Hi,
As the Reply Log says, your structure has a lot of wrong (nonstandard) atom names and so these atoms are not recognized. It looks like they are mostly hydrogens. I can only suggest that you remove all the hydrogens, e.g. command
delete H
...and then use Dock Prep (including the "Add hydrogens" option to add them back, which would hopefully then give the correct names).
I hope this helps,
Elaine
-----
Elaine C. Meng, Ph.D.
UCSF Chimera(X) team
Resource for Biocomputing, Visualization, and Informatics
Department of Pharmaceutical Chemistry
University of California, San Francisco
> On Jan 29, 2025, at 2:25 PM, fateme haghighi via Chimera-users <chimera-users@cgl.ucsf.edu> wrote:
>
> Hi,
>
> I tried to do docking with Chimera, but I aced an error. The process I used is:
>
> Tools - structure binding- dock prep -uncheck write mol2 file ok next step add Gasteiger charge ok
>
>
> I used several frames of a MD simulation of modelled 3CQU6 protein, in water for Docking and I faced the same error for all pdb files.
> Please let me know how to resolve the problem.
>
> Thank you in advanced
>
> Model 0 (frame_1001000_model1.pdb) appears to be a protein without secondary structure assignments.
> Automatically computing assignments using 'ksdssp' and parameter values:
> energy cutoff -0.5
> minimum helix length 3
> minimum strand length 3
> Use command 'help ksdssp' for more information.
> Residues with incomplete side chains:
> ILE 6
> ILE 19
> ILE 36
> ILE 74
> ILE 75
> ILE 84
> ILE 103
> ILE 165
> ILE 180
> ILE 186
> ILE 257
> ILE 288
> ILE 290
> ILE 300
> ILE 361
> ILE 366
> ILE 402
> ILE 411
> ILE 447
> ILE 449
> Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True'
> ILE 6: phi -77.4, psi 129.6 trans
> Chi angles for ILE 6: -55.1
> ILE 19: phi -78.2, psi 162.7 trans
> Chi angles for ILE 19: 76.7
> ILE 36: phi -122.2, psi 128.4 trans
> Chi angles for ILE 36: -55.1
> ILE 74: phi -136.5, psi 119.3 trans
> Chi angles for ILE 74: -40.3
> ILE 75: phi -110.2, psi 156.4 trans
> Chi angles for ILE 75: 61.0
> ILE 84: phi -109.4, psi 143.1 trans
> Chi angles for ILE 84: -158.3
> ILE 103: phi -57.4, psi -37.7 trans
> Chi angles for ILE 103: -68.6
> ILE 165: phi -131.8, psi 170.4 trans
> Chi angles for ILE 165: 60.6
> ILE 180: phi -125.3, psi 108.1 trans
> Chi angles for ILE 180: -55.2
> ILE 186: phi -93.0, psi 145.1 trans
> Chi angles for ILE 186: 56.5
> ILE 257: phi -67.9, psi -35.9 trans
> Chi angles for ILE 257: -60.0
> ILE 288: phi -112.5, psi 145.4 trans
> Chi angles for ILE 288: 62.8
> ILE 290: phi -94.7, psi 123.7 trans
> Chi angles for ILE 290: -48.4
> ILE 300: phi -73.4, psi 134.5 trans
> Chi angles for ILE 300: -66.4
> ILE 361: phi -79.0, psi -30.9 trans
> Chi angles for ILE 361: -176.4
> ILE 366: phi -127.0, psi 128.1 trans
> Chi angles for ILE 366: -63.8
> ILE 402: phi -61.0, psi -39.2 trans
> Chi angles for ILE 402: -52.7
> ILE 411: phi -89.8, psi 134.0 trans
> Chi angles for ILE 411: -65.6
> ILE 447: phi -79.9, psi 129.4 trans
> Chi angles for ILE 447: -42.2
> ILE 449: phi -73.8, psi 174.9 trans
> Chi angles for ILE 449: 72.4
> Applying ILE rotamer (chi angles: 63.1 170.6) to ILE 19
> Applying ILE rotamer (chi angles: -174.1 70.6) to ILE 84
> Applying ILE rotamer (chi angles: -60.3 -60.9) to ILE 300
> Applying ILE rotamer (chi angles: -56.7 92.3) to ILE 74
> Applying ILE rotamer (chi angles: -57.1 -63.4) to ILE 36
> Applying ILE rotamer (chi angles: 62.2 171.6) to ILE 165
> Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 402
> Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 257
> Applying ILE rotamer (chi angles: 62.3 170.5) to ILE 449
> Applying ILE rotamer (chi angles: -162.1 168.1) to ILE 361
> Applying ILE rotamer (chi angles: 61.8 170.9) to ILE 186
> Applying ILE rotamer (chi angles: 60.6 171.1) to ILE 288
> Applying ILE rotamer (chi angles: 61.7 170.9) to ILE 75
> Applying ILE rotamer (chi angles: -61.1 170.2) to ILE 290
> Applying ILE rotamer (chi angles: -58.4 -66.3) to ILE 366
> Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 6
> Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 103
> Applying ILE rotamer (chi angles: -58.8 172.2) to ILE 180
> Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 447
> Applying ILE rotamer (chi angles: -62.1 169.6) to ILE 411
> No SEQRES records for frame_1001000_model1.pdb (#0) principal chain; guessing terminii instead
> Chain-initial residues that are actual N terminii: MET 1
> Chain-initial residues that are not actual N terminii:
> Chain-final residues that are actual C terminii: ALA 480
> Chain-final residues that are not actual C terminii:
> 389 hydrogen bonds
> Hydrogens added
> Charge model: AMBER ff14SB
> Non-standard atom names:
> LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
> MET HN2 (MET 1 HN2)
> ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
> GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
> SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
> SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
> ARG HC (ARG 15 HC, ARG 23 HC, ARG 25 HC + 27 others)
> MET HN3 (MET 1 HN3)
> ARG 3HC (ARG 15 3HC, ARG 23 3HC, ARG 25 3HC + 27 others)
> ARG 6HC (ARG 15 6HC, ARG 23 6HC, ARG 25 6HC + 27 others)
> CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others)
> ARG 4HC (ARG 15 4HC, ARG 23 4HC, ARG 25 4HC + 27 others)
> TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
> ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
> ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
> VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
> TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
> PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
> LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
> ARG 2HC (ARG 15 2HC, ARG 23 2HC, ARG 25 2HC + 27 others)
> ARG 1HC (ARG 15 1HC, ARG 23 1HC, ARG 25 1HC + 27 others)
> ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
> HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
> MET HN1 (MET 1 HN1)
> ARG 5HC (ARG 15 5HC, ARG 23 5HC, ARG 25 5HC + 27 others)
> ARG HH (ARG 15 HH, ARG 15 HH, ARG 15 HH + 117 others)
> CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
> ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
> GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
> ALA OT1 (ALA 480 OT1)
> MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
> GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
> THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
> ALA OT2 (ALA 480 OT2)
> Total charge for #0: -206.220
> The following residues had non-integral charges:
> MET 1 0.4048
> SER 2 -0.6994
> ASP 3 -1.2936
> VAL 4 -0.2719
> ALA 5 -0.2719
> ILE 6 -0.2719
> VAL 7 -0.2719
> LYS 8 0.7253
> GLU 9 -1.2936
> GLY 10 -0.2719
> TRP 11 -0.2719
> LEU 12 -0.2719
> HIS 13 0.7253
> LYS 14 0.7253
> ARG 15 -1.4817
> GLY 16 -0.2719
> GLU 17 -1.2936
> TYR 18 -0.2719
> ILE 19 -0.2719
> LYS 20 0.7253
> THR 21 -0.2719
> TRP 22 -0.2719
> ARG 23 -1.4817
> ARG 25 -1.4817
> TYR 26 -0.2719
> PHE 27 -0.2719
> LEU 28 -0.2719
> LEU 29 -0.2719
> LYS 30 0.7253
> ASN 31 -0.2719
> ASP 32 -1.2936
> GLY 33 -0.2719
> THR 34 -0.2719
> PHE 35 -0.2719
> ILE 36 -0.2719
> GLY 37 -0.2719
> TYR 38 -0.2719
> LYS 39 0.7253
> GLU 40 -1.2936
> ARG 41 -1.4817
> GLN 43 -0.2719
> ASP 44 -1.2936
> VAL 45 -0.2719
> ASP 46 -1.2936
> GLN 47 -0.2719
> ARG 48 -1.4817
> GLU 49 -1.2936
> ALA 50 -0.2719
> LEU 52 -0.2719
> ASN 53 -0.2719
> ASN 54 -0.2719
> PHE 55 -0.2719
> SER 56 -0.6994
> VAL 57 -0.2719
> ALA 58 -0.2719
> GLN 59 -0.2719
> CYS 60 -1.2719
> GLN 61 -0.2719
> LEU 62 -0.2719
> MET 63 -0.2719
> LYS 64 0.7253
> THR 65 -0.2719
> GLU 66 -1.2936
> ARG 67 -1.4817
> ARG 69 -1.4817
> ASN 71 -0.2719
> THR 72 -0.2719
> PHE 73 -0.2719
> ILE 74 -0.2719
> ILE 75 -0.2719
> ARG 76 -1.4817
> CYS 77 -1.2719
> LEU 78 -0.2719
> GLN 79 -0.2719
> TRP 80 -0.2719
> THR 81 -0.2719
> THR 82 -0.2719
> VAL 83 -0.2719
> ILE 84 -0.2719
> GLU 85 -1.2936
> ARG 86 -1.4817
> THR 87 -0.2719
> PHE 88 -0.2719
> HIS 89 0.7253
> VAL 90 -0.2719
> GLU 91 -1.2936
> THR 92 -0.2719
> GLU 94 -1.2936
> GLU 95 -1.2936
> ARG 96 -1.4817
> GLU 97 -1.2936
> GLU 98 -1.2936
> TRP 99 -0.2719
> THR 100 -0.2719
> THR 101 -0.2719
> ALA 102 -0.2719
> ILE 103 -0.2719
> GLN 104 -0.2719
> THR 105 -0.2719
> VAL 106 -0.2719
> ALA 107 -0.2719
> ASP 108 -1.2936
> GLY 109 -0.2719
> LEU 110 -0.2719
> LYS 111 0.7253
> LYS 112 0.7253
> GLN 113 -0.2719
> GLU 114 -1.2936
> GLU 115 -1.2936
> GLU 116 -1.2936
> GLU 117 -1.2936
> MET 118 -0.2719
> ASP 119 -1.2936
> PHE 120 -0.2719
> ARG 121 -1.4817
> SER 122 -0.6994
> GLY 123 -0.2719
> SER 124 -0.6994
> SER 126 -0.6994
> ASP 127 -1.2936
> ASN 128 -0.2719
> SER 129 -0.6994
> GLY 130 -0.2719
> ALA 131 -0.2719
> GLU 132 -1.2936
> GLU 133 -1.2936
> MET 134 -0.2719
> GLU 135 -1.2936
> VAL 136 -0.2719
> SER 137 -0.6994
> LEU 138 -0.2719
> ALA 139 -0.2719
> LYS 140 0.7253
> LYS 142 0.7253
> HIS 143 0.7253
> ARG 144 -1.4817
> VAL 145 -0.2719
> THR 146 -0.2719
> MET 147 -0.2719
> ASN 148 -0.2719
> GLU 149 -1.2936
> PHE 150 -0.2719
> GLU 151 -1.2936
> TYR 152 -0.2719
> LEU 153 -0.2719
> LYS 154 0.7253
> LEU 155 -0.2719
> LEU 156 -0.2719
> GLY 157 -0.2719
> LYS 158 0.7253
> GLY 159 -0.2719
> THR 160 -0.2719
> PHE 161 -0.2719
> GLY 162 -0.2719
> LYS 163 0.7253
> VAL 164 -0.2719
> ILE 165 -0.2719
> LEU 166 -0.2719
> VAL 167 -0.2719
> LYS 168 0.7253
> GLU 169 -1.2936
> LYS 170 0.7253
> ALA 171 -0.2719
> THR 172 -0.2719
> GLY 173 -0.2719
> ARG 174 -1.4817
> TYR 175 -0.2719
> TYR 176 -0.2719
> ALA 177 -0.2719
> MET 178 -0.2719
> LYS 179 0.7253
> ILE 180 -0.2719
> LEU 181 -0.2719
> LYS 182 0.7253
> LYS 183 0.7253
> GLU 184 -1.2936
> VAL 185 -0.2719
> ILE 186 -0.2719
> VAL 187 -0.2719
> ALA 188 -0.2719
> LYS 189 0.7253
> ASP 190 -1.2936
> GLU 191 -1.2936
> VAL 192 -0.2719
> ALA 193 -0.2719
> HIS 194 0.7253
> THR 195 -0.2719
> LEU 196 -0.2719
> THR 197 -0.2719
> GLU 198 -1.2936
> ASN 199 -0.2719
> ARG 200 -1.4817
> VAL 201 -0.2719
> LEU 202 -0.2719
> GLN 203 -0.2719
> ASN 204 -0.2719
> SER 205 -0.6994
> ARG 206 -1.4817
> HIS 207 0.7253
> PHE 209 -0.2719
> LEU 210 -0.2719
> THR 211 -0.2719
> ALA 212 -0.2719
> LEU 213 -0.2719
> LYS 214 0.7253
> TYR 215 -0.2719
> SER 216 -0.6994
> PHE 217 -0.2719
> GLN 218 -0.2719
> THR 219 -0.2719
> HIS 220 0.7253
> ASP 221 -1.2936
> ARG 222 -1.4817
> LEU 223 -0.2719
> CYS 224 -1.2719
> PHE 225 -0.2719
> VAL 226 -0.2719
> MET 227 -0.2719
> GLU 228 -1.2936
> TYR 229 -0.2719
> ALA 230 -0.2719
> ASN 231 -0.2719
> GLY 232 -0.2719
> GLY 233 -0.2719
> GLU 234 -1.2936
> LEU 235 -0.2719
> PHE 236 -0.2719
> PHE 237 -0.2719
> HIS 238 0.7253
> LEU 239 -0.2719
> SER 240 -0.6994
> ARG 241 -1.4817
> GLU 242 -1.2936
> ARG 243 -1.4817
> VAL 244 -0.2719
> PHE 245 -0.2719
> SER 246 -0.6994
> GLU 247 -1.2936
> ASP 248 -1.2936
> ARG 249 -1.4817
> ALA 250 -0.2719
> ARG 251 -1.4817
> PHE 252 -0.2719
> TYR 253 -0.2719
> GLY 254 -0.2719
> ALA 255 -0.2719
> GLU 256 -1.2936
> ILE 257 -0.2719
> VAL 258 -0.2719
> SER 259 -0.6994
> ALA 260 -0.2719
> LEU 261 -0.2719
> ASP 262 -1.2936
> TYR 263 -0.2719
> LEU 264 -0.2719
> HIS 265 0.7253
> SER 266 -0.6994
> GLU 267 -1.2936
> LYS 268 0.7253
> ASN 269 -0.2719
> VAL 270 -0.2719
> VAL 271 -0.2719
> TYR 272 -0.2719
> ARG 273 -1.4817
> ASP 274 -1.2936
> LEU 275 -0.2719
> LYS 276 0.7253
> LEU 277 -0.2719
> GLU 278 -1.2936
> ASN 279 -0.2719
> LEU 280 -0.2719
> MET 281 -0.2719
> LEU 282 -0.2719
> ASP 283 -1.2936
> LYS 284 0.7253
> ASP 285 -1.2936
> GLY 286 -0.2719
> HIS 287 0.7253
> ILE 288 -0.2719
> LYS 289 0.7253
> ILE 290 -0.2719
> THR 291 -0.2719
> ASP 292 -1.2936
> PHE 293 -0.2719
> GLY 294 -0.2719
> LEU 295 -0.2719
> CYS 296 -1.2719
> LYS 297 0.7253
> GLU 298 -1.2936
> GLY 299 -0.2719
> ILE 300 -0.2719
> LYS 301 0.7253
> ASP 302 -1.2936
> GLY 303 -0.2719
> ALA 304 -0.2719
> THR 305 -0.2719
> MET 306 -0.2719
> LYS 307 0.7253
> THR 308 -0.2719
> PHE 309 -0.2719
> CYS 310 -1.2719
> GLY 311 -0.2719
> THR 312 -0.2719
> GLU 314 -1.2936
> TYR 315 -0.2719
> LEU 316 -0.2719
> ALA 317 -0.2719
> GLU 319 -1.2936
> VAL 320 -0.2719
> LEU 321 -0.2719
> GLU 322 -1.2936
> ASP 323 -1.2936
> ASN 324 -0.2719
> ASP 325 -1.2936
> TYR 326 -0.2719
> GLY 327 -0.2719
> ARG 328 -1.4817
> ALA 329 -0.2719
> VAL 330 -0.2719
> ASP 331 -1.2936
> TRP 332 -0.2719
> TRP 333 -0.2719
> GLY 334 -0.2719
> LEU 335 -0.2719
> GLY 336 -0.2719
> VAL 337 -0.2719
> VAL 338 -0.2719
> MET 339 -0.2719
> TYR 340 -0.2719
> GLU 341 -1.2936
> MET 342 -0.2719
> MET 343 -0.2719
> CYS 344 -1.2719
> GLY 345 -0.2719
> ARG 346 -1.4817
> LEU 347 -0.2719
> PHE 349 -0.2719
> TYR 350 -0.2719
> ASN 351 -0.2719
> GLN 352 -0.2719
> ASP 353 -1.2936
> HIS 354 0.7253
> GLU 355 -1.2936
> LYS 356 0.7253
> LEU 357 -0.2719
> PHE 358 -0.2719
> GLU 359 -1.2936
> LEU 360 -0.2719
> ILE 361 -0.2719
> LEU 362 -0.2719
> MET 363 -0.2719
> GLU 364 -1.2936
> GLU 365 -1.2936
> ILE 366 -0.2719
> ARG 367 -1.4817
> PHE 368 -0.2719
> ARG 370 -1.4817
> THR 371 -0.2719
> LEU 372 -0.2719
> GLY 373 -0.2719
> GLU 375 -1.2936
> ALA 376 -0.2719
> LYS 377 0.7253
> SER 378 -0.6994
> LEU 379 -0.2719
> LEU 380 -0.2719
> SER 381 -0.6994
> GLY 382 -0.2719
> LEU 383 -0.2719
> LEU 384 -0.2719
> LYS 385 0.7253
> LYS 386 0.7253
> ASP 387 -1.2936
> LYS 389 0.7253
> GLN 390 -0.2719
> ARG 391 -1.4817
> LEU 392 -0.2719
> GLY 393 -0.2719
> GLY 394 -0.2719
> GLY 395 -0.2719
> SER 396 -0.6994
> GLU 397 -1.2936
> ASP 398 -1.2936
> ALA 399 -0.2719
> LYS 400 0.7253
> GLU 401 -1.2936
> ILE 402 -0.2719
> MET 403 -0.2719
> GLN 404 -0.2719
> HIS 405 0.7253
> ARG 406 -1.4817
> PHE 407 -0.2719
> PHE 408 -0.2719
> ALA 409 -0.2719
> GLY 410 -0.2719
> ILE 411 -0.2719
> VAL 412 -0.2719
> TRP 413 -0.2719
> GLN 414 -0.2719
> HIS 415 0.7253
> VAL 416 -0.2719
> TYR 417 -0.2719
> GLU 418 -1.2936
> LYS 419 0.7253
> LYS 420 0.7253
> LEU 421 -0.2719
> SER 422 -0.6994
> PHE 425 -0.2719
> LYS 426 0.7253
> GLN 428 -0.2719
> VAL 429 -0.2719
> THR 430 -0.2719
> SER 431 -0.6994
> GLU 432 -1.2936
> THR 433 -0.2719
> ASP 434 -1.2936
> THR 435 -0.2719
> ARG 436 -1.4817
> TYR 437 -0.2719
> PHE 438 -0.2719
> ASP 439 -1.2936
> GLU 440 -1.2936
> GLU 441 -1.2936
> PHE 442 -0.2719
> THR 443 -0.2719
> ALA 444 -0.2719
> GLN 445 -0.2719
> MET 446 -0.2719
> ILE 447 -0.2719
> THR 448 -0.2719
> ILE 449 -0.2719
> THR 450 -0.2719
> ASP 453 -1.2936
> GLN 454 -0.2719
> ASP 455 -1.2936
> ASP 456 -1.2936
> SER 457 -0.6994
> MET 458 -0.2719
> GLU 459 -1.2936
> CYS 460 -1.2719
> VAL 461 -0.2719
> ASP 462 -1.2936
> SER 463 -0.6994
> GLU 464 -1.2936
> ARG 465 -1.4817
> ARG 466 -1.4817
> HIS 468 0.7253
> PHE 469 -0.2719
> GLN 471 -0.2719
> PHE 472 -0.2719
> SER 473 -0.6994
> TYR 474 -0.2719
> SER 475 -0.6994
> ALA 476 -0.2719
> SER 477 -0.6994
> GLY 478 -0.2719
> THR 479 -0.2719
> ALA 480 0.296
> Correct charges are unknown for 34 non-standard atom names in otherwise standard residues
>
> Charges of 0.0 were assigned to the unknown atoms
>
> 1 model(s) had non-integral total charge
> Details in reply log
>
> Model 0 (frame_1001000_model1.pdb) appears to be a protein without secondary structure assignments.
> Automatically computing assignments using 'ksdssp' and parameter values:
> energy cutoff -0.5
> minimum helix length 3
> minimum strand length 3
> Use command 'help ksdssp' for more information.
> Residues with incomplete side chains:
> ILE 6
> ILE 19
> ILE 36
> ILE 74
> ILE 75
> ILE 84
> ILE 103
> ILE 165
> ILE 180
> ILE 186
> ILE 257
> ILE 288
> ILE 290
> ILE 300
> ILE 361
> ILE 366
> ILE 402
> ILE 411
> ILE 447
> ILE 449
> Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True'
> ILE 6: phi -77.4, psi 129.6 trans
> Chi angles for ILE 6: -55.1
> ILE 19: phi -78.2, psi 162.7 trans
> Chi angles for ILE 19: 76.7
> ILE 36: phi -122.2, psi 128.4 trans
> Chi angles for ILE 36: -55.1
> ILE 74: phi -136.5, psi 119.3 trans
> Chi angles for ILE 74: -40.3
> ILE 75: phi -110.2, psi 156.4 trans
> Chi angles for ILE 75: 61.0
> ILE 84: phi -109.4, psi 143.1 trans
> Chi angles for ILE 84: -158.3
> ILE 103: phi -57.4, psi -37.7 trans
> Chi angles for ILE 103: -68.6
> ILE 165: phi -131.8, psi 170.4 trans
> Chi angles for ILE 165: 60.6
> ILE 180: phi -125.3, psi 108.1 trans
> Chi angles for ILE 180: -55.2
> ILE 186: phi -93.0, psi 145.1 trans
> Chi angles for ILE 186: 56.5
> ILE 257: phi -67.9, psi -35.9 trans
> Chi angles for ILE 257: -60.0
> ILE 288: phi -112.5, psi 145.4 trans
> Chi angles for ILE 288: 62.8
> ILE 290: phi -94.7, psi 123.7 trans
> Chi angles for ILE 290: -48.4
> ILE 300: phi -73.4, psi 134.5 trans
> Chi angles for ILE 300: -66.4
> ILE 361: phi -79.0, psi -30.9 trans
> Chi angles for ILE 361: -176.4
> ILE 366: phi -127.0, psi 128.1 trans
> Chi angles for ILE 366: -63.8
> ILE 402: phi -61.0, psi -39.2 trans
> Chi angles for ILE 402: -52.7
> ILE 411: phi -89.8, psi 134.0 trans
> Chi angles for ILE 411: -65.6
> ILE 447: phi -79.9, psi 129.4 trans
> Chi angles for ILE 447: -42.2
> ILE 449: phi -73.8, psi 174.9 trans
> Chi angles for ILE 449: 72.4
> Applying ILE rotamer (chi angles: -174.1 70.6) to ILE 84
> Applying ILE rotamer (chi angles: -60.3 -60.9) to ILE 300
> Applying ILE rotamer (chi angles: -57.1 -63.4) to ILE 36
> Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 402
> Applying ILE rotamer (chi angles: -56.7 92.3) to ILE 74
> Applying ILE rotamer (chi angles: 62.2 171.6) to ILE 165
> Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 257
> Applying ILE rotamer (chi angles: 63.1 170.6) to ILE 19
> Applying ILE rotamer (chi angles: -62.1 169.6) to ILE 411
> Applying ILE rotamer (chi angles: -162.1 168.1) to ILE 361
> Applying ILE rotamer (chi angles: 61.8 170.9) to ILE 186
> Applying ILE rotamer (chi angles: 60.6 171.1) to ILE 288
> Applying ILE rotamer (chi angles: 61.7 170.9) to ILE 75
> Applying ILE rotamer (chi angles: -61.1 170.2) to ILE 290
> Applying ILE rotamer (chi angles: -58.4 -66.3) to ILE 366
> Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 103
> Applying ILE rotamer (chi angles: -58.8 172.2) to ILE 180
> Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 447
> Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 6
> Applying ILE rotamer (chi angles: 62.3 170.5) to ILE 449
> No SEQRES records for frame_1001000_model1.pdb (#0) principal chain; guessing terminii instead
> Chain-initial residues that are actual N terminii: MET 1
> Chain-initial residues that are not actual N terminii:
> Chain-final residues that are actual C terminii: ALA 480
> Chain-final residues that are not actual C terminii:
> 389 hydrogen bonds
> Hydrogens added
> Charge model: AMBER ff99SB
> Non-standard atom names:
> LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
> MET HN2 (MET 1 HN2)
> ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
> GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
> SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
> SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
> ARG HC (ARG 15 HC, ARG 23 HC, ARG 25 HC + 27 others)
> MET HN3 (MET 1 HN3)
> ARG 3HC (ARG 15 3HC, ARG 23 3HC, ARG 25 3HC + 27 others)
> ARG 6HC (ARG 15 6HC, ARG 23 6HC, ARG 25 6HC + 27 others)
> ALA OT1 (ALA 480 OT1)
> ARG 4HC (ARG 15 4HC, ARG 23 4HC, ARG 25 4HC + 27 others)
> TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
> ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
> ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
> VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
> TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
> PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
> LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
> ARG 2HC (ARG 15 2HC, ARG 23 2HC, ARG 25 2HC + 27 others)
> ARG 1HC (ARG 15 1HC, ARG 23 1HC, ARG 25 1HC + 27 others)
> ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
> HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
> MET HN1 (MET 1 HN1)
> ARG 5HC (ARG 15 5HC, ARG 23 5HC, ARG 25 5HC + 27 others)
> ARG HH (ARG 15 HH, ARG 15 HH, ARG 15 HH + 117 others)
> CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
> ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
> GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
> MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
> GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
> THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
> ALA OT2 (ALA 480 OT2)
> Total charge for #0: -204.317
> The following residues had non-integral charges:
> MET 1 0.4048
> SER 2 -0.6994
> ASP 3 -1.2936
> VAL 4 -0.2719
> ALA 5 -0.2719
> ILE 6 -0.2719
> VAL 7 -0.2719
> LYS 8 0.7253
> GLU 9 -1.2936
> GLY 10 -0.2719
> TRP 11 -0.2719
> LEU 12 -0.2719
> HIS 13 0.7253
> LYS 14 0.7253
> ARG 15 -1.4817
> GLY 16 -0.2719
> GLU 17 -1.2936
> TYR 18 -0.2719
> ILE 19 -0.2719
> LYS 20 0.7253
> THR 21 -0.2719
> TRP 22 -0.2719
> ARG 23 -1.4817
> ARG 25 -1.4817
> TYR 26 -0.2719
> PHE 27 -0.2719
> LEU 28 -0.2719
> LEU 29 -0.2719
> LYS 30 0.7253
> ASN 31 -0.2719
> ASP 32 -1.2936
> GLY 33 -0.2719
> THR 34 -0.2719
> PHE 35 -0.2719
> ILE 36 -0.2719
> GLY 37 -0.2719
> TYR 38 -0.2719
> LYS 39 0.7253
> GLU 40 -1.2936
> ARG 41 -1.4817
> GLN 43 -0.2719
> ASP 44 -1.2936
> VAL 45 -0.2719
> ASP 46 -1.2936
> GLN 47 -0.2719
> ARG 48 -1.4817
> GLU 49 -1.2936
> ALA 50 -0.2719
> LEU 52 -0.2719
> ASN 53 -0.2719
> ASN 54 -0.2719
> PHE 55 -0.2719
> SER 56 -0.6994
> VAL 57 -0.2719
> ALA 58 -0.2719
> GLN 59 -0.2719
> GLN 61 -0.2719
> LEU 62 -0.2719
> MET 63 -0.2719
> LYS 64 0.7253
> THR 65 -0.2719
> GLU 66 -1.2936
> ARG 67 -1.4817
> ARG 69 -1.4817
> ASN 71 -0.2719
> THR 72 -0.2719
> PHE 73 -0.2719
> ILE 74 -0.2719
> ILE 75 -0.2719
> ARG 76 -1.4817
> LEU 78 -0.2719
> GLN 79 -0.2719
> TRP 80 -0.2719
> THR 81 -0.2719
> THR 82 -0.2719
> VAL 83 -0.2719
> ILE 84 -0.2719
> GLU 85 -1.2936
> ARG 86 -1.4817
> THR 87 -0.2719
> PHE 88 -0.2719
> HIS 89 0.7253
> VAL 90 -0.2719
> GLU 91 -1.2936
> THR 92 -0.2719
> GLU 94 -1.2936
> GLU 95 -1.2936
> ARG 96 -1.4817
> GLU 97 -1.2936
> GLU 98 -1.2936
> TRP 99 -0.2719
> THR 100 -0.2719
> THR 101 -0.2719
> ALA 102 -0.2719
> ILE 103 -0.2719
> GLN 104 -0.2719
> THR 105 -0.2719
> VAL 106 -0.2719
> ALA 107 -0.2719
> ASP 108 -1.2936
> GLY 109 -0.2719
> LEU 110 -0.2719
> LYS 111 0.7253
> LYS 112 0.7253
> GLN 113 -0.2719
> GLU 114 -1.2936
> GLU 115 -1.2936
> GLU 116 -1.2936
> GLU 117 -1.2936
> MET 118 -0.2719
> ASP 119 -1.2936
> PHE 120 -0.2719
> ARG 121 -1.4817
> SER 122 -0.6994
> GLY 123 -0.2719
> SER 124 -0.6994
> SER 126 -0.6994
> ASP 127 -1.2936
> ASN 128 -0.2719
> SER 129 -0.6994
> GLY 130 -0.2719
> ALA 131 -0.2719
> GLU 132 -1.2936
> GLU 133 -1.2936
> MET 134 -0.2719
> GLU 135 -1.2936
> VAL 136 -0.2719
> SER 137 -0.6994
> LEU 138 -0.2719
> ALA 139 -0.2719
> LYS 140 0.7253
> LYS 142 0.7253
> HIS 143 0.7253
> ARG 144 -1.4817
> VAL 145 -0.2719
> THR 146 -0.2719
> MET 147 -0.2719
> ASN 148 -0.2719
> GLU 149 -1.2936
> PHE 150 -0.2719
> GLU 151 -1.2936
> TYR 152 -0.2719
> LEU 153 -0.2719
> LYS 154 0.7253
> LEU 155 -0.2719
> LEU 156 -0.2719
> GLY 157 -0.2719
> LYS 158 0.7253
> GLY 159 -0.2719
> THR 160 -0.2719
> PHE 161 -0.2719
> GLY 162 -0.2719
> LYS 163 0.7253
> VAL 164 -0.2719
> ILE 165 -0.2719
> LEU 166 -0.2719
> VAL 167 -0.2719
> LYS 168 0.7253
> GLU 169 -1.2936
> LYS 170 0.7253
> ALA 171 -0.2719
> THR 172 -0.2719
> GLY 173 -0.2719
> ARG 174 -1.4817
> TYR 175 -0.2719
> TYR 176 -0.2719
> ALA 177 -0.2719
> MET 178 -0.2719
> LYS 179 0.7253
> ILE 180 -0.2719
> LEU 181 -0.2719
> LYS 182 0.7253
> LYS 183 0.7253
> GLU 184 -1.2936
> VAL 185 -0.2719
> ILE 186 -0.2719
> VAL 187 -0.2719
> ALA 188 -0.2719
> LYS 189 0.7253
> ASP 190 -1.2936
> GLU 191 -1.2936
> VAL 192 -0.2719
> ALA 193 -0.2719
> HIS 194 0.7253
> THR 195 -0.2719
> LEU 196 -0.2719
> THR 197 -0.2719
> GLU 198 -1.2936
> ASN 199 -0.2719
> ARG 200 -1.4817
> VAL 201 -0.2719
> LEU 202 -0.2719
> GLN 203 -0.2719
> ASN 204 -0.2719
> SER 205 -0.6994
> ARG 206 -1.4817
> HIS 207 0.7253
> PHE 209 -0.2719
> LEU 210 -0.2719
> THR 211 -0.2719
> ALA 212 -0.2719
> LEU 213 -0.2719
> LYS 214 0.7253
> TYR 215 -0.2719
> SER 216 -0.6994
> PHE 217 -0.2719
> GLN 218 -0.2719
> THR 219 -0.2719
> HIS 220 0.7253
> ASP 221 -1.2936
> ARG 222 -1.4817
> LEU 223 -0.2719
> PHE 225 -0.2719
> VAL 226 -0.2719
> MET 227 -0.2719
> GLU 228 -1.2936
> TYR 229 -0.2719
> ALA 230 -0.2719
> ASN 231 -0.2719
> GLY 232 -0.2719
> GLY 233 -0.2719
> GLU 234 -1.2936
> LEU 235 -0.2719
> PHE 236 -0.2719
> PHE 237 -0.2719
> HIS 238 0.7253
> LEU 239 -0.2719
> SER 240 -0.6994
> ARG 241 -1.4817
> GLU 242 -1.2936
> ARG 243 -1.4817
> VAL 244 -0.2719
> PHE 245 -0.2719
> SER 246 -0.6994
> GLU 247 -1.2936
> ASP 248 -1.2936
> ARG 249 -1.4817
> ALA 250 -0.2719
> ARG 251 -1.4817
> PHE 252 -0.2719
> TYR 253 -0.2719
> GLY 254 -0.2719
> ALA 255 -0.2719
> GLU 256 -1.2936
> ILE 257 -0.2719
> VAL 258 -0.2719
> SER 259 -0.6994
> ALA 260 -0.2719
> LEU 261 -0.2719
> ASP 262 -1.2936
> TYR 263 -0.2719
> LEU 264 -0.2719
> HIS 265 0.7253
> SER 266 -0.6994
> GLU 267 -1.2936
> LYS 268 0.7253
> ASN 269 -0.2719
> VAL 270 -0.2719
> VAL 271 -0.2719
> TYR 272 -0.2719
> ARG 273 -1.4817
> ASP 274 -1.2936
> LEU 275 -0.2719
> LYS 276 0.7253
> LEU 277 -0.2719
> GLU 278 -1.2936
> ASN 279 -0.2719
> LEU 280 -0.2719
> MET 281 -0.2719
> LEU 282 -0.2719
> ASP 283 -1.2936
> LYS 284 0.7253
> ASP 285 -1.2936
> GLY 286 -0.2719
> HIS 287 0.7253
> ILE 288 -0.2719
> LYS 289 0.7253
> ILE 290 -0.2719
> THR 291 -0.2719
> ASP 292 -1.2936
> PHE 293 -0.2719
> GLY 294 -0.2719
> LEU 295 -0.2719
> LYS 297 0.7253
> GLU 298 -1.2936
> GLY 299 -0.2719
> ILE 300 -0.2719
> LYS 301 0.7253
> ASP 302 -1.2936
> GLY 303 -0.2719
> ALA 304 -0.2719
> THR 305 -0.2719
> MET 306 -0.2719
> LYS 307 0.7253
> THR 308 -0.2719
> PHE 309 -0.2719
> GLY 311 -0.2719
> THR 312 -0.2719
> GLU 314 -1.2936
> TYR 315 -0.2719
> LEU 316 -0.2719
> ALA 317 -0.2719
> GLU 319 -1.2936
> VAL 320 -0.2719
> LEU 321 -0.2719
> GLU 322 -1.2936
> ASP 323 -1.2936
> ASN 324 -0.2719
> ASP 325 -1.2936
> TYR 326 -0.2719
> GLY 327 -0.2719
> ARG 328 -1.4817
> ALA 329 -0.2719
> VAL 330 -0.2719
> ASP 331 -1.2936
> TRP 332 -0.2719
> TRP 333 -0.2719
> GLY 334 -0.2719
> LEU 335 -0.2719
> GLY 336 -0.2719
> VAL 337 -0.2719
> VAL 338 -0.2719
> MET 339 -0.2719
> TYR 340 -0.2719
> GLU 341 -1.2936
> MET 342 -0.2719
> MET 343 -0.2719
> GLY 345 -0.2719
> ARG 346 -1.4817
> LEU 347 -0.2719
> PHE 349 -0.2719
> TYR 350 -0.2719
> ASN 351 -0.2719
> GLN 352 -0.2719
> ASP 353 -1.2936
> HIS 354 0.7253
> GLU 355 -1.2936
> LYS 356 0.7253
> LEU 357 -0.2719
> PHE 358 -0.2719
> GLU 359 -1.2936
> LEU 360 -0.2719
> ILE 361 -0.2719
> LEU 362 -0.2719
> MET 363 -0.2719
> GLU 364 -1.2936
> GLU 365 -1.2936
> ILE 366 -0.2719
> ARG 367 -1.4817
> PHE 368 -0.2719
> ARG 370 -1.4817
> THR 371 -0.2719
> LEU 372 -0.2719
> GLY 373 -0.2719
> GLU 375 -1.2936
> ALA 376 -0.2719
> LYS 377 0.7253
> SER 378 -0.6994
> LEU 379 -0.2719
> LEU 380 -0.2719
> SER 381 -0.6994
> GLY 382 -0.2719
> LEU 383 -0.2719
> LEU 384 -0.2719
> LYS 385 0.7253
> LYS 386 0.7253
> ASP 387 -1.2936
> LYS 389 0.7253
> GLN 390 -0.2719
> ARG 391 -1.4817
> LEU 392 -0.2719
> GLY 393 -0.2719
> GLY 394 -0.2719
> GLY 395 -0.2719
> SER 396 -0.6994
> GLU 397 -1.2936
> ASP 398 -1.2936
> ALA 399 -0.2719
> LYS 400 0.7253
> GLU 401 -1.2936
> ILE 402 -0.2719
> MET 403 -0.2719
> GLN 404 -0.2719
> HIS 405 0.7253
> ARG 406 -1.4817
> PHE 407 -0.2719
> PHE 408 -0.2719
> ALA 409 -0.2719
> GLY 410 -0.2719
> ILE 411 -0.2719
> VAL 412 -0.2719
> TRP 413 -0.2719
> GLN 414 -0.2719
> HIS 415 0.7253
> VAL 416 -0.2719
> TYR 417 -0.2719
> GLU 418 -1.2936
> LYS 419 0.7253
> LYS 420 0.7253
> LEU 421 -0.2719
> SER 422 -0.6994
> PHE 425 -0.2719
> LYS 426 0.7253
> GLN 428 -0.2719
> VAL 429 -0.2719
> THR 430 -0.2719
> SER 431 -0.6994
> GLU 432 -1.2936
> THR 433 -0.2719
> ASP 434 -1.2936
> THR 435 -0.2719
> ARG 436 -1.4817
> TYR 437 -0.2719
> PHE 438 -0.2719
> ASP 439 -1.2936
> GLU 440 -1.2936
> GLU 441 -1.2936
> PHE 442 -0.2719
> THR 443 -0.2719
> ALA 444 -0.2719
> GLN 445 -0.2719
> MET 446 -0.2719
> ILE 447 -0.2719
> THR 448 -0.2719
> ILE 449 -0.2719
> THR 450 -0.2719
> ASP 453 -1.2936
> GLN 454 -0.2719
> ASP 455 -1.2936
> ASP 456 -1.2936
> SER 457 -0.6994
> MET 458 -0.2719
> GLU 459 -1.2936
> VAL 461 -0.2719
> ASP 462 -1.2936
> SER 463 -0.6994
> GLU 464 -1.2936
> ARG 465 -1.4817
> ARG 466 -1.4817
> HIS 468 0.7253
> PHE 469 -0.2719
> GLN 471 -0.2719
> PHE 472 -0.2719
> SER 473 -0.6994
> TYR 474 -0.2719
> SER 475 -0.6994
> ALA 476 -0.2719
> SER 477 -0.6994
> GLY 478 -0.2719
> THR 479 -0.2719
> ALA 480 0.296
> Correct charges are unknown for 33 non-standard atom names in otherwise standard residues
>
> Charges of 0.0 were assigned to the unknown atoms
>
> 1 model(s) had non-integral total charge
> Details in reply log
>
> Model 0 (frame_1001000_model1.pdb) appears to be a protein without secondary structure assignments.
> Automatically computing assignments using 'ksdssp' and parameter values:
> energy cutoff -0.5
> minimum helix length 3
> minimum strand length 3
> Use command 'help ksdssp' for more information.
> The following problems occurred while reading PDB file for frame_1001000.pdb
> warning: Ignored bad PDB record found on line 1
> warning: Ignored bad PDB record found on line 3
> Model 0 (frame_1001000.pdb) appears to be a protein without secondary structure assignments.
> Automatically computing assignments using 'ksdssp' and parameter values:
> energy cutoff -0.5
> minimum helix length 3
> minimum strand length 3
> Use command 'help ksdssp' for more information.
> Residues with incomplete side chains:
> ILE 6
> ILE 19
> ILE 36
> ILE 74
> ILE 75
> ILE 84
> ILE 103
> ILE 165
> ILE 180
> ILE 186
> ILE 257
> ILE 288
> ILE 290
> ILE 300
> ILE 361
> ILE 366
> ILE 402
> ILE 411
> ILE 447
> ILE 449
> Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True'
> ILE 6: phi -77.4, psi 129.6 trans
> Chi angles for ILE 6: -55.1
> ILE 19: phi -78.2, psi 162.7 trans
> Chi angles for ILE 19: 76.7
> ILE 36: phi -122.2, psi 128.4 trans
> Chi angles for ILE 36: -55.1
> ILE 74: phi -136.5, psi 119.3 trans
> Chi angles for ILE 74: -40.3
> ILE 75: phi -110.2, psi 156.4 trans
> Chi angles for ILE 75: 61.0
> ILE 84: phi -109.4, psi 143.1 trans
> Chi angles for ILE 84: -158.3
> ILE 103: phi -57.4, psi -37.7 trans
> Chi angles for ILE 103: -68.6
> ILE 165: phi -131.8, psi 170.4 trans
> Chi angles for ILE 165: 60.6
> ILE 180: phi -125.3, psi 108.1 trans
> Chi angles for ILE 180: -55.2
> ILE 186: phi -93.0, psi 145.1 trans
> Chi angles for ILE 186: 56.5
> ILE 257: phi -67.9, psi -35.9 trans
> Chi angles for ILE 257: -60.0
> ILE 288: phi -112.5, psi 145.4 trans
> Chi angles for ILE 288: 62.8
> ILE 290: phi -94.7, psi 123.7 trans
> Chi angles for ILE 290: -48.4
> ILE 300: phi -73.4, psi 134.5 trans
> Chi angles for ILE 300: -66.4
> ILE 361: phi -79.0, psi -30.9 trans
> Chi angles for ILE 361: -176.4
> ILE 366: phi -127.0, psi 128.1 trans
> Chi angles for ILE 366: -63.8
> ILE 402: phi -61.0, psi -39.2 trans
> Chi angles for ILE 402: -52.7
> ILE 411: phi -89.8, psi 134.0 trans
> Chi angles for ILE 411: -65.6
> ILE 447: phi -79.9, psi 129.4 trans
> Chi angles for ILE 447: -42.2
> ILE 449: phi -73.8, psi 174.9 trans
> Chi angles for ILE 449: 72.4
> Applying ILE rotamer (chi angles: 62.2 171.6) to ILE 165
> Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 257
> Applying ILE rotamer (chi angles: 63.1 170.6) to ILE 19
> Applying ILE rotamer (chi angles: -60.3 -60.9) to ILE 300
> Applying ILE rotamer (chi angles: -174.1 70.6) to ILE 84
> Applying ILE rotamer (chi angles: -57.1 -63.4) to ILE 36
> Applying ILE rotamer (chi angles: -56.7 92.3) to ILE 74
> Applying ILE rotamer (chi angles: 60.6 171.1) to ILE 288
> Applying ILE rotamer (chi angles: -58.4 -66.3) to ILE 366
> Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 103
> Applying ILE rotamer (chi angles: -62.1 169.6) to ILE 411
> Applying ILE rotamer (chi angles: -58.8 172.2) to ILE 180
> Applying ILE rotamer (chi angles: -61.1 170.2) to ILE 290
> Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 447
> Applying ILE rotamer (chi angles: 62.3 170.5) to ILE 449
> Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 402
> Applying ILE rotamer (chi angles: -162.1 168.1) to ILE 361
> Applying ILE rotamer (chi angles: 61.8 170.9) to ILE 186
> Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 6
> Applying ILE rotamer (chi angles: 61.7 170.9) to ILE 75
> No SEQRES records for frame_1001000.pdb (#0) principal chain; guessing terminii instead
> Chain-initial residues that are actual N terminii: MET 1
> Chain-initial residues that are not actual N terminii:
> Chain-final residues that are actual C terminii: ALA 480
> Chain-final residues that are not actual C terminii:
> 395 hydrogen bonds
> Hydrogens added
> Charge model: AMBER ff14SB
> Non-standard atom names:
> LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
> ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
> GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
> SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
> SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
> ALA OT1 (ALA 480 OT1)
> TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
> ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
> ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
> VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
> TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
> PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
> LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
> ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
> HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
> CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
> ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
> GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
> CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others)
> MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
> GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
> THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
> ALA OT2 (ALA 480 OT2)
> Total charge for #0: -152.379
> The following residues had non-integral charges:
> SER 2 -0.6994
> ASP 3 -1.2936
> VAL 4 -0.2719
> ALA 5 -0.2719
> ILE 6 -0.2719
> VAL 7 -0.2719
> LYS 8 0.7253
> GLU 9 -1.2936
> GLY 10 -0.2719
> TRP 11 -0.2719
> LEU 12 -0.2719
> HIS 13 -0.2719
> LYS 14 0.7253
> ARG 15 0.7253
> GLY 16 -0.2719
> GLU 17 -1.2936
> TYR 18 -0.2719
> ILE 19 -0.2719
> LYS 20 0.7253
> THR 21 -0.2719
> TRP 22 -0.2719
> ARG 23 0.7253
> ARG 25 0.7253
> TYR 26 -0.2719
> PHE 27 -0.2719
> LEU 28 -0.2719
> LEU 29 -0.2719
> LYS 30 0.7253
> ASN 31 -0.2719
> ASP 32 -1.2936
> GLY 33 -0.2719
> THR 34 -0.2719
> PHE 35 -0.2719
> ILE 36 -0.2719
> GLY 37 -0.2719
> TYR 38 -0.2719
> LYS 39 0.7253
> GLU 40 -1.2936
> ARG 41 0.7253
> GLN 43 -0.2719
> ASP 44 -1.2936
> VAL 45 -0.2719
> ASP 46 -1.2936
> GLN 47 -0.2719
> ARG 48 0.7253
> GLU 49 -1.2936
> ALA 50 -0.2719
> LEU 52 -0.2719
> ASN 53 -0.2719
> ASN 54 -0.2719
> PHE 55 -0.2719
> SER 56 -0.6994
> VAL 57 -0.2719
> ALA 58 -0.2719
> GLN 59 -0.2719
> CYS 60 -1.2719
> GLN 61 -0.2719
> LEU 62 -0.2719
> MET 63 -0.2719
> LYS 64 0.7253
> THR 65 -0.2719
> GLU 66 -1.2936
> ARG 67 0.7253
> ARG 69 0.7253
> ASN 71 -0.2719
> THR 72 -0.2719
> PHE 73 -0.2719
> ILE 74 -0.2719
> ILE 75 -0.2719
> ARG 76 0.7253
> CYS 77 -1.2719
> LEU 78 -0.2719
> GLN 79 -0.2719
> TRP 80 -0.2719
> THR 81 -0.2719
> THR 82 -0.2719
> VAL 83 -0.2719
> ILE 84 -0.2719
> GLU 85 -1.2936
> ARG 86 0.7253
> THR 87 -0.2719
> PHE 88 -0.2719
> HIS 89 -0.2719
> VAL 90 -0.2719
> GLU 91 -1.2936
> THR 92 -0.2719
> GLU 94 -1.2936
> GLU 95 -1.2936
> ARG 96 0.7253
> GLU 97 -1.2936
> GLU 98 -1.2936
> TRP 99 -0.2719
> THR 100 -0.2719
> THR 101 -0.2719
> ALA 102 -0.2719
> ILE 103 -0.2719
> GLN 104 -0.2719
> THR 105 -0.2719
> VAL 106 -0.2719
> ALA 107 -0.2719
> ASP 108 -1.2936
> GLY 109 -0.2719
> LEU 110 -0.2719
> LYS 111 0.7253
> LYS 112 0.7253
> GLN 113 -0.2719
> GLU 114 -1.2936
> GLU 115 -1.2936
> GLU 116 -1.2936
> GLU 117 -1.2936
> MET 118 -0.2719
> ASP 119 -1.2936
> PHE 120 -0.2719
> ARG 121 0.7253
> SER 122 -0.6994
> GLY 123 -0.2719
> SER 124 -0.6994
> SER 126 -0.6994
> ASP 127 -1.2936
> ASN 128 -0.2719
> SER 129 -0.6994
> GLY 130 -0.2719
> ALA 131 -0.2719
> GLU 132 -1.2936
> GLU 133 -1.2936
> MET 134 -0.2719
> GLU 135 -1.2936
> VAL 136 -0.2719
> SER 137 -0.6994
> LEU 138 -0.2719
> ALA 139 -0.2719
> LYS 140 0.7253
> LYS 142 0.7253
> HIS 143 -0.2719
> ARG 144 0.7253
> VAL 145 -0.2719
> THR 146 -0.2719
> MET 147 -0.2719
> ASN 148 -0.2719
> GLU 149 -1.2936
> PHE 150 -0.2719
> GLU 151 -1.2936
> TYR 152 -0.2719
> LEU 153 -0.2719
> LYS 154 0.7253
> LEU 155 -0.2719
> LEU 156 -0.2719
> GLY 157 -0.2719
> LYS 158 0.7253
> GLY 159 -0.2719
> THR 160 -0.2719
> PHE 161 -0.2719
> GLY 162 -0.2719
> LYS 163 0.7253
> VAL 164 -0.2719
> ILE 165 -0.2719
> LEU 166 -0.2719
> VAL 167 -0.2719
> LYS 168 0.7253
> GLU 169 -1.2936
> LYS 170 0.7253
> ALA 171 -0.2719
> THR 172 -0.2719
> GLY 173 -0.2719
> ARG 174 0.7253
> TYR 175 -0.2719
> TYR 176 -0.2719
> ALA 177 -0.2719
> MET 178 -0.2719
> LYS 179 0.7253
> ILE 180 -0.2719
> LEU 181 -0.2719
> LYS 182 0.7253
> LYS 183 0.7253
> GLU 184 -1.2936
> VAL 185 -0.2719
> ILE 186 -0.2719
> VAL 187 -0.2719
> ALA 188 -0.2719
> LYS 189 0.7253
> ASP 190 -1.2936
> GLU 191 -1.2936
> VAL 192 -0.2719
> ALA 193 -0.2719
> HIS 194 -0.2719
> THR 195 -0.2719
> LEU 196 -0.2719
> THR 197 -0.2719
> GLU 198 -1.2936
> ASN 199 -0.2719
> ARG 200 0.7253
> VAL 201 -0.2719
> LEU 202 -0.2719
> GLN 203 -0.2719
> ASN 204 -0.2719
> SER 205 -0.6994
> ARG 206 0.7253
> HIS 207 -0.2719
> PHE 209 -0.2719
> LEU 210 -0.2719
> THR 211 -0.2719
> ALA 212 -0.2719
> LEU 213 -0.2719
> LYS 214 0.7253
> TYR 215 -0.2719
> SER 216 -0.6994
> PHE 217 -0.2719
> GLN 218 -0.2719
> THR 219 -0.2719
> HIS 220 -0.2719
> ASP 221 -1.2936
> ARG 222 0.7253
> LEU 223 -0.2719
> CYS 224 -1.2719
> PHE 225 -0.2719
> VAL 226 -0.2719
> MET 227 -0.2719
> GLU 228 -1.2936
> TYR 229 -0.2719
> ALA 230 -0.2719
> ASN 231 -0.2719
> GLY 232 -0.2719
> GLY 233 -0.2719
> GLU 234 -1.2936
> LEU 235 -0.2719
> PHE 236 -0.2719
> PHE 237 -0.2719
> HIS 238 -0.2719
> LEU 239 -0.2719
> SER 240 -0.6994
> ARG 241 0.7253
> GLU 242 -1.2936
> ARG 243 0.7253
> VAL 244 -0.2719
> PHE 245 -0.2719
> SER 246 -0.6994
> GLU 247 -1.2936
> ASP 248 -1.2936
> ARG 249 0.7253
> ALA 250 -0.2719
> ARG 251 0.7253
> PHE 252 -0.2719
> TYR 253 -0.2719
> GLY 254 -0.2719
> ALA 255 -0.2719
> GLU 256 -1.2936
> ILE 257 -0.2719
> VAL 258 -0.2719
> SER 259 -0.6994
> ALA 260 -0.2719
> LEU 261 -0.2719
> ASP 262 -1.2936
> TYR 263 -0.2719
> LEU 264 -0.2719
> HIS 265 -0.2719
> SER 266 -0.6994
> GLU 267 -1.2936
> LYS 268 0.7253
> ASN 269 -0.2719
> VAL 270 -0.2719
> VAL 271 -0.2719
> TYR 272 -0.2719
> ARG 273 0.7253
> ASP 274 -1.2936
> LEU 275 -0.2719
> LYS 276 0.7253
> LEU 277 -0.2719
> GLU 278 -1.2936
> ASN 279 -0.2719
> LEU 280 -0.2719
> MET 281 -0.2719
> LEU 282 -0.2719
> ASP 283 -1.2936
> LYS 284 0.7253
> ASP 285 -1.2936
> GLY 286 -0.2719
> HIS 287 -0.2719
> ILE 288 -0.2719
> LYS 289 0.7253
> ILE 290 -0.2719
> THR 291 -0.2719
> ASP 292 -1.2936
> PHE 293 -0.2719
> GLY 294 -0.2719
> LEU 295 -0.2719
> CYS 296 -1.2719
> LYS 297 0.7253
> GLU 298 -1.2936
> GLY 299 -0.2719
> ILE 300 -0.2719
> LYS 301 0.7253
> ASP 302 -1.2936
> GLY 303 -0.2719
> ALA 304 -0.2719
> THR 305 -0.2719
> MET 306 -0.2719
> LYS 307 0.7253
> THR 308 -0.2719
> PHE 309 -0.2719
> CYS 310 -1.2719
> GLY 311 -0.2719
> THR 312 -0.2719
> GLU 314 -1.2936
> TYR 315 -0.2719
> LEU 316 -0.2719
> ALA 317 -0.2719
> GLU 319 -1.2936
> VAL 320 -0.2719
> LEU 321 -0.2719
> GLU 322 -1.2936
> ASP 323 -1.2936
> ASN 324 -0.2719
> ASP 325 -1.2936
> TYR 326 -0.2719
> GLY 327 -0.2719
> ARG 328 0.7253
> ALA 329 -0.2719
> VAL 330 -0.2719
> ASP 331 -1.2936
> TRP 332 -0.2719
> TRP 333 -0.2719
> GLY 334 -0.2719
> LEU 335 -0.2719
> GLY 336 -0.2719
> VAL 337 -0.2719
> VAL 338 -0.2719
> MET 339 -0.2719
> TYR 340 -0.2719
> GLU 341 -1.2936
> MET 342 -0.2719
> MET 343 -0.2719
> CYS 344 -1.2719
> GLY 345 -0.2719
> ARG 346 0.7253
> LEU 347 -0.2719
> PHE 349 -0.2719
> TYR 350 -0.2719
> ASN 351 -0.2719
> GLN 352 -0.2719
> ASP 353 -1.2936
> HIS 354 -0.2719
> GLU 355 -1.2936
> LYS 356 0.7253
> LEU 357 -0.2719
> PHE 358 -0.2719
> GLU 359 -1.2936
> LEU 360 -0.2719
> ILE 361 -0.2719
> LEU 362 -0.2719
> MET 363 -0.2719
> GLU 364 -1.2936
> GLU 365 -1.2936
> ILE 366 -0.2719
> ARG 367 0.7253
> PHE 368 -0.2719
> ARG 370 0.7253
> THR 371 -0.2719
> LEU 372 -0.2719
> GLY 373 -0.2719
> GLU 375 -1.2936
> ALA 376 -0.2719
> LYS 377 0.7253
> SER 378 -0.6994
> LEU 379 -0.2719
> LEU 380 -0.2719
> SER 381 -0.6994
> GLY 382 -0.2719
> LEU 383 -0.2719
> LEU 384 -0.2719
> LYS 385 0.7253
> LYS 386 0.7253
> ASP 387 -1.2936
> LYS 389 0.7253
> GLN 390 -0.2719
> ARG 391 0.7253
> LEU 392 -0.2719
> GLY 393 -0.2719
> GLY 394 -0.2719
> GLY 395 -0.2719
> SER 396 -0.6994
> GLU 397 -1.2936
> ASP 398 -1.2936
> ALA 399 -0.2719
> LYS 400 0.7253
> GLU 401 -1.2936
> ILE 402 -0.2719
> MET 403 -0.2719
> GLN 404 -0.2719
> HIS 405 -0.2719
> ARG 406 0.7253
> PHE 407 -0.2719
> PHE 408 -0.2719
> ALA 409 -0.2719
> GLY 410 -0.2719
> ILE 411 -0.2719
> VAL 412 -0.2719
> TRP 413 -0.2719
> GLN 414 -0.2719
> HIS 415 -0.2719
> VAL 416 -0.2719
> TYR 417 -0.2719
> GLU 418 -1.2936
> LYS 419 0.7253
> LYS 420 0.7253
> LEU 421 -0.2719
> SER 422 -0.6994
> PHE 425 -0.2719
> LYS 426 0.7253
> GLN 428 -0.2719
> VAL 429 -0.2719
> THR 430 -0.2719
> SER 431 -0.6994
> GLU 432 -1.2936
> THR 433 -0.2719
> ASP 434 -1.2936
> THR 435 -0.2719
> ARG 436 0.7253
> TYR 437 -0.2719
> PHE 438 -0.2719
> ASP 439 -1.2936
> GLU 440 -1.2936
> GLU 441 -1.2936
> PHE 442 -0.2719
> THR 443 -0.2719
> ALA 444 -0.2719
> GLN 445 -0.2719
> MET 446 -0.2719
> ILE 447 -0.2719
> THR 448 -0.2719
> ILE 449 -0.2719
> THR 450 -0.2719
> ASP 453 -1.2936
> GLN 454 -0.2719
> ASP 455 -1.2936
> ASP 456 -1.2936
> SER 457 -0.6994
> MET 458 -0.2719
> GLU 459 -1.2936
> CYS 460 -1.2719
> VAL 461 -0.2719
> ASP 462 -1.2936
> SER 463 -0.6994
> GLU 464 -1.2936
> ARG 465 0.7253
> ARG 466 0.7253
> HIS 468 -0.2719
> PHE 469 -0.2719
> GLN 471 -0.2719
> PHE 472 -0.2719
> SER 473 -0.6994
> TYR 474 -0.2719
> SER 475 -0.6994
> ALA 476 -0.2719
> SER 477 -0.6994
> GLY 478 -0.2719
> THR 479 -0.2719
> ALA 480 0.296
> Correct charges are unknown for 23 non-standard atom names in otherwise standard residues
>
> Charges of 0.0 were assigned to the unknown atoms
>
> 1 model(s) had non-integral total charge
> Details in reply log
>
> No incomplete side chains
> No SEQRES records for frame_1001000.pdb (#0) principal chain; guessing terminii instead
> Chain-initial residues that are actual N terminii: MET 1
> Chain-initial residues that are not actual N terminii:
> Chain-final residues that are actual C terminii: ALA 480
> Chain-final residues that are not actual C terminii:
> 395 hydrogen bonds
> Hydrogens added
> Charge model: AMBER ff14SB
> Non-standard atom names:
> LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
> ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
> GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
> SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
> SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
> ALA OT1 (ALA 480 OT1)
> TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
> ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
> ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
> VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
> TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
> PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
> LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
> ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
> HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
> CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
> ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
> GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
> CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others)
> MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
> GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
> THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
> ALA OT2 (ALA 480 OT2)
> Total charge for #0: -152.379
> The following residues had non-integral charges:
> SER 2 -0.6994
> ASP 3 -1.2936
> VAL 4 -0.2719
> ALA 5 -0.2719
> ILE 6 -0.2719
> VAL 7 -0.2719
> LYS 8 0.7253
> GLU 9 -1.2936
> GLY 10 -0.2719
> TRP 11 -0.2719
> LEU 12 -0.2719
> HIS 13 -0.2719
> LYS 14 0.7253
> ARG 15 0.7253
> GLY 16 -0.2719
> GLU 17 -1.2936
> TYR 18 -0.2719
> ILE 19 -0.2719
> LYS 20 0.7253
> THR 21 -0.2719
> TRP 22 -0.2719
> ARG 23 0.7253
> ARG 25 0.7253
> TYR 26 -0.2719
> PHE 27 -0.2719
> LEU 28 -0.2719
> LEU 29 -0.2719
> LYS 30 0.7253
> ASN 31 -0.2719
> ASP 32 -1.2936
> GLY 33 -0.2719
> THR 34 -0.2719
> PHE 35 -0.2719
> ILE 36 -0.2719
> GLY 37 -0.2719
> TYR 38 -0.2719
> LYS 39 0.7253
> GLU 40 -1.2936
> ARG 41 0.7253
> GLN 43 -0.2719
> ASP 44 -1.2936
> VAL 45 -0.2719
> ASP 46 -1.2936
> GLN 47 -0.2719
> ARG 48 0.7253
> GLU 49 -1.2936
> ALA 50 -0.2719
> LEU 52 -0.2719
> ASN 53 -0.2719
> ASN 54 -0.2719
> PHE 55 -0.2719
> SER 56 -0.6994
> VAL 57 -0.2719
> ALA 58 -0.2719
> GLN 59 -0.2719
> CYS 60 -1.2719
> GLN 61 -0.2719
> LEU 62 -0.2719
> MET 63 -0.2719
> LYS 64 0.7253
> THR 65 -0.2719
> GLU 66 -1.2936
> ARG 67 0.7253
> ARG 69 0.7253
> ASN 71 -0.2719
> THR 72 -0.2719
> PHE 73 -0.2719
> ILE 74 -0.2719
> ILE 75 -0.2719
> ARG 76 0.7253
> CYS 77 -1.2719
> LEU 78 -0.2719
> GLN 79 -0.2719
> TRP 80 -0.2719
> THR 81 -0.2719
> THR 82 -0.2719
> VAL 83 -0.2719
> ILE 84 -0.2719
> GLU 85 -1.2936
> ARG 86 0.7253
> THR 87 -0.2719
> PHE 88 -0.2719
> HIS 89 -0.2719
> VAL 90 -0.2719
> GLU 91 -1.2936
> THR 92 -0.2719
> GLU 94 -1.2936
> GLU 95 -1.2936
> ARG 96 0.7253
> GLU 97 -1.2936
> GLU 98 -1.2936
> TRP 99 -0.2719
> THR 100 -0.2719
> THR 101 -0.2719
> ALA 102 -0.2719
> ILE 103 -0.2719
> GLN 104 -0.2719
> THR 105 -0.2719
> VAL 106 -0.2719
> ALA 107 -0.2719
> ASP 108 -1.2936
> GLY 109 -0.2719
> LEU 110 -0.2719
> LYS 111 0.7253
> LYS 112 0.7253
> GLN 113 -0.2719
> GLU 114 -1.2936
> GLU 115 -1.2936
> GLU 116 -1.2936
> GLU 117 -1.2936
> MET 118 -0.2719
> ASP 119 -1.2936
> PHE 120 -0.2719
> ARG 121 0.7253
> SER 122 -0.6994
> GLY 123 -0.2719
> SER 124 -0.6994
> SER 126 -0.6994
> ASP 127 -1.2936
> ASN 128 -0.2719
> SER 129 -0.6994
> GLY 130 -0.2719
> ALA 131 -0.2719
> GLU 132 -1.2936
> GLU 133 -1.2936
> MET 134 -0.2719
> GLU 135 -1.2936
> VAL 136 -0.2719
> SER 137 -0.6994
> LEU 138 -0.2719
> ALA 139 -0.2719
> LYS 140 0.7253
> LYS 142 0.7253
> HIS 143 -0.2719
> ARG 144 0.7253
> VAL 145 -0.2719
> THR 146 -0.2719
> MET 147 -0.2719
> ASN 148 -0.2719
> GLU 149 -1.2936
> PHE 150 -0.2719
> GLU 151 -1.2936
> TYR 152 -0.2719
> LEU 153 -0.2719
> LYS 154 0.7253
> LEU 155 -0.2719
> LEU 156 -0.2719
> GLY 157 -0.2719
> LYS 158 0.7253
> GLY 159 -0.2719
> THR 160 -0.2719
> PHE 161 -0.2719
> GLY 162 -0.2719
> LYS 163 0.7253
> VAL 164 -0.2719
> ILE 165 -0.2719
> LEU 166 -0.2719
> VAL 167 -0.2719
> LYS 168 0.7253
> GLU 169 -1.2936
> LYS 170 0.7253
> ALA 171 -0.2719
> THR 172 -0.2719
> GLY 173 -0.2719
> ARG 174 0.7253
> TYR 175 -0.2719
> TYR 176 -0.2719
> ALA 177 -0.2719
> MET 178 -0.2719
> LYS 179 0.7253
> ILE 180 -0.2719
> LEU 181 -0.2719
> LYS 182 0.7253
> LYS 183 0.7253
> GLU 184 -1.2936
> VAL 185 -0.2719
> ILE 186 -0.2719
> VAL 187 -0.2719
> ALA 188 -0.2719
> LYS 189 0.7253
> ASP 190 -1.2936
> GLU 191 -1.2936
> VAL 192 -0.2719
> ALA 193 -0.2719
> HIS 194 -0.2719
> THR 195 -0.2719
> LEU 196 -0.2719
> THR 197 -0.2719
> GLU 198 -1.2936
> ASN 199 -0.2719
> ARG 200 0.7253
> VAL 201 -0.2719
> LEU 202 -0.2719
> GLN 203 -0.2719
> ASN 204 -0.2719
> SER 205 -0.6994
> ARG 206 0.7253
> HIS 207 -0.2719
> PHE 209 -0.2719
> LEU 210 -0.2719
> THR 211 -0.2719
> ALA 212 -0.2719
> LEU 213 -0.2719
> LYS 214 0.7253
> TYR 215 -0.2719
> SER 216 -0.6994
> PHE 217 -0.2719
> GLN 218 -0.2719
> THR 219 -0.2719
> HIS 220 -0.2719
> ASP 221 -1.2936
> ARG 222 0.7253
> LEU 223 -0.2719
> CYS 224 -1.2719
> PHE 225 -0.2719
> VAL 226 -0.2719
> MET 227 -0.2719
> GLU 228 -1.2936
> TYR 229 -0.2719
> ALA 230 -0.2719
> ASN 231 -0.2719
> GLY 232 -0.2719
> GLY 233 -0.2719
> GLU 234 -1.2936
> LEU 235 -0.2719
> PHE 236 -0.2719
> PHE 237 -0.2719
> HIS 238 -0.2719
> LEU 239 -0.2719
> SER 240 -0.6994
> ARG 241 0.7253
> GLU 242 -1.2936
> ARG 243 0.7253
> VAL 244 -0.2719
> PHE 245 -0.2719
> SER 246 -0.6994
> GLU 247 -1.2936
> ASP 248 -1.2936
> ARG 249 0.7253
> ALA 250 -0.2719
> ARG 251 0.7253
> PHE 252 -0.2719
> TYR 253 -0.2719
> GLY 254 -0.2719
> ALA 255 -0.2719
> GLU 256 -1.2936
> ILE 257 -0.2719
> VAL 258 -0.2719
> SER 259 -0.6994
> ALA 260 -0.2719
> LEU 261 -0.2719
> ASP 262 -1.2936
> TYR 263 -0.2719
> LEU 264 -0.2719
> HIS 265 -0.2719
> SER 266 -0.6994
> GLU 267 -1.2936
> LYS 268 0.7253
> ASN 269 -0.2719
> VAL 270 -0.2719
> VAL 271 -0.2719
> TYR 272 -0.2719
> ARG 273 0.7253
> ASP 274 -1.2936
> LEU 275 -0.2719
> LYS 276 0.7253
> LEU 277 -0.2719
> GLU 278 -1.2936
> ASN 279 -0.2719
> LEU 280 -0.2719
> MET 281 -0.2719
> LEU 282 -0.2719
> ASP 283 -1.2936
> LYS 284 0.7253
> ASP 285 -1.2936
> GLY 286 -0.2719
> HIS 287 -0.2719
> ILE 288 -0.2719
> LYS 289 0.7253
> ILE 290 -0.2719
> THR 291 -0.2719
> ASP 292 -1.2936
> PHE 293 -0.2719
> GLY 294 -0.2719
> LEU 295 -0.2719
> CYS 296 -1.2719
> LYS 297 0.7253
> GLU 298 -1.2936
> GLY 299 -0.2719
> ILE 300 -0.2719
> LYS 301 0.7253
> ASP 302 -1.2936
> GLY 303 -0.2719
> ALA 304 -0.2719
> THR 305 -0.2719
> MET 306 -0.2719
> LYS 307 0.7253
> THR 308 -0.2719
> PHE 309 -0.2719
> CYS 310 -1.2719
> GLY 311 -0.2719
> THR 312 -0.2719
> GLU 314 -1.2936
> TYR 315 -0.2719
> LEU 316 -0.2719
> ALA 317 -0.2719
> GLU 319 -1.2936
> VAL 320 -0.2719
> LEU 321 -0.2719
> GLU 322 -1.2936
> ASP 323 -1.2936
> ASN 324 -0.2719
> ASP 325 -1.2936
> TYR 326 -0.2719
> GLY 327 -0.2719
> ARG 328 0.7253
> ALA 329 -0.2719
> VAL 330 -0.2719
> ASP 331 -1.2936
> TRP 332 -0.2719
> TRP 333 -0.2719
> GLY 334 -0.2719
> LEU 335 -0.2719
> GLY 336 -0.2719
> VAL 337 -0.2719
> VAL 338 -0.2719
> MET 339 -0.2719
> TYR 340 -0.2719
> GLU 341 -1.2936
> MET 342 -0.2719
> MET 343 -0.2719
> CYS 344 -1.2719
> GLY 345 -0.2719
> ARG 346 0.7253
> LEU 347 -0.2719
> PHE 349 -0.2719
> TYR 350 -0.2719
> ASN 351 -0.2719
> GLN 352 -0.2719
> ASP 353 -1.2936
> HIS 354 -0.2719
> GLU 355 -1.2936
> LYS 356 0.7253
> LEU 357 -0.2719
> PHE 358 -0.2719
> GLU 359 -1.2936
> LEU 360 -0.2719
> ILE 361 -0.2719
> LEU 362 -0.2719
> MET 363 -0.2719
> GLU 364 -1.2936
> GLU 365 -1.2936
> ILE 366 -0.2719
> ARG 367 0.7253
> PHE 368 -0.2719
> ARG 370 0.7253
> THR 371 -0.2719
> LEU 372 -0.2719
> GLY 373 -0.2719
> GLU 375 -1.2936
> ALA 376 -0.2719
> LYS 377 0.7253
> SER 378 -0.6994
> LEU 379 -0.2719
> LEU 380 -0.2719
> SER 381 -0.6994
> GLY 382 -0.2719
> LEU 383 -0.2719
> LEU 384 -0.2719
> LYS 385 0.7253
> LYS 386 0.7253
> ASP 387 -1.2936
> LYS 389 0.7253
> GLN 390 -0.2719
> ARG 391 0.7253
> LEU 392 -0.2719
> GLY 393 -0.2719
> GLY 394 -0.2719
> GLY 395 -0.2719
> SER 396 -0.6994
> GLU 397 -1.2936
> ASP 398 -1.2936
> ALA 399 -0.2719
> LYS 400 0.7253
> GLU 401 -1.2936
> ILE 402 -0.2719
> MET 403 -0.2719
> GLN 404 -0.2719
> HIS 405 -0.2719
> ARG 406 0.7253
> PHE 407 -0.2719
> PHE 408 -0.2719
> ALA 409 -0.2719
> GLY 410 -0.2719
> ILE 411 -0.2719
> VAL 412 -0.2719
> TRP 413 -0.2719
> GLN 414 -0.2719
> HIS 415 -0.2719
> VAL 416 -0.2719
> TYR 417 -0.2719
> GLU 418 -1.2936
> LYS 419 0.7253
> LYS 420 0.7253
> LEU 421 -0.2719
> SER 422 -0.6994
> PHE 425 -0.2719
> LYS 426 0.7253
> GLN 428 -0.2719
> VAL 429 -0.2719
> THR 430 -0.2719
> SER 431 -0.6994
> GLU 432 -1.2936
> THR 433 -0.2719
> ASP 434 -1.2936
> THR 435 -0.2719
> ARG 436 0.7253
> TYR 437 -0.2719
> PHE 438 -0.2719
> ASP 439 -1.2936
> GLU 440 -1.2936
> GLU 441 -1.2936
> PHE 442 -0.2719
> THR 443 -0.2719
> ALA 444 -0.2719
> GLN 445 -0.2719
> MET 446 -0.2719
> ILE 447 -0.2719
> THR 448 -0.2719
> ILE 449 -0.2719
> THR 450 -0.2719
> ASP 453 -1.2936
> GLN 454 -0.2719
> ASP 455 -1.2936
> ASP 456 -1.2936
> SER 457 -0.6994
> MET 458 -0.2719
> GLU 459 -1.2936
> CYS 460 -1.2719
> VAL 461 -0.2719
> ASP 462 -1.2936
> SER 463 -0.6994
> GLU 464 -1.2936
> ARG 465 0.7253
> ARG 466 0.7253
> HIS 468 -0.2719
> PHE 469 -0.2719
> GLN 471 -0.2719
> PHE 472 -0.2719
> SER 473 -0.6994
> TYR 474 -0.2719
> SER 475 -0.6994
> ALA 476 -0.2719
> SER 477 -0.6994
> GLY 478 -0.2719
> THR 479 -0.2719
> ALA 480 0.296
> Correct charges are unknown for 23 non-standard atom names in otherwise standard residues
>
> Charges of 0.0 were assigned to the unknown atoms
>
> 1 model(s) had non-integral total charge
> Details in reply log
>
> The following problems occurred while reading PDB file for frame_853960.pdb
> warning: Ignored bad PDB record found on line 1
> warning: Ignored bad PDB record found on line 3
> Model 0 (frame_853960.pdb) appears to be a protein without secondary structure assignments.
> Automatically computing assignments using 'ksdssp' and parameter values:
> energy cutoff -0.5
> minimum helix length 3
> minimum strand length 3
> Use command 'help ksdssp' for more information.
> Residues with incomplete side chains:
> ILE 6
> ILE 19
> ILE 36
> ILE 74
> ILE 75
> ILE 84
> ILE 103
> ILE 165
> ILE 180
> ILE 186
> ILE 257
> ILE 288
> ILE 290
> ILE 300
> ILE 361
> ILE 366
> ILE 402
> ILE 411
> ILE 447
> ILE 449
> Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True'
> ILE 6: phi -107.2, psi 108.1 trans
> Chi angles for ILE 6: -68.8
> ILE 19: phi -140.8, psi 145.1 trans
> Chi angles for ILE 19: -160.5
> ILE 36: phi -119.2, psi 123.0 trans
> Chi angles for ILE 36: -36.7
> ILE 74: phi -113.1, psi 135.8 trans
> Chi angles for ILE 74: -50.0
> ILE 75: phi -140.4, psi 153.3 trans
> Chi angles for ILE 75: 43.5
> ILE 84: phi -129.2, psi 117.8 trans
> Chi angles for ILE 84: -66.0
> ILE 103: phi -69.8, psi -30.0 trans
> Chi angles for ILE 103: -59.8
> ILE 165: phi -117.7, psi 158.0 trans
> Chi angles for ILE 165: 51.0
> ILE 180: phi -103.1, psi 117.0 trans
> Chi angles for ILE 180: -57.2
> ILE 186: phi -68.7, psi 152.2 trans
> Chi angles for ILE 186: 54.6
> ILE 257: phi -68.8, psi -40.9 trans
> Chi angles for ILE 257: -56.1
> ILE 288: phi -92.0, psi 124.5 trans
> Chi angles for ILE 288: -51.5
> ILE 290: phi -121.9, psi 123.0 trans
> Chi angles for ILE 290: -61.5
> ILE 300: phi -70.1, psi 136.1 trans
> Chi angles for ILE 300: -61.5
> ILE 361: phi -68.8, psi -37.9 trans
> Chi angles for ILE 361: -56.6
> ILE 366: phi -92.8, psi 158.8 trans
> Chi angles for ILE 366: -14.9
> ILE 402: phi -67.9, psi -50.9 trans
> Chi angles for ILE 402: -52.7
> ILE 411: phi -115.4, psi 158.5 trans
> Chi angles for ILE 411: 45.5
> ILE 447: phi -59.2, psi 150.3 trans
> Chi angles for ILE 447: 45.2
> ILE 449: phi -136.8, psi 151.6 trans
> Chi angles for ILE 449: 55.5
> Applying ILE rotamer (chi angles: -67.2 169.2) to ILE 103
> Applying ILE rotamer (chi angles: 60.9 170.1) to ILE 447
> Applying ILE rotamer (chi angles: -171.9 70.5) to ILE 19
> Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 361
> Applying ILE rotamer (chi angles: -57.7 -65.9) to ILE 84
> Applying ILE rotamer (chi angles: 62.4 170.2) to ILE 186
> Applying ILE rotamer (chi angles: -62.2 169.5) to ILE 74
> Applying ILE rotamer (chi angles: -56.4 -59.2) to ILE 288
> Applying ILE rotamer (chi angles: -57.4 -60.3) to ILE 366
> Applying ILE rotamer (chi angles: 61.8 171.3) to ILE 165
> Applying ILE rotamer (chi angles: -60.4 170.3) to ILE 180
> Applying ILE rotamer (chi angles: -67.0 169.0) to ILE 257
> Applying ILE rotamer (chi angles: -59.9 171.3) to ILE 290
> Applying ILE rotamer (chi angles: -59.2 171.5) to ILE 6
> Applying ILE rotamer (chi angles: 61.8 171.3) to ILE 411
> Applying ILE rotamer (chi angles: 60.0 172.1) to ILE 449
> Applying ILE rotamer (chi angles: -66.5 168.5) to ILE 402
> Applying ILE rotamer (chi angles: -59.9 171.3) to ILE 36
> Applying ILE rotamer (chi angles: 60.0 172.1) to ILE 75
> Applying ILE rotamer (chi angles: -64.7 169.9) to ILE 300
> No SEQRES records for frame_853960.pdb (#0) principal chain; guessing terminii instead
> Chain-initial residues that are actual N terminii: MET 1
> Chain-initial residues that are not actual N terminii:
> Chain-final residues that are actual C terminii: ALA 480
> Chain-final residues that are not actual C terminii:
> 412 hydrogen bonds
> Hydrogens added
> Charge model: AMBER ff14SB
> Non-standard atom names:
> LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
> ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
> GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
> SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
> SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
> ALA OT1 (ALA 480 OT1)
> TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
> ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
> ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
> VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
> TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
> PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
> LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
> ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
> HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
> CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
> ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
> GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
> CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others)
> MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
> GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
> THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
> ALA OT2 (ALA 480 OT2)
> Total charge for #0: -152.379
> The following residues had non-integral charges:
> SER 2 -0.6994
> ASP 3 -1.2936
> VAL 4 -0.2719
> ALA 5 -0.2719
> ILE 6 -0.2719
> VAL 7 -0.2719
> LYS 8 0.7253
> GLU 9 -1.2936
> GLY 10 -0.2719
> TRP 11 -0.2719
> LEU 12 -0.2719
> HIS 13 -0.2719
> LYS 14 0.7253
> ARG 15 0.7253
> GLY 16 -0.2719
> GLU 17 -1.2936
> TYR 18 -0.2719
> ILE 19 -0.2719
> LYS 20 0.7253
> THR 21 -0.2719
> TRP 22 -0.2719
> ARG 23 0.7253
> ARG 25 0.7253
> TYR 26 -0.2719
> PHE 27 -0.2719
> LEU 28 -0.2719
> LEU 29 -0.2719
> LYS 30 0.7253
> ASN 31 -0.2719
> ASP 32 -1.2936
> GLY 33 -0.2719
> THR 34 -0.2719
> PHE 35 -0.2719
> ILE 36 -0.2719
> GLY 37 -0.2719
> TYR 38 -0.2719
> LYS 39 0.7253
> GLU 40 -1.2936
> ARG 41 0.7253
> GLN 43 -0.2719
> ASP 44 -1.2936
> VAL 45 -0.2719
> ASP 46 -1.2936
> GLN 47 -0.2719
> ARG 48 0.7253
> GLU 49 -1.2936
> ALA 50 -0.2719
> LEU 52 -0.2719
> ASN 53 -0.2719
> ASN 54 -0.2719
> PHE 55 -0.2719
> SER 56 -0.6994
> VAL 57 -0.2719
> ALA 58 -0.2719
> GLN 59 -0.2719
> CYS 60 -1.2719
> GLN 61 -0.2719
> LEU 62 -0.2719
> MET 63 -0.2719
> LYS 64 0.7253
> THR 65 -0.2719
> GLU 66 -1.2936
> ARG 67 0.7253
> ARG 69 0.7253
> ASN 71 -0.2719
> THR 72 -0.2719
> PHE 73 -0.2719
> ILE 74 -0.2719
> ILE 75 -0.2719
> ARG 76 0.7253
> CYS 77 -1.2719
> LEU 78 -0.2719
> GLN 79 -0.2719
> TRP 80 -0.2719
> THR 81 -0.2719
> THR 82 -0.2719
> VAL 83 -0.2719
> ILE 84 -0.2719
> GLU 85 -1.2936
> ARG 86 0.7253
> THR 87 -0.2719
> PHE 88 -0.2719
> HIS 89 -0.2719
> VAL 90 -0.2719
> GLU 91 -1.2936
> THR 92 -0.2719
> GLU 94 -1.2936
> GLU 95 -1.2936
> ARG 96 0.7253
> GLU 97 -1.2936
> GLU 98 -1.2936
> TRP 99 -0.2719
> THR 100 -0.2719
> THR 101 -0.2719
> ALA 102 -0.2719
> ILE 103 -0.2719
> GLN 104 -0.2719
> THR 105 -0.2719
> VAL 106 -0.2719
> ALA 107 -0.2719
> ASP 108 -1.2936
> GLY 109 -0.2719
> LEU 110 -0.2719
> LYS 111 0.7253
> LYS 112 0.7253
> GLN 113 -0.2719
> GLU 114 -1.2936
> GLU 115 -1.2936
> GLU 116 -1.2936
> GLU 117 -1.2936
> MET 118 -0.2719
> ASP 119 -1.2936
> PHE 120 -0.2719
> ARG 121 0.7253
> SER 122 -0.6994
> GLY 123 -0.2719
> SER 124 -0.6994
> SER 126 -0.6994
> ASP 127 -1.2936
> ASN 128 -0.2719
> SER 129 -0.6994
> GLY 130 -0.2719
> ALA 131 -0.2719
> GLU 132 -1.2936
> GLU 133 -1.2936
> MET 134 -0.2719
> GLU 135 -1.2936
> VAL 136 -0.2719
> SER 137 -0.6994
> LEU 138 -0.2719
> ALA 139 -0.2719
> LYS 140 0.7253
> LYS 142 0.7253
> HIS 143 -0.2719
> ARG 144 0.7253
> VAL 145 -0.2719
> THR 146 -0.2719
> MET 147 -0.2719
> ASN 148 -0.2719
> GLU 149 -1.2936
> PHE 150 -0.2719
> GLU 151 -1.2936
> TYR 152 -0.2719
> LEU 153 -0.2719
> LYS 154 0.7253
> LEU 155 -0.2719
> LEU 156 -0.2719
> GLY 157 -0.2719
> LYS 158 0.7253
> GLY 159 -0.2719
> THR 160 -0.2719
> PHE 161 -0.2719
> GLY 162 -0.2719
> LYS 163 0.7253
> VAL 164 -0.2719
> ILE 165 -0.2719
> LEU 166 -0.2719
> VAL 167 -0.2719
> LYS 168 0.7253
> GLU 169 -1.2936
> LYS 170 0.7253
> ALA 171 -0.2719
> THR 172 -0.2719
> GLY 173 -0.2719
> ARG 174 0.7253
> TYR 175 -0.2719
> TYR 176 -0.2719
> ALA 177 -0.2719
> MET 178 -0.2719
> LYS 179 0.7253
> ILE 180 -0.2719
> LEU 181 -0.2719
> LYS 182 0.7253
> LYS 183 0.7253
> GLU 184 -1.2936
> VAL 185 -0.2719
> ILE 186 -0.2719
> VAL 187 -0.2719
> ALA 188 -0.2719
> LYS 189 0.7253
> ASP 190 -1.2936
> GLU 191 -1.2936
> VAL 192 -0.2719
> ALA 193 -0.2719
> HIS 194 -0.2719
> THR 195 -0.2719
> LEU 196 -0.2719
> THR 197 -0.2719
> GLU 198 -1.2936
> ASN 199 -0.2719
> ARG 200 0.7253
> VAL 201 -0.2719
> LEU 202 -0.2719
> GLN 203 -0.2719
> ASN 204 -0.2719
> SER 205 -0.6994
> ARG 206 0.7253
> HIS 207 -0.2719
> PHE 209 -0.2719
> LEU 210 -0.2719
> THR 211 -0.2719
> ALA 212 -0.2719
> LEU 213 -0.2719
> LYS 214 0.7253
> TYR 215 -0.2719
> SER 216 -0.6994
> PHE 217 -0.2719
> GLN 218 -0.2719
> THR 219 -0.2719
> HIS 220 -0.2719
> ASP 221 -1.2936
> ARG 222 0.7253
> LEU 223 -0.2719
> CYS 224 -1.2719
> PHE 225 -0.2719
> VAL 226 -0.2719
> MET 227 -0.2719
> GLU 228 -1.2936
> TYR 229 -0.2719
> ALA 230 -0.2719
> ASN 231 -0.2719
> GLY 232 -0.2719
> GLY 233 -0.2719
> GLU 234 -1.2936
> LEU 235 -0.2719
> PHE 236 -0.2719
> PHE 237 -0.2719
> HIS 238 -0.2719
> LEU 239 -0.2719
> SER 240 -0.6994
> ARG 241 0.7253
> GLU 242 -1.2936
> ARG 243 0.7253
> VAL 244 -0.2719
> PHE 245 -0.2719
> SER 246 -0.6994
> GLU 247 -1.2936
> ASP 248 -1.2936
> ARG 249 0.7253
> ALA 250 -0.2719
> ARG 251 0.7253
> PHE 252 -0.2719
> TYR 253 -0.2719
> GLY 254 -0.2719
> ALA 255 -0.2719
> GLU 256 -1.2936
> ILE 257 -0.2719
> VAL 258 -0.2719
> SER 259 -0.6994
> ALA 260 -0.2719
> LEU 261 -0.2719
> ASP 262 -1.2936
> TYR 263 -0.2719
> LEU 264 -0.2719
> HIS 265 -0.2719
> SER 266 -0.6994
> GLU 267 -1.2936
> LYS 268 0.7253
> ASN 269 -0.2719
> VAL 270 -0.2719
> VAL 271 -0.2719
> TYR 272 -0.2719
> ARG 273 0.7253
> ASP 274 -1.2936
> LEU 275 -0.2719
> LYS 276 0.7253
> LEU 277 -0.2719
> GLU 278 -1.2936
> ASN 279 -0.2719
> LEU 280 -0.2719
> MET 281 -0.2719
> LEU 282 -0.2719
> ASP 283 -1.2936
> LYS 284 0.7253
> ASP 285 -1.2936
> GLY 286 -0.2719
> HIS 287 -0.2719
> ILE 288 -0.2719
> LYS 289 0.7253
> ILE 290 -0.2719
> THR 291 -0.2719
> ASP 292 -1.2936
> PHE 293 -0.2719
> GLY 294 -0.2719
> LEU 295 -0.2719
> CYS 296 -1.2719
> LYS 297 0.7253
> GLU 298 -1.2936
> GLY 299 -0.2719
> ILE 300 -0.2719
> LYS 301 0.7253
> ASP 302 -1.2936
> GLY 303 -0.2719
> ALA 304 -0.2719
> THR 305 -0.2719
> MET 306 -0.2719
> LYS 307 0.7253
> THR 308 -0.2719
> PHE 309 -0.2719
> CYS 310 -1.2719
> GLY 311 -0.2719
> THR 312 -0.2719
> GLU 314 -1.2936
> TYR 315 -0.2719
> LEU 316 -0.2719
> ALA 317 -0.2719
> GLU 319 -1.2936
> VAL 320 -0.2719
> LEU 321 -0.2719
> GLU 322 -1.2936
> ASP 323 -1.2936
> ASN 324 -0.2719
> ASP 325 -1.2936
> TYR 326 -0.2719
> GLY 327 -0.2719
> ARG 328 0.7253
> ALA 329 -0.2719
> VAL 330 -0.2719
> ASP 331 -1.2936
> TRP 332 -0.2719
> TRP 333 -0.2719
> GLY 334 -0.2719
> LEU 335 -0.2719
> GLY 336 -0.2719
> VAL 337 -0.2719
> VAL 338 -0.2719
> MET 339 -0.2719
> TYR 340 -0.2719
> GLU 341 -1.2936
> MET 342 -0.2719
> MET 343 -0.2719
> CYS 344 -1.2719
> GLY 345 -0.2719
> ARG 346 0.7253
> LEU 347 -0.2719
> PHE 349 -0.2719
> TYR 350 -0.2719
> ASN 351 -0.2719
> GLN 352 -0.2719
> ASP 353 -1.2936
> HIS 354 -0.2719
> GLU 355 -1.2936
> LYS 356 0.7253
> LEU 357 -0.2719
> PHE 358 -0.2719
> GLU 359 -1.2936
> LEU 360 -0.2719
> ILE 361 -0.2719
> LEU 362 -0.2719
> MET 363 -0.2719
> GLU 364 -1.2936
> GLU 365 -1.2936
> ILE 366 -0.2719
> ARG 367 0.7253
> PHE 368 -0.2719
> ARG 370 0.7253
> THR 371 -0.2719
> LEU 372 -0.2719
> GLY 373 -0.2719
> GLU 375 -1.2936
> ALA 376 -0.2719
> LYS 377 0.7253
> SER 378 -0.6994
> LEU 379 -0.2719
> LEU 380 -0.2719
> SER 381 -0.6994
> GLY 382 -0.2719
> LEU 383 -0.2719
> LEU 384 -0.2719
> LYS 385 0.7253
> LYS 386 0.7253
> ASP 387 -1.2936
> LYS 389 0.7253
> GLN 390 -0.2719
> ARG 391 0.7253
> LEU 392 -0.2719
> GLY 393 -0.2719
> GLY 394 -0.2719
> GLY 395 -0.2719
> SER 396 -0.6994
> GLU 397 -1.2936
> ASP 398 -1.2936
> ALA 399 -0.2719
> LYS 400 0.7253
> GLU 401 -1.2936
> ILE 402 -0.2719
> MET 403 -0.2719
> GLN 404 -0.2719
> HIS 405 -0.2719
> ARG 406 0.7253
> PHE 407 -0.2719
> PHE 408 -0.2719
> ALA 409 -0.2719
> GLY 410 -0.2719
> ILE 411 -0.2719
> VAL 412 -0.2719
> TRP 413 -0.2719
> GLN 414 -0.2719
> HIS 415 -0.2719
> VAL 416 -0.2719
> TYR 417 -0.2719
> GLU 418 -1.2936
> LYS 419 0.7253
> LYS 420 0.7253
> LEU 421 -0.2719
> SER 422 -0.6994
> PHE 425 -0.2719
> LYS 426 0.7253
> GLN 428 -0.2719
> VAL 429 -0.2719
> THR 430 -0.2719
> SER 431 -0.6994
> GLU 432 -1.2936
> THR 433 -0.2719
> ASP 434 -1.2936
> THR 435 -0.2719
> ARG 436 0.7253
> TYR 437 -0.2719
> PHE 438 -0.2719
> ASP 439 -1.2936
> GLU 440 -1.2936
> GLU 441 -1.2936
> PHE 442 -0.2719
> THR 443 -0.2719
> ALA 444 -0.2719
> GLN 445 -0.2719
> MET 446 -0.2719
> ILE 447 -0.2719
> THR 448 -0.2719
> ILE 449 -0.2719
> THR 450 -0.2719
> ASP 453 -1.2936
> GLN 454 -0.2719
> ASP 455 -1.2936
> ASP 456 -1.2936
> SER 457 -0.6994
> MET 458 -0.2719
> GLU 459 -1.2936
> CYS 460 -1.2719
> VAL 461 -0.2719
> ASP 462 -1.2936
> SER 463 -0.6994
> GLU 464 -1.2936
> ARG 465 0.7253
> ARG 466 0.7253
> HIS 468 -0.2719
> PHE 469 -0.2719
> GLN 471 -0.2719
> PHE 472 -0.2719
> SER 473 -0.6994
> TYR 474 -0.2719
> SER 475 -0.6994
> ALA 476 -0.2719
> SER 477 -0.6994
> GLY 478 -0.2719
> THR 479 -0.2719
> ALA 480 0.296
> Correct charges are unknown for 23 non-standard atom names in otherwise standard residues
>
> Charges of 0.0 were assigned to the unknown atoms
>
> 1 model(s) had non-integral total charge
> Details in reply log
>
> The following problems occurred while reading PDB file for frame_747500.pdb
> warning: Ignored bad PDB record found on line 1
> warning: Ignored bad PDB record found on line 3
> Model 0 (frame_747500.pdb) appears to be a protein without secondary structure assignments.
> Automatically computing assignments using 'ksdssp' and parameter values:
> energy cutoff -0.5
> minimum helix length 3
> minimum strand length 3
> Use command 'help ksdssp' for more information.
> Residues with incomplete side chains:
> ILE 6
> ILE 19
> ILE 36
> ILE 74
> ILE 75
> ILE 84
> ILE 103
> ILE 165
> ILE 180
> ILE 186
> ILE 257
> ILE 288
> ILE 290
> ILE 300
> ILE 361
> ILE 366
> ILE 402
> ILE 411
> ILE 447
> ILE 449
> Replacing each by 'swapaa same (residue atom spec) lib Dunbrack preserve True'
> ILE 6: phi -97.6, psi 123.0 trans
> Chi angles for ILE 6: -49.2
> ILE 19: phi -110.9, psi 157.8 trans
> Chi angles for ILE 19: 56.5
> ILE 36: phi -113.4, psi 132.3 trans
> Chi angles for ILE 36: -49.8
> ILE 74: phi -106.1, psi 127.7 trans
> Chi angles for ILE 74: -55.6
> ILE 75: phi -117.2, psi 133.7 trans
> Chi angles for ILE 75: -55.8
> ILE 84: phi -98.3, psi 121.6 trans
> Chi angles for ILE 84: -68.6
> ILE 103: phi -61.3, psi -46.5 trans
> Chi angles for ILE 103: -81.6
> ILE 165: phi -113.3, psi 146.0 trans
> Chi angles for ILE 165: 49.5
> ILE 180: phi -96.5, psi 127.6 trans
> Chi angles for ILE 180: -57.0
> ILE 186: phi -68.3, psi 152.4 trans
> Chi angles for ILE 186: 58.6
> ILE 257: phi -59.4, psi -43.6 trans
> Chi angles for ILE 257: -63.7
> ILE 288: phi -95.2, psi 104.5 trans
> Chi angles for ILE 288: -54.8
> ILE 290: phi -59.0, psi 103.3 trans
> Chi angles for ILE 290: -70.7
> ILE 300: phi -59.3, psi 153.1 trans
> Chi angles for ILE 300: 69.1
> ILE 361: phi -68.8, psi -24.6 trans
> Chi angles for ILE 361: 73.7
> ILE 366: phi -48.8, psi 148.2 trans
> Chi angles for ILE 366: -156.2
> ILE 402: phi -77.8, psi -45.6 trans
> Chi angles for ILE 402: -56.6
> ILE 411: phi -123.7, psi 143.9 trans
> Chi angles for ILE 411: -172.2
> ILE 447: phi -78.2, psi 130.4 trans
> Chi angles for ILE 447: -61.5
> ILE 449: phi -104.2, psi 10.1 trans
> Chi angles for ILE 449: 52.1
> Applying ILE rotamer (chi angles: 64.6 171.3) to ILE 361
> Applying ILE rotamer (chi angles: -55.4 -59.0) to ILE 84
> Applying ILE rotamer (chi angles: -65.5 168.9) to ILE 402
> Applying ILE rotamer (chi angles: -60.7 170.4) to ILE 75
> Applying ILE rotamer (chi angles: -61.2 170.5) to ILE 290
> Applying ILE rotamer (chi angles: 60.6 171.1) to ILE 165
> Applying ILE rotamer (chi angles: 61.7 170.9) to ILE 19
> Applying ILE rotamer (chi angles: -168.6 167.4) to ILE 366
> Applying ILE rotamer (chi angles: -68.1 168.5) to ILE 257
> Applying ILE rotamer (chi angles: 62.4 170.2) to ILE 186
> Applying ILE rotamer (chi angles: 63.8 170.0) to ILE 449
> Applying ILE rotamer (chi angles: -61.3 170.0) to ILE 74
> Applying ILE rotamer (chi angles: -61.3 170.0) to ILE 36
> Applying ILE rotamer (chi angles: 60.9 170.1) to ILE 300
> Applying ILE rotamer (chi angles: -67.8 167.9) to ILE 103
> Applying ILE rotamer (chi angles: -62.9 169.7) to ILE 447
> Applying ILE rotamer (chi angles: -54.1 -58.4) to ILE 288
> Applying ILE rotamer (chi angles: -61.6 169.5) to ILE 180
> Applying ILE rotamer (chi angles: -175.0 166.3) to ILE 411
> Applying ILE rotamer (chi angles: -60.4 170.3) to ILE 6
> No SEQRES records for frame_747500.pdb (#0) principal chain; guessing terminii instead
> Chain-initial residues that are actual N terminii: MET 1
> Chain-initial residues that are not actual N terminii:
> Chain-final residues that are actual C terminii: ALA 480
> Chain-final residues that are not actual C terminii:
> 399 hydrogen bonds
> Hydrogens added
> Charge model: AMBER ff14SB
> Non-standard atom names:
> LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
> ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
> GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
> SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
> SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
> ALA OT1 (ALA 480 OT1)
> TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
> ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
> ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
> VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
> TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
> PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
> LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
> ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
> HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
> CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
> ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
> GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
> CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others)
> MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
> GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
> THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
> ALA OT2 (ALA 480 OT2)
> Total charge for #0: -152.379
> The following residues had non-integral charges:
> SER 2 -0.6994
> ASP 3 -1.2936
> VAL 4 -0.2719
> ALA 5 -0.2719
> ILE 6 -0.2719
> VAL 7 -0.2719
> LYS 8 0.7253
> GLU 9 -1.2936
> GLY 10 -0.2719
> TRP 11 -0.2719
> LEU 12 -0.2719
> HIS 13 -0.2719
> LYS 14 0.7253
> ARG 15 0.7253
> GLY 16 -0.2719
> GLU 17 -1.2936
> TYR 18 -0.2719
> ILE 19 -0.2719
> LYS 20 0.7253
> THR 21 -0.2719
> TRP 22 -0.2719
> ARG 23 0.7253
> ARG 25 0.7253
> TYR 26 -0.2719
> PHE 27 -0.2719
> LEU 28 -0.2719
> LEU 29 -0.2719
> LYS 30 0.7253
> ASN 31 -0.2719
> ASP 32 -1.2936
> GLY 33 -0.2719
> THR 34 -0.2719
> PHE 35 -0.2719
> ILE 36 -0.2719
> GLY 37 -0.2719
> TYR 38 -0.2719
> LYS 39 0.7253
> GLU 40 -1.2936
> ARG 41 0.7253
> GLN 43 -0.2719
> ASP 44 -1.2936
> VAL 45 -0.2719
> ASP 46 -1.2936
> GLN 47 -0.2719
> ARG 48 0.7253
> GLU 49 -1.2936
> ALA 50 -0.2719
> LEU 52 -0.2719
> ASN 53 -0.2719
> ASN 54 -0.2719
> PHE 55 -0.2719
> SER 56 -0.6994
> VAL 57 -0.2719
> ALA 58 -0.2719
> GLN 59 -0.2719
> CYS 60 -1.2719
> GLN 61 -0.2719
> LEU 62 -0.2719
> MET 63 -0.2719
> LYS 64 0.7253
> THR 65 -0.2719
> GLU 66 -1.2936
> ARG 67 0.7253
> ARG 69 0.7253
> ASN 71 -0.2719
> THR 72 -0.2719
> PHE 73 -0.2719
> ILE 74 -0.2719
> ILE 75 -0.2719
> ARG 76 0.7253
> CYS 77 -1.2719
> LEU 78 -0.2719
> GLN 79 -0.2719
> TRP 80 -0.2719
> THR 81 -0.2719
> THR 82 -0.2719
> VAL 83 -0.2719
> ILE 84 -0.2719
> GLU 85 -1.2936
> ARG 86 0.7253
> THR 87 -0.2719
> PHE 88 -0.2719
> HIS 89 -0.2719
> VAL 90 -0.2719
> GLU 91 -1.2936
> THR 92 -0.2719
> GLU 94 -1.2936
> GLU 95 -1.2936
> ARG 96 0.7253
> GLU 97 -1.2936
> GLU 98 -1.2936
> TRP 99 -0.2719
> THR 100 -0.2719
> THR 101 -0.2719
> ALA 102 -0.2719
> ILE 103 -0.2719
> GLN 104 -0.2719
> THR 105 -0.2719
> VAL 106 -0.2719
> ALA 107 -0.2719
> ASP 108 -1.2936
> GLY 109 -0.2719
> LEU 110 -0.2719
> LYS 111 0.7253
> LYS 112 0.7253
> GLN 113 -0.2719
> GLU 114 -1.2936
> GLU 115 -1.2936
> GLU 116 -1.2936
> GLU 117 -1.2936
> MET 118 -0.2719
> ASP 119 -1.2936
> PHE 120 -0.2719
> ARG 121 0.7253
> SER 122 -0.6994
> GLY 123 -0.2719
> SER 124 -0.6994
> SER 126 -0.6994
> ASP 127 -1.2936
> ASN 128 -0.2719
> SER 129 -0.6994
> GLY 130 -0.2719
> ALA 131 -0.2719
> GLU 132 -1.2936
> GLU 133 -1.2936
> MET 134 -0.2719
> GLU 135 -1.2936
> VAL 136 -0.2719
> SER 137 -0.6994
> LEU 138 -0.2719
> ALA 139 -0.2719
> LYS 140 0.7253
> LYS 142 0.7253
> HIS 143 -0.2719
> ARG 144 0.7253
> VAL 145 -0.2719
> THR 146 -0.2719
> MET 147 -0.2719
> ASN 148 -0.2719
> GLU 149 -1.2936
> PHE 150 -0.2719
> GLU 151 -1.2936
> TYR 152 -0.2719
> LEU 153 -0.2719
> LYS 154 0.7253
> LEU 155 -0.2719
> LEU 156 -0.2719
> GLY 157 -0.2719
> LYS 158 0.7253
> GLY 159 -0.2719
> THR 160 -0.2719
> PHE 161 -0.2719
> GLY 162 -0.2719
> LYS 163 0.7253
> VAL 164 -0.2719
> ILE 165 -0.2719
> LEU 166 -0.2719
> VAL 167 -0.2719
> LYS 168 0.7253
> GLU 169 -1.2936
> LYS 170 0.7253
> ALA 171 -0.2719
> THR 172 -0.2719
> GLY 173 -0.2719
> ARG 174 0.7253
> TYR 175 -0.2719
> TYR 176 -0.2719
> ALA 177 -0.2719
> MET 178 -0.2719
> LYS 179 0.7253
> ILE 180 -0.2719
> LEU 181 -0.2719
> LYS 182 0.7253
> LYS 183 0.7253
> GLU 184 -1.2936
> VAL 185 -0.2719
> ILE 186 -0.2719
> VAL 187 -0.2719
> ALA 188 -0.2719
> LYS 189 0.7253
> ASP 190 -1.2936
> GLU 191 -1.2936
> VAL 192 -0.2719
> ALA 193 -0.2719
> HIS 194 -0.2719
> THR 195 -0.2719
> LEU 196 -0.2719
> THR 197 -0.2719
> GLU 198 -1.2936
> ASN 199 -0.2719
> ARG 200 0.7253
> VAL 201 -0.2719
> LEU 202 -0.2719
> GLN 203 -0.2719
> ASN 204 -0.2719
> SER 205 -0.6994
> ARG 206 0.7253
> HIS 207 -0.2719
> PHE 209 -0.2719
> LEU 210 -0.2719
> THR 211 -0.2719
> ALA 212 -0.2719
> LEU 213 -0.2719
> LYS 214 0.7253
> TYR 215 -0.2719
> SER 216 -0.6994
> PHE 217 -0.2719
> GLN 218 -0.2719
> THR 219 -0.2719
> HIS 220 -0.2719
> ASP 221 -1.2936
> ARG 222 0.7253
> LEU 223 -0.2719
> CYS 224 -1.2719
> PHE 225 -0.2719
> VAL 226 -0.2719
> MET 227 -0.2719
> GLU 228 -1.2936
> TYR 229 -0.2719
> ALA 230 -0.2719
> ASN 231 -0.2719
> GLY 232 -0.2719
> GLY 233 -0.2719
> GLU 234 -1.2936
> LEU 235 -0.2719
> PHE 236 -0.2719
> PHE 237 -0.2719
> HIS 238 -0.2719
> LEU 239 -0.2719
> SER 240 -0.6994
> ARG 241 0.7253
> GLU 242 -1.2936
> ARG 243 0.7253
> VAL 244 -0.2719
> PHE 245 -0.2719
> SER 246 -0.6994
> GLU 247 -1.2936
> ASP 248 -1.2936
> ARG 249 0.7253
> ALA 250 -0.2719
> ARG 251 0.7253
> PHE 252 -0.2719
> TYR 253 -0.2719
> GLY 254 -0.2719
> ALA 255 -0.2719
> GLU 256 -1.2936
> ILE 257 -0.2719
> VAL 258 -0.2719
> SER 259 -0.6994
> ALA 260 -0.2719
> LEU 261 -0.2719
> ASP 262 -1.2936
> TYR 263 -0.2719
> LEU 264 -0.2719
> HIS 265 -0.2719
> SER 266 -0.6994
> GLU 267 -1.2936
> LYS 268 0.7253
> ASN 269 -0.2719
> VAL 270 -0.2719
> VAL 271 -0.2719
> TYR 272 -0.2719
> ARG 273 0.7253
> ASP 274 -1.2936
> LEU 275 -0.2719
> LYS 276 0.7253
> LEU 277 -0.2719
> GLU 278 -1.2936
> ASN 279 -0.2719
> LEU 280 -0.2719
> MET 281 -0.2719
> LEU 282 -0.2719
> ASP 283 -1.2936
> LYS 284 0.7253
> ASP 285 -1.2936
> GLY 286 -0.2719
> HIS 287 -0.2719
> ILE 288 -0.2719
> LYS 289 0.7253
> ILE 290 -0.2719
> THR 291 -0.2719
> ASP 292 -1.2936
> PHE 293 -0.2719
> GLY 294 -0.2719
> LEU 295 -0.2719
> CYS 296 -1.2719
> LYS 297 0.7253
> GLU 298 -1.2936
> GLY 299 -0.2719
> ILE 300 -0.2719
> LYS 301 0.7253
> ASP 302 -1.2936
> GLY 303 -0.2719
> ALA 304 -0.2719
> THR 305 -0.2719
> MET 306 -0.2719
> LYS 307 0.7253
> THR 308 -0.2719
> PHE 309 -0.2719
> CYS 310 -1.2719
> GLY 311 -0.2719
> THR 312 -0.2719
> GLU 314 -1.2936
> TYR 315 -0.2719
> LEU 316 -0.2719
> ALA 317 -0.2719
> GLU 319 -1.2936
> VAL 320 -0.2719
> LEU 321 -0.2719
> GLU 322 -1.2936
> ASP 323 -1.2936
> ASN 324 -0.2719
> ASP 325 -1.2936
> TYR 326 -0.2719
> GLY 327 -0.2719
> ARG 328 0.7253
> ALA 329 -0.2719
> VAL 330 -0.2719
> ASP 331 -1.2936
> TRP 332 -0.2719
> TRP 333 -0.2719
> GLY 334 -0.2719
> LEU 335 -0.2719
> GLY 336 -0.2719
> VAL 337 -0.2719
> VAL 338 -0.2719
> MET 339 -0.2719
> TYR 340 -0.2719
> GLU 341 -1.2936
> MET 342 -0.2719
> MET 343 -0.2719
> CYS 344 -1.2719
> GLY 345 -0.2719
> ARG 346 0.7253
> LEU 347 -0.2719
> PHE 349 -0.2719
> TYR 350 -0.2719
> ASN 351 -0.2719
> GLN 352 -0.2719
> ASP 353 -1.2936
> HIS 354 -0.2719
> GLU 355 -1.2936
> LYS 356 0.7253
> LEU 357 -0.2719
> PHE 358 -0.2719
> GLU 359 -1.2936
> LEU 360 -0.2719
> ILE 361 -0.2719
> LEU 362 -0.2719
> MET 363 -0.2719
> GLU 364 -1.2936
> GLU 365 -1.2936
> ILE 366 -0.2719
> ARG 367 0.7253
> PHE 368 -0.2719
> ARG 370 0.7253
> THR 371 -0.2719
> LEU 372 -0.2719
> GLY 373 -0.2719
> GLU 375 -1.2936
> ALA 376 -0.2719
> LYS 377 0.7253
> SER 378 -0.6994
> LEU 379 -0.2719
> LEU 380 -0.2719
> SER 381 -0.6994
> GLY 382 -0.2719
> LEU 383 -0.2719
> LEU 384 -0.2719
> LYS 385 0.7253
> LYS 386 0.7253
> ASP 387 -1.2936
> LYS 389 0.7253
> GLN 390 -0.2719
> ARG 391 0.7253
> LEU 392 -0.2719
> GLY 393 -0.2719
> GLY 394 -0.2719
> GLY 395 -0.2719
> SER 396 -0.6994
> GLU 397 -1.2936
> ASP 398 -1.2936
> ALA 399 -0.2719
> LYS 400 0.7253
> GLU 401 -1.2936
> ILE 402 -0.2719
> MET 403 -0.2719
> GLN 404 -0.2719
> HIS 405 -0.2719
> ARG 406 0.7253
> PHE 407 -0.2719
> PHE 408 -0.2719
> ALA 409 -0.2719
> GLY 410 -0.2719
> ILE 411 -0.2719
> VAL 412 -0.2719
> TRP 413 -0.2719
> GLN 414 -0.2719
> HIS 415 -0.2719
> VAL 416 -0.2719
> TYR 417 -0.2719
> GLU 418 -1.2936
> LYS 419 0.7253
> LYS 420 0.7253
> LEU 421 -0.2719
> SER 422 -0.6994
> PHE 425 -0.2719
> LYS 426 0.7253
> GLN 428 -0.2719
> VAL 429 -0.2719
> THR 430 -0.2719
> SER 431 -0.6994
> GLU 432 -1.2936
> THR 433 -0.2719
> ASP 434 -1.2936
> THR 435 -0.2719
> ARG 436 0.7253
> TYR 437 -0.2719
> PHE 438 -0.2719
> ASP 439 -1.2936
> GLU 440 -1.2936
> GLU 441 -1.2936
> PHE 442 -0.2719
> THR 443 -0.2719
> ALA 444 -0.2719
> GLN 445 -0.2719
> MET 446 -0.2719
> ILE 447 -0.2719
> THR 448 -0.2719
> ILE 449 -0.2719
> THR 450 -0.2719
> ASP 453 -1.2936
> GLN 454 -0.2719
> ASP 455 -1.2936
> ASP 456 -1.2936
> SER 457 -0.6994
> MET 458 -0.2719
> GLU 459 -1.2936
> CYS 460 -1.2719
> VAL 461 -0.2719
> ASP 462 -1.2936
> SER 463 -0.6994
> GLU 464 -1.2936
> ARG 465 0.7253
> ARG 466 0.7253
> HIS 468 -0.2719
> PHE 469 -0.2719
> GLN 471 -0.2719
> PHE 472 -0.2719
> SER 473 -0.6994
> TYR 474 -0.2719
> SER 475 -0.6994
> ALA 476 -0.2719
> SER 477 -0.6994
> GLY 478 -0.2719
> THR 479 -0.2719
> ALA 480 0.296
> Correct charges are unknown for 23 non-standard atom names in otherwise standard residues
>
> Charges of 0.0 were assigned to the unknown atoms
>
> 1 model(s) had non-integral total charge
> Details in reply log
>
> No incomplete side chains
> No SEQRES records for frame_747500.pdb (#0) principal chain; guessing terminii instead
> Chain-initial residues that are actual N terminii: MET 1
> Chain-initial residues that are not actual N terminii:
> Chain-final residues that are actual C terminii: ALA 480
> Chain-final residues that are not actual C terminii:
> 399 hydrogen bonds
> Hydrogens added
> Charge model: AMBER ff14SB
> Non-standard atom names:
> LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
> ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
> GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
> SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
> SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
> ALA OT1 (ALA 480 OT1)
> TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
> ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
> ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
> VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
> TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
> PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
> LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
> ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
> HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
> CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
> ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
> GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
> CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others)
> MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
> GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
> THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
> ALA OT2 (ALA 480 OT2)
> Total charge for #0: -152.379
> The following residues had non-integral charges:
> SER 2 -0.6994
> ASP 3 -1.2936
> VAL 4 -0.2719
> ALA 5 -0.2719
> ILE 6 -0.2719
> VAL 7 -0.2719
> LYS 8 0.7253
> GLU 9 -1.2936
> GLY 10 -0.2719
> TRP 11 -0.2719
> LEU 12 -0.2719
> HIS 13 -0.2719
> LYS 14 0.7253
> ARG 15 0.7253
> GLY 16 -0.2719
> GLU 17 -1.2936
> TYR 18 -0.2719
> ILE 19 -0.2719
> LYS 20 0.7253
> THR 21 -0.2719
> TRP 22 -0.2719
> ARG 23 0.7253
> ARG 25 0.7253
> TYR 26 -0.2719
> PHE 27 -0.2719
> LEU 28 -0.2719
> LEU 29 -0.2719
> LYS 30 0.7253
> ASN 31 -0.2719
> ASP 32 -1.2936
> GLY 33 -0.2719
> THR 34 -0.2719
> PHE 35 -0.2719
> ILE 36 -0.2719
> GLY 37 -0.2719
> TYR 38 -0.2719
> LYS 39 0.7253
> GLU 40 -1.2936
> ARG 41 0.7253
> GLN 43 -0.2719
> ASP 44 -1.2936
> VAL 45 -0.2719
> ASP 46 -1.2936
> GLN 47 -0.2719
> ARG 48 0.7253
> GLU 49 -1.2936
> ALA 50 -0.2719
> LEU 52 -0.2719
> ASN 53 -0.2719
> ASN 54 -0.2719
> PHE 55 -0.2719
> SER 56 -0.6994
> VAL 57 -0.2719
> ALA 58 -0.2719
> GLN 59 -0.2719
> CYS 60 -1.2719
> GLN 61 -0.2719
> LEU 62 -0.2719
> MET 63 -0.2719
> LYS 64 0.7253
> THR 65 -0.2719
> GLU 66 -1.2936
> ARG 67 0.7253
> ARG 69 0.7253
> ASN 71 -0.2719
> THR 72 -0.2719
> PHE 73 -0.2719
> ILE 74 -0.2719
> ILE 75 -0.2719
> ARG 76 0.7253
> CYS 77 -1.2719
> LEU 78 -0.2719
> GLN 79 -0.2719
> TRP 80 -0.2719
> THR 81 -0.2719
> THR 82 -0.2719
> VAL 83 -0.2719
> ILE 84 -0.2719
> GLU 85 -1.2936
> ARG 86 0.7253
> THR 87 -0.2719
> PHE 88 -0.2719
> HIS 89 -0.2719
> VAL 90 -0.2719
> GLU 91 -1.2936
> THR 92 -0.2719
> GLU 94 -1.2936
> GLU 95 -1.2936
> ARG 96 0.7253
> GLU 97 -1.2936
> GLU 98 -1.2936
> TRP 99 -0.2719
> THR 100 -0.2719
> THR 101 -0.2719
> ALA 102 -0.2719
> ILE 103 -0.2719
> GLN 104 -0.2719
> THR 105 -0.2719
> VAL 106 -0.2719
> ALA 107 -0.2719
> ASP 108 -1.2936
> GLY 109 -0.2719
> LEU 110 -0.2719
> LYS 111 0.7253
> LYS 112 0.7253
> GLN 113 -0.2719
> GLU 114 -1.2936
> GLU 115 -1.2936
> GLU 116 -1.2936
> GLU 117 -1.2936
> MET 118 -0.2719
> ASP 119 -1.2936
> PHE 120 -0.2719
> ARG 121 0.7253
> SER 122 -0.6994
> GLY 123 -0.2719
> SER 124 -0.6994
> SER 126 -0.6994
> ASP 127 -1.2936
> ASN 128 -0.2719
> SER 129 -0.6994
> GLY 130 -0.2719
> ALA 131 -0.2719
> GLU 132 -1.2936
> GLU 133 -1.2936
> MET 134 -0.2719
> GLU 135 -1.2936
> VAL 136 -0.2719
> SER 137 -0.6994
> LEU 138 -0.2719
> ALA 139 -0.2719
> LYS 140 0.7253
> LYS 142 0.7253
> HIS 143 -0.2719
> ARG 144 0.7253
> VAL 145 -0.2719
> THR 146 -0.2719
> MET 147 -0.2719
> ASN 148 -0.2719
> GLU 149 -1.2936
> PHE 150 -0.2719
> GLU 151 -1.2936
> TYR 152 -0.2719
> LEU 153 -0.2719
> LYS 154 0.7253
> LEU 155 -0.2719
> LEU 156 -0.2719
> GLY 157 -0.2719
> LYS 158 0.7253
> GLY 159 -0.2719
> THR 160 -0.2719
> PHE 161 -0.2719
> GLY 162 -0.2719
> LYS 163 0.7253
> VAL 164 -0.2719
> ILE 165 -0.2719
> LEU 166 -0.2719
> VAL 167 -0.2719
> LYS 168 0.7253
> GLU 169 -1.2936
> LYS 170 0.7253
> ALA 171 -0.2719
> THR 172 -0.2719
> GLY 173 -0.2719
> ARG 174 0.7253
> TYR 175 -0.2719
> TYR 176 -0.2719
> ALA 177 -0.2719
> MET 178 -0.2719
> LYS 179 0.7253
> ILE 180 -0.2719
> LEU 181 -0.2719
> LYS 182 0.7253
> LYS 183 0.7253
> GLU 184 -1.2936
> VAL 185 -0.2719
> ILE 186 -0.2719
> VAL 187 -0.2719
> ALA 188 -0.2719
> LYS 189 0.7253
> ASP 190 -1.2936
> GLU 191 -1.2936
> VAL 192 -0.2719
> ALA 193 -0.2719
> HIS 194 -0.2719
> THR 195 -0.2719
> LEU 196 -0.2719
> THR 197 -0.2719
> GLU 198 -1.2936
> ASN 199 -0.2719
> ARG 200 0.7253
> VAL 201 -0.2719
> LEU 202 -0.2719
> GLN 203 -0.2719
> ASN 204 -0.2719
> SER 205 -0.6994
> ARG 206 0.7253
> HIS 207 -0.2719
> PHE 209 -0.2719
> LEU 210 -0.2719
> THR 211 -0.2719
> ALA 212 -0.2719
> LEU 213 -0.2719
> LYS 214 0.7253
> TYR 215 -0.2719
> SER 216 -0.6994
> PHE 217 -0.2719
> GLN 218 -0.2719
> THR 219 -0.2719
> HIS 220 -0.2719
> ASP 221 -1.2936
> ARG 222 0.7253
> LEU 223 -0.2719
> CYS 224 -1.2719
> PHE 225 -0.2719
> VAL 226 -0.2719
> MET 227 -0.2719
> GLU 228 -1.2936
> TYR 229 -0.2719
> ALA 230 -0.2719
> ASN 231 -0.2719
> GLY 232 -0.2719
> GLY 233 -0.2719
> GLU 234 -1.2936
> LEU 235 -0.2719
> PHE 236 -0.2719
> PHE 237 -0.2719
> HIS 238 -0.2719
> LEU 239 -0.2719
> SER 240 -0.6994
> ARG 241 0.7253
> GLU 242 -1.2936
> ARG 243 0.7253
> VAL 244 -0.2719
> PHE 245 -0.2719
> SER 246 -0.6994
> GLU 247 -1.2936
> ASP 248 -1.2936
> ARG 249 0.7253
> ALA 250 -0.2719
> ARG 251 0.7253
> PHE 252 -0.2719
> TYR 253 -0.2719
> GLY 254 -0.2719
> ALA 255 -0.2719
> GLU 256 -1.2936
> ILE 257 -0.2719
> VAL 258 -0.2719
> SER 259 -0.6994
> ALA 260 -0.2719
> LEU 261 -0.2719
> ASP 262 -1.2936
> TYR 263 -0.2719
> LEU 264 -0.2719
> HIS 265 -0.2719
> SER 266 -0.6994
> GLU 267 -1.2936
> LYS 268 0.7253
> ASN 269 -0.2719
> VAL 270 -0.2719
> VAL 271 -0.2719
> TYR 272 -0.2719
> ARG 273 0.7253
> ASP 274 -1.2936
> LEU 275 -0.2719
> LYS 276 0.7253
> LEU 277 -0.2719
> GLU 278 -1.2936
> ASN 279 -0.2719
> LEU 280 -0.2719
> MET 281 -0.2719
> LEU 282 -0.2719
> ASP 283 -1.2936
> LYS 284 0.7253
> ASP 285 -1.2936
> GLY 286 -0.2719
> HIS 287 -0.2719
> ILE 288 -0.2719
> LYS 289 0.7253
> ILE 290 -0.2719
> THR 291 -0.2719
> ASP 292 -1.2936
> PHE 293 -0.2719
> GLY 294 -0.2719
> LEU 295 -0.2719
> CYS 296 -1.2719
> LYS 297 0.7253
> GLU 298 -1.2936
> GLY 299 -0.2719
> ILE 300 -0.2719
> LYS 301 0.7253
> ASP 302 -1.2936
> GLY 303 -0.2719
> ALA 304 -0.2719
> THR 305 -0.2719
> MET 306 -0.2719
> LYS 307 0.7253
> THR 308 -0.2719
> PHE 309 -0.2719
> CYS 310 -1.2719
> GLY 311 -0.2719
> THR 312 -0.2719
> GLU 314 -1.2936
> TYR 315 -0.2719
> LEU 316 -0.2719
> ALA 317 -0.2719
> GLU 319 -1.2936
> VAL 320 -0.2719
> LEU 321 -0.2719
> GLU 322 -1.2936
> ASP 323 -1.2936
> ASN 324 -0.2719
> ASP 325 -1.2936
> TYR 326 -0.2719
> GLY 327 -0.2719
> ARG 328 0.7253
> ALA 329 -0.2719
> VAL 330 -0.2719
> ASP 331 -1.2936
> TRP 332 -0.2719
> TRP 333 -0.2719
> GLY 334 -0.2719
> LEU 335 -0.2719
> GLY 336 -0.2719
> VAL 337 -0.2719
> VAL 338 -0.2719
> MET 339 -0.2719
> TYR 340 -0.2719
> GLU 341 -1.2936
> MET 342 -0.2719
> MET 343 -0.2719
> CYS 344 -1.2719
> GLY 345 -0.2719
> ARG 346 0.7253
> LEU 347 -0.2719
> PHE 349 -0.2719
> TYR 350 -0.2719
> ASN 351 -0.2719
> GLN 352 -0.2719
> ASP 353 -1.2936
> HIS 354 -0.2719
> GLU 355 -1.2936
> LYS 356 0.7253
> LEU 357 -0.2719
> PHE 358 -0.2719
> GLU 359 -1.2936
> LEU 360 -0.2719
> ILE 361 -0.2719
> LEU 362 -0.2719
> MET 363 -0.2719
> GLU 364 -1.2936
> GLU 365 -1.2936
> ILE 366 -0.2719
> ARG 367 0.7253
> PHE 368 -0.2719
> ARG 370 0.7253
> THR 371 -0.2719
> LEU 372 -0.2719
> GLY 373 -0.2719
> GLU 375 -1.2936
> ALA 376 -0.2719
> LYS 377 0.7253
> SER 378 -0.6994
> LEU 379 -0.2719
> LEU 380 -0.2719
> SER 381 -0.6994
> GLY 382 -0.2719
> LEU 383 -0.2719
> LEU 384 -0.2719
> LYS 385 0.7253
> LYS 386 0.7253
> ASP 387 -1.2936
> LYS 389 0.7253
> GLN 390 -0.2719
> ARG 391 0.7253
> LEU 392 -0.2719
> GLY 393 -0.2719
> GLY 394 -0.2719
> GLY 395 -0.2719
> SER 396 -0.6994
> GLU 397 -1.2936
> ASP 398 -1.2936
> ALA 399 -0.2719
> LYS 400 0.7253
> GLU 401 -1.2936
> ILE 402 -0.2719
> MET 403 -0.2719
> GLN 404 -0.2719
> HIS 405 -0.2719
> ARG 406 0.7253
> PHE 407 -0.2719
> PHE 408 -0.2719
> ALA 409 -0.2719
> GLY 410 -0.2719
> ILE 411 -0.2719
> VAL 412 -0.2719
> TRP 413 -0.2719
> GLN 414 -0.2719
> HIS 415 -0.2719
> VAL 416 -0.2719
> TYR 417 -0.2719
> GLU 418 -1.2936
> LYS 419 0.7253
> LYS 420 0.7253
> LEU 421 -0.2719
> SER 422 -0.6994
> PHE 425 -0.2719
> LYS 426 0.7253
> GLN 428 -0.2719
> VAL 429 -0.2719
> THR 430 -0.2719
> SER 431 -0.6994
> GLU 432 -1.2936
> THR 433 -0.2719
> ASP 434 -1.2936
> THR 435 -0.2719
> ARG 436 0.7253
> TYR 437 -0.2719
> PHE 438 -0.2719
> ASP 439 -1.2936
> GLU 440 -1.2936
> GLU 441 -1.2936
> PHE 442 -0.2719
> THR 443 -0.2719
> ALA 444 -0.2719
> GLN 445 -0.2719
> MET 446 -0.2719
> ILE 447 -0.2719
> THR 448 -0.2719
> ILE 449 -0.2719
> THR 450 -0.2719
> ASP 453 -1.2936
> GLN 454 -0.2719
> ASP 455 -1.2936
> ASP 456 -1.2936
> SER 457 -0.6994
> MET 458 -0.2719
> GLU 459 -1.2936
> CYS 460 -1.2719
> VAL 461 -0.2719
> ASP 462 -1.2936
> SER 463 -0.6994
> GLU 464 -1.2936
> ARG 465 0.7253
> ARG 466 0.7253
> HIS 468 -0.2719
> PHE 469 -0.2719
> GLN 471 -0.2719
> PHE 472 -0.2719
> SER 473 -0.6994
> TYR 474 -0.2719
> SER 475 -0.6994
> ALA 476 -0.2719
> SER 477 -0.6994
> GLY 478 -0.2719
> THR 479 -0.2719
> ALA 480 0.296
> Correct charges are unknown for 23 non-standard atom names in otherwise standard residues
>
> Charges of 0.0 were assigned to the unknown atoms
>
> 1 model(s) had non-integral total charge
> Details in reply log
>
> No incomplete side chains
> No SEQRES records for frame_747500.pdb (#0) principal chain; guessing terminii instead
> Chain-initial residues that are actual N terminii: MET 1
> Chain-initial residues that are not actual N terminii:
> Chain-final residues that are actual C terminii: ALA 480
> Chain-final residues that are not actual C terminii:
> 399 hydrogen bonds
> Hydrogens added
> Charge model: AMBER ff14SB
> Non-standard atom names:
> LEU HN (LEU 12 HN, LEU 28 HN, LEU 29 HN + 38 others)
> ASN HN (ASN 31 HN, ASN 53 HN, ASN 54 HN + 10 others)
> GLY HN (GLY 10 HN, GLY 16 HN, GLY 33 HN + 27 others)
> SER HN (SER 2 HN, SER 56 HN, SER 122 HN + 20 others)
> SER HG1 (SER 2 HG1, SER 56 HG1, SER 122 HG1 + 20 others)
> ALA OT1 (ALA 480 OT1)
> TYR HN (TYR 18 HN, TYR 26 HN, TYR 38 HN + 15 others)
> ILE HN (ILE 6 HN, ILE 19 HN, ILE 36 HN + 17 others)
> ARG HN (ARG 15 HN, ARG 23 HN, ARG 25 HN + 27 others)
> VAL HN (VAL 4 HN, VAL 7 HN, VAL 45 HN + 25 others)
> TRP HN (TRP 11 HN, TRP 22 HN, TRP 80 HN + 4 others)
> PHE HN (PHE 27 HN, PHE 35 HN, PHE 55 HN + 24 others)
> LYS HN (LYS 8 HN, LYS 14 HN, LYS 20 HN + 33 others)
> ASP HN (ASP 3 HN, ASP 32 HN, ASP 44 HN + 25 others)
> HIS HN (HIS 13 HN, HIS 89 HN, HIS 143 HN + 10 others)
> CYS HG1 (CYS 60 HG1, CYS 77 HG1, CYS 224 HG1 + 4 others)
> ALA HN (ALA 5 HN, ALA 50 HN, ALA 58 HN + 22 others)
> GLU HN (GLU 9 HN, GLU 17 HN, GLU 40 HN + 46 others)
> CYS HN (CYS 60 HN, CYS 77 HN, CYS 224 HN + 4 others)
> MET HN (MET 63 HN, MET 118 HN, MET 134 HN + 12 others)
> GLN HN (GLN 43 HN, GLN 47 HN, GLN 59 HN + 14 others)
> THR HN (THR 21 HN, THR 34 HN, THR 65 HN + 27 others)
> ALA OT2 (ALA 480 OT2)
> Total charge for #0: -152.379
> The following residues had non-integral charges:
> SER 2 -0.6994
> ASP 3 -1.2936
> VAL 4 -0.2719
> ALA 5 -0.2719
> ILE 6 -0.2719
> VAL 7 -0.2719
> LYS 8 0.7253
> GLU 9 -1.2936
> GLY 10 -0.2719
> TRP 11 -0.2719
> LEU 12 -0.2719
> HIS 13 -0.2719
> LYS 14 0.7253
> ARG 15 0.7253
> GLY 16 -0.2719
> GLU 17 -1.2936
> TYR 18 -0.2719
> ILE 19 -0.2719
> LYS 20 0.7253
> THR 21 -0.2719
> TRP 22 -0.2719
> ARG 23 0.7253
> ARG 25 0.7253
> TYR 26 -0.2719
> PHE 27 -0.2719
> LEU 28 -0.2719
> LEU 29 -0.2719
> LYS 30 0.7253
> ASN 31 -0.2719
> ASP 32 -1.2936
> GLY 33 -0.2719
> THR 34 -0.2719
> PHE 35 -0.2719
> ILE 36 -0.2719
> GLY 37 -0.2719
> TYR 38 -0.2719
> LYS 39 0.7253
> GLU 40 -1.2936
> ARG 41 0.7253
> GLN 43 -0.2719
> ASP 44 -1.2936
> VAL 45 -0.2719
> ASP 46 -1.2936
> GLN 47 -0.2719
> ARG 48 0.7253
> GLU 49 -1.2936
> ALA 50 -0.2719
> LEU 52 -0.2719
> ASN 53 -0.2719
> ASN 54 -0.2719
> PHE 55 -0.2719
> SER 56 -0.6994
> VAL 57 -0.2719
> ALA 58 -0.2719
> GLN 59 -0.2719
> CYS 60 -1.2719
> GLN 61 -0.2719
> LEU 62 -0.2719
> MET 63 -0.2719
> LYS 64 0.7253
> THR 65 -0.2719
> GLU 66 -1.2936
> ARG 67 0.7253
> ARG 69 0.7253
> ASN 71 -0.2719
> THR 72 -0.2719
> PHE 73 -0.2719
> ILE 74 -0.2719
> ILE 75 -0.2719
> ARG 76 0.7253
> CYS 77 -1.2719
> LEU 78 -0.2719
> GLN 79 -0.2719
> TRP 80 -0.2719
> THR 81 -0.2719
> THR 82 -0.2719
> VAL 83 -0.2719
> ILE 84 -0.2719
> GLU 85 -1.2936
> ARG 86 0.7253
> THR 87 -0.2719
> PHE 88 -0.2719
> HIS 89 -0.2719
> VAL 90 -0.2719
> GLU 91 -1.2936
> THR 92 -0.2719
> GLU 94 -1.2936
> GLU 95 -1.2936
> ARG 96 0.7253
> GLU 97 -1.2936
> GLU 98 -1.2936
> TRP 99 -0.2719
> THR 100 -0.2719
> THR 101 -0.2719
> ALA 102 -0.2719
> ILE 103 -0.2719
> GLN 104 -0.2719
> THR 105 -0.2719
> VAL 106 -0.2719
> ALA 107 -0.2719
> ASP 108 -1.2936
> GLY 109 -0.2719
> LEU 110 -0.2719
> LYS 111 0.7253
> LYS 112 0.7253
> GLN 113 -0.2719
> GLU 114 -1.2936
> GLU 115 -1.2936
> GLU 116 -1.2936
> GLU 117 -1.2936
> MET 118 -0.2719
> ASP 119 -1.2936
> PHE 120 -0.2719
> ARG 121 0.7253
> SER 122 -0.6994
> GLY 123 -0.2719
> SER 124 -0.6994
> SER 126 -0.6994
> ASP 127 -1.2936
> ASN 128 -0.2719
> SER 129 -0.6994
> GLY 130 -0.2719
> ALA 131 -0.2719
> GLU 132 -1.2936
> GLU 133 -1.2936
> MET 134 -0.2719
> GLU 135 -1.2936
> VAL 136 -0.2719
> SER 137 -0.6994
> LEU 138 -0.2719
> ALA 139 -0.2719
> LYS 140 0.7253
> LYS 142 0.7253
> HIS 143 -0.2719
> ARG 144 0.7253
> VAL 145 -0.2719
> THR 146 -0.2719
> MET 147 -0.2719
> ASN 148 -0.2719
> GLU 149 -1.2936
> PHE 150 -0.2719
> GLU 151 -1.2936
> TYR 152 -0.2719
> LEU 153 -0.2719
> LYS 154 0.7253
> LEU 155 -0.2719
> LEU 156 -0.2719
> GLY 157 -0.2719
> LYS 158 0.7253
> GLY 159 -0.2719
> THR 160 -0.2719
> PHE 161 -0.2719
> GLY 162 -0.2719
> LYS 163 0.7253
> VAL 164 -0.2719
> ILE 165 -0.2719
> LEU 166 -0.2719
> VAL 167 -0.2719
> LYS 168 0.7253
> GLU 169 -1.2936
> LYS 170 0.7253
> ALA 171 -0.2719
> THR 172 -0.2719
> GLY 173 -0.2719
> ARG 174 0.7253
> TYR 175 -0.2719
> TYR 176 -0.2719
> ALA 177 -0.2719
> MET 178 -0.2719
> LYS 179 0.7253
> ILE 180 -0.2719
> LEU 181 -0.2719
> LYS 182 0.7253
> LYS 183 0.7253
> GLU 184 -1.2936
> VAL 185 -0.2719
> ILE 186 -0.2719
> VAL 187 -0.2719
> ALA 188 -0.2719
> LYS 189 0.7253
> ASP 190 -1.2936
> GLU 191 -1.2936
> VAL 192 -0.2719
> ALA 193 -0.2719
> HIS 194 -0.2719
> THR 195 -0.2719
> LEU 196 -0.2719
> THR 197 -0.2719
> GLU 198 -1.2936
> ASN 199 -0.2719
> ARG 200 0.7253
> VAL 201 -0.2719
> LEU 202 -0.2719
> GLN 203 -0.2719
> ASN 204 -0.2719
> SER 205 -0.6994
> ARG 206 0.7253
> HIS 207 -0.2719
> PHE 209 -0.2719
> LEU 210 -0.2719
> THR 211 -0.2719
> ALA 212 -0.2719
> LEU 213 -0.2719
> LYS 214 0.7253
> TYR 215 -0.2719
> SER 216 -0.6994
> PHE 217 -0.2719
> GLN 218 -0.2719
> THR 219 -0.2719
> HIS 220 -0.2719
> ASP 221 -1.2936
> ARG 222 0.7253
> LEU 223 -0.2719
> CYS 224 -1.2719
> PHE 225 -0.2719
> VAL 226 -0.2719
> MET 227 -0.2719
> GLU 228 -1.2936
> TYR 229 -0.2719
> ALA 230 -0.2719
> ASN 231 -0.2719
> GLY 232 -0.2719
> GLY 233 -0.2719
> GLU 234 -1.2936
> LEU 235 -0.2719
> PHE 236 -0.2719
> PHE 237 -0.2719
> HIS 238 -0.2719
> LEU 239 -0.2719
> SER 240 -0.6994
> ARG 241 0.7253
> GLU 242 -1.2936
> ARG 243 0.7253
> VAL 244 -0.2719
> PHE 245 -0.2719
> SER 246 -0.6994
> GLU 247 -1.2936
> ASP 248 -1.2936
> ARG 249 0.7253
> ALA 250 -0.2719
> ARG 251 0.7253
> PHE 252 -0.2719
> TYR 253 -0.2719
> GLY 254 -0.2719
> ALA 255 -0.2719
> GLU 256 -1.2936
> ILE 257 -0.2719
> VAL 258 -0.2719
> SER 259 -0.6994
> ALA 260 -0.2719
> LEU 261 -0.2719
> ASP 262 -1.2936
> TYR 263 -0.2719
> LEU 264 -0.2719
> HIS 265 -0.2719
> SER 266 -0.6994
> GLU 267 -1.2936
> LYS 268 0.7253
> ASN 269 -0.2719
> VAL 270 -0.2719
> VAL 271 -0.2719
> TYR 272 -0.2719
> ARG 273 0.7253
> ASP 274 -1.2936
> LEU 275 -0.2719
> LYS 276 0.7253
> LEU 277 -0.2719
> GLU 278 -1.2936
> ASN 279 -0.2719
> LEU 280 -0.2719
> MET 281 -0.2719
> LEU 282 -0.2719
> ASP 283 -1.2936
> LYS 284 0.7253
> ASP 285 -1.2936
> GLY 286 -0.2719
> HIS 287 -0.2719
> ILE 288 -0.2719
> LYS 289 0.7253
> ILE 290 -0.2719
> THR 291 -0.2719
> ASP 292 -1.2936
> PHE 293 -0.2719
> GLY 294 -0.2719
> LEU 295 -0.2719
> CYS 296 -1.2719
> LYS 297 0.7253
> GLU 298 -1.2936
> GLY 299 -0.2719
> ILE 300 -0.2719
> LYS 301 0.7253
> ASP 302 -1.2936
> GLY 303 -0.2719
> ALA 304 -0.2719
> THR 305 -0.2719
> MET 306 -0.2719
> LYS 307 0.7253
> THR 308 -0.2719
> PHE 309 -0.2719
> CYS 310 -1.2719
> GLY 311 -0.2719
> THR 312 -0.2719
> GLU 314 -1.2936
> TYR 315 -0.2719
> LEU 316 -0.2719
> ALA 317 -0.2719
> GLU 319 -1.2936
> VAL 320 -0.2719
> LEU 321 -0.2719
> GLU 322 -1.2936
> ASP 323 -1.2936
> ASN 324 -0.2719
> ASP 325 -1.2936
> TYR 326 -0.2719
> GLY 327 -0.2719
> ARG 328 0.7253
> ALA 329 -0.2719
> VAL 330 -0.2719
> ASP 331 -1.2936
> TRP 332 -0.2719
> TRP 333 -0.2719
> GLY 334 -0.2719
> LEU 335 -0.2719
> GLY 336 -0.2719
> VAL 337 -0.2719
> VAL 338 -0.2719
> MET 339 -0.2719
> TYR 340 -0.2719
> GLU 341 -1.2936
> MET 342 -0.2719
> MET 343 -0.2719
> CYS 344 -1.2719
> GLY 345 -0.2719
> ARG 346 0.7253
> LEU 347 -0.2719
> PHE 349 -0.2719
> TYR 350 -0.2719
> ASN 351 -0.2719
> GLN 352 -0.2719
> ASP 353 -1.2936
> HIS 354 -0.2719
> GLU 355 -1.2936
> LYS 356 0.7253
> LEU 357 -0.2719
> PHE 358 -0.2719
> GLU 359 -1.2936
> LEU 360 -0.2719
> ILE 361 -0.2719
> LEU 362 -0.2719
> MET 363 -0.2719
> GLU 364 -1.2936
> GLU 365 -1.2936
> ILE 366 -0.2719
> ARG 367 0.7253
> PHE 368 -0.2719
> ARG 370 0.7253
> THR 371 -0.2719
> LEU 372 -0.2719
> GLY 373 -0.2719
> GLU 375 -1.2936
> ALA 376 -0.2719
> LYS 377 0.7253
> SER 378 -0.6994
> LEU 379 -0.2719
> LEU 380 -0.2719
> SER 381 -0.6994
> GLY 382 -0.2719
> LEU 383 -0.2719
> LEU 384 -0.2719
> LYS 385 0.7253
> LYS 386 0.7253
> ASP 387 -1.2936
> LYS 389 0.7253
> GLN 390 -0.2719
> ARG 391 0.7253
> LEU 392 -0.2719
> GLY 393 -0.2719
> GLY 394 -0.2719
> GLY 395 -0.2719
> SER 396 -0.6994
> GLU 397 -1.2936
> ASP 398 -1.2936
> ALA 399 -0.2719
> LYS 400 0.7253
> GLU 401 -1.2936
> ILE 402 -0.2719
> MET 403 -0.2719
> GLN 404 -0.2719
> HIS 405 -0.2719
> ARG 406 0.7253
> PHE 407 -0.2719
> PHE 408 -0.2719
> ALA 409 -0.2719
> GLY 410 -0.2719
> ILE 411 -0.2719
> VAL 412 -0.2719
> TRP 413 -0.2719
> GLN 414 -0.2719
> HIS 415 -0.2719
> VAL 416 -0.2719
> TYR 417 -0.2719
> GLU 418 -1.2936
> LYS 419 0.7253
> LYS 420 0.7253
> LEU 421 -0.2719
> SER 422 -0.6994
> PHE 425 -0.2719
> LYS 426 0.7253
> GLN 428 -0.2719
> VAL 429 -0.2719
> THR 430 -0.2719
> SER 431 -0.6994
> GLU 432 -1.2936
> THR 433 -0.2719
> ASP 434 -1.2936
> THR 435 -0.2719
> ARG 436 0.7253
> TYR 437 -0.2719
> PHE 438 -0.2719
> ASP 439 -1.2936
> GLU 440 -1.2936
> GLU 441 -1.2936
> PHE 442 -0.2719
> THR 443 -0.2719
> ALA 444 -0.2719
> GLN 445 -0.2719
> MET 446 -0.2719
> ILE 447 -0.2719
> THR 448 -0.2719
> ILE 449 -0.2719
> THR 450 -0.2719
> ASP 453 -1.2936
> GLN 454 -0.2719
> ASP 455 -1.2936
> ASP 456 -1.2936
> SER 457 -0.6994
> MET 458 -0.2719
> GLU 459 -1.2936
> CYS 460 -1.2719
> VAL 461 -0.2719
> ASP 462 -1.2936
> SER 463 -0.6994
> GLU 464 -1.2936
> ARG 465 0.7253
> ARG 466 0.7253
> HIS 468 -0.2719
> PHE 469 -0.2719
> GLN 471 -0.2719
> PHE 472 -0.2719
> SER 473 -0.6994
> TYR 474 -0.2719
> SER 475 -0.6994
> ALA 476 -0.2719
> SER 477 -0.6994
> GLY 478 -0.2719
> THR 479 -0.2719
> ALA 480 0.296
> Correct charges are unknown for 23 non-standard atom names in otherwise standard residues
>
> Charges of 0.0 were assigned to the unknown atoms
>
> 1 model(s) had non-integral total charge
> Details in reply log
>
>
>
> _______________________________________________
> Chimera-users mailing list -- chimera-users@cgl.ucsf.edu
> To unsubscribe send an email to chimera-users-leave@cgl.ucsf.edu
> Archives:
https://emea01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmail.cgl.ucsf.edu%2Fmailman%2Farchives%2Flist%2Fchimera-users%40cgl.ucsf.edu%2F&data=05%7C02%7C%7C0891df646ee140fe82a408dd40b54232%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C638737869429023303%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=KMLKNTZKrYKMLU552UqLzmRs0iBpxQwARtsjekkMuNI%3D&reserved=0