January 2025 - Chimera-users - RBVI Mailing Lists

Charges of 0.0 were assigned to the unknown atoms
by fateme haghighi 30 Jan '25

30 Jan '25

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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How to subgroup the chains of oligomer pdb
by sktewarybt1993＠gmail.com 26 Jan '25

26 Jan '25

Friends I would like to learn how to subgroup the chains of a oligomer pdb. suppose i have a pdb with chain A to L, in which A,B,C,D,E,F belongs to gp20 and G,H,I,J,K,L belongs to gp20. My question is how to add the descriptions to these groups chains so that when the viewer look the pdb file when he selects the gp20 all the chains to this group are selected A-F. Please give your feedback if chimerax can do it, how to do it?

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Enquiry
by Konstantinos P. Zois 17 Jan '25

17 Jan '25

To whom it may concern, I would like to know if there's a way to automatically setup a default way for visualising orbitals/densities... that is, after opening a .cube file, to present the density by a specific colour, transparency etc. Thanks a lot! KPZ -- _______________________________________________ Konstantinos P. Zois, MSc PhD student Institute of Theoretical Chemistry, Währinger Str. 17, A-1090 Vienna Department of Chemistry, Universität Wien _______________________________________________

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RRDistMaps: plot not corresponding to tabulated distance data?
by Dr. Michael Weber 02 Jan '25

02 Jan '25

Hi, I played around a bit with the nice RRDistMaps tool in Chimera v1.17.3 and I am wondering why the output .png plot's size of a single protein structure analysis doesn't correspond at all to the protein length? For a 659 amino acid long protein I was expecting to find a plot in which the distance matrix data area is sized 659 by 659 pixels (or multiples of this) to allow for placing the corresponding grey-scale value for each calculated distance as indicated in the plot's legend. Instead, it appears that the output image's dimensions are actually dynamically adjusted depending on the RRDistMaps's tool window size at the time of generating the plot. As a result, the core data region in the plot can barely accomodate the full data set with regular screen resolutions - at my end at least, it is always smaller (except maybe for very small proteins; I did not check this in more detail, yet). Playing with the sliders and trying to re-export those manually re-formatted images also doesn't seem to solve the problem. Did I miss something here? I just found out about this accidentally while writing a small Python program analyzing the output plots pixel-wise. ;-) I also noticed that the data area appears bordered by a triple line set (single pixel wide, each: grey-black-grey). Please note that I don't question the numeric distance data as exported in .csv/.tsv format - it's all just about the exported .png file. One additional question: Is it possible to run this tool in batch mode from the command line with parameters specifying (forcing) the (correct) output plot size (data region), the input .pdb structure file and all the options available in the GUI plus export the distance data table in .csv format (and maybe even the alignment data)? And finally, it appears that I encontered a possible bug when trying to process more than two sequences using RRDistMaps: The Muscle-based online alignment seems to fail (tried it for two days now) - here is the log: Traceback from web service request (connection setup): Traceback (most recent call last): File "C:\Program Files\Chimera 1.17.3\share\WebServices\opal_client.py", line 11, in __init__ self._setup(serviceName, opalURL, sessionData) File "C:\Program Files\Chimera 1.17.3\share\WebServices\opal_client.py", line 50, in _setup self.sudsClient = Client(self.serviceURL + "?wsdl", **kw) File "C:\Program Files\Chimera 1.17.3\bin\lib\site-packages\suds_jurko-0.6-py2.7.egg\suds\client.py", line 115, in __init__ self.wsdl = reader.open(url) File "C:\Program Files\Chimera 1.17.3\bin\lib\site-packages\suds_jurko-0.6-py2.7.egg\suds\reader.py", line 150, in open d = self.fn(url, self.options) File "C:\Program Files\Chimera 1.17.3\bin\lib\site-packages\suds_jurko-0.6-py2.7.egg\suds\wsdl.py", line 136, in __init__ d = reader.open(url) File "C:\Program Files\Chimera 1.17.3\bin\lib\site-packages\suds_jurko-0.6-py2.7.egg\suds\reader.py", line 74, in open d = self.download(url) File "C:\Program Files\Chimera 1.17.3\bin\lib\site-packages\suds_jurko-0.6-py2.7.egg\suds\reader.py", line 92, in download fp = self.options.transport.open(Request(url)) File "C:\Program Files\Chimera 1.17.3\bin\lib\site-packages\suds_jurko-0.6-py2.7.egg\suds\transport\https.py", line 62, in open return HttpTransport.open(self, request) File "C:\Program Files\Chimera 1.17.3\bin\lib\site-packages\suds_jurko-0.6-py2.7.egg\suds\transport\http.py", line 69, in open raise TransportError(str(e), e.code, e.fp) TransportError: HTTP Error 404: Not Found Typically, if you get a TypeError, it's a problem on the remote server and it should be fixed shortly. If you get a different error or get TypeError consistently for more than a day, please report the problem using the Report a Bug... entry in the Help menu. Please include the traceback printed above as part of the problem description. Traceback from web application request: Traceback (most recent call last): File "C:\Program Files\Chimera 1.17.3\share\WebServices\appWebService.py", line 51, in _initApp self.backend = Backend(service, url) File "C:\Program Files\Chimera 1.17.3\share\WebServices\opal_client.py", line 21, in __init__ raise NonChimeraError("Web service appears " NonChimeraError: Web service appears to be down. See Reply Log for more details. Service 'opal:MuscleService' is unavailable. See Reply Log for more details. Best regards, Michael. -- Dr. Michael H.W. Weber Rechenkraft.net e.V.

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