==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 01-AUG-11 3T8H . COMPND 2 MOLECULE: THERMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THERMOPROTEOLYTICUS; . AUTHOR A.BIELA,A.HEINE,G.KLEBE . 316 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12621.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 225 71.2 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 . 20 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 33.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.5 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 83 0, 0.0 2,-0.5 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 163.3 38.1 -28.5 0.4 2 2 A T + 0 0 133 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.754 360.0 101.9 -86.0 125.2 40.3 -25.5 -0.4 3 3 A G - 0 0 43 -2,-0.5 2,-0.4 23,-0.0 22,-0.2 -0.926 68.7 -65.4-172.8-162.0 40.0 -24.3 -4.0 4 4 A T E -A 24 0A 88 20,-1.8 20,-2.9 -2,-0.3 2,-0.2 -0.891 49.1-107.0-114.1 142.9 38.4 -21.7 -6.2 5 5 A S E +A 23 0A 71 -2,-0.4 18,-0.2 18,-0.2 2,-0.2 -0.463 46.3 171.2 -70.1 133.4 34.7 -21.3 -6.8 6 6 A T E -A 22 0A 31 16,-2.8 16,-2.5 -2,-0.2 2,-0.5 -0.777 30.5-124.0-135.3 172.2 33.5 -22.4 -10.2 7 7 A V E -A 21 0A 91 -2,-0.2 14,-0.2 14,-0.2 2,-0.1 -0.958 27.4-176.7-129.1 113.5 30.3 -23.0 -12.1 8 8 A G E -A 20 0A 2 12,-2.8 12,-2.2 -2,-0.5 2,-0.3 -0.435 13.0-141.0 -97.4 176.5 29.5 -26.4 -13.6 9 9 A V E +Ab 19 61A 33 51,-1.7 53,-3.1 10,-0.3 2,-0.3 -0.989 31.1 134.0-140.5 147.2 26.6 -27.5 -15.7 10 10 A G E -Ab 18 62A 0 8,-2.1 8,-2.5 -2,-0.3 2,-0.4 -0.933 45.2 -86.4-167.2-169.2 24.6 -30.8 -15.8 11 11 A R E -A 17 0A 107 51,-2.1 60,-0.3 -2,-0.3 6,-0.2 -0.960 31.9-139.5-124.1 139.2 21.2 -32.5 -16.0 12 12 A G > - 0 0 5 4,-2.5 3,-1.9 -2,-0.4 56,-0.2 -0.188 41.1 -82.0 -84.6-177.3 19.0 -33.4 -13.1 13 13 A V T 3 S+ 0 0 31 55,-0.6 122,-0.1 1,-0.3 55,-0.1 0.803 128.9 49.8 -57.0 -34.8 16.9 -36.5 -12.5 14 14 A L T 3 S- 0 0 91 54,-0.1 -1,-0.3 121,-0.1 178,-0.0 0.367 122.3-102.4 -91.1 6.3 14.0 -35.2 -14.7 15 15 A G S < S+ 0 0 48 -3,-1.9 2,-0.3 1,-0.3 -2,-0.1 0.556 74.2 141.0 90.0 9.6 16.3 -34.4 -17.6 16 16 A D - 0 0 60 1,-0.0 -4,-2.5 -5,-0.0 2,-0.3 -0.669 48.9-126.6 -89.5 138.4 16.5 -30.6 -17.0 17 17 A Q E +A 11 0A 126 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.632 36.8 164.3 -83.7 137.6 19.7 -28.7 -17.5 18 18 A K E -A 10 0A 15 -8,-2.5 -8,-2.1 -2,-0.3 2,-0.3 -0.994 35.7-116.6-149.9 154.5 21.0 -26.5 -14.7 19 19 A N E -A 9 0A 102 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.3 -0.696 31.0-163.7 -87.0 144.2 24.1 -24.7 -13.5 20 20 A I E -A 8 0A 4 -12,-2.2 -12,-2.8 -2,-0.3 2,-0.5 -0.984 22.0-117.2-131.0 144.1 25.7 -25.8 -10.2 21 21 A N E +A 7 0A 41 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.673 44.2 169.6 -80.9 123.5 28.2 -24.1 -7.9 22 22 A T E -A 6 0A 1 -16,-2.5 -16,-2.8 -2,-0.5 2,-0.4 -0.683 29.5-127.0-126.0 177.1 31.4 -26.2 -7.7 23 23 A T E -AC 5 29A 0 6,-1.8 6,-3.0 -18,-0.2 2,-0.5 -0.998 18.9-143.9-131.2 130.5 34.9 -25.9 -6.3 24 24 A Y E +AC 4 28A 96 -20,-2.9 -20,-1.8 -2,-0.4 4,-0.2 -0.845 40.2 135.0-101.4 125.4 38.1 -26.6 -8.4 25 25 A S S S- 0 0 49 2,-2.8 2,-2.8 -2,-0.5 -2,-0.0 -0.600 95.9 -46.0-160.4 97.4 41.2 -28.2 -6.9 26 26 A T S S+ 0 0 109 -2,-0.1 2,-0.2 32,-0.0 -2,-0.1 -0.364 140.4 36.7 66.6 -58.5 42.6 -30.8 -9.3 27 27 A Y S S- 0 0 117 -2,-2.8 -2,-2.8 -4,-0.1 2,-0.6 -0.699 92.5-111.5-106.3 167.1 39.0 -32.1 -9.6 28 28 A Y E -CD 24 57A 58 29,-2.9 29,-2.3 -2,-0.2 2,-0.3 -0.914 40.1-160.8 -96.8 119.5 35.7 -30.2 -9.7 29 29 A Y E -CD 23 56A 48 -6,-3.0 2,-2.2 -2,-0.6 -6,-1.8 -0.767 29.4-113.6-104.6 149.1 33.8 -30.9 -6.4 30 30 A L S S+ 0 0 0 25,-2.0 11,-2.4 11,-0.3 2,-0.4 -0.556 72.4 129.5 -76.6 78.7 30.1 -30.5 -5.6 31 31 A Q E -E 40 0B 9 -2,-2.2 2,-0.7 9,-0.2 9,-0.2 -0.949 44.4-159.5-139.8 110.8 31.0 -27.8 -3.1 32 32 A D E > +E 39 0B 2 7,-2.7 7,-1.4 -2,-0.4 3,-0.5 -0.859 11.7 178.6 -97.7 109.3 29.0 -24.5 -3.3 33 33 A N T 3 + 0 0 57 -2,-0.7 -1,-0.1 -11,-0.3 5,-0.1 0.433 66.8 80.7 -90.0 -0.7 30.9 -21.7 -1.6 34 34 A T T 3 S+ 0 0 85 1,-0.1 2,-0.5 5,-0.1 -1,-0.2 0.567 85.7 62.1 -84.2 -9.1 28.3 -19.0 -2.5 35 35 A R S X S- 0 0 48 -3,-0.5 3,-2.4 4,-0.1 -1,-0.1 -0.955 111.8 -63.0-127.0 114.6 26.0 -20.0 0.4 36 36 A G T 3 S- 0 0 30 -2,-0.5 3,-0.1 1,-0.3 62,-0.1 -0.170 111.5 -21.2 54.1-134.3 26.9 -19.7 4.0 37 37 A N T 3 S- 0 0 113 60,-1.2 -1,-0.3 1,-0.3 62,-0.2 0.083 119.0 -75.8 -96.9 24.0 29.7 -22.0 5.0 38 38 A G < - 0 0 2 -3,-2.4 62,-2.4 60,-0.1 2,-0.4 0.033 29.1-112.9 109.1 152.5 29.0 -24.2 2.0 39 39 A I E -Ef 32 100B 0 -7,-1.4 -7,-2.7 60,-0.2 2,-0.4 -0.997 35.6-169.7-118.4 127.0 26.8 -26.8 0.5 40 40 A F E -Ef 31 101B 21 60,-3.2 62,-2.1 -2,-0.4 2,-0.4 -0.972 7.5-162.8-126.3 128.9 28.5 -30.2 0.0 41 41 A T E - f 0 102B 0 -11,-2.4 14,-2.7 -2,-0.4 -11,-0.3 -0.951 11.5-165.1-120.1 134.3 27.2 -33.2 -1.9 42 42 A Y E -Gf 54 103B 26 60,-2.9 62,-2.4 -2,-0.4 2,-0.6 -0.803 20.3-126.4-120.4 154.5 28.6 -36.7 -1.5 43 43 A D E -Gf 53 104B 20 10,-2.8 10,-2.0 -2,-0.3 62,-0.2 -0.895 14.4-174.0-101.2 116.4 28.5 -40.0 -3.3 44 44 A A > - 0 0 3 60,-2.8 3,-2.2 -2,-0.6 5,-0.3 0.517 30.7-141.4 -85.6 -7.4 27.4 -43.0 -1.1 45 45 A K T 3 - 0 0 110 59,-0.3 61,-0.1 1,-0.3 60,-0.1 0.781 61.9 -58.8 57.7 36.3 28.2 -45.4 -4.0 46 46 A Y T 3 S+ 0 0 110 59,-2.5 -1,-0.3 1,-0.3 60,-0.2 0.483 117.2 105.8 70.7 6.1 25.2 -47.7 -3.3 47 47 A R S < S- 0 0 173 -3,-2.2 60,-2.3 58,-0.3 -1,-0.3 -0.434 74.0-125.2-107.0-176.9 26.4 -48.4 0.2 48 48 A T + 0 0 79 58,-0.2 2,-0.4 -2,-0.1 -3,-0.1 0.300 69.0 112.6-117.6 7.1 25.3 -47.2 3.6 49 49 A T S S- 0 0 97 -5,-0.3 -2,-0.1 2,-0.1 58,-0.1 -0.697 70.3-101.2 -80.3 131.4 28.4 -45.7 5.1 50 50 A L S S- 0 0 53 -2,-0.4 -2,-0.1 1,-0.2 -6,-0.0 -0.891 82.0 -3.5-119.6 147.0 28.0 -41.9 5.5 51 51 A P S S- 0 0 44 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.993 81.0-168.5 -82.3 -11.5 28.7 -39.4 4.2 52 52 A G - 0 0 37 -8,-0.1 2,-0.4 -10,-0.1 -8,-0.2 -0.739 48.0 -22.4 92.7-149.9 30.8 -41.2 1.6 53 53 A S E -G 43 0B 43 -10,-2.0 -10,-2.8 -2,-0.3 -8,-0.1 -0.819 66.6-106.2-107.7 137.2 33.1 -39.3 -0.7 54 54 A L E -G 42 0B 31 -2,-0.4 -12,-0.3 -12,-0.2 2,-0.2 -0.356 54.6 -97.7 -55.5 130.3 32.8 -35.6 -1.6 55 55 A W - 0 0 11 -14,-2.7 -25,-2.0 -25,-0.3 2,-0.4 -0.346 48.4-172.0 -66.2 120.6 31.6 -35.7 -5.2 56 56 A A E -D 29 0A 47 -27,-0.2 2,-0.4 -2,-0.2 -27,-0.2 -0.925 7.6-178.2-117.1 137.7 34.5 -35.2 -7.6 57 57 A D E -D 28 0A 23 -29,-2.3 -29,-2.9 -2,-0.4 3,-0.1 -0.996 23.9-143.0-138.0 137.4 34.2 -34.7 -11.3 58 58 A A S S+ 0 0 77 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.834 95.2 22.3 -68.9 -34.0 37.0 -34.4 -13.9 59 59 A D S S- 0 0 89 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.393 96.2-113.5-124.0 3.0 35.5 -31.8 -16.2 60 60 A N S S+ 0 0 21 1,-0.2 -51,-1.7 -32,-0.2 2,-0.4 0.664 81.1 117.5 70.3 16.2 32.8 -29.8 -14.4 61 61 A Q E -b 9 0A 101 -53,-0.2 -2,-0.3 -51,-0.0 2,-0.2 -0.973 43.7-171.9-116.7 130.8 30.1 -31.3 -16.6 62 62 A F E +b 10 0A 0 -53,-3.1 -51,-2.1 -2,-0.4 9,-0.1 -0.481 40.6 122.4-124.8 60.7 27.5 -33.4 -15.0 63 63 A F + 0 0 58 -53,-0.3 -1,-0.1 -2,-0.2 2,-0.1 0.351 39.9 110.5-105.2 3.2 25.4 -35.0 -17.7 64 64 A A S >> S- 0 0 49 -3,-0.2 4,-1.0 1,-0.1 3,-0.9 -0.485 76.7-120.4 -77.3 151.4 25.9 -38.7 -16.9 65 65 A S G >4 S+ 0 0 115 1,-0.3 3,-0.9 2,-0.2 -1,-0.1 0.908 116.2 55.4 -56.1 -40.1 22.9 -40.7 -15.6 66 66 A Y G 34 S+ 0 0 63 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.780 104.6 55.5 -64.1 -25.9 24.9 -41.4 -12.4 67 67 A D G X> S+ 0 0 17 -3,-0.9 4,-2.3 1,-0.2 3,-0.8 0.759 85.6 84.0 -75.8 -26.7 25.4 -37.6 -11.9 68 68 A A H S+ 0 0 4 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.855 113.6 49.9 -65.2 -30.2 20.7 -37.3 -8.4 70 70 A A H <> S+ 0 0 0 -3,-0.8 4,-2.4 -4,-0.4 5,-0.3 0.916 107.3 53.6 -70.1 -43.3 23.8 -35.4 -7.2 71 71 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 -60,-0.3 5,-0.2 0.938 114.3 42.2 -54.3 -48.4 23.0 -32.4 -9.5 72 72 A D H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 5,-0.4 0.895 112.2 51.3 -73.0 -40.1 19.5 -32.1 -8.0 73 73 A A H X S+ 0 0 0 -4,-2.2 4,-1.5 -5,-0.2 -1,-0.2 0.927 116.4 43.3 -58.3 -42.6 20.5 -32.7 -4.3 74 74 A H H X S+ 0 0 3 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.947 118.2 42.8 -68.9 -50.1 23.1 -30.0 -4.7 75 75 A Y H X S+ 0 0 97 -4,-2.7 4,-2.0 -5,-0.3 -2,-0.2 0.922 115.1 47.5 -66.3 -47.3 21.0 -27.5 -6.6 76 76 A Y H X S+ 0 0 27 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.819 106.5 58.1 -70.2 -28.9 17.8 -27.9 -4.6 77 77 A A H X S+ 0 0 0 -4,-1.5 4,-2.4 -5,-0.4 -1,-0.2 0.907 106.9 50.8 -60.2 -40.1 19.7 -27.6 -1.4 78 78 A G H X S+ 0 0 0 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.922 109.5 48.2 -60.3 -45.9 20.8 -24.2 -2.8 79 79 A V H X S+ 0 0 15 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.916 112.2 49.5 -62.9 -41.2 17.2 -23.2 -3.6 80 80 A T H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.914 109.4 51.1 -67.3 -40.9 16.1 -24.2 -0.1 81 81 A Y H X S+ 0 0 13 -4,-2.4 4,-2.5 1,-0.2 11,-0.3 0.931 110.6 50.3 -56.9 -45.7 19.0 -22.2 1.5 82 82 A D H X S+ 0 0 38 -4,-2.4 4,-3.1 1,-0.2 5,-0.4 0.889 108.0 53.0 -62.7 -40.9 17.8 -19.2 -0.5 83 83 A Y H X>S+ 0 0 10 -4,-2.4 4,-2.6 2,-0.2 5,-0.8 0.962 111.8 44.1 -58.5 -53.2 14.2 -19.6 0.6 84 84 A Y H X5S+ 0 0 4 -4,-2.3 6,-2.4 3,-0.2 4,-1.2 0.913 119.6 42.5 -61.8 -40.0 15.1 -19.6 4.3 85 85 A K H X5S+ 0 0 92 -4,-2.5 4,-1.1 4,-0.3 -2,-0.2 0.953 121.9 36.6 -70.4 -51.1 17.6 -16.7 3.9 86 86 A N H <5S+ 0 0 99 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.855 128.2 32.3 -73.8 -36.7 15.5 -14.5 1.6 87 87 A V H <5S+ 0 0 48 -4,-2.6 -3,-0.2 -5,-0.4 -2,-0.2 0.852 135.9 19.3 -92.0 -37.6 12.0 -15.2 3.0 88 88 A H H < - 0 0 53 -2,-0.5 6,-2.6 4,-0.3 4,-0.6 -0.783 62.9 -45.7 -96.4 100.6 21.0 -18.5 7.7 92 92 A S T >4 S- 0 0 7 -2,-0.9 3,-0.7 -11,-0.3 7,-0.1 -0.035 92.7 -54.4 61.8-172.1 21.1 -22.3 7.0 93 93 A Y T 34 S+ 0 0 18 5,-0.3 58,-0.2 1,-0.2 -1,-0.2 0.790 138.9 43.1 -74.2 -26.2 19.4 -24.9 9.2 94 94 A D T 34 S- 0 0 48 -3,-0.2 -1,-0.2 4,-0.1 -2,-0.2 0.465 108.8-117.1 -95.6 -3.7 21.1 -23.7 12.5 95 95 A G S << S+ 0 0 33 -3,-0.7 -4,-0.3 -4,-0.6 -3,-0.2 0.450 102.4 80.2 80.9 0.6 20.7 -20.0 11.8 96 96 A N S S- 0 0 124 -5,-0.1 -4,-0.2 -6,-0.1 -3,-0.1 -0.042 113.6 -95.3-130.0 30.5 24.5 -19.6 11.8 97 97 A N - 0 0 34 -6,-2.6 -60,-1.2 1,-0.2 -5,-0.2 0.798 53.8-172.3 62.7 34.3 25.3 -20.8 8.3 98 98 A A - 0 0 20 -7,-0.5 -5,-0.3 1,-0.1 -1,-0.2 -0.266 35.8 -95.8 -52.2 139.9 26.1 -24.4 9.1 99 99 A A - 0 0 18 -62,-0.2 2,-0.6 -63,-0.1 -60,-0.2 -0.360 37.4-135.8 -55.7 135.6 27.6 -26.4 6.2 100 100 A I E -f 39 0B 1 -62,-2.4 -60,-3.2 -3,-0.1 2,-0.4 -0.889 23.7-170.8-102.4 119.7 24.8 -28.3 4.4 101 101 A R E +f 40 0B 90 -2,-0.6 19,-2.7 17,-0.3 2,-0.3 -0.923 7.9 176.4-117.0 135.9 25.8 -31.9 3.6 102 102 A S E -fh 41 120B 0 -62,-2.1 -60,-2.9 -2,-0.4 2,-0.4 -0.993 13.1-157.0-133.6 143.3 23.9 -34.4 1.4 103 103 A S E -fh 42 121B 0 17,-2.1 19,-2.5 -2,-0.3 2,-0.2 -0.977 12.1-169.8-117.5 136.9 24.7 -37.9 0.2 104 104 A V E +f 43 0B 1 -62,-2.4 -60,-2.8 -2,-0.4 -59,-0.3 -0.679 63.8 44.1-116.7 173.1 23.1 -39.5 -2.9 105 105 A H E S+ 0 0 8 17,-0.3 -59,-2.5 -2,-0.2 2,-0.5 0.878 75.1 177.1 56.1 40.9 23.1 -43.1 -4.2 106 106 A Y E - h 0 123B 33 16,-2.0 18,-0.5 -3,-0.2 4,-0.4 -0.640 49.1 -35.5 -77.8 124.9 22.5 -44.3 -0.7 107 107 A S S S- 0 0 29 -60,-2.3 2,-0.4 -2,-0.5 -60,-0.1 -0.069 91.3 -60.0 60.2-161.9 22.1 -48.1 -0.5 108 108 A Q S S- 0 0 156 1,-0.1 3,-0.2 15,-0.1 18,-0.1 -0.985 109.5 -10.0-125.0 130.2 20.4 -50.1 -3.3 109 109 A G S S+ 0 0 41 -2,-0.4 2,-0.7 16,-0.4 17,-0.4 0.809 85.2 177.1 57.9 33.1 16.8 -49.7 -4.5 110 110 A Y - 0 0 70 15,-0.4 15,-1.8 -4,-0.4 2,-1.3 -0.588 21.1-163.2 -85.2 111.5 16.2 -47.4 -1.5 111 111 A N + 0 0 52 -2,-0.7 2,-0.3 -3,-0.2 -1,-0.1 -0.346 60.8 54.1 -91.0 54.3 12.7 -45.9 -1.5 112 112 A N - 0 0 87 -2,-1.3 11,-2.3 2,-0.0 2,-0.3 -0.987 56.8-147.4-167.2 173.3 13.3 -43.1 1.0 113 113 A A E +I 122 0B 5 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.955 25.4 168.8-146.0 156.8 15.2 -40.0 2.0 114 114 A F E -I 121 0B 56 7,-2.3 7,-2.4 -2,-0.3 2,-0.5 -0.992 39.5-114.5-163.2 164.3 16.1 -38.7 5.5 115 115 A W E -I 120 0B 26 -2,-0.3 5,-0.2 5,-0.2 -13,-0.0 -0.962 25.9-162.0-103.6 122.9 18.0 -36.4 7.8 116 116 A N - 0 0 67 3,-2.5 4,-0.1 -2,-0.5 -1,-0.1 0.270 55.3 -86.6 -94.6 14.1 20.2 -38.6 9.9 117 117 A G S S+ 0 0 43 2,-0.2 3,-0.1 0, 0.0 -2,-0.0 0.096 125.2 35.1 103.5 -19.4 20.9 -36.0 12.6 118 118 A S S S+ 0 0 85 1,-0.4 -17,-0.3 -17,-0.0 2,-0.3 0.496 120.4 8.1-139.1 -20.3 23.8 -34.4 10.7 119 119 A Q S S- 0 0 12 -19,-0.1 -3,-2.5 -16,-0.0 -1,-0.4 -0.983 71.6 -94.6-163.3 162.7 23.1 -34.6 7.0 120 120 A M E -hI 102 115B 0 -19,-2.7 -17,-2.1 -2,-0.3 2,-0.4 -0.659 34.5-164.4 -88.0 148.0 20.5 -35.3 4.2 121 121 A V E -hI 103 114B 0 -7,-2.4 -7,-2.3 -2,-0.3 2,-0.5 -0.999 2.1-165.8-138.7 130.1 20.5 -38.8 2.6 122 122 A Y E - 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0 0 73 -2,-0.4 -9,-0.2 -9,-0.2 53,-0.1 -0.784 28.4-129.9 -85.4 118.2 -11.0 -17.5 4.4 257 257 A G - 0 0 32 -2,-0.6 -12,-0.3 -11,-0.3 -11,-0.2 -0.381 22.8-173.8 -71.2 145.0 -7.6 -18.0 2.7 258 258 A I - 0 0 25 -14,-2.6 4,-0.4 1,-0.2 -13,-0.2 0.371 45.5-106.9-119.4 -0.0 -4.8 -15.6 3.5 259 259 A G > - 0 0 25 -14,-2.3 4,-1.9 -15,-0.4 -1,-0.2 0.023 30.4 -77.0 94.5 162.3 -2.2 -16.8 1.0 260 260 A R H > S+ 0 0 83 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.853 120.3 57.4 -67.5 -38.6 1.1 -18.8 1.1 261 261 A D H > S+ 0 0 138 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.931 111.0 42.9 -63.8 -43.8 3.4 -16.0 2.3 262 262 A K H > S+ 0 0 77 -4,-0.4 4,-2.7 2,-0.2 5,-0.2 0.887 111.6 54.6 -69.5 -38.4 1.4 -15.4 5.4 263 263 A L H X S+ 0 0 0 -4,-1.9 4,-2.7 1,-0.2 5,-0.3 0.948 110.6 47.7 -53.8 -49.0 1.0 -19.1 6.0 264 264 A G H X S+ 0 0 3 -4,-2.8 4,-2.4 1,-0.2 5,-0.2 0.895 111.9 48.5 -61.6 -41.9 4.8 -19.3 5.9 265 265 A K H X S+ 0 0 89 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.920 113.4 47.4 -64.7 -43.9 5.3 -16.4 8.2 266 266 A I H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.945 116.8 41.3 -65.9 -47.6 2.8 -17.7 10.8 267 267 A F H X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.2 -1,-0.2 0.852 112.5 54.3 -72.4 -32.2 4.2 -21.3 10.8 268 268 A Y H X S+ 0 0 32 -4,-2.4 4,-2.0 -5,-0.3 -1,-0.2 0.934 111.6 45.9 -64.7 -43.2 7.9 -20.1 10.7 269 269 A R H X>S+ 0 0 67 -4,-2.2 4,-2.2 -5,-0.2 5,-0.6 0.911 112.9 49.8 -64.6 -41.8 7.2 -18.0 13.8 270 270 A A H X>S+ 0 0 0 -4,-2.2 5,-2.8 1,-0.2 4,-1.7 0.947 112.3 48.3 -60.6 -45.9 5.4 -20.8 15.5 271 271 A L H <5S+ 0 0 1 -4,-2.7 -118,-0.4 1,-0.2 -1,-0.2 0.861 121.1 34.3 -61.0 -39.3 8.2 -23.3 14.8 272 272 A T H <5S+ 0 0 43 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.634 130.5 24.7 -98.9 -16.0 10.9 -20.9 16.0 273 273 A Q H <5S+ 0 0 101 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.601 129.3 21.6-123.8 -16.3 9.3 -19.1 18.9 274 274 A Y T < - 0 0 62 -122,-0.1 3,-1.5 -2,-0.0 -120,-0.1 -0.753 40.6 -89.6-128.2 175.5 8.6 -27.2 21.9 277 277 A P T 3 S+ 0 0 61 0, 0.0 -121,-2.7 0, 0.0 -123,-0.1 0.812 125.9 40.1 -60.5 -26.8 9.8 -30.8 21.7 278 278 A T T 3 S+ 0 0 97 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.265 80.1 143.5-106.8 11.9 6.5 -32.1 23.2 279 279 A S < - 0 0 6 -3,-1.5 -115,-0.2 -126,-0.1 2,-0.2 -0.224 32.4-158.3 -54.8 134.2 4.0 -29.9 21.5 280 280 A N > - 0 0 62 -120,-0.1 4,-2.2 -119,-0.1 5,-0.2 -0.472 36.6 -89.0-102.1-178.6 0.7 -31.6 20.7 281 281 A F H > S+ 0 0 2 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.890 127.2 51.4 -60.5 -42.1 -1.9 -30.5 18.1 282 282 A S H > S+ 0 0 56 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.884 110.7 49.9 -61.7 -38.5 -3.8 -28.3 20.5 283 283 A Q H > S+ 0 0 94 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.844 106.8 54.5 -70.9 -33.3 -0.6 -26.6 21.4 284 284 A L H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 5,-0.2 0.920 105.9 53.0 -62.9 -43.6 0.2 -26.1 17.8 285 285 A R H X S+ 0 0 30 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.953 111.3 46.1 -55.0 -48.6 -3.1 -24.3 17.3 286 286 A A H X S+ 0 0 61 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.897 112.6 50.3 -62.1 -41.1 -2.3 -22.0 20.2 287 287 A A H X S+ 0 0 8 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.902 112.5 46.7 -62.7 -42.2 1.2 -21.4 18.8 288 288 A A H X S+ 0 0 0 -4,-2.9 4,-2.6 2,-0.2 -2,-0.2 0.898 111.9 50.3 -69.2 -40.5 -0.2 -20.5 15.4 289 289 A V H X S+ 0 0 27 -4,-2.7 4,-2.1 -5,-0.2 -2,-0.2 0.932 113.4 45.9 -61.6 -44.7 -2.9 -18.2 16.8 290 290 A Q H X S+ 0 0 85 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.912 111.6 52.1 -65.4 -41.0 -0.3 -16.4 18.9 291 291 A S H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.938 111.0 46.6 -61.3 -47.3 2.1 -16.2 16.0 292 292 A A H X>S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 5,-0.6 0.860 111.3 53.2 -60.5 -37.4 -0.6 -14.7 13.8 293 293 A T H X5S+ 0 0 38 -4,-2.1 4,-1.8 -5,-0.2 -2,-0.2 0.932 108.9 49.1 -63.8 -44.9 -1.5 -12.3 16.6 294 294 A D H <5S+ 0 0 61 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.902 120.0 36.9 -58.2 -44.3 2.1 -11.1 16.9 295 295 A L H <5S+ 0 0 66 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.840 135.6 13.0 -81.7 -34.9 2.4 -10.5 13.1 296 296 A Y H <5S- 0 0 70 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.521 106.8 -97.2-127.6 -11.6 -1.1 -9.2 12.2 297 297 A G ><< - 0 0 29 -4,-1.8 3,-1.8 -5,-0.6 6,-0.4 0.083 33.3 -87.9 101.3 147.8 -3.0 -8.2 15.4 298 298 A S T 3 S+ 0 0 83 1,-0.3 -1,-0.1 -5,-0.1 -5,-0.1 0.771 125.7 46.4 -61.0 -29.4 -5.6 -9.9 17.5 299 299 A T T 3 S+ 0 0 140 -6,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.292 90.3 123.8 -96.8 10.4 -8.5 -8.6 15.5 300 300 A S S <> S- 0 0 15 -3,-1.8 4,-1.9 1,-0.1 5,-0.1 -0.247 71.8-124.8 -73.8 156.2 -6.9 -9.5 12.1 301 301 A Q H > S+ 0 0 91 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.855 112.0 62.9 -59.2 -36.5 -8.4 -11.7 9.4 302 302 A E H > S+ 0 0 24 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.925 104.9 43.8 -59.1 -47.9 -5.2 -13.7 9.7 303 303 A V H > S+ 0 0 4 -6,-0.4 4,-2.1 -11,-0.2 -1,-0.2 0.923 113.1 51.8 -61.9 -45.1 -5.9 -14.7 13.3 304 304 A A H X S+ 0 0 36 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.899 109.9 50.1 -59.1 -40.9 -9.6 -15.5 12.4 305 305 A S H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.861 106.3 53.9 -68.4 -38.4 -8.5 -17.7 9.5 306 306 A V H X S+ 0 0 0 -4,-1.9 4,-2.2 -5,-0.2 5,-0.2 0.942 111.5 46.8 -59.3 -46.2 -6.0 -19.7 11.7 307 307 A K H X S+ 0 0 91 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.924 111.4 50.8 -61.0 -45.6 -8.8 -20.4 14.1 308 308 A Q H X S+ 0 0 51 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.905 109.9 51.1 -56.8 -45.0 -11.3 -21.4 11.3 309 309 A A H X S+ 0 0 0 -4,-2.5 4,-1.4 2,-0.2 -2,-0.2 0.921 112.0 44.2 -64.5 -45.9 -8.7 -23.8 9.8 310 310 A F H <>S+ 0 0 0 -4,-2.2 5,-2.7 1,-0.2 4,-0.2 0.899 112.7 53.4 -67.8 -36.0 -8.0 -25.6 13.1 311 311 A D H ><5S+ 0 0 56 -4,-2.6 3,-1.7 -5,-0.2 -2,-0.2 0.929 105.5 55.3 -56.4 -46.6 -11.8 -25.7 13.8 312 312 A A H 3<5S+ 0 0 1 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.825 110.2 44.0 -60.2 -34.4 -12.3 -27.3 10.4 313 313 A V T 3<5S- 0 0 0 -4,-1.4 -96,-2.8 -3,-0.2 -1,-0.3 0.293 118.6-109.6 -95.6 10.3 -9.8 -30.1 11.2 314 314 A G T < 5S+ 0 0 21 -3,-1.7 2,-0.6 -4,-0.2 -3,-0.2 0.719 71.3 138.2 75.8 22.9 -11.3 -30.6 14.7 315 315 A V < 0 0 4 -5,-2.7 -1,-0.2 -6,-0.2 -2,-0.1 -0.899 360.0 360.0-106.3 114.7 -8.3 -29.3 16.6 316 316 A K 0 0 164 -2,-0.6 -31,-0.2 -3,-0.1 -30,-0.1 -0.657 360.0 360.0-103.4 360.0 -9.3 -27.1 19.6