==== 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 11-DEC-01 1KL6 . 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) . 12789.0 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 . 29 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 33.1 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 2 0 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 86 0, 0.0 2,-0.5 0, 0.0 28,-0.0 0.000 360.0 360.0 360.0 170.9 8.2 52.0 65.5 2 2 A T + 0 0 134 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.816 360.0 106.5 -95.0 125.8 6.2 55.2 66.3 3 3 A G - 0 0 37 -2,-0.5 2,-0.5 23,-0.0 22,-0.2 -0.906 66.4 -53.9-168.9-162.9 6.5 56.4 69.9 4 4 A T E -A 24 0A 96 20,-2.5 20,-3.3 -2,-0.3 2,-0.2 -0.849 48.4-124.4-101.5 129.0 7.9 58.8 72.5 5 5 A S E +A 23 0A 70 -2,-0.5 2,-0.3 18,-0.2 18,-0.2 -0.490 45.3 151.2 -71.6 134.5 11.6 59.4 72.7 6 6 A T E -A 22 0A 52 16,-2.7 16,-2.4 -2,-0.2 2,-0.4 -0.865 40.8-106.8-150.4-177.4 13.1 58.8 76.1 7 7 A V E -A 21 0A 77 -2,-0.3 14,-0.2 14,-0.2 2,-0.2 -0.982 28.7-174.5-126.8 127.3 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,-0.4 -0.485 16.8-129.2-107.7-179.7 17.0 54.4 79.5 9 9 A V E +Ab 19 61A 27 51,-1.7 53,-3.1 10,-0.2 2,-0.3 -0.987 33.0 148.4-134.2 143.4 19.8 53.1 81.6 10 10 A G E -Ab 18 62A 0 8,-2.3 8,-2.4 -2,-0.4 2,-0.4 -0.908 39.3-105.4-156.7-175.0 21.8 49.9 81.3 11 11 A R E -A 17 0A 107 51,-2.1 60,-0.2 -2,-0.3 6,-0.2 -0.986 31.3-139.2-127.0 133.3 25.1 48.1 81.8 12 12 A G > - 0 0 4 4,-2.9 3,-2.1 -2,-0.4 56,-0.2 -0.123 37.4 -84.3 -82.9-177.6 27.5 47.2 78.9 13 13 A V T 3 S+ 0 0 31 55,-0.5 55,-0.1 1,-0.3 122,-0.1 0.842 128.9 50.3 -55.0 -38.3 29.5 44.1 78.3 14 14 A L T 3 S- 0 0 87 54,-0.1 -1,-0.3 121,-0.1 -2,-0.0 0.317 122.1-104.7 -86.5 9.1 32.4 45.3 80.5 15 15 A G S < S+ 0 0 44 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.554 73.9 140.8 82.4 8.5 30.0 46.1 83.3 16 16 A D - 0 0 59 1,-0.0 -4,-2.9 -5,-0.0 2,-0.3 -0.631 49.1-126.4 -87.2 142.8 30.0 49.9 82.9 17 17 A Q E +A 11 0A 128 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.695 36.6 163.3 -89.8 137.8 26.7 51.8 83.3 18 18 A K E -A 10 0A 15 -8,-2.4 -8,-2.3 -2,-0.3 2,-0.3 -0.990 36.2-115.4-151.3 156.6 25.5 54.1 80.5 19 19 A N E -A 9 0A 107 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.746 31.9-166.7 -93.2 141.0 22.4 56.0 79.4 20 20 A I E -A 8 0A 3 -12,-1.9 -12,-3.1 -2,-0.3 2,-0.5 -0.971 23.7-114.2-131.1 146.4 20.9 55.0 76.1 21 21 A N E +A 7 0A 40 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.663 44.1 170.2 -81.3 123.1 18.3 56.6 73.8 22 22 A T E -A 6 0A 1 -16,-2.4 -16,-2.7 -2,-0.5 2,-0.4 -0.716 28.7-127.1-126.1 175.9 15.1 54.5 73.6 23 23 A T E -AC 5 29A 0 6,-1.9 6,-3.1 -18,-0.2 2,-0.5 -0.995 18.4-142.4-129.5 132.2 11.6 54.9 72.2 24 24 A Y E +AC 4 28A 102 -20,-3.3 -20,-2.5 -2,-0.4 4,-0.2 -0.836 39.9 136.7-102.9 128.1 8.4 54.2 74.3 25 25 A S S S- 0 0 46 2,-2.8 2,-2.6 -2,-0.5 -2,-0.0 -0.522 94.2 -49.6-165.7 83.3 5.3 52.6 72.8 26 26 A T S S+ 0 0 114 -2,-0.1 2,-0.2 32,-0.0 -2,-0.1 -0.376 140.3 37.5 76.9 -58.0 3.8 50.0 75.2 27 27 A Y S S- 0 0 115 -2,-2.6 -2,-2.8 -4,-0.0 2,-0.6 -0.678 94.0-112.5-111.1 167.6 7.4 48.6 75.5 28 28 A Y E -CD 24 57A 54 29,-3.2 29,-2.8 -2,-0.2 2,-0.3 -0.928 39.0-160.6-102.1 124.6 10.7 50.5 75.5 29 29 A Y E -CD 23 56A 46 -6,-3.1 2,-2.1 -2,-0.6 -6,-1.9 -0.768 29.2-114.1-108.8 153.3 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 -0.590 71.6 129.6 -82.5 78.8 16.3 50.2 71.4 31 31 A Q E -E 40 0B 9 -2,-2.1 2,-0.7 9,-0.2 9,-0.2 -0.960 44.3-159.0-138.2 114.9 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 -0.867 12.5 177.6-100.1 107.9 17.4 56.2 69.0 33 33 A N T 3 + 0 0 60 -2,-0.7 -1,-0.1 -11,-0.2 5,-0.1 0.424 67.7 79.3 -89.7 1.1 15.5 58.9 67.2 34 34 A T T 3 S+ 0 0 86 1,-0.1 2,-0.5 5,-0.1 -1,-0.2 0.585 85.1 63.9 -85.2 -9.8 18.0 61.6 68.1 35 35 A R S X S- 0 0 47 -3,-0.5 3,-2.4 4,-0.1 -1,-0.1 -0.922 111.2 -65.8-123.4 111.0 20.5 60.6 65.3 36 36 A G T 3 S- 0 0 30 -2,-0.5 62,-0.1 1,-0.3 3,-0.1 -0.221 112.6 -18.6 54.2-135.9 19.6 60.9 61.7 37 37 A N T 3 S- 0 0 108 60,-1.6 -1,-0.3 1,-0.3 62,-0.2 0.284 119.7 -85.0 -85.4 11.0 16.8 58.5 60.6 38 38 A G < - 0 0 1 -3,-2.4 62,-2.5 60,-0.1 2,-0.5 -0.102 27.5-104.7 108.5 156.1 17.5 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 -0.993 36.0-170.0-121.2 122.9 19.7 53.8 65.3 40 40 A F E -Ef 31 101B 22 60,-3.2 62,-2.3 -2,-0.5 2,-0.5 -0.955 7.4-163.4-119.9 133.2 17.9 50.5 65.7 41 41 A T E - f 0 102B 0 -11,-2.1 14,-2.6 -2,-0.4 -11,-0.3 -0.964 11.7-164.5-120.6 130.2 19.2 47.4 67.7 42 42 A Y E -Gf 54 103B 29 60,-3.5 62,-2.5 -2,-0.5 2,-0.6 -0.778 20.8-126.7-114.8 157.0 17.7 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 -0.894 15.6-173.2-101.4 117.1 17.8 40.6 69.0 44 44 A A > - 0 0 4 60,-2.6 3,-2.3 -2,-0.6 5,-0.3 0.513 29.2-142.1 -86.3 -7.1 18.9 37.8 66.7 45 45 A K T 3 - 0 0 105 59,-0.3 61,-0.1 1,-0.3 60,-0.1 0.787 61.5 -60.0 51.0 38.6 18.1 35.3 69.5 46 46 A Y T 3 S+ 0 0 108 59,-2.7 -1,-0.3 1,-0.3 60,-0.2 0.557 114.3 112.7 69.4 9.8 21.0 33.0 68.8 47 47 A R S < S- 0 0 178 -3,-2.3 60,-2.3 58,-0.3 -1,-0.3 -0.483 71.0-130.3-102.4 177.3 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 0.344 71.4 111.4-110.4 4.1 21.2 33.4 61.9 49 49 A T S S- 0 0 100 -5,-0.3 -2,-0.2 2,-0.0 58,-0.1 -0.660 70.7 -98.2 -79.7 129.7 18.0 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 -0.821 80.6 -6.0-113.3 153.4 18.4 38.7 60.2 51 51 A P S S- 0 0 46 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.989 79.0-166.2 -85.3 -13.0 17.7 41.2 61.5 52 52 A G - 0 0 35 -8,-0.1 2,-0.4 -10,-0.1 -8,-0.2 -0.793 46.9 -26.2 103.5-149.8 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 -0.861 65.8-105.7-108.8 136.5 13.2 41.5 66.4 54 54 A L E -G 42 0B 34 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.3 -0.353 54.1 -97.4 -55.5 130.7 13.6 45.1 67.4 55 55 A W - 0 0 10 -14,-2.6 -25,-2.0 -25,-0.3 2,-0.4 -0.364 47.8-172.0 -60.9 116.9 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 -0.918 6.1-177.2-114.5 136.1 11.9 45.5 73.4 57 57 A D E -D 28 0A 22 -29,-2.8 -29,-3.2 -2,-0.4 5,-0.1 -0.989 23.1-143.2-133.4 141.4 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 0.832 94.5 22.1 -74.4 -33.4 9.4 46.3 79.7 59 59 A D S S- 0 0 88 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.356 95.9-114.2-121.2 8.2 10.9 48.9 82.1 60 60 A N S S+ 0 0 18 1,-0.2 -51,-1.7 -32,-0.2 2,-0.5 0.704 82.2 115.8 67.3 19.8 13.6 50.9 80.2 61 61 A Q E -b 9 0A 99 -53,-0.2 2,-0.4 -51,-0.0 -2,-0.3 -0.989 45.7-170.0-121.8 123.2 16.3 49.4 82.5 62 62 A F E +b 10 0A 0 -53,-3.1 -51,-2.1 -2,-0.5 9,-0.1 -0.534 40.7 123.8-116.4 67.7 18.9 47.1 80.8 63 63 A F + 0 0 68 -2,-0.4 2,-0.2 -53,-0.2 -1,-0.1 0.355 39.7 111.5-105.2 3.8 20.9 45.4 83.6 64 64 A A S >> S- 0 0 50 -3,-0.2 3,-1.2 1,-0.1 4,-1.1 -0.502 75.8-122.4 -77.9 148.2 20.3 41.8 82.6 65 65 A S G >4 S+ 0 0 116 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.888 115.0 56.8 -56.5 -38.2 23.3 39.8 81.3 66 66 A Y G 34 S+ 0 0 67 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.766 103.8 55.5 -64.3 -25.4 21.4 39.2 78.1 67 67 A D G X> S+ 0 0 15 -3,-1.2 4,-2.2 1,-0.2 3,-0.9 0.785 84.0 85.5 -77.7 -30.2 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 0.858 113.9 49.5 -60.3 -35.2 25.6 43.3 74.1 70 70 A A H <> S+ 0 0 0 -3,-0.9 4,-2.5 -4,-0.4 5,-0.3 0.899 107.3 53.9 -70.5 -42.6 22.5 45.2 73.0 71 71 A V H X S+ 0 0 0 -4,-2.2 4,-2.7 -60,-0.2 5,-0.2 0.943 114.5 40.9 -57.0 -49.5 23.3 48.2 75.2 72 72 A D H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 5,-0.3 0.873 113.0 52.0 -69.5 -39.1 26.8 48.5 73.8 73 73 A A H X S+ 0 0 0 -4,-2.1 4,-1.3 -5,-0.2 -1,-0.2 0.930 115.7 43.3 -62.4 -42.5 25.9 47.9 70.2 74 74 A H H X S+ 0 0 3 -4,-2.5 4,-1.4 2,-0.2 -2,-0.2 0.947 118.2 43.7 -66.7 -50.4 23.3 50.6 70.5 75 75 A Y H X S+ 0 0 94 -4,-2.7 4,-1.9 -5,-0.3 -2,-0.2 0.926 114.5 46.8 -64.3 -48.1 25.4 53.1 72.4 76 76 A Y H X S+ 0 0 12 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.778 106.6 57.8 -69.3 -25.9 28.6 52.7 70.4 77 77 A A H X S+ 0 0 0 -4,-1.3 4,-2.3 -5,-0.3 -1,-0.2 0.902 107.6 50.3 -67.8 -37.5 26.8 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 0.919 109.4 49.2 -64.3 -44.0 25.6 56.4 68.5 79 79 A V H X S+ 0 0 15 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.911 111.5 49.5 -61.8 -42.7 29.1 57.4 69.4 80 80 A T H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 5,-0.2 0.899 109.3 51.7 -64.7 -40.4 30.4 56.5 65.9 81 81 A Y H X S+ 0 0 13 -4,-2.3 4,-2.2 1,-0.2 11,-0.3 0.932 110.0 50.2 -60.9 -44.1 27.6 58.4 64.3 82 82 A D H X S+ 0 0 38 -4,-2.4 4,-3.1 2,-0.2 5,-0.4 0.888 107.9 53.8 -61.2 -40.7 28.5 61.5 66.4 83 83 A Y H X>S+ 0 0 11 -4,-2.2 4,-2.7 1,-0.2 5,-0.7 0.964 111.3 43.4 -58.5 -54.8 32.2 61.1 65.4 84 84 A Y H X5S+ 0 0 6 -4,-2.2 6,-2.6 3,-0.2 4,-0.8 0.858 118.6 45.5 -61.7 -35.1 31.4 61.2 61.7 85 85 A K H X5S+ 0 0 87 -4,-2.2 4,-0.8 4,-0.3 -2,-0.2 0.949 120.9 35.2 -74.2 -49.0 28.9 64.0 62.0 86 86 A N H <5S+ 0 0 88 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.847 128.2 33.1 -75.5 -36.1 31.0 66.3 64.3 87 87 A V H <5S+ 0 0 61 -4,-2.7 -3,-0.2 -5,-0.4 -2,-0.1 0.866 135.5 19.1 -89.5 -40.6 34.5 65.6 63.0 88 88 A H H < - 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0 0 26 -5,-1.8 -1,-0.3 -6,-0.1 -2,-0.1 -0.629 61.1 -99.4 -87.8 147.8 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 -0.345 29.6-175.9 -65.9 141.7 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 0.110 71.4 46.4-122.1 17.1 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 -0.967 83.1-119.0-157.4 144.5 56.7 46.5 55.4 217 217 A Y G > S+ 0 0 64 96,-3.3 3,-1.6 -2,-0.3 97,-0.1 0.782 110.3 65.3 -57.0 -31.2 55.6 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 0.703 102.1 50.2 -66.4 -18.5 58.4 43.4 51.2 219 219 A K G < S+ 0 0 120 -3,-1.9 -1,-0.3 2,-0.1 -2,-0.2 0.204 82.0 138.5-104.4 15.3 56.8 41.1 53.8 220 220 A R < - 0 0 99 -3,-1.6 2,-0.4 1,-0.1 9,-0.1 -0.266 58.3-113.0 -63.6 145.5 53.3 41.3 52.2 221 221 A Y - 0 0 65 8,-0.2 -1,-0.1 1,-0.1 12,-0.1 -0.650 30.4-178.5 -79.9 131.4 51.3 38.1 52.0 222 222 A T + 0 0 110 -2,-0.4 -1,-0.1 -63,-0.0 7,-0.1 0.319 45.5 104.5-114.3 6.6 50.8 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 0.060 76.9-112.2 -76.9-169.4 48.6 33.8 49.0 224 224 A T S >> S+ 0 0 133 4,-0.1 4,-0.6 3,-0.1 3,-0.5 0.551 76.5 108.9-103.7 -11.4 44.9 33.2 48.4 225 225 A Q H >> S+ 0 0 141 1,-0.2 4,-2.3 2,-0.2 3,-0.9 -0.265 80.3 19.3 -66.2 153.9 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,-0.4 0.899 137.0 -60.0 53.3 45.8 41.7 35.5 53.7 227 227 A N H <4 S- 0 0 86 -3,-0.5 -68,-2.4 1,-0.2 -1,-0.3 0.842 114.0 -36.0 52.2 38.5 40.7 36.9 50.3 228 228 A G H << S- 0 0 4 -3,-0.9 -1,-0.2 -4,-0.6 -2,-0.2 0.760 114.2 -58.9 87.7 25.7 44.3 37.6 49.5 229 229 A G H >X S+ 0 0 0 -4,-2.3 4,-3.1 -5,-0.1 3,-0.7 0.863 77.1 160.3 72.4 39.9 45.3 38.5 53.0 230 230 A V T 3< S+ 0 0 0 -4,-2.5 4,-0.4 1,-0.3 -64,-0.1 0.854 81.2 40.4 -61.9 -34.4 43.0 41.5 53.6 231 231 A H T 34 S+ 0 0 40 -5,-0.4 -1,-0.3 2,-0.1 -5,-0.1 0.520 120.9 46.6 -90.3 -5.0 43.3 41.2 57.4 232 232 A I T X4 S+ 0 0 43 -3,-0.7 3,-1.6 -6,-0.2 -2,-0.2 0.867 111.9 42.8 -98.6 -56.0 47.0 40.5 57.1 233 233 A N T >X S+ 0 0 6 -4,-3.1 3,-1.3 1,-0.3 4,-0.8 0.595 94.1 82.0 -70.5 -9.7 48.4 43.1 54.6 234 234 A S H 3> S+ 0 0 0 -5,-0.4 4,-3.0 -4,-0.4 3,-0.3 0.795 78.2 73.3 -63.6 -24.6 46.3 45.8 56.3 235 235 A G H <> S+ 0 0 2 -3,-1.6 4,-2.3 1,-0.2 -1,-0.3 0.829 88.8 57.6 -58.3 -33.2 49.1 45.8 58.8 236 236 A I H <> S+ 0 0 0 -3,-1.3 4,-1.4 -4,-0.2 -1,-0.2 0.910 113.0 38.6 -64.6 -42.9 51.3 47.6 56.2 237 237 A I H X S+ 0 0 0 -4,-0.8 4,-2.5 -3,-0.3 -2,-0.2 0.871 112.9 56.1 -75.8 -38.2 48.8 50.4 55.9 238 238 A N H X S+ 0 0 1 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.905 107.6 49.7 -59.8 -41.5 48.0 50.5 59.6 239 239 A K H X S+ 0 0 22 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.905 109.8 50.9 -63.8 -41.3 51.7 51.0 60.4 240 240 A A H X S+ 0 0 0 -4,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.921 110.8 48.5 -62.3 -43.2 51.9 53.8 57.9 241 241 A A H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.909 110.6 51.3 -63.3 -42.5 48.9 55.5 59.5 242 242 A Y H X>S+ 0 0 55 -4,-2.4 4,-3.2 -37,-0.2 5,-0.5 0.912 111.1 48.1 -60.5 -44.1 50.4 55.1 63.0 243 243 A L H X5S+ 0 0 4 -4,-2.4 4,-2.2 3,-0.2 -2,-0.2 0.912 107.7 54.4 -64.6 -43.3 53.7 56.7 61.8 244 244 A I H <5S+ 0 0 1 -4,-2.5 14,-2.7 -5,-0.2 15,-0.4 0.920 119.3 34.7 -56.9 -43.0 51.9 59.6 60.2 245 245 A S H <5S+ 0 0 4 -4,-2.0 14,-2.0 12,-0.3 -2,-0.2 0.958 134.4 21.1 -76.9 -53.6 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 0.660 94.2-145.6 -93.4 -20.0 52.7 59.4 66.1 247 247 A G << + 0 0 11 -4,-2.2 9,-0.2 -5,-0.5 2,-0.2 -0.099 32.3 142.6 77.8 177.4 55.9 59.6 64.1 248 248 A G E -L 255 0E 35 7,-2.6 7,-2.8 -4,-0.1 2,-0.5 -0.739 51.6 -74.9 136.9 174.7 59.0 57.4 64.7 249 249 A T E +L 254 0E 95 5,-0.2 2,-0.4 -2,-0.2 5,-0.2 -0.950 42.4 179.0-113.8 122.6 61.8 55.6 62.8 250 250 A H E > S-L 253 0E 18 3,-2.5 3,-2.1 -2,-0.5 -2,-0.0 -0.989 70.6 -15.0-127.3 124.3 60.8 52.4 61.0 251 251 A Y T 3 S- 0 0 110 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.864 130.7 -50.8 50.5 41.2 63.4 50.4 59.0 252 252 A G T 3 S+ 0 0 68 1,-0.2 2,-0.5 -3,-0.0 -1,-0.3 0.424 114.0 116.8 81.8 -2.2 65.8 53.3 59.1 253 253 A V E < -L 250 0E 36 -3,-2.1 -3,-2.5 59,-0.1 2,-0.4 -0.891 54.8-146.0-104.8 124.8 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 -0.739 13.6-169.6 -93.6 133.4 62.3 58.7 60.2 255 255 A V E -L 248 0E 8 -7,-2.8 -7,-2.6 -2,-0.4 2,-0.6 -0.977 16.6-141.5-124.8 129.4 58.8 60.2 60.2 256 256 A V - 0 0 84 -2,-0.4 -9,-0.3 -9,-0.2 53,-0.1 -0.794 28.8-127.5 -88.4 121.1 57.7 63.3 62.0 257 257 A G - 0 0 30 -2,-0.6 -12,-0.3 -11,-0.4 -11,-0.2 -0.378 21.6-170.9 -70.0 145.5 54.2 62.8 63.5 258 258 A I - 0 0 24 -14,-2.7 4,-0.4 1,-0.2 -13,-0.2 0.356 46.2-105.9-116.0 2.2 51.4 65.3 62.7 259 259 A G > - 0 0 26 -14,-2.0 4,-1.6 -15,-0.4 -1,-0.2 0.008 28.8 -78.6 95.1 160.7 48.8 64.0 65.1 260 260 A R H > S+ 0 0 85 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.837 120.0 57.5 -67.1 -38.8 45.5 62.1 65.0 261 261 A D H > S+ 0 0 125 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.946 110.7 42.4 -60.7 -48.5 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 0.860 110.8 57.1 -67.1 -34.7 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,-0.3 0.945 109.0 46.9 -59.4 -46.8 45.6 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 0.908 112.3 48.8 -61.7 -43.8 41.8 61.6 60.1 265 265 A K H X S+ 0 0 112 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.912 112.9 47.9 -63.8 -42.8 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 0.940 116.7 40.9 -64.5 -49.1 43.9 63.2 55.3 267 267 A F H X S+ 0 0 1 -4,-2.5 4,-2.7 -5,-0.2 -2,-0.2 0.849 112.3 54.3 -70.7 -33.2 42.5 59.7 55.1 268 268 A Y H X S+ 0 0 30 -4,-2.4 4,-2.5 -5,-0.3 5,-0.2 0.923 111.1 46.4 -66.2 -41.7 38.8 60.8 55.1 269 269 A R H X>S+ 0 0 77 -4,-1.9 4,-2.4 -5,-0.2 5,-0.6 0.914 112.8 49.5 -65.5 -41.9 39.5 63.0 52.1 270 270 A A H X>S+ 0 0 1 -4,-2.0 5,-2.5 1,-0.2 4,-1.6 0.935 113.1 47.8 -61.3 -45.6 41.4 60.3 50.4 271 271 A L H <5S+ 0 0 1 -4,-2.7 -118,-0.3 1,-0.2 -2,-0.2 0.899 120.7 34.8 -61.7 -45.3 38.6 57.8 51.0 272 272 A T H <5S+ 0 0 42 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.674 130.5 26.5 -88.2 -17.9 35.8 60.1 49.9 273 273 A Q H <5S+ 0 0 119 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.733 128.5 20.3-116.5 -29.6 37.5 62.0 47.0 274 274 A Y T < - 0 0 61 -2,-0.1 3,-1.6 -122,-0.1 -120,-0.1 -0.770 40.9 -88.7-127.6 172.9 38.2 53.9 43.8 277 277 A P T 3 S+ 0 0 63 0, 0.0 -121,-2.6 0, 0.0 -123,-0.1 0.816 125.1 38.3 -53.8 -34.3 37.0 50.2 44.0 278 278 A T T 3 S+ 0 0 96 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.213 80.5 142.7-105.8 16.1 40.3 48.9 42.6 279 279 A S < - 0 0 4 -3,-1.6 -115,-0.2 -126,-0.1 2,-0.2 -0.272 32.6-159.0 -57.8 136.7 42.8 51.2 44.2 280 280 A N > - 0 0 61 -119,-0.1 4,-1.9 -120,-0.1 5,-0.2 -0.484 37.0 -86.2-106.9-177.6 46.1 49.5 45.3 281 281 A F H > S+ 0 0 1 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.890 126.7 52.3 -56.7 -44.1 48.7 50.5 47.9 282 282 A S H > S+ 0 0 52 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.890 111.0 47.3 -61.4 -39.6 50.6 52.7 45.4 283 283 A Q H > S+ 0 0 89 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.826 107.6 56.8 -71.9 -30.1 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 -2,-0.2 0.913 106.1 50.8 -65.5 -41.4 46.6 54.9 48.2 285 285 A R H X S+ 0 0 39 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.942 111.5 47.3 -59.6 -47.9 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 0.901 112.9 49.2 -60.0 -43.0 49.2 59.0 45.8 287 287 A A H X S+ 0 0 7 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.890 111.9 48.0 -64.9 -40.6 45.7 59.7 47.1 288 288 A A H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.896 112.3 49.0 -67.8 -40.8 47.0 60.4 50.6 289 289 A V H X S+ 0 0 25 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.920 112.8 47.6 -64.5 -43.6 49.7 62.7 49.3 290 290 A Q H X S+ 0 0 85 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.891 111.6 50.9 -64.9 -39.7 47.2 64.6 47.1 291 291 A S H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.926 111.0 46.9 -63.8 -45.8 44.8 64.9 50.1 292 292 A A H X S+ 0 0 0 -4,-2.5 4,-3.0 1,-0.2 5,-0.5 0.861 112.0 53.0 -64.1 -35.0 47.4 66.3 52.3 293 293 A T H X S+ 0 0 36 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.928 107.9 49.4 -65.6 -45.3 48.4 68.7 49.5 294 294 A D H < S+ 0 0 64 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.898 120.2 37.5 -59.3 -42.5 44.8 69.9 49.1 295 295 A L H < S+ 0 0 70 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.846 135.1 12.7 -81.2 -37.2 44.5 70.5 52.9 296 296 A Y H < S- 0 0 63 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.481 106.8 -96.1-123.9 -3.7 48.0 71.8 53.8 297 297 A G >< - 0 0 30 -4,-2.0 3,-1.7 -5,-0.5 6,-0.4 0.139 33.8 -88.8 99.3 144.6 49.9 72.7 50.7 298 298 A S T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -5,-0.1 -5,-0.1 0.711 125.4 45.6 -60.9 -23.9 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 0.115 89.5 121.6-107.7 21.7 55.5 72.1 50.7 300 300 A S S <> S- 0 0 19 -3,-1.7 4,-1.7 1,-0.1 5,-0.1 -0.371 73.5-120.7 -83.1 161.9 53.9 71.4 54.1 301 301 A Q H > S+ 0 0 98 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.846 113.0 62.8 -66.9 -33.7 55.2 69.2 56.9 302 302 A E H > S+ 0 0 25 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.929 104.6 43.7 -57.3 -50.1 52.0 67.2 56.5 303 303 A V H > S+ 0 0 4 -6,-0.4 4,-2.1 -11,-0.2 -1,-0.2 0.896 112.7 54.2 -63.3 -39.3 52.7 66.2 53.0 304 304 A A H X S+ 0 0 41 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.923 108.4 48.4 -60.5 -45.2 56.3 65.5 53.9 305 305 A S H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.841 108.4 53.4 -65.3 -36.5 55.3 63.1 56.7 306 306 A V H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.931 111.2 47.0 -64.5 -44.1 52.8 61.2 54.5 307 307 A K H X S+ 0 0 89 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.919 112.8 48.7 -62.7 -45.1 55.6 60.6 52.0 308 308 A Q H X S+ 0 0 76 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.888 108.6 54.0 -62.6 -41.0 58.0 59.5 54.7 309 309 A A H X S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.917 111.3 43.8 -61.5 -46.1 55.5 57.1 56.3 310 310 A F H <>S+ 0 0 0 -4,-1.9 5,-2.7 2,-0.2 -1,-0.2 0.863 112.3 53.4 -69.4 -33.6 54.8 55.3 53.0 311 311 A D H ><5S+ 0 0 71 -4,-2.1 3,-1.5 1,-0.2 -2,-0.2 0.919 105.1 56.6 -63.8 -41.3 58.6 55.2 52.3 312 312 A A H 3<5S+ 0 0 1 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.843 110.3 42.7 -58.9 -36.8 59.1 53.6 55.7 313 313 A V T 3<5S- 0 0 0 -4,-1.3 -96,-3.3 2,-0.1 -1,-0.3 0.303 118.3-110.1 -94.4 9.5 56.7 50.8 54.9 314 314 A G T < 5 + 0 0 29 -3,-1.5 2,-0.7 -98,-0.2 -3,-0.2 0.721 68.8 142.0 73.4 23.1 58.1 50.3 51.4 315 315 A V < 0 0 4 -5,-2.7 -1,-0.2 1,-0.2 -2,-0.1 -0.876 360.0 360.0-102.7 112.8 55.1 51.6 49.4 316 316 A K 0 0 195 -2,-0.7 -1,-0.2 -5,-0.1 -5,-0.1 0.800 360.0 360.0-103.9 360.0 56.1 53.6 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 A 0 0 45 0, 0.0 -204,-0.2 0, 0.0 -206,-0.0 0.000 360.0 360.0 360.0 360.0 35.4 40.7 59.8