==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-NOV-09 3AAP . COMPND 2 MOLECULE: ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: LEGIONELLA PNEUMOPHILA; . AUTHOR J.P.VIVIAN,T.BEDDOE,J.ROSSJOHN . 353 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15697.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 47 13.3 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 . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 . 18 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 95 26.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 1 2 0 1 1 0 0 2 2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 0 1 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 PARALLEL BRIDGES PER LADDER . 1 0 1 1 0 1 1 1 1 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 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 41 A K 0 0 140 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -44.1 41.3 48.4 -0.2 2 42 A H - 0 0 107 21,-0.1 2,-0.2 1,-0.0 21,-0.2 -0.716 360.0 -93.0-127.8 171.0 38.4 46.4 1.2 3 43 A S E -A 22 0A 54 19,-2.1 19,-2.2 -2,-0.2 2,-0.3 -0.566 41.7-159.7 -79.2 154.7 34.9 46.8 2.7 4 44 A C E +A 21 0A 37 17,-0.2 2,-0.3 -2,-0.2 17,-0.2 -0.982 14.1 178.1-139.8 149.7 34.6 47.2 6.4 5 45 A I E -A 20 0A 2 15,-2.0 15,-2.9 -2,-0.3 2,-0.4 -0.987 17.2-142.7-148.5 145.3 31.9 46.8 9.0 6 46 A A E -Ab 19 73A 0 66,-2.6 68,-2.0 -2,-0.3 2,-0.4 -0.923 12.8-170.3-113.7 140.7 31.7 47.1 12.8 7 47 A V E -Ab 18 74A 0 11,-2.8 11,-2.5 -2,-0.4 2,-0.6 -0.996 7.4-157.5-130.5 124.9 29.7 44.8 15.1 8 48 A I E -Ab 17 75A 0 66,-3.3 68,-2.7 -2,-0.4 2,-0.8 -0.922 3.3-158.2-103.9 122.3 29.2 45.5 18.8 9 49 A D E -Ab 16 76A 27 7,-2.9 7,-2.5 -2,-0.6 2,-1.2 -0.876 6.2-166.1 -96.1 105.1 28.4 42.5 20.9 10 50 A A E +Ab 15 77A 2 66,-2.7 68,-2.2 -2,-0.8 71,-0.4 -0.731 23.6 173.7 -96.6 87.4 26.6 44.0 24.0 11 51 A G - 0 0 11 3,-1.6 34,-0.5 -2,-1.2 35,-0.3 -0.204 46.2 -93.0 -91.1-179.3 26.8 40.9 26.2 12 52 A S S S+ 0 0 61 1,-0.2 32,-0.6 32,-0.1 3,-0.1 0.868 121.8 32.5 -65.0 -36.2 25.8 40.3 29.9 13 53 A T S S- 0 0 91 1,-0.2 2,-0.3 30,-0.2 -1,-0.2 0.544 130.8 -30.7 -98.8 -9.0 29.3 40.9 31.3 14 54 A G - 0 0 5 -3,-0.3 -3,-1.6 29,-0.2 2,-0.4 -0.964 61.8 -94.0 171.3 172.9 30.6 43.6 28.9 15 55 A S E -AC 10 41A 0 26,-2.0 26,-2.4 -2,-0.3 2,-0.5 -0.961 28.2-161.8-118.5 136.4 30.5 45.0 25.3 16 56 A R E -AC 9 40A 88 -7,-2.5 -7,-2.9 -2,-0.4 2,-0.4 -0.979 5.2-153.8-122.9 123.1 33.0 44.0 22.6 17 57 A L E -AC 8 39A 0 22,-3.1 22,-1.6 -2,-0.5 2,-0.4 -0.792 13.2-172.5 -90.4 129.8 33.5 46.0 19.4 18 58 A H E -AC 7 38A 3 -11,-2.5 -11,-2.8 -2,-0.4 2,-0.5 -0.994 7.4-164.2-122.2 128.8 34.8 44.1 16.4 19 59 A I E -AC 6 37A 0 18,-2.7 17,-2.9 -2,-0.4 18,-1.2 -0.971 14.2-170.0-113.2 128.7 35.8 45.8 13.2 20 60 A Y E -AC 5 35A 5 -15,-2.9 -15,-2.0 -2,-0.5 2,-0.4 -0.934 15.0-155.5-118.8 139.7 36.1 43.4 10.2 21 61 A S E +AC 4 34A 16 13,-2.8 13,-2.7 -2,-0.4 2,-0.3 -0.852 28.1 161.1-104.4 150.7 37.5 43.9 6.7 22 62 A Y E -A 3 0A 25 -19,-2.2 -19,-2.1 -2,-0.4 2,-0.2 -0.984 32.3-135.2-157.2 161.7 36.2 41.7 3.9 23 63 A D E - C 0 31A 48 8,-2.7 8,-2.8 -2,-0.3 2,-0.4 -0.720 25.2-126.9-110.1 170.1 35.8 41.3 0.2 24 64 A T E - C 0 30A 70 6,-0.3 2,-0.1 -2,-0.2 -2,-0.0 -0.976 19.8-148.4-120.1 133.1 32.6 40.2 -1.6 25 65 A D > - 0 0 40 4,-2.4 3,-1.7 -2,-0.4 4,-0.1 -0.190 39.5 -83.9 -88.8-172.5 32.6 37.3 -4.1 26 66 A D T 3 S+ 0 0 162 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.452 125.8 62.2 -77.1 2.1 30.4 36.7 -7.2 27 67 A T T 3 S- 0 0 46 2,-0.2 149,-0.4 0, 0.0 -1,-0.3 0.218 118.7-109.0-101.7 10.0 27.6 35.3 -5.0 28 68 A N S < S+ 0 0 143 -3,-1.7 -2,-0.1 1,-0.2 -4,-0.0 0.870 79.7 132.3 63.7 36.0 27.3 38.6 -3.2 29 69 A T - 0 0 5 -4,-0.1 -4,-2.4 145,-0.1 -1,-0.2 -0.968 61.8-109.1-122.5 132.5 28.8 36.9 -0.1 30 70 A P E +C 24 0A 5 0, 0.0 2,-0.3 0, 0.0 -6,-0.3 -0.268 39.6 177.6 -56.4 139.8 31.7 38.2 2.1 31 71 A I E +C 23 0A 24 -8,-2.8 -8,-2.7 1,-0.1 3,-0.2 -0.921 56.2 31.4-134.4 167.2 35.0 36.4 1.9 32 72 A H E S- 0 0 109 -2,-0.3 2,-0.3 -10,-0.2 -1,-0.1 0.887 75.5-172.4 53.1 44.7 38.4 36.8 3.5 33 73 A I E + 0 0 12 -11,-0.1 2,-0.4 -3,-0.1 -11,-0.2 -0.535 6.4 177.5 -72.2 128.0 36.8 38.2 6.6 34 74 A E E -C 21 0A 125 -13,-2.7 -13,-2.8 -2,-0.3 2,-0.5 -0.998 30.5-130.6-136.5 131.3 39.5 39.5 9.0 35 75 A E E +C 20 0A 84 -2,-0.4 -15,-0.3 -15,-0.2 3,-0.1 -0.733 27.1 175.5 -78.3 124.4 39.1 41.2 12.3 36 76 A I E + 0 0 79 -17,-2.9 2,-0.3 -2,-0.5 -16,-0.2 0.534 64.0 13.9-108.6 -9.4 41.3 44.4 12.2 37 77 A W E -C 19 0A 57 -18,-1.2 -18,-2.7 29,-0.0 -1,-0.3 -0.950 59.3-174.8-163.6 145.6 40.4 45.9 15.6 38 78 A N E -C 18 0A 46 -2,-0.3 2,-0.3 -20,-0.2 -20,-0.2 -0.926 1.9-180.0-137.3 156.4 38.8 44.8 18.8 39 79 A K E -C 17 0A 70 -22,-1.6 -22,-3.1 -2,-0.3 2,-0.4 -0.881 6.2-166.5-158.4 132.2 37.8 46.7 22.0 40 80 A K E -C 16 0A 75 -2,-0.3 2,-0.3 -24,-0.2 -24,-0.2 -0.974 7.0-178.2-122.8 138.9 36.1 45.4 25.2 41 81 A I E -C 15 0A 11 -26,-2.4 -26,-2.0 -2,-0.4 -2,-0.0 -0.930 21.1-104.8-128.8 152.6 34.6 47.4 28.0 42 82 A K S S+ 0 0 146 -2,-0.3 -28,-0.2 -28,-0.2 2,-0.2 -0.876 72.6 37.6-119.5 161.3 32.9 46.5 31.3 43 83 A P S S- 0 0 61 0, 0.0 -28,-0.2 0, 0.0 -29,-0.2 0.639 88.3 -90.7 -87.4-164.0 30.4 46.2 32.7 44 84 A G > - 0 0 2 -32,-0.6 3,-1.8 -30,-0.2 4,-0.4 -0.338 31.5-121.3 -62.3 146.5 27.4 44.9 30.6 45 85 A F G > S+ 0 0 1 -34,-0.5 3,-1.5 1,-0.3 -1,-0.1 0.873 112.1 59.5 -55.4 -40.3 25.3 47.6 28.9 46 86 A A G 3 S+ 0 0 21 -35,-0.3 -1,-0.3 1,-0.3 -34,-0.1 0.528 101.1 56.5 -69.8 -8.0 22.2 46.3 30.7 47 87 A S G < S+ 0 0 80 -3,-1.8 -1,-0.3 -35,-0.1 2,-0.2 0.468 90.6 87.8 -99.6 -8.3 23.9 47.0 34.1 48 88 A I S < S- 0 0 17 -3,-1.5 7,-0.0 -4,-0.4 6,-0.0 -0.592 91.4 -92.1 -95.3 157.6 24.6 50.8 33.5 49 89 A Q - 0 0 123 -2,-0.2 2,-2.1 1,-0.1 6,-0.2 -0.480 36.5-131.0 -68.0 124.9 22.3 53.7 34.3 50 90 A P + 0 0 29 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.437 65.3 114.5 -81.0 66.2 20.3 54.5 31.1 51 91 A N S > S- 0 0 46 -2,-2.1 4,-2.6 1,-0.1 5,-0.3 -0.840 78.6-102.4-126.1 169.3 20.9 58.2 31.0 52 92 A S H > S+ 0 0 63 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.925 116.8 49.1 -60.3 -47.0 22.8 60.5 28.6 53 93 A V H > S+ 0 0 103 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.908 115.1 43.5 -60.1 -40.7 25.9 61.0 30.7 54 94 A T H > S+ 0 0 36 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.926 116.2 46.1 -74.1 -42.9 26.4 57.3 31.4 55 95 A I H X S+ 0 0 2 -4,-2.6 4,-3.0 1,-0.2 5,-0.4 0.887 112.5 51.5 -67.5 -39.3 25.7 56.1 27.9 56 96 A D H X S+ 0 0 78 -4,-2.6 4,-2.3 -5,-0.3 5,-0.2 0.946 111.2 47.2 -61.3 -45.2 28.0 58.8 26.4 57 97 A A H X S+ 0 0 58 -4,-2.0 4,-2.2 -5,-0.2 -2,-0.2 0.936 115.7 46.5 -62.9 -42.6 30.8 57.8 28.8 58 98 A Y H X S+ 0 0 7 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.945 115.3 42.1 -67.2 -51.8 30.3 54.1 27.9 59 99 A L H X S+ 0 0 0 -4,-3.0 4,-2.6 1,-0.2 5,-0.3 0.874 113.6 54.6 -66.2 -33.2 30.0 54.5 24.1 60 100 A T H X S+ 0 0 57 -4,-2.3 4,-2.4 -5,-0.4 5,-0.2 0.936 108.8 47.7 -65.5 -42.9 33.0 56.9 24.1 61 101 A M H < S+ 0 0 108 -4,-2.2 4,-0.3 -5,-0.2 -1,-0.2 0.872 116.5 44.8 -63.8 -35.3 35.2 54.5 25.9 62 102 A L H < S+ 0 0 0 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.894 128.8 20.6 -75.0 -38.4 34.2 51.7 23.5 63 103 A L H >< S+ 0 0 1 -4,-2.6 3,-1.7 -5,-0.2 -3,-0.2 0.651 94.3 90.5-109.2 -22.2 34.5 53.6 20.2 64 104 A A T 3< S+ 0 0 54 -4,-2.4 -3,-0.1 -5,-0.3 -1,-0.1 0.781 91.1 44.2 -59.4 -35.7 36.7 56.7 20.7 65 105 A D T 3 S+ 0 0 116 -4,-0.3 -1,-0.3 -5,-0.2 -2,-0.1 0.438 77.5 132.0 -93.3 1.0 40.1 55.1 19.8 66 106 A A < - 0 0 10 -3,-1.7 -3,-0.0 1,-0.2 -29,-0.0 -0.260 57.4-137.4 -58.3 135.0 39.0 53.1 16.7 67 107 A P S S+ 0 0 89 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 0.398 75.7 91.9 -75.0 6.1 41.4 53.6 13.7 68 108 A I - 0 0 34 3,-0.0 2,-0.3 0, 0.0 3,-0.1 -0.359 55.2-163.0 -99.3 166.8 38.4 53.9 11.4 69 109 A H + 0 0 112 1,-0.1 37,-0.1 -2,-0.1 36,-0.1 -0.890 69.9 5.9-151.7 130.2 36.2 56.7 10.0 70 110 A N S S+ 0 0 78 35,-1.7 36,-0.2 -2,-0.3 35,-0.1 0.989 81.4 150.2 67.9 65.6 32.7 56.4 8.4 71 111 A I E - d 0 106A 5 34,-1.3 36,-2.7 -3,-0.1 -1,-0.2 -0.951 49.8-107.3-127.6 142.2 32.0 52.7 8.8 72 112 A P E - d 0 107A 43 0, 0.0 -66,-2.6 0, 0.0 2,-0.4 -0.485 37.9-161.4 -68.0 142.8 28.6 51.0 9.2 73 113 A V E -bd 6 108A 0 34,-2.3 36,-3.2 -68,-0.2 37,-0.9 -0.992 15.3-162.5-130.7 136.6 27.9 49.7 12.8 74 114 A Y E -bd 7 110A 15 -68,-2.0 -66,-3.3 -2,-0.4 2,-0.7 -0.978 8.3-161.1-111.6 126.9 25.5 47.1 14.1 75 115 A F E +bd 8 111A 0 35,-2.9 37,-2.3 -2,-0.5 2,-0.6 -0.930 16.5 178.2-111.0 106.4 24.9 47.3 17.9 76 116 A Y E -bd 9 112A 3 -68,-2.7 -66,-2.7 -2,-0.7 2,-0.3 -0.947 11.7-162.5-116.8 114.3 23.5 43.9 19.0 77 117 A A E -bd 10 113A 0 35,-2.4 37,-2.3 -2,-0.6 -66,-0.2 -0.713 11.8-167.5 -92.7 149.4 22.7 43.2 22.6 78 118 A T >> - 0 0 10 -68,-2.2 4,-1.6 -2,-0.3 3,-0.9 0.069 49.3 -30.1-116.8-140.6 22.2 39.6 23.8 79 119 A A H 3> S+ 0 0 4 1,-0.3 4,-1.4 2,-0.2 5,-0.1 0.795 123.4 62.3 -58.6 -35.4 20.9 37.8 26.9 80 120 A G H 34 S+ 0 0 11 1,-0.2 3,-0.5 2,-0.2 -1,-0.3 0.926 110.6 39.7 -55.7 -45.0 21.8 40.4 29.5 81 121 A M H X4 S+ 0 0 3 -3,-0.9 3,-1.4 -71,-0.4 -1,-0.2 0.810 109.1 61.7 -71.8 -33.5 19.4 42.9 27.8 82 122 A R H 3< S+ 0 0 40 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.757 98.9 58.2 -61.4 -23.9 16.8 40.2 27.1 83 123 A L T 3< S+ 0 0 78 -4,-1.4 -1,-0.2 -3,-0.5 -2,-0.2 0.435 92.9 85.7 -84.8 -6.1 16.6 39.7 31.0 84 124 A L S < S- 0 0 44 -3,-1.4 5,-0.1 -5,-0.1 -38,-0.0 -0.727 95.1 -95.3 -95.3 147.2 15.6 43.3 31.5 85 125 A P >> - 0 0 82 0, 0.0 4,-1.9 0, 0.0 3,-0.8 -0.296 33.4-122.3 -54.9 145.9 12.1 44.4 31.2 86 126 A Q H 3> S+ 0 0 132 1,-0.2 4,-1.9 2,-0.2 -2,-0.0 0.856 111.1 57.0 -56.8 -40.7 11.3 45.8 27.7 87 127 A S H 3> S+ 0 0 86 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.793 109.0 49.9 -60.8 -27.1 10.2 49.2 29.0 88 128 A Q H X> S+ 0 0 54 -3,-0.8 4,-1.1 2,-0.2 3,-0.6 0.877 104.5 56.1 -79.2 -42.8 13.6 49.4 30.5 89 129 A Q H 3X S+ 0 0 15 -4,-1.9 4,-2.1 1,-0.2 3,-0.3 0.886 99.6 61.3 -53.5 -41.5 15.3 48.4 27.3 90 130 A K H 3X S+ 0 0 119 -4,-1.9 4,-2.7 1,-0.2 5,-0.2 0.859 96.5 59.4 -57.8 -37.1 13.7 51.3 25.5 91 131 A K H < S+ 0 0 39 -4,-2.5 3,-1.0 1,-0.2 -1,-0.2 0.916 109.2 47.4 -58.3 -45.8 24.2 59.5 20.8 100 140 A F H >< S+ 0 0 10 -4,-2.4 3,-1.0 1,-0.3 -1,-0.2 0.828 105.8 59.3 -69.3 -27.6 24.8 58.0 17.3 101 141 A R H 3< S+ 0 0 151 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.705 99.0 60.6 -68.5 -19.4 22.8 60.9 15.7 102 142 A Q T << S+ 0 0 110 -3,-1.0 2,-0.3 -4,-0.9 -1,-0.2 0.365 103.7 53.4 -89.7 2.3 25.3 63.4 17.2 103 143 A Q < - 0 0 52 -3,-1.0 0, 0.0 -4,-0.2 0, 0.0 -0.832 57.8-155.0-135.0 172.1 28.4 62.1 15.5 104 144 A S S S+ 0 0 85 -2,-0.3 -1,-0.1 3,-0.1 -4,-0.0 0.581 77.9 79.2-121.3 -21.5 29.6 61.3 12.0 105 145 A Q S S+ 0 0 44 -35,-0.1 -35,-1.7 -36,-0.1 -34,-1.3 0.793 95.2 49.7 -61.9 -32.3 32.4 58.7 12.4 106 146 A W E -d 71 0A 9 -36,-0.2 2,-0.9 -6,-0.2 -3,-0.1 -0.939 66.7-155.3-117.4 130.7 29.9 55.8 12.9 107 147 A Q E -d 72 0A 95 -36,-2.7 -34,-2.3 -2,-0.5 2,-0.4 -0.853 20.4-148.1-104.4 96.2 27.0 55.0 10.6 108 148 A L E +d 73 0A 50 -2,-0.9 -34,-0.2 -36,-0.2 3,-0.1 -0.505 22.5 174.8 -68.8 118.6 24.6 53.1 12.9 109 149 A V E - 0 0 68 -36,-3.2 2,-0.3 -2,-0.4 -35,-0.2 0.898 67.9 -9.0 -86.0 -47.8 22.7 50.6 10.8 110 150 A E E -d 74 0A 51 -37,-0.9 -35,-2.9 2,-0.1 2,-0.4 -0.990 51.0-171.4-150.0 140.2 20.7 48.9 13.6 111 151 A A E +d 75 0A 21 -2,-0.3 2,-0.3 -37,-0.2 -35,-0.2 -0.953 38.5 124.3-131.9 117.9 20.8 48.9 17.4 112 152 A K E -d 76 0A 81 -37,-2.3 -35,-2.4 -2,-0.4 2,-0.7 -0.980 65.0 -97.2-161.5 164.8 18.6 46.3 19.0 113 153 A T E -d 77 0A 28 -2,-0.3 -35,-0.2 -37,-0.2 2,-0.2 -0.851 46.5-144.2 -88.1 115.2 18.4 43.4 21.4 114 154 A I - 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0 0 84 0, 0.0 2,-0.5 0, 0.0 -109,-0.2 -0.104 7.3-139.1 -59.1 139.3 20.1 13.8 12.4 251 291 A V - 0 0 19 1,-0.1 -109,-0.2 -5,-0.1 3,-0.1 -0.854 9.7-164.9 -97.0 133.1 23.2 15.8 12.8 252 292 A N S S+ 0 0 92 -111,-2.2 2,-0.4 -2,-0.5 -110,-0.2 0.804 76.4 22.5 -85.0 -36.8 26.4 14.2 11.6 253 293 A E E -e 142 0B 70 -112,-1.9 -110,-2.6 78,-0.0 2,-0.4 -0.996 67.8-156.1-135.7 133.4 28.9 16.5 13.4 254 294 A W E -ei 143 333B 10 78,-0.6 80,-2.5 -2,-0.4 2,-0.4 -0.893 8.6-173.6-106.5 136.8 28.4 18.6 16.5 255 295 A Y E -ei 144 334B 26 -112,-2.3 -110,-2.3 -2,-0.4 2,-0.4 -0.980 6.2-160.5-124.5 139.8 30.5 21.7 17.3 256 296 A S E -ei 145 335B 1 78,-2.7 80,-2.5 -2,-0.4 2,-0.3 -0.950 7.1-175.4-121.1 141.4 30.3 23.6 20.5 257 297 A I E +e 146 0B 18 -112,-2.5 -110,-2.7 -2,-0.4 2,-0.4 -0.771 50.0 40.3-120.1 167.8 31.4 27.2 21.3 258 298 A G E > S-e 147 0B 42 -2,-0.3 3,-0.7 -112,-0.2 4,-0.4 -0.737 110.6 -1.4 97.9-141.2 31.3 29.0 24.7 259 299 A G T 3> S+ 0 0 7 -112,-2.5 4,-1.5 -2,-0.4 3,-0.5 0.588 105.3 81.9 -74.3 -16.9 32.2 27.6 28.0 260 300 A I H 3> S+ 0 0 1 -3,-0.3 4,-3.4 1,-0.2 5,-0.2 0.908 89.1 54.9 -56.8 -42.2 33.0 23.9 27.3 261 301 A S H <> S+ 0 0 4 -3,-0.7 4,-1.7 1,-0.2 -1,-0.2 0.851 103.0 55.9 -60.9 -35.4 36.6 24.6 26.2 262 302 A N H 4 S+ 0 0 98 -3,-0.5 4,-0.4 -4,-0.4 -1,-0.2 0.940 115.1 39.1 -61.9 -43.4 37.4 26.4 29.4 263 303 A L H >< S+ 0 0 3 -4,-1.5 3,-1.8 1,-0.2 6,-0.2 0.965 114.2 52.3 -68.8 -51.1 36.4 23.3 31.3 264 304 A A H 3< S+ 0 0 6 -4,-3.4 7,-0.3 1,-0.3 -1,-0.2 0.742 104.4 60.2 -60.0 -21.0 37.9 20.8 28.9 265 305 A S T 3< S+ 0 0 66 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.616 79.2 112.7 -83.8 -13.8 41.2 22.7 29.1 266 306 A S S X S- 0 0 16 -3,-1.8 3,-1.1 -4,-0.4 -3,-0.0 -0.224 76.5-123.7 -57.4 149.3 41.7 22.2 32.9 267 307 A Q T 3 S+ 0 0 158 1,-0.2 -1,-0.1 3,-0.1 -3,-0.0 0.640 110.3 64.4 -67.4 -15.6 44.5 20.0 34.1 268 308 A L T 3 S+ 0 0 19 -5,-0.1 2,-0.3 2,-0.0 -1,-0.2 0.689 98.0 62.8 -81.6 -21.4 41.9 17.9 35.9 269 309 A F < - 0 0 13 -3,-1.1 2,-0.5 -6,-0.2 12,-0.1 -0.750 68.9-152.8-102.8 152.5 40.2 16.8 32.6 270 310 A H + 0 0 117 -2,-0.3 2,-0.4 2,-0.0 -5,-0.1 -0.927 30.1 149.9-128.1 102.8 41.8 14.8 29.9 271 311 A F - 0 0 30 -2,-0.5 2,-0.3 -7,-0.3 3,-0.2 -0.987 22.4-162.2-130.5 144.5 40.4 15.4 26.4 272 312 A E > + 0 0 113 -2,-0.4 3,-1.2 3,-0.3 -2,-0.0 -0.823 65.7 28.1-120.9 163.0 42.3 15.2 23.1 273 313 A N T 3 S- 0 0 128 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.682 118.5 -78.8 65.2 22.2 41.7 16.4 19.6 274 314 A S T 3 S+ 0 0 35 1,-0.2 61,-2.8 -3,-0.2 2,-0.3 0.875 109.4 97.4 51.0 43.7 39.7 19.4 20.9 275 315 A E E < -J 334 0B 52 -3,-1.2 -3,-0.3 59,-0.3 2,-0.3 -0.964 48.3-174.6-149.8 168.5 36.7 17.2 21.4 276 316 A L E -J 333 0B 5 57,-2.1 57,-3.2 -2,-0.3 2,-0.4 -0.957 21.5-126.6-150.8 170.0 34.9 15.1 24.0 277 317 A T E > -J 332 0B 33 -2,-0.3 4,-2.3 55,-0.2 53,-0.2 -0.920 25.0-126.9-116.7 153.7 32.1 12.7 24.6 278 318 A N H > S+ 0 0 0 53,-0.6 4,-2.5 50,-0.4 5,-0.3 0.877 110.1 57.3 -64.8 -36.0 29.4 13.3 27.2 279 319 A Q H > S+ 0 0 88 50,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.942 110.3 43.4 -60.3 -45.6 30.0 9.9 28.8 280 320 A S H > S+ 0 0 27 49,-0.4 4,-2.7 1,-0.2 5,-0.2 0.865 112.0 54.1 -65.9 -39.6 33.7 10.8 29.4 281 321 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.934 110.8 44.4 -59.6 -49.4 32.8 14.3 30.6 282 322 A L H X S+ 0 0 22 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.908 114.5 49.8 -65.3 -41.4 30.4 13.0 33.3 283 323 A Q H X S+ 0 0 105 -4,-2.1 4,-2.6 -5,-0.3 5,-0.3 0.943 112.9 45.8 -63.5 -46.4 32.8 10.2 34.4 284 324 A Q H X S+ 0 0 28 -4,-2.7 4,-2.8 2,-0.2 5,-0.4 0.917 114.4 47.7 -64.4 -41.1 35.8 12.6 34.7 285 325 A G H X>S+ 0 0 0 -4,-2.4 5,-2.6 -5,-0.2 4,-2.0 0.940 113.0 49.2 -63.7 -43.2 33.7 15.2 36.6 286 326 A D H <>S+ 0 0 31 -4,-2.6 5,-2.2 3,-0.2 -2,-0.2 0.924 120.4 35.2 -61.4 -46.5 32.3 12.6 38.9 287 327 A N H <5S+ 0 0 87 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.882 124.4 37.5 -78.0 -43.0 35.7 11.1 39.7 288 328 A Q H <5S+ 0 0 82 -4,-2.8 -3,-0.2 -5,-0.3 -2,-0.2 0.716 135.4 7.1 -87.0 -24.6 38.0 14.1 39.7 289 329 A I T ><5S+ 0 0 0 -4,-2.0 3,-1.4 -5,-0.4 -82,-0.5 0.692 121.4 51.6-122.6 -55.0 35.7 16.7 41.3 290 330 A b T 3 -k 207 0C 49 -2,-0.3 4,-2.2 -87,-0.1 -85,-0.2 -0.561 29.7-145.2 -69.9 122.5 37.9 16.0 48.8 294 334 A W H > S+ 0 0 24 -87,-3.3 4,-3.2 -2,-0.4 5,-0.3 0.882 90.6 52.5 -62.6 -45.2 37.8 19.7 48.2 295 335 A D H > S+ 0 0 96 -88,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.910 113.4 46.0 -61.8 -38.5 40.6 21.0 50.5 296 336 A I H > S+ 0 0 90 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.925 114.6 46.9 -67.4 -44.5 43.0 18.6 48.9 297 337 A L H >X S+ 0 0 4 -4,-2.2 4,-1.5 1,-0.2 3,-0.7 0.954 113.6 47.7 -63.4 -49.8 41.9 19.4 45.4 298 338 A N H 3< S+ 0 0 66 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.871 108.5 56.0 -59.0 -39.4 42.0 23.2 46.0 299 339 A G H 3< S+ 0 0 56 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.793 109.6 45.7 -62.8 -31.7 45.5 22.9 47.6 300 340 A Q H << S+ 0 0 127 -4,-1.3 -1,-0.2 -3,-0.7 -2,-0.2 0.737 126.6 28.6 -83.1 -24.4 46.8 21.2 44.5 301 341 A Y S >< S+ 0 0 80 -4,-1.5 3,-1.0 -5,-0.1 -1,-0.2 -0.448 71.2 153.7-135.0 59.9 45.2 23.7 42.1 302 342 A P T 3 + 0 0 85 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.622 69.1 55.4 -71.8 -16.2 45.0 27.0 44.1 303 343 A D T 3 S+ 0 0 153 1,-0.1 2,-1.2 2,-0.0 3,-0.1 0.624 80.3 94.5 -90.4 -17.7 45.1 29.4 41.1 304 344 A D X - 0 0 50 -3,-1.0 3,-0.8 1,-0.2 4,-0.4 -0.630 51.1-177.1 -83.9 98.1 42.2 27.9 39.2 305 345 A E T 3 S+ 0 0 133 -2,-1.2 -1,-0.2 1,-0.2 3,-0.1 0.617 79.6 48.4 -73.3 -11.1 39.3 30.1 40.3 306 346 A Y T > S+ 0 0 142 1,-0.1 3,-2.1 2,-0.1 -1,-0.2 0.579 81.9 93.1-102.6 -12.1 36.6 28.2 38.3 307 347 A L G X S+ 0 0 1 -3,-0.8 3,-2.1 1,-0.3 4,-0.3 0.805 74.1 67.6 -52.7 -36.3 37.6 24.6 39.4 308 348 A Y G 3 S+ 0 0 66 -4,-0.4 -102,-0.4 1,-0.3 3,-0.4 0.737 100.1 51.1 -59.7 -22.2 35.1 24.5 42.3 309 349 A Q G <> S+ 0 0 25 -3,-2.1 4,-2.8 1,-0.2 -1,-0.3 0.397 80.0 97.3 -94.0 0.9 32.2 24.6 39.8 310 350 A Y H <> S+ 0 0 10 -3,-2.1 4,-1.9 1,-0.2 5,-0.2 0.712 78.4 54.8 -75.0 -19.3 33.4 21.7 37.6 311 351 A b H > S+ 0 0 0 -3,-0.4 4,-2.0 -4,-0.3 -1,-0.2 0.944 115.1 42.1 -66.4 -50.0 31.2 19.0 39.2 312 352 A L H > S+ 0 0 0 -108,-0.8 4,-2.6 -4,-0.3 -2,-0.2 0.917 116.7 47.4 -60.4 -45.7 28.2 21.2 38.5 313 353 A L H X S+ 0 0 6 -4,-2.8 4,-2.9 2,-0.2 5,-0.3 0.917 111.1 48.7 -71.0 -42.0 29.3 22.2 35.0 314 354 A S H X S+ 0 0 0 -4,-1.9 4,-1.9 -5,-0.2 -1,-0.2 0.934 115.6 46.3 -62.4 -41.4 30.2 18.7 33.9 315 355 A S H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.889 113.5 49.7 -60.8 -42.8 26.8 17.5 35.2 316 356 A Y H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.897 108.3 50.4 -68.5 -45.1 25.1 20.4 33.5 317 357 A Y H X S+ 0 0 1 -4,-2.9 4,-2.7 2,-0.2 5,-0.3 0.927 113.8 46.3 -60.3 -42.6 26.7 19.9 30.1 318 358 A Y H X>S+ 0 0 32 -4,-1.9 4,-2.7 -5,-0.3 5,-1.2 0.938 111.4 51.8 -63.3 -45.3 25.6 16.3 30.2 319 359 A A H <>S+ 0 0 0 -4,-2.7 5,-1.6 3,-0.2 4,-0.3 0.936 114.1 44.4 -55.8 -45.7 22.1 17.2 31.3 320 360 A L H <>S+ 0 0 0 -4,-2.8 5,-2.9 3,-0.2 4,-0.3 0.961 122.4 33.3 -67.3 -51.0 21.8 19.7 28.5 321 361 A M H <>S+ 0 0 0 -4,-2.7 6,-2.5 3,-0.2 5,-0.5 0.919 131.4 27.3 -76.1 -42.9 23.2 17.6 25.6 322 362 A V T <5S+ 0 0 18 -4,-2.7 4,-0.5 -5,-0.3 -3,-0.2 0.956 132.4 29.7 -87.9 -56.1 22.1 14.1 26.6 323 363 A D T - 0 0 94 1,-0.1 3,-2.0 -2,-0.1 -50,-0.4 -0.465 22.5-127.0 -65.4 136.9 24.0 9.9 22.5 329 369 A P T 3 S+ 0 0 35 0, 0.0 -50,-2.8 0, 0.0 -49,-0.4 0.730 110.3 51.3 -56.2 -20.8 26.5 9.9 25.5 330 370 A N T 3 S+ 0 0 98 -52,-0.2 2,-0.3 -53,-0.2 -2,-0.1 0.482 82.6 114.2 -97.2 1.6 29.1 8.3 23.1 331 371 A Q S < S- 0 0 67 -3,-2.0 -53,-0.6 1,-0.1 2,-0.2 -0.509 71.7-116.8 -72.1 131.1 28.8 10.9 20.3 332 372 A T E - J 0 277B 43 -2,-0.3 -78,-0.6 -55,-0.1 2,-0.5 -0.492 26.0-162.2 -67.4 134.3 31.8 13.1 19.8 333 373 A I E -iJ 254 276B 0 -57,-3.2 -57,-2.1 -2,-0.2 2,-0.3 -0.982 8.3-148.3-116.6 117.4 31.4 16.8 20.5 334 374 A H E -iJ 255 275B 40 -80,-2.5 -78,-2.7 -2,-0.5 2,-0.4 -0.628 12.4-159.1 -80.8 141.0 34.0 19.1 19.0 335 375 A Y E -i 256 0B 17 -61,-2.8 -78,-0.2 -2,-0.3 -80,-0.0 -0.965 21.2-116.7-121.2 144.8 34.7 22.2 20.9 336 376 A I - 0 0 22 -80,-2.5 -75,-0.2 -2,-0.4 -78,-0.2 -0.645 35.4-117.9 -81.6 120.0 36.3 25.3 19.5 337 377 A P > - 0 0 43 0, 0.0 3,-2.0 0, 0.0 5,-0.3 -0.239 17.3-128.6 -56.1 141.1 39.6 25.9 21.3 338 378 A P G > S+ 0 0 75 0, 0.0 3,-1.3 0, 0.0 4,-0.1 0.819 106.5 65.3 -65.5 -27.9 39.6 29.2 23.2 339 379 A E G 3 S+ 0 0 80 1,-0.2 -3,-0.0 2,-0.1 0, 0.0 0.598 85.6 75.5 -65.9 -12.4 42.8 30.3 21.4 340 380 A Q G < S- 0 0 124 -3,-2.0 -1,-0.2 2,-0.1 3,-0.1 0.651 87.9-144.0 -79.7 -16.2 40.9 30.3 18.1 341 381 A N < + 0 0 64 -3,-1.3 2,-0.5 -4,-0.2 -2,-0.1 0.884 31.8 172.0 54.6 42.1 39.1 33.6 18.8 342 382 A L - 0 0 34 -5,-0.3 2,-0.4 -4,-0.1 -1,-0.2 -0.733 8.8-174.4 -82.8 125.1 36.0 32.4 17.0 343 383 A D > - 0 0 33 -2,-0.5 3,-1.8 -3,-0.1 4,-0.3 -0.974 34.1-132.4-128.0 140.8 33.3 34.9 17.6 344 384 A W T >> S+ 0 0 19 -2,-0.4 3,-1.7 1,-0.3 4,-0.6 0.734 98.9 78.4 -60.9 -21.6 29.6 34.9 16.7 345 385 A T H >> S+ 0 0 0 1,-0.3 4,-1.3 2,-0.2 3,-0.6 0.749 78.7 70.9 -64.9 -20.7 29.9 38.4 15.3 346 386 A I H <> S+ 0 0 26 -3,-1.8 4,-2.2 1,-0.2 -1,-0.3 0.861 91.7 59.3 -55.3 -34.9 31.5 36.9 12.1 347 387 A G H <> S+ 0 0 0 -3,-1.7 4,-2.3 -4,-0.3 -1,-0.2 0.810 98.8 57.7 -69.7 -29.0 28.0 35.6 11.3 348 388 A V H