==== 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 3T8G . 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) . 12700.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 226 71.5 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 . 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 85 0, 0.0 2,-0.4 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 161.9 38.2 28.5 -0.4 2 2 A T + 0 0 134 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.728 360.0 103.1 -85.5 128.2 40.3 25.5 0.4 3 3 A G - 0 0 43 -2,-0.4 2,-0.4 23,-0.0 22,-0.2 -0.955 68.3 -65.2-176.8-167.2 40.0 24.3 4.0 4 4 A T E -A 24 0A 87 20,-1.9 20,-2.9 -2,-0.3 2,-0.2 -0.857 49.2-107.8-109.1 142.4 38.4 21.7 6.3 5 5 A S E +A 23 0A 70 -2,-0.4 2,-0.2 18,-0.2 18,-0.2 -0.467 45.9 171.5 -69.4 133.3 34.7 21.3 6.9 6 6 A T E -A 22 0A 30 16,-2.7 16,-2.5 -2,-0.2 2,-0.5 -0.776 30.7-123.6-135.4 171.8 33.6 22.5 10.3 7 7 A V E -A 21 0A 90 -2,-0.2 14,-0.2 14,-0.2 2,-0.1 -0.956 27.6-175.6-128.7 111.9 30.3 23.0 12.1 8 8 A G E -A 20 0A 1 12,-2.8 12,-2.4 -2,-0.5 2,-0.3 -0.432 12.5-141.4 -95.3 175.1 29.5 26.4 13.6 9 9 A V E +Ab 19 61A 20 51,-1.7 53,-3.1 10,-0.2 2,-0.3 -0.991 31.3 134.5-139.4 145.0 26.6 27.5 15.8 10 10 A G E -Ab 18 62A 0 8,-2.2 8,-2.5 -2,-0.3 2,-0.4 -0.924 45.2 -87.7-165.8-168.7 24.6 30.8 15.8 11 11 A R E -A 17 0A 111 51,-2.2 60,-0.3 -2,-0.3 6,-0.2 -0.969 32.0-140.3-125.2 137.4 21.3 32.5 16.0 12 12 A G > - 0 0 4 4,-2.5 3,-2.0 -2,-0.4 56,-0.2 -0.168 41.1 -81.2 -84.2-176.8 19.0 33.4 13.1 13 13 A V T 3 S+ 0 0 31 55,-0.6 55,-0.1 1,-0.3 122,-0.1 0.806 129.2 49.3 -55.8 -36.1 16.9 36.5 12.5 14 14 A L T 3 S- 0 0 96 54,-0.1 -1,-0.3 121,-0.1 178,-0.0 0.356 122.2-103.0 -90.5 6.2 14.0 35.2 14.7 15 15 A G S < S+ 0 0 47 -3,-2.0 2,-0.3 1,-0.3 -2,-0.1 0.559 73.7 141.8 88.8 9.5 16.4 34.4 17.5 16 16 A D - 0 0 61 1,-0.0 -4,-2.5 -5,-0.0 2,-0.3 -0.645 49.0-124.5 -88.1 140.8 16.5 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 -0.636 37.5 164.6 -84.6 135.7 19.7 28.7 17.5 18 18 A K E -A 10 0A 15 -8,-2.5 -8,-2.2 -2,-0.3 2,-0.3 -0.994 35.5-117.9-146.9 155.5 21.0 26.5 14.7 19 19 A N E -A 9 0A 103 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.694 31.0-163.6 -86.1 143.7 24.1 24.7 13.5 20 20 A I E -A 8 0A 3 -12,-2.4 -12,-2.8 -2,-0.3 2,-0.5 -0.986 21.7-117.9-131.0 144.3 25.7 25.8 10.3 21 21 A N E +A 7 0A 42 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.677 44.0 169.4 -80.8 123.0 28.2 24.1 8.0 22 22 A T E -A 6 0A 1 -16,-2.5 -16,-2.7 -2,-0.5 2,-0.4 -0.679 29.8-126.7-126.9 176.8 31.4 26.2 7.7 23 23 A T E -AC 5 29A 0 6,-1.8 6,-3.1 -18,-0.2 2,-0.6 -0.999 18.7-144.0-131.1 130.6 34.9 25.9 6.3 24 24 A Y E +AC 4 28A 96 -20,-2.9 -20,-1.9 -2,-0.4 4,-0.2 -0.847 40.2 135.7-102.1 123.5 38.1 26.6 8.4 25 25 A S S S- 0 0 49 2,-2.8 2,-2.6 -2,-0.6 -2,-0.0 -0.608 95.8 -46.8-157.9 94.9 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 -0.367 140.4 37.0 69.7 -59.5 42.5 30.8 9.3 27 27 A Y S S- 0 0 112 -2,-2.6 -2,-2.8 -4,-0.1 2,-0.6 -0.696 93.0-111.2-104.9 166.1 39.0 32.1 9.6 28 28 A Y E -CD 24 57A 57 29,-3.0 29,-2.1 -2,-0.2 2,-0.3 -0.915 40.2-161.2 -95.8 120.8 35.7 30.1 9.7 29 29 A Y E -CD 23 56A 49 -6,-3.1 2,-2.2 -2,-0.6 -6,-1.8 -0.768 29.5-113.5-105.9 149.2 33.8 30.9 6.4 30 30 A L S S+ 0 0 0 25,-1.9 11,-2.4 11,-0.3 2,-0.4 -0.557 72.3 129.4 -77.6 78.6 30.2 30.4 5.6 31 31 A Q E -E 40 0B 9 -2,-2.2 2,-0.7 9,-0.2 9,-0.2 -0.955 44.3-159.6-138.6 110.9 31.0 27.8 3.1 32 32 A D E > +E 39 0B 2 7,-2.8 7,-1.4 -2,-0.4 3,-0.5 -0.859 11.9 178.6 -98.4 109.8 29.1 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 0.443 66.3 81.5 -90.4 -0.5 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 0.558 85.4 62.0 -83.7 -9.0 28.4 19.0 2.5 35 35 A R S X S- 0 0 47 -3,-0.5 3,-2.5 4,-0.1 -1,-0.1 -0.963 111.7 -62.2-127.3 116.6 26.0 19.9 -0.4 36 36 A G T 3 S- 0 0 30 -2,-0.5 3,-0.1 1,-0.3 62,-0.1 -0.157 112.1 -21.8 51.3-133.8 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 0.062 119.0 -74.8 -97.8 25.1 29.7 22.0 -5.0 38 38 A G < - 0 0 2 -3,-2.5 62,-2.4 60,-0.1 2,-0.4 0.039 29.5-113.5 110.7 152.6 29.1 24.2 -2.0 39 39 A I E -Ef 32 100B 1 -7,-1.4 -7,-2.8 60,-0.2 2,-0.4 -0.997 35.5-169.5-118.4 126.9 26.8 26.8 -0.5 40 40 A F E -Ef 31 101B 20 60,-3.2 62,-2.1 -2,-0.4 2,-0.4 -0.973 7.7-162.9-126.3 128.1 28.6 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 -0.946 11.7-165.4-119.4 133.4 27.2 33.1 1.9 42 42 A Y E -Gf 54 103B 25 60,-3.0 62,-2.4 -2,-0.4 2,-0.6 -0.801 20.4-126.3-120.5 155.0 28.6 36.7 1.5 43 43 A D E -Gf 53 104B 21 10,-2.9 10,-2.0 -2,-0.3 62,-0.2 -0.900 14.5-173.8-101.3 116.8 28.5 40.0 3.2 44 44 A A > - 0 0 3 60,-2.7 3,-2.2 -2,-0.6 5,-0.3 0.529 30.8-141.0 -87.1 -7.0 27.5 42.9 1.0 45 45 A K T 3 - 0 0 111 59,-0.4 61,-0.1 1,-0.3 60,-0.1 0.789 62.0 -58.8 58.8 35.1 28.2 45.4 3.9 46 46 A Y T 3 S+ 0 0 109 59,-2.4 -1,-0.3 1,-0.3 60,-0.2 0.511 117.1 105.7 72.0 6.6 25.2 47.6 3.3 47 47 A R S < S- 0 0 170 -3,-2.2 60,-2.2 58,-0.3 -1,-0.3 -0.449 73.9-124.9-108.3-177.2 26.4 48.3 -0.3 48 48 A T + 0 0 78 58,-0.2 2,-0.4 -2,-0.2 -3,-0.1 0.313 69.3 112.4-117.4 8.0 25.3 47.1 -3.7 49 49 A T S S- 0 0 97 -5,-0.3 -2,-0.1 2,-0.1 58,-0.1 -0.685 70.2-101.3 -81.1 132.4 28.4 45.7 -5.2 50 50 A L S S- 0 0 54 -2,-0.4 -2,-0.1 1,-0.2 -6,-0.0 -0.900 81.9 -3.0-121.0 146.6 28.0 41.9 -5.5 51 51 A P S S- 0 0 45 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.992 80.3-168.1 -82.6 -12.6 28.7 39.4 -4.2 52 52 A G - 0 0 36 -8,-0.1 2,-0.4 -10,-0.1 -8,-0.2 -0.739 48.1 -24.9 93.8-150.9 30.8 41.2 -1.6 53 53 A S E -G 43 0B 45 -10,-2.0 -10,-2.9 -2,-0.3 -8,-0.1 -0.822 66.1-104.9-108.3 139.9 33.1 39.2 0.6 54 54 A L E -G 42 0B 31 -2,-0.4 -12,-0.3 -12,-0.2 2,-0.2 -0.359 54.9 -97.3 -56.9 131.5 32.8 35.6 1.6 55 55 A W - 0 0 10 -14,-2.7 -25,-1.9 -25,-0.3 2,-0.4 -0.353 48.1-171.4 -66.5 120.6 31.6 35.6 5.2 56 56 A A E -D 29 0A 47 -27,-0.2 2,-0.4 -2,-0.2 -27,-0.2 -0.914 7.7-179.5-116.2 138.2 34.5 35.2 7.6 57 57 A D E -D 28 0A 23 -29,-2.1 -29,-3.0 -2,-0.4 3,-0.1 -1.000 24.3-142.9-139.8 137.6 34.3 34.7 11.3 58 58 A A S S+ 0 0 76 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.823 94.7 22.6 -70.8 -32.8 37.1 34.3 13.9 59 59 A D S S- 0 0 96 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.383 95.8-114.1-124.0 3.6 35.5 31.8 16.2 60 60 A N S S+ 0 0 15 1,-0.2 -51,-1.7 -32,-0.2 2,-0.4 0.665 81.0 117.5 69.8 15.7 32.8 29.8 14.4 61 61 A Q E -b 9 0A 82 -53,-0.2 -2,-0.3 -51,-0.0 2,-0.3 -0.971 43.9-171.7-115.8 129.9 30.1 31.3 16.7 62 62 A F E +b 10 0A 0 -53,-3.1 -51,-2.2 -2,-0.4 9,-0.1 -0.490 40.5 122.4-125.3 62.7 27.5 33.4 15.0 63 63 A F + 0 0 62 -2,-0.3 -1,-0.1 -53,-0.3 2,-0.1 0.348 39.6 111.3-106.5 1.7 25.4 35.1 17.7 64 64 A A S >> S- 0 0 49 -3,-0.2 3,-1.0 1,-0.1 4,-1.0 -0.477 76.7-120.5 -74.9 149.3 25.9 38.7 16.9 65 65 A S G >4 S+ 0 0 116 1,-0.3 3,-0.9 2,-0.2 -1,-0.1 0.907 116.0 55.4 -55.0 -40.4 22.9 40.7 15.6 66 66 A Y G 34 S+ 0 0 62 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.775 104.2 55.6 -63.7 -26.0 24.9 41.4 12.4 67 67 A D G X> S+ 0 0 17 -3,-1.0 4,-2.4 1,-0.2 3,-0.7 0.741 85.5 84.5 -75.9 -25.2 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 0.857 113.9 49.8 -65.9 -30.2 20.8 37.3 8.3 70 70 A A H <> S+ 0 0 0 -3,-0.7 4,-2.4 -4,-0.4 5,-0.3 0.919 107.2 53.9 -71.0 -43.6 23.9 35.4 7.2 71 71 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 -60,-0.3 5,-0.2 0.937 114.2 41.8 -53.5 -48.6 23.1 32.4 9.5 72 72 A D H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 5,-0.4 0.894 112.3 51.7 -73.4 -39.3 19.6 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 0.929 115.9 43.3 -58.6 -42.2 20.5 32.7 4.4 74 74 A H H X S+ 0 0 3 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.948 118.2 43.2 -69.7 -48.7 23.2 29.9 4.7 75 75 A Y H X S+ 0 0 98 -4,-2.6 4,-2.0 -5,-0.3 -2,-0.2 0.924 114.9 47.4 -66.5 -47.4 21.0 27.5 6.6 76 76 A Y H X S+ 0 0 27 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.813 106.4 58.1 -70.9 -27.8 17.8 27.9 4.6 77 77 A A H X S+ 0 0 0 -4,-1.5 4,-2.5 -5,-0.4 -1,-0.2 0.906 107.0 50.8 -60.8 -39.5 19.8 27.6 1.3 78 78 A G H X S+ 0 0 0 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.919 109.4 48.5 -61.4 -46.6 20.8 24.2 2.8 79 79 A V H X S+ 0 0 15 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.916 112.3 49.4 -60.4 -41.8 17.2 23.2 3.5 80 80 A T H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.914 109.2 51.4 -67.3 -40.8 16.2 24.2 0.0 81 81 A Y H X S+ 0 0 12 -4,-2.5 4,-2.4 1,-0.2 11,-0.3 0.924 110.5 50.2 -56.3 -46.3 19.0 22.2 -1.5 82 82 A D H X S+ 0 0 38 -4,-2.4 4,-3.1 2,-0.2 5,-0.4 0.879 107.7 53.0 -62.4 -41.3 17.9 19.2 0.5 83 83 A Y H X>S+ 0 0 10 -4,-2.3 4,-2.5 2,-0.2 5,-0.8 0.964 112.0 44.4 -59.6 -51.5 14.3 19.6 -0.6 84 84 A Y H X5S+ 0 0 4 -4,-2.3 6,-2.4 3,-0.2 4,-1.1 0.909 119.6 41.9 -62.8 -39.1 15.2 19.6 -4.3 85 85 A K H X5S+ 0 0 90 -4,-2.4 4,-1.1 4,-0.3 -2,-0.2 0.951 122.2 37.2 -71.4 -49.9 17.6 16.7 -4.0 86 86 A N H <5S+ 0 0 97 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.850 128.1 31.7 -75.3 -35.3 15.6 14.5 -1.7 87 87 A V H <5S+ 0 0 49 -4,-2.5 -3,-0.2 -5,-0.4 -2,-0.2 0.847 135.9 19.9 -93.2 -37.8 12.1 15.2 -3.1 88 88 A H H < - 0 0 55 -2,-0.5 6,-2.6 4,-0.3 4,-0.5 -0.785 63.1 -45.4 -96.0 101.0 21.1 18.5 -7.7 92 92 A S T >4 S- 0 0 6 -2,-0.9 3,-0.7 -11,-0.3 7,-0.1 -0.015 92.5 -54.9 61.1-173.2 21.2 22.3 -7.1 93 93 A Y T 34 S+ 0 0 18 5,-0.3 58,-0.2 1,-0.2 -1,-0.2 0.790 138.7 43.3 -72.0 -27.2 19.4 24.8 -9.3 94 94 A D T 34 S- 0 0 47 -3,-0.2 -1,-0.2 4,-0.1 -2,-0.2 0.453 108.6-117.6 -96.1 -1.3 21.1 23.7 -12.5 95 95 A G S << S+ 0 0 34 -3,-0.7 -4,-0.3 -4,-0.5 -3,-0.2 0.465 102.3 80.0 78.7 1.2 20.7 20.0 -11.9 96 96 A N S S- 0 0 126 -5,-0.2 -4,-0.2 -6,-0.1 -3,-0.1 -0.058 113.7 -95.3-131.2 30.2 24.5 19.6 -11.9 97 97 A N - 0 0 33 -6,-2.6 -60,-1.2 1,-0.2 -5,-0.2 0.798 53.7-172.6 63.7 34.6 25.3 20.8 -8.4 98 98 A A - 0 0 20 -7,-0.5 -5,-0.3 1,-0.1 -1,-0.2 -0.267 35.9 -95.5 -53.4 141.1 26.2 24.4 -9.2 99 99 A A - 0 0 18 -62,-0.2 2,-0.6 -63,-0.1 -60,-0.2 -0.363 37.0-135.1 -57.1 136.4 27.6 26.3 -6.3 100 100 A I E -f 39 0B 2 -62,-2.4 -60,-3.2 -3,-0.1 2,-0.4 -0.875 24.1-171.3-101.4 120.9 24.8 28.3 -4.5 101 101 A R E +f 40 0B 88 -2,-0.6 19,-2.7 17,-0.3 2,-0.3 -0.933 7.7 176.4-119.3 135.5 25.8 31.9 -3.6 102 102 A S E -fh 41 120B 0 -62,-2.1 -60,-3.0 -2,-0.4 2,-0.4 -0.993 12.9-157.6-133.5 142.2 23.9 34.4 -1.4 103 103 A S E -fh 42 121B 0 17,-2.0 19,-2.5 -2,-0.3 3,-0.2 -0.978 12.1-169.9-118.3 135.9 24.7 37.9 -0.2 104 104 A V E +f 43 0B 1 -62,-2.4 -60,-2.7 -2,-0.4 -59,-0.4 -0.677 63.6 44.6-116.3 173.7 23.1 39.5 2.8 105 105 A H E S+ 0 0 7 17,-0.3 -59,-2.4 -2,-0.2 2,-0.4 0.866 75.2 176.7 55.5 39.3 23.1 43.0 4.2 106 106 A Y E - h 0 123B 32 16,-2.0 18,-0.6 -3,-0.2 4,-0.4 -0.618 49.0 -35.2 -75.7 125.6 22.5 44.3 0.6 107 107 A S S S- 0 0 30 -60,-2.2 2,-0.4 -2,-0.4 -60,-0.1 -0.061 90.9 -61.8 59.8-161.8 22.0 48.1 0.5 108 108 A Q S S- 0 0 157 1,-0.1 3,-0.2 15,-0.1 18,-0.1 -0.987 109.1 -8.2-125.7 131.2 20.3 50.1 3.3 109 109 A G S S+ 0 0 42 16,-0.4 2,-0.7 -2,-0.4 17,-0.3 0.810 84.9 175.3 58.4 32.5 16.7 49.7 4.4 110 110 A Y - 0 0 72 15,-0.4 15,-1.8 -4,-0.4 2,-1.2 -0.621 21.4-164.1 -87.0 110.9 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 -0.309 60.7 53.5 -90.7 51.4 12.7 45.8 1.5 112 112 A N - 0 0 87 -2,-1.2 11,-2.3 2,-0.0 2,-0.3 -0.981 57.2-146.6-166.3 173.6 13.2 43.0 -1.0 113 113 A A E +I 122 0B 6 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.954 24.8 170.9-146.0 157.3 15.3 40.0 -2.1 114 114 A F E -I 121 0B 58 7,-2.3 7,-2.4 -2,-0.3 2,-0.5 -0.990 38.6-115.1-161.7 163.6 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 -0.963 26.0-162.2-102.1 123.0 18.0 36.3 -7.8 116 116 A N - 0 0 68 3,-2.4 4,-0.1 -2,-0.5 -1,-0.1 0.284 55.1 -87.3 -94.3 12.1 20.2 38.5 -10.0 117 117 A G S S+ 0 0 43 2,-0.3 3,-0.1 0, 0.0 -2,-0.0 0.085 124.8 35.7 103.8 -18.1 20.9 35.9 -12.7 118 118 A S S S+ 0 0 85 1,-0.4 -17,-0.3 -17,-0.0 2,-0.3 0.505 120.6 7.3-138.7 -20.3 23.8 34.4 -10.8 119 119 A Q S S- 0 0 12 -19,-0.1 -3,-2.4 -16,-0.0 -1,-0.4 -0.982 71.7 -94.4-161.9 164.1 23.1 34.5 -7.0 120 120 A M E -hI 102 115B 0 -19,-2.7 -17,-2.0 -2,-0.3 2,-0.4 -0.678 34.3-164.1 -88.8 148.7 20.6 35.3 -4.3 121 121 A V E -hI 103 114B 0 -7,-2.4 -7,-2.3 -2,-0.3 2,-0.5 -0.999 2.5-166.4-138.3 130.9 20.5 38.7 -2.7 122 122 A Y E - 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0 0 72 -2,-0.4 -9,-0.2 -9,-0.2 53,-0.1 -0.798 28.4-128.8 -86.8 118.3 -10.9 17.5 -4.3 257 257 A G - 0 0 32 -2,-0.6 -12,-0.3 -11,-0.3 -11,-0.2 -0.380 23.8-174.6 -69.8 143.2 -7.6 18.0 -2.6 258 258 A I - 0 0 24 -14,-2.6 4,-0.4 1,-0.2 -13,-0.2 0.392 45.4-107.3-117.7 -1.0 -4.7 15.6 -3.4 259 259 A G > - 0 0 25 -14,-2.3 4,-2.0 -15,-0.4 -1,-0.2 0.013 29.9 -77.0 95.9 161.2 -2.1 16.9 -0.9 260 260 A R H > S+ 0 0 93 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.846 120.3 57.0 -66.5 -40.2 1.2 18.8 -1.0 261 261 A D H > S+ 0 0 133 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.929 111.1 43.1 -61.7 -44.8 3.4 16.0 -2.2 262 262 A K H > S+ 0 0 77 -4,-0.4 4,-2.7 2,-0.2 5,-0.2 0.894 111.4 54.8 -69.0 -39.3 1.4 15.4 -5.4 263 263 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 5,-0.3 0.952 110.5 47.9 -52.4 -50.9 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 -2,-0.2 0.895 111.5 48.3 -58.8 -43.3 4.8 19.3 -5.9 265 265 A K H X S+ 0 0 90 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.917 113.4 47.8 -64.6 -43.8 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 0.940 116.5 41.5 -64.3 -47.4 2.9 17.7 -10.7 267 267 A F H X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.2 -2,-0.2 0.854 112.3 54.2 -73.9 -31.4 4.3 21.2 -10.8 268 268 A Y H X S+ 0 0 31 -4,-2.4 4,-2.0 -5,-0.3 -1,-0.2 0.932 111.5 46.1 -64.8 -42.8 7.9 20.1 -10.7 269 269 A R H X>S+ 0 0 82 -4,-2.1 4,-2.2 -5,-0.2 5,-0.6 0.910 112.8 49.8 -65.1 -41.7 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,-1.7 0.947 112.3 48.5 -61.1 -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 0.866 121.5 33.6 -59.5 -40.3 8.2 23.2 -14.8 272 272 A T H <5S+ 0 0 39 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.627 130.3 26.5 -98.4 -15.7 10.9 20.9 -16.1 273 273 A Q H <5S+ 0 0 117 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.608 129.2 19.1-120.2 -23.1 9.3 19.0 -18.9 274 274 A Y T < - 0 0 61 -122,-0.1 3,-1.5 -120,-0.0 -120,-0.1 -0.755 41.2 -88.3-129.1 175.7 8.6 27.1 -22.0 277 277 A P T 3 S+ 0 0 61 0, 0.0 -121,-2.7 0, 0.0 -123,-0.1 0.787 126.0 40.4 -60.6 -24.7 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 0.272 79.7 142.8-108.0 10.1 6.5 32.0 -23.3 279 279 A S < - 0 0 4 -3,-1.5 -115,-0.2 -126,-0.1 2,-0.2 -0.224 32.7-158.5 -54.4 134.5 3.9 29.8 -21.6 280 280 A N > - 0 0 62 -120,-0.1 4,-2.1 -119,-0.1 5,-0.2 -0.462 37.2 -88.8-101.2-178.1 0.7 31.5 -20.7 281 281 A F H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.892 127.2 52.2 -60.7 -41.6 -1.9 30.4 -18.1 282 282 A S H > S+ 0 0 55 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.896 110.8 48.8 -60.8 -39.8 -3.8 28.3 -20.5 283 283 A Q H > S+ 0 0 95 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.842 107.5 54.7 -70.7 -32.8 -0.6 26.5 -21.4 284 284 A L H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 5,-0.3 0.924 106.1 52.6 -62.8 -43.9 0.2 26.0 -17.8 285 285 A R H X S+ 0 0 34 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.950 111.1 46.8 -55.6 -48.0 -3.1 24.3 -17.3 286 286 A A H X S+ 0 0 60 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.898 112.3 50.3 -61.2 -41.9 -2.3 22.0 -20.2 287 287 A A H X S+ 0 0 7 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.897 111.8 47.1 -63.3 -42.3 1.2 21.3 -18.8 288 288 A A H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 5,-0.2 0.890 112.2 50.2 -68.8 -39.3 -0.2 20.5 -15.3 289 289 A V H X S+ 0 0 27 -4,-2.5 4,-2.1 -5,-0.3 -2,-0.2 0.929 113.4 45.8 -63.0 -43.3 -2.9 18.2 -16.8 290 290 A Q H X S+ 0 0 85 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.920 112.1 51.6 -66.2 -40.6 -0.3 16.4 -18.9 291 291 A S H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.929 111.2 46.5 -62.1 -46.4 2.1 16.1 -15.9 292 292 A A H X>S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 5,-0.7 0.867 111.2 53.5 -62.5 -36.8 -0.6 14.6 -13.7 293 293 A T H X5S+ 0 0 37 -4,-2.1 4,-1.7 -5,-0.2 -2,-0.2 0.933 109.0 48.8 -62.9 -45.6 -1.5 12.2 -16.6 294 294 A D H <5S+ 0 0 62 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.907 120.0 37.1 -57.7 -44.7 2.1 11.1 -16.8 295 295 A L H <5S+ 0 0 66 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.821 135.7 12.7 -81.2 -34.1 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 0.510 106.6 -99.2-128.9 -13.8 -1.1 9.1 -12.1 297 297 A G ><< - 0 0 29 -4,-1.7 3,-1.7 -5,-0.7 6,-0.4 0.074 33.0 -85.9 102.5 149.5 -3.0 8.2 -15.3 298 298 A S T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -5,-0.1 -5,-0.1 0.783 126.0 46.4 -60.1 -31.1 -5.6 9.9 -17.4 299 299 A T T 3 S+ 0 0 139 -6,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.334 90.2 122.9 -94.6 7.8 -8.5 8.5 -15.3 300 300 A S S <> S- 0 0 15 -3,-1.7 4,-1.9 1,-0.1 5,-0.1 -0.230 71.8-124.6 -73.8 157.8 -6.9 9.5 -12.0 301 301 A Q H > S+ 0 0 92 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.848 111.7 62.6 -60.9 -35.7 -8.3 11.7 -9.3 302 302 A E H > S+ 0 0 23 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.918 104.9 44.2 -60.6 -45.6 -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 0.935 113.2 51.3 -64.4 -45.0 -5.9 14.7 -13.2 304 304 A A H X S+ 0 0 38 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.896 110.4 50.0 -58.6 -40.9 -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 0.853 106.1 54.1 -67.7 -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 0.938 111.5 46.6 -59.7 -45.1 -6.0 19.6 -11.6 307 307 A K H X S+ 0 0 92 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.912 111.3 51.0 -62.5 -44.5 -8.8 20.4 -14.1 308 308 A Q H X S+ 0 0 54 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.909 109.7 51.0 -57.4 -45.3 -11.2 21.3 -11.3 309 309 A A H X S+ 0 0 0 -4,-2.5 4,-1.5 2,-0.2 -2,-0.2 0.920 111.8 44.4 -63.4 -46.9 -8.7 23.8 -9.8 310 310 A F H <>S+ 0 0 0 -4,-2.2 5,-2.6 1,-0.2 -1,-0.2 0.893 112.9 52.9 -66.8 -35.3 -8.0 25.6 -13.1 311 311 A D H ><5S+ 0 0 54 -4,-2.4 3,-1.7 -5,-0.2 -2,-0.2 0.933 105.8 55.8 -58.9 -45.2 -11.7 25.7 -13.8 312 312 A A H 3<5S+ 0 0 1 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.837 110.1 43.3 -59.7 -36.4 -12.2 27.2 -10.3 313 313 A V T 3<5S- 0 0 0 -4,-1.5 -96,-2.8 2,-0.1 -1,-0.3 0.276 119.0-108.8 -94.1 11.0 -9.8 30.1 -11.1 314 314 A G T < 5S+ 0 0 24 -3,-1.7 2,-0.6 1,-0.2 -3,-0.2 0.697 71.7 138.1 77.0 20.4 -11.2 30.6 -14.6 315 315 A V < 0 0 3 -5,-2.6 -1,-0.2 -6,-0.2 -2,-0.1 -0.891 360.0 360.0-103.8 114.6 -8.3 29.3 -16.6 316 316 A K 0 0 163 -2,-0.6 -1,-0.1 -5,-0.1 -5,-0.1 0.566 360.0 360.0-104.4 360.0 -9.3 27.1 -19.6