==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-JAN-99 2TLX . COMPND 2 MOLECULE: THERMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THERMOPROTEOLYTICUS; . AUTHOR A.C.ENGLISH,S.H.DONE,C.R.GROOM,R.E.HUBBARD . 318 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12709.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 221 69.5 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 . 16 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 9.4 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 0 2 1 1 1 0 0 0 0 2 0 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,-0.5 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 154.0 8.3 52.3 -0.0 2 2 A T + 0 0 135 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.891 360.0 101.9 -95.9 130.1 6.3 55.5 0.5 3 3 A G - 0 0 37 -2,-0.5 2,-0.4 22,-0.0 22,-0.2 -0.936 69.4 -49.3-178.2-161.3 6.5 56.7 4.1 4 4 A T E -A 24 0A 92 20,-2.3 20,-3.3 -2,-0.3 2,-0.3 -0.822 49.1-122.1-103.3 130.8 8.0 59.2 6.7 5 5 A S E +A 23 0A 69 -2,-0.4 2,-0.2 18,-0.2 18,-0.2 -0.542 44.8 155.3 -70.8 133.6 11.7 59.7 6.9 6 6 A T E -A 22 0A 53 16,-2.7 16,-2.1 -2,-0.3 2,-0.4 -0.775 38.5-111.5-146.4-176.6 13.2 59.0 10.4 7 7 A V E -A 21 0A 77 -2,-0.2 14,-0.2 14,-0.2 2,-0.2 -0.989 28.6-177.5-126.8 126.9 16.4 58.0 12.1 8 8 A G E -A 20 0A 3 12,-3.1 12,-1.9 -2,-0.4 2,-0.3 -0.431 17.4-129.9-113.3-178.9 17.0 54.7 13.9 9 9 A V E +Ab 19 61A 25 51,-1.6 53,-3.1 10,-0.2 2,-0.3 -0.978 32.3 146.5-134.5 142.6 19.9 53.3 15.9 10 10 A G E -Ab 18 62A 0 8,-2.4 8,-2.3 -2,-0.3 2,-0.4 -0.935 40.1-102.6-158.6-173.2 21.9 50.1 15.7 11 11 A R E -A 17 0A 115 51,-2.1 60,-0.2 -2,-0.3 6,-0.2 -0.994 31.1-140.7-124.5 136.1 25.2 48.4 16.1 12 12 A G > - 0 0 5 4,-2.6 3,-2.0 -2,-0.4 56,-0.2 -0.037 38.7 -80.9 -85.5-172.9 27.5 47.4 13.2 13 13 A V T 3 S+ 0 0 30 55,-0.5 122,-0.1 1,-0.3 55,-0.1 0.852 128.5 50.0 -57.3 -37.5 29.7 44.3 12.6 14 14 A L T 3 S- 0 0 79 54,-0.1 -1,-0.3 121,-0.1 -2,-0.0 0.256 121.6-103.5 -90.9 8.4 32.5 45.6 14.8 15 15 A G S < S+ 0 0 48 -3,-2.0 2,-0.3 1,-0.3 -2,-0.1 0.510 74.2 140.3 90.3 0.0 30.2 46.4 17.7 16 16 A D - 0 0 51 1,-0.1 -4,-2.6 0, 0.0 2,-0.3 -0.625 49.5-125.5 -81.9 141.6 30.0 50.2 17.2 17 17 A Q E +A 11 0A 134 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.615 36.3 165.7 -89.1 133.9 26.8 52.1 17.6 18 18 A K E -A 10 0A 13 -8,-2.3 -8,-2.4 -2,-0.3 2,-0.3 -0.991 34.9-118.9-145.9 157.2 25.6 54.4 14.8 19 19 A N E -A 9 0A 107 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.758 31.7-165.8 -93.3 143.1 22.5 56.2 13.7 20 20 A I E -A 8 0A 3 -12,-1.9 -12,-3.1 -2,-0.3 2,-0.4 -0.984 23.0-114.2-135.1 145.6 21.0 55.2 10.3 21 21 A N E +A 7 0A 42 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.640 44.3 169.5 -80.5 123.2 18.4 56.8 8.1 22 22 A T E -A 6 0A 2 -16,-2.1 -16,-2.7 -2,-0.4 2,-0.4 -0.687 29.3-128.7-130.3 172.1 15.2 54.8 7.8 23 23 A T E -AC 5 29A 0 6,-1.8 6,-3.0 -18,-0.2 2,-0.5 -0.998 18.0-144.8-126.9 135.2 11.6 55.1 6.5 24 24 A Y E +AC 4 28A 101 -20,-3.3 -20,-2.3 -2,-0.4 4,-0.2 -0.839 38.5 138.6-108.8 130.8 8.5 54.4 8.5 25 25 A S S S- 0 0 48 2,-2.9 2,-2.3 -2,-0.5 -23,-0.0 -0.633 93.7 -46.9-160.0 81.6 5.4 52.8 6.9 26 26 A T S S+ 0 0 118 -2,-0.2 2,-0.2 32,-0.0 -2,-0.1 -0.400 141.1 34.2 78.7 -63.4 3.9 50.2 9.3 27 27 A Y S S- 0 0 117 -2,-2.3 -2,-2.9 -4,-0.0 2,-0.5 -0.622 95.2-109.9-105.1 168.5 7.4 48.8 9.7 28 28 A Y E -CD 24 57A 54 29,-3.1 29,-2.5 -4,-0.2 2,-0.4 -0.930 40.4-161.6 -98.0 120.3 10.7 50.8 9.7 29 29 A Y E -CD 23 56A 39 -6,-3.0 2,-2.2 -2,-0.5 -6,-1.8 -0.848 29.2-112.6-104.5 154.2 12.6 50.0 6.5 30 30 A L S S+ 0 0 0 25,-2.2 11,-2.3 -2,-0.4 2,-0.4 -0.471 71.7 128.8 -80.9 83.3 16.3 50.5 5.6 31 31 A Q E -E 40 0B 10 -2,-2.2 2,-0.7 9,-0.2 9,-0.2 -0.961 44.4-158.6-142.5 111.5 15.5 53.2 3.1 32 32 A D E > +E 39 0B 2 7,-2.8 7,-1.4 -2,-0.4 3,-0.5 -0.873 11.5 179.2-100.1 111.9 17.4 56.5 3.3 33 33 A N T 3 + 0 0 61 -2,-0.7 -1,-0.1 -11,-0.3 -28,-0.1 0.430 67.2 79.0 -90.7 2.7 15.6 59.2 1.5 34 34 A T T 3 S+ 0 0 89 1,-0.1 2,-0.5 5,-0.1 -1,-0.2 0.583 84.4 63.7 -88.8 -7.8 18.1 61.9 2.3 35 35 A R S X S- 0 0 48 -3,-0.5 3,-2.1 4,-0.1 -1,-0.1 -0.943 111.6 -64.1-124.2 108.5 20.6 61.0 -0.4 36 36 A G T 3 S- 0 0 26 -2,-0.5 62,-0.1 1,-0.3 3,-0.1 -0.166 112.1 -19.0 60.2-135.6 19.7 61.2 -4.1 37 37 A D T 3 S- 0 0 111 60,-1.8 -1,-0.3 1,-0.3 62,-0.2 0.298 120.0 -83.1 -87.3 5.9 16.9 58.9 -5.2 38 38 A G < - 0 0 2 -3,-2.1 62,-2.3 60,-0.2 2,-0.4 -0.082 27.5-107.1 120.1 160.0 17.6 56.8 -2.0 39 39 A I E -Ef 32 100B 0 -7,-1.4 -7,-2.8 60,-0.2 2,-0.4 -0.989 36.7-169.9-123.7 127.6 19.8 54.1 -0.5 40 40 A F E -Ef 31 101B 22 60,-2.9 62,-2.0 -2,-0.4 2,-0.4 -0.981 7.8-163.0-124.9 126.7 18.0 50.8 -0.1 41 41 A T E - f 0 102B 0 -11,-2.3 14,-2.8 -2,-0.4 2,-0.3 -0.941 11.6-166.6-120.9 131.7 19.3 47.7 1.9 42 42 A Y E -Gf 54 103B 26 60,-2.8 62,-2.4 -2,-0.4 2,-0.6 -0.826 21.4-126.1-119.0 153.2 17.8 44.3 1.4 43 43 A D E -Gf 53 104B 25 10,-2.9 10,-2.1 -2,-0.3 62,-0.2 -0.914 14.6-172.8 -97.3 116.1 17.9 40.9 3.2 44 44 A A > - 0 0 4 60,-2.7 3,-2.2 -2,-0.6 5,-0.2 0.529 29.6-141.7 -88.8 2.1 19.0 38.0 0.9 45 45 A K T 3 - 0 0 108 59,-0.3 61,-0.1 1,-0.3 60,-0.1 0.789 62.4 -58.3 48.8 42.0 18.2 35.5 3.7 46 46 A Y T 3 S+ 0 0 108 59,-2.5 -1,-0.3 1,-0.3 60,-0.2 0.539 114.4 110.3 69.5 9.9 21.1 33.2 3.0 47 47 A R S < S- 0 0 179 -3,-2.2 60,-2.1 58,-0.3 -1,-0.3 -0.452 71.2-128.5-104.8 174.8 19.9 32.6 -0.6 48 48 A T S S+ 0 0 82 58,-0.2 2,-0.2 -2,-0.2 -3,-0.1 0.409 71.9 110.0-108.6 9.5 21.4 33.7 -3.9 49 49 A T S S- 0 0 93 -5,-0.2 -2,-0.2 2,-0.0 58,-0.1 -0.597 71.0 -99.7 -81.5 138.2 18.3 35.2 -5.4 50 50 A L S S- 0 0 59 -2,-0.2 -2,-0.1 1,-0.2 71,-0.0 -0.916 80.7 -2.5-126.1 148.3 18.6 39.0 -5.6 51 51 A P S S- 0 0 45 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.995 77.8-166.1 -87.3 -12.5 17.8 41.5 -4.3 52 52 A G - 0 0 35 -8,-0.1 2,-0.4 -10,-0.1 -8,-0.2 -0.765 47.9 -28.8 100.9-154.0 15.8 39.7 -1.6 53 53 A S E -G 43 0B 50 -10,-2.1 -10,-2.9 -2,-0.3 -8,-0.1 -0.868 65.7-104.2-105.4 141.3 13.3 41.7 0.6 54 54 A L E -G 42 0B 33 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.3 -0.338 54.0 -97.9 -59.5 134.5 13.7 45.4 1.6 55 55 A W - 0 0 11 -14,-2.8 -25,-2.2 -25,-0.3 2,-0.4 -0.432 48.2-173.8 -67.2 123.2 14.9 45.3 5.2 56 56 A A E -D 29 0A 45 -2,-0.3 2,-0.3 -27,-0.2 -27,-0.2 -0.912 6.6-178.0-118.1 142.9 12.0 45.8 7.6 57 57 A D E -D 28 0A 23 -29,-2.5 -29,-3.1 -2,-0.4 5,-0.1 -0.998 24.7-139.7-140.1 143.2 12.2 46.1 11.3 58 58 A A S S+ 0 0 75 -2,-0.3 -1,-0.1 -31,-0.2 -29,-0.1 0.759 94.5 20.5 -77.2 -26.4 9.4 46.5 13.9 59 59 A D S S- 0 0 92 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.385 94.8-112.9-131.9 12.1 10.9 49.1 16.3 60 60 A N S S+ 0 0 18 1,-0.2 -51,-1.6 -32,-0.2 2,-0.4 0.664 81.7 114.0 69.7 17.5 13.7 51.1 14.5 61 61 A Q E -b 9 0A 99 -53,-0.2 2,-0.4 -51,-0.0 -2,-0.3 -0.982 45.8-169.0-117.8 123.0 16.4 49.6 16.8 62 62 A F E +b 10 0A 0 -53,-3.1 -51,-2.1 -2,-0.4 9,-0.1 -0.557 41.1 124.0-120.5 70.4 19.0 47.4 15.1 63 63 A F + 0 0 59 -2,-0.4 2,-0.2 -53,-0.2 -1,-0.1 0.337 38.9 110.5-109.1 6.8 21.0 45.6 17.8 64 64 A A S >> S- 0 0 52 -3,-0.2 3,-1.2 1,-0.1 4,-1.0 -0.485 76.0-122.6 -78.3 150.0 20.4 42.0 16.9 65 65 A S G >4 S+ 0 0 114 1,-0.3 3,-0.9 2,-0.2 -1,-0.1 0.910 114.2 58.1 -65.8 -29.8 23.5 40.1 15.5 66 66 A Y G 34 S+ 0 0 66 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.732 103.8 55.0 -65.5 -26.7 21.5 39.3 12.3 67 67 A D G X> S+ 0 0 18 -3,-1.2 4,-2.4 1,-0.2 3,-0.7 0.746 84.8 85.7 -76.6 -22.1 21.1 43.1 11.8 68 68 A A H S+ 0 0 4 0, 0.0 4,-2.3 0, 0.0 -1,-0.3 0.841 112.8 51.4 -65.6 -31.8 25.8 43.6 8.4 70 70 A A H <> S+ 0 0 0 -3,-0.7 4,-2.4 -4,-0.4 5,-0.2 0.912 107.0 53.0 -70.1 -39.7 22.7 45.5 7.2 71 71 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 -60,-0.2 5,-0.2 0.946 114.0 42.1 -59.4 -42.7 23.5 48.5 9.5 72 72 A D H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 5,-0.3 0.903 112.6 51.7 -76.1 -36.8 27.0 48.8 8.1 73 73 A A H X S+ 0 0 0 -4,-2.3 4,-1.6 -5,-0.2 -1,-0.2 0.921 115.3 43.9 -63.0 -39.0 26.1 48.3 4.4 74 74 A H H X S+ 0 0 4 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.947 118.0 43.0 -71.8 -40.4 23.4 51.0 4.8 75 75 A Y H X S+ 0 0 93 -4,-2.6 4,-1.9 -5,-0.2 -2,-0.2 0.909 114.8 47.6 -71.3 -43.5 25.6 53.4 6.7 76 76 A Y H X S+ 0 0 4 -4,-2.9 4,-2.2 1,-0.3 -1,-0.2 0.797 106.6 57.2 -76.4 -25.6 28.8 53.0 4.7 77 77 A A H X S+ 0 0 2 -4,-1.6 4,-2.3 -5,-0.3 -1,-0.3 0.902 107.9 50.1 -63.3 -37.4 26.9 53.4 1.4 78 78 A G H X S+ 0 0 0 -4,-1.5 4,-2.5 1,-0.2 -2,-0.2 0.920 109.4 49.8 -65.8 -40.4 25.7 56.8 2.8 79 79 A V H X S+ 0 0 17 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.894 111.5 49.2 -59.2 -46.8 29.3 57.8 3.7 80 80 A T H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.912 109.4 51.6 -62.8 -42.0 30.5 56.8 0.2 81 81 A Y H X S+ 0 0 15 -4,-2.3 4,-2.5 1,-0.2 11,-0.3 0.935 110.9 49.6 -57.0 -43.1 27.7 58.8 -1.4 82 82 A D H X S+ 0 0 38 -4,-2.5 4,-2.9 1,-0.2 5,-0.4 0.897 107.8 53.0 -67.8 -37.9 28.7 61.8 0.7 83 83 A Y H X>S+ 0 0 11 -4,-2.3 4,-2.5 1,-0.2 5,-0.7 0.955 111.9 44.8 -60.5 -50.6 32.4 61.5 -0.3 84 84 A Y H X5S+ 0 0 7 -4,-2.2 6,-2.3 3,-0.2 4,-1.1 0.908 118.6 43.0 -63.4 -37.3 31.6 61.5 -4.0 85 85 A K H X5S+ 0 0 87 -4,-2.5 4,-1.1 4,-0.3 -2,-0.2 0.954 121.3 38.0 -72.0 -45.7 29.2 64.4 -3.7 86 86 A N H <5S+ 0 0 91 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.867 127.5 30.9 -77.3 -40.3 31.2 66.6 -1.3 87 87 A V H <5S+ 0 0 55 -4,-2.5 -3,-0.2 -5,-0.4 -1,-0.2 0.813 136.1 20.3 -86.8 -41.1 34.7 66.0 -2.7 88 88 A H H < - 0 0 63 -2,-0.5 6,-2.2 4,-0.2 4,-0.7 -0.812 64.3 -44.6 -93.2 104.2 25.7 62.7 -7.5 92 92 A S T >4 S- 0 0 5 -2,-0.9 3,-0.7 -11,-0.3 7,-0.1 -0.025 92.4 -55.6 64.3-176.1 25.7 58.9 -6.9 93 93 A Y T 34 S+ 0 0 21 5,-0.3 58,-0.2 1,-0.3 -1,-0.2 0.800 137.1 45.1 -77.3 -24.6 27.5 56.5 -9.3 94 94 A D T 34 S- 0 0 51 -3,-0.2 -1,-0.3 4,-0.1 -2,-0.2 0.410 108.1-117.4 -93.2 -4.9 25.8 57.6 -12.5 95 95 A G S << S+ 0 0 35 -3,-0.7 -4,-0.2 -4,-0.7 -3,-0.2 0.487 102.5 78.5 82.1 6.5 26.1 61.3 -11.8 96 96 A N S S- 0 0 124 -5,-0.2 -4,-0.2 -6,-0.1 -3,-0.1 -0.053 113.6 -93.8-135.6 34.1 22.3 61.6 -11.8 97 97 A N - 0 0 36 -6,-2.2 -60,-1.8 1,-0.2 -5,-0.2 0.743 54.1-174.7 62.7 34.3 21.4 60.4 -8.3 98 98 A A - 0 0 14 -7,-0.5 -5,-0.3 -62,-0.1 -60,-0.2 -0.186 34.5 -98.9 -56.2 140.3 20.7 56.8 -9.1 99 99 A A - 0 0 16 -62,-0.2 2,-0.5 -63,-0.1 -60,-0.2 -0.353 33.4-136.5 -62.1 144.6 19.3 54.7 -6.2 100 100 A I E -f 39 0B 3 -62,-2.3 -60,-2.9 -3,-0.1 2,-0.4 -0.893 22.8-171.6-108.5 122.2 22.0 52.7 -4.4 101 101 A R E +f 40 0B 92 -2,-0.5 19,-2.7 17,-0.2 2,-0.3 -0.968 7.3 176.5-119.8 136.6 20.9 49.1 -3.6 102 102 A S E -fh 41 120B 1 -62,-2.0 -60,-2.8 -2,-0.4 2,-0.4 -0.995 13.1-156.7-135.0 145.6 22.8 46.6 -1.4 103 103 A S E -fh 42 121B 0 17,-2.1 19,-2.3 -2,-0.3 2,-0.2 -0.964 12.1-167.7-121.0 136.6 21.8 43.1 -0.3 104 104 A V E +f 43 0B 0 -62,-2.4 -60,-2.7 -2,-0.4 -59,-0.3 -0.674 63.6 43.7-116.6 171.4 23.4 41.4 2.8 105 105 A H S S+ 0 0 7 17,-0.3 -59,-2.5 -2,-0.2 2,-0.4 0.889 73.8 176.2 59.3 42.7 23.3 37.8 4.1 106 106 A Y - 0 0 36 16,-1.9 18,-0.5 -3,-0.2 4,-0.4 -0.679 50.3 -33.4 -79.6 128.1 24.0 36.5 0.5 107 107 A S S S- 0 0 33 -60,-2.1 2,-0.4 -2,-0.4 -60,-0.1 -0.072 92.3 -61.8 57.3-160.0 24.4 32.7 0.4 108 108 A Q S S- 0 0 160 1,-0.1 18,-0.1 15,-0.1 -1,-0.1 -0.993 108.4 -10.8-127.7 125.1 26.0 30.8 3.2 109 109 A G S S+ 0 0 41 -2,-0.4 2,-0.6 16,-0.4 17,-0.2 0.816 83.8 172.1 59.8 36.7 29.6 31.2 4.4 110 110 A Y - 0 0 70 -4,-0.4 15,-2.1 15,-0.3 2,-1.0 -0.657 23.6-158.8 -87.5 120.7 30.4 33.4 1.4 111 111 A N + 0 0 32 -2,-0.6 2,-0.3 13,-0.1 -1,-0.1 -0.349 60.8 56.8 -95.3 49.8 33.8 35.0 1.5 112 112 A N - 0 0 24 -2,-1.0 11,-2.3 206,-0.1 2,-0.3 -0.984 55.1-150.2-161.2 176.5 33.4 37.9 -0.9 113 113 A A E +I 122 0B 0 -2,-0.3 206,-0.3 9,-0.2 2,-0.3 -0.944 24.4 171.8-147.1 155.0 31.4 41.0 -1.8 114 114 A F E -I 121 0B 50 7,-2.4 7,-2.2 -2,-0.3 2,-0.5 -0.990 38.0-118.4-163.6 163.1 30.8 42.5 -5.3 115 115 A W E -I 120 0B 26 -2,-0.3 5,-0.2 5,-0.2 -13,-0.0 -0.899 26.4-165.5-101.5 127.0 29.1 45.0 -7.6 116 116 A N - 0 0 69 3,-2.5 4,-0.1 -2,-0.5 -1,-0.1 0.256 52.6 -89.8-102.1 10.7 27.0 43.0 -10.1 117 117 A G S S+ 0 0 36 2,-0.2 3,-0.1 1,-0.0 -2,-0.0 0.099 124.4 38.7 101.7 -17.6 26.2 45.7 -12.7 118 118 A S S S- 0 0 86 1,-0.4 2,-0.3 -17,-0.0 -17,-0.2 0.596 121.5 -2.7-137.0 -24.7 23.0 46.7 -10.8 119 119 A E - 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0 0 26 -5,-2.1 -1,-0.3 -6,-0.1 -2,-0.1 -0.644 60.9 -95.8 -93.0 156.0 51.5 40.9 -5.3 214 214 A P - 0 0 9 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.345 30.2-175.3 -66.8 144.7 53.8 42.7 -7.8 215 215 A D S S+ 0 0 14 1,-0.1 2,-0.3 -7,-0.1 3,-0.0 0.090 72.1 45.7-124.1 18.3 55.2 46.1 -7.0 216 216 A H S > S- 0 0 38 98,-0.1 3,-1.9 1,-0.1 98,-0.2 -0.962 82.2-119.2-157.6 144.9 56.9 46.7 -10.4 217 217 A Y G > S+ 0 0 58 96,-3.0 3,-1.7 -2,-0.3 97,-0.1 0.783 110.9 65.4 -59.3 -29.9 55.8 46.1 -14.0 218 218 A S G 3 S+ 0 0 86 1,-0.3 -1,-0.3 95,-0.2 96,-0.1 0.734 101.8 49.9 -66.3 -17.3 58.7 43.6 -14.5 219 219 A K G < S+ 0 0 120 -3,-1.9 -1,-0.3 2,-0.1 -2,-0.2 0.212 82.1 138.8-103.3 12.4 57.0 41.3 -12.0 220 220 A R < - 0 0 99 -3,-1.7 2,-0.4 1,-0.1 -3,-0.1 -0.211 57.1-115.5 -61.2 148.2 53.5 41.4 -13.6 221 221 A Y - 0 0 65 8,-0.2 -1,-0.1 1,-0.1 12,-0.1 -0.677 29.8-178.5 -82.6 132.4 51.5 38.2 -13.8 222 222 A T + 0 0 116 -2,-0.4 -1,-0.1 -63,-0.0 -2,-0.1 0.393 45.6 97.7-117.8 6.6 50.9 37.1 -17.4 223 223 A G S S- 0 0 29 1,-0.0 -2,-0.0 2,-0.0 0, 0.0 0.111 80.0-104.9 -79.4-160.2 48.7 33.9 -17.0 224 224 A T S >> S+ 0 0 133 4,-0.1 4,-0.6 3,-0.1 3,-0.5 0.536 76.1 112.7-111.5 -7.6 45.0 33.4 -17.2 225 225 A Q H >> S+ 0 0 139 1,-0.2 4,-2.1 2,-0.2 3,-0.9 -0.320 80.9 17.6 -62.4 155.3 44.0 33.0 -13.5 226 226 A D H 3> S- 0 0 49 1,-0.3 4,-2.7 2,-0.2 5,-0.3 0.902 138.0 -57.5 54.5 42.6 41.8 35.7 -12.0 227 227 A N H <4 S- 0 0 87 -3,-0.5 -68,-2.5 1,-0.2 -1,-0.3 0.836 114.8 -37.6 55.3 37.7 40.8 37.2 -15.4 228 228 A G H << S- 0 0 6 -3,-0.9 -1,-0.2 -4,-0.6 -2,-0.2 0.823 115.5 -55.4 87.3 23.0 44.4 37.7 -16.3 229 229 A G H >X S+ 0 0 0 -4,-2.1 4,-2.8 -5,-0.1 3,-0.8 0.800 78.2 159.3 83.4 33.6 45.5 38.8 -12.7 230 230 A V T 3< S+ 0 0 0 -4,-2.7 4,-0.4 1,-0.3 -64,-0.2 0.849 80.7 37.7 -64.7 -30.4 43.1 41.6 -12.1 231 231 A H T 34 S+ 0 0 20 -5,-0.3 -1,-0.3 2,-0.1 -5,-0.1 0.472 121.7 47.2 -90.2 -7.8 43.5 41.5 -8.3 232 232 A I T X4 S+ 0 0 40 -3,-0.8 3,-1.9 -6,-0.2 4,-0.2 0.842 112.0 43.7 -96.2 -52.3 47.3 40.6 -8.6 233 233 A N T >X S+ 0 0 8 -4,-2.8 3,-1.4 1,-0.3 4,-0.7 0.676 93.9 80.6 -76.3 -7.4 48.6 43.2 -11.1 234 234 A S H 3> S+ 0 0 0 -4,-0.4 4,-3.0 -5,-0.4 3,-0.3 0.781 77.6 74.9 -63.4 -21.3 46.5 46.0 -9.4 235 235 A G H <> S+ 0 0 2 -3,-1.9 4,-2.4 1,-0.2 -1,-0.3 0.826 88.2 58.0 -60.8 -30.0 49.4 46.1 -6.9 236 236 A I H <> S+ 0 0 0 -3,-1.4 4,-1.6 -4,-0.2 -1,-0.2 0.906 113.1 37.9 -64.9 -43.1 51.6 47.8 -9.5 237 237 A I H X S+ 0 0 0 -4,-0.7 4,-2.5 -3,-0.3 -2,-0.2 0.894 113.3 56.3 -76.6 -35.5 49.1 50.7 -9.8 238 238 A N H X S+ 0 0 2 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.912 107.5 49.5 -61.1 -42.5 48.3 50.7 -6.1 239 239 A K H X S+ 0 0 23 -4,-2.4 4,-2.5 -5,-0.2 5,-0.2 0.932 109.7 51.3 -65.9 -37.3 52.0 51.2 -5.3 240 240 A A H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.923 110.5 48.9 -63.5 -38.4 52.2 54.1 -7.8 241 241 A A H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.947 110.1 50.9 -66.9 -37.3 49.2 55.8 -6.2 242 242 A Y H X S+ 0 0 57 -4,-2.4 4,-3.2 -37,-0.3 5,-0.4 0.896 111.2 49.0 -63.7 -43.7 50.7 55.3 -2.7 243 243 A L H X S+ 0 0 3 -4,-2.5 4,-2.2 3,-0.2 -2,-0.2 0.899 108.2 53.4 -66.1 -36.9 54.0 56.9 -3.9 244 244 A I H < S+ 0 0 1 -4,-2.5 14,-3.0 -5,-0.2 15,-0.4 0.942 118.9 35.7 -63.2 -40.7 52.2 59.9 -5.5 245 245 A S H < S+ 0 0 3 -4,-2.1 14,-2.1 12,-0.2 -2,-0.2 0.945 134.5 19.7 -75.1 -52.1 50.4 60.6 -2.2 246 246 A Q H < S- 0 0 90 -4,-3.2 11,-0.4 -5,-0.2 -3,-0.2 0.640 93.8-140.9 -99.1 -23.0 53.0 59.7 0.3 247 247 A G < + 0 0 12 -4,-2.2 2,-0.2 -5,-0.4 9,-0.2 0.022 33.0 147.4 82.8 173.7 56.3 59.8 -1.5 248 248 A G E -L 255 0E 33 7,-2.2 7,-2.9 -5,-0.1 2,-0.5 -0.807 49.0 -85.1 145.9 176.6 59.2 57.5 -1.1 249 249 A T E +L 254 0E 93 -2,-0.2 2,-0.4 5,-0.2 5,-0.2 -0.968 41.6 179.3-117.9 127.9 62.1 55.8 -2.9 250 250 A H E > S-L 253 0E 16 3,-2.4 3,-2.0 -2,-0.5 -2,-0.0 -0.989 70.3 -12.0-138.1 122.0 61.2 52.6 -4.7 251 251 A Y T 3 S- 0 0 116 -2,-0.4 -1,-0.2 1,-0.3 3,-0.1 0.869 131.2 -54.4 52.6 41.7 63.7 50.5 -6.7 252 252 A G T 3 S+ 0 0 68 1,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.495 112.6 117.3 74.9 7.0 66.1 53.5 -6.5 253 253 A V E < -L 250 0E 39 -3,-2.0 -3,-2.4 59,-0.1 2,-0.4 -0.906 54.9-143.9-107.3 126.8 63.6 56.1 -7.9 254 254 A S E -L 249 0E 71 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.770 13.9-169.5 -97.8 133.3 62.6 58.9 -5.6 255 255 A V E -L 248 0E 9 -7,-2.9 -7,-2.2 -2,-0.4 2,-0.6 -0.964 17.4-140.3-121.3 128.4 59.1 60.5 -5.5 256 256 A V - 0 0 85 -2,-0.4 -9,-0.2 -9,-0.2 2,-0.1 -0.845 29.9-126.6 -84.8 119.7 58.0 63.6 -3.7 257 257 A G - 0 0 30 -2,-0.6 -12,-0.2 -11,-0.4 -11,-0.2 -0.384 22.1-171.0 -68.1 136.6 54.5 63.0 -2.2 258 258 A I - 0 0 27 -14,-3.0 4,-0.4 1,-0.2 -13,-0.2 0.391 45.4-109.4-109.9 0.0 51.8 65.5 -3.1 259 259 A G > - 0 0 24 -14,-2.1 4,-1.8 -15,-0.4 -1,-0.2 0.076 28.9 -75.4 96.4 166.0 49.1 64.2 -0.6 260 260 A R H > S+ 0 0 97 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.778 119.3 56.2 -74.0 -37.8 45.8 62.4 -0.7 261 261 A D H > S+ 0 0 121 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.962 111.5 43.6 -65.5 -40.7 43.5 65.1 -1.9 262 262 A K H > S+ 0 0 75 -4,-0.4 4,-2.8 2,-0.2 5,-0.2 0.878 111.0 55.9 -71.2 -32.9 45.6 65.8 -5.0 263 263 A L H X S+ 0 0 0 -4,-1.8 4,-2.6 1,-0.2 5,-0.2 0.949 110.2 45.9 -58.1 -46.4 45.9 62.1 -5.6 264 264 A G H X S+ 0 0 3 -4,-2.4 4,-2.2 1,-0.2 5,-0.2 0.893 112.7 49.8 -64.4 -42.8 42.1 61.8 -5.6 265 265 A K H X S+ 0 0 101 -4,-2.3 4,-2.0 1,-0.2 5,-0.2 0.913 112.6 46.7 -64.4 -43.2 41.6 64.8 -7.9 266 266 A I H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.930 116.6 42.5 -63.7 -50.8 44.1 63.5 -10.4 267 267 A F H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.844 111.9 53.3 -71.2 -27.6 42.7 60.0 -10.6 268 268 A Y H X S+ 0 0 32 -4,-2.2 4,-2.4 -5,-0.2 5,-0.2 0.931 111.9 46.8 -70.2 -39.6 39.0 61.1 -10.6 269 269 A R H X>S+ 0 0 73 -4,-2.0 4,-2.2 -5,-0.2 5,-0.6 0.930 112.4 49.9 -65.4 -42.1 39.8 63.4 -13.6 270 270 A A H X>S+ 0 0 0 -4,-2.1 5,-2.2 -5,-0.2 4,-1.7 0.951 113.3 46.6 -59.8 -45.1 41.7 60.5 -15.3 271 271 A L H <5S+ 0 0 1 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.879 119.5 37.6 -65.1 -40.2 38.8 58.1 -14.7 272 272 A T H <5S+ 0 0 41 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.621 129.9 23.9 -92.3 -18.0 36.0 60.5 -15.9 273 273 A Q H <5S+ 0 0 116 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.696 127.9 23.6-118.5 -27.5 37.7 62.3 -18.8 274 274 A Y T < - 0 0 64 -2,-0.1 3,-1.6 -122,-0.1 -120,-0.1 -0.772 41.4 -86.5-129.1 177.2 38.3 54.2 -22.0 277 277 A P T 3 S+ 0 0 63 0, 0.0 -121,-2.7 0, 0.0 -123,-0.1 0.771 124.6 38.2 -57.5 -33.1 37.2 50.5 -21.8 278 278 A T T 3 S+ 0 0 98 -123,-0.2 -117,-0.1 -117,-0.0 -118,-0.1 0.193 79.9 144.3-110.8 21.1 40.4 49.1 -23.1 279 279 A S < - 0 0 4 -3,-1.6 -115,-0.2 -126,-0.1 2,-0.2 -0.257 32.3-157.2 -59.0 139.2 43.0 51.4 -21.5 280 280 A N > - 0 0 63 -120,-0.1 4,-2.1 -119,-0.1 5,-0.2 -0.447 36.1 -86.8-109.4-177.2 46.2 49.7 -20.5 281 281 A F H > S+ 0 0 1 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.892 125.9 52.6 -61.4 -39.2 48.8 50.7 -17.9 282 282 A S H > S+ 0 0 53 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.890 110.1 49.4 -63.0 -35.9 50.8 53.0 -20.3 283 283 A Q H > S+ 0 0 95 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.878 107.1 55.0 -72.4 -29.6 47.6 54.8 -21.2 284 284 A L H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 5,-0.3 0.927 106.3 52.1 -64.4 -40.4 46.8 55.2 -17.5 285 285 A R H X S+ 0 0 37 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.959 111.7 46.4 -60.8 -44.6 50.1 56.9 -17.1 286 286 A A H X S+ 0 0 60 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.919 112.5 49.8 -64.2 -39.8 49.4 59.3 -20.0 287 287 A A H X S+ 0 0 8 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.886 111.5 48.3 -65.1 -39.2 45.9 60.0 -18.6 288 288 A A H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 5,-0.2 0.910 112.3 49.0 -70.8 -36.2 47.2 60.7 -15.1 289 289 A V H X S+ 0 0 27 -4,-2.6 4,-2.5 -5,-0.3 -2,-0.2 0.946 112.8 47.3 -65.2 -44.0 49.9 63.0 -16.5 290 290 A Q H X S+ 0 0 85 -4,-2.5 4,-2.8 -5,-0.2 5,-0.2 0.935 111.9 51.5 -64.5 -37.4 47.4 64.9 -18.7 291 291 A S H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.916 111.1 45.7 -65.2 -43.6 45.0 65.2 -15.7 292 292 A A H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.5 0.882 112.4 53.3 -67.3 -35.8 47.7 66.6 -13.4 293 293 A T H X S+ 0 0 37 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.942 108.6 49.4 -62.6 -45.2 48.7 69.0 -16.3 294 294 A D H < S+ 0 0 61 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.875 120.0 35.9 -56.6 -44.6 45.1 70.2 -16.6 295 295 A L H < S+ 0 0 70 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.792 134.9 14.7 -82.4 -35.0 44.8 70.9 -12.9 296 296 A Y H < S- 0 0 62 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.458 107.3 -93.5-124.5 -11.8 48.2 72.1 -11.9 297 297 A G >< - 0 0 29 -4,-2.0 3,-1.8 -5,-0.5 6,-0.4 0.191 33.0 -92.3 108.7 143.7 50.3 73.1 -15.0 298 298 A S T 3 S+ 0 0 85 1,-0.3 -1,-0.1 -5,-0.1 -5,-0.1 0.757 125.2 45.7 -66.1 -19.6 52.8 71.2 -17.1 299 299 A T T 3 S+ 0 0 141 -6,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.305 89.4 122.4-107.1 22.1 55.8 72.5 -15.0 300 300 A S S <> S- 0 0 18 -3,-1.8 4,-1.7 1,-0.1 3,-0.2 -0.243 73.2-121.6 -78.6 162.7 54.2 71.8 -11.7 301 301 A Q H > S+ 0 0 100 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.876 112.4 64.0 -66.4 -33.2 55.6 69.5 -8.9 302 302 A E H > S+ 0 0 26 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.896 103.2 44.5 -58.9 -43.9 52.3 67.5 -9.2 303 303 A V H > S+ 0 0 3 -6,-0.4 4,-2.3 -11,-0.2 -1,-0.2 0.914 111.8 54.5 -65.2 -43.0 53.1 66.5 -12.8 304 304 A A H X S+ 0 0 40 -4,-1.7 4,-2.5 1,-0.2 -2,-0.2 0.922 108.7 48.2 -56.8 -44.1 56.7 65.7 -11.8 305 305 A S H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.862 108.0 53.8 -67.1 -37.1 55.5 63.4 -9.0 306 306 A V H X S+ 0 0 0 -4,-1.9 4,-2.0 1,-0.2 5,-0.2 0.946 111.8 45.7 -62.7 -43.7 53.1 61.5 -11.2 307 307 A K H X S+ 0 0 88 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.916 112.6 50.0 -63.7 -43.8 55.9 60.8 -13.7 308 308 A Q H X S+ 0 0 75 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.880 108.7 52.8 -62.0 -39.1 58.3 59.7 -11.0 309 309 A A H X S+ 0 0 0 -4,-2.3 4,-1.2 2,-0.2 -2,-0.2 0.917 111.3 44.4 -66.7 -41.8 55.8 57.4 -9.5 310 310 A F H X>S+ 0 0 0 -4,-2.0 5,-2.4 2,-0.2 4,-0.5 0.908 112.9 52.8 -70.6 -33.5 55.1 55.5 -12.8 311 311 A D H ><5S+ 0 0 49 -4,-2.5 3,-1.3 -5,-0.2 -2,-0.2 0.942 105.2 56.3 -62.9 -37.1 58.8 55.4 -13.5 312 312 A A H 3<5S+ 0 0 1 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.829 111.0 42.3 -63.0 -31.8 59.4 53.9 -10.1 313 313 A V H 3<5S- 0 0 0 -4,-1.2 -96,-3.0 -3,-0.3 -1,-0.3 0.382 118.7-109.8-100.3 11.5 57.0 51.0 -10.9 314 314 A G T <<5 + 0 0 14 -3,-1.3 2,-0.7 -4,-0.5 -3,-0.2 0.727 69.2 140.9 78.7 21.9 58.3 50.5 -14.4 315 315 A V < 0 0 4 -5,-2.4 -1,-0.2 1,-0.2 -2,-0.1 -0.876 360.0 360.0-104.3 112.4 55.3 51.8 -16.3 316 316 A K 0 0 151 -2,-0.7 -1,-0.2 -3,-0.1 -5,-0.1 0.648 360.0 360.0-110.0 360.0 56.3 53.9 -19.3 317 ! 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 0.0 318 317 A V 0 0 8 0, 0.0 -204,-0.1 0, 0.0 -206,-0.1 0.000 360.0 360.0 360.0 -22.7 36.7 42.5 -3.3 319 318 A K 0 0 110 -206,-0.3 -206,-0.1 -208,-0.1 -117,-0.0 -0.898 360.0 360.0-153.6 360.0 38.9 39.5 -4.2