==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 06-APR-12 4EJ7 . COMPND 2 MOLECULE: AMINOGLYCOSIDE 3'-PHOSPHOTRANSFERASE APHA1-IAB; . SOURCE 2 ORGANISM_SCIENTIFIC: ACINETOBACTER BAUMANNII; . AUTHOR P.J.STOGIOS,G.MINASOV,K.TAN,E.EVDOKIMOVA,O.EGOROVA,R.DI LEO, . 804 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 43467.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 532 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 121 15.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 49 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 101 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 240 29.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.7 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 1 0 0 3 0 3 4 4 1 3 0 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 3 0 8 4 2 3 0 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 . 0 6 0 3 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 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 2 A S 0 0 170 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-106.8 107.6 27.8 11.1 2 3 A H + 0 0 179 1,-0.3 2,-0.4 0, 0.0 0, 0.0 0.808 360.0 29.4-107.3 -78.8 109.5 26.2 14.0 3 4 A I S S- 0 0 157 1,-0.0 -1,-0.3 2,-0.0 2,-0.1 -0.748 80.5-117.0 -93.8 135.4 107.5 25.1 17.1 4 5 A Q - 0 0 138 -2,-0.4 3,-0.1 1,-0.1 -1,-0.0 -0.409 15.7-131.0 -66.6 142.0 103.9 24.0 16.8 5 6 A R S S+ 0 0 247 1,-0.2 2,-0.4 -2,-0.1 -1,-0.1 0.875 94.6 26.1 -59.9 -39.2 101.4 26.2 18.6 6 7 A E S S- 0 0 167 2,-0.0 2,-0.5 -3,-0.0 -1,-0.2 -0.980 72.6-152.7-131.5 142.4 99.9 23.0 20.2 7 8 A T - 0 0 98 -2,-0.4 2,-0.1 -3,-0.1 -2,-0.0 -0.958 23.4-119.2-122.0 121.3 101.4 19.7 20.9 8 9 A S + 0 0 124 -2,-0.5 2,-0.2 1,-0.0 -2,-0.0 -0.359 50.3 156.7 -55.4 122.7 99.6 16.4 21.1 9 10 A C - 0 0 111 -2,-0.1 2,-0.1 1,-0.1 -1,-0.0 -0.707 38.7 -91.4-135.6-173.9 100.0 15.0 24.6 10 11 A S - 0 0 111 -2,-0.2 -1,-0.1 1,-0.1 0, 0.0 -0.425 56.4 -70.3 -97.2 179.0 98.3 12.6 27.0 11 12 A R - 0 0 204 -2,-0.1 -1,-0.1 1,-0.1 2,-0.1 -0.542 48.7-131.8 -75.2 126.2 95.8 13.3 29.7 12 13 A P - 0 0 93 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.404 32.3 -93.3 -72.7 153.2 97.1 15.3 32.7 13 14 A R - 0 0 235 -2,-0.1 2,-0.1 1,-0.1 0, 0.0 -0.520 46.7-141.4 -67.0 127.8 96.3 14.1 36.3 14 15 A L - 0 0 102 -2,-0.3 2,-0.1 1,-0.1 -1,-0.1 -0.295 24.0 -83.2 -87.2 175.3 93.2 15.8 37.5 15 16 A N - 0 0 106 1,-0.1 2,-0.3 -2,-0.1 -1,-0.1 -0.384 42.4-100.9 -80.4 154.5 92.4 17.1 41.0 16 17 A S - 0 0 70 -2,-0.1 -1,-0.1 1,-0.1 5,-0.0 -0.605 46.4-139.6 -72.4 129.7 91.2 15.1 44.0 17 18 A N >> - 0 0 89 -2,-0.3 4,-0.7 1,-0.1 3,-0.6 -0.002 26.8 -88.0 -85.0-171.9 87.4 15.8 44.3 18 19 A L H >> S+ 0 0 22 1,-0.2 4,-3.5 2,-0.2 3,-0.7 0.822 117.5 69.8 -66.2 -32.6 85.1 16.3 47.3 19 20 A D H 34 S+ 0 0 135 1,-0.3 4,-0.5 2,-0.2 -1,-0.2 0.835 97.6 50.2 -57.1 -36.7 84.5 12.6 47.7 20 21 A A H <4 S+ 0 0 69 -3,-0.6 -1,-0.3 1,-0.1 -2,-0.2 0.809 120.8 34.7 -71.7 -30.0 88.1 12.0 48.9 21 22 A D H << S+ 0 0 43 -4,-0.7 -2,-0.2 -3,-0.7 -1,-0.1 0.889 110.9 55.9 -92.1 -45.9 87.8 14.8 51.5 22 23 A L S >< S+ 0 0 26 -4,-3.5 3,-1.4 2,-0.1 -3,-0.1 0.521 79.1 118.2 -72.9 -5.0 84.2 14.8 52.7 23 24 A Y T 3 S+ 0 0 189 -4,-0.5 3,-0.1 -5,-0.3 -3,-0.0 -0.403 73.3 22.7 -65.9 134.8 84.4 11.1 53.8 24 25 A G T 3 S+ 0 0 45 1,-0.3 2,-0.2 -2,-0.1 -1,-0.2 0.326 92.4 127.3 95.4 -6.3 83.9 10.5 57.5 25 26 A Y < - 0 0 26 -3,-1.4 -1,-0.3 20,-0.1 2,-0.3 -0.581 53.3-136.6 -86.8 145.2 82.0 13.7 58.2 26 27 A R E -A 43 0A 138 17,-3.9 17,-2.6 -2,-0.2 2,-0.3 -0.740 25.7-134.4 -92.6 150.2 78.6 13.9 59.9 27 28 A W E +A 42 0A 96 -2,-0.3 2,-0.4 15,-0.2 15,-0.2 -0.834 22.8 179.7-115.8 144.2 76.1 16.3 58.4 28 29 A A E -A 41 0A 37 13,-1.7 13,-3.5 -2,-0.3 2,-0.4 -0.965 24.6-133.0-141.5 124.0 73.8 19.0 59.8 29 30 A R E -A 40 0A 101 -2,-0.4 11,-0.2 11,-0.2 2,-0.2 -0.595 22.0-128.0 -78.5 128.5 71.4 21.1 57.7 30 31 A D + 0 0 47 9,-2.9 9,-0.3 -2,-0.4 -1,-0.1 -0.542 24.9 179.7 -74.9 140.6 71.5 24.8 58.4 31 32 A N + 0 0 111 -2,-0.2 -1,-0.1 3,-0.0 -2,-0.0 0.393 68.0 75.2-117.8 -3.9 68.1 26.5 59.1 32 33 A V S S+ 0 0 88 169,-0.0 169,-0.0 2,-0.0 -2,-0.0 0.929 74.4 86.4 -76.3 -48.6 69.2 30.0 59.7 33 34 A G + 0 0 36 1,-0.1 6,-0.1 6,-0.0 3,-0.0 -0.211 45.8 179.6 -60.6 142.4 70.0 31.1 56.1 34 35 A Q + 0 0 134 1,-0.1 -1,-0.1 2,-0.0 -2,-0.0 0.036 55.0 97.8-130.9 24.1 67.2 32.5 54.0 35 36 A S S S- 0 0 74 2,-0.2 3,-0.1 25,-0.0 -1,-0.1 0.596 96.9-107.3 -91.7 -12.5 69.0 33.3 50.7 36 37 A G S S+ 0 0 62 1,-0.4 2,-0.2 -3,-0.0 21,-0.1 0.120 81.1 123.4 104.8 -20.6 68.0 30.1 48.9 37 38 A A - 0 0 15 19,-0.1 2,-0.5 23,-0.1 -1,-0.4 -0.529 64.4-124.0 -70.8 139.0 71.5 28.5 49.1 38 39 A T E - B 0 55A 59 17,-2.2 17,-3.2 -2,-0.2 2,-0.4 -0.752 32.4-167.3 -85.7 131.0 71.5 25.1 50.7 39 40 A I E - B 0 54A 25 -2,-0.5 -9,-2.9 -9,-0.3 2,-0.4 -0.966 10.4-177.5-128.6 133.7 73.9 25.0 53.6 40 41 A Y E -AB 29 53A 32 13,-2.2 13,-2.4 -2,-0.4 2,-0.5 -0.961 20.5-138.4-127.7 145.3 75.3 22.1 55.7 41 42 A R E -AB 28 52A 83 -13,-3.5 -13,-1.7 -2,-0.4 2,-0.5 -0.890 17.3-153.0 -96.3 133.2 77.7 21.9 58.6 42 43 A L E +AB 27 51A 0 9,-3.3 9,-2.6 -2,-0.5 2,-0.2 -0.941 35.7 134.5-107.9 122.8 80.2 19.1 58.4 43 44 A Y E +A 26 0A 61 -17,-2.6 -17,-3.9 -2,-0.5 7,-0.0 -0.818 26.2 69.7-149.6-177.3 81.4 17.8 61.8 44 45 A G + 0 0 46 -2,-0.2 -1,-0.1 -19,-0.2 -17,-0.1 0.564 61.1 130.9 75.2 10.5 82.2 14.8 64.0 45 46 A K > - 0 0 65 3,-0.2 3,-1.5 -19,-0.1 -1,-0.2 -0.866 57.5-128.1-100.5 109.3 85.3 13.7 62.1 46 47 A P T 3 S+ 0 0 102 0, 0.0 -3,-0.0 0, 0.0 0, 0.0 -0.189 91.1 13.6 -54.7 141.6 88.2 13.1 64.5 47 48 A N T 3 S+ 0 0 184 1,-0.2 -2,-0.0 0, 0.0 0, 0.0 0.658 113.0 99.4 63.0 19.0 91.5 14.9 63.7 48 49 A A S < S- 0 0 32 -3,-1.5 -3,-0.2 0, 0.0 -1,-0.2 -0.995 72.7-119.3-137.0 141.7 89.5 17.0 61.2 49 50 A P - 0 0 83 0, 0.0 2,-0.2 0, 0.0 -4,-0.1 -0.359 35.4 -99.6 -76.0 157.0 88.1 20.6 61.4 50 51 A E - 0 0 85 49,-0.2 49,-2.7 -2,-0.1 2,-0.3 -0.517 45.6-165.2 -74.0 144.8 84.4 21.4 61.1 51 52 A L E -BC 42 98A 2 -9,-2.6 -9,-3.3 47,-0.3 2,-0.4 -0.809 17.1-139.9-128.5 166.5 83.4 22.7 57.7 52 53 A F E -BC 41 97A 49 45,-2.8 45,-2.7 -2,-0.3 2,-0.5 -0.999 9.4-160.0-128.0 134.8 80.5 24.4 56.0 53 54 A L E -BC 40 96A 7 -13,-2.4 -13,-2.2 -2,-0.4 2,-0.5 -0.965 7.1-170.5-114.2 120.5 79.2 23.6 52.5 54 55 A K E -BC 39 95A 30 41,-2.9 41,-2.8 -2,-0.5 2,-0.5 -0.949 4.2-167.2-114.3 119.2 77.2 26.3 50.7 55 56 A H E -BC 38 94A 26 -17,-3.2 -17,-2.2 -2,-0.5 2,-0.4 -0.922 2.9-171.3-114.1 121.9 75.4 25.3 47.5 56 57 A G E - C 0 93A 0 37,-2.8 37,-2.2 -2,-0.5 2,-0.3 -0.871 1.2-166.9-112.9 144.6 73.9 27.8 45.1 57 58 A K E > - C 0 92A 129 -2,-0.4 3,-1.9 35,-0.2 2,-0.2 -0.960 56.3 -18.9-131.6 146.5 71.7 27.1 42.1 58 59 A G T 3> S- 0 0 26 33,-1.7 4,-0.8 -2,-0.3 3,-0.4 -0.426 138.5 -3.1 61.4-122.7 70.6 29.3 39.2 59 60 A S H 3> S+ 0 0 65 -2,-0.2 4,-1.3 1,-0.2 3,-0.4 0.804 135.0 61.3 -69.1 -29.4 71.1 33.0 40.2 60 61 A V H <> S+ 0 0 22 -3,-1.9 4,-2.5 1,-0.2 5,-0.2 0.805 92.8 65.5 -67.5 -28.6 72.2 31.8 43.7 61 62 A A H > S+ 0 0 0 -3,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.901 102.7 47.7 -58.4 -41.0 75.1 30.0 42.0 62 63 A N H X S+ 0 0 80 -4,-0.8 4,-2.6 -3,-0.4 -1,-0.2 0.876 109.1 54.2 -64.5 -38.9 76.4 33.4 40.9 63 64 A D H X S+ 0 0 79 -4,-1.3 4,-1.6 2,-0.2 -2,-0.2 0.889 110.0 45.7 -63.8 -41.4 75.9 34.7 44.5 64 65 A V H X S+ 0 0 1 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.873 111.3 53.0 -69.7 -37.9 78.0 31.9 46.0 65 66 A T H X S+ 0 0 27 -4,-1.9 4,-1.9 -5,-0.2 5,-0.2 0.930 108.5 50.0 -60.8 -46.2 80.6 32.4 43.3 66 67 A D H X S+ 0 0 56 -4,-2.6 4,-1.5 1,-0.2 -1,-0.2 0.858 109.9 51.8 -59.0 -37.4 80.8 36.1 44.2 67 68 A E H X S+ 0 0 17 -4,-1.6 4,-2.0 1,-0.2 -1,-0.2 0.889 106.5 54.1 -67.5 -39.9 81.2 35.1 47.9 68 69 A X H X S+ 0 0 33 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.922 110.2 43.9 -61.7 -47.9 84.1 32.7 47.1 69 70 A V H X S+ 0 0 52 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.832 114.7 48.5 -71.1 -32.7 86.2 35.3 45.3 70 71 A R H X S+ 0 0 30 -4,-1.5 4,-2.6 -5,-0.2 5,-0.2 0.830 111.0 52.0 -74.4 -31.4 85.6 38.0 47.9 71 72 A L H X S+ 0 0 4 -4,-2.0 4,-1.3 1,-0.2 -2,-0.2 0.915 108.4 51.9 -65.2 -43.7 86.4 35.4 50.5 72 73 A N H < S+ 0 0 109 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.863 117.8 36.9 -61.7 -38.7 89.7 34.7 48.7 73 74 A W H >< S+ 0 0 41 -4,-1.6 3,-1.5 1,-0.1 -2,-0.2 0.949 115.0 49.1 -79.0 -52.9 90.7 38.4 48.5 74 75 A L H >X S+ 0 0 0 -4,-2.6 3,-2.4 1,-0.3 4,-2.4 0.697 90.4 82.0 -66.3 -19.7 89.5 39.7 51.9 75 76 A T T 3< S+ 0 0 65 -4,-1.3 -1,-0.3 1,-0.3 5,-0.2 0.701 82.1 64.6 -60.8 -19.8 91.1 36.9 53.9 76 77 A A T <4 S+ 0 0 82 -3,-1.5 -1,-0.3 -4,-0.1 -2,-0.2 0.542 116.4 26.4 -79.6 -6.9 94.5 38.7 53.7 77 78 A F T <4 S+ 0 0 66 -3,-2.4 -2,-0.2 1,-0.3 -1,-0.1 0.680 122.7 35.1-124.0 -38.3 93.0 41.6 55.8 78 79 A X S < S- 0 0 5 -4,-2.4 2,-0.7 135,-0.0 -1,-0.3 -0.840 88.2 -94.5-122.8 157.2 90.2 40.2 58.0 79 80 A P + 0 0 43 0, 0.0 134,-1.5 0, 0.0 -4,-0.1 -0.629 60.7 158.3 -73.4 112.6 89.6 37.0 59.8 80 81 A L - 0 0 17 -2,-0.7 134,-0.1 -5,-0.2 2,-0.1 -0.805 47.7 -81.4-127.7 165.8 87.5 34.9 57.4 81 82 A P - 0 0 7 0, 0.0 2,-0.4 0, 0.0 18,-0.1 -0.410 51.6-115.3 -61.2 148.6 86.6 31.2 56.8 82 83 A T - 0 0 81 -2,-0.1 16,-1.7 17,-0.0 2,-0.5 -0.744 23.0-119.2 -90.8 134.4 89.3 29.4 54.8 83 84 A I E +D 97 0A 52 -2,-0.4 14,-0.2 14,-0.2 3,-0.1 -0.616 36.9 168.4 -74.0 120.4 88.4 28.1 51.3 84 85 A K E - 0 0 97 12,-2.9 2,-0.3 -2,-0.5 13,-0.2 0.812 66.9 -10.1 -97.3 -42.9 88.8 24.3 51.3 85 86 A H E -D 96 0A 31 11,-1.9 11,-3.2 2,-0.0 2,-0.4 -0.950 56.1-173.1-161.5 136.1 87.1 23.6 47.9 86 87 A F E -D 95 0A 46 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -1.000 4.3-172.8-134.4 137.0 85.0 25.4 45.4 87 88 A I E -D 94 0A 52 7,-2.2 7,-2.7 -2,-0.4 2,-0.5 -0.995 1.9-170.5-130.7 129.7 83.2 24.0 42.3 88 89 A R E +D 93 0A 97 -2,-0.4 5,-0.2 5,-0.2 -2,-0.0 -0.971 10.0 168.7-122.2 119.1 81.4 25.9 39.5 89 90 A T E > -D 92 0A 58 3,-2.9 3,-1.3 -2,-0.5 -2,-0.0 -0.742 56.6 -84.5-113.8 168.1 79.3 24.3 36.9 90 91 A P T 3 S+ 0 0 127 0, 0.0 3,-0.0 0, 0.0 -29,-0.0 0.788 125.8 13.1 -45.7 -38.2 77.0 26.2 34.5 91 92 A D T 3 S+ 0 0 81 -30,-0.1 -33,-1.7 1,-0.1 2,-0.3 0.168 121.6 65.9-126.5 17.5 74.1 26.3 36.9 92 93 A D E < -CD 57 89A 31 -3,-1.3 -3,-2.9 -35,-0.2 2,-0.4 -0.999 47.8-173.1-144.2 142.0 75.7 25.3 40.2 93 94 A A E -CD 56 88A 0 -37,-2.2 -37,-2.8 -2,-0.3 2,-0.5 -0.986 6.6-166.9-134.9 126.0 78.2 26.5 42.7 94 95 A W E -CD 55 87A 82 -7,-2.7 -7,-2.2 -2,-0.4 2,-0.6 -0.953 4.7-169.6-114.7 122.3 79.5 24.6 45.7 95 96 A L E -CD 54 86A 2 -41,-2.8 -41,-2.9 -2,-0.5 2,-0.6 -0.931 2.9-173.5-118.4 113.3 81.5 26.4 48.4 96 97 A L E +CD 53 85A 1 -11,-3.2 -12,-2.9 -2,-0.6 -11,-1.9 -0.912 18.4 160.8-108.6 115.3 83.3 24.4 51.1 97 98 A T E -CD 52 83A 16 -45,-2.7 -45,-2.8 -2,-0.6 -14,-0.2 -0.812 43.0 -88.3-128.3 167.3 84.9 26.5 53.9 98 99 A T E -C 51 0A 39 -16,-1.7 2,-0.3 -2,-0.3 -47,-0.3 -0.530 46.1-114.4 -73.4 141.1 86.2 26.1 57.4 99 100 A A - 0 0 17 -49,-2.7 -49,-0.2 -2,-0.2 -1,-0.1 -0.583 18.7-135.7 -74.9 134.3 83.6 26.6 60.2 100 101 A I - 0 0 22 -2,-0.3 105,-0.1 2,-0.0 112,-0.1 -0.856 28.6-130.1 -89.0 116.1 84.2 29.6 62.4 101 102 A P + 0 0 69 0, 0.0 2,-0.3 0, 0.0 110,-0.2 -0.322 63.5 38.8 -70.4 147.2 83.6 28.3 66.0 102 103 A G S S- 0 0 40 104,-0.1 2,-0.3 -2,-0.0 104,-0.2 -0.828 88.7 -54.4 120.9-157.2 81.3 30.1 68.4 103 104 A K E -E 205 0B 79 102,-2.7 102,-3.5 -2,-0.3 98,-0.0 -0.918 50.3-102.5-126.1 152.5 78.0 31.9 68.2 104 105 A T E > -E 204 0B 19 -2,-0.3 4,-2.0 100,-0.3 100,-0.3 -0.241 35.7-108.5 -66.9 160.7 76.7 34.8 66.0 105 106 A A H > S+ 0 0 0 98,-2.9 4,-1.5 95,-1.1 96,-0.2 0.832 120.9 57.3 -58.5 -33.1 76.5 38.3 67.4 106 107 A F H > S+ 0 0 44 94,-1.4 4,-1.4 97,-0.2 -1,-0.2 0.933 105.8 48.7 -63.3 -46.6 72.7 37.8 67.3 107 108 A Q H >> S+ 0 0 74 93,-0.2 4,-3.1 1,-0.2 3,-0.5 0.938 112.1 46.3 -60.0 -50.6 72.8 34.7 69.5 108 109 A V H 3X S+ 0 0 19 -4,-2.0 4,-1.9 1,-0.2 7,-0.2 0.792 107.9 58.3 -67.1 -27.0 75.0 36.2 72.2 109 110 A L H 3< S+ 0 0 6 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.837 114.3 37.6 -69.1 -32.7 72.9 39.4 72.2 110 111 A E H << S+ 0 0 122 -4,-1.4 -2,-0.2 -3,-0.5 -3,-0.1 0.916 120.0 45.0 -80.8 -48.5 69.9 37.3 73.1 111 112 A E H < S+ 0 0 85 -4,-3.1 -3,-0.2 1,-0.3 -2,-0.2 0.782 126.1 31.7 -67.7 -28.9 71.6 34.8 75.4 112 113 A Y >< + 0 0 124 -4,-1.9 3,-1.7 -5,-0.3 -1,-0.3 -0.665 62.9 169.7-133.5 79.7 73.5 37.5 77.2 113 114 A P G > S+ 0 0 96 0, 0.0 3,-0.7 0, 0.0 4,-0.2 0.694 79.6 59.3 -62.7 -21.0 71.5 40.8 77.3 114 115 A D G 3 S+ 0 0 159 1,-0.2 3,-0.3 2,-0.1 4,-0.2 0.561 96.9 60.0 -86.4 -9.5 74.0 42.3 79.8 115 116 A S G <> S+ 0 0 45 -3,-1.7 4,-2.6 -7,-0.2 -1,-0.2 0.270 73.2 108.3 -98.3 10.2 76.9 41.9 77.4 116 117 A G H <> S+ 0 0 3 -3,-0.7 4,-2.5 1,-0.2 5,-0.2 0.891 77.3 46.5 -54.7 -49.0 75.2 44.1 74.8 117 118 A E H > S+ 0 0 86 -3,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.891 113.1 49.8 -64.0 -41.3 77.5 47.1 75.2 118 119 A N H > S+ 0 0 112 -4,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.903 111.0 49.8 -62.3 -42.6 80.6 44.9 75.1 119 120 A I H X S+ 0 0 9 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.930 110.6 49.4 -61.8 -47.2 79.4 43.2 72.0 120 121 A V H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.902 107.7 54.9 -58.6 -43.4 78.7 46.6 70.3 121 122 A D H X S+ 0 0 33 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.898 109.7 46.5 -57.9 -43.0 82.2 47.8 71.2 122 123 A A H X S+ 0 0 32 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.895 111.3 51.9 -66.2 -41.2 83.7 44.8 69.5 123 124 A L H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.899 109.3 50.3 -61.9 -41.9 81.5 45.3 66.4 124 125 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.902 111.6 47.2 -63.7 -43.8 82.6 48.9 66.2 125 126 A V H X S+ 0 0 99 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.921 112.2 50.2 -63.4 -45.1 86.3 48.1 66.4 126 127 A F H X S+ 0 0 12 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.876 112.5 48.1 -59.6 -39.2 85.9 45.3 63.8 127 128 A L H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.884 108.9 51.7 -72.6 -40.0 84.1 47.7 61.5 128 129 A R H < S+ 0 0 125 -4,-2.4 4,-0.3 2,-0.2 -2,-0.2 0.885 111.0 50.3 -61.2 -39.3 86.7 50.5 61.9 129 130 A R H >< S+ 0 0 135 -4,-2.2 3,-1.2 2,-0.2 4,-0.4 0.942 111.1 47.0 -63.4 -49.7 89.3 47.9 61.0 130 131 A L H >< S+ 0 0 2 -4,-2.2 3,-1.2 1,-0.3 63,-0.3 0.909 113.0 49.1 -58.3 -44.3 87.4 46.8 57.9 131 132 A H T 3< S+ 0 0 17 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.481 101.1 66.6 -77.3 -2.1 86.9 50.4 56.8 132 133 A S T < S+ 0 0 90 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.500 71.2 112.6 -95.1 -6.5 90.6 51.2 57.4 133 134 A I S < S- 0 0 14 -3,-1.2 60,-0.5 -4,-0.4 5,-0.1 -0.548 82.7-105.4 -67.0 123.6 91.7 48.9 54.5 134 135 A P > - 0 0 70 0, 0.0 3,-2.1 0, 0.0 4,-0.3 -0.296 21.3-134.7 -53.6 126.9 93.1 51.1 51.7 135 136 A V G > S+ 0 0 60 1,-0.3 3,-2.0 2,-0.2 86,-0.1 0.799 99.8 71.8 -54.3 -32.9 90.6 51.3 48.9 136 137 A C G 3 S+ 0 0 118 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.627 91.6 59.4 -61.8 -13.6 93.4 50.7 46.3 137 138 A N G < S+ 0 0 68 -3,-2.1 -1,-0.3 1,-0.0 -2,-0.2 0.616 85.2 93.5 -88.5 -13.6 93.6 47.1 47.5 138 139 A C < - 0 0 14 -3,-2.0 83,-0.1 -4,-0.3 -1,-0.0 -0.732 46.0-176.9 -95.6 114.8 90.0 46.2 46.6 139 140 A P + 0 0 88 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.421 62.4 90.7 -81.7 0.3 89.2 44.7 43.2 140 141 A F - 0 0 31 -70,-0.1 81,-2.5 2,-0.0 2,-0.5 -0.851 61.6-153.6-110.9 134.7 85.5 44.8 43.9 141 142 A N B +g 221 0C 76 -2,-0.4 81,-0.1 79,-0.2 78,-0.0 -0.891 28.3 152.0-107.2 124.3 83.0 47.5 43.1 142 143 A S + 0 0 4 79,-1.8 81,-0.2 -2,-0.5 -1,-0.1 0.039 24.3 145.7-137.0 26.1 79.8 47.9 45.2 143 144 A D > - 0 0 57 79,-0.2 4,-2.5 1,-0.1 3,-0.4 -0.087 64.4 -99.1 -64.5 169.1 79.1 51.6 44.9 144 145 A R H > S+ 0 0 62 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.841 121.7 55.7 -64.4 -35.2 75.5 52.9 44.8 145 146 A V H > S+ 0 0 107 2,-0.2 4,-1.6 1,-0.2 -1,-0.3 0.880 112.6 44.3 -63.4 -37.2 75.4 53.3 41.0 146 147 A F H > S+ 0 0 82 -3,-0.4 4,-1.5 2,-0.2 -2,-0.2 0.920 116.0 45.4 -71.5 -45.8 76.4 49.7 40.7 147 148 A R H X S+ 0 0 4 -4,-2.5 4,-3.0 2,-0.2 -2,-0.2 0.848 111.4 53.5 -67.2 -36.3 74.0 48.4 43.4 148 149 A L H X S+ 0 0 16 -4,-2.9 4,-2.5 2,-0.2 -1,-0.2 0.926 108.8 47.6 -65.8 -45.8 71.1 50.5 42.1 149 150 A A H X S+ 0 0 61 -4,-1.6 4,-1.3 -5,-0.2 -1,-0.2 0.849 114.9 48.7 -61.7 -34.2 71.4 49.1 38.5 150 151 A Q H X S+ 0 0 72 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.914 109.9 50.3 -69.9 -45.2 71.6 45.7 40.2 151 152 A A H X S+ 0 0 0 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.862 107.6 54.2 -61.8 -38.0 68.5 46.4 42.3 152 153 A Q H X S+ 0 0 85 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.869 107.6 50.8 -64.5 -37.1 66.6 47.5 39.2 153 154 A S H X S+ 0 0 60 -4,-1.3 4,-1.1 2,-0.2 -2,-0.2 0.907 110.4 48.0 -67.1 -43.3 67.4 44.2 37.5 154 155 A R H <>S+ 0 0 59 -4,-2.1 5,-2.7 2,-0.2 6,-0.8 0.847 112.6 50.6 -65.8 -34.5 66.2 42.2 40.5 155 156 A X H ><5S+ 0 0 19 -4,-2.0 3,-1.8 1,-0.2 -2,-0.2 0.952 109.9 48.1 -66.4 -50.5 63.0 44.3 40.6 156 157 A N H 3<5S+ 0 0 112 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.673 110.3 53.4 -66.5 -18.5 62.3 43.9 36.9 157 158 A N T 3<5S- 0 0 108 -4,-1.1 -1,-0.3 -5,-0.1 -2,-0.2 0.245 113.1-117.2-100.7 12.0 62.8 40.1 37.2 158 159 A G T < 5S+ 0 0 67 -3,-1.8 -3,-0.2 1,-0.1 -2,-0.1 0.829 78.6 124.2 59.6 37.0 60.3 39.8 40.1 159 160 A L < + 0 0 79 -5,-2.7 2,-0.4 -6,-0.1 -4,-0.2 0.606 33.5 108.6-101.2 -16.1 63.0 38.6 42.5 160 161 A V - 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0 0 18 -49,-3.0 -49,-0.1 -2,-0.2 -1,-0.1 -0.564 21.0-132.7 -75.5 135.7 34.4 72.8 64.3 367 101 B I - 0 0 23 -2,-0.3 2,-0.1 -19,-0.0 105,-0.1 -0.830 27.5-129.6 -87.6 119.7 37.3 73.5 62.0 368 102 B P + 0 0 74 0, 0.0 2,-0.3 0, 0.0 110,-0.2 -0.400 63.2 39.8 -72.0 143.1 36.2 72.7 58.4 369 103 B G S S- 0 0 45 -2,-0.1 2,-0.3 104,-0.1 104,-0.2 -0.840 86.2 -55.8 126.6-160.2 38.2 70.5 56.1 370 104 B K E -N 472 0F 72 102,-2.3 102,-3.7 -2,-0.3 2,-0.0 -0.868 51.0-100.1-121.0 156.6 40.2 67.2 56.3 371 105 B T E > -N 471 0F 24 -2,-0.3 4,-2.4 100,-0.3 3,-0.3 -0.321 35.0-111.0 -68.9 158.0 43.1 66.2 58.6 372 106 B A H > S+ 0 0 0 98,-2.5 4,-2.3 95,-1.0 5,-0.2 0.866 121.4 56.4 -56.3 -37.2 46.6 66.3 57.1 373 107 B F H > S+ 0 0 47 94,-1.6 4,-1.1 97,-0.3 -1,-0.2 0.889 108.4 46.6 -61.4 -41.1 46.5 62.5 57.3 374 108 B Q H > S+ 0 0 78 93,-0.3 4,-2.5 -3,-0.3 3,-0.3 0.947 114.2 45.0 -67.2 -50.4 43.4 62.4 55.1 375 109 B V H X S+ 0 0 23 -4,-2.4 4,-2.4 1,-0.2 7,-0.2 0.860 113.5 51.0 -63.2 -36.3 44.6 64.9 52.5 376 110 B L H < S+ 0 0 3 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.758 113.4 46.5 -72.0 -24.5 48.0 63.1 52.4 377 111 B E H < S+ 0 0 120 -4,-1.1 -2,-0.2 -3,-0.3 -1,-0.2 0.835 116.9 41.6 -84.7 -36.4 46.2 59.8 51.9 378 112 B E H < S+ 0 0 91 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.900 125.4 30.6 -78.7 -44.7 43.8 61.1 49.2 379 113 B Y >< + 0 0 114 -4,-2.4 3,-1.6 -5,-0.2 -1,-0.2 -0.727 63.8 169.9-120.6 81.0 46.1 63.2 47.1 380 114 B P G > S+ 0 0 88 0, 0.0 3,-1.3 0, 0.0 4,-0.2 0.730 75.5 64.9 -64.1 -24.6 49.6 61.6 47.4 381 115 B D G 3 S+ 0 0 150 1,-0.3 3,-0.4 2,-0.1 4,-0.2 0.657 95.2 58.9 -74.1 -16.0 51.0 63.9 44.6 382 116 B S G <> S+ 0 0 46 -3,-1.6 4,-2.3 -7,-0.2 -1,-0.3 0.143 73.2 112.0 -95.2 18.3 50.4 66.9 46.9 383 117 B G H <> S+ 0 0 3 -3,-1.3 4,-2.3 1,-0.2 -1,-0.2 0.889 76.0 47.0 -58.9 -44.2 52.7 65.4 49.5 384 118 B E H > S+ 0 0 96 -3,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.892 112.1 49.9 -67.0 -41.0 55.4 68.1 49.1 385 119 B N H > S+ 0 0 116 -4,-0.2 4,-1.4 2,-0.2 -2,-0.2 0.865 111.3 50.0 -65.6 -37.2 52.9 70.9 49.2 386 120 B I H X S+ 0 0 8 -4,-2.3 4,-1.9 2,-0.2 3,-0.2 0.945 110.4 48.5 -64.7 -49.6 51.4 69.5 52.4 387 121 B V H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.858 107.1 57.0 -60.6 -36.8 54.7 69.1 54.1 388 122 B D H X S+ 0 0 37 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.898 107.5 47.8 -60.9 -41.0 55.7 72.7 53.1 389 123 B A H X S+ 0 0 26 -4,-1.4 4,-2.3 -3,-0.2 -1,-0.2 0.861 111.0 51.9 -68.2 -36.3 52.5 74.0 54.9 390 124 B L H X S+ 0 0 0 -4,-1.9 4,-3.0 2,-0.2 5,-0.2 0.921 109.4 48.8 -65.2 -45.1 53.4 71.8 57.9 391 125 B A H X S+ 0 0 1 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.906 112.7 47.7 -63.4 -43.5 56.9 73.2 58.2 392 126 B V H X S+ 0 0 101 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.938 114.5 46.8 -60.3 -48.4 55.7 76.8 57.9 393 127 B F H X S+ 0 0 13 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.918 114.3 46.8 -59.9 -46.5 53.0 76.2 60.5 394 128 B L H X S+ 0 0 0 -4,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.857 110.7 52.6 -67.0 -36.0 55.5 74.4 62.9 395 129 B R H X S+ 0 0 124 -4,-2.4 4,-0.6 -5,-0.2 -1,-0.2 0.884 109.0 50.5 -65.0 -39.2 58.1 77.2 62.4 396 130 B R H >< S+ 0 0 133 -4,-2.2 3,-0.7 2,-0.2 4,-0.5 0.911 110.7 48.5 -64.7 -43.7 55.4 79.8 63.3 397 131 B L H >< S+ 0 0 1 -4,-2.1 3,-0.8 1,-0.2 63,-0.3 0.891 113.1 47.3 -62.7 -41.0 54.5 77.9 66.5 398 132 B H H 3< S+ 0 0 13 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.516 101.8 65.9 -81.9 -5.6 58.1 77.5 67.5 399 133 B S T << S+ 0 0 88 -3,-0.7 -1,-0.2 -4,-0.6 -2,-0.2 0.589 72.5 113.4 -89.2 -13.2 58.8 81.2 66.8 400 134 B I S < S- 0 0 13 -3,-0.8 60,-0.5 -4,-0.5 2,-0.1 -0.445 83.1-105.8 -60.8 122.0 56.5 82.3 69.6 401 135 B P > - 0 0 68 0, 0.0 3,-2.6 0, 0.0 4,-0.3 -0.322 21.5-136.3 -55.1 122.5 58.7 83.9 72.3 402 136 B V G > S+ 0 0 61 1,-0.3 3,-1.9 2,-0.2 86,-0.1 0.785 100.1 70.9 -51.2 -32.6 59.0 81.4 75.2 403 137 B C G 3 S+ 0 0 113 1,-0.3 -1,-0.3 3,-0.1 -3,-0.0 0.674 91.9 59.6 -61.0 -18.1 58.4 84.3 77.7 404 138 B N G < S+ 0 0 70 -3,-2.6 -1,-0.3 1,-0.0 -2,-0.2 0.594 86.7 90.5 -85.4 -12.1 54.8 84.4 76.5 405 139 B C < - 0 0 14 -3,-1.9 83,-0.1 -4,-0.3 -1,-0.0 -0.787 47.7-176.2 -99.4 117.9 54.0 80.8 77.5 406 140 B P + 0 0 94 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.292 61.2 92.9 -88.1 7.2 52.7 80.1 81.1 407 141 B F - 0 0 33 -70,-0.0 81,-2.6 2,-0.0 2,-0.6 -0.877 60.8-152.9-112.6 136.2 52.7 76.3 80.5 408 142 B N B +p 488 0G 80 -2,-0.4 81,-0.1 79,-0.2 79,-0.0 -0.917 28.5 152.5-108.3 119.4 55.5 73.9 81.3 409 143 B S + 0 0 4 79,-2.1 81,-0.2 -2,-0.6 80,-0.1 0.065 25.5 145.0-130.0 24.5 55.8 70.7 79.2 410 144 B D > - 0 0 58 79,-0.2 4,-2.5 78,-0.1 3,-0.5 -0.016 65.2 -97.9 -65.0 171.5 59.5 69.9 79.5 411 145 B R H > S+ 0 0 56 1,-0.3 4,-3.4 2,-0.2 5,-0.2 0.826 122.5 56.4 -63.2 -33.6 60.9 66.4 79.6 412 146 B V H > S+ 0 0 101 2,-0.2 4,-1.3 1,-0.2 -1,-0.3 0.881 112.1 43.8 -65.1 -37.4 61.3 66.4 83.4 413 147 B F H > S+ 0 0 76 -3,-0.5 4,-1.4 2,-0.2 -2,-0.2 0.903 117.2 45.5 -70.6 -43.2 57.6 67.2 83.6 414 148 B R H X S+ 0 0 2 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.884 109.8 53.3 -69.9 -40.8 56.7 64.6 80.9 415 149 B L H X S+ 0 0 21 -4,-3.4 4,-2.5 1,-0.2 -1,-0.2 0.865 106.7 53.3 -63.1 -37.3 58.9 61.9 82.4 416 150 B A H X S+ 0 0 58 -4,-1.3 4,-1.8 -5,-0.2 -1,-0.2 0.890 110.4 47.5 -63.6 -40.0 57.2 62.3 85.8 417 151 B Q H X S+ 0 0 66 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.907 111.4 51.2 -64.6 -43.3 53.8 61.8 84.1 418 152 B A H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.906 108.8 49.9 -62.5 -44.4 55.1 58.8 82.2 419 153 B Q H X S+ 0 0 95 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.903 111.5 49.4 -60.9 -42.4 56.4 57.1 85.3 420 154 B S H X S+ 0 0 60 -4,-1.8 4,-1.5 1,-0.2 -2,-0.2 0.906 112.0 48.0 -63.2 -42.6 53.1 57.7 87.0 421 155 B R H <>S+ 0 0 76 -4,-2.4 5,-2.8 2,-0.2 6,-0.7 0.850 112.3 49.9 -67.4 -35.3 51.2 56.3 84.1 422 156 B X H ><5S+ 0 0 29 -4,-2.4 3,-1.6 3,-0.2 -2,-0.2 0.947 110.8 47.9 -66.8 -49.6 53.5 53.2 84.0 423 157 B N H 3<5S+ 0 0 112 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.783 111.7 50.9 -63.3 -28.9 53.1 52.5 87.7 424 158 B N T 3<5S- 0 0 110 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.361 113.7-116.8 -91.8 4.9 49.3 52.8 87.5 425 159 B G T < 5S+ 0 0 63 -3,-1.6 -3,-0.2 -4,-0.1 -2,-0.1 0.767 76.3 130.2 67.8 27.8 49.1 50.4 84.5 426 160 B L < + 0 0 91 -5,-2.8 2,-0.5 -6,-0.2 -4,-0.2 0.551 41.3 99.0 -88.8 -8.5 47.8 53.1 82.2 427 161 B V - 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