==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 07-MAR-12 4E26 . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE B-RAF; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.QIN,P.XIE,C.VENTOCILLA,G.ZHOU,A.VULTUR,Q.CHEN,M.HERLYN,J.W . 534 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24989.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 342 64.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 12.9 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), 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 . 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 . 39 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 156 29.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.5 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 0 2 2 0 0 0 4 0 1 2 1 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 2 4 4 2 1 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 . 2 1 2 1 1 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 1 448 A D 0 0 151 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 85.3 5.2 -45.9 3.4 2 449 A D - 0 0 84 1,-0.1 0, 0.0 2,-0.0 0, 0.0 0.246 360.0-113.3 -51.7-179.1 3.0 -42.9 2.5 3 450 A W S S+ 0 0 20 2,-0.1 69,-1.5 68,-0.0 2,-0.6 0.190 72.4 129.4-106.2 13.5 4.3 -39.3 2.6 4 451 A E B -a 72 0A 72 67,-0.2 69,-0.2 1,-0.1 3,-0.1 -0.602 60.7-130.4 -73.3 112.6 2.0 -38.4 5.5 5 452 A I - 0 0 4 67,-2.8 69,-0.2 -2,-0.6 3,-0.1 -0.425 29.2-103.8 -64.5 134.3 4.2 -36.8 8.1 6 453 A P > - 0 0 76 0, 0.0 3,-0.6 0, 0.0 4,-0.2 -0.360 52.7 -87.5 -60.3 141.3 3.7 -38.3 11.5 7 454 A D T 3 S+ 0 0 90 1,-0.2 66,-0.0 2,-0.1 -3,-0.0 -0.093 103.6 16.5 -54.5 143.0 1.6 -36.0 13.7 8 455 A G T 3 S+ 0 0 73 -3,-0.1 -1,-0.2 2,-0.1 3,-0.0 0.820 92.8 102.2 66.6 35.1 3.1 -33.2 15.8 9 456 A Q < + 0 0 90 -3,-0.6 2,-0.4 -4,-0.1 -2,-0.1 0.645 57.0 86.0-115.3 -25.9 6.5 -33.1 14.1 10 457 A I - 0 0 37 -4,-0.2 2,-0.4 19,-0.1 19,-0.2 -0.649 57.3-167.4 -84.0 127.2 6.2 -30.1 11.9 11 458 A T B -E 28 0B 81 17,-2.1 17,-2.3 -2,-0.4 2,-0.4 -0.885 6.3-153.5-111.9 143.6 7.0 -26.7 13.5 12 459 A V + 0 0 66 -2,-0.4 15,-0.2 15,-0.3 3,-0.1 -0.928 21.3 155.1-121.9 145.9 6.0 -23.4 11.9 13 460 A G + 0 0 41 1,-0.4 14,-0.2 -2,-0.4 -1,-0.1 -0.060 48.1 33.6-131.5-127.8 7.5 -19.9 12.1 14 461 A Q S S- 0 0 138 12,-0.4 2,-1.4 1,-0.2 12,-1.3 0.023 70.3-127.0 -37.5 136.5 7.8 -16.8 10.1 15 462 A R - 0 0 120 10,-0.2 10,-0.2 1,-0.2 -1,-0.2 -0.562 29.4-177.9 -92.0 71.4 4.6 -16.2 8.0 16 463 A I - 0 0 87 -2,-1.4 2,-0.3 7,-0.1 9,-0.2 0.660 57.2 -43.7 -43.5 -23.7 6.3 -15.8 4.6 17 464 A G - 0 0 21 7,-1.6 7,-0.4 -3,-0.1 2,-0.1 -0.999 46.2-116.5 175.1-176.5 3.0 -15.2 3.0 18 465 A S + 0 0 75 -2,-0.3 2,-0.2 5,-0.3 6,-0.2 -0.332 26.8 158.8-124.9-153.9 -0.7 -15.7 2.3 19 466 A G > - 0 0 45 -2,-0.1 3,-0.9 1,-0.1 -2,-0.0 -0.731 54.6 -85.8 145.0 166.3 -2.9 -16.7 -0.7 20 467 A S T 3 S+ 0 0 109 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 0.847 125.1 48.5 -70.4 -34.8 -6.2 -18.1 -1.8 21 468 A F T 3 S- 0 0 58 1,-0.3 -1,-0.3 -3,-0.1 2,-0.1 -0.187 129.9 -66.0 -99.3 40.3 -4.9 -21.7 -1.4 22 469 A G < - 0 0 3 -3,-0.9 -1,-0.3 2,-0.0 2,-0.3 -0.120 57.2 -78.8 100.6 162.7 -3.4 -21.2 2.0 23 470 A T E -B 37 0A 2 14,-0.6 14,-2.3 -3,-0.1 -5,-0.3 -0.787 38.8-129.9-104.2 146.7 -0.6 -19.2 3.6 24 471 A V E +B 36 0A 46 -7,-0.4 -7,-1.6 -2,-0.3 2,-0.2 -0.620 24.6 179.7 -95.8 153.1 3.1 -20.1 3.5 25 472 A Y E -B 35 0A 45 10,-1.6 10,-0.8 -10,-0.2 2,-0.3 -0.787 33.9-120.9-138.2 179.0 5.6 -20.3 6.4 26 473 A K + 0 0 66 -12,-1.3 -12,-0.4 -2,-0.2 8,-0.2 -0.674 54.1 153.1-125.7 73.7 9.2 -21.1 7.1 27 474 A G - 0 0 1 6,-0.3 6,-1.7 -2,-0.3 2,-0.3 0.095 37.6-108.8 -87.4-158.2 8.9 -24.0 9.5 28 475 A K B +EF 11 32B 118 -17,-2.3 -17,-2.1 4,-0.2 4,-0.2 -1.000 37.3 150.7-143.4 140.9 11.1 -27.0 10.4 29 476 A W S S- 0 0 12 2,-2.8 -19,-0.1 -2,-0.3 -2,-0.0 -0.581 90.6 -22.6-167.4 93.6 11.0 -30.7 9.8 30 477 A H S S- 0 0 28 -2,-0.1 2,-0.1 3,-0.0 361,-0.1 0.983 139.4 -18.9 60.0 57.8 14.4 -32.4 9.6 31 478 A G S S- 0 0 16 2,-0.0 -2,-2.8 52,-0.0 2,-0.0 -0.391 116.2 -31.1 101.4 176.6 16.1 -29.1 8.7 32 479 A D B +F 28 0B 78 -4,-0.2 52,-0.7 -2,-0.1 2,-0.3 -0.330 66.7 167.6 -67.9 148.9 14.4 -26.0 7.3 33 480 A V E - C 0 83A 0 -6,-1.7 2,-0.5 50,-0.2 -6,-0.3 -0.955 37.2-112.4-153.3 167.5 11.3 -26.4 5.1 34 481 A A E - C 0 82A 13 48,-3.1 48,-2.5 -2,-0.3 2,-0.5 -0.941 31.5-161.1-108.6 123.5 8.5 -24.4 3.6 35 482 A V E -BC 25 81A 0 -10,-0.8 -10,-1.6 -2,-0.5 2,-0.7 -0.926 7.1-164.0-112.0 125.2 5.1 -25.2 5.1 36 483 A K E +BC 24 80A 30 44,-2.7 44,-2.3 -2,-0.5 -12,-0.2 -0.923 24.9 171.7-107.5 111.9 1.9 -24.3 3.3 37 484 A M E -BC 23 79A 25 -14,-2.3 -14,-0.6 -2,-0.7 2,-0.5 -0.429 35.7-116.7-111.1-173.4 -1.1 -24.5 5.6 38 485 A L - 0 0 22 40,-0.6 40,-0.2 -16,-0.2 -17,-0.0 -0.955 14.8-161.2-130.4 108.1 -4.8 -23.8 5.9 39 486 A N + 0 0 106 -2,-0.5 -1,-0.1 38,-0.1 0, 0.0 0.857 58.7 106.0 -54.3 -43.4 -5.7 -21.1 8.5 40 487 A V S S- 0 0 43 1,-0.1 -2,-0.1 2,-0.1 0, 0.0 0.117 70.8-135.2 -41.2 151.6 -9.4 -22.2 8.6 41 488 A T S S+ 0 0 151 1,-0.3 -1,-0.1 36,-0.1 -2,-0.0 0.759 96.4 22.1 -82.3 -27.6 -10.7 -24.1 11.6 42 489 A A S S- 0 0 67 35,-0.0 -1,-0.3 0, 0.0 -2,-0.1 -0.901 86.8-127.3-144.5 110.3 -12.7 -26.6 9.4 43 490 A P - 0 0 57 0, 0.0 -5,-0.0 0, 0.0 -4,-0.0 -0.292 24.3-126.7 -58.9 134.6 -11.7 -27.1 5.7 44 491 A T > - 0 0 56 1,-0.1 4,-2.2 4,-0.0 5,-0.2 -0.298 29.6-102.5 -74.0 166.2 -14.5 -26.7 3.2 45 492 A P H > S+ 0 0 107 0, 0.0 4,-0.9 0, 0.0 -1,-0.1 0.847 122.0 49.0 -61.5 -34.6 -15.1 -29.5 0.8 46 493 A Q H > S+ 0 0 136 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.858 109.8 51.8 -73.8 -33.6 -13.5 -27.7 -2.1 47 494 A Q H > S+ 0 0 49 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.929 105.9 53.0 -67.0 -46.1 -10.4 -26.9 -0.0 48 495 A L H X S+ 0 0 82 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.856 112.3 49.2 -56.1 -32.0 -9.9 -30.5 1.1 49 496 A Q H X S+ 0 0 91 -4,-0.9 4,-3.2 2,-0.2 -2,-0.2 0.914 107.7 49.7 -74.3 -46.1 -10.0 -31.2 -2.7 50 497 A A H X S+ 0 0 22 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.898 112.8 51.5 -59.8 -38.4 -7.5 -28.5 -3.7 51 498 A F H X S+ 0 0 23 -4,-2.8 4,-2.3 2,-0.2 5,-0.2 0.980 111.7 43.9 -61.4 -57.9 -5.3 -30.0 -1.0 52 499 A K H X S+ 0 0 121 -4,-2.3 4,-3.0 1,-0.2 -2,-0.2 0.927 111.8 53.9 -55.2 -48.1 -5.6 -33.5 -2.2 53 500 A N H X S+ 0 0 65 -4,-3.2 4,-1.8 1,-0.2 -1,-0.2 0.875 109.7 47.0 -56.1 -42.3 -5.1 -32.6 -5.8 54 501 A E H X S+ 0 0 17 -4,-2.1 4,-3.9 2,-0.2 5,-0.2 0.945 113.3 47.5 -66.3 -47.3 -1.9 -30.7 -5.1 55 502 A V H X S+ 0 0 10 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.913 110.1 54.4 -59.8 -41.1 -0.5 -33.5 -3.1 56 503 A G H < S+ 0 0 31 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.876 115.9 37.7 -60.1 -39.2 -1.5 -36.0 -5.8 57 504 A V H >< S+ 0 0 6 -4,-1.8 3,-1.6 -5,-0.2 -2,-0.2 0.925 115.7 52.5 -77.4 -47.3 0.4 -34.0 -8.4 58 505 A L H >< S+ 0 0 5 -4,-3.9 3,-2.0 1,-0.3 11,-0.3 0.881 102.6 57.8 -57.9 -42.3 3.4 -33.1 -6.1 59 506 A R T 3< S+ 0 0 51 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.1 0.596 97.6 63.8 -67.7 -8.1 4.1 -36.7 -5.1 60 507 A K T < S+ 0 0 56 -3,-1.6 2,-0.4 -5,-0.2 -1,-0.3 0.475 89.9 89.5 -92.4 -0.2 4.5 -37.6 -8.7 61 508 A T < + 0 0 3 -3,-2.0 8,-0.3 -4,-0.2 2,-0.1 -0.825 33.6 154.7-109.1 136.6 7.5 -35.4 -9.1 62 509 A R + 0 0 1 -2,-0.4 2,-0.3 280,-0.1 5,-0.1 -0.635 33.5 124.1-152.4 82.2 11.2 -36.1 -8.5 63 510 A H > - 0 0 9 3,-0.3 3,-2.6 -2,-0.1 278,-0.0 -0.988 63.7-124.2-150.1 137.0 13.4 -33.7 -10.6 64 511 A V T 3 S+ 0 0 40 -2,-0.3 4,-0.1 1,-0.3 -1,-0.1 0.717 111.9 51.6 -54.4 -24.1 16.1 -31.3 -9.7 65 512 A N T 3 S+ 0 0 3 79,-0.1 80,-2.3 2,-0.1 2,-0.5 0.234 96.1 82.1-100.5 18.0 14.3 -28.4 -11.3 66 513 A I B < S-g 145 0C 4 -3,-2.6 -3,-0.3 78,-0.3 80,-0.2 -0.985 94.6-104.6-121.0 125.3 11.1 -29.0 -9.4 67 514 A L - 0 0 21 78,-2.1 2,-0.5 -2,-0.5 -2,-0.1 -0.229 49.6-106.6 -46.7 128.8 10.7 -27.7 -5.9 68 515 A L - 0 0 19 -4,-0.1 15,-2.3 -6,-0.1 2,-0.4 -0.487 26.6-149.0 -72.8 114.1 11.1 -30.8 -3.7 69 516 A F E + D 0 82A 0 -2,-0.5 13,-0.2 -8,-0.3 3,-0.1 -0.635 21.4 171.8 -78.7 132.4 7.9 -32.1 -2.1 70 517 A M E - 0 0 4 11,-2.8 2,-0.3 1,-0.4 12,-0.2 0.707 50.4 -56.4-113.9 -31.3 8.7 -33.8 1.2 71 518 A G E - D 0 81A 0 10,-1.8 10,-3.8 -66,-0.0 -1,-0.4 -0.978 38.8-119.9 169.5 178.5 5.3 -34.5 2.8 72 519 A Y E -aD 4 80A 30 -69,-1.5 -67,-2.8 -2,-0.3 2,-0.3 -0.931 12.0-155.0-141.9 163.4 1.9 -33.4 4.0 73 520 A S E + D 0 79A 5 6,-2.0 6,-2.7 -2,-0.3 -2,-0.0 -0.995 17.8 166.4-141.9 143.1 -0.1 -33.4 7.2 74 521 A T + 0 0 47 -2,-0.3 -1,-0.1 4,-0.2 4,-0.1 0.659 65.3 73.9-122.9 -40.8 -3.8 -33.4 7.9 75 522 A K S S+ 0 0 131 1,-0.2 3,-0.1 2,-0.0 -2,-0.0 0.908 110.5 26.9 -44.9 -65.8 -4.3 -34.3 11.6 76 523 A P S S- 0 0 74 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.990 143.1 -43.4 -63.4 -52.5 -3.2 -31.0 13.1 77 524 A Q S S- 0 0 84 -35,-0.0 2,-0.4 2,-0.0 -4,-0.1 -0.950 74.7 -72.5-165.7 163.4 -4.2 -29.1 10.0 78 525 A L + 0 0 11 -2,-0.3 -40,-0.6 -40,-0.2 2,-0.4 -0.541 63.5 167.5 -69.2 123.6 -3.8 -29.5 6.2 79 526 A A E -CD 37 73A 1 -6,-2.7 -6,-2.0 -2,-0.4 2,-0.5 -0.996 30.6-158.3-145.6 138.3 -0.2 -28.8 5.4 80 527 A I E -CD 36 72A 7 -44,-2.3 -44,-2.7 -2,-0.4 2,-0.5 -0.967 16.8-158.2-114.1 123.2 2.1 -29.3 2.4 81 528 A V E +CD 35 71A 0 -10,-3.8 -11,-2.8 -2,-0.5 -10,-1.8 -0.901 17.4 167.9-107.3 125.2 5.8 -29.4 3.3 82 529 A T E -CD 34 69A 19 -48,-2.5 -48,-3.1 -2,-0.5 -13,-0.2 -0.854 44.5 -79.3-127.6 163.4 8.5 -28.7 0.6 83 530 A Q E -C 33 0A 9 -15,-2.3 2,-0.7 -2,-0.3 -50,-0.2 -0.225 49.9-113.6 -57.8 152.0 12.2 -28.0 0.7 84 531 A W - 0 0 57 -52,-0.7 2,-0.2 -51,-0.1 -1,-0.1 -0.837 29.2-137.2 -94.9 116.6 13.1 -24.5 1.8 85 532 A C - 0 0 20 -2,-0.7 2,-0.7 53,-0.1 52,-0.1 -0.492 6.3-140.2 -75.6 137.1 14.7 -22.5 -1.0 86 533 A E + 0 0 95 -2,-0.2 53,-2.9 2,-0.1 54,-0.5 -0.867 69.6 10.5 -98.2 117.7 17.7 -20.4 -0.3 87 534 A G E S-H 138 0C 53 -2,-0.7 2,-0.3 51,-0.2 51,-0.1 -0.921 93.5 -50.6 123.8-147.3 17.6 -17.1 -2.2 88 535 A S E -H 137 0C 37 49,-0.5 49,-2.5 -2,-0.4 52,-0.2 -0.810 47.1 -95.5-130.7 172.4 14.9 -15.4 -4.3 89 536 A S E > -H 136 0C 18 -2,-0.3 4,-2.3 47,-0.2 47,-0.3 -0.462 38.8-111.3 -82.0 159.0 12.5 -16.0 -7.1 90 537 A L H > S+ 0 0 0 45,-3.2 4,-2.9 42,-0.6 5,-0.2 0.842 120.1 59.0 -59.2 -31.9 13.4 -15.0 -10.7 91 538 A Y H >>S+ 0 0 58 41,-1.8 4,-3.1 44,-0.3 5,-0.8 0.947 106.4 45.2 -61.2 -50.9 10.8 -12.3 -10.4 92 539 A H H >>S+ 0 0 67 40,-0.2 5,-1.5 3,-0.2 4,-0.9 0.897 115.6 47.2 -60.8 -43.4 12.5 -10.7 -7.4 93 540 A H H <5S+ 0 0 14 -4,-2.3 6,-3.4 3,-0.2 4,-0.2 0.947 119.9 38.9 -64.1 -48.2 15.9 -11.0 -9.1 94 541 A L H <5S+ 0 0 11 -4,-2.9 -2,-0.2 4,-0.2 -3,-0.2 0.940 132.9 13.8 -70.7 -50.0 14.7 -9.6 -12.4 95 542 A H H <5S+ 0 0 34 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.1 0.713 124.6 45.7-106.0 -21.5 12.2 -6.8 -11.4 96 543 A I T <> - 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