==== 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 3T8C . 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) . 12704.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 227 71.8 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 . 29 9.2 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 . 9 2.8 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 87 0, 0.0 2,-0.5 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 155.3 38.1 28.5 -0.3 2 2 A T + 0 0 128 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.742 360.0 102.1 -84.7 129.9 40.2 25.5 0.4 3 3 A G - 0 0 39 -2,-0.5 2,-0.4 23,-0.0 22,-0.2 -0.952 68.7 -62.4-178.6-166.6 39.9 24.3 4.0 4 4 A T E -A 24 0A 99 20,-1.9 20,-2.9 -2,-0.3 2,-0.2 -0.875 49.4-109.8-109.7 139.1 38.4 21.7 6.3 5 5 A S E +A 23 0A 71 -2,-0.4 18,-0.2 18,-0.2 2,-0.2 -0.448 46.0 169.9 -68.8 133.5 34.7 21.2 6.8 6 6 A T E -A 22 0A 33 16,-2.8 16,-2.4 -2,-0.2 2,-0.5 -0.776 31.5-123.0-135.8 175.0 33.5 22.4 10.2 7 7 A V E -A 21 0A 90 -2,-0.2 14,-0.2 14,-0.2 2,-0.2 -0.959 27.3-176.1-130.9 113.9 30.2 23.0 12.1 8 8 A G E -A 20 0A 2 12,-2.7 12,-2.2 -2,-0.5 2,-0.3 -0.442 13.2-140.1 -98.7 177.1 29.5 26.4 13.6 9 9 A V E +Ab 19 61A 33 51,-1.7 53,-3.1 10,-0.2 2,-0.3 -0.988 31.6 133.8-140.4 146.3 26.6 27.5 15.8 10 10 A G E -Ab 18 62A 0 8,-2.1 8,-2.5 -2,-0.3 2,-0.4 -0.931 45.4 -87.0-167.3-168.8 24.5 30.7 15.8 11 11 A R E -A 17 0A 108 51,-2.0 60,-0.3 -2,-0.3 6,-0.2 -0.967 32.1-141.0-125.1 138.6 21.2 32.4 16.0 12 12 A G > - 0 0 4 4,-2.5 3,-2.0 -2,-0.4 56,-0.2 -0.171 41.4 -80.5 -86.9-175.2 19.0 33.4 13.1 13 13 A V T 3 S+ 0 0 30 55,-0.6 122,-0.1 1,-0.3 55,-0.1 0.802 129.3 49.4 -58.4 -34.7 16.8 36.4 12.5 14 14 A L T 3 S- 0 0 92 54,-0.1 -1,-0.3 121,-0.1 178,-0.0 0.343 121.7-103.4 -90.2 6.5 14.0 35.2 14.7 15 15 A G S < S+ 0 0 48 -3,-2.0 2,-0.3 1,-0.3 -2,-0.1 0.586 73.7 141.3 87.6 10.5 16.3 34.3 17.5 16 16 A D - 0 0 60 1,-0.0 -4,-2.5 0, 0.0 2,-0.3 -0.675 49.2-125.9 -88.6 140.2 16.4 30.6 17.0 17 17 A Q E +A 11 0A 127 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.658 37.2 164.5 -85.5 136.3 19.7 28.6 17.5 18 18 A K E -A 10 0A 14 -8,-2.5 -8,-2.1 -2,-0.3 2,-0.3 -0.995 35.4-117.3-148.2 155.1 20.9 26.4 14.7 19 19 A N E -A 9 0A 103 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.682 31.1-164.8 -85.5 144.1 24.0 24.6 13.5 20 20 A I E -A 8 0A 2 -12,-2.2 -12,-2.7 -2,-0.3 2,-0.5 -0.988 23.0-115.8-133.5 145.3 25.6 25.7 10.2 21 21 A N E +A 7 0A 41 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.658 44.4 170.1 -79.9 124.1 28.1 24.0 7.9 22 22 A T E -A 6 0A 1 -16,-2.4 -16,-2.8 -2,-0.5 2,-0.4 -0.684 29.2-127.0-126.8 175.8 31.3 26.1 7.7 23 23 A T E -AC 5 29A 0 6,-1.9 6,-3.1 -18,-0.2 2,-0.5 -0.998 18.6-144.1-130.2 130.5 34.9 25.9 6.3 24 24 A Y E +AC 4 28A 98 -20,-2.9 -20,-1.9 -2,-0.4 4,-0.2 -0.838 40.0 135.7-101.8 124.5 38.0 26.5 8.4 25 25 A S S S- 0 0 42 2,-2.8 2,-2.7 -2,-0.5 -2,-0.0 -0.596 95.8 -46.6-159.4 94.6 41.1 28.1 6.9 26 26 A T S S+ 0 0 109 -2,-0.1 2,-0.2 32,-0.0 -2,-0.1 -0.367 140.4 36.9 69.0 -58.3 42.5 30.8 9.3 27 27 A Y S S- 0 0 114 -2,-2.7 -2,-2.8 -4,-0.1 2,-0.6 -0.683 93.0-110.5-105.9 166.6 38.9 32.0 9.6 28 28 A Y E -CD 24 57A 57 29,-3.0 29,-2.1 -2,-0.2 2,-0.3 -0.920 40.3-160.9 -96.7 119.1 35.6 30.1 9.7 29 29 A Y E -CD 23 56A 47 -6,-3.1 2,-2.3 -2,-0.6 -6,-1.9 -0.739 29.4-114.2-103.2 148.6 33.8 30.8 6.4 30 30 A L S S+ 0 0 0 25,-2.1 11,-2.4 11,-0.3 2,-0.4 -0.558 72.2 129.5 -77.1 79.0 30.1 30.4 5.6 31 31 A Q E -E 40 0B 10 -2,-2.3 2,-0.7 9,-0.2 9,-0.2 -0.954 44.2-159.7-139.0 111.8 30.9 27.7 3.1 32 32 A D E > +E 39 0B 2 7,-2.8 7,-1.4 -2,-0.4 3,-0.5 -0.862 11.9 178.3 -99.1 109.2 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 0.440 66.7 81.2 -89.4 -0.3 30.9 21.7 1.6 34 34 A T T 3 S+ 0 0 84 1,-0.1 2,-0.5 5,-0.1 -1,-0.2 0.574 85.6 62.0 -83.8 -9.7 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 -0.956 111.8 -62.6-127.2 114.6 25.9 19.9 -0.3 36 36 A G T 3 S- 0 0 29 -2,-0.5 3,-0.1 1,-0.3 62,-0.1 -0.176 112.0 -21.3 54.1-135.0 26.8 19.7 -4.0 37 37 A N T 3 S- 0 0 112 60,-1.2 -1,-0.3 1,-0.3 62,-0.2 0.074 119.4 -74.9 -96.3 24.0 29.7 22.0 -5.0 38 38 A G < - 0 0 1 -3,-2.4 62,-2.4 60,-0.1 2,-0.5 0.029 29.7-113.4 110.6 152.2 29.0 24.1 -2.0 39 39 A I E -Ef 32 100B 0 -7,-1.4 -7,-2.8 60,-0.2 2,-0.4 -0.998 35.9-169.8-118.3 125.6 26.7 26.7 -0.5 40 40 A F E -Ef 31 101B 20 60,-3.3 62,-2.1 -2,-0.5 2,-0.4 -0.969 7.6-163.5-124.9 128.0 28.5 30.1 -0.0 41 41 A T E - f 0 102B 0 -11,-2.4 14,-2.7 -2,-0.4 -11,-0.3 -0.947 11.4-164.2-119.2 135.5 27.2 33.1 1.9 42 42 A Y E -Gf 54 103B 25 60,-3.1 62,-2.3 -2,-0.4 2,-0.6 -0.779 20.2-125.9-120.3 155.6 28.6 36.6 1.5 43 43 A D E -Gf 53 104B 23 10,-3.0 10,-1.9 -2,-0.3 62,-0.2 -0.900 15.1-174.3-101.6 118.0 28.5 40.0 3.3 44 44 A A > - 0 0 3 60,-2.7 3,-2.2 -2,-0.6 5,-0.3 0.531 30.7-141.4 -87.8 -6.7 27.4 42.9 1.1 45 45 A K T 3 - 0 0 104 59,-0.3 61,-0.1 1,-0.3 60,-0.1 0.784 61.7 -59.4 57.3 35.8 28.2 45.3 3.9 46 46 A Y T 3 S+ 0 0 108 59,-2.5 -1,-0.3 1,-0.3 60,-0.2 0.513 117.0 105.6 71.0 7.0 25.2 47.5 3.3 47 47 A R S < S- 0 0 172 -3,-2.2 60,-2.2 58,-0.3 -1,-0.3 -0.446 74.1-124.7-107.0-175.7 26.4 48.3 -0.2 48 48 A T + 0 0 78 58,-0.2 2,-0.4 -2,-0.2 -3,-0.1 0.295 69.3 112.8-118.6 8.4 25.2 47.1 -3.6 49 49 A T - 0 0 94 -5,-0.3 -2,-0.1 2,-0.1 58,-0.1 -0.686 69.9 -99.6 -81.6 133.9 28.4 45.6 -5.1 50 50 A L S S- 0 0 56 -2,-0.4 -2,-0.1 1,-0.2 -6,-0.0 -0.903 81.8 -4.9-123.2 147.2 28.0 41.8 -5.5 51 51 A P S S- 0 0 44 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.994 81.1-167.4 -82.7 -11.5 28.6 39.3 -4.2 52 52 A G - 0 0 33 -8,-0.1 2,-0.4 -10,-0.1 -8,-0.2 -0.749 47.8 -23.9 95.9-151.4 30.7 41.1 -1.6 53 53 A S E -G 43 0B 52 -10,-1.9 -10,-3.0 -2,-0.3 -8,-0.1 -0.835 67.4-105.8-105.0 137.1 33.1 39.2 0.7 54 54 A L E -G 42 0B 37 -2,-0.4 -12,-0.3 -12,-0.2 2,-0.2 -0.356 54.6 -96.6 -56.6 132.3 32.7 35.5 1.6 55 55 A W - 0 0 10 -14,-2.7 -25,-2.1 -25,-0.3 2,-0.4 -0.356 49.1-172.1 -66.6 120.9 31.5 35.6 5.1 56 56 A A E -D 29 0A 46 -2,-0.2 2,-0.4 -27,-0.2 -27,-0.2 -0.915 7.6-178.2-117.7 138.7 34.4 35.1 7.6 57 57 A D E -D 28 0A 23 -29,-2.1 -29,-3.0 -2,-0.4 3,-0.1 -0.998 24.0-142.8-139.0 138.2 34.2 34.6 11.3 58 58 A A S S+ 0 0 76 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.825 95.3 22.1 -70.2 -34.1 37.0 34.3 13.9 59 59 A D S S- 0 0 89 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.380 95.9-113.9-123.6 4.9 35.5 31.7 16.3 60 60 A N S S+ 0 0 21 1,-0.2 -51,-1.7 -32,-0.2 2,-0.5 0.668 81.2 117.8 69.5 15.3 32.7 29.7 14.4 61 61 A Q E -b 9 0A 103 -53,-0.2 -2,-0.3 -33,-0.0 2,-0.3 -0.972 43.7-171.9-114.8 130.1 30.1 31.2 16.7 62 62 A F E +b 10 0A 0 -53,-3.1 -51,-2.0 -2,-0.5 9,-0.1 -0.471 40.4 122.2-124.2 62.1 27.4 33.4 15.0 63 63 A F + 0 0 56 -2,-0.3 2,-0.2 -53,-0.3 -1,-0.1 0.334 39.4 110.5-106.9 3.2 25.4 35.0 17.7 64 64 A A S >> S- 0 0 50 -3,-0.2 3,-1.1 1,-0.1 4,-1.0 -0.502 77.1-119.9 -76.7 151.1 25.8 38.7 16.9 65 65 A S G >4 S+ 0 0 116 1,-0.3 3,-0.8 2,-0.2 -1,-0.1 0.890 116.2 56.1 -56.7 -37.6 22.8 40.6 15.6 66 66 A Y G 34 S+ 0 0 62 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.769 104.0 55.3 -65.6 -25.1 24.8 41.3 12.4 67 67 A D G X> S+ 0 0 17 -3,-1.1 4,-2.4 1,-0.2 3,-0.7 0.746 85.5 84.1 -77.8 -25.3 25.3 37.6 11.9 68 68 A A H S+ 0 0 4 0, 0.0 4,-2.3 0, 0.0 -1,-0.3 0.864 113.5 49.6 -65.5 -30.6 20.7 37.2 8.4 70 70 A A H <> S+ 0 0 0 -3,-0.7 4,-2.4 -4,-0.4 5,-0.3 0.903 107.7 54.0 -69.5 -42.7 23.8 35.3 7.2 71 71 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 -60,-0.3 5,-0.2 0.939 114.0 41.5 -55.5 -47.1 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 0.900 112.5 52.2 -74.1 -40.4 19.5 32.1 8.0 73 73 A A H X S+ 0 0 0 -4,-2.3 4,-1.5 -5,-0.2 -1,-0.2 0.924 115.8 43.0 -56.0 -44.1 20.5 32.6 4.3 74 74 A H H X S+ 0 0 3 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.940 118.1 43.1 -69.4 -48.5 23.1 29.9 4.7 75 75 A Y H X S+ 0 0 96 -4,-2.6 4,-2.0 -5,-0.3 -2,-0.2 0.918 114.7 47.6 -68.6 -44.6 20.9 27.4 6.6 76 76 A Y H X S+ 0 0 27 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.815 106.5 58.2 -72.7 -27.8 17.7 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 0.906 107.3 50.0 -60.5 -40.2 19.7 27.5 1.3 78 78 A G H X S+ 0 0 0 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.925 109.7 48.8 -62.8 -45.7 20.8 24.1 2.8 79 79 A V H X S+ 0 0 16 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.914 112.2 49.4 -59.9 -42.1 17.2 23.1 3.6 80 80 A T H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.899 109.2 51.6 -67.0 -40.5 16.1 24.2 0.1 81 81 A Y H X S+ 0 0 12 -4,-2.4 4,-2.5 1,-0.2 11,-0.3 0.923 110.4 50.0 -56.2 -46.4 18.9 22.2 -1.5 82 82 A D H X S+ 0 0 39 -4,-2.4 4,-3.1 2,-0.2 5,-0.4 0.885 108.2 53.2 -63.0 -39.6 17.8 19.1 0.5 83 83 A Y H X>S+ 0 0 10 -4,-2.3 4,-2.5 1,-0.2 5,-0.8 0.967 111.7 43.7 -60.8 -52.9 14.2 19.6 -0.6 84 84 A Y H X5S+ 0 0 5 -4,-2.3 6,-2.4 3,-0.2 4,-1.1 0.911 120.0 42.5 -61.8 -39.3 15.1 19.6 -4.3 85 85 A K H X5S+ 0 0 90 -4,-2.5 4,-1.1 4,-0.3 -2,-0.2 0.955 121.7 36.8 -70.4 -50.9 17.5 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 0.839 128.2 32.6 -74.4 -34.7 15.5 14.4 -1.6 87 87 A V H <5S+ 0 0 54 -4,-2.5 -3,-0.2 -5,-0.4 -2,-0.2 0.865 135.8 18.6 -93.1 -39.8 12.1 15.2 -3.1 88 88 A H H < - 0 0 54 -2,-0.5 6,-2.4 4,-0.3 4,-0.6 -0.797 63.1 -45.7 -94.7 103.7 21.0 18.5 -7.6 92 92 A S T >4 S- 0 0 7 -2,-0.9 3,-0.7 -11,-0.3 7,-0.1 0.003 92.9 -54.3 58.6-171.8 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 0.788 138.4 43.8 -73.2 -25.6 19.4 24.8 -9.3 94 94 A D T 34 S- 0 0 48 -3,-0.2 -1,-0.2 4,-0.1 -2,-0.2 0.468 108.7-116.8 -96.6 -2.0 21.1 23.7 -12.5 95 95 A G S << S+ 0 0 34 -3,-0.7 -4,-0.3 -4,-0.6 -3,-0.2 0.462 102.8 80.2 79.3 1.2 20.7 19.9 -11.9 96 96 A N S S- 0 0 123 -5,-0.2 -4,-0.2 -6,-0.1 -3,-0.1 -0.039 113.5 -95.5-130.6 30.0 24.4 19.6 -11.8 97 97 A N - 0 0 34 -6,-2.4 -60,-1.2 1,-0.2 -5,-0.2 0.810 53.6-172.1 63.0 34.6 25.2 20.7 -8.3 98 98 A A - 0 0 20 -7,-0.5 -5,-0.3 1,-0.1 -1,-0.2 -0.266 35.5 -96.0 -52.6 141.5 26.1 24.3 -9.2 99 99 A A - 0 0 18 -62,-0.2 2,-0.6 -63,-0.1 -60,-0.2 -0.379 37.3-134.9 -60.6 138.1 27.5 26.3 -6.2 100 100 A I E -f 39 0B 1 -62,-2.4 -60,-3.3 -3,-0.1 2,-0.4 -0.873 23.8-170.8-103.8 120.4 24.8 28.2 -4.5 101 101 A R E +f 40 0B 89 -2,-0.6 19,-2.7 17,-0.3 2,-0.4 -0.928 8.0 175.9-117.6 135.2 25.7 31.8 -3.6 102 102 A S E -fh 41 120B 0 -62,-2.1 -60,-3.1 -2,-0.4 2,-0.4 -0.995 13.1-157.3-132.7 142.2 23.8 34.3 -1.4 103 103 A S E -fh 42 121B 0 17,-2.2 19,-2.6 -2,-0.4 3,-0.2 -0.973 12.3-169.8-116.9 136.7 24.6 37.8 -0.2 104 104 A V E +f 43 0B 0 -62,-2.3 -60,-2.7 -2,-0.4 -59,-0.3 -0.661 63.5 44.3-116.6 174.9 23.1 39.4 2.8 105 105 A H E S+ 0 0 7 17,-0.3 -59,-2.5 -2,-0.2 2,-0.5 0.884 75.6 177.3 53.1 41.1 23.1 43.0 4.2 106 106 A Y E - h 0 123B 32 16,-2.1 18,-0.5 -3,-0.2 4,-0.4 -0.651 49.0 -35.2 -76.3 125.0 22.4 44.2 0.7 107 107 A S S S- 0 0 30 -60,-2.2 2,-0.4 -2,-0.5 -60,-0.1 -0.083 91.7 -61.7 60.7-160.4 22.0 48.0 0.5 108 108 A Q S S- 0 0 157 1,-0.1 3,-0.2 15,-0.1 18,-0.1 -0.989 109.1 -8.5-127.5 132.6 20.3 50.0 3.3 109 109 A G S S+ 0 0 40 16,-0.4 2,-0.7 -2,-0.4 17,-0.3 0.801 85.5 176.4 56.7 33.4 16.7 49.6 4.5 110 110 A Y - 0 0 71 15,-0.4 15,-1.7 -4,-0.4 2,-1.3 -0.585 21.6-163.0 -86.0 110.6 16.2 47.3 1.5 111 111 A N + 0 0 52 -2,-0.7 2,-0.3 -3,-0.2 -1,-0.1 -0.341 60.7 53.4 -90.9 54.9 12.7 45.8 1.4 112 112 A N - 0 0 87 -2,-1.3 11,-2.3 2,-0.0 2,-0.3 -0.984 56.6-147.4-166.8 175.1 13.3 43.0 -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 25.2 168.8-147.9 157.2 15.2 40.0 -2.0 114 114 A F E -I 121 0B 57 7,-2.3 7,-2.5 -2,-0.3 2,-0.5 -0.992 39.5-114.1-163.1 166.0 16.0 38.6 -5.5 115 115 A W E -I 120 0B 25 -2,-0.3 5,-0.2 5,-0.2 -13,-0.0 -0.969 25.9-162.6-106.7 121.9 17.9 36.3 -7.8 116 116 A N - 0 0 67 3,-2.4 4,-0.1 -2,-0.5 -1,-0.1 0.263 55.3 -86.8 -94.6 13.7 20.2 38.5 -9.9 117 117 A G S S+ 0 0 43 2,-0.3 3,-0.1 0, 0.0 -2,-0.0 0.097 125.0 35.5 104.4 -18.5 20.9 35.9 -12.6 118 118 A S S S+ 0 0 85 1,-0.4 -17,-0.3 -17,-0.0 2,-0.3 0.477 120.8 8.0-140.2 -18.4 23.8 34.3 -10.8 119 119 A Q S S- 0 0 12 -19,-0.1 -3,-2.4 -16,-0.0 -1,-0.4 -0.987 71.5 -94.8-162.3 164.8 23.1 34.5 -7.0 120 120 A M E -hI 102 115B 0 -19,-2.7 -17,-2.2 -2,-0.3 2,-0.4 -0.672 34.4-164.7 -89.8 147.1 20.5 35.2 -4.3 121 121 A V E -hI 103 114B 0 -7,-2.5 -7,-2.3 -2,-0.3 2,-0.5 -0.999 2.1-165.9-137.2 130.1 20.5 38.7 -2.7 122 122 A Y E - 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0 0 71 -2,-0.4 -9,-0.2 -9,-0.2 53,-0.1 -0.788 28.6-128.7 -85.8 118.8 -10.9 17.5 -4.4 257 257 A G - 0 0 33 -2,-0.6 -12,-0.2 -11,-0.3 -11,-0.2 -0.395 23.3-173.8 -71.4 143.9 -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 0.374 45.5-106.3-117.4 0.0 -4.8 15.6 -3.4 259 259 A G > - 0 0 25 -14,-2.2 4,-1.9 -15,-0.4 -1,-0.2 0.021 30.3 -78.2 94.7 161.7 -2.1 16.8 -1.0 260 260 A R H > S+ 0 0 91 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.845 120.4 57.6 -69.1 -37.6 1.1 18.7 -1.1 261 261 A D H > S+ 0 0 137 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.934 110.7 43.3 -62.6 -44.0 3.4 15.9 -2.2 262 262 A K H > S+ 0 0 77 -4,-0.4 4,-2.7 2,-0.2 5,-0.2 0.880 111.4 54.2 -70.3 -37.4 1.3 15.3 -5.4 263 263 A L H X S+ 0 0 0 -4,-1.9 4,-2.8 1,-0.2 5,-0.3 0.946 110.5 48.4 -54.6 -48.8 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 0.902 111.8 47.7 -59.8 -44.5 4.8 19.3 -5.8 265 265 A K H X S+ 0 0 85 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.925 113.9 47.6 -64.0 -44.4 5.3 16.3 -8.2 266 266 A I H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.946 116.8 41.0 -63.6 -48.4 2.8 17.7 -10.7 267 267 A F H X S+ 0 0 0 -4,-2.8 4,-2.6 -5,-0.2 -1,-0.2 0.837 112.9 54.0 -73.1 -30.2 4.2 21.2 -10.8 268 268 A Y H X S+ 0 0 32 -4,-2.4 4,-2.1 -5,-0.3 -1,-0.2 0.931 111.2 46.7 -66.5 -43.1 7.9 20.1 -10.7 269 269 A R H X>S+ 0 0 85 -4,-2.2 4,-2.2 -5,-0.2 5,-0.6 0.908 112.7 49.4 -63.0 -42.8 7.2 17.9 -13.8 270 270 A A H X>S+ 0 0 0 -4,-2.2 5,-2.8 1,-0.2 4,-1.8 0.947 112.4 48.6 -60.8 -46.6 5.3 20.8 -15.5 271 271 A L H <5S+ 0 0 1 -4,-2.6 -118,-0.4 1,-0.2 -1,-0.2 0.870 121.4 33.6 -59.7 -40.2 8.2 23.2 -14.8 272 272 A T H <5S+ 0 0 36 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.636 130.5 25.7 -98.5 -14.9 10.9 20.9 -16.0 273 273 A Q H <5S+ 0 0 122 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.592 129.5 20.3-122.6 -20.2 9.3 19.0 -18.9 274 274 A Y T < - 0 0 61 -122,-0.1 3,-1.4 -120,-0.0 -120,-0.1 -0.759 41.2 -88.8-128.3 175.7 8.6 27.1 -21.9 277 277 A P T 3 S+ 0 0 61 0, 0.0 -121,-2.6 0, 0.0 -123,-0.1 0.801 125.9 40.4 -60.2 -26.2 9.8 30.7 -21.7 278 278 A T T 3 S+ 0 0 96 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.282 80.0 143.0-106.9 10.8 6.5 32.0 -23.2 279 279 A S < - 0 0 6 -3,-1.4 -115,-0.2 -126,-0.1 2,-0.2 -0.212 32.4-159.0 -54.3 134.0 3.9 29.8 -21.5 280 280 A N > - 0 0 62 -120,-0.1 4,-2.2 -119,-0.1 5,-0.2 -0.479 37.0 -89.1-102.4-178.3 0.7 31.5 -20.6 281 281 A F H > S+ 0 0 2 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.890 127.1 52.0 -59.8 -42.6 -1.9 30.4 -18.0 282 282 A S H > S+ 0 0 55 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.898 111.1 48.7 -61.1 -38.8 -3.9 28.3 -20.5 283 283 A Q H > S+ 0 0 95 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.851 107.0 55.3 -71.5 -33.2 -0.6 26.5 -21.4 284 284 A L H X S+ 0 0 0 -4,-2.2 4,-3.0 2,-0.2 5,-0.3 0.925 106.0 52.2 -62.3 -44.0 0.2 26.0 -17.7 285 285 A R H X S+ 0 0 34 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.955 111.3 46.6 -56.3 -48.5 -3.1 24.2 -17.3 286 286 A A H X S+ 0 0 61 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.907 112.7 50.0 -59.7 -42.3 -2.3 22.0 -20.2 287 287 A A H X S+ 0 0 7 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.899 112.7 46.5 -63.3 -43.0 1.2 21.3 -18.8 288 288 A A H X S+ 0 0 0 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.886 112.3 49.8 -68.3 -40.6 -0.2 20.5 -15.4 289 289 A V H X S+ 0 0 25 -4,-2.8 4,-2.3 -5,-0.3 -2,-0.2 0.933 113.4 46.4 -62.5 -43.8 -2.9 18.2 -16.8 290 290 A Q H X S+ 0 0 84 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.910 112.0 51.2 -65.5 -39.7 -0.3 16.4 -18.9 291 291 A S H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.932 111.4 46.6 -63.2 -46.6 2.1 16.1 -15.9 292 292 A A H X>S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 5,-0.6 0.879 111.4 53.3 -62.5 -37.7 -0.6 14.6 -13.7 293 293 A T H X5S+ 0 0 39 -4,-2.3 4,-1.6 -5,-0.2 -2,-0.2 0.920 108.9 48.9 -62.2 -44.0 -1.6 12.3 -16.6 294 294 A D H <5S+ 0 0 60 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.882 119.6 37.7 -59.8 -41.6 2.0 11.1 -16.8 295 295 A L H <5S+ 0 0 61 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.842 135.2 12.5 -83.6 -35.0 2.3 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 0.517 106.9 -96.8-128.0 -12.4 -1.1 9.1 -12.1 297 297 A G ><< - 0 0 29 -4,-1.6 3,-1.9 -5,-0.6 6,-0.4 0.084 33.6 -87.6 102.7 147.0 -3.0 8.2 -15.3 298 298 A S T 3 S+ 0 0 85 1,-0.3 -1,-0.1 -5,-0.2 -5,-0.1 0.780 125.9 46.0 -59.2 -30.5 -5.6 9.9 -17.4 299 299 A T T 3 S+ 0 0 140 -6,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.287 89.9 123.0 -96.4 10.6 -8.5 8.6 -15.4 300 300 A S S <> S- 0 0 15 -3,-1.9 4,-1.8 1,-0.1 5,-0.1 -0.265 72.2-123.7 -74.0 157.8 -7.0 9.5 -12.0 301 301 A Q H > S+ 0 0 91 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.840 112.2 63.0 -60.1 -35.2 -8.4 11.7 -9.3 302 302 A E H > S+ 0 0 23 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.913 104.4 44.0 -61.3 -44.7 -5.2 13.7 -9.6 303 303 A V H > S+ 0 0 3 -6,-0.4 4,-2.1 -11,-0.2 -1,-0.2 0.918 113.4 51.5 -65.7 -42.7 -5.9 14.7 -13.2 304 304 A A H X S+ 0 0 37 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.895 110.0 50.2 -61.3 -39.0 -9.6 15.4 -12.4 305 305 A S H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.878 106.1 54.1 -69.6 -39.1 -8.5 17.7 -9.5 306 306 A V H X S+ 0 0 0 -4,-2.0 4,-2.1 -5,-0.2 5,-0.2 0.941 111.6 46.2 -58.4 -45.7 -6.0 19.6 -11.6 307 307 A K H X S+ 0 0 90 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.919 111.4 51.7 -62.4 -43.9 -8.8 20.4 -14.1 308 308 A Q H X S+ 0 0 53 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.899 109.4 51.0 -57.2 -44.0 -11.2 21.3 -11.2 309 309 A A H X S+ 0 0 0 -4,-2.5 4,-1.4 2,-0.2 -2,-0.2 0.928 112.1 43.9 -64.7 -47.5 -8.7 23.7 -9.8 310 310 A F H <>S+ 0 0 0 -4,-2.1 5,-2.7 1,-0.2 -1,-0.2 0.871 112.5 53.9 -68.4 -34.2 -8.0 25.6 -13.1 311 311 A D H ><5S+ 0 0 57 -4,-2.4 3,-1.7 -5,-0.2 -2,-0.2 0.934 105.3 55.4 -57.8 -46.6 -11.8 25.6 -13.8 312 312 A A H 3<5S+ 0 0 1 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.829 110.0 43.9 -59.4 -34.5 -12.3 27.2 -10.4 313 313 A V T 3<5S- 0 0 0 -4,-1.4 -96,-2.9 2,-0.1 -1,-0.3 0.289 118.6-109.1 -97.0 11.8 -9.8 30.1 -11.1 314 314 A G T < 5S+ 0 0 22 -3,-1.7 2,-0.6 1,-0.2 -3,-0.2 0.698 72.1 137.3 77.3 21.2 -11.3 30.6 -14.6 315 315 A V < 0 0 4 -5,-2.7 -1,-0.2 -6,-0.2 -2,-0.1 -0.893 360.0 360.0-104.8 115.1 -8.3 29.3 -16.6 316 316 A K 0 0 162 -2,-0.6 -1,-0.1 -3,-0.1 -5,-0.1 0.609 360.0 360.0-106.9 360.0 -9.3 27.0 -19.5