==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-NOV-08 3FCQ . COMPND 2 MOLECULE: THERMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THERMOPROTEOLYTICUS; . AUTHOR H.STEUBER,L.ENGLERT,K.SILBER,A.HEINE,G.KLEBE . 316 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12608.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 225 71.2 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 10.8 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 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 89 0, 0.0 2,-0.4 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 152.9 8.3 51.7 -0.3 2 2 A T + 0 0 128 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.787 360.0 102.5 -83.6 131.6 6.1 54.8 0.3 3 3 A G - 0 0 44 -2,-0.4 2,-0.4 23,-0.0 22,-0.2 -0.955 69.4 -62.7 179.5-160.5 6.4 56.0 4.0 4 4 A T E -A 24 0A 88 20,-2.0 20,-3.2 -2,-0.3 2,-0.2 -0.898 49.0-109.5-116.0 143.2 8.0 58.5 6.2 5 5 A S E +A 23 0A 66 -2,-0.4 18,-0.3 18,-0.2 2,-0.2 -0.511 45.1 170.5 -71.0 135.4 11.7 58.9 6.8 6 6 A T E -A 22 0A 32 16,-3.0 16,-2.4 -2,-0.2 2,-0.5 -0.735 31.7-120.2-133.5 176.6 12.9 57.9 10.2 7 7 A V E -A 21 0A 89 14,-0.2 14,-0.2 -2,-0.2 2,-0.2 -0.968 27.9-173.7-129.2 116.5 16.1 57.3 12.1 8 8 A G E -A 20 0A 2 12,-3.1 12,-2.4 -2,-0.5 2,-0.3 -0.423 11.6-143.3 -96.9 171.5 16.9 53.8 13.5 9 9 A V E +Ab 19 61A 31 51,-1.6 53,-3.0 10,-0.3 2,-0.3 -0.988 31.3 136.5-136.2 145.9 19.8 52.8 15.8 10 10 A G E -Ab 18 62A 0 8,-2.1 8,-2.5 -2,-0.3 2,-0.4 -0.923 45.4 -92.7-164.1-168.7 21.7 49.5 15.8 11 11 A R E -A 17 0A 107 51,-1.9 6,-0.2 -2,-0.3 60,-0.2 -0.987 31.8-138.4-126.1 137.4 25.1 47.9 16.0 12 12 A G > - 0 0 4 4,-2.8 3,-2.0 -2,-0.4 56,-0.2 -0.033 41.1 -80.3 -80.5-172.9 27.4 46.9 13.1 13 13 A V T 3 S+ 0 0 30 55,-0.5 55,-0.1 1,-0.3 122,-0.1 0.826 130.6 50.9 -58.3 -35.0 29.5 43.8 12.5 14 14 A L T 3 S- 0 0 86 54,-0.1 -1,-0.3 2,-0.1 -2,-0.0 0.341 122.3-105.3 -89.4 7.2 32.3 45.1 14.7 15 15 A G S < S+ 0 0 48 -3,-2.0 2,-0.4 1,-0.3 -2,-0.1 0.658 72.5 144.3 81.6 17.5 29.8 45.8 17.5 16 16 A D - 0 0 59 1,-0.0 -4,-2.8 2,-0.0 2,-0.3 -0.760 48.1-125.7 -93.3 136.2 29.8 49.6 17.0 17 17 A Q E +A 11 0A 128 -2,-0.4 2,-0.3 -6,-0.2 -6,-0.2 -0.538 37.8 163.0 -79.0 134.0 26.6 51.6 17.5 18 18 A K E -A 10 0A 16 -8,-2.5 -8,-2.1 -2,-0.3 2,-0.3 -0.999 36.7-116.3-147.5 155.6 25.4 53.8 14.7 19 19 A N E -A 9 0A 102 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.3 -0.648 31.6-163.8 -82.0 146.1 22.3 55.6 13.6 20 20 A I E -A 8 0A 3 -12,-2.4 -12,-3.1 -2,-0.3 2,-0.5 -0.996 21.9-117.1-136.3 144.6 20.7 54.6 10.2 21 21 A N E +A 7 0A 42 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.660 44.3 170.2 -79.4 120.3 18.2 56.2 8.0 22 22 A T E -A 6 0A 1 -16,-2.4 -16,-3.0 -2,-0.5 2,-0.4 -0.694 29.3-128.1-122.2 178.5 15.0 54.1 7.7 23 23 A T E -AC 5 29A 0 6,-1.9 6,-3.0 -18,-0.3 2,-0.5 -0.998 18.9-142.4-126.4 131.2 11.5 54.4 6.3 24 24 A Y E +AC 4 28A 94 -20,-3.2 -20,-2.0 -2,-0.4 4,-0.2 -0.817 39.4 137.7-101.0 134.0 8.3 53.7 8.3 25 25 A S S S- 0 0 41 2,-2.8 2,-2.5 -2,-0.5 -2,-0.0 -0.575 94.3 -48.0-166.7 89.0 5.3 52.0 6.9 26 26 A T S S+ 0 0 111 -2,-0.1 2,-0.2 32,-0.0 -2,-0.1 -0.357 140.6 35.7 69.4 -56.5 3.8 49.5 9.3 27 27 A Y S S- 0 0 114 -2,-2.5 -2,-2.8 -4,-0.1 2,-0.6 -0.727 94.4-109.1-106.5 167.4 7.4 48.2 9.7 28 28 A Y E -CD 24 57A 57 29,-2.9 29,-2.0 -2,-0.2 2,-0.3 -0.898 39.5-160.5 -96.6 119.1 10.7 50.1 9.6 29 29 A Y E -CD 23 56A 47 -6,-3.0 2,-2.0 -2,-0.6 -6,-1.9 -0.754 28.8-114.3-100.7 149.5 12.5 49.4 6.4 30 30 A L S S+ 0 0 0 25,-2.1 11,-2.4 11,-0.3 2,-0.4 -0.593 72.3 128.9 -77.6 81.2 16.2 49.8 5.6 31 31 A Q E -E 40 0B 9 -2,-2.0 2,-0.7 9,-0.2 9,-0.2 -0.946 44.8-159.2-139.7 110.8 15.4 52.5 3.0 32 32 A D E +E 39 0B 2 7,-2.9 7,-1.7 -2,-0.4 3,-0.5 -0.883 12.0 178.6 -96.3 110.2 17.4 55.8 3.3 33 33 A N + 0 0 58 -2,-0.7 -1,-0.1 -11,-0.3 5,-0.1 0.430 67.0 81.4 -91.0 -1.3 15.5 58.6 1.6 34 34 A T S S+ 0 0 82 1,-0.1 2,-0.5 5,-0.1 -1,-0.2 0.557 86.0 60.2 -82.3 -11.2 18.0 61.3 2.5 35 35 A R S > S- 0 0 48 -3,-0.5 3,-2.0 4,-0.1 -1,-0.1 -0.940 111.5 -61.3-125.0 115.2 20.4 60.4 -0.3 36 36 A G T 3 S- 0 0 30 -2,-0.5 3,-0.1 1,-0.3 62,-0.1 -0.254 111.1 -20.4 59.2-138.8 19.6 60.5 -4.0 37 37 A D T 3 S- 0 0 107 60,-1.1 -1,-0.3 1,-0.3 62,-0.2 0.047 119.6 -71.0 -94.5 22.8 16.7 58.2 -5.1 38 38 A G < - 0 0 2 -3,-2.0 62,-2.3 60,-0.1 2,-0.5 -0.016 32.1-117.8 114.0 144.9 17.2 56.1 -2.1 39 39 A I E -Ef 32 100B 0 -7,-1.7 -7,-2.9 60,-0.2 2,-0.4 -1.000 35.5-170.3-116.5 126.7 19.6 53.6 -0.5 40 40 A F E -Ef 31 101B 20 60,-3.0 62,-2.1 -2,-0.5 2,-0.4 -0.981 9.3-162.7-124.6 127.2 17.9 50.2 -0.0 41 41 A T E - f 0 102B 0 -11,-2.4 14,-2.8 -2,-0.4 -11,-0.3 -0.937 12.6-163.4-118.4 134.9 19.2 47.2 1.9 42 42 A Y E -Gf 54 103B 26 60,-3.2 62,-2.5 -2,-0.4 2,-0.6 -0.809 19.7-127.9-118.6 153.0 17.8 43.7 1.4 43 43 A D E -Gf 53 104B 21 10,-2.7 10,-2.0 -2,-0.3 62,-0.2 -0.920 15.1-175.8-100.0 114.4 17.8 40.3 3.2 44 44 A A > - 0 0 3 60,-2.7 3,-2.1 -2,-0.6 5,-0.3 0.548 31.6-141.9 -86.5 -6.2 18.9 37.4 1.0 45 45 A K T 3 - 0 0 105 59,-0.3 61,-0.1 1,-0.3 60,-0.1 0.760 61.8 -58.1 57.2 34.7 18.1 35.0 4.0 46 46 A Y T 3 S+ 0 0 105 59,-2.5 -1,-0.3 1,-0.3 2,-0.2 0.504 117.3 102.6 73.8 7.8 21.1 32.7 3.3 47 47 A R S < S- 0 0 177 -3,-2.1 60,-2.1 58,-0.3 -1,-0.3 -0.470 74.4-123.3-108.4-174.9 19.9 31.9 -0.2 48 48 A T + 0 0 78 58,-0.2 2,-0.3 -2,-0.2 -3,-0.1 0.343 69.7 112.0-117.7 10.7 21.1 33.2 -3.6 49 49 A T - 0 0 96 -5,-0.3 -2,-0.1 2,-0.1 58,-0.1 -0.663 70.0 -99.3 -81.4 138.4 18.0 34.7 -5.2 50 50 A L S S- 0 0 55 -2,-0.3 -2,-0.1 1,-0.2 -6,-0.0 -0.920 82.1 -2.6-127.1 150.6 18.3 38.4 -5.4 51 51 A P S S- 0 0 43 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.988 81.0-169.0 -81.7 -10.9 17.7 41.0 -4.2 52 52 A G - 0 0 33 -10,-0.1 2,-0.4 -8,-0.1 -8,-0.2 -0.770 48.5 -21.4 97.3-153.1 15.6 39.1 -1.6 53 53 A S E -G 43 0B 52 -10,-2.0 -10,-2.7 -2,-0.3 -8,-0.1 -0.818 66.5-107.9 -99.4 135.7 13.3 41.1 0.7 54 54 A L E -G 42 0B 36 -2,-0.4 -12,-0.3 -12,-0.2 2,-0.2 -0.388 55.8 -96.7 -55.3 131.5 13.6 44.8 1.6 55 55 A W - 0 0 10 -14,-2.8 -25,-2.1 -25,-0.3 2,-0.4 -0.380 48.9-171.1 -67.8 124.1 14.8 44.7 5.1 56 56 A A E -D 29 0A 45 -2,-0.2 2,-0.4 -27,-0.2 -27,-0.2 -0.907 9.0-179.8-119.3 138.2 11.9 45.1 7.6 57 57 A D E -D 28 0A 23 -29,-2.0 -29,-2.9 -2,-0.4 3,-0.1 -0.998 24.6-141.6-140.5 135.1 12.1 45.6 11.4 58 58 A A S S+ 0 0 76 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.806 95.7 21.5 -71.5 -32.1 9.3 45.9 13.9 59 59 A D S S- 0 0 91 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.384 96.6-113.1-124.5 10.5 10.8 48.5 16.2 60 60 A N S S+ 0 0 21 1,-0.2 -51,-1.6 -32,-0.2 2,-0.5 0.610 81.2 117.9 70.1 14.1 13.6 50.5 14.3 61 61 A Q E -b 9 0A 106 -53,-0.2 2,-0.3 -51,-0.0 -2,-0.3 -0.964 43.0-172.6-112.0 123.1 16.2 49.0 16.7 62 62 A F E +b 10 0A 0 -53,-3.0 -51,-1.9 -2,-0.5 9,-0.1 -0.481 40.6 121.1-120.0 59.1 18.9 46.8 14.9 63 63 A F + 0 0 59 -2,-0.3 -1,-0.2 -53,-0.3 2,-0.1 0.301 38.8 111.2-104.4 8.3 20.9 45.2 17.6 64 64 A A S >> S- 0 0 51 -3,-0.2 4,-1.0 1,-0.1 3,-0.8 -0.480 77.6-119.1 -75.2 154.2 20.4 41.5 16.9 65 65 A S G >4 S+ 0 0 114 1,-0.2 3,-1.0 2,-0.2 -1,-0.1 0.911 116.6 57.0 -56.6 -39.5 23.4 39.6 15.6 66 66 A Y G 34 S+ 0 0 64 1,-0.2 4,-0.4 2,-0.1 -1,-0.2 0.741 104.2 54.0 -61.8 -27.3 21.4 38.9 12.4 67 67 A D G X> S+ 0 0 17 -3,-0.8 4,-2.3 1,-0.2 3,-0.7 0.764 85.3 84.7 -78.6 -23.3 20.9 42.6 11.9 68 68 A A H S+ 0 0 4 0, 0.0 4,-2.3 0, 0.0 -1,-0.3 0.880 113.6 49.7 -60.5 -32.0 25.6 43.0 8.3 70 70 A A H <> S+ 0 0 0 -3,-0.7 4,-2.4 -4,-0.4 5,-0.3 0.900 107.1 54.1 -70.5 -41.4 22.5 45.0 7.2 71 71 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 -60,-0.2 5,-0.2 0.946 114.4 40.9 -56.3 -46.0 23.3 47.9 9.5 72 72 A D H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.4 0.889 111.9 53.2 -78.5 -36.6 26.8 48.2 8.0 73 73 A A H X S+ 0 0 0 -4,-2.3 4,-1.6 -5,-0.3 -1,-0.2 0.931 115.5 42.8 -56.8 -42.5 25.9 47.6 4.4 74 74 A H H X S+ 0 0 3 -4,-2.4 4,-1.7 -5,-0.2 -2,-0.2 0.949 117.3 44.4 -70.2 -47.6 23.3 50.3 4.7 75 75 A Y H X S+ 0 0 97 -4,-2.6 4,-2.2 -5,-0.3 -2,-0.2 0.926 114.4 47.0 -67.2 -45.1 25.4 52.8 6.6 76 76 A Y H X S+ 0 0 28 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.837 106.4 58.6 -75.4 -26.2 28.6 52.4 4.6 77 77 A A H X S+ 0 0 0 -4,-1.6 4,-2.5 -5,-0.4 -1,-0.2 0.900 107.4 48.6 -61.4 -39.3 26.7 52.7 1.4 78 78 A G H X S+ 0 0 1 -4,-1.7 4,-2.7 1,-0.2 -2,-0.2 0.933 110.0 50.9 -65.0 -41.4 25.5 56.1 2.7 79 79 A V H X S+ 0 0 15 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.921 111.4 48.2 -57.9 -42.9 29.1 57.1 3.6 80 80 A T H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.916 109.7 52.2 -67.2 -41.9 30.2 56.1 0.1 81 81 A Y H X S+ 0 0 12 -4,-2.5 4,-2.5 1,-0.2 5,-0.3 0.929 109.6 50.8 -52.7 -51.7 27.4 58.1 -1.5 82 82 A D H X S+ 0 0 40 -4,-2.7 4,-3.1 1,-0.2 5,-0.5 0.922 107.8 52.6 -57.4 -42.3 28.5 61.1 0.6 83 83 A Y H X>S+ 0 0 11 -4,-2.3 4,-2.6 1,-0.2 5,-0.8 0.964 111.4 44.2 -60.3 -51.5 32.1 60.7 -0.6 84 84 A Y H X5S+ 0 0 4 -4,-2.5 6,-2.8 3,-0.2 4,-1.0 0.900 119.8 42.2 -64.0 -34.3 31.3 60.7 -4.3 85 85 A K H X5S+ 0 0 91 -4,-2.5 4,-1.0 4,-0.3 -2,-0.2 0.963 122.1 36.9 -75.5 -47.9 28.8 63.6 -4.0 86 86 A N H <5S+ 0 0 97 -4,-3.1 -3,-0.2 -5,-0.3 -2,-0.2 0.864 128.1 33.0 -72.8 -37.8 30.8 65.8 -1.6 87 87 A V H <5S+ 0 0 68 -4,-2.6 -3,-0.2 -5,-0.5 -2,-0.2 0.850 136.3 17.8 -92.6 -38.5 34.3 65.1 -3.0 88 88 A H H < - 0 0 55 -2,-0.5 6,-2.2 4,-0.2 4,-0.5 -0.801 64.0 -44.3 -93.8 104.9 25.4 61.8 -7.6 92 92 A S T >4 S- 0 0 6 -2,-0.8 3,-1.1 -11,-0.2 7,-0.1 0.047 93.4 -55.9 54.7-171.1 25.2 58.0 -7.0 93 93 A Y T 34 S+ 0 0 19 5,-0.3 58,-0.2 1,-0.3 -1,-0.2 0.814 138.1 45.4 -75.7 -23.5 27.0 55.5 -9.2 94 94 A D T 34 S- 0 0 46 -3,-0.2 -1,-0.3 4,-0.1 -2,-0.2 0.426 109.2-116.2 -97.5 4.4 25.3 56.6 -12.4 95 95 A G S << S+ 0 0 35 -3,-1.1 -4,-0.2 -4,-0.5 -3,-0.2 0.481 103.8 78.2 76.1 0.2 25.8 60.4 -11.9 96 96 A N S S- 0 0 122 -5,-0.2 -4,-0.2 -6,-0.1 -3,-0.1 0.023 113.9 -94.8-134.1 31.8 22.0 60.7 -11.8 97 97 A N - 0 0 34 -6,-2.2 -60,-1.1 1,-0.2 -5,-0.2 0.796 53.7-173.2 61.9 37.0 21.1 59.5 -8.2 98 98 A A - 0 0 17 -7,-0.5 -5,-0.3 1,-0.1 -61,-0.2 -0.295 36.8 -95.0 -52.3 143.0 20.3 55.9 -9.2 99 99 A A - 0 0 16 -62,-0.2 2,-0.6 -63,-0.1 -60,-0.2 -0.393 37.3-135.8 -60.5 137.8 18.9 53.9 -6.3 100 100 A I E -f 39 0B 1 -62,-2.3 -60,-3.0 -3,-0.1 2,-0.4 -0.885 23.8-170.4-101.4 118.9 21.6 52.0 -4.4 101 101 A R E +f 40 0B 93 -2,-0.6 19,-2.7 17,-0.3 2,-0.4 -0.916 8.2 178.2-114.2 137.0 20.7 48.5 -3.5 102 102 A S E -fh 41 120B 0 -62,-2.1 -60,-3.2 -2,-0.4 2,-0.4 -0.994 11.5-159.4-130.9 139.4 22.5 46.0 -1.3 103 103 A S E -fh 42 121B 0 17,-2.2 19,-2.5 -2,-0.4 3,-0.2 -0.970 12.7-171.6-114.3 137.2 21.7 42.4 -0.2 104 104 A V E +f 43 0B 0 -62,-2.5 -60,-2.7 -2,-0.4 -59,-0.3 -0.668 62.8 45.3-117.9 177.4 23.2 40.8 2.9 105 105 A H S S+ 0 0 6 17,-0.3 -59,-2.5 -2,-0.2 2,-0.5 0.892 75.6 177.3 54.8 40.8 23.2 37.3 4.2 106 106 A Y - 0 0 32 16,-2.1 18,-0.5 -3,-0.2 4,-0.4 -0.644 49.3 -33.8 -77.7 123.9 23.9 36.0 0.7 107 107 A S S S- 0 0 32 -60,-2.1 2,-0.4 -2,-0.5 -60,-0.1 -0.122 92.9 -60.5 63.5-162.5 24.3 32.2 0.5 108 108 A Q S S- 0 0 157 1,-0.1 3,-0.1 15,-0.1 18,-0.1 -0.981 109.9 -12.4-122.9 127.4 25.8 30.2 3.4 109 109 A G S S+ 0 0 39 -2,-0.4 2,-0.6 16,-0.3 17,-0.3 0.797 85.6 174.8 60.3 29.3 29.4 30.8 4.6 110 110 A Y - 0 0 65 -4,-0.4 15,-1.8 15,-0.3 2,-0.4 -0.603 22.6-162.2 -81.8 114.5 30.0 32.9 1.5 111 111 A N + 0 0 39 -2,-0.6 2,-0.3 -3,-0.1 -1,-0.1 -0.103 59.8 71.9 -88.9 35.9 33.5 34.4 1.6 112 112 A N - 0 0 84 -2,-0.4 11,-2.2 18,-0.0 2,-0.3 -0.926 53.4-157.6-141.0 169.4 32.9 37.1 -1.0 113 113 A A E +I 122 0B 17 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.962 26.7 161.9-139.2 151.9 31.2 40.4 -1.9 114 114 A F E -I 121 0B 56 7,-2.3 7,-2.3 -2,-0.3 2,-0.5 -0.987 42.0-115.8-161.3 168.6 30.4 41.7 -5.4 115 115 A W E -I 120 0B 26 -2,-0.3 5,-0.2 5,-0.2 -13,-0.0 -0.984 23.7-163.2-110.0 121.8 28.5 44.0 -7.7 116 116 A N - 0 0 71 3,-2.2 4,-0.1 -2,-0.5 -1,-0.1 0.194 56.6 -87.1 -97.1 15.8 26.2 41.9 -10.0 117 117 A G S S+ 0 0 43 2,-0.3 3,-0.1 1,-0.0 -2,-0.0 0.142 125.1 37.5 99.7 -16.4 25.6 44.6 -12.6 118 118 A S S S+ 0 0 85 1,-0.4 -17,-0.3 -17,-0.0 2,-0.3 0.513 119.5 6.1-137.3 -18.3 22.6 46.0 -10.7 119 119 A E S S- 0 0 12 -19,-0.1 -3,-2.2 -16,-0.0 -1,-0.4 -0.969 71.0 -94.1-161.9 164.9 23.3 45.8 -6.9 120 120 A M E -hI 102 115B 0 -19,-2.7 -17,-2.2 -2,-0.3 2,-0.4 -0.685 34.6-163.2 -90.8 147.5 25.8 45.0 -4.2 121 121 A V E -hI 103 114B 0 -7,-2.3 -7,-2.3 -2,-0.3 2,-0.5 -1.000 3.1-167.1-136.3 127.9 25.9 41.6 -2.6 122 122 A Y E - 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0 0 21 -5,-1.8 -1,-0.3 -6,-0.1 -2,-0.1 -0.784 60.1-103.4 -97.2 142.1 50.7 40.2 -5.5 214 214 A P - 0 0 10 0, 0.0 25,-0.2 0, 0.0 3,-0.1 -0.259 25.9-174.0 -65.1 146.8 53.1 41.9 -8.0 215 215 A D S S+ 0 0 14 1,-0.2 2,-0.3 -7,-0.1 18,-0.0 0.139 73.5 48.8-122.4 15.4 54.4 45.4 -7.3 216 216 A H S > S- 0 0 38 98,-0.1 3,-2.4 1,-0.1 98,-0.2 -0.977 79.9-124.2-155.6 142.1 56.1 45.7 -10.7 217 217 A Y G > S+ 0 0 57 96,-2.7 3,-1.7 -2,-0.3 97,-0.1 0.797 110.5 65.1 -56.5 -30.6 55.1 45.1 -14.3 218 218 A S G 3 S+ 0 0 85 1,-0.3 -1,-0.3 95,-0.2 96,-0.1 0.706 102.6 49.3 -69.9 -15.3 57.9 42.7 -14.8 219 219 A K G < S+ 0 0 118 -3,-2.4 -1,-0.3 2,-0.1 -2,-0.2 0.113 82.3 139.6-106.9 15.6 56.2 40.5 -12.2 220 220 A R < - 0 0 101 -3,-1.7 2,-0.4 1,-0.1 -3,-0.1 -0.291 54.0-121.2 -63.4 142.5 52.8 40.6 -13.8 221 221 A Y + 0 0 61 8,-0.2 12,-0.1 1,-0.1 -1,-0.1 -0.673 29.0 177.7 -84.0 132.3 50.7 37.4 -13.9 222 222 A T + 0 0 121 -2,-0.4 -1,-0.1 -63,-0.0 7,-0.1 0.266 43.3 104.6-124.3 16.3 49.8 36.2 -17.4 223 223 A G S S- 0 0 28 1,-0.1 -2,-0.0 2,-0.0 0, 0.0 0.053 78.9-106.8 -80.1-163.7 47.9 33.0 -16.8 224 224 A T S >> S+ 0 0 130 4,-0.1 4,-0.7 3,-0.1 3,-0.6 0.548 76.7 111.8-109.8 -7.9 44.2 32.5 -17.0 225 225 A Q H >> S+ 0 0 139 1,-0.2 4,-2.3 2,-0.2 3,-1.1 -0.284 81.5 16.8 -60.0 155.3 43.2 32.2 -13.3 226 226 A D H 3> S- 0 0 55 1,-0.3 4,-2.7 2,-0.2 5,-0.3 0.877 138.1 -56.4 53.5 42.6 41.1 35.0 -11.7 227 227 A N H <4 S- 0 0 87 -3,-0.6 -68,-2.4 1,-0.2 -1,-0.3 0.872 114.3 -39.6 57.7 34.9 40.1 36.4 -15.1 228 228 A G H << S- 0 0 4 -3,-1.1 -1,-0.2 -4,-0.7 -2,-0.2 0.863 115.1 -54.3 81.2 33.0 43.7 36.8 -16.1 229 229 A G H >X>S+ 0 0 0 -4,-2.3 4,-2.9 3,-0.1 3,-1.7 0.779 78.1 158.7 77.8 34.4 44.8 37.9 -12.6 230 230 A V T 3<5S+ 0 0 0 -4,-2.7 4,-0.3 1,-0.3 -64,-0.1 0.845 81.1 40.9 -64.1 -29.7 42.5 40.9 -12.0 231 231 A H T 345S+ 0 0 58 -5,-0.3 -1,-0.3 2,-0.1 -5,-0.1 0.386 122.2 44.7 -92.2 2.7 42.9 40.7 -8.2 232 232 A I T X45S+ 0 0 37 -3,-1.7 3,-2.0 -6,-0.2 4,-0.2 0.773 112.1 43.6-109.7 -62.1 46.7 40.0 -8.6 233 233 A N T >X5S+ 0 0 7 -4,-2.9 3,-1.4 1,-0.3 4,-0.9 0.655 95.9 81.2 -70.2 -11.7 47.9 42.5 -11.3 234 234 A S H 3> S+ 0 0 2 -3,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.828 89.9 59.4 -65.0 -25.3 48.8 45.3 -7.1 236 236 A I H <> S+ 0 0 0 -3,-1.4 4,-1.6 -4,-0.2 -1,-0.2 0.931 113.7 36.1 -67.5 -42.1 50.9 47.0 -9.8 237 237 A I H X S+ 0 0 0 -4,-0.9 4,-2.5 2,-0.2 5,-0.2 0.894 114.7 55.9 -78.8 -37.8 48.4 49.8 -10.1 238 238 A N H X S+ 0 0 1 -4,-3.0 4,-2.7 1,-0.2 5,-0.2 0.928 108.3 49.3 -57.2 -43.6 47.6 49.9 -6.4 239 239 A K H X S+ 0 0 23 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.925 109.4 51.6 -63.0 -42.0 51.3 50.4 -5.7 240 240 A A H X S+ 0 0 0 -4,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.906 111.4 47.2 -58.7 -42.5 51.5 53.2 -8.2 241 241 A A H X S+ 0 0 0 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.895 110.7 51.8 -67.7 -40.1 48.5 54.9 -6.6 242 242 A Y H X S+ 0 0 54 -4,-2.7 4,-3.8 -37,-0.3 5,-0.5 0.937 111.4 47.5 -58.1 -46.4 50.0 54.5 -3.1 243 243 A L H X S+ 0 0 2 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.925 107.7 54.9 -67.2 -40.0 53.2 56.0 -4.3 244 244 A I H < S+ 0 0 0 -4,-2.3 14,-2.6 -5,-0.2 15,-0.4 0.919 119.3 35.1 -56.5 -40.2 51.5 58.9 -6.0 245 245 A S H < S+ 0 0 5 -4,-1.9 14,-1.9 12,-0.2 -2,-0.2 0.930 133.4 21.4 -79.8 -48.0 49.8 59.7 -2.7 246 246 A Q H < S- 0 0 83 -4,-3.8 11,-0.3 -5,-0.2 -3,-0.2 0.603 93.9-139.2-104.0 -12.6 52.4 58.9 -0.1 247 247 A G < + 0 0 11 -4,-2.3 2,-0.2 -5,-0.5 9,-0.2 -0.066 33.6 148.5 77.5 173.8 55.7 59.0 -1.9 248 248 A G E -L 255 0E 34 7,-2.0 7,-2.9 -4,-0.1 2,-0.5 -0.751 48.2 -88.3 146.2 174.2 58.6 56.5 -1.5 249 249 A T E -L 254 0E 91 5,-0.2 2,-0.5 -2,-0.2 5,-0.3 -0.983 40.3-177.3-116.6 124.2 61.5 54.9 -3.4 250 250 A H E > S-L 253 0E 17 3,-2.7 3,-1.8 -2,-0.5 -2,-0.0 -0.980 70.6 -15.5-131.9 121.0 60.6 51.6 -5.1 251 251 A Y T 3 S- 0 0 120 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.876 132.3 -51.1 47.2 40.6 63.1 49.5 -6.9 252 252 A G T 3 S+ 0 0 68 1,-0.2 2,-0.6 -3,-0.0 -1,-0.3 0.438 113.0 118.6 88.8 -2.5 65.4 52.6 -6.8 253 253 A V E < -L 250 0E 48 -3,-1.8 -3,-2.7 59,-0.1 2,-0.3 -0.884 53.8-145.1-104.4 122.2 62.9 55.1 -8.2 254 254 A S E -L 249 0E 74 -2,-0.6 2,-0.4 -5,-0.3 -5,-0.2 -0.683 12.1-167.0 -88.5 135.3 61.9 58.0 -5.9 255 255 A V E -L 248 0E 9 -7,-2.9 -7,-2.0 -2,-0.3 2,-0.6 -0.989 16.0-140.6-122.0 127.2 58.3 59.4 -6.0 256 256 A V - 0 0 73 -2,-0.4 -9,-0.2 -9,-0.2 53,-0.1 -0.790 28.5-131.3 -82.4 116.8 57.4 62.7 -4.4 257 257 A G - 0 0 32 -2,-0.6 -12,-0.2 -11,-0.3 -11,-0.2 -0.392 22.4-172.2 -75.8 151.3 54.0 62.1 -2.8 258 258 A I - 0 0 26 -14,-2.6 4,-0.4 1,-0.2 -13,-0.2 0.326 46.2-103.4-120.3 2.8 51.2 64.7 -3.4 259 259 A G > - 0 0 26 -14,-1.9 4,-2.1 -15,-0.4 -1,-0.2 0.048 30.5 -78.5 95.0 155.3 48.5 63.4 -1.0 260 260 A R H > S+ 0 0 93 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.848 120.4 56.5 -63.0 -40.4 45.3 61.4 -1.1 261 261 A D H > S+ 0 0 125 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.939 110.7 43.7 -64.5 -42.0 43.0 64.2 -2.2 262 262 A K H > S+ 0 0 70 -4,-0.4 4,-2.8 2,-0.2 5,-0.2 0.890 111.4 54.9 -70.6 -36.5 45.0 64.9 -5.3 263 263 A L H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 5,-0.3 0.937 110.0 47.6 -52.9 -47.1 45.4 61.1 -6.0 264 264 A G H X S+ 0 0 3 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.907 111.3 49.3 -64.9 -41.0 41.6 60.9 -5.8 265 265 A K H X S+ 0 0 85 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.922 113.5 46.9 -64.7 -42.9 41.1 63.9 -8.2 266 266 A I H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.956 116.3 42.0 -66.5 -45.1 43.5 62.5 -10.7 267 267 A F H X S+ 0 0 0 -4,-2.7 4,-2.6 -5,-0.2 -1,-0.2 0.867 112.6 54.0 -73.9 -30.1 42.1 59.0 -10.8 268 268 A Y H X S+ 0 0 33 -4,-2.3 4,-2.1 -5,-0.3 -1,-0.2 0.943 111.2 46.2 -65.1 -43.8 38.5 60.2 -10.7 269 269 A R H X>S+ 0 0 90 -4,-2.2 4,-2.4 -5,-0.2 5,-0.6 0.918 113.0 49.5 -62.7 -45.1 39.2 62.3 -13.8 270 270 A A H X>S+ 0 0 0 -4,-2.5 5,-2.9 -5,-0.2 4,-1.7 0.945 112.0 49.0 -57.3 -45.4 41.0 59.5 -15.5 271 271 A L H <5S+ 0 0 1 -4,-2.6 -118,-0.4 1,-0.2 -2,-0.2 0.886 121.4 32.9 -61.6 -40.1 38.1 57.1 -14.8 272 272 A T H <5S+ 0 0 35 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.621 131.3 25.2 -99.4 -13.3 35.4 59.4 -16.0 273 273 A Q H <5S+ 0 0 125 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.620 128.7 22.0-122.5 -20.5 37.1 61.3 -18.9 274 274 A Y T < - 0 0 59 -122,-0.1 3,-1.8 -120,-0.0 -120,-0.1 -0.782 40.7 -89.1-129.7 171.5 37.8 53.1 -22.0 277 277 A P T 3 S+ 0 0 63 0, 0.0 -121,-2.5 0, 0.0 -123,-0.1 0.802 125.7 40.5 -55.4 -29.6 36.6 49.5 -21.7 278 278 A T T 3 S+ 0 0 99 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.233 80.9 141.7-106.0 15.9 39.8 48.2 -23.3 279 279 A S < - 0 0 4 -3,-1.8 -115,-0.2 -126,-0.1 2,-0.2 -0.320 32.9-159.4 -58.7 138.2 42.4 50.4 -21.6 280 280 A N > - 0 0 62 -120,-0.1 4,-2.3 -119,-0.1 5,-0.2 -0.450 37.2 -88.3-102.4-177.3 45.7 48.7 -20.6 281 281 A F H > S+ 0 0 1 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.902 126.3 52.1 -60.3 -40.8 48.2 49.8 -18.0 282 282 A S H > S+ 0 0 54 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.892 111.3 48.9 -63.9 -38.3 50.2 51.9 -20.4 283 283 A Q H > S+ 0 0 92 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.853 106.9 55.2 -70.4 -31.6 47.0 53.7 -21.4 284 284 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.3 0.929 105.6 53.7 -65.0 -41.7 46.1 54.2 -17.7 285 285 A R H X S+ 0 0 37 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.948 110.0 46.3 -52.3 -51.3 49.5 55.9 -17.3 286 286 A A H X S+ 0 0 62 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.884 112.4 51.3 -62.5 -38.0 48.7 58.3 -20.2 287 287 A A H X S+ 0 0 8 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.911 110.8 46.8 -64.9 -43.5 45.3 59.0 -18.8 288 288 A A H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 5,-0.2 0.898 113.1 49.6 -67.6 -38.8 46.5 59.8 -15.3 289 289 A V H X S+ 0 0 25 -4,-2.5 4,-2.3 -5,-0.3 -2,-0.2 0.941 113.7 45.6 -63.4 -43.1 49.2 62.0 -16.8 290 290 A Q H X S+ 0 0 83 -4,-2.5 4,-2.6 -5,-0.2 -2,-0.2 0.897 112.9 51.1 -67.4 -36.8 46.7 63.9 -18.9 291 291 A S H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.925 111.3 46.3 -64.8 -45.3 44.3 64.1 -16.0 292 292 A A H X>S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 5,-0.6 0.855 112.0 52.9 -65.5 -35.1 47.0 65.6 -13.7 293 293 A T H X5S+ 0 0 38 -4,-2.3 4,-1.8 -5,-0.2 -2,-0.2 0.923 109.3 48.5 -65.0 -45.3 48.0 67.9 -16.6 294 294 A D H <5S+ 0 0 60 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.891 120.1 37.9 -54.9 -44.9 44.3 69.1 -16.9 295 295 A L H <5S+ 0 0 64 -4,-2.1 -2,-0.2 -5,-0.1 -1,-0.2 0.850 135.3 12.3 -81.6 -38.3 44.1 69.6 -13.1 296 296 A Y H <5S- 0 0 52 -4,-2.9 -3,-0.2 -5,-0.1 -2,-0.2 0.469 108.0 -94.5-126.8 -8.9 47.5 71.0 -12.1 297 297 A G ><< - 0 0 30 -4,-1.8 3,-2.4 -5,-0.6 6,-0.4 0.161 33.8 -87.2 102.5 141.3 49.4 72.0 -15.3 298 298 A S T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -5,-0.2 -5,-0.1 0.739 126.6 45.1 -50.2 -34.1 51.9 70.4 -17.6 299 299 A T T 3 S+ 0 0 137 -3,-0.1 -1,-0.3 -6,-0.1 -2,-0.1 0.321 88.6 125.8 -96.3 7.8 54.8 71.6 -15.4 300 300 A S S <> S- 0 0 14 -3,-2.4 4,-1.9 1,-0.1 3,-0.2 -0.241 70.4-124.8 -72.8 155.6 53.3 70.7 -12.0 301 301 A Q H > S+ 0 0 91 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.884 113.2 62.3 -51.6 -40.4 54.9 68.5 -9.3 302 302 A E H > S+ 0 0 23 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.875 103.3 45.1 -58.5 -43.0 51.6 66.5 -9.7 303 303 A V H > S+ 0 0 4 -6,-0.4 4,-1.9 -3,-0.2 -1,-0.2 0.928 113.9 51.4 -67.4 -39.9 52.3 65.5 -13.3 304 304 A A H X S+ 0 0 36 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.896 108.7 50.5 -63.6 -39.1 55.9 64.7 -12.4 305 305 A S H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.892 106.3 54.1 -69.8 -38.9 54.8 62.5 -9.5 306 306 A V H X S+ 0 0 0 -4,-2.0 4,-2.5 -5,-0.2 5,-0.2 0.939 110.8 47.7 -58.4 -43.2 52.4 60.5 -11.6 307 307 A K H X S+ 0 0 90 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.931 110.9 49.8 -63.9 -44.3 55.2 59.8 -14.1 308 308 A Q H X S+ 0 0 51 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.876 110.6 52.4 -60.1 -40.0 57.7 58.8 -11.3 309 309 A A H X S+ 0 0 0 -4,-2.5 4,-1.3 2,-0.2 -2,-0.2 0.935 110.9 43.6 -65.4 -48.4 55.0 56.5 -9.9 310 310 A F H <>S+ 0 0 0 -4,-2.5 5,-2.7 1,-0.2 3,-0.3 0.896 113.3 53.9 -67.5 -33.9 54.3 54.7 -13.1 311 311 A D H ><5S+ 0 0 59 -4,-2.6 3,-2.0 -5,-0.2 -2,-0.2 0.945 103.8 56.7 -55.3 -48.4 58.1 54.5 -13.7 312 312 A A H 3<5S+ 0 0 1 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.805 109.7 44.0 -58.1 -31.2 58.6 52.9 -10.3 313 313 A V T 3<5S- 0 0 0 -4,-1.3 -96,-2.7 -3,-0.3 -1,-0.3 0.306 118.4-109.7-102.5 13.8 56.2 50.1 -11.2 314 314 A G T < 5S+ 0 0 10 -3,-2.0 2,-0.6 -4,-0.2 -3,-0.2 0.770 71.7 137.5 76.4 25.8 57.7 49.6 -14.6 315 315 A V < 0 0 4 -5,-2.7 -1,-0.2 -6,-0.2 -2,-0.1 -0.912 360.0 360.0-109.4 113.8 54.7 50.9 -16.6 316 316 A K 0 0 148 -2,-0.6 -1,-0.1 -3,-0.1 -5,-0.1 0.642 360.0 360.0-106.5 360.0 55.7 53.1 -19.6