PROCHECK log file
Program clean
CLEAN - Clean-up program
------------------------
Clean-up program CLEAN - Written by David Keith Smith, 1989.
Amended by Roman Laskowski, 1992.
Enter filename containing coordinates of structure
(for file containing ensemble of NMR structures enter @filename;
for set of separate PDB files to be processed, enter %filelist,
where filelist contains a list of PDB files to be cleaned up)
"PLP": unknown amino acid code
"HOH": unknown amino acid code
"PLP": unknown amino acid code
"HOH": unknown amino acid code
Chain break between 401 (A 410 ) and 402 (B 3 )
Average value of CA-N-C-CB angle is 32.86
Standard deviation is 3.19
Total number of residues changed and total number of residues:
ALA 0 72
CYS 0 10
ASP 0 40
GLU 0 46
PHE 0 32
GLY 0 60
HIS 0 18
ILE 0 48
LYS 0 56
LEU 0 64
MET 0 26
ASN 0 34
PRO 0 34
GLN 0 30
ARG 0 48
SER 0 58
THR 0 34
VAL 0 48
TRP 0 14
TYR 0 30
* Program completed
Program secstr
SECSTR - Secondary structure assignment
---------------------------------------
Secondary structure calculation program - copyright by David Keith Smith, 1989
Amended by R A Laskowski, 1992
Enter filename containing coordinates of structure
(for file containing ensemble of NMR structures enter @filename;
for set of separate PDB files to be processed, enter %filelist,
where filelist contains a list of PDB files to be cleaned up)
PLP unknown amino acid code
HOH unknown amino acid code
PLP unknown amino acid code
HOH unknown amino acid code
chain break between 401(A 410 ) and 402(B 3 )
third (+) Hbond (N-C) 157 154 energy -0.52 abandoned
third (+) Hbond (N-C) 288 283 energy -1.09 abandoned
third (+) Hbond (N-C) 462 459 energy -0.55 abandoned
third (+) Hbond (N-C) 689 684 energy -0.97 abandoned
third (+) Hbond (N-C) 771 766 energy -0.66 abandoned
number of hydrogen bonds is 576
* Program completed
Program nb
Check of non-bonded contacts
----------------------------
Neighbouring Contact Locator - By David Jones, August 1990
Program is configured for 50000 atoms and 10000 residues.
Enter the name of original coordinates file
Input file name pdb8aat.new
Output file name pdb8aat.nb
Processing : pdb8aat.new
Residue 1 is SER A 3-
Residue 2 is SER A 4-
Residue 3 is TRP A 5-
Residue 4 is TRP A 6-
Residue 5 is SER A 7-
Residue 6 is HIS A 8-
Residue 7 is VAL A 9-
Residue 8 is GLU A 10-
Residue 9 is MET A 11-
Residue 10 is GLY A 12-
Residue 11 is PRO A 13-
Residue 12 is PRO A 14-
Residue 13 is ASP A 15-
Residue 14 is PRO A 16-
Residue 15 is ILE A 17-
Residue 16 is LEU A 18-
Residue 17 is GLY A 19-
Residue 18 is VAL A 20-
Residue 19 is THR A 21-
Residue 20 is GLU A 22-
Residue 21 is ALA A 23-
Residue 22 is PHE A 24-
Residue 23 is LYS A 25-
Residue 24 is ARG A 26-
Residue 25 is ASP A 27-
Residue 26 is THR A 28-
Residue 27 is ASN A 29-
Residue 28 is SER A 30-
Residue 29 is LYS A 31-
Residue 30 is LYS A 32-
Residue 31 is MET A 33-
Residue 32 is ASN A 34-
Residue 33 is LEU A 35-
Residue 34 is GLY A 36-
Residue 35 is VAL A 37-
Residue 36 is GLY A 38-
Residue 37 is ALA A 39-
Residue 38 is TYR A 40-
Residue 39 is ARG A 41-
Residue 40 is ASP A 42-
Residue 41 is ASP A 43-
Residue 42 is ASN A 44-
Residue 43 is GLY A 45-
Residue 44 is LYS A 46-
Residue 45 is PRO A 47-
Residue 46 is TYR A 48-
Residue 47 is VAL A 49-
Residue 48 is LEU A 50-
Residue 49 is ASN A 51-
Residue 50 is CYS A 52-
Residue 51 is VAL A 53-
Residue 52 is ARG A 54-
Residue 53 is LYS A 55-
Residue 54 is ALA A 56-
Residue 55 is GLU A 57-
Residue 56 is ALA A 58-
Residue 57 is MET A 59-
Residue 58 is ILE A 60-
Residue 59 is ALA A 61-
Residue 60 is ALA A 62-
Residue 61 is LYS A 63-
Residue 62 is LYS A 64-
Residue 63 is MET A 66-
Residue 64 is ASP A 67-
Residue 65 is LYS A 68-
Residue 66 is GLU A 69-
Residue 67 is TYR A 70-
Residue 68 is LEU A 71-
Residue 69 is PRO A 72-
Residue 70 is ILE A 73-
Residue 71 is ALA A 74-
Residue 72 is GLY A 75-
Residue 73 is LEU A 76-
Residue 74 is ALA A 77-
Residue 75 is ASP A 78-
Residue 76 is PHE A 79-
Residue 77 is THR A 80-
Residue 78 is ARG A 81-
Residue 79 is ALA A 82-
Residue 80 is SER A 83-
Residue 81 is ALA A 84-
Residue 82 is GLU A 85-
Residue 83 is LEU A 86-
Residue 84 is ALA A 87-
Residue 85 is LEU A 88-
Residue 86 is GLY A 89-
Residue 87 is GLU A 90-
Residue 88 is ASN A 91-
Residue 89 is SER A 92-
Residue 90 is GLU A 93-
Residue 91 is ALA A 94-
Residue 92 is PHE A 95-
Residue 93 is LYS A 96-
Residue 94 is SER A 97-
Residue 95 is GLY A 98-
Residue 96 is ARG A 99-
Residue 97 is TYR A 100-
Residue 98 is VAL A 101-
Residue 99 is THR A 102-
Residue 100 is VAL A 103-
Residue 101 is GLN A 104-
Residue 102 is GLY A 105-
Residue 103 is ILE A 106-
Residue 104 is SER A 107-
Residue 105 is GLY A 108-
Residue 106 is THR A 109-
Residue 107 is GLY A 110-
Residue 108 is SER A 111-
Residue 109 is LEU A 112-
Residue 110 is ARG A 113-
Residue 111 is VAL A 114-
Residue 112 is GLY A 115-
Residue 113 is ALA A 116-
Residue 114 is ASN A 117-
Residue 115 is PHE A 118-
Residue 116 is LEU A 119-
Residue 117 is GLN A 120-
Residue 118 is ARG A 121-
Residue 119 is PHE A 122-
Residue 120 is PHE A 123-
Residue 121 is LYS A 124-
Residue 122 is PHE A 125-
Residue 123 is SER A 126-
Residue 124 is ARG A 129-
Residue 125 is ASP A 130-
Residue 126 is VAL A 133-
Residue 127 is TYR A 134-
Residue 128 is LEU A 135-
Residue 129 is PRO A 136-
Residue 130 is LYS A 137-
Residue 131 is PRO A 138-
Residue 132 is SER A 139-
Residue 133 is TRP A 140-
Residue 134 is GLY A 141-
Residue 135 is ASN A 142-
Residue 136 is HIS A 143-
Residue 137 is THR A 144-
Residue 138 is PRO A 145-
Residue 139 is ILE A 146-
Residue 140 is PHE A 147-
Residue 141 is ARG A 148-
Residue 142 is ASP A 149-
Residue 143 is ALA A 150-
Residue 144 is GLY A 151-
Residue 145 is LEU A 152-
Residue 146 is GLN A 154-
Residue 147 is LEU A 155-
Residue 148 is GLN A 156-
Residue 149 is ALA A 157-
Residue 150 is TYR A 158-
Residue 151 is ARG A 159-
Residue 152 is TYR A 160-
Residue 153 is TYR A 161-
Residue 154 is ASP A 162-
Residue 155 is PRO A 163-
Residue 156 is LYS A 164-
Residue 157 is THR A 165-
Residue 158 is CYS A 166-
Residue 159 is SER A 167-
Residue 160 is LEU A 168-
Residue 161 is ASP A 169-
Residue 162 is PHE A 170-
Residue 163 is THR A 171-
Residue 164 is GLY A 172-
Residue 165 is ALA A 173-
Residue 166 is MET A 174-
Residue 167 is GLU A 175-
Residue 168 is ASP A 176-
Residue 169 is ILE A 177-
Residue 170 is SER A 178-
Residue 171 is LYS A 179-
Residue 172 is ILE A 180-
Residue 173 is PRO A 181-
Residue 174 is GLU A 182-
Residue 175 is LYS A 183-
Residue 176 is SER A 184-
Residue 177 is ILE A 185-
Residue 178 is ILE A 186-
Residue 179 is LEU A 187-
Residue 180 is LEU A 188-
Residue 181 is HIS A 189-
Residue 182 is ALA A 190-
Residue 183 is CYS A 191-
Residue 184 is ALA A 192-
Residue 185 is HIS A 193-
Residue 186 is ASN A 194-
Residue 187 is PRO A 195-
Residue 188 is THR A 196-
Residue 189 is GLY A 197-
Residue 190 is VAL A 198-
Residue 191 is ASP A 199-
Residue 192 is PRO A 200-
Residue 193 is ARG A 201-
Residue 194 is GLN A 202-
Residue 195 is GLU A 203-
Residue 196 is GLN A 204-
Residue 197 is TRP A 205-
Residue 198 is LYS A 206-
Residue 199 is GLU A 207-
Residue 200 is LEU A 208-
Residue 201 is ALA A 209-
Residue 202 is SER A 210-
Residue 203 is VAL A 211-
Residue 204 is VAL A 212-
Residue 205 is LYS A 213-
Residue 206 is LYS A 214-
Residue 207 is ARG A 215-
Residue 208 is ASN A 216-
Residue 209 is LEU A 217-
Residue 210 is LEU A 218-
Residue 211 is ALA A 219-
Residue 212 is TYR A 220-
Residue 213 is PHE A 221-
Residue 214 is ASP A 222-
Residue 215 is MET A 223-
Residue 216 is ALA A 224-
Residue 217 is TYR A 225-
Residue 218 is GLN A 226-
Residue 219 is GLY A 227-
Residue 220 is PHE A 228-
Residue 221 is ALA A 229-
Residue 222 is SER A 230-
Residue 223 is GLY A 231-
Residue 224 is ASP A 232-
Residue 225 is ILE A 233-
Residue 226 is ASN A 234-
Residue 227 is ARG A 235-
Residue 228 is ASP A 236-
Residue 229 is ALA A 237-
Residue 230 is TRP A 238-
Residue 231 is ALA A 239-
Residue 232 is LEU A 240-
Residue 233 is ARG A 241-
Residue 234 is HIS A 242-
Residue 235 is PHE A 243-
Residue 236 is ILE A 244-
Residue 237 is GLU A 245-
Residue 238 is GLN A 246-
Residue 239 is GLY A 247-
Residue 240 is ILE A 248-
Residue 241 is ASP A 249-
Residue 242 is VAL A 250-
Residue 243 is VAL A 251-
Residue 244 is LEU A 252-
Residue 245 is SER A 253-
Residue 246 is GLN A 254-
Residue 247 is SER A 255-
Residue 248 is TYR A 256-
Residue 249 is ALA A 257-
Residue 250 is LYS A 258-
Residue 251 is ASN A 259-
Residue 252 is MET A 260-
Residue 253 is GLY A 261-
Residue 254 is LEU A 262-
Residue 255 is TYR A 263-
Residue 256 is GLY A 264-
Residue 257 is GLU A 265-
Residue 258 is ARG A 266-
Residue 259 is ALA A 267-
Residue 260 is GLY A 268-
Residue 261 is ALA A 269-
Residue 262 is PHE A 270-
Residue 263 is THR A 271-
Residue 264 is VAL A 272-
Residue 265 is ILE A 273-
Residue 266 is CYS A 274-
Residue 267 is ARG A 275-
Residue 268 is ASP A 276-
Residue 269 is ALA A 277-
Residue 270 is GLU A 278-
Residue 271 is GLU A 279-
Residue 272 is ALA A 280-
Residue 273 is LYS A 281-
Residue 274 is ARG A 282-
Residue 275 is VAL A 283-
Residue 276 is GLU A 284-
Residue 277 is SER A 285-
Residue 278 is GLN A 286-
Residue 279 is LEU A 287-
Residue 280 is LYS A 288-
Residue 281 is ILE A 289-
Residue 282 is LEU A 290-
Residue 283 is ILE A 291-
Residue 284 is ARG A 292-
Residue 285 is PRO A 293-
Residue 286 is MET A 294-
Residue 287 is TYR A 295-
Residue 288 is SER A 296-
Residue 289 is ASN A 297-
Residue 290 is PRO A 298-
Residue 291 is PRO A 299-
Residue 292 is MET A 300-
Residue 293 is ASN A 301-
Residue 294 is GLY A 302-
Residue 295 is ALA A 303-
Residue 296 is ARG A 304-
Residue 297 is ILE A 305-
Residue 298 is ALA A 306-
Residue 299 is SER A 307-
Residue 300 is LEU A 308-
Residue 301 is ILE A 309-
Residue 302 is LEU A 310-
Residue 303 is ASN A 311-
Residue 304 is THR A 312-
Residue 305 is PRO A 313-
Residue 306 is GLU A 314-
Residue 307 is LEU A 315-
Residue 308 is ARG A 316-
Residue 309 is LYS A 317-
Residue 310 is GLU A 318-
Residue 311 is TRP A 319-
Residue 312 is LEU A 320-
Residue 313 is VAL A 321-
Residue 314 is GLU A 322-
Residue 315 is VAL A 323-
Residue 316 is LYS A 324-
Residue 317 is GLY A 325-
Residue 318 is MET A 326-
Residue 319 is ALA A 327-
Residue 320 is ASP A 328-
Residue 321 is ARG A 329-
Residue 322 is ILE A 330-
Residue 323 is ILE A 331-
Residue 324 is SER A 332-
Residue 325 is MET A 333-
Residue 326 is ARG A 334-
Residue 327 is THR A 335-
Residue 328 is GLN A 336-
Residue 329 is LEU A 337-
Residue 330 is VAL A 338-
Residue 331 is SER A 339-
Residue 332 is ASN A 340-
Residue 333 is LEU A 341-
Residue 334 is LYS A 342-
Residue 335 is LYS A 343-
Residue 336 is GLU A 344-
Residue 337 is GLY A 345-
Residue 338 is SER A 346-
Residue 339 is SER A 347-
Residue 340 is HIS A 348-
Residue 341 is ASN A 349-
Residue 342 is TRP A 350-
Residue 343 is GLN A 351-
Residue 344 is HIS A 352-
Residue 345 is ILE A 353-
Residue 346 is THR A 354-
Residue 347 is ASP A 355-
Residue 348 is GLN A 356-
Residue 349 is ILE A 357-
Residue 350 is GLY A 358-
Residue 351 is MET A 359-
Residue 352 is PHE A 360-
Residue 353 is CYS A 361-
Residue 354 is PHE A 362-
Residue 355 is THR A 363-
Residue 356 is GLY A 364-
Residue 357 is LEU A 365-
Residue 358 is LYS A 366-
Residue 359 is PRO A 367-
Residue 360 is GLU A 368-
Residue 361 is GLN A 369-
Residue 362 is VAL A 370-
Residue 363 is GLU A 371-
Residue 364 is ARG A 372-
Residue 365 is LEU A 373-
Residue 366 is THR A 374-
Residue 367 is LYS A 375-
Residue 368 is GLU A 376-
Residue 369 is PHE A 377-
Residue 370 is SER A 378-
Residue 371 is ILE A 379-
Residue 372 is TYR A 380-
Residue 373 is MET A 381-
Residue 374 is THR A 382-
Residue 375 is LYS A 383-
Residue 376 is ASP A 384-
Residue 377 is GLY A 385-
Residue 378 is ARG A 386-
Residue 379 is ILE A 387-
Residue 380 is SER A 388-
Residue 381 is VAL A 389-
Residue 382 is ALA A 390-
Residue 383 is GLY A 391-
Residue 384 is VAL A 392-
Residue 385 is ALA A 393-
Residue 386 is SER A 394-
Residue 387 is SER A 395-
Residue 388 is ASN A 396-
Residue 389 is VAL A 397-
Residue 390 is GLY A 398-
Residue 391 is TYR A 399-
Residue 392 is LEU A 400-
Residue 393 is ALA A 401-
Residue 394 is HIS A 402-
Residue 395 is ALA A 403-
Residue 396 is ILE A 404-
Residue 397 is HIS A 405-
Residue 398 is GLN A 406-
Residue 399 is VAL A 408-
Residue 400 is THR A 409-
Residue 401 is LYS A 410-
Residue 402 is PLP A 258-
Residue 403 is HOH A 1-
Residue 404 is HOH A 2-
Residue 405 is HOH A 3-
Residue 406 is HOH A 4-
Residue 407 is HOH A 5-
Residue 408 is HOH A 6-
Residue 409 is HOH A 7-
Residue 410 is HOH A 8-
Residue 411 is HOH A 9-
Residue 412 is HOH A 10-
Residue 413 is HOH A 11-
Residue 414 is HOH A 12-
Residue 415 is HOH A 13-
Residue 416 is HOH A 14-
Residue 417 is HOH A 15-
Residue 418 is HOH A 16-
Residue 419 is HOH A 17-
Residue 420 is HOH A 18-
Residue 421 is HOH A 19-
Residue 422 is HOH A 20-
Residue 423 is HOH A 21-
Residue 424 is HOH A 22-
Residue 425 is HOH A 23-
Residue 426 is HOH A 24-
Residue 427 is HOH A 25-
Residue 428 is HOH A 26-
Residue 429 is HOH A 27-
Residue 430 is HOH A 28-
Residue 431 is HOH A 29-
Residue 432 is HOH A 30-
Residue 433 is HOH A 31-
Residue 434 is HOH A 32-
Residue 435 is HOH A 33-
Residue 436 is HOH A 34-
Residue 437 is HOH A 35-
Residue 438 is HOH A 36-
Residue 439 is HOH A 37-
Residue 440 is HOH A 38-
Residue 441 is HOH A 39-
Residue 442 is HOH A 40-
Residue 443 is HOH A 41-
Residue 444 is HOH A 42-
Residue 445 is HOH A 43-
Residue 446 is HOH A 44-
Residue 447 is HOH A 45-
Residue 448 is HOH A 46-
Residue 449 is HOH A 47-
Residue 450 is HOH A 48-
Residue 451 is HOH A 49-
Residue 452 is HOH A 50-
Residue 453 is HOH A 51-
Residue 454 is HOH A 52-
Residue 455 is HOH A 53-
Residue 456 is HOH A 54-
Residue 457 is HOH A 55-
Residue 458 is HOH A 56-
Residue 459 is HOH A 57-
Residue 460 is HOH A 58-
Residue 461 is HOH A 59-
Residue 462 is HOH A 60-
Residue 463 is HOH A 61-
Residue 464 is HOH A 62-
Residue 465 is HOH A 63-
Residue 466 is HOH A 64-
Residue 467 is HOH A 65-
Residue 468 is HOH A 66-
Residue 469 is HOH A 67-
Residue 470 is HOH A 68-
Residue 471 is HOH A 69-
Residue 472 is HOH A 70-
Residue 473 is HOH A 71-
Residue 474 is HOH A 72-
Residue 475 is HOH A 73-
Residue 476 is HOH A 74-
Residue 477 is HOH A 75-
Residue 478 is HOH A 76-
Residue 479 is HOH A 77-
Residue 480 is HOH A 78-
Residue 481 is HOH A 79-
Residue 482 is HOH A 80-
Residue 483 is HOH A 81-
Residue 484 is HOH A 82-
Residue 485 is HOH A 83-
Residue 486 is HOH A 84-
Residue 487 is HOH A 85-
Residue 488 is HOH A 86-
Residue 489 is HOH A 87-
Residue 490 is HOH A 88-
Residue 491 is HOH A 89-
Residue 492 is HOH A 90-
Residue 493 is HOH A 91-
Residue 494 is HOH A 92-
Residue 495 is HOH A 93-
Residue 496 is HOH A 94-
Residue 497 is HOH A 95-
Residue 498 is HOH A 96-
Residue 499 is HOH A 97-
Residue 500 is HOH A 98-
Residue 501 is HOH A 99-
Residue 502 is HOH A 100-
Residue 503 is HOH A 101-
Residue 504 is HOH A 102-
Residue 505 is HOH A 103-
Residue 506 is HOH A 104-
Residue 507 is HOH A 105-
Residue 508 is HOH A 106-
Residue 509 is HOH A 107-
Residue 510 is HOH A 108-
Residue 511 is HOH A 109-
Residue 512 is HOH A 110-
Residue 513 is HOH A 111-
Residue 514 is HOH A 112-
Residue 515 is HOH A 113-
Residue 516 is HOH A 114-
Residue 517 is HOH A 115-
Residue 518 is HOH A 116-
Residue 519 is HOH A 117-
Residue 520 is HOH A 118-
Residue 521 is HOH A 119-
Residue 522 is HOH A 120-
Residue 523 is HOH A 121-
Residue 524 is HOH A 122-
Residue 525 is HOH A 123-
Residue 526 is HOH A 124-
Residue 527 is HOH A 125-
Residue 528 is HOH A 126-
Residue 529 is HOH A 127-
Residue 530 is HOH A 128-
Residue 531 is HOH A 129-
Residue 532 is HOH A 130-
Residue 533 is HOH A 131-
Residue 534 is HOH A 132-
Residue 535 is HOH A 133-
Residue 536 is HOH A 134-
Residue 537 is HOH A 135-
Residue 538 is HOH A 136-
Residue 539 is HOH A 137-
Residue 540 is HOH A 138-
Residue 541 is HOH A 139-
Residue 542 is HOH A 140-
Residue 543 is HOH A 141-
Residue 544 is HOH A 142-
Residue 545 is HOH A 143-
Residue 546 is HOH A 144-
Residue 547 is HOH A 145-
Residue 548 is HOH A 146-
Residue 549 is HOH A 147-
Residue 550 is HOH A 148-
Residue 551 is HOH A 149-
Residue 552 is HOH A 150-
Residue 553 is HOH A 151-
Residue 554 is HOH A 152-
Residue 555 is HOH A 153-
Residue 556 is HOH A 154-
Residue 557 is HOH A 155-
Residue 558 is HOH A 156-
Residue 559 is HOH A 157-
Residue 560 is HOH A 158-
Residue 561 is HOH A 159-
Residue 562 is HOH A 160-
Residue 563 is HOH A 161-
Residue 564 is HOH A 162-
Residue 565 is HOH A 163-
Residue 566 is HOH A 164-
Residue 567 is HOH A 165-
Residue 568 is HOH A 166-
Residue 569 is HOH A 167-
Residue 570 is HOH A 168-
Residue 571 is HOH A 169-
Residue 572 is HOH A 170-
Residue 573 is HOH A 171-
Residue 574 is HOH A 172-
Residue 575 is HOH A 173-
Residue 576 is HOH A 174-
Residue 577 is HOH A 175-
Residue 578 is HOH A 176-
Residue 579 is HOH A 177-
Residue 580 is HOH A 178-
Residue 581 is HOH A 179-
Residue 582 is HOH A 180-
Residue 583 is HOH A 181-
Residue 584 is HOH A 182-
Residue 585 is HOH A 183-
Residue 586 is HOH A 184-
Residue 587 is HOH A 185-
Residue 588 is HOH A 186-
Residue 589 is HOH A 187-
Residue 590 is HOH A 188-
Residue 591 is HOH A 189-
Residue 592 is HOH A 190-
Residue 593 is HOH A 191-
Residue 594 is HOH A 192-
Residue 595 is HOH A 193-
Residue 596 is HOH A 195-
Residue 597 is HOH A 197-
Residue 598 is HOH A 198-
Residue 599 is HOH A 200-
Residue 600 is HOH A 201-
Residue 601 is HOH A 202-
Residue 602 is HOH A 204-
Residue 603 is HOH A 207-
Residue 604 is HOH A 208-
Residue 605 is HOH A 209-
Residue 606 is HOH A 210-
Residue 607 is HOH A 214-
Residue 608 is HOH A 215-
Residue 609 is HOH A 221-
Residue 610 is HOH A 222-
Residue 611 is HOH A 223-
Residue 612 is HOH A 226-
Residue 613 is HOH A 230-
Residue 614 is HOH A 232-
Residue 615 is HOH A 235-
Residue 616 is HOH A 238-
Residue 617 is HOH A 239-
Residue 618 is HOH A 240-
Residue 619 is HOH A 244-
Residue 620 is HOH A 245-
Residue 621 is HOH A 246-
Residue 622 is HOH A 247-
Residue 623 is HOH A 250-
Residue 624 is HOH A 251-
Residue 625 is HOH A 252-
Residue 626 is HOH A 255-
Residue 627 is HOH A 259-
Residue 628 is HOH A 260-
Residue 629 is HOH A 263-
Residue 630 is HOH A 276-
Residue 631 is HOH A 281-
Residue 632 is HOH A 283-
Residue 633 is HOH A 285-
Residue 634 is HOH A 287-
Residue 635 is HOH A 292-
Residue 636 is HOH A 296-
Residue 637 is HOH A 297-
Residue 638 is HOH A 300-
Residue 639 is HOH A 301-
Residue 640 is HOH A 303-
Residue 641 is HOH A 304-
Residue 642 is HOH A 306-
Residue 643 is HOH A 308-
Residue 644 is HOH A 310-
Residue 645 is HOH A 311-
Residue 646 is HOH A 313-
Residue 647 is HOH A 315-
Residue 648 is HOH A 316-
Residue 649 is HOH A 322-
Residue 650 is HOH A 328-
Residue 651 is HOH A 329-
Residue 652 is HOH A 330-
Residue 653 is HOH A 331-
Residue 654 is HOH A 333-
Residue 655 is HOH A 334-
Residue 656 is HOH A 336-
Residue 657 is HOH A 338-
Residue 658 is HOH A 340-
Residue 659 is HOH A 342-
Residue 660 is HOH A 343-
Residue 661 is HOH A 344-
Residue 662 is HOH A 346-
Residue 663 is HOH A 347-
Residue 664 is HOH A 348-
Residue 665 is HOH A 350-
Residue 666 is HOH A 351-
Residue 667 is HOH A 360-
Residue 668 is HOH A 361-
Residue 669 is HOH A 362-
Residue 670 is HOH A 364-
Residue 671 is HOH A 365-
Residue 672 is HOH A 366-
Residue 673 is HOH A 367-
Residue 674 is HOH A 369-
Residue 675 is HOH A 374-
Residue 676 is HOH A 375-
Residue 677 is HOH A 376-
Residue 678 is HOH A 378-
Residue 679 is HOH A 380-
Residue 680 is HOH A 381-
Residue 681 is HOH A 383-
Residue 682 is HOH A 384-
Residue 683 is HOH A 386-
Residue 684 is HOH A 387-
Residue 685 is HOH A 388-
Residue 686 is HOH A 395-
Residue 687 is HOH A 396-
Residue 688 is HOH A 397-
Residue 689 is HOH A 398-
Residue 690 is HOH A 399-
Residue 691 is HOH A 400-
Residue 692 is HOH A 401-
Residue 693 is HOH A 403-
Residue 694 is HOH A 409-
Residue 695 is SER B 3-
Residue 696 is SER B 4-
Residue 697 is TRP B 5-
Residue 698 is TRP B 6-
Residue 699 is SER B 7-
Residue 700 is HIS B 8-
Residue 701 is VAL B 9-
Residue 702 is GLU B 10-
Residue 703 is MET B 11-
Residue 704 is GLY B 12-
Residue 705 is PRO B 13-
Residue 706 is PRO B 14-
Residue 707 is ASP B 15-
Residue 708 is PRO B 16-
Residue 709 is ILE B 17-
Residue 710 is LEU B 18-
Residue 711 is GLY B 19-
Residue 712 is VAL B 20-
Residue 713 is THR B 21-
Residue 714 is GLU B 22-
Residue 715 is ALA B 23-
Residue 716 is PHE B 24-
Residue 717 is LYS B 25-
Residue 718 is ARG B 26-
Residue 719 is ASP B 27-
Residue 720 is THR B 28-
Residue 721 is ASN B 29-
Residue 722 is SER B 30-
Residue 723 is LYS B 31-
Residue 724 is LYS B 32-
Residue 725 is MET B 33-
Residue 726 is ASN B 34-
Residue 727 is LEU B 35-
Residue 728 is GLY B 36-
Residue 729 is VAL B 37-
Residue 730 is GLY B 38-
Residue 731 is ALA B 39-
Residue 732 is TYR B 40-
Residue 733 is ARG B 41-
Residue 734 is ASP B 42-
Residue 735 is ASP B 43-
Residue 736 is ASN B 44-
Residue 737 is GLY B 45-
Residue 738 is LYS B 46-
Residue 739 is PRO B 47-
Residue 740 is TYR B 48-
Residue 741 is VAL B 49-
Residue 742 is LEU B 50-
Residue 743 is ASN B 51-
Residue 744 is CYS B 52-
Residue 745 is VAL B 53-
Residue 746 is ARG B 54-
Residue 747 is LYS B 55-
Residue 748 is ALA B 56-
Residue 749 is GLU B 57-
Residue 750 is ALA B 58-
Residue 751 is MET B 59-
Residue 752 is ILE B 60-
Residue 753 is ALA B 61-
Residue 754 is ALA B 62-
Residue 755 is LYS B 63-
Residue 756 is LYS B 64-
Residue 757 is MET B 66-
Residue 758 is ASP B 67-
Residue 759 is LYS B 68-
Residue 760 is GLU B 69-
Residue 761 is TYR B 70-
Residue 762 is LEU B 71-
Residue 763 is PRO B 72-
Residue 764 is ILE B 73-
Residue 765 is ALA B 74-
Residue 766 is GLY B 75-
Residue 767 is LEU B 76-
Residue 768 is ALA B 77-
Residue 769 is ASP B 78-
Residue 770 is PHE B 79-
Residue 771 is THR B 80-
Residue 772 is ARG B 81-
Residue 773 is ALA B 82-
Residue 774 is SER B 83-
Residue 775 is ALA B 84-
Residue 776 is GLU B 85-
Residue 777 is LEU B 86-
Residue 778 is ALA B 87-
Residue 779 is LEU B 88-
Residue 780 is GLY B 89-
Residue 781 is GLU B 90-
Residue 782 is ASN B 91-
Residue 783 is SER B 92-
Residue 784 is GLU B 93-
Residue 785 is ALA B 94-
Residue 786 is PHE B 95-
Residue 787 is LYS B 96-
Residue 788 is SER B 97-
Residue 789 is GLY B 98-
Residue 790 is ARG B 99-
Residue 791 is TYR B 100-
Residue 792 is VAL B 101-
Residue 793 is THR B 102-
Residue 794 is VAL B 103-
Residue 795 is GLN B 104-
Residue 796 is GLY B 105-
Residue 797 is ILE B 106-
Residue 798 is SER B 107-
Residue 799 is GLY B 108-
Residue 800 is THR B 109-
Residue 801 is GLY B 110-
Residue 802 is SER B 111-
Residue 803 is LEU B 112-
Residue 804 is ARG B 113-
Residue 805 is VAL B 114-
Residue 806 is GLY B 115-
Residue 807 is ALA B 116-
Residue 808 is ASN B 117-
Residue 809 is PHE B 118-
Residue 810 is LEU B 119-
Residue 811 is GLN B 120-
Residue 812 is ARG B 121-
Residue 813 is PHE B 122-
Residue 814 is PHE B 123-
Residue 815 is LYS B 124-
Residue 816 is PHE B 125-
Residue 817 is SER B 126-
Residue 818 is ARG B 129-
Residue 819 is ASP B 130-
Residue 820 is VAL B 133-
Residue 821 is TYR B 134-
Residue 822 is LEU B 135-
Residue 823 is PRO B 136-
Residue 824 is LYS B 137-
Residue 825 is PRO B 138-
Residue 826 is SER B 139-
Residue 827 is TRP B 140-
Residue 828 is GLY B 141-
Residue 829 is ASN B 142-
Residue 830 is HIS B 143-
Residue 831 is THR B 144-
Residue 832 is PRO B 145-
Residue 833 is ILE B 146-
Residue 834 is PHE B 147-
Residue 835 is ARG B 148-
Residue 836 is ASP B 149-
Residue 837 is ALA B 150-
Residue 838 is GLY B 151-
Residue 839 is LEU B 152-
Residue 840 is GLN B 154-
Residue 841 is LEU B 155-
Residue 842 is GLN B 156-
Residue 843 is ALA B 157-
Residue 844 is TYR B 158-
Residue 845 is ARG B 159-
Residue 846 is TYR B 160-
Residue 847 is TYR B 161-
Residue 848 is ASP B 162-
Residue 849 is PRO B 163-
Residue 850 is LYS B 164-
Residue 851 is THR B 165-
Residue 852 is CYS B 166-
Residue 853 is SER B 167-
Residue 854 is LEU B 168-
Residue 855 is ASP B 169-
Residue 856 is PHE B 170-
Residue 857 is THR B 171-
Residue 858 is GLY B 172-
Residue 859 is ALA B 173-
Residue 860 is MET B 174-
Residue 861 is GLU B 175-
Residue 862 is ASP B 176-
Residue 863 is ILE B 177-
Residue 864 is SER B 178-
Residue 865 is LYS B 179-
Residue 866 is ILE B 180-
Residue 867 is PRO B 181-
Residue 868 is GLU B 182-
Residue 869 is LYS B 183-
Residue 870 is SER B 184-
Residue 871 is ILE B 185-
Residue 872 is ILE B 186-
Residue 873 is LEU B 187-
Residue 874 is LEU B 188-
Residue 875 is HIS B 189-
Residue 876 is ALA B 190-
Residue 877 is CYS B 191-
Residue 878 is ALA B 192-
Residue 879 is HIS B 193-
Residue 880 is ASN B 194-
Residue 881 is PRO B 195-
Residue 882 is THR B 196-
Residue 883 is GLY B 197-
Residue 884 is VAL B 198-
Residue 885 is ASP B 199-
Residue 886 is PRO B 200-
Residue 887 is ARG B 201-
Residue 888 is GLN B 202-
Residue 889 is GLU B 203-
Residue 890 is GLN B 204-
Residue 891 is TRP B 205-
Residue 892 is LYS B 206-
Residue 893 is GLU B 207-
Residue 894 is LEU B 208-
Residue 895 is ALA B 209-
Residue 896 is SER B 210-
Residue 897 is VAL B 211-
Residue 898 is VAL B 212-
Residue 899 is LYS B 213-
Residue 900 is LYS B 214-
Residue 901 is ARG B 215-
Residue 902 is ASN B 216-
Residue 903 is LEU B 217-
Residue 904 is LEU B 218-
Residue 905 is ALA B 219-
Residue 906 is TYR B 220-
Residue 907 is PHE B 221-
Residue 908 is ASP B 222-
Residue 909 is MET B 223-
Residue 910 is ALA B 224-
Residue 911 is TYR B 225-
Residue 912 is GLN B 226-
Residue 913 is GLY B 227-
Residue 914 is PHE B 228-
Residue 915 is ALA B 229-
Residue 916 is SER B 230-
Residue 917 is GLY B 231-
Residue 918 is ASP B 232-
Residue 919 is ILE B 233-
Residue 920 is ASN B 234-
Residue 921 is ARG B 235-
Residue 922 is ASP B 236-
Residue 923 is ALA B 237-
Residue 924 is TRP B 238-
Residue 925 is ALA B 239-
Residue 926 is LEU B 240-
Residue 927 is ARG B 241-
Residue 928 is HIS B 242-
Residue 929 is PHE B 243-
Residue 930 is ILE B 244-
Residue 931 is GLU B 245-
Residue 932 is GLN B 246-
Residue 933 is GLY B 247-
Residue 934 is ILE B 248-
Residue 935 is ASP B 249-
Residue 936 is VAL B 250-
Residue 937 is VAL B 251-
Residue 938 is LEU B 252-
Residue 939 is SER B 253-
Residue 940 is GLN B 254-
Residue 941 is SER B 255-
Residue 942 is TYR B 256-
Residue 943 is ALA B 257-
Residue 944 is LYS B 258-
Residue 945 is ASN B 259-
Residue 946 is MET B 260-
Residue 947 is GLY B 261-
Residue 948 is LEU B 262-
Residue 949 is TYR B 263-
Residue 950 is GLY B 264-
Residue 951 is GLU B 265-
Residue 952 is ARG B 266-
Residue 953 is ALA B 267-
Residue 954 is GLY B 268-
Residue 955 is ALA B 269-
Residue 956 is PHE B 270-
Residue 957 is THR B 271-
Residue 958 is VAL B 272-
Residue 959 is ILE B 273-
Residue 960 is CYS B 274-
Residue 961 is ARG B 275-
Residue 962 is ASP B 276-
Residue 963 is ALA B 277-
Residue 964 is GLU B 278-
Residue 965 is GLU B 279-
Residue 966 is ALA B 280-
Residue 967 is LYS B 281-
Residue 968 is ARG B 282-
Residue 969 is VAL B 283-
Residue 970 is GLU B 284-
Residue 971 is SER B 285-
Residue 972 is GLN B 286-
Residue 973 is LEU B 287-
Residue 974 is LYS B 288-
Residue 975 is ILE B 289-
Residue 976 is LEU B 290-
Residue 977 is ILE B 291-
Residue 978 is ARG B 292-
Residue 979 is PRO B 293-
Residue 980 is MET B 294-
Residue 981 is TYR B 295-
Residue 982 is SER B 296-
Residue 983 is ASN B 297-
Residue 984 is PRO B 298-
Residue 985 is PRO B 299-
Residue 986 is MET B 300-
Residue 987 is ASN B 301-
Residue 988 is GLY B 302-
Residue 989 is ALA B 303-
Residue 990 is ARG B 304-
Residue 991 is ILE B 305-
Residue 992 is ALA B 306-
Residue 993 is SER B 307-
Residue 994 is LEU B 308-
Residue 995 is ILE B 309-
Residue 996 is LEU B 310-
Residue 997 is ASN B 311-
Residue 998 is THR B 312-
Residue 999 is PRO B 313-
Residue 1000 is GLU B 314-
Residue 1001 is LEU B 315-
Residue 1002 is ARG B 316-
Residue 1003 is LYS B 317-
Residue 1004 is GLU B 318-
Residue 1005 is TRP B 319-
Residue 1006 is LEU B 320-
Residue 1007 is VAL B 321-
Residue 1008 is GLU B 322-
Residue 1009 is VAL B 323-
Residue 1010 is LYS B 324-
Residue 1011 is GLY B 325-
Residue 1012 is MET B 326-
Residue 1013 is ALA B 327-
Residue 1014 is ASP B 328-
Residue 1015 is ARG B 329-
Residue 1016 is ILE B 330-
Residue 1017 is ILE B 331-
Residue 1018 is SER B 332-
Residue 1019 is MET B 333-
Residue 1020 is ARG B 334-
Residue 1021 is THR B 335-
Residue 1022 is GLN B 336-
Residue 1023 is LEU B 337-
Residue 1024 is VAL B 338-
Residue 1025 is SER B 339-
Residue 1026 is ASN B 340-
Residue 1027 is LEU B 341-
Residue 1028 is LYS B 342-
Residue 1029 is LYS B 343-
Residue 1030 is GLU B 344-
Residue 1031 is GLY B 345-
Residue 1032 is SER B 346-
Residue 1033 is SER B 347-
Residue 1034 is HIS B 348-
Residue 1035 is ASN B 349-
Residue 1036 is TRP B 350-
Residue 1037 is GLN B 351-
Residue 1038 is HIS B 352-
Residue 1039 is ILE B 353-
Residue 1040 is THR B 354-
Residue 1041 is ASP B 355-
Residue 1042 is GLN B 356-
Residue 1043 is ILE B 357-
Residue 1044 is GLY B 358-
Residue 1045 is MET B 359-
Residue 1046 is PHE B 360-
Residue 1047 is CYS B 361-
Residue 1048 is PHE B 362-
Residue 1049 is THR B 363-
Residue 1050 is GLY B 364-
Residue 1051 is LEU B 365-
Residue 1052 is LYS B 366-
Residue 1053 is PRO B 367-
Residue 1054 is GLU B 368-
Residue 1055 is GLN B 369-
Residue 1056 is VAL B 370-
Residue 1057 is GLU B 371-
Residue 1058 is ARG B 372-
Residue 1059 is LEU B 373-
Residue 1060 is THR B 374-
Residue 1061 is LYS B 375-
Residue 1062 is GLU B 376-
Residue 1063 is PHE B 377-
Residue 1064 is SER B 378-
Residue 1065 is ILE B 379-
Residue 1066 is TYR B 380-
Residue 1067 is MET B 381-
Residue 1068 is THR B 382-
Residue 1069 is LYS B 383-
Residue 1070 is ASP B 384-
Residue 1071 is GLY B 385-
Residue 1072 is ARG B 386-
Residue 1073 is ILE B 387-
Residue 1074 is SER B 388-
Residue 1075 is VAL B 389-
Residue 1076 is ALA B 390-
Residue 1077 is GLY B 391-
Residue 1078 is VAL B 392-
Residue 1079 is ALA B 393-
Residue 1080 is SER B 394-
Residue 1081 is SER B 395-
Residue 1082 is ASN B 396-
Residue 1083 is VAL B 397-
Residue 1084 is GLY B 398-
Residue 1085 is TYR B 399-
Residue 1086 is LEU B 400-
Residue 1087 is ALA B 401-
Residue 1088 is HIS B 402-
Residue 1089 is ALA B 403-
Residue 1090 is ILE B 404-
Residue 1091 is HIS B 405-
Residue 1092 is GLN B 406-
Residue 1093 is VAL B 408-
Residue 1094 is THR B 409-
Residue 1095 is LYS B 410-
Residue 1096 is PLP B 258-
Residue 1097 is HOH B 1-
Residue 1098 is HOH B 2-
Residue 1099 is HOH B 3-
Residue 1100 is HOH B 4-
Residue 1101 is HOH B 5-
Residue 1102 is HOH B 6-
Residue 1103 is HOH B 7-
Residue 1104 is HOH B 8-
Residue 1105 is HOH B 9-
Residue 1106 is HOH B 10-
Residue 1107 is HOH B 11-
Residue 1108 is HOH B 12-
Residue 1109 is HOH B 13-
Residue 1110 is HOH B 14-
Residue 1111 is HOH B 15-
Residue 1112 is HOH B 16-
Residue 1113 is HOH B 17-
Residue 1114 is HOH B 18-
Residue 1115 is HOH B 19-
Residue 1116 is HOH B 20-
Residue 1117 is HOH B 21-
Residue 1118 is HOH B 22-
Residue 1119 is HOH B 23-
Residue 1120 is HOH B 24-
Residue 1121 is HOH B 25-
Residue 1122 is HOH B 26-
Residue 1123 is HOH B 27-
Residue 1124 is HOH B 28-
Residue 1125 is HOH B 29-
Residue 1126 is HOH B 30-
Residue 1127 is HOH B 31-
Residue 1128 is HOH B 32-
Residue 1129 is HOH B 33-
Residue 1130 is HOH B 34-
Residue 1131 is HOH B 35-
Residue 1132 is HOH B 36-
Residue 1133 is HOH B 37-
Residue 1134 is HOH B 38-
Residue 1135 is HOH B 39-
Residue 1136 is HOH B 40-
Residue 1137 is HOH B 41-
Residue 1138 is HOH B 42-
Residue 1139 is HOH B 43-
Residue 1140 is HOH B 44-
Residue 1141 is HOH B 45-
Residue 1142 is HOH B 46-
Residue 1143 is HOH B 47-
Residue 1144 is HOH B 48-
Residue 1145 is HOH B 49-
Residue 1146 is HOH B 50-
Residue 1147 is HOH B 51-
Residue 1148 is HOH B 52-
Residue 1149 is HOH B 53-
Residue 1150 is HOH B 54-
Residue 1151 is HOH B 55-
Residue 1152 is HOH B 56-
Residue 1153 is HOH B 57-
Residue 1154 is HOH B 58-
Residue 1155 is HOH B 59-
Residue 1156 is HOH B 60-
Residue 1157 is HOH B 61-
Residue 1158 is HOH B 62-
Residue 1159 is HOH B 63-
Residue 1160 is HOH B 64-
Residue 1161 is HOH B 65-
Residue 1162 is HOH B 66-
Residue 1163 is HOH B 67-
Residue 1164 is HOH B 68-
Residue 1165 is HOH B 69-
Residue 1166 is HOH B 70-
Residue 1167 is HOH B 71-
Residue 1168 is HOH B 72-
Residue 1169 is HOH B 73-
Residue 1170 is HOH B 74-
Residue 1171 is HOH B 75-
Residue 1172 is HOH B 76-
Residue 1173 is HOH B 77-
Residue 1174 is HOH B 78-
Residue 1175 is HOH B 79-
Residue 1176 is HOH B 80-
Residue 1177 is HOH B 81-
Residue 1178 is HOH B 82-
Residue 1179 is HOH B 83-
Residue 1180 is HOH B 84-
Residue 1181 is HOH B 85-
Residue 1182 is HOH B 86-
Residue 1183 is HOH B 87-
Residue 1184 is HOH B 88-
Residue 1185 is HOH B 89-
Residue 1186 is HOH B 90-
Residue 1187 is HOH B 91-
Residue 1188 is HOH B 92-
Residue 1189 is HOH B 93-
Residue 1190 is HOH B 94-
Residue 1191 is HOH B 95-
Residue 1192 is HOH B 96-
Residue 1193 is HOH B 97-
Residue 1194 is HOH B 98-
Residue 1195 is HOH B 99-
Residue 1196 is HOH B 100-
Residue 1197 is HOH B 101-
Residue 1198 is HOH B 102-
Residue 1199 is HOH B 103-
Residue 1200 is HOH B 104-
Residue 1201 is HOH B 105-
Residue 1202 is HOH B 106-
Residue 1203 is HOH B 107-
Residue 1204 is HOH B 108-
Residue 1205 is HOH B 109-
Residue 1206 is HOH B 110-
Residue 1207 is HOH B 111-
Residue 1208 is HOH B 112-
Residue 1209 is HOH B 113-
Residue 1210 is HOH B 114-
Residue 1211 is HOH B 115-
Residue 1212 is HOH B 116-
Residue 1213 is HOH B 117-
Residue 1214 is HOH B 118-
Residue 1215 is HOH B 119-
Residue 1216 is HOH B 120-
Residue 1217 is HOH B 121-
Residue 1218 is HOH B 122-
Residue 1219 is HOH B 123-
Residue 1220 is HOH B 124-
Residue 1221 is HOH B 125-
Residue 1222 is HOH B 126-
Residue 1223 is HOH B 127-
Residue 1224 is HOH B 128-
Residue 1225 is HOH B 129-
Residue 1226 is HOH B 130-
Residue 1227 is HOH B 131-
Residue 1228 is HOH B 132-
Residue 1229 is HOH B 133-
Residue 1230 is HOH B 134-
Residue 1231 is HOH B 135-
Residue 1232 is HOH B 136-
Residue 1233 is HOH B 137-
Residue 1234 is HOH B 138-
Residue 1235 is HOH B 139-
Residue 1236 is HOH B 140-
Residue 1237 is HOH B 141-
Residue 1238 is HOH B 142-
Residue 1239 is HOH B 143-
Residue 1240 is HOH B 144-
Residue 1241 is HOH B 145-
Residue 1242 is HOH B 146-
Residue 1243 is HOH B 147-
Residue 1244 is HOH B 148-
Residue 1245 is HOH B 149-
Residue 1246 is HOH B 150-
Residue 1247 is HOH B 151-
Residue 1248 is HOH B 152-
Residue 1249 is HOH B 153-
Residue 1250 is HOH B 154-
Residue 1251 is HOH B 155-
Residue 1252 is HOH B 156-
Residue 1253 is HOH B 157-
Residue 1254 is HOH B 158-
Residue 1255 is HOH B 159-
Residue 1256 is HOH B 160-
Residue 1257 is HOH B 161-
Residue 1258 is HOH B 162-
Residue 1259 is HOH B 163-
Residue 1260 is HOH B 164-
Residue 1261 is HOH B 165-
Residue 1262 is HOH B 166-
Residue 1263 is HOH B 167-
Residue 1264 is HOH B 168-
Residue 1265 is HOH B 169-
Residue 1266 is HOH B 170-
Residue 1267 is HOH B 171-
Residue 1268 is HOH B 172-
Residue 1269 is HOH B 173-
Residue 1270 is HOH B 174-
Residue 1271 is HOH B 175-
Residue 1272 is HOH B 176-
Residue 1273 is HOH B 177-
Residue 1274 is HOH B 178-
Residue 1275 is HOH B 179-
Residue 1276 is HOH B 180-
Residue 1277 is HOH B 181-
Residue 1278 is HOH B 182-
Residue 1279 is HOH B 183-
Residue 1280 is HOH B 184-
Residue 1281 is HOH B 185-
Residue 1282 is HOH B 186-
Residue 1283 is HOH B 187-
Residue 1284 is HOH B 188-
Residue 1285 is HOH B 189-
Residue 1286 is HOH B 190-
Residue 1287 is HOH B 191-
Residue 1288 is HOH B 194-
Residue 1289 is HOH B 196-
Residue 1290 is HOH B 199-
Residue 1291 is HOH B 203-
Residue 1292 is HOH B 205-
Residue 1293 is HOH B 206-
Residue 1294 is HOH B 211-
Residue 1295 is HOH B 212-
Residue 1296 is HOH B 213-
Residue 1297 is HOH B 216-
Residue 1298 is HOH B 217-
Residue 1299 is HOH B 218-
Residue 1300 is HOH B 219-
Residue 1301 is HOH B 220-
Residue 1302 is HOH B 224-
Residue 1303 is HOH B 225-
Residue 1304 is HOH B 227-
Residue 1305 is HOH B 228-
Residue 1306 is HOH B 229-
Residue 1307 is HOH B 231-
Residue 1308 is HOH B 233-
Residue 1309 is HOH B 234-
Residue 1310 is HOH B 236-
Residue 1311 is HOH B 237-
Residue 1312 is HOH B 241-
Residue 1313 is HOH B 242-
Residue 1314 is HOH B 243-
Residue 1315 is HOH B 248-
Residue 1316 is HOH B 249-
Residue 1317 is HOH B 253-
Residue 1318 is HOH B 254-
Residue 1319 is HOH B 256-
Residue 1320 is HOH B 257-
Residue 1321 is HOH B 258-
Residue 1322 is HOH B 261-
Residue 1323 is HOH B 262-
Residue 1324 is HOH B 264-
Residue 1325 is HOH B 265-
Residue 1326 is HOH B 266-
Residue 1327 is HOH B 267-
Residue 1328 is HOH B 268-
Residue 1329 is HOH B 269-
Residue 1330 is HOH B 270-
Residue 1331 is HOH B 271-
Residue 1332 is HOH B 272-
Residue 1333 is HOH B 273-
Residue 1334 is HOH B 274-
Residue 1335 is HOH B 275-
Residue 1336 is HOH B 277-
Residue 1337 is HOH B 278-
Residue 1338 is HOH B 279-
Residue 1339 is HOH B 280-
Residue 1340 is HOH B 282-
Residue 1341 is HOH B 284-
Residue 1342 is HOH B 286-
Residue 1343 is HOH B 288-
Residue 1344 is HOH B 289-
Residue 1345 is HOH B 290-
Residue 1346 is HOH B 291-
Residue 1347 is HOH B 293-
Residue 1348 is HOH B 294-
Residue 1349 is HOH B 295-
Residue 1350 is HOH B 298-
Residue 1351 is HOH B 299-
Residue 1352 is HOH B 302-
Residue 1353 is HOH B 305-
Residue 1354 is HOH B 307-
Residue 1355 is HOH B 309-
Residue 1356 is HOH B 312-
Residue 1357 is HOH B 314-
Residue 1358 is HOH B 317-
Residue 1359 is HOH B 318-
Residue 1360 is HOH B 319-
Residue 1361 is HOH B 320-
Residue 1362 is HOH B 321-
Residue 1363 is HOH B 323-
Residue 1364 is HOH B 324-
Residue 1365 is HOH B 325-
Residue 1366 is HOH B 326-
Residue 1367 is HOH B 327-
Residue 1368 is HOH B 332-
Residue 1369 is HOH B 335-
Residue 1370 is HOH B 337-
Residue 1371 is HOH B 339-
Residue 1372 is HOH B 341-
Residue 1373 is HOH B 345-
Residue 1374 is HOH B 349-
Residue 1375 is HOH B 352-
Residue 1376 is HOH B 353-
Residue 1377 is HOH B 354-
Residue 1378 is HOH B 355-
Residue 1379 is HOH B 356-
Residue 1380 is HOH B 357-
Residue 1381 is HOH B 358-
Residue 1382 is HOH B 359-
Residue 1383 is HOH B 363-
Residue 1384 is HOH B 368-
Residue 1385 is HOH B 370-
Residue 1386 is HOH B 371-
Residue 1387 is HOH B 372-
Residue 1388 is HOH B 373-
Residue 1389 is HOH B 377-
Residue 1390 is HOH B 379-
Residue 1391 is HOH B 382-
Residue 1392 is HOH B 385-
Residue 1393 is HOH B 389-
Residue 1394 is HOH B 390-
Residue 1395 is HOH B 391-
Residue 1396 is HOH B 392-
Residue 1397 is HOH B 393-
Residue 1398 is HOH B 394-
Residue 1399 is HOH B 402-
Residue 1400 is HOH B 404-
Residue 1401 is HOH B 405-
Residue 1402 is HOH B 406-
Residue 1403 is HOH B 407-
Residue 1404 is HOH B 408-
6953 potential contact atoms selected from 1404 residues.
Checking for disulphide bridges . . . done.
Checking for neighbours . . .
Warning: unusual CA-CA distance for contact number 681 : distance = 12.0
(ri = 108, rj = 132)
Warning: unusual CA-CA distance for contact number 1403 : distance = 12.3
(ri = 217, rj = 232)
Warning: unusual CA-CA distance for contact number 3354 : distance = 12.3
(ri = 802, rj = 826)
Warning: unusual CA-CA distance for contact number 4067 : distance = 12.2
(ri = 911, rj = 926)
5314 neighbouring contacts found.
* Program completed
Program anglen
ANGLEN - Calculation of bond lengths and angles
-----------------------------------------------
Enter filename containing coordinates of structure
* Program completed
Program tplot
Phi-psi and chi1-chi2 distributions
-----------------------------------
Enter filename of coordinates
Enter required chain-ID, or leave blank for all
Enter resolution
Is this an ensemble of structures (Y/N)?
Main Ramachandran plot * File: pdb8aat_01.ps
401 residues read in
Gly & Pro Ramachandran plots * File: pdb8aat_02.ps
401 residues read in
All-residue chi1-chi2 plots * File: pdb8aat_03.ps
* File: pdb8aat_04.ps
401 residues read in
401 residues read in
401 residues read in
401 residues read in
* Program complete
Program pplot
Plots and residue-by-residue listing
------------------------------------
Enter filename containing coordinates of structure
Enter required chain-ID, or leave blank for all
Enter resolution
Main-chain parameters * File: pdb8aat_05.ps
Side-chain parameters * File: pdb8aat_06.ps
Residue properties plot * File: pdb8aat_07.ps
* cis-peptide: PRO A 138
* cis-peptide: PRO A 195
* File: pdb8aat_08.ps
* File: pdb8aat_09.ps
* File: pdb8aat_10.ps
* File: pdb8aat_11.ps
*
* Detailed listing: pdb8aat.out
*
* Program complete
Program bplot
Main-chain bond-lengths and angles, and planar groups
-----------------------------------------------------
Enter filename containing coordinates of structure
Enter required chain-ID, or leave blank for all
Main-chain bond lengths * File: pdb8aat_12.ps
Main-chain bond angles * File: pdb8aat_13.ps
* File: pdb8aat_14.ps
RMS distances from planarity * File: pdb8aat_15.ps
Distorted geometry * File: pdb8aat_16.ps
* Distorted main-chain bonds: 3
* Distorted main-chain angles: 14
* Distorted planar groups: 0
* Program complete
*
* Summary page: pdb8aat.sum
*
Program makehtml
Enter output directory name
Enter output URL
Converting Postscript Files to GIF Format
done
Removing Temporary Files
done