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|
# 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
# scf changed:
vdw 25 .10 1000000.2100
#was:
#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
#scf added
bond 3 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
#scf added
bond 3 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
#scf added
angle 1 2 15 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
#scf added
angle 3 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
# scf added:
angle 1 2 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
#scf added
angle 18 1 34 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
#scf added
angle 20 1 34 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
#scf added
angle 23 1 34 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
#scf added
angle 15 2 14 70.00 115.40
#scf added
angle 14 1 14 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
#scf added
angle 1 3 9 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
#scf added
angle 3 9 3 63.00 120.00
#scf added
angle 23 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
#scf added
angle 18 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
#scf added
angle 1 18 1 70.00 117.60
#scf added
angle 1 18 3 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
#scf added
angle 3 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 1000. 25.0 3 1000. 90.0 2 1000. 150.0 4 1000. 75.0 1
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
#scf added
torsion 3 3 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
#scf added:
torsion 14 1 1 14 1.700 180.0 1 2.000 180.0 2
#scf added:
torsion 14 1 2 15 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
#scf added
torsion 20 1 1 18 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
#scf added
torsion 1 2 15 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
#scf added
torsion 1 1 18 1 0.000 0.0 2
#scf added
torsion 1 1 18 3 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
# scf KB .. Chi bond
torsion 23 1 18 2 1000. 30.0 2 1000. 110. 1
#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
#scf added
torsion 34 1 18 1 0.000 0.0 2
#scf added
torsion 34 1 18 3 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
#scf added
torsion 3 1 20 1 0.156 0.0 3
torsion 1 1 20 29 0.156 0.0 3
#scf added
torsion 3 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
#scf
torsion 34 1 20 1 0.156 0.0 3
torsion 35 1 20 29 0.156 0.0 3
#scf added
torsion 34 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
#scf added
torsion 1 1 23 3 0.383 0.0 3 0.100 180.0 2
#scf added
torsion 3 3 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
# scf set to a gaussian about the 0 degree point, with std.deviation of 80
torsion 1 1 23 28 1000 90.0 2
#torsion 1 1 23 28 0.383 0.0 3 0.383 0.0 5.01
#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
#scf added
torsion 34 1 23 3 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
#scf added
torsion 14 2 15 2 1.350 180.0 2
#scf added
torsion 14 1 14 1 1.350 180.0 2
torsion 18 2 15 29 1.350 180.0 2
#scf added
torsion 14 1 14 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
#scf added
torsion 19 3 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
#scf added
torsion 1 9 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
#scf added
torsion 3 3 9 3 3.625 180.0 2
torsion 3 3 3 9 3.625 180.0 2
#scf added
torsion 23 3 3 9 3.625 180.0 2
#scf added
torsion 23 3 3 3 3.625 180.0 2
#scf added
torsion 23 3 3 1 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
#scf added
torsion 23 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
#scf added
torsion 18 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
# scf KB
torsion 1 23 28 23 1000. 140. 3 1000. 45.0 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
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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
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charge 50 0.0236
charge 51 -0.3204
charge 52 0.0882
charge 53 -0.0660
charge 54 0.0186
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charge 56 -0.0249
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charge 65 -0.4157
charge 66 -0.0389
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charge 87 -0.4157
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charge 89 0.5973
charge 90 0.2719
charge 91 -0.5679
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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
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charge 101 -0.0070
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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
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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
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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
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charge 235 0.2936
charge 236 -0.5819
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charge 238 0.0560
charge 239 -0.0173
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charge 241 -0.0425
charge 242 0.8054
charge 243 -0.8188
charge 244 -0.4157
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charge 250 -0.0036
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charge 255 -0.6086
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charge 285 -0.3854
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charge 287 -0.3479
charge 288 -0.2637
charge 289 0.7341
charge 290 0.2747
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charge 293 -0.0007
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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
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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
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charge 362 0.0577
charge 363 0.0023
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charge 365 0.2272
charge 366 -0.5722
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charge 368 0.1010
charge 369 0.0343
charge 370 0.6123
charge 371 0.2148
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charge 377 0.2329
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charge 381 0.0684
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charge 383 0.1898
charge 384 -0.5722
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charge 401 0.1815
charge 402 -0.5713
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charge 404 -0.2020
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charge 407 0.3120
charge 408 -0.5000
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charge 426 0.6123
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charge 433 0.1704
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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
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charge 514 -0.3352
charge 515 0.8350
charge 516 0.2681
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charge 519 -0.3821
charge 520 -0.2874
charge 521 0.8326
charge 522 0.2681
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charge 534 0.2681
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charge 540 0.2681
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charge 546 0.2681
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charge 549 -0.3821
charge 550 -0.1283
charge 551 0.7618
charge 552 0.2681
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charge 555 -0.2802
charge 556 -0.1236
charge 557 0.6631
charge 558 -0.7697
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charge 569 0.2681
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charge 575 0.2681
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charge 609 -0.2000
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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
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# scf changed to
charge 1231 -1.0
#was
#charge 1231 -0.7760
# scf set for neutral backbone:
#charge 1231 -0.2760
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
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charge 1242 1.1659
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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
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