NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
6317 | 1isk | cing | 1-original | 12 | DYANA/DIANA | distance | NOE | simple |
#-------------------------------------------------------------- # HA(i)-HN(i+1) 62 PRO HA 63 LEU HN 2.70 1.00e+00 # HA(i)-HN(i+1) 362 PRO HA 363 LEU HN 2.70 1.00e+00 63 LEU HA 64 ALA HN 2.70 1.00e+00 # HA(i)-HN(i+1) 363 LEU HA 364 ALA HN 2.70 1.00e+00 64 ALA HA 65 VAL HN 2.70 1.00e+00 # HA(i)-HN(i+1) 364 ALA HA 365 VAL HN 2.70 1.00e+00 65 VAL HA 66 GLU HN 2.70 1.00e+00 # HA(i)-HN(i+1) 365 VAL HA 366 GLU HN 2.70 1.00e+00 66 GLU HA 67 LEU HN 2.70 1.00e+00 # HA(i)-HN(i+1) 366 GLU HA 367 LEU HN 2.70 1.00e+00 67 LEU HA 68 THR HN 2.70 1.00e+00 # HA(i)-HN(i+1) 367 LEU HA 368 THR HN 2.70 1.00e+00 70 GLU HA 71 VAL HN 2.70 1.00e+00 # HA(i)-HN(i+1) 370 GLU HA 371 VAL HN 2.70 1.00e+00 71 VAL HA 72 ARG HN 2.70 1.00e+00 # HA(i)-HN(i+1) 371 VAL HA 372 ARG HN 2.70 1.00e+00 72 ARG HA 73 ALA HN 2.70 1.00e+00 # HA(i)-HN(i+1) 372 ARG HA 373 ALA HN 2.70 1.00e+00 73 ALA HA 74 VAL HN 2.70 1.00e+00 # HA(i)-HN(i+1) 373 ALA HA 374 VAL HN 2.70 1.00e+00 74 VAL HA 75 ALA HN 3.30 1.00e+00 # HA(i)-HN(i+1) 374 VAL HA 375 ALA HN 3.30 1.00e+00 77 GLU HA 78 ALA HN 2.70 1.00e+00 # HA(i)-HN(i+1) 377 GLU HA 378 ALA HN 2.70 1.00e+00 78 ALA HA 79 ALA HN 2.70 1.00e+00 # HA(i)-HN(i+1) 378 ALA HA 379 ALA HN 2.70 1.00e+00 79 ALA HA 80 PHE HN 2.70 1.00e+00 # HA(i)-HN(i+1) 379 ALA HA 380 PHE HN 2.70 1.00e+00 80 PHE HA 81 ALA HN 2.70 1.00e+00 # HA(i)-HN(i+1) 380 PHE HA 381 ALA HN 2.70 1.00e+00 81 ALA HA 82 PHE HN 2.70 1.00e+00 # HA(i)-HN(i+1) 381 ALA HA 382 PHE HN 2.70 1.00e+00 82 PHE HA 83 THR HN 2.70 1.00e+00 # HA(i)-HN(i+1) 382 PHE HA 383 THR HN 2.70 1.00e+00 83 THR HA 84 VAL HN 2.70 1.00e+00 # HA(i)-HN(i+1) 383 THR HA 384 VAL HN 2.70 1.00e+00 84 VAL HA 85 SER HN 2.70 1.00e+00 # HA(i)-HN(i+1) 384 VAL HA 385 SER HN 2.70 1.00e+00 85 SER HA 86 PHE HN 2.70 1.00e+00 # HA(i)-HN(i+1) 385 SER HA 386 PHE HN 2.70 1.00e+00 86 PHE HA 87 GLU HN 2.70 1.00e+00 # HA(i)-HN(i+1) 386 PHE HA 387 GLU HN 2.70 1.00e+00 87 GLU HA 88 TYR HN 2.70 1.00e+00 # HA(i)-HN(i+1) 387 GLU HA 388 TYR HN 2.70 1.00e+00 88 TYR HA 89 GLN HN 2.70 1.00e+00 # HA(i)-HN(i+1) 388 TYR HA 389 GLN HN 2.70 1.00e+00 89 GLN HA 90 GLY HN 2.70 1.00e+00 # HA(i)-HN(i+1) 389 GLN HA 390 GLY HN 2.70 1.00e+00 91 ARG HA 92 LYS HN 2.70 1.00e+00 # HA(i)-HN(i+1) 391 ARG HA 392 LYS HN 2.70 1.00e+00 92 LYS HA 93 THR HN 2.70 1.00e+00 # HA(i)-HN(i+1) 392 LYS HA 393 THR HN 2.70 1.00e+00 93 THR HA 94 VAL HN 2.70 1.00e+00 # HA(i)-HN(i+1) 393 THR HA 394 VAL HN 2.70 1.00e+00 94 VAL HA 95 VAL HN 2.70 1.00e+00 # HA(i)-HN(i+1) 394 VAL HA 395 VAL HN 2.70 1.00e+00 95 VAL HA 96 ALA HN 2.70 1.00e+00 # HA(i)-HN(i+1) 395 VAL HA 396 ALA HN 2.70 1.00e+00 97 PRO HA 98 ILE HN 2.70 1.00e+00 # HA(i)-HN(i+1) 397 PRO HA 398 ILE HN 2.70 1.00e+00 98 ILE HA 99 ASP HN 2.70 1.00e+00 # HA(i)-HN(i+1) 398 ILE HA 399 ASP HN 2.70 1.00e+00 99 ASP HA 100 HIS HN 2.70 1.00e+00 # HA(i)-HN(i+1) 399 ASP HA 400 HIS HN 2.70 1.00e+00 100 HIS HA 101 PHE HN 2.70 1.00e+00 # HA(i)-HN(i+1) 400 HIS HA 401 PHE HN 2.70 1.00e+00 101 PHE HA 102 ARG HN 2.70 1.00e+00 # HA(i)-HN(i+1) 401 PHE HA 402 ARG HN 2.70 1.00e+00 102 ARG HA 103 PHE HN 2.70 1.00e+00 # HA(i)-HN(i+1) 402 ARG HA 403 PHE HN 2.70 1.00e+00 103 PHE HA 104 ASN HN 2.70 1.00e+00 # HA(i)-HN(i+1) 403 PHE HA 404 ASN HN 2.70 1.00e+00 108 LYS HA 109 VAL HN 2.70 1.00e+00 # HA(i)-HN(i+1) 408 LYS HA 409 VAL HN 2.70 1.00e+00 109 VAL HA 110 VAL HN 2.70 1.00e+00 # HA(i)-HN(i+1) 409 VAL HA 410 VAL HN 2.70 1.00e+00 110 VAL HN 111 SER HN 2.70 1.00e+00 # HN(i)-HN(i+1) BULGE 410 VAL HN 411 SER HN 2.70 1.00e+00 111 SER HA 112 MET HN 2.70 1.00e+00 # HA(i)-HN(i+1) 411 SER HA 412 MET HN 2.70 1.00e+00 112 MET HA 113 ARG HN 2.70 1.00e+00 # HA(i)-HN(i+1) 412 MET HA 413 ARG HN 2.70 1.00e+00 113 ARG HA 114 ALA HN 2.70 1.00e+00 # HA(i)-HN(i+1) 413 ARG HA 414 ALA HN 2.70 1.00e+00 114 ALA HA 115 LEU HN 2.70 1.00e+00 # HA(i)-HN(i+1) 414 ALA HA 415 LEU HN 2.70 1.00e+00 115 LEU HA 116 PHE HN 2.70 1.00e+00 # HA(i)-HN(i+1) 415 LEU HA 416 PHE HN 2.70 1.00e+00 116 PHE HA 117 GLY HN 2.70 1.00e+00 # HA(i)-HN(i+1) 416 PHE HA 417 GLY HN 2.70 1.00e+00 # HA-HA XSHEET 65 VAL HA 84 VAL HA 2.70 1.00e+00 # HA-HA XSHEET STRAND3-4 365 VAL HA 384 VAL HA 2.70 1.00e+00 67 LEU HA 82 PHE HA 3.30 1.00e+00 # HA-HA XSHEET STRAND3-4 367 LEU HA 382 PHE HA 3.30 1.00e+00 71 VAL HA 80 PHE HA 3.30 1.00e+00 # HA-HA XSHEET STRAND3-4 371 VAL HA 380 PHE HA 3.30 1.00e+00 73 ALA HA 78 ALA HA 3.30 1.00e+00 # HA-HA XSHEET STRAND3-4 373 ALA HA 378 ALA HA 3.30 1.00e+00 77 GLU HA 102 ARG HA 2.70 1.00e+00 # HA-HA XSHEET STRAND4-5 377 GLU HA 402 ARG HA 2.70 1.00e+00 79 ALA HA 100 HIS HA 2.70 1.00e+00 # HA-HA XSHEET STRAND4-5 379 ALA HA 400 HIS HA 2.70 1.00e+00 81 ALA HA 98 ILE HA 2.70 1.00e+00 # HA-HA XSHEET STRAND4-5 381 ALA HA 398 ILE HA 2.70 1.00e+00 83 THR HA 96 ALA HA 2.70 1.00e+00 # HA-HA XSHEET STRAND4-5 383 THR HA 396 ALA HA 2.70 1.00e+00 85 SER HA 94 VAL HA 2.70 1.00e+00 # HA-HA XSHEET STRAND4-5 385 SER HA 394 VAL HA 2.70 1.00e+00 87 GLU HA 92 LYS HA 2.70 1.00e+00 # HA-HA XSHEET STRAND4-5 387 GLU HA 392 LYS HA 2.70 1.00e+00 97 PRO HA 116 PHE HA 2.70 1.00e+00 # HA-HA XSHEET STRAND5-6 397 PRO HA 416 PHE HA 2.70 1.00e+00 99 ASP HA 114 ALA HA 2.70 1.00e+00 # HA-HA XSHEET STRAND5-6 399 ASP HA 414 ALA HA 2.70 1.00e+00 101 PHE HA 112 MET HA 2.70 1.00e+00 # HA-HA XSHEET STRAND5-6 401 PHE HA 412 MET HA 2.70 1.00e+00 103 PHE HA 109 VAL HA 2.70 1.00e+00 # HA-HA XSHEET STRAND5-6 403 PHE HA 409 VAL HA 2.70 1.00e+00 93 THR HA 123 ALA HA 2.70 1.00e+00 # HA-HA XSHEET STRAND5-6 393 THR HA 423 ALA HA 2.70 1.00e+00 95 VAL HA 121 ILE HA 2.70 1.00e+00 # HA-HA XSHEET STRAND5-6 395 VAL HA 421 ILE HA 2.70 1.00e+00 # HA-HN XSHEET 63 LEU HA 87 GLU HN 5.00 1.00e+00 # HA-HN XSHEET STRAND3-4 363 LEU HA 387 GLU HN 5.00 1.00e+00 65 VAL HA 85 SER HN 5.00 1.00e+00 # HA-HN XSHEET STRAND3-4 365 VAL HA 385 SER HN 5.00 1.00e+00 67 LEU HA 83 THR HN 5.00 1.00e+00 # HA-HN XSHEET STRAND3-4 367 LEU HA 383 THR HN 5.00 1.00e+00 71 VAL HA 81 ALA HN 5.00 1.00e+00 # HA-HN XSHEET STRAND3-4 371 VAL HA 381 ALA HN 5.00 1.00e+00 73 ALA HA 79 ALA HN 5.00 1.00e+00 # HA-HN XSHEET STRAND3-4 373 ALA HA 379 ALA HN 5.00 1.00e+00 77 GLU HA 103 PHE HN 5.00 1.00e+00 # HA-HN XSHEET STRAND4-5 377 GLU HA 403 PHE HN 5.00 1.00e+00 78 ALA HA 74 VAL HN 5.00 1.00e+00 # HA-HN XSHEET STRAND3-4 378 ALA HA 374 VAL HN 5.00 1.00e+00 79 ALA HA 101 PHE HN 5.00 1.00e+00 # HA-HN XSHEET STRAND4-5 379 ALA HA 401 PHE HN 5.00 1.00e+00 80 PHE HA 72 ARG HN 5.00 1.00e+00 # HA-HN XSHEET STRAND3-4 380 PHE HA 372 ARG HN 5.00 1.00e+00 81 ALA HA 99 ASP HN 5.00 1.00e+00 # HA-HN XSHEET STRAND4-5 381 ALA HA 399 ASP HN 5.00 1.00e+00 82 PHE HA 68 THR HN 5.00 1.00e+00 # HA-HN XSHEET BULGE 382 PHE HA 368 THR HN 5.00 1.00e+00 84 VAL HA 66 GLU HN 5.00 1.00e+00 # HA-HN XSHEET STRAND3-4 384 VAL HA 366 GLU HN 5.00 1.00e+00 85 SER HA 95 VAL HN 5.00 1.00e+00 # HA-HN XSHEET STRAND4-5 385 SER HA 395 VAL HN 5.00 1.00e+00 86 PHE HA 64 ALA HN 5.00 1.00e+00 # HA-HN XSHEET STRAND3-4 386 PHE HA 364 ALA HN 5.00 1.00e+00 87 GLU HA 93 THR HN 5.00 1.00e+00 # HA-HN XSHEET STRAND4-5 387 GLU HA 393 THR HN 5.00 1.00e+00 92 LYS HA 88 TYR HN 5.00 1.00e+00 # HA-HN XSHEET STRAND4-5 392 LYS HA 388 TYR HN 5.00 1.00e+00 94 VAL HA 86 PHE HN 5.00 1.00e+00 # HA-HN XSHEET STRAND4-5 394 VAL HA 386 PHE HN 5.00 1.00e+00 96 ALA HA 84 VAL HN 5.00 1.00e+00 # HA-HN XSHEET STRAND4-5 396 ALA HA 384 VAL HN 5.00 1.00e+00 98 ILE HA 82 PHE HN 5.00 1.00e+00 # HA-HN XSHEET STRAND4-5 398 ILE HA 382 PHE HN 5.00 1.00e+00 99 ASP HA 115 LEU HN 5.00 1.00e+00 # HA-HN XSHEET STRAND5-6 399 ASP HA 415 LEU HN 5.00 1.00e+00 100 HIS HA 80 PHE HN 5.00 1.00e+00 # HA-HN XSHEET STRAND4-5 400 HIS HA 380 PHE HN 5.00 1.00e+00 101 PHE HA 113 ARG HN 5.00 1.00e+00 # HA-HN XSHEET STRAND5-6 401 PHE HA 413 ARG HN 5.00 1.00e+00 102 ARG HA 78 ALA HN 5.00 1.00e+00 # HA-HN XSHEET STRAND4-5 402 ARG HA 378 ALA HN 5.00 1.00e+00 103 PHE HA 110 VAL HN 3.30 1.00e+00 # HA-HN XSHEET BULGE 403 PHE HA 410 VAL HN 3.30 1.00e+00 109 VAL HA 104 ASN HN 5.00 1.00e+00 # HA-HN XSHEET STRAND5-6 409 VAL HA 404 ASN HN 5.00 1.00e+00 114 ALA HA 100 HIS HN 5.00 1.00e+00 # HA-HN XSHEET STRAND5-6 414 ALA HA 400 HIS HN 5.00 1.00e+00 96 ALA HN 121 ILE HA 5.00 1.00e+00 # HA-HN XSHEET STRAND5-6 396 ALA HN 421 ILE HA 5.00 1.00e+00 95 VAL HA 122 HIS HN 5.00 1.00e+00 # HA-HN XSHEET STRAND5-6 395 VAL HA 422 HIS HN 5.00 1.00e+00 94 VAL HN 123 ALA HA 5.00 1.00e+00 # HA-HN XSHEET STRAND5-6 394 VAL HN 423 ALA HA 5.00 1.00e+00 93 THR HA 124 GLY HN 5.00 1.00e+00 # HA-HN XSHEET STRAND5-6 393 THR HA 424 GLY HN 5.00 1.00e+00 # HN-HN XSHEET 64 ALA HN 85 SER HN 3.30 1.00e+00 # HN-HN XSHEET STRAND3-4 364 ALA HN 385 SER HN 3.30 1.00e+00 66 GLU HN 83 THR HN 5.00 1.00e+00 # HN-HN XSHEET BULGE 366 GLU HN 383 THR HN 5.00 1.00e+00 68 THR HN 83 THR HN 5.00 1.00e+00 # HN-HN XSHEET BULGE 368 THR HN 383 THR HN 5.00 1.00e+00 72 ARG HN 79 ALA HN 3.30 1.00e+00 # HN-HN XSHEET STRAND3-4 372 ARG HN 379 ALA HN 3.30 1.00e+00 74 VAL HN 77 GLU HN 3.30 1.00e+00 # HN-HN XSHEET STRAND3-4 374 VAL HN 377 GLU HN 3.30 1.00e+00 78 ALA HN 101 PHE HN 3.30 1.00e+00 # HN-HN XSHEET STRAND4-5 378 ALA HN 401 PHE HN 3.30 1.00e+00 80 PHE HN 99 ASP HN 5.00 1.00e+00 # HN-HN XSHEET STRAND4-5 380 PHE HN 399 ASP HN 5.00 1.00e+00 84 VAL HN 95 VAL HN 3.30 1.00e+00 # HN-HN XSHEET STRAND4-5 384 VAL HN 395 VAL HN 3.30 1.00e+00 86 PHE HN 93 THR HN 3.30 1.00e+00 # HN-HN XSHEET STRAND4-5 386 PHE HN 393 THR HN 3.30 1.00e+00 88 TYR HN 91 ARG HN 3.30 1.00e+00 # HN-HN XSHEET STRAND4-5 388 TYR HN 391 ARG HN 3.30 1.00e+00 98 ILE HN 115 LEU HN 5.00 1.00e+00 # HN-HN XSHEET STRAND5-6 398 ILE HN 415 LEU HN 5.00 1.00e+00 100 HIS HN 113 ARG HN 3.30 1.00e+00 # HN-HN XSHEET STRAND5-6 400 HIS HN 413 ARG HN 3.30 1.00e+00 102 ARG HN 110 VAL HN 5.00 1.00e+00 # HN-HN XSHEET BULGE 402 ARG HN 410 VAL HN 5.00 1.00e+00 104 ASN HN 108 LYS HN 5.00 1.00e+00 # HN-HN XSHEET STRAND5-6 404 ASN HN 408 LYS HN 5.00 1.00e+00 94 VAL HN 122 HIS HN 5.00 1.00e+00 # HN-HN XSHEET STRAND5-6 394 VAL HN 422 HIS HN 5.00 1.00e+00 #------------------------------------------- # OTHER NOES TO SHEET2 # LEU-63 63 LEU QD1 65 VAL QG2 4.30 1.00e+00 # 363 LEU QD1 365 VAL QG2 4.30 1.00e+00 63 LEU QD2 86 PHE QR 6.10 1.00e+00 # 363 LEU QD2 386 PHE QR 6.10 1.00e+00 63 LEU QD2 86 PHE HB3 5.50 1.00e+00 # 363 LEU QD2 386 PHE HB3 5.50 1.00e+00 63 LEU QD2 84 VAL QQG 5.30 1.00e+00 # 363 LEU QD2 384 VAL QQG 5.30 1.00e+00 63 LEU QD2 85 SER HN 5.50 1.00e+00 # 363 LEU QD2 385 SER HN 5.50 1.00e+00 # ALA-64 64 ALA QB 85 SER QB 4.00 1.00e+00 # 364 ALA QB 385 SER QB 4.00 1.00e+00 # VAL-65 65 VAL HN 65 VAL HB 3.30 1.00e+00 # DEFINES Val65 CB 365 VAL HN 365 VAL HB 3.30 1.00e+00 65 VAL QG2 84 VAL HA 3.80 1.00e+00 # 365 VAL QG2 384 VAL HA 3.80 1.00e+00 65 VAL QG2 84 VAL HB 3.80 1.00e+00 # 365 VAL QG2 384 VAL HB 3.80 1.00e+00 65 VAL QG2 84 VAL QQG 5.30 1.00e+00 # XSHEET 365 VAL QG2 384 VAL QQG 5.30 1.00e+00 65 VAL QG1 66 GLU HN 3.20 1.00e+00 # SEQUENTIAL 365 VAL QG1 366 GLU HN 3.20 1.00e+00 65 VAL QG1 66 GLU HA 5.50 1.00e+00 # SEQUENTIAL 365 VAL QG1 366 GLU HA 5.50 1.00e+00 65 VAL QG1 82 PHE HD2 3.80 1.00e+00 # 365 VAL QG1 382 PHE HD2 3.80 1.00e+00 65 VAL QG1 84 VAL HA 5.50 1.00e+00 # XSHEET 365 VAL QG1 384 VAL HA 5.50 1.00e+00 # GLU-66 66 GLU QG 68 THR QG2 5.50 1.00e+00 # BULGE 366 GLU QG 368 THR QG2 5.50 1.00e+00 # LEU-67 {QD1,2 degenerate} 67 LEU QQD 71 VAL QG2 5.30 1.00e+00 # BULGE 367 LEU QQD 371 VAL QG2 5.30 1.00e+00 67 LEU QQD 80 PHE HD2 4.80 1.00e+00 # AROMATIC 367 LEU QQD 380 PHE HD2 4.80 1.00e+00 67 LEU QQD 69 GLN HN 4.80 1.00e+00 # 367 LEU QQD 369 GLN HN 4.80 1.00e+00 67 LEU QQD 82 PHE HA 6.50 1.00e+00 # XSHEET 367 LEU QQD 382 PHE HA 6.50 1.00e+00 67 LEU QQD 81 ALA HN 6.50 1.00e+00 # 367 LEU QQD 381 ALA HN 6.50 1.00e+00 67 LEU QB 68 THR HN 4.20 1.00e+00 # SEQUENTIAL 367 LEU QB 368 THR HN 4.20 1.00e+00 # THR-68 68 THR QG2 82 PHE HA 3.80 1.00e+00 # XSHEET BULGE 368 THR QG2 382 PHE HA 3.80 1.00e+00 68 THR QG2 83 THR HN 3.80 1.00e+00 # XSHEET BULGE 368 THR QG2 383 THR HN 3.80 1.00e+00 68 THR QG2 83 THR QG2 3.70 1.00e+00 # XSHEET BULGE 368 THR QG2 383 THR QG2 3.70 1.00e+00 68 THR HN 69 GLN HN 2.70 1.00e+00 # SEQUENTIAL b-BULGE 368 THR HN 369 GLN HN 2.70 1.00e+00 # GLN-69 69 GLN HE21 81 ALA QB 3.80 1.00e+00 # SIDE-CHAIN 369 GLN HE21 381 ALA QB 3.80 1.00e+00 69 GLN HE22 81 ALA QB 3.80 1.00e+00 369 GLN HE22 381 ALA QB 3.80 1.00e+00 69 GLN HN 82 PHE HA 5.00 1.00e+00 # 369 GLN HN 382 PHE HA 5.00 1.00e+00 69 GLN QB 70 GLU HN 3.50 1.00e+00 # 369 GLN QB 370 GLU HN 3.50 1.00e+00 #H-bond 69 GLN HE21 81 ALA O 2.00 1.00e+00 # 369 GLN HE21 381 ALA O 2.00 1.00e+00 # GLU-70 # VAL-71 71 VAL QG1 73 ALA QB 6.00 1.00e+00 # 371 VAL QG1 373 ALA QB 6.00 1.00e+00 71 VAL QG1 79 ALA HN 5.50 1.00e+00 # XSHEET 371 VAL QG1 379 ALA HN 5.50 1.00e+00 71 VAL QG1 78 ALA QB 4.30 1.00e+00 # XSHEET 371 VAL QG1 378 ALA QB 4.30 1.00e+00 71 VAL QG1 80 PHE HA 5.50 1.00e+00 # XSHEET 371 VAL QG1 380 PHE HA 5.50 1.00e+00 71 VAL QG2 80 PHE HA 5.50 1.00e+00 # XSHEET 371 VAL QG2 380 PHE HA 5.50 1.00e+00 71 VAL QG1 80 PHE QB 3.80 1.00e+00 # XSHEET 371 VAL QG1 380 PHE QB 3.80 1.00e+00 71 VAL QG1 80 PHE QR 7.80 1.00e+00 # 371 VAL QG1 380 PHE QR 7.80 1.00e+00 # ARG-72 # ALA-73 73 ALA HA 78 ALA QB 3.80 1.00e+00 # XSHEET 373 ALA HA 378 ALA QB 3.80 1.00e+00 73 ALA QB 78 ALA HA 3.80 1.00e+00 # XSHEET 373 ALA QB 378 ALA HA 3.80 1.00e+00 73 ALA QB 79 ALA HN 5.50 1.00e+00 # 373 ALA QB 379 ALA HN 5.50 1.00e+00 # VAL-74 # ALA-75 75 ALA QB 77 GLU HN 5.50 1.00e+00 # 375 ALA QB 377 GLU HN 5.50 1.00e+00 75 ALA HA 76 ASN HN 2.70 1.00e+00 # 375 ALA HA 376 ASN HN 2.70 1.00e+00 # ASN-76 # GLU-77 # ALA-78 78 ALA QB 103 PHE HE1 7.80 1.00e+00 # XSHEET 378 ALA QB 403 PHE HE1 7.80 1.00e+00 78 ALA QB 101 PHE HD2 5.50 1.00e+00 # XSHEET 378 ALA QB 401 PHE HD2 5.50 1.00e+00 78 ALA QB 80 PHE HD1 5.00 1.00e+00 # 378 ALA QB 380 PHE HD1 5.00 1.00e+00 # ALA-79 79 ALA QB 100 HIS HA 3.80 1.00e+00 # XSHEET 379 ALA QB 400 HIS HA 3.80 1.00e+00 79 ALA QB 98 ILE QG2 6.00 1.00e+00 # XSHEET 379 ALA QB 398 ILE QG2 6.00 1.00e+00 # PHE-80 80 PHE QR 99 ASP HB2 7.30 1.00e+00 # XSHEET 380 PHE QR 399 ASP HB2 7.30 1.00e+00 80 PHE QR 99 ASP HB3 7.30 1.00e+00 # XSHEET 380 PHE QR 399 ASP HB3 7.30 1.00e+00 80 PHE QR 82 PHE QR 9.60 1.00e+00 # 380 PHE QR 382 PHE QR 9.60 1.00e+00 80 PHE QR 99 ASP HN 7.30 1.00e+00 # XSHEET 380 PHE QR 399 ASP HN 7.30 1.00e+00 80 PHE HN 80 PHE HD1 2.70 1.00e+00 # 380 PHE HN 380 PHE HD1 2.70 1.00e+00 # ALA-81 81 ALA HN 80 PHE HD2 5.00 1.00e+00 381 ALA HN 380 PHE HD2 5.00 1.00e+00 # PHE-82 {aromatics assigned; see 65mgr.win} 82 PHE HD2 83 THR HN 3.30 1.00e+00 # SEQUENTIAL AROMATIC 382 PHE HD2 383 THR HN 3.30 1.00e+00 82 PHE HE1 99 ASP HN 5.00 1.00e+00 # 382 PHE HE1 399 ASP HN 5.00 1.00e+00 82 PHE HD1 99 ASP HN 5.00 1.00e+00 382 PHE HD1 399 ASP HN 5.00 1.00e+00 82 PHE HE1 99 ASP HB2 5.00 1.00e+00 # 382 PHE HE1 399 ASP HB2 5.00 1.00e+00 82 PHE HN 82 PHE HD1 2.70 1.00e+00 # 382 PHE HN 382 PHE HD1 2.70 1.00e+00 82 PHE QB 83 THR HN 4.10 1.00e+00 # 382 PHE QB 383 THR HN 4.10 1.00e+00 # THR-83 83 THR QG2 96 ALA QB 3.70 1.00e+00 # XSHEET 383 THR QG2 396 ALA QB 3.70 1.00e+00 83 THR QG2 96 ALA HA 3.80 1.00e+00 # XSHEET 383 THR QG2 396 ALA HA 3.80 1.00e+00 83 THR HA 96 ALA QB 3.80 1.00e+00 # XSHEET 383 THR HA 396 ALA QB 3.80 1.00e+00 83 THR QG2 94 VAL QQG 4.70 1.00e+00 # XSHEET 383 THR QG2 394 VAL QQG 4.70 1.00e+00 83 THR HB 94 VAL QQG 4.80 1.00e+00 # XSHEET 383 THR HB 394 VAL QQG 4.80 1.00e+00 83 THR HA 97 PRO HD2 5.00 1.00e+00 # XSHEET 383 THR HA 397 PRO HD2 5.00 1.00e+00 83 THR HA 97 PRO HD3 5.00 1.00e+00 # XSHEET 383 THR HA 397 PRO HD3 5.00 1.00e+00 # VAL-84 84 VAL QQG 95 VAL QG1 4.70 1.00e+00 # XSHEET 384 VAL QQG 395 VAL QG1 4.70 1.00e+00 84 VAL QQG 86 PHE QR 6.50 1.00e+00 # 384 VAL QQG 386 PHE QR 6.50 1.00e+00 # SER-85 85 SER HA 94 VAL QQG 4.20 1.00e+00 # XSHEET 385 SER HA 394 VAL QQG 4.20 1.00e+00 # PHE-86 {aromatics assigned; see 93mg2.win} 86 PHE HN 93 THR HB 5.00 1.00e+00 # XSHEET 386 PHE HN 393 THR HB 5.00 1.00e+00 # GLU-87 87 GLU QB 92 LYS HA 4.10 1.00e+00 # 387 GLU QB 392 LYS HA 4.10 1.00e+00 87 GLU QB 93 THR HN 5.80 1.00e+00 # 387 GLU QB 393 THR HN 5.80 1.00e+00 87 GLU QG 90 GLY HN 4.10 1.00e+00 # 387 GLU QG 390 GLY HN 4.10 1.00e+00 87 GLU QG 91 ARG HN 4.10 1.00e+00 # 387 GLU QG 391 ARG HN 4.10 1.00e+00 # TYR-88 # GLN-89 # GLY-90 # ARG-91 # LYS-92 # THR-93 93 THR QG2 94 VAL HN 3.20 1.00e+00 # 393 THR QG2 394 VAL HN 3.20 1.00e+00 93 THR QG2 86 PHE QR 5.50 1.00e+00 # XSHEET 393 THR QG2 386 PHE QR 5.50 1.00e+00 93 THR QG2 123 ALA QB 4.30 1.00e+00 # XSHEET 393 THR QG2 423 ALA QB 4.30 1.00e+00 93 THR QG2 123 ALA HA 3.80 1.00e+00 # XSHEET 393 THR QG2 423 ALA HA 3.80 1.00e+00 93 THR QG2 121 ILE QG2 4.30 1.00e+00 # 393 THR QG2 421 ILE QG2 4.30 1.00e+00 93 THR QG2 122 HIS HN 3.80 1.00e+00 # XSHEET 393 THR QG2 422 HIS HN 3.80 1.00e+00 # VAL-94 94 VAL QQG 122 HIS HN 4.80 1.00e+00 # XSHEET 394 VAL QQG 422 HIS HN 4.80 1.00e+00 94 VAL QQG 122 HIS HD2 6.50 1.00e+00 # 394 VAL QQG 422 HIS HD2 6.50 1.00e+00 94 VAL QQG 122 HIS HB2 6.50 1.00e+00 # 394 VAL QQG 422 HIS HB2 6.50 1.00e+00 94 VAL HN 122 HIS HB2 5.00 1.00e+00 # 394 VAL HN 422 HIS HB2 5.00 1.00e+00 94 VAL HN 121 ILE QG2 5.50 1.00e+00 # 394 VAL HN 421 ILE QG2 5.50 1.00e+00 94 VAL HB 122 HIS HN 5.00 1.00e+00 # 394 VAL HB 422 HIS HN 5.00 1.00e+00 # VAL-95 95 VAL HB 95 VAL HN 2.70 1.00e+00 # INTRARESIDUE 395 VAL HB 395 VAL HN 2.70 1.00e+00 95 VAL QG1 96 ALA HN 3.20 1.00e+00 # SEQUENTIAL 395 VAL QG1 396 ALA HN 3.20 1.00e+00 95 VAL QG2 95 ALA HN 3.20 1.00e+00 # INTRARESIDUE 395 VAL QG2 395 ALA HN 3.20 1.00e+00 95 VAL QG2 86 PHE QR 6.10 1.00e+00 # XSHEET 395 VAL QG2 386 PHE QR 6.10 1.00e+00 95 VAL QG1 116 PHE QR 7.80 1.00e+00 # XSHEET 395 VAL QG1 416 PHE QR 7.80 1.00e+00 95 VAL QG1 97 PRO HD3 5.50 1.00e+00 # 395 VAL QG1 397 PRO HD3 5.50 1.00e+00 95 VAL QG2 121 ILE QG2 3.70 1.00e+00 # XSHEET 395 VAL QG2 421 ILE QG2 3.70 1.00e+00 95 VAL QG2 121 ILE HG12 3.80 1.00e+00 # XSHEET 395 VAL QG2 421 ILE HG12 3.80 1.00e+00 95 VAL QG2 121 ILE HG13 3.80 1.00e+00 # XSHEET 395 VAL QG2 421 ILE HG13 3.80 1.00e+00 # ALA-96 96 ALA HA 97 PRO HD2 3.30 1.00e+00 # SEQUENTIAL 396 ALA HA 397 PRO HD2 3.30 1.00e+00 96 ALA HA 97 PRO HD3 3.30 1.00e+00 # SEQUENTIAL 396 ALA HA 397 PRO HD3 3.30 1.00e+00 96 ALA QB 122 HIS HD2 5.50 1.00e+00 # 396 ALA QB 422 HIS HD2 5.50 1.00e+00 96 ALA QB 120 ASN HA 5.50 1.00e+00 # 396 ALA QB 420 ASN HA 5.50 1.00e+00 96 ALA HN 122 HIS HD2 5.00 1.00e+00 # 396 ALA HN 422 HIS HD2 5.00 1.00e+00 # PRO-97 97 PRO HA 116 PHE QR 7.30 1.00e+00 # 397 PRO HA 416 PHE QR 7.30 1.00e+00 97 PRO HB3 116 PHE QR 7.30 1.00e+00 # XSHEET 397 PRO HB3 416 PHE QR 7.30 1.00e+00 97 PRO HG3 116 PHE QR 7.30 1.00e+00 # XSHEET 397 PRO HG3 416 PHE QR 7.30 1.00e+00 # ILE-98 98 ILE QG2 99 ASP HN 3.80 1.00e+00 # 398 ILE QG2 399 ASP HN 3.80 1.00e+00 98 ILE QG2 115 LEU QD1 6.00 1.00e+00 # 398 ILE QG2 415 LEU QD1 6.00 1.00e+00 # ASP-99 99 ASP HA 114 ALA QB 3.80 1.00e+00 # XSHEET 399 ASP HA 414 ALA QB 3.80 1.00e+00 99 ASP HB3 101 PHE HZ 5.00 1.00e+00 399 ASP HB3 401 PHE HZ 5.00 1.00e+00 # HIS-100 # PHE-101 101 PHE QR 109 VAL QG1 6.10 1.00e+00 # XSHEET 401 PHE QR 409 VAL QG1 6.10 1.00e+00 101 PHE HD1 112 MET QB 4.10 1.00e+00 # XSHEET 401 PHE HD1 412 MET QB 4.10 1.00e+00 101 PHE HD1 113 ARG HN 5.00 1.00e+00 # 401 PHE HD1 413 ARG HN 5.00 1.00e+00 # ARG-102 102 ARG HN 109 VAL QG1 3.80 1.00e+00 # 402 ARG HN 409 VAL QG1 3.80 1.00e+00 102 ARG HN 111 SER QB 5.80 1.00e+00 # 402 ARG HN 411 SER QB 5.80 1.00e+00 # PHE-103 103 PHE HE1 109 VAL QG2 7.30 1.00e+00 # XSHEET 403 PHE HE1 409 VAL QG2 7.30 1.00e+00 # ASN-104 # GLY-105 # ALA-106 # GLY-107 # LYS-108 # VAL-109 109 VAL HN 109 VAL QG2 3.20 1.00e+00 # INTRARESIDUE 409 VAL HN 409 VAL QG2 3.20 1.00e+00 109 VAL HN 109 VAL HB 2.70 1.00e+00 # INTRARESIDUE 409 VAL HN 409 VAL HB 2.70 1.00e+00 109 VAL HA 109 VAL QG1 3.20 1.00e+00 # INTRARESIDUE 409 VAL HA 409 VAL QG1 3.20 1.00e+00 109 VAL HA 109 VAL QG2 3.20 1.00e+00 # INTRARESIDUE 409 VAL HA 409 VAL QG2 3.20 1.00e+00 109 VAL QG1 111 SER HN 5.50 1.00e+00 # BULGE 409 VAL QG1 411 SER HN 5.50 1.00e+00 109 VAL QG1 112 MET QB 6.30 1.00e+00 # BULGE 409 VAL QG1 412 MET QB 6.30 1.00e+00 109 VAL QG1 112 MET QG 6.30 1.00e+00 # BULGE 409 VAL QG1 412 MET QG 6.30 1.00e+00 # VAL-110 110 VAL HN 109 VAL QG1 3.80 1.00e+00 # BULGE 410 VAL HN 409 VAL QG1 3.80 1.00e+00 # SER-111 {HB1,2 overlap with Ser-85} # MET-112 # ALA-114 114 ALA QB 116 PHE QR 7.80 1.00e+00 # 414 ALA QB 416 PHE QR 7.80 1.00e+00 # LEU-115 115 LEU HA 115 LEU HG 3.30 1.00e+00 # ORIENTS SIDE-CHAIN 415 LEU HA 415 LEU HG 3.30 1.00e+00 # PHE-116 116 PHE QR 117 GLY HN 5.60 1.00e+00 # SEQUENTIAL SIDE-CHAIN 416 PHE QR 417 GLY HN 5.60 1.00e+00 #---LAST b-BULGE--------------------------------------------------- # GLY-117 117 GLY HA1 118 GLU HN 2.70 1.00e+00 # SEQUENTIAL 417 GLY HA1 418 GLU HN 2.70 1.00e+00 117 GLY HA2 118 GLU HN 2.70 1.00e+00 # SEQUENTIAL 417 GLY HA2 418 GLU HN 2.70 1.00e+00 117 GLY HA2 119 LYS HN 5.00 1.00e+00 # HA(i)-HN(i+2) 417 GLY HA2 419 LYS HN 5.00 1.00e+00 # GLU-118 118 GLU HA 120 ASN HN 5.00 1.00e+00 # HA(i)-HN(i+2) 418 GLU HA 420 ASN HN 5.00 1.00e+00 118 GLU HN 119 LYS HN 3.30 1.00e+00 # SEQUENTIAL 418 GLU HN 419 LYS HN 3.30 1.00e+00 118 GLU HA 121 ILE HN 5.00 1.00e+00 # 418 GLU HA 421 ILE HN 5.00 1.00e+00 118 GLU HA 121 ILE QD1 3.80 1.00e+00 # 418 GLU HA 421 ILE QD1 3.80 1.00e+00 # LYS-119 119 LYS HN 120 ASN HN 2.70 1.00e+00 # SEQUENTIAL 419 LYS HN 420 ASN HN 2.70 1.00e+00 119 LYS HA 121 ILE HN 5.00 1.00e+00 # HA(i)-HN(i+2) 419 LYS HA 421 ILE HN 5.00 1.00e+00 # ASN-120 120 ASN HN 121 ILE HN 2.70 1.00e+00 # SEQUENTIAL 420 ASN HN 421 ILE HN 2.70 1.00e+00 120 ASN HA 122 HIS HE1 5.00 1.00e+00 # 420 ASN HA 422 HIS HE1 5.00 1.00e+00 #----b-STRAND (final)---------------------------------------------------------- # ILE-121 121 ILE HN 121 ILE HB 2.70 1.00e+00 # INTRARESIDUE 421 ILE HN 421 ILE HB 2.70 1.00e+00 121 ILE HA 122 HIS HN 2.70 1.00e+00 # SEQUENTIAL 421 ILE HA 422 HIS HN 2.70 1.00e+00 121 ILE QG2 122 HIS HN 3.20 1.00e+00 # SEQUENTIAL 421 ILE QG2 422 HIS HN 3.20 1.00e+00 # 122-HIS 122 HIS HA 123 ALA HN 2.70 1.00e+00 # SEQUENTIAL 422 HIS HA 423 ALA HN 2.70 1.00e+00 # 123-ALA 123 ALA HA 124 GLY HN 2.70 1.00e+00 # SEQUENTIAL 423 ALA HA 424 GLY HN 2.70 1.00e+00 # 124-GLY 124 GLY HA1 125 ALA HN 2.70 1.00e+00 # SEQUENTIAL 424 GLY HA1 425 ALA HN 2.70 1.00e+00 124 GLY HA2 125 ALA HN 2.70 1.00e+00 # SEQUENTIAL 424 GLY HA2 425 ALA HN 2.70 1.00e+00 #------------------------------------------------------------ # INTERMOLECULAR NOEs #------------------------------------------------------------ #VAL-40 40 VAL QG1 375 ALA QB 3.70 1.00e+00 # INTERMOLECULAR 340 VAL QG1 75 ALA QB 3.70 1.00e+00 40 VAL HB 374 VAL QG1 5.50 1.00e+00 # INTERMOLECULAR 340 VAL HB 74 VAL QG1 5.50 1.00e+00 40 VAL QG1 374 VAL QG1 4.30 1.00e+00 # INTERMOLECULAR 340 VAL QG1 74 VAL QG1 4.30 1.00e+00 #GLY-41 41 GLY HA1 375 ALA QB 5.50 1.00e+00 # INTERMOLECULAR 341 GLY HA1 75 ALA QB 5.50 1.00e+00 41 GLY HA2 375 ALA QB 5.50 1.00e+00 # INTERMOLECULAR 341 GLY HA2 75 ALA QB 5.50 1.00e+00 #ARG-72 72 ARG HN 398 ILE QD1 5.50 1.00e+00 # INTERMOLECULAR 372 ARG HN 98 ILE QD1 5.50 1.00e+00 #ALA-73 73 ALA HA 415 LEU QD2 5.50 1.00e+00 # INTERMOLECULAR 373 ALA HA 115 LEU QD2 5.50 1.00e+00 #VAL-74 74 VAL QG2 417 GLY HA1 5.50 1.00e+00 # INTERMOLECULAR 374 VAL QG2 117 GLY HA1 5.50 1.00e+00 74 VAL QG2 417 GLY HA2 5.50 1.00e+00 # INTERMOLECULAR 374 VAL QG2 117 GLY HA2 5.50 1.00e+00 74 VAL QG1 415 LEU QD2 6.00 1.00e+00 # INTERMOLECULAR 374 VAL QG1 115 LEU QD2 6.00 1.00e+00 74 VAL QG1 415 LEU HG 5.50 1.00e+00 # INTERMOLECULAR 374 VAL QG1 115 LEU HG 5.50 1.00e+00 74 VAL QG1 415 LEU HA 5.50 1.00e+00 # INTERMOLECULAR 374 VAL QG1 115 LEU HA 5.50 1.00e+00 74 VAL QG1 416 PHE HN 3.80 1.00e+00 # M-S 374 VAL QG1 116 PHE HN 3.80 1.00e+00 #ALA-78 78 ALA HA 415 LEU QD2 5.50 1.00e+00 # INTERMOLECULAR 378 ALA HA 115 LEU QD2 5.50 1.00e+00 #ALA-79 79 ALA QB 415 LEU QD1 6.00 1.00e+00 # INTERMOLECULAR 379 ALA QB 115 LEU QD1 6.00 1.00e+00 79 ALA QB 415 LEU QD2 6.00 1.00e+00 # INTERMOLECULAR 379 ALA QB 115 LEU QD2 6.00 1.00e+00 79 ALA QB 398 ILE QD1 6.00 1.00e+00 # INTERMOLECULAR 379 ALA QB 98 ILE QD1 6.00 1.00e+00 79 ALA HN 415 LEU QD2 5.50 1.00e+00 # INTERMOLECULAR 379 ALA HN 115 LEU QD2 5.50 1.00e+00 #PHE-80 80 PHE HA 398 ILE QD1 5.50 1.00e+00 # INTERMOLECULAR 380 PHE HA 98 ILE QD1 5.50 1.00e+00 #ALA-81 81 ALA QB 398 ILE QD1 6.00 1.00e+00 # INTERMOLECULAR 381 ALA QB 98 ILE QD1 6.00 1.00e+00 #ILE-98 98 ILE QD1 398 ILE QG2 6.00 1.00e+00 # INTERMOLECULAR 398 ILE QD1 98 ILE QG2 6.00 1.00e+00 #HIS-100 100 HIS HD2 415 LEU QD2 5.50 1.00e+00 # INTERMOLECULAR 400 HIS HD2 115 LEU QD2 5.50 1.00e+00
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