| 1 |
gezelter |
1278 |
begin Options |
| 2 |
cli2 |
1289 |
Name "Amber" |
| 3 |
|
|
vdW-14-scale 0.5 |
| 4 |
|
|
electrostatic-14-scale 0.83333333333333333 |
| 5 |
gezelter |
1278 |
end Options |
| 6 |
gezelter |
1270 |
|
| 7 |
|
|
begin BaseAtomTypes |
| 8 |
|
|
//number name mass (amu) |
| 9 |
cli2 |
1289 |
C 12.01 |
| 10 |
|
|
N 14.01 |
| 11 |
|
|
O 16.0 |
| 12 |
|
|
S 32.06 |
| 13 |
|
|
P 30.97 |
| 14 |
|
|
H 1.008 |
| 15 |
gezelter |
1270 |
Li+ 6.940 |
| 16 |
|
|
Na+ 22.990 |
| 17 |
|
|
K+ 39.100 |
| 18 |
|
|
Rb+ 85.470 |
| 19 |
|
|
Cs+ 132.910 |
| 20 |
gezelter |
1278 |
Mg+2 24.305 |
| 21 |
|
|
Ca+2 40.080 |
| 22 |
|
|
Zn+2 65.400 |
| 23 |
gezelter |
1270 |
Cl- 35.450 |
| 24 |
kstocke1 |
1526 |
F- 19.000 |
| 25 |
|
|
Br- 79.900 |
| 26 |
|
|
I- 126.900 |
| 27 |
gezelter |
1363 |
EP 0.0 |
| 28 |
gezelter |
1270 |
end BaseAtomTypes |
| 29 |
|
|
|
| 30 |
|
|
|
| 31 |
|
|
begin AtomTypes |
| 32 |
|
|
//name baseatomtype |
| 33 |
cli2 |
1289 |
CT C |
| 34 |
|
|
CA C |
| 35 |
|
|
CM C |
| 36 |
|
|
CC C |
| 37 |
|
|
CV C |
| 38 |
|
|
CW C |
| 39 |
|
|
CR C |
| 40 |
|
|
CB C |
| 41 |
|
|
C* C |
| 42 |
|
|
CN C |
| 43 |
|
|
CK C |
| 44 |
|
|
CQ C |
| 45 |
|
|
NA N |
| 46 |
|
|
NB N |
| 47 |
|
|
NC N |
| 48 |
|
|
N* N |
| 49 |
|
|
N2 N |
| 50 |
|
|
N3 N |
| 51 |
|
|
OW O |
| 52 |
|
|
OH O |
| 53 |
|
|
OS O |
| 54 |
|
|
O2 O |
| 55 |
|
|
SH S |
| 56 |
|
|
HW H |
| 57 |
|
|
HO H |
| 58 |
|
|
HS H |
| 59 |
|
|
HA H |
| 60 |
|
|
HC H |
| 61 |
|
|
H1 H |
| 62 |
|
|
H2 H |
| 63 |
|
|
H3 H |
| 64 |
|
|
HP H |
| 65 |
|
|
H4 H |
| 66 |
|
|
H5 H |
| 67 |
gezelter |
1270 |
GLY-N N |
| 68 |
|
|
GLY-CA CT |
| 69 |
|
|
GLY-C C |
| 70 |
|
|
GLY-HN H |
| 71 |
|
|
GLY-O O |
| 72 |
|
|
GLY-HA H1 |
| 73 |
|
|
ALA-N N |
| 74 |
|
|
ALA-CA CT |
| 75 |
|
|
ALA-C C |
| 76 |
|
|
ALA-HN H |
| 77 |
|
|
ALA-O O |
| 78 |
|
|
ALA-HA H1 |
| 79 |
|
|
ALA-CB CT |
| 80 |
|
|
ALA-HB HC |
| 81 |
|
|
VAL-N N |
| 82 |
|
|
VAL-CA CT |
| 83 |
|
|
VAL-C C |
| 84 |
|
|
VAL-HN H |
| 85 |
|
|
VAL-O O |
| 86 |
|
|
VAL-HA H1 |
| 87 |
|
|
VAL-CB CT |
| 88 |
|
|
VAL-HB HC |
| 89 |
cli2 |
1289 |
VAL-CG CT |
| 90 |
|
|
VAL-HG HC |
| 91 |
gezelter |
1270 |
LEU-N N |
| 92 |
|
|
LEU-CA CT |
| 93 |
|
|
LEU-C C |
| 94 |
|
|
LEU-HN H |
| 95 |
|
|
LEU-O O |
| 96 |
|
|
LEU-HA H1 |
| 97 |
|
|
LEU-CB CT |
| 98 |
|
|
LEU-HB HC |
| 99 |
|
|
LEU-CG CT |
| 100 |
|
|
LEU-HG HC |
| 101 |
cli2 |
1289 |
LEU-CD CT |
| 102 |
|
|
LEU-HD HC |
| 103 |
gezelter |
1270 |
ILE-N N |
| 104 |
|
|
ILE-CA CT |
| 105 |
|
|
ILE-C C |
| 106 |
|
|
ILE-HN H |
| 107 |
|
|
ILE-O O |
| 108 |
|
|
ILE-HA H1 |
| 109 |
|
|
ILE-CB CT |
| 110 |
|
|
ILE-HB HC |
| 111 |
|
|
ILE-CG1 CT |
| 112 |
|
|
ILE-HG1 HC |
| 113 |
|
|
ILE-CG2 CT |
| 114 |
|
|
ILE-HG2 HC |
| 115 |
|
|
ILE-CD CT |
| 116 |
|
|
ILE-HD HC |
| 117 |
|
|
SER-N N |
| 118 |
|
|
SER-CA CT |
| 119 |
|
|
SER-C C |
| 120 |
|
|
SER-HN H |
| 121 |
|
|
SER-O O |
| 122 |
|
|
SER-HA H1 |
| 123 |
|
|
SER-CB CT |
| 124 |
|
|
SER-HB H1 |
| 125 |
|
|
SER-OG OH |
| 126 |
|
|
SER-HG HO |
| 127 |
|
|
THR-N N |
| 128 |
|
|
THR-CA CT |
| 129 |
|
|
THR-C C |
| 130 |
|
|
THR-HN H |
| 131 |
|
|
THR-O O |
| 132 |
|
|
THR-HA H1 |
| 133 |
|
|
THR-CB CT |
| 134 |
|
|
THR-HB H1 |
| 135 |
|
|
THR-OG1 OH |
| 136 |
|
|
THR-HG1 HO |
| 137 |
|
|
THR-CG2 CT |
| 138 |
|
|
THR-HG2 HC |
| 139 |
|
|
CYS-N N |
| 140 |
|
|
CYS-CA CT |
| 141 |
|
|
CYS-C C |
| 142 |
|
|
CYS-HN H |
| 143 |
|
|
CYS-O O |
| 144 |
|
|
CYS-HA H1 |
| 145 |
|
|
CYS-CB CT |
| 146 |
|
|
CYS-HB H1 |
| 147 |
|
|
CYS-SG SH |
| 148 |
|
|
CYS-HG HS |
| 149 |
|
|
CYX-N N |
| 150 |
|
|
CYX-CA CT |
| 151 |
|
|
CYX-C C |
| 152 |
|
|
CYX-HN H |
| 153 |
|
|
CYX-O O |
| 154 |
|
|
CYX-HA H1 |
| 155 |
|
|
CYX-CB CT |
| 156 |
|
|
CYX-HB H1 |
| 157 |
|
|
CYX-SG S |
| 158 |
|
|
PRO-N N |
| 159 |
|
|
PRO-CA CT |
| 160 |
|
|
PRO-C C |
| 161 |
|
|
PRO-O O |
| 162 |
|
|
PRO-HA H1 |
| 163 |
|
|
PRO-CB CT |
| 164 |
|
|
PRO-HB HC |
| 165 |
|
|
PRO-CG CT |
| 166 |
|
|
PRO-HG HC |
| 167 |
|
|
PRO-CD CT |
| 168 |
|
|
PRO-HD H1 |
| 169 |
|
|
PHE-N N |
| 170 |
|
|
PHE-CA CT |
| 171 |
|
|
PHE-C C |
| 172 |
|
|
PHE-HN H |
| 173 |
|
|
PHE-O O |
| 174 |
|
|
PHE-HA H1 |
| 175 |
|
|
PHE-CB CT |
| 176 |
|
|
PHE-HB HC |
| 177 |
|
|
PHE-CG CA |
| 178 |
|
|
PHE-CD CA |
| 179 |
|
|
PHE-HD HA |
| 180 |
|
|
PHE-CE CA |
| 181 |
|
|
PHE-HE HA |
| 182 |
|
|
PHE-CZ CA |
| 183 |
|
|
PHE-HZ HA |
| 184 |
|
|
TYR-N N |
| 185 |
|
|
TYR-CA CT |
| 186 |
|
|
TYR-C C |
| 187 |
|
|
TYR-HN H |
| 188 |
|
|
TYR-O O |
| 189 |
|
|
TYR-HA H1 |
| 190 |
|
|
TYR-CB CT |
| 191 |
|
|
TYR-HB HC |
| 192 |
|
|
TYR-CG CA |
| 193 |
|
|
TYR-CD CA |
| 194 |
|
|
TYR-HD HA |
| 195 |
|
|
TYR-CE CA |
| 196 |
|
|
TYR-HE HA |
| 197 |
|
|
TYR-CZ CA |
| 198 |
|
|
TYR-OH OH |
| 199 |
cli2 |
1289 |
TYR-HO HO |
| 200 |
gezelter |
1270 |
TRP-N N |
| 201 |
|
|
TRP-CA CT |
| 202 |
|
|
TRP-C C |
| 203 |
|
|
TRP-HN H |
| 204 |
|
|
TRP-O O |
| 205 |
|
|
TRP-HA H1 |
| 206 |
|
|
TRP-CB CT |
| 207 |
|
|
TRP-HB HC |
| 208 |
|
|
TRP-CG C* |
| 209 |
|
|
TRP-CD1 CW |
| 210 |
|
|
TRP-HD1 H4 |
| 211 |
|
|
TRP-CD2 CB |
| 212 |
|
|
TRP-NE1 NA |
| 213 |
|
|
TRP-HE1 H |
| 214 |
|
|
TRP-CE2 CN |
| 215 |
|
|
TRP-CE3 CA |
| 216 |
|
|
TRP-HE3 HA |
| 217 |
|
|
TRP-CZ2 CA |
| 218 |
|
|
TRP-HZ2 HA |
| 219 |
|
|
TRP-CZ3 CA |
| 220 |
|
|
TRP-HZ3 HA |
| 221 |
|
|
TRP-CH2 CA |
| 222 |
|
|
TRP-HH2 HA |
| 223 |
|
|
HIS-N N |
| 224 |
|
|
HIS-CA CT |
| 225 |
|
|
HIS-C C |
| 226 |
|
|
HIS-HN H |
| 227 |
|
|
HIS-O O |
| 228 |
|
|
HIS-HA H1 |
| 229 |
|
|
HIS-CB CT |
| 230 |
|
|
HIS-HB HC |
| 231 |
|
|
HIS-CG CC |
| 232 |
|
|
HIS-ND1 NA |
| 233 |
|
|
HIS-HD1 H |
| 234 |
|
|
HIS-CD2 CW |
| 235 |
|
|
HIS-HD2 H4 |
| 236 |
|
|
HIS-CE1 CR |
| 237 |
|
|
HIS-HE1 H5 |
| 238 |
|
|
HIS-NE2 NA |
| 239 |
|
|
HIS-HE2 H |
| 240 |
|
|
HID-N N |
| 241 |
|
|
HID-CA CT |
| 242 |
|
|
HID-C C |
| 243 |
|
|
HID-HN H |
| 244 |
|
|
HID-O O |
| 245 |
|
|
HID-HA H1 |
| 246 |
|
|
HID-CB CT |
| 247 |
|
|
HID-HB HC |
| 248 |
|
|
HID-CG CC |
| 249 |
|
|
HID-ND1 NA |
| 250 |
|
|
HID-HD1 H |
| 251 |
|
|
HID-CD2 CV |
| 252 |
|
|
HID-HD2 H4 |
| 253 |
|
|
HID-CE1 CR |
| 254 |
|
|
HID-HE1 H5 |
| 255 |
|
|
HID-NE2 NB |
| 256 |
|
|
HIE-N N |
| 257 |
|
|
HIE-CA CT |
| 258 |
|
|
HIE-C C |
| 259 |
|
|
HIE-HN H |
| 260 |
|
|
HIE-O O |
| 261 |
|
|
HIE-HA H1 |
| 262 |
|
|
HIE-CB CT |
| 263 |
|
|
HIE-HB HC |
| 264 |
|
|
HIE-CG CC |
| 265 |
|
|
HIE-ND1 NB |
| 266 |
|
|
HIE-CD2 CW |
| 267 |
|
|
HIE-HD2 H4 |
| 268 |
|
|
HIE-CE1 CR |
| 269 |
|
|
HIE-HE1 H5 |
| 270 |
|
|
HIE-NE2 NA |
| 271 |
|
|
HIE-HE2 H |
| 272 |
|
|
ASP-N N |
| 273 |
|
|
ASP-CA CT |
| 274 |
|
|
ASP-C C |
| 275 |
|
|
ASP-HN H |
| 276 |
|
|
ASP-O O |
| 277 |
|
|
ASP-HA H1 |
| 278 |
|
|
ASP-CB CT |
| 279 |
|
|
ASP-HB HC |
| 280 |
|
|
ASP-CG C |
| 281 |
|
|
ASP-OD O2 |
| 282 |
|
|
ASN-N N |
| 283 |
|
|
ASN-CA CT |
| 284 |
|
|
ASN-C C |
| 285 |
|
|
ASN-HN H |
| 286 |
|
|
ASN-O O |
| 287 |
|
|
ASN-HA H1 |
| 288 |
|
|
ASN-CB CT |
| 289 |
|
|
ASN-HB HC |
| 290 |
|
|
ASN-CG C |
| 291 |
|
|
ASN-OD1 O |
| 292 |
|
|
ASN-ND2 N |
| 293 |
|
|
ASN-HD2 H |
| 294 |
|
|
GLU-N N |
| 295 |
|
|
GLU-CA CT |
| 296 |
|
|
GLU-C C |
| 297 |
|
|
GLU-HN H |
| 298 |
|
|
GLU-O O |
| 299 |
|
|
GLU-HA H1 |
| 300 |
|
|
GLU-CB CT |
| 301 |
|
|
GLU-HB HC |
| 302 |
|
|
GLU-CG CT |
| 303 |
|
|
GLU-HG HC |
| 304 |
|
|
GLU-CD C |
| 305 |
|
|
GLU-OE O2 |
| 306 |
|
|
GLN-N N |
| 307 |
|
|
GLN-CA CT |
| 308 |
|
|
GLN-C C |
| 309 |
|
|
GLN-HN H |
| 310 |
|
|
GLN-O O |
| 311 |
|
|
GLN-HA H1 |
| 312 |
|
|
GLN-CB CT |
| 313 |
|
|
GLN-HB HC |
| 314 |
|
|
GLN-CG CT |
| 315 |
|
|
GLN-HG HC |
| 316 |
|
|
GLN-CD C |
| 317 |
|
|
GLN-OE1 O |
| 318 |
|
|
GLN-NE2 N |
| 319 |
|
|
GLN-HE2 H |
| 320 |
|
|
MET-N N |
| 321 |
|
|
MET-CA CT |
| 322 |
|
|
MET-C C |
| 323 |
|
|
MET-HN H |
| 324 |
|
|
MET-O O |
| 325 |
|
|
MET-HA H1 |
| 326 |
|
|
MET-CB CT |
| 327 |
|
|
MET-HB HC |
| 328 |
|
|
MET-CG CT |
| 329 |
|
|
MET-HG H1 |
| 330 |
|
|
MET-SD S |
| 331 |
|
|
MET-CE CT |
| 332 |
|
|
MET-HE H1 |
| 333 |
|
|
LYS-N N |
| 334 |
|
|
LYS-CA CT |
| 335 |
|
|
LYS-C C |
| 336 |
|
|
LYS-HN H |
| 337 |
|
|
LYS-O O |
| 338 |
|
|
LYS-HA H1 |
| 339 |
|
|
LYS-CB CT |
| 340 |
|
|
LYS-HB HC |
| 341 |
|
|
LYS-CG CT |
| 342 |
|
|
LYS-HG HC |
| 343 |
|
|
LYS-CD CT |
| 344 |
|
|
LYS-HD HC |
| 345 |
|
|
LYS-CE CT |
| 346 |
|
|
LYS-HE HP |
| 347 |
|
|
LYS-NZ N3 |
| 348 |
|
|
LYS-HZ H |
| 349 |
|
|
ARG-N N |
| 350 |
|
|
ARG-CA CT |
| 351 |
|
|
ARG-C C |
| 352 |
|
|
ARG-HN H |
| 353 |
|
|
ARG-O O |
| 354 |
|
|
ARG-HA H1 |
| 355 |
|
|
ARG-CB CT |
| 356 |
|
|
ARG-HB HC |
| 357 |
|
|
ARG-CG CT |
| 358 |
|
|
ARG-HG HC |
| 359 |
|
|
ARG-CD CT |
| 360 |
|
|
ARG-HD H1 |
| 361 |
|
|
ARG-NE N2 |
| 362 |
|
|
ARG-HE H |
| 363 |
|
|
ARG-CZ CA |
| 364 |
|
|
ARG-NH N2 |
| 365 |
|
|
ARG-HH H |
| 366 |
|
|
ORN-N N |
| 367 |
|
|
ORN-CA CT |
| 368 |
|
|
ORN-C C |
| 369 |
|
|
ORN-HN H |
| 370 |
|
|
ORN-O O |
| 371 |
|
|
ORN-HA H1 |
| 372 |
|
|
ORN-CB CT |
| 373 |
|
|
ORN-HB HC |
| 374 |
|
|
ORN-CG CT |
| 375 |
|
|
ORN-HG HC |
| 376 |
|
|
ORN-CD CT |
| 377 |
|
|
ORN-HD HP |
| 378 |
|
|
ORN-NE N3 |
| 379 |
|
|
ORN-HE H |
| 380 |
|
|
MAA-N N |
| 381 |
|
|
MAA-CA CT |
| 382 |
|
|
MAA-C C |
| 383 |
|
|
MAA-HN H |
| 384 |
|
|
MAA-O O |
| 385 |
|
|
MAA-CB CT |
| 386 |
|
|
MAA-HB HC |
| 387 |
|
|
PCA-N N |
| 388 |
|
|
PCA-CA CT |
| 389 |
|
|
PCA-C C |
| 390 |
|
|
PCA-HN H |
| 391 |
|
|
PCA-O O |
| 392 |
|
|
PCA-HA H1 |
| 393 |
|
|
PCA-CB CT |
| 394 |
|
|
PCA-HB HC |
| 395 |
|
|
PCA-CG CT |
| 396 |
|
|
PCA-HG HC |
| 397 |
|
|
PCA-CD C |
| 398 |
|
|
PCA-OE O |
| 399 |
|
|
FOR-C C |
| 400 |
|
|
FOR-H H |
| 401 |
|
|
FOR-O O |
| 402 |
|
|
ACE-CA CT |
| 403 |
|
|
ACE-HA HC |
| 404 |
|
|
ACE-C C |
| 405 |
|
|
ACE-O O |
| 406 |
gezelter |
1278 |
C-Term-N N |
| 407 |
|
|
C-Term-H H |
| 408 |
|
|
N-MeAmide-N N |
| 409 |
|
|
N-MeAmide-H H |
| 410 |
|
|
N-MeAmide-C CT |
| 411 |
|
|
N-MeAmide-H1 H1 |
| 412 |
gezelter |
1270 |
NGLY-N N3 |
| 413 |
|
|
NGLY-CA CT |
| 414 |
|
|
NGLY-C C |
| 415 |
|
|
NGLY-HN H |
| 416 |
|
|
NGLY-O O |
| 417 |
|
|
NGLY-HA H1 |
| 418 |
|
|
NALA-N N3 |
| 419 |
|
|
NALA-CA CT |
| 420 |
|
|
NALA-C C |
| 421 |
|
|
NALA-HN H |
| 422 |
|
|
NALA-O O |
| 423 |
|
|
NALA-HA H1 |
| 424 |
|
|
NVAL-N N3 |
| 425 |
|
|
NVAL-CA CT |
| 426 |
|
|
NVAL-C C |
| 427 |
|
|
NVAL-HN H |
| 428 |
|
|
NVAL-O O |
| 429 |
|
|
NVAL-HA H1 |
| 430 |
|
|
NLEU-N N3 |
| 431 |
|
|
NLEU-CA CT |
| 432 |
|
|
NLEU-C C |
| 433 |
|
|
NLEU-HN H |
| 434 |
|
|
NLEU-O O |
| 435 |
|
|
NLEU-HA H1 |
| 436 |
|
|
NILE-N N3 |
| 437 |
|
|
NILE-CA CT |
| 438 |
|
|
NILE-C C |
| 439 |
|
|
NILE-HN H |
| 440 |
|
|
NILE-O O |
| 441 |
|
|
NILE-HA H1 |
| 442 |
|
|
NSER-N N3 |
| 443 |
|
|
NSER-CA CT |
| 444 |
|
|
NSER-C C |
| 445 |
|
|
NSER-HN H |
| 446 |
|
|
NSER-O O |
| 447 |
|
|
NSER-HA H1 |
| 448 |
|
|
NTHR-N N3 |
| 449 |
|
|
NTHR-CA CT |
| 450 |
|
|
NTHR-C C |
| 451 |
|
|
NTHR-HN H |
| 452 |
|
|
NTHR-O O |
| 453 |
|
|
NTHR-HA H1 |
| 454 |
|
|
NCYS-N N3 |
| 455 |
|
|
NCYS-CA CT |
| 456 |
|
|
NCYS-C C |
| 457 |
|
|
NCYS-HN H |
| 458 |
|
|
NCYS-O O |
| 459 |
|
|
NCYS-HA H1 |
| 460 |
|
|
NCYX-N N3 |
| 461 |
|
|
NCYX-CA CT |
| 462 |
|
|
NCYX-C C |
| 463 |
|
|
NCYX-HN H |
| 464 |
|
|
NCYX-O O |
| 465 |
|
|
NCYX-HA H1 |
| 466 |
|
|
NPRO-N N3 |
| 467 |
|
|
NPRO-CA CT |
| 468 |
|
|
NPRO-C C |
| 469 |
|
|
NPRO-HN H |
| 470 |
|
|
NPRO-O O |
| 471 |
|
|
NPRO-HA H1 |
| 472 |
|
|
NPRO-CD CT |
| 473 |
|
|
NPRO-HD HP |
| 474 |
|
|
NPHE-N N3 |
| 475 |
|
|
NPHE-CA CT |
| 476 |
|
|
NPHE-C C |
| 477 |
|
|
NPHE-HN H |
| 478 |
|
|
NPHE-O O |
| 479 |
|
|
NPHE-HA H1 |
| 480 |
|
|
NTYR-N N3 |
| 481 |
|
|
NTYR-CA CT |
| 482 |
|
|
NTYR-C C |
| 483 |
|
|
NTYR-HN H |
| 484 |
|
|
NTYR-O O |
| 485 |
|
|
NTYR-HA H1 |
| 486 |
|
|
NTRP-N N3 |
| 487 |
|
|
NTRP-CA CT |
| 488 |
|
|
NTRP-C C |
| 489 |
|
|
NTRP-HN H |
| 490 |
|
|
NTRP-O O |
| 491 |
|
|
NTRP-HA H1 |
| 492 |
|
|
NHIS-N N3 |
| 493 |
|
|
NHIS-CA CT |
| 494 |
|
|
NHIS-C C |
| 495 |
|
|
NHIS-HN H |
| 496 |
|
|
NHIS-O O |
| 497 |
|
|
NHIS-HA H1 |
| 498 |
|
|
NHID-N N3 |
| 499 |
|
|
NHID-CA CT |
| 500 |
|
|
NHID-C C |
| 501 |
|
|
NHID-HN H |
| 502 |
|
|
NHID-O O |
| 503 |
|
|
NHID-HA H1 |
| 504 |
|
|
NHIE-N N3 |
| 505 |
|
|
NHIE-CA CT |
| 506 |
|
|
NHIE-C C |
| 507 |
|
|
NHIE-HN H |
| 508 |
|
|
NHIE-O O |
| 509 |
|
|
NHIE-HA H1 |
| 510 |
|
|
NASP-N N3 |
| 511 |
|
|
NASP-CA CT |
| 512 |
|
|
NASP-C C |
| 513 |
|
|
NASP-HN H |
| 514 |
|
|
NASP-O O |
| 515 |
|
|
NASP-HA H1 |
| 516 |
|
|
NASN-N N3 |
| 517 |
|
|
NASN-CA CT |
| 518 |
|
|
NASN-C C |
| 519 |
|
|
NASN-HN H |
| 520 |
|
|
NASN-O O |
| 521 |
|
|
NASN-HA H1 |
| 522 |
|
|
NGLU-N N3 |
| 523 |
|
|
NGLU-CA CT |
| 524 |
|
|
NGLU-C C |
| 525 |
|
|
NGLU-HN H |
| 526 |
|
|
NGLU-O O |
| 527 |
|
|
NGLU-HA H1 |
| 528 |
cli2 |
1289 |
NGLN-N N3 |
| 529 |
|
|
NGLN-CA CT |
| 530 |
|
|
NGLN-C C |
| 531 |
|
|
NGLN-HN H |
| 532 |
|
|
NGLN-O O |
| 533 |
|
|
NGLN-HA H1 |
| 534 |
|
|
NGLN-CB CT |
| 535 |
|
|
NGLN-HB HC |
| 536 |
|
|
NGLN-CG CT |
| 537 |
|
|
NGLN-HG HC |
| 538 |
|
|
NGLN-CD C |
| 539 |
|
|
NGLN-OE1 O |
| 540 |
|
|
NGLN-NE2 N |
| 541 |
|
|
NGLN-HE2 H |
| 542 |
gezelter |
1270 |
NMET-N N3 |
| 543 |
|
|
NMET-CA CT |
| 544 |
|
|
NMET-C C |
| 545 |
|
|
NMET-HN H |
| 546 |
|
|
NMET-O O |
| 547 |
|
|
NMET-HA H1 |
| 548 |
|
|
NLYS-N N3 |
| 549 |
|
|
NLYS-CA CT |
| 550 |
|
|
NLYS-C C |
| 551 |
|
|
NLYS-HN H |
| 552 |
|
|
NLYS-O O |
| 553 |
|
|
NLYS-HA H1 |
| 554 |
|
|
NARG-N N3 |
| 555 |
|
|
NARG-CA CT |
| 556 |
|
|
NARG-C C |
| 557 |
|
|
NARG-HN H |
| 558 |
|
|
NARG-O O |
| 559 |
|
|
NARG-HA H1 |
| 560 |
|
|
NORN-N N3 |
| 561 |
|
|
NORN-CA CT |
| 562 |
|
|
NORN-C C |
| 563 |
|
|
NORN-HN H |
| 564 |
|
|
NORN-O O |
| 565 |
|
|
NORN-HA H1 |
| 566 |
|
|
NAIB-N N3 |
| 567 |
|
|
NAIB-CA CT |
| 568 |
|
|
NAIB-C C |
| 569 |
|
|
NAIB-HN H |
| 570 |
|
|
NAIB-O O |
| 571 |
|
|
CGLY-N N |
| 572 |
|
|
CGLY-CA CT |
| 573 |
|
|
CGLY-C C |
| 574 |
|
|
CGLY-HN H |
| 575 |
|
|
CGLY-OXT O2 |
| 576 |
|
|
CGLY-HA H1 |
| 577 |
|
|
CALA-N N |
| 578 |
|
|
CALA-CA CT |
| 579 |
|
|
CALA-C C |
| 580 |
|
|
CALA-HN H |
| 581 |
|
|
CALA-OXT O2 |
| 582 |
|
|
CALA-HA H1 |
| 583 |
|
|
CVAL-N N |
| 584 |
|
|
CVAL-CA CT |
| 585 |
|
|
CVAL-C C |
| 586 |
|
|
CVAL-HN H |
| 587 |
|
|
CVAL-OXT O2 |
| 588 |
|
|
CVAL-HA H1 |
| 589 |
|
|
CLEU-N N |
| 590 |
|
|
CLEU-CA CT |
| 591 |
|
|
CLEU-C C |
| 592 |
|
|
CLEU-HN H |
| 593 |
|
|
CLEU-OXT O2 |
| 594 |
|
|
CLEU-HA H1 |
| 595 |
|
|
CILE-N N |
| 596 |
|
|
CILE-CA CT |
| 597 |
|
|
CILE-C C |
| 598 |
|
|
CILE-HN H |
| 599 |
|
|
CILE-OXT O2 |
| 600 |
|
|
CILE-HA H1 |
| 601 |
|
|
CSER-N N |
| 602 |
|
|
CSER-CA CT |
| 603 |
|
|
CSER-C C |
| 604 |
|
|
CSER-HN H |
| 605 |
|
|
CSER-OXT O2 |
| 606 |
|
|
CSER-HA H1 |
| 607 |
|
|
CTHR-N N |
| 608 |
|
|
CTHR-CA CT |
| 609 |
|
|
CTHR-C C |
| 610 |
|
|
CTHR-HN H |
| 611 |
|
|
CTHR-OXT O2 |
| 612 |
|
|
CTHR-HA H1 |
| 613 |
|
|
CCYS-N N |
| 614 |
|
|
CCYS-CA CT |
| 615 |
|
|
CCYS-C C |
| 616 |
|
|
CCYS-HN H |
| 617 |
|
|
CCYS-OXT O2 |
| 618 |
|
|
CCYS-HA H1 |
| 619 |
|
|
CCYX-N N |
| 620 |
|
|
CCYX-CA CT |
| 621 |
|
|
CCYX-C C |
| 622 |
|
|
CCYX-HN H |
| 623 |
|
|
CCYX-OXT O2 |
| 624 |
|
|
CCYX-HA H1 |
| 625 |
|
|
CPRO-N N |
| 626 |
|
|
CPRO-CA CT |
| 627 |
|
|
CPRO-C C |
| 628 |
|
|
CPRO-OXT O2 |
| 629 |
cli2 |
1289 |
CPRO-O O |
| 630 |
gezelter |
1270 |
CPRO-HA H1 |
| 631 |
cli2 |
1289 |
CPRO-CB CT |
| 632 |
|
|
CPRO-HB HC |
| 633 |
|
|
CPRO-CG CT |
| 634 |
|
|
CPRO-HG HC |
| 635 |
|
|
CPRO-CD CT |
| 636 |
|
|
CPRO-HD H1 |
| 637 |
gezelter |
1270 |
CPHE-N N |
| 638 |
|
|
CPHE-CA CT |
| 639 |
|
|
CPHE-C C |
| 640 |
|
|
CPHE-HN H |
| 641 |
|
|
CPHE-OXT O2 |
| 642 |
|
|
CPHE-HA H1 |
| 643 |
|
|
CTYR-N N |
| 644 |
|
|
CTYR-CA CT |
| 645 |
|
|
CTYR-C C |
| 646 |
|
|
CTYR-HN H |
| 647 |
|
|
CTYR-OXT O2 |
| 648 |
|
|
CTYR-HA H1 |
| 649 |
|
|
CTRP-N N |
| 650 |
|
|
CTRP-CA CT |
| 651 |
|
|
CTRP-C C |
| 652 |
|
|
CTRP-HN H |
| 653 |
|
|
CTRP-OXT O2 |
| 654 |
|
|
CTRP-HA H1 |
| 655 |
|
|
CHIS-N N |
| 656 |
|
|
CHIS-CA CT |
| 657 |
|
|
CHIS-C C |
| 658 |
|
|
CHIS-HN H |
| 659 |
|
|
CHIS-OXT O2 |
| 660 |
|
|
CHIS-HA H1 |
| 661 |
|
|
CHID-N N |
| 662 |
|
|
CHID-CA CT |
| 663 |
|
|
CHID-C C |
| 664 |
|
|
CHID-HN H |
| 665 |
|
|
CHID-OXT O2 |
| 666 |
|
|
CHID-HA H1 |
| 667 |
|
|
CHIE-N N |
| 668 |
|
|
CHIE-CA CT |
| 669 |
|
|
CHIE-C C |
| 670 |
|
|
CHIE-HN H |
| 671 |
|
|
CHIE-OXT O2 |
| 672 |
|
|
CHIE-HA H1 |
| 673 |
|
|
CASP-N N |
| 674 |
|
|
CASP-CA CT |
| 675 |
|
|
CASP-C C |
| 676 |
|
|
CASP-HN H |
| 677 |
|
|
CASP-OXT O2 |
| 678 |
|
|
CASP-HA H1 |
| 679 |
|
|
CASN-N N |
| 680 |
|
|
CASN-CA CT |
| 681 |
|
|
CASN-C C |
| 682 |
|
|
CASN-HN H |
| 683 |
|
|
CASN-OXT O2 |
| 684 |
|
|
CASN-HA H1 |
| 685 |
|
|
CGLU-N N |
| 686 |
|
|
CGLU-CA CT |
| 687 |
|
|
CGLU-C C |
| 688 |
|
|
CGLU-HN H |
| 689 |
|
|
CGLU-OXT O2 |
| 690 |
|
|
CGLU-HA H1 |
| 691 |
|
|
CGLN-N N |
| 692 |
|
|
CGLN-CA CT |
| 693 |
|
|
CGLN-C C |
| 694 |
|
|
CGLN-HN H |
| 695 |
|
|
CGLN-OXT O2 |
| 696 |
|
|
CGLN-HA H1 |
| 697 |
|
|
CMET-N N |
| 698 |
|
|
CMET-CA CT |
| 699 |
|
|
CMET-C C |
| 700 |
|
|
CMET-HN H |
| 701 |
|
|
CMET-OXT O2 |
| 702 |
|
|
CMET-HA H1 |
| 703 |
|
|
CLYS-N N |
| 704 |
|
|
CLYS-CA CT |
| 705 |
|
|
CLYS-C C |
| 706 |
|
|
CLYS-HN H |
| 707 |
|
|
CLYS-OXT O2 |
| 708 |
|
|
CLYS-HA H1 |
| 709 |
|
|
CARG-N N |
| 710 |
|
|
CARG-CA CT |
| 711 |
|
|
CARG-C C |
| 712 |
|
|
CARG-HN H |
| 713 |
|
|
CARG-OXT O2 |
| 714 |
|
|
CARG-HA H1 |
| 715 |
|
|
CORN-N N |
| 716 |
|
|
CORN-CA CT |
| 717 |
|
|
CORN-C C |
| 718 |
|
|
CORN-HN H |
| 719 |
|
|
CORN-OXT O2 |
| 720 |
|
|
CORN-HA H1 |
| 721 |
|
|
CAIB-N N |
| 722 |
|
|
CAIB-CA CT |
| 723 |
|
|
CAIB-C C |
| 724 |
|
|
CAIB-HN H |
| 725 |
|
|
CAIB-OXT O2 |
| 726 |
|
|
RA-O5' OS |
| 727 |
|
|
RA-C5' CT |
| 728 |
|
|
RA-H5'1 H1 |
| 729 |
|
|
RA-H5'2 H1 |
| 730 |
|
|
RA-C4' CT |
| 731 |
|
|
RA-H4' H1 |
| 732 |
|
|
RA-O4' OS |
| 733 |
|
|
RA-C1' CT |
| 734 |
|
|
RA-H1' H2 |
| 735 |
|
|
RA-C3' CT |
| 736 |
|
|
RA-H3' H1 |
| 737 |
|
|
RA-C2' CT |
| 738 |
|
|
RA-H2'1 H1 |
| 739 |
|
|
RA-O2' OH |
| 740 |
|
|
RA-HO'2 HO |
| 741 |
|
|
RA-O3' OS |
| 742 |
|
|
RA-N9 N* |
| 743 |
|
|
RA-C4 CB |
| 744 |
|
|
RA-C5 CB |
| 745 |
|
|
RA-N7 NB |
| 746 |
|
|
RA-C8 CK |
| 747 |
|
|
RA-N3 NC |
| 748 |
|
|
RA-C2 CQ |
| 749 |
|
|
RA-N1 NC |
| 750 |
|
|
RA-C6 CA |
| 751 |
|
|
RA-H2 H5 |
| 752 |
|
|
RA-N6 N2 |
| 753 |
|
|
RA-H61 H |
| 754 |
|
|
RA-H62 H |
| 755 |
|
|
RA-H8 H5 |
| 756 |
|
|
RG-O5' OS |
| 757 |
|
|
RG-C5' CT |
| 758 |
|
|
RG-H5'1 H1 |
| 759 |
|
|
RG-H5'2 H1 |
| 760 |
|
|
RG-C4' CT |
| 761 |
|
|
RG-H4' H1 |
| 762 |
|
|
RG-O4' OS |
| 763 |
|
|
RG-C1' CT |
| 764 |
|
|
RG-H1' H2 |
| 765 |
|
|
RG-C3' CT |
| 766 |
|
|
RG-H3' H1 |
| 767 |
|
|
RG-C2' CT |
| 768 |
|
|
RG-H2'1 H1 |
| 769 |
|
|
RG-O2' OH |
| 770 |
|
|
RG-HO'2 HO |
| 771 |
|
|
RG-O3' OS |
| 772 |
|
|
RG-N9 N* |
| 773 |
|
|
RG-C4 CB |
| 774 |
|
|
RG-C5 CB |
| 775 |
|
|
RG-N7 NB |
| 776 |
|
|
RG-C8 CK |
| 777 |
|
|
RG-N3 NC |
| 778 |
|
|
RG-C2 CA |
| 779 |
|
|
RG-N1 NA |
| 780 |
|
|
RG-C6 C |
| 781 |
|
|
RG-H1 H |
| 782 |
|
|
RG-N2 N2 |
| 783 |
|
|
RG-H21 H |
| 784 |
|
|
RG-H22 H |
| 785 |
|
|
RG-O6 O |
| 786 |
|
|
RG-H8 H5 |
| 787 |
|
|
RC-O5' OS |
| 788 |
|
|
RC-C5' CT |
| 789 |
|
|
RC-H5'1 H1 |
| 790 |
|
|
RC-H5'2 H1 |
| 791 |
|
|
RC-C4' CT |
| 792 |
|
|
RC-H4' H1 |
| 793 |
|
|
RC-O4' OS |
| 794 |
|
|
RC-C1' CT |
| 795 |
|
|
RC-H1' H2 |
| 796 |
|
|
RC-C3' CT |
| 797 |
|
|
RC-H3' H1 |
| 798 |
|
|
RC-C2' CT |
| 799 |
|
|
RC-H2'1 H1 |
| 800 |
|
|
RC-O2' OH |
| 801 |
|
|
RC-HO'2 HO |
| 802 |
|
|
RC-O3' OS |
| 803 |
|
|
RC-N1 N* |
| 804 |
|
|
RC-C2 C |
| 805 |
|
|
RC-N3 NC |
| 806 |
|
|
RC-C4 CA |
| 807 |
|
|
RC-C5 CM |
| 808 |
|
|
RC-C6 CM |
| 809 |
|
|
RC-O2 O |
| 810 |
|
|
RC-N4 N2 |
| 811 |
|
|
RC-H41 H |
| 812 |
|
|
RC-H42 H |
| 813 |
|
|
RC-H5 HA |
| 814 |
|
|
RC-H6 H4 |
| 815 |
|
|
RU-O5' OS |
| 816 |
|
|
RU-C5' CT |
| 817 |
|
|
RU-H5'1 H1 |
| 818 |
|
|
RU-H5'2 H1 |
| 819 |
|
|
RU-C4' CT |
| 820 |
|
|
RU-H4' H1 |
| 821 |
|
|
RU-O4' OS |
| 822 |
|
|
RU-C1' CT |
| 823 |
|
|
RU-H1' H2 |
| 824 |
|
|
RU-C3' CT |
| 825 |
|
|
RU-H3' H1 |
| 826 |
|
|
RU-C2' CT |
| 827 |
|
|
RU-H2'1 H1 |
| 828 |
|
|
RU-O2' OH |
| 829 |
|
|
RU-HO'2 HO |
| 830 |
|
|
RU-O3' OS |
| 831 |
|
|
RU-N1 N* |
| 832 |
|
|
RU-C2 C |
| 833 |
|
|
RU-N3 NA |
| 834 |
|
|
RU-C4 C |
| 835 |
|
|
RU-C5 CM |
| 836 |
|
|
RU-C6 CM |
| 837 |
|
|
RU-O2 O |
| 838 |
|
|
RU-H3 H |
| 839 |
|
|
RU-O4 O |
| 840 |
|
|
RU-H5 HA |
| 841 |
|
|
RU-H6 H4 |
| 842 |
|
|
DA-O5' OS |
| 843 |
|
|
DA-C5' CT |
| 844 |
|
|
DA-H5'1 H1 |
| 845 |
|
|
DA-H5'2 H1 |
| 846 |
|
|
DA-C4' CT |
| 847 |
|
|
DA-H4' H1 |
| 848 |
|
|
DA-O4' OS |
| 849 |
|
|
DA-C1' CT |
| 850 |
|
|
DA-H1' H2 |
| 851 |
|
|
DA-C3' CT |
| 852 |
|
|
DA-H3' H1 |
| 853 |
|
|
DA-C2' CT |
| 854 |
|
|
DA-H2'1 HC |
| 855 |
|
|
DA-H2'2 HC |
| 856 |
|
|
DA-O3' OS |
| 857 |
|
|
DA-N9 N* |
| 858 |
|
|
DA-C4 CB |
| 859 |
|
|
DA-C5 CB |
| 860 |
|
|
DA-N7 NB |
| 861 |
|
|
DA-C8 CK |
| 862 |
|
|
DA-N3 NC |
| 863 |
|
|
DA-C2 CQ |
| 864 |
|
|
DA-N1 NC |
| 865 |
|
|
DA-C6 CA |
| 866 |
|
|
DA-H2 H5 |
| 867 |
|
|
DA-N6 N2 |
| 868 |
|
|
DA-H61 H |
| 869 |
|
|
DA-H62 H |
| 870 |
|
|
DA-H8 H5 |
| 871 |
|
|
DG-O5' OS |
| 872 |
|
|
DG-C5' CT |
| 873 |
|
|
DG-H5'1 H1 |
| 874 |
|
|
DG-H5'2 H1 |
| 875 |
|
|
DG-C4' CT |
| 876 |
|
|
DG-H4' H1 |
| 877 |
|
|
DG-O4' OS |
| 878 |
|
|
DG-C1' CT |
| 879 |
|
|
DG-H1' H2 |
| 880 |
|
|
DG-C3' CT |
| 881 |
|
|
DG-H3' H1 |
| 882 |
|
|
DG-C2' CT |
| 883 |
|
|
DG-H2'1 HC |
| 884 |
|
|
DG-H2'2 HC |
| 885 |
|
|
DG-O3' OS |
| 886 |
|
|
DG-N9 N* |
| 887 |
|
|
DG-C4 CB |
| 888 |
|
|
DG-C5 CB |
| 889 |
|
|
DG-N7 NB |
| 890 |
|
|
DG-C8 CK |
| 891 |
|
|
DG-N3 NC |
| 892 |
|
|
DG-C2 CA |
| 893 |
|
|
DG-N1 NA |
| 894 |
|
|
DG-C6 C |
| 895 |
|
|
DG-H1 H |
| 896 |
|
|
DG-N2 N2 |
| 897 |
|
|
DG-H21 H |
| 898 |
|
|
DG-H22 H |
| 899 |
|
|
DG-O6 O |
| 900 |
|
|
DG-H8 H5 |
| 901 |
|
|
DC-O5' OS |
| 902 |
|
|
DC-C5' CT |
| 903 |
|
|
DC-H5'1 H1 |
| 904 |
|
|
DC-H5'2 H1 |
| 905 |
|
|
DC-C4' CT |
| 906 |
|
|
DC-H4' H1 |
| 907 |
|
|
DC-O4' OS |
| 908 |
|
|
DC-C1' CT |
| 909 |
|
|
DC-H1' H2 |
| 910 |
|
|
DC-C3' CT |
| 911 |
|
|
DC-H3' H1 |
| 912 |
|
|
DC-C2' CT |
| 913 |
|
|
DC-H2'1 HC |
| 914 |
|
|
DC-H2'2 HC |
| 915 |
|
|
DC-O3' OS |
| 916 |
|
|
DC-N1 N* |
| 917 |
|
|
DC-C2 C |
| 918 |
|
|
DC-N3 NC |
| 919 |
|
|
DC-C4 CA |
| 920 |
|
|
DC-C5 CM |
| 921 |
|
|
DC-C6 CM |
| 922 |
|
|
DC-O2 O |
| 923 |
|
|
DC-N4 N2 |
| 924 |
|
|
DC-H41 H |
| 925 |
|
|
DC-H42 H |
| 926 |
|
|
DC-H5 HA |
| 927 |
|
|
DC-H6 H4 |
| 928 |
|
|
DT-O5' OS |
| 929 |
|
|
DT-C5' CT |
| 930 |
|
|
DT-H5'1 H1 |
| 931 |
|
|
DT-H5'2 H1 |
| 932 |
|
|
DT-C4' CT |
| 933 |
|
|
DT-H4' H1 |
| 934 |
|
|
DT-O4' OS |
| 935 |
|
|
DT-C1' CT |
| 936 |
|
|
DT-H1' H2 |
| 937 |
|
|
DT-C3' CT |
| 938 |
|
|
DT-H3' H1 |
| 939 |
|
|
DT-C2' CT |
| 940 |
|
|
DT-H2'1 HC |
| 941 |
|
|
DT-H2'2 HC |
| 942 |
|
|
DT-O3' OS |
| 943 |
|
|
DT-N1 N* |
| 944 |
|
|
DT-C2 C |
| 945 |
|
|
DT-N3 NA |
| 946 |
|
|
DT-C4 C |
| 947 |
|
|
DT-C5 CM |
| 948 |
|
|
DT-C6 CM |
| 949 |
|
|
DT-O2 O |
| 950 |
|
|
DT-H3 H |
| 951 |
|
|
DT-O4 O |
| 952 |
|
|
DT-C7 CT |
| 953 |
|
|
DT-H7 HC |
| 954 |
|
|
DT-H6 H4 |
| 955 |
gezelter |
1278 |
R-Phosphodiester-P P |
| 956 |
|
|
R-Phosphodiester-O O2 |
| 957 |
gezelter |
1270 |
R5H-O5' OH |
| 958 |
|
|
R5H-H5T HO |
| 959 |
|
|
R5P-O5' OS |
| 960 |
|
|
R5P-P P |
| 961 |
|
|
R5P-OP O2 |
| 962 |
|
|
R3H-O3' OH |
| 963 |
|
|
R3H-H3T HO |
| 964 |
|
|
R3P-O3' OS |
| 965 |
|
|
R3P-P P |
| 966 |
|
|
R3P-OP O2 |
| 967 |
gezelter |
1278 |
D-Phosphodiester-P P |
| 968 |
|
|
D-Phosphodiester-O O2 |
| 969 |
gezelter |
1270 |
D5H-O5' OH |
| 970 |
|
|
D5H-H5T HO |
| 971 |
|
|
D5P-O5' OS |
| 972 |
|
|
D5P-P P |
| 973 |
|
|
D5P-OP O2 |
| 974 |
|
|
D3H-O3' OH |
| 975 |
|
|
D3H-H3T HO |
| 976 |
|
|
D3P-O3' OS |
| 977 |
|
|
D3P-P P |
| 978 |
|
|
D3P-OP O2 |
| 979 |
gezelter |
1278 |
TIP3P-O OW |
| 980 |
|
|
TIP3P-H HW |
| 981 |
gezelter |
1363 |
O_TIP3P OW |
| 982 |
|
|
O_TIP4P OW |
| 983 |
|
|
O_TIP4P-Ew OW |
| 984 |
|
|
O_TIP5P OW |
| 985 |
|
|
O_TIP5P-E OW |
| 986 |
|
|
O_SPCE OW |
| 987 |
|
|
O_SPC OW |
| 988 |
|
|
H_TIP3P HW |
| 989 |
|
|
H_TIP4P HW |
| 990 |
|
|
H_TIP4P-Ew HW |
| 991 |
|
|
H_TIP5P HW |
| 992 |
|
|
H_SPCE HW |
| 993 |
|
|
H_SPC HW |
| 994 |
|
|
EP_TIP4P EP |
| 995 |
|
|
EP_TIP4P-Ew EP |
| 996 |
|
|
EP_TIP5P EP |
| 997 |
gezelter |
1270 |
end AtomTypes |
| 998 |
|
|
|
| 999 |
|
|
|
| 1000 |
|
|
begin ChargeAtomTypes |
| 1001 |
|
|
//name charge |
| 1002 |
gezelter |
1563 |
HO 0.435 |
| 1003 |
|
|
OH -0.7 |
| 1004 |
gezelter |
1418 |
O2 -0.5 |
| 1005 |
|
|
C 0.55 |
| 1006 |
gezelter |
1270 |
GLY-N -0.4157 |
| 1007 |
|
|
GLY-CA -0.0252 |
| 1008 |
|
|
GLY-C 0.5973 |
| 1009 |
|
|
GLY-HN 0.2719 |
| 1010 |
|
|
GLY-O -0.5679 |
| 1011 |
|
|
GLY-HA 0.0698 |
| 1012 |
|
|
ALA-N -0.4157 |
| 1013 |
|
|
ALA-CA 0.0337 |
| 1014 |
|
|
ALA-C 0.5973 |
| 1015 |
|
|
ALA-HN 0.2719 |
| 1016 |
|
|
ALA-O -0.5679 |
| 1017 |
|
|
ALA-HA 0.0823 |
| 1018 |
|
|
ALA-CB -0.1825 |
| 1019 |
|
|
ALA-HB 0.0603 |
| 1020 |
|
|
VAL-N -0.4157 |
| 1021 |
|
|
VAL-CA -0.0875 |
| 1022 |
|
|
VAL-C 0.5973 |
| 1023 |
|
|
VAL-HN 0.2719 |
| 1024 |
|
|
VAL-O -0.5679 |
| 1025 |
|
|
VAL-HA 0.0969 |
| 1026 |
|
|
VAL-CB 0.2985 |
| 1027 |
|
|
VAL-HB -0.0297 |
| 1028 |
cli2 |
1289 |
VAL-CG -0.3192 |
| 1029 |
|
|
VAL-HG 0.0791 |
| 1030 |
gezelter |
1270 |
LEU-N -0.4157 |
| 1031 |
|
|
LEU-CA -0.0518 |
| 1032 |
|
|
LEU-C 0.5973 |
| 1033 |
|
|
LEU-HN 0.2719 |
| 1034 |
|
|
LEU-O -0.5679 |
| 1035 |
|
|
LEU-HA 0.0922 |
| 1036 |
|
|
LEU-CB -0.1102 |
| 1037 |
|
|
LEU-HB 0.0457 |
| 1038 |
|
|
LEU-CG 0.3531 |
| 1039 |
|
|
LEU-HG -0.0361 |
| 1040 |
cli2 |
1289 |
LEU-CD -0.4121 |
| 1041 |
|
|
LEU-HD 0.1000 |
| 1042 |
gezelter |
1270 |
ILE-N -0.4157 |
| 1043 |
|
|
ILE-CA -0.0597 |
| 1044 |
|
|
ILE-C 0.5973 |
| 1045 |
|
|
ILE-HN 0.2719 |
| 1046 |
|
|
ILE-O -0.5679 |
| 1047 |
|
|
ILE-HA 0.0869 |
| 1048 |
|
|
ILE-CB 0.1303 |
| 1049 |
|
|
ILE-HB 0.0187 |
| 1050 |
|
|
ILE-CG1 -0.0430 |
| 1051 |
|
|
ILE-HG1 0.0236 |
| 1052 |
|
|
ILE-CG2 -0.3204 |
| 1053 |
|
|
ILE-HG2 0.0882 |
| 1054 |
|
|
ILE-CD -0.0660 |
| 1055 |
|
|
ILE-HD 0.0186 |
| 1056 |
|
|
SER-N -0.4157 |
| 1057 |
|
|
SER-CA -0.0249 |
| 1058 |
|
|
SER-C 0.5973 |
| 1059 |
|
|
SER-HN 0.2719 |
| 1060 |
|
|
SER-O -0.5679 |
| 1061 |
|
|
SER-HA 0.0843 |
| 1062 |
|
|
SER-CB 0.2117 |
| 1063 |
|
|
SER-HB 0.0352 |
| 1064 |
|
|
SER-OG -0.6546 |
| 1065 |
|
|
SER-HG 0.4275 |
| 1066 |
|
|
THR-N -0.4157 |
| 1067 |
|
|
THR-CA -0.0389 |
| 1068 |
|
|
THR-C 0.5973 |
| 1069 |
|
|
THR-HN 0.2719 |
| 1070 |
|
|
THR-O -0.5679 |
| 1071 |
|
|
THR-HA 0.1007 |
| 1072 |
|
|
THR-CB 0.3654 |
| 1073 |
|
|
THR-HB 0.0043 |
| 1074 |
|
|
THR-OG1 -0.6761 |
| 1075 |
|
|
THR-HG1 0.4102 |
| 1076 |
|
|
THR-CG2 -0.2438 |
| 1077 |
|
|
THR-HG2 0.0642 |
| 1078 |
|
|
CYS-N -0.4157 |
| 1079 |
|
|
CYS-CA 0.0213 |
| 1080 |
|
|
CYS-C 0.5973 |
| 1081 |
|
|
CYS-HN 0.2719 |
| 1082 |
|
|
CYS-O -0.5679 |
| 1083 |
|
|
CYS-HA 0.1124 |
| 1084 |
|
|
CYS-CB -0.1231 |
| 1085 |
|
|
CYS-HB 0.1112 |
| 1086 |
|
|
CYS-SG -0.3119 |
| 1087 |
|
|
CYS-HG 0.1933 |
| 1088 |
|
|
CYX-N -0.4157 |
| 1089 |
|
|
CYX-CA 0.0429 |
| 1090 |
|
|
CYX-C 0.5973 |
| 1091 |
|
|
CYX-HN 0.2719 |
| 1092 |
|
|
CYX-O -0.5679 |
| 1093 |
|
|
CYX-HA 0.0766 |
| 1094 |
|
|
CYX-CB -0.0790 |
| 1095 |
|
|
CYX-HB 0.0910 |
| 1096 |
|
|
CYX-SG -0.1081 |
| 1097 |
|
|
PRO-N -0.2548 |
| 1098 |
|
|
PRO-CA -0.0266 |
| 1099 |
|
|
PRO-C 0.5896 |
| 1100 |
|
|
PRO-O -0.5748 |
| 1101 |
|
|
PRO-HA 0.0641 |
| 1102 |
|
|
PRO-CB -0.0070 |
| 1103 |
|
|
PRO-HB 0.0253 |
| 1104 |
|
|
PRO-CG 0.0189 |
| 1105 |
|
|
PRO-HG 0.0213 |
| 1106 |
|
|
PRO-CD 0.0192 |
| 1107 |
|
|
PRO-HD 0.0391 |
| 1108 |
|
|
PHE-N -0.4157 |
| 1109 |
|
|
PHE-CA -0.0024 |
| 1110 |
|
|
PHE-C 0.5973 |
| 1111 |
|
|
PHE-HN 0.2719 |
| 1112 |
|
|
PHE-O -0.5679 |
| 1113 |
|
|
PHE-HA 0.0978 |
| 1114 |
|
|
PHE-CB -0.0343 |
| 1115 |
|
|
PHE-HB 0.0295 |
| 1116 |
|
|
PHE-CG 0.0118 |
| 1117 |
|
|
PHE-CD -0.1256 |
| 1118 |
|
|
PHE-HD 0.1330 |
| 1119 |
|
|
PHE-CE -0.1704 |
| 1120 |
|
|
PHE-HE 0.1430 |
| 1121 |
|
|
PHE-CZ -0.1072 |
| 1122 |
|
|
PHE-HZ 0.1297 |
| 1123 |
|
|
TYR-N -0.4157 |
| 1124 |
|
|
TYR-CA -0.0014 |
| 1125 |
|
|
TYR-C 0.5973 |
| 1126 |
|
|
TYR-HN 0.2719 |
| 1127 |
|
|
TYR-O -0.5679 |
| 1128 |
|
|
TYR-HA 0.0876 |
| 1129 |
|
|
TYR-CB -0.0152 |
| 1130 |
|
|
TYR-HB 0.0295 |
| 1131 |
|
|
TYR-CG -0.0011 |
| 1132 |
|
|
TYR-CD -0.1906 |
| 1133 |
|
|
TYR-HD 0.1699 |
| 1134 |
|
|
TYR-CE -0.2341 |
| 1135 |
|
|
TYR-HE 0.1656 |
| 1136 |
|
|
TYR-CZ 0.3226 |
| 1137 |
|
|
TYR-OH -0.5579 |
| 1138 |
cli2 |
1289 |
TYR-HO 0.3992 |
| 1139 |
gezelter |
1270 |
TRP-N -0.4157 |
| 1140 |
|
|
TRP-CA -0.0275 |
| 1141 |
|
|
TRP-C 0.5973 |
| 1142 |
|
|
TRP-HN 0.2719 |
| 1143 |
|
|
TRP-O -0.5679 |
| 1144 |
|
|
TRP-HA 0.1123 |
| 1145 |
|
|
TRP-CB -0.0050 |
| 1146 |
|
|
TRP-HB 0.0339 |
| 1147 |
|
|
TRP-CG -0.1415 |
| 1148 |
|
|
TRP-CD1 -0.1638 |
| 1149 |
|
|
TRP-HD1 0.2062 |
| 1150 |
|
|
TRP-CD2 0.1243 |
| 1151 |
|
|
TRP-NE1 -0.3418 |
| 1152 |
|
|
TRP-HE1 0.3412 |
| 1153 |
|
|
TRP-CE2 0.1380 |
| 1154 |
|
|
TRP-CE3 -0.2387 |
| 1155 |
|
|
TRP-HE3 0.1700 |
| 1156 |
|
|
TRP-CZ2 -0.2601 |
| 1157 |
|
|
TRP-HZ2 0.1572 |
| 1158 |
|
|
TRP-CZ3 -0.1972 |
| 1159 |
|
|
TRP-HZ3 0.1447 |
| 1160 |
|
|
TRP-CH2 -0.1134 |
| 1161 |
|
|
TRP-HH2 0.1417 |
| 1162 |
|
|
HIS-N -0.3479 |
| 1163 |
|
|
HIS-CA -0.1354 |
| 1164 |
|
|
HIS-C 0.7341 |
| 1165 |
|
|
HIS-HN 0.2747 |
| 1166 |
|
|
HIS-O -0.5894 |
| 1167 |
|
|
HIS-HA 0.1212 |
| 1168 |
|
|
HIS-CB -0.0414 |
| 1169 |
|
|
HIS-HB 0.0810 |
| 1170 |
|
|
HIS-CG -0.0012 |
| 1171 |
|
|
HIS-ND1 -0.1513 |
| 1172 |
|
|
HIS-HD1 0.3866 |
| 1173 |
|
|
HIS-CD2 -0.1141 |
| 1174 |
|
|
HIS-HD2 0.2317 |
| 1175 |
|
|
HIS-CE1 -0.0170 |
| 1176 |
|
|
HIS-HE1 0.2681 |
| 1177 |
|
|
HIS-NE2 -0.1718 |
| 1178 |
|
|
HIS-HE2 0.3911 |
| 1179 |
|
|
HID-N -0.4157 |
| 1180 |
|
|
HID-CA 0.0188 |
| 1181 |
|
|
HID-C 0.5973 |
| 1182 |
|
|
HID-HN 0.2719 |
| 1183 |
|
|
HID-O -0.5679 |
| 1184 |
|
|
HID-HA 0.0881 |
| 1185 |
|
|
HID-CB -0.0462 |
| 1186 |
|
|
HID-HB 0.0402 |
| 1187 |
|
|
HID-CG -0.0266 |
| 1188 |
|
|
HID-ND1 -0.3811 |
| 1189 |
|
|
HID-HD1 0.3649 |
| 1190 |
|
|
HID-CD2 0.1292 |
| 1191 |
|
|
HID-HD2 0.1147 |
| 1192 |
|
|
HID-CE1 0.2057 |
| 1193 |
|
|
HID-HE1 0.1392 |
| 1194 |
|
|
HID-NE2 -0.5727 |
| 1195 |
|
|
HIE-N -0.4157 |
| 1196 |
|
|
HIE-CA -0.0581 |
| 1197 |
|
|
HIE-C 0.5973 |
| 1198 |
|
|
HIE-HN 0.2719 |
| 1199 |
|
|
HIE-O -0.5679 |
| 1200 |
|
|
HIE-HA 0.1360 |
| 1201 |
|
|
HIE-CB -0.0074 |
| 1202 |
|
|
HIE-HB 0.0367 |
| 1203 |
|
|
HIE-CG 0.1868 |
| 1204 |
|
|
HIE-ND1 -0.5432 |
| 1205 |
|
|
HIE-CD2 -0.2207 |
| 1206 |
|
|
HIE-HD2 0.1862 |
| 1207 |
|
|
HIE-CE1 0.1635 |
| 1208 |
|
|
HIE-HE1 0.1435 |
| 1209 |
|
|
HIE-NE2 -0.2795 |
| 1210 |
|
|
HIE-HE2 0.3339 |
| 1211 |
|
|
ASP-N -0.5163 |
| 1212 |
|
|
ASP-CA 0.0381 |
| 1213 |
|
|
ASP-C 0.5366 |
| 1214 |
|
|
ASP-HN 0.2936 |
| 1215 |
|
|
ASP-O -0.5819 |
| 1216 |
|
|
ASP-HA 0.0880 |
| 1217 |
|
|
ASP-CB -0.0303 |
| 1218 |
|
|
ASP-HB -0.0122 |
| 1219 |
|
|
ASP-CG 0.7994 |
| 1220 |
|
|
ASP-OD -0.8014 |
| 1221 |
|
|
ASN-N -0.4157 |
| 1222 |
|
|
ASN-CA 0.0143 |
| 1223 |
|
|
ASN-C 0.5973 |
| 1224 |
|
|
ASN-HN 0.2719 |
| 1225 |
|
|
ASN-O -0.5679 |
| 1226 |
|
|
ASN-HA 0.1048 |
| 1227 |
|
|
ASN-CB -0.2041 |
| 1228 |
|
|
ASN-HB 0.0797 |
| 1229 |
|
|
ASN-CG 0.7130 |
| 1230 |
|
|
ASN-OD1 -0.5931 |
| 1231 |
|
|
ASN-ND2 -0.9191 |
| 1232 |
|
|
ASN-HD2 0.4196 |
| 1233 |
|
|
GLU-N -0.5163 |
| 1234 |
|
|
GLU-CA 0.0397 |
| 1235 |
|
|
GLU-C 0.5366 |
| 1236 |
|
|
GLU-HN 0.2936 |
| 1237 |
|
|
GLU-O -0.5819 |
| 1238 |
|
|
GLU-HA 0.1105 |
| 1239 |
|
|
GLU-CB 0.0560 |
| 1240 |
|
|
GLU-HB -0.0173 |
| 1241 |
|
|
GLU-CG 0.0136 |
| 1242 |
|
|
GLU-HG -0.0425 |
| 1243 |
|
|
GLU-CD 0.8054 |
| 1244 |
|
|
GLU-OE -0.8188 |
| 1245 |
|
|
GLN-N -0.4157 |
| 1246 |
|
|
GLN-CA -0.0031 |
| 1247 |
|
|
GLN-C 0.5973 |
| 1248 |
|
|
GLN-HN 0.2719 |
| 1249 |
|
|
GLN-O -0.5679 |
| 1250 |
|
|
GLN-HA 0.0850 |
| 1251 |
|
|
GLN-CB -0.0036 |
| 1252 |
|
|
GLN-HB 0.0171 |
| 1253 |
|
|
GLN-CG -0.0645 |
| 1254 |
|
|
GLN-HG 0.0352 |
| 1255 |
|
|
GLN-CD 0.6951 |
| 1256 |
|
|
GLN-OE1 -0.6086 |
| 1257 |
|
|
GLN-NE2 -0.9407 |
| 1258 |
|
|
GLN-HE2 0.4251 |
| 1259 |
|
|
MET-N -0.4157 |
| 1260 |
|
|
MET-CA -0.0237 |
| 1261 |
|
|
MET-C 0.5973 |
| 1262 |
|
|
MET-HN 0.2719 |
| 1263 |
|
|
MET-O -0.5679 |
| 1264 |
|
|
MET-HA 0.0880 |
| 1265 |
|
|
MET-CB 0.0342 |
| 1266 |
|
|
MET-HB 0.0241 |
| 1267 |
|
|
MET-CG 0.0018 |
| 1268 |
|
|
MET-HG 0.0440 |
| 1269 |
|
|
MET-SD -0.2737 |
| 1270 |
|
|
MET-CE -0.0536 |
| 1271 |
|
|
MET-HE 0.0684 |
| 1272 |
|
|
LYS-N -0.3479 |
| 1273 |
|
|
LYS-CA -0.2400 |
| 1274 |
|
|
LYS-C 0.7341 |
| 1275 |
|
|
LYS-HN 0.2747 |
| 1276 |
|
|
LYS-O -0.5894 |
| 1277 |
|
|
LYS-HA 0.1426 |
| 1278 |
|
|
LYS-CB -0.0094 |
| 1279 |
|
|
LYS-HB 0.0362 |
| 1280 |
|
|
LYS-CG 0.0187 |
| 1281 |
|
|
LYS-HG 0.0103 |
| 1282 |
|
|
LYS-CD -0.0479 |
| 1283 |
|
|
LYS-HD 0.0621 |
| 1284 |
|
|
LYS-CE -0.0143 |
| 1285 |
|
|
LYS-HE 0.1135 |
| 1286 |
|
|
LYS-NZ -0.3854 |
| 1287 |
|
|
LYS-HZ 0.3400 |
| 1288 |
|
|
ARG-N -0.3479 |
| 1289 |
|
|
ARG-CA -0.2637 |
| 1290 |
|
|
ARG-C 0.7341 |
| 1291 |
|
|
ARG-HN 0.2747 |
| 1292 |
|
|
ARG-O -0.5894 |
| 1293 |
|
|
ARG-HA 0.1560 |
| 1294 |
|
|
ARG-CB -0.0007 |
| 1295 |
|
|
ARG-HB 0.0327 |
| 1296 |
|
|
ARG-CG 0.0390 |
| 1297 |
|
|
ARG-HG 0.0285 |
| 1298 |
|
|
ARG-CD 0.0486 |
| 1299 |
|
|
ARG-HD 0.0687 |
| 1300 |
|
|
ARG-NE -0.5295 |
| 1301 |
|
|
ARG-HE 0.3456 |
| 1302 |
|
|
ARG-CZ 0.8076 |
| 1303 |
|
|
ARG-NH -0.8627 |
| 1304 |
|
|
ARG-HH 0.4478 |
| 1305 |
|
|
ORN-N -0.3479 |
| 1306 |
|
|
ORN-CA -0.2400 |
| 1307 |
|
|
ORN-C 0.7341 |
| 1308 |
|
|
ORN-HN 0.2747 |
| 1309 |
|
|
ORN-O -0.5894 |
| 1310 |
|
|
ORN-HA 0.1426 |
| 1311 |
|
|
ORN-CB 0.0099 |
| 1312 |
|
|
ORN-HB 0.0362 |
| 1313 |
|
|
ORN-CG -0.0279 |
| 1314 |
|
|
ORN-HG 0.0621 |
| 1315 |
|
|
ORN-CD -0.0143 |
| 1316 |
|
|
ORN-HD 0.1135 |
| 1317 |
|
|
ORN-NE -0.3854 |
| 1318 |
|
|
ORN-HE 0.3400 |
| 1319 |
|
|
MAA-N -0.4157 |
| 1320 |
|
|
MAA-CA 0.1032 |
| 1321 |
|
|
MAA-C 0.5973 |
| 1322 |
|
|
MAA-HN 0.2719 |
| 1323 |
|
|
MAA-O -0.5679 |
| 1324 |
|
|
MAA-CB -0.2503 |
| 1325 |
|
|
MAA-HB 0.0853 |
| 1326 |
|
|
PCA-N -0.4157 |
| 1327 |
|
|
PCA-CA -0.0371 |
| 1328 |
|
|
PCA-C 0.5973 |
| 1329 |
|
|
PCA-HN 0.2719 |
| 1330 |
|
|
PCA-O -0.5679 |
| 1331 |
|
|
PCA-HA 0.0850 |
| 1332 |
|
|
PCA-CB -0.0036 |
| 1333 |
|
|
PCA-HB 0.0171 |
| 1334 |
|
|
PCA-CG -0.0645 |
| 1335 |
|
|
PCA-HG 0.0352 |
| 1336 |
|
|
PCA-CD 0.6000 |
| 1337 |
|
|
PCA-OE -0.5700 |
| 1338 |
|
|
FOR-C 0.5500 |
| 1339 |
|
|
FOR-H 0.0000 |
| 1340 |
|
|
FOR-O -0.5500 |
| 1341 |
|
|
ACE-CA -0.3662 |
| 1342 |
|
|
ACE-HA 0.1123 |
| 1343 |
|
|
ACE-C 0.5972 |
| 1344 |
|
|
ACE-O -0.5679 |
| 1345 |
gezelter |
1278 |
C-Term-N -0.8400 |
| 1346 |
|
|
C-Term-H 0.4200 |
| 1347 |
|
|
N-MeAmide-N -0.4157 |
| 1348 |
|
|
N-MeAmide-H 0.2719 |
| 1349 |
|
|
N-MeAmide-C -0.1490 |
| 1350 |
|
|
N-MeAmide-H1 0.0976 |
| 1351 |
gezelter |
1270 |
NGLY-N 0.2943 |
| 1352 |
|
|
NGLY-CA -0.0100 |
| 1353 |
|
|
NGLY-C 0.6163 |
| 1354 |
|
|
NGLY-HN 0.1642 |
| 1355 |
|
|
NGLY-O -0.5722 |
| 1356 |
|
|
NGLY-HA 0.0895 |
| 1357 |
|
|
NALA-N 0.1414 |
| 1358 |
|
|
NALA-CA 0.1281 |
| 1359 |
|
|
NALA-C 0.6163 |
| 1360 |
|
|
NALA-HN 0.1997 |
| 1361 |
|
|
NALA-O -0.5722 |
| 1362 |
|
|
NALA-HA 0.0889 |
| 1363 |
|
|
NVAL-N 0.0577 |
| 1364 |
|
|
NVAL-CA 0.0023 |
| 1365 |
|
|
NVAL-C 0.6163 |
| 1366 |
|
|
NVAL-HN 0.2272 |
| 1367 |
|
|
NVAL-O -0.5722 |
| 1368 |
|
|
NVAL-HA 0.1093 |
| 1369 |
|
|
NLEU-N 0.1010 |
| 1370 |
|
|
NLEU-CA 0.0343 |
| 1371 |
|
|
NLEU-C 0.6123 |
| 1372 |
|
|
NLEU-HN 0.2148 |
| 1373 |
|
|
NLEU-O -0.5713 |
| 1374 |
|
|
NLEU-HA 0.1053 |
| 1375 |
|
|
NILE-N 0.0311 |
| 1376 |
|
|
NILE-CA 0.0389 |
| 1377 |
|
|
NILE-C 0.6123 |
| 1378 |
|
|
NILE-HN 0.2329 |
| 1379 |
|
|
NILE-O -0.5713 |
| 1380 |
|
|
NILE-HA 0.1031 |
| 1381 |
|
|
NSER-N 0.1849 |
| 1382 |
|
|
NSER-CA 0.0684 |
| 1383 |
|
|
NSER-C 0.6163 |
| 1384 |
|
|
NSER-HN 0.1898 |
| 1385 |
|
|
NSER-O -0.5722 |
| 1386 |
|
|
NSER-HA 0.0782 |
| 1387 |
|
|
NTHR-N 0.1812 |
| 1388 |
|
|
NTHR-CA 0.0332 |
| 1389 |
|
|
NTHR-C 0.6163 |
| 1390 |
|
|
NTHR-HN 0.1934 |
| 1391 |
|
|
NTHR-O -0.5722 |
| 1392 |
|
|
NTHR-HA 0.1087 |
| 1393 |
|
|
NCYS-N 0.1325 |
| 1394 |
|
|
NCYS-CA 0.0978 |
| 1395 |
|
|
NCYS-C 0.6123 |
| 1396 |
|
|
NCYS-HN 0.2023 |
| 1397 |
|
|
NCYS-O -0.5713 |
| 1398 |
|
|
NCYS-HA 0.1411 |
| 1399 |
|
|
NCYX-N 0.2096 |
| 1400 |
|
|
NCYX-CA 0.1138 |
| 1401 |
|
|
NCYX-C 0.6163 |
| 1402 |
|
|
NCYX-HN 0.1815 |
| 1403 |
|
|
NCYX-O -0.5713 |
| 1404 |
|
|
NCYX-HA 0.0922 |
| 1405 |
|
|
NPRO-N -0.2020 |
| 1406 |
|
|
NPRO-CA 0.1589 |
| 1407 |
|
|
NPRO-C 0.5260 |
| 1408 |
|
|
NPRO-HN 0.3120 |
| 1409 |
|
|
NPRO-O -0.5000 |
| 1410 |
|
|
NPRO-HA 0.1000 |
| 1411 |
|
|
NPRO-CD -0.0120 |
| 1412 |
|
|
NPRO-HD 0.1000 |
| 1413 |
|
|
NPHE-N 0.1737 |
| 1414 |
|
|
NPHE-CA 0.0859 |
| 1415 |
|
|
NPHE-C 0.6123 |
| 1416 |
|
|
NPHE-HN 0.1921 |
| 1417 |
|
|
NPHE-O -0.5713 |
| 1418 |
|
|
NPHE-HA 0.1041 |
| 1419 |
|
|
NTYR-N 0.1940 |
| 1420 |
|
|
NTYR-CA 0.0766 |
| 1421 |
|
|
NTYR-C 0.6123 |
| 1422 |
|
|
NTYR-HN 0.1873 |
| 1423 |
|
|
NTYR-O -0.5713 |
| 1424 |
|
|
NTYR-HA 0.0983 |
| 1425 |
|
|
NTRP-N 0.1913 |
| 1426 |
|
|
NTRP-CA 0.0555 |
| 1427 |
|
|
NTRP-C 0.6123 |
| 1428 |
|
|
NTRP-HN 0.1888 |
| 1429 |
|
|
NTRP-O -0.5713 |
| 1430 |
|
|
NTRP-HA 0.1162 |
| 1431 |
|
|
NHIS-N 0.2560 |
| 1432 |
|
|
NHIS-CA 0.0653 |
| 1433 |
|
|
NHIS-C 0.7214 |
| 1434 |
|
|
NHIS-HN 0.1704 |
| 1435 |
|
|
NHIS-O -0.6013 |
| 1436 |
|
|
NHIS-HA 0.1047 |
| 1437 |
|
|
NHID-N 0.1542 |
| 1438 |
|
|
NHID-CA 0.1126 |
| 1439 |
|
|
NHID-C 0.6123 |
| 1440 |
|
|
NHID-HN 0.1963 |
| 1441 |
|
|
NHID-O -0.5713 |
| 1442 |
|
|
NHID-HA 0.0958 |
| 1443 |
|
|
NHIE-N 0.1472 |
| 1444 |
|
|
NHIE-CA 0.0325 |
| 1445 |
|
|
NHIE-C 0.6123 |
| 1446 |
|
|
NHIE-HN 0.2016 |
| 1447 |
|
|
NHIE-O -0.5713 |
| 1448 |
|
|
NHIE-HA 0.1380 |
| 1449 |
|
|
NASP-N 0.0782 |
| 1450 |
|
|
NASP-CA 0.0326 |
| 1451 |
|
|
NASP-C 0.5621 |
| 1452 |
|
|
NASP-HN 0.2200 |
| 1453 |
|
|
NASP-O -0.5889 |
| 1454 |
|
|
NASP-HA 0.1141 |
| 1455 |
|
|
NASN-N 0.1801 |
| 1456 |
|
|
NASN-CA 0.0811 |
| 1457 |
|
|
NASN-C 0.6163 |
| 1458 |
|
|
NASN-HN 0.1921 |
| 1459 |
|
|
NASN-O -0.5722 |
| 1460 |
|
|
NASN-HA 0.1231 |
| 1461 |
|
|
NGLU-N 0.0017 |
| 1462 |
|
|
NGLU-CA 0.0698 |
| 1463 |
|
|
NGLU-C 0.5621 |
| 1464 |
|
|
NGLU-HN 0.2391 |
| 1465 |
|
|
NGLU-O -0.5889 |
| 1466 |
|
|
NGLU-HA 0.1202 |
| 1467 |
cli2 |
1289 |
NGLN-N 0.1493 |
| 1468 |
|
|
NGLN-CA 0.0769 |
| 1469 |
|
|
NGLN-C 0.6123 |
| 1470 |
|
|
NGLN-HN 0.1996 |
| 1471 |
|
|
NGLN-O -0.5713 |
| 1472 |
|
|
NGLN-HA 0.1015 |
| 1473 |
gezelter |
1270 |
NMET-N 0.1592 |
| 1474 |
|
|
NMET-CA 0.0429 |
| 1475 |
|
|
NMET-C 0.6123 |
| 1476 |
|
|
NMET-HN 0.1984 |
| 1477 |
|
|
NMET-O -0.5713 |
| 1478 |
|
|
NMET-HA 0.1116 |
| 1479 |
|
|
NLYS-N 0.0966 |
| 1480 |
|
|
NLYS-CA -0.0101 |
| 1481 |
|
|
NLYS-C 0.7214 |
| 1482 |
|
|
NLYS-HN 0.2165 |
| 1483 |
|
|
NLYS-O -0.6013 |
| 1484 |
|
|
NLYS-HA 0.1180 |
| 1485 |
|
|
NARG-N 0.1305 |
| 1486 |
|
|
NARG-CA -0.0359 |
| 1487 |
|
|
NARG-C 0.7214 |
| 1488 |
|
|
NARG-HN 0.2083 |
| 1489 |
|
|
NARG-O -0.6013 |
| 1490 |
|
|
NARG-HA 0.1242 |
| 1491 |
|
|
NORN-N 0.0966 |
| 1492 |
|
|
NORN-CA -0.0101 |
| 1493 |
|
|
NORN-C 0.7214 |
| 1494 |
|
|
NORN-HN 0.2165 |
| 1495 |
|
|
NORN-O -0.6013 |
| 1496 |
|
|
NORN-HA 0.1180 |
| 1497 |
|
|
NAIB-N 0.1000 |
| 1498 |
|
|
NAIB-CA 0.2447 |
| 1499 |
|
|
NAIB-C 0.6163 |
| 1500 |
|
|
NAIB-HN 0.2000 |
| 1501 |
|
|
NAIB-O -0.5722 |
| 1502 |
|
|
CGLY-N -0.3821 |
| 1503 |
|
|
CGLY-CA -0.2493 |
| 1504 |
|
|
CGLY-C 0.7231 |
| 1505 |
|
|
CGLY-HN 0.2681 |
| 1506 |
|
|
CGLY-OXT -0.7855 |
| 1507 |
|
|
CGLY-HA 0.1056 |
| 1508 |
|
|
CALA-N -0.3821 |
| 1509 |
|
|
CALA-CA -0.1532 |
| 1510 |
|
|
CALA-C 0.7731 |
| 1511 |
|
|
CALA-HN 0.2681 |
| 1512 |
|
|
CALA-OXT -0.8055 |
| 1513 |
|
|
CALA-HA 0.1067 |
| 1514 |
|
|
CVAL-N -0.3821 |
| 1515 |
|
|
CVAL-CA -0.3352 |
| 1516 |
|
|
CVAL-C 0.8350 |
| 1517 |
|
|
CVAL-HN 0.2681 |
| 1518 |
|
|
CVAL-OXT -0.8173 |
| 1519 |
|
|
CVAL-HA 0.1438 |
| 1520 |
|
|
CLEU-N -0.3821 |
| 1521 |
|
|
CLEU-CA -0.2874 |
| 1522 |
|
|
CLEU-C 0.8326 |
| 1523 |
|
|
CLEU-HN 0.2681 |
| 1524 |
|
|
CLEU-OXT -0.8199 |
| 1525 |
|
|
CLEU-HA 0.1346 |
| 1526 |
|
|
CILE-N -0.3821 |
| 1527 |
|
|
CILE-CA -0.3070 |
| 1528 |
|
|
CILE-C 0.8343 |
| 1529 |
|
|
CILE-HN 0.2681 |
| 1530 |
|
|
CILE-OXT -0.8190 |
| 1531 |
|
|
CILE-HA 0.1375 |
| 1532 |
|
|
CSER-N -0.3821 |
| 1533 |
|
|
CSER-CA -0.2563 |
| 1534 |
|
|
CSER-C 0.8113 |
| 1535 |
|
|
CSER-HN 0.2681 |
| 1536 |
|
|
CSER-OXT -0.8132 |
| 1537 |
|
|
CSER-HA 0.1304 |
| 1538 |
|
|
CTHR-N -0.3821 |
| 1539 |
|
|
CTHR-CA -0.2315 |
| 1540 |
|
|
CTHR-C 0.7810 |
| 1541 |
|
|
CTHR-HN 0.2681 |
| 1542 |
|
|
CTHR-OXT -0.8044 |
| 1543 |
|
|
CTHR-HA 0.1207 |
| 1544 |
|
|
CCYS-N -0.3821 |
| 1545 |
|
|
CCYS-CA -0.1598 |
| 1546 |
|
|
CCYS-C 0.7497 |
| 1547 |
|
|
CCYS-HN 0.2681 |
| 1548 |
|
|
CCYS-OXT -0.7981 |
| 1549 |
|
|
CCYS-HA 0.1396 |
| 1550 |
|
|
CCYX-N -0.3821 |
| 1551 |
|
|
CCYX-CA -0.1283 |
| 1552 |
|
|
CCYX-C 0.7618 |
| 1553 |
|
|
CCYX-HN 0.2681 |
| 1554 |
|
|
CCYX-OXT -0.8041 |
| 1555 |
|
|
CCYX-HA 0.0938 |
| 1556 |
|
|
CPRO-N -0.2802 |
| 1557 |
|
|
CPRO-CA -0.1236 |
| 1558 |
|
|
CPRO-C 0.6631 |
| 1559 |
|
|
CPRO-OXT -0.7697 |
| 1560 |
|
|
CPRO-HA 0.0776 |
| 1561 |
|
|
CPHE-N -0.3821 |
| 1562 |
|
|
CPHE-CA -0.1756 |
| 1563 |
|
|
CPHE-C 0.7660 |
| 1564 |
|
|
CPHE-HN 0.2681 |
| 1565 |
|
|
CPHE-OXT -0.8026 |
| 1566 |
|
|
CPHE-HA 0.1098 |
| 1567 |
|
|
CTYR-N -0.3821 |
| 1568 |
|
|
CTYR-CA -0.1911 |
| 1569 |
|
|
CTYR-C 0.7817 |
| 1570 |
|
|
CTYR-HN 0.2681 |
| 1571 |
|
|
CTYR-OXT -0.8070 |
| 1572 |
|
|
CTYR-HA 0.1092 |
| 1573 |
|
|
CTRP-N -0.3821 |
| 1574 |
|
|
CTRP-CA -0.2064 |
| 1575 |
|
|
CTRP-C 0.7658 |
| 1576 |
|
|
CTRP-HN 0.2681 |
| 1577 |
|
|
CTRP-OXT -0.8011 |
| 1578 |
|
|
CTRP-HA 0.1272 |
| 1579 |
|
|
CHIS-N -0.3481 |
| 1580 |
|
|
CHIS-CA -0.1503 |
| 1581 |
|
|
CHIS-C 0.8032 |
| 1582 |
|
|
CHIS-HN 0.2764 |
| 1583 |
|
|
CHIS-OXT -0.8177 |
| 1584 |
|
|
CHIS-HA 0.1115 |
| 1585 |
|
|
CHID-N -0.3821 |
| 1586 |
|
|
CHID-CA -0.1618 |
| 1587 |
|
|
CHID-C 0.7615 |
| 1588 |
|
|
CHID-HN 0.2681 |
| 1589 |
|
|
CHID-OXT -0.8016 |
| 1590 |
|
|
CHID-HA 0.1100 |
| 1591 |
|
|
CHIE-N -0.3821 |
| 1592 |
|
|
CHIE-CA -0.2661 |
| 1593 |
|
|
CHIE-C 0.7916 |
| 1594 |
|
|
CHIE-HN 0.2681 |
| 1595 |
|
|
CHIE-OXT -0.8065 |
| 1596 |
|
|
CHIE-HA 0.1650 |
| 1597 |
|
|
CASP-N -0.5192 |
| 1598 |
|
|
CASP-CA -0.1810 |
| 1599 |
|
|
CASP-C 0.7256 |
| 1600 |
|
|
CASP-HN 0.3055 |
| 1601 |
|
|
CASP-OXT -0.7887 |
| 1602 |
|
|
CASP-HA 0.1046 |
| 1603 |
|
|
CASN-N -0.3821 |
| 1604 |
|
|
CASN-CA -0.1927 |
| 1605 |
|
|
CASN-C 0.8050 |
| 1606 |
|
|
CASN-HN 0.2681 |
| 1607 |
|
|
CASN-OXT -0.8147 |
| 1608 |
|
|
CASN-HA 0.1358 |
| 1609 |
|
|
CGLU-N -0.5192 |
| 1610 |
|
|
CGLU-CA -0.2000 |
| 1611 |
|
|
CGLU-C 0.7420 |
| 1612 |
|
|
CGLU-HN 0.3055 |
| 1613 |
|
|
CGLU-OXT -0.7930 |
| 1614 |
|
|
CGLU-HA 0.1399 |
| 1615 |
|
|
CGLN-N -0.3821 |
| 1616 |
|
|
CGLN-CA -0.2108 |
| 1617 |
|
|
CGLN-C 0.7775 |
| 1618 |
|
|
CGLN-HN 0.2681 |
| 1619 |
|
|
CGLN-OXT -0.8042 |
| 1620 |
|
|
CGLN-HA 0.1232 |
| 1621 |
|
|
CMET-N -0.3821 |
| 1622 |
|
|
CMET-CA -0.2441 |
| 1623 |
|
|
CMET-C 0.8013 |
| 1624 |
|
|
CMET-HN 0.2681 |
| 1625 |
|
|
CMET-OXT -0.8105 |
| 1626 |
|
|
CMET-HA 0.1277 |
| 1627 |
|
|
CLYS-N -0.3481 |
| 1628 |
|
|
CLYS-CA -0.2964 |
| 1629 |
|
|
CLYS-C 0.8488 |
| 1630 |
|
|
CLYS-HN 0.2764 |
| 1631 |
|
|
CLYS-OXT -0.8252 |
| 1632 |
|
|
CLYS-HA 0.1438 |
| 1633 |
|
|
CARG-N -0.3481 |
| 1634 |
|
|
CARG-CA -0.3117 |
| 1635 |
|
|
CARG-C 0.8557 |
| 1636 |
|
|
CARG-HN 0.2764 |
| 1637 |
|
|
CARG-OXT -0.8266 |
| 1638 |
|
|
CARG-HA 0.1447 |
| 1639 |
|
|
CORN-N -0.3481 |
| 1640 |
|
|
CORN-CA -0.2964 |
| 1641 |
|
|
CORN-C 0.8488 |
| 1642 |
|
|
CORN-HN 0.2764 |
| 1643 |
|
|
CORN-OXT -0.8252 |
| 1644 |
|
|
CORN-HA 0.1438 |
| 1645 |
|
|
CAIB-N -0.3821 |
| 1646 |
|
|
CAIB-CA -0.0572 |
| 1647 |
|
|
CAIB-C 0.8000 |
| 1648 |
|
|
CAIB-HN 0.2681 |
| 1649 |
|
|
CAIB-OXT -0.8200 |
| 1650 |
|
|
RA-O5' -0.4989 |
| 1651 |
|
|
RA-C5' 0.0558 |
| 1652 |
|
|
RA-H5'1 0.0679 |
| 1653 |
|
|
RA-H5'2 0.0679 |
| 1654 |
|
|
RA-C4' 0.1065 |
| 1655 |
|
|
RA-H4' 0.1174 |
| 1656 |
|
|
RA-O4' -0.3548 |
| 1657 |
|
|
RA-C1' 0.0394 |
| 1658 |
|
|
RA-H1' 0.2007 |
| 1659 |
|
|
RA-C3' 0.2022 |
| 1660 |
|
|
RA-H3' 0.0615 |
| 1661 |
|
|
RA-C2' 0.0670 |
| 1662 |
|
|
RA-H2'1 0.0972 |
| 1663 |
|
|
RA-O2' -0.6139 |
| 1664 |
|
|
RA-HO'2 0.4186 |
| 1665 |
|
|
RA-O3' -0.5246 |
| 1666 |
|
|
RA-N9 -0.0251 |
| 1667 |
|
|
RA-C4 0.3053 |
| 1668 |
|
|
RA-C5 0.0515 |
| 1669 |
|
|
RA-N7 -0.6073 |
| 1670 |
|
|
RA-C8 0.2006 |
| 1671 |
|
|
RA-N3 -0.6997 |
| 1672 |
|
|
RA-C2 0.5875 |
| 1673 |
|
|
RA-N1 -0.7615 |
| 1674 |
|
|
RA-C6 0.7009 |
| 1675 |
|
|
RA-H2 0.0473 |
| 1676 |
|
|
RA-N6 -0.9019 |
| 1677 |
|
|
RA-H61 0.4115 |
| 1678 |
|
|
RA-H62 0.4115 |
| 1679 |
|
|
RA-H8 0.1553 |
| 1680 |
|
|
RG-O5' -0.4989 |
| 1681 |
|
|
RG-C5' 0.0558 |
| 1682 |
|
|
RG-H5'1 0.0679 |
| 1683 |
|
|
RG-H5'2 0.0679 |
| 1684 |
|
|
RG-C4' 0.1065 |
| 1685 |
|
|
RG-H4' 0.1174 |
| 1686 |
|
|
RG-O4' -0.3548 |
| 1687 |
|
|
RG-C1' 0.0191 |
| 1688 |
|
|
RG-H1' 0.2006 |
| 1689 |
|
|
RG-C3' 0.2022 |
| 1690 |
|
|
RG-H3' 0.0615 |
| 1691 |
|
|
RG-C2' 0.0670 |
| 1692 |
|
|
RG-H2'1 0.0972 |
| 1693 |
|
|
RG-O2' -0.6139 |
| 1694 |
|
|
RG-HO'2 0.4186 |
| 1695 |
|
|
RG-O3' -0.5246 |
| 1696 |
|
|
RG-N9 0.0492 |
| 1697 |
|
|
RG-C4 0.1222 |
| 1698 |
|
|
RG-C5 0.1744 |
| 1699 |
|
|
RG-N7 -0.5709 |
| 1700 |
|
|
RG-C8 0.1374 |
| 1701 |
|
|
RG-N3 -0.6323 |
| 1702 |
|
|
RG-C2 0.7657 |
| 1703 |
|
|
RG-N1 -0.4787 |
| 1704 |
|
|
RG-C6 0.4770 |
| 1705 |
|
|
RG-H1 0.3424 |
| 1706 |
|
|
RG-N2 -0.9672 |
| 1707 |
|
|
RG-H21 0.4364 |
| 1708 |
|
|
RG-H22 0.4364 |
| 1709 |
|
|
RG-O6 -0.5597 |
| 1710 |
|
|
RG-H8 0.1640 |
| 1711 |
|
|
RC-O5' -0.4989 |
| 1712 |
|
|
RC-C5' 0.0558 |
| 1713 |
|
|
RC-H5'1 0.0679 |
| 1714 |
|
|
RC-H5'2 0.0679 |
| 1715 |
|
|
RC-C4' 0.1065 |
| 1716 |
|
|
RC-H4' 0.1174 |
| 1717 |
|
|
RC-O4' -0.3548 |
| 1718 |
|
|
RC-C1' 0.0066 |
| 1719 |
|
|
RC-H1' 0.2029 |
| 1720 |
|
|
RC-C3' 0.2022 |
| 1721 |
|
|
RC-H3' 0.0615 |
| 1722 |
|
|
RC-C2' 0.0670 |
| 1723 |
|
|
RC-H2'1 0.0972 |
| 1724 |
|
|
RC-O2' -0.6139 |
| 1725 |
|
|
RC-HO'2 0.4186 |
| 1726 |
|
|
RC-O3' -0.5246 |
| 1727 |
|
|
RC-N1 -0.0484 |
| 1728 |
|
|
RC-C2 0.7538 |
| 1729 |
|
|
RC-N3 -0.7584 |
| 1730 |
|
|
RC-C4 0.8185 |
| 1731 |
|
|
RC-C5 -0.5215 |
| 1732 |
|
|
RC-C6 0.0053 |
| 1733 |
|
|
RC-O2 -0.6252 |
| 1734 |
|
|
RC-N4 -0.9530 |
| 1735 |
|
|
RC-H41 0.4234 |
| 1736 |
|
|
RC-H42 0.4234 |
| 1737 |
|
|
RC-H5 0.1928 |
| 1738 |
|
|
RC-H6 0.1958 |
| 1739 |
|
|
RU-O5' -0.4989 |
| 1740 |
|
|
RU-C5' 0.0558 |
| 1741 |
|
|
RU-H5'1 0.0679 |
| 1742 |
|
|
RU-H5'2 0.0679 |
| 1743 |
|
|
RU-C4' 0.1065 |
| 1744 |
|
|
RU-H4' 0.1174 |
| 1745 |
|
|
RU-O4' -0.3548 |
| 1746 |
|
|
RU-C1' 0.0674 |
| 1747 |
|
|
RU-H1' 0.1824 |
| 1748 |
|
|
RU-C3' 0.2022 |
| 1749 |
|
|
RU-H3' 0.0615 |
| 1750 |
|
|
RU-C2' 0.0670 |
| 1751 |
|
|
RU-H2'1 0.0972 |
| 1752 |
|
|
RU-O2' -0.6139 |
| 1753 |
|
|
RU-HO'2 0.4186 |
| 1754 |
|
|
RU-O3' -0.5246 |
| 1755 |
|
|
RU-N1 0.0418 |
| 1756 |
|
|
RU-C2 0.4687 |
| 1757 |
|
|
RU-N3 -0.3549 |
| 1758 |
|
|
RU-C4 0.5952 |
| 1759 |
|
|
RU-C5 -0.3635 |
| 1760 |
|
|
RU-C6 -0.1126 |
| 1761 |
|
|
RU-O2 -0.5477 |
| 1762 |
|
|
RU-H3 0.3154 |
| 1763 |
|
|
RU-O4 -0.5761 |
| 1764 |
|
|
RU-H5 0.1811 |
| 1765 |
|
|
RU-H6 0.2188 |
| 1766 |
|
|
DA-O5' -0.4954 |
| 1767 |
|
|
DA-C5' -0.0069 |
| 1768 |
|
|
DA-H5'1 0.0754 |
| 1769 |
|
|
DA-H5'2 0.0754 |
| 1770 |
|
|
DA-C4' 0.1629 |
| 1771 |
|
|
DA-H4' 0.1176 |
| 1772 |
|
|
DA-O4' -0.3691 |
| 1773 |
|
|
DA-C1' 0.0431 |
| 1774 |
|
|
DA-H1' 0.1838 |
| 1775 |
|
|
DA-C3' 0.0713 |
| 1776 |
|
|
DA-H3' 0.0985 |
| 1777 |
|
|
DA-C2' -0.0854 |
| 1778 |
|
|
DA-H2'1 0.0718 |
| 1779 |
|
|
DA-H2'2 0.0718 |
| 1780 |
|
|
DA-O3' -0.5232 |
| 1781 |
|
|
DA-N9 -0.0268 |
| 1782 |
|
|
DA-C4 0.3800 |
| 1783 |
|
|
DA-C5 0.0725 |
| 1784 |
|
|
DA-N7 -0.6175 |
| 1785 |
|
|
DA-C8 0.1607 |
| 1786 |
|
|
DA-N3 -0.7417 |
| 1787 |
|
|
DA-C2 0.5716 |
| 1788 |
|
|
DA-N1 -0.7624 |
| 1789 |
|
|
DA-C6 0.6897 |
| 1790 |
|
|
DA-H2 0.0598 |
| 1791 |
|
|
DA-N6 -0.9123 |
| 1792 |
|
|
DA-H61 0.4167 |
| 1793 |
|
|
DA-H62 0.4167 |
| 1794 |
|
|
DA-H8 0.1877 |
| 1795 |
|
|
DG-O5' -0.4954 |
| 1796 |
|
|
DG-C5' -0.0069 |
| 1797 |
|
|
DG-H5'1 0.0754 |
| 1798 |
|
|
DG-H5'2 0.0754 |
| 1799 |
|
|
DG-C4' 0.1629 |
| 1800 |
|
|
DG-H4' 0.1176 |
| 1801 |
|
|
DG-O4' -0.3691 |
| 1802 |
|
|
DG-C1' 0.0358 |
| 1803 |
|
|
DG-H1' 0.1746 |
| 1804 |
|
|
DG-C3' 0.0713 |
| 1805 |
|
|
DG-H3' 0.0985 |
| 1806 |
|
|
DG-C2' -0.0854 |
| 1807 |
|
|
DG-H2'1 0.0718 |
| 1808 |
|
|
DG-H2'2 0.0718 |
| 1809 |
|
|
DG-O3' -0.5232 |
| 1810 |
|
|
DG-N9 0.0577 |
| 1811 |
|
|
DG-C4 0.1814 |
| 1812 |
|
|
DG-C5 0.1991 |
| 1813 |
|
|
DG-N7 -0.5725 |
| 1814 |
|
|
DG-C8 0.0736 |
| 1815 |
|
|
DG-N3 -0.6636 |
| 1816 |
|
|
DG-C2 0.7432 |
| 1817 |
|
|
DG-N1 -0.5053 |
| 1818 |
|
|
DG-C6 0.4918 |
| 1819 |
|
|
DG-H1 0.3520 |
| 1820 |
|
|
DG-N2 -0.9230 |
| 1821 |
|
|
DG-H21 0.4235 |
| 1822 |
|
|
DG-H22 0.4235 |
| 1823 |
|
|
DG-O6 -0.5699 |
| 1824 |
|
|
DG-H8 0.1997 |
| 1825 |
|
|
DC-O5' -0.4954 |
| 1826 |
|
|
DC-C5' -0.0069 |
| 1827 |
|
|
DC-H5'1 0.0754 |
| 1828 |
|
|
DC-H5'2 0.0754 |
| 1829 |
|
|
DC-C4' 0.1629 |
| 1830 |
|
|
DC-H4' 0.1176 |
| 1831 |
|
|
DC-O4' -0.3691 |
| 1832 |
|
|
DC-C1' -0.0116 |
| 1833 |
|
|
DC-H1' 0.1963 |
| 1834 |
|
|
DC-C3' 0.0713 |
| 1835 |
|
|
DC-H3' 0.0985 |
| 1836 |
|
|
DC-C2' -0.0854 |
| 1837 |
|
|
DC-H2'1 0.0718 |
| 1838 |
|
|
DC-H2'2 0.0718 |
| 1839 |
|
|
DC-O3' -0.5232 |
| 1840 |
|
|
DC-N1 -0.0339 |
| 1841 |
|
|
DC-C2 0.7959 |
| 1842 |
|
|
DC-N3 -0.7748 |
| 1843 |
|
|
DC-C4 0.8439 |
| 1844 |
|
|
DC-C5 -0.5222 |
| 1845 |
|
|
DC-C6 -0.0183 |
| 1846 |
|
|
DC-O2 -0.6548 |
| 1847 |
|
|
DC-N4 -0.9773 |
| 1848 |
|
|
DC-H41 0.4314 |
| 1849 |
|
|
DC-H42 0.4314 |
| 1850 |
|
|
DC-H5 0.1863 |
| 1851 |
|
|
DC-H6 0.2293 |
| 1852 |
|
|
DT-O5' -0.4954 |
| 1853 |
|
|
DT-C5' -0.0069 |
| 1854 |
|
|
DT-H5'1 0.0754 |
| 1855 |
|
|
DT-H5'2 0.0754 |
| 1856 |
|
|
DT-C4' 0.1629 |
| 1857 |
|
|
DT-H4' 0.1176 |
| 1858 |
|
|
DT-O4' -0.3691 |
| 1859 |
|
|
DT-C1' 0.0680 |
| 1860 |
|
|
DT-H1' 0.1804 |
| 1861 |
|
|
DT-C3' 0.0713 |
| 1862 |
|
|
DT-H3' 0.0985 |
| 1863 |
|
|
DT-C2' -0.0854 |
| 1864 |
|
|
DT-H2'1 0.0718 |
| 1865 |
|
|
DT-H2'2 0.0718 |
| 1866 |
|
|
DT-O3' -0.5232 |
| 1867 |
|
|
DT-N1 -0.0239 |
| 1868 |
|
|
DT-C2 0.5677 |
| 1869 |
|
|
DT-N3 -0.4340 |
| 1870 |
|
|
DT-C4 0.5194 |
| 1871 |
|
|
DT-C5 0.0025 |
| 1872 |
|
|
DT-C6 -0.2209 |
| 1873 |
|
|
DT-O2 -0.5881 |
| 1874 |
|
|
DT-H3 0.3420 |
| 1875 |
|
|
DT-O4 -0.5563 |
| 1876 |
|
|
DT-C7 -0.2269 |
| 1877 |
|
|
DT-H7 0.0770 |
| 1878 |
|
|
DT-H6 0.2607 |
| 1879 |
gezelter |
1278 |
R-Phosphodiester-P 1.1662 |
| 1880 |
|
|
R-Phosphodiester-O -0.7760 |
| 1881 |
gezelter |
1270 |
R5H-O5' -0.6223 |
| 1882 |
|
|
R5H-H5T 0.4295 |
| 1883 |
|
|
R5P-O5' -0.6328 |
| 1884 |
|
|
R5P-P 0.9000 |
| 1885 |
|
|
R5P-OP -0.8200 |
| 1886 |
|
|
R3H-O3' -0.6541 |
| 1887 |
|
|
R3H-H3T 0.4376 |
| 1888 |
|
|
R3P-O3' -0.6565 |
| 1889 |
|
|
R3P-P 0.9000 |
| 1890 |
|
|
R3P-OP -0.8200 |
| 1891 |
gezelter |
1278 |
D-Phosphodiester-P 1.1659 |
| 1892 |
|
|
D-Phosphodiester-O -0.7761 |
| 1893 |
gezelter |
1270 |
D5H-O5' -0.6318 |
| 1894 |
|
|
D5H-H5T 0.4422 |
| 1895 |
|
|
D5P-O5' -0.6296 |
| 1896 |
|
|
D5P-P 0.9000 |
| 1897 |
|
|
D5P-OP -0.8200 |
| 1898 |
|
|
D3H-O3' -0.6549 |
| 1899 |
|
|
D3H-H3T 0.4396 |
| 1900 |
|
|
D3P-O3' -0.6553 |
| 1901 |
|
|
D3P-P 0.9000 |
| 1902 |
|
|
D3P-OP -0.8200 |
| 1903 |
gezelter |
1278 |
TIP3P-O -0.834 |
| 1904 |
|
|
TIP3P-H 0.417 |
| 1905 |
gezelter |
1363 |
O_TIP3P -0.834 |
| 1906 |
|
|
O_SPCE -0.8476 |
| 1907 |
|
|
O_SPC -0.82 |
| 1908 |
|
|
H_TIP3P 0.417 |
| 1909 |
|
|
H_TIP4P 0.520 |
| 1910 |
|
|
H_TIP4P-Ew 0.52422 |
| 1911 |
|
|
H_TIP5P 0.241 |
| 1912 |
|
|
H_SPCE 0.4238 |
| 1913 |
|
|
H_SPC 0.42 |
| 1914 |
|
|
EP_TIP4P -1.040 |
| 1915 |
|
|
EP_TIP4P-Ew -1.04844 |
| 1916 |
|
|
EP_TIP5P -0.241 |
| 1917 |
gezelter |
1270 |
Li+ 1.000 |
| 1918 |
|
|
Na+ 1.000 |
| 1919 |
|
|
K+ 1.000 |
| 1920 |
|
|
Rb+ 1.000 |
| 1921 |
|
|
Cs+ 1.000 |
| 1922 |
|
|
Mg+2 2.000 |
| 1923 |
|
|
Ca+2 2.000 |
| 1924 |
|
|
Zn+2 2.000 |
| 1925 |
|
|
Cl- -1.000 |
| 1926 |
kstocke1 |
1526 |
F- -1.000 |
| 1927 |
|
|
Br- -1.000 |
| 1928 |
|
|
I- -1.000 |
| 1929 |
gezelter |
1270 |
end ChargeAtomTypes |
| 1930 |
|
|
|
| 1931 |
|
|
|
| 1932 |
|
|
|
| 1933 |
|
|
begin LennardJonesAtomTypes |
| 1934 |
|
|
//name epsilon sigma |
| 1935 |
|
|
CT 0.109400 3.399670 |
| 1936 |
|
|
C 0.086000 3.399670 |
| 1937 |
|
|
CA 0.086000 3.399670 |
| 1938 |
|
|
CM 0.086000 3.399670 |
| 1939 |
|
|
CC 0.086000 3.399670 |
| 1940 |
|
|
CV 0.086000 3.399670 |
| 1941 |
|
|
CW 0.086000 3.399670 |
| 1942 |
|
|
CR 0.086000 3.399670 |
| 1943 |
|
|
CB 0.086000 3.399670 |
| 1944 |
|
|
C* 0.086000 3.399670 |
| 1945 |
|
|
CN 0.086000 3.399670 |
| 1946 |
|
|
CK 0.086000 3.399670 |
| 1947 |
|
|
CQ 0.086000 3.399670 |
| 1948 |
|
|
N 0.170000 3.249999 |
| 1949 |
|
|
NA 0.170000 3.249999 |
| 1950 |
|
|
NB 0.170000 3.249999 |
| 1951 |
|
|
NC 0.170000 3.249999 |
| 1952 |
|
|
N* 0.170000 3.249999 |
| 1953 |
|
|
N2 0.170000 3.249999 |
| 1954 |
|
|
N3 0.170000 3.340870 |
| 1955 |
|
|
OW 0.152000 3.150752 |
| 1956 |
gezelter |
1363 |
O_TIP3P 0.1521 3.15061 |
| 1957 |
|
|
O_TIP4P 0.1550 3.15365 |
| 1958 |
|
|
O_TIP4P-Ew 0.16275 3.16435 |
| 1959 |
|
|
O_TIP5P 0.16 3.12 |
| 1960 |
|
|
O_TIP5P-E 0.178 3.097 |
| 1961 |
|
|
O_SPCE 0.15532 3.16549 |
| 1962 |
|
|
O_SPC 0.15532 3.16549 |
| 1963 |
gezelter |
1270 |
OH 0.210400 3.066473 |
| 1964 |
|
|
OS 0.170000 3.000012 |
| 1965 |
|
|
O 0.210000 2.959922 |
| 1966 |
|
|
O2 0.210000 2.959922 |
| 1967 |
|
|
S 0.250000 3.563595 |
| 1968 |
|
|
SH 0.250000 3.563595 |
| 1969 |
|
|
P 0.200000 3.741775 |
| 1970 |
|
|
H 0.015700 1.069078 |
| 1971 |
|
|
HW 0.000000 0.000178 |
| 1972 |
|
|
HO 0.000000 0.000178 |
| 1973 |
|
|
HS 0.015700 1.069078 |
| 1974 |
|
|
HA 0.015000 2.599642 |
| 1975 |
|
|
HC 0.015700 2.649533 |
| 1976 |
|
|
H1 0.015700 2.471353 |
| 1977 |
|
|
H2 0.015700 2.293173 |
| 1978 |
|
|
H3 0.015700 2.114994 |
| 1979 |
|
|
HP 0.015700 1.959977 |
| 1980 |
|
|
H4 0.015000 2.510553 |
| 1981 |
|
|
H5 0.015000 2.421463 |
| 1982 |
|
|
Li+ 0.018300 2.025904 |
| 1983 |
|
|
Na+ 0.002770 3.328398 |
| 1984 |
|
|
K+ 0.000328 4.736018 |
| 1985 |
|
|
Rb+ 0.000170 5.266993 |
| 1986 |
|
|
Cs+ 0.000081 6.049202 |
| 1987 |
gezelter |
1278 |
Mg+2 0.894700 1.412253 |
| 1988 |
|
|
Ca+2 0.459789 3.052397 |
| 1989 |
|
|
Zn+2 0.012500 1.959977 |
| 1990 |
gezelter |
1270 |
Cl- 0.100000 4.401040 |
| 1991 |
|
|
end LennardJonesAtomTypes |
| 1992 |
|
|
|
| 1993 |
|
|
|
| 1994 |
|
|
begin BondTypes |
| 1995 |
|
|
//Atom1 Atom2 Harmonic b0 kb (kcal/mol) |
| 1996 |
|
|
CT CT Harmonic 1.526000 310.000000 |
| 1997 |
|
|
CT C Harmonic 1.522000 317.000000 |
| 1998 |
|
|
CT CA Harmonic 1.510000 317.000000 |
| 1999 |
|
|
CT CM Harmonic 1.510000 317.000000 |
| 2000 |
|
|
CT CC Harmonic 1.504000 317.000000 |
| 2001 |
|
|
CT C* Harmonic 1.495000 317.000000 |
| 2002 |
|
|
CT N Harmonic 1.449000 337.000000 |
| 2003 |
|
|
CT N* Harmonic 1.475000 337.000000 |
| 2004 |
|
|
CT N2 Harmonic 1.463000 337.000000 |
| 2005 |
|
|
CT N3 Harmonic 1.471000 367.000000 |
| 2006 |
|
|
CT OH Harmonic 1.410000 320.000000 |
| 2007 |
|
|
CT OS Harmonic 1.410000 320.000000 |
| 2008 |
|
|
CT S Harmonic 1.810000 227.000000 |
| 2009 |
|
|
CT SH Harmonic 1.810000 237.000000 |
| 2010 |
|
|
CT HC Harmonic 1.090000 340.000000 |
| 2011 |
|
|
CT H1 Harmonic 1.090000 340.000000 |
| 2012 |
|
|
CT H2 Harmonic 1.090000 340.000000 |
| 2013 |
|
|
CT H3 Harmonic 1.090000 340.000000 |
| 2014 |
|
|
CT HP Harmonic 1.090000 340.000000 |
| 2015 |
|
|
C CA Harmonic 1.409000 469.000000 |
| 2016 |
|
|
C CM Harmonic 1.444000 410.000000 |
| 2017 |
|
|
C CB Harmonic 1.419000 447.000000 |
| 2018 |
|
|
C N Harmonic 1.335000 490.000000 |
| 2019 |
|
|
C NA Harmonic 1.388000 418.000000 |
| 2020 |
|
|
C NC Harmonic 1.358000 457.000000 |
| 2021 |
|
|
C N* Harmonic 1.383000 424.000000 |
| 2022 |
|
|
C O Harmonic 1.229000 570.000000 |
| 2023 |
|
|
C O2 Harmonic 1.250000 656.000000 |
| 2024 |
|
|
CA CA Harmonic 1.400000 469.000000 |
| 2025 |
|
|
CA CM Harmonic 1.433000 427.000000 |
| 2026 |
|
|
CA CB Harmonic 1.404000 469.000000 |
| 2027 |
|
|
CA CN Harmonic 1.400000 469.000000 |
| 2028 |
|
|
CA NA Harmonic 1.381000 427.000000 |
| 2029 |
|
|
CA NC Harmonic 1.339000 483.000000 |
| 2030 |
|
|
CA N2 Harmonic 1.340000 481.000000 |
| 2031 |
|
|
CA OH Harmonic 1.364000 450.000000 |
| 2032 |
|
|
CA HA Harmonic 1.080000 367.000000 |
| 2033 |
|
|
CA H4 Harmonic 1.080000 367.000000 |
| 2034 |
|
|
CM CM Harmonic 1.350000 549.000000 |
| 2035 |
|
|
CM N* Harmonic 1.365000 448.000000 |
| 2036 |
|
|
CM HA Harmonic 1.080000 367.000000 |
| 2037 |
|
|
CM H4 Harmonic 1.080000 367.000000 |
| 2038 |
|
|
CM H5 Harmonic 1.080000 367.000000 |
| 2039 |
|
|
CC CV Harmonic 1.375000 512.000000 |
| 2040 |
|
|
CC CW Harmonic 1.371000 518.000000 |
| 2041 |
|
|
CC NA Harmonic 1.385000 422.000000 |
| 2042 |
|
|
CC NB Harmonic 1.394000 410.000000 |
| 2043 |
|
|
CV NB Harmonic 1.394000 410.000000 |
| 2044 |
|
|
CV H4 Harmonic 1.080000 367.000000 |
| 2045 |
|
|
CW C* Harmonic 1.352000 546.000000 |
| 2046 |
|
|
CW NA Harmonic 1.381000 427.000000 |
| 2047 |
|
|
CW H4 Harmonic 1.080000 367.000000 |
| 2048 |
|
|
CR NA Harmonic 1.343000 477.000000 |
| 2049 |
|
|
CR NB Harmonic 1.335000 488.000000 |
| 2050 |
|
|
CR H5 Harmonic 1.080000 367.000000 |
| 2051 |
|
|
CB CB Harmonic 1.370000 520.000000 |
| 2052 |
|
|
CB C* Harmonic 1.459000 388.000000 |
| 2053 |
|
|
CB CN Harmonic 1.419000 447.000000 |
| 2054 |
|
|
CB NB Harmonic 1.391000 414.000000 |
| 2055 |
|
|
CB NC Harmonic 1.354000 461.000000 |
| 2056 |
|
|
CB N* Harmonic 1.374000 436.000000 |
| 2057 |
|
|
C* HC Harmonic 1.080000 367.000000 |
| 2058 |
|
|
CN NA Harmonic 1.380000 428.000000 |
| 2059 |
|
|
CK NB Harmonic 1.304000 529.000000 |
| 2060 |
|
|
CK N* Harmonic 1.371000 440.000000 |
| 2061 |
|
|
CK H5 Harmonic 1.080000 367.000000 |
| 2062 |
|
|
CQ NC Harmonic 1.324000 502.000000 |
| 2063 |
|
|
CQ H5 Harmonic 1.080000 367.000000 |
| 2064 |
|
|
N H Harmonic 1.010000 434.000000 |
| 2065 |
|
|
NA H Harmonic 1.010000 434.000000 |
| 2066 |
|
|
N* H Harmonic 1.010000 434.000000 |
| 2067 |
|
|
N2 H Harmonic 1.010000 434.000000 |
| 2068 |
|
|
N3 H Harmonic 1.010000 434.000000 |
| 2069 |
|
|
OW HW Harmonic 0.957200 553.000000 |
| 2070 |
|
|
OH P Harmonic 1.610000 230.000000 |
| 2071 |
|
|
OH HO Harmonic 0.960000 553.000000 |
| 2072 |
|
|
OS P Harmonic 1.610000 230.000000 |
| 2073 |
|
|
OS HO Harmonic 0.960000 553.000000 |
| 2074 |
|
|
O2 P Harmonic 1.480000 525.000000 |
| 2075 |
|
|
S S Harmonic 2.038000 166.000000 |
| 2076 |
|
|
SH HS Harmonic 1.336000 274.000000 |
| 2077 |
|
|
HW HW Harmonic 1.513600 553.000000 |
| 2078 |
gezelter |
1278 |
end BondTypes |
| 2079 |
gezelter |
1270 |
|
| 2080 |
|
|
|
| 2081 |
|
|
begin BendTypes |
| 2082 |
|
|
//Atom1 Atom2 Atom3 Harmonic Theta Ktheta |
| 2083 |
|
|
CT CT CT Harmonic 109.500000 80.000000 |
| 2084 |
|
|
CT CT C Harmonic 111.100000 126.000000 |
| 2085 |
|
|
CT CT CA Harmonic 114.000000 126.000000 |
| 2086 |
|
|
CT CT CC Harmonic 113.100000 126.000000 |
| 2087 |
|
|
CT CT C* Harmonic 115.600000 126.000000 |
| 2088 |
|
|
CT CT N Harmonic 109.700000 160.000000 |
| 2089 |
|
|
CT CT N* Harmonic 109.500000 100.000000 |
| 2090 |
|
|
CT CT N2 Harmonic 111.200000 160.000000 |
| 2091 |
|
|
CT CT N3 Harmonic 111.200000 160.000000 |
| 2092 |
|
|
CT CT OH Harmonic 109.500000 100.000000 |
| 2093 |
|
|
CT CT OS Harmonic 109.500000 100.000000 |
| 2094 |
|
|
CT CT S Harmonic 114.700000 100.000000 |
| 2095 |
|
|
CT CT SH Harmonic 108.600000 100.000000 |
| 2096 |
|
|
CT CT HC Harmonic 109.500000 100.000000 |
| 2097 |
|
|
CT CT H1 Harmonic 109.500000 100.000000 |
| 2098 |
|
|
CT CT H2 Harmonic 109.500000 100.000000 |
| 2099 |
|
|
CT CT HP Harmonic 109.500000 100.000000 |
| 2100 |
|
|
C CT N Harmonic 110.100000 126.000000 |
| 2101 |
|
|
C CT N3 Harmonic 111.200000 160.000000 |
| 2102 |
|
|
C CT HC Harmonic 109.500000 100.000000 |
| 2103 |
|
|
C CT H1 Harmonic 109.500000 100.000000 |
| 2104 |
|
|
C CT HP Harmonic 109.500000 100.000000 |
| 2105 |
|
|
CA CT HC Harmonic 109.500000 100.000000 |
| 2106 |
|
|
CM CT HC Harmonic 109.500000 100.000000 |
| 2107 |
|
|
CC CT HC Harmonic 109.500000 100.000000 |
| 2108 |
|
|
C* CT HC Harmonic 109.500000 100.000000 |
| 2109 |
|
|
N CT H1 Harmonic 109.500000 100.000000 |
| 2110 |
|
|
N* CT OS Harmonic 109.500000 100.000000 |
| 2111 |
|
|
N* CT H1 Harmonic 109.500000 100.000000 |
| 2112 |
|
|
N* CT H2 Harmonic 109.500000 100.000000 |
| 2113 |
|
|
N2 CT H1 Harmonic 109.500000 100.000000 |
| 2114 |
|
|
N3 CT H1 Harmonic 109.500000 100.000000 |
| 2115 |
|
|
N3 CT HP Harmonic 109.500000 100.000000 |
| 2116 |
|
|
OH CT H1 Harmonic 109.500000 100.000000 |
| 2117 |
|
|
OS CT H1 Harmonic 109.500000 100.000000 |
| 2118 |
|
|
OS CT H2 Harmonic 109.500000 100.000000 |
| 2119 |
|
|
S CT H1 Harmonic 109.500000 100.000000 |
| 2120 |
|
|
SH CT H1 Harmonic 109.500000 100.000000 |
| 2121 |
|
|
HC CT HC Harmonic 109.500000 70.000000 |
| 2122 |
|
|
H1 CT H1 Harmonic 109.500000 70.000000 |
| 2123 |
|
|
H2 CT H2 Harmonic 109.500000 70.000000 |
| 2124 |
|
|
HP CT HP Harmonic 109.500000 70.000000 |
| 2125 |
|
|
CT C N Harmonic 116.600000 140.000000 |
| 2126 |
|
|
CT C O Harmonic 120.400000 160.000000 |
| 2127 |
|
|
CT C O2 Harmonic 117.000000 140.000000 |
| 2128 |
|
|
CA C CA Harmonic 120.000000 126.000000 |
| 2129 |
|
|
CM C NA Harmonic 114.100000 140.000000 |
| 2130 |
|
|
CM C O Harmonic 125.300000 160.000000 |
| 2131 |
|
|
CB C NA Harmonic 111.300000 140.000000 |
| 2132 |
|
|
CB C O Harmonic 128.800000 160.000000 |
| 2133 |
|
|
N C O Harmonic 122.900000 160.000000 |
| 2134 |
|
|
NA C N* Harmonic 115.400000 140.000000 |
| 2135 |
|
|
NA C O Harmonic 120.600000 160.000000 |
| 2136 |
|
|
NC C N* Harmonic 118.600000 140.000000 |
| 2137 |
|
|
NC C O Harmonic 122.500000 160.000000 |
| 2138 |
|
|
N* C O Harmonic 120.900000 160.000000 |
| 2139 |
|
|
O C O Harmonic 126.000000 160.000000 |
| 2140 |
|
|
O2 C O2 Harmonic 126.000000 160.000000 |
| 2141 |
|
|
CT CA CA Harmonic 120.000000 140.000000 |
| 2142 |
|
|
C CA CA Harmonic 120.000000 126.000000 |
| 2143 |
|
|
C CA HA Harmonic 120.000000 100.000000 |
| 2144 |
|
|
CA CA CA Harmonic 120.000000 126.000000 |
| 2145 |
|
|
CA CA CB Harmonic 120.000000 126.000000 |
| 2146 |
|
|
CA CA CN Harmonic 120.000000 126.000000 |
| 2147 |
|
|
CA CA OH Harmonic 120.000000 140.000000 |
| 2148 |
|
|
CA CA HA Harmonic 120.000000 100.000000 |
| 2149 |
|
|
CA CA H4 Harmonic 120.000000 100.000000 |
| 2150 |
|
|
CM CA NC Harmonic 121.500000 140.000000 |
| 2151 |
|
|
CM CA N2 Harmonic 120.100000 140.000000 |
| 2152 |
|
|
CB CA NC Harmonic 117.300000 140.000000 |
| 2153 |
|
|
CB CA N2 Harmonic 123.500000 140.000000 |
| 2154 |
|
|
CB CA HA Harmonic 120.000000 100.000000 |
| 2155 |
|
|
CB CA H4 Harmonic 120.000000 100.000000 |
| 2156 |
|
|
CN CA HA Harmonic 120.000000 100.000000 |
| 2157 |
|
|
NA CA NC Harmonic 123.300000 140.000000 |
| 2158 |
|
|
NA CA N2 Harmonic 116.000000 140.000000 |
| 2159 |
|
|
NC CA N2 Harmonic 119.300000 140.000000 |
| 2160 |
|
|
N2 CA N2 Harmonic 120.000000 140.000000 |
| 2161 |
|
|
CT CM C Harmonic 119.700000 140.000000 |
| 2162 |
|
|
CT CM CM Harmonic 119.700000 140.000000 |
| 2163 |
|
|
C CM CM Harmonic 120.700000 126.000000 |
| 2164 |
|
|
C CM HA Harmonic 119.700000 100.000000 |
| 2165 |
|
|
C CM H4 Harmonic 119.700000 100.000000 |
| 2166 |
|
|
CA CM CM Harmonic 117.000000 126.000000 |
| 2167 |
|
|
CA CM HA Harmonic 123.300000 100.000000 |
| 2168 |
|
|
CA CM H4 Harmonic 123.300000 100.000000 |
| 2169 |
|
|
CM CM N* Harmonic 121.200000 140.000000 |
| 2170 |
|
|
CM CM HA Harmonic 119.700000 100.000000 |
| 2171 |
|
|
CM CM H4 Harmonic 119.700000 100.000000 |
| 2172 |
|
|
N* CM H4 Harmonic 119.100000 100.000000 |
| 2173 |
|
|
CT CC CV Harmonic 120.000000 140.000000 |
| 2174 |
|
|
CT CC CW Harmonic 120.000000 140.000000 |
| 2175 |
|
|
CT CC NA Harmonic 120.000000 140.000000 |
| 2176 |
|
|
CT CC NB Harmonic 120.000000 140.000000 |
| 2177 |
|
|
CV CC NA Harmonic 120.000000 140.000000 |
| 2178 |
|
|
CW CC NA Harmonic 120.000000 140.000000 |
| 2179 |
|
|
CW CC NB Harmonic 120.000000 140.000000 |
| 2180 |
|
|
CC CV NB Harmonic 120.000000 140.000000 |
| 2181 |
|
|
CC CV H4 Harmonic 120.000000 100.000000 |
| 2182 |
|
|
NB CV H4 Harmonic 120.000000 100.000000 |
| 2183 |
|
|
CC CW NA Harmonic 120.000000 140.000000 |
| 2184 |
|
|
CC CW H4 Harmonic 120.000000 100.000000 |
| 2185 |
|
|
C* CW NA Harmonic 108.700000 140.000000 |
| 2186 |
|
|
C* CW H4 Harmonic 120.000000 100.000000 |
| 2187 |
|
|
NA CW H4 Harmonic 120.000000 100.000000 |
| 2188 |
|
|
NA CR NA Harmonic 120.000000 140.000000 |
| 2189 |
|
|
NA CR NB Harmonic 120.000000 140.000000 |
| 2190 |
|
|
NA CR H5 Harmonic 120.000000 100.000000 |
| 2191 |
|
|
NB CR H5 Harmonic 120.000000 100.000000 |
| 2192 |
|
|
C CB CB Harmonic 119.200000 126.000000 |
| 2193 |
|
|
C CB NB Harmonic 130.000000 140.000000 |
| 2194 |
|
|
CA CB CB Harmonic 117.300000 126.000000 |
| 2195 |
|
|
CA CB C* Harmonic 134.900000 126.000000 |
| 2196 |
|
|
CA CB CN Harmonic 116.200000 126.000000 |
| 2197 |
|
|
CA CB NB Harmonic 132.400000 140.000000 |
| 2198 |
|
|
CB CB NB Harmonic 110.400000 140.000000 |
| 2199 |
|
|
CB CB NC Harmonic 127.700000 140.000000 |
| 2200 |
|
|
CB CB N* Harmonic 106.200000 140.000000 |
| 2201 |
|
|
C* CB CN Harmonic 108.800000 126.000000 |
| 2202 |
|
|
NC CB N* Harmonic 126.200000 140.000000 |
| 2203 |
|
|
CT C* CW Harmonic 125.000000 140.000000 |
| 2204 |
|
|
CT C* CB Harmonic 128.600000 140.000000 |
| 2205 |
|
|
CW C* CB Harmonic 106.400000 126.000000 |
| 2206 |
|
|
CA CN CB Harmonic 122.700000 126.000000 |
| 2207 |
|
|
CA CN NA Harmonic 132.800000 140.000000 |
| 2208 |
|
|
CB CN NA Harmonic 104.400000 140.000000 |
| 2209 |
|
|
NB CK N* Harmonic 113.900000 140.000000 |
| 2210 |
|
|
NB CK H5 Harmonic 123.050000 100.000000 |
| 2211 |
|
|
N* CK H5 Harmonic 123.050000 100.000000 |
| 2212 |
|
|
NC CQ NC Harmonic 129.100000 140.000000 |
| 2213 |
|
|
NC CQ H5 Harmonic 115.450000 100.000000 |
| 2214 |
|
|
CT N CT Harmonic 118.000000 100.000000 |
| 2215 |
|
|
CT N C Harmonic 121.900000 100.000000 |
| 2216 |
|
|
CT N H Harmonic 118.040000 100.000000 |
| 2217 |
|
|
C N H Harmonic 120.000000 100.000000 |
| 2218 |
|
|
H N H Harmonic 120.000000 70.000000 |
| 2219 |
|
|
C NA C Harmonic 126.400000 140.000000 |
| 2220 |
|
|
C NA CA Harmonic 125.200000 140.000000 |
| 2221 |
|
|
C NA H Harmonic 116.800000 100.000000 |
| 2222 |
|
|
CA NA H Harmonic 118.000000 100.000000 |
| 2223 |
|
|
CC NA CR Harmonic 120.000000 140.000000 |
| 2224 |
|
|
CC NA H Harmonic 120.000000 100.000000 |
| 2225 |
|
|
CW NA CR Harmonic 120.000000 140.000000 |
| 2226 |
|
|
CW NA CN Harmonic 111.600000 140.000000 |
| 2227 |
|
|
CW NA H Harmonic 120.000000 100.000000 |
| 2228 |
|
|
CR NA H Harmonic 120.000000 100.000000 |
| 2229 |
|
|
CN NA H Harmonic 123.100000 100.000000 |
| 2230 |
|
|
CC NB CR Harmonic 117.000000 140.000000 |
| 2231 |
|
|
CV NB CR Harmonic 117.000000 140.000000 |
| 2232 |
|
|
CB NB CK Harmonic 103.800000 140.000000 |
| 2233 |
|
|
C NC CA Harmonic 120.500000 140.000000 |
| 2234 |
|
|
CA NC CB Harmonic 112.200000 140.000000 |
| 2235 |
|
|
CA NC CQ Harmonic 118.600000 140.000000 |
| 2236 |
|
|
CB NC CQ Harmonic 111.000000 140.000000 |
| 2237 |
|
|
CT N* C Harmonic 117.600000 140.000000 |
| 2238 |
|
|
CT N* CM Harmonic 121.200000 140.000000 |
| 2239 |
|
|
CT N* CB Harmonic 125.800000 140.000000 |
| 2240 |
|
|
CT N* CK Harmonic 128.800000 140.000000 |
| 2241 |
|
|
C N* CM Harmonic 121.600000 140.000000 |
| 2242 |
|
|
C N* H Harmonic 119.200000 100.000000 |
| 2243 |
|
|
CM N* H Harmonic 121.200000 100.000000 |
| 2244 |
|
|
CB N* CK Harmonic 105.400000 140.000000 |
| 2245 |
|
|
CB N* H Harmonic 125.800000 100.000000 |
| 2246 |
|
|
CK N* H Harmonic 128.800000 100.000000 |
| 2247 |
|
|
CT N2 CA Harmonic 123.200000 100.000000 |
| 2248 |
|
|
CT N2 H Harmonic 118.400000 100.000000 |
| 2249 |
|
|
CA N2 H Harmonic 120.000000 100.000000 |
| 2250 |
|
|
H N2 H Harmonic 120.000000 70.000000 |
| 2251 |
|
|
CT N3 CT Harmonic 109.500000 100.000000 |
| 2252 |
|
|
CT N3 H Harmonic 109.500000 100.000000 |
| 2253 |
|
|
H N3 H Harmonic 109.500000 70.000000 |
| 2254 |
|
|
HW OW HW Harmonic 104.520000 200.000000 |
| 2255 |
|
|
CT OH HO Harmonic 108.500000 110.000000 |
| 2256 |
|
|
CA OH HO Harmonic 113.000000 100.000000 |
| 2257 |
|
|
P OH HO Harmonic 108.500000 90.000000 |
| 2258 |
|
|
CT OS CT Harmonic 109.500000 120.000000 |
| 2259 |
|
|
CT OS P Harmonic 120.500000 200.000000 |
| 2260 |
|
|
P OS P Harmonic 120.500000 200.000000 |
| 2261 |
|
|
CT S CT Harmonic 98.900000 124.000000 |
| 2262 |
|
|
CT S S Harmonic 103.700000 136.000000 |
| 2263 |
|
|
CT SH HS Harmonic 96.000000 86.000000 |
| 2264 |
|
|
HS SH HS Harmonic 92.070000 70.000000 |
| 2265 |
|
|
OH P OS Harmonic 102.600000 90.000000 |
| 2266 |
|
|
OH P O2 Harmonic 108.230000 90.000000 |
| 2267 |
|
|
OS P OS Harmonic 102.600000 90.000000 |
| 2268 |
|
|
OS P O2 Harmonic 108.230000 200.000000 |
| 2269 |
|
|
O2 P O2 Harmonic 119.900000 280.000000 |
| 2270 |
|
|
OW HW HW Harmonic 127.740000 0.000000 |
| 2271 |
gezelter |
1414 |
C OH HO Harmonic 113.00 50.00000 |
| 2272 |
gezelter |
1270 |
end BendTypes |
| 2273 |
|
|
|
| 2274 |
|
|
|
| 2275 |
|
|
begin TorsionTypes |
| 2276 |
|
|
//Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta] |
| 2277 |
|
|
CT CT CT CT Charmm 0.200000 1 180.000000 0.25 2 180 0.18 3 0 |
| 2278 |
|
|
CT CT CT C Charmm 0.156000 3 0.000000 |
| 2279 |
|
|
CT CT CT N Charmm 0.156000 3 0.000000 |
| 2280 |
|
|
CT CT CT N* Charmm 0.156000 3 0.000000 |
| 2281 |
|
|
CT CT CT N2 Charmm 0.156000 3 0.000000 |
| 2282 |
|
|
CT CT CT N3 Charmm 0.156000 3 0.000000 |
| 2283 |
|
|
CT CT CT OH Charmm 0.156000 3 0.000000 |
| 2284 |
|
|
CT CT CT OS Charmm 0.156000 3 0.000000 |
| 2285 |
|
|
CT CT CT S Charmm 0.156000 3 0.000000 |
| 2286 |
|
|
CT CT CT HC Charmm 0.160000 3 0.000000 |
| 2287 |
|
|
CT CT CT H1 Charmm 0.156000 3 0.000000 |
| 2288 |
|
|
CT CT CT H2 Charmm 0.156000 3 0.000000 |
| 2289 |
|
|
CT CT CT HP Charmm 0.156000 3 0.000000 |
| 2290 |
|
|
C CT CT C Charmm 0.156000 3 0.000000 |
| 2291 |
|
|
C CT CT CA Charmm 0.156000 3 0.000000 |
| 2292 |
|
|
C CT CT CC Charmm 0.156000 3 0.000000 |
| 2293 |
|
|
C CT CT C* Charmm 0.156000 3 0.000000 |
| 2294 |
|
|
C CT CT N Charmm 0.156000 3 0.000000 |
| 2295 |
|
|
C CT CT N3 Charmm 0.156000 3 0.000000 |
| 2296 |
|
|
C CT CT OH Charmm 0.156000 3 0.000000 |
| 2297 |
|
|
C CT CT S Charmm 0.156000 3 0.000000 |
| 2298 |
|
|
C CT CT SH Charmm 0.156000 3 0.000000 |
| 2299 |
|
|
C CT CT HC Charmm 0.156000 3 0.000000 |
| 2300 |
|
|
C CT CT H1 Charmm 0.156000 3 0.000000 |
| 2301 |
|
|
C CT CT HP Charmm 0.156000 3 0.000000 |
| 2302 |
|
|
CA CT CT N Charmm 0.156000 3 0.000000 |
| 2303 |
|
|
CA CT CT N3 Charmm 0.156000 3 0.000000 |
| 2304 |
|
|
CA CT CT H1 Charmm 0.156000 3 0.000000 |
| 2305 |
|
|
CA CT CT HP Charmm 0.156000 3 0.000000 |
| 2306 |
|
|
CC CT CT N Charmm 0.156000 3 0.000000 |
| 2307 |
|
|
CC CT CT N3 Charmm 0.156000 3 0.000000 |
| 2308 |
|
|
CC CT CT H1 Charmm 0.156000 3 0.000000 |
| 2309 |
|
|
CC CT CT HP Charmm 0.156000 3 0.000000 |
| 2310 |
|
|
C* CT CT N Charmm 0.156000 3 0.000000 |
| 2311 |
|
|
C* CT CT N3 Charmm 0.156000 3 0.000000 |
| 2312 |
|
|
C* CT CT H1 Charmm 0.156000 3 0.000000 |
| 2313 |
|
|
C* CT CT HP Charmm 0.156000 3 0.000000 |
| 2314 |
|
|
N CT CT OH Charmm 0.156000 3 0.000000 |
| 2315 |
|
|
N CT CT S Charmm 0.156000 3 0.000000 |
| 2316 |
|
|
N CT CT SH Charmm 0.156000 3 0.000000 |
| 2317 |
|
|
N CT CT HC Charmm 0.156000 3 0.000000 |
| 2318 |
|
|
N CT CT H1 Charmm 0.156000 3 0.000000 |
| 2319 |
|
|
N* CT CT OH Charmm 0.156000 3 0.000000 |
| 2320 |
|
|
N* CT CT HC Charmm 0.156000 3 0.000000 |
| 2321 |
|
|
N* CT CT H1 Charmm 0.156000 3 0.000000 |
| 2322 |
|
|
N2 CT CT HC Charmm 0.156000 3 0.000000 |
| 2323 |
|
|
N3 CT CT OH Charmm 0.156000 3 0.000000 |
| 2324 |
|
|
N3 CT CT S Charmm 0.156000 3 0.000000 |
| 2325 |
|
|
N3 CT CT SH Charmm 0.156000 3 0.000000 |
| 2326 |
|
|
N3 CT CT HC Charmm 0.156000 3 0.000000 |
| 2327 |
|
|
N3 CT CT H1 Charmm 0.156000 3 0.000000 |
| 2328 |
|
|
OH CT CT N* Charmm 0.156000 3 0.000000 |
| 2329 |
|
|
OH CT CT OH Charmm 0.144000 3 0.000000 1.175 2 0 |
| 2330 |
|
|
OH CT CT OS Charmm 0.144000 3 0.000000 1.175 2 0 |
| 2331 |
|
|
OH CT CT HC Charmm 0.156000 3 0.000000 0.25 1 0 |
| 2332 |
|
|
OH CT CT H1 Charmm 0.156000 3 0.000000 |
| 2333 |
|
|
OH CT CT H2 Charmm 0.156000 3 0.000000 |
| 2334 |
|
|
OH CT CT HP Charmm 0.156000 3 0.000000 |
| 2335 |
|
|
OS CT CT OS Charmm 0.144000 3 0.000000 1.175 2 0 |
| 2336 |
|
|
OS CT CT HC Charmm 0.156000 3 0.000000 0.25 1 0 |
| 2337 |
|
|
OS CT CT H1 Charmm 0.156000 3 0.000000 |
| 2338 |
|
|
S CT CT HC Charmm 0.156000 3 0.000000 |
| 2339 |
|
|
S CT CT H1 Charmm 0.156000 3 0.000000 |
| 2340 |
|
|
S CT CT HP Charmm 0.156000 3 0.000000 |
| 2341 |
|
|
SH CT CT H1 Charmm 0.156000 3 0.000000 |
| 2342 |
|
|
SH CT CT HP Charmm 0.156000 3 0.000000 |
| 2343 |
|
|
HC CT CT HC Charmm 0.150000 3 0.000000 |
| 2344 |
|
|
HC CT CT H1 Charmm 0.156000 3 0.000000 |
| 2345 |
|
|
HC CT CT H2 Charmm 0.156000 3 0.000000 |
| 2346 |
|
|
HC CT CT HP Charmm 0.156000 3 0.000000 |
| 2347 |
|
|
H1 CT CT H1 Charmm 0.156000 3 0.000000 |
| 2348 |
|
|
H1 CT CT H2 Charmm 0.156000 3 0.000000 |
| 2349 |
|
|
H1 CT CT HP Charmm 0.156000 3 0.000000 |
| 2350 |
|
|
CT CT C N Charmm 0.070000 2 0.000000 0.1 4 0 |
| 2351 |
|
|
CT CT C O Charmm 0.000000 2 0.000000 |
| 2352 |
|
|
CT CT C O2 Charmm 0.000000 2 0.000000 |
| 2353 |
|
|
N CT C N Charmm 1.700000 1 180.000000 2.0 2 180 |
| 2354 |
|
|
N CT C O Charmm 0.000000 2 0.000000 |
| 2355 |
|
|
N CT C O2 Charmm 0.000000 2 0.000000 |
| 2356 |
|
|
N3 CT C N Charmm 0.000000 2 0.000000 |
| 2357 |
|
|
N3 CT C O Charmm 0.000000 2 0.000000 |
| 2358 |
|
|
N3 CT C O2 Charmm 0.000000 2 0.000000 |
| 2359 |
|
|
HC CT C N Charmm 0.000000 2 0.000000 |
| 2360 |
|
|
HC CT C O Charmm 0.800000 1 0.000000 0.08 3 180 |
| 2361 |
|
|
HC CT C O2 Charmm 0.000000 2 0.000000 |
| 2362 |
|
|
H1 CT C N Charmm 0.000000 2 0.000000 |
| 2363 |
|
|
H1 CT C O Charmm 0.800000 1 0.000000 0.08 3 180 |
| 2364 |
|
|
H1 CT C O2 Charmm 0.000000 2 0.000000 |
| 2365 |
|
|
CT CT CA CA Charmm 0.000000 2 0.000000 |
| 2366 |
|
|
HC CT CA CA Charmm 0.000000 2 0.000000 |
| 2367 |
|
|
HC CT CM C Charmm 0.000000 3 0.000000 |
| 2368 |
|
|
HC CT CM CM Charmm 1.150000 1 0.000000 0.38 3 180 |
| 2369 |
|
|
CT CT CC CV Charmm 0.000000 2 0.000000 |
| 2370 |
|
|
CT CT CC CW Charmm 0.000000 2 0.000000 |
| 2371 |
|
|
CT CT CC NA Charmm 0.000000 2 0.000000 |
| 2372 |
|
|
CT CT CC NB Charmm 0.000000 2 0.000000 |
| 2373 |
|
|
HC CT CC CV Charmm 0.000000 2 0.000000 |
| 2374 |
|
|
HC CT CC CW Charmm 0.000000 2 0.000000 |
| 2375 |
|
|
HC CT CC NA Charmm 0.000000 2 0.000000 |
| 2376 |
|
|
HC CT CC NB Charmm 0.000000 2 0.000000 |
| 2377 |
|
|
CT CT C* CW Charmm 0.000000 2 0.000000 |
| 2378 |
|
|
CT CT C* CB Charmm 0.000000 2 0.000000 |
| 2379 |
|
|
HC CT C* CW Charmm 0.000000 2 0.000000 |
| 2380 |
|
|
HC CT C* CB Charmm 0.000000 2 0.000000 |
| 2381 |
|
|
CT CT N CT Charmm 0.000000 2 0.000000 |
| 2382 |
|
|
CT CT N C Charmm 0.530000 1 0.000000 0.15 3 180 0.5 4 180 |
| 2383 |
|
|
CT CT N H Charmm 0.000000 2 0.000000 |
| 2384 |
|
|
C CT N CT Charmm 0.000000 2 0.000000 |
| 2385 |
|
|
C CT N C Charmm 0.800000 1 0.000000 0.85 2 180 |
| 2386 |
|
|
C CT N H Charmm 0.000000 2 0.000000 |
| 2387 |
|
|
H1 CT N CT Charmm 0.000000 2 0.000000 |
| 2388 |
|
|
H1 CT N C Charmm 0.000000 2 0.000000 |
| 2389 |
|
|
H1 CT N H Charmm 0.000000 2 0.000000 |
| 2390 |
|
|
CT CT N* C Charmm 0.000000 2 0.000000 |
| 2391 |
|
|
CT CT N* CM Charmm 0.000000 2 0.000000 |
| 2392 |
|
|
CT CT N* CB Charmm 0.000000 2 0.000000 |
| 2393 |
|
|
CT CT N* CK Charmm 0.000000 2 0.000000 |
| 2394 |
|
|
OS CT N* C Charmm 0.000000 2 0.000000 |
| 2395 |
|
|
OS CT N* CM Charmm 0.000000 2 180.000000 2.5 1 0 |
| 2396 |
|
|
OS CT N* CB Charmm 0.000000 2 0.000000 |
| 2397 |
|
|
OS CT N* CK Charmm 0.000000 2 180.000000 2.5 1 0 |
| 2398 |
|
|
H2 CT N* C Charmm 0.000000 2 0.000000 |
| 2399 |
|
|
H2 CT N* CM Charmm 0.000000 2 0.000000 |
| 2400 |
|
|
H2 CT N* CB Charmm 0.000000 2 0.000000 |
| 2401 |
|
|
H2 CT N* CK Charmm 0.000000 2 0.000000 |
| 2402 |
|
|
CT CT N2 CA Charmm 0.000000 3 0.000000 |
| 2403 |
|
|
CT CT N2 H Charmm 0.000000 3 0.000000 |
| 2404 |
|
|
H1 CT N2 CA Charmm 0.000000 3 0.000000 |
| 2405 |
|
|
H1 CT N2 H Charmm 0.000000 3 0.000000 |
| 2406 |
|
|
CT CT N3 CT Charmm 0.156000 3 0.000000 |
| 2407 |
|
|
CT CT N3 H Charmm 0.156000 3 0.000000 |
| 2408 |
|
|
C CT N3 CT Charmm 0.156000 3 0.000000 |
| 2409 |
|
|
C CT N3 H Charmm 0.156000 3 0.000000 |
| 2410 |
|
|
H1 CT N3 CT Charmm 0.156000 3 0.000000 |
| 2411 |
|
|
H1 CT N3 H Charmm 0.156000 3 0.000000 |
| 2412 |
|
|
HP CT N3 CT Charmm 0.156000 3 0.000000 |
| 2413 |
|
|
HP CT N3 H Charmm 0.156000 3 0.000000 |
| 2414 |
|
|
CT CT OH HO Charmm 0.025000 1 0.000000 0.16 3 0 |
| 2415 |
|
|
H1 CT OH HO Charmm 0.167000 3 0.000000 |
| 2416 |
|
|
CT CT OS CT Charmm 0.383000 3 0.000000 0.1 2 180 |
| 2417 |
|
|
CT CT OS C Charmm 0.383000 3 0.000000 0.8 1 180 |
| 2418 |
|
|
CT CT OS P Charmm 0.383000 3 0.000000 |
| 2419 |
|
|
N* CT OS CT Charmm 0.383000 3 0.000000 0.65 2 0 |
| 2420 |
|
|
OS CT OS CT Charmm 1.350000 1 180.000000 0.85 3 180 0.1 3 0 |
| 2421 |
|
|
OS CT OS CT Charmm 0.850000 2 180.000000 0.1 3 0 |
| 2422 |
|
|
OS CT OS CT Charmm 0.850000 2 180.000000 0.1 3 0 |
| 2423 |
|
|
H1 CT OS CT Charmm 0.383000 3 0.000000 |
| 2424 |
|
|
H1 CT OS P Charmm 0.383000 3 0.000000 |
| 2425 |
|
|
H2 CT OS CT Charmm 0.383000 3 0.000000 |
| 2426 |
|
|
CT CT S CT Charmm 0.333000 3 0.000000 |
| 2427 |
|
|
CT CT S S Charmm 0.333000 3 0.000000 |
| 2428 |
|
|
H1 CT S CT Charmm 0.333000 3 0.000000 |
| 2429 |
|
|
H1 CT S S Charmm 0.333000 3 0.000000 |
| 2430 |
|
|
CT CT SH HS Charmm 0.250000 3 0.000000 |
| 2431 |
|
|
H1 CT SH HS Charmm 0.250000 3 0.000000 |
| 2432 |
|
|
NA C CM CT Charmm 2.175000 2 180.000000 |
| 2433 |
|
|
NA C CM CM Charmm 2.175000 2 180.000000 |
| 2434 |
|
|
NA C CM HA Charmm 2.175000 2 180.000000 |
| 2435 |
|
|
O C CM CT Charmm 2.175000 2 180.000000 |
| 2436 |
|
|
O C CM CM Charmm 2.175000 2 180.000000 0.3 3 0 |
| 2437 |
|
|
O C CM HA Charmm 2.175000 2 180.000000 |
| 2438 |
|
|
NA C CB CB Charmm 3.000000 2 180.000000 |
| 2439 |
|
|
NA C CB NB Charmm 3.000000 2 180.000000 |
| 2440 |
|
|
O C CB CB Charmm 3.000000 2 180.000000 |
| 2441 |
|
|
O C CB NB Charmm 3.000000 2 180.000000 |
| 2442 |
|
|
CT C N CT Charmm 2.500000 2 180.000000 |
| 2443 |
|
|
CT C N H Charmm 2.500000 2 180.000000 |
| 2444 |
|
|
O C N CT Charmm 2.500000 2 180.000000 |
| 2445 |
|
|
O C N H Charmm 2.000000 1 0.000000 2.5 2 180 |
| 2446 |
|
|
CM C NA C Charmm 1.350000 2 180.000000 |
| 2447 |
|
|
CM C NA H Charmm 1.350000 2 180.000000 |
| 2448 |
|
|
CB C NA CA Charmm 1.350000 2 180.000000 |
| 2449 |
|
|
CB C NA H Charmm 1.350000 2 180.000000 |
| 2450 |
|
|
N* C NA C Charmm 1.350000 2 180.000000 |
| 2451 |
|
|
N* C NA H Charmm 1.350000 2 180.000000 |
| 2452 |
|
|
O C NA C Charmm 1.350000 2 180.000000 |
| 2453 |
|
|
O C NA CA Charmm 1.350000 2 180.000000 |
| 2454 |
|
|
O C NA H Charmm 1.350000 2 180.000000 |
| 2455 |
|
|
N* C NC CA Charmm 4.000000 2 180.000000 |
| 2456 |
|
|
O C NC CA Charmm 4.000000 2 180.000000 |
| 2457 |
|
|
NA C N* CT Charmm 1.450000 2 180.000000 |
| 2458 |
|
|
NA C N* CM Charmm 1.450000 2 180.000000 |
| 2459 |
|
|
NC C N* CT Charmm 1.450000 2 180.000000 |
| 2460 |
|
|
NC C N* CM Charmm 1.450000 2 180.000000 |
| 2461 |
|
|
O C N* CT Charmm 1.450000 2 180.000000 |
| 2462 |
|
|
O C N* CM Charmm 1.450000 2 180.000000 |
| 2463 |
|
|
O C OH HO Charmm 1.900000 1 0.000000 2.3 2 180 |
| 2464 |
|
|
O C OS CT Charmm 1.400000 1 180.000000 2.7 2 180 |
| 2465 |
|
|
CT CA CA CA Charmm 3.625000 2 180.000000 |
| 2466 |
|
|
CT CA CA HA Charmm 3.625000 2 180.000000 |
| 2467 |
|
|
CA CA CA CA Charmm 3.625000 2 180.000000 |
| 2468 |
|
|
CA CA CA CB Charmm 3.625000 2 180.000000 |
| 2469 |
|
|
CA CA CA CN Charmm 3.625000 2 180.000000 |
| 2470 |
|
|
CA CA CA OH Charmm 3.625000 2 180.000000 |
| 2471 |
|
|
CA CA CA HA Charmm 3.625000 2 180.000000 |
| 2472 |
|
|
CB CA CA HA Charmm 3.625000 2 180.000000 |
| 2473 |
|
|
CN CA CA HA Charmm 3.625000 2 180.000000 |
| 2474 |
|
|
OH CA CA HA Charmm 3.625000 2 180.000000 |
| 2475 |
|
|
HA CA CA HA Charmm 3.625000 2 180.000000 |
| 2476 |
|
|
NC CA CM CM Charmm 2.550000 2 180.000000 |
| 2477 |
|
|
NC CA CM HA Charmm 2.550000 2 180.000000 |
| 2478 |
|
|
N2 CA CM CM Charmm 2.550000 2 180.000000 |
| 2479 |
|
|
N2 CA CM HA Charmm 2.550000 2 180.000000 |
| 2480 |
|
|
CA CA CB C* Charmm 3.500000 2 180.000000 |
| 2481 |
|
|
CA CA CB CN Charmm 3.500000 2 180.000000 |
| 2482 |
|
|
NC CA CB CB Charmm 3.500000 2 180.000000 |
| 2483 |
|
|
NC CA CB NB Charmm 3.500000 2 180.000000 |
| 2484 |
|
|
N2 CA CB CB Charmm 3.500000 2 180.000000 |
| 2485 |
|
|
N2 CA CB NB Charmm 3.500000 2 180.000000 |
| 2486 |
|
|
HA CA CB C* Charmm 3.500000 2 180.000000 |
| 2487 |
|
|
HA CA CB CN Charmm 3.500000 2 180.000000 |
| 2488 |
|
|
CA CA CN CB Charmm 3.625000 2 180.000000 |
| 2489 |
|
|
CA CA CN NA Charmm 3.625000 2 180.000000 |
| 2490 |
|
|
HA CA CN CB Charmm 3.625000 2 180.000000 |
| 2491 |
|
|
HA CA CN NA Charmm 3.625000 2 180.000000 |
| 2492 |
|
|
NC CA NA C Charmm 1.500000 2 180.000000 |
| 2493 |
|
|
NC CA NA H Charmm 1.500000 2 180.000000 |
| 2494 |
|
|
N2 CA NA C Charmm 1.500000 2 180.000000 |
| 2495 |
|
|
N2 CA NA H Charmm 1.500000 2 180.000000 |
| 2496 |
|
|
CM CA NC C Charmm 4.800000 2 180.000000 |
| 2497 |
|
|
CB CA NC CQ Charmm 4.800000 2 180.000000 |
| 2498 |
|
|
NA CA NC CB Charmm 4.800000 2 180.000000 |
| 2499 |
|
|
N2 CA NC C Charmm 4.800000 2 180.000000 |
| 2500 |
|
|
N2 CA NC CB Charmm 4.800000 2 180.000000 |
| 2501 |
|
|
N2 CA NC CQ Charmm 4.800000 2 180.000000 |
| 2502 |
|
|
CM CA N2 H Charmm 2.400000 2 180.000000 |
| 2503 |
|
|
CB CA N2 H Charmm 2.400000 2 180.000000 |
| 2504 |
|
|
NA CA N2 H Charmm 2.400000 2 180.000000 |
| 2505 |
|
|
NC CA N2 H Charmm 2.400000 2 180.000000 |
| 2506 |
|
|
N2 CA N2 CT Charmm 2.400000 2 180.000000 |
| 2507 |
|
|
N2 CA N2 H Charmm 2.400000 2 180.000000 |
| 2508 |
|
|
CA CA OH HO Charmm 0.900000 2 180.000000 |
| 2509 |
|
|
CT CM CM CT Charmm 1.900000 1 180.000000 6.65 2 180 |
| 2510 |
|
|
CT CM CM N* Charmm 6.650000 2 180.000000 |
| 2511 |
|
|
CT CM CM H4 Charmm 6.650000 2 180.000000 |
| 2512 |
|
|
C CM CM N* Charmm 6.650000 2 180.000000 |
| 2513 |
|
|
C CM CM H4 Charmm 6.650000 2 180.000000 |
| 2514 |
|
|
CA CM CM N* Charmm 6.650000 2 180.000000 |
| 2515 |
|
|
CA CM CM H4 Charmm 6.650000 2 180.000000 |
| 2516 |
|
|
HA CM CM N* Charmm 6.650000 2 180.000000 |
| 2517 |
|
|
HA CM CM H4 Charmm 6.650000 2 180.000000 |
| 2518 |
|
|
CM CM N* CT Charmm 1.850000 2 180.000000 |
| 2519 |
|
|
CM CM N* C Charmm 1.850000 2 180.000000 |
| 2520 |
|
|
H4 CM N* CT Charmm 1.850000 2 180.000000 |
| 2521 |
|
|
H4 CM N* C Charmm 1.850000 2 180.000000 |
| 2522 |
|
|
CT CC CV NB Charmm 5.150000 2 180.000000 |
| 2523 |
|
|
CT CC CV H4 Charmm 5.150000 2 180.000000 |
| 2524 |
|
|
NA CC CV NB Charmm 5.150000 2 180.000000 |
| 2525 |
|
|
NA CC CV H4 Charmm 5.150000 2 180.000000 |
| 2526 |
|
|
CT CC CW NA Charmm 5.375000 2 180.000000 |
| 2527 |
|
|
CT CC CW H4 Charmm 5.375000 2 180.000000 |
| 2528 |
|
|
NA CC CW NA Charmm 5.375000 2 180.000000 |
| 2529 |
|
|
NA CC CW H4 Charmm 5.375000 2 180.000000 |
| 2530 |
|
|
NB CC CW NA Charmm 5.375000 2 180.000000 |
| 2531 |
|
|
NB CC CW H4 Charmm 5.375000 2 180.000000 |
| 2532 |
|
|
CT CC NA CR Charmm 1.400000 2 180.000000 |
| 2533 |
|
|
CT CC NA H Charmm 1.400000 2 180.000000 |
| 2534 |
|
|
CV CC NA CR Charmm 1.400000 2 180.000000 |
| 2535 |
|
|
CV CC NA H Charmm 1.400000 2 180.000000 |
| 2536 |
|
|
CW CC NA CR Charmm 1.400000 2 180.000000 |
| 2537 |
|
|
CW CC NA H Charmm 1.400000 2 180.000000 |
| 2538 |
|
|
CT CC NB CR Charmm 2.400000 2 180.000000 |
| 2539 |
|
|
CW CC NB CR Charmm 2.400000 2 180.000000 |
| 2540 |
|
|
CC CV NB CR Charmm 2.400000 2 180.000000 |
| 2541 |
|
|
H4 CV NB CR Charmm 2.400000 2 180.000000 |
| 2542 |
|
|
NA CW C* CT Charmm 6.525000 2 180.000000 |
| 2543 |
|
|
NA CW C* CB Charmm 6.525000 2 180.000000 |
| 2544 |
|
|
H4 CW C* CT Charmm 6.525000 2 180.000000 |
| 2545 |
|
|
H4 CW C* CB Charmm 6.525000 2 180.000000 |
| 2546 |
|
|
CC CW NA CR Charmm 1.500000 2 180.000000 |
| 2547 |
|
|
CC CW NA H Charmm 1.500000 2 180.000000 |
| 2548 |
|
|
C* CW NA CN Charmm 1.500000 2 180.000000 |
| 2549 |
|
|
C* CW NA H Charmm 1.500000 2 180.000000 |
| 2550 |
|
|
H4 CW NA CR Charmm 1.500000 2 180.000000 |
| 2551 |
|
|
H4 CW NA CN Charmm 1.500000 2 180.000000 |
| 2552 |
|
|
H4 CW NA H Charmm 1.500000 2 180.000000 |
| 2553 |
|
|
NA CR NA CC Charmm 2.325000 2 180.000000 |
| 2554 |
|
|
NA CR NA CW Charmm 2.325000 2 180.000000 |
| 2555 |
|
|
NA CR NA H Charmm 2.325000 2 180.000000 |
| 2556 |
|
|
NB CR NA CC Charmm 2.325000 2 180.000000 |
| 2557 |
|
|
NB CR NA CW Charmm 2.325000 2 180.000000 |
| 2558 |
|
|
NB CR NA H Charmm 2.325000 2 180.000000 |
| 2559 |
|
|
H5 CR NA CC Charmm 2.325000 2 180.000000 |
| 2560 |
|
|
H5 CR NA CW Charmm 2.325000 2 180.000000 |
| 2561 |
|
|
H5 CR NA H Charmm 2.325000 2 180.000000 |
| 2562 |
|
|
NA CR NB CC Charmm 5.000000 2 180.000000 |
| 2563 |
|
|
NA CR NB CV Charmm 5.000000 2 180.000000 |
| 2564 |
|
|
H5 CR NB CC Charmm 5.000000 2 180.000000 |
| 2565 |
|
|
H5 CR NB CV Charmm 5.000000 2 180.000000 |
| 2566 |
|
|
C CB CB NC Charmm 5.450000 2 180.000000 |
| 2567 |
|
|
C CB CB N* Charmm 5.450000 2 180.000000 |
| 2568 |
|
|
CA CB CB NC Charmm 5.450000 2 180.000000 |
| 2569 |
|
|
CA CB CB N* Charmm 5.450000 2 180.000000 |
| 2570 |
|
|
NB CB CB NC Charmm 5.450000 2 180.000000 |
| 2571 |
|
|
NB CB CB N* Charmm 5.450000 2 180.000000 |
| 2572 |
|
|
CA CB C* CT Charmm 1.675000 2 180.000000 |
| 2573 |
|
|
CA CB C* CW Charmm 1.675000 2 180.000000 |
| 2574 |
|
|
CN CB C* CT Charmm 1.675000 2 180.000000 |
| 2575 |
|
|
CN CB C* CW Charmm 1.675000 2 180.000000 |
| 2576 |
|
|
CA CB CN CA Charmm 3.000000 2 180.000000 |
| 2577 |
|
|
CA CB CN NA Charmm 3.000000 2 180.000000 |
| 2578 |
|
|
C* CB CN CA Charmm 3.000000 2 180.000000 |
| 2579 |
|
|
C* CB CN NA Charmm 3.000000 2 180.000000 |
| 2580 |
|
|
C CB NB CK Charmm 2.550000 2 180.000000 |
| 2581 |
|
|
CA CB NB CK Charmm 2.550000 2 180.000000 |
| 2582 |
|
|
CB CB NB CK Charmm 2.550000 2 180.000000 |
| 2583 |
|
|
CB CB NC CA Charmm 4.150000 2 180.000000 |
| 2584 |
|
|
CB CB NC CQ Charmm 4.150000 2 180.000000 |
| 2585 |
|
|
N* CB NC CA Charmm 4.150000 2 180.000000 |
| 2586 |
|
|
N* CB NC CQ Charmm 4.150000 2 180.000000 |
| 2587 |
|
|
CB CB N* CT Charmm 1.650000 2 180.000000 |
| 2588 |
|
|
CB CB N* CK Charmm 1.650000 2 180.000000 |
| 2589 |
|
|
NC CB N* CT Charmm 1.650000 2 180.000000 |
| 2590 |
|
|
NC CB N* CK Charmm 1.650000 2 180.000000 |
| 2591 |
|
|
CA CN NA CW Charmm 1.525000 2 180.000000 |
| 2592 |
|
|
CA CN NA H Charmm 1.525000 2 180.000000 |
| 2593 |
|
|
CB CN NA CW Charmm 1.525000 2 180.000000 |
| 2594 |
|
|
CB CN NA H Charmm 1.525000 2 180.000000 |
| 2595 |
|
|
N* CK NB CB Charmm 10.000000 2 180.000000 |
| 2596 |
|
|
H5 CK NB CB Charmm 10.000000 2 180.000000 |
| 2597 |
|
|
NB CK N* CT Charmm 1.700000 2 180.000000 |
| 2598 |
|
|
NB CK N* CB Charmm 1.700000 2 180.000000 |
| 2599 |
|
|
H5 CK N* CT Charmm 1.700000 2 180.000000 |
| 2600 |
|
|
H5 CK N* CB Charmm 1.700000 2 180.000000 |
| 2601 |
|
|
NC CQ NC CA Charmm 6.800000 2 180.000000 |
| 2602 |
|
|
NC CQ NC CB Charmm 6.800000 2 180.000000 |
| 2603 |
|
|
H5 CQ NC CA Charmm 6.800000 2 180.000000 |
| 2604 |
|
|
H5 CQ NC CB Charmm 6.800000 2 180.000000 |
| 2605 |
|
|
HO OH P OS Charmm 0.250000 3 0.000000 |
| 2606 |
|
|
HO OH P O2 Charmm 0.250000 3 0.000000 |
| 2607 |
|
|
CT OS P OH Charmm 0.250000 3 0.000000 1.2 2 0 |
| 2608 |
|
|
CT OS P OS Charmm 0.250000 3 0.000000 1.2 2 0 |
| 2609 |
|
|
CT OS P O2 Charmm 0.250000 3 0.000000 |
| 2610 |
|
|
CT S S CT Charmm 3.500000 2 0.000000 0.6 3 0 |
| 2611 |
gezelter |
1414 |
CT C OH HO Charmm 2.30000000 2 180.0 |
| 2612 |
gezelter |
1270 |
end TorsionTypes |
| 2613 |
|
|
|
| 2614 |
|
|
|
| 2615 |
gezelter |
1278 |
begin InversionTypes |
| 2616 |
cli2 |
1289 |
C CT N O AmberImproper 10.500000 |
| 2617 |
|
|
C CM NA O AmberImproper 10.500000 |
| 2618 |
|
|
C CB NA O AmberImproper 10.500000 |
| 2619 |
|
|
C N* NA O AmberImproper 10.500000 |
| 2620 |
|
|
C CT O2 O2 AmberImproper 10.500000 |
| 2621 |
|
|
CA CA CA CT AmberImproper 1.100000 |
| 2622 |
|
|
CA CA CA OH AmberImproper 1.100000 |
| 2623 |
|
|
CA CA CA HA AmberImproper 1.100000 |
| 2624 |
|
|
CA CN CA HA AmberImproper 1.100000 |
| 2625 |
|
|
CA NC CM N2 AmberImproper 1.100000 |
| 2626 |
|
|
CA CA CB HA AmberImproper 1.100000 |
| 2627 |
|
|
CA CB NC N2 AmberImproper 1.100000 |
| 2628 |
|
|
CA NA NC N2 AmberImproper 1.100000 |
| 2629 |
|
|
CA N2 N2 N2 AmberImproper 10.500000 |
| 2630 |
|
|
CM CM CA HA AmberImproper 1.100000 |
| 2631 |
|
|
CM C CM CT AmberImproper 1.100000 |
| 2632 |
|
|
CM C CM HA AmberImproper 1.100000 |
| 2633 |
|
|
CM N* CM H4 AmberImproper 1.100000 |
| 2634 |
|
|
CC NA CV CT AmberImproper 1.100000 |
| 2635 |
|
|
CC NA CW CT AmberImproper 1.100000 |
| 2636 |
|
|
CC NB CW CT AmberImproper 1.100000 |
| 2637 |
|
|
CV CC NB H4 AmberImproper 1.100000 |
| 2638 |
|
|
CW CC NA H4 AmberImproper 1.100000 |
| 2639 |
|
|
CW C* NA H4 AmberImproper 1.100000 |
| 2640 |
|
|
CR NA NA H5 AmberImproper 1.100000 |
| 2641 |
|
|
CR NB NA H5 AmberImproper 1.100000 |
| 2642 |
|
|
CR NA NB H5 AmberImproper 1.100000 |
| 2643 |
|
|
C* CW CB CT AmberImproper 1.100000 |
| 2644 |
|
|
CK NB N* H5 AmberImproper 1.100000 |
| 2645 |
|
|
CQ NC NC H5 AmberImproper 1.100000 |
| 2646 |
|
|
N C CT CT AmberImproper 1.000000 |
| 2647 |
|
|
N C CT H AmberImproper 1.000000 |
| 2648 |
|
|
N C H H AmberImproper 1.000000 |
| 2649 |
|
|
NA C C H AmberImproper 1.000000 |
| 2650 |
|
|
NA C CA H AmberImproper 1.000000 |
| 2651 |
|
|
NA CR CW H AmberImproper 1.000000 |
| 2652 |
|
|
NA CC CR H AmberImproper 1.000000 |
| 2653 |
|
|
NA CW CN H AmberImproper 1.000000 |
| 2654 |
|
|
N* CM C CT AmberImproper 1.000000 |
| 2655 |
|
|
N* CK CB CT AmberImproper 1.000000 |
| 2656 |
|
|
N2 CT CA H AmberImproper 1.000000 |
| 2657 |
|
|
N2 CA H H AmberImproper 1.000000 |
| 2658 |
gezelter |
1414 |
C CT OH O2 AmberImproper 10.5 |
| 2659 |
gezelter |
1278 |
end InversionTypes |
| 2660 |
gezelter |
1270 |
|
