==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-JUL-08 3DNZ . COMPND 2 MOLECULE: THERMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THERMOPROTEOLYTICUS; . AUTHOR E.PECHKOVA,S.K.TRIPATHI,C.NICOLINI . 318 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12514.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 226 71.1 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 . 30 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 33.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.2 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 82 0, 0.0 2,-0.4 0, 0.0 28,-0.0 0.000 360.0 360.0 360.0 158.1 8.3 51.5 64.1 2 2 A T + 0 0 135 21,-0.0 2,-0.2 23,-0.0 21,-0.0 -0.761 360.0 101.6 -84.9 133.0 6.2 54.6 64.6 3 3 A G S S- 0 0 41 -2,-0.4 2,-0.4 23,-0.0 22,-0.2 -0.840 70.0 -58.8-174.2-151.7 6.4 55.9 68.2 4 4 A T E -A 24 0A 100 20,-1.7 20,-2.9 -2,-0.2 2,-0.2 -0.967 48.9-107.9-121.6 142.9 8.1 58.5 70.4 5 5 A S E +A 23 0A 72 -2,-0.4 18,-0.2 18,-0.2 2,-0.2 -0.475 47.0 169.6 -69.0 132.7 11.8 59.0 70.9 6 6 A T E -A 22 0A 31 16,-2.9 16,-2.6 -2,-0.2 2,-0.4 -0.773 30.4-124.4-136.1 174.6 13.0 57.9 74.3 7 7 A V E -A 21 0A 86 -2,-0.2 14,-0.2 14,-0.2 2,-0.2 -0.974 27.0-178.5-132.2 118.0 16.2 57.3 76.2 8 8 A G E -A 20 0A 3 12,-3.1 12,-2.0 -2,-0.4 2,-0.3 -0.466 16.4-134.5-103.5-179.7 17.0 54.0 77.9 9 9 A V E +Ab 19 61A 33 51,-1.7 53,-3.1 10,-0.3 2,-0.3 -0.987 32.2 142.6-137.0 144.8 19.9 52.8 80.0 10 10 A G E -Ab 18 62A 0 8,-2.2 8,-2.1 -2,-0.3 2,-0.4 -0.918 42.2 -96.7-161.1-169.3 21.9 49.6 79.9 11 11 A R E -A 17 0A 105 51,-2.2 60,-0.3 -2,-0.3 6,-0.2 -0.982 31.2-142.1-127.6 134.7 25.2 47.8 80.2 12 12 A G > - 0 0 4 4,-2.4 3,-2.1 -2,-0.4 56,-0.2 -0.163 41.2 -80.7 -85.4-175.3 27.5 46.8 77.3 13 13 A V T 3 S+ 0 0 30 55,-0.5 122,-0.1 1,-0.3 55,-0.1 0.794 130.5 49.6 -58.8 -32.5 29.6 43.7 76.7 14 14 A L T 3 S- 0 0 76 54,-0.1 -1,-0.3 121,-0.1 178,-0.0 0.337 121.5-105.2 -90.6 5.1 32.4 45.1 79.0 15 15 A G S < S+ 0 0 48 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.594 72.1 144.1 83.9 12.5 30.0 45.9 81.8 16 16 A D - 0 0 48 1,-0.0 -4,-2.4 0, 0.0 2,-0.3 -0.641 47.2-127.1 -84.4 140.1 30.0 49.7 81.2 17 17 A Q E +A 11 0A 130 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.691 37.5 160.5 -89.0 137.9 26.8 51.7 81.7 18 18 A K E -A 10 0A 14 -8,-2.1 -8,-2.2 -2,-0.3 2,-0.3 -0.990 37.5-114.7-151.4 154.2 25.5 53.9 78.9 19 19 A N E -A 9 0A 102 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.3 -0.693 30.7-162.5 -85.4 142.6 22.4 55.6 77.7 20 20 A I E -A 8 0A 2 -12,-2.0 -12,-3.1 -2,-0.3 2,-0.4 -0.987 21.2-118.5-128.8 141.7 20.8 54.5 74.4 21 21 A N E +A 7 0A 40 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.642 44.3 169.7 -76.4 126.0 18.3 56.2 72.2 22 22 A T E -A 6 0A 1 -16,-2.6 -16,-2.9 -2,-0.4 2,-0.4 -0.664 29.9-125.0-129.8 177.3 15.2 54.1 71.9 23 23 A T E -AC 5 29A 0 6,-1.9 6,-3.0 -18,-0.2 2,-0.5 -0.994 18.7-145.4-131.9 129.7 11.6 54.4 70.5 24 24 A Y E +AC 4 28A 102 -20,-2.9 -20,-1.7 -2,-0.4 4,-0.2 -0.832 39.7 135.0 -99.6 126.6 8.5 53.7 72.6 25 25 A S S S- 0 0 49 2,-2.7 2,-2.2 -2,-0.5 -2,-0.0 -0.542 96.1 -45.2-163.1 93.5 5.3 52.1 71.1 26 26 A T S S+ 0 0 110 -2,-0.1 2,-0.2 32,-0.0 -2,-0.1 -0.433 140.3 36.6 71.9 -60.3 4.0 49.5 73.5 27 27 A Y S S- 0 0 114 -2,-2.2 -2,-2.7 -4,-0.1 2,-0.6 -0.686 93.2-110.1-103.0 168.7 7.6 48.2 73.9 28 28 A Y E -CD 24 57A 61 29,-3.0 29,-2.5 -2,-0.2 2,-0.3 -0.911 40.6-159.0 -97.6 121.1 10.9 50.1 74.0 29 29 A Y E -CD 23 56A 42 -6,-3.0 2,-2.3 -2,-0.6 -6,-1.9 -0.812 28.6-115.1-104.0 145.0 12.7 49.4 70.7 30 30 A L S S+ 0 0 0 25,-2.2 11,-2.5 -2,-0.3 2,-0.4 -0.553 72.9 128.8 -72.3 79.9 16.4 49.8 69.9 31 31 A Q E -E 40 0B 9 -2,-2.3 2,-0.7 9,-0.2 9,-0.2 -0.944 43.9-161.5-142.6 112.4 15.6 52.5 67.4 32 32 A D E > +E 39 0B 3 7,-2.6 7,-1.6 -2,-0.4 3,-0.5 -0.879 10.2 179.2 -99.5 105.6 17.5 55.8 67.6 33 33 A N T 3 + 0 0 58 -2,-0.7 -1,-0.1 -11,-0.3 5,-0.1 0.446 67.6 81.0 -86.8 1.3 15.6 58.5 65.7 34 34 A T T 3 S+ 0 0 86 1,-0.2 2,-0.6 5,-0.1 -1,-0.2 0.602 84.3 63.3 -84.7 -11.9 18.2 61.2 66.6 35 35 A R S X S- 0 0 47 -3,-0.5 3,-2.1 4,-0.1 -1,-0.2 -0.909 112.2 -64.5-121.3 107.4 20.6 60.2 63.9 36 36 A G T 3 S- 0 0 24 -2,-0.6 62,-0.1 1,-0.3 3,-0.1 -0.268 112.8 -18.3 61.0-141.1 19.7 60.5 60.2 37 37 A N T 3 S- 0 0 107 60,-1.8 -1,-0.3 1,-0.3 62,-0.2 0.207 120.0 -83.9 -86.1 15.1 16.9 58.1 59.1 38 38 A G < - 0 0 2 -3,-2.1 62,-2.3 60,-0.1 2,-0.4 -0.001 28.5-105.5 108.8 155.5 17.6 56.2 62.3 39 39 A I E -Ef 32 100B 0 -7,-1.6 -7,-2.6 60,-0.2 2,-0.4 -0.991 36.2-169.7-117.3 126.7 19.8 53.4 63.8 40 40 A F E -Ef 31 101B 21 60,-3.2 62,-2.1 -2,-0.4 2,-0.4 -0.971 5.8-163.1-125.8 126.7 17.9 50.1 64.2 41 41 A T E - f 0 102B 0 -11,-2.5 14,-2.8 -2,-0.4 -11,-0.3 -0.958 11.0-163.3-119.1 137.3 19.3 47.1 66.2 42 42 A Y E -Gf 54 103B 27 60,-3.1 62,-2.4 -2,-0.4 2,-0.6 -0.810 20.5-127.0-121.8 154.6 17.9 43.6 65.8 43 43 A D E -Gf 53 104B 26 10,-2.9 10,-2.1 -2,-0.3 62,-0.2 -0.899 14.9-174.4 -99.2 114.2 17.9 40.2 67.6 44 44 A A > - 0 0 4 60,-2.7 3,-2.2 -2,-0.6 5,-0.3 0.539 29.6-142.6 -85.3 -8.8 19.0 37.3 65.4 45 45 A K T 3 - 0 0 104 59,-0.3 61,-0.1 1,-0.3 60,-0.1 0.759 63.2 -58.1 59.7 33.2 18.2 34.9 68.2 46 46 A Y T 3 S+ 0 0 106 59,-2.5 -1,-0.3 1,-0.3 2,-0.2 0.512 114.3 112.7 70.7 7.2 21.1 32.6 67.5 47 47 A R S < S- 0 0 176 -3,-2.2 60,-2.5 58,-0.3 -1,-0.3 -0.444 71.6-129.3 -96.0 176.3 19.9 32.0 63.9 48 48 A T S S+ 0 0 83 58,-0.2 2,-0.2 -2,-0.2 -3,-0.1 0.299 72.2 113.5-108.8 1.9 21.5 33.0 60.6 49 49 A T - 0 0 102 -5,-0.3 -2,-0.2 2,-0.1 58,-0.1 -0.577 69.2-102.3 -69.6 138.8 18.3 34.6 59.2 50 50 A L S S- 0 0 51 -2,-0.2 -2,-0.1 1,-0.2 -6,-0.0 -0.965 80.7 -4.3-127.9 147.0 18.6 38.3 58.9 51 51 A P S S- 0 0 43 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.991 79.5-166.7 -81.9 -12.1 17.9 40.8 60.2 52 52 A G - 0 0 32 -8,-0.1 2,-0.3 51,-0.1 -8,-0.2 -0.749 48.8 -26.6 93.2-151.6 15.8 39.0 62.8 53 53 A S E -G 43 0B 51 -10,-2.1 -10,-2.9 -2,-0.3 2,-0.1 -0.771 66.1-103.7-104.8 141.0 13.5 41.1 65.0 54 54 A L E -G 42 0B 31 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.3 -0.424 55.5 -97.6 -57.4 132.0 13.8 44.7 65.9 55 55 A W - 0 0 11 -14,-2.8 -25,-2.2 -25,-0.3 2,-0.4 -0.403 47.7-172.0 -68.3 120.7 15.0 44.7 69.5 56 56 A A E -D 29 0A 45 -2,-0.3 2,-0.4 -27,-0.2 -27,-0.2 -0.900 7.0-179.0-116.5 137.8 12.0 45.1 71.9 57 57 A D E -D 28 0A 22 -29,-2.5 -29,-3.0 -2,-0.4 3,-0.1 -0.997 24.6-141.0-141.2 138.5 12.3 45.6 75.6 58 58 A A S S+ 0 0 75 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.811 95.3 20.8 -69.7 -34.3 9.5 46.0 78.2 59 59 A D S S- 0 0 90 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.336 96.6-112.4-127.4 6.9 11.0 48.6 80.5 60 60 A N S S+ 0 0 16 1,-0.2 -51,-1.7 -32,-0.2 2,-0.4 0.700 81.7 117.6 66.7 18.8 13.8 50.6 78.6 61 61 A Q E -b 9 0A 99 -53,-0.2 2,-0.4 -51,-0.0 -2,-0.3 -0.988 44.3-170.8-116.4 128.8 16.5 49.1 80.9 62 62 A F E +b 10 0A 0 -53,-3.1 -51,-2.2 -2,-0.4 9,-0.1 -0.513 41.2 122.4-122.2 61.7 19.0 46.9 79.2 63 63 A F + 0 0 55 -2,-0.4 -1,-0.2 -53,-0.3 2,-0.1 0.367 38.7 109.7-106.7 1.5 21.1 45.3 81.9 64 64 A A S >> S- 0 0 51 -3,-0.2 4,-1.1 1,-0.1 3,-1.0 -0.477 76.8-121.3 -76.6 152.0 20.6 41.6 81.1 65 65 A S G >4 S+ 0 0 116 1,-0.3 3,-0.7 2,-0.2 -1,-0.1 0.915 116.6 57.2 -58.6 -38.3 23.6 39.6 79.8 66 66 A Y G 34 S+ 0 0 68 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.789 105.3 53.8 -60.6 -25.7 21.5 38.8 76.7 67 67 A D G X> S+ 0 0 18 -3,-1.0 4,-2.4 1,-0.2 3,-0.7 0.770 86.1 82.9 -79.3 -29.4 21.1 42.6 76.2 68 68 A A H S+ 0 0 4 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.881 114.8 48.9 -59.9 -32.0 25.8 42.9 72.6 70 70 A A H <> S+ 0 0 0 -3,-0.7 4,-2.4 -4,-0.4 5,-0.3 0.921 107.0 53.6 -71.8 -46.2 22.7 44.8 71.5 71 71 A V H X S+ 0 0 0 -4,-2.4 4,-3.1 -60,-0.3 5,-0.2 0.948 114.8 41.5 -48.8 -51.8 23.4 47.8 73.7 72 72 A D H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.4 0.885 111.9 52.2 -72.5 -38.9 26.9 48.1 72.2 73 73 A A H X S+ 0 0 0 -4,-2.2 4,-1.4 -5,-0.2 -1,-0.2 0.936 117.3 42.3 -58.8 -41.5 26.0 47.5 68.6 74 74 A H H X S+ 0 0 4 -4,-2.4 4,-1.7 -5,-0.2 -2,-0.2 0.957 118.3 42.4 -70.9 -52.9 23.4 50.2 68.9 75 75 A Y H X S+ 0 0 93 -4,-3.1 4,-2.2 -5,-0.3 -2,-0.2 0.916 115.9 47.3 -62.5 -47.4 25.5 52.7 70.9 76 76 A Y H X S+ 0 0 4 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.797 106.2 58.0 -70.8 -27.1 28.7 52.3 68.9 77 77 A A H X S+ 0 0 0 -4,-1.4 4,-2.5 -5,-0.4 -1,-0.2 0.921 108.3 49.7 -60.2 -42.8 26.8 52.6 65.6 78 78 A G H X S+ 0 0 1 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.933 109.5 48.7 -58.6 -48.7 25.7 56.0 67.1 79 79 A V H X S+ 0 0 15 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.915 112.5 49.1 -60.3 -43.0 29.3 57.0 67.9 80 80 A T H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 5,-0.2 0.911 109.7 51.3 -63.7 -43.3 30.4 56.0 64.4 81 81 A Y H X S+ 0 0 12 -4,-2.5 4,-2.3 1,-0.2 11,-0.3 0.938 110.6 49.8 -55.9 -43.8 27.6 58.0 62.9 82 82 A D H X S+ 0 0 37 -4,-2.6 4,-3.1 1,-0.2 5,-0.4 0.886 107.8 54.0 -66.7 -40.0 28.7 61.0 65.0 83 83 A Y H X>S+ 0 0 10 -4,-2.4 4,-2.6 1,-0.2 5,-0.7 0.948 111.5 43.5 -56.5 -52.3 32.3 60.6 63.9 84 84 A Y H X5S+ 0 0 5 -4,-2.2 6,-2.6 3,-0.2 4,-1.2 0.895 118.9 44.1 -65.6 -38.7 31.5 60.7 60.2 85 85 A K H X5S+ 0 0 87 -4,-2.3 4,-0.9 4,-0.3 -2,-0.2 0.940 121.9 35.4 -68.7 -50.7 29.0 63.5 60.5 86 86 A N H <5S+ 0 0 88 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.835 128.8 33.1 -76.9 -34.2 31.1 65.8 62.9 87 87 A V H <5S+ 0 0 62 -4,-2.6 -3,-0.2 -5,-0.4 -2,-0.2 0.875 135.5 18.6 -92.4 -39.5 34.5 65.0 61.5 88 88 A H H < - 0 0 61 -2,-0.5 6,-2.3 4,-0.2 4,-0.6 -0.784 63.5 -45.2 -95.6 103.6 25.6 61.8 56.8 92 92 A S T >4 S- 0 0 6 -2,-0.9 3,-0.8 -11,-0.3 7,-0.1 -0.010 93.4 -54.1 57.5-173.7 25.5 58.0 57.4 93 93 A Y T 34 S+ 0 0 22 5,-0.3 58,-0.2 1,-0.2 -1,-0.2 0.772 139.4 43.1 -73.4 -25.3 27.2 55.5 55.1 94 94 A D T 34 S- 0 0 48 -3,-0.2 -1,-0.2 4,-0.1 -2,-0.2 0.457 108.6-118.4 -97.1 -1.2 25.6 56.7 51.8 95 95 A G S << S+ 0 0 32 -3,-0.8 -4,-0.2 -4,-0.6 -3,-0.2 0.520 102.2 83.6 74.3 6.0 26.0 60.5 52.7 96 96 A N S S- 0 0 122 -5,-0.2 -4,-0.2 -6,-0.1 -3,-0.1 -0.064 112.8 -97.1-129.1 34.7 22.2 60.7 52.6 97 97 A N - 0 0 38 -6,-2.3 -60,-1.8 1,-0.2 -5,-0.2 0.792 53.9-172.8 58.6 33.6 21.4 59.6 56.2 98 98 A A - 0 0 14 -7,-0.5 -5,-0.3 -62,-0.1 -1,-0.2 -0.279 34.8 -96.5 -51.8 139.8 20.6 55.9 55.2 99 99 A A - 0 0 19 -62,-0.2 2,-0.6 -63,-0.1 -60,-0.2 -0.343 36.4-137.1 -59.5 140.3 19.1 53.9 58.1 100 100 A I E -f 39 0B 2 -62,-2.3 -60,-3.2 -3,-0.1 2,-0.4 -0.912 21.9-170.1-107.8 121.5 21.8 51.9 59.9 101 101 A R E +f 40 0B 88 -2,-0.6 19,-2.6 17,-0.3 2,-0.3 -0.910 7.4 177.6-116.7 134.7 20.8 48.3 60.8 102 102 A S E -fh 41 120B 0 -62,-2.1 -60,-3.1 -2,-0.4 2,-0.4 -0.995 12.1-158.1-131.9 145.3 22.7 45.8 63.0 103 103 A S E -fh 42 121B 0 17,-2.0 19,-2.3 -2,-0.3 2,-0.2 -0.970 11.5-169.7-119.2 136.1 21.8 42.3 64.1 104 104 A V E +f 43 0B 0 -62,-2.4 -60,-2.7 -2,-0.4 -59,-0.3 -0.701 63.8 44.3-117.3 173.2 23.4 40.7 67.2 105 105 A H S S+ 0 0 7 17,-0.4 -59,-2.5 -2,-0.2 2,-0.5 0.889 74.7 179.2 55.7 44.0 23.3 37.1 68.5 106 106 A Y > - 0 0 34 16,-2.1 4,-0.5 -3,-0.2 18,-0.5 -0.652 49.9 -35.7 -79.5 123.3 24.0 35.9 65.0 107 107 A S T 4 S- 0 0 32 -60,-2.5 2,-0.5 -2,-0.5 -60,-0.2 -0.036 95.1 -53.6 58.5-162.9 24.3 32.1 64.9 108 108 A Q T 4 S- 0 0 159 1,-0.2 -1,-0.1 15,-0.1 18,-0.1 -0.962 110.8 -18.6-119.6 123.1 25.9 30.1 67.7 109 109 A G T 4 S+ 0 0 36 -2,-0.5 2,-0.5 16,-0.3 17,-0.3 0.805 84.3 179.1 54.1 36.9 29.3 30.8 69.1 110 110 A Y < - 0 0 72 -4,-0.5 15,-1.9 15,-0.3 2,-1.0 -0.580 21.6-155.3 -80.1 119.1 30.1 32.7 65.9 111 111 A N + 0 0 48 -2,-0.5 2,-0.3 14,-0.1 -1,-0.1 -0.261 64.1 51.5 -90.5 48.8 33.7 34.2 66.0 112 112 A N - 0 0 31 -2,-1.0 11,-2.5 206,-0.1 2,-0.3 -0.965 56.1-150.3-164.1 176.0 33.2 37.1 63.6 113 113 A A E +I 122 0B 0 -2,-0.3 206,-0.4 9,-0.2 2,-0.3 -0.935 22.9 173.7-150.3 161.8 31.2 40.1 62.5 114 114 A F E -I 121 0B 50 7,-2.4 7,-2.3 -2,-0.3 2,-0.5 -0.994 37.4-117.0-165.7 159.1 30.6 41.6 59.1 115 115 A W E -I 120 0B 25 -2,-0.3 5,-0.2 5,-0.2 -13,-0.0 -0.942 27.7-166.8 -98.2 126.9 29.0 44.1 56.8 116 116 A N - 0 0 69 3,-2.4 4,-0.1 -2,-0.5 -1,-0.1 0.237 53.0 -88.7-103.9 13.3 26.8 42.1 54.4 117 117 A G S S+ 0 0 39 2,-0.2 3,-0.1 1,-0.0 -2,-0.0 0.098 125.4 39.0 100.8 -17.4 26.0 44.8 51.8 118 118 A S S S- 0 0 83 1,-0.4 -17,-0.3 -17,-0.0 2,-0.3 0.565 121.2 -3.9-131.5 -29.1 22.9 45.9 53.7 119 119 A Q - 0 0 14 -19,-0.1 -3,-2.4 24,-0.0 -1,-0.4 -0.976 68.6 -92.2-163.4 164.7 23.7 45.8 57.4 120 120 A M E -hI 102 115B 0 -19,-2.6 -17,-2.0 -2,-0.3 2,-0.4 -0.738 35.8-165.0 -90.9 148.3 26.2 45.0 60.2 121 121 A V E -hI 103 114B 0 -7,-2.3 -7,-2.4 -2,-0.3 2,-0.4 -0.998 1.8-164.8-136.9 131.9 26.0 41.5 61.8 122 122 A Y E - I 0 113B 1 -19,-2.3 -16,-2.1 -2,-0.4 -17,-0.4 -0.979 7.9-150.7-129.6 125.2 27.7 40.3 65.1 123 123 A G - 0 0 1 -11,-2.5 10,-1.9 -2,-0.4 11,-0.4 -0.371 21.5-129.6 -74.7 165.5 28.5 36.9 66.5 124 124 A D - 0 0 25 -18,-0.5 3,-0.2 8,-0.2 -13,-0.1 0.481 45.5-130.2 -88.2 -8.1 28.6 36.3 70.3 125 125 A G - 0 0 6 -15,-1.9 -15,-0.3 -13,-0.2 -16,-0.3 0.031 24.8 -89.5 70.9 169.1 32.0 34.6 69.9 126 126 A D - 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0 0 20 -5,-2.0 -1,-0.2 -6,-0.1 -2,-0.1 -0.711 60.3-105.2 -96.9 146.4 50.9 40.3 59.0 214 214 A P - 0 0 10 0, 0.0 25,-0.2 0, 0.0 3,-0.1 -0.279 23.3-172.6 -68.2 149.5 53.4 41.9 56.6 215 215 A D S S+ 0 0 13 1,-0.1 2,-0.3 -7,-0.1 3,-0.0 0.050 72.6 49.1-126.3 18.1 54.6 45.4 57.2 216 216 A H S > S- 0 0 37 98,-0.1 3,-2.3 1,-0.1 98,-0.2 -0.964 81.7-121.7-158.0 142.8 56.4 45.8 53.9 217 217 A Y G > S+ 0 0 61 96,-3.0 3,-1.8 -2,-0.3 97,-0.1 0.809 110.4 65.0 -57.0 -32.6 55.4 45.2 50.3 218 218 A S G 3 S+ 0 0 84 1,-0.3 -1,-0.3 95,-0.1 96,-0.1 0.632 102.9 48.8 -64.5 -16.4 58.3 42.7 49.9 219 219 A K G < S+ 0 0 119 -3,-2.3 -1,-0.3 2,-0.1 -2,-0.2 0.156 83.1 138.8-109.3 15.5 56.6 40.4 52.5 220 220 A R < - 0 0 101 -3,-1.8 2,-0.4 1,-0.1 9,-0.1 -0.255 58.7-112.3 -63.3 148.4 53.1 40.6 50.9 221 221 A Y - 0 0 63 8,-0.2 12,-0.1 1,-0.1 -1,-0.1 -0.708 31.6-178.6 -83.6 131.4 51.0 37.4 50.7 222 222 A T + 0 0 123 -2,-0.4 -1,-0.1 -63,-0.0 -2,-0.0 0.406 47.1 94.1-114.1 -1.3 50.6 36.2 47.1 223 223 A G S S- 0 0 27 1,-0.1 -2,-0.0 2,-0.0 0, 0.0 0.059 81.3-104.3 -83.8-164.4 48.4 33.1 47.5 224 224 A T S >> S+ 0 0 130 4,-0.1 4,-0.7 3,-0.1 3,-0.6 0.580 76.3 110.4-104.6 -13.3 44.6 32.5 47.4 225 225 A Q H >> S+ 0 0 143 1,-0.2 4,-2.2 2,-0.2 3,-1.0 -0.236 81.3 18.8 -60.4 152.3 43.6 32.2 51.0 226 226 A D H 3> S- 0 0 48 1,-0.3 4,-2.7 2,-0.2 5,-0.3 0.877 138.1 -58.4 56.3 43.9 41.5 35.0 52.6 227 227 A N H <4 S- 0 0 88 -3,-0.6 -68,-2.7 1,-0.2 -1,-0.3 0.840 114.1 -38.2 52.8 37.6 40.5 36.3 49.2 228 228 A G H << S- 0 0 3 -3,-1.0 -1,-0.2 -4,-0.7 -2,-0.2 0.827 115.0 -55.7 80.8 32.1 44.1 36.8 48.3 229 229 A G H >X S+ 0 0 0 -4,-2.2 4,-2.8 -5,-0.1 3,-1.3 0.822 77.2 160.2 77.9 38.1 45.1 38.0 51.8 230 230 A V T 3< S+ 0 0 0 -4,-2.7 4,-0.3 1,-0.3 -64,-0.2 0.840 82.3 38.3 -63.6 -32.1 42.8 40.9 52.3 231 231 A H T 34 S+ 0 0 16 -5,-0.3 -1,-0.3 2,-0.1 -4,-0.1 0.375 122.0 47.6 -93.6 0.0 43.2 40.7 56.2 232 232 A I T X4 S+ 0 0 44 -3,-1.3 3,-2.1 -6,-0.2 4,-0.2 0.814 111.9 41.6-102.1 -64.1 46.9 39.9 55.8 233 233 A N T >X S+ 0 0 6 -4,-2.8 3,-1.4 1,-0.3 4,-0.8 0.620 95.9 81.9 -66.3 -11.4 48.2 42.5 53.2 234 234 A S H 3> S+ 0 0 0 -5,-0.5 4,-3.2 -4,-0.3 3,-0.3 0.802 77.6 72.3 -59.8 -25.8 46.1 45.1 55.0 235 235 A G H <> S+ 0 0 2 -3,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.812 90.5 57.3 -59.9 -28.2 49.0 45.3 57.4 236 236 A I H <> S+ 0 0 0 -3,-1.4 4,-1.6 -4,-0.2 -1,-0.2 0.909 113.8 37.3 -69.9 -40.5 51.1 47.0 54.7 237 237 A I H X S+ 0 0 0 -4,-0.8 4,-2.7 -3,-0.3 -2,-0.2 0.871 114.3 55.2 -78.2 -41.4 48.6 49.8 54.4 238 238 A N H X S+ 0 0 2 -4,-3.2 4,-2.8 2,-0.2 -2,-0.2 0.903 108.7 50.0 -54.4 -41.7 47.8 49.9 58.1 239 239 A K H X S+ 0 0 21 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.926 109.4 49.9 -65.7 -44.3 51.5 50.4 58.7 240 240 A A H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.923 112.8 47.2 -59.9 -46.1 51.7 53.2 56.2 241 241 A A H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.921 110.5 51.9 -60.1 -47.1 48.7 54.9 57.9 242 242 A Y H X S+ 0 0 54 -4,-2.8 4,-3.4 -37,-0.2 5,-0.4 0.914 112.5 46.9 -53.0 -48.4 50.1 54.5 61.4 243 243 A L H X S+ 0 0 2 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.886 107.5 54.9 -63.5 -42.9 53.4 56.1 60.1 244 244 A I H < S+ 0 0 0 -4,-2.4 14,-2.7 -5,-0.2 15,-0.4 0.931 119.5 34.6 -56.1 -45.6 51.6 59.0 58.4 245 245 A S H < S+ 0 0 3 -4,-2.2 14,-2.5 12,-0.2 -2,-0.2 0.965 134.3 21.9 -69.6 -53.4 49.9 59.8 61.8 246 246 A Q H < S- 0 0 84 -4,-3.4 11,-0.3 -5,-0.2 -3,-0.2 0.618 91.8-147.1-101.1 -19.1 52.6 58.9 64.3 247 247 A G < + 0 0 10 -4,-2.2 2,-0.2 -5,-0.4 9,-0.2 -0.010 32.6 137.7 71.6 178.2 55.9 59.0 62.4 248 248 A G E -L 255 0E 34 7,-2.2 7,-2.7 -5,-0.1 2,-0.4 -0.778 53.1 -69.2 139.9 178.3 58.9 56.8 63.1 249 249 A T E +L 254 0E 93 -2,-0.2 2,-0.3 5,-0.2 5,-0.2 -0.887 43.4 173.8-107.9 142.6 61.5 54.8 61.4 250 250 A H E > S-L 253 0E 15 3,-1.8 3,-1.5 -2,-0.4 -2,-0.0 -0.933 71.0 -12.6-153.7 119.2 60.7 51.7 59.5 251 251 A Y T 3 S- 0 0 111 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.855 129.2 -55.3 48.3 41.7 63.1 49.6 57.4 252 252 A G T 3 S+ 0 0 71 1,-0.2 2,-0.5 0, 0.0 -1,-0.3 0.658 113.0 119.3 72.6 16.4 65.6 52.5 57.6 253 253 A V E < -L 250 0E 37 -3,-1.5 -3,-1.8 59,-0.1 2,-0.4 -0.974 55.1-142.8-114.9 126.2 63.1 55.0 56.2 254 254 A S E -L 249 0E 75 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.721 13.4-166.8 -92.3 134.0 62.1 58.0 58.4 255 255 A V E -L 248 0E 10 -7,-2.7 -7,-2.2 -2,-0.4 2,-0.7 -0.980 15.8-141.9-122.5 127.6 58.6 59.4 58.5 256 256 A V - 0 0 82 -2,-0.4 -9,-0.2 -9,-0.2 53,-0.1 -0.808 29.2-131.3 -85.3 114.6 57.6 62.8 60.0 257 257 A G - 0 0 32 -2,-0.7 -12,-0.2 -11,-0.3 -11,-0.2 -0.360 22.1-171.5 -68.6 144.5 54.2 62.2 61.6 258 258 A I - 0 0 27 -14,-2.7 4,-0.4 1,-0.2 -13,-0.2 0.380 45.9-107.9-116.0 -1.2 51.3 64.6 61.0 259 259 A G > - 0 0 26 -14,-2.5 4,-1.8 -15,-0.4 -1,-0.2 0.033 31.0 -76.0 94.0 162.4 48.8 63.3 63.5 260 260 A R H > S+ 0 0 95 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.875 120.9 57.8 -61.3 -45.3 45.5 61.4 63.4 261 261 A D H > S+ 0 0 128 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.932 110.8 42.5 -60.4 -44.8 43.2 64.2 62.3 262 262 A K H > S+ 0 0 75 -4,-0.4 4,-2.8 2,-0.2 -1,-0.2 0.880 111.3 55.2 -69.8 -37.6 45.2 64.8 59.1 263 263 A L H X S+ 0 0 0 -4,-1.8 4,-2.7 1,-0.2 5,-0.3 0.967 110.2 48.0 -52.6 -52.7 45.6 61.1 58.5 264 264 A G H X S+ 0 0 3 -4,-3.1 4,-2.3 1,-0.2 5,-0.2 0.901 111.8 49.0 -56.3 -45.7 41.8 60.9 58.7 265 265 A K H X S+ 0 0 111 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.2 0.924 113.6 45.7 -61.4 -43.8 41.3 63.9 56.3 266 266 A I H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.920 116.9 42.8 -67.5 -45.5 43.8 62.5 53.7 267 267 A F H X S+ 0 0 0 -4,-2.7 4,-2.6 -5,-0.2 -1,-0.2 0.826 111.9 54.3 -74.0 -31.6 42.4 59.0 53.7 268 268 A Y H X S+ 0 0 30 -4,-2.3 4,-2.2 -5,-0.3 -2,-0.2 0.941 112.2 44.2 -64.5 -46.2 38.8 60.2 53.8 269 269 A R H X>S+ 0 0 79 -4,-2.1 4,-1.7 -5,-0.2 5,-0.5 0.895 113.3 51.3 -64.3 -39.5 39.4 62.3 50.7 270 270 A A H X>S+ 0 0 0 -4,-2.2 5,-2.7 3,-0.2 4,-2.0 0.951 112.6 46.4 -59.6 -47.6 41.3 59.5 49.0 271 271 A L H <5S+ 0 0 1 -4,-2.6 -118,-0.3 1,-0.2 -2,-0.2 0.879 122.1 34.6 -61.9 -41.9 38.5 57.0 49.7 272 272 A T H <5S+ 0 0 37 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.547 130.9 26.3 -95.8 -10.1 35.7 59.4 48.5 273 273 A Q H <5S+ 0 0 113 -4,-1.7 -3,-0.2 -3,-0.2 -2,-0.2 0.641 129.0 19.6-126.3 -26.1 37.5 61.2 45.7 274 274 A Y T < - 0 0 61 -122,-0.1 3,-1.5 -120,-0.0 -122,-0.1 -0.779 40.2 -90.6-128.7 169.9 38.1 53.1 42.5 277 277 A P T 3 S+ 0 0 61 0, 0.0 -121,-2.8 0, 0.0 -123,-0.1 0.785 126.5 38.0 -52.0 -31.6 36.9 49.4 42.7 278 278 A T T 3 S+ 0 0 97 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.259 80.8 144.0-109.9 13.0 40.2 48.1 41.3 279 279 A S < - 0 0 6 -3,-1.5 -115,-0.2 -126,-0.1 2,-0.2 -0.216 33.2-156.3 -54.6 133.3 42.7 50.4 42.9 280 280 A N > - 0 0 59 -120,-0.1 4,-2.5 -119,-0.1 5,-0.2 -0.468 35.4 -90.0-100.1-177.7 46.0 48.7 43.8 281 281 A F H > S+ 0 0 2 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.902 127.8 51.7 -60.6 -41.9 48.6 49.7 46.5 282 282 A S H > S+ 0 0 54 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.891 111.1 48.0 -61.1 -41.1 50.5 51.9 44.0 283 283 A Q H > S+ 0 0 94 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.854 107.5 55.6 -71.3 -34.3 47.3 53.6 43.1 284 284 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.942 105.3 52.5 -59.9 -48.8 46.4 54.1 46.8 285 285 A R H X S+ 0 0 33 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.935 111.8 46.3 -49.7 -48.7 49.7 55.9 47.3 286 286 A A H X S+ 0 0 59 -4,-1.8 4,-2.7 1,-0.2 -1,-0.2 0.891 111.6 51.2 -64.3 -41.3 48.9 58.2 44.4 287 287 A A H X S+ 0 0 8 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.882 112.5 46.2 -60.4 -41.5 45.4 58.8 45.7 288 288 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.891 111.9 50.7 -72.3 -39.2 46.8 59.7 49.1 289 289 A V H X S+ 0 0 29 -4,-2.6 4,-1.8 -5,-0.2 -2,-0.2 0.931 113.3 46.3 -60.9 -46.1 49.5 62.0 47.6 290 290 A Q H X S+ 0 0 86 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.917 112.3 50.3 -64.8 -42.6 46.8 63.8 45.5 291 291 A S H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.926 111.4 47.4 -60.5 -46.5 44.5 64.1 48.5 292 292 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 5,-0.5 0.826 111.3 53.3 -63.0 -33.4 47.2 65.6 50.7 293 293 A T H X S+ 0 0 36 -4,-1.8 4,-1.8 3,-0.2 -2,-0.2 0.922 108.3 48.8 -67.8 -47.3 48.1 67.9 47.8 294 294 A D H < S+ 0 0 63 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.864 120.1 37.9 -55.0 -40.6 44.5 69.2 47.6 295 295 A L H < S+ 0 0 70 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.836 136.2 10.8 -88.0 -34.6 44.3 69.8 51.3 296 296 A Y H < S- 0 0 60 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.487 107.3 -98.4-128.4 -9.2 47.8 71.1 52.2 297 297 A G >< - 0 0 28 -4,-1.8 3,-1.7 -5,-0.5 6,-0.4 0.111 33.3 -86.7 96.7 149.8 49.6 71.9 49.0 298 298 A S T 3 S+ 0 0 84 1,-0.3 -1,-0.1 -5,-0.1 -5,-0.1 0.791 126.2 47.0 -61.5 -33.8 52.2 70.1 46.9 299 299 A T T 3 S+ 0 0 144 -6,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.336 91.2 123.2 -88.3 6.7 55.2 71.4 48.8 300 300 A S S <> S- 0 0 14 -3,-1.7 4,-1.7 1,-0.1 5,-0.1 -0.213 72.5-123.8 -72.4 158.2 53.6 70.6 52.2 301 301 A Q H > S+ 0 0 97 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.807 112.0 61.9 -58.8 -36.1 55.0 68.5 55.0 302 302 A E H > S+ 0 0 23 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.921 105.2 43.9 -62.4 -47.1 51.8 66.5 54.8 303 303 A V H > S+ 0 0 3 -6,-0.4 4,-2.2 -11,-0.2 -1,-0.2 0.900 113.5 52.1 -60.8 -45.1 52.5 65.4 51.2 304 304 A A H X S+ 0 0 45 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.901 109.6 49.4 -60.4 -40.8 56.1 64.7 52.0 305 305 A S H X S+ 0 0 1 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.845 107.2 54.1 -68.5 -38.2 55.1 62.5 55.0 306 306 A V H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 5,-0.2 0.947 110.9 47.0 -59.9 -46.6 52.6 60.5 52.8 307 307 A K H X S+ 0 0 88 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.913 112.4 48.9 -60.9 -44.5 55.4 59.8 50.4 308 308 A Q H X S+ 0 0 75 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.886 109.9 52.4 -65.0 -38.4 57.9 58.7 53.2 309 309 A A H X S+ 0 0 0 -4,-2.5 4,-1.4 2,-0.2 -2,-0.2 0.928 112.6 43.5 -63.3 -47.1 55.3 56.4 54.8 310 310 A F H <>S+ 0 0 0 -4,-2.3 5,-2.5 1,-0.2 3,-0.3 0.930 112.4 54.2 -66.8 -39.4 54.6 54.6 51.5 311 311 A D H ><5S+ 0 0 39 -4,-2.8 3,-1.7 -5,-0.2 -2,-0.2 0.922 104.6 56.0 -52.2 -45.6 58.4 54.5 50.8 312 312 A A H 3<5S+ 0 0 1 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.821 110.3 43.3 -59.9 -36.9 58.8 52.9 54.3 313 313 A V T 3<5S- 0 0 0 -4,-1.4 -96,-3.0 -3,-0.3 -1,-0.3 0.280 118.4-110.4 -93.4 11.6 56.5 50.0 53.4 314 314 A G T < 5S+ 0 0 19 -3,-1.7 2,-0.6 -4,-0.3 -3,-0.2 0.727 71.4 137.7 71.1 25.7 58.0 49.6 49.9 315 315 A V < 0 0 4 -5,-2.5 -1,-0.2 -6,-0.1 -2,-0.1 -0.921 360.0 360.0-107.6 115.2 55.0 50.9 47.9 316 316 A K 0 0 157 -2,-0.6 -1,-0.1 -3,-0.1 -5,-0.1 0.565 360.0 360.0-105.3 360.0 55.9 53.2 45.0 317 ! 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 1001 A V 0 0 6 0, 0.0 -204,-0.1 0, 0.0 -206,-0.1 0.000 360.0 360.0 360.0 -30.7 36.3 41.8 61.0 319 1002 A K 0 0 101 -206,-0.4 -206,-0.1 -208,-0.1 -93,-0.0 -0.887 360.0 360.0-139.5 360.0 38.7 38.8 60.1