==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 18-SEP-12 4H58 . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE B-RAF; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.VASBINDER,B.AQUILA,M.AUGUSTIN,T.CHUENG,D.COOK,L.DREW,B.FAU . 797 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37632.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 516 64.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 104 13.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 52 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 238 29.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 1 2 3 0 0 1 4 1 2 2 2 0 0 3 0 0 3 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 1 1 9 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 3 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 447 A D 0 0 89 0, 0.0 2,-0.5 0, 0.0 587,-0.1 0.000 360.0 360.0 360.0 147.6 -0.9 119.1 79.9 2 448 A D + 0 0 104 1,-0.1 0, 0.0 2,-0.1 0, 0.0 -0.964 360.0 176.2-123.7 113.6 0.8 117.2 77.1 3 449 A W + 0 0 11 -2,-0.5 69,-1.3 2,-0.1 2,-0.2 0.197 34.4 134.8 -96.3 12.0 4.6 117.9 76.7 4 450 A E B -a 72 0A 86 67,-0.2 69,-0.2 1,-0.1 -2,-0.1 -0.465 51.0-140.8 -63.4 131.3 5.0 115.3 73.9 5 451 A I - 0 0 6 67,-2.5 69,-0.3 -2,-0.2 5,-0.1 -0.884 19.1-121.1-102.4 112.5 7.1 117.0 71.2 6 452 A P > - 0 0 72 0, 0.0 3,-1.1 0, 0.0 4,-0.2 0.040 37.0 -84.9 -44.2 152.5 5.9 116.0 67.7 7 453 A D T 3 S+ 0 0 88 1,-0.2 66,-0.0 2,-0.1 0, 0.0 -0.081 108.5 24.6 -58.9 157.8 8.3 114.4 65.2 8 454 A G T 3 S+ 0 0 77 1,-0.1 -1,-0.2 -3,-0.1 -3,-0.0 0.140 90.3 105.9 76.7 -20.2 10.6 116.4 63.0 9 455 A Q < + 0 0 84 -3,-1.1 2,-0.3 -4,-0.1 -2,-0.1 0.808 64.5 70.6 -65.9 -30.9 10.7 119.4 65.4 10 456 A I - 0 0 39 -4,-0.2 2,-0.6 -5,-0.1 19,-0.2 -0.615 59.3-157.0 -97.1 143.2 14.2 118.8 66.9 11 457 A T E -B 28 0A 101 17,-1.8 17,-1.2 -2,-0.3 2,-0.2 -0.901 22.9-153.3-114.9 99.8 17.6 119.4 65.2 12 458 A V E +B 27 0A 74 -2,-0.6 15,-0.3 15,-0.2 2,-0.1 -0.454 21.1 168.8 -80.5 143.1 20.1 117.2 67.2 13 459 A G E + 0 0 43 13,-2.9 14,-0.1 1,-0.2 -1,-0.1 -0.029 35.1 4.4-127.2-134.8 23.8 118.1 67.3 14 460 A Q E - 0 0 165 11,-0.1 12,-2.0 1,-0.1 -1,-0.2 -0.271 68.0-109.2 -72.9 139.2 27.1 117.4 69.0 15 461 A R E +B 25 0A 185 10,-0.2 10,-0.2 1,-0.1 -1,-0.1 -0.140 36.2 170.0 -57.7 156.5 27.6 114.6 71.5 16 462 A I E - 0 0 104 8,-1.9 2,-0.3 1,-0.5 9,-0.2 0.549 54.5 -35.1-140.3 -43.2 28.1 115.5 75.2 17 463 A G E -B 24 0A 35 7,-0.9 7,-2.7 2,-0.0 2,-0.7 -0.972 55.9 -92.7-170.3 178.1 27.9 112.4 77.5 18 464 A S - 0 0 110 -2,-0.3 5,-0.3 5,-0.3 18,-0.1 -0.805 47.0-161.1-108.9 88.9 26.2 109.0 78.1 19 465 A G > - 0 0 9 -2,-0.7 3,-3.2 18,-0.1 18,-0.1 -0.252 38.8 -81.4 -71.0 157.5 23.3 109.8 80.4 20 466 A S T 3 S+ 0 0 63 1,-0.3 -1,-0.1 130,-0.1 3,-0.0 0.661 129.0 24.0 -26.1 -55.5 21.5 107.2 82.5 21 467 A F T 3 S- 0 0 31 29,-0.0 -1,-0.3 30,-0.0 2,-0.2 0.408 133.4 -46.6-100.0 1.3 19.2 105.9 79.7 22 468 A G S < S- 0 0 18 -3,-3.2 2,-0.4 16,-0.1 16,-0.3 -0.806 83.4 -24.1 174.3-132.0 21.4 106.9 76.7 23 469 A T E - C 0 37A 21 14,-3.2 14,-1.0 -5,-0.3 2,-0.3 -0.955 42.6-142.4-125.2 135.3 23.4 109.7 75.0 24 470 A V E +BC 17 36A 30 -7,-2.7 -8,-1.9 -2,-0.4 -7,-0.9 -0.728 23.2 172.7 -94.3 142.1 23.2 113.5 75.5 25 471 A Y E -BC 15 35A 17 10,-0.9 10,-2.0 -2,-0.3 2,-0.3 -0.934 37.0-108.1-135.2 163.9 23.6 116.0 72.7 26 472 A K E + C 0 34A 75 -12,-2.0 -13,-2.9 -2,-0.3 2,-0.3 -0.692 52.6 164.4 -80.4 147.7 23.3 119.7 72.1 27 473 A G E -BC 12 33A 5 6,-1.7 6,-2.1 -2,-0.3 2,-0.4 -0.919 33.3-109.6-155.1 178.6 20.2 120.4 69.9 28 474 A K E +BC 11 32A 93 -17,-1.2 -17,-1.8 -2,-0.3 4,-0.2 -0.986 42.0 136.3-131.0 135.4 17.7 123.0 68.7 29 475 A W S S- 0 0 17 2,-2.6 -19,-0.1 -2,-0.4 -2,-0.1 -0.642 93.8 -22.5-174.1 103.1 14.0 123.5 69.5 30 476 A H S S- 0 0 26 -2,-0.2 2,-0.2 561,-0.0 617,-0.1 0.895 138.0 -28.2 42.2 47.0 12.8 127.1 70.2 31 477 A G S S- 0 0 14 52,-0.0 -2,-2.6 2,-0.0 2,-0.2 -0.642 112.1 -23.4 115.9-173.3 16.5 127.8 71.1 32 478 A D E +C 28 0A 66 -2,-0.2 52,-0.7 -4,-0.2 2,-0.3 -0.533 67.7 166.8 -72.0 136.4 19.3 125.7 72.4 33 479 A V E -CD 27 83A 1 -6,-2.1 -6,-1.7 -2,-0.2 2,-0.4 -0.852 34.6-118.8-137.0 172.5 18.4 122.6 74.4 34 480 A A E -CD 26 82A 14 48,-2.2 48,-1.9 -2,-0.3 2,-0.4 -0.919 23.3-160.7-109.0 145.2 19.8 119.4 75.8 35 481 A V E -CD 25 81A 4 -10,-2.0 -10,-0.9 -2,-0.4 2,-0.3 -0.847 5.2-166.1-132.6 97.8 18.5 116.1 74.5 36 482 A K E +CD 24 80A 19 44,-1.4 44,-2.9 -2,-0.4 2,-0.3 -0.687 30.6 169.6 -76.8 136.1 19.1 112.9 76.6 37 483 A M E -CD 23 79A 11 -14,-1.0 -14,-3.2 -2,-0.3 2,-0.6 -0.963 43.2-128.2-164.8 129.9 18.2 110.1 74.3 38 484 A L E - D 0 78A 12 40,-1.2 40,-0.6 -2,-0.3 -16,-0.1 -0.734 22.1-152.3 -81.9 116.2 18.3 106.3 73.7 39 485 A N S S+ 0 0 65 -2,-0.6 2,-0.4 38,-0.1 -1,-0.1 0.611 71.5 75.8 -65.9 -17.3 19.9 105.6 70.3 40 486 A V - 0 0 79 2,-0.1 38,-0.4 1,-0.1 -2,-0.1 -0.809 60.8-157.6-102.2 136.4 18.1 102.3 69.7 41 487 A T S S+ 0 0 100 -2,-0.4 -1,-0.1 36,-0.1 -2,-0.1 0.286 80.2 96.4 -88.4 3.9 14.4 102.0 68.7 42 488 A A + 0 0 64 2,-0.0 2,-0.6 1,-0.0 -2,-0.1 -0.842 60.2 170.7 -82.4 90.7 14.8 98.5 70.1 43 489 A P - 0 0 45 0, 0.0 5,-0.0 0, 0.0 -2,-0.0 -0.814 21.0-154.8-116.3 92.6 13.3 99.7 73.5 44 490 A T >> - 0 0 66 -2,-0.6 4,-2.6 1,-0.1 3,-1.7 -0.340 35.6-105.3 -63.6 142.9 12.6 96.9 76.0 45 491 A P T 34 S+ 0 0 111 0, 0.0 -1,-0.1 0, 0.0 4,-0.0 0.446 124.2 62.3 -45.7 -3.3 9.9 97.6 78.7 46 492 A Q T 3> S+ 0 0 162 3,-0.1 4,-1.1 2,-0.1 5,-0.1 0.832 113.4 31.6 -83.6 -46.9 12.9 97.9 81.0 47 493 A Q H <> S+ 0 0 62 -3,-1.7 4,-2.2 2,-0.2 5,-0.2 0.921 121.0 51.5 -70.4 -48.3 14.2 100.9 79.0 48 494 A L H X S+ 0 0 84 -4,-2.6 4,-0.8 1,-0.2 -1,-0.2 0.579 110.9 49.0 -71.0 -12.0 10.7 102.1 78.0 49 495 A Q H > S+ 0 0 95 -5,-0.4 4,-1.2 2,-0.2 -1,-0.2 0.737 107.7 52.8 -95.3 -31.0 9.5 102.1 81.6 50 496 A A H >X S+ 0 0 47 -4,-1.1 4,-2.7 2,-0.2 3,-0.7 0.972 110.6 49.2 -60.6 -54.6 12.6 104.0 83.0 51 497 A F H 3X S+ 0 0 11 -4,-2.2 4,-2.0 1,-0.3 5,-0.2 0.900 108.4 52.3 -47.8 -51.9 11.9 106.7 80.4 52 498 A K H 3X S+ 0 0 151 -4,-0.8 4,-1.0 1,-0.2 -1,-0.3 0.815 113.3 46.5 -58.9 -31.4 8.2 106.9 81.3 53 499 A N H X S+ 0 0 10 -4,-2.7 4,-3.0 1,-0.2 3,-0.9 0.933 111.3 48.8 -55.9 -47.5 12.0 110.0 84.4 55 501 A V H 3X S+ 0 0 6 -4,-2.0 4,-2.2 1,-0.3 -1,-0.2 0.868 104.9 58.6 -58.5 -41.8 9.5 112.1 82.5 56 502 A G H 3< S+ 0 0 25 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.742 113.4 39.3 -61.7 -25.0 6.9 111.7 85.3 57 503 A V H X< S+ 0 0 8 -4,-1.0 3,-2.5 -3,-0.9 4,-0.3 0.893 112.4 53.1 -88.6 -54.2 9.4 113.2 87.7 58 504 A L H >< S+ 0 0 6 -4,-3.0 3,-1.4 1,-0.3 11,-0.4 0.824 102.9 61.0 -48.8 -37.2 10.8 116.0 85.4 59 505 A R T 3< S+ 0 0 75 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.1 0.503 100.7 54.6 -76.4 -1.4 7.2 117.1 84.8 60 506 A K T < S+ 0 0 96 -3,-2.5 2,-0.7 -5,-0.1 -1,-0.3 0.374 89.8 91.2-104.9 0.6 6.7 117.9 88.5 61 507 A T < + 0 0 1 -3,-1.4 8,-0.5 -4,-0.3 2,-0.4 -0.882 36.6 153.7-106.8 109.9 9.8 120.1 88.8 62 508 A R + 0 0 0 -2,-0.7 2,-0.3 536,-0.1 3,-0.1 -0.844 32.5 120.7-131.0 94.2 9.2 123.8 88.2 63 509 A H > - 0 0 9 -2,-0.4 3,-1.3 3,-0.3 534,-0.1 -0.990 67.9-120.4-157.1 150.1 12.0 125.7 90.1 64 510 A V T 3 S+ 0 0 27 -2,-0.3 4,-0.1 1,-0.3 -1,-0.1 0.904 114.5 46.6 -61.7 -41.4 14.8 128.0 89.3 65 511 A N T 3 S+ 0 0 14 79,-0.1 80,-2.0 47,-0.1 2,-0.4 0.289 98.8 79.1 -88.0 5.7 17.4 125.6 90.7 66 512 A I B < S-f 145 0B 3 -3,-1.3 -3,-0.3 78,-0.2 2,-0.2 -0.938 95.6-101.2-107.8 142.8 16.1 122.5 88.9 67 513 A L - 0 0 17 78,-2.3 2,-0.5 -2,-0.4 -6,-0.1 -0.414 46.0-107.9 -64.1 127.1 17.0 122.0 85.2 68 514 A L - 0 0 10 -2,-0.2 15,-1.9 -4,-0.1 2,-0.3 -0.435 27.0-149.4 -65.3 111.2 14.0 123.0 83.2 69 515 A F E + E 0 82A 0 -2,-0.5 13,-0.2 -8,-0.5 3,-0.1 -0.594 22.1 170.5 -67.6 139.8 12.2 120.1 81.6 70 516 A M E - 0 0 5 11,-2.5 2,-0.3 1,-0.3 12,-0.2 0.678 49.4 -46.1-124.4 -43.6 10.6 121.1 78.3 71 517 A G E - E 0 81A 0 10,-1.0 10,-2.5 -66,-0.1 2,-0.4 -0.991 41.3-113.4-176.3-179.7 9.4 117.9 76.5 72 518 A Y E -aE 4 80A 32 -69,-1.3 -67,-2.5 -2,-0.3 2,-0.3 -0.994 11.2-154.3-133.9 137.8 9.7 114.3 75.3 73 519 A S E + E 0 79A 7 6,-1.7 6,-2.1 -2,-0.4 -69,-0.0 -0.761 11.1 177.6 -96.7 151.1 10.0 112.5 72.0 74 520 A T + 0 0 57 1,-0.5 -1,-0.2 -2,-0.3 6,-0.0 0.631 59.8 76.5-110.1 -63.5 8.9 108.9 71.5 75 521 A K S S+ 0 0 141 1,-0.1 -1,-0.5 3,-0.1 2,-0.3 -0.614 98.2 12.2 -79.4 149.2 9.5 108.6 67.8 76 522 A P S S- 0 0 88 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.783 139.3 -13.2 -74.4 -47.5 12.1 108.3 66.2 77 523 A Q S S- 0 0 52 -2,-0.3 2,-0.2 -36,-0.0 -38,-0.1 -0.771 85.4 -92.5-108.0 154.7 14.3 107.6 69.2 78 524 A L E +D 38 0A 15 -40,-0.6 -40,-1.2 -38,-0.4 2,-0.3 -0.537 56.9 175.4 -66.9 136.5 13.2 108.1 72.8 79 525 A A E -DE 37 73A 8 -6,-2.1 -6,-1.7 -42,-0.2 2,-0.4 -0.999 29.4-160.2-152.0 143.3 14.2 111.6 74.0 80 526 A I E -DE 36 72A 4 -44,-2.9 -44,-1.4 -2,-0.3 2,-0.4 -0.956 19.6-153.7-120.0 141.5 14.0 114.0 76.9 81 527 A V E +DE 35 71A 1 -10,-2.5 -11,-2.5 -2,-0.4 -10,-1.0 -0.942 18.6 162.9-123.5 139.3 14.6 117.8 76.4 82 528 A T E -DE 34 69A 16 -48,-1.9 -48,-2.2 -2,-0.4 -13,-0.2 -0.918 44.2 -71.2-144.4 168.2 15.8 120.5 78.8 83 529 A Q E -D 33 0A 14 -15,-1.9 2,-0.6 -2,-0.3 -50,-0.2 -0.244 49.9-119.8 -57.2 150.5 17.2 124.0 79.0 84 530 A W - 0 0 55 -52,-0.7 2,-0.9 -51,-0.1 -52,-0.1 -0.875 20.7-140.0 -99.5 122.7 20.9 124.3 77.9 85 531 A C > - 0 0 14 -2,-0.6 3,-1.5 53,-0.1 2,-1.0 -0.731 2.7-149.2 -92.2 106.2 23.3 125.6 80.5 86 532 A E T 3 S+ 0 0 98 -2,-0.9 53,-2.7 1,-0.2 54,-0.9 -0.602 87.8 43.7 -63.5 98.5 25.9 128.0 79.2 87 533 A G T 3 S- 0 0 23 -2,-1.0 -1,-0.2 52,-0.2 51,-0.1 0.275 97.0-125.4 143.6 -14.5 28.7 127.1 81.7 88 534 A S < - 0 0 53 -3,-1.5 49,-3.0 49,-0.1 52,-0.1 -0.078 49.3 -35.9 73.9-174.7 28.9 123.3 82.0 89 535 A S B > -G 136 0B 13 47,-0.3 4,-1.5 1,-0.1 47,-0.3 -0.367 49.2-115.6 -81.6 161.4 28.7 121.3 85.2 90 536 A L H > S+ 0 0 0 45,-3.2 4,-2.4 42,-0.9 5,-0.2 0.756 116.3 61.0 -60.9 -29.0 30.1 122.1 88.6 91 537 A Y H >>S+ 0 0 62 41,-0.7 4,-3.1 44,-0.4 5,-1.0 0.947 102.4 49.9 -63.7 -50.6 32.4 119.1 88.2 92 538 A H H >>S+ 0 0 59 3,-0.2 5,-2.7 1,-0.2 4,-0.8 0.905 114.0 45.7 -53.4 -46.3 34.0 120.6 85.1 93 539 A H H <5S+ 0 0 9 -4,-1.5 6,-1.7 3,-0.2 -2,-0.2 0.915 120.0 37.5 -67.4 -46.1 34.6 123.9 87.0 94 540 A L H <5S+ 0 0 10 -4,-2.4 -2,-0.2 4,-0.2 -1,-0.2 0.872 134.5 14.1 -73.8 -41.3 36.0 122.4 90.2 95 541 A H H <5S+ 0 0 32 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.1 0.754 125.9 43.0-115.1 -30.5 38.1 119.5 88.9 96 542 A I T < - 0 0 150 1,-0.1 4,-2.3 4,-0.0 3,-0.3 -0.511 31.7-114.6 -71.0 150.6 35.4 133.1 95.4 103 549 A M H > S+ 0 0 18 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.747 116.0 54.5 -63.8 -24.1 34.3 131.8 98.8 104 550 A I H > S+ 0 0 87 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.909 107.4 48.6 -75.2 -40.7 31.0 133.7 98.7 105 551 A K H > S+ 0 0 41 -3,-0.3 4,-3.1 2,-0.2 -2,-0.2 0.900 109.6 54.4 -64.5 -40.1 30.1 132.2 95.3 106 552 A L H X S+ 0 0 1 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.973 108.1 48.1 -52.4 -57.6 30.9 128.7 96.8 107 553 A I H X S+ 0 0 0 -4,-1.9 4,-3.2 1,-0.2 -1,-0.2 0.837 113.6 48.7 -54.4 -35.6 28.5 129.3 99.7 108 554 A D H X S+ 0 0 45 -4,-1.8 4,-3.6 2,-0.2 5,-0.3 0.912 106.6 53.7 -71.5 -45.3 25.9 130.4 97.2 109 555 A I H X S+ 0 0 0 -4,-3.1 4,-2.3 2,-0.2 -2,-0.2 0.909 114.4 44.8 -53.5 -42.7 26.4 127.4 94.9 110 556 A A H X S+ 0 0 0 -4,-2.5 4,-2.9 -5,-0.2 5,-0.3 0.979 112.0 50.6 -61.9 -59.6 25.8 125.4 98.1 111 557 A R H X S+ 0 0 67 -4,-3.2 4,-1.9 1,-0.2 -2,-0.2 0.918 115.1 44.1 -37.7 -59.2 22.8 127.6 99.1 112 558 A Q H X S+ 0 0 21 -4,-3.6 4,-2.4 2,-0.2 -1,-0.2 0.897 110.8 52.1 -61.0 -47.3 21.2 127.1 95.7 113 559 A T H X S+ 0 0 0 -4,-2.3 4,-2.3 -5,-0.3 -1,-0.2 0.934 110.5 50.0 -56.0 -47.5 21.9 123.4 95.4 114 560 A A H X S+ 0 0 0 -4,-2.9 4,-3.1 1,-0.2 -1,-0.2 0.875 107.7 54.9 -55.0 -40.8 20.2 123.0 98.8 115 561 A Q H X S+ 0 0 22 -4,-1.9 4,-2.7 -5,-0.3 -2,-0.2 0.933 107.9 47.8 -61.0 -48.9 17.3 125.0 97.5 116 562 A G H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.935 115.1 45.4 -55.7 -49.8 16.7 122.8 94.5 117 563 A M H X S+ 0 0 0 -4,-2.3 4,-3.5 2,-0.2 5,-0.3 0.942 110.8 52.6 -62.3 -49.7 16.9 119.6 96.7 118 564 A D H X S+ 0 0 21 -4,-3.1 4,-2.4 1,-0.2 -1,-0.2 0.925 111.8 46.4 -50.5 -50.7 14.7 121.0 99.3 119 565 A Y H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.932 113.7 49.9 -56.0 -48.3 12.1 121.8 96.6 120 566 A L H <>S+ 0 0 0 -4,-2.8 5,-2.1 1,-0.2 -2,-0.2 0.888 112.0 46.9 -55.9 -45.9 12.6 118.3 95.2 121 567 A H H ><5S+ 0 0 14 -4,-3.5 3,-0.9 3,-0.2 -1,-0.2 0.793 108.5 54.3 -73.4 -29.9 12.2 116.7 98.6 122 568 A A H 3<5S+ 0 0 58 -4,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.928 105.7 52.9 -66.0 -42.7 9.1 118.7 99.4 123 569 A K T 3<5S- 0 0 61 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.420 125.8-113.2 -68.5 3.4 7.6 117.4 96.1 124 570 A S T < 5 + 0 0 52 -3,-0.9 30,-0.6 1,-0.2 2,-0.4 0.898 69.0 143.6 65.5 46.7 8.6 114.0 97.7 125 571 A I E < -I 153 0C 0 -5,-2.1 2,-0.6 -8,-0.2 28,-0.2 -0.962 40.7-154.3-121.0 129.3 11.3 113.3 95.1 126 572 A I E -I 152 0C 19 26,-2.6 26,-1.5 -2,-0.4 51,-0.1 -0.923 4.4-159.4-102.0 121.5 14.6 111.5 95.8 127 573 A H - 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0 0 40 -3,-3.3 18,-0.1 21,-0.1 17,-0.0 -0.725 67.4-128.4 -88.6 126.7 27.0 107.3 97.8 163 620 A A >> - 0 0 1 -2,-0.5 4,-1.7 16,-0.3 3,-0.7 -0.275 30.0-108.4 -61.5 153.1 26.2 107.1 101.4 164 621 A P H 3> S+ 0 0 4 0, 0.0 4,-2.5 0, 0.0 -1,-0.1 0.878 116.4 57.1 -55.5 -42.9 27.4 104.0 103.1 165 622 A E H 3> S+ 0 0 10 76,-0.3 4,-1.9 1,-0.2 5,-0.3 0.812 107.6 49.7 -63.0 -27.9 24.0 102.3 103.5 166 623 A V H <4 S+ 0 0 5 -3,-0.7 -1,-0.2 2,-0.2 9,-0.1 0.885 111.3 47.9 -72.9 -40.7 23.5 102.6 99.8 167 624 A I H < S+ 0 0 30 -4,-1.7 -2,-0.2 1,-0.1 -1,-0.2 0.822 114.6 50.8 -64.4 -31.1 26.9 101.1 99.2 168 625 A R H < S- 0 0 112 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.999 93.8-152.1 -71.4 -73.4 25.8 98.4 101.7 169 626 A M < + 0 0 111 -4,-1.9 2,-0.3 1,-0.2 -3,-0.1 0.921 37.3 140.1 95.3 79.4 22.4 97.2 100.5 170 627 A Q S S+ 0 0 176 -5,-0.3 -1,-0.2 0, 0.0 -2,-0.1 -0.788 70.7 28.0-136.8 115.5 19.5 95.7 102.4 171 628 A D S S- 0 0 109 -2,-0.3 0, 0.0 3,-0.0 0, 0.0 0.036 84.8-115.9 153.0 -24.8 15.9 96.8 101.4 172 629 A K S S+ 0 0 210 1,-0.0 3,-0.0 0, 0.0 -1,-0.0 0.473 115.6 73.6 63.4 8.2 15.9 97.8 97.6 173 630 A N + 0 0 96 1,-0.1 -7,-0.1 -7,-0.0 -2,-0.0 -0.173 44.9 123.0-148.1 37.1 15.1 101.0 99.6 174 631 A P + 0 0 3 0, 0.0 2,-0.2 0, 0.0 -8,-0.1 0.651 56.4 102.4 -76.0 -13.8 18.3 102.3 101.3 175 632 A Y + 0 0 51 -9,-0.1 2,-0.3 -10,-0.1 3,-0.0 -0.486 45.6 146.7 -71.7 136.3 17.6 105.5 99.5 176 633 A S > - 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