==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE,TOXIN 31-OCT-09 3KI1 . COMPND 2 MOLECULE: CHOLIX TOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR R.JORGENSEN,P.R.EDWARDS,A.R.MERRILL . 196 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10789.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 122 62.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 3.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 16.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 15 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 37 18.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 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 0 0 PARALLEL BRIDGES PER LADDER . 1 0 2 0 2 0 0 1 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 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 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 1 423 A G 0 0 107 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-175.3 48.1 61.2 10.0 2 424 A S + 0 0 111 1,-0.1 2,-1.1 0, 0.0 0, 0.0 0.876 360.0 62.4 -75.6 -38.6 48.5 59.9 13.6 3 425 A H S S+ 0 0 125 16,-0.1 2,-0.3 12,-0.0 -1,-0.1 -0.802 78.2 135.1 -85.5 102.8 45.4 61.4 15.1 4 426 A M - 0 0 112 -2,-1.1 2,-0.0 10,-0.4 15,-0.0 -0.898 54.0-125.3-159.9 116.5 43.0 59.4 12.9 5 427 A A - 0 0 16 -2,-0.3 2,-0.5 160,-0.1 9,-0.2 -0.332 20.8-146.7 -56.6 142.1 39.8 57.6 13.8 6 428 A V E -A 13 0A 66 7,-2.6 7,-3.0 -2,-0.0 2,-0.6 -0.979 6.6-149.1-116.1 118.3 39.7 53.9 12.7 7 429 A I E +A 12 0A 26 -2,-0.5 5,-0.2 5,-0.2 89,-0.0 -0.794 24.8 169.8 -86.9 123.5 36.3 52.6 11.7 8 430 A T E > -A 11 0A 37 3,-1.6 3,-2.0 -2,-0.6 86,-0.2 -0.753 52.3 -97.5-121.1 169.2 35.8 48.9 12.5 9 431 A P T 3 S+ 0 0 63 0, 0.0 85,-2.6 0, 0.0 33,-0.2 0.803 127.1 54.5 -57.7 -24.5 32.6 46.6 12.5 10 432 A Q T 3 S- 0 0 108 1,-0.3 2,-0.1 83,-0.3 85,-0.1 0.228 124.0 -93.6 -96.9 19.4 32.5 47.3 16.2 11 433 A G E < -A 8 0A 8 -3,-2.0 -3,-1.6 83,-0.4 -1,-0.3 -0.440 65.7 -24.5 103.5-175.8 32.5 51.1 15.8 12 434 A V E -A 7 0A 46 83,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.491 58.2-179.9 -75.2 135.0 35.1 53.9 15.8 13 435 A T E +A 6 0A 57 -7,-3.0 -7,-2.6 -2,-0.2 -2,-0.0 -0.789 57.3 37.5-122.9 171.6 38.4 53.3 17.6 14 436 A N S S+ 0 0 114 -2,-0.3 -10,-0.4 -9,-0.2 2,-0.2 0.892 87.0 113.6 56.2 48.3 41.5 55.5 18.1 15 437 A W + 0 0 34 -3,-0.2 2,-0.2 -10,-0.1 -1,-0.1 -0.730 39.0 178.7-157.0 93.9 39.4 58.7 18.5 16 438 A T > - 0 0 73 -2,-0.2 4,-2.3 1,-0.1 5,-0.2 -0.508 43.4-108.8 -93.4 165.3 39.2 60.7 21.8 17 439 A Y H > S+ 0 0 52 1,-0.2 4,-3.5 2,-0.2 5,-0.3 0.898 120.2 58.1 -58.4 -40.1 37.3 64.0 22.4 18 440 A Q H > S+ 0 0 160 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.936 107.6 46.8 -58.7 -40.5 40.6 65.9 22.6 19 441 A E H > S+ 0 0 32 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.904 113.6 48.3 -65.0 -45.7 41.5 64.6 19.0 20 442 A L H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 -2,-0.2 0.929 109.5 52.5 -59.2 -46.6 38.0 65.6 17.7 21 443 A E H X S+ 0 0 64 -4,-3.5 4,-2.6 1,-0.2 5,-0.2 0.913 108.4 49.6 -59.5 -43.9 38.2 69.1 19.3 22 444 A A H X S+ 0 0 58 -4,-2.0 4,-2.0 -5,-0.3 -1,-0.2 0.900 112.1 49.2 -62.1 -37.7 41.6 69.8 17.7 23 445 A T H X S+ 0 0 41 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.916 109.8 51.6 -65.3 -42.5 40.1 68.7 14.3 24 446 A H H X S+ 0 0 18 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.911 109.7 49.1 -58.8 -45.6 37.1 70.9 14.8 25 447 A Q H X S+ 0 0 70 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.902 110.1 50.7 -64.4 -42.2 39.2 73.9 15.5 26 448 A A H X S+ 0 0 41 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.942 110.1 50.0 -59.4 -45.9 41.4 73.3 12.5 27 449 A L H <>S+ 0 0 28 -4,-2.5 5,-2.4 1,-0.2 -2,-0.2 0.909 110.2 52.0 -58.9 -41.7 38.2 73.0 10.3 28 450 A T H ><5S+ 0 0 64 -4,-2.5 3,-1.8 1,-0.2 -2,-0.2 0.930 107.6 50.0 -58.2 -51.1 36.9 76.3 11.8 29 451 A R H 3<5S+ 0 0 191 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.896 108.2 56.0 -54.5 -40.0 40.1 78.2 11.0 30 452 A E T 3<5S- 0 0 150 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.418 124.9-102.7 -76.4 -1.2 39.8 76.8 7.5 31 453 A G T < 5S+ 0 0 8 -3,-1.8 73,-3.0 1,-0.3 2,-0.3 0.750 75.3 136.4 88.8 22.9 36.3 78.3 7.1 32 454 A Y E < -B 103 0B 73 -5,-2.4 2,-0.4 71,-0.3 -1,-0.3 -0.786 36.4-156.1 -99.9 150.7 34.1 75.2 7.6 33 455 A V E -B 102 0B 40 69,-2.6 69,-2.4 -2,-0.3 2,-0.2 -0.991 18.8-118.9-131.0 132.2 31.0 75.2 9.8 34 456 A F E +B 101 0B 8 -2,-0.4 67,-0.3 67,-0.2 3,-0.1 -0.443 31.8 172.3 -68.3 134.5 29.3 72.2 11.5 35 457 A V E - 0 0 0 65,-3.0 2,-0.3 1,-0.4 66,-0.2 0.516 51.6 -55.2-123.4 -7.4 25.8 71.7 10.3 36 458 A G E -B 100 0B 0 64,-1.0 64,-2.9 29,-0.1 -1,-0.4 -0.873 53.1 -72.2 155.0 172.8 24.7 68.4 11.9 37 459 A Y E -BC 99 64B 6 27,-3.1 27,-2.2 -2,-0.3 2,-0.4 -0.718 28.5-161.2 -93.8 146.9 25.2 64.7 12.7 38 460 A H E -B 98 0B 33 60,-2.4 60,-2.6 -2,-0.3 2,-0.4 -0.982 8.5-160.3-126.8 119.7 24.7 61.8 10.2 39 461 A G E +B 97 0B 7 -2,-0.4 2,-0.3 58,-0.2 58,-0.2 -0.811 25.8 137.2-101.2 139.8 24.2 58.2 11.6 40 462 A T E -B 96 0B 14 56,-2.2 56,-2.9 -2,-0.4 131,-0.2 -0.907 51.2 -66.6-159.1 179.4 24.8 55.1 9.5 41 463 A N > - 0 0 42 34,-0.3 4,-2.2 -2,-0.3 54,-0.2 -0.356 52.1-104.0 -73.2 168.5 26.3 51.6 9.4 42 464 A H H > S+ 0 0 37 1,-0.2 4,-1.2 2,-0.2 5,-0.1 0.767 117.7 51.3 -71.4 -28.3 30.0 51.0 9.7 43 465 A V H > S+ 0 0 93 2,-0.2 4,-1.6 1,-0.2 3,-0.4 0.960 113.6 42.4 -71.6 -54.3 30.5 50.2 5.9 44 466 A A H > S+ 0 0 31 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.867 109.1 61.7 -58.0 -36.2 28.7 53.4 4.6 45 467 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.902 102.8 48.5 -60.7 -40.5 30.4 55.5 7.3 46 468 A Q H X S+ 0 0 72 -4,-1.2 4,-2.1 -3,-0.4 -1,-0.2 0.919 110.4 52.4 -64.8 -40.1 33.9 54.6 5.9 47 469 A T H X S+ 0 0 88 -4,-1.6 4,-2.1 1,-0.2 -2,-0.2 0.929 111.4 45.9 -59.0 -45.2 32.6 55.5 2.4 48 470 A I H < S+ 0 0 27 -4,-2.5 115,-0.4 1,-0.2 -1,-0.2 0.892 110.0 52.2 -71.1 -40.1 31.3 59.0 3.5 49 471 A V H < S+ 0 0 38 -4,-2.2 -1,-0.2 -5,-0.2 114,-0.2 0.889 109.2 52.9 -63.7 -37.8 34.4 59.9 5.5 50 472 A N H < S- 0 0 118 -4,-2.1 2,-0.3 1,-0.3 -2,-0.2 0.946 136.3 -30.3 -56.6 -52.0 36.5 59.0 2.3 51 473 A R < - 0 0 184 -4,-2.1 2,-0.5 -5,-0.1 -1,-0.3 -0.868 58.5-121.0-171.9 129.6 34.3 61.4 0.1 52 474 A I + 0 0 9 109,-0.4 -4,-0.1 -2,-0.3 109,-0.1 -0.702 48.8 153.6 -78.3 124.4 30.7 62.5 0.3 53 475 A A 0 0 37 -2,-0.5 -2,-0.1 105,-0.0 102,-0.0 -0.987 360.0 360.0-150.1 149.8 29.0 61.5 -3.0 54 476 A P 0 0 115 0, 0.0 7,-0.0 0, 0.0 5,-0.0 -0.362 360.0 360.0 -61.7 360.0 25.4 60.7 -4.1 55 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 56 487 A E > 0 0 188 0, 0.0 3,-2.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -57.5 14.5 61.1 -5.8 57 488 A K T 3 + 0 0 92 1,-0.3 77,-0.4 75,-0.1 0, 0.0 0.886 360.0 35.9 -49.1 -45.6 12.5 64.2 -5.1 58 489 A W T 3 S+ 0 0 65 75,-0.1 -1,-0.3 74,-0.1 60,-0.0 0.081 90.9 143.1-100.9 24.4 13.8 64.4 -1.5 59 490 A G < + 0 0 23 -3,-2.0 75,-0.4 93,-0.1 2,-0.3 -0.299 22.9 88.3 -66.1 147.0 17.3 63.1 -2.4 60 491 A G S S- 0 0 12 94,-0.2 2,-0.6 73,-0.1 94,-0.2 -0.920 81.5 -55.2 155.1-175.6 20.3 64.6 -0.6 61 492 A L E -E 153 0C 7 92,-2.4 92,-2.7 -2,-0.3 2,-0.4 -0.868 53.3-145.0 -94.8 121.7 22.5 64.0 2.5 62 493 A Y E +E 152 0C 85 -2,-0.6 2,-0.3 90,-0.2 90,-0.2 -0.735 26.4 162.5 -92.2 132.2 20.5 64.0 5.6 63 494 A V E -E 151 0C 6 88,-2.5 88,-2.8 -2,-0.4 2,-0.4 -0.911 20.9-151.5-138.0 168.8 21.7 65.3 8.9 64 495 A A B -C 37 0B 2 -27,-2.2 -27,-3.1 -2,-0.3 6,-0.1 -0.997 15.6-149.3-141.9 137.0 20.3 66.4 12.2 65 496 A T S S+ 0 0 25 -2,-0.4 2,-0.7 -29,-0.3 -1,-0.1 0.800 90.4 74.0 -73.6 -25.3 21.5 69.0 14.8 66 497 A H S >> S- 0 0 79 83,-0.4 3,-1.5 1,-0.2 4,-0.9 -0.806 80.7-148.3 -89.4 111.7 19.9 66.9 17.6 67 498 A A H 3> S+ 0 0 5 -2,-0.7 4,-2.6 1,-0.3 5,-0.2 0.816 90.2 64.9 -52.3 -38.3 22.3 63.9 18.0 68 499 A E H 3> S+ 0 0 81 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.859 96.9 58.0 -59.4 -32.0 19.5 61.4 19.0 69 500 A V H <4 S+ 0 0 33 -3,-1.5 4,-0.4 1,-0.2 3,-0.3 0.955 111.3 40.8 -59.9 -48.9 17.9 61.8 15.6 70 501 A A H >< S+ 0 0 4 -4,-0.9 3,-1.7 1,-0.2 4,-0.5 0.885 109.0 60.7 -67.8 -36.4 21.1 60.7 13.8 71 502 A H H >< S+ 0 0 4 -4,-2.6 3,-1.1 1,-0.3 -1,-0.2 0.843 93.2 65.5 -63.4 -31.6 21.7 57.9 16.5 72 503 A G T 3< S+ 0 0 31 -4,-1.7 -1,-0.3 -3,-0.3 -2,-0.2 0.746 109.6 38.7 -56.6 -23.8 18.4 56.3 15.5 73 504 A Y T < S+ 0 0 137 -3,-1.7 2,-2.1 -4,-0.4 -1,-0.2 0.390 84.8 104.5-106.1 -3.1 19.9 55.6 12.1 74 505 A A S < S+ 0 0 0 -3,-1.1 97,-2.1 -4,-0.5 21,-0.9 -0.404 71.9 74.5 -82.8 61.5 23.5 54.7 13.3 75 506 A R S S- 0 0 33 -2,-2.1 -34,-0.3 19,-0.2 2,-0.2 -0.988 90.3 -89.0-164.0 155.1 23.0 50.9 12.7 76 507 A I - 0 0 33 -2,-0.3 19,-0.1 14,-0.2 3,-0.1 -0.564 39.9-164.3 -65.7 137.2 22.7 48.0 10.3 77 508 A K + 0 0 89 -2,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.614 59.5 39.5-108.3 -15.4 18.9 47.9 9.5 78 509 A E S S- 0 0 155 7,-0.0 2,-0.2 12,-0.0 -1,-0.2 -1.000 70.3-128.0-143.8 138.7 18.4 44.4 8.0 79 510 A G - 0 0 17 5,-0.5 6,-0.1 -2,-0.3 5,-0.0 -0.574 10.0-163.9 -82.9 145.0 19.6 40.9 8.6 80 511 A T + 0 0 104 -2,-0.2 3,-0.1 4,-0.1 -1,-0.1 0.336 56.9 100.4-112.1 7.7 21.1 38.9 5.6 81 512 A G S > S- 0 0 24 4,-2.4 3,-1.6 1,-0.2 6,-0.1 -0.116 90.2 -49.7 -78.6-176.7 20.9 35.4 7.2 82 513 A E G > S+ 0 0 145 1,-0.3 3,-2.1 2,-0.2 -1,-0.2 -0.276 126.4 2.0 -56.4 135.0 18.3 32.8 6.5 83 514 A Y G 3 S- 0 0 221 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.707 132.7 -61.1 62.4 21.8 14.7 34.0 6.8 84 515 A G G < S+ 0 0 44 -3,-1.6 -5,-0.5 1,-0.3 -1,-0.3 0.602 93.1 148.2 79.2 14.7 16.0 37.5 7.6 85 516 A L < - 0 0 102 -3,-2.1 -4,-2.4 -5,-0.1 -1,-0.3 -0.559 52.6-113.9 -72.2 145.2 17.8 36.6 10.7 86 517 A P - 0 0 24 0, 0.0 -7,-0.1 0, 0.0 2,-0.1 -0.492 30.5-117.9 -71.4 150.9 20.9 38.8 11.3 87 518 A T > - 0 0 53 -2,-0.1 4,-2.3 1,-0.1 5,-0.2 -0.403 31.1-101.6 -74.3 168.6 24.2 36.9 11.0 88 519 A R H > S+ 0 0 165 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.917 125.9 52.6 -58.6 -40.1 26.4 36.8 14.1 89 520 A A H > S+ 0 0 71 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.884 107.8 51.5 -60.5 -39.7 28.6 39.6 12.6 90 521 A E H 4 S+ 0 0 28 2,-0.2 83,-0.5 1,-0.2 3,-0.3 0.903 110.4 48.0 -65.1 -40.7 25.5 41.7 12.0 91 522 A R H < S+ 0 0 114 -4,-2.3 83,-0.3 1,-0.2 -2,-0.2 0.891 113.3 48.1 -64.2 -38.0 24.4 41.4 15.6 92 523 A D H < S+ 0 0 60 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.669 93.2 99.9 -80.1 -17.3 27.8 42.2 16.9 93 524 A A < - 0 0 3 -4,-1.2 80,-0.4 -3,-0.3 2,-0.4 -0.187 56.2-153.6 -67.3 159.7 28.4 45.3 14.7 94 525 A R - 0 0 91 -85,-2.6 -83,-0.4 -86,-0.2 78,-0.2 -0.992 14.5-126.8-129.1 143.9 27.9 48.9 15.8 95 526 A G - 0 0 2 76,-2.4 75,-0.6 -21,-0.9 2,-0.4 -0.053 23.4-115.1 -72.4-176.5 27.0 51.9 13.7 96 527 A V E -BD 40 169B 1 -56,-2.9 -56,-2.2 -85,-0.1 2,-0.6 -0.985 7.0-145.8-132.0 134.8 28.8 55.2 13.4 97 528 A M E -B 39 0B 2 71,-0.5 69,-3.0 -2,-0.4 2,-0.3 -0.901 25.3-167.8 -94.3 120.7 27.9 58.8 14.2 98 529 A L E -BD 38 165B 0 -60,-2.6 -60,-2.4 -2,-0.6 2,-0.4 -0.797 15.7-138.9-108.8 151.9 29.5 61.3 11.8 99 530 A R E -BD 37 164B 0 65,-3.2 65,-2.2 -2,-0.3 2,-0.5 -0.944 19.0-150.5-107.8 125.5 29.8 65.2 12.0 100 531 A V E -BD 36 163B 0 -64,-2.9 -65,-3.0 -2,-0.4 -64,-1.0 -0.891 13.0-173.6-107.0 132.8 29.1 67.1 8.7 101 532 A Y E -BD 34 162B 0 61,-2.8 61,-2.2 -2,-0.5 -67,-0.2 -0.939 3.9-164.7-124.0 141.0 30.8 70.5 7.9 102 533 A I E -B 33 0B 0 -69,-2.4 -69,-2.6 -2,-0.4 59,-0.1 -0.879 35.8 -92.6-118.4 158.0 30.2 72.9 5.0 103 534 A P E > -B 32 0B 31 0, 0.0 3,-1.9 0, 0.0 4,-0.4 -0.444 40.5-118.4 -64.2 142.9 32.2 75.8 3.7 104 535 A R G > S+ 0 0 170 -73,-3.0 3,-1.9 1,-0.3 4,-0.3 0.838 111.8 63.3 -56.1 -35.0 31.0 79.1 5.3 105 536 A A G > S+ 0 0 70 1,-0.3 3,-1.7 -74,-0.2 -1,-0.3 0.833 90.4 67.9 -59.4 -26.9 29.9 80.5 1.9 106 537 A S G X S+ 0 0 8 -3,-1.9 3,-1.7 1,-0.3 -1,-0.3 0.680 79.9 78.2 -67.7 -16.8 27.4 77.7 1.6 107 538 A L G X S+ 0 0 28 -3,-1.9 3,-1.5 -4,-0.4 -1,-0.3 0.721 75.9 76.6 -61.4 -21.5 25.4 79.3 4.5 108 539 A E G < S+ 0 0 136 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.772 105.3 32.9 -62.7 -24.8 24.1 81.8 2.0 109 540 A R G < S+ 0 0 72 -3,-1.7 29,-2.2 -4,-0.2 2,-0.7 -0.171 87.9 116.5-123.8 41.5 21.7 79.0 0.6 110 541 A F E < -f 138 0C 0 -3,-1.5 86,-2.5 27,-0.2 2,-0.2 -0.856 48.7-175.7-113.3 91.9 21.1 77.2 4.0 111 542 A Y E -fg 139 196C 44 27,-2.4 29,-2.0 -2,-0.7 2,-0.3 -0.499 15.9-165.9 -97.5 160.0 17.4 77.6 4.5 112 543 A R E -f 140 0C 36 84,-2.0 2,-0.3 27,-0.2 29,-0.2 -0.999 3.6-175.2-144.1 143.7 15.0 76.8 7.3 113 544 A T - 0 0 11 27,-2.4 4,-0.1 -2,-0.3 7,-0.0 -0.938 28.2-138.9-126.0 156.0 11.2 76.6 7.6 114 545 A N S S+ 0 0 113 -2,-0.3 27,-0.1 27,-0.2 3,-0.0 0.499 79.4 98.6 -86.8 -6.2 8.9 75.9 10.6 115 546 A T S S- 0 0 58 1,-0.1 -2,-0.2 5,-0.1 5,-0.1 -0.646 94.9 -96.3 -79.6 135.3 6.7 73.7 8.4 116 547 A P > - 0 0 24 0, 0.0 3,-2.1 0, 0.0 27,-0.2 -0.321 41.5-121.6 -50.6 131.2 7.3 69.9 8.7 117 548 A L G > S+ 0 0 3 25,-2.2 3,-2.1 1,-0.3 7,-0.1 0.853 107.0 54.1 -58.7 -42.1 9.6 69.3 5.8 118 549 A E G 3 S+ 0 0 136 24,-0.3 -1,-0.3 1,-0.3 3,-0.2 0.651 112.3 47.5 -69.0 -10.6 7.6 66.8 3.9 119 550 A N G < S+ 0 0 126 -3,-2.1 -1,-0.3 1,-0.1 -2,-0.2 0.212 98.4 73.0-105.2 14.5 4.6 69.2 4.0 120 551 A A <> + 0 0 3 -3,-2.1 4,-3.0 -5,-0.1 5,-0.2 0.131 53.2 119.5-115.2 20.9 6.7 72.2 2.8 121 552 A E H > S+ 0 0 72 1,-0.2 4,-2.6 -3,-0.2 5,-0.2 0.882 78.0 48.1 -57.1 -40.7 7.2 71.4 -0.9 122 553 A E H > S+ 0 0 159 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.939 114.3 45.5 -67.9 -46.2 5.5 74.5 -2.2 123 554 A H H > S+ 0 0 86 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.928 113.7 50.5 -56.6 -47.6 7.4 76.8 0.2 124 555 A I H X S+ 0 0 1 -4,-3.0 4,-2.5 1,-0.2 5,-0.3 0.924 110.3 47.8 -60.6 -48.0 10.7 75.1 -0.6 125 556 A T H X>S+ 0 0 39 -4,-2.6 4,-1.8 -5,-0.2 5,-0.6 0.886 111.9 51.6 -65.3 -35.3 10.3 75.4 -4.4 126 557 A Q H <5S+ 0 0 161 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.908 111.8 46.4 -63.1 -42.4 9.3 79.1 -4.0 127 558 A V H <5S+ 0 0 56 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.925 120.0 36.9 -69.8 -43.0 12.4 79.8 -1.9 128 559 A I H <5S- 0 0 21 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.639 102.9-129.4 -85.5 -17.0 14.9 78.0 -4.2 129 560 A G T <5S+ 0 0 66 -4,-1.8 2,-0.3 -5,-0.3 -3,-0.2 0.650 76.1 62.3 79.6 17.3 13.2 79.0 -7.5 130 561 A H S S- 0 0 48 4,-0.4 3,-2.7 -27,-0.1 -1,-0.2 -0.936 103.5 -65.6-155.0 167.0 7.3 65.7 11.7 145 576 A A T 3 S+ 0 0 88 1,-0.3 3,-0.1 -2,-0.3 -30,-0.1 -0.413 128.1 10.4 -60.2 133.5 5.0 68.2 13.5 146 577 A G T 3 S+ 0 0 93 1,-0.3 -1,-0.3 -2,-0.1 2,-0.1 0.496 110.9 122.9 70.5 4.7 6.3 68.6 17.0 147 578 A G < - 0 0 26 -3,-2.7 -1,-0.3 1,-0.2 2,-0.0 -0.402 69.0 -91.4 -91.3 169.0 9.4 66.8 16.0 148 579 A E - 0 0 97 -6,-0.1 -5,-3.3 1,-0.1 -4,-0.4 -0.285 53.9 -88.7 -65.7 160.4 13.1 67.6 16.0 149 580 A D E - H 0 142C 17 -7,-0.3 -83,-0.4 -6,-0.1 2,-0.3 -0.378 35.8-169.2 -69.5 151.3 14.7 69.2 12.9 150 581 A E E - H 0 141C 39 -9,-2.4 -9,-2.0 -86,-0.1 2,-0.4 -0.966 9.4-149.2-129.5 156.1 16.2 67.4 10.0 151 582 A T E -EH 63 140C 0 -88,-2.8 -88,-2.5 -2,-0.3 2,-0.6 -0.991 1.8-158.3-123.3 127.9 18.3 69.0 7.3 152 583 A V E -EH 62 139C 2 -13,-2.7 -13,-2.4 -2,-0.4 2,-0.7 -0.950 10.6-158.6-103.9 115.4 18.5 67.7 3.6 153 584 A I E -EH 61 138C 0 -92,-2.7 -92,-2.4 -2,-0.6 -15,-0.2 -0.875 22.6-122.9 -94.6 117.5 21.6 68.9 2.0 154 585 A G >> - 0 0 0 -17,-2.3 4,-3.0 -2,-0.7 3,-1.3 -0.238 22.4-116.5 -59.4 145.9 21.2 68.9 -1.8 155 586 A W H 3> S+ 0 0 73 -21,-0.6 4,-2.2 1,-0.3 5,-0.2 0.867 113.2 59.4 -58.0 -35.5 23.8 66.8 -3.5 156 587 A D H 34 S+ 0 0 87 -21,-0.4 -1,-0.3 -22,-0.3 -20,-0.3 0.785 116.0 36.1 -64.4 -24.5 25.4 69.7 -5.4 157 588 A M H X4 S+ 0 0 0 -3,-1.3 3,-2.1 -22,-0.9 4,-0.3 0.839 112.3 59.7 -88.7 -40.2 26.1 71.3 -2.0 158 589 A A H >< S+ 0 0 0 -4,-3.0 3,-1.9 1,-0.3 -2,-0.2 0.826 92.7 65.1 -64.6 -30.7 26.9 68.0 -0.2 159 590 A I T 3< S+ 0 0 89 -4,-2.2 -1,-0.3 1,-0.3 -107,-0.1 0.649 100.9 53.0 -67.6 -14.9 29.8 67.2 -2.4 160 591 A H T < S+ 0 0 93 -3,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.470 97.4 87.7 -90.9 -5.7 31.5 70.3 -1.0 161 592 A A < - 0 0 13 -3,-1.9 -109,-0.4 -4,-0.3 2,-0.3 -0.346 64.8-147.3 -85.4 171.7 31.0 69.2 2.6 162 593 A V E -D 101 0B 49 -61,-2.2 -61,-2.8 -2,-0.1 2,-0.4 -0.991 4.8-149.8-140.6 146.2 33.3 66.9 4.7 163 594 A A E +D 100 0B 2 -115,-0.4 -63,-0.2 -2,-0.3 -65,-0.0 -0.956 13.5 177.1-118.8 143.0 32.5 64.4 7.4 164 595 A I E -D 99 0B 22 -65,-2.2 -65,-3.2 -2,-0.4 -2,-0.0 -0.962 38.9 -92.1-136.0 149.4 34.5 63.3 10.4 165 596 A P E -D 98 0B 9 0, 0.0 -67,-0.3 0, 0.0 2,-0.2 -0.301 32.7-138.7 -61.5 142.1 33.6 60.8 13.2 166 597 A S E - 0 0 3 -69,-3.0 -69,-0.2 2,-0.2 -154,-0.1 -0.466 17.0-125.5 -78.9 170.5 31.9 62.0 16.3 167 598 A T E S+ 0 0 34 -2,-0.2 -150,-0.1 15,-0.2 16,-0.1 0.347 80.2 108.8 -99.2 6.6 32.9 60.5 19.7 168 599 A I E S- 0 0 6 -71,-0.1 -71,-0.5 14,-0.1 -2,-0.2 -0.714 78.5-115.7 -77.7 123.8 29.3 59.6 20.4 169 600 A P E -D 96 0B 67 0, 0.0 10,-0.3 0, 0.0 -73,-0.1 -0.167 30.5-117.3 -59.5 149.3 29.0 55.7 20.1 170 601 A G - 0 0 14 -75,-0.6 -95,-0.1 1,-0.1 -74,-0.1 -0.146 22.6-110.8 -78.2-179.6 26.8 54.3 17.4 171 602 A N - 0 0 6 -97,-2.1 -76,-2.4 -100,-0.2 2,-0.3 -0.120 29.3-134.7 -95.1-163.5 23.6 52.2 17.6 172 603 A A - 0 0 3 -78,-0.2 4,-0.1 -97,-0.1 -78,-0.1 -0.949 31.6 -92.8-150.2 170.2 23.2 48.5 16.7 173 604 A Y S S+ 0 0 60 -83,-0.5 2,-0.7 -80,-0.4 -82,-0.1 0.909 126.2 48.5 -54.7 -45.3 20.8 46.1 14.9 174 605 A E S S- 0 0 145 -83,-0.3 -1,-0.2 -3,-0.1 0, 0.0 -0.907 115.8-108.5 -94.4 117.3 19.2 45.6 18.3 175 606 A E - 0 0 133 -2,-0.7 2,-0.3 -4,-0.1 -2,-0.1 -0.105 34.7-166.4 -66.0 145.5 18.7 49.1 19.5 176 607 A L - 0 0 79 -4,-0.1 2,-0.1 0, 0.0 -4,-0.1 -0.916 27.8-103.8-125.1 147.3 20.8 50.8 22.3 177 608 A A - 0 0 100 -2,-0.3 2,-0.0 1,-0.1 0, 0.0 -0.442 44.9-100.8 -69.1 144.7 20.2 54.1 24.2 178 609 A I - 0 0 22 -2,-0.1 2,-1.1 1,-0.1 3,-0.1 -0.324 30.6-113.4 -63.2 148.8 22.4 57.1 23.3 179 610 A D > - 0 0 65 -10,-0.3 4,-1.9 1,-0.2 3,-0.4 -0.724 31.4-173.0 -84.9 96.6 25.4 58.0 25.5 180 611 A E H > S+ 0 0 123 -2,-1.1 4,-2.7 1,-0.2 5,-0.2 0.841 80.8 61.9 -64.6 -33.8 24.2 61.3 26.9 181 612 A E H > S+ 0 0 150 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.908 106.2 46.5 -55.7 -42.8 27.6 62.0 28.6 182 613 A A H > S+ 0 0 13 -3,-0.4 4,-1.7 2,-0.2 -2,-0.2 0.912 110.0 53.3 -70.0 -37.6 29.2 61.9 25.1 183 614 A V H X S+ 0 0 34 -4,-1.9 4,-0.7 1,-0.2 3,-0.2 0.951 110.9 47.4 -56.5 -49.3 26.5 64.2 23.6 184 615 A A H >< S+ 0 0 58 -4,-2.7 3,-1.1 1,-0.2 4,-0.4 0.907 106.4 56.2 -63.1 -41.7 27.2 66.7 26.4 185 616 A K H 3< S+ 0 0 126 -4,-2.3 3,-0.3 1,-0.2 -1,-0.2 0.890 114.0 40.9 -58.0 -36.0 30.9 66.6 26.0 186 617 A E H >< S+ 0 0 0 -4,-1.7 3,-1.2 -3,-0.2 -1,-0.2 0.505 88.2 98.8 -84.5 -8.0 30.5 67.6 22.3 187 618 A Q G X< S+ 0 0 143 -3,-1.1 3,-1.8 -4,-0.7 -1,-0.2 0.857 75.0 56.0 -56.4 -42.1 27.8 70.2 22.8 188 619 A S G 3 S+ 0 0 95 -4,-0.4 3,-0.3 -3,-0.3 -1,-0.3 0.729 113.3 41.7 -71.8 -18.4 29.9 73.4 22.8 189 620 A I G < S+ 0 0 10 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.216 108.4 64.7-103.9 14.1 31.3 72.5 19.3 190 621 A S < + 0 0 15 -3,-1.8 -1,-0.2 -4,-0.2 -2,-0.1 -0.042 66.4 145.8-128.8 29.7 28.0 71.3 17.9 191 622 A T - 0 0 102 -3,-0.3 -3,-0.0 1,-0.1 -157,-0.0 -0.319 58.3 -93.2 -68.3 154.9 25.8 74.5 18.0 192 623 A K - 0 0 135 1,-0.1 -1,-0.1 -2,-0.0 -157,-0.1 -0.391 40.5-120.2 -65.7 142.5 23.2 75.0 15.3 193 624 A P - 0 0 8 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.336 37.0 -91.4 -73.3 161.9 24.4 76.9 12.2 194 625 A P - 0 0 87 0, 0.0 2,-0.3 0, 0.0 -84,-0.1 -0.529 45.4-149.5 -73.1 146.5 22.6 80.1 11.2 195 626 A Y - 0 0 42 -2,-0.2 2,-0.8 -3,-0.1 -84,-0.2 -0.867 19.1-121.4-115.9 149.1 19.7 79.7 8.8 196 627 A K B g 111 0C 111 -86,-2.5 -84,-2.0 -2,-0.3 -88,-0.0 -0.827 360.0 360.0 -84.1 107.7 18.1 81.9 6.1 197 628 A E 0 0 136 -2,-0.8 -1,-0.2 -86,-0.2 -83,-0.1 0.394 360.0 360.0-153.2 360.0 14.6 82.0 7.5