# CMB corrected 23 1 23 1 torsion records # 10-31-07 CMB removed Formyl group, which has hydrogen of atom type zero ############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield AMBER-ff99 vdwtype LENNARD-JONES radiusrule ARITHMETIC radiustype R-MIN radiussize RADIUS epsilonrule GEOMETRIC vdw-14-scale 2.0 chg-14-scale 1.2 dielectric 1.0 ############################# ## ## ## Literature References ## ## ## ############################# J. Wang, P. Cieplak and P. A. Kollman, "How Well Does a Restrained Electrostatic Potential (RESP) Model Perform in Calcluating Conformational Energies of Organic and Biological Molecules?", J. Comput. Chem., 21, 1049-1074 (2000) [PARM99] W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell and P. A. Kollman, "A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules", J. Am. Chem. Soc., 117, 5179-5197 (1995) [PARM94] G. Moyna, H. J. Williams, R. J. Nachman and A. I. Scott, "Conformation in Solution and Dynamics of a Structurally Constrained Linear Insect Kinin Pentapeptide Analogue", Biopolymers, 49, 403-413 (1999) [AIB charges] W. S. Ross and C. C. Hardin, "Ion-Induced Stabilization of the G-DNA Quadruplex: Free Energy Perturbation Studies", J. Am. Chem. Soc., 116, 6070-6080 (1994) [Alkali Metal Ions] J. Aqvist, "Ion-Water Interaction Potentials Derived from Free Energy Perturbation Simulations", J. Phys. Chem., 94, 8021-8024 (1990) [Alkaline Earth Ions, radii adapted for AMBER combining rule] Current parameter values are available from the AMBER site, located at http://amber.scripps.edu/ ############################# ## ## ## Atom Type Definitions ## ## ## ############################# ##################################################### ## ## ## TINKER Atom Class Numbers to Amber Atom Types ## ## ## ## 1 CT 11 CN 21 OW 31 HO ## ## 2 C 12 CK 22 OH 32 HS ## ## 3 CA 13 CQ 23 OS 33 HA ## ## 4 CM 14 N 24 O 34 HC ## ## 5 CC 15 NA 25 O2 35 H1 ## ## 6 CV 16 NB 26 S 36 H2 ## ## 7 CW 17 NC 27 SH 37 H3 ## ## 8 CR 18 N* 28 P 38 HP ## ## 9 CB 19 N2 29 H 39 H4 ## ## 10 C* 20 N3 30 HW 40 H5 ## ## ## ##################################################### atom 1 14 N "Glycine N" 7 14.010 3 atom 2 1 CT "Glycine CA" 6 12.010 4 atom 3 2 C "Glycine C" 6 12.010 3 atom 4 29 H "Glycine HN" 1 1.008 1 atom 5 24 O "Glycine O" 8 16.000 1 atom 6 35 H1 "Glycine HA" 1 1.008 1 atom 7 14 N "Alanine N" 7 14.010 3 atom 8 1 CT "Alanine CA" 6 12.010 4 atom 9 2 C "Alanine C" 6 12.010 3 atom 10 29 H "Alanine HN" 1 1.008 1 atom 11 24 O "Alanine O" 8 16.000 1 atom 12 35 H1 "Alanine HA" 1 1.008 1 atom 13 1 CT "Alanine CB" 6 12.010 4 atom 14 34 HC "Alanine HB" 1 1.008 1 atom 15 14 N "Valine N" 7 14.010 3 atom 16 1 CT "Valine CA" 6 12.010 4 atom 17 2 C "Valine C" 6 12.010 3 atom 18 29 H "Valine HN" 1 1.008 1 atom 19 24 O "Valine O" 8 16.000 1 atom 20 35 H1 "Valine HA" 1 1.008 1 atom 21 1 CT "Valine CB" 6 12.010 4 atom 22 34 HC "Valine HB" 1 1.008 1 atom 23 1 CT "Valine CG1" 6 12.010 4 atom 24 34 HC "Valine HG1" 1 1.008 1 atom 25 1 CT "Valine CG2" 6 12.010 4 atom 26 34 HC "Valine HG2" 1 1.008 1 atom 27 14 N "Leucine N" 7 14.010 3 atom 28 1 CT "Leucine CA" 6 12.010 4 atom 29 2 C "Leucine C" 6 12.010 3 atom 30 29 H "Leucine HN" 1 1.008 1 atom 31 24 O "Leucine O" 8 16.000 1 atom 32 35 H1 "Leucine HA" 1 1.008 1 atom 33 1 CT "Leucine CB" 6 12.010 4 atom 34 34 HC "Leucine HB" 1 1.008 1 atom 35 1 CT "Leucine CG" 6 12.010 4 atom 36 34 HC "Leucine HG" 1 1.008 1 atom 37 1 CT "Leucine CD1" 6 12.010 4 atom 38 34 HC "Leucine HD1" 1 1.008 1 atom 39 1 CT "Leucine CD2" 6 12.010 4 atom 40 34 HC "Leucine HD2" 1 1.008 1 atom 41 14 N "Isoleucine N" 7 14.010 3 atom 42 1 CT "Isoleucine CA" 6 12.010 4 atom 43 2 C "Isoleucine C" 6 12.010 3 atom 44 29 H "Isoleucine HN" 1 1.008 1 atom 45 24 O "Isoleucine O" 8 16.000 1 atom 46 35 H1 "Isoleucine HA" 1 1.008 1 atom 47 1 CT "Isoleucine CB" 6 12.010 4 atom 48 34 HC "Isoleucine HB" 1 1.008 1 atom 49 1 CT "Isoleucine CG1" 6 12.010 4 atom 50 34 HC "Isoleucine HG1" 1 1.008 1 atom 51 1 CT "Isoleucine CG2" 6 12.010 4 atom 52 34 HC "Isoleucine HG2" 1 1.008 1 atom 53 1 CT "Isoleucine CD" 6 12.010 4 atom 54 34 HC "Isoleucine HD" 1 1.008 1 atom 55 14 N "Serine N" 7 14.010 3 atom 56 1 CT "Serine CA" 6 12.010 4 atom 57 2 C "Serine C" 6 12.010 3 atom 58 29 H "Serine HN" 1 1.008 1 atom 59 24 O "Serine O" 8 16.000 1 atom 60 35 H1 "Serine HA" 1 1.008 1 atom 61 1 CT "Serine CB" 6 12.010 4 atom 62 35 H1 "Serine HB" 1 1.008 1 atom 63 22 OH "Serine OG" 8 16.000 2 atom 64 31 HO "Serine HG" 1 1.008 1 atom 65 14 N "Threonine N" 7 14.010 3 atom 66 1 CT "Threonine CA" 6 12.010 4 atom 67 2 C "Threonine C" 6 12.010 3 atom 68 29 H "Threonine HN" 1 1.008 1 atom 69 24 O "Threonine O" 8 16.000 1 atom 70 35 H1 "Threonine HA" 1 1.008 1 atom 71 1 CT "Threonine CB" 6 12.010 4 atom 72 35 H1 "Threonine HB" 1 1.008 1 atom 73 22 OH "Threonine OG1" 8 16.000 2 atom 74 31 HO "Threonine HG1" 1 1.008 1 atom 75 1 CT "Threonine CG2" 6 12.010 4 atom 76 34 HC "Threonine HG2" 1 1.008 1 atom 77 14 N "Cysteine (-SH) N" 7 14.010 3 atom 78 1 CT "Cysteine (-SH) CA" 6 12.010 4 atom 79 2 C "Cysteine (-SH) C" 6 12.010 3 atom 80 29 H "Cysteine (-SH) HN" 1 1.008 1 atom 81 24 O "Cysteine (-SH) O" 8 16.000 1 atom 82 35 H1 "Cysteine (-SH) HA" 1 1.008 1 atom 83 1 CT "Cysteine (-SH) CB" 6 12.010 4 atom 84 35 H1 "Cysteine (-SH) HB" 1 1.008 1 atom 85 27 SH "Cysteine (-SH) SG" 16 32.060 2 atom 86 32 HS "Cysteine (-SH) HG" 1 1.008 1 atom 87 14 N "Cystine (-SS-) N" 7 14.010 3 atom 88 1 CT "Cystine (-SS-) CA" 6 12.010 4 atom 89 2 C "Cystine (-SS-) C" 6 12.010 3 atom 90 29 H "Cystine (-SS-) HN" 1 1.008 1 atom 91 24 O "Cystine (-SS-) O" 8 16.000 1 atom 92 35 H1 "Cystine (-SS-) HA" 1 1.008 1 atom 93 1 CT "Cystine (-SS-) CB" 6 12.010 4 atom 94 35 H1 "Cystine (-SS-) HB" 1 1.008 1 atom 95 26 S "Cystine (-SS-) SG" 16 32.060 2 atom 96 14 N "Proline N" 7 14.010 3 atom 97 1 CT "Proline CA" 6 12.010 4 atom 98 2 C "Proline C" 6 12.010 3 atom 99 24 O "Proline O" 8 16.000 1 atom 100 35 H1 "Proline HA" 1 1.008 1 atom 101 1 CT "Proline CB" 6 12.010 4 atom 102 34 HC "Proline HB" 1 1.008 1 atom 103 1 CT "Proline CG" 6 12.010 4 atom 104 34 HC "Proline HG" 1 1.008 1 atom 105 1 CT "Proline CD" 6 12.010 4 atom 106 35 H1 "Proline HD" 1 1.008 1 atom 107 14 N "Phenylalanine N" 7 14.010 3 atom 108 1 CT "Phenylalanine CA" 6 12.010 4 atom 109 2 C "Phenylalanine C" 6 12.010 3 atom 110 29 H "Phenylalanine HN" 1 1.008 1 atom 111 24 O "Phenylalanine O" 8 16.000 1 atom 112 35 H1 "Phenylalanine HA" 1 1.008 1 atom 113 1 CT "Phenylalanine CB" 6 12.010 4 atom 114 34 HC "Phenylalanine HB" 1 1.008 1 atom 115 3 CA "Phenylalanine CG" 6 12.010 3 atom 116 3 CA "Phenylalanine CD" 6 12.010 3 atom 117 33 HA "Phenylalanine HD" 1 1.008 1 atom 118 3 CA "Phenylalanine CE" 6 12.010 3 atom 119 33 HA "Phenylalanine HE" 1 1.008 1 atom 120 3 CA "Phenylalanine CZ" 6 12.010 3 atom 121 33 HA "Phenylalanine HZ" 1 1.008 1 atom 122 14 N "Tyrosine N" 7 14.010 3 atom 123 1 CT "Tyrosine CA" 6 12.010 4 atom 124 2 C "Tyrosine C" 6 12.010 3 atom 125 29 H "Tyrosine HN" 1 1.008 1 atom 126 24 O "Tyrosine O" 8 16.000 1 atom 127 35 H1 "Tyrosine HA" 1 1.008 1 atom 128 1 CT "Tyrosine CB" 6 12.010 4 atom 129 34 HC "Tyrosine HB" 1 1.008 1 atom 130 3 CA "Tyrosine CG" 6 12.010 3 atom 131 3 CA "Tyrosine CD" 6 12.010 3 atom 132 33 HA "Tyrosine HD" 1 1.008 1 atom 133 3 CA "Tyrosine CE" 6 12.010 3 atom 134 33 HA "Tyrosine HE" 1 1.008 1 atom 135 3 CA "Tyrosine CZ" 6 12.010 3 atom 136 22 OH "Tyrosine OH" 8 16.000 2 atom 137 31 HO "Tyrosine HH" 1 1.008 1 atom 138 14 N "Tryptophan N" 7 14.010 3 atom 139 1 CT "Tryptophan CA" 6 12.010 4 atom 140 2 C "Tryptophan C" 6 12.010 3 atom 141 29 H "Tryptophan HN" 1 1.008 1 atom 142 24 O "Tryptophan O" 8 16.000 1 atom 143 35 H1 "Tryptophan HA" 1 1.008 1 atom 144 1 CT "Tryptophan CB" 6 12.010 4 atom 145 34 HC "Tryptophan HB" 1 1.008 1 atom 146 10 C* "Tryptophan CG" 6 12.010 3 atom 147 7 CW "Tryptophan CD1" 6 12.010 3 atom 148 39 H4 "Tryptophan HD1" 1 1.008 1 atom 149 9 CB "Tryptophan CD2" 6 12.010 3 atom 150 15 NA "Tryptophan NE1" 7 14.010 3 atom 151 29 H "Tryptophan HE1" 1 1.008 1 atom 152 11 CN "Tryptophan CE2" 6 12.010 3 atom 153 3 CA "Tryptophan CE3" 6 12.010 3 atom 154 33 HA "Tryptophan HE3" 1 1.008 1 atom 155 3 CA "Tryptophan CZ2" 6 12.010 3 atom 156 33 HA "Tryptophan HZ2" 1 1.008 1 atom 157 3 CA "Tryptophan CZ3" 6 12.010 3 atom 158 33 HA "Tryptophan HZ3" 1 1.008 1 atom 159 3 CA "Tryptophan CH2" 6 12.010 3 atom 160 33 HA "Tryptophan HH2" 1 1.008 1 atom 161 14 N "Histidine (+) N" 7 14.010 3 atom 162 1 CT "Histidine (+) CA" 6 12.010 4 atom 163 2 C "Histidine (+) C" 6 12.010 3 atom 164 29 H "Histidine (+) HN" 1 1.008 1 atom 165 24 O "Histidine (+) O" 8 16.000 1 atom 166 35 H1 "Histidine (+) HA" 1 1.008 1 atom 167 1 CT "Histidine (+) CB" 6 12.010 4 atom 168 34 HC "Histidine (+) HB" 1 1.008 1 atom 169 5 CC "Histidine (+) CG" 6 12.010 3 atom 170 15 NA "Histidine (+) ND1" 7 14.010 3 atom 171 29 H "Histidine (+) HD1" 1 1.008 1 atom 172 7 CW "Histidine (+) CD2" 6 12.010 3 atom 173 39 H4 "Histidine (+) HD2" 1 1.008 1 atom 174 8 CR "Histidine (+) CE1" 6 12.010 3 atom 175 40 H5 "Histidine (+) HE1" 1 1.008 1 atom 176 15 NA "Histidine (+) NE2" 7 14.010 3 atom 177 29 H "Histidine (+) HE2" 1 1.008 1 atom 178 14 N "Histidine (HD) N" 7 14.010 3 atom 179 1 CT "Histidine (HD) CA" 6 12.010 4 atom 180 2 C "Histidine (HD) C" 6 12.010 3 atom 181 29 H "Histidine (HD) HN" 1 1.008 1 atom 182 24 O "Histidine (HD) O" 8 16.000 1 atom 183 35 H1 "Histidine (HD) HA" 1 1.008 1 atom 184 1 CT "Histidine (HD) CB" 6 12.010 4 atom 185 34 HC "Histidine (HD) HB" 1 1.008 1 atom 186 5 CC "Histidine (HD) CG" 6 12.010 3 atom 187 15 NA "Histidine (HD) ND1" 7 14.010 3 atom 188 29 H "Histidine (HD) HD1" 1 1.008 1 atom 189 6 CV "Histidine (HD) CD2" 6 12.010 3 atom 190 39 H4 "Histidine (HD) HD2" 1 1.008 1 atom 191 8 CR "Histidine (HD) CE1" 6 12.010 3 atom 192 40 H5 "Histidine (HD) HE1" 1 1.008 1 atom 193 16 NB "Histidine (HD) NE2" 7 14.010 2 atom 194 14 N "Histidine (HE) N" 7 14.010 3 atom 195 1 CT "Histidine (HE) CA" 6 12.010 4 atom 196 2 C "Histidine (HE) C" 6 12.010 3 atom 197 29 H "Histidine (HE) HN" 1 1.008 1 atom 198 24 O "Histidine (HE) O" 8 16.000 1 atom 199 35 H1 "Histidine (HE) HA" 1 1.008 1 atom 200 1 CT "Histidine (HE) CB" 6 12.010 4 atom 201 34 HC "Histidine (HE) HB" 1 1.008 1 atom 202 5 CC "Histidine (HE) CG" 6 12.010 3 atom 203 16 NB "Histidine (HE) ND1" 7 14.010 2 atom 204 7 CW "Histidine (HE) CD2" 6 12.010 3 atom 205 39 H4 "Histidine (HE) HD2" 1 1.008 1 atom 206 8 CR "Histidine (HE) CE1" 6 12.010 3 atom 207 40 H5 "Histidine (HE) HE1" 1 1.008 1 atom 208 15 NA "Histidine (HE) NE2" 7 14.010 3 atom 209 29 H "Histidine (HE) HE2" 1 1.008 1 atom 210 14 N "Aspartic Acid N" 7 14.010 3 atom 211 1 CT "Aspartic Acid CA" 6 12.010 4 atom 212 2 C "Aspartic Acid C" 6 12.010 3 atom 213 29 H "Aspartic Acid HN" 1 1.008 1 atom 214 24 O "Aspartic Acid O" 8 16.000 1 atom 215 35 H1 "Aspartic Acid HA" 1 1.008 1 atom 216 1 CT "Aspartic Acid CB" 6 12.010 4 atom 217 34 HC "Aspartic Acid HB" 1 1.008 1 atom 218 2 C "Aspartic Acid CG" 6 12.010 3 atom 219 25 O2 "Aspartic Acid OD" 8 16.000 1 atom 220 14 N "Asparagine N" 7 14.010 3 atom 221 1 CT "Asparagine CA" 6 12.010 4 atom 222 2 C "Asparagine C" 6 12.010 3 atom 223 29 H "Asparagine HN" 1 1.008 1 atom 224 24 O "Asparagine O" 8 16.000 1 atom 225 35 H1 "Asparagine HA" 1 1.008 1 atom 226 1 CT "Asparagine CB" 6 12.010 4 atom 227 34 HC "Asparagine HB" 1 1.008 1 atom 228 2 C "Asparagine CG" 6 12.010 3 atom 229 24 O "Asparagine OD1" 8 16.000 1 atom 230 14 N "Asparagine ND2" 7 14.010 3 atom 231 29 H "Asparagine HD2" 1 1.008 1 atom 232 14 N "Glutamic Acid N" 7 14.010 3 atom 233 1 CT "Glutamic Acid CA" 6 12.010 4 atom 234 2 C "Glutamic Acid C" 6 12.010 3 atom 235 29 H "Glutamic Acid HN" 1 1.008 1 atom 236 24 O "Glutamic Acid O" 8 16.000 1 atom 237 35 H1 "Glutamic Acid HA" 1 1.008 1 atom 238 1 CT "Glutamic Acid CB" 6 12.010 4 atom 239 34 HC "Glutamic Acid HB" 1 1.008 1 atom 240 1 CT "Glutamic Acid CG" 6 12.010 4 atom 241 34 HC "Glutamic Acid HG" 1 1.008 1 atom 242 2 C "Glutamic Acid CD" 6 12.010 3 atom 243 25 O2 "Glutamic Acid OE" 8 16.000 1 atom 244 14 N "Glutamine N" 7 14.010 3 atom 245 1 CT "Glutamine CA" 6 12.010 4 atom 246 2 C "Glutamine C" 6 12.010 3 atom 247 29 H "Glutamine HN" 1 1.008 1 atom 248 24 O "Glutamine O" 8 16.000 1 atom 249 35 H1 "Glutamine HA" 1 1.008 1 atom 250 1 CT "Glutamine CB" 6 12.010 4 atom 251 34 HC "Glutamine HB" 1 1.008 1 atom 252 1 CT "Glutamine CG" 6 12.010 4 atom 253 34 HC "Glutamine HG" 1 1.008 1 atom 254 2 C "Glutamine CD" 6 12.010 3 atom 255 24 O "Glutamine OE1" 8 16.000 1 atom 256 14 N "Glutamine NE2" 7 14.010 3 atom 257 29 H "Glutamine HE2" 1 1.008 1 atom 258 14 N "Methionine N" 7 14.010 3 atom 259 1 CT "Methionine CA" 6 12.010 4 atom 260 2 C "Methionine C" 6 12.010 3 atom 261 29 H "Methionine HN" 1 1.008 1 atom 262 24 O "Methionine O" 8 16.000 1 atom 263 35 H1 "Methionine HA" 1 1.008 1 atom 264 1 CT "Methionine CB" 6 12.010 4 atom 265 34 HC "Methionine HB" 1 1.008 1 atom 266 1 CT "Methionine CG" 6 12.010 4 atom 267 35 H1 "Methionine HG" 1 1.008 1 atom 268 26 S "Methionine SD" 16 32.060 2 atom 269 1 CT "Methionine CE" 6 12.010 4 atom 270 35 H1 "Methionine HE" 1 1.008 1 atom 271 14 N "Lysine N" 7 14.010 3 atom 272 1 CT "Lysine CA" 6 12.010 4 atom 273 2 C "Lysine C" 6 12.010 3 atom 274 29 H "Lysine HN" 1 1.008 1 atom 275 24 O "Lysine O" 8 16.000 1 atom 276 35 H1 "Lysine HA" 1 1.008 1 atom 277 1 CT "Lysine CB" 6 12.010 4 atom 278 34 HC "Lysine HB" 1 1.008 1 atom 279 1 CT "Lysine CG" 6 12.010 4 atom 280 34 HC "Lysine HG" 1 1.008 1 atom 281 1 CT "Lysine CD" 6 12.010 4 atom 282 34 HC "Lysine HD" 1 1.008 1 atom 283 1 CT "Lysine CE" 6 12.010 4 atom 284 38 HP "Lysine HE" 1 1.008 1 atom 285 20 N3 "Lysine NZ" 7 14.010 4 atom 286 29 H "Lysine HZ" 1 1.008 1 atom 287 14 N "Arginine N" 7 14.010 3 atom 288 1 CT "Arginine CA" 6 12.010 4 atom 289 2 C "Arginine C" 6 12.010 3 atom 290 29 H "Arginine HN" 1 1.008 1 atom 291 24 O "Arginine O" 8 16.000 1 atom 292 35 H1 "Arginine HA" 1 1.008 1 atom 293 1 CT "Arginine CB" 6 12.010 4 atom 294 34 HC "Arginine HB" 1 1.008 1 atom 295 1 CT "Arginine CG" 6 12.010 4 atom 296 34 HC "Arginine HG" 1 1.008 1 atom 297 1 CT "Arginine CD" 6 12.010 4 atom 298 35 H1 "Arginine HD" 1 1.008 1 atom 299 19 N2 "Arginine NE" 7 14.010 3 atom 300 29 H "Arginine HE" 1 1.008 1 atom 301 3 CA "Arginine CZ" 6 12.010 3 atom 302 19 N2 "Arginine NH" 7 14.010 3 atom 303 29 H "Arginine HH" 1 1.008 1 atom 304 14 N "Ornithine N" 7 14.010 3 atom 305 1 CT "Ornithine CA" 6 12.010 4 atom 306 2 C "Ornithine C" 6 12.010 3 atom 307 29 H "Ornithine HN" 1 1.008 1 atom 308 24 O "Ornithine O" 8 16.000 1 atom 309 35 H1 "Ornithine HA" 1 1.008 1 atom 310 1 CT "Ornithine CB" 6 12.010 4 atom 311 34 HC "Ornithine HB" 1 1.008 1 atom 312 1 CT "Ornithine CG" 6 12.010 4 atom 313 34 HC "Ornithine HG" 1 1.008 1 atom 314 1 CT "Ornithine CD" 6 12.010 4 atom 315 38 HP "Ornithine HD" 1 1.008 1 atom 316 20 N3 "Ornithine NE" 7 14.010 4 atom 317 29 H "Ornithine HE" 1 1.008 1 atom 318 14 N "MethylAlanine N" 7 14.010 3 atom 319 1 CT "MethylAlanine CA" 6 12.010 4 atom 320 2 C "MethylAlanine C" 6 12.010 3 atom 321 29 H "MethylAlanine HN" 1 1.008 1 atom 322 24 O "MethylAlanine O" 8 16.000 1 atom 323 1 CT "MethylAlanine CB" 6 12.010 4 atom 324 34 HC "MethylAlanine HB" 1 1.008 1 atom 325 14 N "Pyroglutamate N" 7 14.010 3 atom 326 1 CT "Pyroglutamate CA" 6 12.010 4 atom 327 2 C "Pyroglutamate C" 6 12.010 3 atom 328 29 H "Pyroglutamate HN" 1 1.008 1 atom 329 24 O "Pyroglutamate O" 8 16.000 1 atom 330 35 H1 "Pyroglutamate HA" 1 1.008 1 atom 331 1 CT "Pyroglutamate CB" 6 12.010 4 atom 332 34 HC "Pyroglutamate HB" 1 1.008 1 atom 333 1 CT "Pyroglutamate CG" 6 12.010 4 atom 334 34 HC "Pyroglutamate HG" 1 1.008 1 atom 335 2 C "Pyroglutamate CD" 6 12.010 3 atom 336 24 O "Pyroglutamate OE" 8 16.000 1 atom 340 1 CT "Acetyl CA" 6 12.010 4 atom 341 34 HC "Acetyl HA" 1 1.008 1 atom 342 2 C "Acetyl C" 6 12.010 3 atom 343 24 O "Acetyl O" 8 16.000 1 atom 344 14 N "C-Term Amide N" 7 14.010 3 atom 345 29 H "C-Term Amide HN" 1 1.008 1 atom 346 14 N "N-MeAmide N" 7 14.010 3 atom 347 29 H "N-MeAmide HN" 1 1.008 1 atom 348 1 CT "N-MeAmide C" 6 12.010 4 atom 349 35 H1 "N-MeAmide HC" 1 1.008 1 atom 350 20 N3 "N-Term GLY N" 7 14.010 4 atom 351 1 CT "N-Term GLY CA" 6 12.010 4 atom 352 2 C "N-Term GLY C" 6 12.010 3 atom 353 29 H "N-Term GLY HN" 1 1.008 1 atom 354 24 O "N-Term GLY O" 8 16.000 1 atom 355 35 H1 "N-Term GLY HA" 1 1.008 1 atom 356 20 N3 "N-Term ALA N" 7 14.010 4 atom 357 1 CT "N-Term ALA CA" 6 12.010 4 atom 358 2 C "N-Term ALA C" 6 12.010 3 atom 359 29 H "N-Term ALA HN" 1 1.008 1 atom 360 24 O "N-Term ALA O" 8 16.000 1 atom 361 35 H1 "N-Term ALA HA" 1 1.008 1 atom 362 20 N3 "N-Term VAL N" 7 14.010 4 atom 363 1 CT "N-Term VAL CA" 6 12.010 4 atom 364 2 C "N-Term VAL C" 6 12.010 3 atom 365 29 H "N-Term VAL HN" 1 1.008 1 atom 366 24 O "N-Term VAL O" 8 16.000 1 atom 367 35 H1 "N-Term VAL HA" 1 1.008 1 atom 368 20 N3 "N-Term LEU N" 7 14.010 4 atom 369 1 CT "N-Term LEU CA" 6 12.010 4 atom 370 2 C "N-Term LEU C" 6 12.010 3 atom 371 29 H "N-Term LEU HN" 1 1.008 1 atom 372 24 O "N-Term LEU O" 8 16.000 1 atom 373 35 H1 "N-Term LEU HA" 1 1.008 1 atom 374 20 N3 "N-Term ILE N" 7 14.010 4 atom 375 1 CT "N-Term ILE CA" 6 12.010 4 atom 376 2 C "N-Term ILE C" 6 12.010 3 atom 377 29 H "N-Term ILE HN" 1 1.008 1 atom 378 24 O "N-Term ILE O" 8 16.000 1 atom 379 35 H1 "N-Term ILE HA" 1 1.008 1 atom 380 20 N3 "N-Term SER N" 7 14.010 4 atom 381 1 CT "N-Term SER CA" 6 12.010 4 atom 382 2 C "N-Term SER C" 6 12.010 3 atom 383 29 H "N-Term SER HN" 1 1.008 1 atom 384 24 O "N-Term SER O" 8 16.000 1 atom 385 35 H1 "N-Term SER HA" 1 1.008 1 atom 386 20 N3 "N-Term THR N" 7 14.010 4 atom 387 1 CT "N-Term THR CA" 6 12.010 4 atom 388 2 C "N-Term THR C" 6 12.010 3 atom 389 29 H "N-Term THR HN" 1 1.008 1 atom 390 24 O "N-Term THR O" 8 16.000 1 atom 391 35 H1 "N-Term THR HA" 1 1.008 1 atom 392 20 N3 "N-Term CYS (-SH) N" 7 14.010 4 atom 393 1 CT "N-Term CYS (-SH) CA" 6 12.010 4 atom 394 2 C "N-Term CYS (-SH) C" 6 12.010 3 atom 395 29 H "N-Term CYS (-SH) HN" 1 1.008 1 atom 396 24 O "N-Term CYS (-SH) O" 8 16.000 1 atom 397 35 H1 "N-Term CYS (-SH) HA" 1 1.008 1 atom 398 20 N3 "N-Term CYS (-SS-) N" 7 14.010 4 atom 399 1 CT "N-Term CYS (-SS-) CA" 6 12.010 4 atom 400 2 C "N-Term CYS (-SS-) C" 6 12.010 3 atom 401 29 H "N-Term CYS (-SS-) HN" 1 1.008 1 atom 402 24 O "N-Term CYS (-SS-) O" 8 16.000 1 atom 403 35 H1 "N-Term CYS (-SS-) HA" 1 1.008 1 atom 404 20 N3 "N-Term PRO N" 7 14.010 4 atom 405 1 CT "N-Term PRO CA" 6 12.010 4 atom 406 2 C "N-Term PRO C" 6 12.010 3 atom 407 29 H "N-Term PRO HN" 1 1.008 1 atom 408 24 O "N-Term PRO O" 8 16.000 1 atom 409 35 H1 "N-Term PRO HA" 1 1.008 1 atom 410 1 CT "N-Term PRO CD" 6 12.010 4 atom 411 38 HP "N-Term PRO HD" 1 1.008 1 atom 412 20 N3 "N-Term PHE N" 7 14.010 4 atom 413 1 CT "N-Term PHE CA" 6 12.010 4 atom 414 2 C "N-Term PHE C" 6 12.010 3 atom 415 29 H "N-Term PHE HN" 1 1.008 1 atom 416 24 O "N-Term PHE O" 8 16.000 1 atom 417 35 H1 "N-Term PHE HA" 1 1.008 1 atom 418 20 N3 "N-Term TYR N" 7 14.010 4 atom 419 1 CT "N-Term TYR CA" 6 12.010 4 atom 420 2 C "N-Term TYR C" 6 12.010 3 atom 421 29 H "N-Term TYR HN" 1 1.008 1 atom 422 24 O "N-Term TYR O" 8 16.000 1 atom 423 35 H1 "N-Term TYR HA" 1 1.008 1 atom 424 20 N3 "N-Term TRP N" 7 14.010 4 atom 425 1 CT "N-Term TRP CA" 6 12.010 4 atom 426 2 C "N-Term TRP C" 6 12.010 3 atom 427 29 H "N-Term TRP HN" 1 1.008 1 atom 428 24 O "N-Term TRP O" 8 16.000 1 atom 429 35 H1 "N-Term TRP HA" 1 1.008 1 atom 430 20 N3 "N-Term HIS (+) N" 7 14.010 4 atom 431 1 CT "N-Term HIS (+) CA" 6 12.010 4 atom 432 2 C "N-Term HIS (+) C" 6 12.010 3 atom 433 29 H "N-Term HIS (+) HN" 1 1.008 1 atom 434 24 O "N-Term HIS (+) O" 8 16.000 1 atom 435 35 H1 "N-Term HIS (+) HA" 1 1.008 1 atom 436 20 N3 "N-Term HIS (HD) N" 7 14.010 4 atom 437 1 CT "N-Term HIS (HD) CA" 6 12.010 4 atom 438 2 C "N-Term HIS (HD) C" 6 12.010 3 atom 439 29 H "N-Term HIS (HD) HN" 1 1.008 1 atom 440 24 O "N-Term HIS (HD) O" 8 16.000 1 atom 441 35 H1 "N-Term HIS (HD) HA" 1 1.008 1 atom 442 20 N3 "N-Term HIS (HE) N" 7 14.010 4 atom 443 1 CT "N-Term HIS (HE) CA" 6 12.010 4 atom 444 2 C "N-Term HIS (HE) C" 6 12.010 3 atom 445 29 H "N-Term HIS (HE) HN" 1 1.008 1 atom 446 24 O "N-Term HIS (HE) O" 8 16.000 1 atom 447 35 H1 "N-Term HIS (HE) HA" 1 1.008 1 atom 448 20 N3 "N-Term ASP N" 7 14.010 4 atom 449 1 CT "N-Term ASP CA" 6 12.010 4 atom 450 2 C "N-Term ASP C" 6 12.010 3 atom 451 29 H "N-Term ASP HN" 1 1.008 1 atom 452 24 O "N-Term ASP O" 8 16.000 1 atom 453 35 H1 "N-Term ASP HA" 1 1.008 1 atom 454 20 N3 "N-Term ASN N" 7 14.010 4 atom 455 1 CT "N-Term ASN CA" 6 12.010 4 atom 456 2 C "N-Term ASN C" 6 12.010 3 atom 457 29 H "N-Term ASN HN" 1 1.008 1 atom 458 24 O "N-Term ASN O" 8 16.000 1 atom 459 35 H1 "N-Term ASN HA" 1 1.008 1 atom 460 20 N3 "N-Term GLU N" 7 14.010 4 atom 461 1 CT "N-Term GLU CA" 6 12.010 4 atom 462 2 C "N-Term GLU C" 6 12.010 3 atom 463 29 H "N-Term GLU HN" 1 1.008 1 atom 464 24 O "N-Term GLU O" 8 16.000 1 atom 465 35 H1 "N-Term GLU HA" 1 1.008 1 atom 466 20 N3 "N-Term GLN N" 7 14.010 4 atom 467 1 CT "N-Term GLN CA" 6 12.010 4 atom 468 2 C "N-Term GLN C" 6 12.010 3 atom 469 29 H "N-Term GLN HN" 1 1.008 1 atom 470 24 O "N-Term GLN O" 8 16.000 1 atom 471 35 H1 "N-Term GLN HA" 1 1.008 1 atom 472 20 N3 "N-Term MET N" 7 14.010 4 atom 473 1 CT "N-Term MET CA" 6 12.010 4 atom 474 2 C "N-Term MET C" 6 12.010 3 atom 475 29 H "N-Term MET HN" 1 1.008 1 atom 476 24 O "N-Term MET O" 8 16.000 1 atom 477 35 H1 "N-Term MET HA" 1 1.008 1 atom 478 20 N3 "N-Term LYS N" 7 14.010 4 atom 479 1 CT "N-Term LYS CA" 6 12.010 4 atom 480 2 C "N-Term LYS C" 6 12.010 3 atom 481 29 H "N-Term LYS HN" 1 1.008 1 atom 482 24 O "N-Term LYS O" 8 16.000 1 atom 483 35 H1 "N-Term LYS HA" 1 1.008 1 atom 484 20 N3 "N-Term ARG N" 7 14.010 4 atom 485 1 CT "N-Term ARG CA" 6 12.010 4 atom 486 2 C "N-Term ARG C" 6 12.010 3 atom 487 29 H "N-Term ARG HN" 1 1.008 1 atom 488 24 O "N-Term ARG O" 8 16.000 1 atom 489 35 H1 "N-Term ARG HA" 1 1.008 1 atom 490 20 N3 "N-Term ORN N" 7 14.010 4 atom 491 1 CT "N-Term ORN CA" 6 12.010 4 atom 492 2 C "N-Term ORN C" 6 12.010 3 atom 493 29 H "N-Term ORN HN" 1 1.008 1 atom 494 24 O "N-Term ORN O" 8 16.000 1 atom 495 35 H1 "N-Term ORN HA" 1 1.008 1 atom 496 20 N3 "N-Term AIB N" 7 14.010 4 atom 497 1 CT "N-Term AIB CA" 6 12.010 4 atom 498 2 C "N-Term AIB C" 6 12.010 3 atom 499 29 H "N-Term AIB HN" 1 1.008 1 atom 500 24 O "N-Term AIB O" 8 16.000 1 atom 501 14 N "C-Term GLY N" 7 14.010 3 atom 502 1 CT "C-Term GLY CA" 6 12.010 4 atom 503 2 C "C-Term GLY C" 6 12.010 3 atom 504 29 H "C-Term GLY HN" 1 1.008 1 atom 505 25 O2 "C-Term GLY OXT" 8 16.000 1 atom 506 35 H1 "C-Term GLY HA" 1 1.008 1 atom 507 14 N "C-Term ALA N" 7 14.010 3 atom 508 1 CT "C-Term ALA CA" 6 12.010 4 atom 509 2 C "C-Term ALA C" 6 12.010 3 atom 510 29 H "C-Term ALA HN" 1 1.008 1 atom 511 25 O2 "C-Term ALA OXT" 8 16.000 1 atom 512 35 H1 "C-Term ALA HA" 1 1.008 1 atom 513 14 N "C-Term VAL N" 7 14.010 3 atom 514 1 CT "C-Term VAL CA" 6 12.010 4 atom 515 2 C "C-Term VAL C" 6 12.010 3 atom 516 29 H "C-Term VAL HN" 1 1.008 1 atom 517 25 O2 "C-Term VAL OXT" 8 16.000 1 atom 518 35 H1 "C-Term VAL HA" 1 1.008 1 atom 519 14 N "C-Term LEU N" 7 14.010 3 atom 520 1 CT "C-Term LEU CA" 6 12.010 4 atom 521 2 C "C-Term LEU C" 6 12.010 3 atom 522 29 H "C-Term LEU HN" 1 1.008 1 atom 523 25 O2 "C-Term LEU OXT" 8 16.000 1 atom 524 35 H1 "C-Term LEU HA" 1 1.008 1 atom 525 14 N "C-Term ILE N" 7 14.010 3 atom 526 1 CT "C-Term ILE CA" 6 12.010 4 atom 527 2 C "C-Term ILE C" 6 12.010 3 atom 528 29 H "C-Term ILE HN" 1 1.008 1 atom 529 25 O2 "C-Term ILE OXT" 8 16.000 1 atom 530 35 H1 "C-Term ILE HA" 1 1.008 1 atom 531 14 N "C-Term SER N" 7 14.010 3 atom 532 1 CT "C-Term SER CA" 6 12.010 4 atom 533 2 C "C-Term SER C" 6 12.010 3 atom 534 29 H "C-Term SER HN" 1 1.008 1 atom 535 25 O2 "C-Term SER OXT" 8 16.000 1 atom 536 35 H1 "C-Term SER HA" 1 1.008 1 atom 537 14 N "C-Term THR N" 7 14.010 3 atom 538 1 CT "C-Term THR CA" 6 12.010 4 atom 539 2 C "C-Term THR C" 6 12.010 3 atom 540 29 H "C-Term THR HN" 1 1.008 1 atom 541 25 O2 "C-Term THR OXT" 8 16.000 1 atom 542 35 H1 "C-Term THR HA" 1 1.008 1 atom 543 14 N "C-Term CYS (-SH) N" 7 14.010 3 atom 544 1 CT "C-Term CYS (-SH) CA" 6 12.010 4 atom 545 2 C "C-Term CYS (-SH) C" 6 12.010 3 atom 546 29 H "C-Term CYS (-SH) HN" 1 1.008 1 atom 547 25 O2 "C-Term CYS (-SH) OXT" 8 16.000 1 atom 548 35 H1 "C-Term CYS (-SH) HA" 1 1.008 1 atom 549 14 N "C-Term CYS (-SS-) N" 7 14.010 3 atom 550 1 CT "C-Term CYS (-SS-) CA" 6 12.010 4 atom 551 2 C "C-Term CYS (-SS-) C" 6 12.010 3 atom 552 29 H "C-Term CYS (-SS-) HN" 1 1.008 1 atom 553 25 O2 "C-Term CYS (-SS-) OXT" 8 16.000 1 atom 554 35 H1 "C-Term CYS (-SS-) HA" 1 1.008 1 atom 555 14 N "C-Term PRO N" 7 14.010 3 atom 556 1 CT "C-Term PRO CA" 6 12.010 4 atom 557 2 C "C-Term PRO C" 6 12.010 3 atom 558 25 O2 "C-Term PRO OXT" 8 16.000 1 atom 559 35 H1 "C-Term PRO HA" 1 1.008 1 atom 560 14 N "C-Term PHE N" 7 14.010 3 atom 561 1 CT "C-Term PHE CA" 6 12.010 4 atom 562 2 C "C-Term PHE C" 6 12.010 3 atom 563 29 H "C-Term PHE HN" 1 1.008 1 atom 564 25 O2 "C-Term PHE OXT" 8 16.000 1 atom 565 35 H1 "C-Term PHE HA" 1 1.008 1 atom 566 14 N "C-Term TYR N" 7 14.010 3 atom 567 1 CT "C-Term TYR CA" 6 12.010 4 atom 568 2 C "C-Term TYR C" 6 12.010 3 atom 569 29 H "C-Term TYR HN" 1 1.008 1 atom 570 25 O2 "C-Term TYR OXT" 8 16.000 1 atom 571 35 H1 "C-Term TYR HA" 1 1.008 1 atom 572 14 N "C-Term TRP N" 7 14.010 3 atom 573 1 CT "C-Term TRP CA" 6 12.010 4 atom 574 2 C "C-Term TRP C" 6 12.010 3 atom 575 29 H "C-Term TRP HN" 1 1.008 1 atom 576 25 O2 "C-Term TRP OXT" 8 16.000 1 atom 577 35 H1 "C-Term TRP HA" 1 1.008 1 atom 578 14 N "C-Term HIS (+) N" 7 14.010 3 atom 579 1 CT "C-Term HIS (+) CA" 6 12.010 4 atom 580 2 C "C-Term HIS (+) C" 6 12.010 3 atom 581 29 H "C-Term HIS (+) HN" 1 1.008 1 atom 582 25 O2 "C-Term HIS (+) OXT" 8 16.000 1 atom 583 35 H1 "C-Term HIS (+) HA" 1 1.008 1 atom 584 14 N "C-Term HIS (HD) N" 7 14.010 3 atom 585 1 CT "C-Term HIS (HD) CA" 6 12.010 4 atom 586 2 C "C-Term HIS (HD) C" 6 12.010 3 atom 587 29 H "C-Term HIS (HD) HN" 1 1.008 1 atom 588 25 O2 "C-Term HIS (HD) OXT" 8 16.000 1 atom 589 35 H1 "C-Term HIS (HD) HA" 1 1.008 1 atom 590 14 N "C-Term HIS (HE) N" 7 14.010 3 atom 591 1 CT "C-Term HIS (HE) CA" 6 12.010 4 atom 592 2 C "C-Term HIS (HE) C" 6 12.010 3 atom 593 29 H "C-Term HIS (HE) HN" 1 1.008 1 atom 594 25 O2 "C-Term HIS (HE) OXT" 8 16.000 1 atom 595 35 H1 "C-Term HIS (HE) HA" 1 1.008 1 atom 596 14 N "C-Term ASP N" 7 14.010 3 atom 597 1 CT "C-Term ASP CA" 6 12.010 4 atom 598 2 C "C-Term ASP C" 6 12.010 3 atom 599 29 H "C-Term ASP HN" 1 1.008 1 atom 600 25 O2 "C-Term ASP OXT" 8 16.000 1 atom 601 35 H1 "C-Term ASP HA" 1 1.008 1 atom 602 14 N "C-Term ASN N" 7 14.010 3 atom 603 1 CT "C-Term ASN CA" 6 12.010 4 atom 604 2 C "C-Term ASN C" 6 12.010 3 atom 605 29 H "C-Term ASN HN" 1 1.008 1 atom 606 25 O2 "C-Term ASN OXT" 8 16.000 1 atom 607 35 H1 "C-Term ASN HA" 1 1.008 1 atom 608 14 N "C-Term GLU N" 7 14.010 3 atom 609 1 CT "C-Term GLU CA" 6 12.010 4 atom 610 2 C "C-Term GLU C" 6 12.010 3 atom 611 29 H "C-Term GLU HN" 1 1.008 1 atom 612 25 O2 "C-Term GLU OXT" 8 16.000 1 atom 613 35 H1 "C-Term GLU HA" 1 1.008 1 atom 614 14 N "C-Term GLN N" 7 14.010 3 atom 615 1 CT "C-Term GLN CA" 6 12.010 4 atom 616 2 C "C-Term GLN C" 6 12.010 3 atom 617 29 H "C-Term GLN HN" 1 1.008 1 atom 618 25 O2 "C-Term GLN OXT" 8 16.000 1 atom 619 35 H1 "C-Term GLN HA" 1 1.008 1 atom 620 14 N "C-Term MET N" 7 14.010 3 atom 621 1 CT "C-Term MET CA" 6 12.010 4 atom 622 2 C "C-Term MET C" 6 12.010 3 atom 623 29 H "C-Term MET HN" 1 1.008 1 atom 624 25 O2 "C-Term MET OXT" 8 16.000 1 atom 625 35 H1 "C-Term MET HA" 1 1.008 1 atom 626 14 N "C-Term LYS N" 7 14.010 3 atom 627 1 CT "C-Term LYS CA" 6 12.010 4 atom 628 2 C "C-Term LYS C" 6 12.010 3 atom 629 29 H "C-Term LYS HN" 1 1.008 1 atom 630 25 O2 "C-Term LYS OXT" 8 16.000 1 atom 631 35 H1 "C-Term LYS HA" 1 1.008 1 atom 632 14 N "C-Term ARG N" 7 14.010 3 atom 633 1 CT "C-Term ARG CA" 6 12.010 4 atom 634 2 C "C-Term ARG C" 6 12.010 3 atom 635 29 H "C-Term ARG HN" 1 1.008 1 atom 636 25 O2 "C-Term ARG OXT" 8 16.000 1 atom 637 35 H1 "C-Term ARG HA" 1 1.008 1 atom 638 14 N "C-Term ORN N" 7 14.010 3 atom 639 1 CT "C-Term ORN CA" 6 12.010 4 atom 640 2 C "C-Term ORN C" 6 12.010 3 atom 641 29 H "C-Term ORN HN" 1 1.008 1 atom 642 25 O2 "C-Term ORN OXT" 8 16.000 1 atom 643 35 H1 "C-Term ORN HA" 1 1.008 1 atom 644 14 N "C-Term AIB N" 7 14.010 3 atom 645 1 CT "C-Term AIB CA" 6 12.010 4 atom 646 2 C "C-Term AIB C" 6 12.010 3 atom 647 29 H "C-Term AIB HN" 1 1.008 1 atom 648 25 O2 "C-Term AIB OXT" 8 16.000 1 atom 1001 23 OS "R-Adenosine O5'" 8 16.000 2 atom 1002 1 CT "R-Adenosine C5'" 6 12.010 4 atom 1003 35 H1 "R-Adenosine H5'1" 1 1.008 1 atom 1004 35 H1 "R-Adenosine H5'2" 1 1.008 1 atom 1005 1 CT "R-Adenosine C4'" 6 12.010 4 atom 1006 35 H1 "R-Adenosine H4'" 1 1.008 1 atom 1007 23 OS "R-Adenosine O4'" 8 16.000 2 atom 1008 1 CT "R-Adenosine C1'" 6 12.010 4 atom 1009 36 H2 "R-Adenosine H1'" 1 1.008 1 atom 1010 1 CT "R-Adenosine C3'" 6 12.010 4 atom 1011 35 H1 "R-Adenosine H3'" 1 1.008 1 atom 1012 1 CT "R-Adenosine C2'" 6 12.010 4 atom 1013 35 H1 "R-Adenosine H2'1" 1 1.008 1 atom 1014 22 OH "R-Adenosine O2'" 8 16.000 2 atom 1015 31 HO "R-Adenosine HO'2" 1 1.008 1 atom 1016 23 OS "R-Adenosine O3'" 8 16.000 2 atom 1017 18 N* "R-Adenosine N9" 7 14.010 3 atom 1018 9 CB "R-Adenosine C4" 6 12.010 3 atom 1019 9 CB "R-Adenosine C5" 6 12.010 3 atom 1020 16 NB "R-Adenosine N7" 7 14.010 2 atom 1021 12 CK "R-Adenosine C8" 6 12.010 3 atom 1022 17 NC "R-Adenosine N3" 7 14.010 2 atom 1023 13 CQ "R-Adenosine C2" 6 12.010 3 atom 1024 17 NC "R-Adenosine N1" 7 14.010 2 atom 1025 3 CA "R-Adenosine C6" 6 12.010 3 atom 1026 40 H5 "R-Adenosine H2" 1 1.008 1 atom 1027 19 N2 "R-Adenosine N6" 7 14.010 3 atom 1028 29 H "R-Adenosine H61" 1 1.008 1 atom 1029 29 H "R-Adenosine H62" 1 1.008 1 atom 1030 40 H5 "R-Adenosine H8" 1 1.008 1 atom 1031 23 OS "R-Guanosine O5'" 8 16.000 2 atom 1032 1 CT "R-Guanosine C5'" 6 12.010 4 atom 1033 35 H1 "R-Guanosine H5'1" 1 1.008 1 atom 1034 35 H1 "R-Guanosine H5'2" 1 1.008 1 atom 1035 1 CT "R-Guanosine C4'" 6 12.010 4 atom 1036 35 H1 "R-Guanosine H4'" 1 1.008 1 atom 1037 23 OS "R-Guanosine O4'" 8 16.000 2 atom 1038 1 CT "R-Guanosine C1'" 6 12.010 4 atom 1039 36 H2 "R-Guanosine H1'" 1 1.008 1 atom 1040 1 CT "R-Guanosine C3'" 6 12.010 4 atom 1041 35 H1 "R-Guanosine H3'" 1 1.008 1 atom 1042 1 CT "R-Guanosine C2'" 6 12.010 4 atom 1043 35 H1 "R-Guanosine H2'1" 1 1.008 1 atom 1044 22 OH "R-Guanosine O2'" 8 16.000 2 atom 1045 31 HO "R-Guanosine HO'2" 1 1.008 1 atom 1046 23 OS "R-Guanosine O3'" 8 16.000 2 atom 1047 18 N* "R-Guanosine N9" 7 14.010 3 atom 1048 9 CB "R-Guanosine C4" 6 12.010 3 atom 1049 9 CB "R-Guanosine C5" 6 12.010 3 atom 1050 16 NB "R-Guanosine N7" 7 14.010 2 atom 1051 12 CK "R-Guanosine C8" 6 12.010 3 atom 1052 17 NC "R-Guanosine N3" 7 14.010 2 atom 1053 3 CA "R-Guanosine C2" 6 12.010 3 atom 1054 15 NA "R-Guanosine N1" 7 14.010 3 atom 1055 2 C "R-Guanosine C6" 6 12.010 3 atom 1056 29 H "R-Guanosine H1" 1 1.008 1 atom 1057 19 N2 "R-Guanosine N2" 7 14.010 3 atom 1058 29 H "R-Guanosine H21" 1 1.008 1 atom 1059 29 H "R-Guanosine H22" 1 1.008 1 atom 1060 24 O "R-Guanosine O6" 8 16.000 1 atom 1061 40 H5 "R-Guanosine H8" 1 1.008 1 atom 1062 23 OS "R-Cytosine O5'" 8 16.000 2 atom 1063 1 CT "R-Cytosine C5'" 6 12.010 4 atom 1064 35 H1 "R-Cytosine H5'1" 1 1.008 1 atom 1065 35 H1 "R-Cytosine H5'2" 1 1.008 1 atom 1066 1 CT "R-Cytosine C4'" 6 12.010 4 atom 1067 35 H1 "R-Cytosine H4'" 1 1.008 1 atom 1068 23 OS "R-Cytosine O4'" 8 16.000 2 atom 1069 1 CT "R-Cytosine C1'" 6 12.010 4 atom 1070 36 H2 "R-Cytosine H1'" 1 1.008 1 atom 1071 1 CT "R-Cytosine C3'" 6 12.010 4 atom 1072 35 H1 "R-Cytosine H3'" 1 1.008 1 atom 1073 1 CT "R-Cytosine C2'" 6 12.010 4 atom 1074 35 H1 "R-Cytosine H2'1" 1 1.008 1 atom 1075 22 OH "R-Cytosine O2'" 8 16.000 2 atom 1076 31 HO "R-Cytosine HO'2" 1 1.008 1 atom 1077 23 OS "R-Cytosine O3'" 8 16.000 2 atom 1078 18 N* "R-Cytosine N1" 7 14.010 3 atom 1079 2 C "R-Cytosine C2" 6 12.010 3 atom 1080 17 NC "R-Cytosine N3" 7 14.010 2 atom 1081 3 CA "R-Cytosine C4" 6 12.010 3 atom 1082 4 CM "R-Cytosine C5" 6 12.010 3 atom 1083 4 CM "R-Cytosine C6" 6 12.010 3 atom 1084 24 O "R-Cytosine O2" 8 16.000 1 atom 1085 19 N2 "R-Cytosine N4" 7 14.010 3 atom 1086 29 H "R-Cytosine H41" 1 1.008 1 atom 1087 29 H "R-Cytosine H42" 1 1.008 1 atom 1088 33 HA "R-Cytosine H5" 1 1.008 1 atom 1089 39 H4 "R-Cytosine H6" 1 1.008 1 atom 1090 23 OS "R-Uracil O5'" 8 16.000 2 atom 1091 1 CT "R-Uracil C5'" 6 12.010 4 atom 1092 35 H1 "R-Uracil H5'1" 1 1.008 1 atom 1093 35 H1 "R-Uracil H5'2" 1 1.008 1 atom 1094 1 CT "R-Uracil C4'" 6 12.010 4 atom 1095 35 H1 "R-Uracil H4'" 1 1.008 1 atom 1096 23 OS "R-Uracil O4'" 8 16.000 2 atom 1097 1 CT "R-Uracil C1'" 6 12.010 4 atom 1098 36 H2 "R-Uracil H1'" 1 1.008 1 atom 1099 1 CT "R-Uracil C3'" 6 12.010 4 atom 1100 35 H1 "R-Uracil H3'" 1 1.008 1 atom 1101 1 CT "R-Uracil C2'" 6 12.010 4 atom 1102 35 H1 "R-Uracil H2'1" 1 1.008 1 atom 1103 22 OH "R-Uracil O2'" 8 16.000 2 atom 1104 31 HO "R-Uracil HO'2" 1 1.008 1 atom 1105 23 OS "R-Uracil O3'" 8 16.000 2 atom 1106 18 N* "R-Uracil N1" 7 14.010 3 atom 1107 2 C "R-Uracil C2" 6 12.010 3 atom 1108 15 NA "R-Uracil N3" 7 14.010 3 atom 1109 2 C "R-Uracil C4" 6 12.010 3 atom 1110 4 CM "R-Uracil C5" 6 12.010 3 atom 1111 4 CM "R-Uracil C6" 6 12.010 3 atom 1112 24 O "R-Uracil O2" 8 16.000 1 atom 1113 29 H "R-Uracil H3" 1 1.008 1 atom 1114 24 O "R-Uracil O4" 8 16.000 1 atom 1115 33 HA "R-Uracil H5" 1 1.008 1 atom 1116 39 H4 "R-Uracil H6" 1 1.008 1 atom 1117 23 OS "D-Adenosine O5'" 8 16.000 2 atom 1118 1 CT "D-Adenosine C5'" 6 12.010 4 atom 1119 35 H1 "D-Adenosine H5'1" 1 1.008 1 atom 1120 35 H1 "D-Adenosine H5'2" 1 1.008 1 atom 1121 1 CT "D-Adenosine C4'" 6 12.010 4 atom 1122 35 H1 "D-Adenosine H4'" 1 1.008 1 atom 1123 23 OS "D-Adenosine O4'" 8 16.000 2 atom 1124 1 CT "D-Adenosine C1'" 6 12.010 4 atom 1125 36 H2 "D-Adenosine H1'" 1 1.008 1 atom 1126 1 CT "D-Adenosine C3'" 6 12.010 4 atom 1127 35 H1 "D-Adenosine H3'" 1 1.008 1 atom 1128 1 CT "D-Adenosine C2'" 6 12.010 4 atom 1129 34 HC "D-Adenosine H2'1" 1 1.008 1 atom 1130 34 HC "D-Adenosine H2'2" 1 1.008 1 atom 1131 23 OS "D-Adenosine O3'" 8 16.000 2 atom 1132 18 N* "D-Adenosine N9" 7 14.010 3 atom 1133 9 CB "D-Adenosine C4" 6 12.010 3 atom 1134 9 CB "D-Adenosine C5" 6 12.010 3 atom 1135 16 NB "D-Adenosine N7" 7 14.010 2 atom 1136 12 CK "D-Adenosine C8" 6 12.010 3 atom 1137 17 NC "D-Adenosine N3" 7 14.010 2 atom 1138 13 CQ "D-Adenosine C2" 6 12.010 3 atom 1139 17 NC "D-Adenosine N1" 7 14.010 2 atom 1140 3 CA "D-Adenosine C6" 6 12.000 3 atom 1141 40 H5 "D-Adenosine H2" 1 1.008 1 atom 1142 19 N2 "D-Adenosine N6" 7 14.010 3 atom 1143 29 H "D-Adenosine H61" 1 1.008 1 atom 1144 29 H "D-Adenosine H62" 1 1.008 1 atom 1145 40 H5 "D-Adenosine H8" 1 1.008 1 atom 1146 23 OS "D-Guanosine O5'" 8 16.000 2 atom 1147 1 CT "D-Guanosine C5'" 6 12.010 4 atom 1148 35 H1 "D-Guanosine H5'1" 1 1.008 1 atom 1149 35 H1 "D-Guanosine H5'2" 1 1.008 1 atom 1150 1 CT "D-Guanosine C4'" 6 12.010 4 atom 1151 35 H1 "D-Guanosine H4'" 1 1.008 1 atom 1152 23 OS "D-Guanosine O4'" 8 16.000 2 atom 1153 1 CT "D-Guanosine C1'" 6 12.010 4 atom 1154 36 H2 "D-Guanosine H1'" 1 1.008 1 atom 1155 1 CT "D-Guanosine C3'" 6 12.010 4 atom 1156 35 H1 "D-Guanosine H3'" 1 1.008 1 atom 1157 1 CT "D-Guanosine C2'" 6 12.010 4 atom 1158 34 HC "D-Guanosine H2'1" 1 1.008 1 atom 1159 34 HC "D-Guanosine H2'2" 1 1.008 1 atom 1160 23 OS "D-Guanosine O3'" 8 16.000 2 atom 1161 18 N* "D-Guanosine N9" 7 14.010 3 atom 1162 9 CB "D-Guanosine C4" 6 12.010 3 atom 1163 9 CB "D-Guanosine C5" 6 12.010 3 atom 1164 16 NB "D-Guanosine N7" 7 14.010 2 atom 1165 12 CK "D-Guanosine C8" 6 12.010 3 atom 1166 17 NC "D-Guanosine N3" 7 14.010 2 atom 1167 3 CA "D-Guanosine C2" 6 12.010 3 atom 1168 15 NA "D-Guanosine N1" 7 14.010 3 atom 1169 2 C "D-Guanosine C6" 6 12.010 3 atom 1170 29 H "D-Guanosine H1" 1 1.008 1 atom 1171 19 N2 "D-Guanosine N2" 7 14.010 3 atom 1172 29 H "D-Guanosine H21" 1 1.008 1 atom 1173 29 H "D-Guanosine H22" 1 1.008 1 atom 1174 24 O "D-Guanosine O6" 8 16.000 1 atom 1175 40 H5 "D-Guanosine H8" 1 1.008 1 atom 1176 23 OS "D-Cytosine O5'" 8 16.000 2 atom 1177 1 CT "D-Cytosine C5'" 6 12.010 4 atom 1178 35 H1 "D-Cytosine H5'1" 1 1.008 1 atom 1179 35 H1 "D-Cytosine H5'2" 1 1.008 1 atom 1180 1 CT "D-Cytosine C4'" 6 12.010 4 atom 1181 35 H1 "D-Cytosine H4'" 1 1.008 1 atom 1182 23 OS "D-Cytosine O4'" 8 16.000 2 atom 1183 1 CT "D-Cytosine C1'" 6 12.010 4 atom 1184 36 H2 "D-Cytosine H1'" 1 1.008 1 atom 1185 1 CT "D-Cytosine C3'" 6 12.010 4 atom 1186 35 H1 "D-Cytosine H3'" 1 1.008 1 atom 1187 1 CT "D-Cytosine C2'" 6 12.010 4 atom 1188 34 HC "D-Cytosine H2'1" 1 1.008 1 atom 1189 34 HC "D-Cytosine H2'2" 1 1.008 1 atom 1190 23 OS "D-Cytosine O3'" 8 16.000 2 atom 1191 18 N* "D-Cytosine N1" 7 14.010 3 atom 1192 2 C "D-Cytosine C2" 6 12.010 3 atom 1193 17 NC "D-Cytosine N3" 7 14.010 2 atom 1194 3 CA "D-Cytosine C4" 6 12.010 3 atom 1195 4 CM "D-Cytosine C5" 6 12.010 3 atom 1196 4 CM "D-Cytosine C6" 6 12.010 3 atom 1197 24 O "D-Cytosine O2" 8 16.000 1 atom 1198 19 N2 "D-Cytosine N4" 7 14.010 3 atom 1199 29 H "D-Cytosine H41" 1 1.008 1 atom 1200 29 H "D-Cytosine H42" 1 1.008 1 atom 1201 33 HA "D-Cytosine H5" 1 1.008 1 atom 1202 39 H4 "D-Cytosine H6" 1 1.008 1 atom 1203 23 OS "D-Thymine O5'" 8 16.000 2 atom 1204 1 CT "D-Thymine C5'" 6 12.010 4 atom 1205 35 H1 "D-Thymine H5'1" 1 1.008 1 atom 1206 35 H1 "D-Thymine H5'2" 1 1.008 1 atom 1207 1 CT "D-Thymine C4'" 6 12.010 4 atom 1208 35 H1 "D-Thymine H4'" 1 1.008 1 atom 1209 23 OS "D-Thymine O4'" 8 16.000 2 atom 1210 1 CT "D-Thymine C1'" 6 12.010 4 atom 1211 36 H2 "D-Thymine H1'" 1 1.008 1 atom 1212 1 CT "D-Thymine C3'" 6 12.010 4 atom 1213 35 H1 "D-Thymine H3'" 1 1.008 1 atom 1214 1 CT "D-Thymine C2'" 6 12.010 4 atom 1215 34 HC "D-Thymine H2'1" 1 1.008 1 atom 1216 34 HC "D-Thymine H2'2" 1 1.008 1 atom 1217 23 OS "D-Thymine O3'" 8 16.000 2 atom 1218 18 N* "D-Thymine N1" 7 14.010 3 atom 1219 2 C "D-Thymine C2" 6 12.010 3 atom 1220 15 NA "D-Thymine N3" 7 14.010 3 atom 1221 2 C "D-Thymine C4" 6 12.010 3 atom 1222 4 CM "D-Thymine C5" 6 12.010 3 atom 1223 4 CM "D-Thymine C6" 6 12.010 3 atom 1224 24 O "D-Thymine O2" 8 16.000 1 atom 1225 29 H "D-Thymine H3" 1 1.008 1 atom 1226 24 O "D-Thymine O4" 8 16.000 1 atom 1227 1 CT "D-Thymine C7" 6 12.010 4 atom 1228 34 HC "D-Thymine H7" 1 1.008 1 atom 1229 39 H4 "D-Thymine H6" 1 1.008 1 atom 1230 28 P "R-Phosphodiester P" 15 30.970 4 atom 1231 25 O2 "R-Phosphodiester OP" 8 16.000 1 atom 1232 22 OH "R-5'-Hydroxyl O5'" 8 16.000 2 atom 1233 31 HO "R-5'-Hydroxyl H5T" 1 1.008 1 atom 1234 23 OS "R-5'-Phosphate O5'" 8 16.000 2 atom 1235 28 P "R-5'-Phosphate P" 15 30.970 4 atom 1236 25 O2 "R-5'-Phosphate OP" 8 16.000 1 atom 1237 22 OH "R-3'-Hydroxyl O3'" 8 16.000 2 atom 1238 31 HO "R-3'-Hydroxyl H3T" 1 1.008 1 atom 1239 23 OS "R-3'-Phosphate O3'" 8 16.000 2 atom 1240 28 P "R-3'-Phosphate P" 15 30.970 4 atom 1241 25 O2 "R-3'-Phosphate OP" 8 16.000 1 atom 1242 28 P "D-Phosphodiester P" 15 30.970 4 atom 1243 25 O2 "D-Phosphodiester OP" 8 16.000 1 atom 1244 22 OH "D-5'-Hydroxyl O5'" 8 16.000 2 atom 1245 31 HO "D-5'-Hydroxyl H5T" 1 1.008 1 atom 1246 23 OS "D-5'-Phosphate O5'" 8 16.000 2 atom 1247 28 P "D-5'-Phosphate P" 15 30.970 4 atom 1248 25 O2 "D-5'-Phosphate OP" 8 16.000 1 atom 1249 22 OH "D-3'-Hydroxyl O3'" 8 16.000 2 atom 1250 31 HO "D-3'-Hydroxyl H3T" 1 1.008 1 atom 1251 23 OS "D-3'-Phosphate O3'" 8 16.000 2 atom 1252 28 P "D-3'-Phosphate P" 15 30.970 4 atom 1253 25 O2 "D-3'-Phosphate OP" 8 16.000 1 atom 2001 21 OW "TIP3P Oxygen" 8 16.000 2 atom 2002 30 HW "TIP3P Hydrogen" 1 1.008 1 atom 2003 41 Li+ "Li+ Lithium Ion" 3 6.940 0 atom 2004 42 Na+ "Na+ Sodium Ion" 11 22.990 0 atom 2005 43 K+ "K+ Potassium Ion" 19 39.100 0 atom 2006 44 Rb+ "Rb+ Rubidium Ion" 37 85.470 0 atom 2007 45 Cs+ "Cs+ Cesium Ion" 55 132.910 0 atom 2008 46 Mg+ "Mg+2 Magnesium Ion" 12 24.305 0 atom 2009 47 Ca+ "Ca+2 Calcium Ion" 20 40.080 0 atom 2010 48 Zn+ "Zn+2 Zinc Ion" 30 65.400 0 atom 2011 49 Cl- "Cl- Chloride Ion" 17 35.450 0 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 1 1.9080 0.1094 vdw 2 1.9080 0.0860 vdw 3 1.9080 0.0860 vdw 4 1.9080 0.0860 vdw 5 1.9080 0.0860 vdw 6 1.9080 0.0860 vdw 7 1.9080 0.0860 vdw 8 1.9080 0.0860 vdw 9 1.9080 0.0860 vdw 10 1.9080 0.0860 vdw 11 1.9080 0.0860 vdw 12 1.9080 0.0860 vdw 13 1.9080 0.0860 vdw 14 1.8240 0.1700 vdw 15 1.8240 0.1700 vdw 16 1.8240 0.1700 vdw 17 1.8240 0.1700 vdw 18 1.8240 0.1700 vdw 19 1.8240 0.1700 vdw 20 1.8750 0.1700 vdw 21 1.7683 0.1520 vdw 22 1.7210 0.2104 vdw 23 1.6837 0.1700 vdw 24 1.6612 0.2100 vdw 25 1.6612 0.2100 vdw 26 2.0000 0.2500 vdw 27 2.0000 0.2500 vdw 28 2.1000 0.2000 vdw 29 0.6000 0.0157 vdw 30 0.0001 0.0000 vdw 31 0.0001 0.0000 vdw 32 0.6000 0.0157 vdw 33 1.4590 0.0150 vdw 34 1.4870 0.0157 vdw 35 1.3870 0.0157 vdw 36 1.2870 0.0157 vdw 37 1.1870 0.0157 vdw 38 1.1000 0.0157 vdw 39 1.4090 0.0150 vdw 40 1.3590 0.0150 vdw 41 1.1370 0.0183 vdw 42 1.8680 0.00277 vdw 43 2.6580 0.000328 vdw 44 2.9560 0.00017 vdw 45 3.3950 0.0000806 vdw 46 0.7926 0.8947 vdw 47 1.7131 0.459789 vdw 48 1.1000 0.0125 vdw 49 2.4700 0.1000 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 1 1 310.0 1.5260 bond 1 2 317.0 1.5220 bond 1 3 317.0 1.5100 bond 1 4 317.0 1.5100 bond 1 5 317.0 1.5040 bond 1 10 317.0 1.4950 bond 1 14 337.0 1.4490 bond 1 18 337.0 1.4750 bond 1 19 337.0 1.4630 bond 1 20 367.0 1.4710 bond 1 22 320.0 1.4100 bond 1 23 320.0 1.4100 bond 1 26 227.0 1.8100 bond 1 27 237.0 1.8100 bond 1 34 340.0 1.0900 bond 1 35 340.0 1.0900 bond 1 36 340.0 1.0900 bond 1 37 340.0 1.0900 bond 1 38 340.0 1.0900 bond 2 3 469.0 1.4090 bond 2 4 410.0 1.4440 bond 2 9 447.0 1.4190 bond 2 14 490.0 1.3350 bond 2 15 418.0 1.3880 bond 2 17 457.0 1.3580 bond 2 18 424.0 1.3830 bond 2 24 570.0 1.2290 bond 2 25 656.0 1.2500 bond 3 3 469.0 1.4000 bond 3 4 427.0 1.4330 bond 3 9 469.0 1.4040 bond 3 11 469.0 1.4000 bond 3 15 427.0 1.3810 bond 3 17 483.0 1.3390 bond 3 19 481.0 1.3400 bond 3 22 450.0 1.3640 bond 3 33 367.0 1.0800 bond 3 39 367.0 1.0800 bond 4 4 549.0 1.3500 bond 4 18 448.0 1.3650 bond 4 33 367.0 1.0800 bond 4 39 367.0 1.0800 bond 4 40 367.0 1.0800 bond 5 6 512.0 1.3750 bond 5 7 518.0 1.3710 bond 5 15 422.0 1.3850 bond 5 16 410.0 1.3940 bond 6 16 410.0 1.3940 bond 6 39 367.0 1.0800 bond 7 10 546.0 1.3520 bond 7 15 427.0 1.3810 bond 7 39 367.0 1.0800 bond 8 15 477.0 1.3430 bond 8 16 488.0 1.3350 bond 8 40 367.0 1.0800 bond 9 9 520.0 1.3700 bond 9 10 388.0 1.4590 bond 9 11 447.0 1.4190 bond 9 16 414.0 1.3910 bond 9 17 461.0 1.3540 bond 9 18 436.0 1.3740 bond 10 34 367.0 1.0800 bond 11 15 428.0 1.3800 bond 12 16 529.0 1.3040 bond 12 18 440.0 1.3710 bond 12 40 367.0 1.0800 bond 13 17 502.0 1.3240 bond 13 40 367.0 1.0800 bond 14 29 434.0 1.0100 bond 15 29 434.0 1.0100 bond 18 29 434.0 1.0100 bond 19 29 434.0 1.0100 bond 20 29 434.0 1.0100 bond 21 30 553.0 0.9572 bond 22 28 230.0 1.6100 bond 22 31 553.0 0.9600 bond 23 28 230.0 1.6100 bond 23 31 553.0 0.9600 bond 25 28 525.0 1.4800 bond 26 26 166.0 2.0380 bond 27 32 274.0 1.3360 bond 30 30 553.0 1.5136 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 1 1 1 40.00 109.50 angle 1 1 2 63.00 111.10 angle 1 1 3 63.00 114.00 angle 1 1 5 63.00 113.10 angle 1 1 10 63.00 115.60 angle 1 1 14 80.00 109.70 angle 1 1 18 50.00 109.50 angle 1 1 19 80.00 111.20 angle 1 1 20 80.00 111.20 angle 1 1 22 50.00 109.50 angle 1 1 23 50.00 109.50 angle 1 1 26 50.00 114.70 angle 1 1 27 50.00 108.60 angle 1 1 34 50.00 109.50 angle 1 1 35 50.00 109.50 angle 1 1 36 50.00 109.50 angle 1 1 38 50.00 109.50 angle 2 1 14 63.00 110.10 angle 2 1 20 80.00 111.20 angle 2 1 34 50.00 109.50 angle 2 1 35 50.00 109.50 angle 2 1 38 50.00 109.50 angle 3 1 34 50.00 109.50 angle 4 1 34 50.00 109.50 angle 5 1 34 50.00 109.50 angle 10 1 34 50.00 109.50 angle 14 1 35 50.00 109.50 angle 18 1 23 50.00 109.50 angle 18 1 35 50.00 109.50 angle 18 1 36 50.00 109.50 angle 19 1 35 50.00 109.50 angle 20 1 35 50.00 109.50 angle 20 1 38 50.00 109.50 angle 22 1 35 50.00 109.50 angle 23 1 35 50.00 109.50 angle 23 1 36 50.00 109.50 angle 26 1 35 50.00 109.50 angle 27 1 35 50.00 109.50 angle 34 1 34 35.00 109.50 angle 35 1 35 35.00 109.50 angle 36 1 36 35.00 109.50 angle 38 1 38 35.00 109.50 angle 1 2 14 70.00 116.60 angle 1 2 24 80.00 120.40 angle 1 2 25 70.00 117.00 angle 3 2 3 63.00 120.00 angle 4 2 15 70.00 114.10 angle 4 2 24 80.00 125.30 angle 9 2 15 70.00 111.30 angle 9 2 24 80.00 128.80 angle 14 2 24 80.00 122.90 angle 15 2 18 70.00 115.40 angle 15 2 24 80.00 120.60 angle 17 2 18 70.00 118.60 angle 17 2 24 80.00 122.50 angle 18 2 24 80.00 120.90 angle 24 2 24 80.00 126.00 angle 25 2 25 80.00 126.00 angle 1 3 3 70.00 120.00 angle 2 3 3 63.00 120.00 angle 2 3 33 50.00 120.00 angle 3 3 3 63.00 120.00 angle 3 3 9 63.00 120.00 angle 3 3 11 63.00 120.00 angle 3 3 22 70.00 120.00 angle 3 3 33 50.00 120.00 angle 3 3 39 50.00 120.00 angle 4 3 17 70.00 121.50 angle 4 3 19 70.00 120.10 angle 9 3 17 70.00 117.30 angle 9 3 19 70.00 123.50 angle 9 3 33 50.00 120.00 angle 9 3 39 50.00 120.00 angle 11 3 33 50.00 120.00 angle 15 3 17 70.00 123.30 angle 15 3 19 70.00 116.00 angle 17 3 19 70.00 119.30 angle 19 3 19 70.00 120.00 angle 1 4 2 70.00 119.70 angle 1 4 4 70.00 119.70 angle 2 4 4 63.00 120.70 angle 2 4 33 50.00 119.70 angle 2 4 39 50.00 119.70 angle 3 4 4 63.00 117.00 angle 3 4 33 50.00 123.30 angle 3 4 39 50.00 123.30 angle 4 4 18 70.00 121.20 angle 4 4 33 50.00 119.70 angle 4 4 39 50.00 119.70 angle 18 4 39 50.00 119.10 angle 1 5 6 70.00 120.00 angle 1 5 7 70.00 120.00 angle 1 5 15 70.00 120.00 angle 1 5 16 70.00 120.00 angle 6 5 15 70.00 120.00 angle 7 5 15 70.00 120.00 angle 7 5 16 70.00 120.00 angle 5 6 16 70.00 120.00 angle 5 6 39 50.00 120.00 angle 16 6 39 50.00 120.00 angle 5 7 15 70.00 120.00 angle 5 7 39 50.00 120.00 angle 10 7 15 70.00 108.70 angle 10 7 39 50.00 120.00 angle 15 7 39 50.00 120.00 angle 15 8 15 70.00 120.00 angle 15 8 16 70.00 120.00 angle 15 8 40 50.00 120.00 angle 16 8 40 50.00 120.00 angle 2 9 9 63.00 119.20 angle 2 9 16 70.00 130.00 angle 3 9 9 63.00 117.30 angle 3 9 10 63.00 134.90 angle 3 9 11 63.00 116.20 angle 3 9 16 70.00 132.40 angle 9 9 16 70.00 110.40 angle 9 9 17 70.00 127.70 angle 9 9 18 70.00 106.20 angle 10 9 11 63.00 108.80 angle 17 9 18 70.00 126.20 angle 1 10 7 70.00 125.00 angle 1 10 9 70.00 128.60 angle 7 10 9 63.00 106.40 angle 3 11 9 63.00 122.70 angle 3 11 15 70.00 132.80 angle 9 11 15 70.00 104.40 angle 16 12 18 70.00 113.90 angle 16 12 40 50.00 123.05 angle 18 12 40 50.00 123.05 angle 17 13 17 70.00 129.10 angle 17 13 40 50.00 115.45 angle 1 14 1 50.00 118.00 angle 1 14 2 50.00 121.90 angle 1 14 29 50.00 118.04 angle 2 14 29 50.00 120.00 angle 29 14 29 35.00 120.00 angle 2 15 2 70.00 126.40 angle 2 15 3 70.00 125.20 angle 2 15 29 50.00 116.80 angle 3 15 29 50.00 118.00 angle 5 15 8 70.00 120.00 angle 5 15 29 50.00 120.00 angle 7 15 8 70.00 120.00 angle 7 15 11 70.00 111.60 angle 7 15 29 50.00 120.00 angle 8 15 29 50.00 120.00 angle 11 15 29 50.00 123.10 angle 5 16 8 70.00 117.00 angle 6 16 8 70.00 117.00 angle 9 16 12 70.00 103.80 angle 2 17 3 70.00 120.50 angle 3 17 9 70.00 112.20 angle 3 17 13 70.00 118.60 angle 9 17 13 70.00 111.00 angle 1 18 2 70.00 117.60 angle 1 18 4 70.00 121.20 angle 1 18 9 70.00 125.80 angle 1 18 12 70.00 128.80 angle 2 18 4 70.00 121.60 angle 2 18 29 50.00 119.20 angle 4 18 29 50.00 121.20 angle 9 18 12 70.00 105.40 angle 9 18 29 50.00 125.80 angle 12 18 29 50.00 128.80 angle 1 19 3 50.00 123.20 angle 1 19 29 50.00 118.40 angle 3 19 29 50.00 120.00 angle 29 19 29 35.00 120.00 angle 1 20 1 50.00 109.50 angle 1 20 29 50.00 109.50 angle 29 20 29 35.00 109.50 angle 30 21 30 100.00 104.52 angle 1 22 31 55.00 108.50 angle 3 22 31 50.00 113.00 angle 28 22 31 45.00 108.50 angle 1 23 1 60.00 109.50 angle 1 23 28 100.00 120.50 angle 28 23 28 100.00 120.50 angle 1 26 1 62.00 98.90 angle 1 26 26 68.00 103.70 angle 1 27 32 43.00 96.00 angle 32 27 32 35.00 92.07 angle 22 28 23 45.00 102.60 angle 22 28 25 45.00 108.23 angle 23 28 23 45.00 102.60 angle 23 28 25 100.00 108.23 angle 25 28 25 140.00 119.90 angle 21 30 30 0.00 127.74 ##################################### ## ## ## Improper Torsional Parameters ## ## ## ##################################### imptors 1 14 2 24 10.500 180.0 2 imptors 4 15 2 24 10.500 180.0 2 imptors 9 15 2 24 10.500 180.0 2 imptors 18 15 2 24 10.500 180.0 2 imptors 1 25 2 25 10.500 180.0 2 imptors 3 3 3 1 1.100 180.0 2 imptors 3 3 3 22 1.100 180.0 2 imptors 3 3 3 33 1.100 180.0 2 imptors 11 3 3 33 1.100 180.0 2 imptors 17 4 3 19 1.100 180.0 2 imptors 3 9 3 33 1.100 180.0 2 imptors 9 17 3 19 1.100 180.0 2 imptors 15 17 3 19 1.100 180.0 2 imptors 19 19 3 19 10.500 180.0 2 imptors 4 3 4 33 1.100 180.0 2 imptors 2 4 4 1 1.100 180.0 2 imptors 2 4 4 33 1.100 180.0 2 imptors 18 4 4 39 1.100 180.0 2 imptors 15 6 5 1 1.100 180.0 2 imptors 15 7 5 1 1.100 180.0 2 imptors 16 7 5 1 1.100 180.0 2 imptors 5 16 6 39 1.100 180.0 2 imptors 5 15 7 39 1.100 180.0 2 imptors 10 15 7 39 1.100 180.0 2 imptors 15 15 8 40 1.100 180.0 2 imptors 16 15 8 40 1.100 180.0 2 imptors 15 16 8 40 1.100 180.0 2 imptors 7 9 10 1 1.100 180.0 2 imptors 16 18 12 40 1.100 180.0 2 imptors 17 17 13 40 1.100 180.0 2 imptors 2 1 14 1 1.000 180.0 2 imptors 2 1 14 29 1.000 180.0 2 imptors 2 29 14 29 1.000 180.0 2 imptors 2 2 15 29 1.000 180.0 2 imptors 2 3 15 29 1.000 180.0 2 imptors 8 7 15 29 1.000 180.0 2 imptors 5 8 15 29 1.000 180.0 2 imptors 7 11 15 29 1.000 180.0 2 imptors 4 2 18 1 1.000 180.0 2 imptors 12 9 18 1 1.000 180.0 2 imptors 1 3 19 29 1.000 180.0 2 imptors 3 29 19 29 1.000 180.0 2 ############################ ## ## ## Torsional Parameters ## ## ## ############################ torsion 1 1 1 1 0.200 180.0 1 0.250 180.0 2 0.180 0.0 3 torsion 1 1 1 2 0.156 0.0 3 torsion 1 1 1 14 0.156 0.0 3 torsion 1 1 1 18 0.156 0.0 3 torsion 1 1 1 19 0.156 0.0 3 torsion 1 1 1 20 0.156 0.0 3 torsion 1 1 1 22 0.156 0.0 3 torsion 1 1 1 23 0.156 0.0 3 torsion 1 1 1 26 0.156 0.0 3 torsion 1 1 1 34 0.160 0.0 3 torsion 1 1 1 35 0.156 0.0 3 torsion 1 1 1 36 0.156 0.0 3 torsion 1 1 1 38 0.156 0.0 3 torsion 2 1 1 2 0.156 0.0 3 torsion 2 1 1 3 0.156 0.0 3 torsion 2 1 1 5 0.156 0.0 3 torsion 2 1 1 10 0.156 0.0 3 torsion 2 1 1 14 0.156 0.0 3 torsion 2 1 1 20 0.156 0.0 3 torsion 2 1 1 22 0.156 0.0 3 torsion 2 1 1 26 0.156 0.0 3 torsion 2 1 1 27 0.156 0.0 3 torsion 2 1 1 34 0.156 0.0 3 torsion 2 1 1 35 0.156 0.0 3 torsion 2 1 1 38 0.156 0.0 3 torsion 3 1 1 14 0.156 0.0 3 torsion 3 1 1 20 0.156 0.0 3 torsion 3 1 1 35 0.156 0.0 3 torsion 3 1 1 38 0.156 0.0 3 torsion 5 1 1 14 0.156 0.0 3 torsion 5 1 1 20 0.156 0.0 3 torsion 5 1 1 35 0.156 0.0 3 torsion 5 1 1 38 0.156 0.0 3 torsion 10 1 1 14 0.156 0.0 3 torsion 10 1 1 20 0.156 0.0 3 torsion 10 1 1 35 0.156 0.0 3 torsion 10 1 1 38 0.156 0.0 3 torsion 14 1 1 22 0.156 0.0 3 torsion 14 1 1 26 0.156 0.0 3 torsion 14 1 1 27 0.156 0.0 3 torsion 14 1 1 34 0.156 0.0 3 torsion 14 1 1 35 0.156 0.0 3 torsion 18 1 1 22 0.156 0.0 3 torsion 18 1 1 34 0.156 0.0 3 torsion 18 1 1 35 0.156 0.0 3 torsion 19 1 1 34 0.156 0.0 3 torsion 20 1 1 22 0.156 0.0 3 torsion 20 1 1 26 0.156 0.0 3 torsion 20 1 1 27 0.156 0.0 3 torsion 20 1 1 34 0.156 0.0 3 torsion 20 1 1 35 0.156 0.0 3 torsion 22 1 1 18 0.156 0.0 3 torsion 22 1 1 22 0.144 0.0 3 1.175 0.0 2 torsion 22 1 1 23 0.144 0.0 3 1.175 0.0 2 torsion 22 1 1 34 0.156 0.0 3 0.250 0.0 1 torsion 22 1 1 35 0.156 0.0 3 torsion 22 1 1 36 0.156 0.0 3 torsion 22 1 1 38 0.156 0.0 3 torsion 23 1 1 23 0.144 0.0 3 1.175 0.0 2 torsion 23 1 1 34 0.156 0.0 3 0.250 0.0 1 torsion 23 1 1 35 0.156 0.0 3 torsion 26 1 1 34 0.156 0.0 3 torsion 26 1 1 35 0.156 0.0 3 torsion 26 1 1 38 0.156 0.0 3 torsion 27 1 1 35 0.156 0.0 3 torsion 27 1 1 38 0.156 0.0 3 torsion 34 1 1 34 0.150 0.0 3 torsion 34 1 1 35 0.156 0.0 3 torsion 34 1 1 36 0.156 0.0 3 torsion 34 1 1 38 0.156 0.0 3 torsion 35 1 1 35 0.156 0.0 3 torsion 35 1 1 36 0.156 0.0 3 torsion 35 1 1 38 0.156 0.0 3 torsion 1 1 2 14 0.070 0.0 2 0.100 0.0 4 torsion 1 1 2 24 0.000 0.0 2 torsion 1 1 2 25 0.000 0.0 2 torsion 14 1 2 14 1.700 180.0 1 2.000 180.0 2 torsion 14 1 2 24 0.000 0.0 2 torsion 14 1 2 25 0.000 0.0 2 torsion 20 1 2 14 0.000 0.0 2 torsion 20 1 2 24 0.000 0.0 2 torsion 20 1 2 25 0.000 0.0 2 torsion 34 1 2 14 0.000 0.0 2 torsion 34 1 2 24 0.800 0.0 1 0.080 180.0 3 torsion 34 1 2 25 0.000 0.0 2 torsion 35 1 2 14 0.000 0.0 2 torsion 35 1 2 24 0.800 0.0 1 0.080 180.0 3 torsion 35 1 2 25 0.000 0.0 2 torsion 1 1 3 3 0.000 0.0 2 torsion 34 1 3 3 0.000 0.0 2 torsion 34 1 4 2 0.000 0.0 3 torsion 34 1 4 4 1.150 0.0 1 0.380 180.0 3 torsion 1 1 5 6 0.000 0.0 2 torsion 1 1 5 7 0.000 0.0 2 torsion 1 1 5 15 0.000 0.0 2 torsion 1 1 5 16 0.000 0.0 2 torsion 34 1 5 6 0.000 0.0 2 torsion 34 1 5 7 0.000 0.0 2 torsion 34 1 5 15 0.000 0.0 2 torsion 34 1 5 16 0.000 0.0 2 torsion 1 1 10 7 0.000 0.0 2 torsion 1 1 10 9 0.000 0.0 2 torsion 34 1 10 7 0.000 0.0 2 torsion 34 1 10 9 0.000 0.0 2 torsion 1 1 14 1 0.000 0.0 2 torsion 1 1 14 2 0.530 0.0 1 0.150 180.0 3 0.500 180.0 4 torsion 1 1 14 29 0.000 0.0 2 torsion 2 1 14 1 0.000 0.0 2 torsion 2 1 14 2 0.800 0.0 1 0.850 180.0 2 torsion 2 1 14 29 0.000 0.0 2 torsion 35 1 14 1 0.000 0.0 2 torsion 35 1 14 2 0.000 0.0 2 torsion 35 1 14 29 0.000 0.0 2 torsion 1 1 18 2 0.000 0.0 2 torsion 1 1 18 4 0.000 0.0 2 torsion 1 1 18 9 0.000 0.0 2 torsion 1 1 18 12 0.000 0.0 2 torsion 23 1 18 2 0.000 0.0 2 torsion 23 1 18 4 0.000 180.0 2 2.500 0.0 1 torsion 23 1 18 9 0.000 0.0 2 torsion 23 1 18 12 0.000 180.0 2 2.500 0.0 1 torsion 36 1 18 2 0.000 0.0 2 torsion 36 1 18 4 0.000 0.0 2 torsion 36 1 18 9 0.000 0.0 2 torsion 36 1 18 12 0.000 0.0 2 torsion 1 1 19 3 0.000 0.0 3 torsion 1 1 19 29 0.000 0.0 3 torsion 35 1 19 3 0.000 0.0 3 torsion 35 1 19 29 0.000 0.0 3 torsion 1 1 20 1 0.156 0.0 3 torsion 1 1 20 29 0.156 0.0 3 torsion 2 1 20 1 0.156 0.0 3 torsion 2 1 20 29 0.156 0.0 3 torsion 35 1 20 1 0.156 0.0 3 torsion 35 1 20 29 0.156 0.0 3 torsion 38 1 20 1 0.156 0.0 3 torsion 38 1 20 29 0.156 0.0 3 torsion 1 1 22 31 0.025 0.0 1 0.160 0.0 3 torsion 35 1 22 31 0.167 0.0 3 torsion 1 1 23 1 0.383 0.0 3 0.100 180.0 2 torsion 1 1 23 2 0.383 0.0 3 0.800 180.0 1 torsion 1 1 23 28 0.383 0.0 3 torsion 18 1 23 1 0.383 0.0 3 0.650 0.0 2 torsion 23 1 23 1 1.350 180.0 1 0.850 180.0 2 0.100 0.0 3 torsion 35 1 23 1 0.383 0.0 3 torsion 35 1 23 28 0.383 0.0 3 torsion 36 1 23 1 0.383 0.0 3 torsion 1 1 26 1 0.333 0.0 3 torsion 1 1 26 26 0.333 0.0 3 torsion 35 1 26 1 0.333 0.0 3 torsion 35 1 26 26 0.333 0.0 3 torsion 1 1 27 32 0.250 0.0 3 torsion 35 1 27 32 0.250 0.0 3 torsion 15 2 4 1 2.175 180.0 2 torsion 15 2 4 4 2.175 180.0 2 torsion 15 2 4 33 2.175 180.0 2 torsion 24 2 4 1 2.175 180.0 2 torsion 24 2 4 4 2.175 180.0 2 0.300 0.0 3 torsion 24 2 4 33 2.175 180.0 2 torsion 15 2 9 9 3.000 180.0 2 torsion 15 2 9 16 3.000 180.0 2 torsion 24 2 9 9 3.000 180.0 2 torsion 24 2 9 16 3.000 180.0 2 torsion 1 2 14 1 2.500 180.0 2 torsion 1 2 14 29 2.500 180.0 2 torsion 24 2 14 1 2.500 180.0 2 torsion 24 2 14 29 2.000 0.0 1 2.500 180.0 2 torsion 4 2 15 2 1.350 180.0 2 torsion 4 2 15 29 1.350 180.0 2 torsion 9 2 15 3 1.350 180.0 2 torsion 9 2 15 29 1.350 180.0 2 torsion 18 2 15 2 1.350 180.0 2 torsion 18 2 15 29 1.350 180.0 2 torsion 24 2 15 2 1.350 180.0 2 torsion 24 2 15 3 1.350 180.0 2 torsion 24 2 15 29 1.350 180.0 2 torsion 18 2 17 3 4.000 180.0 2 torsion 24 2 17 3 4.000 180.0 2 torsion 15 2 18 1 1.450 180.0 2 torsion 15 2 18 4 1.450 180.0 2 torsion 17 2 18 1 1.450 180.0 2 torsion 17 2 18 4 1.450 180.0 2 torsion 24 2 18 1 1.450 180.0 2 torsion 24 2 18 4 1.450 180.0 2 torsion 24 2 22 31 1.900 0.0 1 2.300 180.0 2 torsion 24 2 23 1 1.400 180.0 1 2.700 180.0 2 torsion 1 3 3 3 3.625 180.0 2 torsion 1 3 3 33 3.625 180.0 2 torsion 3 3 3 3 3.625 180.0 2 torsion 3 3 3 9 3.625 180.0 2 torsion 3 3 3 11 3.625 180.0 2 torsion 3 3 3 22 3.625 180.0 2 torsion 3 3 3 33 3.625 180.0 2 torsion 9 3 3 33 3.625 180.0 2 torsion 11 3 3 33 3.625 180.0 2 torsion 22 3 3 33 3.625 180.0 2 torsion 33 3 3 33 3.625 180.0 2 torsion 17 3 4 4 2.550 180.0 2 torsion 17 3 4 33 2.550 180.0 2 torsion 19 3 4 4 2.550 180.0 2 torsion 19 3 4 33 2.550 180.0 2 torsion 3 3 9 10 3.500 180.0 2 torsion 3 3 9 11 3.500 180.0 2 torsion 17 3 9 9 3.500 180.0 2 torsion 17 3 9 16 3.500 180.0 2 torsion 19 3 9 9 3.500 180.0 2 torsion 19 3 9 16 3.500 180.0 2 torsion 33 3 9 10 3.500 180.0 2 torsion 33 3 9 11 3.500 180.0 2 torsion 3 3 11 9 3.625 180.0 2 torsion 3 3 11 15 3.625 180.0 2 torsion 33 3 11 9 3.625 180.0 2 torsion 33 3 11 15 3.625 180.0 2 torsion 17 3 15 2 1.500 180.0 2 torsion 17 3 15 29 1.500 180.0 2 torsion 19 3 15 2 1.500 180.0 2 torsion 19 3 15 29 1.500 180.0 2 torsion 4 3 17 2 4.800 180.0 2 torsion 9 3 17 13 4.800 180.0 2 torsion 15 3 17 9 4.800 180.0 2 torsion 19 3 17 2 4.800 180.0 2 torsion 19 3 17 9 4.800 180.0 2 torsion 19 3 17 13 4.800 180.0 2 torsion 4 3 19 29 2.400 180.0 2 torsion 9 3 19 29 2.400 180.0 2 torsion 15 3 19 29 2.400 180.0 2 torsion 17 3 19 29 2.400 180.0 2 torsion 19 3 19 1 2.400 180.0 2 torsion 19 3 19 29 2.400 180.0 2 torsion 3 3 22 31 0.900 180.0 2 torsion 1 4 4 1 1.900 180.0 1 6.650 180.0 2 torsion 1 4 4 18 6.650 180.0 2 torsion 1 4 4 39 6.650 180.0 2 torsion 2 4 4 18 6.650 180.0 2 torsion 2 4 4 39 6.650 180.0 2 torsion 3 4 4 18 6.650 180.0 2 torsion 3 4 4 39 6.650 180.0 2 torsion 33 4 4 18 6.650 180.0 2 torsion 33 4 4 39 6.650 180.0 2 torsion 4 4 18 1 1.850 180.0 2 torsion 4 4 18 2 1.850 180.0 2 torsion 39 4 18 1 1.850 180.0 2 torsion 39 4 18 2 1.850 180.0 2 torsion 1 5 6 16 5.150 180.0 2 torsion 1 5 6 39 5.150 180.0 2 torsion 15 5 6 16 5.150 180.0 2 torsion 15 5 6 39 5.150 180.0 2 torsion 1 5 7 15 5.375 180.0 2 torsion 1 5 7 39 5.375 180.0 2 torsion 15 5 7 15 5.375 180.0 2 torsion 15 5 7 39 5.375 180.0 2 torsion 16 5 7 15 5.375 180.0 2 torsion 16 5 7 39 5.375 180.0 2 torsion 1 5 15 8 1.400 180.0 2 torsion 1 5 15 29 1.400 180.0 2 torsion 6 5 15 8 1.400 180.0 2 torsion 6 5 15 29 1.400 180.0 2 torsion 7 5 15 8 1.400 180.0 2 torsion 7 5 15 29 1.400 180.0 2 torsion 1 5 16 8 2.400 180.0 2 torsion 7 5 16 8 2.400 180.0 2 torsion 5 6 16 8 2.400 180.0 2 torsion 39 6 16 8 2.400 180.0 2 torsion 15 7 10 1 6.525 180.0 2 torsion 15 7 10 9 6.525 180.0 2 torsion 39 7 10 1 6.525 180.0 2 torsion 39 7 10 9 6.525 180.0 2 torsion 5 7 15 8 1.500 180.0 2 torsion 5 7 15 29 1.500 180.0 2 torsion 10 7 15 11 1.500 180.0 2 torsion 10 7 15 29 1.500 180.0 2 torsion 39 7 15 8 1.500 180.0 2 torsion 39 7 15 11 1.500 180.0 2 torsion 39 7 15 29 1.500 180.0 2 torsion 15 8 15 5 2.325 180.0 2 torsion 15 8 15 7 2.325 180.0 2 torsion 15 8 15 29 2.325 180.0 2 torsion 16 8 15 5 2.325 180.0 2 torsion 16 8 15 7 2.325 180.0 2 torsion 16 8 15 29 2.325 180.0 2 torsion 40 8 15 5 2.325 180.0 2 torsion 40 8 15 7 2.325 180.0 2 torsion 40 8 15 29 2.325 180.0 2 torsion 15 8 16 5 5.000 180.0 2 torsion 15 8 16 6 5.000 180.0 2 torsion 40 8 16 5 5.000 180.0 2 torsion 40 8 16 6 5.000 180.0 2 torsion 2 9 9 17 5.450 180.0 2 torsion 2 9 9 18 5.450 180.0 2 torsion 3 9 9 17 5.450 180.0 2 torsion 3 9 9 18 5.450 180.0 2 torsion 16 9 9 17 5.450 180.0 2 torsion 16 9 9 18 5.450 180.0 2 torsion 3 9 10 1 1.675 180.0 2 torsion 3 9 10 7 1.675 180.0 2 torsion 11 9 10 1 1.675 180.0 2 torsion 11 9 10 7 1.675 180.0 2 torsion 3 9 11 3 3.000 180.0 2 torsion 3 9 11 15 3.000 180.0 2 torsion 10 9 11 3 3.000 180.0 2 torsion 10 9 11 15 3.000 180.0 2 torsion 2 9 16 12 2.550 180.0 2 torsion 3 9 16 12 2.550 180.0 2 torsion 9 9 16 12 2.550 180.0 2 torsion 9 9 17 3 4.150 180.0 2 torsion 9 9 17 13 4.150 180.0 2 torsion 18 9 17 3 4.150 180.0 2 torsion 18 9 17 13 4.150 180.0 2 torsion 9 9 18 1 1.650 180.0 2 torsion 9 9 18 12 1.650 180.0 2 torsion 17 9 18 1 1.650 180.0 2 torsion 17 9 18 12 1.650 180.0 2 torsion 3 11 15 7 1.525 180.0 2 torsion 3 11 15 29 1.525 180.0 2 torsion 9 11 15 7 1.525 180.0 2 torsion 9 11 15 29 1.525 180.0 2 torsion 18 12 16 9 10.000 180.0 2 torsion 40 12 16 9 10.000 180.0 2 torsion 16 12 18 1 1.700 180.0 2 torsion 16 12 18 9 1.700 180.0 2 torsion 40 12 18 1 1.700 180.0 2 torsion 40 12 18 9 1.700 180.0 2 torsion 17 13 17 3 6.800 180.0 2 torsion 17 13 17 9 6.800 180.0 2 torsion 40 13 17 3 6.800 180.0 2 torsion 40 13 17 9 6.800 180.0 2 torsion 31 22 28 23 0.250 0.0 3 torsion 31 22 28 25 0.250 0.0 3 torsion 1 23 28 22 0.250 0.0 3 1.200 0.0 2 torsion 1 23 28 23 0.250 0.0 3 1.200 0.0 2 torsion 1 23 28 25 0.250 0.0 3 torsion 1 26 26 1 3.500 0.0 2 0.600 0.0 3 ######################################## ## ## ## Atomic Partial Charge Parameters ## ## ## ######################################## charge 1 -0.4157 charge 2 -0.0252 charge 3 0.5973 charge 4 0.2719 charge 5 -0.5679 charge 6 0.0698 charge 7 -0.4157 charge 8 0.0337 charge 9 0.5973 charge 10 0.2719 charge 11 -0.5679 charge 12 0.0823 charge 13 -0.1825 charge 14 0.0603 charge 15 -0.4157 charge 16 -0.0875 charge 17 0.5973 charge 18 0.2719 charge 19 -0.5679 charge 20 0.0969 charge 21 0.2985 charge 22 -0.0297 charge 23 -0.3192 charge 24 0.0791 charge 25 -0.3192 charge 26 0.0791 charge 27 -0.4157 charge 28 -0.0518 charge 29 0.5973 charge 30 0.2719 charge 31 -0.5679 charge 32 0.0922 charge 33 -0.1102 charge 34 0.0457 charge 35 0.3531 charge 36 -0.0361 charge 37 -0.4121 charge 38 0.1000 charge 39 -0.4121 charge 40 0.1000 charge 41 -0.4157 charge 42 -0.0597 charge 43 0.5973 charge 44 0.2719 charge 45 -0.5679 charge 46 0.0869 charge 47 0.1303 charge 48 0.0187 charge 49 -0.0430 charge 50 0.0236 charge 51 -0.3204 charge 52 0.0882 charge 53 -0.0660 charge 54 0.0186 charge 55 -0.4157 charge 56 -0.0249 charge 57 0.5973 charge 58 0.2719 charge 59 -0.5679 charge 60 0.0843 charge 61 0.2117 charge 62 0.0352 charge 63 -0.6546 charge 64 0.4275 charge 65 -0.4157 charge 66 -0.0389 charge 67 0.5973 charge 68 0.2719 charge 69 -0.5679 charge 70 0.1007 charge 71 0.3654 charge 72 0.0043 charge 73 -0.6761 charge 74 0.4102 charge 75 -0.2438 charge 76 0.0642 charge 77 -0.4157 charge 78 0.0213 charge 79 0.5973 charge 80 0.2719 charge 81 -0.5679 charge 82 0.1124 charge 83 -0.1231 charge 84 0.1112 charge 85 -0.3119 charge 86 0.1933 charge 87 -0.4157 charge 88 0.0429 charge 89 0.5973 charge 90 0.2719 charge 91 -0.5679 charge 92 0.0766 charge 93 -0.0790 charge 94 0.0910 charge 95 -0.1081 charge 96 -0.2548 charge 97 -0.0266 charge 98 0.5896 charge 99 -0.5748 charge 100 0.0641 charge 101 -0.0070 charge 102 0.0253 charge 103 0.0189 charge 104 0.0213 charge 105 0.0192 charge 106 0.0391 charge 107 -0.4157 charge 108 -0.0024 charge 109 0.5973 charge 110 0.2719 charge 111 -0.5679 charge 112 0.0978 charge 113 -0.0343 charge 114 0.0295 charge 115 0.0118 charge 116 -0.1256 charge 117 0.1330 charge 118 -0.1704 charge 119 0.1430 charge 120 -0.1072 charge 121 0.1297 charge 122 -0.4157 charge 123 -0.0014 charge 124 0.5973 charge 125 0.2719 charge 126 -0.5679 charge 127 0.0876 charge 128 -0.0152 charge 129 0.0295 charge 130 -0.0011 charge 131 -0.1906 charge 132 0.1699 charge 133 -0.2341 charge 134 0.1656 charge 135 0.3226 charge 136 -0.5579 charge 137 0.3992 charge 138 -0.4157 charge 139 -0.0275 charge 140 0.5973 charge 141 0.2719 charge 142 -0.5679 charge 143 0.1123 charge 144 -0.0050 charge 145 0.0339 charge 146 -0.1415 charge 147 -0.1638 charge 148 0.2062 charge 149 0.1243 charge 150 -0.3418 charge 151 0.3412 charge 152 0.1380 charge 153 -0.2387 charge 154 0.1700 charge 155 -0.2601 charge 156 0.1572 charge 157 -0.1972 charge 158 0.1447 charge 159 -0.1134 charge 160 0.1417 charge 161 -0.3479 charge 162 -0.1354 charge 163 0.7341 charge 164 0.2747 charge 165 -0.5894 charge 166 0.1212 charge 167 -0.0414 charge 168 0.0810 charge 169 -0.0012 charge 170 -0.1513 charge 171 0.3866 charge 172 -0.1141 charge 173 0.2317 charge 174 -0.0170 charge 175 0.2681 charge 176 -0.1718 charge 177 0.3911 charge 178 -0.4157 charge 179 0.0188 charge 180 0.5973 charge 181 0.2719 charge 182 -0.5679 charge 183 0.0881 charge 184 -0.0462 charge 185 0.0402 charge 186 -0.0266 charge 187 -0.3811 charge 188 0.3649 charge 189 0.1292 charge 190 0.1147 charge 191 0.2057 charge 192 0.1392 charge 193 -0.5727 charge 194 -0.4157 charge 195 -0.0581 charge 196 0.5973 charge 197 0.2719 charge 198 -0.5679 charge 199 0.1360 charge 200 -0.0074 charge 201 0.0367 charge 202 0.1868 charge 203 -0.5432 charge 204 -0.2207 charge 205 0.1862 charge 206 0.1635 charge 207 0.1435 charge 208 -0.2795 charge 209 0.3339 charge 210 -0.5163 charge 211 0.0381 charge 212 0.5366 charge 213 0.2936 charge 214 -0.5819 charge 215 0.0880 charge 216 -0.0303 charge 217 -0.0122 charge 218 0.7994 charge 219 -0.8014 charge 220 -0.4157 charge 221 0.0143 charge 222 0.5973 charge 223 0.2719 charge 224 -0.5679 charge 225 0.1048 charge 226 -0.2041 charge 227 0.0797 charge 228 0.7130 charge 229 -0.5931 charge 230 -0.9191 charge 231 0.4196 charge 232 -0.5163 charge 233 0.0397 charge 234 0.5366 charge 235 0.2936 charge 236 -0.5819 charge 237 0.1105 charge 238 0.0560 charge 239 -0.0173 charge 240 0.0136 charge 241 -0.0425 charge 242 0.8054 charge 243 -0.8188 charge 244 -0.4157 charge 245 -0.0031 charge 246 0.5973 charge 247 0.2719 charge 248 -0.5679 charge 249 0.0850 charge 250 -0.0036 charge 251 0.0171 charge 252 -0.0645 charge 253 0.0352 charge 254 0.6951 charge 255 -0.6086 charge 256 -0.9407 charge 257 0.4251 charge 258 -0.4157 charge 259 -0.0237 charge 260 0.5973 charge 261 0.2719 charge 262 -0.5679 charge 263 0.0880 charge 264 0.0342 charge 265 0.0241 charge 266 0.0018 charge 267 0.0440 charge 268 -0.2737 charge 269 -0.0536 charge 270 0.0684 charge 271 -0.3479 charge 272 -0.2400 charge 273 0.7341 charge 274 0.2747 charge 275 -0.5894 charge 276 0.1426 charge 277 -0.0094 charge 278 0.0362 charge 279 0.0187 charge 280 0.0103 charge 281 -0.0479 charge 282 0.0621 charge 283 -0.0143 charge 284 0.1135 charge 285 -0.3854 charge 286 0.3400 charge 287 -0.3479 charge 288 -0.2637 charge 289 0.7341 charge 290 0.2747 charge 291 -0.5894 charge 292 0.1560 charge 293 -0.0007 charge 294 0.0327 charge 295 0.0390 charge 296 0.0285 charge 297 0.0486 charge 298 0.0687 charge 299 -0.5295 charge 300 0.3456 charge 301 0.8076 charge 302 -0.8627 charge 303 0.4478 charge 304 -0.3479 charge 305 -0.2400 charge 306 0.7341 charge 307 0.2747 charge 308 -0.5894 charge 309 0.1426 charge 310 0.0099 charge 311 0.0362 charge 312 -0.0279 charge 313 0.0621 charge 314 -0.0143 charge 315 0.1135 charge 316 -0.3854 charge 317 0.3400 charge 318 -0.4157 charge 319 0.1032 charge 320 0.5973 charge 321 0.2719 charge 322 -0.5679 charge 323 -0.2503 charge 324 0.0853 charge 325 -0.4157 !! JWP, 9/99 charge 326 -0.0371 !! JWP, 9/99 charge 327 0.5973 !! JWP, 9/99 charge 328 0.2719 !! JWP, 9/99 charge 329 -0.5679 !! JWP, 9/99 charge 330 0.0850 !! JWP, 9/99 charge 331 -0.0036 !! JWP, 9/99 charge 332 0.0171 !! JWP, 9/99 charge 333 -0.0645 !! JWP, 9/99 charge 334 0.0352 !! JWP, 9/99 charge 335 0.6000 !! JWP, 9/99 charge 336 -0.5700 !! JWP, 9/99 charge 340 -0.3662 charge 341 0.1123 charge 342 0.5972 charge 343 -0.5679 charge 344 -0.8400 !! JWP, 9/99 charge 345 0.4200 !! JWP, 9/99 charge 346 -0.4157 charge 347 0.2719 charge 348 -0.1490 charge 349 0.0976 charge 350 0.2943 charge 351 -0.0100 charge 352 0.6163 charge 353 0.1642 charge 354 -0.5722 charge 355 0.0895 charge 356 0.1414 charge 357 0.1281 charge 358 0.6163 charge 359 0.1997 charge 360 -0.5722 charge 361 0.0889 charge 362 0.0577 charge 363 0.0023 charge 364 0.6163 charge 365 0.2272 charge 366 -0.5722 charge 367 0.1093 charge 368 0.1010 charge 369 0.0343 charge 370 0.6123 charge 371 0.2148 charge 372 -0.5713 charge 373 0.1053 charge 374 0.0311 charge 375 0.0389 charge 376 0.6123 charge 377 0.2329 charge 378 -0.5713 charge 379 0.1031 charge 380 0.1849 charge 381 0.0684 charge 382 0.6163 charge 383 0.1898 charge 384 -0.5722 charge 385 0.0782 charge 386 0.1812 charge 387 0.0332 charge 388 0.6163 charge 389 0.1934 charge 390 -0.5722 charge 391 0.1087 charge 392 0.1325 charge 393 0.0978 charge 394 0.6123 charge 395 0.2023 charge 396 -0.5713 charge 397 0.1411 charge 398 0.2096 charge 399 0.1138 charge 400 0.6163 charge 401 0.1815 charge 402 -0.5713 charge 403 0.0922 charge 404 -0.2020 charge 405 0.1589 charge 406 0.5260 charge 407 0.3120 charge 408 -0.5000 charge 409 0.1000 charge 410 -0.0120 charge 411 0.1000 charge 412 0.1737 charge 413 0.0859 charge 414 0.6123 charge 415 0.1921 charge 416 -0.5713 charge 417 0.1041 charge 418 0.1940 charge 419 0.0766 charge 420 0.6123 charge 421 0.1873 charge 422 -0.5713 charge 423 0.0983 charge 424 0.1913 charge 425 0.0555 charge 426 0.6123 charge 427 0.1888 charge 428 -0.5713 charge 429 0.1162 charge 430 0.2560 charge 431 0.0653 charge 432 0.7214 charge 433 0.1704 charge 434 -0.6013 charge 435 0.1047 charge 436 0.1542 charge 437 0.1126 charge 438 0.6123 charge 439 0.1963 charge 440 -0.5713 charge 441 0.0958 charge 442 0.1472 charge 443 0.0325 charge 444 0.6123 charge 445 0.2016 charge 446 -0.5713 charge 447 0.1380 charge 448 0.0782 charge 449 0.0326 charge 450 0.5621 charge 451 0.2200 charge 452 -0.5889 charge 453 0.1141 charge 454 0.1801 charge 455 0.0811 charge 456 0.6163 charge 457 0.1921 charge 458 -0.5722 charge 459 0.1231 charge 460 0.0017 charge 461 0.0698 charge 462 0.5621 charge 463 0.2391 charge 464 -0.5889 charge 465 0.1202 charge 466 0.1493 charge 467 0.0769 charge 468 0.6123 charge 469 0.1996 charge 470 -0.5713 charge 471 0.1015 charge 472 0.1592 charge 473 0.0429 charge 474 0.6123 charge 475 0.1984 charge 476 -0.5713 charge 477 0.1116 charge 478 0.0966 charge 479 -0.0101 charge 480 0.7214 charge 481 0.2165 charge 482 -0.6013 charge 483 0.1180 charge 484 0.1305 charge 485 -0.0359 charge 486 0.7214 charge 487 0.2083 charge 488 -0.6013 charge 489 0.1242 charge 490 0.0966 charge 491 -0.0101 charge 492 0.7214 charge 493 0.2165 charge 494 -0.6013 charge 495 0.1180 charge 496 0.1000 !! JWP, 9/99 charge 497 0.2447 !! JWP, 9/99 charge 498 0.6163 !! JWP, 9/99 charge 499 0.2000 !! JWP, 9/99 charge 500 -0.5722 !! JWP, 9/99 charge 501 -0.3821 charge 502 -0.2493 charge 503 0.7231 charge 504 0.2681 charge 505 -0.7855 charge 506 0.1056 charge 507 -0.3821 charge 508 -0.1532 charge 509 0.7731 charge 510 0.2681 charge 511 -0.8055 charge 512 0.1067 charge 513 -0.3821 charge 514 -0.3352 charge 515 0.8350 charge 516 0.2681 charge 517 -0.8173 charge 518 0.1438 charge 519 -0.3821 charge 520 -0.2874 charge 521 0.8326 charge 522 0.2681 charge 523 -0.8199 charge 524 0.1346 charge 525 -0.3821 charge 526 -0.3070 charge 527 0.8343 charge 528 0.2681 charge 529 -0.8190 charge 530 0.1375 charge 531 -0.3821 charge 532 -0.2563 charge 533 0.8113 charge 534 0.2681 charge 535 -0.8132 charge 536 0.1304 charge 537 -0.3821 charge 538 -0.2315 charge 539 0.7810 charge 540 0.2681 charge 541 -0.8044 charge 542 0.1207 charge 543 -0.3821 charge 544 -0.1598 charge 545 0.7497 charge 546 0.2681 charge 547 -0.7981 charge 548 0.1396 charge 549 -0.3821 charge 550 -0.1283 charge 551 0.7618 charge 552 0.2681 charge 553 -0.8041 charge 554 0.0938 charge 555 -0.2802 charge 556 -0.1236 charge 557 0.6631 charge 558 -0.7697 charge 559 0.0776 charge 560 -0.3821 charge 561 -0.1756 charge 562 0.7660 charge 563 0.2681 charge 564 -0.8026 charge 565 0.1098 charge 566 -0.3821 charge 567 -0.1911 charge 568 0.7817 charge 569 0.2681 charge 570 -0.8070 charge 571 0.1092 charge 572 -0.3821 charge 573 -0.2064 charge 574 0.7658 charge 575 0.2681 charge 576 -0.8011 charge 577 0.1272 charge 578 -0.3481 charge 579 -0.1503 charge 580 0.8032 charge 581 0.2764 charge 582 -0.8177 charge 583 0.1115 charge 584 -0.3821 charge 585 -0.1618 charge 586 0.7615 charge 587 0.2681 charge 588 -0.8016 charge 589 0.1100 charge 590 -0.3821 charge 591 -0.2661 charge 592 0.7916 charge 593 0.2681 charge 594 -0.8065 charge 595 0.1650 charge 596 -0.5192 charge 597 -0.1810 charge 598 0.7256 charge 599 0.3055 charge 600 -0.7887 charge 601 0.1046 charge 602 -0.3821 charge 603 -0.1927 charge 604 0.8050 charge 605 0.2681 charge 606 -0.8147 charge 607 0.1358 charge 608 -0.5192 charge 609 -0.2000 charge 610 0.7420 charge 611 0.3055 charge 612 -0.7930 charge 613 0.1399 charge 614 -0.3821 charge 615 -0.2108 charge 616 0.7775 charge 617 0.2681 charge 618 -0.8042 charge 619 0.1232 charge 620 -0.3821 charge 621 -0.2441 charge 622 0.8013 charge 623 0.2681 charge 624 -0.8105 charge 625 0.1277 charge 626 -0.3481 charge 627 -0.2964 charge 628 0.8488 charge 629 0.2764 charge 630 -0.8252 charge 631 0.1438 charge 632 -0.3481 charge 633 -0.3117 charge 634 0.8557 charge 635 0.2764 charge 636 -0.8266 charge 637 0.1447 charge 638 -0.3481 charge 639 -0.2964 charge 640 0.8488 charge 641 0.2764 charge 642 -0.8252 charge 643 0.1438 charge 644 -0.3821 !! TINKER charge 645 -0.0572 !! TINKER charge 646 0.8000 !! TINKER charge 647 0.2681 !! TINKER charge 648 -0.8200 !! TINKER charge 1001 -0.4989 charge 1002 0.0558 charge 1003 0.0679 charge 1004 0.0679 charge 1005 0.1065 charge 1006 0.1174 charge 1007 -0.3548 charge 1008 0.0394 charge 1009 0.2007 charge 1010 0.2022 charge 1011 0.0615 charge 1012 0.0670 charge 1013 0.0972 charge 1014 -0.6139 charge 1015 0.4186 charge 1016 -0.5246 charge 1017 -0.0251 charge 1018 0.3053 charge 1019 0.0515 charge 1020 -0.6073 charge 1021 0.2006 charge 1022 -0.6997 charge 1023 0.5875 charge 1024 -0.7615 charge 1025 0.7009 charge 1026 0.0473 charge 1027 -0.9019 charge 1028 0.4115 charge 1029 0.4115 charge 1030 0.1553 charge 1031 -0.4989 charge 1032 0.0558 charge 1033 0.0679 charge 1034 0.0679 charge 1035 0.1065 charge 1036 0.1174 charge 1037 -0.3548 charge 1038 0.0191 charge 1039 0.2006 charge 1040 0.2022 charge 1041 0.0615 charge 1042 0.0670 charge 1043 0.0972 charge 1044 -0.6139 charge 1045 0.4186 charge 1046 -0.5246 charge 1047 0.0492 charge 1048 0.1222 charge 1049 0.1744 charge 1050 -0.5709 charge 1051 0.1374 charge 1052 -0.6323 charge 1053 0.7657 charge 1054 -0.4787 charge 1055 0.4770 charge 1056 0.3424 charge 1057 -0.9672 charge 1058 0.4364 charge 1059 0.4364 charge 1060 -0.5597 charge 1061 0.1640 charge 1062 -0.4989 charge 1063 0.0558 charge 1064 0.0679 charge 1065 0.0679 charge 1066 0.1065 charge 1067 0.1174 charge 1068 -0.3548 charge 1069 0.0066 charge 1070 0.2029 charge 1071 0.2022 charge 1072 0.0615 charge 1073 0.0670 charge 1074 0.0972 charge 1075 -0.6139 charge 1076 0.4186 charge 1077 -0.5246 charge 1078 -0.0484 charge 1079 0.7538 charge 1080 -0.7584 charge 1081 0.8185 charge 1082 -0.5215 charge 1083 0.0053 charge 1084 -0.6252 charge 1085 -0.9530 charge 1086 0.4234 charge 1087 0.4234 charge 1088 0.1928 charge 1089 0.1958 charge 1090 -0.4989 charge 1091 0.0558 charge 1092 0.0679 charge 1093 0.0679 charge 1094 0.1065 charge 1095 0.1174 charge 1096 -0.3548 charge 1097 0.0674 charge 1098 0.1824 charge 1099 0.2022 charge 1100 0.0615 charge 1101 0.0670 charge 1102 0.0972 charge 1103 -0.6139 charge 1104 0.4186 charge 1105 -0.5246 charge 1106 0.0418 charge 1107 0.4687 charge 1108 -0.3549 charge 1109 0.5952 charge 1110 -0.3635 charge 1111 -0.1126 charge 1112 -0.5477 charge 1113 0.3154 charge 1114 -0.5761 charge 1115 0.1811 charge 1116 0.2188 charge 1117 -0.4954 charge 1118 -0.0069 charge 1119 0.0754 charge 1120 0.0754 charge 1121 0.1629 charge 1122 0.1176 charge 1123 -0.3691 charge 1124 0.0431 charge 1125 0.1838 charge 1126 0.0713 charge 1127 0.0985 charge 1128 -0.0854 charge 1129 0.0718 charge 1130 0.0718 charge 1131 -0.5232 charge 1132 -0.0268 charge 1133 0.3800 charge 1134 0.0725 charge 1135 -0.6175 charge 1136 0.1607 charge 1137 -0.7417 charge 1138 0.5716 charge 1139 -0.7624 charge 1140 0.6897 charge 1141 0.0598 charge 1142 -0.9123 charge 1143 0.4167 charge 1144 0.4167 charge 1145 0.1877 charge 1146 -0.4954 charge 1147 -0.0069 charge 1148 0.0754 charge 1149 0.0754 charge 1150 0.1629 charge 1151 0.1176 charge 1152 -0.3691 charge 1153 0.0358 charge 1154 0.1746 charge 1155 0.0713 charge 1156 0.0985 charge 1157 -0.0854 charge 1158 0.0718 charge 1159 0.0718 charge 1160 -0.5232 charge 1161 0.0577 charge 1162 0.1814 charge 1163 0.1991 charge 1164 -0.5725 charge 1165 0.0736 charge 1166 -0.6636 charge 1167 0.7432 charge 1168 -0.5053 charge 1169 0.4918 charge 1170 0.3520 charge 1171 -0.9230 charge 1172 0.4235 charge 1173 0.4235 charge 1174 -0.5699 charge 1175 0.1997 charge 1176 -0.4954 charge 1177 -0.0069 charge 1178 0.0754 charge 1179 0.0754 charge 1180 0.1629 charge 1181 0.1176 charge 1182 -0.3691 charge 1183 -0.0116 charge 1184 0.1963 charge 1185 0.0713 charge 1186 0.0985 charge 1187 -0.0854 charge 1188 0.0718 charge 1189 0.0718 charge 1190 -0.5232 charge 1191 -0.0339 charge 1192 0.7959 charge 1193 -0.7748 charge 1194 0.8439 charge 1195 -0.5222 charge 1196 -0.0183 charge 1197 -0.6548 charge 1198 -0.9773 charge 1199 0.4314 charge 1200 0.4314 charge 1201 0.1863 charge 1202 0.2293 charge 1203 -0.4954 charge 1204 -0.0069 charge 1205 0.0754 charge 1206 0.0754 charge 1207 0.1629 charge 1208 0.1176 charge 1209 -0.3691 charge 1210 0.0680 charge 1211 0.1804 charge 1212 0.0713 charge 1213 0.0985 charge 1214 -0.0854 charge 1215 0.0718 charge 1216 0.0718 charge 1217 -0.5232 charge 1218 -0.0239 charge 1219 0.5677 charge 1220 -0.4340 charge 1221 0.5194 charge 1222 0.0025 charge 1223 -0.2209 charge 1224 -0.5881 charge 1225 0.3420 charge 1226 -0.5563 charge 1227 -0.2269 charge 1228 0.0770 charge 1229 0.2607 charge 1230 1.1662 charge 1231 -0.7760 charge 1232 -0.6223 charge 1233 0.4295 charge 1234 -0.6328 !! TINKER charge 1235 0.9000 !! TINKER charge 1236 -0.8200 !! TINKER charge 1237 -0.6541 charge 1238 0.4376 charge 1239 -0.6565 !! TINKER charge 1240 0.9000 !! TINKER charge 1241 -0.8200 !! TINKER charge 1242 1.1659 charge 1243 -0.7761 charge 1244 -0.6318 charge 1245 0.4422 charge 1246 -0.6296 !! TINKER charge 1247 0.9000 !! TINKER charge 1248 -0.8200 !! TINKER charge 1249 -0.6549 charge 1250 0.4396 charge 1251 -0.6553 !! TINKER charge 1252 0.9000 !! TINKER charge 1253 -0.8200 !! TINKER charge 2001 -0.834 charge 2002 0.417 charge 2003 1.000 charge 2004 1.000 charge 2005 1.000 charge 2006 1.000 charge 2007 1.000 charge 2008 2.000 charge 2009 2.000 charge 2010 2.000 charge 2011 -1.000 ######################################## ## ## ## 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" 15 biotype 16 CA "Valine" 16 biotype 17 C "Valine" 17 biotype 18 HN "Valine" 18 biotype 19 O "Valine" 19 biotype 20 HA "Valine" 20 biotype 21 CB "Valine" 21 biotype 22 HB "Valine" 22 biotype 23 CG1 "Valine" 23 biotype 24 HG1 "Valine" 24 biotype 25 CG2 "Valine" 25 biotype 26 HG2 "Valine" 26 biotype 27 N "Leucine" 27 biotype 28 CA "Leucine" 28 biotype 29 C "Leucine" 29 biotype 30 HN "Leucine" 30 biotype 31 O "Leucine" 31 biotype 32 HA "Leucine" 32 biotype 33 CB "Leucine" 33 biotype 34 HB "Leucine" 34 biotype 35 CG "Leucine" 35 biotype 36 HG "Leucine" 36 biotype 37 CD1 "Leucine" 37 biotype 38 HD1 "Leucine" 38 biotype 39 CD2 "Leucine" 39 biotype 40 HD2 "Leucine" 40 biotype 41 N "Isoleucine" 41 biotype 42 CA "Isoleucine" 42 biotype 43 C "Isoleucine" 43 biotype 44 HN "Isoleucine" 44 biotype 45 O "Isoleucine" 45 biotype 46 HA "Isoleucine" 46 biotype 47 CB "Isoleucine" 47 biotype 48 HB "Isoleucine" 48 biotype 49 CG1 "Isoleucine" 49 biotype 50 HG1 "Isoleucine" 50 biotype 51 CG2 "Isoleucine" 51 biotype 52 HG2 "Isoleucine" 52 biotype 53 CD "Isoleucine" 53 biotype 54 HD "Isoleucine" 54 biotype 55 N "Serine" 55 biotype 56 CA "Serine" 56 biotype 57 C "Serine" 57 biotype 58 HN "Serine" 58 biotype 59 O "Serine" 59 biotype 60 HA "Serine" 60 biotype 61 CB "Serine" 61 biotype 62 HB "Serine" 62 biotype 63 OG "Serine" 63 biotype 64 HG "Serine" 64 biotype 65 N "Threonine" 65 biotype 66 CA "Threonine" 66 biotype 67 C "Threonine" 67 biotype 68 HN "Threonine" 68 biotype 69 O "Threonine" 69 biotype 70 HA "Threonine" 70 biotype 71 CB "Threonine" 71 biotype 72 HB "Threonine" 72 biotype 73 OG1 "Threonine" 73 biotype 74 HG1 "Threonine" 74 biotype 75 CG2 "Threonine" 75 biotype 76 HG2 "Threonine" 76 biotype 77 N "Cysteine (-SH)" 77 biotype 78 CA "Cysteine (-SH)" 78 biotype 79 C "Cysteine (-SH)" 79 biotype 80 HN "Cysteine (-SH)" 80 biotype 81 O "Cysteine (-SH)" 81 biotype 82 HA "Cysteine (-SH)" 82 biotype 83 CB "Cysteine (-SH)" 83 biotype 84 HB "Cysteine (-SH)" 84 biotype 85 SG "Cysteine (-SH)" 85 biotype 86 HG "Cysteine (-SH)" 86 biotype 87 N "Cystine (-SS-)" 87 biotype 88 CA "Cystine (-SS-)" 88 biotype 89 C "Cystine (-SS-)" 89 biotype 90 HN "Cystine (-SS-)" 90 biotype 91 O "Cystine (-SS-)" 91 biotype 92 HA "Cystine (-SS-)" 92 biotype 93 CB "Cystine (-SS-)" 93 biotype 94 HB "Cystine (-SS-)" 94 biotype 95 SG "Cystine (-SS-)" 95 biotype 96 N "Proline" 96 biotype 97 CA "Proline" 97 biotype 98 C "Proline" 98 biotype 99 O "Proline" 99 biotype 100 HA "Proline" 100 biotype 101 CB "Proline" 101 biotype 102 HB "Proline" 102 biotype 103 CG "Proline" 103 biotype 104 HG "Proline" 104 biotype 105 CD "Proline" 105 biotype 106 HD "Proline" 106 biotype 107 N "Phenylalanine" 107 biotype 108 CA "Phenylalanine" 108 biotype 109 C "Phenylalanine" 109 biotype 110 HN "Phenylalanine" 110 biotype 111 O "Phenylalanine" 111 biotype 112 HA "Phenylalanine" 112 biotype 113 CB "Phenylalanine" 113 biotype 114 HB "Phenylalanine" 114 biotype 115 CG "Phenylalanine" 115 biotype 116 CD "Phenylalanine" 116 biotype 117 HD "Phenylalanine" 117 biotype 118 CE "Phenylalanine" 118 biotype 119 HE "Phenylalanine" 119 biotype 120 CZ "Phenylalanine" 120 biotype 121 HZ "Phenylalanine" 121 biotype 122 N "Tyrosine" 122 biotype 123 CA "Tyrosine" 123 biotype 124 C "Tyrosine" 124 biotype 125 HN "Tyrosine" 125 biotype 126 O "Tyrosine" 126 biotype 127 HA "Tyrosine" 127 biotype 128 CB "Tyrosine" 128 biotype 129 HB "Tyrosine" 129 biotype 130 CG "Tyrosine" 130 biotype 131 CD "Tyrosine" 131 biotype 132 HD "Tyrosine" 132 biotype 133 CE "Tyrosine" 133 biotype 134 HE "Tyrosine" 134 biotype 135 CZ "Tyrosine" 135 biotype 136 OH "Tyrosine" 136 biotype 137 HH "Tyrosine" 137 biotype 138 N "Tryptophan" 138 biotype 139 CA "Tryptophan" 139 biotype 140 C "Tryptophan" 140 biotype 141 HN "Tryptophan" 141 biotype 142 O "Tryptophan" 142 biotype 143 HA "Tryptophan" 143 biotype 144 CB "Tryptophan" 144 biotype 145 HB "Tryptophan" 145 biotype 146 CG "Tryptophan" 146 biotype 147 CD1 "Tryptophan" 147 biotype 148 HD1 "Tryptophan" 148 biotype 149 CD2 "Tryptophan" 149 biotype 150 NE1 "Tryptophan" 150 biotype 151 HE1 "Tryptophan" 151 biotype 152 CE2 "Tryptophan" 152 biotype 153 CE3 "Tryptophan" 153 biotype 154 HE3 "Tryptophan" 154 biotype 155 CZ2 "Tryptophan" 155 biotype 156 HZ2 "Tryptophan" 156 biotype 157 CZ3 "Tryptophan" 157 biotype 158 HZ3 "Tryptophan" 158 biotype 159 CH2 "Tryptophan" 159 biotype 160 HH2 "Tryptophan" 160 biotype 161 N "Histidine (+)" 161 biotype 162 CA "Histidine (+)" 162 biotype 163 C "Histidine (+)" 163 biotype 164 HN "Histidine (+)" 164 biotype 165 O "Histidine (+)" 165 biotype 166 HA "Histidine (+)" 166 biotype 167 CB "Histidine (+)" 167 biotype 168 HB "Histidine (+)" 168 biotype 169 CG "Histidine (+)" 169 biotype 170 ND1 "Histidine (+)" 170 biotype 171 HD1 "Histidine (+)" 171 biotype 172 CD2 "Histidine (+)" 172 biotype 173 HD2 "Histidine (+)" 173 biotype 174 CE1 "Histidine (+)" 174 biotype 175 HE1 "Histidine (+)" 175 biotype 176 NE2 "Histidine (+)" 176 biotype 177 HE2 "Histidine (+)" 177 biotype 178 N "Histidine (HD)" 178 biotype 179 CA "Histidine (HD)" 179 biotype 180 C "Histidine (HD)" 180 biotype 181 HN "Histidine (HD)" 181 biotype 182 O "Histidine (HD)" 182 biotype 183 HA "Histidine (HD)" 183 biotype 184 CB "Histidine (HD)" 184 biotype 185 HB "Histidine (HD)" 185 biotype 186 CG "Histidine (HD)" 186 biotype 187 ND1 "Histidine (HD)" 187 biotype 188 HD1 "Histidine (HD)" 188 biotype 189 CD2 "Histidine (HD)" 189 biotype 190 HD2 "Histidine (HD)" 190 biotype 191 CE1 "Histidine (HD)" 191 biotype 192 HE1 "Histidine (HD)" 192 biotype 193 NE2 "Histidine (HD)" 193 biotype 194 N "Histidine (HE)" 194 biotype 195 CA "Histidine (HE)" 195 biotype 196 C "Histidine (HE)" 196 biotype 197 HN "Histidine (HE)" 197 biotype 198 O "Histidine (HE)" 198 biotype 199 HA "Histidine (HE)" 199 biotype 200 CB "Histidine (HE)" 200 biotype 201 HB "Histidine (HE)" 201 biotype 202 CG "Histidine (HE)" 202 biotype 203 ND1 "Histidine (HE)" 203 biotype 204 CD2 "Histidine (HE)" 204 biotype 205 HD2 "Histidine (HE)" 205 biotype 206 CE1 "Histidine (HE)" 206 biotype 207 HE1 "Histidine (HE)" 207 biotype 208 NE2 "Histidine (HE)" 208 biotype 209 HE2 "Histidine (HE)" 209 biotype 210 N "Aspartic Acid" 210 biotype 211 CA "Aspartic Acid" 211 biotype 212 C "Aspartic Acid" 212 biotype 213 HN "Aspartic Acid" 213 biotype 214 O "Aspartic Acid" 214 biotype 215 HA "Aspartic Acid" 215 biotype 216 CB "Aspartic Acid" 216 biotype 217 HB "Aspartic Acid" 217 biotype 218 CG "Aspartic Acid" 218 biotype 219 OD "Aspartic Acid" 219 biotype 220 N "Asparagine" 220 biotype 221 CA "Asparagine" 221 biotype 222 C "Asparagine" 222 biotype 223 HN "Asparagine" 223 biotype 224 O "Asparagine" 224 biotype 225 HA "Asparagine" 225 biotype 226 CB "Asparagine" 226 biotype 227 HB "Asparagine" 227 biotype 228 CG "Asparagine" 228 biotype 229 OD1 "Asparagine" 229 biotype 230 ND2 "Asparagine" 230 biotype 231 HD2 "Asparagine" 231 biotype 232 N "Glutamic Acid" 232 biotype 233 CA "Glutamic Acid" 233 biotype 234 C "Glutamic Acid" 234 biotype 235 HN "Glutamic Acid" 235 biotype 236 O "Glutamic Acid" 236 biotype 237 HA "Glutamic Acid" 237 biotype 238 CB "Glutamic Acid" 238 biotype 239 HB "Glutamic Acid" 239 biotype 240 CG "Glutamic Acid" 240 biotype 241 HG "Glutamic Acid" 241 biotype 242 CD "Glutamic Acid" 242 biotype 243 OE "Glutamic Acid" 243 biotype 244 N "Glutamine" 244 biotype 245 CA "Glutamine" 245 biotype 246 C "Glutamine" 246 biotype 247 HN "Glutamine" 247 biotype 248 O "Glutamine" 248 biotype 249 HA "Glutamine" 249 biotype 250 CB "Glutamine" 250 biotype 251 HB "Glutamine" 251 biotype 252 CG "Glutamine" 252 biotype 253 HG "Glutamine" 253 biotype 254 CD "Glutamine" 254 biotype 255 OE1 "Glutamine" 255 biotype 256 NE2 "Glutamine" 256 biotype 257 HE2 "Glutamine" 257 biotype 258 N "Methionine" 258 biotype 259 CA "Methionine" 259 biotype 260 C "Methionine" 260 biotype 261 HN "Methionine" 261 biotype 262 O "Methionine" 262 biotype 263 HA "Methionine" 263 biotype 264 CB "Methionine" 264 biotype 265 HB "Methionine" 265 biotype 266 CG "Methionine" 266 biotype 267 HG "Methionine" 267 biotype 268 SD "Methionine" 268 biotype 269 CE "Methionine" 269 biotype 270 HE "Methionine" 270 biotype 271 N "Lysine" 271 biotype 272 CA "Lysine" 272 biotype 273 C "Lysine" 273 biotype 274 HN "Lysine" 274 biotype 275 O "Lysine" 275 biotype 276 HA "Lysine" 276 biotype 277 CB "Lysine" 277 biotype 278 HB "Lysine" 278 biotype 279 CG "Lysine" 279 biotype 280 HG "Lysine" 280 biotype 281 CD "Lysine" 281 biotype 282 HD "Lysine" 282 biotype 283 CE "Lysine" 283 biotype 284 HE "Lysine" 284 biotype 285 NZ "Lysine" 285 biotype 286 HZ "Lysine" 286 biotype 287 N "Arginine" 287 biotype 288 CA "Arginine" 288 biotype 289 C "Arginine" 289 biotype 290 HN "Arginine" 290 biotype 291 O "Arginine" 291 biotype 292 HA "Arginine" 292 biotype 293 CB "Arginine" 293 biotype 294 HB "Arginine" 294 biotype 295 CG "Arginine" 295 biotype 296 HG "Arginine" 296 biotype 297 CD "Arginine" 297 biotype 298 HD "Arginine" 298 biotype 299 NE "Arginine" 299 biotype 300 HE "Arginine" 300 biotype 301 CZ "Arginine" 301 biotype 302 NH "Arginine" 302 biotype 303 HH "Arginine" 303 biotype 304 N "Ornithine" 304 biotype 305 CA "Ornithine" 305 biotype 306 C "Ornithine" 306 biotype 307 HN "Ornithine" 307 biotype 308 O "Ornithine" 308 biotype 309 HA "Ornithine" 309 biotype 310 CB "Ornithine" 310 biotype 311 HB "Ornithine" 311 biotype 312 CG "Ornithine" 312 biotype 313 HG "Ornithine" 313 biotype 314 CD "Ornithine" 314 biotype 315 HD "Ornithine" 315 biotype 316 NE "Ornithine" 316 biotype 317 HE "Ornithine" 317 biotype 318 N "MethylAlanine (AIB)" 318 biotype 319 CA "MethylAlanine (AIB)" 319 biotype 320 C "MethylAlanine (AIB)" 320 biotype 321 HN "MethylAlanine (AIB)" 321 biotype 322 O "MethylAlanine (AIB)" 322 biotype 323 CB "MethylAlanine (AIB)" 323 biotype 324 HB "MethylAlanine (AIB)" 324 biotype 325 N "Pyroglutamic Acid" 325 biotype 326 CA "Pyroglutamic Acid" 326 biotype 327 C "Pyroglutamic Acid" 327 biotype 328 HN "Pyroglutamic Acid" 328 biotype 329 O "Pyroglutamic Acid" 329 biotype 330 HA "Pyroglutamic Acid" 330 biotype 331 CB "Pyroglutamic Acid" 331 biotype 332 HB "Pyroglutamic Acid" 332 biotype 333 CG "Pyroglutamic Acid" 333 biotype 334 HG "Pyroglutamic Acid" 334 biotype 335 CD "Pyroglutamic Acid" 335 biotype 336 OE "Pyroglutamic Acid" 336 biotype 340 CH3 "Acetyl N-Terminus" 340 biotype 341 H "Acetyl N-Terminus" 341 biotype 342 C "Acetyl N-Terminus" 342 biotype 343 O "Acetyl N-Terminus" 343 biotype 344 N "Amide C-Terminus" 344 biotype 345 HN "Amide C-Terminus" 345 biotype 346 N "N-MeAmide C-Terminus" 346 biotype 347 HN "N-MeAmide C-Terminus" 347 biotype 348 CH3 "N-MeAmide C-Terminus" 348 biotype 349 H "N-MeAmide C-Terminus" 349 biotype 350 N "N-Terminal GLY" 350 biotype 351 CA "N-Terminal GLY" 351 biotype 352 C "N-Terminal GLY" 352 biotype 353 HN "N-Terminal GLY" 353 biotype 354 O "N-Terminal GLY" 354 biotype 355 HA "N-Terminal GLY" 355 biotype 356 N "N-Terminal ALA" 356 biotype 357 CA "N-Terminal ALA" 357 biotype 358 C "N-Terminal ALA" 358 biotype 359 HN "N-Terminal ALA" 359 biotype 360 O "N-Terminal ALA" 360 biotype 361 HA "N-Terminal ALA" 361 biotype 362 N "N-Terminal VAL" 362 biotype 363 CA "N-Terminal VAL" 363 biotype 364 C "N-Terminal VAL" 364 biotype 365 HN "N-Terminal VAL" 365 biotype 366 O "N-Terminal VAL" 366 biotype 367 HA "N-Terminal VAL" 367 biotype 368 N "N-Terminal LEU" 368 biotype 369 CA "N-Terminal LEU" 369 biotype 370 C "N-Terminal LEU" 370 biotype 371 HN "N-Terminal LEU" 371 biotype 372 O "N-Terminal LEU" 372 biotype 373 HA "N-Terminal LEU" 373 biotype 374 N "N-Terminal ILE" 374 biotype 375 CA "N-Terminal ILE" 375 biotype 376 C "N-Terminal ILE" 376 biotype 377 HN "N-Terminal ILE" 377 biotype 378 O "N-Terminal ILE" 378 biotype 379 HA "N-Terminal ILE" 379 biotype 380 N "N-Terminal SER" 380 biotype 381 CA "N-Terminal SER" 381 biotype 382 C "N-Terminal SER" 382 biotype 383 HN "N-Terminal SER" 383 biotype 384 O "N-Terminal SER" 384 biotype 385 HA "N-Terminal SER" 385 biotype 386 N "N-Terminal THR" 386 biotype 387 CA "N-Terminal THR" 387 biotype 388 C "N-Terminal THR" 388 biotype 389 HN "N-Terminal THR" 389 biotype 390 O "N-Terminal THR" 390 biotype 391 HA "N-Terminal THR" 391 biotype 392 N "N-Terminal CYS (-SH)" 392 biotype 393 CA "N-Terminal CYS (-SH)" 393 biotype 394 C "N-Terminal CYS (-SH)" 394 biotype 395 HN "N-Terminal CYS (-SH)" 395 biotype 396 O "N-Terminal CYS (-SH)" 396 biotype 397 HA "N-Terminal CYS (-SH)" 397 biotype 398 N "N-Terminal CYS (-SS)" 398 biotype 399 CA "N-Terminal CYS (-SS)" 399 biotype 400 C "N-Terminal CYS (-SS)" 400 biotype 401 HN "N-Terminal CYS (-SS)" 401 biotype 402 O "N-Terminal CYS (-SS)" 402 biotype 403 HA "N-Terminal CYS (-SS)" 403 biotype 404 N "N-Terminal PRO" 404 biotype 405 CA "N-Terminal PRO" 405 biotype 406 C "N-Terminal PRO" 406 biotype 407 HN "N-Terminal PRO" 407 biotype 408 O "N-Terminal PRO" 408 biotype 409 HA "N-Terminal PRO" 409 biotype 410 CD "N-Terminal PRO" 410 biotype 411 HD "N-Terminal PRO" 411 biotype 412 N "N-Terminal PHE" 412 biotype 413 CA "N-Terminal PHE" 413 biotype 414 C "N-Terminal PHE" 414 biotype 415 HN "N-Terminal PHE" 415 biotype 416 O "N-Terminal PHE" 416 biotype 417 HA "N-Terminal PHE" 417 biotype 418 N "N-Terminal TYR" 418 biotype 419 CA "N-Terminal TYR" 419 biotype 420 C "N-Terminal TYR" 420 biotype 421 HN "N-Terminal TYR" 421 biotype 422 O "N-Terminal TYR" 422 biotype 423 HA "N-Terminal TYR" 423 biotype 424 N "N-Terminal TRP" 424 biotype 425 CA "N-Terminal TRP" 425 biotype 426 C "N-Terminal TRP" 426 biotype 427 HN "N-Terminal TRP" 427 biotype 428 O "N-Terminal TRP" 428 biotype 429 HA "N-Terminal TRP" 429 biotype 430 N "N-Terminal HIS (+)" 430 biotype 431 CA "N-Terminal HIS (+)" 431 biotype 432 C "N-Terminal HIS (+)" 432 biotype 433 HN "N-Terminal HIS (+)" 433 biotype 434 O "N-Terminal HIS (+)" 434 biotype 435 HA "N-Terminal HIS (+)" 435 biotype 436 N "N-Terminal HIS (HD)" 436 biotype 437 CA "N-Terminal HIS (HD)" 437 biotype 438 C "N-Terminal HIS (HD)" 438 biotype 439 HN "N-Terminal HIS (HD)" 439 biotype 440 O "N-Terminal HIS (HD)" 440 biotype 441 HA "N-Terminal HIS (HD)" 441 biotype 442 N "N-Terminal HIS (HE)" 442 biotype 443 CA "N-Terminal HIS (HE)" 443 biotype 444 C "N-Terminal HIS (HE)" 444 biotype 445 HN "N-Terminal HIS (HE)" 445 biotype 446 O "N-Terminal HIS (HE)" 446 biotype 447 HA "N-Terminal HIS (HE)" 447 biotype 448 N "N-Terminal ASP" 448 biotype 449 CA "N-Terminal ASP" 449 biotype 450 C "N-Terminal ASP" 450 biotype 451 HN "N-Terminal ASP" 451 biotype 452 O "N-Terminal ASP" 452 biotype 453 HA "N-Terminal ASP" 453 biotype 454 N "N-Terminal ASN" 454 biotype 455 CA "N-Terminal ASN" 455 biotype 456 C "N-Terminal ASN" 456 biotype 457 HN "N-Terminal ASN" 457 biotype 458 O "N-Terminal ASN" 458 biotype 459 HA "N-Terminal ASN" 459 biotype 460 N "N-Terminal GLU" 460 biotype 461 CA "N-Terminal GLU" 461 biotype 462 C "N-Terminal GLU" 462 biotype 463 HN "N-Terminal GLU" 463 biotype 464 O "N-Terminal GLU" 464 biotype 465 HA "N-Terminal GLU" 465 biotype 466 N "N-Terminal GLN" 466 biotype 467 CA "N-Terminal GLN" 467 biotype 468 C "N-Terminal GLN" 468 biotype 469 HN "N-Terminal GLN" 469 biotype 470 O "N-Terminal GLN" 470 biotype 471 HA "N-Terminal GLN" 471 biotype 472 N "N-Terminal MET" 472 biotype 473 CA "N-Terminal MET" 473 biotype 474 C "N-Terminal MET" 474 biotype 475 HN "N-Terminal MET" 475 biotype 476 O "N-Terminal MET" 476 biotype 477 HA "N-Terminal MET" 477 biotype 478 N "N-Terminal LYS" 478 biotype 479 CA "N-Terminal LYS" 479 biotype 480 C "N-Terminal LYS" 480 biotype 481 HN "N-Terminal LYS" 481 biotype 482 O "N-Terminal LYS" 482 biotype 483 HA "N-Terminal LYS" 483 biotype 484 N "N-Terminal ARG" 484 biotype 485 CA "N-Terminal ARG" 485 biotype 486 C "N-Terminal ARG" 486 biotype 487 HN "N-Terminal ARG" 487 biotype 488 O "N-Terminal ARG" 488 biotype 489 HA "N-Terminal ARG" 489 biotype 490 N "N-Terminal ORN" 490 biotype 491 CA "N-Terminal ORN" 491 biotype 492 C "N-Terminal ORN" 492 biotype 493 HN "N-Terminal ORN" 493 biotype 494 O "N-Terminal ORN" 494 biotype 495 HA "N-Terminal ORN" 495 biotype 496 N "N-Terminal AIB" 496 biotype 497 CA "N-Terminal AIB" 497 biotype 498 C "N-Terminal AIB" 498 biotype 499 HN "N-Terminal AIB" 499 biotype 500 O "N-Terminal AIB" 500 biotype 501 N "C-Terminal GLY" 501 biotype 502 CA "C-Terminal GLY" 502 biotype 503 C "C-Terminal GLY" 503 biotype 504 HN "C-Terminal GLY" 504 biotype 505 OXT "C-Terminal GLY" 505 biotype 506 HA "C-Terminal GLY" 506 biotype 507 N "C-Terminal ALA" 507 biotype 508 CA "C-Terminal ALA" 508 biotype 509 C "C-Terminal ALA" 509 biotype 510 HN "C-Terminal ALA" 510 biotype 511 OXT "C-Terminal ALA" 511 biotype 512 HA "C-Terminal ALA" 512 biotype 513 N "C-Terminal VAL" 513 biotype 514 CA "C-Terminal VAL" 514 biotype 515 C "C-Terminal VAL" 515 biotype 516 HN "C-Terminal VAL" 516 biotype 517 OXT "C-Terminal VAL" 517 biotype 518 HA "C-Terminal VAL" 518 biotype 519 N "C-Terminal LEU" 519 biotype 520 CA "C-Terminal LEU" 520 biotype 521 C "C-Terminal LEU" 521 biotype 522 HN "C-Terminal LEU" 522 biotype 523 OXT "C-Terminal LEU" 523 biotype 524 HA "C-Terminal LEU" 524 biotype 525 N "C-Terminal ILE" 525 biotype 526 CA "C-Terminal ILE" 526 biotype 527 C "C-Terminal ILE" 527 biotype 528 HN "C-Terminal ILE" 528 biotype 529 OXT "C-Terminal ILE" 529 biotype 530 HA "C-Terminal ILE" 530 biotype 531 N "C-Terminal SER" 531 biotype 532 CA "C-Terminal SER" 532 biotype 533 C "C-Terminal SER" 533 biotype 534 HN "C-Terminal SER" 534 biotype 535 OXT "C-Terminal SER" 535 biotype 536 HA "C-Terminal SER" 536 biotype 537 N "C-Terminal THR" 537 biotype 538 CA "C-Terminal THR" 538 biotype 539 C "C-Terminal THR" 539 biotype 540 HN "C-Terminal THR" 540 biotype 541 OXT "C-Terminal THR" 541 biotype 542 HA "C-Terminal THR" 542 biotype 543 N "C-Terminal CYS (-SH)" 543 biotype 544 CA "C-Terminal CYS (-SH)" 544 biotype 545 C "C-Terminal CYS (-SH)" 545 biotype 546 HN "C-Terminal CYS (-SH)" 546 biotype 547 OXT "C-Terminal CYS (-SH)" 547 biotype 548 HA "C-Terminal CYS (-SH)" 548 biotype 549 N "C-Terminal CYS (-SS)" 549 biotype 550 CA "C-Terminal CYS (-SS)" 550 biotype 551 C "C-Terminal CYS (-SS)" 551 biotype 552 HN "C-Terminal CYS (-SS)" 552 biotype 553 OXT "C-Terminal CYS (-SS)" 553 biotype 554 HA "C-Terminal CYS (-SS)" 554 biotype 555 N "C-Terminal PRO" 555 biotype 556 CA "C-Terminal PRO" 556 biotype 557 C "C-Terminal PRO" 557 biotype 558 OXT "C-Terminal PRO" 558 biotype 559 HA "C-Terminal PRO" 559 biotype 560 N "C-Terminal PHE" 560 biotype 561 CA "C-Terminal PHE" 561 biotype 562 C "C-Terminal PHE" 562 biotype 563 HN "C-Terminal PHE" 563 biotype 564 OXT "C-Terminal PHE" 564 biotype 565 HA "C-Terminal PHE" 565 biotype 566 N "C-Terminal TYR" 566 biotype 567 CA "C-Terminal TYR" 567 biotype 568 C "C-Terminal TYR" 568 biotype 569 HN "C-Terminal TYR" 569 biotype 570 OXT "C-Terminal TYR" 570 biotype 571 HA "C-Terminal TYR" 571 biotype 572 N "C-Terminal TRP" 572 biotype 573 CA "C-Terminal TRP" 573 biotype 574 C "C-Terminal TRP" 574 biotype 575 HN "C-Terminal TRP" 575 biotype 576 OXT "C-Terminal TRP" 576 biotype 577 HA "C-Terminal TRP" 577 biotype 578 N "C-Terminal HIS (+)" 578 biotype 579 CA "C-Terminal HIS (+)" 579 biotype 580 C "C-Terminal HIS (+)" 580 biotype 581 HN "C-Terminal HIS (+)" 581 biotype 582 OXT "C-Terminal HIS (+)" 582 biotype 583 HA "C-Terminal HIS (+)" 583 biotype 584 N "C-Terminal HIS (HD)" 584 biotype 585 CA "C-Terminal HIS (HD)" 585 biotype 586 C "C-Terminal HIS (HD)" 586 biotype 587 HN "C-Terminal HIS (HD)" 587 biotype 588 OXT "C-Terminal HIS (HD)" 588 biotype 589 HA "C-Terminal HIS (HD)" 589 biotype 590 N "C-Terminal HIS (HE)" 590 biotype 591 CA "C-Terminal HIS (HE)" 591 biotype 592 C "C-Terminal HIS (HE)" 592 biotype 593 HN "C-Terminal HIS (HE)" 593 biotype 594 OXT "C-Terminal HIS (HE)" 594 biotype 595 HA "C-Terminal HIS (HE)" 595 biotype 596 N "C-Terminal ASP" 596 biotype 597 CA "C-Terminal ASP" 597 biotype 598 C "C-Terminal ASP" 598 biotype 599 HN "C-Terminal ASP" 599 biotype 600 OXT "C-Terminal ASP" 600 biotype 601 HA "C-Terminal ASP" 601 biotype 602 N "C-Terminal ASN" 602 biotype 603 CA "C-Terminal ASN" 603 biotype 604 C "C-Terminal ASN" 604 biotype 605 HN "C-Terminal ASN" 605 biotype 606 OXT "C-Terminal ASN" 606 biotype 607 HA "C-Terminal ASN" 607 biotype 608 N "C-Terminal GLU" 608 biotype 609 CA "C-Terminal GLU" 609 biotype 610 C "C-Terminal GLU" 610 biotype 611 HN "C-Terminal GLU" 611 biotype 612 OXT "C-Terminal GLU" 612 biotype 613 HA "C-Terminal GLU" 613 biotype 614 N "C-Terminal GLN" 614 biotype 615 CA "C-Terminal GLN" 615 biotype 616 C "C-Terminal GLN" 616 biotype 617 HN "C-Terminal GLN" 617 biotype 618 OXT "C-Terminal GLN" 618 biotype 619 HA "C-Terminal GLN" 619 biotype 620 N "C-Terminal MET" 620 biotype 621 CA "C-Terminal MET" 621 biotype 622 C "C-Terminal MET" 622 biotype 623 HN "C-Terminal MET" 623 biotype 624 OXT "C-Terminal MET" 624 biotype 625 HA "C-Terminal MET" 625 biotype 626 N "C-Terminal LYS" 626 biotype 627 CA "C-Terminal LYS" 627 biotype 628 C "C-Terminal LYS" 628 biotype 629 HN "C-Terminal LYS" 629 biotype 630 OXT "C-Terminal LYS" 630 biotype 631 HA "C-Terminal LYS" 631 biotype 632 N "C-Terminal ARG" 632 biotype 633 CA "C-Terminal ARG" 633 biotype 634 C "C-Terminal ARG" 634 biotype 635 HN "C-Terminal ARG" 635 biotype 636 OXT "C-Terminal ARG" 636 biotype 637 HA "C-Terminal ARG" 637 biotype 638 N "C-Terminal ORN" 638 biotype 639 CA "C-Terminal ORN" 639 biotype 640 C "C-Terminal ORN" 640 biotype 641 HN "C-Terminal ORN" 641 biotype 642 OXT "C-Terminal ORN" 642 biotype 643 HA "C-Terminal ORN" 643 biotype 644 N "C-Terminal AIB" 644 biotype 645 CA "C-Terminal AIB" 645 biotype 646 C "C-Terminal AIB" 646 biotype 647 HN "C-Terminal AIB" 647 biotype 648 OXT "C-Terminal AIB" 648 biotype 1001 O5* "Adenosine" 1001 biotype 1002 C5* "Adenosine" 1002 biotype 1003 H5*1 "Adenosine" 1003 biotype 1004 H5*2 "Adenosine" 1004 biotype 1005 C4* "Adenosine" 1005 biotype 1006 H4* "Adenosine" 1006 biotype 1007 O4* "Adenosine" 1007 biotype 1008 C1* "Adenosine" 1008 biotype 1009 H1* "Adenosine" 1009 biotype 1010 C3* "Adenosine" 1010 biotype 1011 H3* "Adenosine" 1011 biotype 1012 C2* "Adenosine" 1012 biotype 1013 H2* "Adenosine" 1013 biotype 1014 O2* "Adenosine" 1014 biotype 1015 HO* "Adenosine" 1015 biotype 1016 O3* "Adenosine" 1016 biotype 1017 N9 "Adenosine" 1017 biotype 1018 C4 "Adenosine" 1018 biotype 1019 C5 "Adenosine" 1019 biotype 1020 N7 "Adenosine" 1020 biotype 1021 C8 "Adenosine" 1021 biotype 1022 N3 "Adenosine" 1022 biotype 1023 C2 "Adenosine" 1023 biotype 1024 N1 "Adenosine" 1024 biotype 1025 C6 "Adenosine" 1025 biotype 1026 H2 "Adenosine" 1026 biotype 1027 N6 "Adenosine" 1027 biotype 1028 H61 "Adenosine" 1028 biotype 1029 H62 "Adenosine" 1029 biotype 1030 H8 "Adenosine" 1030 biotype 1031 O5* "Guanosine" 1031 biotype 1032 C5* "Guanosine" 1032 biotype 1033 H5*1 "Guanosine" 1033 biotype 1034 H5*2 "Guanosine" 1034 biotype 1035 C4* "Guanosine" 1035 biotype 1036 H4* "Guanosine" 1036 biotype 1037 O4* "Guanosine" 1037 biotype 1038 C1* "Guanosine" 1038 biotype 1039 H1* "Guanosine" 1039 biotype 1040 C3* "Guanosine" 1040 biotype 1041 H3* "Guanosine" 1041 biotype 1042 C2* "Guanosine" 1042 biotype 1043 H2* "Guanosine" 1043 biotype 1044 O2* "Guanosine" 1044 biotype 1045 HO* "Guanosine" 1045 biotype 1046 O3* "Guanosine" 1046 biotype 1047 N9 "Guanosine" 1047 biotype 1048 C4 "Guanosine" 1048 biotype 1049 C5 "Guanosine" 1049 biotype 1050 N7 "Guanosine" 1050 biotype 1051 C8 "Guanosine" 1051 biotype 1052 N3 "Guanosine" 1052 biotype 1053 C2 "Guanosine" 1053 biotype 1054 N1 "Guanosine" 1054 biotype 1055 C6 "Guanosine" 1055 biotype 1056 H1 "Guanosine" 1056 biotype 1057 N2 "Guanosine" 1057 biotype 1058 H21 "Guanosine" 1058 biotype 1059 H22 "Guanosine" 1059 biotype 1060 O6 "Guanosine" 1060 biotype 1061 H8 "Guanosine" 1061 biotype 1062 O5* "Cytidine" 1062 biotype 1063 C5* "Cytidine" 1063 biotype 1064 H5*1 "Cytidine" 1064 biotype 1065 H5*2 "Cytidine" 1065 biotype 1066 C4* "Cytidine" 1066 biotype 1067 H4* "Cytidine" 1067 biotype 1068 O4* "Cytidine" 1068 biotype 1069 C1* "Cytidine" 1069 biotype 1070 H1* "Cytidine" 1070 biotype 1071 C3* "Cytidine" 1071 biotype 1072 H3* "Cytidine" 1072 biotype 1073 C2* "Cytidine" 1073 biotype 1074 H2* "Cytidine" 1074 biotype 1075 O2* "Cytidine" 1075 biotype 1076 HO* "Cytidine" 1076 biotype 1077 O3* "Cytidine" 1077 biotype 1078 N1 "Cytidine" 1078 biotype 1079 C2 "Cytidine" 1079 biotype 1080 N3 "Cytidine" 1080 biotype 1081 C4 "Cytidine" 1081 biotype 1082 C5 "Cytidine" 1082 biotype 1083 C6 "Cytidine" 1083 biotype 1084 O2 "Cytidine" 1084 biotype 1085 N4 "Cytidine" 1085 biotype 1086 H41 "Cytidine" 1086 biotype 1087 H42 "Cytidine" 1087 biotype 1088 H5 "Cytidine" 1088 biotype 1089 H6 "Cytidine" 1089 biotype 1090 O5* "Uridine" 1090 biotype 1091 C5* "Uridine" 1091 biotype 1092 H5*1 "Uridine" 1092 biotype 1093 H5*2 "Uridine" 1093 biotype 1094 C4* "Uridine" 1094 biotype 1095 H4* "Uridine" 1095 biotype 1096 O4* "Uridine" 1096 biotype 1097 C1* "Uridine" 1097 biotype 1098 H1* "Uridine" 1098 biotype 1099 C3* "Uridine" 1099 biotype 1100 H3* "Uridine" 1100 biotype 1101 C2* "Uridine" 1101 biotype 1102 H2* "Uridine" 1102 biotype 1103 O2* "Uridine" 1103 biotype 1104 HO* "Uridine" 1104 biotype 1105 O3* "Uridine" 1105 biotype 1106 N1 "Uridine" 1106 biotype 1107 C2 "Uridine" 1107 biotype 1108 N3 "Uridine" 1108 biotype 1109 C4 "Uridine" 1109 biotype 1110 C5 "Uridine" 1110 biotype 1111 C6 "Uridine" 1111 biotype 1112 O2 "Uridine" 1112 biotype 1113 H3 "Uridine" 1113 biotype 1114 O4 "Uridine" 1114 biotype 1115 H5 "Uridine" 1115 biotype 1116 H6 "Uridine" 1116 biotype 1117 O5* "Deoxyadenosine" 1117 biotype 1118 C5* "Deoxyadenosine" 1118 biotype 1119 H5*1 "Deoxyadenosine" 1119 biotype 1120 H5*2 "Deoxyadenosine" 1120 biotype 1121 C4* "Deoxyadenosine" 1121 biotype 1122 H4* "Deoxyadenosine" 1122 biotype 1123 O4* "Deoxyadenosine" 1123 biotype 1124 C1* "Deoxyadenosine" 1124 biotype 1125 H1* "Deoxyadenosine" 1125 biotype 1126 C3* "Deoxyadenosine" 1126 biotype 1127 H3* "Deoxyadenosine" 1127 biotype 1128 C2* "Deoxyadenosine" 1128 biotype 1129 H2*1 "Deoxyadenosine" 1129 biotype 1130 H2*2 "Deoxyadenosine" 1130 biotype 1131 O3* "Deoxyadenosine" 1131 biotype 1132 N9 "Deoxyadenosine" 1132 biotype 1133 C4 "Deoxyadenosine" 1133 biotype 1134 C5 "Deoxyadenosine" 1134 biotype 1135 N7 "Deoxyadenosine" 1135 biotype 1136 C8 "Deoxyadenosine" 1136 biotype 1137 N3 "Deoxyadenosine" 1137 biotype 1138 C2 "Deoxyadenosine" 1138 biotype 1139 N1 "Deoxyadenosine" 1139 biotype 1140 C6 "Deoxyadenosine" 1140 biotype 1141 H2 "Deoxyadenosine" 1141 biotype 1142 N6 "Deoxyadenosine" 1142 biotype 1143 H61 "Deoxyadenosine" 1143 biotype 1144 H62 "Deoxyadenosine" 1144 biotype 1145 H8 "Deoxyadenosine" 1145 biotype 1146 O5* "Deoxyguanosine" 1146 biotype 1147 C5* "Deoxyguanosine" 1147 biotype 1148 H5*1 "Deoxyguanosine" 1148 biotype 1149 H5*2 "Deoxyguanosine" 1149 biotype 1150 C4* "Deoxyguanosine" 1150 biotype 1151 H4* "Deoxyguanosine" 1151 biotype 1152 O4* "Deoxyguanosine" 1152 biotype 1153 C1* "Deoxyguanosine" 1153 biotype 1154 H1* "Deoxyguanosine" 1154 biotype 1155 C3* "Deoxyguanosine" 1155 biotype 1156 H3* "Deoxyguanosine" 1156 biotype 1157 C2* "Deoxyguanosine" 1157 biotype 1158 H2*1 "Deoxyguanosine" 1158 biotype 1159 H2*2 "Deoxyguanosine" 1159 biotype 1160 O3* "Deoxyguanosine" 1160 biotype 1161 N9 "Deoxyguanosine" 1161 biotype 1162 C4 "Deoxyguanosine" 1162 biotype 1163 C5 "Deoxyguanosine" 1163 biotype 1164 N7 "Deoxyguanosine" 1164 biotype 1165 C8 "Deoxyguanosine" 1165 biotype 1166 N3 "Deoxyguanosine" 1166 biotype 1167 C2 "Deoxyguanosine" 1167 biotype 1168 N1 "Deoxyguanosine" 1168 biotype 1169 C6 "Deoxyguanosine" 1169 biotype 1170 H1 "Deoxyguanosine" 1170 biotype 1171 N2 "Deoxyguanosine" 1171 biotype 1172 H21 "Deoxyguanosine" 1172 biotype 1173 H22 "Deoxyguanosine" 1173 biotype 1174 O6 "Deoxyguanosine" 1174 biotype 1175 H8 "Deoxyguanosine" 1175 biotype 1176 O5* "Deoxycytidine" 1176 biotype 1177 C5* "Deoxycytidine" 1177 biotype 1178 H5*1 "Deoxycytidine" 1178 biotype 1179 H5*2 "Deoxycytidine" 1179 biotype 1180 C4* "Deoxycytidine" 1180 biotype 1181 H4* "Deoxycytidine" 1181 biotype 1182 O4* "Deoxycytidine" 1182 biotype 1183 C1* "Deoxycytidine" 1183 biotype 1184 H1* "Deoxycytidine" 1184 biotype 1185 C3* "Deoxycytidine" 1185 biotype 1186 H3* "Deoxycytidine" 1186 biotype 1187 C2* "Deoxycytidine" 1187 biotype 1188 H2*1 "Deoxycytidine" 1188 biotype 1189 H2*2 "Deoxycytidine" 1189 biotype 1190 O3* "Deoxycytidine" 1190 biotype 1191 N1 "Deoxycytidine" 1191 biotype 1192 C2 "Deoxycytidine" 1192 biotype 1193 N3 "Deoxycytidine" 1193 biotype 1194 C4 "Deoxycytidine" 1194 biotype 1195 C5 "Deoxycytidine" 1195 biotype 1196 C6 "Deoxycytidine" 1196 biotype 1197 O2 "Deoxycytidine" 1197 biotype 1198 N4 "Deoxycytidine" 1198 biotype 1199 H41 "Deoxycytidine" 1199 biotype 1200 H42 "Deoxycytidine" 1200 biotype 1201 H5 "Deoxycytidine" 1201 biotype 1202 H6 "Deoxycytidine" 1202 biotype 1203 O5* "Deoxythymidine" 1203 biotype 1204 C5* "Deoxythymidine" 1204 biotype 1205 H5*1 "Deoxythymidine" 1205 biotype 1206 H5*2 "Deoxythymidine" 1206 biotype 1207 C4* "Deoxythymidine" 1207 biotype 1208 H4* "Deoxythymidine" 1208 biotype 1209 O4* "Deoxythymidine" 1209 biotype 1210 C1* "Deoxythymidine" 1210 biotype 1211 H1* "Deoxythymidine" 1211 biotype 1212 C3* "Deoxythymidine" 1212 biotype 1213 H3* "Deoxythymidine" 1213 biotype 1214 C2* "Deoxythymidine" 1214 biotype 1215 H2*1 "Deoxythymidine" 1215 biotype 1216 H2*2 "Deoxythymidine" 1216 biotype 1217 O3* "Deoxythymidine" 1217 biotype 1218 N1 "Deoxythymidine" 1218 biotype 1219 C2 "Deoxythymidine" 1219 biotype 1220 N3 "Deoxythymidine" 1220 biotype 1221 C4 "Deoxythymidine" 1221 biotype 1222 C5 "Deoxythymidine" 1222 biotype 1223 C6 "Deoxythymidine" 1223 biotype 1224 O2 "Deoxythymidine" 1224 biotype 1225 H3 "Deoxythymidine" 1225 biotype 1226 O4 "Deoxythymidine" 1226 biotype 1227 C7 "Deoxythymidine" 1227 biotype 1228 H7 "Deoxythymidine" 1228 biotype 1229 H6 "Deoxythymidine" 1229 biotype 1230 P "Phosphodiester, RNA" 1230 biotype 1231 OP "Phosphodiester, RNA" 1231 biotype 1232 O5* "5'-Hydroxyl, RNA" 1232 biotype 1233 H5T "5'-Hydroxyl, RNA" 1233 biotype 1234 O5* "5'-Phosphate OS, RNA" 1234 biotype 1235 P "5'-Phosphate P, RNA" 1235 biotype 1236 OP "5'-Phosphate OP, RNA" 1236 biotype 1237 O3* "3'-Hydroxyl, RNA" 1237 biotype 1238 H3T "3'-Hydroxyl, RNA" 1238 biotype 1239 O3* "3'-Phosphate OS, RNA" 1239 biotype 1240 P "3'-Phosphate P, RNA" 1240 biotype 1241 OP "3'-Phosphate OP, RNA" 1241 biotype 1242 P "Phosphodiester, DNA" 1242 biotype 1243 OP "Phosphodiester, DNA" 1243 biotype 1244 O5* "5'-Hydroxyl, DNA" 1244 biotype 1245 H5T "5'-Hydroxyl, DNA" 1245 biotype 1246 O5* "5'-Phosphate OS, DNA" 1246 biotype 1247 P "5'-Phosphate P, DNA" 1247 biotype 1248 OP "5'-Phosphate OP, DNA" 1248 biotype 1249 O3* "3'-Hydroxyl, DNA" 1249 biotype 1250 H3T "3'-Hydroxyl, DNA" 1250 biotype 1251 O3* "3'-Phosphate OS, DNA" 1251 biotype 1252 P "3'-Phosphate P, DNA" 1252 biotype 1253 OP "3'-Phosphate OP, DNA" 1253