==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-JUL-08 3DO0 . COMPND 2 MOLECULE: THERMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THERMOPROTEOLYTICUS; . AUTHOR E.PECHKOVA,S.K.TRIPATHI,C.NICOLINI . 318 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12490.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 222 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 10.7 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 . 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 . 18 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 33.3 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 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 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 85 0, 0.0 2,-0.4 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 160.8 8.4 51.6 64.0 2 2 A T + 0 0 131 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.792 360.0 98.7 -88.0 136.3 6.3 54.7 64.6 3 3 A G S S- 0 0 41 -2,-0.4 2,-0.4 23,-0.0 22,-0.2 -0.924 70.4 -57.7 177.8-156.9 6.5 56.0 68.1 4 4 A T E -A 24 0A 98 20,-1.8 20,-3.1 -2,-0.3 2,-0.2 -0.952 48.8-109.6-117.7 143.5 8.2 58.6 70.3 5 5 A S E +A 23 0A 69 -2,-0.4 2,-0.3 18,-0.2 18,-0.2 -0.450 46.7 167.9 -70.5 131.5 11.9 59.1 70.9 6 6 A T E -A 22 0A 33 16,-2.9 16,-2.5 -2,-0.2 2,-0.4 -0.796 30.7-123.8-134.3 176.5 13.0 58.1 74.3 7 7 A V E +A 21 0A 86 -2,-0.3 14,-0.2 14,-0.2 2,-0.2 -0.975 27.1 178.3-131.9 119.8 16.2 57.4 76.2 8 8 A G E -A 20 0A 4 12,-2.8 12,-1.9 -2,-0.4 2,-0.3 -0.432 17.3-133.9-104.5-173.0 17.0 54.2 78.0 9 9 A V E +Ab 19 61A 30 51,-1.7 53,-3.4 10,-0.2 2,-0.3 -0.991 30.2 145.2-144.0 146.4 20.0 52.9 79.9 10 10 A G E -Ab 18 62A 0 8,-2.1 8,-2.6 -2,-0.3 2,-0.4 -0.932 41.5 -94.5-163.5-169.5 22.0 49.7 79.9 11 11 A R E -A 17 0A 110 51,-2.1 60,-0.3 -2,-0.3 6,-0.2 -0.945 33.2-139.3-124.8 137.9 25.3 48.0 80.3 12 12 A G > - 0 0 4 4,-2.8 3,-1.9 -2,-0.4 56,-0.2 -0.180 39.1 -83.0 -88.1-176.2 27.6 47.0 77.4 13 13 A V T 3 S+ 0 0 29 55,-0.5 122,-0.1 1,-0.3 55,-0.1 0.813 129.9 50.1 -57.4 -33.0 29.7 43.9 76.7 14 14 A L T 3 S- 0 0 73 121,-0.1 -1,-0.3 54,-0.1 3,-0.1 0.279 122.5-103.6 -92.6 9.4 32.5 45.3 78.9 15 15 A G S < S+ 0 0 49 -3,-1.9 2,-0.3 1,-0.3 -2,-0.1 0.569 74.1 143.8 81.8 10.8 30.2 46.0 81.8 16 16 A D - 0 0 47 1,-0.0 -4,-2.8 -5,-0.0 2,-0.4 -0.634 46.3-130.6 -84.9 135.3 30.1 49.8 81.1 17 17 A Q E +A 11 0A 127 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.708 35.9 160.5 -89.2 138.6 26.9 51.7 81.7 18 18 A K E -A 10 0A 14 -8,-2.6 -8,-2.1 -2,-0.4 2,-0.3 -0.997 37.6-112.5-154.2 154.0 25.6 54.0 79.0 19 19 A N E -A 9 0A 104 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.620 31.5-166.9 -83.3 145.9 22.5 55.8 77.7 20 20 A I E -A 8 0A 3 -12,-1.9 -12,-2.8 -2,-0.3 2,-0.4 -0.999 23.5-117.1-136.4 138.5 20.9 54.8 74.4 21 21 A N E +A 7 0A 42 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.615 43.5 170.0 -71.3 126.4 18.3 56.4 72.2 22 22 A T E -A 6 0A 1 -16,-2.5 -16,-2.9 -2,-0.4 2,-0.4 -0.711 29.6-124.1-128.7 176.4 15.2 54.2 71.9 23 23 A T E -AC 5 29A 0 6,-1.9 6,-3.1 -18,-0.2 2,-0.5 -0.997 20.0-144.9-129.0 130.2 11.7 54.5 70.5 24 24 A Y E +AC 4 28A 97 -20,-3.1 -20,-1.8 -2,-0.4 4,-0.2 -0.839 41.2 132.2 -98.9 128.2 8.5 53.9 72.5 25 25 A S S S- 0 0 52 2,-2.5 2,-2.2 -2,-0.5 -23,-0.0 -0.514 96.8 -44.1-166.5 92.3 5.3 52.3 71.2 26 26 A T S S+ 0 0 112 -2,-0.1 2,-0.3 32,-0.0 -2,-0.1 -0.419 140.4 36.6 73.1 -61.2 4.0 49.5 73.5 27 27 A Y S S- 0 0 117 -2,-2.2 -2,-2.5 -4,-0.1 2,-0.6 -0.728 91.6-113.6-103.4 164.8 7.7 48.3 73.8 28 28 A Y E -CD 24 57A 59 29,-2.8 29,-2.3 -2,-0.3 2,-0.3 -0.910 39.2-159.0 -96.0 119.8 10.9 50.3 73.9 29 29 A Y E -CD 23 56A 44 -6,-3.1 2,-2.4 -2,-0.6 -6,-1.9 -0.784 29.2-112.4-102.9 142.8 12.8 49.5 70.7 30 30 A L S S+ 0 0 0 25,-2.2 11,-2.1 -2,-0.3 2,-0.4 -0.504 73.4 130.1 -67.1 80.0 16.5 49.9 69.9 31 31 A Q E -E 40 0B 8 -2,-2.4 2,-0.8 9,-0.2 9,-0.2 -0.943 43.5-161.3-142.8 110.1 15.7 52.7 67.4 32 32 A D E > -E 39 0B 3 7,-2.5 7,-1.4 -2,-0.4 3,-0.5 -0.851 9.3-179.8 -99.2 108.5 17.6 56.0 67.6 33 33 A N T 3 + 0 0 59 -2,-0.8 -1,-0.1 -11,-0.3 5,-0.1 0.459 69.0 77.8 -86.5 -1.8 15.6 58.6 65.7 34 34 A T T 3 S+ 0 0 85 1,-0.1 2,-0.6 5,-0.1 -1,-0.2 0.580 84.3 64.9 -83.9 -12.9 18.2 61.4 66.4 35 35 A R S X S- 0 0 50 -3,-0.5 3,-2.1 4,-0.1 -1,-0.1 -0.911 112.1 -66.1-119.2 108.5 20.7 60.3 63.8 36 36 A G T 3 S- 0 0 25 -2,-0.6 62,-0.1 1,-0.3 3,-0.1 -0.188 112.1 -17.5 55.3-141.7 19.8 60.5 60.1 37 37 A N T 3 S- 0 0 109 60,-2.3 -1,-0.3 1,-0.3 62,-0.2 0.209 120.8 -83.0 -81.1 13.8 17.0 58.2 59.0 38 38 A G < - 0 0 2 -3,-2.1 62,-2.6 60,-0.1 2,-0.5 -0.045 27.7-106.7 110.2 155.7 17.7 56.2 62.2 39 39 A I E -Ef 32 100B 0 -7,-1.4 -7,-2.5 60,-0.2 2,-0.4 -0.998 37.3-171.8-119.4 121.9 19.9 53.5 63.8 40 40 A F E -Ef 31 101B 18 60,-3.1 62,-2.1 -2,-0.5 2,-0.4 -0.969 6.9-162.7-123.9 131.2 18.0 50.2 64.3 41 41 A T E - f 0 102B 0 -11,-2.1 14,-2.7 -2,-0.4 2,-0.3 -0.942 10.9-162.5-122.5 136.7 19.4 47.2 66.1 42 42 A Y E -Gf 54 103B 25 60,-2.9 62,-2.3 -2,-0.4 2,-0.6 -0.855 20.3-126.2-122.2 150.1 18.0 43.7 65.8 43 43 A D E -Gf 53 104B 23 10,-2.9 10,-2.3 -2,-0.3 62,-0.2 -0.875 15.6-173.8 -90.6 116.9 18.0 40.3 67.6 44 44 A A > - 0 0 4 60,-2.7 3,-2.4 -2,-0.6 5,-0.3 0.471 29.1-142.4 -85.9 -4.6 19.2 37.4 65.3 45 45 A K T 3 - 0 0 104 59,-0.3 61,-0.1 1,-0.3 60,-0.1 0.733 63.2 -58.4 51.2 36.0 18.3 34.9 68.2 46 46 A Y T 3 S+ 0 0 107 59,-2.6 -1,-0.3 1,-0.3 2,-0.2 0.541 115.3 112.2 72.6 9.9 21.3 32.6 67.4 47 47 A R S < S- 0 0 175 -3,-2.4 60,-2.0 58,-0.3 -1,-0.3 -0.513 71.7-130.5-102.1 172.3 20.1 32.1 63.8 48 48 A T S S+ 0 0 80 58,-0.2 2,-0.2 -2,-0.2 -3,-0.1 0.326 71.1 114.7-107.8 6.1 21.6 33.2 60.6 49 49 A T - 0 0 101 -5,-0.3 -2,-0.2 2,-0.1 58,-0.1 -0.556 68.9-103.2 -67.5 139.4 18.4 34.7 59.2 50 50 A L S S- 0 0 51 -2,-0.2 -2,-0.1 1,-0.1 71,-0.0 -0.957 80.3 -3.3-127.6 150.4 18.7 38.5 58.9 51 51 A P S S- 0 0 44 0, 0.0 2,-0.3 0, 0.0 53,-0.1 -0.984 80.8-167.2 -77.9 -14.6 18.0 41.0 60.2 52 52 A G - 0 0 35 -8,-0.1 2,-0.4 51,-0.1 -8,-0.2 -0.791 48.1 -23.4 98.6-151.3 15.9 39.2 62.8 53 53 A S E -G 43 0B 50 -10,-2.3 -10,-2.9 -2,-0.3 2,-0.1 -0.794 67.6-106.1-100.4 139.1 13.6 41.1 65.1 54 54 A L E -G 42 0B 32 -2,-0.4 -12,-0.3 -12,-0.2 2,-0.2 -0.461 54.3 -98.4 -57.6 131.9 13.8 44.8 65.9 55 55 A W - 0 0 12 -14,-2.7 -25,-2.2 -25,-0.3 2,-0.4 -0.370 49.0-172.8 -69.0 120.9 15.1 44.8 69.5 56 56 A A E -D 29 0A 42 -2,-0.2 2,-0.4 -27,-0.2 -27,-0.2 -0.916 7.4-176.3-119.6 140.8 12.2 45.3 71.9 57 57 A D E -D 28 0A 22 -29,-2.3 -29,-2.8 -2,-0.4 3,-0.1 -1.000 23.5-142.8-141.7 136.6 12.4 45.8 75.6 58 58 A A S S+ 0 0 76 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.809 95.9 21.2 -71.1 -32.2 9.6 46.1 78.2 59 59 A D S S- 0 0 90 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.387 95.8-114.2-124.4 3.8 11.1 48.7 80.5 60 60 A N S S+ 0 0 16 1,-0.2 -51,-1.7 -32,-0.2 2,-0.4 0.747 81.5 115.9 65.1 21.6 13.8 50.7 78.6 61 61 A Q E -b 9 0A 99 -53,-0.2 2,-0.5 -51,-0.0 -2,-0.3 -0.995 46.4-168.1-121.0 128.6 16.6 49.3 80.9 62 62 A F E +b 10 0A 0 -53,-3.4 -51,-2.1 -2,-0.4 9,-0.1 -0.567 41.6 123.4-120.5 64.7 19.1 47.0 79.2 63 63 A F + 0 0 53 -2,-0.5 -1,-0.2 -53,-0.3 2,-0.1 0.386 37.2 111.4-106.2 2.6 21.1 45.3 81.9 64 64 A A S >> S- 0 0 50 -3,-0.2 4,-1.0 1,-0.1 3,-1.0 -0.436 76.3-121.5 -73.3 150.3 20.6 41.6 81.1 65 65 A S G >4 S+ 0 0 116 1,-0.2 3,-0.8 2,-0.2 -1,-0.1 0.920 116.6 56.9 -58.6 -36.5 23.6 39.7 79.9 66 66 A Y G 34 S+ 0 0 68 1,-0.2 4,-0.4 2,-0.1 -1,-0.2 0.762 104.1 54.5 -60.2 -28.8 21.6 39.0 76.6 67 67 A D G <> S+ 0 0 16 -3,-1.0 4,-2.6 1,-0.2 3,-0.5 0.726 86.1 85.2 -75.4 -28.4 21.1 42.8 76.1 68 68 A A H S+ 0 0 4 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.853 115.4 50.6 -60.9 -33.8 25.9 43.0 72.6 70 70 A A H > S+ 0 0 0 -3,-0.5 4,-2.4 -4,-0.4 5,-0.3 0.915 107.3 52.9 -66.0 -47.4 22.7 44.9 71.5 71 71 A V H X S+ 0 0 0 -4,-2.6 4,-3.0 -60,-0.3 5,-0.2 0.937 114.9 41.6 -51.2 -49.7 23.5 47.9 73.7 72 72 A D H X S+ 0 0 0 -4,-2.0 4,-3.0 2,-0.2 5,-0.3 0.896 112.2 51.4 -73.2 -42.7 27.0 48.2 72.3 73 73 A A H X S+ 0 0 0 -4,-2.4 4,-1.6 -5,-0.2 -1,-0.2 0.934 117.6 42.1 -56.6 -44.3 26.1 47.6 68.6 74 74 A H H X S+ 0 0 4 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.959 118.3 43.8 -68.0 -53.3 23.5 50.3 68.9 75 75 A Y H X S+ 0 0 92 -4,-3.0 4,-1.9 -5,-0.3 -2,-0.2 0.922 115.4 46.8 -58.6 -50.3 25.6 52.8 71.0 76 76 A Y H X S+ 0 0 4 -4,-3.0 4,-2.3 1,-0.2 -1,-0.2 0.787 106.0 58.4 -71.7 -27.7 28.8 52.4 68.9 77 77 A A H X S+ 0 0 0 -4,-1.6 4,-2.6 -5,-0.3 -1,-0.2 0.921 107.5 49.2 -60.2 -43.9 26.9 52.8 65.6 78 78 A G H X S+ 0 0 3 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.912 110.2 49.9 -58.9 -46.9 25.8 56.2 66.9 79 79 A V H X S+ 0 0 18 -4,-1.9 4,-2.8 2,-0.2 -1,-0.2 0.919 111.6 48.3 -57.7 -45.0 29.3 57.1 67.9 80 80 A T H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.920 110.6 51.3 -63.0 -44.4 30.6 56.1 64.4 81 81 A Y H X S+ 0 0 13 -4,-2.6 4,-2.1 1,-0.2 11,-0.3 0.922 111.1 49.1 -54.2 -45.7 27.7 58.2 62.8 82 82 A D H X S+ 0 0 36 -4,-2.6 4,-3.2 1,-0.2 5,-0.4 0.916 108.2 53.4 -65.7 -44.6 28.8 61.1 64.9 83 83 A Y H X>S+ 0 0 9 -4,-2.8 4,-2.7 1,-0.2 5,-0.7 0.948 111.3 44.7 -48.9 -55.2 32.4 60.7 63.9 84 84 A Y H X5S+ 0 0 5 -4,-2.4 6,-3.1 1,-0.2 4,-1.0 0.854 118.5 44.2 -63.7 -35.7 31.6 60.8 60.2 85 85 A K H X5S+ 0 0 89 -4,-2.1 4,-0.7 4,-0.3 -2,-0.2 0.921 121.2 35.5 -73.2 -49.9 29.2 63.8 60.6 86 86 A N H <5S+ 0 0 91 -4,-3.2 -2,-0.2 -5,-0.2 -3,-0.2 0.830 128.8 33.9 -78.5 -31.9 31.3 66.0 62.9 87 87 A V H <5S+ 0 0 64 -4,-2.7 -3,-0.2 -5,-0.4 -2,-0.2 0.883 135.9 17.1 -91.6 -41.1 34.7 65.1 61.5 88 88 A H H < - 0 0 60 -2,-0.5 6,-2.3 4,-0.3 4,-0.5 -0.779 63.8 -46.0 -96.0 102.2 25.8 62.0 56.9 92 92 A S T >4 S- 0 0 3 -2,-0.9 3,-0.9 -11,-0.3 7,-0.1 0.042 92.2 -54.3 57.9-175.0 25.7 58.2 57.5 93 93 A Y T 34 S+ 0 0 24 5,-0.3 58,-0.2 1,-0.2 -1,-0.2 0.792 139.0 43.4 -69.0 -29.9 27.4 55.7 55.2 94 94 A D T 34 S- 0 0 47 -3,-0.2 -1,-0.2 4,-0.1 -2,-0.2 0.449 108.7-118.2 -92.2 -2.3 25.8 56.9 51.9 95 95 A G S << S+ 0 0 32 -3,-0.9 -4,-0.3 -4,-0.5 -3,-0.2 0.500 101.6 84.1 77.3 1.6 26.2 60.6 52.7 96 96 A N S S- 0 0 123 -5,-0.2 -4,-0.2 -6,-0.1 -3,-0.1 -0.081 112.5 -97.1-125.6 35.9 22.4 60.9 52.6 97 97 A N - 0 0 38 -6,-2.3 -60,-2.3 1,-0.2 -5,-0.2 0.781 55.5-173.6 57.3 31.7 21.5 59.8 56.2 98 98 A A - 0 0 13 -7,-0.5 -5,-0.3 -62,-0.1 -1,-0.2 -0.244 34.1 -97.2 -53.1 142.0 20.7 56.2 55.2 99 99 A A - 0 0 16 -62,-0.2 2,-0.6 -63,-0.1 -60,-0.2 -0.372 35.5-136.7 -61.0 139.8 19.3 54.1 58.1 100 100 A I E -f 39 0B 1 -62,-2.6 -60,-3.1 -3,-0.1 2,-0.4 -0.891 21.1-169.7-103.9 121.1 21.9 52.0 59.9 101 101 A R E +f 40 0B 93 -2,-0.6 19,-2.8 17,-0.3 2,-0.3 -0.913 6.8 177.5-115.1 135.1 20.9 48.5 60.7 102 102 A S E -fh 41 120B 0 -62,-2.1 -60,-2.9 -2,-0.4 2,-0.4 -0.990 12.0-158.5-131.4 146.4 22.8 46.0 63.0 103 103 A S E -fh 42 121B 0 17,-1.9 19,-2.6 -2,-0.3 2,-0.2 -0.982 10.7-170.9-123.0 135.3 22.0 42.4 64.1 104 104 A V E +f 43 0B 0 -62,-2.3 -60,-2.7 -2,-0.4 -59,-0.3 -0.726 63.7 44.4-118.6 171.0 23.5 40.8 67.2 105 105 A H S S+ 0 0 6 17,-0.4 -59,-2.6 -2,-0.2 2,-0.5 0.871 74.7 177.5 59.8 37.3 23.5 37.2 68.5 106 106 A Y - 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0 0 23 -5,-2.0 -1,-0.3 -6,-0.1 -2,-0.1 -0.635 60.4-104.6 -90.3 144.6 51.2 40.6 59.2 214 214 A P - 0 0 9 0, 0.0 25,-0.2 0, 0.0 -1,-0.1 -0.361 25.5-173.7 -65.0 143.6 53.6 42.2 56.6 215 215 A D S S+ 0 0 14 1,-0.1 2,-0.3 -7,-0.1 3,-0.1 0.110 72.9 49.3-118.5 12.6 54.9 45.7 57.3 216 216 A H S > S- 0 0 39 1,-0.1 3,-1.8 98,-0.1 98,-0.2 -0.992 81.1-123.2-152.4 145.4 56.6 46.0 53.9 217 217 A Y G > S+ 0 0 61 96,-2.6 3,-1.7 -2,-0.3 97,-0.1 0.817 110.1 63.0 -59.0 -30.2 55.6 45.4 50.3 218 218 A S G 3 S+ 0 0 87 1,-0.3 -1,-0.3 95,-0.1 96,-0.1 0.707 103.1 50.5 -68.4 -19.4 58.4 42.9 49.8 219 219 A K G < S+ 0 0 117 -3,-1.8 -1,-0.3 2,-0.1 -2,-0.2 0.194 83.1 138.5-102.6 13.8 56.9 40.7 52.5 220 220 A R < - 0 0 96 -3,-1.7 2,-0.4 1,-0.1 -3,-0.1 -0.268 59.7-113.2 -63.3 146.2 53.4 40.7 51.0 221 221 A Y - 0 0 61 8,-0.2 -1,-0.1 1,-0.1 12,-0.1 -0.674 30.9-176.1 -78.2 130.6 51.4 37.5 50.9 222 222 A T + 0 0 119 -2,-0.4 -1,-0.1 -63,-0.0 -2,-0.0 0.407 47.3 93.6-111.9 -0.7 50.9 36.4 47.2 223 223 A G S S- 0 0 27 1,-0.0 -2,-0.0 2,-0.0 0, 0.0 0.114 80.5-104.9 -85.6-162.1 48.7 33.3 47.6 224 224 A T S > S+ 0 0 129 4,-0.1 4,-1.0 3,-0.1 3,-0.5 0.649 75.6 109.8-106.6 -17.1 44.9 32.8 47.5 225 225 A Q H >> S+ 0 0 143 1,-0.2 4,-1.9 2,-0.2 3,-1.1 -0.144 81.3 20.1 -56.6 156.0 43.9 32.3 51.1 226 226 A D H 3> S- 0 0 49 1,-0.3 4,-2.3 2,-0.2 5,-0.3 0.878 138.4 -58.2 52.0 46.0 41.8 35.1 52.7 227 227 A N H 34 S- 0 0 86 -3,-0.5 -68,-2.6 1,-0.2 -1,-0.3 0.826 112.4 -39.8 53.8 37.1 40.7 36.5 49.4 228 228 A G H << S- 0 0 4 -3,-1.1 -1,-0.2 -4,-1.0 -2,-0.2 0.805 115.0 -54.5 78.7 29.1 44.4 37.0 48.4 229 229 A G H >X>S+ 0 0 0 -4,-1.9 4,-3.2 -5,-0.1 3,-1.6 0.764 78.2 158.3 84.2 32.3 45.4 38.2 51.8 230 230 A V T 3<5S+ 0 0 0 -4,-2.3 4,-0.3 1,-0.3 -64,-0.1 0.816 81.6 38.0 -62.8 -33.6 43.0 41.1 52.5 231 231 A H T 345S+ 0 0 16 -5,-0.3 -1,-0.3 2,-0.1 -4,-0.1 0.365 123.2 45.9 -93.0 3.3 43.5 40.9 56.3 232 232 A I T X45S+ 0 0 44 -3,-1.6 3,-1.9 -6,-0.2 4,-0.2 0.792 112.6 42.2-106.7 -59.1 47.2 40.2 55.9 233 233 A N T >X5S+ 0 0 6 -4,-3.2 3,-1.2 1,-0.3 4,-0.8 0.652 95.6 81.0 -67.0 -14.1 48.4 42.7 53.3 234 234 A S H 3> S+ 0 0 2 -3,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.851 89.7 54.6 -51.6 -38.3 49.3 45.4 57.4 236 236 A I H <> S+ 0 0 0 -3,-1.2 4,-1.6 -4,-0.2 -1,-0.2 0.908 114.6 39.2 -67.7 -39.1 51.4 47.3 54.8 237 237 A I H X S+ 0 0 0 -4,-0.8 4,-2.6 -3,-0.3 -2,-0.2 0.878 113.5 54.2 -77.1 -40.7 48.8 50.0 54.5 238 238 A N H X S+ 0 0 1 -4,-3.1 4,-2.9 2,-0.2 -2,-0.2 0.917 109.8 49.5 -58.1 -43.2 48.0 50.1 58.2 239 239 A K H X S+ 0 0 20 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.912 110.0 49.9 -61.0 -47.1 51.7 50.6 58.9 240 240 A A H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.918 112.3 48.1 -57.1 -44.1 51.9 53.5 56.3 241 241 A A H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.919 110.7 50.9 -63.4 -47.7 48.8 55.1 57.9 242 242 A Y H X S+ 0 0 55 -4,-2.9 4,-3.2 -37,-0.2 5,-0.5 0.919 111.4 48.0 -53.1 -48.1 50.4 54.7 61.4 243 243 A L H X S+ 0 0 2 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.907 108.3 53.8 -62.6 -43.8 53.6 56.4 60.2 244 244 A I H < S+ 0 0 0 -4,-2.4 14,-2.7 -5,-0.2 15,-0.4 0.919 119.1 36.3 -56.1 -41.8 51.8 59.3 58.5 245 245 A S H < S+ 0 0 3 -4,-2.1 14,-2.5 12,-0.2 -2,-0.2 0.962 135.4 17.1 -74.6 -54.0 50.0 60.0 61.8 246 246 A Q H < S- 0 0 81 -4,-3.2 11,-0.3 11,-0.2 -3,-0.2 0.531 93.9-143.1-104.2 -14.0 52.7 59.2 64.4 247 247 A G < + 0 0 10 -4,-2.3 2,-0.2 -5,-0.5 9,-0.2 0.036 32.4 146.0 69.9 176.0 55.9 59.2 62.5 248 248 A G E -L 255 0E 35 7,-2.4 7,-2.1 -5,-0.1 2,-0.4 -0.779 49.0 -78.2 144.3 171.9 58.9 57.0 63.0 249 249 A T E +L 254 0E 94 -2,-0.2 2,-0.3 5,-0.2 5,-0.2 -0.903 42.6 173.6-107.2 141.3 61.7 55.1 61.3 250 250 A H E > S-L 253 0E 16 3,-2.0 3,-1.7 -2,-0.4 -2,-0.0 -0.964 70.3 -9.7-152.3 122.6 60.8 51.9 59.5 251 251 A Y T 3 S- 0 0 109 -2,-0.3 3,-0.1 1,-0.3 63,-0.0 0.844 129.0 -56.1 47.1 42.1 63.3 49.9 57.4 252 252 A G T 3 S+ 0 0 72 1,-0.2 2,-0.5 0, 0.0 -1,-0.3 0.646 112.6 120.0 71.6 14.3 65.8 52.8 57.6 253 253 A V E < -L 250 0E 37 -3,-1.7 -3,-2.0 59,-0.1 2,-0.4 -0.965 55.3-142.2-113.2 126.4 63.2 55.3 56.2 254 254 A S E -L 249 0E 73 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.712 15.0-169.6 -94.6 134.7 62.3 58.3 58.4 255 255 A V E -L 248 0E 9 -7,-2.1 -7,-2.4 -2,-0.4 2,-0.6 -0.983 15.3-146.3-128.7 126.8 58.8 59.7 58.6 256 256 A V - 0 0 84 -2,-0.4 -9,-0.2 -9,-0.2 53,-0.1 -0.811 29.4-127.7 -89.5 120.0 57.7 63.0 60.3 257 257 A G - 0 0 33 -2,-0.6 -12,-0.2 -11,-0.3 -11,-0.2 -0.330 21.5-170.4 -71.7 146.3 54.2 62.5 61.8 258 258 A I - 0 0 23 -14,-2.7 4,-0.4 1,-0.2 -13,-0.2 0.333 46.6-108.6-118.4 4.3 51.4 64.9 61.0 259 259 A G > - 0 0 27 -14,-2.5 4,-1.8 -15,-0.4 -1,-0.2 0.061 30.4 -75.5 91.4 164.9 48.8 63.7 63.5 260 260 A R H > S+ 0 0 92 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.873 121.5 57.3 -66.3 -42.0 45.5 61.7 63.4 261 261 A D H > S+ 0 0 127 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.934 111.6 42.1 -58.2 -46.5 43.3 64.6 62.2 262 262 A K H > S+ 0 0 71 -4,-0.4 4,-2.8 2,-0.2 -1,-0.2 0.861 111.2 54.8 -71.6 -35.5 45.3 65.1 59.1 263 263 A L H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 5,-0.3 0.962 111.2 47.5 -56.5 -48.5 45.7 61.3 58.5 264 264 A G H X S+ 0 0 3 -4,-2.7 4,-2.2 1,-0.2 5,-0.2 0.907 112.4 47.9 -60.1 -46.5 41.9 61.1 58.6 265 265 A K H X S+ 0 0 105 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.915 113.6 47.7 -59.5 -46.1 41.5 64.1 56.2 266 266 A I H X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.918 116.4 41.2 -65.0 -46.4 44.0 62.7 53.8 267 267 A F H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.809 113.0 53.9 -73.7 -31.2 42.6 59.2 53.7 268 268 A Y H X S+ 0 0 32 -4,-2.2 4,-2.7 -5,-0.3 -2,-0.2 0.939 111.4 45.8 -66.3 -44.8 38.9 60.3 53.6 269 269 A R H X>S+ 0 0 76 -4,-2.1 4,-1.4 -5,-0.2 5,-0.6 0.902 113.5 49.9 -62.3 -42.4 39.7 62.5 50.6 270 270 A A H X>S+ 0 0 0 -4,-2.0 5,-2.5 -5,-0.2 4,-1.9 0.945 113.5 46.0 -58.0 -50.0 41.5 59.6 49.0 271 271 A L H <5S+ 0 0 1 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.914 120.5 37.1 -60.6 -46.4 38.7 57.3 49.6 272 272 A T H <5S+ 0 0 39 -4,-2.7 -1,-0.2 -5,-0.1 -2,-0.2 0.530 130.3 25.6 -86.9 -10.1 35.9 59.7 48.4 273 273 A Q H <5S+ 0 0 108 -4,-1.4 -3,-0.2 -3,-0.3 -2,-0.2 0.691 128.8 19.2-126.9 -38.1 37.7 61.3 45.5 274 274 A Y T < - 0 0 62 -2,-0.1 3,-1.4 -122,-0.1 -120,-0.1 -0.748 40.6 -90.6-127.9 170.0 38.3 53.1 42.4 277 277 A P T 3 S+ 0 0 62 0, 0.0 -121,-2.7 0, 0.0 -123,-0.1 0.813 125.7 35.9 -54.7 -30.5 37.1 49.5 42.7 278 278 A T T 3 S+ 0 0 97 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.196 81.1 143.7-113.0 16.8 40.3 48.1 41.3 279 279 A S < - 0 0 4 -3,-1.4 -115,-0.2 -126,-0.1 2,-0.2 -0.288 34.0-155.3 -55.9 137.0 42.9 50.5 42.8 280 280 A N > - 0 0 62 -120,-0.1 4,-2.1 -119,-0.1 3,-0.3 -0.509 35.5 -88.0-103.4-179.8 46.2 48.8 43.8 281 281 A F H > S+ 0 0 1 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.868 127.2 54.2 -58.2 -39.9 48.8 49.9 46.5 282 282 A S H > S+ 0 0 57 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.882 110.4 47.1 -61.3 -41.0 50.7 52.0 44.0 283 283 A Q H > S+ 0 0 94 -3,-0.3 4,-2.7 2,-0.2 -2,-0.2 0.833 107.4 56.0 -70.9 -33.1 47.4 53.8 43.1 284 284 A L H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.900 106.5 51.3 -62.3 -41.2 46.6 54.3 46.9 285 285 A R H X S+ 0 0 37 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.950 112.4 45.6 -59.7 -46.7 50.0 56.0 47.2 286 286 A A H X S+ 0 0 61 -4,-1.8 4,-2.6 1,-0.2 -2,-0.2 0.884 113.0 50.7 -61.8 -42.2 49.1 58.3 44.3 287 287 A A H X S+ 0 0 6 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.904 112.8 45.5 -60.8 -44.1 45.6 59.0 45.7 288 288 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.869 113.8 48.5 -71.8 -37.8 47.0 59.8 49.2 289 289 A V H X S+ 0 0 28 -4,-2.4 4,-2.0 -5,-0.2 -2,-0.2 0.930 113.2 48.2 -65.4 -44.7 49.7 62.1 47.7 290 290 A Q H X S+ 0 0 84 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.907 112.1 49.6 -62.6 -42.2 47.2 63.9 45.5 291 291 A S H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.916 110.2 48.6 -62.3 -49.0 44.8 64.3 48.5 292 292 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 5,-0.4 0.860 111.8 52.6 -59.1 -35.8 47.5 65.7 50.7 293 293 A T H X S+ 0 0 38 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.936 108.2 48.8 -63.6 -51.8 48.4 68.1 47.8 294 294 A D H < S+ 0 0 65 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.835 120.9 37.4 -51.5 -40.2 44.7 69.3 47.4 295 295 A L H < S+ 0 0 70 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.840 134.5 12.8 -88.8 -36.0 44.5 70.0 51.1 296 296 A Y H < S- 0 0 61 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.500 107.7 -92.7-126.3 -7.7 47.9 71.3 52.2 297 297 A G >< - 0 0 32 -4,-2.0 3,-1.7 -5,-0.4 6,-0.4 0.126 35.9 -91.6 97.8 145.2 49.9 72.2 49.0 298 298 A S T 3 S+ 0 0 78 1,-0.3 -1,-0.1 -5,-0.1 -5,-0.1 0.701 125.0 46.1 -65.6 -25.6 52.4 70.2 47.0 299 299 A T T 3 S+ 0 0 142 -6,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.164 90.5 125.9 -99.9 17.5 55.5 71.3 48.9 300 300 A S S <> S- 0 0 15 -3,-1.7 4,-1.9 1,-0.1 5,-0.1 -0.258 73.4-120.6 -71.8 158.8 53.8 70.8 52.3 301 301 A Q H > S+ 0 0 101 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.789 114.9 60.2 -59.6 -31.5 55.1 68.7 55.2 302 302 A E H > S+ 0 0 23 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.940 106.0 43.7 -67.9 -47.0 51.9 66.7 54.9 303 303 A V H > S+ 0 0 2 -6,-0.4 4,-2.1 -11,-0.2 -2,-0.2 0.921 113.8 51.8 -60.8 -47.5 52.7 65.7 51.2 304 304 A A H X S+ 0 0 43 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.891 109.3 50.5 -54.7 -44.3 56.4 64.9 52.2 305 305 A S H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.830 107.4 52.4 -67.4 -37.1 55.3 62.7 55.1 306 306 A V H X S+ 0 0 0 -4,-1.7 4,-2.6 2,-0.2 5,-0.2 0.934 111.4 47.3 -61.5 -48.2 52.8 60.6 52.9 307 307 A K H X S+ 0 0 88 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.912 113.4 48.0 -58.4 -47.0 55.6 60.0 50.4 308 308 A Q H X S+ 0 0 75 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.887 110.6 51.3 -61.7 -41.9 58.0 59.0 53.2 309 309 A A H X S+ 0 0 0 -4,-2.4 4,-1.3 2,-0.2 -2,-0.2 0.944 113.2 44.5 -62.8 -47.2 55.4 56.7 54.8 310 310 A F H <>S+ 0 0 0 -4,-2.6 5,-2.8 1,-0.2 -2,-0.2 0.892 112.3 52.5 -64.6 -39.6 54.8 54.9 51.6 311 311 A D H ><5S+ 0 0 44 -4,-2.6 3,-1.8 -5,-0.2 -2,-0.2 0.925 105.1 57.3 -55.3 -47.4 58.6 54.7 50.9 312 312 A A H 3<5S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.826 109.3 43.2 -54.9 -38.7 59.0 53.2 54.3 313 313 A V T 3<5S- 0 0 0 -4,-1.3 -96,-2.6 -3,-0.2 -1,-0.3 0.217 119.2-109.6 -95.2 13.3 56.7 50.3 53.5 314 314 A G T < 5S+ 0 0 14 -3,-1.8 2,-0.7 -98,-0.2 -3,-0.2 0.732 71.5 139.2 69.8 27.3 58.2 49.8 50.1 315 315 A V < 0 0 4 -5,-2.8 -1,-0.2 -6,-0.1 -2,-0.1 -0.910 360.0 360.0-107.5 111.1 55.2 51.1 48.1 316 316 A K 0 0 154 -2,-0.7 -1,-0.1 -3,-0.1 -5,-0.1 0.476 360.0 360.0-103.1 360.0 56.1 53.3 45.1 317 ! 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 0.0 318 1001 A V 0 0 7 0, 0.0 -204,-0.1 0, 0.0 -206,-0.1 0.000 360.0 360.0 360.0 -26.4 36.6 42.0 61.0 319 1002 A K 0 0 100 -206,-0.3 -206,-0.1 -208,-0.1 -116,-0.0 -0.884 360.0 360.0-133.4 360.0 38.9 39.0 60.5