==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-JAN-09 3FXP . COMPND 2 MOLECULE: THERMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THERMOPROTEOLYTICUS; . AUTHOR L.ENGLERT,A.HEINE,G.KLEBE . 316 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12488.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 217 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 10.8 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 17 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 33.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.2 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 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 PARALLEL BRIDGES PER LADDER . 1 5 2 0 0 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 . 2 0 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 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 1 A I 0 0 84 0, 0.0 2,-0.5 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 153.5 -38.1 28.9 0.3 2 2 A T + 0 0 136 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.747 360.0 100.4 -88.4 129.3 -40.2 25.8 -0.3 3 3 A G - 0 0 41 -2,-0.5 2,-0.4 23,-0.0 22,-0.2 -0.961 68.6 -53.4 178.3-163.7 -40.0 24.5 -3.8 4 4 A T E -A 24 0A 81 20,-3.0 20,-3.4 -2,-0.3 2,-0.2 -0.822 47.9-115.3-109.6 142.2 -38.5 22.0 -6.2 5 5 A S E +A 23 0A 69 -2,-0.4 2,-0.2 18,-0.2 18,-0.2 -0.464 46.0 158.6 -71.6 132.5 -34.8 21.3 -6.7 6 6 A T E -A 22 0A 37 16,-2.4 16,-2.2 -2,-0.2 2,-0.4 -0.793 37.1-113.4-139.3-177.0 -33.4 22.2 -10.1 7 7 A V E -A 21 0A 86 -2,-0.2 14,-0.2 14,-0.2 2,-0.2 -0.979 25.8-169.8-132.8 119.3 -30.2 23.0 -11.8 8 8 A G E -A 20 0A 2 12,-2.9 12,-2.6 -2,-0.4 2,-0.3 -0.478 9.4-146.0 -95.2 169.3 -29.3 26.4 -13.4 9 9 A V E +Ab 19 61A 31 51,-1.4 53,-3.0 10,-0.3 2,-0.3 -0.984 31.5 132.6-136.0 144.3 -26.4 27.4 -15.6 10 10 A G E -Ab 18 62A 0 8,-1.8 8,-2.4 -2,-0.3 2,-0.4 -0.933 48.0 -87.9-168.3-169.2 -24.5 30.7 -15.8 11 11 A R E -A 17 0A 111 51,-1.9 6,-0.3 -2,-0.3 60,-0.2 -0.947 32.4-137.9-119.9 142.0 -21.0 32.3 -15.9 12 12 A G > - 0 0 3 4,-3.3 3,-2.0 -2,-0.4 56,-0.2 -0.234 42.6 -79.3 -86.0-172.8 -18.9 33.3 -13.0 13 13 A V T 3 S+ 0 0 31 55,-0.5 55,-0.1 1,-0.3 122,-0.1 0.790 129.4 51.2 -52.9 -40.6 -16.8 36.4 -12.5 14 14 A L T 3 S- 0 0 85 121,-0.1 -1,-0.3 54,-0.1 -2,-0.0 0.351 122.4-101.4 -88.7 10.2 -13.9 35.1 -14.7 15 15 A G S < S+ 0 0 50 -3,-2.0 2,-0.3 1,-0.3 -2,-0.1 0.529 75.6 141.3 90.6 5.0 -16.2 34.2 -17.6 16 16 A D - 0 0 59 1,-0.0 -4,-3.3 -5,-0.0 2,-0.4 -0.614 47.6-129.9 -85.7 139.4 -16.3 30.5 -16.8 17 17 A Q E +A 11 0A 132 -2,-0.3 2,-0.3 -6,-0.3 -6,-0.2 -0.703 35.2 161.6 -91.8 134.9 -19.6 28.5 -17.3 18 18 A K E -A 10 0A 15 -8,-2.4 -8,-1.8 -2,-0.4 2,-0.2 -0.998 37.4-114.5-150.8 154.1 -20.8 26.3 -14.5 19 19 A N E -A 9 0A 101 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.3 -0.667 31.4-163.4 -86.1 149.7 -24.0 24.6 -13.3 20 20 A I E -A 8 0A 3 -12,-2.6 -12,-2.9 -2,-0.2 2,-0.5 -0.982 21.9-116.5-133.5 144.2 -25.6 25.8 -10.0 21 21 A N E +A 7 0A 42 -2,-0.3 -14,-0.2 -14,-0.2 2,-0.2 -0.709 44.4 170.9 -83.3 126.3 -28.2 24.1 -7.8 22 22 A T E -A 6 0A 1 -16,-2.2 -16,-2.4 -2,-0.5 2,-0.4 -0.661 29.3-125.6-126.0 179.8 -31.3 26.2 -7.5 23 23 A T E -AC 5 29A 0 6,-2.1 6,-2.9 -18,-0.2 2,-0.5 -0.993 19.1-143.1-131.9 130.1 -34.9 26.0 -6.2 24 24 A Y E +AC 4 28A 89 -20,-3.4 -20,-3.0 -2,-0.4 4,-0.2 -0.842 40.1 136.0-104.5 129.9 -38.0 26.6 -8.2 25 25 A S S S- 0 0 40 2,-2.8 2,-2.1 -2,-0.5 -23,-0.0 -0.537 95.1 -48.1-164.1 84.0 -41.1 28.3 -6.9 26 26 A T S S+ 0 0 108 -2,-0.1 2,-0.3 32,-0.0 -2,-0.1 -0.359 140.0 37.0 75.3 -54.4 -42.4 30.8 -9.4 27 27 A Y S S- 0 0 114 -2,-2.1 -2,-2.8 -4,-0.1 2,-0.6 -0.765 94.1-109.7-111.1 166.4 -38.9 32.1 -9.7 28 28 A Y E -CD 24 57A 57 29,-2.9 29,-2.4 -2,-0.3 2,-0.3 -0.892 39.8-161.1 -94.8 117.5 -35.6 30.1 -9.6 29 29 A Y E -CD 23 56A 45 -6,-2.9 2,-2.4 -2,-0.6 -6,-2.1 -0.792 29.6-113.7-104.3 147.2 -33.7 30.9 -6.4 30 30 A L S S+ 0 0 0 25,-1.9 11,-2.4 11,-0.3 2,-0.4 -0.543 71.5 131.6 -75.7 75.6 -30.1 30.5 -5.5 31 31 A Q E -E 40 0B 12 -2,-2.4 2,-0.6 9,-0.2 9,-0.2 -0.963 43.2-159.6-133.2 110.1 -31.0 27.8 -3.0 32 32 A D E +E 39 0B 3 7,-2.8 7,-2.2 -2,-0.4 3,-0.4 -0.890 13.0 176.6 -96.1 111.2 -29.0 24.5 -3.1 33 33 A N + 0 0 60 -2,-0.6 -1,-0.1 -11,-0.3 5,-0.1 0.287 67.7 78.4 -94.5 1.3 -30.9 21.7 -1.3 34 34 A T S S+ 0 0 84 1,-0.2 2,-0.5 5,-0.1 -1,-0.2 0.572 85.9 64.3 -90.9 -5.7 -28.3 19.0 -2.1 35 35 A R S > S- 0 0 48 -3,-0.4 3,-2.6 1,-0.1 -1,-0.2 -0.949 111.2 -67.2-124.3 112.4 -25.9 20.1 0.6 36 36 A G T 3 S- 0 0 28 -2,-0.5 3,-0.1 1,-0.3 62,-0.1 -0.044 111.9 -17.0 47.8-135.9 -26.8 19.8 4.3 37 37 A N T 3 S- 0 0 107 60,-1.7 -1,-0.3 1,-0.3 62,-0.2 0.269 119.9 -80.3 -88.7 22.5 -29.6 22.2 5.3 38 38 A G < - 0 0 2 -3,-2.6 62,-2.6 60,-0.1 2,-0.5 0.061 29.3-108.9 108.3 146.3 -29.0 24.2 2.2 39 39 A I E -Ef 32 100B 0 -7,-2.2 -7,-2.8 60,-0.2 2,-0.5 -0.982 34.8-170.7-115.7 125.6 -26.8 26.8 0.6 40 40 A F E -Ef 31 101B 22 60,-3.2 62,-2.4 -2,-0.5 2,-0.5 -0.959 7.0-165.8-124.1 123.4 -28.5 30.2 0.1 41 41 A T E - f 0 102B 0 -11,-2.4 14,-2.5 -2,-0.5 -11,-0.3 -0.932 12.4-164.4-114.7 132.2 -27.1 33.2 -1.8 42 42 A Y E -Gf 54 103B 25 60,-3.8 62,-2.7 -2,-0.5 2,-0.6 -0.743 20.2-126.1-117.6 159.2 -28.5 36.7 -1.5 43 43 A D E -Gf 53 104B 18 10,-2.5 10,-1.8 -2,-0.3 62,-0.2 -0.913 14.2-174.5-103.1 116.0 -28.5 40.0 -3.3 44 44 A A > - 0 0 3 60,-3.0 3,-1.7 -2,-0.6 5,-0.3 0.595 32.2-140.6 -86.5 -11.7 -27.5 43.0 -1.2 45 45 A K T 3 - 0 0 108 59,-0.4 61,-0.1 1,-0.3 60,-0.1 0.802 62.0 -57.3 64.8 32.8 -28.3 45.3 -4.1 46 46 A Y T 3 S+ 0 0 108 59,-2.5 -1,-0.3 1,-0.3 2,-0.2 0.502 117.6 104.7 75.2 6.8 -25.3 47.6 -3.6 47 47 A R S < S- 0 0 177 -3,-1.7 60,-2.1 58,-0.3 -1,-0.3 -0.481 72.3-127.9-109.2-176.3 -26.5 48.4 -0.0 48 48 A T + 0 0 75 58,-0.2 2,-0.3 -2,-0.2 -3,-0.1 0.403 68.9 110.5-117.9 4.1 -25.1 47.2 3.3 49 49 A T S S- 0 0 97 -5,-0.3 -2,-0.1 2,-0.1 58,-0.1 -0.668 72.2 -95.1 -77.6 139.1 -28.2 45.9 5.1 50 50 A L S S- 0 0 56 -2,-0.3 -2,-0.1 1,-0.2 71,-0.0 -0.893 81.5 -4.7-123.5 152.2 -27.9 42.1 5.3 51 51 A P S S- 0 0 45 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.993 78.1-166.2 -86.6 -5.3 -28.6 39.6 4.1 52 52 A G - 0 0 37 -8,-0.1 2,-0.4 -10,-0.1 -8,-0.2 -0.749 47.4 -24.4 97.1-156.2 -30.7 41.2 1.4 53 53 A S E -G 43 0B 50 -10,-1.8 -10,-2.5 -2,-0.3 -8,-0.1 -0.833 68.3-104.2-101.3 135.9 -33.2 39.2 -0.8 54 54 A L E -G 42 0B 32 -2,-0.4 -12,-0.2 -12,-0.2 -23,-0.1 -0.380 57.2 -95.0 -57.1 129.2 -32.8 35.5 -1.6 55 55 A W - 0 0 11 -14,-2.5 -25,-1.9 -25,-0.3 2,-0.4 -0.305 50.8-170.1 -59.5 126.9 -31.4 35.6 -5.1 56 56 A A E +D 29 0A 46 -27,-0.2 2,-0.4 -3,-0.1 -27,-0.2 -0.965 10.0 178.3-123.5 133.5 -34.3 35.2 -7.6 57 57 A D E -D 28 0A 23 -29,-2.4 -29,-2.9 -2,-0.4 3,-0.2 -0.999 25.1-141.9-138.9 135.5 -34.1 34.7 -11.3 58 58 A A S S+ 0 0 73 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.793 94.8 21.8 -69.2 -30.1 -36.9 34.2 -13.9 59 59 A D S S- 0 0 87 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.373 96.9-113.2-126.5 7.6 -35.4 31.6 -16.2 60 60 A N S S+ 0 0 19 1,-0.2 -51,-1.4 -3,-0.2 2,-0.4 0.716 80.6 117.1 68.5 18.1 -32.7 29.7 -14.3 61 61 A Q E -b 9 0A 106 -53,-0.2 2,-0.3 -33,-0.1 -2,-0.3 -0.974 43.0-171.7-118.3 131.8 -30.0 31.1 -16.6 62 62 A F E +b 10 0A 0 -53,-3.0 -51,-1.9 -2,-0.4 9,-0.1 -0.479 41.0 122.0-126.4 65.1 -27.4 33.3 -15.0 63 63 A F + 0 0 57 -2,-0.3 -1,-0.2 -53,-0.3 2,-0.1 0.277 39.7 113.0-109.1 6.7 -25.3 34.8 -17.7 64 64 A A S >> S- 0 0 49 -3,-0.2 4,-0.8 1,-0.1 3,-0.6 -0.470 75.8-123.7 -73.1 155.5 -25.9 38.5 -16.9 65 65 A S G >4 S+ 0 0 116 1,-0.2 3,-0.9 2,-0.2 -1,-0.1 0.912 115.4 57.3 -64.5 -37.1 -22.8 40.3 -15.7 66 66 A Y G 34 S+ 0 0 69 1,-0.2 4,-0.4 2,-0.1 -1,-0.2 0.741 104.2 55.1 -59.0 -25.4 -24.8 41.3 -12.6 67 67 A D G <> S+ 0 0 15 -3,-0.6 4,-2.5 1,-0.2 3,-0.4 0.719 85.4 83.5 -78.8 -27.0 -25.3 37.5 -12.0 68 68 A A H S+ 0 0 4 0, 0.0 4,-2.4 0, 0.0 -1,-0.3 0.913 114.1 47.3 -59.9 -35.8 -20.7 37.3 -8.4 70 70 A A H > S+ 0 0 0 -3,-0.4 4,-2.5 -4,-0.4 5,-0.3 0.921 108.5 55.0 -70.5 -41.2 -23.8 35.3 -7.2 71 71 A V H X S+ 0 0 0 -4,-2.5 4,-2.7 -60,-0.2 5,-0.2 0.956 114.9 39.2 -52.6 -51.1 -23.0 32.4 -9.4 72 72 A D H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 5,-0.4 0.880 112.7 54.3 -72.7 -38.1 -19.5 32.1 -8.0 73 73 A A H X S+ 0 0 0 -4,-2.4 4,-1.3 -5,-0.3 -1,-0.2 0.931 115.4 41.9 -56.2 -48.6 -20.5 32.8 -4.4 74 74 A H H X S+ 0 0 4 -4,-2.5 4,-1.6 2,-0.2 -2,-0.2 0.921 117.5 45.2 -63.0 -52.8 -23.1 30.0 -4.6 75 75 A Y H X S+ 0 0 98 -4,-2.7 4,-2.2 -5,-0.3 -2,-0.2 0.930 114.4 46.5 -64.8 -44.9 -20.9 27.5 -6.5 76 76 A Y H X S+ 0 0 28 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.813 106.3 58.2 -75.8 -23.9 -17.8 28.0 -4.5 77 77 A A H X S+ 0 0 0 -4,-1.3 4,-2.4 -5,-0.4 -1,-0.2 0.939 108.5 48.8 -63.0 -37.7 -19.7 27.7 -1.2 78 78 A G H X S+ 0 0 0 -4,-1.6 4,-2.8 2,-0.2 -2,-0.2 0.919 110.0 49.7 -65.7 -42.0 -20.8 24.3 -2.5 79 79 A V H X S+ 0 0 15 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.896 111.7 48.3 -62.0 -42.7 -17.2 23.3 -3.4 80 80 A T H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.864 109.5 53.5 -65.2 -37.2 -16.0 24.4 0.1 81 81 A Y H X S+ 0 0 15 -4,-2.4 4,-2.5 1,-0.2 11,-0.2 0.972 109.9 48.5 -58.6 -52.6 -18.9 22.4 1.6 82 82 A D H X S+ 0 0 44 -4,-2.8 4,-2.4 1,-0.2 5,-0.5 0.870 107.7 55.1 -55.4 -40.4 -17.7 19.4 -0.4 83 83 A Y H X>S+ 0 0 10 -4,-2.2 4,-2.6 1,-0.2 5,-0.7 0.976 111.1 43.2 -61.1 -51.7 -14.1 19.8 0.7 84 84 A Y H X5S+ 0 0 7 -4,-2.1 6,-2.3 3,-0.2 4,-1.6 0.920 118.9 44.2 -63.5 -40.5 -15.0 19.8 4.4 85 85 A K H X5S+ 0 0 90 -4,-2.5 4,-1.5 4,-0.3 -2,-0.2 0.989 121.3 35.3 -66.5 -60.0 -17.4 16.8 4.1 86 86 A N H <5S+ 0 0 98 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.861 128.7 34.9 -64.0 -36.1 -15.4 14.6 1.8 87 87 A V H <5S+ 0 0 60 -4,-2.6 -3,-0.2 -5,-0.5 -1,-0.2 0.848 134.7 17.5 -95.7 -34.7 -12.0 15.4 3.3 88 88 A H H < S- 0 0 5 -2,-0.9 3,-0.8 -11,-0.2 7,-0.1 -0.018 93.1 -55.5 60.6-171.9 -21.1 22.4 7.1 93 93 A Y T 3 S+ 0 0 22 5,-0.3 58,-0.2 1,-0.3 -1,-0.2 0.809 138.5 44.2 -77.5 -26.6 -19.3 25.0 9.3 94 94 A D T 3 S- 0 0 44 -3,-0.2 -1,-0.3 4,-0.1 -2,-0.2 0.454 109.2-117.9 -93.2 0.2 -20.9 24.0 12.6 95 95 A G S < S+ 0 0 32 -3,-0.8 -4,-0.3 -4,-0.4 -3,-0.2 0.500 102.3 84.2 78.9 -1.8 -20.5 20.3 11.9 96 96 A N S S- 0 0 125 -5,-0.1 -4,-0.2 -6,-0.1 -3,-0.1 -0.036 112.2 -96.9-125.6 34.6 -24.3 20.0 12.0 97 97 A N - 0 0 36 -6,-2.5 -60,-1.7 1,-0.2 -5,-0.2 0.767 54.2-172.2 59.0 34.2 -25.1 21.0 8.4 98 98 A A - 0 0 16 -7,-0.5 -5,-0.3 1,-0.1 -1,-0.2 -0.269 34.5 -96.5 -50.0 138.7 -25.9 24.6 9.2 99 99 A A - 0 0 14 -62,-0.2 2,-0.6 -63,-0.1 -60,-0.2 -0.297 37.2-137.7 -51.7 132.4 -27.4 26.5 6.2 100 100 A I E -f 39 0B 1 -62,-2.6 -60,-3.2 -3,-0.1 2,-0.4 -0.896 23.3-170.8-102.5 123.6 -24.7 28.4 4.5 101 101 A R E +f 40 0B 89 -2,-0.6 19,-2.3 17,-0.3 2,-0.3 -0.933 8.3 178.1-118.5 141.8 -25.7 32.0 3.5 102 102 A S E -fh 41 120B 0 -62,-2.4 -60,-3.8 -2,-0.4 2,-0.4 -0.990 11.9-158.6-133.5 144.3 -23.8 34.5 1.3 103 103 A S E -fh 42 121B 0 17,-2.1 19,-2.2 -2,-0.3 2,-0.2 -0.981 12.3-171.7-118.3 138.5 -24.7 38.0 0.1 104 104 A V E +f 43 0B 0 -62,-2.7 -60,-3.0 -2,-0.4 -59,-0.4 -0.704 62.8 48.2-120.0 178.0 -23.1 39.6 -2.9 105 105 A H E S+ 0 0 7 17,-0.4 -59,-2.5 -2,-0.2 2,-0.4 0.896 74.9 177.6 54.6 42.9 -23.2 43.1 -4.4 106 106 A Y E - h 0 123B 36 16,-1.9 18,-0.6 -3,-0.2 4,-0.5 -0.706 50.3 -34.2 -79.5 130.1 -22.4 44.4 -0.9 107 107 A S S S- 0 0 32 -60,-2.1 2,-0.4 -2,-0.4 3,-0.2 0.057 94.9 -59.6 49.4-161.5 -22.1 48.2 -0.8 108 108 A Q S S- 0 0 158 1,-0.2 3,-0.2 15,-0.1 18,-0.1 -0.964 109.7 -13.4-119.9 128.8 -20.6 50.0 -3.7 109 109 A G S S+ 0 0 38 -2,-0.4 2,-0.8 16,-0.3 17,-0.3 0.852 84.8 177.7 54.1 37.9 -17.1 49.4 -5.1 110 110 A Y - 0 0 71 -4,-0.5 2,-2.1 15,-0.3 15,-1.8 -0.602 22.2-156.2 -83.3 111.3 -16.4 47.5 -1.9 111 111 A N + 0 0 51 -2,-0.8 2,-0.3 -3,-0.2 -1,-0.1 -0.240 62.8 46.1 -82.0 55.6 -12.8 46.1 -2.0 112 112 A N - 0 0 87 -2,-2.1 11,-2.8 2,-0.0 2,-0.3 -0.986 57.0-142.8-170.8-177.5 -13.3 43.2 0.4 113 113 A A E +I 122 0B 5 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.956 23.0 165.9-154.7 161.3 -15.3 40.3 1.8 114 114 A F E -I 121 0B 50 7,-2.4 7,-3.5 -2,-0.3 2,-0.5 -0.978 39.2-109.7-170.1 168.2 -16.0 38.9 5.2 115 115 A W E -I 120 0B 28 -2,-0.3 5,-0.2 5,-0.3 -13,-0.0 -0.968 25.8-162.5-107.2 121.2 -17.8 36.6 7.6 116 116 A N - 0 0 69 3,-2.4 4,-0.1 -2,-0.5 -1,-0.0 0.216 56.8 -84.6 -97.5 15.3 -20.0 38.7 9.8 117 117 A G S S+ 0 0 49 2,-0.2 3,-0.1 0, 0.0 -2,-0.0 0.087 126.4 34.7 105.2 -22.2 -20.7 36.1 12.5 118 118 A S S S+ 0 0 80 1,-0.4 2,-0.3 -17,-0.0 -17,-0.3 0.448 120.0 9.3-138.8 -10.7 -23.6 34.6 10.6 119 119 A Q S S- 0 0 11 -19,-0.1 -3,-2.4 24,-0.0 -1,-0.4 -0.975 71.0 -94.9-168.0 160.4 -22.9 34.7 6.9 120 120 A M E -hI 102 115B 0 -19,-2.3 -17,-2.1 -2,-0.3 2,-0.4 -0.629 34.1-163.7 -82.3 143.6 -20.4 35.5 4.1 121 121 A V E -hI 103 114B 0 -7,-3.5 -7,-2.4 -2,-0.3 2,-0.5 -0.999 3.0-167.6-131.3 132.8 -20.4 38.9 2.5 122 122 A Y E - 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0 0 21 -5,-1.9 -1,-0.3 -6,-0.1 -2,-0.1 -0.749 58.1-106.8 -95.1 142.5 4.4 40.2 5.9 214 214 A P - 0 0 9 0, 0.0 25,-0.2 0, 0.0 3,-0.1 -0.339 24.5-170.8 -65.6 148.2 6.8 38.6 8.4 215 215 A D S S+ 0 0 13 1,-0.1 2,-0.3 -7,-0.1 18,-0.0 0.030 71.8 48.0-123.3 20.1 8.0 35.1 7.7 216 216 A H S > S- 0 0 38 98,-0.1 3,-2.8 1,-0.1 98,-0.2 -0.960 82.2-119.2-161.1 141.8 9.7 34.7 11.1 217 217 A Y G > S+ 0 0 62 96,-3.3 3,-1.6 1,-0.3 97,-0.1 0.815 112.4 64.4 -54.6 -29.6 8.8 35.3 14.7 218 218 A S G 3 S+ 0 0 85 1,-0.3 -1,-0.3 95,-0.2 96,-0.1 0.677 102.2 51.2 -70.5 -10.4 11.6 37.8 15.0 219 219 A K G < S+ 0 0 114 -3,-2.8 -1,-0.3 2,-0.1 -2,-0.2 0.151 81.1 138.7-107.2 11.7 9.8 39.9 12.5 220 220 A R < - 0 0 103 -3,-1.6 2,-0.4 1,-0.1 9,-0.1 -0.230 54.9-119.1 -66.1 145.9 6.3 39.9 14.2 221 221 A Y + 0 0 81 8,-0.2 12,-0.1 1,-0.1 -1,-0.1 -0.700 28.9 178.5 -84.7 133.8 4.3 43.1 14.3 222 222 A T + 0 0 121 -2,-0.4 -1,-0.1 -63,-0.0 7,-0.1 0.245 45.4 103.1-122.2 9.5 3.5 44.3 17.9 223 223 A G S S- 0 0 28 1,-0.1 -2,-0.0 2,-0.0 0, 0.0 -0.049 79.1-111.1 -78.1-170.3 1.6 47.5 17.2 224 224 A T S >> S+ 0 0 133 4,-0.1 4,-0.7 3,-0.1 3,-0.6 0.529 76.1 111.6-106.2 -3.2 -2.2 47.8 17.5 225 225 A Q H >> S+ 0 0 53 1,-0.2 4,-2.4 2,-0.2 3,-1.1 -0.284 79.0 20.5 -66.9 159.7 -3.2 48.2 13.9 226 226 A D H 3> S- 0 0 55 1,-0.3 4,-2.6 2,-0.2 5,-0.4 0.866 139.1 -58.5 55.2 38.4 -5.1 45.4 12.2 227 227 A N H <4 S- 0 0 89 -3,-0.6 -68,-2.0 1,-0.2 -1,-0.3 0.859 114.8 -36.2 60.2 36.6 -6.2 44.0 15.5 228 228 A G H << S- 0 0 4 -3,-1.1 -1,-0.2 -4,-0.7 -2,-0.2 0.782 114.5 -61.1 80.4 27.5 -2.6 43.6 16.5 229 229 A G H >X S+ 0 0 0 -4,-2.4 4,-2.5 -5,-0.1 3,-2.3 0.809 75.6 162.1 73.7 39.4 -1.6 42.6 12.9 230 230 A V T 3< S+ 0 0 0 -4,-2.6 4,-0.3 1,-0.3 -64,-0.1 0.815 81.6 45.3 -63.5 -26.6 -3.7 39.5 12.5 231 231 A H T 34 S+ 0 0 57 -5,-0.4 -1,-0.3 2,-0.1 -5,-0.1 0.477 118.5 45.5 -88.5 -1.6 -3.3 39.8 8.7 232 232 A I T X4 S+ 0 0 42 -3,-2.3 3,-1.8 -6,-0.2 4,-0.2 0.838 112.0 42.4-104.2 -59.8 0.4 40.5 9.1 233 233 A N T >X S+ 0 0 8 -4,-2.5 3,-1.0 1,-0.3 4,-0.8 0.571 95.0 83.5 -65.6 -11.2 1.7 38.0 11.6 234 234 A S H 3> S+ 0 0 0 -5,-0.5 4,-3.3 -4,-0.3 -1,-0.3 0.759 77.3 71.3 -63.9 -21.0 -0.4 35.4 9.9 235 235 A G H <> S+ 0 0 1 -3,-1.8 4,-2.8 1,-0.2 -1,-0.2 0.838 90.1 58.2 -63.6 -32.5 2.5 35.1 7.4 236 236 A I H <> S+ 0 0 0 -3,-1.0 4,-1.4 -4,-0.2 -1,-0.2 0.913 114.0 37.3 -64.0 -41.7 4.6 33.4 10.1 237 237 A I H X S+ 0 0 0 -4,-0.8 4,-3.0 2,-0.2 5,-0.3 0.910 114.8 54.3 -76.9 -41.6 2.1 30.7 10.4 238 238 A N H X S+ 0 0 2 -4,-3.3 4,-2.9 1,-0.2 5,-0.2 0.922 109.3 50.0 -54.9 -43.5 1.3 30.6 6.6 239 239 A K H X S+ 0 0 23 -4,-2.8 4,-2.6 -5,-0.2 -1,-0.2 0.925 109.9 49.9 -63.0 -42.4 5.0 30.1 6.0 240 240 A A H X S+ 0 0 0 -4,-1.4 4,-2.8 -5,-0.2 -2,-0.2 0.956 111.9 47.9 -61.7 -45.1 5.1 27.3 8.5 241 241 A A H X S+ 0 0 0 -4,-3.0 4,-1.9 1,-0.2 5,-0.2 0.920 110.8 51.6 -62.7 -41.8 2.2 25.6 6.9 242 242 A Y H X>S+ 0 0 57 -4,-2.9 4,-3.3 -5,-0.3 5,-0.6 0.940 111.4 47.3 -58.0 -44.6 3.7 26.0 3.4 243 243 A L H X5S+ 0 0 3 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.942 107.4 55.6 -64.9 -43.4 6.9 24.5 4.6 244 244 A I H <5S+ 0 0 0 -4,-2.8 14,-3.0 -5,-0.2 15,-0.4 0.896 119.1 34.2 -55.1 -39.5 5.2 21.5 6.3 245 245 A S H <5S+ 0 0 4 -4,-1.9 14,-2.2 12,-0.3 -2,-0.2 0.955 135.1 21.0 -79.9 -49.9 3.5 20.8 3.0 246 246 A Q H <5S- 0 0 82 -4,-3.3 11,-0.4 -5,-0.2 -3,-0.2 0.676 93.6-146.8-100.9 -19.7 6.1 21.7 0.4 247 247 A G << + 0 0 9 -4,-2.8 2,-0.2 -5,-0.6 9,-0.2 -0.096 29.9 149.1 77.1 176.5 9.3 21.6 2.4 248 248 A G E -L 255 0E 35 7,-2.2 7,-2.9 -4,-0.1 2,-0.5 -0.722 50.0 -80.9 142.5 172.9 12.3 23.8 1.8 249 249 A T E -L 254 0E 94 5,-0.3 2,-0.5 -2,-0.2 5,-0.3 -0.957 41.9-173.5-107.2 124.5 15.2 25.5 3.7 250 250 A H E > S-L 253 0E 15 3,-3.4 3,-1.8 -2,-0.5 -2,-0.0 -0.966 70.5 -19.7-128.6 118.9 14.2 28.7 5.5 251 251 A Y T 3 S- 0 0 128 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.919 132.0 -49.3 45.7 45.5 16.8 30.9 7.2 252 252 A G T 3 S+ 0 0 67 1,-0.2 2,-0.6 -3,-0.1 -1,-0.3 0.456 114.7 119.3 85.3 -4.5 19.1 27.9 7.1 253 253 A V E < -L 250 0E 47 -3,-1.8 -3,-3.4 59,-0.1 2,-0.4 -0.880 53.4-147.4-101.7 119.8 16.5 25.5 8.6 254 254 A S E -L 249 0E 75 -2,-0.6 2,-0.4 -5,-0.3 -5,-0.3 -0.703 12.6-169.5 -89.6 136.3 15.5 22.6 6.3 255 255 A V E -L 248 0E 9 -7,-2.9 -7,-2.2 -2,-0.4 2,-0.6 -0.989 17.4-141.2-121.8 128.4 12.0 21.1 6.3 256 256 A V - 0 0 81 -2,-0.4 -9,-0.3 -9,-0.2 2,-0.1 -0.810 28.3-132.5 -85.0 122.1 10.9 17.9 4.6 257 257 A G - 0 0 28 -2,-0.6 -12,-0.3 -11,-0.4 -11,-0.2 -0.490 17.5-166.0 -77.4 148.0 7.5 18.5 3.1 258 258 A I - 0 0 27 -14,-3.0 4,-0.4 1,-0.2 -13,-0.2 0.319 46.3-105.5-115.1 2.8 4.8 15.9 3.7 259 259 A G > - 0 0 27 -14,-2.2 4,-1.6 -15,-0.4 -1,-0.2 0.014 34.6 -74.7 92.2 160.6 2.3 17.2 1.1 260 260 A R H > S+ 0 0 92 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.857 120.4 56.6 -64.5 -46.3 -1.0 19.1 1.3 261 261 A D H > S+ 0 0 124 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.919 110.5 44.2 -58.3 -45.2 -3.4 16.3 2.5 262 262 A K H > S+ 0 0 67 -4,-0.4 4,-2.8 2,-0.2 -1,-0.2 0.871 111.7 53.9 -70.1 -34.2 -1.3 15.6 5.7 263 263 A L H X S+ 0 0 0 -4,-1.6 4,-2.7 2,-0.2 5,-0.3 0.947 111.6 47.2 -56.7 -47.4 -0.9 19.4 6.2 264 264 A G H X S+ 0 0 2 -4,-2.9 4,-2.4 2,-0.2 5,-0.3 0.925 112.2 47.7 -61.3 -48.7 -4.7 19.5 6.0 265 265 A K H X S+ 0 0 86 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.935 113.9 48.1 -61.7 -41.2 -5.3 16.6 8.4 266 266 A I H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.950 116.0 40.8 -67.5 -44.3 -2.8 17.9 10.9 267 267 A F H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.807 112.5 55.1 -76.4 -28.5 -4.2 21.5 11.0 268 268 A Y H X S+ 0 0 31 -4,-2.4 4,-2.5 -5,-0.3 5,-0.2 0.935 111.5 45.4 -65.4 -42.7 -7.8 20.4 10.9 269 269 A R H X S+ 0 0 82 -4,-2.0 4,-2.5 -5,-0.3 5,-0.5 0.929 112.7 49.6 -66.7 -43.0 -7.2 18.2 13.9 270 270 A A H X>S+ 0 0 0 -4,-2.1 5,-2.9 1,-0.2 4,-1.4 0.874 113.2 49.3 -58.8 -40.0 -5.3 21.0 15.8 271 271 A L H <5S+ 0 0 1 -4,-2.1 -118,-0.5 1,-0.2 -2,-0.2 0.905 120.4 33.0 -68.4 -41.7 -8.1 23.3 15.0 272 272 A T H <5S+ 0 0 36 -4,-2.5 -2,-0.2 -5,-0.1 -1,-0.2 0.661 130.4 27.5 -93.5 -16.3 -10.9 21.1 16.2 273 273 A Q H <5S+ 0 0 124 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.654 128.9 17.3-122.3 -16.6 -9.3 19.2 19.1 274 274 A Y T <5S+ 0 0 82 -4,-1.4 -3,-0.2 -5,-0.5 -4,-0.1 0.702 91.0 91.0-128.3 -38.1 -6.5 21.3 20.6 275 275 A L < - 0 0 11 -5,-2.9 -120,-0.0 -6,-0.2 9,-0.0 -0.373 52.6-167.2 -68.6 148.2 -6.6 25.0 19.8 276 276 A T > - 0 0 64 -122,-0.1 3,-2.0 -120,-0.0 -122,-0.1 -0.793 40.2 -88.6-127.5 168.2 -8.6 27.2 22.2 277 277 A P T 3 S+ 0 0 61 0, 0.0 -121,-2.3 0, 0.0 -123,-0.1 0.794 126.3 38.6 -51.4 -30.4 -9.8 30.9 21.9 278 278 A T T 3 S+ 0 0 97 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.271 79.4 143.5-109.8 17.8 -6.5 32.2 23.4 279 279 A S < - 0 0 6 -3,-2.0 -115,-0.2 -126,-0.1 2,-0.2 -0.304 33.3-158.0 -55.1 131.2 -4.0 29.9 21.8 280 280 A N > - 0 0 58 -120,-0.1 4,-2.2 -119,-0.1 5,-0.1 -0.434 35.5 -86.3 -99.2-177.2 -0.8 31.7 20.9 281 281 A F H > S+ 0 0 2 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.910 127.6 48.2 -56.4 -51.0 1.9 30.7 18.4 282 282 A S H > S+ 0 0 57 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.906 111.1 51.9 -60.0 -38.7 3.9 28.5 20.7 283 283 A Q H > S+ 0 0 92 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.893 105.9 55.3 -65.1 -35.3 0.6 26.8 21.7 284 284 A L H X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.2 5,-0.3 0.929 104.7 53.6 -61.7 -41.5 -0.2 26.3 18.1 285 285 A R H X S+ 0 0 36 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.954 109.8 46.8 -57.7 -46.4 3.1 24.5 17.6 286 286 A A H X S+ 0 0 63 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.896 112.2 51.1 -66.1 -34.3 2.3 22.1 20.5 287 287 A A H X S+ 0 0 8 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.917 111.6 46.7 -64.6 -43.9 -1.2 21.5 19.1 288 288 A A H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.879 112.4 50.3 -68.5 -36.4 0.2 20.7 15.6 289 289 A V H X S+ 0 0 27 -4,-2.6 4,-2.5 -5,-0.3 -2,-0.2 0.956 112.7 46.1 -64.4 -46.3 2.8 18.4 17.1 290 290 A Q H X S+ 0 0 87 -4,-2.4 4,-2.8 -5,-0.2 -2,-0.2 0.902 112.4 52.2 -64.6 -34.4 0.2 16.6 19.1 291 291 A S H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.937 110.6 46.2 -64.7 -44.5 -2.0 16.4 16.1 292 292 A A H X S+ 0 0 0 -4,-2.5 4,-3.2 2,-0.2 5,-0.4 0.841 112.9 52.0 -65.1 -36.6 0.7 14.9 14.0 293 293 A T H X S+ 0 0 36 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.953 109.1 48.2 -61.4 -57.1 1.6 12.5 16.8 294 294 A D H < S+ 0 0 62 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.909 121.0 38.3 -46.3 -51.3 -2.0 11.3 17.1 295 295 A L H < S+ 0 0 63 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.832 135.0 12.1 -76.0 -38.5 -2.2 10.8 13.4 296 296 A Y H < S- 0 0 56 -4,-3.2 -3,-0.2 -5,-0.1 -2,-0.2 0.453 106.9 -95.2-128.0 -3.5 1.2 9.4 12.5 297 297 A G >< - 0 0 30 -4,-2.7 3,-2.8 -5,-0.4 6,-0.4 0.306 35.0 -88.5 94.0 136.0 3.1 8.4 15.6 298 298 A S T 3 S+ 0 0 89 1,-0.3 -1,-0.1 -5,-0.1 -5,-0.1 0.752 126.7 49.0 -42.8 -36.5 5.6 10.2 17.8 299 299 A T T 3 S+ 0 0 137 -6,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.414 87.9 126.2 -93.1 5.0 8.5 8.9 15.6 300 300 A S <> - 0 0 14 -3,-2.8 4,-1.6 1,-0.1 5,-0.1 -0.067 69.5-128.8 -61.8 156.3 6.9 10.0 12.3 301 301 A Q H > S+ 0 0 89 2,-0.2 4,-3.7 3,-0.2 5,-0.2 0.891 112.0 62.9 -59.9 -40.6 8.5 12.1 9.7 302 302 A E H > S+ 0 0 25 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.935 104.0 42.9 -52.9 -56.5 5.3 14.0 9.9 303 303 A V H > S+ 0 0 5 -6,-0.4 4,-1.9 -11,-0.2 -1,-0.2 0.910 115.8 50.7 -57.5 -42.2 5.9 15.0 13.6 304 304 A A H X S+ 0 0 31 -4,-1.6 4,-2.2 1,-0.2 -2,-0.2 0.883 109.4 50.2 -67.8 -35.6 9.5 15.8 12.7 305 305 A S H X S+ 0 0 0 -4,-3.7 4,-2.6 1,-0.2 -1,-0.2 0.916 106.9 54.3 -71.0 -36.4 8.5 17.9 9.8 306 306 A V H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.2 5,-0.2 0.920 110.4 47.1 -59.7 -40.4 6.1 19.9 11.9 307 307 A K H X S+ 0 0 93 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.928 111.1 51.4 -65.4 -44.1 8.9 20.7 14.4 308 308 A Q H X S+ 0 0 49 -4,-2.2 4,-3.2 2,-0.2 -2,-0.2 0.913 109.0 51.2 -57.4 -46.4 11.3 21.7 11.6 309 309 A A H X S+ 0 0 0 -4,-2.6 4,-1.5 1,-0.2 -1,-0.2 0.950 112.5 43.9 -61.2 -49.0 8.7 24.0 10.1 310 310 A F H <>S+ 0 0 0 -4,-2.0 5,-2.8 2,-0.2 4,-0.3 0.853 112.3 54.3 -66.5 -32.8 8.1 25.8 13.4 311 311 A D H ><5S+ 0 0 55 -4,-2.6 3,-1.9 1,-0.2 -2,-0.2 0.969 105.8 53.7 -61.4 -46.9 11.8 25.9 14.1 312 312 A A H 3<5S+ 0 0 0 -4,-3.2 -2,-0.2 1,-0.3 -1,-0.2 0.823 109.6 45.5 -60.4 -30.5 12.3 27.6 10.7 313 313 A V T 3<5S- 0 0 0 -4,-1.5 -96,-3.3 -5,-0.2 -1,-0.3 0.342 118.7-110.3 -95.7 12.6 9.8 30.4 11.5 314 314 A G T < 5S+ 0 0 12 -3,-1.9 2,-0.7 -4,-0.3 -3,-0.2 0.718 72.8 136.6 76.9 24.6 11.3 30.9 15.0 315 315 A V < 0 0 4 -5,-2.8 -1,-0.2 -6,-0.2 -2,-0.2 -0.890 360.0 360.0-108.5 112.8 8.3 29.5 16.9 316 316 A K 0 0 141 -2,-0.7 -1,-0.1 -3,-0.1 -5,-0.1 0.580 360.0 360.0-108.2 360.0 9.3 27.2 19.8