Thank you very much, I am re extracting the frames by ignoring hydrogens. I hope it works Sent from Outlook for Android<https://aka.ms/AAb9ysg> ________________________________ From: Elaine Meng <meng@cgl.ucsf.edu> Sent: Wednesday, January 29, 2025 11:35:27 PM To: fateme haghighi <fateme.haghighi@outlook.fr> Cc: chimera-users@cgl.ucsf.edu <chimera-users@cgl.ucsf.edu> Subject: Re: [Chimera-users] Charges of 0.0 were assigned to the unknown atoms Hi, As the Reply Log says, your structure has a lot of wrong (nonstandard) atom names and so these atoms are not recognized. It looks like they are mostly hydrogens. I can only suggest that you remove all the hydrogens, e.g. command delete H ...and then use Dock Prep (including the "Add hydrogens" option to add them back, which would hopefully then give the correct names). I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco

On Jan 29, 2025, at 2:25 PM, fateme haghighi via Chimera-users <chimera-users@cgl.ucsf.edu> wrote:

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

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Hi again, I did what you told me and I got this error: The following problems occurred while reading PDB file for frame1001000.pdb warning: Ignored bad PDB record found on line 2 Model 0 (frame1001000.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: -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: 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: 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: -62.9 169.7) to ILE 447 Applying ILE rotamer (chi angles: -58.8 172.2) to ILE 180 Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 6 Applying ILE rotamer (chi angles: -62.1 169.6) to ILE 411 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 No SEQRES records for frame1001000.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: 419 hydrogen bonds Hydrogens added Charge model: AMBER ff99SB Non-standard atom names:       ALA OC2 (ALA 480 OC2)       ALA OC1 (ALA 480 OC1) Total charge for #0: -9.432 The following residues had non-integral charges:       ALA 480 0.5679 ________________________________ From: Elaine Meng <meng@cgl.ucsf.edu> Sent: Wednesday, January 29, 2025 11:35 PM To: fateme haghighi <fateme.haghighi@outlook.fr> Cc: chimera-users@cgl.ucsf.edu <chimera-users@cgl.ucsf.edu> Subject: Re: [Chimera-users] Charges of 0.0 were assigned to the unknown atoms Hi, As the Reply Log says, your structure has a lot of wrong (nonstandard) atom names and so these atoms are not recognized. It looks like they are mostly hydrogens. I can only suggest that you remove all the hydrogens, e.g. command delete H ...and then use Dock Prep (including the "Add hydrogens" option to add them back, which would hopefully then give the correct names). I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco

On Jan 29, 2025, at 2:25 PM, fateme haghighi via Chimera-users <chimera-users@cgl.ucsf.edu> wrote:

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

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Hi The problem is resolved by changing the name of OC1 to O and OC2 to OXT. Although the names are produced by AMBER99SB forcefield. Thank you very much for your help ________________________________ From: Elaine Meng <meng@cgl.ucsf.edu> Sent: Thursday, January 30, 2025 6:10 PM To: fateme haghighi <fateme.haghighi@outlook.fr> Cc: Eric Pettersen via Chimera-users <chimera-users@cgl.ucsf.edu> Subject: Re: [Chimera-users] Charges of 0.0 were assigned to the unknown atoms As you can see from the Reply Log messages, it is much better now, but you still have two weird atom names in one residue:

On Jan 30, 2025, at 12:53 AM, fateme haghighi via Chimera-users <chimera-users@cgl.ucsf.edu> wrote:

Non-standard atom names:       ALA OC2 (ALA 480 OC2)       ALA OC1 (ALA 480 OC1) Total charge for #0: -9.432 The following residues had non-integral charges:       ALA 480 0.5679

We have no idea what those atoms are, so we don't know what names they are supposed to have. Alanine does not have "OC1" and "OC2" atoms. You need to look at that residue and figure out what they are and whether you need them, and whether the residue is really an alanine or something else. If it is an alanine, you need to use PDB standard atom names for alanines. Alternatively, if that one residue with non-integral charge is not close to the ligand binding site for docking, this charge discrepancy may not be very important and you might choose to ignore it. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Resource for Biocomputing, Visualization, and Informatics Department of Pharmaceutical Chemistry University of California, San Francisco