==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 25-MAR-13 4JVG . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE B-RAF; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.LAVOIE,N.THEVAKUMARAN,G.GAVORY,J.LI,A.PADEGANEH,S.GUIRAL, . 1041 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 49211.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 676 64.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 143 13.7 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 . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 8 0.8 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 . 68 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 94 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 324 31.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.4 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 4 0 3 1 0 1 7 0 3 1 2 2 0 4 0 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 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 . 1 0 3 9 5 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 4 0 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 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 B D 0 0 64 0, 0.0 2,-0.5 0, 0.0 320,-0.1 0.000 360.0 360.0 360.0 175.0 4.7 -16.3 45.9 2 449 B D + 0 0 110 1,-0.1 0, 0.0 319,-0.1 0, 0.0 -0.933 360.0 169.8-129.1 113.9 6.4 -14.6 48.8 3 450 B W + 0 0 1 -2,-0.5 69,-1.9 2,-0.1 2,-0.3 0.345 38.9 120.9-100.1 3.4 8.3 -11.4 48.6 4 451 B E B -a 72 0A 92 67,-0.2 69,-0.2 1,-0.0 -2,-0.0 -0.564 55.1-142.8 -72.6 129.7 8.8 -10.6 52.3 5 452 B I - 0 0 2 67,-3.1 69,-0.2 -2,-0.3 3,-0.1 -0.838 24.2-108.5 -97.9 123.2 12.5 -10.4 53.1 6 453 B P > - 0 0 68 0, 0.0 3,-1.3 0, 0.0 4,-0.4 -0.047 48.7 -86.2 -48.2 145.7 13.5 -11.8 56.5 7 454 B D T 3 S+ 0 0 105 1,-0.2 66,-0.0 2,-0.1 -3,-0.0 -0.248 106.3 10.4 -59.6 139.6 14.5 -9.2 59.1 8 455 B G T 3 S+ 0 0 61 -3,-0.1 -1,-0.2 1,-0.1 0, 0.0 0.486 90.8 111.9 77.1 3.6 18.0 -7.8 59.2 9 456 B Q < + 0 0 81 -3,-1.3 -2,-0.1 -4,-0.1 2,-0.1 0.854 64.2 73.5 -73.5 -38.4 19.1 -9.5 55.9 10 457 B I - 0 0 33 -4,-0.4 2,-0.4 -5,-0.1 19,-0.2 -0.382 68.9-151.7 -78.9 156.2 19.4 -6.1 54.2 11 458 B T E -B 28 0A 85 17,-0.8 17,-1.6 -2,-0.1 2,-0.6 -0.990 12.0-138.9-133.2 123.2 22.2 -3.6 54.8 12 459 B V E -B 27 0A 43 -2,-0.4 15,-0.2 15,-0.2 3,-0.1 -0.725 19.7-174.9 -94.7 117.0 21.7 0.1 54.3 13 460 B G E - 0 0 19 13,-2.3 14,-0.1 -2,-0.6 3,-0.1 0.182 49.1 -29.6 -82.7-152.7 24.4 2.2 52.7 14 461 B Q E S- 0 0 49 11,-0.1 12,-1.5 1,-0.1 -1,-0.2 -0.352 74.4 -93.6 -69.4 140.1 24.4 6.0 52.2 15 462 B R E -B 25 0A 89 10,-0.2 10,-0.3 1,-0.2 -1,-0.1 -0.228 36.5-174.0 -51.6 127.6 21.2 7.9 51.9 16 463 B I E - 0 0 87 8,-4.8 2,-0.2 1,-0.4 9,-0.2 0.593 64.5 -25.4 -98.9 -14.9 20.4 8.3 48.2 17 464 B G E -B 24 0A 24 7,-1.2 7,-3.1 133,-0.0 -1,-0.4 -0.868 54.8-139.7 171.5 158.9 17.4 10.6 48.7 18 465 B S E +B 23 0A 85 5,-0.3 5,-0.3 -2,-0.2 132,-0.1 -0.994 17.1 170.2-142.7 130.9 14.7 11.7 51.1 19 466 B G - 0 0 21 3,-4.2 4,-0.2 -2,-0.4 3,-0.2 0.660 48.1-112.1-109.4 -18.6 11.0 12.6 50.8 20 467 B S S S+ 0 0 120 2,-1.2 2,-0.1 0, 0.0 3,-0.1 0.952 119.6 50.2 37.0 67.7 9.4 12.9 54.3 21 468 B F S S+ 0 0 78 16,-0.1 131,-0.1 131,-0.0 17,-0.1 0.216 123.9 4.8-108.7 152.0 7.9 10.6 53.7 22 469 B G - 0 0 6 -3,-0.2 -3,-4.2 15,-0.2 -2,-1.2 0.128 54.0-156.3 99.9 145.6 10.3 8.0 52.4 23 470 B T E -BC 18 37A 17 14,-0.6 14,-2.1 -5,-0.3 2,-0.5 -0.967 9.7-144.1-151.2 140.5 14.1 7.8 52.1 24 471 B V E -BC 17 36A 30 -7,-3.1 -8,-4.8 -2,-0.3 -7,-1.2 -0.946 15.5-175.1-118.4 130.5 16.2 5.7 49.8 25 472 B Y E -BC 15 35A 17 10,-2.3 10,-1.9 -2,-0.5 2,-0.7 -0.765 33.7-111.1-112.7 155.0 19.5 4.2 50.7 26 473 B K E - C 0 34A 41 -12,-1.5 -13,-2.3 -2,-0.3 8,-0.2 -0.821 52.8-176.8 -85.3 117.0 22.0 2.2 48.6 27 474 B G E -BC 12 33A 4 6,-2.7 6,-1.4 -2,-0.7 2,-0.4 -0.398 29.6-128.4-109.3 179.7 21.8 -1.2 50.1 28 475 B K E +BC 11 32A 70 -17,-1.6 -17,-0.8 4,-0.2 2,-0.3 -0.930 38.1 144.3-133.4 112.0 23.3 -4.7 49.9 29 476 B W S S- 0 0 12 2,-1.9 -19,-0.1 -2,-0.4 -2,-0.1 -0.893 89.6 -31.5-138.8 113.9 21.0 -7.7 49.5 30 477 B H S S- 0 0 25 -2,-0.3 2,-0.2 349,-0.1 350,-0.1 0.934 137.0 -21.2 39.2 63.2 22.5 -10.5 47.3 31 478 B G S S- 0 0 3 2,-0.0 -2,-1.9 52,-0.0 2,-0.2 -0.621 117.7 -22.8 100.9-168.6 24.3 -7.8 45.3 32 479 B D E +C 28 0A 51 -4,-0.2 52,-0.6 -2,-0.2 2,-0.3 -0.493 65.5 164.7 -80.6 148.0 23.4 -4.1 45.1 33 480 B V E -CD 27 83A 0 -6,-1.4 -6,-2.7 50,-0.2 2,-0.4 -0.967 32.1-129.3-151.1 165.9 19.9 -2.8 45.8 34 481 B A E -CD 26 82A 17 48,-3.4 48,-3.0 -2,-0.3 2,-0.4 -0.991 26.0-169.3-121.1 135.0 17.9 0.4 46.5 35 482 B V E -CD 25 81A 0 -10,-1.9 -10,-2.3 -2,-0.4 2,-0.5 -0.981 11.7-160.7-128.0 134.6 15.6 0.6 49.5 36 483 B K E +CD 24 80A 39 44,-2.2 44,-2.0 -2,-0.4 2,-0.3 -0.955 23.7 166.2-112.1 129.0 13.0 3.1 50.6 37 484 B M E -CD 23 79A 16 -14,-2.1 2,-0.8 -2,-0.5 -14,-0.6 -0.947 40.9-121.4-140.3 159.4 11.9 3.1 54.2 38 485 B L - 0 0 20 40,-1.1 40,-0.4 -2,-0.3 -2,-0.0 -0.833 22.1-167.3-103.6 101.6 10.0 5.2 56.7 39 486 B N + 0 0 71 -2,-0.8 -1,-0.1 38,-0.1 0, 0.0 0.602 47.0 124.8 -68.4 -12.0 12.5 5.8 59.5 40 487 B V S S- 0 0 65 1,-0.1 -2,-0.1 -3,-0.1 -19,-0.0 -0.226 73.2-122.0 -50.0 134.2 9.7 7.1 61.7 41 488 B T S S+ 0 0 123 1,-0.1 -1,-0.1 36,-0.1 -3,-0.0 0.923 95.4 26.4 -50.3 -52.7 10.0 4.9 64.8 42 489 B A S S- 0 0 58 35,-0.1 2,-0.4 0, 0.0 -1,-0.1 -0.904 91.0-114.4-116.1 140.6 6.5 3.6 64.5 43 490 B P - 0 0 75 0, 0.0 -2,-0.0 0, 0.0 -4,-0.0 -0.617 29.5-140.7 -74.7 128.3 4.6 3.4 61.3 44 491 B T > - 0 0 49 -2,-0.4 4,-2.2 1,-0.1 5,-0.1 -0.223 25.8-107.9 -73.9 169.3 1.6 5.7 61.2 45 492 B P T 4 S+ 0 0 105 0, 0.0 4,-0.5 0, 0.0 -1,-0.1 0.852 120.2 54.9 -65.4 -38.4 -1.7 4.5 59.6 46 493 B Q T >> S+ 0 0 153 2,-0.2 3,-3.4 1,-0.2 4,-0.9 0.998 111.2 41.9 -52.8 -70.7 -1.0 6.8 56.7 47 494 B Q H 3> S+ 0 0 24 1,-0.3 4,-2.3 2,-0.2 5,-0.3 0.876 102.5 66.2 -46.2 -49.0 2.4 5.4 55.9 48 495 B L H 3X S+ 0 0 69 -4,-2.2 4,-1.5 1,-0.2 -1,-0.3 0.714 105.6 50.6 -52.9 -17.2 1.2 1.8 56.5 49 496 B Q H <> S+ 0 0 69 -3,-3.4 4,-3.3 -4,-0.5 5,-0.4 0.943 102.3 52.0 -77.6 -61.3 -0.8 2.8 53.3 50 497 B A H X S+ 0 0 34 -4,-0.9 4,-1.3 1,-0.2 -2,-0.2 0.779 117.5 46.0 -50.0 -27.5 1.9 4.1 51.0 51 498 B F H X S+ 0 0 18 -4,-2.3 4,-2.2 -5,-0.2 5,-0.4 0.963 112.2 46.0 -75.7 -62.5 3.6 0.9 51.8 52 499 B K H X S+ 0 0 128 -4,-1.5 4,-1.9 -5,-0.3 -2,-0.2 0.900 119.5 42.8 -46.5 -49.8 0.7 -1.5 51.4 53 500 B N H X S+ 0 0 107 -4,-3.3 4,-2.3 2,-0.2 -1,-0.2 0.947 111.2 51.1 -65.5 -53.8 -0.3 0.2 48.1 54 501 B E H X S+ 0 0 53 -4,-1.3 4,-2.0 -5,-0.4 -1,-0.2 0.792 114.1 44.7 -61.1 -31.4 3.1 0.6 46.5 55 502 B V H X S+ 0 0 9 -4,-2.2 4,-2.4 2,-0.2 -1,-0.3 0.880 108.0 61.0 -76.4 -37.0 3.9 -3.1 47.1 56 503 B G H < S+ 0 0 35 -4,-1.9 4,-0.5 -5,-0.4 -2,-0.2 0.918 113.5 35.3 -48.8 -47.3 0.5 -3.8 45.9 57 504 B V H >< S+ 0 0 53 -4,-2.3 3,-1.2 1,-0.2 -1,-0.2 0.924 115.8 51.3 -76.6 -46.6 1.4 -2.3 42.5 58 505 B L H >< S+ 0 0 30 -4,-2.0 3,-2.0 1,-0.3 11,-0.3 0.825 98.3 66.2 -66.4 -34.6 5.0 -3.3 42.2 59 506 B R T 3< S+ 0 0 38 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.862 98.6 55.7 -50.3 -35.8 4.4 -6.9 42.8 60 507 B K T < S+ 0 0 72 -3,-1.2 2,-0.5 -4,-0.5 -1,-0.3 0.313 91.3 88.8 -88.8 6.9 2.4 -7.0 39.6 61 508 B T < + 0 0 5 -3,-2.0 8,-0.4 6,-0.1 2,-0.3 -0.928 34.3 156.8-115.5 116.5 5.2 -5.7 37.3 62 509 B R + 0 0 0 -2,-0.5 2,-0.3 269,-0.1 5,-0.1 -0.845 32.4 124.5-129.2 105.2 7.8 -7.7 35.6 63 510 B H > - 0 0 7 3,-0.4 3,-0.5 -2,-0.3 267,-0.1 -0.987 65.1-121.9-157.0 152.5 9.2 -5.9 32.6 64 511 B V T 3 S+ 0 0 35 -2,-0.3 4,-0.1 1,-0.2 -1,-0.1 0.868 114.8 44.4 -62.4 -39.0 12.6 -4.7 31.3 65 512 B N T 3 S+ 0 0 7 79,-0.1 80,-3.8 47,-0.1 2,-0.5 0.458 98.0 82.5 -93.7 -2.5 11.4 -1.1 31.3 66 513 B I B < S-f 145 0B 9 -3,-0.5 -3,-0.4 78,-0.2 80,-0.2 -0.906 95.3-105.5 -96.5 132.6 9.8 -1.2 34.7 67 514 B L - 0 0 33 78,-2.6 2,-0.7 -2,-0.5 -4,-0.1 -0.217 47.7-101.4 -52.5 143.9 12.1 -0.7 37.5 68 515 B L - 0 0 13 -4,-0.1 15,-1.7 -6,-0.1 2,-0.4 -0.645 27.9-151.3 -89.3 113.9 12.6 -4.1 39.2 69 516 B F E + E 0 82A 0 -2,-0.7 13,-0.2 -8,-0.4 3,-0.1 -0.664 20.7 171.4 -78.9 132.4 10.7 -4.7 42.4 70 517 B M E - 0 0 4 11,-2.8 2,-0.3 1,-0.4 12,-0.2 0.797 48.2 -45.4-114.3 -54.1 12.6 -7.2 44.6 71 518 B G E - E 0 81A 0 10,-1.2 10,-3.2 -66,-0.0 -1,-0.4 -0.970 42.1-126.7-172.3 173.8 11.0 -7.5 48.0 72 519 B Y E -aE 4 80A 37 -69,-1.9 -67,-3.1 -2,-0.3 2,-0.3 -0.839 15.8-165.7-128.1 166.0 9.5 -5.8 51.0 73 520 B S E - E 0 79A 9 6,-2.2 6,-3.1 -2,-0.3 -69,-0.0 -0.992 11.7-177.9-153.6 154.3 10.1 -5.8 54.7 74 521 B T + 0 0 47 -2,-0.3 -1,-0.1 4,-0.3 -70,-0.0 0.815 61.0 68.7-113.5 -58.4 8.4 -4.7 58.0 75 522 B K S S+ 0 0 159 1,-0.2 3,-0.2 2,-0.1 -2,-0.0 0.804 101.8 37.0 -52.0 -59.6 10.1 -5.2 61.3 76 523 B P S S- 0 0 74 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.943 143.3 -42.0 -61.0 -41.7 13.3 -3.0 61.6 77 524 B Q S S- 0 0 66 -35,-0.0 -38,-0.1 2,-0.0 -36,-0.1 -0.811 79.5 -77.2-176.6 152.2 11.2 -0.3 59.8 78 525 B L + 0 0 10 -40,-0.4 -40,-1.1 -2,-0.2 2,-0.3 -0.254 62.3 175.5 -61.4 139.1 8.9 -0.7 56.8 79 526 B A E -DE 37 73A 4 -6,-3.1 -6,-2.2 -42,-0.2 2,-0.4 -0.998 29.5-153.6-152.0 152.8 10.9 -1.0 53.6 80 527 B I E -DE 36 72A 8 -44,-2.0 -44,-2.2 -2,-0.3 2,-0.4 -0.994 17.2-152.8-130.3 131.6 10.8 -1.6 49.8 81 528 B V E +DE 35 71A 0 -10,-3.2 -11,-2.8 -2,-0.4 -10,-1.2 -0.875 19.4 162.6-111.5 132.3 13.6 -3.1 47.8 82 529 B T E -DE 34 69A 24 -48,-3.0 -48,-3.4 -2,-0.4 -13,-0.2 -0.904 45.1 -78.5-136.9 167.3 14.5 -2.6 44.1 83 530 B Q E -D 33 0A 6 -15,-1.7 2,-0.5 -2,-0.3 -50,-0.2 -0.202 44.2-121.9 -59.5 153.1 17.4 -3.2 41.9 84 531 B W - 0 0 55 -52,-0.6 2,-0.4 -51,-0.1 -52,-0.1 -0.897 32.3-168.3 -99.3 130.0 20.2 -0.6 42.0 85 532 B C - 0 0 15 -2,-0.5 2,-0.5 2,-0.1 52,-0.1 -0.947 17.6-138.8-122.2 140.6 20.9 1.0 38.7 86 533 B E + 0 0 112 -2,-0.4 53,-3.8 2,-0.0 54,-0.7 -0.836 64.2 65.9 -91.3 132.6 23.7 3.2 37.5 87 534 B G S S- 0 0 29 -2,-0.5 2,-0.3 51,-0.2 51,-0.2 -0.846 74.5 -87.6 148.7-177.6 22.7 6.2 35.4 88 535 B S - 0 0 27 49,-0.4 49,-1.2 -2,-0.3 5,-0.1 -0.913 40.9 -91.8-126.9 157.6 20.7 9.4 35.6 89 536 B S B > -G 136 0B 26 -2,-0.3 4,-2.2 47,-0.2 47,-0.2 -0.184 35.5-118.5 -58.7 151.3 17.0 10.3 35.2 90 537 B L H > S+ 0 0 0 45,-2.9 4,-3.0 42,-0.7 5,-0.2 0.925 118.1 58.6 -56.3 -45.4 16.0 11.5 31.8 91 538 B Y H >>S+ 0 0 74 41,-2.1 4,-2.2 44,-0.3 5,-1.1 0.926 106.3 51.0 -49.3 -45.5 15.1 14.8 33.3 92 539 B H H >5S+ 0 0 82 40,-0.2 4,-1.5 1,-0.2 -2,-0.2 0.966 111.0 44.2 -56.8 -58.5 18.7 14.9 34.3 93 540 B H H <5S+ 0 0 10 -4,-2.2 4,-0.2 3,-0.2 -1,-0.2 0.863 121.2 41.3 -57.1 -38.4 20.2 14.1 30.9 94 541 B L H <5S+ 0 0 25 -4,-3.0 3,-0.3 -5,-0.2 -2,-0.2 0.993 136.0 8.3 -74.6 -68.6 17.8 16.5 29.2 95 542 B H H <5S+ 0 0 56 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.702 130.4 51.9 -89.5 -21.3 17.6 19.6 31.4 96 543 B A S < - 0 0 124 -2,-0.4 4,-2.4 1,-0.1 3,-0.5 -0.414 33.9-112.2 -56.7 142.6 21.6 11.2 18.7 103 550 B M H > S+ 0 0 26 1,-0.2 4,-4.1 2,-0.2 5,-0.3 0.883 120.0 62.5 -47.0 -39.8 18.1 11.2 17.4 104 551 B K H > S+ 0 0 135 2,-0.2 4,-3.1 1,-0.2 -1,-0.2 0.956 106.1 43.4 -50.5 -54.1 18.4 7.4 17.3 105 552 B K H > S+ 0 0 101 -3,-0.5 4,-3.6 2,-0.2 5,-0.3 0.970 114.7 49.9 -55.1 -55.7 18.9 7.4 21.1 106 553 B L H X S+ 0 0 9 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.929 112.1 47.2 -48.9 -54.0 16.1 9.9 21.6 107 554 B I H X S+ 0 0 4 -4,-4.1 4,-2.5 1,-0.2 3,-0.4 0.955 114.3 47.2 -53.2 -53.8 13.7 7.9 19.4 108 555 B D H X S+ 0 0 47 -4,-3.1 4,-3.6 1,-0.3 5,-0.3 0.889 105.7 58.1 -57.5 -45.0 14.7 4.6 21.2 109 556 B I H X S+ 0 0 11 -4,-3.6 4,-2.2 1,-0.2 -1,-0.3 0.916 110.5 45.5 -47.1 -45.4 14.2 6.3 24.6 110 557 B A H X S+ 0 0 2 -4,-2.0 4,-2.4 -3,-0.4 -2,-0.3 0.939 111.8 51.1 -65.2 -47.3 10.7 7.0 23.4 111 558 B R H X S+ 0 0 61 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.947 112.6 45.7 -54.6 -53.6 10.3 3.4 22.1 112 559 B Q H X S+ 0 0 18 -4,-3.6 4,-2.6 1,-0.2 -1,-0.2 0.887 111.6 52.1 -57.3 -43.2 11.5 1.9 25.4 113 560 B T H X S+ 0 0 1 -4,-2.2 4,-3.2 -5,-0.3 -1,-0.2 0.890 110.7 47.8 -63.5 -37.8 9.3 4.2 27.4 114 561 B A H X S+ 0 0 0 -4,-2.4 4,-3.6 2,-0.2 5,-0.3 0.894 109.2 52.9 -70.5 -41.5 6.2 3.3 25.3 115 562 B R H X S+ 0 0 25 -4,-2.6 4,-1.8 -5,-0.2 -2,-0.2 0.933 113.7 45.7 -52.5 -48.1 7.0 -0.4 25.7 116 563 B G H X S+ 0 0 0 -4,-2.6 4,-1.7 -5,-0.2 -2,-0.2 0.966 116.1 43.6 -59.9 -53.3 7.1 0.3 29.4 117 564 B M H X S+ 0 0 0 -4,-3.2 4,-2.0 1,-0.2 5,-0.2 0.850 109.4 55.8 -64.5 -39.3 3.9 2.3 29.5 118 565 B D H X S+ 0 0 16 -4,-3.6 4,-2.8 1,-0.2 -1,-0.2 0.933 105.7 54.9 -58.9 -43.0 2.0 -0.1 27.2 119 566 B Y H X S+ 0 0 8 -4,-1.8 4,-2.0 -5,-0.3 -2,-0.2 0.938 107.7 47.0 -54.8 -55.9 2.8 -2.8 29.7 120 567 B L H ><>S+ 0 0 10 -4,-1.7 5,-1.6 2,-0.2 3,-0.8 0.962 112.7 48.9 -48.7 -63.0 1.4 -1.0 32.7 121 568 B H H ><5S+ 0 0 14 -4,-2.0 3,-2.4 1,-0.3 -1,-0.2 0.889 109.1 52.5 -47.6 -51.2 -1.8 -0.1 31.0 122 569 B A H 3<5S+ 0 0 58 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.901 109.3 50.2 -50.3 -39.6 -2.3 -3.6 29.7 123 570 B K T <<5S- 0 0 47 -4,-2.0 -1,-0.3 -3,-0.8 -2,-0.2 0.318 125.0-110.0 -87.3 8.7 -1.9 -4.7 33.4 124 571 B S T < 5S+ 0 0 94 -3,-2.4 2,-0.5 1,-0.2 -3,-0.3 0.872 71.3 143.3 65.4 43.8 -4.5 -2.0 34.2 125 572 B I < - 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0 0 76 1,-0.2 3,-1.5 2,-0.1 4,-0.2 -0.689 28.0-168.4 -90.0 107.6 71.1 -29.9 78.0 1004 678 D L G > S+ 0 0 40 -2,-0.9 3,-2.7 1,-0.3 -1,-0.2 0.734 77.0 78.9 -71.3 -22.4 71.6 -26.5 79.6 1005 679 D S G 3 S+ 0 0 81 1,-0.3 -1,-0.3 -3,-0.1 4,-0.1 0.511 85.8 65.8 -63.8 -5.1 75.1 -26.1 78.2 1006 680 D K G < S+ 0 0 107 -3,-1.5 -1,-0.3 2,-0.1 -2,-0.2 0.627 75.0 112.8 -86.6 -16.6 73.3 -25.1 75.0 1007 681 D V S < S- 0 0 16 -3,-2.7 -30,-0.2 -4,-0.2 -34,-0.1 -0.248 83.3 -97.9 -56.9 141.6 71.8 -22.0 76.7 1008 682 D R > - 0 0 81 -32,-1.1 3,-1.7 1,-0.1 -1,-0.1 -0.375 30.9-122.6 -63.7 141.9 73.3 -18.8 75.1 1009 683 D S T 3 S+ 0 0 121 1,-0.3 -1,-0.1 -3,-0.1 -2,-0.1 0.792 105.4 60.6 -58.3 -34.3 76.1 -17.4 77.2 1010 684 D N T 3 S+ 0 0 94 -34,-0.1 -1,-0.3 2,-0.1 -2,-0.1 0.396 73.7 117.9 -83.1 4.0 74.6 -14.0 77.8 1011 685 D C S < S- 0 0 12 -3,-1.7 5,-0.1 -35,-0.1 -4,-0.0 -0.624 77.4-107.1 -69.9 121.3 71.6 -15.5 79.6 1012 686 D P > - 0 0 24 0, 0.0 4,-1.9 0, 0.0 3,-0.3 -0.124 20.4-127.0 -50.6 143.5 71.6 -14.1 83.2 1013 687 D K H > S+ 0 0 175 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.940 108.8 54.9 -58.6 -52.8 72.6 -16.6 85.8 1014 688 D R H > S+ 0 0 112 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.793 110.9 50.7 -53.7 -28.4 69.6 -16.1 88.1 1015 689 D M H > S+ 0 0 0 -3,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.924 107.6 48.4 -72.7 -50.5 67.6 -16.9 84.9 1016 690 D K H X S+ 0 0 75 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.814 113.8 49.1 -64.6 -31.7 69.4 -20.1 84.0 1017 691 D R H X S+ 0 0 132 -4,-2.5 4,-1.5 2,-0.2 -1,-0.2 0.945 108.6 52.1 -70.7 -47.5 69.0 -21.3 87.5 1018 692 D L H >X S+ 0 0 8 -4,-1.7 4,-1.5 -5,-0.3 3,-0.6 0.928 108.9 51.8 -51.9 -51.5 65.3 -20.5 87.6 1019 693 D M H >X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.3 3,-1.6 0.964 109.7 47.6 -44.8 -64.0 64.9 -22.4 84.4 1020 694 D A H 3< S+ 0 0 25 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.697 106.6 59.8 -56.5 -20.4 66.6 -25.5 85.9 1021 695 D E H << S+ 0 0 71 -4,-1.5 3,-0.4 -3,-0.6 -1,-0.3 0.807 106.7 45.9 -76.8 -30.5 64.3 -25.0 89.0 1022 696 D C H << S+ 0 0 0 -3,-1.6 -2,-0.2 -4,-1.5 -1,-0.2 0.825 110.5 53.2 -75.7 -34.6 61.3 -25.4 86.8 1023 697 D L S < S+ 0 0 6 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.324 74.2 133.8 -88.3 5.3 62.7 -28.5 85.0 1024 698 D K - 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