==== 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 05-DEC-01 1KJP . 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) . 12821.0 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 . 14 4.4 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 . 21 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 8.8 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 . 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 82 0, 0.0 2,-0.5 0, 0.0 28,-0.0 0.000 360.0 360.0 360.0 164.2 8.2 52.1 65.6 2 2 A T + 0 0 137 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.780 360.0 106.4 -91.7 127.1 6.3 55.3 66.3 3 3 A G - 0 0 37 -2,-0.5 2,-0.5 23,-0.0 22,-0.2 -0.915 66.2 -51.7-169.8-163.2 6.6 56.5 69.9 4 4 A T E -A 24 0A 95 20,-2.4 20,-3.2 -2,-0.3 2,-0.3 -0.832 48.7-125.6 -99.4 127.2 7.9 58.8 72.6 5 5 A S E +A 23 0A 71 -2,-0.5 2,-0.2 18,-0.2 18,-0.2 -0.522 45.0 151.1 -72.2 132.0 11.6 59.5 72.7 6 6 A T E -A 22 0A 52 16,-2.7 16,-2.3 -2,-0.3 2,-0.4 -0.823 40.5-107.1-147.1-174.8 13.1 58.8 76.2 7 7 A V E -A 21 0A 76 -2,-0.2 14,-0.2 14,-0.2 2,-0.2 -0.987 28.6-175.9-128.9 129.3 16.3 57.8 77.9 8 8 A G E -A 20 0A 3 12,-3.1 12,-1.9 -2,-0.4 2,-0.3 -0.513 16.2-130.6-110.8-178.6 17.0 54.5 79.7 9 9 A V E +Ab 19 61A 28 51,-1.7 53,-3.2 10,-0.2 2,-0.3 -0.985 32.2 144.0-136.7 146.3 19.9 53.1 81.7 10 10 A G E -Ab 18 62A 0 8,-2.1 8,-2.4 -2,-0.3 2,-0.4 -0.942 40.9 -99.7-162.7-176.7 21.9 49.9 81.5 11 11 A R E -A 17 0A 115 51,-2.2 60,-0.2 -2,-0.3 6,-0.2 -0.963 31.9-139.7-121.2 137.6 25.2 48.1 81.9 12 12 A G > - 0 0 5 4,-2.7 3,-2.1 -2,-0.4 56,-0.2 -0.159 38.6 -82.8 -85.5-176.7 27.5 47.2 79.0 13 13 A V T 3 S+ 0 0 32 55,-0.5 55,-0.1 1,-0.3 122,-0.1 0.819 129.6 49.6 -55.0 -37.1 29.6 44.1 78.4 14 14 A L T 3 S- 0 0 86 54,-0.1 -1,-0.3 121,-0.1 -2,-0.0 0.284 122.1-104.6 -89.3 10.6 32.4 45.3 80.6 15 15 A G S < S+ 0 0 48 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.565 73.5 140.8 81.1 9.5 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 -0.636 49.2-125.7 -87.9 143.3 30.0 49.9 83.0 17 17 A Q E +A 11 0A 123 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.692 36.7 164.1 -89.6 137.7 26.8 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 -0.987 35.9-115.5-150.1 156.4 25.6 54.2 80.6 19 19 A N E -A 9 0A 109 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.760 32.0-165.8 -93.3 140.3 22.5 56.0 79.4 20 20 A I E -A 8 0A 3 -12,-1.9 -12,-3.1 -2,-0.4 2,-0.5 -0.970 22.9-115.3-130.4 144.9 20.9 55.0 76.1 21 21 A N E +A 7 0A 41 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.648 43.9 169.8 -80.1 124.5 18.3 56.6 73.9 22 22 A T E -A 6 0A 1 -16,-2.3 -16,-2.7 -2,-0.5 2,-0.4 -0.728 29.0-127.2-127.9 175.9 15.1 54.6 73.6 23 23 A T E -AC 5 29A 0 6,-1.9 6,-3.2 -18,-0.2 2,-0.5 -0.996 18.5-142.6-129.8 132.6 11.6 54.9 72.3 24 24 A Y E +AC 4 28A 103 -20,-3.2 -20,-2.4 -2,-0.4 4,-0.2 -0.848 39.9 136.5-104.1 127.0 8.4 54.3 74.3 25 25 A S S S- 0 0 47 2,-2.8 2,-2.7 -2,-0.5 -2,-0.0 -0.549 94.2 -48.8-164.4 85.5 5.3 52.6 72.9 26 26 A T S S+ 0 0 115 -2,-0.1 2,-0.2 32,-0.0 -2,-0.1 -0.378 140.2 36.9 75.8 -58.7 3.9 50.0 75.3 27 27 A Y S S- 0 0 112 -2,-2.7 -2,-2.8 -4,-0.0 2,-0.6 -0.659 94.3-111.2-110.6 169.1 7.4 48.7 75.6 28 28 A Y E -CD 24 57A 54 29,-3.2 29,-2.5 -2,-0.2 2,-0.3 -0.929 39.6-160.3-102.6 123.8 10.7 50.6 75.6 29 29 A Y E -CD 23 56A 45 -6,-3.2 2,-2.3 -2,-0.6 -6,-1.9 -0.779 28.8-115.3-108.4 151.2 12.6 49.9 72.4 30 30 A L S S+ 0 0 0 25,-2.0 11,-2.1 11,-0.3 2,-0.4 -0.564 71.3 129.7 -81.1 78.0 16.3 50.3 71.5 31 31 A Q E -E 40 0B 9 -2,-2.3 2,-0.7 9,-0.2 9,-0.2 -0.966 44.3-158.9-137.0 115.2 15.5 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 -0.868 12.9 177.2-100.1 109.0 17.4 56.2 69.1 33 33 A N T 3 + 0 0 60 -2,-0.7 -1,-0.1 -11,-0.2 5,-0.1 0.446 67.2 79.4 -90.8 -0.3 15.5 59.0 67.3 34 34 A T T 3 S+ 0 0 86 1,-0.1 2,-0.5 5,-0.1 -1,-0.2 0.591 85.5 63.7 -83.5 -10.3 18.1 61.7 68.1 35 35 A R S X S- 0 0 50 -3,-0.5 3,-2.3 4,-0.1 -1,-0.1 -0.925 111.2 -65.5-122.9 111.7 20.5 60.7 65.4 36 36 A G T 3 S- 0 0 28 -2,-0.5 62,-0.1 1,-0.3 3,-0.1 -0.202 112.0 -19.0 53.5-137.1 19.6 60.9 61.7 37 37 A N T 3 S- 0 0 108 60,-1.5 -1,-0.3 1,-0.3 62,-0.2 0.296 119.6 -83.8 -84.8 10.8 16.9 58.6 60.7 38 38 A G < - 0 0 1 -3,-2.3 62,-2.4 60,-0.1 2,-0.5 -0.120 27.8-106.4 109.5 155.8 17.5 56.6 63.8 39 39 A I E -Ef 32 100B 0 -7,-1.4 -7,-2.7 60,-0.2 2,-0.4 -0.995 35.9-170.0-121.4 123.4 19.7 53.9 65.3 40 40 A F E -Ef 31 101B 23 60,-3.2 62,-2.2 -2,-0.5 2,-0.5 -0.961 7.5-162.9-120.6 133.4 17.9 50.5 65.8 41 41 A T E - f 0 102B 0 -11,-2.1 14,-2.5 -2,-0.4 -11,-0.3 -0.961 11.9-164.1-120.2 129.6 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 -0.754 20.4-127.4-113.9 158.4 17.8 44.0 67.3 43 43 A D E -Gf 53 104B 23 10,-2.9 10,-2.0 -2,-0.3 62,-0.2 -0.908 15.5-174.0-103.2 115.7 17.8 40.7 69.1 44 44 A A > - 0 0 4 60,-2.6 3,-2.4 -2,-0.6 5,-0.3 0.485 29.3-142.2 -86.9 -4.5 18.9 37.8 66.8 45 45 A K T 3 - 0 0 106 59,-0.3 61,-0.1 1,-0.3 60,-0.1 0.784 61.9 -59.0 48.2 40.9 18.1 35.3 69.6 46 46 A Y T 3 S+ 0 0 110 59,-2.6 -1,-0.3 1,-0.3 60,-0.2 0.519 114.7 112.2 69.6 7.2 21.0 33.0 68.9 47 47 A R S < S- 0 0 174 -3,-2.4 60,-2.3 58,-0.3 -1,-0.3 -0.436 70.8-130.7-100.2 178.0 19.7 32.4 65.4 48 48 A T S S+ 0 0 82 58,-0.2 2,-0.4 -2,-0.1 -3,-0.1 0.325 70.5 112.2-112.4 5.4 21.2 33.5 62.0 49 49 A T S S- 0 0 100 -5,-0.3 -2,-0.2 2,-0.0 58,-0.1 -0.656 70.3 -99.7 -79.7 130.9 18.0 35.0 60.6 50 50 A L S S- 0 0 51 -2,-0.4 -2,-0.1 1,-0.2 71,-0.0 -0.847 81.4 -4.1-114.6 152.2 18.4 38.8 60.2 51 51 A P S S- 0 0 45 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.988 79.6-166.4 -84.3 -13.8 17.7 41.3 61.5 52 52 A G - 0 0 36 -8,-0.1 2,-0.4 -10,-0.1 -8,-0.2 -0.798 46.9 -26.8 103.5-149.5 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 65.8-105.4-108.9 137.6 13.3 41.5 66.5 54 54 A L E -G 42 0B 34 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.3 -0.366 53.9 -97.4 -56.7 131.0 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 -0.353 47.9-172.7 -60.7 117.1 14.8 45.1 71.0 56 56 A A E -D 29 0A 45 -2,-0.3 2,-0.4 -27,-0.2 -27,-0.2 -0.914 6.5-178.0-114.9 138.0 11.9 45.5 73.4 57 57 A D E -D 28 0A 22 -29,-2.5 -29,-3.2 -2,-0.4 5,-0.1 -0.993 23.6-142.6-135.8 141.7 12.2 46.0 77.2 58 58 A A S S+ 0 0 75 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.801 94.5 22.2 -75.8 -30.4 9.4 46.4 79.8 59 59 A D S S- 0 0 86 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.388 95.9-114.1-122.9 5.8 11.0 48.9 82.2 60 60 A N S S+ 0 0 17 1,-0.2 -51,-1.7 -32,-0.2 2,-0.5 0.707 81.8 115.6 69.3 20.4 13.7 50.9 80.3 61 61 A Q E -b 9 0A 100 -53,-0.2 2,-0.4 -51,-0.0 -2,-0.3 -0.991 45.4-170.2-122.3 123.8 16.4 49.4 82.6 62 62 A F E +b 10 0A 0 -53,-3.2 -51,-2.2 -2,-0.5 9,-0.1 -0.573 40.4 124.0-118.3 70.3 18.9 47.2 80.9 63 63 A F + 0 0 71 -2,-0.4 2,-0.2 -53,-0.2 -1,-0.1 0.331 39.9 110.8-107.9 4.2 21.0 45.5 83.7 64 64 A A S >> S- 0 0 50 -3,-0.2 3,-1.1 1,-0.1 4,-1.1 -0.513 76.2-121.6 -79.0 149.3 20.4 41.8 82.7 65 65 A S T 34 S+ 0 0 116 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.878 114.9 56.8 -58.1 -36.4 23.4 39.9 81.4 66 66 A Y T 34 S+ 0 0 68 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.766 103.8 55.1 -65.8 -25.2 21.5 39.2 78.2 67 67 A D T X> S+ 0 0 17 -3,-1.1 4,-2.3 1,-0.2 3,-0.8 0.776 84.6 85.6 -78.2 -29.1 21.0 43.0 77.7 68 68 A A H 3X S+ 0 0 14 -4,-1.1 4,-2.1 -3,-0.5 -55,-0.5 0.840 87.8 47.4 -42.7 -54.3 24.7 43.9 77.8 69 69 A P H 3> S+ 0 0 5 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.859 113.9 49.4 -60.1 -35.0 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 0.905 107.2 54.5 -70.2 -42.5 22.6 45.3 73.0 71 71 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 -60,-0.2 5,-0.2 0.939 113.9 41.1 -56.5 -49.0 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 0.875 112.6 52.1 -70.4 -38.7 26.9 48.5 73.9 73 73 A A H X S+ 0 0 0 -4,-2.1 4,-1.4 -5,-0.2 -1,-0.2 0.930 115.4 43.8 -62.2 -42.1 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 0.945 118.0 43.3 -66.6 -50.1 23.3 50.7 70.6 75 75 A Y H X S+ 0 0 94 -4,-2.6 4,-1.9 -5,-0.3 -2,-0.2 0.917 115.1 46.6 -65.2 -47.0 25.5 53.1 72.5 76 76 A Y H X S+ 0 0 12 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.778 106.5 58.1 -70.7 -25.5 28.6 52.8 70.5 77 77 A A H X S+ 0 0 0 -4,-1.4 4,-2.1 -5,-0.3 -1,-0.2 0.900 108.2 49.8 -67.5 -36.6 26.8 53.1 67.2 78 78 A G H X S+ 0 0 0 -4,-1.4 4,-2.3 2,-0.2 -2,-0.2 0.916 109.3 49.1 -66.0 -44.0 25.6 56.4 68.5 79 79 A V H X S+ 0 0 15 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.895 111.6 50.1 -62.8 -39.7 29.2 57.5 69.5 80 80 A T H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.885 108.8 51.5 -67.1 -38.7 30.4 56.5 66.0 81 81 A Y H X S+ 0 0 13 -4,-2.1 4,-2.2 1,-0.2 11,-0.3 0.924 109.9 50.9 -62.5 -42.5 27.6 58.5 64.3 82 82 A D H X S+ 0 0 39 -4,-2.3 4,-3.1 2,-0.2 5,-0.4 0.892 107.2 53.6 -62.0 -41.1 28.6 61.5 66.4 83 83 A Y H X>S+ 0 0 11 -4,-2.1 4,-2.6 1,-0.2 5,-0.7 0.961 111.2 44.0 -59.0 -53.5 32.2 61.2 65.4 84 84 A Y H X5S+ 0 0 4 -4,-2.1 6,-2.5 3,-0.2 4,-0.9 0.872 118.7 44.4 -62.1 -35.7 31.5 61.2 61.7 85 85 A K H X5S+ 0 0 89 -4,-2.2 4,-0.9 4,-0.3 -2,-0.2 0.949 120.8 36.2 -74.3 -49.4 29.0 64.1 62.0 86 86 A N H <5S+ 0 0 93 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.853 128.2 32.4 -74.5 -36.4 31.0 66.3 64.3 87 87 A V H <5S+ 0 0 56 -4,-2.6 -3,-0.2 -5,-0.4 -2,-0.1 0.860 135.8 19.5 -90.2 -38.8 34.5 65.7 63.0 88 88 A H H < - 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0 0 26 -5,-1.9 -1,-0.3 -6,-0.1 -2,-0.1 -0.623 61.2 -98.8 -88.0 147.9 51.4 40.8 60.5 214 214 A P - 0 0 10 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.316 29.1-175.8 -65.3 142.3 53.6 42.6 58.0 215 215 A D S S+ 0 0 14 1,-0.1 2,-0.3 -7,-0.1 18,-0.0 0.100 71.7 46.5-122.6 18.2 55.0 46.0 58.7 216 216 A H S > S- 0 0 38 98,-0.1 3,-2.0 1,-0.1 98,-0.2 -0.964 82.4-119.8-158.4 143.0 56.7 46.5 55.4 217 217 A Y G > S+ 0 0 62 96,-3.2 3,-1.5 -2,-0.3 97,-0.1 0.776 110.3 65.2 -56.5 -29.9 55.7 45.9 51.8 218 218 A S G 3 S+ 0 0 93 1,-0.3 -1,-0.3 95,-0.1 96,-0.1 0.700 102.1 49.9 -67.9 -17.6 58.5 43.5 51.3 219 219 A K G < S+ 0 0 124 -3,-2.0 -1,-0.3 2,-0.1 -2,-0.2 0.210 82.4 138.7-105.2 14.7 56.8 41.2 53.8 220 220 A R < - 0 0 101 -3,-1.5 2,-0.4 1,-0.1 9,-0.1 -0.239 58.2-113.5 -62.4 146.2 53.4 41.3 52.2 221 221 A Y - 0 0 63 8,-0.2 -1,-0.1 1,-0.1 12,-0.1 -0.677 29.8-177.7 -81.4 131.5 51.4 38.1 52.0 222 222 A T + 0 0 110 -2,-0.4 -1,-0.1 -63,-0.0 7,-0.1 0.275 45.6 105.3-114.2 9.2 50.9 36.9 48.4 223 223 A G S S- 0 0 26 1,-0.1 -2,-0.0 2,-0.0 0, 0.0 0.022 76.2-113.3 -79.7-170.0 48.7 33.9 49.0 224 224 A T S >> S+ 0 0 133 4,-0.1 3,-0.6 3,-0.1 4,-0.6 0.537 76.4 108.2-103.7 -10.7 45.0 33.3 48.4 225 225 A Q H >> S+ 0 0 142 1,-0.2 4,-2.2 2,-0.2 3,-0.9 -0.287 80.5 20.1 -67.2 154.3 43.8 32.8 52.1 226 226 A D H 3> S- 0 0 56 1,-0.3 4,-2.5 2,-0.2 5,-0.3 0.886 137.1 -60.0 54.6 44.3 41.8 35.5 53.7 227 227 A N H <4 S- 0 0 80 -3,-0.6 -68,-2.3 1,-0.2 -1,-0.3 0.842 114.6 -35.8 53.5 36.9 40.7 37.0 50.3 228 228 A G H << S- 0 0 4 -3,-0.9 -1,-0.2 -4,-0.6 -2,-0.2 0.741 114.3 -59.2 89.2 24.0 44.4 37.6 49.5 229 229 A G H >X S+ 0 0 0 -4,-2.2 4,-3.0 -5,-0.1 3,-1.0 0.852 76.4 160.8 74.2 39.5 45.3 38.5 53.1 230 230 A V T 3< S+ 0 0 0 -4,-2.5 4,-0.3 1,-0.3 -64,-0.1 0.825 80.3 41.5 -62.2 -31.7 43.0 41.5 53.6 231 231 A H T 34 S+ 0 0 37 -5,-0.3 -1,-0.3 2,-0.1 -5,-0.1 0.459 120.6 46.2 -92.7 -2.5 43.4 41.2 57.5 232 232 A I T X4 S+ 0 0 45 -3,-1.0 3,-1.7 -6,-0.2 -2,-0.2 0.842 111.6 43.2-101.4 -56.6 47.1 40.5 57.1 233 233 A N T >X S+ 0 0 7 -4,-3.0 3,-1.3 1,-0.3 4,-0.7 0.587 94.0 82.3 -69.9 -9.4 48.4 43.1 54.7 234 234 A S H 3> S+ 0 0 0 -5,-0.4 4,-2.9 -4,-0.3 3,-0.3 0.773 77.4 73.8 -64.2 -22.7 46.4 45.8 56.4 235 235 A G H <> S+ 0 0 2 -3,-1.7 4,-2.2 1,-0.2 -1,-0.3 0.829 88.5 57.8 -59.9 -31.8 49.3 45.9 58.8 236 236 A I H <> S+ 0 0 0 -3,-1.3 4,-1.4 2,-0.2 -1,-0.2 0.899 113.0 38.4 -65.8 -41.4 51.4 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 0.871 113.0 56.0 -77.5 -38.6 48.9 50.5 56.0 238 238 A N H X S+ 0 0 1 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.907 108.0 49.5 -60.0 -41.4 48.1 50.5 59.7 239 239 A K H X S+ 0 0 22 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.916 110.0 50.7 -63.9 -42.3 51.8 51.0 60.4 240 240 A A H X S+ 0 0 0 -4,-1.4 4,-2.4 1,-0.2 -2,-0.2 0.916 111.0 48.8 -61.1 -42.6 52.0 53.9 57.9 241 241 A A H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.908 110.4 50.9 -63.3 -42.9 48.9 55.5 59.5 242 242 A Y H X>S+ 0 0 55 -4,-2.4 4,-3.1 -37,-0.3 5,-0.6 0.910 111.1 48.7 -61.1 -43.1 50.5 55.1 63.0 243 243 A L H X5S+ 0 0 3 -4,-2.5 4,-1.8 3,-0.2 -2,-0.2 0.901 107.4 54.3 -65.2 -41.5 53.7 56.7 61.8 244 244 A I H <5S+ 0 0 1 -4,-2.4 14,-2.8 -5,-0.2 15,-0.4 0.925 119.2 34.7 -58.6 -43.1 51.9 59.7 60.2 245 245 A S H <5S+ 0 0 4 -4,-2.0 14,-2.1 12,-0.2 -2,-0.2 0.960 134.8 20.2 -76.9 -53.5 50.2 60.4 63.5 246 246 A Q H <5S- 0 0 94 -4,-3.1 11,-0.4 -5,-0.2 -3,-0.2 0.679 94.4-145.6 -93.5 -21.9 52.7 59.5 66.1 247 247 A G << + 0 0 11 -4,-1.8 2,-0.2 -5,-0.6 9,-0.2 -0.083 31.3 145.2 79.3 175.7 56.0 59.6 64.2 248 248 A G E -L 255 0E 34 7,-2.4 7,-2.9 -5,-0.1 2,-0.5 -0.779 50.6 -77.1 140.8 175.1 59.0 57.4 64.7 249 249 A T E +L 254 0E 93 5,-0.2 2,-0.4 -2,-0.2 5,-0.2 -0.960 42.9 178.9-115.1 121.1 61.9 55.7 62.8 250 250 A H E > S-L 253 0E 19 3,-2.5 3,-2.0 -2,-0.5 -2,-0.0 -0.986 70.2 -14.4-127.3 122.8 61.0 52.5 61.0 251 251 A Y T 3 S- 0 0 114 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.866 130.9 -51.7 52.7 39.9 63.5 50.5 59.0 252 252 A G T 3 S+ 0 0 67 1,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.389 113.9 116.4 82.8 -4.1 65.8 53.4 59.1 253 253 A V E < -L 250 0E 38 -3,-2.0 -3,-2.5 59,-0.1 2,-0.4 -0.881 55.0-145.3-103.7 124.4 63.3 56.0 57.8 254 254 A S E -L 249 0E 71 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.731 13.2-168.9 -92.9 133.0 62.4 58.8 60.2 255 255 A V E -L 248 0E 8 -7,-2.9 -7,-2.4 -2,-0.4 2,-0.7 -0.969 16.6-140.9-122.6 131.7 58.8 60.2 60.2 256 256 A V - 0 0 85 -2,-0.4 -9,-0.2 -9,-0.2 53,-0.1 -0.822 29.2-126.8 -91.1 118.5 57.7 63.4 62.0 257 257 A G - 0 0 31 -2,-0.7 -12,-0.2 -11,-0.4 -11,-0.2 -0.368 22.7-171.9 -67.5 142.4 54.3 62.8 63.5 258 258 A I - 0 0 25 -14,-2.8 4,-0.4 1,-0.2 -13,-0.2 0.380 45.5-105.0-114.2 0.6 51.5 65.3 62.7 259 259 A G > - 0 0 26 -14,-2.1 4,-1.7 -15,-0.4 -1,-0.2 0.010 28.2 -80.1 96.8 158.8 48.8 64.1 65.1 260 260 A R H > S+ 0 0 84 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.836 119.7 56.9 -66.7 -38.8 45.5 62.1 65.0 261 261 A D H > S+ 0 0 119 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.940 111.1 42.9 -61.6 -46.3 43.3 64.9 63.9 262 262 A K H > S+ 0 0 73 -4,-0.4 4,-2.7 2,-0.2 5,-0.2 0.871 110.9 56.1 -68.1 -36.0 45.3 65.6 60.7 263 263 A L H X S+ 0 0 0 -4,-1.7 4,-2.6 1,-0.2 5,-0.3 0.949 109.8 46.9 -58.5 -47.5 45.7 61.8 60.1 264 264 A G H X S+ 0 0 3 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.903 112.0 49.3 -61.4 -43.0 41.9 61.6 60.1 265 265 A K H X S+ 0 0 109 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.913 112.7 47.7 -63.9 -42.8 41.4 64.6 57.8 266 266 A I H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.937 116.5 41.7 -65.1 -48.0 43.9 63.3 55.3 267 267 A F H X S+ 0 0 1 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.836 112.0 54.1 -71.8 -31.4 42.5 59.7 55.2 268 268 A Y H X S+ 0 0 32 -4,-2.4 4,-2.4 -5,-0.3 -1,-0.2 0.921 111.2 46.7 -67.5 -40.9 38.9 60.8 55.2 269 269 A R H X>S+ 0 0 76 -4,-1.9 4,-2.1 -5,-0.2 5,-0.6 0.912 112.4 49.6 -66.4 -41.4 39.5 63.1 52.2 270 270 A A H X>S+ 0 0 1 -4,-2.0 5,-2.4 1,-0.2 4,-1.5 0.937 112.9 48.2 -61.9 -44.8 41.5 60.3 50.4 271 271 A L H <5S+ 0 0 1 -4,-2.5 -118,-0.3 1,-0.2 -2,-0.2 0.891 120.0 35.3 -62.1 -43.9 38.6 57.9 51.0 272 272 A T H <5S+ 0 0 42 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.636 130.2 26.0 -90.0 -14.6 35.8 60.2 49.9 273 273 A Q H <5S+ 0 0 118 -4,-2.1 -3,-0.2 -5,-0.2 -2,-0.2 0.729 128.2 20.4-119.3 -30.6 37.5 62.0 47.0 274 274 A Y T < - 0 0 61 -2,-0.1 3,-1.5 -122,-0.0 -120,-0.1 -0.770 40.6 -89.1-127.4 172.9 38.2 53.9 43.8 277 277 A P T 3 S+ 0 0 61 0, 0.0 -121,-2.6 0, 0.0 -123,-0.1 0.800 125.0 38.6 -56.1 -30.6 37.1 50.3 44.0 278 278 A T T 3 S+ 0 0 97 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.231 80.3 142.5-107.6 15.1 40.3 48.9 42.6 279 279 A S < - 0 0 5 -3,-1.5 -115,-0.2 -126,-0.1 2,-0.2 -0.259 32.7-158.6 -57.2 137.5 42.9 51.2 44.2 280 280 A N > - 0 0 62 -119,-0.1 4,-1.9 -120,-0.1 3,-0.2 -0.491 37.1 -85.9-107.3-178.4 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,-0.1 0.893 126.9 52.3 -56.3 -44.4 48.7 50.5 47.9 282 282 A S H > S+ 0 0 53 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.879 110.8 48.1 -61.3 -37.9 50.7 52.7 45.4 283 283 A Q H > S+ 0 0 92 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.825 107.2 56.1 -73.3 -29.6 47.4 54.6 44.5 284 284 A L H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 5,-0.2 0.914 106.3 51.4 -66.2 -41.3 46.6 55.0 48.2 285 285 A R H X S+ 0 0 39 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.948 111.4 47.0 -59.1 -47.4 49.9 56.7 48.7 286 286 A A H X S+ 0 0 59 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.900 112.8 49.7 -60.4 -42.1 49.2 59.0 45.8 287 287 A A H X S+ 0 0 7 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.884 111.9 47.8 -65.0 -40.1 45.7 59.7 47.2 288 288 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.897 112.3 48.8 -68.7 -41.1 47.0 60.5 50.6 289 289 A V H X S+ 0 0 26 -4,-2.6 4,-1.9 -5,-0.2 -2,-0.2 0.911 113.0 47.6 -64.9 -42.5 49.7 62.8 49.3 290 290 A Q H X S+ 0 0 87 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.891 111.6 51.0 -66.2 -38.8 47.2 64.6 47.1 291 291 A S H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.924 110.9 47.2 -64.8 -44.3 44.8 64.9 50.1 292 292 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 5,-0.5 0.857 111.6 53.2 -65.1 -33.4 47.5 66.4 52.3 293 293 A T H X S+ 0 0 37 -4,-1.9 4,-1.8 3,-0.2 -2,-0.2 0.924 107.6 49.5 -66.9 -44.6 48.4 68.7 49.5 294 294 A D H < S+ 0 0 65 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.908 120.2 37.3 -59.3 -43.7 44.8 70.0 49.1 295 295 A L H < S+ 0 0 73 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.819 135.0 13.0 -81.1 -34.5 44.6 70.6 52.9 296 296 A Y H < S- 0 0 62 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.504 106.7 -95.9-125.5 -6.1 48.0 71.9 53.9 297 297 A G >< - 0 0 30 -4,-1.8 3,-1.6 -5,-0.5 6,-0.4 0.075 33.3 -89.7 101.7 146.4 50.0 72.8 50.7 298 298 A S T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -5,-0.1 -5,-0.1 0.730 125.3 46.3 -63.6 -24.6 52.5 70.9 48.6 299 299 A T T 3 S+ 0 0 140 -3,-0.1 -1,-0.3 -6,-0.1 -2,-0.1 0.121 89.8 122.2-105.4 20.9 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 -0.356 72.7-122.3 -82.2 162.1 53.9 71.5 54.1 301 301 A Q H > S+ 0 0 100 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.844 112.5 62.4 -68.4 -33.7 55.3 69.3 56.8 302 302 A E H > S+ 0 0 25 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.917 105.0 44.0 -57.9 -47.7 52.1 67.3 56.6 303 303 A V H > S+ 0 0 3 -6,-0.4 4,-2.1 -11,-0.2 -1,-0.2 0.908 112.8 53.2 -65.1 -41.2 52.8 66.3 53.0 304 304 A A H X S+ 0 0 40 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.913 109.0 49.2 -59.9 -43.5 56.4 65.5 53.9 305 305 A S H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.843 108.1 53.0 -66.1 -35.9 55.3 63.2 56.7 306 306 A V H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.933 111.5 46.5 -65.6 -44.2 52.9 61.3 54.6 307 307 A K H X S+ 0 0 91 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.913 112.6 49.9 -63.0 -43.8 55.6 60.6 52.0 308 308 A Q H X S+ 0 0 75 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.893 108.7 52.8 -62.4 -41.3 58.1 59.6 54.8 309 309 A A H X S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.915 111.5 44.4 -62.6 -45.6 55.5 57.2 56.3 310 310 A F H <>S+ 0 0 0 -4,-2.0 5,-2.6 1,-0.2 -1,-0.2 0.851 111.9 53.6 -69.7 -31.3 54.9 55.4 53.1 311 311 A D H ><5S+ 0 0 71 -4,-2.0 3,-1.4 1,-0.2 -2,-0.2 0.912 104.7 57.0 -65.9 -40.0 58.6 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 0.837 110.2 42.0 -59.5 -37.1 59.1 53.7 55.7 313 313 A V T 3<5S- 0 0 0 -4,-1.3 -96,-3.2 2,-0.1 -1,-0.3 0.287 118.7-109.5 -95.3 10.4 56.8 50.8 54.9 314 314 A G T < 5 + 0 0 28 -3,-1.4 2,-0.7 -98,-0.2 -3,-0.2 0.705 68.5 142.6 73.9 22.4 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 -0.862 360.0 360.0-101.5 113.3 55.1 51.7 49.4 316 316 A K 0 0 191 -2,-0.7 -1,-0.2 -5,-0.1 -5,-0.1 0.774 360.0 360.0-103.7 360.0 56.2 53.7 46.4 317 ! 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 E 0 0 92 0, 0.0 -203,-0.1 0, 0.0 -206,-0.0 0.000 360.0 360.0 360.0 360.0 35.5 40.8 59.8