==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-DEC-01 1KKK . COMPND 2 MOLECULE: THERMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THERMOPROTEOLYTICUS; . AUTHOR M.SENDA,T.SENDA,S.KIDOKORO . 317 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12835.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 226 71.3 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 . 20 6.3 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 33.4 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 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 86 0, 0.0 2,-0.5 0, 0.0 28,-0.0 0.000 360.0 360.0 360.0 163.8 8.2 52.0 65.5 2 2 A T + 0 0 135 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.782 360.0 106.0 -92.5 127.9 6.3 55.2 66.3 3 3 A G - 0 0 38 -2,-0.5 2,-0.5 23,-0.0 22,-0.2 -0.908 66.2 -51.5-169.9-161.9 6.5 56.4 69.9 4 4 A T E -A 24 0A 95 20,-2.4 20,-3.2 -2,-0.3 2,-0.3 -0.852 48.9-125.8-101.0 127.7 7.9 58.8 72.5 5 5 A S E +A 23 0A 70 -2,-0.5 2,-0.2 18,-0.2 18,-0.2 -0.534 44.9 150.6 -73.5 132.3 11.6 59.4 72.7 6 6 A T E -A 22 0A 52 16,-2.5 16,-2.2 -2,-0.3 2,-0.4 -0.816 40.5-106.6-147.2-174.4 13.1 58.8 76.1 7 7 A V E -A 21 0A 77 -2,-0.2 14,-0.2 14,-0.2 2,-0.2 -0.987 28.3-176.0-129.7 128.3 16.3 57.7 77.9 8 8 A G E -A 20 0A 4 12,-3.0 12,-1.9 -2,-0.4 2,-0.3 -0.488 16.4-130.9-109.3-178.2 17.0 54.4 79.6 9 9 A V E +Ab 19 61A 30 51,-1.6 53,-3.2 10,-0.2 2,-0.3 -0.983 32.1 144.7-136.6 147.2 19.9 53.1 81.6 10 10 A G E -Ab 18 62A 0 8,-2.1 8,-2.4 -2,-0.3 2,-0.4 -0.944 41.0 -99.2-163.1-176.6 21.8 49.9 81.5 11 11 A R E -A 17 0A 117 51,-2.2 60,-0.3 -2,-0.3 6,-0.2 -0.962 32.0-140.0-120.9 137.6 25.2 48.1 81.8 12 12 A G > - 0 0 5 4,-2.7 3,-1.9 -2,-0.4 56,-0.2 -0.139 39.0 -82.2 -84.7-175.4 27.5 47.2 78.9 13 13 A V T 3 S+ 0 0 31 55,-0.5 122,-0.1 1,-0.3 55,-0.1 0.823 129.4 49.7 -56.9 -36.1 29.5 44.1 78.3 14 14 A L T 3 S- 0 0 86 54,-0.1 -1,-0.3 121,-0.1 -2,-0.0 0.278 122.1-104.1 -89.9 11.4 32.4 45.3 80.5 15 15 A G S < S+ 0 0 48 -3,-1.9 2,-0.3 1,-0.3 -2,-0.1 0.570 73.7 141.3 80.6 10.2 30.0 46.1 83.4 16 16 A D - 0 0 60 1,-0.0 -4,-2.7 -5,-0.0 2,-0.3 -0.648 48.9-125.9 -88.5 141.9 30.0 49.9 82.9 17 17 A Q E +A 11 0A 125 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.673 37.0 163.3 -88.1 138.2 26.7 51.9 83.4 18 18 A K E -A 10 0A 15 -8,-2.4 -8,-2.1 -2,-0.3 2,-0.4 -0.988 36.2-115.5-151.2 157.0 25.5 54.1 80.6 19 19 A N E -A 9 0A 108 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.761 31.6-166.4 -94.1 141.1 22.4 56.0 79.4 20 20 A I E -A 8 0A 3 -12,-1.9 -12,-3.0 -2,-0.4 2,-0.5 -0.976 23.4-115.2-131.5 144.5 20.9 54.9 76.1 21 21 A N E +A 7 0A 41 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.645 44.0 169.8 -79.5 124.4 18.3 56.6 73.8 22 22 A T E -A 6 0A 1 -16,-2.2 -16,-2.5 -2,-0.5 2,-0.4 -0.713 29.0-126.3-127.2 176.9 15.1 54.5 73.6 23 23 A T E -AC 5 29A 0 6,-1.9 6,-3.2 -18,-0.2 2,-0.5 -0.997 18.5-142.7-130.6 132.5 11.6 54.8 72.2 24 24 A Y E +AC 4 28A 103 -20,-3.2 -20,-2.4 -2,-0.4 4,-0.2 -0.844 40.2 135.9-104.1 126.7 8.4 54.2 74.2 25 25 A S S S- 0 0 47 2,-2.8 2,-2.7 -2,-0.5 -2,-0.0 -0.552 94.6 -48.5-164.5 85.6 5.3 52.6 72.8 26 26 A T S S+ 0 0 115 -2,-0.1 2,-0.2 32,-0.0 -2,-0.1 -0.385 140.1 36.9 76.3 -59.7 3.9 50.0 75.2 27 27 A Y S S- 0 0 115 -2,-2.7 -2,-2.8 -4,-0.0 2,-0.6 -0.645 94.1-111.2-109.9 169.6 7.4 48.6 75.5 28 28 A Y E -CD 24 57A 54 29,-3.2 29,-2.5 -2,-0.2 2,-0.3 -0.934 39.6-160.5-103.3 122.9 10.7 50.5 75.5 29 29 A Y E -CD 23 56A 47 -6,-3.2 2,-2.2 -2,-0.6 -6,-1.9 -0.781 28.9-115.1-108.0 151.0 12.6 49.8 72.3 30 30 A L S S+ 0 0 0 25,-2.0 11,-2.1 11,-0.3 2,-0.4 -0.565 71.3 129.6 -80.7 77.7 16.3 50.2 71.5 31 31 A Q E -E 40 0B 9 -2,-2.2 2,-0.7 9,-0.2 9,-0.2 -0.963 44.5-158.6-137.1 114.3 15.4 52.9 68.9 32 32 A D E > +E 39 0B 2 7,-2.7 7,-1.4 -2,-0.4 3,-0.5 -0.865 12.8 177.6 -99.0 108.7 17.4 56.1 69.0 33 33 A N T 3 + 0 0 60 -2,-0.7 -1,-0.1 -11,-0.3 5,-0.1 0.443 67.6 78.8 -90.4 -0.5 15.5 58.9 67.3 34 34 A T T 3 S+ 0 0 88 1,-0.1 2,-0.5 5,-0.1 -1,-0.2 0.597 85.3 64.7 -84.2 -10.7 18.0 61.6 68.1 35 35 A R S X S- 0 0 49 -3,-0.5 3,-2.4 4,-0.1 -1,-0.1 -0.923 110.9 -66.6-121.7 111.4 20.5 60.6 65.4 36 36 A G T 3 S- 0 0 28 -2,-0.5 62,-0.1 1,-0.3 3,-0.1 -0.190 112.1 -18.6 52.7-136.7 19.6 60.9 61.7 37 37 A N T 3 S- 0 0 106 60,-1.6 -1,-0.3 1,-0.3 62,-0.2 0.315 119.8 -85.5 -84.1 9.4 16.9 58.5 60.6 38 38 A G < - 0 0 1 -3,-2.4 62,-2.4 60,-0.1 2,-0.5 -0.106 27.2-105.1 109.4 155.9 17.6 56.5 63.7 39 39 A I E -Ef 32 100B 0 -7,-1.4 -7,-2.7 60,-0.2 2,-0.4 -0.992 35.7-169.9-120.4 124.1 19.7 53.8 65.3 40 40 A F E -Ef 31 101B 22 60,-3.2 62,-2.1 -2,-0.5 2,-0.5 -0.964 7.2-162.9-120.7 132.9 17.9 50.5 65.7 41 41 A T E - f 0 102B 0 -11,-2.1 14,-2.5 -2,-0.4 -11,-0.3 -0.961 12.0-164.3-119.8 129.1 19.2 47.5 67.7 42 42 A Y E -Gf 54 103B 28 60,-3.5 62,-2.4 -2,-0.5 2,-0.6 -0.750 20.4-127.1-113.4 158.3 17.8 44.0 67.2 43 43 A D E -Gf 53 104B 24 10,-2.9 10,-2.0 -2,-0.3 62,-0.2 -0.905 15.3-173.2-103.0 116.2 17.8 40.6 69.0 44 44 A A > - 0 0 4 60,-2.6 3,-2.4 -2,-0.6 5,-0.3 0.484 28.9-142.0 -87.0 -4.3 18.9 37.8 66.8 45 45 A K T 3 - 0 0 103 1,-0.3 61,-0.1 59,-0.3 60,-0.1 0.777 62.0 -59.6 48.6 39.7 18.1 35.3 69.6 46 46 A Y T 3 S+ 0 0 110 59,-2.5 -1,-0.3 1,-0.3 60,-0.2 0.550 114.0 113.6 69.4 9.4 21.0 33.0 68.8 47 47 A R S < S- 0 0 174 -3,-2.4 60,-2.3 58,-0.3 -1,-0.3 -0.472 70.7-130.7-101.8 176.7 19.7 32.4 65.3 48 48 A T S S+ 0 0 84 58,-0.2 2,-0.4 -2,-0.2 -3,-0.1 0.313 71.4 111.8-110.2 5.1 21.3 33.4 62.0 49 49 A T S S- 0 0 99 -5,-0.3 -2,-0.2 2,-0.0 58,-0.1 -0.654 70.2 -99.4 -80.2 132.7 18.1 35.0 60.5 50 50 A L S S- 0 0 53 -2,-0.4 -2,-0.1 1,-0.2 71,-0.0 -0.865 80.7 -5.6-116.6 151.9 18.4 38.7 60.2 51 51 A P S S- 0 0 45 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.989 79.4-166.3 -85.0 -13.3 17.7 41.2 61.5 52 52 A G - 0 0 36 -8,-0.1 2,-0.4 -10,-0.1 -8,-0.2 -0.790 46.6 -26.7 103.5-150.0 15.6 39.5 64.2 53 53 A S E -G 43 0B 52 -10,-2.0 -10,-2.9 -2,-0.3 -8,-0.1 -0.859 66.1-105.0-108.5 137.4 13.2 41.4 66.4 54 54 A L E -G 42 0B 34 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.2 -0.359 53.8 -97.5 -56.3 129.8 13.6 45.1 67.4 55 55 A W - 0 0 10 -14,-2.5 -25,-2.0 -25,-0.3 2,-0.4 -0.339 47.9-172.4 -60.0 116.6 14.8 45.0 71.0 56 56 A A E -D 29 0A 45 -2,-0.3 2,-0.4 -27,-0.2 -27,-0.2 -0.905 6.4-177.5-113.8 138.6 11.9 45.5 73.4 57 57 A D E -D 28 0A 23 -29,-2.5 -29,-3.2 -2,-0.4 5,-0.1 -0.994 23.1-143.0-136.1 141.6 12.2 46.0 77.1 58 58 A A S S+ 0 0 75 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.806 94.3 22.1 -76.1 -30.9 9.4 46.3 79.7 59 59 A D S S- 0 0 90 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.370 95.9-114.1-123.4 7.3 10.9 48.9 82.1 60 60 A N S S+ 0 0 18 1,-0.2 -51,-1.6 -32,-0.2 2,-0.5 0.699 81.8 115.5 68.1 20.1 13.6 50.8 80.3 61 61 A Q E -b 9 0A 98 -53,-0.2 2,-0.4 -51,-0.0 -2,-0.3 -0.990 45.6-169.8-121.7 124.7 16.3 49.4 82.5 62 62 A F E +b 10 0A 0 -53,-3.2 -51,-2.2 -2,-0.5 9,-0.1 -0.555 40.8 123.5-118.7 69.8 18.9 47.1 80.9 63 63 A F + 0 0 69 -2,-0.4 2,-0.2 -53,-0.2 -1,-0.1 0.324 39.9 111.3-107.7 4.8 20.9 45.4 83.6 64 64 A A S >> S- 0 0 50 -3,-0.2 4,-1.1 1,-0.1 3,-1.1 -0.512 76.0-121.9 -78.7 149.5 20.4 41.8 82.6 65 65 A S G >4 S+ 0 0 117 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.885 114.9 57.0 -58.3 -36.8 23.4 39.9 81.3 66 66 A Y G 34 S+ 0 0 68 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.769 103.8 55.2 -65.0 -25.3 21.4 39.2 78.1 67 67 A D G X> S+ 0 0 17 -3,-1.1 4,-2.3 1,-0.2 3,-0.8 0.771 84.5 85.3 -78.1 -29.6 21.0 42.9 77.6 68 68 A A H S+ 0 0 5 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.863 113.8 50.0 -60.4 -34.1 25.6 43.3 74.1 70 70 A A H <> S+ 0 0 0 -3,-0.8 4,-2.4 -4,-0.4 5,-0.3 0.909 107.0 54.0 -69.6 -43.3 22.6 45.2 73.0 71 71 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 -60,-0.3 5,-0.2 0.942 113.9 41.5 -56.7 -49.3 23.4 48.2 75.3 72 72 A D H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 5,-0.3 0.876 112.6 52.0 -69.7 -38.8 26.9 48.5 73.8 73 73 A A H X S+ 0 0 0 -4,-2.1 4,-1.4 -5,-0.2 -1,-0.2 0.929 115.4 43.7 -62.5 -41.6 25.9 48.0 70.2 74 74 A H H X S+ 0 0 4 -4,-2.4 4,-1.4 2,-0.2 -2,-0.2 0.947 118.2 43.0 -67.2 -50.2 23.3 50.7 70.5 75 75 A Y H X S+ 0 0 94 -4,-2.7 4,-1.9 -5,-0.3 -2,-0.2 0.924 115.2 46.7 -65.0 -47.9 25.5 53.1 72.5 76 76 A Y H X S+ 0 0 12 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.788 106.4 58.3 -69.6 -26.6 28.6 52.7 70.4 77 77 A A H X S+ 0 0 0 -4,-1.4 4,-2.1 -5,-0.3 -1,-0.2 0.900 108.1 49.7 -66.5 -36.8 26.7 53.0 67.1 78 78 A G H X S+ 0 0 0 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.914 109.2 49.4 -66.0 -43.6 25.6 56.4 68.5 79 79 A V H X S+ 0 0 15 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.912 111.7 49.6 -62.1 -42.1 29.1 57.5 69.4 80 80 A T H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.896 109.2 51.5 -65.0 -39.9 30.4 56.5 65.9 81 81 A Y H X S+ 0 0 14 -4,-2.1 4,-2.2 1,-0.2 11,-0.3 0.932 110.1 50.2 -61.3 -44.0 27.6 58.4 64.3 82 82 A D H X S+ 0 0 39 -4,-2.4 4,-3.3 2,-0.2 5,-0.4 0.899 107.6 53.8 -60.8 -42.5 28.6 61.5 66.4 83 83 A Y H X>S+ 0 0 11 -4,-2.3 4,-2.7 1,-0.2 5,-0.7 0.962 111.1 44.0 -57.2 -54.4 32.2 61.1 65.4 84 84 A Y H X5S+ 0 0 4 -4,-2.2 6,-2.6 3,-0.2 4,-0.8 0.864 118.9 44.2 -61.6 -35.6 31.4 61.2 61.7 85 85 A K H X5S+ 0 0 88 -4,-2.2 4,-0.9 4,-0.3 -2,-0.2 0.948 120.8 36.6 -74.8 -48.8 29.0 64.0 62.0 86 86 A N H <5S+ 0 0 90 -4,-3.3 -2,-0.2 -5,-0.2 -3,-0.2 0.843 128.3 31.7 -74.5 -35.9 31.0 66.3 64.3 87 87 A V H <5S+ 0 0 56 -4,-2.7 -3,-0.2 -5,-0.4 -2,-0.1 0.844 135.9 20.1 -92.0 -37.7 34.5 65.6 63.0 88 88 A H H < - 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0 0 34 16,-1.9 18,-0.5 -3,-0.2 4,-0.4 -0.658 50.3 -34.7 -78.4 124.5 23.9 36.3 66.3 107 107 A S S S- 0 0 32 -60,-2.3 2,-0.4 -2,-0.5 -60,-0.1 -0.080 93.0 -60.1 59.1-161.0 24.2 32.5 66.2 108 108 A Q S S- 0 0 156 1,-0.1 3,-0.1 15,-0.1 18,-0.1 -0.985 108.8 -11.7-124.9 128.7 25.9 30.6 69.1 109 109 A G S S+ 0 0 43 -2,-0.4 2,-0.6 16,-0.3 17,-0.2 0.832 84.6 172.9 54.3 35.9 29.5 31.1 70.3 110 110 A Y - 0 0 65 -4,-0.4 15,-2.0 15,-0.3 2,-1.1 -0.673 23.9-161.7 -82.8 115.6 30.1 33.2 67.2 111 111 A N + 0 0 54 -2,-0.6 2,-0.3 14,-0.1 -1,-0.1 -0.421 60.3 74.7 -93.4 57.9 33.6 34.8 67.3 112 112 A N - 0 0 29 -2,-1.1 11,-2.1 2,-0.0 2,-0.3 -0.991 52.3-160.8-162.4 161.6 32.9 37.4 64.7 113 113 A A E +I 122 0B 1 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.963 26.0 165.6-142.1 149.0 31.2 40.7 63.8 114 114 A F E -I 121 0B 33 7,-2.2 7,-2.6 -2,-0.3 2,-0.5 -0.995 40.5-119.1-163.1 166.3 30.5 42.0 60.4 115 115 A W E -I 120 0B 26 -2,-0.3 5,-0.2 5,-0.2 -13,-0.0 -0.969 23.3-164.1-109.0 122.0 28.6 44.4 58.0 116 116 A N - 0 0 69 3,-2.4 4,-0.1 -2,-0.5 -1,-0.1 0.202 54.9 -89.4 -96.3 17.3 26.4 42.4 55.7 117 117 A G S S+ 0 0 40 2,-0.3 3,-0.1 1,-0.0 -2,-0.0 0.183 124.1 38.8 97.2 -15.4 25.9 45.1 53.1 118 118 A S S S+ 0 0 85 1,-0.4 2,-0.3 -17,-0.0 -17,-0.3 0.528 120.8 2.8-136.4 -24.1 22.8 46.4 55.0 119 119 A Q S S- 0 0 12 -19,-0.1 -3,-2.4 -16,-0.0 -1,-0.4 -0.963 70.3 -95.6-158.6 171.6 23.4 46.2 58.7 120 120 A M E -hI 102 115B 0 -19,-2.7 -17,-1.9 -2,-0.3 2,-0.4 -0.738 32.9-163.8 -97.0 147.3 25.9 45.3 61.5 121 121 A V E -hI 103 114B 0 -7,-2.6 -7,-2.2 -2,-0.3 2,-0.4 -0.998 2.3-166.2-134.5 134.3 25.9 41.9 63.1 122 122 A Y E - 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0 0 27 -5,-1.9 -1,-0.3 -6,-0.1 -2,-0.1 -0.629 61.3 -98.5 -88.7 148.4 51.3 40.7 60.5 214 214 A P - 0 0 10 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.318 29.7-176.4 -65.3 142.9 53.6 42.5 58.0 215 215 A D S S+ 0 0 13 1,-0.1 2,-0.3 -7,-0.1 18,-0.0 0.115 71.5 46.6-123.6 17.0 54.9 46.0 58.7 216 216 A H S > S- 0 0 39 98,-0.1 3,-1.9 1,-0.1 98,-0.2 -0.969 82.5-119.8-156.7 144.5 56.7 46.5 55.4 217 217 A Y G > S+ 0 0 58 96,-3.1 3,-1.5 -2,-0.3 97,-0.1 0.775 110.6 65.2 -58.4 -28.8 55.6 45.9 51.7 218 218 A S G 3 S+ 0 0 84 1,-0.3 -1,-0.3 95,-0.1 96,-0.1 0.700 102.0 50.0 -68.6 -17.2 58.5 43.4 51.3 219 219 A K G < S+ 0 0 122 -3,-1.9 -1,-0.3 2,-0.1 -2,-0.2 0.217 82.3 138.7-105.1 14.5 56.8 41.1 53.8 220 220 A R < - 0 0 98 -3,-1.5 2,-0.4 1,-0.1 9,-0.1 -0.255 58.1-114.2 -62.5 144.6 53.3 41.3 52.2 221 221 A Y - 0 0 66 8,-0.2 -1,-0.1 1,-0.1 12,-0.1 -0.659 29.7-178.0 -80.3 131.5 51.3 38.0 52.0 222 222 A T + 0 0 119 -2,-0.4 -1,-0.1 -63,-0.0 7,-0.1 0.218 45.4 106.0-115.9 12.9 50.8 36.9 48.4 223 223 A G S S- 0 0 26 1,-0.1 -2,-0.0 2,-0.1 0, 0.0 0.001 76.2-113.7 -81.1-169.1 48.7 33.8 48.9 224 224 A T S >> S+ 0 0 132 4,-0.1 4,-0.6 3,-0.1 3,-0.6 0.538 76.3 108.8-105.1 -10.7 45.0 33.2 48.4 225 225 A Q H >> S+ 0 0 143 1,-0.2 4,-2.1 2,-0.2 3,-0.9 -0.275 80.1 20.2 -66.7 154.0 43.8 32.8 52.0 226 226 A D H 3> S- 0 0 57 1,-0.3 4,-2.5 2,-0.2 5,-0.3 0.892 136.9 -60.9 54.5 44.4 41.7 35.5 53.6 227 227 A N H <4 S- 0 0 85 -3,-0.6 -68,-2.3 1,-0.3 -1,-0.3 0.845 114.7 -34.3 52.0 38.6 40.7 36.9 50.2 228 228 A G H << S- 0 0 4 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.712 114.6 -60.5 90.7 21.4 44.3 37.6 49.4 229 229 A G H >X S+ 0 0 0 -4,-2.1 4,-2.9 -5,-0.1 3,-0.9 0.863 75.9 161.5 74.9 40.4 45.3 38.5 53.0 230 230 A V T 3< S+ 0 0 0 -4,-2.5 4,-0.3 1,-0.3 -64,-0.1 0.823 80.1 41.2 -62.3 -31.9 43.0 41.4 53.6 231 231 A H T 34 S+ 0 0 34 -5,-0.3 -1,-0.3 2,-0.1 -5,-0.1 0.472 120.5 46.5 -92.8 -3.4 43.3 41.2 57.4 232 232 A I T X4 S+ 0 0 44 -3,-0.9 3,-1.8 -6,-0.2 -2,-0.2 0.853 111.5 43.3 -99.8 -57.5 47.0 40.5 57.1 233 233 A N T >X S+ 0 0 8 -4,-2.9 3,-1.2 1,-0.3 4,-0.7 0.576 93.7 82.4 -68.9 -8.5 48.4 43.0 54.6 234 234 A S H 3> S+ 0 0 0 -5,-0.4 4,-2.9 -4,-0.3 -1,-0.3 0.774 77.3 73.9 -65.1 -22.7 46.3 45.7 56.3 235 235 A G H <> S+ 0 0 2 -3,-1.8 4,-2.2 1,-0.2 -1,-0.3 0.815 88.4 57.9 -60.0 -31.4 49.2 45.8 58.8 236 236 A I H <> S+ 0 0 0 -3,-1.2 4,-1.5 2,-0.2 -1,-0.2 0.914 112.9 38.5 -65.9 -42.7 51.3 47.6 56.2 237 237 A I H X S+ 0 0 0 -4,-0.7 4,-2.6 -3,-0.3 -2,-0.2 0.873 113.2 55.8 -75.8 -38.1 48.8 50.5 55.9 238 238 A N H X S+ 0 0 1 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.905 108.1 49.4 -60.3 -41.2 48.0 50.5 59.6 239 239 A K H X S+ 0 0 22 -4,-2.2 4,-2.4 -5,-0.2 -1,-0.2 0.911 109.8 51.2 -64.7 -41.4 51.7 51.0 60.4 240 240 A A H X S+ 0 0 0 -4,-1.5 4,-2.3 1,-0.2 -2,-0.2 0.922 110.8 48.6 -61.2 -43.5 51.9 53.8 57.9 241 241 A A H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.909 110.1 51.5 -62.7 -43.5 48.9 55.5 59.5 242 242 A Y H X>S+ 0 0 56 -4,-2.4 4,-3.2 -37,-0.3 5,-0.6 0.911 110.9 48.5 -59.9 -43.5 50.4 55.1 63.0 243 243 A L H X5S+ 0 0 3 -4,-2.4 4,-1.9 3,-0.2 -2,-0.2 0.901 107.7 54.2 -65.4 -41.4 53.7 56.7 61.8 244 244 A I H <5S+ 0 0 1 -4,-2.3 14,-2.9 -5,-0.2 15,-0.4 0.924 119.3 34.7 -58.7 -43.2 51.9 59.6 60.2 245 245 A S H <5S+ 0 0 4 -4,-2.1 14,-2.0 12,-0.2 -2,-0.2 0.957 135.2 19.9 -76.4 -53.2 50.1 60.3 63.4 246 246 A Q H <5S- 0 0 91 -4,-3.2 11,-0.4 -5,-0.2 -3,-0.2 0.685 93.9-146.0 -94.1 -22.3 52.7 59.4 66.1 247 247 A G << + 0 0 11 -4,-1.9 2,-0.2 -5,-0.6 9,-0.2 -0.077 31.0 146.1 78.5 175.3 56.0 59.5 64.1 248 248 A G E -L 255 0E 34 7,-2.4 7,-2.9 -5,-0.1 2,-0.5 -0.796 50.6 -77.9 141.8 175.7 59.0 57.3 64.6 249 249 A T E +L 254 0E 93 5,-0.2 2,-0.4 -2,-0.2 5,-0.2 -0.965 43.1 179.7-115.5 121.6 61.8 55.6 62.8 250 250 A H E > -L 253 0E 19 3,-2.5 3,-2.1 -2,-0.5 -2,-0.0 -0.986 69.7 -15.0-127.2 123.7 60.9 52.4 61.0 251 251 A Y T 3 S- 0 0 113 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.850 130.9 -51.2 52.1 38.0 63.4 50.4 59.0 252 252 A G T 3 S+ 0 0 67 1,-0.2 2,-0.5 -3,-0.0 -1,-0.3 0.403 114.1 116.0 85.0 -3.5 65.8 53.3 59.1 253 253 A V E < -L 250 0E 38 -3,-2.1 -3,-2.5 59,-0.1 2,-0.4 -0.890 55.1-145.4-104.7 124.3 63.3 55.9 57.8 254 254 A S E -L 249 0E 72 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.722 13.2-168.9 -92.7 134.3 62.3 58.7 60.2 255 255 A V E -L 248 0E 8 -7,-2.9 -7,-2.4 -2,-0.4 2,-0.7 -0.974 16.5-141.5-124.0 131.3 58.8 60.2 60.2 256 256 A V - 0 0 84 -2,-0.4 -9,-0.2 -9,-0.2 53,-0.1 -0.824 29.4-127.2 -91.2 118.5 57.7 63.4 62.0 257 257 A G - 0 0 30 -2,-0.7 -12,-0.2 -11,-0.4 -11,-0.2 -0.358 22.0-170.9 -67.5 143.7 54.3 62.8 63.5 258 258 A I - 0 0 24 -14,-2.9 4,-0.4 1,-0.2 -13,-0.2 0.364 45.6-104.4-114.8 1.7 51.5 65.2 62.7 259 259 A G > - 0 0 26 -14,-2.0 4,-1.6 -15,-0.4 -1,-0.2 -0.010 28.4 -80.3 96.9 160.1 48.8 64.0 65.1 260 260 A R H > S+ 0 0 84 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.852 119.7 56.6 -68.4 -39.7 45.5 62.1 65.0 261 261 A D H > S+ 0 0 116 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.937 111.2 43.0 -61.0 -46.3 43.2 64.9 63.8 262 262 A K H > S+ 0 0 72 -4,-0.4 4,-2.7 2,-0.2 5,-0.2 0.876 110.8 56.1 -68.0 -36.1 45.3 65.5 60.7 263 263 A L H X S+ 0 0 0 -4,-1.6 4,-2.5 1,-0.2 5,-0.2 0.938 109.5 47.6 -58.4 -45.9 45.6 61.8 60.1 264 264 A G H X S+ 0 0 3 -4,-2.5 4,-2.3 1,-0.2 5,-0.2 0.900 111.7 48.8 -62.4 -42.7 41.8 61.6 60.1 265 265 A K H X S+ 0 0 109 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.909 112.8 48.1 -65.1 -42.2 41.4 64.5 57.8 266 266 A I H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.938 116.3 41.5 -65.3 -47.7 43.9 63.2 55.3 267 267 A F H X S+ 0 0 1 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.840 112.1 54.1 -72.0 -31.4 42.5 59.7 55.2 268 268 A Y H X S+ 0 0 32 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.922 111.2 46.5 -67.7 -41.0 38.8 60.8 55.1 269 269 A R H X>S+ 0 0 78 -4,-1.9 4,-2.1 -5,-0.2 5,-0.6 0.910 112.3 50.1 -66.3 -41.3 39.5 63.0 52.1 270 270 A A H X>S+ 0 0 1 -4,-2.0 5,-2.4 1,-0.2 4,-1.6 0.943 112.9 47.8 -60.8 -46.3 41.4 60.2 50.4 271 271 A L H <5S+ 0 0 1 -4,-2.5 -118,-0.3 1,-0.2 -2,-0.2 0.889 120.3 35.3 -60.8 -44.8 38.6 57.8 51.0 272 272 A T H <5S+ 0 0 41 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.635 130.3 25.8 -89.5 -15.1 35.8 60.1 49.8 273 273 A Q H <5S+ 0 0 119 -4,-2.1 -3,-0.2 -5,-0.2 -2,-0.2 0.718 128.3 20.8-119.8 -29.4 37.5 62.0 47.0 274 274 A Y T < - 0 0 60 -2,-0.1 3,-1.5 -122,-0.1 -120,-0.1 -0.766 40.2 -89.6-126.9 172.4 38.2 53.9 43.7 277 277 A P T 3 S+ 0 0 63 0, 0.0 -121,-2.7 0, 0.0 -123,-0.1 0.797 124.9 37.8 -55.4 -31.3 37.0 50.3 43.9 278 278 A T T 3 S+ 0 0 98 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.224 80.7 143.2-108.3 15.4 40.3 48.9 42.6 279 279 A S < - 0 0 4 -3,-1.5 -115,-0.2 -126,-0.1 2,-0.2 -0.251 32.5-158.4 -56.6 138.0 42.8 51.2 44.2 280 280 A N > - 0 0 61 -119,-0.1 4,-1.9 -120,-0.1 3,-0.2 -0.503 36.8 -86.4-107.9-178.6 46.1 49.5 45.3 281 281 A F H > S+ 0 0 1 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.895 126.7 52.5 -56.3 -44.6 48.7 50.5 47.8 282 282 A S H > S+ 0 0 53 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.883 110.9 47.8 -60.7 -38.5 50.6 52.7 45.4 283 283 A Q H > S+ 0 0 92 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.823 107.2 56.2 -73.0 -29.9 47.4 54.5 44.5 284 284 A L H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 5,-0.2 0.913 106.2 51.4 -66.4 -40.8 46.6 55.0 48.2 285 285 A R H X S+ 0 0 38 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.946 111.3 47.1 -59.3 -47.2 49.9 56.7 48.6 286 286 A A H X S+ 0 0 60 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.907 112.9 49.1 -60.2 -43.3 49.1 59.0 45.7 287 287 A A H X S+ 0 0 7 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.884 111.9 48.3 -64.6 -40.1 45.7 59.7 47.1 288 288 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.896 112.1 48.7 -68.1 -41.1 47.0 60.4 50.6 289 289 A V H X S+ 0 0 26 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.928 113.0 47.7 -64.5 -44.3 49.7 62.8 49.2 290 290 A Q H X S+ 0 0 85 -4,-2.5 4,-2.6 -5,-0.2 -2,-0.2 0.904 111.6 50.8 -63.3 -41.3 47.1 64.6 47.1 291 291 A S H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.920 111.1 47.1 -63.0 -44.7 44.7 64.9 50.1 292 292 A A H X>S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 5,-0.5 0.858 111.8 52.9 -65.1 -33.9 47.4 66.3 52.3 293 293 A T H X5S+ 0 0 38 -4,-2.1 4,-1.8 3,-0.2 -2,-0.2 0.925 107.8 50.0 -66.7 -44.5 48.4 68.7 49.5 294 294 A D H <5S+ 0 0 64 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.920 120.0 36.8 -58.1 -46.0 44.8 69.9 49.1 295 295 A L H <5S+ 0 0 73 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.837 135.2 13.1 -78.9 -36.8 44.5 70.6 52.9 296 296 A Y H <5S- 0 0 62 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.515 106.6 -96.1-123.4 -6.8 48.0 71.8 53.9 297 297 A G ><< - 0 0 29 -4,-1.8 3,-1.6 -5,-0.5 6,-0.4 0.077 33.3 -89.1 102.4 146.1 49.9 72.7 50.7 298 298 A S T 3 S+ 0 0 84 1,-0.3 -1,-0.1 -5,-0.1 -5,-0.1 0.737 125.4 45.5 -62.0 -26.1 52.5 70.9 48.6 299 299 A T T 3 S+ 0 0 139 -3,-0.1 -1,-0.3 -6,-0.1 2,-0.1 0.102 90.1 123.1-105.6 22.3 55.5 72.2 50.7 300 300 A S S <> S- 0 0 19 -3,-1.6 4,-1.7 1,-0.1 5,-0.1 -0.368 72.5-122.1 -82.8 161.3 53.9 71.4 54.1 301 301 A Q H > S+ 0 0 99 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.841 112.7 62.3 -67.9 -33.0 55.2 69.3 56.9 302 302 A E H > S+ 0 0 25 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.917 104.6 44.4 -58.8 -47.3 52.0 67.2 56.5 303 303 A V H > S+ 0 0 3 -6,-0.4 4,-2.2 -11,-0.2 -1,-0.2 0.914 112.4 53.3 -64.8 -41.9 52.8 66.2 53.0 304 304 A A H X S+ 0 0 41 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.920 108.8 49.3 -58.7 -45.3 56.4 65.4 53.9 305 305 A S H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.850 108.4 52.6 -64.2 -36.9 55.2 63.2 56.7 306 306 A V H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 5,-0.2 0.937 111.5 46.6 -64.9 -44.8 52.8 61.3 54.5 307 307 A K H X S+ 0 0 90 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.911 112.9 49.6 -62.4 -43.6 55.6 60.6 52.0 308 308 A Q H X S+ 0 0 75 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.883 108.6 52.8 -63.2 -40.7 58.0 59.5 54.7 309 309 A A H X S+ 0 0 0 -4,-2.3 4,-1.3 2,-0.2 -1,-0.2 0.924 111.8 44.2 -63.1 -46.3 55.5 57.1 56.3 310 310 A F H <>S+ 0 0 0 -4,-2.0 5,-2.6 1,-0.2 -1,-0.2 0.860 112.1 53.3 -68.7 -32.8 54.8 55.3 53.0 311 311 A D H ><5S+ 0 0 70 -4,-2.0 3,-1.4 1,-0.2 -2,-0.2 0.912 105.1 56.9 -65.0 -40.0 58.5 55.3 52.3 312 312 A A H 3<5S+ 0 0 1 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.835 110.1 42.5 -59.6 -36.5 59.1 53.6 55.7 313 313 A V T 3<5S- 0 0 0 -4,-1.3 -96,-3.1 2,-0.1 -1,-0.3 0.297 118.6-109.9 -95.1 9.8 56.7 50.8 54.9 314 314 A G T < 5 + 0 0 29 -3,-1.4 2,-0.7 1,-0.2 -3,-0.2 0.711 68.8 142.0 73.8 22.5 58.1 50.4 51.4 315 315 A V < 0 0 4 -5,-2.6 -1,-0.2 1,-0.2 -2,-0.1 -0.872 360.0 360.0-101.8 114.2 55.1 51.6 49.4 316 316 A K 0 0 190 -2,-0.7 -1,-0.2 -5,-0.1 -5,-0.1 0.761 360.0 360.0-106.5 360.0 56.1 53.7 46.3 317 ! 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 1317 A D 0 0 90 0, 0.0 -204,-0.2 0, 0.0 -206,-0.0 0.000 360.0 360.0 360.0 360.0 35.5 40.8 59.7