8 C "Glutamic Acid CG" 6 12.011 4 atom 162 9 H "Glutamic Acid HG" 1 1.008 1 atom 163 32 C "Glutamic Acid CD" 6 12.011 3 atom 164 33 O "Glutamic Acid OE1" 8 15.999 1 atom 165 34 O "Glutamic Acid OE2" 8 15.999 2 atom 166 35 H "Glutamic Acid HE2" 1 1.008 1 atom 167 8 C "Glutamine CB" 6 12.011 4 atom 168 9 H "Glutamine HB" 1 1.008 1 atom 169 8 C "Glutamine CG" 6 12.011 4 atom 170 9 H "Glutamine HG" 1 1.008 1 atom 171 3 C "Glutamine CD" 6 12.011 3 atom 172 5 O "Glutamine OE1" 8 15.999 1 atom 173 1 N "Glutamine NE2" 7 14.007 3 atom 174 4 HN "Glutamine HE2" 1 1.008 1 atom 175 8 C "Methionine CB" 6 12.011 4 atom 176 9 H "Methionine HB" 1 1.008 1 atom 177 8 C "Methionine CG" 6 12.011 4 atom 178 9 H "Methionine HG" 1 1.008 1 atom 179 12 S "Methionine SD" 16 32.066 2 atom 180 8 C "Methionine CE" 6 12.011 4 atom 181 9 H "Methionine HE" 1 1.008 1 atom 182 8 C "Lysine CB" 6 12.011 4 atom 183 9 H "Lysine HB" 1 1.008 1 atom 184 36 C "Lysine CG" 6 12.011 4 atom 185 9 H "Lysine HG" 1 1.008 1 atom 186 8 C "Lysine CD" 6 12.011 4 atom 187 9 H "Lysine HD" 1 1.008 1 atom 188 8 C "Lysine CE" 6 12.011 4 atom 189 9 H "Lysine HE" 1 1.008 1 atom 190 37 N "Lysine NZ" 7 14.007 4 atom 191 38 HN "Lysine HN" 1 1.008 1 atom 192 8 C "Lysine (Neutral) CB" 6 12.011 4 atom 193 9 H "Lysine (Neutral) HB" 1 1.008 1 atom 194 36 C "Lysine (Neutral) CG" 6 12.011 4 atom 195 9 H "Lysine (Neutral) HG" 1 1.008 1 atom 196 8 C "Lysine (Neutral) CD" 6 12.011 4 atom 197 9 H "Lysine (Neutral) HD" 1 1.008 1 atom 198 8 C "Lysine (Neutral) CE" 6 12.011 4 atom 199 9 H "Lysine (Neutral) HE" 1 1.008 1 atom 200 37 N "Lysine (Neutral) NZ" 7 14.007 3 atom 201 38 HN "Lysine (Neutral) HN" 1 1.008 1 atom 202 8 C "Arginine CB" 6 12.011 4 atom 203 9 H "Arginine HB" 1 1.008 1 atom 204 8 C "Arginine CG" 6 12.011 4 atom 205 9 H "Arginine HG" 1 1.008 1 atom 206 8 C "Arginine CD" 6 12.011 4 atom 207 9 H "Arginine HD" 1 1.008 1 atom 208 1 N "Arginine NE" 7 14.007 3 atom 209 4 HN "Arginine HE" 1 1.008 1 atom 210 39 C "Arginine CZ" 6 12.011 3 atom 211 1 N "Arginine NH" 7 14.007 3 atom 212 4 HN "Arginine HH" 1 1.008 1 atom 213 8 C "Ornithine CB" 6 12.011 4 atom 214 9 H "Ornithine HB" 1 1.008 1 atom 215 36 C "Ornithine CG" 6 12.011 4 atom 216 9 H "Ornithine HG" 1 1.008 1 atom 217 8 C "Ornithine CD" 6 12.011 4 atom 218 9 H "Ornithine HD" 1 1.008 1 atom 219 37 N "Ornithine NE" 7 14.007 4 atom 220 38 HN "Ornithine HE" 1 1.008 1 atom 221 40 C "Acetyl Cap CH3" 6 12.011 4 atom 222 6 H "Acetyl Cap H3C" 1 1.008 1 atom 223 3 C "Acetyl Cap C" 6 12.011 3 atom 224 5 O "Acetyl Cap O" 8 15.999 1 atom 225 1 N "Amide Cap NH2" 7 14.007 3 atom 226 4 HN "Amide Cap H2N" 1 1.008 1 atom 227 1 N "N-MeAmide Cap N" 7 14.007 3 atom 228 4 HN "N-MeAmide Cap HN" 1 1.008 1 atom 229 40 C "N-MeAmide Cap CH3" 6 12.011 4 atom 230 6 H "N-MeAmide Cap H3C" 1 1.008 1 atom 231 41 N "N-Terminal NH3+" 7 14.007 4 atom 232 42 H "N-Terminal H3N+" 1 1.008 1 atom 233 30 C "C-Terminal COO-" 6 12.011 3 atom 234 31 O "C-Terminal COO-" 8 15.999 1 atom 235 32 C "C-Terminal COOH C=O" 6 12.011 3 atom 236 33 O "C-Terminal COOH O=C" 8 15.999 1 atom 237 34 OH "C-Terminal COOH OH" 8 15.999 2 atom 238 35 HO "C-Terminal COOH HO" 1 1.008 1 atom 239 41 N "N-Terminal PRO NH2+" 7 14.007 4 atom 240 42 HN "N-Terminal PRO H2N+" 1 1.008 1 atom 241 7 CA "N-Terminal PRO CA" 6 12.011 4 atom 242 3 C "N-Terminal PRO C" 6 12.011 3 atom 243 5 O "N-Terminal PRO O" 8 15.999 1 atom 244 6 H "N-Terminal PRO HA" 1 1.008 1 atom 245 16 C "N-Terminal PRO CD" 6 12.011 4 atom 246 6 H "N-Terminal PRO HD" 1 1.008 1 atom 247 43 C "Adenine C4" 6 12.011 3 atom 248 44 C "Adenine C8" 6 12.011 3 atom 249 45 C "Adenine C6" 6 12.011 3 atom 250 43 C "Adenine C5" 6 12.011 3 atom 251 46 N "Adenine N9 RNA" 7 14.007 3 atom 252 46 N "Adenine N9 DNA" 7 14.007 3 atom 253 47 N "Adenine N6" 7 14.007 3 atom 254 48 C "Adenine C2" 6 12.011 3 atom 255 49 N "Adenine N7" 7 14.007 2 atom 256 50 N "Adenine N3" 7 14.007 2 atom 257 50 N "Adenine N1" 7 14.007 2 atom 258 51 H "Adenine H8" 1 1.008 1 atom 259 52 H "Adenine H2" 1 1.008 1 atom 260 53 H "Adenine H61" 1 1.008 1 atom 261 54 N "Cytosine N1 RNA" 7 14.007 3 atom 262 54 N "Cytosine N1 DNA" 7 14.007 3 atom 263 55 C "Cytosine C5" 6 12.011 3 atom 264 47 N "Cytosine N4" 7 14.007 3 atom 265 48 C "Cytosine C6" 6 12.011 3 atom 266 56 C "Cytosine C2" 6 12.011 3 atom 267 45 C "Cytosine C4" 6 12.011 3 atom 268 50 N "Cytosine N3" 7 14.007 2 atom 269 57 H "Cytosine H5" 1 1.008 1 atom 270 58 O "Cytosine O2" 8 15.999 1 atom 271 51 H "Cytosine H6" 1 1.008 1 atom 272 53 H "Cytosine H41" 1 1.008 1 atom 273 59 C "Guanine C2" 6 12.011 3 atom 274 56 C "Guanine C6" 6 12.011 3 atom 275 43 C "Guanine C4" 6 12.011 3 atom 276 44 C "Guanine C8" 6 12.011 3 atom 277 54 N "Guanine N1" 7 14.007 3 atom 278 47 N "Guanine N2" 7 14.007 3 atom 279 43 C "Guanine C5" 6 12.011 3 atom 280 60 N "Guanine N9 RNA" 7 14.007 3 atom 281 60 N "Guanine N9 DNA" 7 14.007 3 atom 282 49 N "Guanine N7" 7 14.007 2 atom 283 50 N "Guanine N3" 7 14.007 2 atom 284 61 H "Guanine H1" 1 1.008 1 atom 285 58 O "Guanine O6" 8 15.999 1 atom 286 51 H "Guanine H8" 1 1.008 1 atom 287 53 H "Guanine H21" 1 1.008 1 atom 288 62 C "Thymine C7" 6 12.011 4 atom 289 48 C "Thymine C5" 6 12.011 3 atom 290 56 C "Thymine C4" 6 12.011 3 atom 291 48 C "Thymine C6" 6 12.011 3 atom 292 63 N "Thymine N1" 7 14.007 3 atom 293 54 N "Thymine N3" 7 14.007 3 atom 294 56 C "Thymine C2" 6 12.011 3 atom 295 64 H "Thymine H7" 1 1.008 1 atom 296 58 O "Thymine O2" 8 15.999 1 atom 297 51 H "Thymine H6" 1 1.008 1 atom 298 58 O "Thymine O4" 8 15.999 1 atom 299 61 H "Thymine H3" 1 1.008 1 atom 300 56 C "Uracil C2" 6 12.011 3 atom 301 48 C "Uracil C6" 6 12.011 3 atom 302 56 C "Uracil C4" 6 12.011 3 atom 303 54 N "Uracil N3" 7 14.007 3 atom 304 63 N "Uracil N1" 7 14.007 3 atom 305 48 C "Uracil C5" 6 12.011 3 atom 306 61 H "Uracil H3" 1 1.008 1 atom 307 52 H "Uracil H5" 1 1.008 1 atom 308 58 O "Uracil O2" 8 15.999 1 atom 309 58 O "Uracil O4" 8 15.999 1 atom 310 51 H "Uracil H6" 1 1.008 1 atom 311 65 O "Ribose O4'" 8 15.999 2 atom 312 66 C "Ribose C4'" 6 12.011 4 atom 313 67 H "Ribose H4'" 1 1.008 1 atom 314 68 C "Ribose C1'" 6 12.011 4 atom 315 67 H "Ribose H1'" 1 1.008 1 atom 316 68 C "Ribose C2'" 6 12.011 4 atom 317 67 H "Ribose H2'1" 1 1.008 1 atom 318 68 C "Ribose C3'" 6 12.011 4 atom 319 67 H "Ribose H3'" 1 1.008 1 atom 320 69 O "Ribose O2'" 8 15.999 2 atom 321 70 H "Ribose HO'2" 1 1.008 1 atom 322 71 O "Ribose O3'" 8 15.999 2 atom 323 70 H "Ribose HO'3" 1 1.008 1 atom 324 72 C "Ribose C5'" 6 12.011 4 atom 325 73 H "Ribose H5'" 1 1.008 1 atom 326 74 O "Ribose O5'" 8 15.999 2 atom 327 70 H "Ribose HO'5" 1 1.008 1 atom 328 75 C "Deoxyribose C4'" 6 12.011 4 atom 329 76 C "Deoxyribose C3'" 6 12.011 4 atom 330 76 C "Deoxyribose C2'" 6 12.011 4 atom 331 76 C "Deoxyribose C1'" 6 12.011 4 atom 332 77 O "Deoxyribose O4'" 8 15.999 2 atom 333 78 H "Deoxyribose H2'1" 1 1.008 1 atom 334 78 H "Deoxyribose H1'" 1 1.008 1 atom 335 78 H "Deoxyribose H3'" 1 1.008 1 atom 336 78 H "Deoxyribose H4'" 1 1.008 1 atom 337 79 C "Deoxyribose C5'" 6 12.011 4 atom 338 80 O "Deoxyribose O3'" 8 15.999 2 atom 339 81 H "Deoxyribose HO'3" 1 1.008 1 atom 340 82 H "Deoxyribose H5'1" 1 1.008 1 atom 341 83 O "Deoxyribose O5'" 8 15.999 2 atom 342 81 H "Deoxyribose HO'5" 1 1.008 1 atom 343 84 P "Phosphodiester P" 15 30.974 4 atom 344 85 O "Phosphodiester OP" 8 15.999 1 atom 345 86 O "R-5'-Hydroxyl O5'T" 8 15.999 2 atom 346 87 O "R-3'-Hydroxyl O3'T" 8 15.999 2 atom 347 88 O "D-3'-Hydroxyl O3'T" 8 15.999 2 atom 348 89 O "D-5'-Hydroxyl O5'T" 8 15.999 2 atom 349 90 O "AMOEBA Water O" 8 15.999 2 atom 350 91 H "AMOEBA Water H" 1 1.008 1 atom 351 92 Li+ "Lithium Ion Li+" 3 6.941 0 atom 352 93 Na+ "Sodium Ion Na+" 11 22.990 0 atom 353 94 K+ "Potassium Ion K+" 19 39.098 0 atom 354 95 Rb+ "Rubidium Ion Rb+" 37 85.468 0 atom 355 96 Cs+ "Cesium Ion Cs+" 55 132.905 0 atom 356 97 Be2 "Beryllium Ion Be+2" 4 9.012 0 atom 357 98 Mg2 "Magnesium Ion Mg+2" 12 24.305 0 atom 358 99 Ca2 "Calcium Ion Ca+2" 20 40.078 0 atom 359 100 Sr2 "Strontium Ion Sr+2" 38 87.620 0 atom 360 101 Ba2 "Barium Ion Ba+2" 56 137.330 0 atom 361 102 Zn2 "Zinc Ion Zn+2" 30 65.380 0 atom 362 103 F- "Fluoride Ion F-" 9 18.998 0 atom 363 104 Cl- "Chloride Ion Cl-" 17 35.453 0 atom 364 105 Br- "Bromide Ion Br-" 35 79.904 0 atom 365 106 I- "Iodide Ion I-" 53 126.904 0 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 1 3.7100 0.1100 vdw 2 3.8200 0.1010 vdw 3 3.8200 0.1060 vdw 4 2.5900 0.0220 0.900 vdw 5 3.3000 0.1120 vdw 6 2.9400 0.0260 0.910 vdw 7 3.6500 0.1010 vdw 8 3.8200 0.1010 vdw 9 2.9800 0.0240 0.920 vdw 10 3.4050 0.1100 vdw 11 2.6550 0.0135 0.910 vdw 12 4.0050 0.3550 vdw 14 4.2000 0.3550 vdw 13 3.0000 0.0265 0.980 vdw 15 3.7100 0.1100 vdw 16 3.8200 0.1010 vdw 17 3.8000 0.0890 vdw 18 2.9800 0.0260 0.920 vdw 19 3.4050 0.1100 vdw 20 2.6550 0.0135 0.910 vdw 21 3.3200 0.1120 vdw 22 3.8000 0.1010 vdw 23 2.9800 0.0260 0.920 vdw 24 3.7100 0.1100 vdw 25 2.5900 0.0220 0.900 vdw 26 3.8000 0.1010 vdw 27 2.9800 0.0260 0.920 vdw 28 3.8000 0.1010 vdw 29 3.7100 0.1100 vdw 30 3.8200 0.1060 vdw 31 3.5500 0.0950 vdw 32 3.8200 0.1060 vdw 33 3.3000 0.1120 vdw 34 3.4050 0.1100 vdw 35 2.6550 0.0150 0.910 vdw 36 3.8200 0.1010 vdw 37 3.8100 0.1050 vdw 38 2.4800 0.0130 0.910 vdw 39 3.6500 0.1010 vdw 40 3.8200 0.1010 vdw 41 3.7600 0.1050 vdw 42 2.7000 0.0200 0.910 vdw 43 3.7200 0.1120 vdw 44 3.7400 0.1060 vdw 45 3.7200 0.1060 vdw 46 3.7000 0.1270 vdw 47 3.6000 0.1240 vdw 48 3.7400 0.1060 vdw 49 3.6400 0.1270 vdw 50 3.6400 0.1270 vdw 51 2.9500 0.0290 0.920 vdw 52 3.0800 0.0290 0.920 vdw 53 2.6500 0.0200 0.880 vdw 54 3.7000 0.1270 vdw 55 3.7900 0.1060 vdw 56 3.7200 0.0950 vdw 57 3.0500 0.0290 0.910 vdw 58 3.3500 0.1290 vdw 59 3.7200 0.1060 vdw 60 3.7000 0.1270 vdw 61 2.6500 0.0200 0.890 vdw 62 3.8000 0.1010 vdw 63 3.7000 0.1270 vdw 64 2.9000 0.0250 0.910 vdw 65 3.4050 0.1120 vdw 66 3.8200 0.1010 vdw 67 2.8900 0.0240 0.920 vdw 68 3.8200 0.1010 vdw 69 3.4050 0.1120 vdw 70 2.6550 0.0135 0.910 vdw 71 3.4500 0.1080 vdw 72 3.8200 0.1010 vdw 73 2.9400 0.0240 0.920 vdw 74 3.4500 0.1080 vdw 75 3.8200 0.1010 vdw 76 3.8200 0.1010 vdw 77 3.4050 0.1120 vdw 78 2.8900 0.0240 0.920 vdw 79 3.8200 0.1010 vdw 80 3.4500 0.1080 vdw 81 2.6550 0.0135 0.910 vdw 82 2.9400 0.0240 0.920 vdw 83 3.4500 0.1080 vdw 84 4.4500 0.3000 vdw 85 3.4000 0.1100 vdw 86 3.4050 0.1120 vdw 87 3.4050 0.1120 vdw 88 3.4050 0.1120 vdw 89 3.4050 0.1120 vdw 90 3.4050 0.1100 vdw 91 2.6550 0.0135 0.910 vdw 92 2.2000 0.0660 vdw 93 2.9550 0.2800 vdw 94 3.6800 0.3500 vdw 95 3.9000 0.3800 vdw 96 4.1400 0.4200 vdw 97 1.8800 0.0910 vdw 98 2.9000 0.2800 vdw 99 3.5900 0.3500 vdw 100 3.8700 0.3850 vdw 101 4.2000 0.4200 vdw 102 2.6800 0.2220 vdw 103 3.4300 0.2500 vdw 104 4.1200 0.3400 vdw 105 4.3200 0.4300 vdw 106 4.6100 0.5200 ##################################### ## ## ## Van der Waals Pair Parameters ## ## ## ##################################### vdwpair 4 31 3.1000 0.0400 vdwpair 5 98 3.0000 0.1530 vdwpair 5 99 3.2700 0.1750 vdwpair 5 102 2.8900 0.1750 vdwpair 49 93 3.3870 0.2400 vdwpair 49 94 3.6760 0.2900 vdwpair 49 98 3.4250 0.2150 vdwpair 50 93 3.3870 0.2400 vdwpair 50 94 3.6760 0.2900 vdwpair 50 98 3.4250 0.2150 vdwpair 58 98 3.2130 0.1820 vdwpair 94 104 4.2360 0.1512 vdwpair 94 105 4.3790 0.1664 vdwpair 94 106 4.6360 0.1720 vdwpair 95 104 4.3150 0.1859 vdwpair 95 105 4.4480 0.2068 vdwpair 95 106 4.6900 0.2145 vdwpair 96 104 4.3450 0.2894 vdwpair 96 105 4.4750 0.3307 vdwpair 96 106 4.7110 0.3466 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 1 2 375.00 1.4370 bond 1 3 482.00 1.3450 bond 1 4 487.00 1.0280 bond 1 7 375.00 1.4370 bond 1 8 374.80 1.4460 bond 1 39 491.40 1.3250 bond 1 40 375.00 1.4370 bond 2 3 345.00 1.5090 bond 2 6 341.00 1.1120 bond 2 30 345.00 1.5090 bond 2 32 345.00 1.5090 bond 2 41 381.30 1.4480 bond 3 5 662.00 1.2255 bond 3 7 345.00 1.5090 bond 3 8 345.00 1.5090 bond 3 15 482.00 1.3450 bond 3 40 345.00 1.5090 bond 6 7 341.00 1.1120 bond 6 16 341.00 1.1120 bond 6 40 341.00 1.1120 bond 7 7 323.00 1.5250 bond 7 8 323.00 1.5250 bond 7 10 410.00 1.4130 bond 7 15 375.00 1.4370 bond 7 16 323.00 1.5250 bond 7 30 345.00 1.5090 bond 7 32 345.00 1.5090 bond 7 41 381.30 1.4480 bond 8 8 323.00 1.5250 bond 8 9 341.00 1.1120 bond 8 10 410.00 1.4130 bond 8 12 215.80 1.8050 bond 8 14 215.80 1.8130 bond 8 17 453.20 1.4990 bond 8 22 345.00 1.5090 bond 8 26 453.20 1.4930 bond 8 30 345.00 1.5090 bond 8 32 345.00 1.5090 bond 8 36 323.00 1.5250 bond 8 37 381.30 1.4480 bond 9 16 341.00 1.1120 bond 9 36 341.00 1.1120 bond 10 11 548.90 0.9470 bond 12 12 188.50 2.0190 bond 12 13 278.40 1.3420 bond 15 16 375.00 1.4370 bond 16 16 323.00 1.5247 bond 16 41 381.30 1.4480 bond 17 17 471.90 1.3887 bond 17 18 370.50 1.1000 bond 17 19 431.60 1.3550 bond 17 21 680.00 1.2747 bond 19 20 548.90 0.9470 bond 22 22 471.90 1.3887 bond 22 23 370.50 1.1010 bond 22 24 653.90 1.3550 bond 24 25 467.60 1.0300 bond 24 26 653.90 1.3730 bond 24 28 653.90 1.3520 bond 26 26 539.60 1.3710 bond 26 27 370.50 1.0810 bond 26 29 670.00 1.3740 bond 27 28 370.50 1.0810 bond 28 29 670.00 1.3270 bond 30 31 705.00 1.2553 bond 32 33 705.00 1.2255 bond 32 34 431.60 1.3498 bond 34 35 514.40 0.9737 bond 37 38 461.90 1.0150 bond 41 42 461.90 1.0150 bond 43 43 268.00 1.4040 bond 43 45 340.00 1.4060 bond 43 46 340.00 1.3700 bond 43 49 460.00 1.3720 bond 43 50 340.00 1.3500 bond 43 56 340.00 1.4370 bond 43 60 340.00 1.3700 bond 44 46 400.00 1.3620 bond 44 49 478.00 1.3350 bond 44 51 420.00 1.0760 bond 44 60 400.00 1.3620 bond 45 47 420.00 1.3550 bond 45 50 400.00 1.3260 bond 45 55 390.00 1.4200 bond 46 68 390.00 1.4320 bond 46 76 390.00 1.4320 bond 47 53 540.00 1.0040 bond 47 59 420.00 1.3610 bond 48 48 420.00 1.3530 bond 48 50 400.00 1.3340 bond 48 51 405.00 1.0810 bond 48 52 405.00 1.0810 bond 48 54 400.00 1.3420 bond 48 55 390.00 1.3810 bond 48 56 420.00 1.4450 bond 48 62 360.00 1.4930 bond 48 63 400.00 1.3420 bond 50 56 478.00 1.3690 bond 50 59 400.00 1.3100 bond 54 56 325.00 1.3970 bond 54 59 400.00 1.3660 bond 54 61 512.00 1.0110 bond 54 68 360.00 1.4150 bond 54 76 360.00 1.4150 bond 55 57 408.00 1.0800 bond 56 58 530.00 1.2240 bond 56 63 325.00 1.3970 bond 60 68 390.00 1.4320 bond 60 76 390.00 1.4320 bond 61 63 512.00 1.0110 bond 62 64 384.00 1.0870 bond 63 68 360.00 1.4150 bond 63 76 360.00 1.4150 bond 65 66 384.00 1.4320 bond 65 68 384.00 1.4140 bond 66 67 389.50 1.0920 bond 66 68 320.00 1.5100 bond 66 72 380.00 1.5020 bond 67 68 389.50 1.0920 bond 68 68 320.00 1.5100 bond 68 69 384.00 1.4100 bond 68 71 384.00 1.4100 bond 68 87 384.00 1.4100 bond 69 70 615.50 0.9710 bond 70 71 615.50 0.9710 bond 70 74 615.50 0.9710 bond 70 86 615.50 0.9710 bond 70 87 615.50 0.9710 bond 71 84 320.00 1.6060 bond 72 73 398.50 1.0920 bond 72 74 484.00 1.4100 bond 72 86 484.00 1.4100 bond 74 84 320.00 1.6060 bond 75 76 320.00 1.5100 bond 75 77 384.00 1.4320 bond 75 78 389.50 1.0920 bond 75 79 380.00 1.5020 bond 76 76 320.00 1.5100 bond 76 77 384.00 1.4140 bond 76 78 389.50 1.0920 bond 76 80 384.00 1.4100 bond 76 88 384.00 1.4100 bond 79 82 398.50 1.0920 bond 79 83 484.00 1.4100 bond 79 89 484.00 1.4100 bond 80 81 615.50 0.9710 bond 80 84 320.00 1.6060 bond 81 83 615.50 0.9710 bond 81 88 615.50 0.9710 bond 81 89 615.50 0.9710 bond 83 84 320.00 1.6060 bond 84 85 700.00 1.4960 bond 90 91 556.85 0.9572 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ anglep 2 1 3 50.00 122.00 anglep 2 1 4 32.00 117.00 anglep 3 1 4 36.00 121.00 anglep 3 1 7 50.00 122.00 anglep 3 1 40 50.00 121.00 anglep 4 1 4 29.50 123.00 anglep 4 1 7 32.00 117.00 anglep 4 1 8 13.70 122.40 anglep 4 1 39 41.70 120.50 anglep 4 1 40 32.00 117.00 anglep 8 1 39 52.50 120.40 angle 1 2 3 55.00 109.80 angle 1 2 6 55.00 111.00 angle 1 2 30 61.00 109.60 angle 1 2 32 61.00 109.60 angle 3 2 6 39.00 109.50 angle 3 2 41 75.20 110.70 angle 6 2 6 40.00 107.60 angle 6 2 30 39.00 109.50 angle 6 2 32 39.00 109.50 angle 6 2 41 59.00 109.30 anglep 1 3 2 70.00 113.40 anglep 1 3 5 77.00 124.20 anglep 1 3 7 70.00 113.40 anglep 1 3 8 70.00 113.40 anglep 1 3 40 41.00 113.40 anglep 2 3 5 80.00 122.40 anglep 2 3 15 70.00 113.40 anglep 5 3 7 80.00 122.40 anglep 5 3 8 80.00 122.40 anglep 5 3 15 77.00 124.20 anglep 5 3 40 80.00 122.40 anglep 7 3 15 70.00 113.40 anglep 15 3 40 41.00 113.40 angle 1 7 3 61.00 109.60 angle 1 7 6 55.00 111.00 angle 1 7 7 54.00 111.30 angle 1 7 8 54.00 111.30 angle 1 7 30 61.00 109.60 angle 1 7 32 61.00 109.60 angle 3 7 6 39.00 109.50 angle 3 7 7 58.00 110.60 angle 3 7 8 58.00 110.60 angle 3 7 15 61.00 109.60 angle 3 7 16 58.00 110.60 angle 3 7 41 75.20 110.70 angle 6 7 7 42.00 110.70 angle 6 7 8 42.00 112.80 angle 6 7 10 59.00 110.00 108.90 108.70 angle 6 7 15 55.00 111.00 angle 6 7 16 42.00 112.80 angle 6 7 30 39.00 109.50 angle 6 7 32 39.00 109.50 angle 6 7 41 59.00 109.30 angle 7 7 8 48.20 109.50 110.20 111.00 angle 7 7 10 59.70 107.50 angle 7 7 30 58.00 110.60 angle 7 7 41 56.10 108.50 angle 8 7 8 48.20 109.50 110.20 111.00 angle 8 7 10 59.70 107.50 angle 8 7 30 58.00 110.60 angle 8 7 32 58.00 110.60 angle 8 7 41 75.20 110.70 angle 15 7 16 54.00 104.00 angle 15 7 30 61.00 109.60 angle 16 7 30 58.00 110.60 angle 16 7 41 54.00 104.00 angle 1 8 8 56.10 109.50 angle 1 8 9 54.60 111.00 angle 3 8 7 47.60 110.60 angle 3 8 8 47.60 110.60 angle 3 8 9 39.00 109.50 angle 7 8 7 48.20 109.50 110.20 111.00 angle 7 8 8 48.20 109.50 110.20 111.00 angle 7 8 9 42.00 110.70 angle 7 8 10 59.70 107.50 angle 7 8 12 53.20 108.00 109.50 110.10 angle 7 8 14 53.20 108.00 109.50 110.10 angle 7 8 17 38.90 110.60 angle 7 8 22 48.20 109.50 110.20 111.00 angle 7 8 26 38.80 112.70 angle 7 8 30 47.60 110.60 angle 7 8 32 47.60 110.60 angle 7 8 36 48.20 109.50 110.20 111.00 angle 8 8 8 48.20 109.50 110.20 111.00 angle 8 8 9 42.00 110.70 angle 8 8 12 53.20 108.00 109.50 110.10 angle 8 8 30 47.60 110.60 angle 8 8 32 47.60 110.60 angle 8 8 36 48.20 109.50 110.20 111.00 angle 8 8 37 56.10 109.50 angle 9 8 9 40.00 107.80 angle 9 8 10 59.00 110.00 108.90 108.70 angle 9 8 12 53.20 110.80 110.80 108.00 angle 9 8 14 53.20 110.80 110.80 108.00 angle 9 8 17 39.60 109.50 109.30 110.40 angle 9 8 22 61.20 109.80 109.30 110.70 angle 9 8 26 39.60 109.50 angle 9 8 30 39.00 109.50 angle 9 8 32 39.00 109.50 angle 9 8 36 42.00 110.70 angle 9 8 37 59.00 109.30 angle 36 8 37 56.10 109.50 angle 7 10 11 54.00 106.80 angle 8 10 11 54.00 106.80 angle 8 12 8 60.40 95.90 angle 8 12 12 71.90 101.80 angle 8 12 13 46.80 96.00 anglep 3 15 7 50.00 122.00 anglep 3 15 16 50.00 122.00 anglep 7 15 16 54.70 112.50 angle 6 16 6 40.00 107.80 angle 6 16 15 55.00 111.00 angle 6 16 16 42.00 110.70 angle 6 16 41 55.00 111.00 angle 7 16 9 42.00 110.70 angle 7 16 16 48.20 104.00 angle 9 16 9 40.00 107.80 angle 9 16 16 42.00 110.70 angle 15 16 16 54.00 104.00 angle 16 16 16 48.20 104.00 angle 16 16 41 54.00 104.00 anglep 8 17 17 33.80 122.30 anglep 17 17 17 54.70 121.70 anglep 17 17 18 35.30 120.00 120.50 0.00 anglep 17 17 19 43.20 120.00 anglep 17 17 21 60.00 123.57 angle 17 19 20 25.90 109.00 anglep 8 22 22 61.90 127.00 anglep 22 22 22 63.30 120.00 anglep 22 22 23 35.30 128.00 anglep 22 22 24 47.50 109.00 anglep 23 22 24 86.30 122.50 anglep 22 24 22 86.30 109.00 anglep 22 24 25 35.30 125.50 anglep 25 24 26 35.30 125.50 anglep 25 24 28 35.30 125.50 anglep 26 24 28 86.30 110.80 anglep 8 26 24 36.00 122.00 anglep 8 26 26 36.00 131.00 anglep 8 26 29 36.00 122.00 anglep 24 26 26 47.50 104.70 anglep 24 26 27 38.10 122.50 anglep 24 26 29 28.80 111.50 anglep 26 26 27 35.30 128.00 anglep 26 26 29 47.50 110.50 anglep 27 26 29 38.10 122.50 anglep 24 28 24 28.80 110.30 anglep 24 28 27 38.10 122.50 anglep 24 28 29 28.80 112.20 anglep 27 28 29 38.10 122.50 angle 26 29 28 86.30 104.30 anglep 2 30 31 80.00 122.40 anglep 7 30 31 80.00 122.40 anglep 8 30 31 80.00 122.40 anglep 8 30 33 80.00 122.40 anglep 8 30 34 111.50 110.30 anglep 31 30 31 57.60 134.00 anglep 2 32 33 80.00 122.40 anglep 2 32 34 80.00 122.40 anglep 7 32 33 80.00 122.40 anglep 7 32 34 80.00 122.40 anglep 8 32 33 80.00 122.40 anglep 8 32 34 111.50 110.30 anglep 33 32 34 122.30 121.50 angle 30 34 35 49.60 108.70 angle 32 34 35 49.60 108.70 angle 8 36 8 48.20 109.50 110.20 111.00 angle 8 36 9 42.00 110.70 angle 9 36 9 40.00 107.80 angle 8 37 38 43.20 110.90 angle 38 37 38 43.50 107.00 anglep 1 39 1 28.80 120.00 angle 1 40 6 55.00 111.00 angle 3 40 6 39.00 109.50 angle 6 40 6 40.00 107.80 angle 2 41 42 43.20 108.50 angle 7 41 16 54.70 112.50 angle 7 41 42 43.20 108.50 angle 16 41 42 43.20 110.90 angle 42 41 42 43.20 105.40 anglep 43 43 45 42.00 115.90 anglep 43 43 46 60.00 105.88 anglep 43 43 49 60.00 111.38 anglep 43 43 50 60.00 128.40 anglep 43 43 56 42.00 118.49 anglep 43 43 60 60.00 105.88 anglep 45 43 49 90.00 132.47 anglep 46 43 50 90.00 126.37 anglep 49 43 56 90.00 130.37 anglep 50 43 60 90.00 126.37 anglep 46 44 49 130.00 113.18 anglep 46 44 51 41.00 121.27 anglep 49 44 51 40.00 124.53 anglep 49 44 60 130.00 113.18 anglep 51 44 60 41.00 121.27 anglep 43 45 47 32.00 122.40 anglep 43 45 50 60.00 119.30 anglep 47 45 50 135.00 118.00 anglep 47 45 55 32.00 119.50 anglep 50 45 55 60.00 122.50 anglep 43 46 44 42.00 107.20 anglep 43 46 68 48.00 126.48 anglep 43 46 76 48.00 126.48 anglep 44 46 68 58.00 125.40 anglep 44 46 76 58.00 125.40 angle 45 47 53 41.50 120.00 angle 53 47 53 19.50 120.00 angle 53 47 59 41.50 120.00 anglep 48 48 51 32.50 121.46 anglep 48 48 52 32.50 121.46 anglep 48 48 54 130.00 123.56 anglep 48 48 56 130.00 118.99 anglep 48 48 62 28.00 123.52 anglep 48 48 63 130.00 123.56 anglep 50 48 50 135.00 127.90 anglep 50 48 52 41.20 116.07 anglep 50 48 55 60.00 123.28 anglep 51 48 54 40.00 115.75 anglep 51 48 55 32.50 121.49 anglep 51 48 63 40.00 115.75 anglep 52 48 56 32.50 116.87 anglep 54 48 55 130.00 120.74 anglep 55 48 63 130.00 120.74 anglep 56 48 62 28.00 118.28 angle 43 49 44 128.00 103.47 angle 43 50 48 128.00 110.86 angle 43 50 59 128.00 111.66 angle 45 50 48 128.00 118.67 angle 45 50 56 128.00 120.30 angle 48 50 48 128.00 117.03 anglep 48 54 56 80.00 123.84 anglep 48 54 61 32.80 120.00 anglep 48 54 68 52.00 116.20 anglep 48 54 76 52.00 116.20 anglep 56 54 56 125.00 128.52 anglep 56 54 59 80.00 127.19 anglep 56 54 61 43.50 114.97 anglep 56 54 68 48.00 119.00 anglep 56 54 76 48.00 119.00 anglep 59 54 61 32.80 119.77 anglep 45 55 48 112.00 116.50 anglep 45 55 55 112.00 118.66 anglep 45 55 57 37.60 121.50 anglep 47 55 55 32.00 120.63 anglep 48 55 48 112.00 116.90 anglep 48 55 57 37.60 120.47 anglep 43 56 54 45.00 109.14 anglep 43 56 58 85.00 131.17 anglep 43 56 63 45.00 109.14 anglep 48 56 54 45.00 113.34 anglep 48 56 58 85.00 126.37 anglep 48 56 63 45.00 113.34 anglep 50 56 54 60.00 117.24 anglep 50 56 58 135.00 124.73 anglep 54 56 54 60.00 113.94 anglep 54 56 58 60.00 120.00 anglep 54 56 63 60.00 113.94 anglep 58 56 63 60.00 120.00 anglep 63 56 63 60.00 113.94 anglep 47 59 50 135.00 119.25 anglep 47 59 54 32.00 117.10 anglep 47 59 63 32.00 117.10 anglep 50 59 54 60.00 123.65 anglep 43 60 44 42.00 107.20 anglep 43 60 68 48.00 126.48 anglep 43 60 76 48.00 126.48 anglep 44 60 68 58.00 125.40 anglep 44 60 76 58.00 125.40 angle 48 62 64 61.40 110.61 angle 64 62 64 34.50 109.06 anglep 48 63 56 80.00 123.84 anglep 48 63 61 32.80 120.00 anglep 48 63 68 52.00 116.20 anglep 48 63 76 52.00 116.20 anglep 56 63 56 125.00 128.52 anglep 56 63 61 43.50 114.97 anglep 56 63 68 48.00 119.00 anglep 56 63 76 48.00 119.00 angle 66 65 68 88.25 109.90 angle 65 66 67 54.50 108.50 angle 65 66 68 87.95 105.30 angle 65 66 72 64.50 109.20 angle 67 66 68 38.00 109.25 angle 67 66 72 39.40 108.50 angle 68 66 72 50.50 115.00 angle 46 68 65 49.34 106.60 angle 46 68 67 54.78 106.60 angle 46 68 68 87.95 112.80 angle 54 68 65 49.34 106.60 angle 54 68 67 54.78 106.60 angle 54 68 68 87.95 112.80 angle 60 68 65 49.34 106.60 angle 60 68 67 54.78 106.60 angle 60 68 68 87.95 112.80 angle 63 68 65 49.34 106.60 angle 63 68 67 54.78 106.60 angle 63 68 68 87.95 112.80 angle 65 68 67 54.50 110.62 angle 65 68 68 87.95 106.58 angle 66 68 67 38.00 111.30 angle 66 68 68 60.30 102.10 angle 66 68 71 87.25 109.50 angle 66 68 87 87.25 109.50 angle 67 68 68 38.00 111.65 angle 67 68 69 54.20 109.90 angle 67 68 71 54.20 111.30 angle 67 68 87 54.20 111.30 angle 68 68 68 60.40 101.70 angle 68 68 69 86.54 110.85 angle 68 68 71 87.95 108.25 angle 68 68 87 87.95 108.25 angle 68 69 70 63.26 104.70 angle 68 71 70 64.50 107.65 angle 68 71 84 78.00 110.00 angle 66 72 73 37.35 108.65 angle 66 72 74 75.40 108.30 angle 66 72 86 75.40 108.30 angle 73 72 73 34.20 108.38 angle 73 72 74 51.75 110.80 angle 73 72 86 51.75 110.80 angle 70 74 72 64.50 107.65 angle 72 74 84 78.00 110.00 angle 76 75 77 87.95 105.30 angle 76 75 78 38.00 109.25 angle 76 75 79 50.50 115.00 angle 77 75 78 54.50 108.50 angle 77 75 79 64.50 109.20 angle 78 75 79 39.40 108.50 angle 46 76 76 87.95 112.80 angle 46 76 77 49.34 106.60 angle 46 76 78 54.78 106.60 angle 54 76 76 87.95 112.80 angle 54 76 77 49.34 106.60 angle 54 76 78 54.78 106.60 angle 60 76 76 87.95 112.80 angle 60 76 77 49.34 106.60 angle 60 76 78 54.78 106.60 angle 63 76 76 87.95 112.80 angle 63 76 77 49.34 106.60 angle 63 76 78 54.78 106.60 angle 75 76 76 60.30 102.10 angle 75 76 78 38.00 111.30 angle 75 76 80 87.25 109.50 angle 75 76 88 87.25 109.50 angle 76 76 76 60.40 101.70 angle 76 76 77 87.95 106.58 angle 76 76 78 38.00 111.65 angle 76 76 80 87.95 110.50 angle 76 76 88 87.95 110.50 angle 77 76 78 54.50 110.62 angle 78 76 78 26.23 109.30 angle 78 76 80 54.20 111.30 angle 78 76 88 54.20 111.30 angle 75 77 76 88.25 109.90 angle 75 79 82 37.35 108.65 angle 75 79 83 75.40 108.30 angle 75 79 89 75.40 108.30 angle 82 79 82 34.20 108.38 angle 82 79 83 51.75 110.80 angle 82 79 89 51.75 110.80 angle 76 80 81 64.50 107.65 angle 76 80 84 78.00 110.00 angle 79 83 81 64.50 107.65 angle 79 83 84 78.00 110.00 angle 71 84 74 64.00 98.40 angle 71 84 85 90.00 108.80 angle 74 84 85 90.00 108.80 angle 80 84 83 64.00 98.40 angle 80 84 85 90.00 108.80 angle 83 84 85 90.00 108.80 angle 85 84 85 125.00 122.90 angle 70 86 72 64.50 107.65 angle 68 87 70 64.50 107.65 angle 76 88 81 64.50 107.65 angle 79 89 81 64.50 107.65 angle 91 90 91 48.70 108.50 ############################### ## ## ## Stretch-Bend Parameters ## ## ## ############################### strbnd 2 1 3 7.20 7.20 strbnd 2 1 4 4.30 4.30 strbnd 3 1 4 4.30 4.30 strbnd 3 1 7 7.20 7.20 strbnd 3 1 40 7.20 7.20 strbnd 4 1 7 4.30 4.30 strbnd 4 1 8 4.30 4.30 strbnd 4 1 39 4.30 4.30 strbnd 4 1 40 4.30 4.30 strbnd 8 1 39 7.20 7.20 strbnd 1 2 3 18.70 18.70 strbnd 1 2 6 11.50 11.50 strbnd 1 2 30 18.70 18.70 strbnd 1 2 32 18.70 18.70 strbnd 3 2 6 11.50 11.50 strbnd 3 2 41 18.70 18.70 strbnd 6 2 30 11.50 11.50 strbnd 6 2 32 11.50 11.50 strbnd 6 2 41 11.50 11.50 strbnd 1 3 2 18.70 18.70 strbnd 1 3 5 18.70 18.70 strbnd 1 3 7 18.70 18.70 strbnd 1 3 8 18.70 18.70 strbnd 1 3 40 18.70 18.70 strbnd 2 3 5 18.70 18.70 strbnd 2 3 15 18.70 18.70 strbnd 5 3 7 18.70 18.70 strbnd 5 3 8 18.70 18.70 strbnd 5 3 15 18.70 18.70 strbnd 5 3 40 18.70 18.70 strbnd 7 3 15 18.70 18.70 strbnd 15 3 40 18.70 18.70 strbnd 1 7 3 18.70 18.70 strbnd 1 7 6 11.50 11.50 strbnd 1 7 7 18.70 18.70 strbnd 1 7 8 18.70 18.70 strbnd 1 7 30 18.70 18.70 strbnd 1 7 32 18.70 18.70 strbnd 3 7 6 11.50 11.50 strbnd 3 7 7 18.70 18.70 strbnd 3 7 8 18.70 18.70 strbnd 3 7 15 18.70 18.70 strbnd 3 7 16 18.70 18.70 strbnd 3 7 41 18.70 18.70 strbnd 6 7 7 11.50 11.50 strbnd 6 7 8 11.50 11.50 strbnd 6 7 10 11.50 11.50 strbnd 6 7 15 11.50 11.50 strbnd 6 7 16 11.50 11.50 strbnd 6 7 30 11.50 11.50 strbnd 6 7 32 11.50 11.50 strbnd 6 7 41 11.50 11.50 strbnd 7 7 8 18.70 18.70 strbnd 7 7 10 18.70 18.70 strbnd 7 7 30 18.70 18.70 strbnd 7 7 41 18.70 18.70 strbnd 8 7 8 18.70 18.70 strbnd 8 7 10 18.70 18.70 strbnd 8 7 30 18.70 18.70 strbnd 8 7 32 18.70 18.70 strbnd 8 7 41 18.70 18.70 strbnd 15 7 16 18.70 18.70 strbnd 15 7 30 18.70 18.70 strbnd 16 7 30 18.70 18.70 strbnd 16 7 41 18.70 18.70 strbnd 1 8 8 18.70 18.70 strbnd 1 8 9 11.50 11.50 strbnd 3 8 7 18.70 18.70 strbnd 3 8 8 18.70 18.70 strbnd 3 8 9 11.50 11.50 strbnd 7 8 7 18.70 18.70 strbnd 7 8 8 18.70 18.70 strbnd 7 8 9 11.50 11.50 strbnd 7 8 10 18.70 18.70 strbnd 7 8 12 18.70 18.70 strbnd 7 8 14 18.70 18.70 strbnd 7 8 17 18.70 18.70 strbnd 7 8 22 18.70 18.70 strbnd 7 8 26 18.70 18.70 strbnd 7 8 30 18.70 18.70 strbnd 7 8 32 18.70 18.70 strbnd 7 8 36 18.70 18.70 strbnd 8 8 8 18.70 18.70 strbnd 8 8 9 11.50 11.50 strbnd 8 8 12 18.70 18.70 strbnd 8 8 30 18.70 18.70 strbnd 8 8 32 18.70 18.70 strbnd 8 8 36 18.70 18.70 strbnd 8 8 37 18.70 18.70 strbnd 9 8 10 11.50 11.50 strbnd 9 8 12 11.50 11.50 strbnd 9 8 14 11.50 11.50 strbnd 9 8 17 11.50 11.50 strbnd 9 8 22 11.50 11.50 strbnd 9 8 26 11.50 11.50 strbnd 9 8 30 11.50 11.50 strbnd 9 8 32 11.50 11.50 strbnd 9 8 36 11.50 11.50 strbnd 9 8 37 11.50 11.50 strbnd 36 8 37 18.70 18.70 strbnd 7 10 11 12.95 12.95 strbnd 8 10 11 12.95 12.95 strbnd 8 12 8 -5.75 -5.75 strbnd 8 12 12 -5.75 -5.75 strbnd 8 12 13 1.45 1.45 strbnd 3 15 7 7.20 7.20 strbnd 3 15 16 7.20 7.20 strbnd 7 15 16 7.20 7.20 strbnd 6 16 15 11.50 11.50 strbnd 6 16 16 11.50 11.50 strbnd 6 16 41 11.50 11.50 strbnd 7 16 9 11.50 11.50 strbnd 7 16 16 18.70 18.70 strbnd 9 16 16 11.50 11.50 strbnd 15 16 16 18.70 18.70 strbnd 16 16 16 18.70 18.70 strbnd 16 16 41 18.70 18.70 strbnd 8 17 17 18.70 18.70 strbnd 17 17 17 18.70 18.70 strbnd 17 17 18 11.50 11.50 strbnd 17 17 19 18.70 18.70 strbnd 17 17 21 18.70 18.70 strbnd 17 19 20 12.95 12.95 strbnd 8 22 22 18.70 18.70 strbnd 22 22 22 18.70 18.70 strbnd 22 22 23 11.50 11.50 strbnd 22 22 24 18.70 18.70 strbnd 23 22 24 11.50 11.50 strbnd 22 24 22 14.40 14.40 strbnd 22 24 25 4.30 4.30 strbnd 25 24 26 4.30 4.30 strbnd 25 24 28 4.30 4.30 strbnd 26 24 28 14.40 14.40 strbnd 8 26 24 18.70 18.70 strbnd 8 26 26 18.70 18.70 strbnd 8 26 29 18.70 18.70 strbnd 24 26 26 18.70 18.70 strbnd 24 26 27 11.50 11.50 strbnd 24 26 29 18.70 18.70 strbnd 26 26 27 11.50 11.50 strbnd 26 26 29 18.70 18.70 strbnd 27 26 29 11.50 11.50 strbnd 24 28 24 18.70 18.70 strbnd 24 28 27 11.50 11.50 strbnd 24 28 29 18.70 18.70 strbnd 27 28 29 11.50 11.50 strbnd 26 29 28 14.40 14.40 strbnd 2 30 31 18.70 18.70 strbnd 7 30 31 18.70 18.70 strbnd 8 30 31 18.70 18.70 strbnd 8 30 33 18.70 18.70 strbnd 8 30 34 18.70 18.70 strbnd 31 30 31 18.70 18.70 strbnd 2 32 33 18.70 18.70 strbnd 2 32 34 18.70 18.70 strbnd 7 32 33 18.70 18.70 strbnd 7 32 34 18.70 18.70 strbnd 8 32 33 18.70 18.70 strbnd 8 32 34 18.70 18.70 strbnd 33 32 34 18.70 18.70 strbnd 8 36 8 18.70 18.70 strbnd 8 36 9 11.50 11.50 strbnd 9 36 9 11.50 11.50 strbnd 8 37 38 4.30 4.30 strbnd 1 39 1 18.70 18.70 strbnd 1 40 6 11.50 11.50 strbnd 3 40 6 11.50 11.50 strbnd 2 41 42 4.30 4.30 strbnd 7 41 16 7.20 7.20 strbnd 7 41 42 4.30 4.30 strbnd 16 41 42 4.30 4.30 strbnd 43 43 45 18.70 18.70 strbnd 43 43 46 18.70 18.70 strbnd 43 43 49 18.70 18.70 strbnd 43 43 50 18.70 18.70 strbnd 43 43 56 18.70 18.70 strbnd 43 43 60 18.70 18.70 strbnd 45 43 49 18.70 18.70 strbnd 46 43 50 18.70 18.70 strbnd 49 43 56 18.70 18.70 strbnd 50 43 60 18.70 18.70 strbnd 46 44 49 18.70 18.70 strbnd 46 44 51 11.50 11.50 strbnd 49 44 51 11.50 11.50 strbnd 49 44 60 18.70 18.70 strbnd 51 44 60 11.50 11.50 strbnd 43 45 47 18.70 18.70 strbnd 43 45 50 18.70 18.70 strbnd 47 45 50 18.70 18.70 strbnd 47 45 55 18.70 18.70 strbnd 50 45 55 18.70 18.70 strbnd 43 46 44 14.40 14.40 strbnd 43 46 68 14.40 14.40 strbnd 43 46 76 14.40 14.40 strbnd 44 46 68 14.40 14.40 strbnd 44 46 76 14.40 14.40 strbnd 45 47 53 4.30 4.30 strbnd 53 47 53 4.30 4.30 strbnd 53 47 59 4.30 4.30 strbnd 48 48 51 11.50 11.50 strbnd 48 48 52 18.70 18.70 strbnd 48 48 54 18.70 18.70 strbnd 48 48 56 18.70 18.70 strbnd 48 48 62 18.70 18.70 strbnd 48 48 63 18.70 18.70 strbnd 50 48 50 18.70 18.70 strbnd 50 48 52 18.70 18.70 strbnd 50 48 55 18.70 18.70 strbnd 51 48 54 11.50 11.50 strbnd 51 48 55 11.50 11.50 strbnd 51 48 63 11.50 11.50 strbnd 52 48 56 18.70 18.70 strbnd 54 48 55 18.70 18.70 strbnd 55 48 63 18.70 18.70 strbnd 56 48 62 18.70 18.70 strbnd 43 49 44 14.40 14.40 strbnd 43 50 48 14.40 14.40 strbnd 43 50 59 14.40 14.40 strbnd 45 50 48 14.40 14.40 strbnd 45 50 56 14.40 14.40 strbnd 48 50 48 14.40 14.40 strbnd 48 54 56 14.40 14.40 strbnd 48 54 61 4.30 4.30 strbnd 48 54 68 14.40 14.40 strbnd 48 54 76 14.40 14.40 strbnd 56 54 56 7.20 7.20 strbnd 56 54 59 7.20 7.20 strbnd 56 54 61 4.30 4.30 strbnd 56 54 68 14.40 14.40 strbnd 56 54 76 14.40 14.40 strbnd 59 54 61 4.30 4.30 strbnd 45 55 48 18.70 18.70 strbnd 45 55 55 18.70 18.70 strbnd 45 55 57 18.70 18.70 strbnd 47 55 55 18.70 18.70 strbnd 48 55 48 18.70 18.70 strbnd 48 55 57 18.70 18.70 strbnd 43 56 54 18.70 18.70 strbnd 43 56 58 18.70 18.70 strbnd 43 56 63 18.70 18.70 strbnd 48 56 54 18.70 18.70 strbnd 48 56 58 18.70 18.70 strbnd 48 56 63 18.70 18.70 strbnd 50 56 54 18.70 18.70 strbnd 50 56 58 18.70 18.70 strbnd 54 56 54 18.70 18.70 strbnd 54 56 58 18.70 18.70 strbnd 54 56 63 18.70 18.70 strbnd 58 56 63 18.70 18.70 strbnd 63 56 63 18.70 18.70 strbnd 47 59 50 18.70 18.70 strbnd 47 59 54 18.70 18.70 strbnd 47 59 63 18.70 18.70 strbnd 50 59 54 18.70 18.70 strbnd 43 60 44 14.40 14.40 strbnd 43 60 68 14.40 14.40 strbnd 43 60 76 14.40 14.40 strbnd 44 60 68 14.40 14.40 strbnd 44 60 76 14.40 14.40 strbnd 48 62 64 11.50 11.50 strbnd 64 62 64 11.50 11.50 strbnd 48 63 56 7.20 7.20 strbnd 48 63 61 4.30 4.30 strbnd 48 63 68 14.40 14.40 strbnd 48 63 76 14.40 14.40 strbnd 56 63 56 18.70 18.70 strbnd 56 63 61 4.30 4.30 strbnd 56 63 68 14.40 14.40 strbnd 56 63 76 14.40 14.40 strbnd 65 66 67 11.50 11.50 strbnd 65 66 68 18.70 18.70 strbnd 65 66 72 18.70 18.70 strbnd 67 66 68 11.50 11.50 strbnd 67 66 72 11.50 11.50 strbnd 68 66 69 18.70 18.70 strbnd 68 66 72 18.70 18.70 strbnd 46 68 65 18.70 18.70 strbnd 46 68 67 11.50 11.50 strbnd 46 68 68 18.70 18.70 strbnd 54 68 65 18.70 18.70 strbnd 54 68 67 11.50 11.50 strbnd 54 68 68 18.70 18.70 strbnd 60 68 65 18.70 18.70 strbnd 60 68 67 11.50 11.50 strbnd 60 68 68 18.70 18.70 strbnd 63 68 65 18.70 18.70 strbnd 63 68 67 11.50 11.50 strbnd 63 68 68 18.70 18.70 strbnd 65 68 67 11.50 11.50 strbnd 65 68 68 18.70 18.70 strbnd 66 68 67 11.50 11.50 strbnd 66 68 68 18.70 18.70 strbnd 66 68 71 18.70 18.70 strbnd 66 68 87 18.70 18.70 strbnd 67 68 68 11.50 11.50 strbnd 67 68 69 11.50 11.50 strbnd 67 68 71 11.50 11.50 strbnd 67 68 87 11.50 11.50 strbnd 68 68 68 18.70 18.70 strbnd 68 68 69 18.70 18.70 strbnd 68 68 71 18.70 18.70 strbnd 68 68 87 18.70 18.70 strbnd 66 72 73 11.50 11.50 strbnd 66 72 74 18.70 18.70 strbnd 66 72 86 18.70 18.70 strbnd 73 72 74 11.50 11.50 strbnd 73 72 86 11.50 11.50 strbnd 72 74 84 14.40 14.40 strbnd 76 75 77 18.70 18.70 strbnd 76 75 78 11.50 11.50 strbnd 76 75 79 18.70 18.70 strbnd 77 75 78 11.50 11.50 strbnd 77 75 79 18.70 18.70 strbnd 78 75 79 11.50 11.50 strbnd 46 76 76 18.70 18.70 strbnd 46 76 77 18.70 18.70 strbnd 46 76 78 11.50 11.50 strbnd 54 76 76 18.70 18.70 strbnd 54 76 77 18.70 18.70 strbnd 54 76 78 11.50 11.50 strbnd 60 76 76 18.70 18.70 strbnd 60 76 77 18.70 18.70 strbnd 60 76 78 11.50 11.50 strbnd 63 76 76 18.70 18.70 strbnd 63 76 77 18.70 18.70 strbnd 63 76 78 11.50 11.50 strbnd 75 76 76 18.70 18.70 strbnd 75 76 78 11.50 11.50 strbnd 75 76 80 18.70 18.70 strbnd 75 76 88 18.70 18.70 strbnd 76 76 76 18.70 18.70 strbnd 76 76 77 18.70 18.70 strbnd 76 76 78 11.50 11.50 strbnd 76 76 80 18.70 18.70 strbnd 76 76 88 18.70 18.70 strbnd 77 76 78 11.50 11.50 strbnd 78 76 80 11.50 11.50 strbnd 78 76 88 11.50 11.50 strbnd 75 79 82 11.50 11.50 strbnd 75 79 83 18.70 18.70 strbnd 75 79 89 18.70 18.70 strbnd 82 79 83 11.50 11.50 strbnd 82 79 89 11.50 11.50 strbnd 79 83 84 14.40 14.40 ############################### ## ## ## Urey-Bradley Parameters ## ## ## ############################### ureybrad 91 90 91 -7.60 1.5537 #################################### ## ## ## Out-of-Plane Bend Parameters ## ## ## #################################### opbend 2 1 0 0 41.70 opbend 3 1 0 0 70.50 opbend 4 1 0 0 12.90 opbend 7 1 0 0 41.70 opbend 8 1 0 0 0.70 opbend 39 1 0 0 3.60 opbend 40 1 0 0 41.70 opbend 1 3 0 0 107.90 opbend 2 3 0 0 49.60 opbend 5 3 0 0 54.00 opbend 7 3 0 0 49.60 opbend 8 3 0 0 20.90 opbend 15 3 0 0 49.60 opbend 40 3 0 0 49.60 opbend 3 15 0 0 14.40 opbend 7 15 0 0 14.40 opbend 16 15 0 0 14.40 opbend 40 15 0 0 14.40 opbend 8 17 0 0 14.40 opbend 17 17 0 0 14.40 opbend 18 17 0 0 15.10 opbend 19 17 0 0 14.40 opbend 21 17 0 0 14.40 opbend 8 22 0 0 14.40 opbend 22 22 0 0 14.40 opbend 23 22 0 0 15.10 opbend 24 22 0 0 14.40 opbend 22 24 0 0 34.50 opbend 25 24 0 0 12.90 opbend 26 24 0 0 15.10 opbend 28 24 0 0 15.10 opbend 8 26 0 0 14.40 opbend 24 26 0 0 14.40 opbend 26 26 0 0 14.40 opbend 27 26 0 0 14.40 opbend 29 26 0 0 14.40 opbend 24 28 0 0 14.40 opbend 27 28 0 0 14.40 opbend 29 28 0 0 14.40 opbend 2 30 0 0 121.60 opbend 7 30 0 0 121.60 opbend 8 30 0 0 121.60 opbend 31 30 0 0 118.70 opbend 2 32 0 0 121.60 opbend 7 32 0 0 121.60 opbend 8 32 0 0 121.60 opbend 33 32 0 0 118.70 opbend 34 32 0 0 133.10 opbend 1 39 0 0 14.40 opbend 43 43 45 49 7.94 opbend 43 43 46 50 5.87 opbend 43 43 49 56 6.92 opbend 43 43 50 60 5.87 opbend 45 43 43 49 7.94 opbend 46 43 43 50 5.87 opbend 49 43 43 45 7.94 opbend 49 43 43 56 6.92 opbend 50 43 43 46 5.87 opbend 50 43 43 60 5.87 opbend 56 43 43 49 6.92 opbend 60 43 43 50 5.87 opbend 46 44 49 51 8.88 opbend 49 44 46 51 8.88 opbend 49 44 51 60 8.88 opbend 51 44 46 49 8.88 opbend 51 44 49 60 8.88 opbend 60 44 49 51 8.88 opbend 43 45 47 50 12.74 opbend 47 45 43 50 12.74 opbend 47 45 50 55 12.54 opbend 50 45 43 47 12.74 opbend 50 45 47 55 12.54 opbend 55 45 47 50 12.54 opbend 43 46 44 68 8.11 opbend 43 46 44 76 8.11 opbend 44 46 43 68 8.11 opbend 44 46 43 76 8.11 opbend 68 46 43 44 8.11 opbend 76 46 43 44 8.11 opbend 48 48 51 54 13.05 opbend 48 48 51 63 13.05 opbend 48 48 52 56 9.28 opbend 48 48 56 62 8.50 opbend 50 48 50 52 5.91 opbend 51 48 48 54 13.05 opbend 51 48 48 63 13.05 opbend 51 48 54 55 10.31 opbend 51 48 55 63 10.31 opbend 52 48 48 56 9.28 opbend 52 48 50 50 10.96 opbend 54 48 48 51 13.05 opbend 54 48 51 55 10.31 opbend 55 48 51 54 10.31 opbend 55 48 51 63 10.31 opbend 56 48 48 52 9.28 opbend 56 48 48 62 8.50 opbend 62 48 48 56 8.50 opbend 63 48 48 51 13.05 opbend 63 48 51 55 10.31 opbend 48 54 56 68 2.17 opbend 48 54 56 76 2.17 opbend 56 54 48 68 2.17 opbend 56 54 48 76 2.17 opbend 56 54 56 61 7.47 opbend 56 54 59 61 7.05 opbend 59 54 56 61 7.05 opbend 61 54 56 56 7.47 opbend 61 54 56 59 7.05 opbend 68 54 48 56 2.17 opbend 76 54 48 56 2.17 opbend 45 55 48 57 10.23 opbend 45 55 48 57 10.23 opbend 48 55 45 57 10.23 opbend 48 55 45 57 10.23 opbend 48 55 48 57 10.34 opbend 57 55 45 48 10.23 opbend 57 55 45 48 10.23 opbend 57 55 48 48 13.17 opbend 43 56 54 58 13.16 opbend 43 56 58 63 13.16 opbend 48 56 54 58 12.64 opbend 48 56 58 63 12.64 opbend 50 56 54 58 12.62 opbend 50 56 58 63 12.62 opbend 54 56 43 58 13.16 opbend 54 56 48 58 12.64 opbend 54 56 50 58 12.62 opbend 54 56 54 58 7.50 opbend 54 56 58 63 7.50 opbend 58 56 43 54 70.16 opbend 58 56 43 63 70.16 opbend 58 56 48 54 70.64 opbend 58 56 48 63 70.64 opbend 58 56 50 54 70.62 opbend 58 56 50 63 70.62 opbend 58 56 54 54 71.00 opbend 58 56 54 63 71.00 opbend 58 56 54 63 71.00 opbend 58 56 63 63 71.00 opbend 63 56 43 58 13.16 opbend 63 56 48 58 12.64 opbend 63 56 50 58 12.62 opbend 63 56 54 58 7.50 opbend 63 56 58 63 7.50 opbend 47 59 50 54 12.45 opbend 47 59 50 63 12.45 opbend 50 59 47 54 12.45 opbend 50 59 47 63 12.45 opbend 54 59 47 50 12.45 opbend 63 59 47 50 12.45 opbend 43 60 44 68 8.11 opbend 43 60 44 76 8.11 opbend 44 60 43 68 8.11 opbend 44 60 43 76 8.11 opbend 68 60 43 44 8.11 opbend 76 60 43 44 8.11 opbend 48 63 56 68 2.17 opbend 48 63 56 76 2.17 opbend 56 63 48 68 2.17 opbend 56 63 48 76 2.17 opbend 56 63 56 61 7.47 opbend 56 63 59 61 7.05 opbend 59 63 56 61 7.05 opbend 61 63 56 56 7.47 opbend 61 63 56 59 7.05 opbend 68 63 48 56 2.17 opbend 76 63 48 56 2.17 ############################ ## ## ## Torsional Parameters ## ## ## ############################ torsion 3 1 2 3 -3.805 0.0 1 1.646 180.0 2 1.239 0.0 3 torsion 3 1 2 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 3 1 2 30 -0.856 0.0 1 0.048 180.0 2 -1.842 0.0 3 torsion 3 1 2 32 -6.037 0.0 1 -0.396 180.0 2 2.176 0.0 3 torsion 4 1 2 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 1 2 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 1 2 30 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 4 1 2 32 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 2 1 3 2 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3 torsion 2 1 3 5 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3 torsion 2 1 3 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3 torsion 2 1 3 40 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3 torsion 4 1 3 2 0.000 0.0 1 1.000 180.0 2 0.800 0.0 3 torsion 4 1 3 5 0.000 0.0 1 1.000 180.0 2 -0.550 0.0 3 torsion 4 1 3 7 0.000 0.0 1 1.000 180.0 2 0.800 0.0 3 torsion 4 1 3 8 0.000 0.0 1 1.000 180.0 2 0.800 0.0 3 torsion 4 1 3 40 0.000 0.0 1 1.000 180.0 2 0.800 0.0 3 torsion 7 1 3 2 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3 torsion 7 1 3 5 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3 torsion 7 1 3 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3 torsion 7 1 3 40 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3 torsion 40 1 3 2 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3 torsion 40 1 3 5 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3 torsion 40 1 3 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3 torsion 3 1 7 3 -1.407 0.0 1 -0.068 180.0 2 0.000 0.0 3 torsion 3 1 7 6 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3 torsion 3 1 7 7 2.576 0.0 1 1.011 180.0 2 0.825 0.0 3 torsion 3 1 7 8 2.576 0.0 1 1.011 180.0 2 0.825 0.0 3 torsion 3 1 7 30 -0.856 0.0 1 0.048 180.0 2 -1.842 0.0 3 torsion 3 1 7 32 -2.296 0.0 1 -0.249 180.0 2 -0.097 0.0 3 torsion 4 1 7 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 1 7 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 1 7 7 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 1 7 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 1 7 30 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 4 1 7 32 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 1 8 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 4 1 8 9 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 39 1 8 8 -0.150 0.0 1 0.550 180.0 2 -0.450 0.0 3 torsion 39 1 8 9 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3 torsion 4 1 39 1 0.000 0.0 1 4.000 180.0 2 0.000 0.0 3 torsion 8 1 39 1 0.000 0.0 1 4.500 180.0 2 0.000 0.0 3 torsion 3 1 40 6 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3 torsion 4 1 40 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 2 3 1 -2.411 0.0 1 -0.587 180.0 2 0.493 0.0 3 torsion 1 2 3 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 2 3 15 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 6 2 3 1 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3 torsion 6 2 3 5 0.000 0.0 1 0.000 180.0 2 0.235 0.0 3 torsion 6 2 3 15 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3 torsion 41 2 3 1 -0.397 0.0 1 2.196 180.0 2 -0.371 0.0 3 torsion 41 2 3 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 41 2 3 15 -0.397 0.0 1 2.196 180.0 2 -0.371 0.0 3 torsion 1 2 30 31 -0.059 0.0 1 3.400 180.0 2 -0.045 0.0 3 torsion 6 2 30 31 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3 torsion 1 2 32 33 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 2 32 34 -0.523 0.0 1 3.984 180.0 2 0.545 0.0 3 torsion 6 2 32 33 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 6 2 32 34 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 3 2 41 42 1.239 0.0 1 -0.405 180.0 2 0.035 0.0 3 torsion 6 2 41 42 0.000 0.0 1 -0.081 180.0 2 0.370 0.0 3 torsion 1 3 7 1 -0.495 0.0 1 3.000 180.0 2 -0.792 0.0 3 torsion 1 3 7 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 3 7 7 0.929 0.0 1 0.328 180.0 2 0.000 0.0 3 torsion 1 3 7 8 0.929 0.0 1 0.328 180.0 2 0.000 0.0 3 torsion 1 3 7 15 0.476 0.0 1 1.100 180.0 2 -0.160 0.0 3 torsion 1 3 7 16 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 3 7 41 -0.397 0.0 1 2.196 180.0 2 -0.371 0.0 3 torsion 5 3 7 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 3 7 6 0.000 0.0 1 0.000 180.0 2 0.235 0.0 3 torsion 5 3 7 7 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 3 7 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 3 7 15 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 3 7 16 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 3 7 41 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 15 3 7 1 -1.804 0.0 1 3.612 180.0 2 -0.196 0.0 3 torsion 15 3 7 6 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3 torsion 15 3 7 7 0.355 0.0 1 1.478 180.0 2 -0.896 0.0 3 torsion 15 3 7 8 0.355 0.0 1 1.478 180.0 2 -0.896 0.0 3 torsion 15 3 7 15 -2.118 0.0 1 1.173 180.0 2 0.000 0.0 3 torsion 15 3 7 16 2.225 0.0 1 -1.252 180.0 2 -1.067 0.0 3 torsion 15 3 7 41 -0.397 0.0 1 2.196 180.0 2 -0.371 0.0 3 torsion 1 3 8 7 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 3 8 8 1.780 0.0 1 1.100 180.0 2 -1.270 0.0 3 torsion 1 3 8 9 0.000 0.0 1 0.000 180.0 2 0.230 0.0 3 torsion 5 3 8 7 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 3 8 8 0.454 0.0 1 0.080 180.0 2 -0.310 0.0 3 torsion 5 3 8 9 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3 torsion 2 3 15 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3 torsion 2 3 15 16 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3 torsion 5 3 15 7 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3 torsion 5 3 15 16 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3 torsion 7 3 15 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3 torsion 7 3 15 16 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3 torsion 40 3 15 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3 torsion 40 3 15 16 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3 torsion 1 3 40 6 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3 torsion 5 3 40 6 0.000 0.0 1 0.000 180.0 2 0.235 0.0 3 torsion 15 3 40 6 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3 torsion 1 7 7 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 7 7 8 0.800 0.0 1 1.000 180.0 2 0.500 0.0 3 torsion 1 7 7 10 -1.500 0.0 1 0.720 180.0 2 1.260 0.0 3 torsion 3 7 7 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 3 7 7 8 0.650 0.0 1 1.025 180.0 2 0.120 0.0 3 torsion 3 7 7 10 -3.490 0.0 1 2.340 180.0 2 0.000 0.0 3 torsion 6 7 7 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 6 7 7 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 6 7 7 10 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 6 7 7 30 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 6 7 7 41 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 8 7 7 30 0.650 0.0 1 1.025 180.0 2 0.120 0.0 3 torsion 8 7 7 41 0.800 0.0 1 1.000 180.0 2 0.500 0.0 3 torsion 10 7 7 29 -3.490 0.0 1 2.340 180.0 2 0.000 0.0 3 torsion 10 7 7 30 -3.490 0.0 1 2.340 180.0 2 0.000 0.0 3 torsion 10 7 7 41 -1.500 0.0 1 0.720 180.0 2 1.260 0.0 3 torsion 1 7 8 3 -0.933 0.0 1 -0.929 180.0 2 0.153 0.0 3 torsion 1 7 8 7 0.902 0.0 1 0.520 180.0 2 1.000 0.0 3 torsion 1 7 8 8 -2.280 0.0 1 0.970 180.0 2 3.700 0.0 3 torsion 1 7 8 9 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 1 7 8 10 0.630 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 7 8 12 -0.160 0.0 1 1.080 180.0 2 -1.520 0.0 3 torsion 1 7 8 14 -6.170 0.0 1 1.440 180.0 2 0.760 0.0 3 torsion 1 7 8 17 -1.470 0.0 1 1.530 180.0 2 0.260 0.0 3 torsion 1 7 8 22 -1.000 0.0 1 0.100 180.0 2 1.150 0.0 3 torsion 1 7 8 26 0.730 0.0 1 1.780 180.0 2 0.000 0.0 3 torsion 1 7 8 30 -2.900 0.0 1 1.800 180.0 2 0.000 0.0 3 torsion 1 7 8 32 -4.150 0.0 1 2.060 180.0 2 0.000 0.0 3 torsion 1 7 8 36 -0.500 0.0 1 0.800 180.0 2 -1.110 0.0 3 torsion 3 7 8 3 -0.911 0.0 1 3.500 180.0 2 -0.198 0.0 3 torsion 3 7 8 7 0.740 0.0 1 0.270 180.0 2 -1.316 0.0 3 torsion 3 7 8 8 0.160 0.0 1 1.655 180.0 2 -2.520 0.0 3 torsion 3 7 8 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 3 7 8 10 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 3 7 8 12 -1.010 0.0 1 1.230 180.0 2 1.000 0.0 3 torsion 3 7 8 14 -5.680 0.0 1 3.000 180.0 2 1.000 0.0 3 torsion 3 7 8 17 1.020 0.0 1 1.150 180.0 2 -0.300 0.0 3 torsion 3 7 8 22 0.700 0.0 1 1.800 180.0 2 0.000 0.0 3 torsion 3 7 8 26 -0.660 0.0 1 0.200 180.0 2 0.000 0.0 3 torsion 3 7 8 30 -6.950 0.0 1 -1.150 180.0 2 0.000 0.0 3 torsion 3 7 8 32 1.000 0.0 1 -0.130 180.0 2 0.000 0.0 3 torsion 3 7 8 36 -1.810 0.0 1 0.150 180.0 2 1.000 0.0 3 torsion 6 7 8 3 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 6 7 8 7 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 6 7 8 8 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 6 7 8 9 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 6 7 8 10 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 6 7 8 12 0.000 0.0 1 0.000 180.0 2 0.475 0.0 3 torsion 6 7 8 14 0.000 0.0 1 0.000 180.0 2 0.475 0.0 3 torsion 6 7 8 17 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 6 7 8 22 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 6 7 8 26 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 6 7 8 30 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 6 7 8 32 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 6 7 8 36 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 7 7 8 8 -0.640 0.0 1 0.360 180.0 2 -0.089 0.0 3 torsion 7 7 8 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 8 7 8 7 -0.083 0.0 1 -0.045 180.0 2 -0.120 0.0 3 torsion 8 7 8 8 -0.640 0.0 1 0.360 180.0 2 -0.089 0.0 3 torsion 8 7 8 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 10 7 8 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 30 7 8 3 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 30 7 8 7 0.740 0.0 1 0.270 180.0 2 -1.316 0.0 3 torsion 30 7 8 8 1.190 0.0 1 0.520 180.0 2 0.520 0.0 3 torsion 30 7 8 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 30 7 8 10 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 30 7 8 12 -1.010 0.0 1 1.230 180.0 2 1.000 0.0 3 torsion 30 7 8 14 -5.680 0.0 1 3.000 180.0 2 1.000 0.0 3 torsion 30 7 8 17 1.020 0.0 1 1.150 180.0 2 -0.300 0.0 3 torsion 30 7 8 22 0.700 0.0 1 1.800 180.0 2 0.000 0.0 3 torsion 30 7 8 26 -0.660 0.0 1 0.200 180.0 2 0.000 0.0 3 torsion 30 7 8 30 -2.450 0.0 1 1.688 180.0 2 0.000 0.0 3 torsion 30 7 8 32 1.000 0.0 1 -0.130 180.0 2 0.000 0.0 3 torsion 30 7 8 36 -1.810 0.0 1 0.150 180.0 2 1.000 0.0 3 torsion 32 7 8 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 41 7 8 3 -3.000 0.0 1 0.500 180.0 2 0.100 0.0 3 torsion 41 7 8 7 0.902 0.0 1 0.520 180.0 2 1.000 0.0 3 torsion 41 7 8 8 -0.513 0.0 1 0.568 180.0 2 -0.750 0.0 3 torsion 41 7 8 9 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 41 7 8 10 0.630 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 41 7 8 12 -0.160 0.0 1 1.080 180.0 2 -1.520 0.0 3 torsion 41 7 8 14 -6.170 0.0 1 1.440 180.0 2 0.760 0.0 3 torsion 41 7 8 17 -1.470 0.0 1 1.530 180.0 2 0.260 0.0 3 torsion 41 7 8 22 -1.000 0.0 1 0.100 180.0 2 1.150 0.0 3 torsion 41 7 8 26 0.730 0.0 1 1.780 180.0 2 0.000 0.0 3 torsion 41 7 8 30 -4.150 0.0 1 2.060 180.0 2 0.000 0.0 3 torsion 41 7 8 32 -3.400 0.0 1 0.900 180.0 2 0.000 0.0 3 torsion 41 7 8 36 -0.500 0.0 1 0.800 180.0 2 -1.110 0.0 3 torsion 6 7 10 11 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 torsion 7 7 10 11 -0.266 0.0 1 -0.910 180.0 2 0.322 0.0 3 torsion 8 7 10 11 -0.266 0.0 1 -0.910 180.0 2 0.322 0.0 3 torsion 3 7 15 3 0.000 0.0 1 0.000 180.0 2 0.030 0.0 3 torsion 3 7 15 16 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 6 7 15 3 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3 torsion 6 7 15 16 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3 torsion 16 7 15 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 16 7 15 16 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 30 7 15 3 0.000 0.0 1 0.000 180.0 2 0.030 0.0 3 torsion 30 7 15 16 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 3 7 16 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 3 7 16 16 1.660 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 6 7 16 9 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 6 7 16 16 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 15 7 16 9 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 15 7 16 16 0.201 0.0 1 0.687 180.0 2 0.000 0.0 3 torsion 30 7 16 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 30 7 16 16 1.660 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 41 7 16 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 41 7 16 16 1.660 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 7 30 31 -0.059 0.0 1 1.900 180.0 2 -0.045 0.0 3 torsion 6 7 30 31 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3 torsion 7 7 30 31 0.000 0.0 1 -0.489 180.0 2 0.000 0.0 3 torsion 8 7 30 31 0.000 0.0 1 -0.489 180.0 2 0.000 0.0 3 torsion 15 7 30 31 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 16 7 30 31 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 7 32 33 0.000 0.0 1 -0.136 180.0 2 0.000 0.0 3 torsion 1 7 32 34 0.000 0.0 1 1.645 180.0 2 0.000 0.0 3 torsion 6 7 32 33 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 6 7 32 34 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 8 7 32 33 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 8 7 32 34 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 3 7 41 16 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 3 7 41 42 1.239 0.0 1 -0.405 180.0 2 0.035 0.0 3 torsion 6 7 41 16 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3 torsion 6 7 41 42 0.000 0.0 1 -0.081 180.0 2 0.370 0.0 3 torsion 7 7 41 42 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 8 7 41 42 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 16 7 41 16 2.216 0.0 1 0.215 180.0 2 0.810 0.0 3 torsion 16 7 41 42 -0.939 0.0 1 -0.159 180.0 2 0.246 0.0 3 torsion 1 8 8 8 0.000 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 1 8 8 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 3 8 8 7 0.750 0.0 1 -1.240 180.0 2 -0.190 0.0 3 torsion 3 8 8 9 0.000 0.0 1 0.000 180.0 2 0.380 0.0 3 torsion 7 8 8 8 -1.100 0.0 1 -1.150 180.0 2 0.000 0.0 3 torsion 7 8 8 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 7 8 8 12 -0.500 0.0 1 -0.310 180.0 2 -1.290 0.0 3 torsion 7 8 8 30 -2.500 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 7 8 8 32 1.000 0.0 1 1.000 180.0 2 0.500 0.0 3 torsion 8 8 8 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 9 8 8 9 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 9 8 8 12 0.000 0.0 1 0.000 180.0 2 0.475 0.0 3 torsion 9 8 8 30 0.000 0.0 1 0.000 180.0 2 1.300 0.0 3 torsion 9 8 8 32 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 9 8 8 36 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 9 8 8 37 0.000 0.0 1 0.000 180.0 2 0.374 0.0 3 torsion 36 8 8 37 -0.800 0.0 1 1.064 180.0 2 0.000 0.0 3 torsion 7 8 10 11 3.000 0.0 1 -1.000 180.0 2 0.000 0.0 3 torsion 9 8 10 11 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 torsion 7 8 12 12 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 7 8 12 13 0.042 0.0 1 -0.091 180.0 2 0.068 0.0 3 torsion 8 8 12 8 -1.250 0.0 1 0.170 180.0 2 0.509 0.0 3 torsion 9 8 12 8 0.000 0.0 1 0.000 180.0 2 0.660 0.0 3 torsion 9 8 12 12 0.300 0.0 1 0.000 180.0 2 0.600 0.0 3 torsion 9 8 12 13 0.000 0.0 1 0.000 180.0 2 0.343 0.0 3 torsion 7 8 17 17 0.000 0.0 1 -0.574 180.0 2 0.000 0.0 3 torsion 9 8 17 17 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 7 8 22 22 0.000 0.0 1 -0.450 180.0 2 0.000 0.0 3 torsion 9 8 22 22 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 7 8 26 24 -2.000 0.0 1 0.000 180.0 2 1.000 0.0 3 torsion 7 8 26 26 0.350 0.0 1 0.280 180.0 2 0.000 0.0 3 torsion 7 8 26 29 -1.520 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 9 8 26 24 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 9 8 26 26 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 9 8 26 29 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 7 8 30 31 0.000 0.0 1 1.700 180.0 2 0.000 0.0 3 torsion 8 8 30 31 0.000 0.0 1 1.460 180.0 2 0.000 0.0 3 torsion 9 8 30 31 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3 torsion 7 8 32 33 -0.092 0.0 1 1.124 180.0 2 0.435 0.0 3 torsion 7 8 32 34 0.677 0.0 1 1.020 180.0 2 0.163 0.0 3 torsion 8 8 32 33 0.000 0.0 1 0.800 180.0 2 0.000 0.0 3 torsion 8 8 32 34 0.000 0.0 1 0.800 180.0 2 0.000 0.0 3 torsion 9 8 32 33 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3 torsion 9 8 32 34 0.250 0.0 1 0.850 180.0 2 0.000 0.0 3 torsion 7 8 36 8 1.000 0.0 1 0.070 180.0 2 -1.220 0.0 3 torsion 7 8 36 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 8 8 36 8 0.000 0.0 1 0.000 180.0 2 -1.000 0.0 3 torsion 8 8 36 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 9 8 36 8 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 9 8 36 9 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 37 8 36 8 -0.800 0.0 1 1.064 180.0 2 0.000 0.0 3 torsion 37 8 36 9 0.000 0.0 1 0.000 180.0 2 0.374 0.0 3 torsion 8 8 37 38 0.000 0.0 1 0.000 180.0 2 -0.110 0.0 3 torsion 9 8 37 38 0.000 0.0 1 -0.081 180.0 2 0.370 0.0 3 torsion 36 8 37 38 0.000 0.0 1 0.000 180.0 2 -0.110 0.0 3 torsion 8 12 12 8 -0.940 0.0 1 -6.900 180.0 2 0.300 0.0 3 torsion 3 15 16 6 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3 torsion 3 15 16 16 -2.216 0.0 1 0.215 180.0 2 -0.810 0.0 3 torsion 7 15 16 6 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3 torsion 7 15 16 16 -2.216 0.0 1 0.215 180.0 2 -0.810 0.0 3 torsion 6 16 16 9 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 6 16 16 16 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 7 16 16 9 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 7 16 16 16 -2.000 0.0 1 -0.500 180.0 2 0.000 0.0 3 torsion 9 16 16 9 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3 torsion 9 16 16 15 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 9 16 16 16 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3 torsion 9 16 16 41 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 15 16 16 16 -2.201 0.0 1 0.687 180.0 2 0.000 0.0 3 torsion 16 16 16 41 -0.201 0.0 1 0.687 180.0 2 0.000 0.0 3 torsion 6 16 41 7 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3 torsion 6 16 41 42 0.000 0.0 1 -0.014 180.0 2 0.295 0.0 3 torsion 16 16 41 7 2.216 0.0 1 0.215 180.0 2 0.810 0.0 3 torsion 16 16 41 42 -0.939 0.0 1 -0.159 180.0 2 0.246 0.0 3 torsion 8 17 17 17 -0.610 0.0 1 4.212 180.0 2 0.000 0.0 3 torsion 8 17 17 18 0.000 0.0 1 4.104 180.0 2 0.000 0.0 3 torsion 17 17 17 17 -0.670 0.0 1 4.004 180.0 2 0.000 0.0 3 torsion 17 17 17 18 0.550 0.0 1 4.534 180.0 2 -0.550 0.0 3 torsion 17 17 17 19 0.000 0.0 1 4.470 180.0 2 0.000 0.0 3 torsion 17 17 17 21 0.000 0.0 1 4.470 180.0 2 0.000 0.0 3 torsion 18 17 17 18 0.000 0.0 1 4.072 180.0 2 0.000 0.0 3 torsion 18 17 17 19 0.000 0.0 1 4.470 180.0 2 0.000 0.0 3 torsion 18 17 17 21 0.000 0.0 1 4.470 180.0 2 0.000 0.0 3 torsion 17 17 19 20 0.000 0.0 1 2.300 180.0 2 0.000 0.0 3 torsion 8 22 22 22 -0.610 0.0 1 4.212 180.0 2 0.000 0.0 3 torsion 8 22 22 23 0.000 0.0 1 3.104 180.0 2 0.000 0.0 3 torsion 8 22 22 24 0.000 0.0 1 4.470 180.0 2 0.000 0.0 3 torsion 22 22 22 22 -0.670 0.0 1 4.304 180.0 2 0.000 0.0 3 torsion 22 22 22 23 0.250 0.0 1 4.534 180.0 2 -0.550 0.0 3 torsion 22 22 22 24 0.000 0.0 1 4.470 180.0 2 0.000 0.0 3 torsion 23 22 22 23 0.000 0.0 1 3.072 180.0 2 0.000 0.0 3 torsion 23 22 22 24 -3.150 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 22 22 24 22 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 22 22 24 25 -3.150 0.0 1 5.000 180.0 2 0.000 0.0 3 torsion 23 22 24 22 -6.650 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 23 22 24 25 -0.530 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 25 24 26 8 0.000 0.0 1 4.104 180.0 2 0.000 0.0 3 torsion 25 24 26 26 -3.150 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 25 24 26 27 -0.530 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 28 24 26 8 0.000 0.0 1 4.212 180.0 2 0.000 0.0 3 torsion 28 24 26 26 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 28 24 26 27 0.000 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 25 24 28 24 -2.744 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 25 24 28 27 -0.530 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 25 24 28 29 -2.744 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 26 24 28 24 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 26 24 28 27 0.000 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 26 24 28 29 0.000 0.0 1 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0.0 3 torsion 45 43 43 50 0.000 0.0 1 3.584 180.0 2 0.000 0.0 3 torsion 46 43 43 49 0.000 0.0 1 3.810 180.0 2 0.000 0.0 3 torsion 46 43 43 56 0.000 0.0 1 3.595 180.0 2 0.000 0.0 3 torsion 49 43 43 50 0.000 0.0 1 2.777 180.0 2 0.000 0.0 3 torsion 49 43 43 60 0.000 0.0 1 12.635 180.0 2 0.000 0.0 3 torsion 50 43 43 56 0.000 0.0 1 3.540 180.0 2 0.000 0.0 3 torsion 56 43 43 60 0.000 0.0 1 3.595 180.0 2 0.000 0.0 3 torsion 43 43 45 47 0.000 0.0 1 9.885 180.0 2 0.000 0.0 3 torsion 43 43 45 50 0.000 0.0 1 4.256 180.0 2 0.000 0.0 3 torsion 49 43 45 47 0.000 0.0 1 3.777 180.0 2 0.000 0.0 3 torsion 49 43 45 50 0.000 0.0 1 3.776 180.0 2 0.000 0.0 3 torsion 43 43 46 44 0.000 0.0 1 14.189 180.0 2 0.000 0.0 3 torsion 43 43 46 68 0.000 0.0 1 3.551 180.0 2 0.000 0.0 3 torsion 43 43 46 76 0.000 0.0 1 3.551 180.0 2 0.000 0.0 3 torsion 50 43 46 44 0.000 0.0 1 3.031 180.0 2 0.000 0.0 3 torsion 50 43 46 68 0.000 0.0 1 2.502 180.0 2 0.000 0.0 3 torsion 50 43 46 76 0.000 0.0 1 2.502 180.0 2 0.000 0.0 3 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53 0.000 0.0 1 1.885 180.0 2 0.000 0.0 3 torsion 50 45 47 53 0.000 0.0 1 0.622 180.0 2 0.000 0.0 3 torsion 55 45 47 53 0.000 0.0 1 2.075 180.0 2 0.000 0.0 3 torsion 43 45 50 48 0.000 0.0 1 9.537 180.0 2 0.000 0.0 3 torsion 47 45 50 48 0.000 0.0 1 11.976 180.0 2 0.000 0.0 3 torsion 47 45 50 56 0.000 0.0 1 17.562 180.0 2 0.000 0.0 3 torsion 55 45 50 56 0.000 0.0 1 3.856 180.0 2 0.000 0.0 3 torsion 47 45 55 48 0.000 0.0 1 4.702 180.0 2 0.000 0.0 3 torsion 47 45 55 57 0.000 0.0 1 4.163 180.0 2 0.000 0.0 3 torsion 50 45 55 48 0.000 0.0 1 8.735 180.0 2 0.000 0.0 3 torsion 50 45 55 57 0.000 0.0 1 4.043 180.0 2 0.000 0.0 3 torsion 43 46 68 65 0.871 0.0 1 -0.939 180.0 2 2.324 0.0 3 torsion 43 46 68 67 -0.200 0.0 1 -0.272 180.0 2 0.741 0.0 3 torsion 43 46 68 68 -0.661 0.0 1 0.186 180.0 2 -1.167 0.0 3 torsion 44 46 68 65 -1.147 0.0 1 -1.082 180.0 2 -0.750 0.0 3 torsion 44 46 68 67 0.108 0.0 1 -0.262 180.0 2 -0.427 0.0 3 torsion 44 46 68 68 0.233 0.0 1 0.289 180.0 2 2.754 0.0 3 torsion 43 46 76 76 -0.221 0.0 1 1.258 180.0 2 0.971 0.0 3 torsion 43 46 76 77 0.648 0.0 1 -0.088 180.0 2 -0.233 0.0 3 torsion 43 46 76 78 1.075 0.0 1 -0.251 180.0 2 0.302 0.0 3 torsion 44 46 76 76 -1.675 0.0 1 -0.401 180.0 2 1.310 0.0 3 torsion 44 46 76 77 -0.771 0.0 1 -0.276 180.0 2 1.758 0.0 3 torsion 44 46 76 78 -0.237 0.0 1 1.294 180.0 2 -0.128 0.0 3 torsion 53 47 59 50 0.000 0.0 1 1.303 180.0 2 0.000 0.0 3 torsion 53 47 59 54 0.000 0.0 1 1.071 180.0 2 0.000 0.0 3 torsion 51 48 48 52 0.000 0.0 1 3.699 180.0 2 0.000 0.0 3 torsion 51 48 48 56 0.000 0.0 1 3.682 180.0 2 0.000 0.0 3 torsion 51 48 48 62 0.000 0.0 1 4.026 180.0 2 0.000 0.0 3 torsion 52 48 48 63 0.000 0.0 1 3.941 180.0 2 0.000 0.0 3 torsion 56 48 48 63 0.000 0.0 1 3.925 180.0 2 0.000 0.0 3 torsion 62 48 48 63 0.000 0.0 1 10.272 180.0 2 0.000 0.0 3 torsion 50 48 50 43 0.000 0.0 1 7.259 180.0 2 0.000 0.0 3 torsion 50 48 50 45 0.000 0.0 1 7.710 180.0 2 0.000 0.0 3 torsion 52 48 50 43 0.000 0.0 1 14.604 180.0 2 0.000 0.0 3 torsion 52 48 50 45 0.000 0.0 1 13.794 180.0 2 0.000 0.0 3 torsion 48 48 54 68 0.000 0.0 1 3.925 180.0 2 0.000 0.0 3 torsion 48 48 54 76 0.000 0.0 1 3.925 180.0 2 0.000 0.0 3 torsion 51 48 54 56 0.000 0.0 1 5.896 180.0 2 0.000 0.0 3 torsion 51 48 54 68 0.000 0.0 1 4.904 180.0 2 0.000 0.0 3 torsion 51 48 54 76 0.000 0.0 1 4.904 180.0 2 0.000 0.0 3 torsion 55 48 54 56 0.000 0.0 1 3.971 180.0 2 0.000 0.0 3 torsion 55 48 54 68 0.000 0.0 1 6.856 180.0 2 0.000 0.0 3 torsion 55 48 54 76 0.000 0.0 1 6.856 180.0 2 0.000 0.0 3 torsion 51 48 55 45 0.000 0.0 1 4.730 180.0 2 0.000 0.0 3 torsion 51 48 55 57 0.000 0.0 1 3.311 180.0 2 0.000 0.0 3 torsion 54 48 55 45 0.000 0.0 1 8.884 180.0 2 0.000 0.0 3 torsion 54 48 55 57 0.000 0.0 1 5.035 180.0 2 0.000 0.0 3 torsion 63 48 55 57 0.000 0.0 1 5.035 180.0 2 0.000 0.0 3 torsion 48 48 56 54 0.000 0.0 1 3.890 180.0 2 0.000 0.0 3 torsion 48 48 56 58 0.000 0.0 1 3.872 180.0 2 0.000 0.0 3 torsion 48 48 56 63 0.000 0.0 1 3.890 180.0 2 0.000 0.0 3 torsion 52 48 56 54 0.000 0.0 1 9.149 180.0 2 0.000 0.0 3 torsion 52 48 56 58 0.000 0.0 1 4.789 180.0 2 0.000 0.0 3 torsion 62 48 56 54 0.000 0.0 1 9.439 180.0 2 0.000 0.0 3 torsion 62 48 56 58 0.000 0.0 1 4.645 180.0 2 0.000 0.0 3 torsion 62 48 56 63 0.000 0.0 1 9.439 180.0 2 0.000 0.0 3 torsion 48 48 62 64 0.000 0.0 1 2.400 180.0 2 0.000 0.0 3 torsion 56 48 62 64 0.000 0.0 1 0.283 180.0 2 0.494 0.0 3 torsion 48 48 63 56 0.000 0.0 1 7.148 180.0 2 0.000 0.0 3 torsion 48 48 63 68 0.000 0.0 1 3.925 180.0 2 0.000 0.0 3 torsion 48 48 63 76 0.000 0.0 1 3.925 180.0 2 0.000 0.0 3 torsion 51 48 63 56 0.000 0.0 1 5.896 180.0 2 0.000 0.0 3 torsion 51 48 63 68 0.000 0.0 1 4.904 180.0 2 0.000 0.0 3 torsion 51 48 63 76 0.000 0.0 1 4.904 180.0 2 0.000 0.0 3 torsion 55 48 63 56 0.000 0.0 1 3.971 180.0 2 0.000 0.0 3 torsion 55 48 63 68 0.000 0.0 1 6.856 180.0 2 0.000 0.0 3 torsion 55 48 63 76 0.000 0.0 1 6.856 180.0 2 0.000 0.0 3 torsion 45 50 56 54 0.000 0.0 1 3.798 180.0 2 0.000 0.0 3 torsion 45 50 56 58 0.000 0.0 1 17.613 180.0 2 0.000 0.0 3 torsion 43 50 59 47 0.000 0.0 1 16.908 180.0 2 0.000 0.0 3 torsion 43 50 59 54 0.000 0.0 1 4.852 180.0 2 0.000 0.0 3 torsion 48 54 56 50 0.000 0.0 1 3.774 180.0 2 0.000 0.0 3 torsion 48 54 56 58 0.000 0.0 1 3.231 180.0 2 0.000 0.0 3 torsion 56 54 56 48 0.000 0.0 1 3.659 180.0 2 0.000 0.0 3 torsion 56 54 56 58 0.000 0.0 1 3.572 180.0 2 0.000 0.0 3 torsion 56 54 56 63 0.000 0.0 1 3.511 180.0 2 0.000 0.0 3 torsion 59 54 56 43 0.000 0.0 1 3.649 180.0 2 0.000 0.0 3 torsion 59 54 56 58 0.000 0.0 1 3.730 180.0 2 0.000 0.0 3 torsion 61 54 56 43 0.000 0.0 1 3.812 180.0 2 0.000 0.0 3 torsion 61 54 56 48 0.000 0.0 1 3.666 180.0 2 0.000 0.0 3 torsion 61 54 56 58 0.000 0.0 1 10.490 180.0 2 0.000 0.0 3 torsion 61 54 56 63 0.000 0.0 1 3.869 180.0 2 0.000 0.0 3 torsion 68 54 56 50 0.000 0.0 1 4.295 180.0 2 0.000 0.0 3 torsion 68 54 56 54 0.000 0.0 1 3.986 180.0 2 0.000 0.0 3 torsion 68 54 56 58 0.000 0.0 1 10.374 180.0 2 0.000 0.0 3 torsion 68 54 56 63 0.000 0.0 1 3.986 180.0 2 0.000 0.0 3 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3 torsion 56 63 68 67 -0.988 0.0 1 -0.186 180.0 2 0.346 0.0 3 torsion 56 63 68 68 2.890 0.0 1 0.880 180.0 2 -0.605 0.0 3 torsion 48 63 76 76 0.819 0.0 1 3.809 180.0 2 0.604 0.0 3 torsion 48 63 76 77 -3.184 0.0 1 -2.234 180.0 2 0.000 0.0 3 torsion 48 63 76 78 -0.480 0.0 1 -0.684 180.0 2 -0.282 0.0 3 torsion 56 63 76 76 0.044 0.0 1 0.571 180.0 2 -0.516 0.0 3 torsion 56 63 76 77 4.300 0.0 1 -1.454 180.0 2 -0.052 0.0 3 torsion 56 63 76 78 -0.945 0.0 1 2.121 180.0 2 0.337 0.0 3 torsion 68 65 66 67 -0.161 0.0 1 -0.026 180.0 2 0.277 0.0 3 torsion 68 65 66 68 -0.563 0.0 1 0.770 180.0 2 -0.322 0.0 3 torsion 68 65 66 72 -0.791 0.0 1 -0.829 180.0 2 1.101 0.0 3 torsion 66 65 68 46 0.245 0.0 1 -0.367 180.0 2 0.305 0.0 3 torsion 66 65 68 54 -0.444 0.0 1 -1.457 180.0 2 1.051 0.0 3 torsion 66 65 68 60 0.245 0.0 1 -0.367 180.0 2 0.305 0.0 3 torsion 66 65 68 63 -0.444 0.0 1 -1.457 180.0 2 1.051 0.0 3 torsion 66 65 68 67 -0.135 0.0 1 0.678 180.0 2 0.846 0.0 3 torsion 66 65 68 68 -0.320 0.0 1 -0.209 180.0 2 0.318 0.0 3 torsion 65 66 68 67 -0.182 0.0 1 -0.745 180.0 2 0.727 0.0 3 torsion 65 66 68 68 -0.702 0.0 1 -0.307 180.0 2 2.879 0.0 3 torsion 65 66 68 71 1.164 0.0 1 0.732 180.0 2 -0.836 0.0 3 torsion 65 66 68 87 1.164 0.0 1 0.732 180.0 2 -0.836 0.0 3 torsion 67 66 68 67 0.081 0.0 1 -0.066 180.0 2 0.422 0.0 3 torsion 67 66 68 68 -0.190 0.0 1 -0.101 180.0 2 0.543 0.0 3 torsion 67 66 68 71 0.006 0.0 1 -0.170 180.0 2 -0.168 0.0 3 torsion 67 66 68 87 0.006 0.0 1 -0.170 180.0 2 -0.168 0.0 3 torsion 72 66 68 67 -0.265 0.0 1 0.360 180.0 2 -0.039 0.0 3 torsion 72 66 68 68 -0.483 0.0 1 -1.984 180.0 2 0.091 0.0 3 torsion 72 66 68 71 1.090 0.0 1 3.549 180.0 2 -1.833 0.0 3 torsion 72 66 68 87 1.090 0.0 1 3.549 180.0 2 -1.833 0.0 3 torsion 65 66 72 73 0.000 0.0 1 0.257 180.0 2 0.096 0.0 3 torsion 65 66 72 74 1.333 0.0 1 -1.311 180.0 2 0.000 0.0 3 torsion 65 66 72 86 1.333 0.0 1 -1.311 180.0 2 0.000 0.0 3 torsion 67 66 72 73 0.000 0.0 1 0.000 180.0 2 0.133 0.0 3 torsion 67 66 72 74 0.000 0.0 1 0.287 180.0 2 0.132 0.0 3 torsion 67 66 72 86 0.000 0.0 1 0.287 180.0 2 0.132 0.0 3 torsion 68 66 72 73 0.000 0.0 1 0.000 180.0 2 0.136 0.0 3 torsion 68 66 72 74 -0.401 0.0 1 0.496 180.0 2 2.714 0.0 3 torsion 68 66 72 86 -0.401 0.0 1 0.496 180.0 2 2.714 0.0 3 torsion 46 68 68 67 -0.125 0.0 1 0.021 180.0 2 -0.086 0.0 3 torsion 46 68 68 68 -1.702 0.0 1 0.379 180.0 2 0.262 0.0 3 torsion 46 68 68 69 0.677 0.0 1 0.358 180.0 2 1.781 0.0 3 torsion 54 68 68 67 0.151 0.0 1 -0.318 180.0 2 0.229 0.0 3 torsion 54 68 68 68 1.331 0.0 1 -0.470 180.0 2 -0.535 0.0 3 torsion 54 68 68 69 -1.812 0.0 1 1.755 180.0 2 0.933 0.0 3 torsion 60 68 68 67 -0.125 0.0 1 0.021 180.0 2 -0.086 0.0 3 torsion 60 68 68 68 -1.702 0.0 1 0.379 180.0 2 0.262 0.0 3 torsion 60 68 68 69 0.677 0.0 1 0.358 180.0 2 1.781 0.0 3 torsion 63 68 68 67 0.151 0.0 1 -0.318 180.0 2 0.229 0.0 3 torsion 63 68 68 68 1.331 0.0 1 -0.470 180.0 2 -0.535 0.0 3 torsion 63 68 68 69 -1.812 0.0 1 1.755 180.0 2 0.933 0.0 3 torsion 65 68 68 67 0.005 0.0 1 0.133 180.0 2 -0.244 0.0 3 torsion 65 68 68 68 -0.734 0.0 1 0.779 180.0 2 -1.058 0.0 3 torsion 65 68 68 69 0.016 0.0 1 -0.949 180.0 2 0.636 0.0 3 torsion 66 68 68 67 0.155 0.0 1 0.097 180.0 2 0.148 0.0 3 torsion 66 68 68 68 -0.940 0.0 1 1.490 180.0 2 -1.143 0.0 3 torsion 66 68 68 69 -1.280 0.0 1 0.457 180.0 2 0.975 0.0 3 torsion 67 68 68 67 -0.244 0.0 1 -0.103 180.0 2 0.537 0.0 3 torsion 67 68 68 68 -0.090 0.0 1 -0.366 180.0 2 0.190 0.0 3 torsion 67 68 68 69 0.360 0.0 1 -1.026 180.0 2 0.826 0.0 3 torsion 67 68 68 71 -0.163 0.0 1 0.092 180.0 2 0.174 0.0 3 torsion 67 68 68 87 -0.163 0.0 1 0.092 180.0 2 0.174 0.0 3 torsion 68 68 68 71 0.600 0.0 1 -0.511 180.0 2 -1.857 0.0 3 torsion 68 68 68 87 0.600 0.0 1 -0.511 180.0 2 -1.857 0.0 3 torsion 69 68 68 71 0.044 0.0 1 -1.208 180.0 2 1.530 0.0 3 torsion 69 68 68 87 0.044 0.0 1 -1.208 180.0 2 1.530 0.0 3 torsion 67 68 69 70 0.320 0.0 1 -0.343 180.0 2 0.264 0.0 3 torsion 68 68 69 70 -1.051 0.0 1 2.670 180.0 2 0.052 0.0 3 torsion 66 68 71 84 0.060 0.0 1 1.996 180.0 2 3.820 0.0 3 torsion 67 68 71 84 4.441 0.0 1 -1.148 180.0 2 -2.262 0.0 3 torsion 68 68 71 84 -5.421 0.0 1 0.856 180.0 2 -2.090 0.0 3 torsion 66 68 87 70 0.477 0.0 1 -0.199 180.0 2 0.652 0.0 3 torsion 67 68 87 70 0.950 0.0 1 1.111 180.0 2 0.075 0.0 3 torsion 68 68 87 70 -1.807 0.0 1 -0.383 180.0 2 -0.263 0.0 3 torsion 68 71 84 74 -4.666 0.0 1 6.282 180.0 2 0.996 0.0 3 torsion 68 71 84 85 -6.338 0.0 1 6.788 180.0 2 0.370 0.0 3 torsion 66 72 74 84 0.000 0.0 1 1.905 180.0 2 0.000 0.0 3 torsion 73 72 74 84 0.000 0.0 1 0.000 180.0 2 0.120 0.0 3 torsion 66 72 86 70 -0.863 0.0 1 1.141 180.0 2 -1.090 0.0 3 torsion 73 72 86 70 0.403 0.0 1 -0.303 180.0 2 0.428 0.0 3 torsion 72 74 84 71 -4.666 0.0 1 6.282 180.0 2 0.996 0.0 3 torsion 72 74 84 85 -6.338 0.0 1 6.788 180.0 2 0.370 0.0 3 torsion 77 75 76 76 -0.484 0.0 1 0.023 180.0 2 0.416 0.0 3 torsion 77 75 76 78 -0.562 0.0 1 -0.153 180.0 2 0.720 0.0 3 torsion 77 75 76 80 0.386 0.0 1 -0.247 180.0 2 0.617 0.0 3 torsion 77 75 76 88 0.386 0.0 1 -0.247 180.0 2 0.617 0.0 3 torsion 78 75 76 76 -0.150 0.0 1 0.032 180.0 2 0.114 0.0 3 torsion 78 75 76 78 -0.056 0.0 1 -0.283 180.0 2 0.428 0.0 3 torsion 78 75 76 80 -0.367 0.0 1 -0.153 180.0 2 0.277 0.0 3 torsion 78 75 76 88 -0.367 0.0 1 -0.153 180.0 2 0.277 0.0 3 torsion 79 75 76 76 -0.609 0.0 1 -1.399 180.0 2 -0.326 0.0 3 torsion 79 75 76 78 -0.340 0.0 1 -0.204 180.0 2 0.030 0.0 3 torsion 79 75 76 80 0.354 0.0 1 0.507 180.0 2 -0.226 0.0 3 torsion 79 75 76 88 0.354 0.0 1 0.507 180.0 2 -0.226 0.0 3 torsion 76 75 77 76 0.285 0.0 1 -1.512 180.0 2 -0.212 0.0 3 torsion 78 75 77 76 -1.461 0.0 1 1.145 180.0 2 0.303 0.0 3 torsion 79 75 77 76 0.058 0.0 1 0.000 180.0 2 0.048 0.0 3 torsion 76 75 79 82 0.000 0.0 1 0.000 180.0 2 0.194 0.0 3 torsion 76 75 79 83 -0.434 0.0 1 0.630 180.0 2 2.364 0.0 3 torsion 76 75 79 89 -0.434 0.0 1 0.630 180.0 2 2.364 0.0 3 torsion 77 75 79 82 0.000 0.0 1 0.607 180.0 2 0.028 0.0 3 torsion 77 75 79 83 0.456 0.0 1 -1.166 180.0 2 0.000 0.0 3 torsion 77 75 79 89 0.456 0.0 1 -1.166 180.0 2 0.000 0.0 3 torsion 78 75 79 82 0.000 0.0 1 0.000 180.0 2 0.326 0.0 3 torsion 78 75 79 83 0.000 0.0 1 0.654 180.0 2 0.154 0.0 3 torsion 78 75 79 89 0.000 0.0 1 0.654 180.0 2 0.154 0.0 3 torsion 46 76 76 76 -0.583 0.0 1 -0.616 180.0 2 0.411 0.0 3 torsion 46 76 76 78 0.499 0.0 1 -1.065 180.0 2 -0.019 0.0 3 torsion 54 76 76 76 3.366 0.0 1 -2.257 180.0 2 -1.299 0.0 3 torsion 54 76 76 78 1.119 0.0 1 -0.552 180.0 2 1.140 0.0 3 torsion 60 76 76 76 -0.583 0.0 1 -0.616 180.0 2 0.411 0.0 3 torsion 60 76 76 78 0.499 0.0 1 -1.065 180.0 2 -0.019 0.0 3 torsion 63 76 76 76 3.366 0.0 1 -2.257 180.0 2 -1.299 0.0 3 torsion 63 76 76 78 1.119 0.0 1 -0.552 180.0 2 1.140 0.0 3 torsion 75 76 76 76 -0.545 0.0 1 0.230 180.0 2 0.306 0.0 3 torsion 75 76 76 78 0.036 0.0 1 -1.454 180.0 2 0.014 0.0 3 torsion 76 76 76 77 0.068 0.0 1 -1.039 180.0 2 -0.102 0.0 3 torsion 76 76 76 78 -0.464 0.0 1 0.159 180.0 2 0.896 0.0 3 torsion 76 76 76 80 -0.354 0.0 1 0.007 180.0 2 0.129 0.0 3 torsion 76 76 76 88 -0.354 0.0 1 0.007 180.0 2 0.129 0.0 3 torsion 77 76 76 78 -0.886 0.0 1 0.249 180.0 2 -1.124 0.0 3 torsion 78 76 76 78 -0.758 0.0 1 0.104 180.0 2 0.868 0.0 3 torsion 78 76 76 80 -0.569 0.0 1 0.086 180.0 2 -0.337 0.0 3 torsion 78 76 76 88 -0.569 0.0 1 0.086 180.0 2 -0.337 0.0 3 torsion 46 76 77 75 -0.201 0.0 1 -0.654 180.0 2 -0.791 0.0 3 torsion 54 76 77 75 -0.209 0.0 1 1.352 180.0 2 -2.522 0.0 3 torsion 60 76 77 75 -0.201 0.0 1 -0.654 180.0 2 -0.791 0.0 3 torsion 63 76 77 75 -0.209 0.0 1 1.352 180.0 2 -2.522 0.0 3 torsion 76 76 77 75 0.774 0.0 1 -2.681 180.0 2 0.498 0.0 3 torsion 78 76 77 75 -1.252 0.0 1 1.892 180.0 2 0.059 0.0 3 torsion 75 76 80 84 -1.164 0.0 1 0.505 180.0 2 0.239 0.0 3 torsion 76 76 80 84 -1.502 0.0 1 0.223 180.0 2 0.056 0.0 3 torsion 78 76 80 84 0.897 0.0 1 -0.136 180.0 2 0.147 0.0 3 torsion 75 76 88 81 0.138 0.0 1 0.401 180.0 2 0.438 0.0 3 torsion 76 76 88 81 -0.727 0.0 1 -0.708 180.0 2 0.974 0.0 3 torsion 78 76 88 81 -0.263 0.0 1 -0.458 180.0 2 0.409 0.0 3 torsion 75 79 83 84 -0.690 0.0 1 0.000 180.0 2 -0.148 0.0 3 torsion 82 79 83 84 0.000 0.0 1 0.000 180.0 2 0.120 0.0 3 torsion 75 79 89 81 -1.207 0.0 1 -1.651 180.0 2 -0.176 0.0 3 torsion 82 79 89 81 0.659 0.0 1 0.975 180.0 2 -0.414 0.0 3 torsion 76 80 84 83 -4.666 0.0 1 6.282 180.0 2 0.996 0.0 3 torsion 76 80 84 85 -6.338 0.0 1 6.788 180.0 2 0.370 0.0 3 torsion 79 83 84 80 -4.666 0.0 1 6.282 180.0 2 0.996 0.0 3 torsion 79 83 84 85 -6.338 0.0 1 6.788 180.0 2 0.370 0.0 3 ############################# ## ## ## Pi-Torsion Parameters ## ## ## ############################# pitors 1 3 6.85 pitors 3 15 6.85 pitors 17 17 6.85 pitors 22 22 6.85 pitors 22 24 6.85 pitors 24 26 6.85 pitors 24 28 6.85 pitors 26 26 6.85 pitors 43 43 4.00 pitors 43 45 4.00 pitors 43 46 6.00 pitors 43 56 3.00 pitors 43 60 6.00 pitors 44 46 6.00 pitors 44 60 6.00 pitors 45 47 6.00 pitors 45 55 4.00 pitors 47 59 4.00 pitors 48 48 4.00 pitors 48 54 3.00 pitors 48 55 4.00 pitors 48 56 3.00 pitors 48 63 3.00 pitors 54 56 3.00 pitors 54 59 3.00 pitors 56 63 3.00 pitors 59 63 3.00 ################################## ## ## ## Stretch-Torsion Parameters ## ## ## ################################## strtors 44 46 68 65 0.000 0.000 1.500 0.000 0.000 -4.000 0.000 0.000 5.200 strtors 44 46 76 77 0.000 0.000 1.500 0.000 0.000 -4.000 0.000 0.000 5.200 strtors 48 54 68 65 0.000 0.000 1.500 0.000 0.000 -4.000 0.000 0.000 5.200 strtors 48 54 76 77 0.000 0.000 1.500 0.000 0.000 -4.000 0.000 0.000 5.200 strtors 44 60 68 65 0.000 0.000 1.500 0.000 0.000 -4.000 0.000 0.000 5.200 strtors 44 60 76 77 0.000 0.000 1.500 0.000 0.000 -4.000 0.000 0.000 5.200 strtors 48 63 68 65 0.000 0.000 1.500 0.000 0.000 -4.000 0.000 0.000 5.200 strtors 48 63 76 77 0.000 0.000 1.500 0.000 0.000 -4.000 0.000 0.000 5.200 strtors 68 71 84 74 0.000 0.000 0.000 0.000 1.814 0.000 -4.254 0.000 0.000 strtors 72 74 84 71 0.000 0.000 0.000 0.000 1.814 0.000 -4.254 0.000 0.000 strtors 76 80 84 83 0.000 0.000 0.000 0.000 1.814 0.000 -4.254 0.000 0.000 strtors 79 83 84 80 0.000 0.000 0.000 0.000 1.814 0.000 -4.254 0.000 0.000 ################################ ## ## ## Angle-Torsion Parameters ## ## ## ################################ angtors 44 46 68 65 0.802 0.000 -3.323 0.000 0.000 -0.630 angtors 44 46 76 77 0.802 0.000 -3.323 0.000 0.000 -0.630 angtors 48 54 68 65 0.802 0.000 -3.323 0.000 0.000 -0.630 angtors 48 54 76 77 0.802 0.000 -3.323 0.000 0.000 -0.630 angtors 44 60 68 65 0.802 0.000 -3.323 0.000 0.000 -0.630 angtors 44 60 76 77 0.802 0.000 -3.323 0.000 0.000 -0.630 angtors 48 63 68 65 0.802 0.000 -3.323 0.000 0.000 -0.630 angtors 48 63 76 77 0.802 0.000 -3.323 0.000 0.000 -0.630 angtors 68 71 84 85 0.000 0.000 -0.630 0.000 -6.646 0.000 angtors 72 74 84 85 0.000 0.000 -0.630 0.000 -6.646 0.000 angtors 76 80 84 85 0.000 0.000 -0.630 0.000 -6.646 0.000 angtors 79 83 84 85 0.000 0.000 -0.630 0.000 -6.646 0.000 ################################## ## ## ## Torsion-Torsion Parameters ## ## ## ################################## tortors 3 1 2 3 1 25 25 -180.0 -180.0 -0.41030 -165.0 -180.0 -0.67838 -150.0 -180.0 -1.32284 -135.0 -180.0 -2.35817 -120.0 -180.0 -3.54199 -105.0 -180.0 -4.74648 -90.0 -180.0 -5.73614 -75.0 -180.0 -6.35918 -60.0 -180.0 -6.35328 -45.0 -180.0 -5.25542 -30.0 -180.0 -3.16646 -15.0 -180.0 -1.09098 0.0 -180.0 1.38787 15.0 -180.0 -1.09098 30.0 -180.0 -3.16646 45.0 -180.0 -5.25542 60.0 -180.0 -6.35328 75.0 -180.0 -6.36063 90.0 -180.0 -5.73614 105.0 -180.0 -4.74648 120.0 -180.0 -3.54199 135.0 -180.0 -2.35817 150.0 -180.0 -1.32284 165.0 -180.0 -0.67848 180.0 -180.0 -0.41030 -180.0 -165.0 -0.41413 -165.0 -165.0 -0.90052 -150.0 -165.0 -1.68618 -135.0 -165.0 -2.64483 -120.0 -165.0 -3.73864 -105.0 -165.0 -4.87747 -90.0 -165.0 -5.89392 -75.0 -165.0 -6.55928 -60.0 -165.0 -6.49751 -45.0 -165.0 -5.22067 -30.0 -165.0 -2.94954 -15.0 -165.0 -0.08376 0.0 -165.0 0.32603 15.0 -165.0 -1.02648 30.0 -165.0 -3.08291 45.0 -165.0 -4.96362 60.0 -165.0 -5.89147 75.0 -165.0 -5.87160 90.0 -165.0 -5.26258 105.0 -165.0 -4.24252 120.0 -165.0 -3.01099 135.0 -165.0 -1.80556 150.0 -165.0 -0.85965 165.0 -165.0 -0.38834 180.0 -165.0 -0.41413 -180.0 -150.0 -0.34547 -165.0 -150.0 -0.91119 -150.0 -150.0 -1.61128 -135.0 -150.0 -2.39523 -120.0 -150.0 -3.36374 -105.0 -150.0 -4.51571 -90.0 -150.0 -5.59097 -75.0 -150.0 -6.28648 -60.0 -150.0 -4.83329 -45.0 -150.0 -4.62413 -30.0 -150.0 -1.82424 -15.0 -150.0 1.19531 0.0 -150.0 0.65267 15.0 -150.0 -0.72633 30.0 -150.0 -2.63732 45.0 -150.0 -4.32002 60.0 -150.0 -5.24397 75.0 -150.0 -5.11358 90.0 -150.0 -4.47212 105.0 -150.0 -3.43923 120.0 -150.0 -2.21872 135.0 -150.0 -1.09788 150.0 -150.0 -0.34336 165.0 -150.0 -0.09173 180.0 -150.0 -0.34547 -180.0 -135.0 0.11457 -165.0 -135.0 -0.35767 -150.0 -135.0 -0.86749 -135.0 -135.0 -1.46100 -120.0 -135.0 -2.41372 -105.0 -135.0 -3.62454 -90.0 -135.0 -4.73673 -75.0 -135.0 -5.35985 -60.0 -135.0 -4.95241 -45.0 -135.0 -2.94717 -30.0 -135.0 1.07212 -15.0 -135.0 1.77725 0.0 -135.0 1.29409 15.0 -135.0 -0.05629 30.0 -135.0 -1.78936 45.0 -135.0 -3.31494 60.0 -135.0 -4.15255 75.0 -135.0 -4.14746 90.0 -135.0 -3.48022 105.0 -135.0 -2.57323 120.0 -135.0 -1.38411 135.0 -135.0 -0.26179 150.0 -135.0 0.30336 165.0 -135.0 0.39970 180.0 -135.0 0.11457 -180.0 -120.0 0.94012 -165.0 -120.0 0.68619 -150.0 -120.0 0.39856 -135.0 -120.0 -0.12378 -120.0 -120.0 -1.19823 -105.0 -120.0 -2.58368 -90.0 -120.0 -3.50628 -75.0 -120.0 -3.94292 -60.0 -120.0 -3.11264 -45.0 -120.0 -0.39145 -30.0 -120.0 2.74127 -15.0 -120.0 2.72433 0.0 -120.0 2.15560 15.0 -120.0 1.05732 30.0 -120.0 -0.33944 45.0 -120.0 -1.83317 60.0 -120.0 -2.90987 75.0 -120.0 -3.08145 90.0 -120.0 -2.45277 105.0 -120.0 -1.58770 120.0 -120.0 -0.45731 135.0 -120.0 0.42439 150.0 -120.0 0.94220 165.0 -120.0 1.14392 180.0 -120.0 0.94012 -180.0 -105.0 1.95487 -165.0 -105.0 1.89156 -150.0 -105.0 1.74844 -135.0 -105.0 1.09827 -120.0 -105.0 -0.23826 -105.0 -105.0 -1.44395 -90.0 -105.0 -2.34446 -75.0 -105.0 -2.46809 -60.0 -105.0 -1.05326 -45.0 -105.0 1.58629 -30.0 -105.0 3.35587 -15.0 -105.0 3.45811 0.0 -105.0 3.26537 15.0 -105.0 2.74774 30.0 -105.0 1.68837 45.0 -105.0 0.01966 60.0 -105.0 -1.39335 75.0 -105.0 -2.00163 90.0 -105.0 -1.75770 105.0 -105.0 -0.79043 120.0 -105.0 0.25289 135.0 -105.0 1.13229 150.0 -105.0 1.65296 165.0 -105.0 1.97933 180.0 -105.0 1.95487 -180.0 -90.0 2.74331 -165.0 -90.0 2.74719 -150.0 -90.0 2.65974 -135.0 -90.0 1.59315 -120.0 -90.0 0.44790 -105.0 -90.0 -0.60009 -90.0 -90.0 -1.24738 -75.0 -90.0 -1.04633 -60.0 -90.0 0.58385 -45.0 -90.0 2.52552 -30.0 -90.0 3.38653 -15.0 -90.0 3.96283 0.0 -90.0 4.49297 15.0 -90.0 4.70534 30.0 -90.0 3.46788 45.0 -90.0 1.48393 60.0 -90.0 -0.28428 75.0 -90.0 -1.08330 90.0 -90.0 -1.11458 105.0 -90.0 -0.40231 120.0 -90.0 0.62829 135.0 -90.0 1.55961 150.0 -90.0 2.27845 165.0 -90.0 2.58188 180.0 -90.0 2.74331 -180.0 -75.0 2.77751 -165.0 -75.0 2.93260 -150.0 -75.0 2.55866 -135.0 -75.0 1.67411 -120.0 -75.0 0.59458 -105.0 -75.0 -0.17181 -90.0 -75.0 -0.48079 -75.0 -75.0 0.13385 -60.0 -75.0 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-45.0 -1.56505 135.0 -45.0 -1.07442 150.0 -45.0 -0.69448 165.0 -45.0 -0.39460 180.0 -45.0 -0.27385 -180.0 -30.0 -2.58364 -165.0 -30.0 -2.46195 -150.0 -30.0 -2.03519 -135.0 -30.0 -3.32323 -120.0 -30.0 -4.15184 -105.0 -30.0 -4.81605 -90.0 -30.0 -5.26121 -75.0 -30.0 -5.15227 -60.0 -30.0 -4.04692 -45.0 -30.0 -2.03450 -30.0 -30.0 0.38805 -15.0 -30.0 1.96687 0.0 -30.0 2.31228 15.0 -30.0 1.55486 30.0 -30.0 -0.06654 45.0 -30.0 -2.00755 60.0 -30.0 -3.84363 75.0 -30.0 -4.69688 90.0 -30.0 -4.67162 105.0 -30.0 -4.04096 120.0 -30.0 -3.61554 135.0 -30.0 -3.21036 150.0 -30.0 -2.88548 165.0 -30.0 -2.68532 180.0 -30.0 -2.58364 -180.0 -15.0 -4.27536 -165.0 -15.0 -3.60137 -150.0 -15.0 -4.68528 -135.0 -15.0 -5.26619 -120.0 -15.0 -5.75171 -105.0 -15.0 -6.18609 -90.0 -15.0 -6.40257 -75.0 -15.0 -5.99165 -60.0 -15.0 -4.68897 -45.0 -15.0 -2.79424 -30.0 -15.0 -0.88273 -15.0 -15.0 0.42755 0.0 -15.0 0.73235 15.0 -15.0 0.05777 30.0 -15.0 -1.33943 45.0 -15.0 -3.22837 60.0 -15.0 -4.85236 75.0 -15.0 -5.72489 90.0 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120.0 45.0 -1.56700 135.0 45.0 -0.41066 150.0 45.0 -0.36210 165.0 45.0 -0.26642 180.0 45.0 -0.27385 -180.0 60.0 1.75943 -165.0 60.0 1.51071 -150.0 60.0 1.18267 -135.0 60.0 0.71371 -120.0 60.0 -0.01095 -105.0 60.0 -1.08681 -90.0 60.0 -1.77710 -75.0 60.0 -1.64228 -60.0 60.0 -0.72835 -45.0 60.0 1.34478 -30.0 60.0 3.44050 -15.0 60.0 5.31247 0.0 60.0 5.75134 15.0 60.0 3.95862 30.0 60.0 1.88655 45.0 60.0 0.12792 60.0 60.0 -1.04403 75.0 60.0 -1.49008 90.0 60.0 -1.15692 105.0 60.0 -0.17426 120.0 60.0 0.19601 135.0 60.0 0.86911 150.0 60.0 1.47445 165.0 60.0 1.79366 180.0 60.0 1.75943 -180.0 75.0 2.77761 -165.0 75.0 2.53125 -150.0 75.0 2.18987 -135.0 75.0 1.60144 -120.0 75.0 0.70386 -105.0 75.0 -0.43657 -90.0 75.0 -1.06238 -75.0 75.0 -0.95978 -60.0 75.0 0.19866 -45.0 75.0 1.98173 -30.0 75.0 4.24483 -15.0 75.0 5.94623 0.0 75.0 5.44049 15.0 75.0 4.08935 30.0 75.0 2.74299 45.0 75.0 1.59048 60.0 75.0 0.58100 75.0 75.0 0.13385 90.0 75.0 -0.48069 105.0 75.0 -0.17171 120.0 75.0 0.59458 135.0 75.0 1.67401 150.0 75.0 2.55876 165.0 75.0 2.93260 180.0 75.0 2.77761 -180.0 90.0 2.74331 -165.0 90.0 2.58198 -150.0 90.0 2.27845 -135.0 90.0 1.55961 -120.0 90.0 0.62829 -105.0 90.0 -0.40231 -90.0 90.0 -1.11458 -75.0 90.0 -1.08320 -60.0 90.0 -0.28428 -45.0 90.0 1.48393 -30.0 90.0 3.46788 -15.0 90.0 4.70554 0.0 90.0 4.49327 15.0 90.0 3.96283 30.0 90.0 3.38653 45.0 90.0 2.52482 60.0 90.0 0.58385 75.0 90.0 -1.04633 90.0 90.0 -1.24738 105.0 90.0 -0.60009 120.0 90.0 0.44790 135.0 90.0 1.59315 150.0 90.0 2.65974 165.0 90.0 2.74719 180.0 90.0 2.74331 -180.0 105.0 1.95497 -165.0 105.0 1.97933 -150.0 105.0 1.65296 -135.0 105.0 1.13219 -120.0 105.0 0.25289 -105.0 105.0 -0.79043 -90.0 105.0 -1.75760 -75.0 105.0 -2.00163 -60.0 105.0 -1.39335 -45.0 105.0 0.01966 -30.0 105.0 1.68837 -15.0 105.0 2.74754 0.0 105.0 3.26537 15.0 105.0 3.45811 30.0 105.0 3.35587 45.0 105.0 1.58629 60.0 105.0 -1.05326 75.0 105.0 -2.46809 90.0 105.0 -2.34446 105.0 105.0 -1.44395 120.0 105.0 -0.23836 135.0 105.0 1.09817 150.0 105.0 1.74844 165.0 105.0 1.89146 180.0 105.0 1.95497 -180.0 120.0 0.94002 -165.0 120.0 1.14392 -150.0 120.0 0.94220 -135.0 120.0 0.42439 -120.0 120.0 -0.45731 -105.0 120.0 -1.58770 -90.0 120.0 -2.45287 -75.0 120.0 -3.08135 -60.0 120.0 -2.90997 -45.0 120.0 -1.83307 -30.0 120.0 -0.33944 -15.0 120.0 1.05732 0.0 120.0 2.15560 15.0 120.0 2.72433 30.0 120.0 2.73567 45.0 120.0 -0.51565 60.0 120.0 -3.11264 75.0 120.0 -3.94292 90.0 120.0 -3.50628 105.0 120.0 -2.58378 120.0 120.0 -1.19823 135.0 120.0 -0.12378 150.0 120.0 0.39856 165.0 120.0 0.68619 180.0 120.0 0.94002 -180.0 135.0 0.11457 -165.0 135.0 0.39970 -150.0 135.0 0.30326 -135.0 135.0 -0.26169 -120.0 135.0 -1.38411 -105.0 135.0 -2.57323 -90.0 135.0 -3.48022 -75.0 135.0 -4.14746 -60.0 135.0 -4.15255 -45.0 135.0 -3.31494 -30.0 135.0 -1.78936 -15.0 135.0 -0.05629 0.0 135.0 1.29409 15.0 135.0 1.77725 30.0 135.0 1.07212 45.0 135.0 -2.94717 60.0 135.0 -4.95241 75.0 135.0 -5.35985 90.0 135.0 -4.73673 105.0 135.0 -3.62454 120.0 135.0 -2.41382 135.0 135.0 -1.46090 150.0 135.0 -0.86739 165.0 135.0 -0.35767 180.0 135.0 0.11457 -180.0 150.0 -0.34547 -165.0 150.0 -0.09173 -150.0 150.0 -0.34336 -135.0 150.0 -1.09788 -120.0 150.0 -2.21872 -105.0 150.0 -3.43923 -90.0 150.0 -4.47202 -75.0 150.0 -5.11368 -60.0 150.0 -5.15707 -45.0 150.0 -4.32002 -30.0 150.0 -2.63712 -15.0 150.0 -0.72643 0.0 150.0 0.43227 15.0 150.0 1.19521 30.0 150.0 -1.82424 45.0 150.0 -4.62413 60.0 150.0 -6.11149 75.0 150.0 -6.28648 90.0 150.0 -5.59097 105.0 150.0 -4.51581 120.0 150.0 -3.36364 135.0 150.0 -2.39523 150.0 150.0 -1.61138 165.0 150.0 -0.91119 180.0 150.0 -0.34547 -180.0 165.0 -0.41413 -165.0 165.0 -0.38834 -150.0 165.0 -0.85965 -135.0 165.0 -1.80556 -120.0 165.0 -3.01099 -105.0 165.0 -4.24252 -90.0 165.0 -5.26258 -75.0 165.0 -5.87160 -60.0 165.0 -5.89147 -45.0 165.0 -4.96362 -30.0 165.0 -3.08291 -15.0 165.0 -1.02648 0.0 165.0 0.32603 15.0 165.0 -0.08376 30.0 165.0 -2.94954 45.0 165.0 -5.22077 60.0 165.0 -6.49751 75.0 165.0 -6.55928 90.0 165.0 -5.89392 105.0 165.0 -4.87737 120.0 165.0 -3.73864 135.0 165.0 -2.64493 150.0 165.0 -1.68618 165.0 165.0 -0.90052 180.0 165.0 -0.41413 -180.0 180.0 -0.41030 -165.0 180.0 -0.67838 -150.0 180.0 -1.32284 -135.0 180.0 -2.35817 -120.0 180.0 -3.54199 -105.0 180.0 -4.74648 -90.0 180.0 -5.73614 -75.0 180.0 -6.35918 -60.0 180.0 -6.35328 -45.0 180.0 -5.25542 -30.0 180.0 -3.16646 -15.0 180.0 -1.09098 0.0 180.0 1.38787 15.0 180.0 -1.09098 30.0 180.0 -3.16646 45.0 180.0 -5.25542 60.0 180.0 -6.35328 75.0 180.0 -6.36063 90.0 180.0 -5.73614 105.0 180.0 -4.74648 120.0 180.0 -3.54199 135.0 180.0 -2.35817 150.0 180.0 -1.32284 165.0 180.0 -0.67848 180.0 180.0 -0.41030 ################################### ## ## ## Atomic Multipole Parameters ## ## ## ################################### multipole 1 2 4 -0.22483 0.12482 0.00000 0.32382 0.10689 0.00000 -0.84021 -0.14175 0.00000 0.73332 multipole 2 1 3 -0.09722 0.29356 0.00000 0.16702 0.08444 0.00000 -0.32288 -0.24845 0.00000 0.23844 multipole 2 1 233 -0.31113 0.29356 0.00000 0.16702 0.08444 0.00000 -0.32288 -0.24845 0.00000 0.23844 multipole 2 1 235 -0.18217 0.30273 0.00000 0.14966 -0.00540 0.00000 -0.58515 -0.15734 0.00000 0.59055 multipole 2 231 3 -0.06142 0.15310 0.00000 0.58485 -1.10051 0.00000 -0.52551 -0.23601 0.00000 1.62602 multipole 3 5 2 0.79586 -0.13770 0.00000 0.29742 0.14120 0.00000 -0.29053 0.00632 0.00000 0.14933 multipole 4 1 2 0.13964 0.00855 0.00000 -0.12105 0.00073 0.00000 -0.01705 -0.03619 0.00000 0.01632 multipole 5 3 2 -0.76219 0.02701 0.00000 -0.11735 -0.52988 0.00000 0.17528 0.04451 0.00000 0.35460 multipole 6 2 6 0.07437 0.01314 0.00000 -0.06475 0.08205 0.00000 0.01765 0.00706 0.00000 -0.09970 multipole 7 8 10 -0.15418 0.09038 0.00000 0.44023 0.11417 0.00000 -1.09602 -0.18333 0.00000 0.98185 multipole 7 48 10 -0.14115 0.12232 0.00000 0.52872 -0.43015 0.00000 -0.90054 -0.20486 0.00000 1.33069 multipole 8 7 9 12 -0.17302 0.20245 0.00000 0.14886 -0.19394 0.00000 -0.38164 -0.02856 0.00000 0.57558 multipole 8 7 233 12 -0.36199 -0.12137 0.00000 0.18627 -0.91798 0.00000 0.05376 0.15506 0.00000 0.86422 multipole 8 7 235 12 -0.11441 0.20245 0.00000 0.14886 -0.19394 0.00000 -0.38164 -0.02856 0.00000 0.57558 multipole 8 231 9 12 0.04440 0.09865 0.00000 0.46297 -1.02943 0.00000 -0.69704 -0.49818 0.00000 1.72647 multipole 9 11 8 0.81010 -0.03747 0.00000 0.23377 0.31967 0.00000 -0.32818 -0.03412 0.00000 0.00851 multipole 9 11 48 0.85003 -0.02491 0.00000 0.25777 0.45171 0.00000 -0.12926 -0.10936 0.00000 -0.32245 multipole 10 7 8 0.12044 -0.00442 0.00000 -0.13836 0.03666 0.00000 0.02185 -0.10048 0.00000 -0.05851 multipole 10 7 48 0.12637 -0.02506 0.00000 -0.11601 0.15583 0.00000 0.22096 0.19740 0.00000 -0.37679 multipole 11 9 8 -0.75149 -0.00495 0.00000 -0.15871 -0.53066 0.00000 0.27820 0.10276 0.00000 0.25246 multipole 11 9 48 -0.77014 0.03419 0.00000 -0.15399 -0.55689 0.00000 -0.04221 0.10937 0.00000 0.59910 multipole 12 8 13 0.08514 0.02910 0.00000 0.05267 0.04149 0.00000 -0.00658 -0.00600 0.00000 -0.03491 multipole 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0.00000 0.00000 0.23414 -0.16670 0.00000 -0.16670 0.00000 0.00000 0.33340 multipole 289 288 290 -0.32491 -0.11852 0.00000 0.38086 0.04438 0.00000 -0.36513 0.61277 0.00000 0.32075 multipole 290 289 293 0.94792 -0.37385 0.00000 -0.16991 0.27250 0.00000 -0.11690 -0.46630 0.00000 -0.15560 multipole 291 289 292 0.13457 0.28512 0.00000 -0.15252 0.24926 0.00000 -0.37318 -0.29476 0.00000 0.12392 multipole 292 291 294 -0.20596 -0.28927 0.00000 0.05138 -0.61284 0.00000 -0.37546 -0.25749 0.00000 0.98830 multipole 293 290 294 -0.37323 -0.03823 0.00000 -0.10180 0.54796 0.00000 -0.43130 0.23181 0.00000 -0.11666 multipole 294 292 293 0.96217 -0.16525 0.00000 -0.11314 0.36596 0.00000 -0.21822 -0.05615 0.00000 -0.14774 multipole 295 288 289 0.07468 0.01065 0.00000 -0.01558 -0.01394 0.00000 -0.06177 0.02095 0.00000 0.07571 multipole 296 294 292 -0.81528 -0.05664 0.00000 -0.20927 -0.13286 0.00000 0.05238 -0.06252 0.00000 0.08048 multipole 297 291 289 0.03316 0.00796 0.00000 -0.15603 0.06552 0.00000 0.00785 -0.01504 0.00000 -0.07337 multipole 298 290 289 -0.79250 -0.09925 0.00000 -0.24004 -0.27421 0.00000 0.16551 -0.12860 0.00000 0.10870 multipole 299 293 290 0.16411 0.00839 0.00000 -0.12442 -0.09057 0.00000 0.00294 0.00693 0.00000 0.08763 multipole 300 303 304 0.96728 -0.16517 0.00000 -0.11030 -0.14243 0.00000 -0.19294 0.11920 0.00000 0.33537 multipole 301 304 305 0.20155 0.10244 0.00000 0.30074 -0.12081 0.00000 -0.38422 -0.06545 0.00000 0.50503 multipole 302 303 305 0.85168 -0.22270 0.00000 -0.07763 -0.00198 0.00000 -0.01706 -0.28197 0.00000 0.01904 multipole 303 300 302 -0.38069 -0.14505 0.00000 -0.04085 0.47767 0.00000 -0.40383 0.32823 0.00000 -0.07384 multipole 304 300 301 -0.19639 -0.16349 0.00000 -0.36007 0.98907 0.00000 -1.02460 -0.18271 0.00000 0.03553 multipole 305 301 302 -0.30583 -0.17480 0.00000 -0.07381 -0.09671 0.00000 -0.36088 0.02211 0.00000 0.45759 multipole 306 303 300 0.16490 0.00383 0.00000 -0.15117 0.07794 0.00000 -0.04305 0.06224 0.00000 -0.03489 multipole 307 305 301 0.03819 -0.01137 0.00000 -0.19659 0.13645 0.00000 0.01095 -0.04797 0.00000 -0.14740 multipole 308 300 303 -0.80827 0.04828 0.00000 -0.21537 -0.20344 0.00000 0.08236 0.10174 0.00000 0.12108 multipole 309 302 303 -0.71662 -0.03231 0.00000 -0.16721 -0.47288 0.00000 0.23591 -0.01906 0.00000 0.23697 multipole 310 301 304 0.03960 -0.00001 0.00000 -0.18599 0.07673 0.00000 0.06769 0.06469 0.00000 -0.14442 multipole 311 -314 -312 -0.21219 0.14040 0.00000 0.44294 1.12348 0.00000 -0.86617 0.03072 0.00000 -0.25731 multipole 312 311 318 -0.04958 0.13334 0.00000 0.11242 -0.15679 0.00000 -0.51619 0.33627 0.00000 0.67298 multipole 312 311 346 -0.04958 0.13334 0.00000 0.11242 -0.15679 0.00000 -0.51619 0.33627 0.00000 0.67298 multipole 313 312 311 0.05304 0.02860 0.00000 -0.02198 -0.05851 0.00000 0.07881 -0.01698 0.00000 -0.02030 multipole 314 311 316 0.22509 -0.02635 0.00000 0.29464 -0.08112 0.00000 -0.47377 0.09344 0.00000 0.55489 multipole 315 314 311 0.01372 -0.00919 0.00000 -0.08228 -0.07774 0.00000 0.12514 -0.03924 0.00000 -0.04740 multipole 316 320 314 0.03216 0.10990 0.00000 -0.01958 0.37889 0.00000 -0.28717 -0.17655 0.00000 -0.09172 multipole 317 316 320 0.02686 0.00928 0.00000 -0.08296 0.06542 0.00000 0.05572 -0.06717 0.00000 -0.12114 multipole 318 322 312 0.20366 0.20594 0.00000 0.09319 -0.11723 0.00000 -0.31762 -0.43984 0.00000 0.43485 multipole 318 346 312 0.20366 0.20594 0.00000 0.09319 -0.11723 0.00000 -0.31762 -0.43984 0.00000 0.43485 multipole 319 318 322 0.05807 0.02182 0.00000 -0.04741 -0.01189 0.00000 0.01995 0.00147 0.00000 -0.00806 multipole 319 318 346 0.05807 0.02182 0.00000 -0.04741 -0.01189 0.00000 0.01995 0.00147 0.00000 -0.00806 multipole 320 316 321 -0.46715 -0.24005 0.00000 0.22215 -0.23660 0.00000 -0.43315 -0.40748 0.00000 0.66975 multipole 321 320 316 0.36314 0.09447 0.00000 -0.13458 0.10571 0.00000 0.03601 0.09130 0.00000 -0.14172 multipole 322 318 312 -0.54322 -0.13139 0.00000 -0.09707 0.25255 0.00000 -0.62094 0.53908 0.00000 0.36839 multipole 323 346 318 0.36509 -0.03477 0.00000 -0.07061 0.00668 0.00000 -0.00878 -0.03884 0.00000 0.00210 multipole 324 326 312 0.21472 0.26025 0.00000 0.34835 0.07978 0.00000 -0.45645 -0.03790 0.00000 0.37667 multipole 324 345 312 0.21472 0.26025 0.00000 0.34835 0.07978 0.00000 -0.45645 -0.03790 0.00000 0.37667 multipole 325 324 326 0.01769 -0.00317 0.00000 -0.11654 0.10449 0.00000 -0.04493 -0.02925 0.00000 -0.05956 multipole 325 324 345 0.01769 -0.00317 0.00000 -0.11654 0.10449 0.00000 -0.04493 -0.02925 0.00000 -0.05956 multipole 326 324 312 -0.56592 -0.32270 0.00000 -0.10112 0.42126 0.00000 -1.13829 0.05033 0.00000 0.71703 multipole 327 345 324 0.36475 0.00908 0.00000 -0.09922 0.06175 0.00000 -0.02643 0.03413 0.00000 -0.03532 multipole 328 332 329 -0.04092 0.09394 0.00000 0.14534 -0.08972 0.00000 -0.36979 0.35252 0.00000 0.45951 multipole 329 338 328 0.09541 0.23270 0.00000 0.16242 -0.08206 0.00000 -0.24668 -0.05092 0.00000 0.32874 multipole 329 347 328 0.09541 0.23270 0.00000 0.16242 -0.08206 0.00000 -0.24668 -0.05092 0.00000 0.32874 multipole 330 331 329 -0.16585 0.34883 0.00000 0.32833 0.52159 0.00000 -0.79855 -0.04388 0.00000 0.27696 multipole 331 332 330 0.36158 0.07286 0.00000 0.32523 0.20365 0.00000 -0.53379 -0.16275 0.00000 0.33014 multipole 332 -331 -328 -0.20726 0.17196 0.00000 0.47089 1.34014 0.00000 -1.03558 0.09226 0.00000 -0.30456 multipole 333 330 329 0.07594 -0.00339 0.00000 -0.12482 0.03839 0.00000 0.06287 -0.06388 0.00000 -0.10126 multipole 334 331 332 -0.02874 -0.02540 0.00000 -0.16522 0.03324 0.00000 0.05278 -0.02045 0.00000 -0.08602 multipole 335 329 338 0.04534 0.03745 0.00000 -0.06219 0.05688 0.00000 0.05897 0.04350 0.00000 -0.11585 multipole 335 329 347 0.04534 0.03745 0.00000 -0.06219 0.05688 0.00000 0.05897 0.04350 0.00000 -0.11585 multipole 336 328 332 0.06371 -0.00143 0.00000 0.03820 -0.07016 0.00000 -0.02994 -0.02128 0.00000 0.10010 multipole 337 341 328 0.20884 0.23256 0.00000 0.32780 0.07966 0.00000 -0.49936 -0.23651 0.00000 0.41970 multipole 337 348 328 0.20884 0.23256 0.00000 0.32780 0.07966 0.00000 -0.49936 -0.23651 0.00000 0.41970 multipole 338 329 328 -0.53633 -0.15241 0.00000 0.08515 -0.15239 0.00000 -0.52084 0.11305 0.00000 0.67323 multipole 339 347 329 0.35299 -0.02338 0.00000 -0.07709 0.08385 0.00000 -0.02966 -0.02571 0.00000 -0.05419 multipole 340 337 341 0.01484 -0.00257 0.00000 -0.14412 0.09017 0.00000 0.03078 -0.02370 0.00000 -0.12095 multipole 340 337 348 0.01484 -0.00257 0.00000 -0.14412 0.09017 0.00000 0.03078 -0.02370 0.00000 -0.12095 multipole 341 337 328 -0.56353 -0.22239 0.00000 -0.06011 0.38656 0.00000 -1.00409 0.25289 0.00000 0.61753 multipole 342 348 337 0.36821 -0.00780 0.00000 -0.05456 0.01443 0.00000 -0.02693 0.00842 0.00000 0.01250 multipole 343 -326 -322 1.70654 0.00000 0.00000 -0.01783 0.54887 0.00000 -0.40394 0.00000 0.00000 -0.14493 multipole 343 -341 -338 1.70654 0.00000 0.00000 -0.01783 0.54887 0.00000 -0.40394 0.00000 0.00000 -0.14493 multipole 344 343 344 -0.97486 0.00176 0.00000 -0.07975 -0.17391 0.00000 -0.19149 -0.01158 0.00000 0.36540 multipole 345 -324 -327 -0.55194 -0.28854 0.00000 0.13115 0.52394 0.00000 -0.49611 -0.53329 0.00000 -0.02783 multipole 346 -318 -323 -0.53022 -0.30181 0.00000 0.07347 0.67028 0.00000 -0.55976 -0.27623 0.00000 -0.11052 multipole 347 -329 -339 -0.51852 -0.33062 0.00000 0.16496 0.59735 0.00000 -0.64156 -0.24661 0.00000 0.04421 multipole 348 -337 -342 -0.54572 -0.35421 0.00000 0.09483 0.77382 0.00000 -0.63430 -0.30271 0.00000 -0.13952 multipole 349 -350 -350 -0.51966 0.00000 0.00000 0.14279 0.37928 0.00000 -0.41809 0.00000 0.00000 0.03881 multipole 350 349 350 0.25983 -0.03859 0.00000 -0.05818 -0.03673 0.00000 -0.10739 -0.00203 0.00000 0.14412 multipole 351 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 352 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 353 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 354 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 355 0 0 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 356 0 0 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 357 0 0 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 358 0 0 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 359 0 0 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 360 0 0 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 361 0 0 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 362 0 0 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 363 0 0 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 364 0 0 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 365 0 0 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ######################################## ## ## ## Dipole Polarizability Parameters ## ## ## ######################################## polarize 1 1.0730 0.3900 3 4 9 52 223 242 polarize 2 1.3340 0.3900 6 polarize 3 1.3340 0.3900 1 5 7 50 225 227 polarize 4 0.4960 0.3900 1 polarize 5 0.8370 0.3900 3 polarize 6 0.4960 0.3900 2 polarize 7 1.0730 0.3900 3 9 10 52 223 242 polarize 8 1.3340 0.3900 12 polarize 9 1.3340 0.3900 1 7 11 50 225 227 polarize 10 0.4960 0.3900 7 polarize 11 0.8370 0.3900 9 polarize 12 0.4960 0.3900 8 48 polarize 13 1.3340 0.3900 14 polarize 14 0.4960 0.3900 13 polarize 15 1.3340 0.3900 16 17 polarize 16 0.4960 0.3900 15 polarize 17 1.3340 0.3900 15 18 polarize 18 0.4960 0.3900 17 polarize 19 1.3340 0.3900 20 21 polarize 20 0.4960 0.3900 19 polarize 21 1.3340 0.3900 19 22 23 polarize 22 0.4960 0.3900 21 polarize 23 1.3340 0.3900 21 24 polarize 24 0.4960 0.3900 23 polarize 25 1.3340 0.3900 26 29 polarize 26 0.4960 0.3900 25 polarize 27 1.3340 0.3900 28 31 polarize 28 0.4960 0.3900 27 polarize 29 1.3340 0.3900 25 30 polarize 30 0.4960 0.3900 29 polarize 31 1.3340 0.3900 27 32 polarize 32 0.4960 0.3900 31 polarize 33 1.3340 0.3900 34 35 polarize 34 0.4960 0.3900 33 polarize 35 0.8370 0.3900 33 36 polarize 36 0.4960 0.3900 35 polarize 37 1.3340 0.3900 38 39 polarize 38 0.4960 0.3900 37 polarize 39 0.8370 0.3900 37 40 polarize 40 0.4960 0.3900 39 polarize 41 1.3340 0.3900 42 polarize 42 0.4960 0.3900 41 polarize 43 1.3340 0.3900 44 48 49 polarize 44 0.4960 0.3900 43 polarize 45 2.8000 0.3900 46 polarize 46 0.4960 0.3900 45 polarize 47 2.8000 0.3900 47 polarize 48 1.3340 0.3900 12 43 polarize 49 4.0000 0.3900 43 polarize 50 1.0730 0.3900 3 9 52 59 223 242 polarize 51 1.3340 0.3900 54 polarize 52 1.3340 0.3900 1 7 50 53 225 227 polarize 53 0.8370 0.3900 52 polarize 54 0.4960 0.3900 51 polarize 55 1.3340 0.3900 56 polarize 56 0.4960 0.3900 55 polarize 57 1.3340 0.3900 58 polarize 58 0.4960 0.3900 57 polarize 59 1.3340 0.3900 50 60 polarize 60 0.4960 0.3900 59 polarize 61 1.3340 0.3900 62 63 polarize 62 0.4960 0.3900 61 polarize 63 1.7500 0.3900 61 64 polarize 64 1.7500 0.3900 63 65 66 polarize 65 0.6960 0.3900 64 polarize 66 1.7500 0.3900 64 67 68 polarize 67 0.6960 0.3900 66 polarize 68 1.7500 0.3900 66 69 polarize 69 0.6960 0.3900 68 polarize 70 1.3340 0.3900 71 72 polarize 71 0.4960 0.3900 70 polarize 72 1.7500 0.3900 70 73 polarize 73 1.7500 0.3900 72 74 75 polarize 74 0.6960 0.3900 73 polarize 75 1.7500 0.3900 73 76 77 polarize 76 0.6960 0.3900 75 polarize 77 1.7500 0.3900 75 78 polarize 78 0.8370 0.3900 77 79 polarize 79 0.4960 0.3900 78 polarize 80 1.3340 0.3900 81 polarize 81 0.4960 0.3900 80 polarize 82 1.7500 0.3900 83 polarize 83 1.7500 0.3900 82 84 85 polarize 84 0.6960 0.3900 83 polarize 85 1.7500 0.3900 83 86 87 polarize 86 0.6960 0.3900 85 polarize 87 1.7500 0.3900 85 88 polarize 88 0.8370 0.3900 87 polarize 89 1.3340 0.3900 90 polarize 90 0.4960 0.3900 89 polarize 91 1.7500 0.3900 92 94 polarize 92 1.7500 0.3900 91 93 95 polarize 93 0.6960 0.3900 92 polarize 94 1.7500 0.3900 91 97 98 polarize 95 1.0730 0.3900 92 96 97 polarize 96 0.4960 0.3900 95 polarize 97 1.7500 0.3900 94 95 100 polarize 98 1.7500 0.3900 94 99 102 polarize 99 0.6960 0.3900 98 polarize 100 1.7500 0.3900 97 101 104 polarize 101 0.6960 0.3900 100 polarize 102 1.7500 0.3900 98 103 104 polarize 103 0.6960 0.3900 102 polarize 104 1.7500 0.3900 100 102 105 polarize 105 0.6960 0.3900 104 polarize 106 1.3340 0.3900 107 108 polarize 107 0.4960 0.3900 106 polarize 108 1.7500 0.3900 106 109 111 polarize 109 1.5000 0.3900 108 110 113 polarize 110 0.6960 0.3900 109 polarize 111 1.7500 0.3900 108 112 115 polarize 112 0.6960 0.3900 111 polarize 113 1.7500 0.3900 109 114 115 polarize 114 0.6960 0.3900 113 polarize 115 1.5000 0.3900 111 113 116 polarize 116 0.6960 0.3900 115 polarize 117 1.3340 0.3900 118 119 polarize 118 0.4960 0.3900 117 polarize 119 1.7500 0.3900 117 120 122 polarize 120 1.5000 0.3900 119 121 122 124 polarize 121 0.6960 0.3900 120 polarize 122 1.7500 0.3900 119 120 123 126 polarize 123 0.6960 0.3900 122 polarize 124 1.7500 0.3900 120 125 126 polarize 125 0.6960 0.3900 124 polarize 126 1.5000 0.3900 122 124 polarize 127 1.3340 0.3900 128 129 polarize 128 0.4960 0.3900 127 polarize 129 1.7500 0.3900 127 130 131 polarize 130 1.5000 0.3900 129 133 polarize 131 1.7500 0.3900 129 132 135 polarize 132 0.6960 0.3900 131 polarize 133 1.7500 0.3900 130 134 135 polarize 134 0.6960 0.3900 133 polarize 135 1.5000 0.3900 131 133 136 polarize 136 0.6960 0.3900 135 polarize 137 1.3340 0.3900 138 139 polarize 138 0.4960 0.3900 137 polarize 139 1.3340 0.3900 137 140 polarize 140 1.2000 0.3900 139 polarize 141 1.3340 0.3900 142 143 polarize 142 0.4960 0.3900 141 polarize 143 1.3340 0.3900 141 144 145 polarize 144 0.8370 0.3900 143 polarize 145 0.8370 0.3900 143 146 polarize 146 0.4960 0.3900 145 polarize 147 1.3340 0.3900 148 149 polarize 148 0.4960 0.3900 147 polarize 149 1.3340 0.3900 147 150 151 polarize 150 0.8340 0.3900 149 polarize 151 1.0730 0.3900 149 152 polarize 152 0.4960 0.3900 151 polarize 153 1.3340 0.3900 154 polarize 154 0.4960 0.3900 153 polarize 155 1.3340 0.3900 156 157 polarize 156 0.4960 0.3900 155 polarize 157 1.3340 0.3900 155 158 polarize 158 1.2000 0.3900 157 polarize 159 1.3340 0.3900 160 polarize 160 0.4960 0.3900 159 polarize 161 1.3340 0.3900 162 163 polarize 162 0.4960 0.3900 161 polarize 163 1.3340 0.3900 161 164 165 polarize 164 0.8370 0.3900 163 polarize 165 0.8370 0.3900 163 166 polarize 166 0.4960 0.3900 165 polarize 167 1.3340 0.3900 168 polarize 168 0.4960 0.3900 167 polarize 169 1.3340 0.3900 170 171 polarize 170 0.4960 0.3900 169 polarize 171 1.3340 0.3900 169 172 173 polarize 172 0.8340 0.3900 171 polarize 173 1.0730 0.3900 171 174 polarize 174 0.4960 0.3900 173 polarize 175 1.3340 0.3900 176 polarize 176 0.4960 0.3900 175 polarize 177 1.3340 0.3900 178 179 polarize 178 0.4960 0.3900 177 polarize 179 3.3000 0.3900 177 180 polarize 180 1.3340 0.3900 179 181 polarize 181 0.4960 0.3900 180 polarize 182 1.3340 0.3900 183 184 polarize 183 0.4960 0.3900 182 polarize 184 1.3340 0.3900 182 185 186 polarize 185 0.4960 0.3900 184 polarize 186 1.3340 0.3900 184 187 polarize 187 0.4960 0.3900 186 polarize 188 1.3340 0.3900 189 190 polarize 189 0.4960 0.3900 188 polarize 190 1.0730 0.3900 188 191 polarize 191 0.4960 0.3900 190 polarize 192 1.3340 0.3900 193 194 polarize 193 0.4960 0.3900 192 polarize 194 1.3340 0.3900 192 195 196 polarize 195 0.4960 0.3900 194 polarize 196 1.3340 0.3900 194 197 polarize 197 0.4960 0.3900 196 polarize 198 1.3340 0.3900 199 200 polarize 199 0.4960 0.3900 198 polarize 200 1.0730 0.3900 198 201 polarize 201 0.4960 0.3900 200 polarize 202 1.3340 0.3900 203 204 polarize 203 0.4960 0.3900 202 polarize 204 1.3340 0.3900 202 205 206 polarize 205 0.4960 0.3900 204 polarize 206 1.3340 0.3900 204 207 polarize 207 0.4960 0.3900 206 polarize 208 1.0730 0.3900 209 210 polarize 209 0.4960 0.3900 208 polarize 210 1.3340 0.3900 208 211 polarize 211 1.0730 0.3900 210 212 polarize 212 0.4960 0.3900 211 polarize 213 1.3340 0.3900 214 215 polarize 214 0.4960 0.3900 213 polarize 215 1.3340 0.3900 213 216 polarize 216 0.4960 0.3900 215 polarize 217 1.3340 0.3900 218 219 polarize 218 0.4960 0.3900 217 polarize 219 1.0730 0.3900 217 220 polarize 220 0.4960 0.3900 219 polarize 221 1.3340 0.3900 222 polarize 222 0.4960 0.3900 221 polarize 223 1.3340 0.3900 1 7 50 224 polarize 224 0.8370 0.3900 223 polarize 225 1.0730 0.3900 3 9 52 226 242 polarize 226 0.4960 0.3900 225 polarize 227 1.0730 0.3900 3 9 52 228 242 polarize 228 0.4960 0.3900 227 polarize 229 1.3340 0.3900 230 polarize 230 0.4960 0.3900 229 polarize 231 1.0730 0.3900 232 polarize 232 0.4960 0.3900 231 polarize 233 1.3340 0.3900 234 polarize 234 0.8370 0.3900 233 polarize 235 1.3340 0.3900 236 237 polarize 236 0.8370 0.3900 235 polarize 237 0.8370 0.3900 235 238 polarize 238 0.4960 0.3900 237 polarize 239 1.0730 0.3900 240 polarize 240 0.4960 0.3900 239 polarize 241 1.3340 0.3900 244 polarize 242 1.3340 0.3900 1 7 50 225 227 243 polarize 243 0.8370 0.3900 242 polarize 244 0.4960 0.3900 241 polarize 245 1.3340 0.3900 246 polarize 246 0.4960 0.3900 245 polarize 247 1.7500 0.3900 250 251 252 256 polarize 248 1.7500 0.3900 251 252 255 258 polarize 249 2.2500 0.3900 250 253 257 polarize 250 2.2500 0.3900 247 249 255 polarize 251 1.0730 0.3900 247 248 polarize 252 1.0730 0.3900 247 248 polarize 253 1.4500 0.3900 249 260 polarize 254 1.7500 0.3900 256 257 259 polarize 255 1.4500 0.3900 248 250 polarize 256 1.4500 0.3900 247 254 polarize 257 1.4500 0.3900 249 254 polarize 258 0.6960 0.3900 248 polarize 259 0.6960 0.3900 254 polarize 260 0.6960 0.3900 253 polarize 261 1.0730 0.3900 265 266 polarize 262 1.0730 0.3900 265 266 polarize 263 1.7500 0.3900 265 267 269 polarize 264 1.4500 0.3900 267 272 polarize 265 1.7500 0.3900 261 262 263 271 polarize 266 1.7500 0.3900 261 262 268 270 polarize 267 1.7500 0.3900 263 264 268 polarize 268 1.4500 0.3900 266 267 polarize 269 0.6960 0.3900 263 polarize 270 1.3000 0.3900 266 polarize 271 0.6960 0.3900 265 polarize 272 0.6960 0.3900 264 polarize 273 1.7500 0.3900 277 278 283 polarize 274 1.7500 0.3900 277 279 285 polarize 275 2.2500 0.3900 279 280 281 283 polarize 276 1.7500 0.3900 280 281 282 286 polarize 277 1.0730 0.3900 273 274 284 polarize 278 1.4500 0.3900 273 287 polarize 279 2.2500 0.3900 274 275 282 polarize 280 1.0730 0.3900 275 276 polarize 281 1.0730 0.3900 275 276 polarize 282 1.4500 0.3900 276 279 polarize 283 1.4500 0.3900 273 275 polarize 284 0.4960 0.3900 277 polarize 285 1.3000 0.3900 274 polarize 286 0.6960 0.3900 276 polarize 287 0.6960 0.3900 278 polarize 288 1.3340 0.3900 289 295 polarize 289 1.7500 0.3900 288 290 291 polarize 290 1.7500 0.3900 289 293 298 polarize 291 1.7500 0.3900 289 292 297 polarize 292 1.0730 0.3900 291 294 polarize 293 1.0730 0.3900 290 294 299 polarize 294 1.7500 0.3900 292 293 296 polarize 295 0.4960 0.3900 288 polarize 296 1.3000 0.3900 294 polarize 297 0.6960 0.3900 291 polarize 298 1.3000 0.3900 290 polarize 299 0.4960 0.3900 293 polarize 300 1.7500 0.3900 303 304 308 polarize 301 1.7500 0.3900 304 305 310 polarize 302 1.7500 0.3900 303 305 309 polarize 303 1.0730 0.3900 300 302 306 polarize 304 1.0730 0.3900 300 301 polarize 305 1.7500 0.3900 301 302 307 polarize 306 0.4960 0.3900 303 polarize 307 0.6960 0.3900 305 polarize 308 1.3000 0.3900 300 polarize 309 1.3000 0.3900 302 polarize 310 0.6960 0.3900 301 polarize 311 0.8370 0.3900 312 314 polarize 312 1.3340 0.3900 311 313 polarize 313 0.4960 0.3900 312 polarize 314 1.3340 0.3900 311 315 polarize 315 0.4960 0.3900 314 polarize 316 1.3340 0.3900 317 320 polarize 317 0.4960 0.3900 316 polarize 318 1.3340 0.3900 319 322 346 polarize 319 0.4960 0.3900 318 polarize 320 0.8370 0.3900 316 321 polarize 321 0.4960 0.3900 320 polarize 322 0.8370 0.3900 318 343 polarize 323 0.4960 0.3900 346 polarize 324 1.3340 0.3900 325 326 345 polarize 325 0.4960 0.3900 324 polarize 326 0.8370 0.3900 324 343 polarize 327 0.4960 0.3900 345 polarize 328 1.3340 0.3900 332 336 polarize 329 1.3340 0.3900 335 338 347 polarize 330 1.3340 0.3900 333 polarize 331 1.3340 0.3900 332 334 polarize 332 0.8370 0.3900 328 331 polarize 333 0.4960 0.3900 330 polarize 334 0.4960 0.3900 331 polarize 335 0.4960 0.3900 329 polarize 336 0.4960 0.3900 328 polarize 337 1.3340 0.3900 340 341 348 polarize 338 0.8370 0.3900 329 343 polarize 339 0.4960 0.3900 347 polarize 340 0.4960 0.3900 337 polarize 341 0.8370 0.3900 337 343 polarize 342 0.4960 0.3900 348 polarize 343 1.7880 0.3900 322 326 338 341 344 polarize 344 1.7240 0.3900 343 polarize 345 0.8370 0.3900 324 327 polarize 346 0.8370 0.3900 318 323 polarize 347 0.8370 0.3900 329 339 polarize 348 0.8370 0.3900 337 342 polarize 349 0.8370 0.3900 350 polarize 350 0.4960 0.3900 349 polarize 351 0.0280 0.3900 polarize 352 0.1200 0.3900 polarize 353 0.7800 0.3900 polarize 354 1.3500 0.3900 polarize 355 2.2600 0.3900 polarize 356 0.0100 0.0650 polarize 357 0.0800 0.1150 polarize 358 0.5500 0.1800 polarize 359 0.8200 0.1650 polarize 360 1.5100 0.3000 polarize 361 0.2600 0.2096 polarize 362 1.3500 0.3900 polarize 363 4.0000 0.3900 polarize 364 5.6500 0.3900 polarize 365 7.2500 0.3900 ##################################### ## ## ## Implicit Solvation Parameters ## ## ## ##################################### solute 1 2.8836 2.9900 3.2180 solute 2 3.3025 2.8540 4.9016 solute 3 4.2668 3.7760 3.8331 solute 4 3.6491 3.4040 2.9894 solute 5 2.9835 3.3560 2.9616 solute 6 3.0352 2.6860 3.3152 solute 7 2.8836 2.9900 3.2180 solute 8 3.3025 2.8540 4.9016 solute 9 4.2668 3.7760 3.8331 solute 10 3.6491 3.4040 2.9894 solute 11 2.9835 3.3560 2.9616 solute 12 3.0556 2.9960 4.0320 solute 13 3.5062 3.3090 4.5360 solute 14 3.1430 3.3740 4.1440 solute 15 3.3967 3.2550 4.7385 solute 16 2.9089 2.8360 3.5214 solute 17 3.5062 3.3090 4.5360 solute 18 3.1430 3.3740 4.1440 solute 19 3.3025 2.8540 4.9016 solute 20 3.0205 3.8850 4.0505 solute 21 3.3967 3.2550 4.7385 solute 22 2.9089 2.8360 3.5214 solute 23 3.5062 3.3090 4.5360 solute 24 3.1430 3.3740 4.1440 solute 25 3.3967 3.2550 4.7385 solute 26 2.9089 2.8360 3.5214 solute 27 3.3025 2.8540 4.9016 solute 28 3.0205 3.8850 4.0505 solute 29 3.5062 3.3090 4.5360 solute 30 3.1430 3.3740 4.1440 solute 31 3.5062 3.3090 4.5360 solute 32 3.1430 3.3740 4.1440 solute 33 3.3025 2.8540 4.9016 solute 34 3.6491 3.4040 2.9894 solute 35 3.1684 3.1340 3.0999 solute 36 2.6533 3.3920 2.9044 solute 37 3.3967 3.2550 4.7385 solute 38 3.6491 3.4040 2.9894 solute 39 3.1684 3.1340 3.0999 solute 40 2.6533 3.3920 2.9044 solute 41 3.5062 3.3090 4.5360 solute 42 3.1430 3.3740 4.1440 solute 43 3.3967 3.2550 4.7385 solute 44 2.6533 3.3920 2.9044 solute 45 4.4346 4.1940 4.5431 solute 46 2.9958 2.9280 3.3559 solute 47 4.4346 4.1940 4.5431 solute 48 3.3025 2.8540 4.9016 solute 49 3.6946 3.6500 3.6351 solute 50 2.8836 2.9900 3.2180 solute 51 3.3967 3.2550 4.7385 solute 52 4.2668 3.7760 3.8331 solute 53 2.9835 3.3560 2.9616 solute 54 3.0556 2.9960 4.0320 solute 55 3.3025 2.8540 4.9016 solute 56 3.9912 4.1440 3.8925 solute 57 3.3025 2.8540 4.9016 solute 58 3.9912 4.1440 3.8925 solute 59 3.3025 2.8540 4.9016 solute 60 3.0352 2.6860 3.3152 solute 61 3.3025 2.8540 4.9016 solute 62 3.0556 2.9960 4.0320 solute 63 3.6909 3.7660 4.4258 solute 64 3.8585 3.7660 3.8448 solute 65 3.0020 2.6350 3.3763 solute 66 3.8286 3.8930 4.5084 solute 67 3.0020 2.6350 3.3763 solute 68 3.8286 3.8930 4.5084 solute 69 3.0020 2.6350 3.3763 solute 70 3.3025 2.8540 4.9016 solute 71 3.0556 2.9960 4.0320 solute 72 3.6909 3.7660 4.4258 solute 73 3.8585 3.7660 3.8448 solute 74 3.0020 2.6350 3.3763 solute 75 3.8585 3.7660 3.8448 solute 76 3.0020 2.6350 3.3763 solute 77 3.6909 3.7660 4.4258 solute 78 3.1684 3.1340 3.0999 solute 79 2.6533 3.3920 2.9044 solute 80 3.3025 2.8540 4.9016 solute 81 3.0556 2.9960 4.0320 solute 82 3.6909 3.7660 4.4258 solute 83 3.8585 3.7660 3.8448 solute 84 3.0020 2.6350 3.3763 solute 85 3.8585 3.7660 3.8448 solute 86 3.0020 2.6350 3.3763 solute 87 3.6909 3.7660 4.4258 solute 88 2.6550 2.3880 2.6074 solute 89 3.3025 2.8540 4.9016 solute 90 3.0556 2.9960 4.0320 solute 91 3.8286 3.8930 4.5084 solute 92 3.8286 3.8930 4.5084 solute 93 2.9059 2.6020 2.5726 solute 94 3.8286 3.8930 4.5084 solute 95 3.6017 4.0340 3.4613 solute 96 2.9089 2.8360 3.5214 solute 97 3.8286 3.8930 4.5084 solute 98 3.8286 3.8930 4.5084 solute 99 3.0020 2.6350 3.3763 solute 100 3.8286 3.8930 4.5084 solute 101 3.0020 2.6350 3.3763 solute 102 3.8286 3.8930 4.5084 solute 103 3.0020 2.6350 3.3763 solute 104 3.8286 3.8930 4.5084 solute 105 3.0020 2.6350 3.3763 solute 106 3.3025 2.8540 4.9016 solute 107 3.0556 2.9960 4.0320 solute 108 3.8585 3.7660 3.8448 solute 109 2.2260 4.7000 3.2588 solute 110 3.6491 3.4040 2.9894 solute 111 3.8585 3.7660 3.8448 solute 112 2.9059 2.6020 2.5726 solute 113 3.8585 3.7660 3.8448 solute 114 2.9059 2.6020 2.5726 solute 115 2.2260 4.7000 3.2588 solute 116 3.6491 3.4040 2.9894 solute 117 3.3025 2.8540 4.9016 solute 118 3.0556 2.9960 4.0320 solute 119 3.8585 3.7660 3.8448 solute 120 3.6017 4.0340 3.4613 solute 121 2.9089 2.8360 3.5214 solute 122 3.8585 3.7660 3.8448 solute 123 2.9059 2.6020 2.5726 solute 124 3.8585 3.7660 3.8448 solute 125 2.9059 2.6020 2.5726 solute 126 3.6017 4.0340 3.4613 solute 127 3.3025 2.8540 4.9016 solute 128 3.0556 2.9960 4.0320 solute 129 3.8585 3.7660 3.8448 solute 130 3.6017 4.0340 3.4613 solute 131 3.8585 3.7660 3.8448 solute 132 2.9059 2.6020 2.5726 solute 133 3.8585 3.7660 3.8448 solute 134 2.9059 2.6020 2.5726 solute 135 3.6017 4.0340 3.4613 solute 136 2.9089 2.8360 3.5214 solute 137 3.3025 2.8540 4.9016 solute 138 3.0205 3.8850 4.0505 solute 139 3.3967 3.2550 4.7385 solute 140 3.0389 3.1560 3.2065 solute 141 3.3025 2.8540 4.9016 solute 142 3.0205 3.8850 4.0505 solute 143 4.2668 3.7760 3.8331 solute 144 2.9835 3.3560 2.9616 solute 145 3.3991 2.8190 2.9337 solute 146 2.5740 2.7580 2.9054 solute 147 3.3025 2.8540 4.9016 solute 148 3.0205 3.8850 4.0505 solute 149 3.3967 3.2550 4.7385 solute 150 2.9835 3.3560 2.9616 solute 151 3.4243 3.4910 4.2676 solute 152 2.9089 2.8360 3.5214 solute 153 3.3025 2.8540 4.9016 solute 154 3.0205 3.8850 4.0505 solute 155 3.3025 2.8540 4.9016 solute 156 3.0205 3.8850 4.0505 solute 157 3.3967 3.2550 4.7385 solute 158 3.0389 3.1560 3.2065 solute 159 3.3025 2.8540 4.9016 solute 160 3.0205 3.8850 4.0505 solute 161 3.3025 2.8540 4.9016 solute 162 3.0205 3.8850 4.0505 solute 163 4.2668 3.7760 3.8331 solute 164 2.9835 3.3560 2.9616 solute 165 3.3991 2.8190 2.9337 solute 166 2.5740 2.7580 2.9054 solute 167 3.3025 2.8540 4.9016 solute 168 3.0205 3.8850 4.0505 solute 169 3.3025 2.8540 4.9016 solute 170 3.0205 3.8850 4.0505 solute 171 3.3967 3.2550 4.7385 solute 172 2.9835 3.3560 2.9616 solute 173 3.4243 3.4910 4.2676 solute 174 2.9089 2.8360 3.5214 solute 175 3.3025 2.8540 4.9016 solute 176 3.0205 3.8850 4.0505 solute 177 3.3967 3.2550 4.7385 solute 178 2.6533 3.3920 2.9044 solute 179 4.4346 4.1940 4.5431 solute 180 3.3967 3.2550 4.7385 solute 181 2.6533 3.3920 2.9044 solute 182 3.3025 2.8540 4.9016 solute 183 3.0205 3.8850 4.0505 solute 184 3.3025 2.8540 4.9016 solute 185 3.0205 3.8850 4.0505 solute 186 3.3025 2.8540 4.9016 solute 187 3.9912 4.1440 3.8925 solute 188 3.3025 2.8540 4.9016 solute 189 3.0352 2.6860 3.3152 solute 190 2.2260 4.7000 3.2588 solute 191 3.0352 2.6860 3.3152 solute 192 3.3025 2.8540 4.9016 solute 193 3.0205 3.8850 4.0505 solute 194 3.3025 2.8540 4.9016 solute 195 3.0205 3.8850 4.0505 solute 196 3.3025 2.8540 4.9016 solute 197 3.9912 4.1440 3.8925 solute 198 3.3025 2.8540 4.9016 solute 199 3.0352 2.6860 3.3152 solute 200 2.8836 2.9900 3.2180 solute 201 3.6491 3.4040 2.9894 solute 202 3.3025 2.8540 4.9016 solute 203 3.0205 3.8850 4.0505 solute 204 3.3025 2.8540 4.9016 solute 205 3.9912 4.1440 3.8925 solute 206 3.3025 2.8540 4.9016 solute 207 3.0352 2.6860 3.3152 solute 208 2.2260 4.7000 3.2588 solute 209 3.6491 3.4040 2.9894 solute 210 2.9301 4.5060 4.2118 solute 211 2.2260 4.7000 3.2588 solute 212 2.9089 2.8360 3.5214 solute 213 3.3025 2.8540 4.9016 solute 214 3.0205 3.8850 4.0505 solute 215 3.3025 2.8540 4.9016 solute 216 3.9912 4.1440 3.8925 solute 217 3.3025 2.8540 4.9016 solute 218 3.0352 2.6860 3.3152 solute 219 2.8836 2.9900 3.2180 solute 220 3.6491 3.4040 2.9894 solute 221 3.5062 3.3090 4.5360 solute 222 2.9089 2.8360 3.5214 solute 223 3.3967 3.2550 4.7385 solute 224 2.9835 3.3560 2.9616 solute 225 3.4243 3.4910 4.2676 solute 226 2.9089 2.8360 3.5214 solute 227 3.4243 3.4910 4.2676 solute 228 2.9089 2.8360 3.5214 solute 229 3.5062 3.3090 4.5360 solute 230 2.2886 2.0030 2.6260 solute 231 2.2260 4.7000 3.2588 solute 232 3.0352 2.6860 3.3152 solute 233 3.3967 3.2550 4.7385 solute 234 3.0389 3.1560 3.2065 solute 235 4.2668 3.7760 3.8331 solute 236 2.9835 3.3560 2.9616 solute 237 3.3991 2.8190 2.9337 solute 238 2.5740 2.7580 2.9054 solute 239 2.2260 4.7000 3.2588 solute 240 3.0352 2.6860 3.3152 solute 241 3.3967 3.2550 4.7385 solute 242 4.2668 3.7760 3.8331 solute 243 2.9835 3.3560 2.9616 solute 244 3.0556 2.9960 4.0320 solute 245 3.3025 2.8540 4.9016 solute 246 3.0352 2.6860 3.3152 solute 247 3.8585 3.7660 3.8448 solute 248 3.8585 3.7660 3.8448 solute 249 3.8585 3.7660 3.8448 solute 250 3.8585 3.7660 3.8448 solute 251 3.6017 4.0340 3.4613 solute 252 3.6017 4.0340 3.4613 solute 253 3.4243 3.4910 4.2676 solute 254 3.8585 3.7660 3.8448 solute 255 3.6017 4.0340 3.4613 solute 256 3.6017 4.0340 3.4613 solute 257 3.6017 4.0340 3.4613 solute 258 2.9059 2.6020 2.5726 solute 259 2.9059 2.6020 2.5726 solute 260 2.9089 2.8360 3.5214 solute 261 3.6017 4.0340 3.4613 solute 262 3.6017 4.0340 3.4613 solute 263 3.8585 3.7660 3.8448 solute 264 3.4243 3.4910 4.2676 solute 265 3.8585 3.7660 3.8448 solute 266 3.8585 3.7660 3.8448 solute 267 3.8585 3.7660 3.8448 solute 268 3.6017 4.0340 3.4613 solute 269 3.0020 2.6350 3.3763 solute 270 2.9835 3.3560 2.9616 solute 271 2.9059 2.6020 2.5726 solute 272 2.9089 2.8360 3.5214 solute 273 3.8585 3.7660 3.8448 solute 274 3.8585 3.7660 3.8448 solute 275 3.8585 3.7660 3.8448 solute 276 3.8585 3.7660 3.8448 solute 277 3.6017 4.0340 3.4613 solute 278 3.4243 3.4910 4.2676 solute 279 3.8585 3.7660 3.8448 solute 280 3.6017 4.0340 3.4613 solute 281 3.6017 4.0340 3.4613 solute 282 3.6017 4.0340 3.4613 solute 283 3.6017 4.0340 3.4613 solute 284 2.9089 2.8360 3.5214 solute 285 2.9835 3.3560 2.9616 solute 286 2.9059 2.6020 2.5726 solute 287 2.9089 2.8360 3.5214 solute 288 3.5062 3.3090 4.5360 solute 289 3.8585 3.7660 3.8448 solute 290 3.8585 3.7660 3.8448 solute 291 3.8585 3.7660 3.8448 solute 292 3.6017 4.0340 3.4613 solute 293 3.6017 4.0340 3.4613 solute 294 3.8585 3.7660 3.8448 solute 295 3.0556 2.9960 4.0320 solute 296 2.9835 3.3560 2.9616 solute 297 2.9059 2.6020 2.5726 solute 298 2.9835 3.3560 2.9616 solute 299 2.9089 2.8360 3.5214 solute 300 3.8585 3.7660 3.8448 solute 301 3.8585 3.7660 3.8448 solute 302 3.8585 3.7660 3.8448 solute 303 3.6017 4.0340 3.4613 solute 304 3.6017 4.0340 3.4613 solute 305 3.8585 3.7660 3.8448 solute 306 2.9089 2.8360 3.5214 solute 307 3.0020 2.6350 3.3763 solute 308 2.9835 3.3560 2.9616 solute 309 2.9835 3.3560 2.9616 solute 310 2.9059 2.6020 2.5726 solute 311 3.1684 3.1340 3.0999 solute 312 3.3967 3.2550 4.7385 solute 313 2.9089 2.8360 3.5214 solute 314 3.3025 2.8540 4.9016 solute 315 2.9089 2.8360 3.5214 solute 316 3.3967 3.2550 4.7385 solute 317 3.6491 3.4040 2.9894 solute 318 3.3967 3.2550 4.7385 solute 319 3.6491 3.4040 2.9894 solute 320 3.1684 3.1340 3.0999 solute 321 2.6533 3.3920 2.9044 solute 322 3.1684 3.1340 3.0999 solute 323 2.6533 3.3920 2.9044 solute 324 3.3025 2.8540 4.9016 solute 325 3.0205 3.8850 4.0505 solute 326 3.1684 3.1340 3.0999 solute 327 2.6533 3.3920 2.9044 solute 328 3.3967 3.2550 4.7385 solute 329 3.3967 3.2550 4.7385 solute 330 3.3967 3.2550 4.7385 solute 331 3.3025 2.8540 4.9016 solute 332 3.1684 3.1340 3.0999 solute 333 3.0205 3.8850 4.0505 solute 334 2.9089 2.8360 3.5214 solute 335 3.6491 3.4040 2.9894 solute 336 2.9089 2.8360 3.5214 solute 337 3.3025 2.8540 4.9016 solute 338 3.1684 3.1340 3.0999 solute 339 2.6533 3.3920 2.9044 solute 340 3.0205 3.8850 4.0505 solute 341 3.1684 3.1340 3.0999 solute 342 2.6533 3.3920 2.9044 solute 343 4.8697 4.3530 4.0816 solute 344 2.8010 3.1280 2.9814 solute 345 2.8010 3.1280 2.9814 solute 346 2.8010 3.1280 2.9814 solute 347 2.8010 3.1280 2.9814 solute 348 2.8010 3.1280 2.9814 solute 349 3.1243 2.9060 2.7947 solute 350 2.5740 2.7580 2.9054 solute 351 2.7880 2.7880 2.7377 solute 352 3.5320 3.5320 3.4626 solute 353 4.3060 4.3060 4.1973 solute 354 4.6200 4.6200 4.4904 solute 355 4.9980 4.9980 4.8384 solute 356 1.8800 1.8800 1.8800 solute 357 3.0150 3.0150 2.9912 solute 358 3.6670 3.6670 3.6336 solute 361 2.8100 2.8100 2.7868 solute 362 2.7710 2.7710 2.7217 solute 363 3.7200 3.7200 3.6256 solute 364 4.0210 4.0210 3.9079 solute 365 4.4960 4.4960 4.3458 ######################################## ## ## ## Biopolymer Atom Type Conversions ## ## ## ######################################## biotype 1 N "Glycine" 1 biotype 2 CA "Glycine" 2 biotype 3 C "Glycine" 3 biotype 4 HN "Glycine" 4 biotype 5 O "Glycine" 5 biotype 6 HA "Glycine" 6 biotype 7 N "Alanine" 7 biotype 8 CA "Alanine" 8 biotype 9 C "Alanine" 9 biotype 10 HN "Alanine" 10 biotype 11 O "Alanine" 11 biotype 12 HA "Alanine" 12 biotype 13 CB "Alanine" 13 biotype 14 HB "Alanine" 14 biotype 15 N "Valine" 7 biotype 16 CA "Valine" 8 biotype 17 C "Valine" 9 biotype 18 HN "Valine" 10 biotype 19 O "Valine" 11 biotype 20 HA "Valine" 12 biotype 21 CB "Valine" 15 biotype 22 HB "Valine" 16 biotype 23 CG1 "Valine" 17 biotype 24 HG1 "Valine" 18 biotype 25 CG2 "Valine" 17 biotype 26 HG2 "Valine" 18 biotype 27 N "Leucine" 7 biotype 28 CA "Leucine" 8 biotype 29 C "Leucine" 9 biotype 30 HN "Leucine" 10 biotype 31 O "Leucine" 11 biotype 32 HA "Leucine" 12 biotype 33 CB "Leucine" 19 biotype 34 HB "Leucine" 20 biotype 35 CG "Leucine" 21 biotype 36 HG "Leucine" 22 biotype 37 CD1 "Leucine" 23 biotype 38 HD1 "Leucine" 24 biotype 39 CD2 "Leucine" 23 biotype 40 HD2 "Leucine" 24 biotype 41 N "Isoleucine" 7 biotype 42 CA "Isoleucine" 8 biotype 43 C "Isoleucine" 9 biotype 44 HN "Isoleucine" 10 biotype 45 O "Isoleucine" 11 biotype 46 HA "Isoleucine" 12 biotype 47 CB "Isoleucine" 25 biotype 48 HB "Isoleucine" 26 biotype 49 CG1 "Isoleucine" 27 biotype 50 HG1 "Isoleucine" 28 biotype 51 CG2 "Isoleucine" 29 biotype 52 HG2 "Isoleucine" 30 biotype 53 CD "Isoleucine" 31 biotype 54 HD "Isoleucine" 32 biotype 55 N "Serine" 7 biotype 56 CA "Serine" 8 biotype 57 C "Serine" 9 biotype 58 HN "Serine" 10 biotype 59 O "Serine" 11 biotype 60 HA "Serine" 12 biotype 61 CB "Serine" 33 biotype 62 HB "Serine" 34 biotype 63 OG "Serine" 35 biotype 64 HG "Serine" 36 biotype 65 N "Threonine" 7 biotype 66 CA "Threonine" 8 biotype 67 C "Threonine" 9 biotype 68 HN "Threonine" 10 biotype 69 O "Threonine" 11 biotype 70 HA "Threonine" 12 biotype 71 CB "Threonine" 37 biotype 72 HB "Threonine" 38 biotype 73 OG1 "Threonine" 39 biotype 74 HG1 "Threonine" 40 biotype 75 CG2 "Threonine" 41 biotype 76 HG2 "Threonine" 42 biotype 77 N "Cysteine (SH)" 7 biotype 78 CA "Cysteine (SH)" 8 biotype 79 C "Cysteine (SH)" 9 biotype 80 HN "Cysteine (SH)" 10 biotype 81 O "Cysteine (SH)" 11 biotype 82 HA "Cysteine (SH)" 12 biotype 83 CB "Cysteine (SH)" 43 biotype 84 HB "Cysteine (SH)" 44 biotype 85 SG "Cysteine (SH)" 45 biotype 86 HG "Cysteine (SH)" 46 biotype 87 N "Cystine (SS)" 7 biotype 88 CA "Cystine (SS)" 8 biotype 89 C "Cystine (SS)" 9 biotype 90 HN "Cystine (SS)" 10 biotype 91 O "Cystine (SS)" 11 biotype 92 HA "Cystine (SS)" 12 biotype 93 CB "Cystine (SS)" 43 biotype 94 HB "Cystine (SS)" 44 biotype 95 SG "Cystine (SS)" 47 biotype 96 N "Cysteine (S-)" 7 biotype 97 CA "Cysteine (S-)" 48 biotype 98 C "Cysteine (S-)" 9 biotype 99 HN "Cysteine (S-)" 10 biotype 100 O "Cysteine (S-)" 11 biotype 101 HA "Cysteine (S-)" 12 biotype 102 CB "Cysteine (S-)" 43 biotype 103 HB "Cysteine (S-)" 44 biotype 104 SG "Cysteine (S-)" 49 biotype 105 N "Proline" 50 biotype 106 CA "Proline" 51 biotype 107 C "Proline" 52 biotype 108 O "Proline" 53 biotype 109 HA "Proline" 54 biotype 110 CB "Proline" 55 biotype 111 HB "Proline" 56 biotype 112 CG "Proline" 57 biotype 113 HG "Proline" 58 biotype 114 CD "Proline" 59 biotype 115 HD "Proline" 60 biotype 116 N "Phenylalanine" 7 biotype 117 CA "Phenylalanine" 8 biotype 118 C "Phenylalanine" 9 biotype 119 HN "Phenylalanine" 10 biotype 120 O "Phenylalanine" 11 biotype 121 HA "Phenylalanine" 12 biotype 122 CB "Phenylalanine" 61 biotype 123 HB "Phenylalanine" 62 biotype 124 CG "Phenylalanine" 63 biotype 125 CD "Phenylalanine" 64 biotype 126 HD "Phenylalanine" 65 biotype 127 CE "Phenylalanine" 66 biotype 128 HE "Phenylalanine" 67 biotype 129 CZ "Phenylalanine" 68 biotype 130 HZ "Phenylalanine" 69 biotype 131 N "Tyrosine" 7 biotype 132 CA "Tyrosine" 8 biotype 133 C "Tyrosine" 9 biotype 134 HN "Tyrosine" 10 biotype 135 O "Tyrosine" 11 biotype 136 HA "Tyrosine" 12 biotype 137 CB "Tyrosine" 70 biotype 138 HB "Tyrosine" 71 biotype 139 CG "Tyrosine" 72 biotype 140 CD "Tyrosine" 73 biotype 141 HD "Tyrosine" 74 biotype 142 CE "Tyrosine" 75 biotype 143 HE "Tyrosine" 76 biotype 144 CZ "Tyrosine" 77 biotype 145 OH "Tyrosine" 78 biotype 146 HH "Tyrosine" 79 biotype 147 N "Tyrosine (O-)" 7 biotype 148 CA "Tyrosine (O-)" 8 biotype 149 C "Tyrosine (O-)" 9 biotype 150 HN "Tyrosine (O-)" 10 biotype 151 O "Tyrosine (O-)" 11 biotype 152 HA "Tyrosine (O-)" 12 biotype 153 CB "Tyrosine (O-)" 80 biotype 154 HB "Tyrosine (O-)" 81 biotype 155 CG "Tyrosine (O-)" 82 biotype 156 CD "Tyrosine (O-)" 83 biotype 157 HD "Tyrosine (O-)" 84 biotype 158 CE "Tyrosine (O-)" 85 biotype 159 HE "Tyrosine (O-)" 86 biotype 160 CZ "Tyrosine (O-)" 87 biotype 161 OH "Tyrosine (O-)" 88 biotype 162 N "Tryptophan" 7 biotype 163 CA "Tryptophan" 8 biotype 164 C "Tryptophan" 9 biotype 165 HN "Tryptophan" 10 biotype 166 O "Tryptophan" 11 biotype 167 HA "Tryptophan" 12 biotype 168 CB "Tryptophan" 89 biotype 169 HB "Tryptophan" 90 biotype 170 CG "Tryptophan" 91 biotype 171 CD1 "Tryptophan" 92 biotype 172 HD1 "Tryptophan" 93 biotype 173 CD2 "Tryptophan" 94 biotype 174 NE1 "Tryptophan" 95 biotype 175 HE1 "Tryptophan" 96 biotype 176 CE2 "Tryptophan" 97 biotype 177 CE3 "Tryptophan" 98 biotype 178 HE3 "Tryptophan" 99 biotype 179 CZ2 "Tryptophan" 100 biotype 180 HZ2 "Tryptophan" 101 biotype 181 CZ3 "Tryptophan" 102 biotype 182 HZ3 "Tryptophan" 103 biotype 183 CH2 "Tryptophan" 104 biotype 184 HH2 "Tryptophan" 105 biotype 185 N "Histidine (+)" 7 biotype 186 CA "Histidine (+)" 8 biotype 187 C "Histidine (+)" 9 biotype 188 HN "Histidine (+)" 10 biotype 189 O "Histidine (+)" 11 biotype 190 HA "Histidine (+)" 12 biotype 191 CB "Histidine (+)" 106 biotype 192 HB "Histidine (+)" 107 biotype 193 CG "Histidine (+)" 108 biotype 194 ND1 "Histidine (+)" 109 biotype 195 HD1 "Histidine (+)" 110 biotype 196 CD2 "Histidine (+)" 111 biotype 197 HD2 "Histidine (+)" 112 biotype 198 CE1 "Histidine (+)" 113 biotype 199 HE1 "Histidine (+)" 114 biotype 200 NE2 "Histidine (+)" 115 biotype 201 HE2 "Histidine (+)" 116 biotype 202 N "Histidine (HD)" 7 biotype 203 CA "Histidine (HD)" 8 biotype 204 C "Histidine (HD)" 9 biotype 205 HN "Histidine (HD)" 10 biotype 206 O "Histidine (HD)" 11 biotype 207 HA "Histidine (HD)" 12 biotype 208 CB "Histidine (HD)" 117 biotype 209 HB "Histidine (HD)" 118 biotype 210 CG "Histidine (HD)" 119 biotype 211 ND1 "Histidine (HD)" 120 biotype 212 HD1 "Histidine (HD)" 121 biotype 213 CD2 "Histidine (HD)" 122 biotype 214 HD2 "Histidine (HD)" 123 biotype 215 CE1 "Histidine (HD)" 124 biotype 216 HE1 "Histidine (HD)" 125 biotype 217 NE2 "Histidine (HD)" 126 biotype 218 N "Histidine (HE)" 7 biotype 219 CA "Histidine (HE)" 8 biotype 220 C "Histidine (HE)" 9 biotype 221 HN "Histidine (HE)" 10 biotype 222 O "Histidine (HE)" 11 biotype 223 HA "Histidine (HE)" 12 biotype 224 CB "Histidine (HE)" 127 biotype 225 HB "Histidine (HE)" 128 biotype 226 CG "Histidine (HE)" 129 biotype 227 ND1 "Histidine (HE)" 130 biotype 228 CD2 "Histidine (HE)" 131 biotype 229 HD2 "Histidine (HE)" 132 biotype 230 CE1 "Histidine (HE)" 133 biotype 231 HE1 "Histidine (HE)" 134 biotype 232 NE2 "Histidine (HE)" 135 biotype 233 HE2 "Histidine (HE)" 136 biotype 234 N "Aspartic Acid" 7 biotype 235 CA "Aspartic Acid" 8 biotype 236 C "Aspartic Acid" 9 biotype 237 HN "Aspartic Acid" 10 biotype 238 O "Aspartic Acid" 11 biotype 239 HA "Aspartic Acid" 12 biotype 240 CB "Aspartic Acid" 137 biotype 241 HB "Aspartic Acid" 138 biotype 242 CG "Aspartic Acid" 139 biotype 243 OD "Aspartic Acid" 140 biotype 244 N "Aspartic Acid (COOH)" 7 biotype 245 CA "Aspartic Acid (COOH)" 8 biotype 246 C "Aspartic Acid (COOH)" 9 biotype 247 HN "Aspartic Acid (COOH)" 10 biotype 248 O "Aspartic Acid (COOH)" 11 biotype 249 HA "Aspartic Acid (COOH)" 12 biotype 250 CB "Aspartic Acid (COOH)" 141 biotype 251 HB "Aspartic Acid (COOH)" 142 biotype 252 CG "Aspartic Acid (COOH)" 143 biotype 253 OD1 "Aspartic Acid (COOH)" 144 biotype 254 OD2 "Aspartic Acid (COOH)" 145 biotype 255 HD2 "Aspartic Acid (COOH)" 146 biotype 256 N "Asparagine" 7 biotype 257 CA "Asparagine" 8 biotype 258 C "Asparagine" 9 biotype 259 HN "Asparagine" 10 biotype 260 O "Asparagine" 11 biotype 261 HA "Asparagine" 12 biotype 262 CB "Asparagine" 147 biotype 263 HB "Asparagine" 148 biotype 264 CG "Asparagine" 149 biotype 265 OD1 "Asparagine" 150 biotype 266 ND2 "Asparagine" 151 biotype 267 HD2 "Asparagine" 152 biotype 268 N "Glutamic Acid" 7 biotype 269 CA "Glutamic Acid" 8 biotype 270 C "Glutamic Acid" 9 biotype 271 HN "Glutamic Acid" 10 biotype 272 O "Glutamic Acid" 11 biotype 273 HA "Glutamic Acid" 12 biotype 274 CB "Glutamic Acid" 153 biotype 275 HB "Glutamic Acid" 154 biotype 276 CG "Glutamic Acid" 155 biotype 277 HG "Glutamic Acid" 156 biotype 278 CD "Glutamic Acid" 157 biotype 279 OE "Glutamic Acid" 158 biotype 280 N "Glutamic Acid (COOH)" 7 biotype 281 CA "Glutamic Acid (COOH)" 8 biotype 282 C "Glutamic Acid (COOH)" 9 biotype 283 HN "Glutamic Acid (COOH)" 10 biotype 284 O "Glutamic Acid (COOH)" 11 biotype 285 HA "Glutamic Acid (COOH)" 12 biotype 286 CB "Glutamic Acid (COOH)" 159 biotype 287 HB "Glutamic Acid (COOH)" 160 biotype 288 CG "Glutamic Acid (COOH)" 161 biotype 289 HG "Glutamic Acid (COOH)" 162 biotype 290 CD "Glutamic Acid (COOH)" 163 biotype 291 OE1 "Glutamic Acid (COOH)" 164 biotype 292 OE2 "Glutamic Acid (COOH)" 165 biotype 293 HE2 "Glutamic Acid (COOH)" 166 biotype 294 N "Glutamine" 7 biotype 295 CA "Glutamine" 8 biotype 296 C "Glutamine" 9 biotype 297 HN "Glutamine" 10 biotype 298 O "Glutamine" 11 biotype 299 HA "Glutamine" 12 biotype 300 CB "Glutamine" 167 biotype 301 HB "Glutamine" 168 biotype 302 CG "Glutamine" 169 biotype 303 HG "Glutamine" 170 biotype 304 CD "Glutamine" 171 biotype 305 OE1 "Glutamine" 172 biotype 306 NE2 "Glutamine" 173 biotype 307 HE2 "Glutamine" 174 biotype 308 N "Methionine" 7 biotype 309 CA "Methionine" 8 biotype 310 C "Methionine" 9 biotype 311 HN "Methionine" 10 biotype 312 O "Methionine" 11 biotype 313 HA "Methionine" 12 biotype 314 CB "Methionine" 175 biotype 315 HB "Methionine" 176 biotype 316 CG "Methionine" 177 biotype 317 HG "Methionine" 178 biotype 318 SD "Methionine" 179 biotype 319 CE "Methionine" 180 biotype 320 HE "Methionine" 181 biotype 321 N "Lysine" 7 biotype 322 CA "Lysine" 8 biotype 323 C "Lysine" 9 biotype 324 HN "Lysine" 10 biotype 325 O "Lysine" 11 biotype 326 HA "Lysine" 12 biotype 327 CB "Lysine" 182 biotype 328 HB "Lysine" 183 biotype 329 CG "Lysine" 184 biotype 330 HG "Lysine" 185 biotype 331 CD "Lysine" 186 biotype 332 HD "Lysine" 187 biotype 333 CE "Lysine" 188 biotype 334 HE "Lysine" 189 biotype 335 NZ "Lysine" 190 biotype 336 HZ "Lysine" 191 biotype 337 N "Lysine (NH2)" 7 biotype 338 CA "Lysine (NH2)" 8 biotype 339 C "Lysine (NH2)" 9 biotype 340 HN "Lysine (NH2)" 10 biotype 341 O "Lysine (NH2)" 11 biotype 342 HA "Lysine (NH2)" 12 biotype 343 CB "Lysine (NH2)" 192 biotype 344 HB "Lysine (NH2)" 193 biotype 345 CG "Lysine (NH2)" 194 biotype 346 HG "Lysine (NH2)" 195 biotype 347 CD "Lysine (NH2)" 196 biotype 348 HD "Lysine (NH2)" 197 biotype 349 CE "Lysine (NH2)" 198 biotype 350 HE "Lysine (NH2)" 199 biotype 351 NZ "Lysine (NH2)" 200 biotype 352 HZ "Lysine (NH2)" 201 biotype 353 N "Arginine" 7 biotype 354 CA "Arginine" 8 biotype 355 C "Arginine" 9 biotype 356 HN "Arginine" 10 biotype 357 O "Arginine" 11 biotype 358 HA "Arginine" 12 biotype 359 CB "Arginine" 202 biotype 360 HB "Arginine" 203 biotype 361 CG "Arginine" 204 biotype 362 HG "Arginine" 205 biotype 363 CD "Arginine" 206 biotype 364 HD "Arginine" 207 biotype 365 NE "Arginine" 208 biotype 366 HE "Arginine" 209 biotype 367 CZ "Arginine" 210 biotype 368 NH "Arginine" 211 biotype 369 HH "Arginine" 212 biotype 370 N "Ornithine" 7 biotype 371 CA "Ornithine" 8 biotype 372 C "Ornithine" 9 biotype 373 HN "Ornithine" 10 biotype 374 O "Ornithine" 11 biotype 375 HA "Ornithine" 12 biotype 376 CB "Ornithine" 213 biotype 377 HB "Ornithine" 214 biotype 378 CG "Ornithine" 215 biotype 379 HG "Ornithine" 216 biotype 380 CD "Ornithine" 217 biotype 381 HD "Ornithine" 218 biotype 382 NE "Ornithine" 219 biotype 383 HE "Ornithine" 220 biotype 384 N "MethylAlanine (AIB)" -1 biotype 385 CA "MethylAlanine (AIB)" -1 biotype 386 C "MethylAlanine (AIB)" -1 biotype 387 HN "MethylAlanine (AIB)" -1 biotype 388 O "MethylAlanine (AIB)" -1 biotype 389 CB "MethylAlanine (AIB)" -1 biotype 390 HB "MethylAlanine (AIB)" -1 biotype 391 N "Pyroglutamic Acid" -1 biotype 392 CA "Pyroglutamic Acid" -1 biotype 393 C "Pyroglutamic Acid" -1 biotype 394 HN "Pyroglutamic Acid" -1 biotype 395 O "Pyroglutamic Acid" -1 biotype 396 HA "Pyroglutamic Acid" -1 biotype 397 CB "Pyroglutamic Acid" -1 biotype 398 HB "Pyroglutamic Acid" -1 biotype 399 CG "Pyroglutamic Acid" -1 biotype 400 HG "Pyroglutamic Acid" -1 biotype 401 CD "Pyroglutamic Acid" -1 biotype 402 OE "Pyroglutamic Acid" -1 biotype 403 N "N-Terminal GLY" 231 biotype 404 CA "N-Terminal GLY" 2 biotype 405 C "N-Terminal GLY" 3 biotype 406 HN "N-Terminal GLY" 232 biotype 407 O "N-Terminal GLY" 5 biotype 408 HA "N-Terminal GLY" 6 biotype 409 N "N-Terminal ALA" 231 biotype 410 CA "N-Terminal ALA" 8 biotype 411 C "N-Terminal ALA" 9 biotype 412 HN "N-Terminal ALA" 232 biotype 413 O "N-Terminal ALA" 11 biotype 414 HA "N-Terminal ALA" 12 biotype 415 N "N-Terminal VAL" 231 biotype 416 CA "N-Terminal VAL" 8 biotype 417 C "N-Terminal VAL" 9 biotype 418 HN "N-Terminal VAL" 232 biotype 419 O "N-Terminal VAL" 11 biotype 420 HA "N-Terminal VAL" 12 biotype 421 N "N-Terminal LEU" 231 biotype 422 CA "N-Terminal LEU" 8 biotype 423 C "N-Terminal LEU" 9 biotype 424 HN "N-Terminal LEU" 232 biotype 425 O "N-Terminal LEU" 11 biotype 426 HA "N-Terminal LEU" 12 biotype 427 N "N-Terminal ILE" 231 biotype 428 CA "N-Terminal ILE" 8 biotype 429 C "N-Terminal ILE" 9 biotype 430 HN "N-Terminal ILE" 232 biotype 431 O "N-Terminal ILE" 11 biotype 432 HA "N-Terminal ILE" 12 biotype 433 N "N-Terminal SER" 231 biotype 434 CA "N-Terminal SER" 8 biotype 435 C "N-Terminal SER" 9 biotype 436 HN "N-Terminal SER" 232 biotype 437 O "N-Terminal SER" 11 biotype 438 HA "N-Terminal SER" 12 biotype 439 N "N-Terminal THR" 231 biotype 440 CA "N-Terminal THR" 8 biotype 441 C "N-Terminal THR" 9 biotype 442 HN "N-Terminal THR" 232 biotype 443 O "N-Terminal THR" 11 biotype 444 HA "N-Terminal THR" 12 biotype 445 N "N-Terminal CYS (SH)" 231 biotype 446 CA "N-Terminal CYS (SH)" 8 biotype 447 C "N-Terminal CYS (SH)" 9 biotype 448 HN "N-Terminal CYS (SH)" 232 biotype 449 O "N-Terminal CYS (SH)" 11 biotype 450 HA "N-Terminal CYS (SH)" 12 biotype 451 N "N-Terminal CYX (SS)" 231 biotype 452 CA "N-Terminal CYX (SS)" 8 biotype 453 C "N-Terminal CYX (SS)" 9 biotype 454 HN "N-Terminal CYX (SS)" 232 biotype 455 O "N-Terminal CYX (SS)" 11 biotype 456 HA "N-Terminal CYX (SS)" 12 biotype 457 N "N-Terminal CYD (S-)" 231 biotype 458 CA "N-Terminal CYD (S-)" 48 biotype 459 C "N-Terminal CYD (S-)" 9 biotype 460 HN "N-Terminal CYD (S-)" 232 biotype 461 O "N-Terminal CYD (S-)" 11 biotype 462 HA "N-Terminal CYD (S-)" 12 biotype 463 N "N-Terminal PRO" 239 biotype 464 CA "N-Terminal PRO" 241 biotype 465 C "N-Terminal PRO" 242 biotype 466 HN "N-Terminal PRO" 240 biotype 467 O "N-Terminal PRO" 243 biotype 468 HA "N-Terminal PRO" 244 biotype 469 CD "N-Terminal PRO" 245 biotype 470 HD "N-Terminal PRO" 246 biotype 471 N "N-Terminal PHE" 231 biotype 472 CA "N-Terminal PHE" 8 biotype 473 C "N-Terminal PHE" 9 biotype 474 HN "N-Terminal PHE" 232 biotype 475 O "N-Terminal PHE" 11 biotype 476 HA "N-Terminal PHE" 12 biotype 477 N "N-Terminal TYR" 231 biotype 478 CA "N-Terminal TYR" 8 biotype 479 C "N-Terminal TYR" 9 biotype 480 HN "N-Terminal TYR" 232 biotype 481 O "N-Terminal TYR" 11 biotype 482 HA "N-Terminal TYR" 12 biotype 483 N "N-Terminal TYD (O-)" 231 biotype 484 CA "N-Terminal TYD (O-)" 8 biotype 485 C "N-Terminal TYD (O-)" 9 biotype 486 HN "N-Terminal TYD (O-)" 232 biotype 487 O "N-Terminal TYD (O-)" 11 biotype 488 HA "N-Terminal TYD (O-)" 12 biotype 489 N "N-Terminal TRP" 231 biotype 490 CA "N-Terminal TRP" 8 biotype 491 C "N-Terminal TRP" 9 biotype 492 HN "N-Terminal TRP" 232 biotype 493 O "N-Terminal TRP" 11 biotype 494 HA "N-Terminal TRP" 12 biotype 495 N "N-Terminal HIS (+)" 231 biotype 496 CA "N-Terminal HIS (+)" 8 biotype 497 C "N-Terminal HIS (+)" 9 biotype 498 HN "N-Terminal HIS (+)" 232 biotype 499 O "N-Terminal HIS (+)" 11 biotype 500 HA "N-Terminal HIS (+)" 12 biotype 501 N "N-Terminal HIS (HD)" 231 biotype 502 CA "N-Terminal HIS (HD)" 8 biotype 503 C "N-Terminal HIS (HD)" 9 biotype 504 HN "N-Terminal HIS (HD)" 232 biotype 505 O "N-Terminal HIS (HD)" 11 biotype 506 HA "N-Terminal HIS (HD)" 12 biotype 507 N "N-Terminal HIS (HE)" 231 biotype 508 CA "N-Terminal HIS (HE)" 8 biotype 509 C "N-Terminal HIS (HE)" 9 biotype 510 HN "N-Terminal HIS (HE)" 232 biotype 511 O "N-Terminal HIS (HE)" 11 biotype 512 HA "N-Terminal HIS (HE)" 12 biotype 513 N "N-Terminal ASP" 231 biotype 514 CA "N-Terminal ASP" 8 biotype 515 C "N-Terminal ASP" 9 biotype 516 HN "N-Terminal ASP" 232 biotype 517 O "N-Terminal ASP" 11 biotype 518 HA "N-Terminal ASP" 12 biotype 519 N "N-Terminal ASH (COOH)" 231 biotype 520 CA "N-Terminal ASH (COOH)" 8 biotype 521 C "N-Terminal ASH (COOH)" 9 biotype 522 HN "N-Terminal ASH (COOH)" 232 biotype 523 O "N-Terminal ASH (COOH)" 11 biotype 524 HA "N-Terminal ASH (COOH)" 12 biotype 525 N "N-Terminal ASN" 231 biotype 526 CA "N-Terminal ASN" 8 biotype 527 C "N-Terminal ASN" 9 biotype 528 HN "N-Terminal ASN" 232 biotype 529 O "N-Terminal ASN" 11 biotype 530 HA "N-Terminal ASN" 12 biotype 531 N "N-Terminal GLU" 231 biotype 532 CA "N-Terminal GLU" 8 biotype 533 C "N-Terminal GLU" 9 biotype 534 HN "N-Terminal GLU" 232 biotype 535 O "N-Terminal GLU" 11 biotype 536 HA "N-Terminal GLU" 12 biotype 537 N "N-Terminal GLH (COOH)" 231 biotype 538 CA "N-Terminal GLH (COOH)" 8 biotype 539 C "N-Terminal GLH (COOH)" 9 biotype 540 HN "N-Terminal GLH (COOH)" 232 biotype 541 O "N-Terminal GLH (COOH)" 11 biotype 542 HA "N-Terminal GLH (COOH)" 12 biotype 543 N "N-Terminal GLN" 231 biotype 544 CA "N-Terminal GLN" 8 biotype 545 C "N-Terminal GLN" 9 biotype 546 HN "N-Terminal GLN" 232 biotype 547 O "N-Terminal GLN" 11 biotype 548 HA "N-Terminal GLN" 12 biotype 549 N "N-Terminal MET" 231 biotype 550 CA "N-Terminal MET" 8 biotype 551 C "N-Terminal MET" 9 biotype 552 HN "N-Terminal MET" 232 biotype 553 O "N-Terminal MET" 11 biotype 554 HA "N-Terminal MET" 12 biotype 555 N "N-Terminal LYS" 231 biotype 556 CA "N-Terminal LYS" 8 biotype 557 C "N-Terminal LYS" 9 biotype 558 HN "N-Terminal LYS" 232 biotype 559 O "N-Terminal LYS" 11 biotype 560 HA "N-Terminal LYS" 12 biotype 561 N "N-Terminal LYD (NH2)" 231 biotype 562 CA "N-Terminal LYD (NH2)" 8 biotype 563 C "N-Terminal LYD (NH2)" 9 biotype 564 HN "N-Terminal LYD (NH2)" 232 biotype 565 O "N-Terminal LYD (NH2)" 11 biotype 566 HA "N-Terminal LYD (NH2)" 12 biotype 567 N "N-Terminal ARG" 231 biotype 568 CA "N-Terminal ARG" 8 biotype 569 C "N-Terminal ARG" 9 biotype 570 HN "N-Terminal ARG" 232 biotype 571 O "N-Terminal ARG" 11 biotype 572 HA "N-Terminal ARG" 12 biotype 573 N "N-Terminal ORN" 231 biotype 574 CA "N-Terminal ORN" 8 biotype 575 C "N-Terminal ORN" 9 biotype 576 HN "N-Terminal ORN" 232 biotype 577 O "N-Terminal ORN" 11 biotype 578 HA "N-Terminal ORN" 12 biotype 579 N "N-Terminal AIB" -1 biotype 580 CA "N-Terminal AIB" -1 biotype 581 C "N-Terminal AIB" -1 biotype 582 HN "N-Terminal AIB" -1 biotype 583 O "N-Terminal AIB" -1 biotype 584 N "C-Terminal GLY" 1 biotype 585 CA "C-Terminal GLY" 2 biotype 586 C "C-Terminal GLY" 233 biotype 587 HN "C-Terminal GLY" 4 biotype 588 OXT "C-Terminal GLY" 234 biotype 589 HA "C-Terminal GLY" 6 biotype 590 N "C-Terminal ALA" 7 biotype 591 CA "C-Terminal ALA" 8 biotype 592 C "C-Terminal ALA" 233 biotype 593 HN "C-Terminal ALA" 10 biotype 594 OXT "C-Terminal ALA" 234 biotype 595 HA "C-Terminal ALA" 12 biotype 596 N "C-Terminal VAL" 7 biotype 597 CA "C-Terminal VAL" 8 biotype 598 C "C-Terminal VAL" 233 biotype 599 HN "C-Terminal VAL" 10 biotype 600 OXT "C-Terminal VAL" 234 biotype 601 HA "C-Terminal VAL" 12 biotype 602 N "C-Terminal LEU" 7 biotype 603 CA "C-Terminal LEU" 8 biotype 604 C "C-Terminal LEU" 233 biotype 605 HN "C-Terminal LEU" 10 biotype 606 OXT "C-Terminal LEU" 234 biotype 607 HA "C-Terminal LEU" 12 biotype 608 N "C-Terminal ILE" 7 biotype 609 CA "C-Terminal ILE" 8 biotype 610 C "C-Terminal ILE" 233 biotype 611 HN "C-Terminal ILE" 10 biotype 612 OXT "C-Terminal ILE" 234 biotype 613 HA "C-Terminal ILE" 12 biotype 614 N "C-Terminal SER" 7 biotype 615 CA "C-Terminal SER" 8 biotype 616 C "C-Terminal SER" 233 biotype 617 HN "C-Terminal SER" 10 biotype 618 OXT "C-Terminal SER" 234 biotype 619 HA "C-Terminal SER" 12 biotype 620 N "C-Terminal THR" 7 biotype 621 CA "C-Terminal THR" 8 biotype 622 C "C-Terminal THR" 233 biotype 623 HN "C-Terminal THR" 10 biotype 624 OXT "C-Terminal THR" 234 biotype 625 HA "C-Terminal THR" 12 biotype 626 N "C-Terminal CYS (SH)" 7 biotype 627 CA "C-Terminal CYS (SH)" 8 biotype 628 C "C-Terminal CYS (SH)" 233 biotype 629 HN "C-Terminal CYS (SH)" 10 biotype 630 OXT "C-Terminal CYS (SH)" 234 biotype 631 HA "C-Terminal CYS (SH)" 12 biotype 632 N "C-Terminal CYX (SS)" 7 biotype 633 CA "C-Terminal CYX (SS)" 8 biotype 634 C "C-Terminal CYX (SS)" 233 biotype 635 HN "C-Terminal CYX (SS)" 10 biotype 636 OXT "C-Terminal CYX (SS)" 234 biotype 637 HA "C-Terminal CYX (SS)" 12 biotype 638 N "C-Terminal CYD (S-)" 7 biotype 639 CA "C-Terminal CYD (S-)" 48 biotype 640 C "C-Terminal CYD (S-)" 233 biotype 641 HN "C-Terminal CYD (S-)" 10 biotype 642 OXT "C-Terminal CYD (S-)" 234 biotype 643 HA "C-Terminal CYD (S-)" 12 biotype 644 N "C-Terminal PRO" 50 biotype 645 CA "C-Terminal PRO" 51 biotype 646 C "C-Terminal PRO" 233 biotype 647 OXT "C-Terminal PRO" 234 biotype 648 HA "C-Terminal PRO" 54 biotype 649 N "C-Terminal PHE" 7 biotype 650 CA "C-Terminal PHE" 8 biotype 651 C "C-Terminal PHE" 233 biotype 652 HN "C-Terminal PHE" 10 biotype 653 OXT "C-Terminal PHE" 234 biotype 654 HA "C-Terminal PHE" 12 biotype 655 N "C-Terminal TYR" 7 biotype 656 CA "C-Terminal TYR" 8 biotype 657 C "C-Terminal TYR" 233 biotype 658 HN "C-Terminal TYR" 10 biotype 659 OXT "C-Terminal TYR" 234 biotype 660 HA "C-Terminal TYR" 12 biotype 661 N "C-Terminal TYD (O-)" 7 biotype 662 CA "C-Terminal TYD (O-)" 8 biotype 663 C "C-Terminal TYD (O-)" 233 biotype 664 HN "C-Terminal TYD (O-)" 10 biotype 665 OXT "C-Terminal TYD (O-)" 234 biotype 666 HA "C-Terminal TYD (O-)" 12 biotype 667 N "C-Terminal TRP" 7 biotype 668 CA "C-Terminal TRP" 8 biotype 669 C "C-Terminal TRP" 233 biotype 670 HN "C-Terminal TRP" 10 biotype 671 OXT "C-Terminal TRP" 234 biotype 672 HA "C-Terminal TRP" 12 biotype 673 N "C-Terminal HIS (+)" 7 biotype 674 CA "C-Terminal HIS (+)" 8 biotype 675 C "C-Terminal HIS (+)" 233 biotype 676 HN "C-Terminal HIS (+)" 10 biotype 677 OXT "C-Terminal HIS (+)" 234 biotype 678 HA "C-Terminal HIS (+)" 12 biotype 679 N "C-Terminal HIS (HD)" 7 biotype 680 CA "C-Terminal HIS (HD)" 8 biotype 681 C "C-Terminal HIS (HD)" 233 biotype 682 HN "C-Terminal HIS (HD)" 10 biotype 683 OXT "C-Terminal HIS (HD)" 234 biotype 684 HA "C-Terminal HIS (HD)" 12 biotype 685 N "C-Terminal HIS (HE)" 7 biotype 686 CA "C-Terminal HIS (HE)" 8 biotype 687 C "C-Terminal HIS (HE)" 233 biotype 688 HN "C-Terminal HIS (HE)" 10 biotype 689 OXT "C-Terminal HIS (HE)" 234 biotype 690 HA "C-Terminal HIS (HE)" 12 biotype 691 N "C-Terminal ASP" 7 biotype 692 CA "C-Terminal ASP" 8 biotype 693 C "C-Terminal ASP" 233 biotype 694 HN "C-Terminal ASP" 10 biotype 695 OXT "C-Terminal ASP" 234 biotype 696 HA "C-Terminal ASP" 12 biotype 697 N "C-Terminal ASH (COOH)" 7 biotype 698 CA "C-Terminal ASH (COOH)" 8 biotype 699 C "C-Terminal ASH (COOH)" 233 biotype 700 HN "C-Terminal ASH (COOH)" 10 biotype 701 OXT "C-Terminal ASH (COOH)" 234 biotype 702 HA "C-Terminal ASH (COOH)" 12 biotype 703 N "C-Terminal ASN" 7 biotype 704 CA "C-Terminal ASN" 8 biotype 705 C "C-Terminal ASN" 233 biotype 706 HN "C-Terminal ASN" 10 biotype 707 OXT "C-Terminal ASN" 234 biotype 708 HA "C-Terminal ASN" 12 biotype 709 N "C-Terminal GLU" 7 biotype 710 CA "C-Terminal GLU" 8 biotype 711 C "C-Terminal GLU" 233 biotype 712 HN "C-Terminal GLU" 10 biotype 713 OXT "C-Terminal GLU" 234 biotype 714 HA "C-Terminal GLU" 12 biotype 715 N "C-Terminal GLH (COOH)" 7 biotype 716 CA "C-Terminal GLH (COOH)" 8 biotype 717 C "C-Terminal GLH (COOH)" 233 biotype 718 HN "C-Terminal GLH (COOH)" 10 biotype 719 OXT "C-Terminal GLH (COOH)" 234 biotype 720 HA "C-Terminal GLH (COOH)" 12 biotype 721 N "C-Terminal GLN" 7 biotype 722 CA "C-Terminal GLN" 8 biotype 723 C "C-Terminal GLN" 233 biotype 724 HN "C-Terminal GLN" 10 biotype 725 OXT "C-Terminal GLN" 234 biotype 726 HA "C-Terminal GLN" 12 biotype 727 N "C-Terminal MET" 7 biotype 728 CA "C-Terminal MET" 8 biotype 729 C "C-Terminal MET" 233 biotype 730 HN "C-Terminal MET" 10 biotype 731 OXT "C-Terminal MET" 234 biotype 732 HA "C-Terminal MET" 12 biotype 733 N "C-Terminal LYS" 7 biotype 734 CA "C-Terminal LYS" 8 biotype 735 C "C-Terminal LYS" 233 biotype 736 HN "C-Terminal LYS" 10 biotype 737 OXT "C-Terminal LYS" 234 biotype 738 HA "C-Terminal LYS" 12 biotype 739 N "C-Terminal LYD (NH2)" 7 biotype 740 CA "C-Terminal LYD (NH2)" 8 biotype 741 C "C-Terminal LYD (NH2)" 233 biotype 742 HN "C-Terminal LYD (NH2)" 10 biotype 743 OXT "C-Terminal LYD (NH2)" 234 biotype 744 HA "C-Terminal LYD (NH2)" 12 biotype 745 N "C-Terminal ARG" 7 biotype 746 CA "C-Terminal ARG" 8 biotype 747 C "C-Terminal ARG" 233 biotype 748 HN "C-Terminal ARG" 10 biotype 749 OXT "C-Terminal ARG" 234 biotype 750 HA "C-Terminal ARG" 12 biotype 751 N "C-Terminal ORN" 7 biotype 752 CA "C-Terminal ORN" 8 biotype 753 C "C-Terminal ORN" 233 biotype 754 HN "C-Terminal ORN" 10 biotype 755 OXT "C-Terminal ORN" 234 biotype 756 HA "C-Terminal ORN" 12 biotype 757 N "C-Terminal AIB" -1 biotype 758 CA "C-Terminal AIB" -1 biotype 759 C "C-Terminal AIB" -1 biotype 760 HN "C-Terminal AIB" -1 biotype 761 OXT "C-Terminal AIB" -1 biotype 762 N "Deprotonated N-Terminus" -1 biotype 763 H "Deprotonated N-Terminus" -1 biotype 764 C "Formyl N-Terminus" -1 biotype 765 H "Formyl N-Terminus" -1 biotype 766 O "Formyl N-Terminus" -1 biotype 767 CH3 "Acetyl N-Terminus" 221 biotype 768 H "Acetyl N-Terminus" 222 biotype 769 C "Acetyl N-Terminus" 223 biotype 770 O "Acetyl N-Terminus" 224 biotype 771 C "Protonated C-Terminus" 235 biotype 772 O "Protonated C-Terminus" 236 biotype 773 OH "Protonated C-Terminus" 237 biotype 774 HO "Protonated C-Terminus" 238 biotype 775 N "Amide C-Terminus" 225 biotype 776 HN "Amide C-Terminus" 226 biotype 777 N "N-MeAmide C-Terminus" 227 biotype 778 HN "N-MeAmide C-Terminus" 228 biotype 779 CH3 "N-MeAmide C-Terminus" 229 biotype 780 H "N-MeAmide C-Terminus" 230 biotype 1001 O5* "Adenosine" 326 biotype 1002 C5* "Adenosine" 324 biotype 1003 H5* "Adenosine" 325 biotype 1004 H5* "Adenosine" 325 biotype 1005 C4* "Adenosine" 312 biotype 1006 H4* "Adenosine" 313 biotype 1007 O4* "Adenosine" 311 biotype 1008 C1* "Adenosine" 314 biotype 1009 H1* "Adenosine" 315 biotype 1010 C3* "Adenosine" 318 biotype 1011 H3* "Adenosine" 319 biotype 1012 C2* "Adenosine" 316 biotype 1013 H2* "Adenosine" 317 biotype 1014 O2* "Adenosine" 320 biotype 1015 HO* "Adenosine" 321 biotype 1016 O3* "Adenosine" 322 biotype 1017 N9 "Adenosine" 251 biotype 1018 C4 "Adenosine" 247 biotype 1019 C5 "Adenosine" 250 biotype 1020 N7 "Adenosine" 255 biotype 1021 C8 "Adenosine" 248 biotype 1022 N3 "Adenosine" 256 biotype 1023 C2 "Adenosine" 254 biotype 1024 N1 "Adenosine" 257 biotype 1025 C6 "Adenosine" 249 biotype 1026 H2 "Adenosine" 259 biotype 1027 N6 "Adenosine" 253 biotype 1028 H61 "Adenosine" 260 biotype 1029 H62 "Adenosine" 260 biotype 1030 H8 "Adenosine" 258 biotype 1031 O5* "Guanosine" 326 biotype 1032 C5* "Guanosine" 324 biotype 1033 H5* "Guanosine" 325 biotype 1034 H5* "Guanosine" 325 biotype 1035 C4* "Guanosine" 312 biotype 1036 H4* "Guanosine" 313 biotype 1037 O4* "Guanosine" 311 biotype 1038 C1* "Guanosine" 314 biotype 1039 H1* "Guanosine" 315 biotype 1040 C3* "Guanosine" 318 biotype 1041 H3* "Guanosine" 319 biotype 1042 C2* "Guanosine" 316 biotype 1043 H2* "Guanosine" 317 biotype 1044 O2* "Guanosine" 320 biotype 1045 HO* "Guanosine" 321 biotype 1046 O3* "Guanosine" 322 biotype 1047 N9 "Guanosine" 280 biotype 1048 C4 "Guanosine" 275 biotype 1049 C5 "Guanosine" 279 biotype 1050 N7 "Guanosine" 282 biotype 1051 C8 "Guanosine" 276 biotype 1052 N3 "Guanosine" 283 biotype 1053 C2 "Guanosine" 273 biotype 1054 N1 "Guanosine" 277 biotype 1055 C6 "Guanosine" 274 biotype 1056 H1 "Guanosine" 284 biotype 1057 N2 "Guanosine" 278 biotype 1058 H21 "Guanosine" 287 biotype 1059 H22 "Guanosine" 287 biotype 1060 O6 "Guanosine" 285 biotype 1061 H8 "Guanosine" 286 biotype 1062 O5* "Cytidine" 326 biotype 1063 C5* "Cytidine" 324 biotype 1064 H5* "Cytidine" 325 biotype 1065 H5* "Cytidine" 325 biotype 1066 C4* "Cytidine" 312 biotype 1067 H4* "Cytidine" 313 biotype 1068 O4* "Cytidine" 311 biotype 1069 C1* "Cytidine" 314 biotype 1070 H1* "Cytidine" 315 biotype 1071 C3* "Cytidine" 318 biotype 1072 H3* "Cytidine" 319 biotype 1073 C2* "Cytidine" 316 biotype 1074 H2* "Cytidine" 317 biotype 1075 O2* "Cytidine" 320 biotype 1076 HO* "Cytidine" 321 biotype 1077 O3* "Cytidine" 322 biotype 1078 N1 "Cytidine" 261 biotype 1079 C2 "Cytidine" 266 biotype 1080 N3 "Cytidine" 268 biotype 1081 C4 "Cytidine" 267 biotype 1082 C5 "Cytidine" 263 biotype 1083 C6 "Cytidine" 265 biotype 1084 O2 "Cytidine" 270 biotype 1085 N4 "Cytidine" 264 biotype 1086 H41 "Cytidine" 272 biotype 1087 H42 "Cytidine" 272 biotype 1088 H5 "Cytidine" 269 biotype 1089 H6 "Cytidine" 271 biotype 1090 O5* "Uridine" 326 biotype 1091 C5* "Uridine" 324 biotype 1092 H5* "Uridine" 325 biotype 1093 H5* "Uridine" 325 biotype 1094 C4* "Uridine" 312 biotype 1095 H4* "Uridine" 313 biotype 1096 O4* "Uridine" 311 biotype 1097 C1* "Uridine" 314 biotype 1098 H1* "Uridine" 315 biotype 1099 C3* "Uridine" 318 biotype 1100 H3* "Uridine" 319 biotype 1101 C2* "Uridine" 316 biotype 1102 H2* "Uridine" 317 biotype 1103 O2* "Uridine" 320 biotype 1104 HO* "Uridine" 321 biotype 1105 O3* "Uridine" 322 biotype 1106 N1 "Uridine" 304 biotype 1107 C2 "Uridine" 300 biotype 1108 N3 "Uridine" 303 biotype 1109 C4 "Uridine" 302 biotype 1110 C5 "Uridine" 305 biotype 1111 C6 "Uridine" 301 biotype 1112 O2 "Uridine" 308 biotype 1113 H3 "Uridine" 306 biotype 1114 O4 "Uridine" 309 biotype 1115 H5 "Uridine" 307 biotype 1116 H6 "Uridine" 310 biotype 1117 O5* "Deoxyadenosine" 341 biotype 1118 C5* "Deoxyadenosine" 337 biotype 1119 H5* "Deoxyadenosine" 340 biotype 1120 H5* "Deoxyadenosine" 340 biotype 1121 C4* "Deoxyadenosine" 328 biotype 1122 H4* "Deoxyadenosine" 336 biotype 1123 O4* "Deoxyadenosine" 332 biotype 1124 C1* "Deoxyadenosine" 331 biotype 1125 H1* "Deoxyadenosine" 334 biotype 1126 C3* "Deoxyadenosine" 329 biotype 1127 H3* "Deoxyadenosine" 335 biotype 1128 C2* "Deoxyadenosine" 330 biotype 1129 H2* "Deoxyadenosine" 333 biotype 1130 H2* "Deoxyadenosine" 333 biotype 1131 O3* "Deoxyadenosine" 338 biotype 1132 N9 "Deoxyadenosine" 252 biotype 1133 C4 "Deoxyadenosine" 247 biotype 1134 C5 "Deoxyadenosine" 250 biotype 1135 N7 "Deoxyadenosine" 255 biotype 1136 C8 "Deoxyadenosine" 248 biotype 1137 N3 "Deoxyadenosine" 256 biotype 1138 C2 "Deoxyadenosine" 254 biotype 1139 N1 "Deoxyadenosine" 257 biotype 1140 C6 "Deoxyadenosine" 249 biotype 1141 H2 "Deoxyadenosine" 259 biotype 1142 N6 "Deoxyadenosine" 253 biotype 1143 H61 "Deoxyadenosine" 260 biotype 1144 H62 "Deoxyadenosine" 260 biotype 1145 H8 "Deoxyadenosine" 258 biotype 1146 O5* "Deoxyguanosine" 341 biotype 1147 C5* "Deoxyguanosine" 337 biotype 1148 H5* "Deoxyguanosine" 340 biotype 1149 H5* "Deoxyguanosine" 340 biotype 1150 C4* "Deoxyguanosine" 328 biotype 1151 H4* "Deoxyguanosine" 336 biotype 1152 O4* "Deoxyguanosine" 332 biotype 1153 C1* "Deoxyguanosine" 331 biotype 1154 H1* "Deoxyguanosine" 334 biotype 1155 C3* "Deoxyguanosine" 329 biotype 1156 H3* "Deoxyguanosine" 335 biotype 1157 C2* "Deoxyguanosine" 330 biotype 1158 H2* "Deoxyguanosine" 333 biotype 1159 H2* "Deoxyguanosine" 333 biotype 1160 O3* "Deoxyguanosine" 338 biotype 1161 N9 "Deoxyguanosine" 281 biotype 1162 C4 "Deoxyguanosine" 275 biotype 1163 C5 "Deoxyguanosine" 279 biotype 1164 N7 "Deoxyguanosine" 282 biotype 1165 C8 "Deoxyguanosine" 276 biotype 1166 N3 "Deoxyguanosine" 283 biotype 1167 C2 "Deoxyguanosine" 273 biotype 1168 N1 "Deoxyguanosine" 277 biotype 1169 C6 "Deoxyguanosine" 274 biotype 1170 H1 "Deoxyguanosine" 284 biotype 1171 N2 "Deoxyguanosine" 278 biotype 1172 H21 "Deoxyguanosine" 287 biotype 1173 H22 "Deoxyguanosine" 287 biotype 1174 O6 "Deoxyguanosine" 285 biotype 1175 H8 "Deoxyguanosine" 286 biotype 1176 O5* "Deoxycytidine" 341 biotype 1177 C5* "Deoxycytidine" 337 biotype 1178 H5* "Deoxycytidine" 340 biotype 1179 H5* "Deoxycytidine" 340 biotype 1180 C4* "Deoxycytidine" 328 biotype 1181 H4* "Deoxycytidine" 336 biotype 1182 O4* "Deoxycytidine" 332 biotype 1183 C1* "Deoxycytidine" 331 biotype 1184 H1* "Deoxycytidine" 334 biotype 1185 C3* "Deoxycytidine" 329 biotype 1186 H3* "Deoxycytidine" 335 biotype 1187 C2* "Deoxycytidine" 330 biotype 1188 H2* "Deoxycytidine" 333 biotype 1189 H2* "Deoxycytidine" 333 biotype 1190 O3* "Deoxycytidine" 338 biotype 1191 N1 "Deoxycytidine" 262 biotype 1192 C2 "Deoxycytidine" 266 biotype 1193 N3 "Deoxycytidine" 268 biotype 1194 C4 "Deoxycytidine" 267 biotype 1195 C5 "Deoxycytidine" 263 biotype 1196 C6 "Deoxycytidine" 265 biotype 1197 O2 "Deoxycytidine" 270 biotype 1198 N4 "Deoxycytidine" 264 biotype 1199 H41 "Deoxycytidine" 272 biotype 1200 H42 "Deoxycytidine" 272 biotype 1201 H5 "Deoxycytidine" 269 biotype 1202 H6 "Deoxycytidine" 271 biotype 1203 O5* "Deoxythymidine" 341 biotype 1204 C5* "Deoxythymidine" 337 biotype 1205 H5* "Deoxythymidine" 340 biotype 1206 H5* "Deoxythymidine" 340 biotype 1207 C4* "Deoxythymidine" 328 biotype 1208 H4* "Deoxythymidine" 336 biotype 1209 O4* "Deoxythymidine" 332 biotype 1210 C1* "Deoxythymidine" 331 biotype 1211 H1* "Deoxythymidine" 334 biotype 1212 C3* "Deoxythymidine" 329 biotype 1213 H3* "Deoxythymidine" 335 biotype 1214 C2* "Deoxythymidine" 330 biotype 1215 H2* "Deoxythymidine" 333 biotype 1216 H2* "Deoxythymidine" 333 biotype 1217 O3* "Deoxythymidine" 338 biotype 1218 N1 "Deoxythymidine" 292 biotype 1219 C2 "Deoxythymidine" 294 biotype 1220 N3 "Deoxythymidine" 293 biotype 1221 C4 "Deoxythymidine" 290 biotype 1222 C5 "Deoxythymidine" 289 biotype 1223 C6 "Deoxythymidine" 291 biotype 1224 O2 "Deoxythymidine" 296 biotype 1225 H3 "Deoxythymidine" 299 biotype 1226 O4 "Deoxythymidine" 298 biotype 1227 C7 "Deoxythymidine" 288 biotype 1228 H7 "Deoxythymidine" 295 biotype 1229 H6 "Deoxythymidine" 297 biotype 1230 P "Phosphodiester RNA" 343 biotype 1231 OP "Phosphodiester RNA" 344 biotype 1232 O5* "5'-Hydroxyl RNA" 345 biotype 1233 H5T "5'-Hydroxyl RNA" 327 biotype 1234 O5* "5'-Monophosphate OS RNA" -1 biotype 1235 P "5'-Monophosphate P RNA" -1 biotype 1236 OP "5'-Monophosphate OP RNA" -1 biotype 1237 O3* "3'-Hydroxyl RNA" 346 biotype 1238 H3T "3'-Hydroxyl RNA" 323 biotype 1239 O3* "3'-Monophosphate OS RNA" -1 biotype 1240 P "3'-Monophosphate P RNA" -1 biotype 1241 OP "3'-Monophosphate OP RNA" -1 biotype 1242 P "Phosphodiester DNA" 343 biotype 1243 OP "Phosphodiester DNA" 344 biotype 1244 O5* "5'-Hydroxyl DNA" 348 biotype 1245 H5T "5'-Hydroxyl DNA" 342 biotype 1246 O5* "5'-Monophosphate OS DNA" -1 biotype 1247 P "5'-Monophosphate P DNA" -1 biotype 1248 OP "5'-Monophosphate OP DNA" -1 biotype 1249 O3* "3'-Hydroxyl DNA" 347 biotype 1250 H3T "3'-Hydroxyl DNA" 339 biotype 1251 O3* "3'-Monophosphate OS DNA" -1 biotype 1252 P "3'-Monophosphate P DNA" -1 biotype 1253 OP "3'-Monophosphate OP DNA" -1 biotype 2001 O "Water" 349 biotype 2002 H "Water" 350 biotype 2003 LI "Lithium Ion" 351 biotype 2004 NA "Sodium Ion" 352 biotype 2005 K "Potassium Ion" 353 biotype 2006 RB "Rubidium Ion" 354 biotype 2007 CS "Cesium Ion" 355 biotype 2008 MG "Magnesium Ion" 357 biotype 2009 CA "Calcium Ion" 358 biotype 2010 SR "Strontium Ion" 359 biotype 2011 BA "Barium Ion" 360 biotype 2012 F "Fluoride Ion" 362 biotype 2013 CL "Chloride Ion" 363 biotype 2014 BR "Bromide Ion" 364 biotype 2015 I "Iodide Ion" 365 biotype 2016 ZN "Zinc Ion" 361