Hi,
I tried to do docking with Chimera, but I aced an error. The process I used is:
Tools - structure binding- dock prep -uncheck write mol2 file ok next step add Gasteiger charge ok
I used several frames of a MD simulation of modelled 3CQU6 protein, in water for Docking and I faced the same error for all pdb files.
Please let me know how to resolve the problem.
Thank you in advanced
Model 0 (frame_1001000_model1.pdb) appears to be a protein without secondary structure assignments.
Automatically computing assignments using 'ksdssp' and parameter values:
energy cutoff -0.5
minimum helix length 3
minimum strand length 3
Use command 'help ksdssp' for more information.
Residues with incomplete side chains:
ILE 6
ILE 19
ILE 36
ILE 74
ILE 75
ILE 84
ILE 103
ILE 165
ILE 180
ILE 186
ILE 257
ILE 288
ILE 290
ILE 300
ILE 361
ILE 366
ILE 402
ILE 411
ILE 447
ILE 449
Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True'
ILE 6: phi -77.4, psi 129.6 trans
Chi angles for ILE 6: -55.1
ILE 19: phi -78.2, psi 162.7 trans
Chi angles for ILE 19: 76.7
ILE 36: phi -122.2, psi 128.4 trans
Chi angles for ILE 36: -55.1
ILE 74: phi -136.5, psi 119.3 trans
Chi angles for ILE 74: -40.3
ILE 75: phi -110.2, psi 156.4 trans
Chi angles for ILE 75: 61.0
ILE 84: phi -109.4, psi 143.1 trans
Chi angles for ILE 84: -158.3
ILE 103: phi -57.4, psi -37.7 trans
Chi angles for ILE 103: -68.6
ILE 165: phi -131.8, psi 170.4 trans
Chi angles for ILE 165: 60.6
ILE 180: phi -125.3, psi 108.1 trans
Chi angles for ILE 180: -55.2
ILE 186: phi -93.0, psi 145.1 trans
Chi angles for ILE 186: 56.5
ILE 257: phi -67.9, psi -35.9 trans
Chi angles for ILE 257: -60.0
ILE 288: phi -112.5, psi 145.4 trans
Chi angles for ILE 288: 62.8
ILE 290: phi -94.7, psi 123.7 trans
Chi angles for ILE 290: -48.4
ILE 300: phi -73.4, psi 134.5 trans
Chi angles for ILE 300: -66.4
ILE 361: phi -79.0, psi -30.9 trans
Chi angles for ILE 361: -176.4
ILE 366: phi -127.0, psi 128.1 trans
Chi angles for ILE 366: -63.8
ILE 402: phi -61.0, psi -39.2 trans
Chi angles for ILE 402: -52.7
ILE 411: phi -89.8, psi 134.0 trans
Chi angles for ILE 411: -65.6
ILE 447: phi -79.9, psi 129.4 trans
Chi angles for ILE 447: -42.2
ILE 449: phi -73.8, psi 174.9 trans
Chi angles for ILE 449: 72.4
Applying ILE rotamer (chi angles: 63.1 170.6) to ILE 19
Applying ILE rotamer (chi angles: -174.1 70.6) to ILE 84
Applying ILE rotamer (chi angles: -60.3 -60.9) to ILE 300
Applying ILE rotamer (chi angles: -56.7 92.3) to ILE 74
Applying ILE rotamer (chi angles: -57.1 -63.4) to ILE 36
Applying ILE rotamer (chi angles: 62.2 171.6) to ILE 165
Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 402
Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 257
Applying ILE rotamer (chi angles: 62.3 170.5) to ILE 449
Applying ILE rotamer (chi angles: -162.1 168.1) to ILE 361
Applying ILE rotamer (chi angles: 61.8 170.9) to ILE 186
Applying ILE rotamer (chi angles: 60.6 171.1) to ILE 288
Applying ILE rotamer (chi angles: 61.7 170.9) to ILE 75
Applying ILE rotamer (chi angles: -61.1 170.2) to ILE 290
Applying ILE rotamer (chi angles: -58.4 -66.3) to ILE 366
Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 6
Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 103
Applying ILE rotamer (chi angles: -58.8 172.2) to ILE 180
Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 447
Applying ILE rotamer (chi angles: -62.1 169.6) to ILE 411
No SEQRES records for frame_1001000_model1.pdb (#0) principal chain; guessing terminii instead
Chain-initial residues that are actual N terminii: MET 1
Chain-initial residues that are not actual N terminii:
Chain-final residues that are actual C terminii: ALA 480
Chain-final residues that are not actual C terminii:
389 hydrogen bonds
Hydrogens added
Charge model: AMBER ff14SB
Non-standard atom names:
LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
MET HN2 (MET 1 HN2)
ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
ARG HC (ARG 15 HC, ARG 23 HC, ARG 25 HC + 27 others)
MET HN3 (MET 1 HN3)
ARG 3HC (ARG 15 3HC, ARG 23 3HC, ARG 25 3HC + 27 others)
ARG 6HC (ARG 15 6HC, ARG 23 6HC, ARG 25 6HC + 27 others)
CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others)
ARG 4HC (ARG 15 4HC, ARG 23 4HC, ARG 25 4HC + 27 others)
TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
ARG 2HC (ARG 15 2HC, ARG 23 2HC, ARG 25 2HC + 27 others)
ARG 1HC (ARG 15 1HC, ARG 23 1HC, ARG 25 1HC + 27 others)
ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
MET HN1 (MET 1 HN1)
ARG 5HC (ARG 15 5HC, ARG 23 5HC, ARG 25 5HC + 27 others)
ARG HH (ARG 15 HH, ARG 15 HH, ARG 15 HH + 117 others)
CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
ALA OT1 (ALA 480 OT1)
MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
ALA OT2 (ALA 480 OT2)
Total charge for #0: -206.220
The following residues had non-integral charges:
MET 1 0.4048
SER 2 -0.6994
ASP 3 -1.2936
VAL 4 -0.2719
ALA 5 -0.2719
ILE 6 -0.2719
VAL 7 -0.2719
LYS 8 0.7253
GLU 9 -1.2936
GLY 10 -0.2719
TRP 11 -0.2719
LEU 12 -0.2719
HIS 13 0.7253
LYS 14 0.7253
ARG 15 -1.4817
GLY 16 -0.2719
GLU 17 -1.2936
TYR 18 -0.2719
ILE 19 -0.2719
LYS 20 0.7253
THR 21 -0.2719
TRP 22 -0.2719
ARG 23 -1.4817
ARG 25 -1.4817
TYR 26 -0.2719
PHE 27 -0.2719
LEU 28 -0.2719
LEU 29 -0.2719
LYS 30 0.7253
ASN 31 -0.2719
ASP 32 -1.2936
GLY 33 -0.2719
THR 34 -0.2719
PHE 35 -0.2719
ILE 36 -0.2719
GLY 37 -0.2719
TYR 38 -0.2719
LYS 39 0.7253
GLU 40 -1.2936
ARG 41 -1.4817
GLN 43 -0.2719
ASP 44 -1.2936
VAL 45 -0.2719
ASP 46 -1.2936
GLN 47 -0.2719
ARG 48 -1.4817
GLU 49 -1.2936
ALA 50 -0.2719
LEU 52 -0.2719
ASN 53 -0.2719
ASN 54 -0.2719
PHE 55 -0.2719
SER 56 -0.6994
VAL 57 -0.2719
ALA 58 -0.2719
GLN 59 -0.2719
CYS 60 -1.2719
GLN 61 -0.2719
LEU 62 -0.2719
MET 63 -0.2719
LYS 64 0.7253
THR 65 -0.2719
GLU 66 -1.2936
ARG 67 -1.4817
ARG 69 -1.4817
ASN 71 -0.2719
THR 72 -0.2719
PHE 73 -0.2719
ILE 74 -0.2719
ILE 75 -0.2719
ARG 76 -1.4817
CYS 77 -1.2719
LEU 78 -0.2719
GLN 79 -0.2719
TRP 80 -0.2719
THR 81 -0.2719
THR 82 -0.2719
VAL 83 -0.2719
ILE 84 -0.2719
GLU 85 -1.2936
ARG 86 -1.4817
THR 87 -0.2719
PHE 88 -0.2719
HIS 89 0.7253
VAL 90 -0.2719
GLU 91 -1.2936
THR 92 -0.2719
GLU 94 -1.2936
GLU 95 -1.2936
ARG 96 -1.4817
GLU 97 -1.2936
GLU 98 -1.2936
TRP 99 -0.2719
THR 100 -0.2719
THR 101 -0.2719
ALA 102 -0.2719
ILE 103 -0.2719
GLN 104 -0.2719
THR 105 -0.2719
VAL 106 -0.2719
ALA 107 -0.2719
ASP 108 -1.2936
GLY 109 -0.2719
LEU 110 -0.2719
LYS 111 0.7253
LYS 112 0.7253
GLN 113 -0.2719
GLU 114 -1.2936
GLU 115 -1.2936
GLU 116 -1.2936
GLU 117 -1.2936
MET 118 -0.2719
ASP 119 -1.2936
PHE 120 -0.2719
ARG 121 -1.4817
SER 122 -0.6994
GLY 123 -0.2719
SER 124 -0.6994
SER 126 -0.6994
ASP 127 -1.2936
ASN 128 -0.2719
SER 129 -0.6994
GLY 130 -0.2719
ALA 131 -0.2719
GLU 132 -1.2936
GLU 133 -1.2936
MET 134 -0.2719
GLU 135 -1.2936
VAL 136 -0.2719
SER 137 -0.6994
LEU 138 -0.2719
ALA 139 -0.2719
LYS 140 0.7253
LYS 142 0.7253
HIS 143 0.7253
ARG 144 -1.4817
VAL 145 -0.2719
THR 146 -0.2719
MET 147 -0.2719
ASN 148 -0.2719
GLU 149 -1.2936
PHE 150 -0.2719
GLU 151 -1.2936
TYR 152 -0.2719
LEU 153 -0.2719
LYS 154 0.7253
LEU 155 -0.2719
LEU 156 -0.2719
GLY 157 -0.2719
LYS 158 0.7253
GLY 159 -0.2719
THR 160 -0.2719
PHE 161 -0.2719
GLY 162 -0.2719
LYS 163 0.7253
VAL 164 -0.2719
ILE 165 -0.2719
LEU 166 -0.2719
VAL 167 -0.2719
LYS 168 0.7253
GLU 169 -1.2936
LYS 170 0.7253
ALA 171 -0.2719
THR 172 -0.2719
GLY 173 -0.2719
ARG 174 -1.4817
TYR 175 -0.2719
TYR 176 -0.2719
ALA 177 -0.2719
MET 178 -0.2719
LYS 179 0.7253
ILE 180 -0.2719
LEU 181 -0.2719
LYS 182 0.7253
LYS 183 0.7253
GLU 184 -1.2936
VAL 185 -0.2719
ILE 186 -0.2719
VAL 187 -0.2719
ALA 188 -0.2719
LYS 189 0.7253
ASP 190 -1.2936
GLU 191 -1.2936
VAL 192 -0.2719
ALA 193 -0.2719
HIS 194 0.7253
THR 195 -0.2719
LEU 196 -0.2719
THR 197 -0.2719
GLU 198 -1.2936
ASN 199 -0.2719
ARG 200 -1.4817
VAL 201 -0.2719
LEU 202 -0.2719
GLN 203 -0.2719
ASN 204 -0.2719
SER 205 -0.6994
ARG 206 -1.4817
HIS 207 0.7253
PHE 209 -0.2719
LEU 210 -0.2719
THR 211 -0.2719
ALA 212 -0.2719
LEU 213 -0.2719
LYS 214 0.7253
TYR 215 -0.2719
SER 216 -0.6994
PHE 217 -0.2719
GLN 218 -0.2719
THR 219 -0.2719
HIS 220 0.7253
ASP 221 -1.2936
ARG 222 -1.4817
LEU 223 -0.2719
CYS 224 -1.2719
PHE 225 -0.2719
VAL 226 -0.2719
MET 227 -0.2719
GLU 228 -1.2936
TYR 229 -0.2719
ALA 230 -0.2719
ASN 231 -0.2719
GLY 232 -0.2719
GLY 233 -0.2719
GLU 234 -1.2936
LEU 235 -0.2719
PHE 236 -0.2719
PHE 237 -0.2719
HIS 238 0.7253
LEU 239 -0.2719
SER 240 -0.6994
ARG 241 -1.4817
GLU 242 -1.2936
ARG 243 -1.4817
VAL 244 -0.2719
PHE 245 -0.2719
SER 246 -0.6994
GLU 247 -1.2936
ASP 248 -1.2936
ARG 249 -1.4817
ALA 250 -0.2719
ARG 251 -1.4817
PHE 252 -0.2719
TYR 253 -0.2719
GLY 254 -0.2719
ALA 255 -0.2719
GLU 256 -1.2936
ILE 257 -0.2719
VAL 258 -0.2719
SER 259 -0.6994
ALA 260 -0.2719
LEU 261 -0.2719
ASP 262 -1.2936
TYR 263 -0.2719
LEU 264 -0.2719
HIS 265 0.7253
SER 266 -0.6994
GLU 267 -1.2936
LYS 268 0.7253
ASN 269 -0.2719
VAL 270 -0.2719
VAL 271 -0.2719
TYR 272 -0.2719
ARG 273 -1.4817
ASP 274 -1.2936
LEU 275 -0.2719
LYS 276 0.7253
LEU 277 -0.2719
GLU 278 -1.2936
ASN 279 -0.2719
LEU 280 -0.2719
MET 281 -0.2719
LEU 282 -0.2719
ASP 283 -1.2936
LYS 284 0.7253
ASP 285 -1.2936
GLY 286 -0.2719
HIS 287 0.7253
ILE 288 -0.2719
LYS 289 0.7253
ILE 290 -0.2719
THR 291 -0.2719
ASP 292 -1.2936
PHE 293 -0.2719
GLY 294 -0.2719
LEU 295 -0.2719
CYS 296 -1.2719
LYS 297 0.7253
GLU 298 -1.2936
GLY 299 -0.2719
ILE 300 -0.2719
LYS 301 0.7253
ASP 302 -1.2936
GLY 303 -0.2719
ALA 304 -0.2719
THR 305 -0.2719
MET 306 -0.2719
LYS 307 0.7253
THR 308 -0.2719
PHE 309 -0.2719
CYS 310 -1.2719
GLY 311 -0.2719
THR 312 -0.2719
GLU 314 -1.2936
TYR 315 -0.2719
LEU 316 -0.2719
ALA 317 -0.2719
GLU 319 -1.2936
VAL 320 -0.2719
LEU 321 -0.2719
GLU 322 -1.2936
ASP 323 -1.2936
ASN 324 -0.2719
ASP 325 -1.2936
TYR 326 -0.2719
GLY 327 -0.2719
ARG 328 -1.4817
ALA 329 -0.2719
VAL 330 -0.2719
ASP 331 -1.2936
TRP 332 -0.2719
TRP 333 -0.2719
GLY 334 -0.2719
LEU 335 -0.2719
GLY 336 -0.2719
VAL 337 -0.2719
VAL 338 -0.2719
MET 339 -0.2719
TYR 340 -0.2719
GLU 341 -1.2936
MET 342 -0.2719
MET 343 -0.2719
CYS 344 -1.2719
GLY 345 -0.2719
ARG 346 -1.4817
LEU 347 -0.2719
PHE 349 -0.2719
TYR 350 -0.2719
ASN 351 -0.2719
GLN 352 -0.2719
ASP 353 -1.2936
HIS 354 0.7253
GLU 355 -1.2936
LYS 356 0.7253
LEU 357 -0.2719
PHE 358 -0.2719
GLU 359 -1.2936
LEU 360 -0.2719
ILE 361 -0.2719
LEU 362 -0.2719
MET 363 -0.2719
GLU 364 -1.2936
GLU 365 -1.2936
ILE 366 -0.2719
ARG 367 -1.4817
PHE 368 -0.2719
ARG 370 -1.4817
THR 371 -0.2719
LEU 372 -0.2719
GLY 373 -0.2719
GLU 375 -1.2936
ALA 376 -0.2719
LYS 377 0.7253
SER 378 -0.6994
LEU 379 -0.2719
LEU 380 -0.2719
SER 381 -0.6994
GLY 382 -0.2719
LEU 383 -0.2719
LEU 384 -0.2719
LYS 385 0.7253
LYS 386 0.7253
ASP 387 -1.2936
LYS 389 0.7253
GLN 390 -0.2719
ARG 391 -1.4817
LEU 392 -0.2719
GLY 393 -0.2719
GLY 394 -0.2719
GLY 395 -0.2719
SER 396 -0.6994
GLU 397 -1.2936
ASP 398 -1.2936
ALA 399 -0.2719
LYS 400 0.7253
GLU 401 -1.2936
ILE 402 -0.2719
MET 403 -0.2719
GLN 404 -0.2719
HIS 405 0.7253
ARG 406 -1.4817
PHE 407 -0.2719
PHE 408 -0.2719
ALA 409 -0.2719
GLY 410 -0.2719
ILE 411 -0.2719
VAL 412 -0.2719
TRP 413 -0.2719
GLN 414 -0.2719
HIS 415 0.7253
VAL 416 -0.2719
TYR 417 -0.2719
GLU 418 -1.2936
LYS 419 0.7253
LYS 420 0.7253
LEU 421 -0.2719
SER 422 -0.6994
PHE 425 -0.2719
LYS 426 0.7253
GLN 428 -0.2719
VAL 429 -0.2719
THR 430 -0.2719
SER 431 -0.6994
GLU 432 -1.2936
THR 433 -0.2719
ASP 434 -1.2936
THR 435 -0.2719
ARG 436 -1.4817
TYR 437 -0.2719
PHE 438 -0.2719
ASP 439 -1.2936
GLU 440 -1.2936
GLU 441 -1.2936
PHE 442 -0.2719
THR 443 -0.2719
ALA 444 -0.2719
GLN 445 -0.2719
MET 446 -0.2719
ILE 447 -0.2719
THR 448 -0.2719
ILE 449 -0.2719
THR 450 -0.2719
ASP 453 -1.2936
GLN 454 -0.2719
ASP 455 -1.2936
ASP 456 -1.2936
SER 457 -0.6994
MET 458 -0.2719
GLU 459 -1.2936
CYS 460 -1.2719
VAL 461 -0.2719
ASP 462 -1.2936
SER 463 -0.6994
GLU 464 -1.2936
ARG 465 -1.4817
ARG 466 -1.4817
HIS 468 0.7253
PHE 469 -0.2719
GLN 471 -0.2719
PHE 472 -0.2719
SER 473 -0.6994
TYR 474 -0.2719
SER 475 -0.6994
ALA 476 -0.2719
SER 477 -0.6994
GLY 478 -0.2719
THR 479 -0.2719
ALA 480 0.296
Correct charges are unknown for 34 non-standard atom names in otherwise standard residues
Charges of 0.0 were assigned to the unknown atoms
1 model(s) had non-integral total charge
Details in reply log
Model 0 (frame_1001000_model1.pdb) appears to be a protein without secondary structure assignments.
Automatically computing assignments using 'ksdssp' and parameter values:
energy cutoff -0.5
minimum helix length 3
minimum strand length 3
Use command 'help ksdssp' for more information.
Residues with incomplete side chains:
ILE 6
ILE 19
ILE 36
ILE 74
ILE 75
ILE 84
ILE 103
ILE 165
ILE 180
ILE 186
ILE 257
ILE 288
ILE 290
ILE 300
ILE 361
ILE 366
ILE 402
ILE 411
ILE 447
ILE 449
Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True'
ILE 6: phi -77.4, psi 129.6 trans
Chi angles for ILE 6: -55.1
ILE 19: phi -78.2, psi 162.7 trans
Chi angles for ILE 19: 76.7
ILE 36: phi -122.2, psi 128.4 trans
Chi angles for ILE 36: -55.1
ILE 74: phi -136.5, psi 119.3 trans
Chi angles for ILE 74: -40.3
ILE 75: phi -110.2, psi 156.4 trans
Chi angles for ILE 75: 61.0
ILE 84: phi -109.4, psi 143.1 trans
Chi angles for ILE 84: -158.3
ILE 103: phi -57.4, psi -37.7 trans
Chi angles for ILE 103: -68.6
ILE 165: phi -131.8, psi 170.4 trans
Chi angles for ILE 165: 60.6
ILE 180: phi -125.3, psi 108.1 trans
Chi angles for ILE 180: -55.2
ILE 186: phi -93.0, psi 145.1 trans
Chi angles for ILE 186: 56.5
ILE 257: phi -67.9, psi -35.9 trans
Chi angles for ILE 257: -60.0
ILE 288: phi -112.5, psi 145.4 trans
Chi angles for ILE 288: 62.8
ILE 290: phi -94.7, psi 123.7 trans
Chi angles for ILE 290: -48.4
ILE 300: phi -73.4, psi 134.5 trans
Chi angles for ILE 300: -66.4
ILE 361: phi -79.0, psi -30.9 trans
Chi angles for ILE 361: -176.4
ILE 366: phi -127.0, psi 128.1 trans
Chi angles for ILE 366: -63.8
ILE 402: phi -61.0, psi -39.2 trans
Chi angles for ILE 402: -52.7
ILE 411: phi -89.8, psi 134.0 trans
Chi angles for ILE 411: -65.6
ILE 447: phi -79.9, psi 129.4 trans
Chi angles for ILE 447: -42.2
ILE 449: phi -73.8, psi 174.9 trans
Chi angles for ILE 449: 72.4
Applying ILE rotamer (chi angles: -174.1 70.6) to ILE 84
Applying ILE rotamer (chi angles: -60.3 -60.9) to ILE 300
Applying ILE rotamer (chi angles: -57.1 -63.4) to ILE 36
Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 402
Applying ILE rotamer (chi angles: -56.7 92.3) to ILE 74
Applying ILE rotamer (chi angles: 62.2 171.6) to ILE 165
Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 257
Applying ILE rotamer (chi angles: 63.1 170.6) to ILE 19
Applying ILE rotamer (chi angles: -62.1 169.6) to ILE 411
Applying ILE rotamer (chi angles: -162.1 168.1) to ILE 361
Applying ILE rotamer (chi angles: 61.8 170.9) to ILE 186
Applying ILE rotamer (chi angles: 60.6 171.1) to ILE 288
Applying ILE rotamer (chi angles: 61.7 170.9) to ILE 75
Applying ILE rotamer (chi angles: -61.1 170.2) to ILE 290
Applying ILE rotamer (chi angles: -58.4 -66.3) to ILE 366
Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 103
Applying ILE rotamer (chi angles: -58.8 172.2) to ILE 180
Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 447
Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 6
Applying ILE rotamer (chi angles: 62.3 170.5) to ILE 449
No SEQRES records for frame_1001000_model1.pdb (#0) principal chain; guessing terminii instead
Chain-initial residues that are actual N terminii: MET 1
Chain-initial residues that are not actual N terminii:
Chain-final residues that are actual C terminii: ALA 480
Chain-final residues that are not actual C terminii:
389 hydrogen bonds
Hydrogens added
Charge model: AMBER ff99SB
Non-standard atom names:
LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
MET HN2 (MET 1 HN2)
ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
ARG HC (ARG 15 HC, ARG 23 HC, ARG 25 HC + 27 others)
MET HN3 (MET 1 HN3)
ARG 3HC (ARG 15 3HC, ARG 23 3HC, ARG 25 3HC + 27 others)
ARG 6HC (ARG 15 6HC, ARG 23 6HC, ARG 25 6HC + 27 others)
ALA OT1 (ALA 480 OT1)
ARG 4HC (ARG 15 4HC, ARG 23 4HC, ARG 25 4HC + 27 others)
TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
ARG 2HC (ARG 15 2HC, ARG 23 2HC, ARG 25 2HC + 27 others)
ARG 1HC (ARG 15 1HC, ARG 23 1HC, ARG 25 1HC + 27 others)
ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
MET HN1 (MET 1 HN1)
ARG 5HC (ARG 15 5HC, ARG 23 5HC, ARG 25 5HC + 27 others)
ARG HH (ARG 15 HH, ARG 15 HH, ARG 15 HH + 117 others)
CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
ALA OT2 (ALA 480 OT2)
Total charge for #0: -204.317
The following residues had non-integral charges:
MET 1 0.4048
SER 2 -0.6994
ASP 3 -1.2936
VAL 4 -0.2719
ALA 5 -0.2719
ILE 6 -0.2719
VAL 7 -0.2719
LYS 8 0.7253
GLU 9 -1.2936
GLY 10 -0.2719
TRP 11 -0.2719
LEU 12 -0.2719
HIS 13 0.7253
LYS 14 0.7253
ARG 15 -1.4817
GLY 16 -0.2719
GLU 17 -1.2936
TYR 18 -0.2719
ILE 19 -0.2719
LYS 20 0.7253
THR 21 -0.2719
TRP 22 -0.2719
ARG 23 -1.4817
ARG 25 -1.4817
TYR 26 -0.2719
PHE 27 -0.2719
LEU 28 -0.2719
LEU 29 -0.2719
LYS 30 0.7253
ASN 31 -0.2719
ASP 32 -1.2936
GLY 33 -0.2719
THR 34 -0.2719
PHE 35 -0.2719
ILE 36 -0.2719
GLY 37 -0.2719
TYR 38 -0.2719
LYS 39 0.7253
GLU 40 -1.2936
ARG 41 -1.4817
GLN 43 -0.2719
ASP 44 -1.2936
VAL 45 -0.2719
ASP 46 -1.2936
GLN 47 -0.2719
ARG 48 -1.4817
GLU 49 -1.2936
ALA 50 -0.2719
LEU 52 -0.2719
ASN 53 -0.2719
ASN 54 -0.2719
PHE 55 -0.2719
SER 56 -0.6994
VAL 57 -0.2719
ALA 58 -0.2719
GLN 59 -0.2719
GLN 61 -0.2719
LEU 62 -0.2719
MET 63 -0.2719
LYS 64 0.7253
THR 65 -0.2719
GLU 66 -1.2936
ARG 67 -1.4817
ARG 69 -1.4817
ASN 71 -0.2719
THR 72 -0.2719
PHE 73 -0.2719
ILE 74 -0.2719
ILE 75 -0.2719
ARG 76 -1.4817
LEU 78 -0.2719
GLN 79 -0.2719
TRP 80 -0.2719
THR 81 -0.2719
THR 82 -0.2719
VAL 83 -0.2719
ILE 84 -0.2719
GLU 85 -1.2936
ARG 86 -1.4817
THR 87 -0.2719
PHE 88 -0.2719
HIS 89 0.7253
VAL 90 -0.2719
GLU 91 -1.2936
THR 92 -0.2719
GLU 94 -1.2936
GLU 95 -1.2936
ARG 96 -1.4817
GLU 97 -1.2936
GLU 98 -1.2936
TRP 99 -0.2719
THR 100 -0.2719
THR 101 -0.2719
ALA 102 -0.2719
ILE 103 -0.2719
GLN 104 -0.2719
THR 105 -0.2719
VAL 106 -0.2719
ALA 107 -0.2719
ASP 108 -1.2936
GLY 109 -0.2719
LEU 110 -0.2719
LYS 111 0.7253
LYS 112 0.7253
GLN 113 -0.2719
GLU 114 -1.2936
GLU 115 -1.2936
GLU 116 -1.2936
GLU 117 -1.2936
MET 118 -0.2719
ASP 119 -1.2936
PHE 120 -0.2719
ARG 121 -1.4817
SER 122 -0.6994
GLY 123 -0.2719
SER 124 -0.6994
SER 126 -0.6994
ASP 127 -1.2936
ASN 128 -0.2719
SER 129 -0.6994
GLY 130 -0.2719
ALA 131 -0.2719
GLU 132 -1.2936
GLU 133 -1.2936
MET 134 -0.2719
GLU 135 -1.2936
VAL 136 -0.2719
SER 137 -0.6994
LEU 138 -0.2719
ALA 139 -0.2719
LYS 140 0.7253
LYS 142 0.7253
HIS 143 0.7253
ARG 144 -1.4817
VAL 145 -0.2719
THR 146 -0.2719
MET 147 -0.2719
ASN 148 -0.2719
GLU 149 -1.2936
PHE 150 -0.2719
GLU 151 -1.2936
TYR 152 -0.2719
LEU 153 -0.2719
LYS 154 0.7253
LEU 155 -0.2719
LEU 156 -0.2719
GLY 157 -0.2719
LYS 158 0.7253
GLY 159 -0.2719
THR 160 -0.2719
PHE 161 -0.2719
GLY 162 -0.2719
LYS 163 0.7253
VAL 164 -0.2719
ILE 165 -0.2719
LEU 166 -0.2719
VAL 167 -0.2719
LYS 168 0.7253
GLU 169 -1.2936
LYS 170 0.7253
ALA 171 -0.2719
THR 172 -0.2719
GLY 173 -0.2719
ARG 174 -1.4817
TYR 175 -0.2719
TYR 176 -0.2719
ALA 177 -0.2719
MET 178 -0.2719
LYS 179 0.7253
ILE 180 -0.2719
LEU 181 -0.2719
LYS 182 0.7253
LYS 183 0.7253
GLU 184 -1.2936
VAL 185 -0.2719
ILE 186 -0.2719
VAL 187 -0.2719
ALA 188 -0.2719
LYS 189 0.7253
ASP 190 -1.2936
GLU 191 -1.2936
VAL 192 -0.2719
ALA 193 -0.2719
HIS 194 0.7253
THR 195 -0.2719
LEU 196 -0.2719
THR 197 -0.2719
GLU 198 -1.2936
ASN 199 -0.2719
ARG 200 -1.4817
VAL 201 -0.2719
LEU 202 -0.2719
GLN 203 -0.2719
ASN 204 -0.2719
SER 205 -0.6994
ARG 206 -1.4817
HIS 207 0.7253
PHE 209 -0.2719
LEU 210 -0.2719
THR 211 -0.2719
ALA 212 -0.2719
LEU 213 -0.2719
LYS 214 0.7253
TYR 215 -0.2719
SER 216 -0.6994
PHE 217 -0.2719
GLN 218 -0.2719
THR 219 -0.2719
HIS 220 0.7253
ASP 221 -1.2936
ARG 222 -1.4817
LEU 223 -0.2719
PHE 225 -0.2719
VAL 226 -0.2719
MET 227 -0.2719
GLU 228 -1.2936
TYR 229 -0.2719
ALA 230 -0.2719
ASN 231 -0.2719
GLY 232 -0.2719
GLY 233 -0.2719
GLU 234 -1.2936
LEU 235 -0.2719
PHE 236 -0.2719
PHE 237 -0.2719
HIS 238 0.7253
LEU 239 -0.2719
SER 240 -0.6994
ARG 241 -1.4817
GLU 242 -1.2936
ARG 243 -1.4817
VAL 244 -0.2719
PHE 245 -0.2719
SER 246 -0.6994
GLU 247 -1.2936
ASP 248 -1.2936
ARG 249 -1.4817
ALA 250 -0.2719
ARG 251 -1.4817
PHE 252 -0.2719
TYR 253 -0.2719
GLY 254 -0.2719
ALA 255 -0.2719
GLU 256 -1.2936
ILE 257 -0.2719
VAL 258 -0.2719
SER 259 -0.6994
ALA 260 -0.2719
LEU 261 -0.2719
ASP 262 -1.2936
TYR 263 -0.2719
LEU 264 -0.2719
HIS 265 0.7253
SER 266 -0.6994
GLU 267 -1.2936
LYS 268 0.7253
ASN 269 -0.2719
VAL 270 -0.2719
VAL 271 -0.2719
TYR 272 -0.2719
ARG 273 -1.4817
ASP 274 -1.2936
LEU 275 -0.2719
LYS 276 0.7253
LEU 277 -0.2719
GLU 278 -1.2936
ASN 279 -0.2719
LEU 280 -0.2719
MET 281 -0.2719
LEU 282 -0.2719
ASP 283 -1.2936
LYS 284 0.7253
ASP 285 -1.2936
GLY 286 -0.2719
HIS 287 0.7253
ILE 288 -0.2719
LYS 289 0.7253
ILE 290 -0.2719
THR 291 -0.2719
ASP 292 -1.2936
PHE 293 -0.2719
GLY 294 -0.2719
LEU 295 -0.2719
LYS 297 0.7253
GLU 298 -1.2936
GLY 299 -0.2719
ILE 300 -0.2719
LYS 301 0.7253
ASP 302 -1.2936
GLY 303 -0.2719
ALA 304 -0.2719
THR 305 -0.2719
MET 306 -0.2719
LYS 307 0.7253
THR 308 -0.2719
PHE 309 -0.2719
GLY 311 -0.2719
THR 312 -0.2719
GLU 314 -1.2936
TYR 315 -0.2719
LEU 316 -0.2719
ALA 317 -0.2719
GLU 319 -1.2936
VAL 320 -0.2719
LEU 321 -0.2719
GLU 322 -1.2936
ASP 323 -1.2936
ASN 324 -0.2719
ASP 325 -1.2936
TYR 326 -0.2719
GLY 327 -0.2719
ARG 328 -1.4817
ALA 329 -0.2719
VAL 330 -0.2719
ASP 331 -1.2936
TRP 332 -0.2719
TRP 333 -0.2719
GLY 334 -0.2719
LEU 335 -0.2719
GLY 336 -0.2719
VAL 337 -0.2719
VAL 338 -0.2719
MET 339 -0.2719
TYR 340 -0.2719
GLU 341 -1.2936
MET 342 -0.2719
MET 343 -0.2719
GLY 345 -0.2719
ARG 346 -1.4817
LEU 347 -0.2719
PHE 349 -0.2719
TYR 350 -0.2719
ASN 351 -0.2719
GLN 352 -0.2719
ASP 353 -1.2936
HIS 354 0.7253
GLU 355 -1.2936
LYS 356 0.7253
LEU 357 -0.2719
PHE 358 -0.2719
GLU 359 -1.2936
LEU 360 -0.2719
ILE 361 -0.2719
LEU 362 -0.2719
MET 363 -0.2719
GLU 364 -1.2936
GLU 365 -1.2936
ILE 366 -0.2719
ARG 367 -1.4817
PHE 368 -0.2719
ARG 370 -1.4817
THR 371 -0.2719
LEU 372 -0.2719
GLY 373 -0.2719
GLU 375 -1.2936
ALA 376 -0.2719
LYS 377 0.7253
SER 378 -0.6994
LEU 379 -0.2719
LEU 380 -0.2719
SER 381 -0.6994
GLY 382 -0.2719
LEU 383 -0.2719
LEU 384 -0.2719
LYS 385 0.7253
LYS 386 0.7253
ASP 387 -1.2936
LYS 389 0.7253
GLN 390 -0.2719
ARG 391 -1.4817
LEU 392 -0.2719
GLY 393 -0.2719
GLY 394 -0.2719
GLY 395 -0.2719
SER 396 -0.6994
GLU 397 -1.2936
ASP 398 -1.2936
ALA 399 -0.2719
LYS 400 0.7253
GLU 401 -1.2936
ILE 402 -0.2719
MET 403 -0.2719
GLN 404 -0.2719
HIS 405 0.7253
ARG 406 -1.4817
PHE 407 -0.2719
PHE 408 -0.2719
ALA 409 -0.2719
GLY 410 -0.2719
ILE 411 -0.2719
VAL 412 -0.2719
TRP 413 -0.2719
GLN 414 -0.2719
HIS 415 0.7253
VAL 416 -0.2719
TYR 417 -0.2719
GLU 418 -1.2936
LYS 419 0.7253
LYS 420 0.7253
LEU 421 -0.2719
SER 422 -0.6994
PHE 425 -0.2719
LYS 426 0.7253
GLN 428 -0.2719
VAL 429 -0.2719
THR 430 -0.2719
SER 431 -0.6994
GLU 432 -1.2936
THR 433 -0.2719
ASP 434 -1.2936
THR 435 -0.2719
ARG 436 -1.4817
TYR 437 -0.2719
PHE 438 -0.2719
ASP 439 -1.2936
GLU 440 -1.2936
GLU 441 -1.2936
PHE 442 -0.2719
THR 443 -0.2719
ALA 444 -0.2719
GLN 445 -0.2719
MET 446 -0.2719
ILE 447 -0.2719
THR 448 -0.2719
ILE 449 -0.2719
THR 450 -0.2719
ASP 453 -1.2936
GLN 454 -0.2719
ASP 455 -1.2936
ASP 456 -1.2936
SER 457 -0.6994
MET 458 -0.2719
GLU 459 -1.2936
VAL 461 -0.2719
ASP 462 -1.2936
SER 463 -0.6994
GLU 464 -1.2936
ARG 465 -1.4817
ARG 466 -1.4817
HIS 468 0.7253
PHE 469 -0.2719
GLN 471 -0.2719
PHE 472 -0.2719
SER 473 -0.6994
TYR 474 -0.2719
SER 475 -0.6994
ALA 476 -0.2719
SER 477 -0.6994
GLY 478 -0.2719
THR 479 -0.2719
ALA 480 0.296
Correct charges are unknown for 33 non-standard atom names in otherwise standard residues
Charges of 0.0 were assigned to the unknown atoms
1 model(s) had non-integral total charge
Details in reply log
Model 0 (frame_1001000_model1.pdb) appears to be a protein without secondary structure assignments.
Automatically computing assignments using 'ksdssp' and parameter values:
energy cutoff -0.5
minimum helix length 3
minimum strand length 3
Use command 'help ksdssp' for more information.
The following problems occurred while reading PDB file for frame_1001000.pdb
warning: Ignored bad PDB record found on line 1
warning: Ignored bad PDB record found on line 3
Model 0 (frame_1001000.pdb) appears to be a protein without secondary structure assignments.
Automatically computing assignments using 'ksdssp' and parameter values:
energy cutoff -0.5
minimum helix length 3
minimum strand length 3
Use command 'help ksdssp' for more information.
Residues with incomplete side chains:
ILE 6
ILE 19
ILE 36
ILE 74
ILE 75
ILE 84
ILE 103
ILE 165
ILE 180
ILE 186
ILE 257
ILE 288
ILE 290
ILE 300
ILE 361
ILE 366
ILE 402
ILE 411
ILE 447
ILE 449
Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True'
ILE 6: phi -77.4, psi 129.6 trans
Chi angles for ILE 6: -55.1
ILE 19: phi -78.2, psi 162.7 trans
Chi angles for ILE 19: 76.7
ILE 36: phi -122.2, psi 128.4 trans
Chi angles for ILE 36: -55.1
ILE 74: phi -136.5, psi 119.3 trans
Chi angles for ILE 74: -40.3
ILE 75: phi -110.2, psi 156.4 trans
Chi angles for ILE 75: 61.0
ILE 84: phi -109.4, psi 143.1 trans
Chi angles for ILE 84: -158.3
ILE 103: phi -57.4, psi -37.7 trans
Chi angles for ILE 103: -68.6
ILE 165: phi -131.8, psi 170.4 trans
Chi angles for ILE 165: 60.6
ILE 180: phi -125.3, psi 108.1 trans
Chi angles for ILE 180: -55.2
ILE 186: phi -93.0, psi 145.1 trans
Chi angles for ILE 186: 56.5
ILE 257: phi -67.9, psi -35.9 trans
Chi angles for ILE 257: -60.0
ILE 288: phi -112.5, psi 145.4 trans
Chi angles for ILE 288: 62.8
ILE 290: phi -94.7, psi 123.7 trans
Chi angles for ILE 290: -48.4
ILE 300: phi -73.4, psi 134.5 trans
Chi angles for ILE 300: -66.4
ILE 361: phi -79.0, psi -30.9 trans
Chi angles for ILE 361: -176.4
ILE 366: phi -127.0, psi 128.1 trans
Chi angles for ILE 366: -63.8
ILE 402: phi -61.0, psi -39.2 trans
Chi angles for ILE 402: -52.7
ILE 411: phi -89.8, psi 134.0 trans
Chi angles for ILE 411: -65.6
ILE 447: phi -79.9, psi 129.4 trans
Chi angles for ILE 447: -42.2
ILE 449: phi -73.8, psi 174.9 trans
Chi angles for ILE 449: 72.4
Applying ILE rotamer (chi angles: 62.2 171.6) to ILE 165
Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 257
Applying ILE rotamer (chi angles: 63.1 170.6) to ILE 19
Applying ILE rotamer (chi angles: -60.3 -60.9) to ILE 300
Applying ILE rotamer (chi angles: -174.1 70.6) to ILE 84
Applying ILE rotamer (chi angles: -57.1 -63.4) to ILE 36
Applying ILE rotamer (chi angles: -56.7 92.3) to ILE 74
Applying ILE rotamer (chi angles: 60.6 171.1) to ILE 288
Applying ILE rotamer (chi angles: -58.4 -66.3) to ILE 366
Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 103
Applying ILE rotamer (chi angles: -62.1 169.6) to ILE 411
Applying ILE rotamer (chi angles: -58.8 172.2) to ILE 180
Applying ILE rotamer (chi angles: -61.1 170.2) to ILE 290
Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 447
Applying ILE rotamer (chi angles: 62.3 170.5) to ILE 449
Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 402
Applying ILE rotamer (chi angles: -162.1 168.1) to ILE 361
Applying ILE rotamer (chi angles: 61.8 170.9) to ILE 186
Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 6
Applying ILE rotamer (chi angles: 61.7 170.9) to ILE 75
No SEQRES records for frame_1001000.pdb (#0) principal chain; guessing terminii instead
Chain-initial residues that are actual N terminii: MET 1
Chain-initial residues that are not actual N terminii:
Chain-final residues that are actual C terminii: ALA 480
Chain-final residues that are not actual C terminii:
395 hydrogen bonds
Hydrogens added
Charge model: AMBER ff14SB
Non-standard atom names:
LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
ALA OT1 (ALA 480 OT1)
TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others)
MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
ALA OT2 (ALA 480 OT2)
Total charge for #0: -152.379
The following residues had non-integral charges:
SER 2 -0.6994
ASP 3 -1.2936
VAL 4 -0.2719
ALA 5 -0.2719
ILE 6 -0.2719
VAL 7 -0.2719
LYS 8 0.7253
GLU 9 -1.2936
GLY 10 -0.2719
TRP 11 -0.2719
LEU 12 -0.2719
HIS 13 -0.2719
LYS 14 0.7253
ARG 15 0.7253
GLY 16 -0.2719
GLU 17 -1.2936
TYR 18 -0.2719
ILE 19 -0.2719
LYS 20 0.7253
THR 21 -0.2719
TRP 22 -0.2719
ARG 23 0.7253
ARG 25 0.7253
TYR 26 -0.2719
PHE 27 -0.2719
LEU 28 -0.2719
LEU 29 -0.2719
LYS 30 0.7253
ASN 31 -0.2719
ASP 32 -1.2936
GLY 33 -0.2719
THR 34 -0.2719
PHE 35 -0.2719
ILE 36 -0.2719
GLY 37 -0.2719
TYR 38 -0.2719
LYS 39 0.7253
GLU 40 -1.2936
ARG 41 0.7253
GLN 43 -0.2719
ASP 44 -1.2936
VAL 45 -0.2719
ASP 46 -1.2936
GLN 47 -0.2719
ARG 48 0.7253
GLU 49 -1.2936
ALA 50 -0.2719
LEU 52 -0.2719
ASN 53 -0.2719
ASN 54 -0.2719
PHE 55 -0.2719
SER 56 -0.6994
VAL 57 -0.2719
ALA 58 -0.2719
GLN 59 -0.2719
CYS 60 -1.2719
GLN 61 -0.2719
LEU 62 -0.2719
MET 63 -0.2719
LYS 64 0.7253
THR 65 -0.2719
GLU 66 -1.2936
ARG 67 0.7253
ARG 69 0.7253
ASN 71 -0.2719
THR 72 -0.2719
PHE 73 -0.2719
ILE 74 -0.2719
ILE 75 -0.2719
ARG 76 0.7253
CYS 77 -1.2719
LEU 78 -0.2719
GLN 79 -0.2719
TRP 80 -0.2719
THR 81 -0.2719
THR 82 -0.2719
VAL 83 -0.2719
ILE 84 -0.2719
GLU 85 -1.2936
ARG 86 0.7253
THR 87 -0.2719
PHE 88 -0.2719
HIS 89 -0.2719
VAL 90 -0.2719
GLU 91 -1.2936
THR 92 -0.2719
GLU 94 -1.2936
GLU 95 -1.2936
ARG 96 0.7253
GLU 97 -1.2936
GLU 98 -1.2936
TRP 99 -0.2719
THR 100 -0.2719
THR 101 -0.2719
ALA 102 -0.2719
ILE 103 -0.2719
GLN 104 -0.2719
THR 105 -0.2719
VAL 106 -0.2719
ALA 107 -0.2719
ASP 108 -1.2936
GLY 109 -0.2719
LEU 110 -0.2719
LYS 111 0.7253
LYS 112 0.7253
GLN 113 -0.2719
GLU 114 -1.2936
GLU 115 -1.2936
GLU 116 -1.2936
GLU 117 -1.2936
MET 118 -0.2719
ASP 119 -1.2936
PHE 120 -0.2719
ARG 121 0.7253
SER 122 -0.6994
GLY 123 -0.2719
SER 124 -0.6994
SER 126 -0.6994
ASP 127 -1.2936
ASN 128 -0.2719
SER 129 -0.6994
GLY 130 -0.2719
ALA 131 -0.2719
GLU 132 -1.2936
GLU 133 -1.2936
MET 134 -0.2719
GLU 135 -1.2936
VAL 136 -0.2719
SER 137 -0.6994
LEU 138 -0.2719
ALA 139 -0.2719
LYS 140 0.7253
LYS 142 0.7253
HIS 143 -0.2719
ARG 144 0.7253
VAL 145 -0.2719
THR 146 -0.2719
MET 147 -0.2719
ASN 148 -0.2719
GLU 149 -1.2936
PHE 150 -0.2719
GLU 151 -1.2936
TYR 152 -0.2719
LEU 153 -0.2719
LYS 154 0.7253
LEU 155 -0.2719
LEU 156 -0.2719
GLY 157 -0.2719
LYS 158 0.7253
GLY 159 -0.2719
THR 160 -0.2719
PHE 161 -0.2719
GLY 162 -0.2719
LYS 163 0.7253
VAL 164 -0.2719
ILE 165 -0.2719
LEU 166 -0.2719
VAL 167 -0.2719
LYS 168 0.7253
GLU 169 -1.2936
LYS 170 0.7253
ALA 171 -0.2719
THR 172 -0.2719
GLY 173 -0.2719
ARG 174 0.7253
TYR 175 -0.2719
TYR 176 -0.2719
ALA 177 -0.2719
MET 178 -0.2719
LYS 179 0.7253
ILE 180 -0.2719
LEU 181 -0.2719
LYS 182 0.7253
LYS 183 0.7253
GLU 184 -1.2936
VAL 185 -0.2719
ILE 186 -0.2719
VAL 187 -0.2719
ALA 188 -0.2719
LYS 189 0.7253
ASP 190 -1.2936
GLU 191 -1.2936
VAL 192 -0.2719
ALA 193 -0.2719
HIS 194 -0.2719
THR 195 -0.2719
LEU 196 -0.2719
THR 197 -0.2719
GLU 198 -1.2936
ASN 199 -0.2719
ARG 200 0.7253
VAL 201 -0.2719
LEU 202 -0.2719
GLN 203 -0.2719
ASN 204 -0.2719
SER 205 -0.6994
ARG 206 0.7253
HIS 207 -0.2719
PHE 209 -0.2719
LEU 210 -0.2719
THR 211 -0.2719
ALA 212 -0.2719
LEU 213 -0.2719
LYS 214 0.7253
TYR 215 -0.2719
SER 216 -0.6994
PHE 217 -0.2719
GLN 218 -0.2719
THR 219 -0.2719
HIS 220 -0.2719
ASP 221 -1.2936
ARG 222 0.7253
LEU 223 -0.2719
CYS 224 -1.2719
PHE 225 -0.2719
VAL 226 -0.2719
MET 227 -0.2719
GLU 228 -1.2936
TYR 229 -0.2719
ALA 230 -0.2719
ASN 231 -0.2719
GLY 232 -0.2719
GLY 233 -0.2719
GLU 234 -1.2936
LEU 235 -0.2719
PHE 236 -0.2719
PHE 237 -0.2719
HIS 238 -0.2719
LEU 239 -0.2719
SER 240 -0.6994
ARG 241 0.7253
GLU 242 -1.2936
ARG 243 0.7253
VAL 244 -0.2719
PHE 245 -0.2719
SER 246 -0.6994
GLU 247 -1.2936
ASP 248 -1.2936
ARG 249 0.7253
ALA 250 -0.2719
ARG 251 0.7253
PHE 252 -0.2719
TYR 253 -0.2719
GLY 254 -0.2719
ALA 255 -0.2719
GLU 256 -1.2936
ILE 257 -0.2719
VAL 258 -0.2719
SER 259 -0.6994
ALA 260 -0.2719
LEU 261 -0.2719
ASP 262 -1.2936
TYR 263 -0.2719
LEU 264 -0.2719
HIS 265 -0.2719
SER 266 -0.6994
GLU 267 -1.2936
LYS 268 0.7253
ASN 269 -0.2719
VAL 270 -0.2719
VAL 271 -0.2719
TYR 272 -0.2719
ARG 273 0.7253
ASP 274 -1.2936
LEU 275 -0.2719
LYS 276 0.7253
LEU 277 -0.2719
GLU 278 -1.2936
ASN 279 -0.2719
LEU 280 -0.2719
MET 281 -0.2719
LEU 282 -0.2719
ASP 283 -1.2936
LYS 284 0.7253
ASP 285 -1.2936
GLY 286 -0.2719
HIS 287 -0.2719
ILE 288 -0.2719
LYS 289 0.7253
ILE 290 -0.2719
THR 291 -0.2719
ASP 292 -1.2936
PHE 293 -0.2719
GLY 294 -0.2719
LEU 295 -0.2719
CYS 296 -1.2719
LYS 297 0.7253
GLU 298 -1.2936
GLY 299 -0.2719
ILE 300 -0.2719
LYS 301 0.7253
ASP 302 -1.2936
GLY 303 -0.2719
ALA 304 -0.2719
THR 305 -0.2719
MET 306 -0.2719
LYS 307 0.7253
THR 308 -0.2719
PHE 309 -0.2719
CYS 310 -1.2719
GLY 311 -0.2719
THR 312 -0.2719
GLU 314 -1.2936
TYR 315 -0.2719
LEU 316 -0.2719
ALA 317 -0.2719
GLU 319 -1.2936
VAL 320 -0.2719
LEU 321 -0.2719
GLU 322 -1.2936
ASP 323 -1.2936
ASN 324 -0.2719
ASP 325 -1.2936
TYR 326 -0.2719
GLY 327 -0.2719
ARG 328 0.7253
ALA 329 -0.2719
VAL 330 -0.2719
ASP 331 -1.2936
TRP 332 -0.2719
TRP 333 -0.2719
GLY 334 -0.2719
LEU 335 -0.2719
GLY 336 -0.2719
VAL 337 -0.2719
VAL 338 -0.2719
MET 339 -0.2719
TYR 340 -0.2719
GLU 341 -1.2936
MET 342 -0.2719
MET 343 -0.2719
CYS 344 -1.2719
GLY 345 -0.2719
ARG 346 0.7253
LEU 347 -0.2719
PHE 349 -0.2719
TYR 350 -0.2719
ASN 351 -0.2719
GLN 352 -0.2719
ASP 353 -1.2936
HIS 354 -0.2719
GLU 355 -1.2936
LYS 356 0.7253
LEU 357 -0.2719
PHE 358 -0.2719
GLU 359 -1.2936
LEU 360 -0.2719
ILE 361 -0.2719
LEU 362 -0.2719
MET 363 -0.2719
GLU 364 -1.2936
GLU 365 -1.2936
ILE 366 -0.2719
ARG 367 0.7253
PHE 368 -0.2719
ARG 370 0.7253
THR 371 -0.2719
LEU 372 -0.2719
GLY 373 -0.2719
GLU 375 -1.2936
ALA 376 -0.2719
LYS 377 0.7253
SER 378 -0.6994
LEU 379 -0.2719
LEU 380 -0.2719
SER 381 -0.6994
GLY 382 -0.2719
LEU 383 -0.2719
LEU 384 -0.2719
LYS 385 0.7253
LYS 386 0.7253
ASP 387 -1.2936
LYS 389 0.7253
GLN 390 -0.2719
ARG 391 0.7253
LEU 392 -0.2719
GLY 393 -0.2719
GLY 394 -0.2719
GLY 395 -0.2719
SER 396 -0.6994
GLU 397 -1.2936
ASP 398 -1.2936
ALA 399 -0.2719
LYS 400 0.7253
GLU 401 -1.2936
ILE 402 -0.2719
MET 403 -0.2719
GLN 404 -0.2719
HIS 405 -0.2719
ARG 406 0.7253
PHE 407 -0.2719
PHE 408 -0.2719
ALA 409 -0.2719
GLY 410 -0.2719
ILE 411 -0.2719
VAL 412 -0.2719
TRP 413 -0.2719
GLN 414 -0.2719
HIS 415 -0.2719
VAL 416 -0.2719
TYR 417 -0.2719
GLU 418 -1.2936
LYS 419 0.7253
LYS 420 0.7253
LEU 421 -0.2719
SER 422 -0.6994
PHE 425 -0.2719
LYS 426 0.7253
GLN 428 -0.2719
VAL 429 -0.2719
THR 430 -0.2719
SER 431 -0.6994
GLU 432 -1.2936
THR 433 -0.2719
ASP 434 -1.2936
THR 435 -0.2719
ARG 436 0.7253
TYR 437 -0.2719
PHE 438 -0.2719
ASP 439 -1.2936
GLU 440 -1.2936
GLU 441 -1.2936
PHE 442 -0.2719
THR 443 -0.2719
ALA 444 -0.2719
GLN 445 -0.2719
MET 446 -0.2719
ILE 447 -0.2719
THR 448 -0.2719
ILE 449 -0.2719
THR 450 -0.2719
ASP 453 -1.2936
GLN 454 -0.2719
ASP 455 -1.2936
ASP 456 -1.2936
SER 457 -0.6994
MET 458 -0.2719
GLU 459 -1.2936
CYS 460 -1.2719
VAL 461 -0.2719
ASP 462 -1.2936
SER 463 -0.6994
GLU 464 -1.2936
ARG 465 0.7253
ARG 466 0.7253
HIS 468 -0.2719
PHE 469 -0.2719
GLN 471 -0.2719
PHE 472 -0.2719
SER 473 -0.6994
TYR 474 -0.2719
SER 475 -0.6994
ALA 476 -0.2719
SER 477 -0.6994
GLY 478 -0.2719
THR 479 -0.2719
ALA 480 0.296
Correct charges are unknown for 23 non-standard atom names in otherwise standard residues
Charges of 0.0 were assigned to the unknown atoms
1 model(s) had non-integral total charge
Details in reply log
No incomplete side chains
No SEQRES records for frame_1001000.pdb (#0) principal chain; guessing terminii instead
Chain-initial residues that are actual N terminii: MET 1
Chain-initial residues that are not actual N terminii:
Chain-final residues that are actual C terminii: ALA 480
Chain-final residues that are not actual C terminii:
395 hydrogen bonds
Hydrogens added
Charge model: AMBER ff14SB
Non-standard atom names:
LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
ALA OT1 (ALA 480 OT1)
TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others)
MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
ALA OT2 (ALA 480 OT2)
Total charge for #0: -152.379
The following residues had non-integral charges:
SER 2 -0.6994
ASP 3 -1.2936
VAL 4 -0.2719
ALA 5 -0.2719
ILE 6 -0.2719
VAL 7 -0.2719
LYS 8 0.7253
GLU 9 -1.2936
GLY 10 -0.2719
TRP 11 -0.2719
LEU 12 -0.2719
HIS 13 -0.2719
LYS 14 0.7253
ARG 15 0.7253
GLY 16 -0.2719
GLU 17 -1.2936
TYR 18 -0.2719
ILE 19 -0.2719
LYS 20 0.7253
THR 21 -0.2719
TRP 22 -0.2719
ARG 23 0.7253
ARG 25 0.7253
TYR 26 -0.2719
PHE 27 -0.2719
LEU 28 -0.2719
LEU 29 -0.2719
LYS 30 0.7253
ASN 31 -0.2719
ASP 32 -1.2936
GLY 33 -0.2719
THR 34 -0.2719
PHE 35 -0.2719
ILE 36 -0.2719
GLY 37 -0.2719
TYR 38 -0.2719
LYS 39 0.7253
GLU 40 -1.2936
ARG 41 0.7253
GLN 43 -0.2719
ASP 44 -1.2936
VAL 45 -0.2719
ASP 46 -1.2936
GLN 47 -0.2719
ARG 48 0.7253
GLU 49 -1.2936
ALA 50 -0.2719
LEU 52 -0.2719
ASN 53 -0.2719
ASN 54 -0.2719
PHE 55 -0.2719
SER 56 -0.6994
VAL 57 -0.2719
ALA 58 -0.2719
GLN 59 -0.2719
CYS 60 -1.2719
GLN 61 -0.2719
LEU 62 -0.2719
MET 63 -0.2719
LYS 64 0.7253
THR 65 -0.2719
GLU 66 -1.2936
ARG 67 0.7253
ARG 69 0.7253
ASN 71 -0.2719
THR 72 -0.2719
PHE 73 -0.2719
ILE 74 -0.2719
ILE 75 -0.2719
ARG 76 0.7253
CYS 77 -1.2719
LEU 78 -0.2719
GLN 79 -0.2719
TRP 80 -0.2719
THR 81 -0.2719
THR 82 -0.2719
VAL 83 -0.2719
ILE 84 -0.2719
GLU 85 -1.2936
ARG 86 0.7253
THR 87 -0.2719
PHE 88 -0.2719
HIS 89 -0.2719
VAL 90 -0.2719
GLU 91 -1.2936
THR 92 -0.2719
GLU 94 -1.2936
GLU 95 -1.2936
ARG 96 0.7253
GLU 97 -1.2936
GLU 98 -1.2936
TRP 99 -0.2719
THR 100 -0.2719
THR 101 -0.2719
ALA 102 -0.2719
ILE 103 -0.2719
GLN 104 -0.2719
THR 105 -0.2719
VAL 106 -0.2719
ALA 107 -0.2719
ASP 108 -1.2936
GLY 109 -0.2719
LEU 110 -0.2719
LYS 111 0.7253
LYS 112 0.7253
GLN 113 -0.2719
GLU 114 -1.2936
GLU 115 -1.2936
GLU 116 -1.2936
GLU 117 -1.2936
MET 118 -0.2719
ASP 119 -1.2936
PHE 120 -0.2719
ARG 121 0.7253
SER 122 -0.6994
GLY 123 -0.2719
SER 124 -0.6994
SER 126 -0.6994
ASP 127 -1.2936
ASN 128 -0.2719
SER 129 -0.6994
GLY 130 -0.2719
ALA 131 -0.2719
GLU 132 -1.2936
GLU 133 -1.2936
MET 134 -0.2719
GLU 135 -1.2936
VAL 136 -0.2719
SER 137 -0.6994
LEU 138 -0.2719
ALA 139 -0.2719
LYS 140 0.7253
LYS 142 0.7253
HIS 143 -0.2719
ARG 144 0.7253
VAL 145 -0.2719
THR 146 -0.2719
MET 147 -0.2719
ASN 148 -0.2719
GLU 149 -1.2936
PHE 150 -0.2719
GLU 151 -1.2936
TYR 152 -0.2719
LEU 153 -0.2719
LYS 154 0.7253
LEU 155 -0.2719
LEU 156 -0.2719
GLY 157 -0.2719
LYS 158 0.7253
GLY 159 -0.2719
THR 160 -0.2719
PHE 161 -0.2719
GLY 162 -0.2719
LYS 163 0.7253
VAL 164 -0.2719
ILE 165 -0.2719
LEU 166 -0.2719
VAL 167 -0.2719
LYS 168 0.7253
GLU 169 -1.2936
LYS 170 0.7253
ALA 171 -0.2719
THR 172 -0.2719
GLY 173 -0.2719
ARG 174 0.7253
TYR 175 -0.2719
TYR 176 -0.2719
ALA 177 -0.2719
MET 178 -0.2719
LYS 179 0.7253
ILE 180 -0.2719
LEU 181 -0.2719
LYS 182 0.7253
LYS 183 0.7253
GLU 184 -1.2936
VAL 185 -0.2719
ILE 186 -0.2719
VAL 187 -0.2719
ALA 188 -0.2719
LYS 189 0.7253
ASP 190 -1.2936
GLU 191 -1.2936
VAL 192 -0.2719
ALA 193 -0.2719
HIS 194 -0.2719
THR 195 -0.2719
LEU 196 -0.2719
THR 197 -0.2719
GLU 198 -1.2936
ASN 199 -0.2719
ARG 200 0.7253
VAL 201 -0.2719
LEU 202 -0.2719
GLN 203 -0.2719
ASN 204 -0.2719
SER 205 -0.6994
ARG 206 0.7253
HIS 207 -0.2719
PHE 209 -0.2719
LEU 210 -0.2719
THR 211 -0.2719
ALA 212 -0.2719
LEU 213 -0.2719
LYS 214 0.7253
TYR 215 -0.2719
SER 216 -0.6994
PHE 217 -0.2719
GLN 218 -0.2719
THR 219 -0.2719
HIS 220 -0.2719
ASP 221 -1.2936
ARG 222 0.7253
LEU 223 -0.2719
CYS 224 -1.2719
PHE 225 -0.2719
VAL 226 -0.2719
MET 227 -0.2719
GLU 228 -1.2936
TYR 229 -0.2719
ALA 230 -0.2719
ASN 231 -0.2719
GLY 232 -0.2719
GLY 233 -0.2719
GLU 234 -1.2936
LEU 235 -0.2719
PHE 236 -0.2719
PHE 237 -0.2719
HIS 238 -0.2719
LEU 239 -0.2719
SER 240 -0.6994
ARG 241 0.7253
GLU 242 -1.2936
ARG 243 0.7253
VAL 244 -0.2719
PHE 245 -0.2719
SER 246 -0.6994
GLU 247 -1.2936
ASP 248 -1.2936
ARG 249 0.7253
ALA 250 -0.2719
ARG 251 0.7253
PHE 252 -0.2719
TYR 253 -0.2719
GLY 254 -0.2719
ALA 255 -0.2719
GLU 256 -1.2936
ILE 257 -0.2719
VAL 258 -0.2719
SER 259 -0.6994
ALA 260 -0.2719
LEU 261 -0.2719
ASP 262 -1.2936
TYR 263 -0.2719
LEU 264 -0.2719
HIS 265 -0.2719
SER 266 -0.6994
GLU 267 -1.2936
LYS 268 0.7253
ASN 269 -0.2719
VAL 270 -0.2719
VAL 271 -0.2719
TYR 272 -0.2719
ARG 273 0.7253
ASP 274 -1.2936
LEU 275 -0.2719
LYS 276 0.7253
LEU 277 -0.2719
GLU 278 -1.2936
ASN 279 -0.2719
LEU 280 -0.2719
MET 281 -0.2719
LEU 282 -0.2719
ASP 283 -1.2936
LYS 284 0.7253
ASP 285 -1.2936
GLY 286 -0.2719
HIS 287 -0.2719
ILE 288 -0.2719
LYS 289 0.7253
ILE 290 -0.2719
THR 291 -0.2719
ASP 292 -1.2936
PHE 293 -0.2719
GLY 294 -0.2719
LEU 295 -0.2719
CYS 296 -1.2719
LYS 297 0.7253
GLU 298 -1.2936
GLY 299 -0.2719
ILE 300 -0.2719
LYS 301 0.7253
ASP 302 -1.2936
GLY 303 -0.2719
ALA 304 -0.2719
THR 305 -0.2719
MET 306 -0.2719
LYS 307 0.7253
THR 308 -0.2719
PHE 309 -0.2719
CYS 310 -1.2719
GLY 311 -0.2719
THR 312 -0.2719
GLU 314 -1.2936
TYR 315 -0.2719
LEU 316 -0.2719
ALA 317 -0.2719
GLU 319 -1.2936
VAL 320 -0.2719
LEU 321 -0.2719
GLU 322 -1.2936
ASP 323 -1.2936
ASN 324 -0.2719
ASP 325 -1.2936
TYR 326 -0.2719
GLY 327 -0.2719
ARG 328 0.7253
ALA 329 -0.2719
VAL 330 -0.2719
ASP 331 -1.2936
TRP 332 -0.2719
TRP 333 -0.2719
GLY 334 -0.2719
LEU 335 -0.2719
GLY 336 -0.2719
VAL 337 -0.2719
VAL 338 -0.2719
MET 339 -0.2719
TYR 340 -0.2719
GLU 341 -1.2936
MET 342 -0.2719
MET 343 -0.2719
CYS 344 -1.2719
GLY 345 -0.2719
ARG 346 0.7253
LEU 347 -0.2719
PHE 349 -0.2719
TYR 350 -0.2719
ASN 351 -0.2719
GLN 352 -0.2719
ASP 353 -1.2936
HIS 354 -0.2719
GLU 355 -1.2936
LYS 356 0.7253
LEU 357 -0.2719
PHE 358 -0.2719
GLU 359 -1.2936
LEU 360 -0.2719
ILE 361 -0.2719
LEU 362 -0.2719
MET 363 -0.2719
GLU 364 -1.2936
GLU 365 -1.2936
ILE 366 -0.2719
ARG 367 0.7253
PHE 368 -0.2719
ARG 370 0.7253
THR 371 -0.2719
LEU 372 -0.2719
GLY 373 -0.2719
GLU 375 -1.2936
ALA 376 -0.2719
LYS 377 0.7253
SER 378 -0.6994
LEU 379 -0.2719
LEU 380 -0.2719
SER 381 -0.6994
GLY 382 -0.2719
LEU 383 -0.2719
LEU 384 -0.2719
LYS 385 0.7253
LYS 386 0.7253
ASP 387 -1.2936
LYS 389 0.7253
GLN 390 -0.2719
ARG 391 0.7253
LEU 392 -0.2719
GLY 393 -0.2719
GLY 394 -0.2719
GLY 395 -0.2719
SER 396 -0.6994
GLU 397 -1.2936
ASP 398 -1.2936
ALA 399 -0.2719
LYS 400 0.7253
GLU 401 -1.2936
ILE 402 -0.2719
MET 403 -0.2719
GLN 404 -0.2719
HIS 405 -0.2719
ARG 406 0.7253
PHE 407 -0.2719
PHE 408 -0.2719
ALA 409 -0.2719
GLY 410 -0.2719
ILE 411 -0.2719
VAL 412 -0.2719
TRP 413 -0.2719
GLN 414 -0.2719
HIS 415 -0.2719
VAL 416 -0.2719
TYR 417 -0.2719
GLU 418 -1.2936
LYS 419 0.7253
LYS 420 0.7253
LEU 421 -0.2719
SER 422 -0.6994
PHE 425 -0.2719
LYS 426 0.7253
GLN 428 -0.2719
VAL 429 -0.2719
THR 430 -0.2719
SER 431 -0.6994
GLU 432 -1.2936
THR 433 -0.2719
ASP 434 -1.2936
THR 435 -0.2719
ARG 436 0.7253
TYR 437 -0.2719
PHE 438 -0.2719
ASP 439 -1.2936
GLU 440 -1.2936
GLU 441 -1.2936
PHE 442 -0.2719
THR 443 -0.2719
ALA 444 -0.2719
GLN 445 -0.2719
MET 446 -0.2719
ILE 447 -0.2719
THR 448 -0.2719
ILE 449 -0.2719
THR 450 -0.2719
ASP 453 -1.2936
GLN 454 -0.2719
ASP 455 -1.2936
ASP 456 -1.2936
SER 457 -0.6994
MET 458 -0.2719
GLU 459 -1.2936
CYS 460 -1.2719
VAL 461 -0.2719
ASP 462 -1.2936
SER 463 -0.6994
GLU 464 -1.2936
ARG 465 0.7253
ARG 466 0.7253
HIS 468 -0.2719
PHE 469 -0.2719
GLN 471 -0.2719
PHE 472 -0.2719
SER 473 -0.6994
TYR 474 -0.2719
SER 475 -0.6994
ALA 476 -0.2719
SER 477 -0.6994
GLY 478 -0.2719
THR 479 -0.2719
ALA 480 0.296
Correct charges are unknown for 23 non-standard atom names in otherwise standard residues
Charges of 0.0 were assigned to the unknown atoms
1 model(s) had non-integral total charge
Details in reply log
The following problems occurred while reading PDB file for frame_853960.pdb
warning: Ignored bad PDB record found on line 1
warning: Ignored bad PDB record found on line 3
Model 0 (frame_853960.pdb) appears to be a protein without secondary structure assignments.
Automatically computing assignments using 'ksdssp' and parameter values:
energy cutoff -0.5
minimum helix length 3
minimum strand length 3
Use command 'help ksdssp' for more information.
Residues with incomplete side chains:
ILE 6
ILE 19
ILE 36
ILE 74
ILE 75
ILE 84
ILE 103
ILE 165
ILE 180
ILE 186
ILE 257
ILE 288
ILE 290
ILE 300
ILE 361
ILE 366
ILE 402
ILE 411
ILE 447
ILE 449
Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True'
ILE 6: phi -107.2, psi 108.1 trans
Chi angles for ILE 6: -68.8
ILE 19: phi -140.8, psi 145.1 trans
Chi angles for ILE 19: -160.5
ILE 36: phi -119.2, psi 123.0 trans
Chi angles for ILE 36: -36.7
ILE 74: phi -113.1, psi 135.8 trans
Chi angles for ILE 74: -50.0
ILE 75: phi -140.4, psi 153.3 trans
Chi angles for ILE 75: 43.5
ILE 84: phi -129.2, psi 117.8 trans
Chi angles for ILE 84: -66.0
ILE 103: phi -69.8, psi -30.0 trans
Chi angles for ILE 103: -59.8
ILE 165: phi -117.7, psi 158.0 trans
Chi angles for ILE 165: 51.0
ILE 180: phi -103.1, psi 117.0 trans
Chi angles for ILE 180: -57.2
ILE 186: phi -68.7, psi 152.2 trans
Chi angles for ILE 186: 54.6
ILE 257: phi -68.8, psi -40.9 trans
Chi angles for ILE 257: -56.1
ILE 288: phi -92.0, psi 124.5 trans
Chi angles for ILE 288: -51.5
ILE 290: phi -121.9, psi 123.0 trans
Chi angles for ILE 290: -61.5
ILE 300: phi -70.1, psi 136.1 trans
Chi angles for ILE 300: -61.5
ILE 361: phi -68.8, psi -37.9 trans
Chi angles for ILE 361: -56.6
ILE 366: phi -92.8, psi 158.8 trans
Chi angles for ILE 366: -14.9
ILE 402: phi -67.9, psi -50.9 trans
Chi angles for ILE 402: -52.7
ILE 411: phi -115.4, psi 158.5 trans
Chi angles for ILE 411: 45.5
ILE 447: phi -59.2, psi 150.3 trans
Chi angles for ILE 447: 45.2
ILE 449: phi -136.8, psi 151.6 trans
Chi angles for ILE 449: 55.5
Applying ILE rotamer (chi angles: -67.2 169.2) to ILE 103
Applying ILE rotamer (chi angles: 60.9 170.1) to ILE 447
Applying ILE rotamer (chi angles: -171.9 70.5) to ILE 19
Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 361
Applying ILE rotamer (chi angles: -57.7 -65.9) to ILE 84
Applying ILE rotamer (chi angles: 62.4 170.2) to ILE 186
Applying ILE rotamer (chi angles: -62.2 169.5) to ILE 74
Applying ILE rotamer (chi angles: -56.4 -59.2) to ILE 288
Applying ILE rotamer (chi angles: -57.4 -60.3) to ILE 366
Applying ILE rotamer (chi angles: 61.8 171.3) to ILE 165
Applying ILE rotamer (chi angles: -60.4 170.3) to ILE 180
Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 257
Applying ILE rotamer (chi angles: -59.9 171.3) to ILE 290
Applying ILE rotamer (chi angles: -59.2 171.5) to ILE 6
Applying ILE rotamer (chi angles: 61.8 171.3) to ILE 411
Applying ILE rotamer (chi angles: 60.0 172.1) to ILE 449
Applying ILE rotamer (chi angles: -66.5 168.5) to ILE 402
Applying ILE rotamer (chi angles: -59.9 171.3) to ILE 36
Applying ILE rotamer (chi angles: 60.0 172.1) to ILE 75
Applying ILE rotamer (chi angles: -64.7 169.9) to ILE 300
No SEQRES records for frame_853960.pdb (#0) principal chain; guessing terminii instead
Chain-initial residues that are actual N terminii: MET 1
Chain-initial residues that are not actual N terminii:
Chain-final residues that are actual C terminii: ALA 480
Chain-final residues that are not actual C terminii:
412 hydrogen bonds
Hydrogens added
Charge model: AMBER ff14SB
Non-standard atom names:
LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
ALA OT1 (ALA 480 OT1)
TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others)
MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
ALA OT2 (ALA 480 OT2)
Total charge for #0: -152.379
The following residues had non-integral charges:
SER 2 -0.6994
ASP 3 -1.2936
VAL 4 -0.2719
ALA 5 -0.2719
ILE 6 -0.2719
VAL 7 -0.2719
LYS 8 0.7253
GLU 9 -1.2936
GLY 10 -0.2719
TRP 11 -0.2719
LEU 12 -0.2719
HIS 13 -0.2719
LYS 14 0.7253
ARG 15 0.7253
GLY 16 -0.2719
GLU 17 -1.2936
TYR 18 -0.2719
ILE 19 -0.2719
LYS 20 0.7253
THR 21 -0.2719
TRP 22 -0.2719
ARG 23 0.7253
ARG 25 0.7253
TYR 26 -0.2719
PHE 27 -0.2719
LEU 28 -0.2719
LEU 29 -0.2719
LYS 30 0.7253
ASN 31 -0.2719
ASP 32 -1.2936
GLY 33 -0.2719
THR 34 -0.2719
PHE 35 -0.2719
ILE 36 -0.2719
GLY 37 -0.2719
TYR 38 -0.2719
LYS 39 0.7253
GLU 40 -1.2936
ARG 41 0.7253
GLN 43 -0.2719
ASP 44 -1.2936
VAL 45 -0.2719
ASP 46 -1.2936
GLN 47 -0.2719
ARG 48 0.7253
GLU 49 -1.2936
ALA 50 -0.2719
LEU 52 -0.2719
ASN 53 -0.2719
ASN 54 -0.2719
PHE 55 -0.2719
SER 56 -0.6994
VAL 57 -0.2719
ALA 58 -0.2719
GLN 59 -0.2719
CYS 60 -1.2719
GLN 61 -0.2719
LEU 62 -0.2719
MET 63 -0.2719
LYS 64 0.7253
THR 65 -0.2719
GLU 66 -1.2936
ARG 67 0.7253
ARG 69 0.7253
ASN 71 -0.2719
THR 72 -0.2719
PHE 73 -0.2719
ILE 74 -0.2719
ILE 75 -0.2719
ARG 76 0.7253
CYS 77 -1.2719
LEU 78 -0.2719
GLN 79 -0.2719
TRP 80 -0.2719
THR 81 -0.2719
THR 82 -0.2719
VAL 83 -0.2719
ILE 84 -0.2719
GLU 85 -1.2936
ARG 86 0.7253
THR 87 -0.2719
PHE 88 -0.2719
HIS 89 -0.2719
VAL 90 -0.2719
GLU 91 -1.2936
THR 92 -0.2719
GLU 94 -1.2936
GLU 95 -1.2936
ARG 96 0.7253
GLU 97 -1.2936
GLU 98 -1.2936
TRP 99 -0.2719
THR 100 -0.2719
THR 101 -0.2719
ALA 102 -0.2719
ILE 103 -0.2719
GLN 104 -0.2719
THR 105 -0.2719
VAL 106 -0.2719
ALA 107 -0.2719
ASP 108 -1.2936
GLY 109 -0.2719
LEU 110 -0.2719
LYS 111 0.7253
LYS 112 0.7253
GLN 113 -0.2719
GLU 114 -1.2936
GLU 115 -1.2936
GLU 116 -1.2936
GLU 117 -1.2936
MET 118 -0.2719
ASP 119 -1.2936
PHE 120 -0.2719
ARG 121 0.7253
SER 122 -0.6994
GLY 123 -0.2719
SER 124 -0.6994
SER 126 -0.6994
ASP 127 -1.2936
ASN 128 -0.2719
SER 129 -0.6994
GLY 130 -0.2719
ALA 131 -0.2719
GLU 132 -1.2936
GLU 133 -1.2936
MET 134 -0.2719
GLU 135 -1.2936
VAL 136 -0.2719
SER 137 -0.6994
LEU 138 -0.2719
ALA 139 -0.2719
LYS 140 0.7253
LYS 142 0.7253
HIS 143 -0.2719
ARG 144 0.7253
VAL 145 -0.2719
THR 146 -0.2719
MET 147 -0.2719
ASN 148 -0.2719
GLU 149 -1.2936
PHE 150 -0.2719
GLU 151 -1.2936
TYR 152 -0.2719
LEU 153 -0.2719
LYS 154 0.7253
LEU 155 -0.2719
LEU 156 -0.2719
GLY 157 -0.2719
LYS 158 0.7253
GLY 159 -0.2719
THR 160 -0.2719
PHE 161 -0.2719
GLY 162 -0.2719
LYS 163 0.7253
VAL 164 -0.2719
ILE 165 -0.2719
LEU 166 -0.2719
VAL 167 -0.2719
LYS 168 0.7253
GLU 169 -1.2936
LYS 170 0.7253
ALA 171 -0.2719
THR 172 -0.2719
GLY 173 -0.2719
ARG 174 0.7253
TYR 175 -0.2719
TYR 176 -0.2719
ALA 177 -0.2719
MET 178 -0.2719
LYS 179 0.7253
ILE 180 -0.2719
LEU 181 -0.2719
LYS 182 0.7253
LYS 183 0.7253
GLU 184 -1.2936
VAL 185 -0.2719
ILE 186 -0.2719
VAL 187 -0.2719
ALA 188 -0.2719
LYS 189 0.7253
ASP 190 -1.2936
GLU 191 -1.2936
VAL 192 -0.2719
ALA 193 -0.2719
HIS 194 -0.2719
THR 195 -0.2719
LEU 196 -0.2719
THR 197 -0.2719
GLU 198 -1.2936
ASN 199 -0.2719
ARG 200 0.7253
VAL 201 -0.2719
LEU 202 -0.2719
GLN 203 -0.2719
ASN 204 -0.2719
SER 205 -0.6994
ARG 206 0.7253
HIS 207 -0.2719
PHE 209 -0.2719
LEU 210 -0.2719
THR 211 -0.2719
ALA 212 -0.2719
LEU 213 -0.2719
LYS 214 0.7253
TYR 215 -0.2719
SER 216 -0.6994
PHE 217 -0.2719
GLN 218 -0.2719
THR 219 -0.2719
HIS 220 -0.2719
ASP 221 -1.2936
ARG 222 0.7253
LEU 223 -0.2719
CYS 224 -1.2719
PHE 225 -0.2719
VAL 226 -0.2719
MET 227 -0.2719
GLU 228 -1.2936
TYR 229 -0.2719
ALA 230 -0.2719
ASN 231 -0.2719
GLY 232 -0.2719
GLY 233 -0.2719
GLU 234 -1.2936
LEU 235 -0.2719
PHE 236 -0.2719
PHE 237 -0.2719
HIS 238 -0.2719
LEU 239 -0.2719
SER 240 -0.6994
ARG 241 0.7253
GLU 242 -1.2936
ARG 243 0.7253
VAL 244 -0.2719
PHE 245 -0.2719
SER 246 -0.6994
GLU 247 -1.2936
ASP 248 -1.2936
ARG 249 0.7253
ALA 250 -0.2719
ARG 251 0.7253
PHE 252 -0.2719
TYR 253 -0.2719
GLY 254 -0.2719
ALA 255 -0.2719
GLU 256 -1.2936
ILE 257 -0.2719
VAL 258 -0.2719
SER 259 -0.6994
ALA 260 -0.2719
LEU 261 -0.2719
ASP 262 -1.2936
TYR 263 -0.2719
LEU 264 -0.2719
HIS 265 -0.2719
SER 266 -0.6994
GLU 267 -1.2936
LYS 268 0.7253
ASN 269 -0.2719
VAL 270 -0.2719
VAL 271 -0.2719
TYR 272 -0.2719
ARG 273 0.7253
ASP 274 -1.2936
LEU 275 -0.2719
LYS 276 0.7253
LEU 277 -0.2719
GLU 278 -1.2936
ASN 279 -0.2719
LEU 280 -0.2719
MET 281 -0.2719
LEU 282 -0.2719
ASP 283 -1.2936
LYS 284 0.7253
ASP 285 -1.2936
GLY 286 -0.2719
HIS 287 -0.2719
ILE 288 -0.2719
LYS 289 0.7253
ILE 290 -0.2719
THR 291 -0.2719
ASP 292 -1.2936
PHE 293 -0.2719
GLY 294 -0.2719
LEU 295 -0.2719
CYS 296 -1.2719
LYS 297 0.7253
GLU 298 -1.2936
GLY 299 -0.2719
ILE 300 -0.2719
LYS 301 0.7253
ASP 302 -1.2936
GLY 303 -0.2719
ALA 304 -0.2719
THR 305 -0.2719
MET 306 -0.2719
LYS 307 0.7253
THR 308 -0.2719
PHE 309 -0.2719
CYS 310 -1.2719
GLY 311 -0.2719
THR 312 -0.2719
GLU 314 -1.2936
TYR 315 -0.2719
LEU 316 -0.2719
ALA 317 -0.2719
GLU 319 -1.2936
VAL 320 -0.2719
LEU 321 -0.2719
GLU 322 -1.2936
ASP 323 -1.2936
ASN 324 -0.2719
ASP 325 -1.2936
TYR 326 -0.2719
GLY 327 -0.2719
ARG 328 0.7253
ALA 329 -0.2719
VAL 330 -0.2719
ASP 331 -1.2936
TRP 332 -0.2719
TRP 333 -0.2719
GLY 334 -0.2719
LEU 335 -0.2719
GLY 336 -0.2719
VAL 337 -0.2719
VAL 338 -0.2719
MET 339 -0.2719
TYR 340 -0.2719
GLU 341 -1.2936
MET 342 -0.2719
MET 343 -0.2719
CYS 344 -1.2719
GLY 345 -0.2719
ARG 346 0.7253
LEU 347 -0.2719
PHE 349 -0.2719
TYR 350 -0.2719
ASN 351 -0.2719
GLN 352 -0.2719
ASP 353 -1.2936
HIS 354 -0.2719
GLU 355 -1.2936
LYS 356 0.7253
LEU 357 -0.2719
PHE 358 -0.2719
GLU 359 -1.2936
LEU 360 -0.2719
ILE 361 -0.2719
LEU 362 -0.2719
MET 363 -0.2719
GLU 364 -1.2936
GLU 365 -1.2936
ILE 366 -0.2719
ARG 367 0.7253
PHE 368 -0.2719
ARG 370 0.7253
THR 371 -0.2719
LEU 372 -0.2719
GLY 373 -0.2719
GLU 375 -1.2936
ALA 376 -0.2719
LYS 377 0.7253
SER 378 -0.6994
LEU 379 -0.2719
LEU 380 -0.2719
SER 381 -0.6994
GLY 382 -0.2719
LEU 383 -0.2719
LEU 384 -0.2719
LYS 385 0.7253
LYS 386 0.7253
ASP 387 -1.2936
LYS 389 0.7253
GLN 390 -0.2719
ARG 391 0.7253
LEU 392 -0.2719
GLY 393 -0.2719
GLY 394 -0.2719
GLY 395 -0.2719
SER 396 -0.6994
GLU 397 -1.2936
ASP 398 -1.2936
ALA 399 -0.2719
LYS 400 0.7253
GLU 401 -1.2936
ILE 402 -0.2719
MET 403 -0.2719
GLN 404 -0.2719
HIS 405 -0.2719
ARG 406 0.7253
PHE 407 -0.2719
PHE 408 -0.2719
ALA 409 -0.2719
GLY 410 -0.2719
ILE 411 -0.2719
VAL 412 -0.2719
TRP 413 -0.2719
GLN 414 -0.2719
HIS 415 -0.2719
VAL 416 -0.2719
TYR 417 -0.2719
GLU 418 -1.2936
LYS 419 0.7253
LYS 420 0.7253
LEU 421 -0.2719
SER 422 -0.6994
PHE 425 -0.2719
LYS 426 0.7253
GLN 428 -0.2719
VAL 429 -0.2719
THR 430 -0.2719
SER 431 -0.6994
GLU 432 -1.2936
THR 433 -0.2719
ASP 434 -1.2936
THR 435 -0.2719
ARG 436 0.7253
TYR 437 -0.2719
PHE 438 -0.2719
ASP 439 -1.2936
GLU 440 -1.2936
GLU 441 -1.2936
PHE 442 -0.2719
THR 443 -0.2719
ALA 444 -0.2719
GLN 445 -0.2719
MET 446 -0.2719
ILE 447 -0.2719
THR 448 -0.2719
ILE 449 -0.2719
THR 450 -0.2719
ASP 453 -1.2936
GLN 454 -0.2719
ASP 455 -1.2936
ASP 456 -1.2936
SER 457 -0.6994
MET 458 -0.2719
GLU 459 -1.2936
CYS 460 -1.2719
VAL 461 -0.2719
ASP 462 -1.2936
SER 463 -0.6994
GLU 464 -1.2936
ARG 465 0.7253
ARG 466 0.7253
HIS 468 -0.2719
PHE 469 -0.2719
GLN 471 -0.2719
PHE 472 -0.2719
SER 473 -0.6994
TYR 474 -0.2719
SER 475 -0.6994
ALA 476 -0.2719
SER 477 -0.6994
GLY 478 -0.2719
THR 479 -0.2719
ALA 480 0.296
Correct charges are unknown for 23 non-standard atom names in otherwise standard residues
Charges of 0.0 were assigned to the unknown atoms
1 model(s) had non-integral total charge
Details in reply log
The following problems occurred while reading PDB file for frame_747500.pdb
warning: Ignored bad PDB record found on line 1
warning: Ignored bad PDB record found on line 3
Model 0 (frame_747500.pdb) appears to be a protein without secondary structure assignments.
Automatically computing assignments using 'ksdssp' and parameter values:
energy cutoff -0.5
minimum helix length 3
minimum strand length 3
Use command 'help ksdssp' for more information.
Residues with incomplete side chains:
ILE 6
ILE 19
ILE 36
ILE 74
ILE 75
ILE 84
ILE 103
ILE 165
ILE 180
ILE 186
ILE 257
ILE 288
ILE 290
ILE 300
ILE 361
ILE 366
ILE 402
ILE 411
ILE 447
ILE 449
Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True'
ILE 6: phi -97.6, psi 123.0 trans
Chi angles for ILE 6: -49.2
ILE 19: phi -110.9, psi 157.8 trans
Chi angles for ILE 19: 56.5
ILE 36: phi -113.4, psi 132.3 trans
Chi angles for ILE 36: -49.8
ILE 74: phi -106.1, psi 127.7 trans
Chi angles for ILE 74: -55.6
ILE 75: phi -117.2, psi 133.7 trans
Chi angles for ILE 75: -55.8
ILE 84: phi -98.3, psi 121.6 trans
Chi angles for ILE 84: -68.6
ILE 103: phi -61.3, psi -46.5 trans
Chi angles for ILE 103: -81.6
ILE 165: phi -113.3, psi 146.0 trans
Chi angles for ILE 165: 49.5
ILE 180: phi -96.5, psi 127.6 trans
Chi angles for ILE 180: -57.0
ILE 186: phi -68.3, psi 152.4 trans
Chi angles for ILE 186: 58.6
ILE 257: phi -59.4, psi -43.6 trans
Chi angles for ILE 257: -63.7
ILE 288: phi -95.2, psi 104.5 trans
Chi angles for ILE 288: -54.8
ILE 290: phi -59.0, psi 103.3 trans
Chi angles for ILE 290: -70.7
ILE 300: phi -59.3, psi 153.1 trans
Chi angles for ILE 300: 69.1
ILE 361: phi -68.8, psi -24.6 trans
Chi angles for ILE 361: 73.7
ILE 366: phi -48.8, psi 148.2 trans
Chi angles for ILE 366: -156.2
ILE 402: phi -77.8, psi -45.6 trans
Chi angles for ILE 402: -56.6
ILE 411: phi -123.7, psi 143.9 trans
Chi angles for ILE 411: -172.2
ILE 447: phi -78.2, psi 130.4 trans
Chi angles for ILE 447: -61.5
ILE 449: phi -104.2, psi 10.1 trans
Chi angles for ILE 449: 52.1
Applying ILE rotamer (chi angles: 64.6 171.3) to ILE 361
Applying ILE rotamer (chi angles: -55.4 -59.0) to ILE 84
Applying ILE rotamer (chi angles: -65.5 168.9) to ILE 402
Applying ILE rotamer (chi angles: -60.7 170.4) to ILE 75
Applying ILE rotamer (chi angles: -61.2 170.5) to ILE 290
Applying ILE rotamer (chi angles: 60.6 171.1) to ILE 165
Applying ILE rotamer (chi angles: 61.7 170.9) to ILE 19
Applying ILE rotamer (chi angles: -168.6 167.4) to ILE 366
Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 257
Applying ILE rotamer (chi angles: 62.4 170.2) to ILE 186
Applying ILE rotamer (chi angles: 63.8 170.0) to ILE 449
Applying ILE rotamer (chi angles: -61.3 170.0) to ILE 74
Applying ILE rotamer (chi angles: -61.3 170.0) to ILE 36
Applying ILE rotamer (chi angles: 60.9 170.1) to ILE 300
Applying ILE rotamer (chi angles: -67.8 167.9) to ILE 103
Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 447
Applying ILE rotamer (chi angles: -54.1 -58.4) to ILE 288
Applying ILE rotamer (chi angles: -61.6 169.5) to ILE 180
Applying ILE rotamer (chi angles: -175.0 166.3) to ILE 411
Applying ILE rotamer (chi angles: -60.4 170.3) to ILE 6
No SEQRES records for frame_747500.pdb (#0) principal chain; guessing terminii instead
Chain-initial residues that are actual N terminii: MET 1
Chain-initial residues that are not actual N terminii:
Chain-final residues that are actual C terminii: ALA 480
Chain-final residues that are not actual C terminii:
399 hydrogen bonds
Hydrogens added
Charge model: AMBER ff14SB
Non-standard atom names:
LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
ALA OT1 (ALA 480 OT1)
TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others)
MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
ALA OT2 (ALA 480 OT2)
Total charge for #0: -152.379
The following residues had non-integral charges:
SER 2 -0.6994
ASP 3 -1.2936
VAL 4 -0.2719
ALA 5 -0.2719
ILE 6 -0.2719
VAL 7 -0.2719
LYS 8 0.7253
GLU 9 -1.2936
GLY 10 -0.2719
TRP 11 -0.2719
LEU 12 -0.2719
HIS 13 -0.2719
LYS 14 0.7253
ARG 15 0.7253
GLY 16 -0.2719
GLU 17 -1.2936
TYR 18 -0.2719
ILE 19 -0.2719
LYS 20 0.7253
THR 21 -0.2719
TRP 22 -0.2719
ARG 23 0.7253
ARG 25 0.7253
TYR 26 -0.2719
PHE 27 -0.2719
LEU 28 -0.2719
LEU 29 -0.2719
LYS 30 0.7253
ASN 31 -0.2719
ASP 32 -1.2936
GLY 33 -0.2719
THR 34 -0.2719
PHE 35 -0.2719
ILE 36 -0.2719
GLY 37 -0.2719
TYR 38 -0.2719
LYS 39 0.7253
GLU 40 -1.2936
ARG 41 0.7253
GLN 43 -0.2719
ASP 44 -1.2936
VAL 45 -0.2719
ASP 46 -1.2936
GLN 47 -0.2719
ARG 48 0.7253
GLU 49 -1.2936
ALA 50 -0.2719
LEU 52 -0.2719
ASN 53 -0.2719
ASN 54 -0.2719
PHE 55 -0.2719
SER 56 -0.6994
VAL 57 -0.2719
ALA 58 -0.2719
GLN 59 -0.2719
CYS 60 -1.2719
GLN 61 -0.2719
LEU 62 -0.2719
MET 63 -0.2719
LYS 64 0.7253
THR 65 -0.2719
GLU 66 -1.2936
ARG 67 0.7253
ARG 69 0.7253
ASN 71 -0.2719
THR 72 -0.2719
PHE 73 -0.2719
ILE 74 -0.2719
ILE 75 -0.2719
ARG 76 0.7253
CYS 77 -1.2719
LEU 78 -0.2719
GLN 79 -0.2719
TRP 80 -0.2719
THR 81 -0.2719
THR 82 -0.2719
VAL 83 -0.2719
ILE 84 -0.2719
GLU 85 -1.2936
ARG 86 0.7253
THR 87 -0.2719
PHE 88 -0.2719
HIS 89 -0.2719
VAL 90 -0.2719
GLU 91 -1.2936
THR 92 -0.2719
GLU 94 -1.2936
GLU 95 -1.2936
ARG 96 0.7253
GLU 97 -1.2936
GLU 98 -1.2936
TRP 99 -0.2719
THR 100 -0.2719
THR 101 -0.2719
ALA 102 -0.2719
ILE 103 -0.2719
GLN 104 -0.2719
THR 105 -0.2719
VAL 106 -0.2719
ALA 107 -0.2719
ASP 108 -1.2936
GLY 109 -0.2719
LEU 110 -0.2719
LYS 111 0.7253
LYS 112 0.7253
GLN 113 -0.2719
GLU 114 -1.2936
GLU 115 -1.2936
GLU 116 -1.2936
GLU 117 -1.2936
MET 118 -0.2719
ASP 119 -1.2936
PHE 120 -0.2719
ARG 121 0.7253
SER 122 -0.6994
GLY 123 -0.2719
SER 124 -0.6994
SER 126 -0.6994
ASP 127 -1.2936
ASN 128 -0.2719
SER 129 -0.6994
GLY 130 -0.2719
ALA 131 -0.2719
GLU 132 -1.2936
GLU 133 -1.2936
MET 134 -0.2719
GLU 135 -1.2936
VAL 136 -0.2719
SER 137 -0.6994
LEU 138 -0.2719
ALA 139 -0.2719
LYS 140 0.7253
LYS 142 0.7253
HIS 143 -0.2719
ARG 144 0.7253
VAL 145 -0.2719
THR 146 -0.2719
MET 147 -0.2719
ASN 148 -0.2719
GLU 149 -1.2936
PHE 150 -0.2719
GLU 151 -1.2936
TYR 152 -0.2719
LEU 153 -0.2719
LYS 154 0.7253
LEU 155 -0.2719
LEU 156 -0.2719
GLY 157 -0.2719
LYS 158 0.7253
GLY 159 -0.2719
THR 160 -0.2719
PHE 161 -0.2719
GLY 162 -0.2719
LYS 163 0.7253
VAL 164 -0.2719
ILE 165 -0.2719
LEU 166 -0.2719
VAL 167 -0.2719
LYS 168 0.7253
GLU 169 -1.2936
LYS 170 0.7253
ALA 171 -0.2719
THR 172 -0.2719
GLY 173 -0.2719
ARG 174 0.7253
TYR 175 -0.2719
TYR 176 -0.2719
ALA 177 -0.2719
MET 178 -0.2719
LYS 179 0.7253
ILE 180 -0.2719
LEU 181 -0.2719
LYS 182 0.7253
LYS 183 0.7253
GLU 184 -1.2936
VAL 185 -0.2719
ILE 186 -0.2719
VAL 187 -0.2719
ALA 188 -0.2719
LYS 189 0.7253
ASP 190 -1.2936
GLU 191 -1.2936
VAL 192 -0.2719
ALA 193 -0.2719
HIS 194 -0.2719
THR 195 -0.2719
LEU 196 -0.2719
THR 197 -0.2719
GLU 198 -1.2936
ASN 199 -0.2719
ARG 200 0.7253
VAL 201 -0.2719
LEU 202 -0.2719
GLN 203 -0.2719
ASN 204 -0.2719
SER 205 -0.6994
ARG 206 0.7253
HIS 207 -0.2719
PHE 209 -0.2719
LEU 210 -0.2719
THR 211 -0.2719
ALA 212 -0.2719
LEU 213 -0.2719
LYS 214 0.7253
TYR 215 -0.2719
SER 216 -0.6994
PHE 217 -0.2719
GLN 218 -0.2719
THR 219 -0.2719
HIS 220 -0.2719
ASP 221 -1.2936
ARG 222 0.7253
LEU 223 -0.2719
CYS 224 -1.2719
PHE 225 -0.2719
VAL 226 -0.2719
MET 227 -0.2719
GLU 228 -1.2936
TYR 229 -0.2719
ALA 230 -0.2719
ASN 231 -0.2719
GLY 232 -0.2719
GLY 233 -0.2719
GLU 234 -1.2936
LEU 235 -0.2719
PHE 236 -0.2719
PHE 237 -0.2719
HIS 238 -0.2719
LEU 239 -0.2719
SER 240 -0.6994
ARG 241 0.7253
GLU 242 -1.2936
ARG 243 0.7253
VAL 244 -0.2719
PHE 245 -0.2719
SER 246 -0.6994
GLU 247 -1.2936
ASP 248 -1.2936
ARG 249 0.7253
ALA 250 -0.2719
ARG 251 0.7253
PHE 252 -0.2719
TYR 253 -0.2719
GLY 254 -0.2719
ALA 255 -0.2719
GLU 256 -1.2936
ILE 257 -0.2719
VAL 258 -0.2719
SER 259 -0.6994
ALA 260 -0.2719
LEU 261 -0.2719
ASP 262 -1.2936
TYR 263 -0.2719
LEU 264 -0.2719
HIS 265 -0.2719
SER 266 -0.6994
GLU 267 -1.2936
LYS 268 0.7253
ASN 269 -0.2719
VAL 270 -0.2719
VAL 271 -0.2719
TYR 272 -0.2719
ARG 273 0.7253
ASP 274 -1.2936
LEU 275 -0.2719
LYS 276 0.7253
LEU 277 -0.2719
GLU 278 -1.2936
ASN 279 -0.2719
LEU 280 -0.2719
MET 281 -0.2719
LEU 282 -0.2719
ASP 283 -1.2936
LYS 284 0.7253
ASP 285 -1.2936
GLY 286 -0.2719
HIS 287 -0.2719
ILE 288 -0.2719
LYS 289 0.7253
ILE 290 -0.2719
THR 291 -0.2719
ASP 292 -1.2936
PHE 293 -0.2719
GLY 294 -0.2719
LEU 295 -0.2719
CYS 296 -1.2719
LYS 297 0.7253
GLU 298 -1.2936
GLY 299 -0.2719
ILE 300 -0.2719
LYS 301 0.7253
ASP 302 -1.2936
GLY 303 -0.2719
ALA 304 -0.2719
THR 305 -0.2719
MET 306 -0.2719
LYS 307 0.7253
THR 308 -0.2719
PHE 309 -0.2719
CYS 310 -1.2719
GLY 311 -0.2719
THR 312 -0.2719
GLU 314 -1.2936
TYR 315 -0.2719
LEU 316 -0.2719
ALA 317 -0.2719
GLU 319 -1.2936
VAL 320 -0.2719
LEU 321 -0.2719
GLU 322 -1.2936
ASP 323 -1.2936
ASN 324 -0.2719
ASP 325 -1.2936
TYR 326 -0.2719
GLY 327 -0.2719
ARG 328 0.7253
ALA 329 -0.2719
VAL 330 -0.2719
ASP 331 -1.2936
TRP 332 -0.2719
TRP 333 -0.2719
GLY 334 -0.2719
LEU 335 -0.2719
GLY 336 -0.2719
VAL 337 -0.2719
VAL 338 -0.2719
MET 339 -0.2719
TYR 340 -0.2719
GLU 341 -1.2936
MET 342 -0.2719
MET 343 -0.2719
CYS 344 -1.2719
GLY 345 -0.2719
ARG 346 0.7253
LEU 347 -0.2719
PHE 349 -0.2719
TYR 350 -0.2719
ASN 351 -0.2719
GLN 352 -0.2719
ASP 353 -1.2936
HIS 354 -0.2719
GLU 355 -1.2936
LYS 356 0.7253
LEU 357 -0.2719
PHE 358 -0.2719
GLU 359 -1.2936
LEU 360 -0.2719
ILE 361 -0.2719
LEU 362 -0.2719
MET 363 -0.2719
GLU 364 -1.2936
GLU 365 -1.2936
ILE 366 -0.2719
ARG 367 0.7253
PHE 368 -0.2719
ARG 370 0.7253
THR 371 -0.2719
LEU 372 -0.2719
GLY 373 -0.2719
GLU 375 -1.2936
ALA 376 -0.2719
LYS 377 0.7253
SER 378 -0.6994
LEU 379 -0.2719
LEU 380 -0.2719
SER 381 -0.6994
GLY 382 -0.2719
LEU 383 -0.2719
LEU 384 -0.2719
LYS 385 0.7253
LYS 386 0.7253
ASP 387 -1.2936
LYS 389 0.7253
GLN 390 -0.2719
ARG 391 0.7253
LEU 392 -0.2719
GLY 393 -0.2719
GLY 394 -0.2719
GLY 395 -0.2719
SER 396 -0.6994
GLU 397 -1.2936
ASP 398 -1.2936
ALA 399 -0.2719
LYS 400 0.7253
GLU 401 -1.2936
ILE 402 -0.2719
MET 403 -0.2719
GLN 404 -0.2719
HIS 405 -0.2719
ARG 406 0.7253
PHE 407 -0.2719
PHE 408 -0.2719
ALA 409 -0.2719
GLY 410 -0.2719
ILE 411 -0.2719
VAL 412 -0.2719
TRP 413 -0.2719
GLN 414 -0.2719
HIS 415 -0.2719
VAL 416 -0.2719
TYR 417 -0.2719
GLU 418 -1.2936
LYS 419 0.7253
LYS 420 0.7253
LEU 421 -0.2719
SER 422 -0.6994
PHE 425 -0.2719
LYS 426 0.7253
GLN 428 -0.2719
VAL 429 -0.2719
THR 430 -0.2719
SER 431 -0.6994
GLU 432 -1.2936
THR 433 -0.2719
ASP 434 -1.2936
THR 435 -0.2719
ARG 436 0.7253
TYR 437 -0.2719
PHE 438 -0.2719
ASP 439 -1.2936
GLU 440 -1.2936
GLU 441 -1.2936
PHE 442 -0.2719
THR 443 -0.2719
ALA 444 -0.2719
GLN 445 -0.2719
MET 446 -0.2719
ILE 447 -0.2719
THR 448 -0.2719
ILE 449 -0.2719
THR 450 -0.2719
ASP 453 -1.2936
GLN 454 -0.2719
ASP 455 -1.2936
ASP 456 -1.2936
SER 457 -0.6994
MET 458 -0.2719
GLU 459 -1.2936
CYS 460 -1.2719
VAL 461 -0.2719
ASP 462 -1.2936
SER 463 -0.6994
GLU 464 -1.2936
ARG 465 0.7253
ARG 466 0.7253
HIS 468 -0.2719
PHE 469 -0.2719
GLN 471 -0.2719
PHE 472 -0.2719
SER 473 -0.6994
TYR 474 -0.2719
SER 475 -0.6994
ALA 476 -0.2719
SER 477 -0.6994
GLY 478 -0.2719
THR 479 -0.2719
ALA 480 0.296
Correct charges are unknown for 23 non-standard atom names in otherwise standard residues
Charges of 0.0 were assigned to the unknown atoms
1 model(s) had non-integral total charge
Details in reply log
No incomplete side chains
No SEQRES records for frame_747500.pdb (#0) principal chain; guessing terminii instead
Chain-initial residues that are actual N terminii: MET 1
Chain-initial residues that are not actual N terminii:
Chain-final residues that are actual C terminii: ALA 480
Chain-final residues that are not actual C terminii:
399 hydrogen bonds
Hydrogens added
Charge model: AMBER ff14SB
Non-standard atom names:
LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
ALA OT1 (ALA 480 OT1)
TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others)
MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
ALA OT2 (ALA 480 OT2)
Total charge for #0: -152.379
The following residues had non-integral charges:
SER 2 -0.6994
ASP 3 -1.2936
VAL 4 -0.2719
ALA 5 -0.2719
ILE 6 -0.2719
VAL 7 -0.2719
LYS 8 0.7253
GLU 9 -1.2936
GLY 10 -0.2719
TRP 11 -0.2719
LEU 12 -0.2719
HIS 13 -0.2719
LYS 14 0.7253
ARG 15 0.7253
GLY 16 -0.2719
GLU 17 -1.2936
TYR 18 -0.2719
ILE 19 -0.2719
LYS 20 0.7253
THR 21 -0.2719
TRP 22 -0.2719
ARG 23 0.7253
ARG 25 0.7253
TYR 26 -0.2719
PHE 27 -0.2719
LEU 28 -0.2719
LEU 29 -0.2719
LYS 30 0.7253
ASN 31 -0.2719
ASP 32 -1.2936
GLY 33 -0.2719
THR 34 -0.2719
PHE 35 -0.2719
ILE 36 -0.2719
GLY 37 -0.2719
TYR 38 -0.2719
LYS 39 0.7253
GLU 40 -1.2936
ARG 41 0.7253
GLN 43 -0.2719
ASP 44 -1.2936
VAL 45 -0.2719
ASP 46 -1.2936
GLN 47 -0.2719
ARG 48 0.7253
GLU 49 -1.2936
ALA 50 -0.2719
LEU 52 -0.2719
ASN 53 -0.2719
ASN 54 -0.2719
PHE 55 -0.2719
SER 56 -0.6994
VAL 57 -0.2719
ALA 58 -0.2719
GLN 59 -0.2719
CYS 60 -1.2719
GLN 61 -0.2719
LEU 62 -0.2719
MET 63 -0.2719
LYS 64 0.7253
THR 65 -0.2719
GLU 66 -1.2936
ARG 67 0.7253
ARG 69 0.7253
ASN 71 -0.2719
THR 72 -0.2719
PHE 73 -0.2719
ILE 74 -0.2719
ILE 75 -0.2719
ARG 76 0.7253
CYS 77 -1.2719
LEU 78 -0.2719
GLN 79 -0.2719
TRP 80 -0.2719
THR 81 -0.2719
THR 82 -0.2719
VAL 83 -0.2719
ILE 84 -0.2719
GLU 85 -1.2936
ARG 86 0.7253
THR 87 -0.2719
PHE 88 -0.2719
HIS 89 -0.2719
VAL 90 -0.2719
GLU 91 -1.2936
THR 92 -0.2719
GLU 94 -1.2936
GLU 95 -1.2936
ARG 96 0.7253
GLU 97 -1.2936
GLU 98 -1.2936
TRP 99 -0.2719
THR 100 -0.2719
THR 101 -0.2719
ALA 102 -0.2719
ILE 103 -0.2719
GLN 104 -0.2719
THR 105 -0.2719
VAL 106 -0.2719
ALA 107 -0.2719
ASP 108 -1.2936
GLY 109 -0.2719
LEU 110 -0.2719
LYS 111 0.7253
LYS 112 0.7253
GLN 113 -0.2719
GLU 114 -1.2936
GLU 115 -1.2936
GLU 116 -1.2936
GLU 117 -1.2936
MET 118 -0.2719
ASP 119 -1.2936
PHE 120 -0.2719
ARG 121 0.7253
SER 122 -0.6994
GLY 123 -0.2719
SER 124 -0.6994
SER 126 -0.6994
ASP 127 -1.2936
ASN 128 -0.2719
SER 129 -0.6994
GLY 130 -0.2719
ALA 131 -0.2719
GLU 132 -1.2936
GLU 133 -1.2936
MET 134 -0.2719
GLU 135 -1.2936
VAL 136 -0.2719
SER 137 -0.6994
LEU 138 -0.2719
ALA 139 -0.2719
LYS 140 0.7253
LYS 142 0.7253
HIS 143 -0.2719
ARG 144 0.7253
VAL 145 -0.2719
THR 146 -0.2719
MET 147 -0.2719
ASN 148 -0.2719
GLU 149 -1.2936
PHE 150 -0.2719
GLU 151 -1.2936
TYR 152 -0.2719
LEU 153 -0.2719
LYS 154 0.7253
LEU 155 -0.2719
LEU 156 -0.2719
GLY 157 -0.2719
LYS 158 0.7253
GLY 159 -0.2719
THR 160 -0.2719
PHE 161 -0.2719
GLY 162 -0.2719
LYS 163 0.7253
VAL 164 -0.2719
ILE 165 -0.2719
LEU 166 -0.2719
VAL 167 -0.2719
LYS 168 0.7253
GLU 169 -1.2936
LYS 170 0.7253
ALA 171 -0.2719
THR 172 -0.2719
GLY 173 -0.2719
ARG 174 0.7253
TYR 175 -0.2719
TYR 176 -0.2719
ALA 177 -0.2719
MET 178 -0.2719
LYS 179 0.7253
ILE 180 -0.2719
LEU 181 -0.2719
LYS 182 0.7253
LYS 183 0.7253
GLU 184 -1.2936
VAL 185 -0.2719
ILE 186 -0.2719
VAL 187 -0.2719
ALA 188 -0.2719
LYS 189 0.7253
ASP 190 -1.2936
GLU 191 -1.2936
VAL 192 -0.2719
ALA 193 -0.2719
HIS 194 -0.2719
THR 195 -0.2719
LEU 196 -0.2719
THR 197 -0.2719
GLU 198 -1.2936
ASN 199 -0.2719
ARG 200 0.7253
VAL 201 -0.2719
LEU 202 -0.2719
GLN 203 -0.2719
ASN 204 -0.2719
SER 205 -0.6994
ARG 206 0.7253
HIS 207 -0.2719
PHE 209 -0.2719
LEU 210 -0.2719
THR 211 -0.2719
ALA 212 -0.2719
LEU 213 -0.2719
LYS 214 0.7253
TYR 215 -0.2719
SER 216 -0.6994
PHE 217 -0.2719
GLN 218 -0.2719
THR 219 -0.2719
HIS 220 -0.2719
ASP 221 -1.2936
ARG 222 0.7253
LEU 223 -0.2719
CYS 224 -1.2719
PHE 225 -0.2719
VAL 226 -0.2719
MET 227 -0.2719
GLU 228 -1.2936
TYR 229 -0.2719
ALA 230 -0.2719
ASN 231 -0.2719
GLY 232 -0.2719
GLY 233 -0.2719
GLU 234 -1.2936
LEU 235 -0.2719
PHE 236 -0.2719
PHE 237 -0.2719
HIS 238 -0.2719
LEU 239 -0.2719
SER 240 -0.6994
ARG 241 0.7253
GLU 242 -1.2936
ARG 243 0.7253
VAL 244 -0.2719
PHE 245 -0.2719
SER 246 -0.6994
GLU 247 -1.2936
ASP 248 -1.2936
ARG 249 0.7253
ALA 250 -0.2719
ARG 251 0.7253
PHE 252 -0.2719
TYR 253 -0.2719
GLY 254 -0.2719
ALA 255 -0.2719
GLU 256 -1.2936
ILE 257 -0.2719
VAL 258 -0.2719
SER 259 -0.6994
ALA 260 -0.2719
LEU 261 -0.2719
ASP 262 -1.2936
TYR 263 -0.2719
LEU 264 -0.2719
HIS 265 -0.2719
SER 266 -0.6994
GLU 267 -1.2936
LYS 268 0.7253
ASN 269 -0.2719
VAL 270 -0.2719
VAL 271 -0.2719
TYR 272 -0.2719
ARG 273 0.7253
ASP 274 -1.2936
LEU 275 -0.2719
LYS 276 0.7253
LEU 277 -0.2719
GLU 278 -1.2936
ASN 279 -0.2719
LEU 280 -0.2719
MET 281 -0.2719
LEU 282 -0.2719
ASP 283 -1.2936
LYS 284 0.7253
ASP 285 -1.2936
GLY 286 -0.2719
HIS 287 -0.2719
ILE 288 -0.2719
LYS 289 0.7253
ILE 290 -0.2719
THR 291 -0.2719
ASP 292 -1.2936
PHE 293 -0.2719
GLY 294 -0.2719
LEU 295 -0.2719
CYS 296 -1.2719
LYS 297 0.7253
GLU 298 -1.2936
GLY 299 -0.2719
ILE 300 -0.2719
LYS 301 0.7253
ASP 302 -1.2936
GLY 303 -0.2719
ALA 304 -0.2719
THR 305 -0.2719
MET 306 -0.2719
LYS 307 0.7253
THR 308 -0.2719
PHE 309 -0.2719
CYS 310 -1.2719
GLY 311 -0.2719
THR 312 -0.2719
GLU 314 -1.2936
TYR 315 -0.2719
LEU 316 -0.2719
ALA 317 -0.2719
GLU 319 -1.2936
VAL 320 -0.2719
LEU 321 -0.2719
GLU 322 -1.2936
ASP 323 -1.2936
ASN 324 -0.2719
ASP 325 -1.2936
TYR 326 -0.2719
GLY 327 -0.2719
ARG 328 0.7253
ALA 329 -0.2719
VAL 330 -0.2719
ASP 331 -1.2936
TRP 332 -0.2719
TRP 333 -0.2719
GLY 334 -0.2719
LEU 335 -0.2719
GLY 336 -0.2719
VAL 337 -0.2719
VAL 338 -0.2719
MET 339 -0.2719
TYR 340 -0.2719
GLU 341 -1.2936
MET 342 -0.2719
MET 343 -0.2719
CYS 344 -1.2719
GLY 345 -0.2719
ARG 346 0.7253
LEU 347 -0.2719
PHE 349 -0.2719
TYR 350 -0.2719
ASN 351 -0.2719
GLN 352 -0.2719
ASP 353 -1.2936
HIS 354 -0.2719
GLU 355 -1.2936
LYS 356 0.7253
LEU 357 -0.2719
PHE 358 -0.2719
GLU 359 -1.2936
LEU 360 -0.2719
ILE 361 -0.2719
LEU 362 -0.2719
MET 363 -0.2719
GLU 364 -1.2936
GLU 365 -1.2936
ILE 366 -0.2719
ARG 367 0.7253
PHE 368 -0.2719
ARG 370 0.7253
THR 371 -0.2719
LEU 372 -0.2719
GLY 373 -0.2719
GLU 375 -1.2936
ALA 376 -0.2719
LYS 377 0.7253
SER 378 -0.6994
LEU 379 -0.2719
LEU 380 -0.2719
SER 381 -0.6994
GLY 382 -0.2719
LEU 383 -0.2719
LEU 384 -0.2719
LYS 385 0.7253
LYS 386 0.7253
ASP 387 -1.2936
LYS 389 0.7253
GLN 390 -0.2719
ARG 391 0.7253
LEU 392 -0.2719
GLY 393 -0.2719
GLY 394 -0.2719
GLY 395 -0.2719
SER 396 -0.6994
GLU 397 -1.2936
ASP 398 -1.2936
ALA 399 -0.2719
LYS 400 0.7253
GLU 401 -1.2936
ILE 402 -0.2719
MET 403 -0.2719
GLN 404 -0.2719
HIS 405 -0.2719
ARG 406 0.7253
PHE 407 -0.2719
PHE 408 -0.2719
ALA 409 -0.2719
GLY 410 -0.2719
ILE 411 -0.2719
VAL 412 -0.2719
TRP 413 -0.2719
GLN 414 -0.2719
HIS 415 -0.2719
VAL 416 -0.2719
TYR 417 -0.2719
GLU 418 -1.2936
LYS 419 0.7253
LYS 420 0.7253
LEU 421 -0.2719
SER 422 -0.6994
PHE 425 -0.2719
LYS 426 0.7253
GLN 428 -0.2719
VAL 429 -0.2719
THR 430 -0.2719
SER 431 -0.6994
GLU 432 -1.2936
THR 433 -0.2719
ASP 434 -1.2936
THR 435 -0.2719
ARG 436 0.7253
TYR 437 -0.2719
PHE 438 -0.2719
ASP 439 -1.2936
GLU 440 -1.2936
GLU 441 -1.2936
PHE 442 -0.2719
THR 443 -0.2719
ALA 444 -0.2719
GLN 445 -0.2719
MET 446 -0.2719
ILE 447 -0.2719
THR 448 -0.2719
ILE 449 -0.2719
THR 450 -0.2719
ASP 453 -1.2936
GLN 454 -0.2719
ASP 455 -1.2936
ASP 456 -1.2936
SER 457 -0.6994
MET 458 -0.2719
GLU 459 -1.2936
CYS 460 -1.2719
VAL 461 -0.2719
ASP 462 -1.2936
SER 463 -0.6994
GLU 464 -1.2936
ARG 465 0.7253
ARG 466 0.7253
HIS 468 -0.2719
PHE 469 -0.2719
GLN 471 -0.2719
PHE 472 -0.2719
SER 473 -0.6994
TYR 474 -0.2719
SER 475 -0.6994
ALA 476 -0.2719
SER 477 -0.6994
GLY 478 -0.2719
THR 479 -0.2719
ALA 480 0.296
Correct charges are unknown for 23 non-standard atom names in otherwise standard residues
Charges of 0.0 were assigned to the unknown atoms
1 model(s) had non-integral total charge
Details in reply log
No incomplete side chains
No SEQRES records for frame_747500.pdb (#0) principal chain; guessing terminii instead
Chain-initial residues that are actual N terminii: MET 1
Chain-initial residues that are not actual N terminii:
Chain-final residues that are actual C terminii: ALA 480
Chain-final residues that are not actual C terminii:
399 hydrogen bonds
Hydrogens added
Charge model: AMBER ff14SB
Non-standard atom names:
LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
ALA OT1 (ALA 480 OT1)
TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others)
MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
ALA OT2 (ALA 480 OT2)
Total charge for #0: -152.379
The following residues had non-integral charges:
SER 2 -0.6994
ASP 3 -1.2936
VAL 4 -0.2719
ALA 5 -0.2719
ILE 6 -0.2719
VAL 7 -0.2719
LYS 8 0.7253
GLU 9 -1.2936
GLY 10 -0.2719
TRP 11 -0.2719
LEU 12 -0.2719
HIS 13 -0.2719
LYS 14 0.7253
ARG 15 0.7253
GLY 16 -0.2719
GLU 17 -1.2936
TYR 18 -0.2719
ILE 19 -0.2719
LYS 20 0.7253
THR 21 -0.2719
TRP 22 -0.2719
ARG 23 0.7253
ARG 25 0.7253
TYR 26 -0.2719
PHE 27 -0.2719
LEU 28 -0.2719
LEU 29 -0.2719
LYS 30 0.7253
ASN 31 -0.2719
ASP 32 -1.2936
GLY 33 -0.2719
THR 34 -0.2719
PHE 35 -0.2719
ILE 36 -0.2719
GLY 37 -0.2719
TYR 38 -0.2719
LYS 39 0.7253
GLU 40 -1.2936
ARG 41 0.7253
GLN 43 -0.2719
ASP 44 -1.2936
VAL 45 -0.2719
ASP 46 -1.2936
GLN 47 -0.2719
ARG 48 0.7253
GLU 49 -1.2936
ALA 50 -0.2719
LEU 52 -0.2719
ASN 53 -0.2719
ASN 54 -0.2719
PHE 55 -0.2719
SER 56 -0.6994
VAL 57 -0.2719
ALA 58 -0.2719
GLN 59 -0.2719
CYS 60 -1.2719
GLN 61 -0.2719
LEU 62 -0.2719
MET 63 -0.2719
LYS 64 0.7253
THR 65 -0.2719
GLU 66 -1.2936
ARG 67 0.7253
ARG 69 0.7253
ASN 71 -0.2719
THR 72 -0.2719
PHE 73 -0.2719
ILE 74 -0.2719
ILE 75 -0.2719
ARG 76 0.7253
CYS 77 -1.2719
LEU 78 -0.2719
GLN 79 -0.2719
TRP 80 -0.2719
THR 81 -0.2719
THR 82 -0.2719
VAL 83 -0.2719
ILE 84 -0.2719
GLU 85 -1.2936
ARG 86 0.7253
THR 87 -0.2719
PHE 88 -0.2719
HIS 89 -0.2719
VAL 90 -0.2719
GLU 91 -1.2936
THR 92 -0.2719
GLU 94 -1.2936
GLU 95 -1.2936
ARG 96 0.7253
GLU 97 -1.2936
GLU 98 -1.2936
TRP 99 -0.2719
THR 100 -0.2719
THR 101 -0.2719
ALA 102 -0.2719
ILE 103 -0.2719
GLN 104 -0.2719
THR 105 -0.2719
VAL 106 -0.2719
ALA 107 -0.2719
ASP 108 -1.2936
GLY 109 -0.2719
LEU 110 -0.2719
LYS 111 0.7253
LYS 112 0.7253
GLN 113 -0.2719
GLU 114 -1.2936
GLU 115 -1.2936
GLU 116 -1.2936
GLU 117 -1.2936
MET 118 -0.2719
ASP 119 -1.2936
PHE 120 -0.2719
ARG 121 0.7253
SER 122 -0.6994
GLY 123 -0.2719
SER 124 -0.6994
SER 126 -0.6994
ASP 127 -1.2936
ASN 128 -0.2719
SER 129 -0.6994
GLY 130 -0.2719
ALA 131 -0.2719
GLU 132 -1.2936
GLU 133 -1.2936
MET 134 -0.2719
GLU 135 -1.2936
VAL 136 -0.2719
SER 137 -0.6994
LEU 138 -0.2719
ALA 139 -0.2719
LYS 140 0.7253
LYS 142 0.7253
HIS 143 -0.2719
ARG 144 0.7253
VAL 145 -0.2719
THR 146 -0.2719
MET 147 -0.2719
ASN 148 -0.2719
GLU 149 -1.2936
PHE 150 -0.2719
GLU 151 -1.2936
TYR 152 -0.2719
LEU 153 -0.2719
LYS 154 0.7253
LEU 155 -0.2719
LEU 156 -0.2719
GLY 157 -0.2719
LYS 158 0.7253
GLY 159 -0.2719
THR 160 -0.2719
PHE 161 -0.2719
GLY 162 -0.2719
LYS 163 0.7253
VAL 164 -0.2719
ILE 165 -0.2719
LEU 166 -0.2719
VAL 167 -0.2719
LYS 168 0.7253
GLU 169 -1.2936
LYS 170 0.7253
ALA 171 -0.2719
THR 172 -0.2719
GLY 173 -0.2719
ARG 174 0.7253
TYR 175 -0.2719
TYR 176 -0.2719
ALA 177 -0.2719
MET 178 -0.2719
LYS 179 0.7253
ILE 180 -0.2719
LEU 181 -0.2719
LYS 182 0.7253
LYS 183 0.7253
GLU 184 -1.2936
VAL 185 -0.2719
ILE 186 -0.2719
VAL 187 -0.2719
ALA 188 -0.2719
LYS 189 0.7253
ASP 190 -1.2936
GLU 191 -1.2936
VAL 192 -0.2719
ALA 193 -0.2719
HIS 194 -0.2719
THR 195 -0.2719
LEU 196 -0.2719
THR 197 -0.2719
GLU 198 -1.2936
ASN 199 -0.2719
ARG 200 0.7253
VAL 201 -0.2719
LEU 202 -0.2719
GLN 203 -0.2719
ASN 204 -0.2719
SER 205 -0.6994
ARG 206 0.7253
HIS 207 -0.2719
PHE 209 -0.2719
LEU 210 -0.2719
THR 211 -0.2719
ALA 212 -0.2719
LEU 213 -0.2719
LYS 214 0.7253
TYR 215 -0.2719
SER 216 -0.6994
PHE 217 -0.2719
GLN 218 -0.2719
THR 219 -0.2719
HIS 220 -0.2719
ASP 221 -1.2936
ARG 222 0.7253
LEU 223 -0.2719
CYS 224 -1.2719
PHE 225 -0.2719
VAL 226 -0.2719
MET 227 -0.2719
GLU 228 -1.2936
TYR 229 -0.2719
ALA 230 -0.2719
ASN 231 -0.2719
GLY 232 -0.2719
GLY 233 -0.2719
GLU 234 -1.2936
LEU 235 -0.2719
PHE 236 -0.2719
PHE 237 -0.2719
HIS 238 -0.2719
LEU 239 -0.2719
SER 240 -0.6994
ARG 241 0.7253
GLU 242 -1.2936
ARG 243 0.7253
VAL 244 -0.2719
PHE 245 -0.2719
SER 246 -0.6994
GLU 247 -1.2936
ASP 248 -1.2936
ARG 249 0.7253
ALA 250 -0.2719
ARG 251 0.7253
PHE 252 -0.2719
TYR 253 -0.2719
GLY 254 -0.2719
ALA 255 -0.2719
GLU 256 -1.2936
ILE 257 -0.2719
VAL 258 -0.2719
SER 259 -0.6994
ALA 260 -0.2719
LEU 261 -0.2719
ASP 262 -1.2936
TYR 263 -0.2719
LEU 264 -0.2719
HIS 265 -0.2719
SER 266 -0.6994
GLU 267 -1.2936
LYS 268 0.7253
ASN 269 -0.2719
VAL 270 -0.2719
VAL 271 -0.2719
TYR 272 -0.2719
ARG 273 0.7253
ASP 274 -1.2936
LEU 275 -0.2719
LYS 276 0.7253
LEU 277 -0.2719
GLU 278 -1.2936
ASN 279 -0.2719
LEU 280 -0.2719
MET 281 -0.2719
LEU 282 -0.2719
ASP 283 -1.2936
LYS 284 0.7253
ASP 285 -1.2936
GLY 286 -0.2719
HIS 287 -0.2719
ILE 288 -0.2719
LYS 289 0.7253
ILE 290 -0.2719
THR 291 -0.2719
ASP 292 -1.2936
PHE 293 -0.2719
GLY 294 -0.2719
LEU 295 -0.2719
CYS 296 -1.2719
LYS 297 0.7253
GLU 298 -1.2936
GLY 299 -0.2719
ILE 300 -0.2719
LYS 301 0.7253
ASP 302 -1.2936
GLY 303 -0.2719
ALA 304 -0.2719
THR 305 -0.2719
MET 306 -0.2719
LYS 307 0.7253
THR 308 -0.2719
PHE 309 -0.2719
CYS 310 -1.2719
GLY 311 -0.2719
THR 312 -0.2719
GLU 314 -1.2936
TYR 315 -0.2719
LEU 316 -0.2719
ALA 317 -0.2719
GLU 319 -1.2936
VAL 320 -0.2719
LEU 321 -0.2719
GLU 322 -1.2936
ASP 323 -1.2936
ASN 324 -0.2719
ASP 325 -1.2936
TYR 326 -0.2719
GLY 327 -0.2719
ARG 328 0.7253
ALA 329 -0.2719
VAL 330 -0.2719
ASP 331 -1.2936
TRP 332 -0.2719
TRP 333 -0.2719
GLY 334 -0.2719
LEU 335 -0.2719
GLY 336 -0.2719
VAL 337 -0.2719
VAL 338 -0.2719
MET 339 -0.2719
TYR 340 -0.2719
GLU 341 -1.2936
MET 342 -0.2719
MET 343 -0.2719
CYS 344 -1.2719
GLY 345 -0.2719
ARG 346 0.7253
LEU 347 -0.2719
PHE 349 -0.2719
TYR 350 -0.2719
ASN 351 -0.2719
GLN 352 -0.2719
ASP 353 -1.2936
HIS 354 -0.2719
GLU 355 -1.2936
LYS 356 0.7253
LEU 357 -0.2719
PHE 358 -0.2719
GLU 359 -1.2936
LEU 360 -0.2719
ILE 361 -0.2719
LEU 362 -0.2719
MET 363 -0.2719
GLU 364 -1.2936
GLU 365 -1.2936
ILE 366 -0.2719
ARG 367 0.7253
PHE 368 -0.2719
ARG 370 0.7253
THR 371 -0.2719
LEU 372 -0.2719
GLY 373 -0.2719
GLU 375 -1.2936
ALA 376 -0.2719
LYS 377 0.7253
SER 378 -0.6994
LEU 379 -0.2719
LEU 380 -0.2719
SER 381 -0.6994
GLY 382 -0.2719
LEU 383 -0.2719
LEU 384 -0.2719
LYS 385 0.7253
LYS 386 0.7253
ASP 387 -1.2936
LYS 389 0.7253
GLN 390 -0.2719
ARG 391 0.7253
LEU 392 -0.2719
GLY 393 -0.2719
GLY 394 -0.2719
GLY 395 -0.2719
SER 396 -0.6994
GLU 397 -1.2936
ASP 398 -1.2936
ALA 399 -0.2719
LYS 400 0.7253
GLU 401 -1.2936
ILE 402 -0.2719
MET 403 -0.2719
GLN 404 -0.2719
HIS 405 -0.2719
ARG 406 0.7253
PHE 407 -0.2719
PHE 408 -0.2719
ALA 409 -0.2719
GLY 410 -0.2719
ILE 411 -0.2719
VAL 412 -0.2719
TRP 413 -0.2719
GLN 414 -0.2719
HIS 415 -0.2719
VAL 416 -0.2719
TYR 417 -0.2719
GLU 418 -1.2936
LYS 419 0.7253
LYS 420 0.7253
LEU 421 -0.2719
SER 422 -0.6994
PHE 425 -0.2719
LYS 426 0.7253
GLN 428 -0.2719
VAL 429 -0.2719
THR 430 -0.2719
SER 431 -0.6994
GLU 432 -1.2936
THR 433 -0.2719
ASP 434 -1.2936
THR 435 -0.2719
ARG 436 0.7253
TYR 437 -0.2719
PHE 438 -0.2719
ASP 439 -1.2936
GLU 440 -1.2936
GLU 441 -1.2936
PHE 442 -0.2719
THR 443 -0.2719
ALA 444 -0.2719
GLN 445 -0.2719
MET 446 -0.2719
ILE 447 -0.2719
THR 448 -0.2719
ILE 449 -0.2719
THR 450 -0.2719
ASP 453 -1.2936
GLN 454 -0.2719
ASP 455 -1.2936
ASP 456 -1.2936
SER 457 -0.6994
MET 458 -0.2719
GLU 459 -1.2936
CYS 460 -1.2719
VAL 461 -0.2719
ASP 462 -1.2936
SER 463 -0.6994
GLU 464 -1.2936
ARG 465 0.7253
ARG 466 0.7253
HIS 468 -0.2719
PHE 469 -0.2719
GLN 471 -0.2719
PHE 472 -0.2719
SER 473 -0.6994
TYR 474 -0.2719
SER 475 -0.6994
ALA 476 -0.2719
SER 477 -0.6994
GLY 478 -0.2719
THR 479 -0.2719
ALA 480 0.296
Correct charges are unknown for 23 non-standard atom names in otherwise standard residues
Charges of 0.0 were assigned to the unknown atoms
1 model(s) had non-integral total charge
Details in reply log