==== 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 09-JAN-02 1KR6 . 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) . 12888.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 225 71.0 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 . 105 33.1 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 2 0 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 87 0, 0.0 2,-0.5 0, 0.0 28,-0.0 0.000 360.0 360.0 360.0 165.3 8.2 52.1 65.3 2 2 A T + 0 0 136 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.761 360.0 106.8 -90.1 127.2 6.2 55.3 66.2 3 3 A G - 0 0 37 -2,-0.5 2,-0.5 23,-0.0 22,-0.2 -0.918 66.4 -54.2-170.3-163.9 6.5 56.4 69.8 4 4 A T E -A 24 0A 97 20,-2.4 20,-3.2 -2,-0.3 2,-0.2 -0.844 48.2-124.6-101.0 128.8 7.9 58.8 72.4 5 5 A S E +A 23 0A 70 -2,-0.5 2,-0.2 18,-0.2 18,-0.2 -0.500 45.0 151.5 -71.9 133.1 11.6 59.4 72.6 6 6 A T E -A 22 0A 55 16,-2.6 16,-2.3 -2,-0.2 2,-0.4 -0.835 40.4-106.4-147.6-175.2 13.1 58.8 76.0 7 7 A V E -A 21 0A 77 -2,-0.2 14,-0.2 14,-0.2 2,-0.2 -0.985 28.7-175.6-128.0 128.0 16.3 57.8 77.8 8 8 A G E -A 20 0A 3 12,-3.0 12,-2.0 -2,-0.4 2,-0.3 -0.527 15.8-132.5-109.7 179.6 17.0 54.5 79.5 9 9 A V E +Ab 19 61A 27 51,-1.6 53,-3.1 10,-0.2 2,-0.3 -0.984 31.7 144.6-136.4 146.1 19.9 53.2 81.5 10 10 A G E -Ab 18 62A 0 8,-2.1 8,-2.4 -2,-0.3 2,-0.4 -0.935 41.2 -98.6-161.8-176.1 21.9 50.0 81.4 11 11 A R E -A 17 0A 116 51,-2.1 60,-0.2 -2,-0.3 6,-0.2 -0.962 32.3-140.4-120.4 137.4 25.2 48.2 81.7 12 12 A G > - 0 0 5 4,-2.8 3,-1.8 -2,-0.4 56,-0.2 -0.116 38.6 -82.6 -85.2-174.7 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 0.840 129.6 49.6 -57.8 -37.4 29.6 44.2 78.2 14 14 A L T 3 S- 0 0 84 54,-0.1 -1,-0.3 121,-0.1 178,-0.0 0.347 122.0-105.2 -86.6 6.7 32.4 45.4 80.4 15 15 A G S < S+ 0 0 47 -3,-1.8 2,-0.3 1,-0.3 -2,-0.1 0.552 73.3 141.2 84.0 8.4 30.0 46.2 83.3 16 16 A D - 0 0 60 1,-0.0 -4,-2.8 -5,-0.0 2,-0.3 -0.618 49.1-125.4 -86.1 143.4 30.0 50.0 82.8 17 17 A Q E +A 11 0A 125 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.686 37.2 162.8 -89.6 139.1 26.8 51.9 83.2 18 18 A K E -A 10 0A 15 -8,-2.4 -8,-2.1 -2,-0.3 2,-0.3 -0.992 36.1-115.5-152.8 156.2 25.6 54.2 80.5 19 19 A N E -A 9 0A 107 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.744 31.4-166.5 -93.8 141.6 22.5 56.0 79.3 20 20 A I E -A 8 0A 3 -12,-2.0 -12,-3.0 -2,-0.3 2,-0.5 -0.973 23.4-114.6-131.5 145.8 20.9 55.0 76.0 21 21 A N E +A 7 0A 39 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.656 44.0 169.7 -80.4 124.6 18.3 56.6 73.7 22 22 A T E -A 6 0A 1 -16,-2.3 -16,-2.6 -2,-0.5 2,-0.4 -0.717 29.2-126.1-127.9 176.7 15.1 54.6 73.5 23 23 A T E -AC 5 29A 0 6,-1.9 6,-3.2 -18,-0.2 2,-0.5 -0.996 18.4-143.5-130.1 131.5 11.5 54.9 72.1 24 24 A Y E +AC 4 28A 102 -20,-3.2 -20,-2.4 -2,-0.4 4,-0.2 -0.838 39.5 136.8-103.7 126.7 8.4 54.2 74.1 25 25 A S S S- 0 0 48 2,-2.8 2,-2.5 -2,-0.5 -2,-0.0 -0.545 94.5 -49.0-163.8 83.6 5.3 52.6 72.7 26 26 A T S S+ 0 0 113 -2,-0.1 2,-0.2 32,-0.0 -2,-0.1 -0.386 140.2 37.7 77.5 -58.5 3.9 50.0 75.1 27 27 A Y S S- 0 0 113 -2,-2.5 -2,-2.8 -4,-0.1 2,-0.6 -0.669 94.0-111.8-110.7 168.4 7.4 48.6 75.4 28 28 A Y E -CD 24 57A 55 29,-3.1 29,-2.5 -2,-0.2 2,-0.3 -0.930 39.4-161.2-102.5 121.2 10.7 50.6 75.4 29 29 A Y E -CD 23 56A 47 -6,-3.2 2,-2.2 -2,-0.6 -6,-1.9 -0.753 29.1-114.5-106.3 152.5 12.6 49.8 72.2 30 30 A L S S+ 0 0 0 25,-1.9 11,-2.1 11,-0.3 2,-0.4 -0.578 71.3 129.7 -82.3 78.1 16.3 50.3 71.3 31 31 A Q E -E 40 0B 10 -2,-2.2 2,-0.7 9,-0.2 9,-0.2 -0.960 44.3-158.9-137.1 113.7 15.5 52.9 68.8 32 32 A D E > +E 39 0B 2 7,-2.6 7,-1.4 -2,-0.4 3,-0.5 -0.861 12.4 178.0 -98.6 108.6 17.4 56.2 68.9 33 33 A N T 3 + 0 0 60 -2,-0.7 -1,-0.1 -11,-0.3 5,-0.1 0.435 67.3 79.5 -90.0 0.3 15.5 59.0 67.2 34 34 A T T 3 S+ 0 0 87 1,-0.1 2,-0.5 5,-0.1 -1,-0.2 0.602 85.2 64.1 -83.9 -10.4 18.1 61.7 68.0 35 35 A R S X S- 0 0 48 -3,-0.5 3,-2.3 4,-0.1 -1,-0.1 -0.918 111.0 -66.2-122.3 110.1 20.5 60.7 65.2 36 36 A G T 3 S- 0 0 28 -2,-0.5 62,-0.1 1,-0.3 3,-0.1 -0.213 112.2 -18.4 54.2-137.1 19.6 60.9 61.6 37 37 A N T 3 S- 0 0 108 60,-1.6 -1,-0.3 1,-0.3 62,-0.2 0.301 119.7 -85.7 -84.2 10.5 16.9 58.6 60.5 38 38 A G < - 0 0 1 -3,-2.3 62,-2.4 60,-0.1 2,-0.5 -0.136 27.7-104.5 108.7 157.7 17.6 56.6 63.6 39 39 A I E -Ef 32 100B 0 -7,-1.4 -7,-2.6 60,-0.2 2,-0.4 -0.996 35.7-169.3-122.5 124.3 19.7 53.9 65.2 40 40 A F E -Ef 31 101B 24 60,-3.2 62,-2.1 -2,-0.5 2,-0.5 -0.960 7.4-163.2-120.7 133.0 18.0 50.5 65.6 41 41 A T E - f 0 102B 0 -11,-2.1 14,-2.6 -2,-0.4 -11,-0.3 -0.963 12.1-164.3-119.9 129.4 19.2 47.5 67.6 42 42 A Y E -Gf 54 103B 29 60,-3.5 62,-2.4 -2,-0.5 2,-0.6 -0.766 20.3-128.1-113.6 157.7 17.8 44.0 67.1 43 43 A D E -Gf 53 104B 23 10,-2.9 10,-2.1 -2,-0.3 62,-0.2 -0.905 14.9-173.1-102.7 117.7 17.8 40.7 69.0 44 44 A A > - 0 0 4 60,-2.6 3,-2.3 -2,-0.6 5,-0.3 0.484 29.8-141.0 -87.6 -5.0 18.9 37.8 66.7 45 45 A K T 3 - 0 0 106 59,-0.3 61,-0.1 1,-0.3 60,-0.1 0.788 61.7 -59.7 49.3 40.3 18.1 35.4 69.5 46 46 A Y T 3 S+ 0 0 109 59,-2.6 -1,-0.3 1,-0.3 60,-0.2 0.548 114.5 112.6 68.9 9.0 21.0 33.1 68.8 47 47 A R S < S- 0 0 175 -3,-2.3 60,-2.4 58,-0.3 -1,-0.3 -0.455 71.4-129.6-101.5 177.8 19.8 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 0.310 71.3 112.5-111.1 5.8 21.3 33.5 61.9 49 49 A T - 0 0 99 -5,-0.3 -2,-0.2 2,-0.1 58,-0.1 -0.670 69.9-101.0 -80.1 130.5 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 -0.849 80.8 -4.4-115.7 152.1 18.5 38.8 60.1 51 51 A P S S- 0 0 45 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.991 80.4-166.8 -83.7 -13.1 17.8 41.3 61.4 52 52 A G - 0 0 35 -8,-0.1 2,-0.4 -10,-0.1 -8,-0.2 -0.801 46.6 -26.7 103.2-148.0 15.7 39.5 64.0 53 53 A S E -G 43 0B 52 -10,-2.1 -10,-2.9 -2,-0.3 -8,-0.1 -0.877 66.3-105.1-110.3 137.3 13.3 41.5 66.3 54 54 A L E -G 42 0B 34 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.3 -0.348 54.0 -97.1 -55.9 132.1 13.7 45.1 67.3 55 55 A W - 0 0 10 -14,-2.6 -25,-1.9 -25,-0.3 2,-0.4 -0.373 47.7-172.2 -61.6 118.4 14.9 45.1 70.9 56 56 A A E -D 29 0A 45 -2,-0.3 2,-0.4 -27,-0.2 -27,-0.2 -0.921 6.8-178.4-115.9 137.4 11.9 45.5 73.3 57 57 A D E -D 28 0A 23 -29,-2.5 -29,-3.1 -2,-0.4 5,-0.1 -0.994 23.5-142.8-135.4 140.8 12.2 46.0 77.0 58 58 A A S S+ 0 0 75 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.813 94.4 22.9 -74.5 -32.2 9.4 46.4 79.6 59 59 A D S S- 0 0 89 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.376 95.7-114.8-121.0 6.6 10.9 48.9 82.0 60 60 A N S S+ 0 0 17 1,-0.2 -51,-1.6 -32,-0.2 2,-0.5 0.708 81.9 115.4 67.8 20.4 13.6 50.9 80.1 61 61 A Q E -b 9 0A 98 -53,-0.2 2,-0.4 -51,-0.0 -2,-0.3 -0.992 45.8-170.0-122.6 123.0 16.3 49.4 82.4 62 62 A F E +b 10 0A 0 -53,-3.1 -51,-2.1 -2,-0.5 9,-0.1 -0.552 40.4 123.9-117.2 68.9 18.9 47.2 80.8 63 63 A F + 0 0 66 -2,-0.4 2,-0.2 -53,-0.2 -1,-0.1 0.347 39.7 111.0-106.2 3.6 20.9 45.5 83.5 64 64 A A S >> S- 0 0 50 -3,-0.2 3,-1.3 1,-0.1 4,-1.1 -0.514 76.1-122.1 -78.4 148.2 20.4 41.9 82.6 65 65 A S G >4 S+ 0 0 115 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.876 114.9 57.5 -57.1 -36.1 23.4 39.9 81.3 66 66 A Y G 34 S+ 0 0 66 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.766 103.6 54.8 -65.7 -24.6 21.4 39.2 78.1 67 67 A D G X> S+ 0 0 17 -3,-1.3 4,-2.2 1,-0.2 3,-0.8 0.775 84.3 86.3 -79.0 -29.1 21.0 43.0 77.6 68 68 A A H S+ 0 0 5 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.858 113.7 49.9 -61.0 -35.2 25.6 43.3 74.0 70 70 A A H <> S+ 0 0 0 -3,-0.8 4,-2.4 -4,-0.4 5,-0.3 0.900 107.1 54.2 -69.9 -42.6 22.6 45.3 72.9 71 71 A V H X S+ 0 0 0 -4,-2.2 4,-2.7 -60,-0.2 5,-0.2 0.943 114.1 40.9 -57.0 -49.7 23.4 48.2 75.2 72 72 A D H X S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 5,-0.3 0.872 113.1 52.1 -69.8 -38.1 26.9 48.6 73.8 73 73 A A H X S+ 0 0 0 -4,-2.1 4,-1.2 -5,-0.2 -1,-0.2 0.920 115.6 43.2 -63.6 -40.7 25.9 48.0 70.1 74 74 A H H X S+ 0 0 4 -4,-2.4 4,-1.4 -5,-0.2 -2,-0.2 0.948 118.2 43.7 -68.6 -49.5 23.3 50.7 70.4 75 75 A Y H X S+ 0 0 93 -4,-2.7 4,-1.8 -5,-0.3 -2,-0.2 0.922 114.9 46.0 -64.8 -47.8 25.5 53.1 72.4 76 76 A Y H X S+ 0 0 11 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.776 106.6 58.8 -70.5 -25.6 28.7 52.8 70.3 77 77 A A H X S+ 0 0 0 -4,-1.2 4,-2.2 -5,-0.3 -1,-0.2 0.905 107.7 49.6 -66.7 -37.5 26.8 53.1 67.0 78 78 A G H X S+ 0 0 0 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.915 109.2 49.6 -65.3 -43.9 25.6 56.4 68.4 79 79 A V H X S+ 0 0 15 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.905 111.2 49.7 -62.0 -41.5 29.2 57.5 69.3 80 80 A T H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.898 109.2 51.6 -65.4 -39.8 30.4 56.5 65.8 81 81 A Y H X S+ 0 0 13 -4,-2.2 4,-2.1 1,-0.2 11,-0.3 0.929 109.9 50.5 -61.4 -43.3 27.6 58.5 64.2 82 82 A D H X S+ 0 0 39 -4,-2.4 4,-3.1 2,-0.2 5,-0.4 0.891 107.3 54.2 -61.5 -41.4 28.6 61.5 66.3 83 83 A Y H X>S+ 0 0 11 -4,-2.2 4,-2.8 1,-0.2 5,-0.7 0.963 111.0 43.3 -57.9 -54.7 32.2 61.2 65.3 84 84 A Y H X5S+ 0 0 5 -4,-2.1 6,-2.6 3,-0.2 4,-0.8 0.864 118.7 45.2 -62.2 -35.4 31.5 61.3 61.5 85 85 A K H X5S+ 0 0 90 -4,-2.1 4,-0.8 4,-0.3 -2,-0.2 0.953 120.9 35.8 -73.5 -49.8 29.0 64.1 61.9 86 86 A N H <5S+ 0 0 93 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.856 128.4 32.0 -73.8 -37.6 31.0 66.3 64.2 87 87 A V H <5S+ 0 0 58 -4,-2.8 -3,-0.2 -5,-0.4 -2,-0.1 0.864 135.4 19.9 -89.7 -39.8 34.5 65.7 62.9 88 88 A H H < - 0 0 63 -2,-0.5 6,-2.0 4,-0.3 4,-0.7 -0.780 64.5 -46.1 -92.3 102.6 25.5 62.4 58.1 92 92 A S T >4 S- 0 0 5 -2,-0.9 3,-0.6 -11,-0.3 7,-0.1 0.016 92.5 -55.4 62.6-175.1 25.5 58.6 58.7 93 93 A Y T 34 S+ 0 0 21 5,-0.3 58,-0.2 1,-0.2 -1,-0.2 0.778 138.4 43.4 -70.0 -26.2 27.3 56.2 56.4 94 94 A D T 34 S- 0 0 47 -3,-0.2 -1,-0.2 4,-0.1 -2,-0.2 0.487 109.0-117.3 -97.1 -3.2 25.6 57.2 53.2 95 95 A G S << S+ 0 0 33 -4,-0.7 -4,-0.3 -3,-0.6 -3,-0.2 0.493 102.0 80.3 81.8 2.7 25.9 60.9 53.8 96 96 A N S S- 0 0 121 -5,-0.2 -4,-0.2 -6,-0.1 -3,-0.1 -0.104 113.3 -95.2-131.8 34.7 22.1 61.3 53.9 97 97 A N - 0 0 35 -6,-2.0 -60,-1.6 1,-0.2 -5,-0.2 0.792 53.8-172.7 57.1 37.5 21.3 60.1 57.4 98 98 A A - 0 0 16 -7,-0.4 -5,-0.3 -62,-0.1 -1,-0.2 -0.273 34.6 -96.9 -58.2 143.5 20.5 56.5 56.5 99 99 A A - 0 0 16 -62,-0.2 2,-0.5 -63,-0.1 -60,-0.2 -0.367 35.5-136.5 -63.2 140.7 19.2 54.5 59.4 100 100 A I E -f 39 0B 2 -62,-2.4 -60,-3.2 -3,-0.1 2,-0.4 -0.894 22.8-171.2-104.3 125.4 21.8 52.4 61.2 101 101 A R E +f 40 0B 90 -2,-0.5 19,-2.6 17,-0.3 2,-0.3 -0.951 7.9 177.8-122.3 138.6 20.8 48.9 62.2 102 102 A S E -fh 41 120B 0 -62,-2.1 -60,-3.5 -2,-0.4 2,-0.4 -0.990 12.0-158.2-136.3 143.8 22.7 46.3 64.3 103 103 A S E -fh 42 121B 0 17,-1.8 19,-2.5 -2,-0.3 2,-0.2 -0.981 12.6-169.4-122.2 134.4 21.8 42.8 65.4 104 104 A V E +f 43 0B 1 -62,-2.4 -60,-2.6 -2,-0.4 -59,-0.3 -0.711 63.2 44.1-116.6 171.9 23.3 41.1 68.5 105 105 A H S S+ 0 0 6 17,-0.4 -59,-2.6 -2,-0.2 2,-0.5 0.891 74.4 177.2 60.4 40.2 23.2 37.6 69.8 106 106 A Y - 0 0 33 16,-1.9 18,-0.5 -3,-0.2 4,-0.4 -0.659 50.7 -34.1 -79.0 124.6 23.9 36.3 66.3 107 107 A S S S- 0 0 33 -60,-2.4 2,-0.4 -2,-0.5 -60,-0.1 -0.078 94.2 -59.1 58.9-161.3 24.3 32.5 66.2 108 108 A Q S S- 0 0 155 1,-0.2 3,-0.1 15,-0.1 -1,-0.1 -0.980 109.0 -13.5-124.1 127.7 25.9 30.6 69.1 109 109 A G S S+ 0 0 42 -2,-0.4 2,-0.6 16,-0.3 17,-0.2 0.850 85.6 173.6 53.2 37.6 29.4 31.2 70.4 110 110 A Y - 0 0 61 -4,-0.4 15,-2.1 15,-0.3 -1,-0.2 -0.677 24.4-160.6 -83.4 118.4 30.1 33.2 67.2 111 111 A N + 0 0 41 -2,-0.6 2,-0.3 14,-0.2 -1,-0.1 -0.035 59.9 77.1 -89.0 32.2 33.5 34.8 67.3 112 112 A N - 0 0 54 206,-0.1 11,-2.0 -2,-0.1 2,-0.3 -0.928 50.7-163.3-141.0 164.9 32.9 37.5 64.6 113 113 A A E +I 122 0B 2 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.964 27.0 162.1-139.1 146.2 31.3 40.8 63.9 114 114 A F E -I 121 0B 38 7,-2.1 7,-2.6 -2,-0.3 2,-0.5 -0.990 41.9-116.0-162.5 167.4 30.6 42.0 60.4 115 115 A W E -I 120 0B 28 -2,-0.3 5,-0.2 5,-0.2 -2,-0.0 -0.964 22.6-164.5-108.9 120.9 28.8 44.4 58.0 116 116 A N - 0 0 69 3,-2.4 4,-0.1 -2,-0.5 -1,-0.1 0.213 55.2 -90.3 -95.0 17.1 26.6 42.3 55.6 117 117 A G S S+ 0 0 40 2,-0.3 3,-0.1 1,-0.0 -2,-0.0 0.183 123.8 40.2 97.0 -15.3 26.0 45.1 53.1 118 118 A S S S+ 0 0 83 1,-0.4 2,-0.3 -17,-0.0 -17,-0.3 0.522 120.8 1.2-135.4 -22.7 22.9 46.4 54.9 119 119 A Q S S- 0 0 12 -19,-0.1 -3,-2.4 -16,-0.0 -1,-0.4 -0.976 70.3 -94.7-161.2 170.5 23.6 46.2 58.6 120 120 A M E -hI 102 115B 0 -19,-2.6 -17,-1.8 -2,-0.3 2,-0.4 -0.728 33.3-162.8 -95.6 146.5 26.0 45.4 61.4 121 121 A V E -hI 103 114B 0 -7,-2.6 -7,-2.1 -2,-0.3 2,-0.4 -0.997 2.3-165.2-132.9 134.1 26.0 41.9 63.0 122 122 A Y E - 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0 0 26 -5,-1.8 -1,-0.3 -6,-0.1 -2,-0.1 -0.658 60.8 -99.6 -89.6 146.9 51.3 40.8 60.3 214 214 A P - 0 0 11 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.307 29.1-175.9 -64.7 142.2 53.6 42.5 57.8 215 215 A D S S+ 0 0 14 1,-0.2 2,-0.3 -7,-0.1 18,-0.0 0.127 71.8 47.7-122.4 16.3 54.9 46.0 58.6 216 216 A H S > S- 0 0 40 98,-0.1 3,-2.1 1,-0.1 98,-0.2 -0.972 82.2-120.9-156.0 142.7 56.7 46.5 55.2 217 217 A Y G > S+ 0 0 59 96,-3.2 3,-1.5 -2,-0.3 97,-0.1 0.773 110.3 65.4 -56.4 -29.1 55.6 45.9 51.6 218 218 A S G 3 S+ 0 0 93 1,-0.3 -1,-0.3 95,-0.1 96,-0.1 0.709 102.1 49.8 -67.9 -18.2 58.5 43.4 51.1 219 219 A K G < S+ 0 0 121 -3,-2.1 -1,-0.3 2,-0.1 -2,-0.2 0.208 82.2 138.6-104.9 14.9 56.8 41.2 53.6 220 220 A R < - 0 0 105 -3,-1.5 2,-0.4 1,-0.1 9,-0.1 -0.256 57.8-113.4 -63.2 146.4 53.3 41.3 52.1 221 221 A Y - 0 0 65 8,-0.2 -1,-0.1 1,-0.1 12,-0.1 -0.673 29.8-178.6 -82.0 129.6 51.3 38.1 51.8 222 222 A T + 0 0 111 -2,-0.4 -1,-0.1 -63,-0.0 7,-0.1 0.278 45.8 105.5-112.8 8.9 50.8 36.9 48.2 223 223 A G S S- 0 0 26 1,-0.1 -2,-0.0 2,-0.0 0, 0.0 0.054 76.1-113.5 -77.6-168.5 48.6 33.8 48.9 224 224 A T S >> S+ 0 0 133 4,-0.1 4,-0.6 3,-0.1 3,-0.6 0.542 76.0 108.1-106.0 -11.3 44.9 33.3 48.4 225 225 A Q H >> S+ 0 0 143 1,-0.2 4,-2.3 2,-0.2 3,-0.8 -0.277 80.5 20.6 -67.1 154.8 43.7 32.8 51.9 226 226 A D H 3> S- 0 0 56 1,-0.3 4,-2.4 2,-0.2 5,-0.3 0.890 137.1 -60.8 54.4 43.8 41.7 35.6 53.6 227 227 A N H <4 S- 0 0 87 -3,-0.6 -68,-2.2 1,-0.2 -1,-0.3 0.854 113.7 -35.5 53.0 39.3 40.7 36.9 50.2 228 228 A G H << S- 0 0 4 -3,-0.8 -1,-0.2 -4,-0.6 -2,-0.2 0.761 114.4 -59.5 87.1 25.6 44.3 37.6 49.3 229 229 A G H >X S+ 0 0 0 -4,-2.3 4,-3.0 -5,-0.1 3,-0.8 0.853 76.5 160.3 72.6 39.7 45.3 38.6 52.9 230 230 A V T 3< S+ 0 0 0 -4,-2.4 4,-0.3 1,-0.3 -64,-0.1 0.836 81.0 40.6 -62.6 -32.7 43.0 41.5 53.5 231 231 A H T 34 S+ 0 0 33 -5,-0.3 -1,-0.3 2,-0.1 -5,-0.1 0.497 121.0 46.4 -91.7 -4.5 43.3 41.2 57.3 232 232 A I T X4 S+ 0 0 46 -3,-0.8 3,-1.7 -6,-0.2 4,-0.2 0.861 112.1 42.7 -98.9 -57.0 47.1 40.5 57.0 233 233 A N T >X S+ 0 0 9 -4,-3.0 3,-1.3 1,-0.3 4,-0.8 0.607 94.6 81.5 -69.0 -10.6 48.4 43.1 54.5 234 234 A S H 3> S+ 0 0 0 -5,-0.4 4,-3.1 -4,-0.3 3,-0.3 0.786 78.0 73.4 -63.8 -23.8 46.3 45.8 56.2 235 235 A G H <> S+ 0 0 2 -3,-1.7 4,-2.3 1,-0.2 -1,-0.3 0.825 89.0 57.6 -58.9 -32.3 49.2 45.9 58.7 236 236 A I H <> S+ 0 0 0 -3,-1.3 4,-1.4 -4,-0.2 -1,-0.2 0.912 113.2 38.2 -65.2 -43.5 51.4 47.6 56.1 237 237 A I H X S+ 0 0 0 -4,-0.8 4,-2.5 -3,-0.3 -2,-0.2 0.871 113.2 56.1 -75.9 -38.2 48.9 50.5 55.8 238 238 A N H X S+ 0 0 2 -4,-3.1 4,-2.4 1,-0.2 -2,-0.2 0.909 107.8 49.7 -59.8 -41.2 48.0 50.5 59.5 239 239 A K H X S+ 0 0 23 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.911 109.5 51.4 -63.9 -41.9 51.7 51.0 60.3 240 240 A A H X S+ 0 0 0 -4,-1.4 4,-2.4 1,-0.2 -2,-0.2 0.916 110.8 48.2 -61.1 -43.3 51.9 53.8 57.8 241 241 A A H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.905 110.1 51.8 -64.2 -42.2 48.9 55.5 59.4 242 242 A Y H X>S+ 0 0 57 -4,-2.4 4,-3.2 -37,-0.3 5,-0.6 0.911 111.1 48.2 -60.5 -43.1 50.4 55.1 62.9 243 243 A L H X5S+ 0 0 3 -4,-2.4 4,-1.9 3,-0.2 -2,-0.2 0.908 107.6 54.5 -65.6 -42.5 53.7 56.7 61.7 244 244 A I H <5S+ 0 0 1 -4,-2.4 14,-2.8 -5,-0.2 15,-0.4 0.925 119.3 34.6 -57.6 -43.0 51.9 59.6 60.1 245 245 A S H <5S+ 0 0 4 -4,-2.1 14,-2.0 12,-0.3 -2,-0.2 0.957 134.8 20.4 -77.2 -53.0 50.2 60.4 63.3 246 246 A Q H <5S- 0 0 92 -4,-3.2 11,-0.4 -5,-0.2 -3,-0.2 0.684 94.2-146.0 -93.8 -22.4 52.7 59.5 66.0 247 247 A G << + 0 0 11 -4,-1.9 2,-0.2 -5,-0.6 9,-0.2 -0.115 31.4 144.5 80.4 177.0 56.0 59.6 64.0 248 248 A G E -L 255 0E 35 7,-2.4 7,-2.6 -4,-0.1 2,-0.5 -0.741 51.3 -76.9 137.6 174.0 59.0 57.4 64.5 249 249 A T E -L 254 0E 93 5,-0.2 2,-0.5 -2,-0.2 5,-0.2 -0.954 42.6-179.2-113.9 121.3 61.8 55.6 62.7 250 250 A H E > S-L 253 0E 19 3,-2.5 3,-2.0 -2,-0.5 -2,-0.0 -0.982 70.5 -14.6-125.1 123.0 60.9 52.5 60.9 251 251 A Y T 3 S- 0 0 113 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.864 130.8 -51.7 53.2 39.0 63.5 50.4 58.9 252 252 A G T 3 S+ 0 0 67 1,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.409 113.7 117.2 82.7 -3.3 65.8 53.4 59.0 253 253 A V E < -L 250 0E 39 -3,-2.0 -3,-2.5 59,-0.1 2,-0.4 -0.884 55.0-144.9-103.3 124.6 63.3 55.9 57.7 254 254 A S E -L 249 0E 72 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.716 14.0-169.9 -92.9 134.8 62.4 58.8 60.0 255 255 A V E -L 248 0E 9 -7,-2.6 -7,-2.4 -2,-0.4 2,-0.6 -0.981 17.0-141.6-126.0 130.5 58.9 60.2 60.1 256 256 A V - 0 0 84 -2,-0.4 -9,-0.2 -9,-0.2 53,-0.1 -0.810 29.2-127.8 -89.6 118.9 57.7 63.4 61.9 257 257 A G - 0 0 30 -2,-0.6 -12,-0.3 -11,-0.4 -11,-0.2 -0.371 21.3-170.3 -68.5 145.3 54.3 62.8 63.3 258 258 A I - 0 0 25 -14,-2.8 4,-0.4 1,-0.2 -13,-0.2 0.345 45.9-104.5-115.9 3.3 51.5 65.3 62.6 259 259 A G > - 0 0 26 -14,-2.0 4,-1.5 -15,-0.4 -1,-0.2 0.009 28.9 -79.8 95.5 160.4 48.8 64.1 65.0 260 260 A R H > S+ 0 0 86 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.847 119.9 57.4 -67.8 -38.9 45.6 62.1 64.9 261 261 A D H > S+ 0 0 122 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.927 110.7 42.6 -60.9 -45.9 43.3 64.9 63.8 262 262 A K H > S+ 0 0 74 -4,-0.4 4,-2.6 2,-0.2 5,-0.2 0.851 110.6 56.9 -69.7 -33.9 45.3 65.6 60.6 263 263 A L H X S+ 0 0 0 -4,-1.5 4,-2.5 1,-0.2 5,-0.2 0.946 109.3 46.9 -60.3 -46.6 45.6 61.8 60.0 264 264 A G H X S+ 0 0 3 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.905 111.9 49.3 -61.7 -43.8 41.9 61.6 60.0 265 265 A K H X S+ 0 0 112 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.904 112.8 47.5 -63.9 -41.8 41.4 64.6 57.7 266 266 A I H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.934 116.4 42.0 -66.2 -47.2 43.9 63.3 55.2 267 267 A F H X S+ 0 0 1 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.832 112.0 53.9 -71.7 -31.2 42.5 59.8 55.1 268 268 A Y H X S+ 0 0 30 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.910 111.2 46.8 -68.7 -39.5 38.9 60.8 55.0 269 269 A R H X>S+ 0 0 74 -4,-1.8 4,-2.2 -5,-0.2 5,-0.6 0.918 112.2 49.7 -66.9 -42.5 39.6 63.1 52.0 270 270 A A H X>S+ 0 0 1 -4,-2.0 5,-2.4 1,-0.2 4,-1.6 0.936 113.1 47.9 -60.5 -45.5 41.5 60.3 50.3 271 271 A L H <5S+ 0 0 1 -4,-2.5 -118,-0.3 1,-0.2 -2,-0.2 0.894 119.9 35.9 -62.0 -44.4 38.6 57.9 50.9 272 272 A T H <5S+ 0 0 42 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.648 130.5 25.1 -88.5 -15.6 35.8 60.2 49.8 273 273 A Q H <5S+ 0 0 119 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.727 128.1 21.4-119.8 -30.9 37.5 62.0 46.9 274 274 A Y T < - 0 0 61 -2,-0.1 3,-1.6 -122,-0.1 -120,-0.1 -0.787 41.5 -87.7-129.2 172.4 38.2 53.9 43.7 277 277 A P T 3 S+ 0 0 62 0, 0.0 -121,-2.6 0, 0.0 -123,-0.1 0.795 125.2 38.1 -53.0 -32.8 37.1 50.3 43.8 278 278 A T T 3 S+ 0 0 98 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.201 80.3 142.2-107.9 16.9 40.3 49.0 42.4 279 279 A S < - 0 0 4 -3,-1.6 -115,-0.2 -126,-0.1 2,-0.2 -0.304 32.9-158.9 -59.9 136.6 42.9 51.3 44.1 280 280 A N > - 0 0 62 -119,-0.1 4,-1.9 -117,-0.1 5,-0.2 -0.471 36.8 -86.5-106.2-177.9 46.1 49.5 45.1 281 281 A F H > S+ 0 0 1 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.901 127.0 52.2 -56.7 -45.6 48.7 50.6 47.7 282 282 A S H > S+ 0 0 55 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.880 110.9 48.1 -60.3 -37.8 50.7 52.7 45.3 283 283 A Q H > S+ 0 0 91 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.817 107.0 56.5 -73.3 -28.9 47.5 54.6 44.4 284 284 A L H X S+ 0 0 0 -4,-1.9 4,-2.9 2,-0.2 5,-0.2 0.913 105.7 51.5 -66.5 -41.8 46.6 55.0 48.1 285 285 A R H X S+ 0 0 39 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.939 111.1 47.3 -58.6 -47.5 50.0 56.7 48.5 286 286 A A H X S+ 0 0 61 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.904 113.0 49.1 -60.2 -42.6 49.2 59.1 45.6 287 287 A A H X S+ 0 0 7 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.898 111.8 48.1 -64.9 -41.6 45.7 59.7 47.0 288 288 A A H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.903 112.4 48.6 -66.4 -42.2 47.0 60.5 50.5 289 289 A V H X S+ 0 0 25 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.917 112.5 48.2 -64.1 -43.3 49.7 62.8 49.2 290 290 A Q H X S+ 0 0 86 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.893 111.3 51.1 -64.6 -39.5 47.2 64.7 47.0 291 291 A S H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.918 110.9 46.9 -63.7 -45.4 44.8 65.0 50.0 292 292 A A H X>S+ 0 0 0 -4,-2.4 4,-3.1 1,-0.2 5,-0.5 0.870 111.9 52.9 -64.5 -35.7 47.5 66.4 52.2 293 293 A T H X5S+ 0 0 39 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.920 108.0 49.8 -65.0 -44.4 48.4 68.8 49.4 294 294 A D H <5S+ 0 0 66 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.900 120.2 36.8 -59.5 -42.9 44.8 70.0 49.0 295 295 A L H <5S+ 0 0 72 -4,-2.1 -2,-0.2 -5,-0.1 -1,-0.2 0.847 135.0 13.4 -81.2 -38.0 44.6 70.6 52.8 296 296 A Y H <5S- 0 0 62 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.497 106.7 -96.9-122.3 -5.5 48.0 71.9 53.7 297 297 A G ><< - 0 0 30 -4,-1.8 3,-1.6 -5,-0.5 6,-0.4 0.074 34.1 -87.8 101.0 147.1 50.0 72.8 50.6 298 298 A S T 3 S+ 0 0 85 1,-0.3 -1,-0.1 -5,-0.1 -5,-0.1 0.731 125.4 45.6 -62.8 -24.8 52.6 71.0 48.5 299 299 A T T 3 S+ 0 0 140 -3,-0.1 -1,-0.3 -6,-0.1 -2,-0.1 0.145 89.4 122.3-106.0 20.1 55.5 72.2 50.6 300 300 A S S <> S- 0 0 19 -3,-1.6 4,-1.7 1,-0.1 5,-0.1 -0.344 72.9-121.1 -81.4 161.9 53.9 71.5 54.0 301 301 A Q H > S+ 0 0 100 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.825 112.9 62.0 -67.5 -32.0 55.3 69.3 56.8 302 302 A E H > S+ 0 0 25 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.930 104.6 44.4 -60.2 -48.8 52.1 67.3 56.5 303 303 A V H > S+ 0 0 3 -6,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.903 112.4 53.7 -63.5 -40.2 52.8 66.3 52.9 304 304 A A H X S+ 0 0 42 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.910 108.1 49.3 -60.4 -44.0 56.4 65.5 53.8 305 305 A S H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.837 107.7 53.8 -66.2 -35.1 55.3 63.2 56.6 306 306 A V H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.931 110.7 46.6 -65.4 -43.9 52.9 61.3 54.4 307 307 A K H X S+ 0 0 91 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.919 113.0 49.3 -63.3 -43.9 55.6 60.6 51.9 308 308 A Q H X S+ 0 0 76 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.887 108.5 53.5 -62.7 -41.2 58.1 59.6 54.6 309 309 A A H X S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.926 111.6 44.0 -61.5 -47.3 55.5 57.2 56.2 310 310 A F H <>S+ 0 0 0 -4,-2.0 5,-2.6 1,-0.2 -1,-0.2 0.861 111.8 53.6 -68.3 -33.1 54.9 55.4 52.9 311 311 A D H ><5S+ 0 0 72 -4,-2.1 3,-1.4 1,-0.2 -2,-0.2 0.911 105.0 56.7 -64.4 -40.4 58.6 55.3 52.1 312 312 A A H 3<5S+ 0 0 1 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.842 110.3 42.2 -59.5 -37.3 59.1 53.7 55.6 313 313 A V T 3<5S- 0 0 0 -4,-1.3 -96,-3.2 2,-0.1 -1,-0.3 0.308 118.7-109.5 -94.3 9.0 56.7 50.8 54.8 314 314 A G T < 5 + 0 0 28 -3,-1.4 2,-0.7 -4,-0.2 -3,-0.2 0.713 68.3 142.9 75.2 22.7 58.1 50.4 51.3 315 315 A V < 0 0 4 -5,-2.6 -1,-0.2 1,-0.2 -2,-0.1 -0.863 360.0 360.0-101.9 110.8 55.1 51.7 49.3 316 316 A K 0 0 195 -2,-0.7 -1,-0.2 -5,-0.1 -5,-0.1 0.801 360.0 360.0 -99.5 360.0 56.2 53.6 46.2 317 ! 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 X 0 0 84 0, 0.0 -204,-0.1 0, 0.0 -206,-0.1 0.000 360.0 360.0 360.0 360.0 35.4 38.8 60.1