==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-APR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 25-JUN-09 3I0Q . COMPND 2 MOLECULE: SPECTINOMYCIN PHOSPHOTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEGIONELLA PNEUMOPHILA; . AUTHOR A.M.BERGHUIS,D.H.FONG,C.T.LEMKE,J.-Y.HWANG,B.XIONG . 316 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16716.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 227 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 7.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 1 0.3 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 . 32 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 32.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.3 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 2 0 1 1 1 1 0 3 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 3 0 3 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 5 A P 0 0 115 0, 0.0 29,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 18.2 33.2 -25.2 1.7 2 6 A I - 0 0 71 1,-0.1 2,-0.3 2,-0.0 3,-0.1 0.100 360.0-117.1 -69.7-173.6 30.6 -27.3 -0.1 3 7 A Q >> - 0 0 160 1,-0.1 4,-2.1 21,-0.0 3,-0.9 -0.821 36.5 -79.8-125.8 166.5 27.9 -26.0 -2.5 4 8 A A H 3> S+ 0 0 28 18,-0.4 4,-3.5 -2,-0.3 5,-0.4 0.793 122.3 44.1 -26.5 -91.1 24.1 -26.0 -2.6 5 9 A Q H 3> S+ 0 0 145 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.745 116.3 50.9 -30.3 -44.1 23.2 -29.6 -3.8 6 10 A Q H X> S+ 0 0 35 -3,-0.9 4,-1.6 2,-0.2 3,-0.7 0.998 118.9 34.9 -60.3 -63.4 25.8 -31.0 -1.4 7 11 A L H 3X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 5,-0.2 0.888 111.7 62.7 -56.7 -45.4 24.5 -29.0 1.6 8 12 A I H 3X S+ 0 0 24 -4,-3.5 4,-1.8 -5,-0.3 11,-0.3 0.855 106.0 47.2 -49.3 -38.9 20.9 -29.4 0.4 9 13 A E H S+ 0 0 49 -4,-1.6 4,-3.5 2,-0.2 5,-0.6 0.908 110.4 46.7 -56.7 -46.4 22.8 -33.1 4.2 11 15 A L H X>S+ 0 0 1 -4,-2.2 4,-2.6 1,-0.2 5,-2.3 0.977 112.8 48.2 -60.6 -56.5 19.9 -31.1 5.6 12 16 A K H <5S+ 0 0 98 -4,-1.8 -1,-0.2 4,-0.3 -2,-0.2 0.826 119.9 43.2 -52.6 -31.5 17.3 -33.3 4.0 13 17 A V H <5S+ 0 0 80 -4,-2.1 -2,-0.2 -5,-0.1 -3,-0.2 0.983 127.5 21.6 -77.6 -66.0 19.4 -36.2 5.4 14 18 A H H <5S+ 0 0 43 -4,-3.5 61,-1.8 1,-0.1 62,-0.5 0.751 138.0 27.6 -78.3 -30.3 20.2 -35.2 9.0 15 19 A Y T < + 0 0 106 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.502 65.0 86.3 -92.8 -10.2 31.2 -27.2 22.4 52 61 A I T 4 S+ 0 0 65 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.106 85.3 55.3 -75.6 19.4 31.6 -24.9 25.4 53 62 A N T > S+ 0 0 9 -3,-0.3 4,-1.5 2,-0.1 -1,-0.2 0.676 96.0 55.9-116.2 -58.5 29.2 -22.6 23.6 54 63 A L H > S+ 0 0 5 -4,-0.4 4,-1.8 1,-0.2 -2,-0.2 0.753 101.0 65.0 -51.4 -27.0 26.2 -24.7 22.9 55 64 A S H >X S+ 0 0 30 -4,-1.0 4,-2.4 1,-0.2 3,-1.2 0.997 101.2 46.0 -57.5 -69.2 26.0 -25.4 26.7 56 65 A I H 3> S+ 0 0 0 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.774 109.3 56.2 -42.9 -37.8 25.3 -21.8 27.6 57 66 A I H 3X S+ 0 0 5 -4,-1.5 4,-3.6 2,-0.2 -1,-0.3 0.927 110.2 44.9 -66.1 -40.8 22.7 -21.6 24.8 58 67 A R H S+ 0 0 0 -4,-2.7 5,-1.6 -5,-0.3 -1,-0.2 0.913 111.8 50.6 -79.8 -44.3 20.0 -19.7 28.6 61 70 A H H ><5S+ 0 0 84 -4,-3.6 3,-1.0 1,-0.2 -2,-0.2 0.896 113.6 49.2 -59.1 -36.8 17.2 -21.1 26.5 62 71 A D H 3<5S+ 0 0 130 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.889 102.5 59.5 -64.4 -44.0 16.2 -23.0 29.7 63 72 A S T 3<5S- 0 0 55 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.497 120.1-118.6 -64.6 -2.5 16.5 -19.8 31.6 64 73 A G T < 5 + 0 0 55 -3,-1.0 2,-0.8 1,-0.2 -3,-0.2 0.882 56.8 158.4 65.8 42.4 13.8 -18.7 29.2 65 74 A I > < - 0 0 2 -5,-1.6 3,-0.5 1,-0.2 -1,-0.2 -0.886 22.2-169.9 -99.0 112.9 15.7 -15.8 27.6 66 75 A K T 3 S+ 0 0 151 -2,-0.8 2,-0.7 1,-0.2 -1,-0.2 0.798 72.9 79.2 -72.7 -29.5 14.1 -15.2 24.2 67 76 A E T 3 S+ 0 0 8 151,-0.1 152,-3.0 2,-0.1 2,-0.5 0.123 77.8 88.3 -70.4 26.3 16.8 -12.9 22.9 68 77 A I S < S- 0 0 5 -2,-0.7 2,-0.3 -3,-0.5 152,-0.1 -0.966 81.9-128.3-127.9 112.6 19.0 -15.9 22.1 69 78 A I - 0 0 32 150,-0.5 -2,-0.1 -2,-0.5 -8,-0.1 -0.438 28.8-144.5 -62.0 119.8 18.6 -17.5 18.7 70 79 A F - 0 0 43 -2,-0.3 -1,-0.1 -4,-0.1 -12,-0.0 -0.691 13.2-114.7 -91.7 140.9 18.0 -21.2 19.4 71 80 A P - 0 0 5 0, 0.0 2,-0.4 0, 0.0 20,-0.2 -0.077 30.9-107.1 -64.7 169.1 19.4 -24.0 17.0 72 81 A I - 0 0 44 18,-1.9 18,-0.4 7,-0.3 2,-0.2 -0.856 34.8-111.6-102.8 137.4 17.2 -26.3 15.0 73 82 A H - 0 0 110 -2,-0.4 2,-0.2 4,-0.1 6,-0.2 -0.407 22.4-138.5 -71.2 137.2 16.8 -29.9 16.1 74 83 A T > - 0 0 3 4,-2.7 3,-4.1 6,-0.2 4,-0.3 -0.587 33.2-103.8 -88.0 152.7 18.2 -32.7 13.9 75 84 A L T 3 S+ 0 0 124 -61,-1.8 -60,-0.1 1,-0.3 -1,-0.1 0.880 125.8 64.1 -43.5 -41.3 16.1 -35.9 13.4 76 85 A E T 3 S- 0 0 124 -62,-0.5 -1,-0.3 1,-0.1 3,-0.1 0.453 121.2-114.8 -63.7 3.0 18.5 -37.4 16.0 77 86 A A S < S+ 0 0 75 -3,-4.1 2,-0.2 1,-0.2 -2,-0.2 0.697 76.0 126.1 69.4 22.5 17.0 -34.9 18.3 78 87 A K - 0 0 95 -4,-0.3 -4,-2.7 2,-0.2 -1,-0.2 -0.555 68.7-124.7-104.9 171.4 20.3 -33.0 18.7 79 88 A L S S+ 0 0 7 -6,-0.2 11,-0.5 -2,-0.2 -7,-0.3 0.607 91.7 21.4 -90.9 -13.3 21.3 -29.3 18.2 80 89 A F - 0 0 14 9,-0.1 -2,-0.2 -9,-0.1 9,-0.2 -0.685 68.3-127.5-136.8-171.4 24.0 -30.1 15.7 81 90 A Q + 0 0 5 7,-1.2 6,-0.1 -2,-0.2 8,-0.1 -0.591 24.3 172.6-146.9 75.4 25.2 -32.8 13.3 82 91 A Q - 0 0 47 5,-0.2 4,-0.3 4,-0.1 5,-0.1 0.856 23.2-161.7 -53.8 -36.0 28.8 -33.6 14.0 83 92 A L S > S- 0 0 53 2,-0.2 3,-0.9 3,-0.2 4,-0.1 0.954 73.9 -15.9 45.7 83.2 28.6 -36.5 11.5 84 93 A K T 3 S- 0 0 185 1,-0.2 2,-1.3 2,-0.1 3,-0.1 0.982 137.0 -37.4 53.5 73.9 31.6 -38.5 12.7 85 94 A H T 3 S+ 0 0 130 1,-0.2 -1,-0.2 -38,-0.1 -2,-0.2 -0.273 119.5 98.5 80.6 -47.3 33.5 -35.9 14.8 86 95 A F < - 0 0 58 -2,-1.3 2,-0.3 -3,-0.9 -1,-0.2 0.542 65.7-123.1 -50.3-155.7 32.7 -32.9 12.6 87 96 A K + 0 0 10 -6,-0.1 -42,-1.6 -42,-0.1 2,-0.3 -0.871 24.0 177.6-169.0 131.6 29.9 -30.3 13.1 88 97 A I E -C 44 0B 0 -2,-0.3 -7,-1.2 -44,-0.2 2,-0.4 -0.974 10.3-172.1-130.1 144.3 26.8 -28.7 11.5 89 98 A I E -C 43 0B 8 -46,-0.8 -46,-1.6 -2,-0.3 2,-0.3 -0.930 3.1-166.0-144.3 118.4 24.5 -26.1 13.1 90 99 A A E +C 42 0B 0 -11,-0.5 -18,-1.9 -18,-0.4 -48,-0.2 -0.750 9.3 174.9-102.3 150.1 21.2 -24.8 11.7 91 100 A Y E -C 41 0B 19 -50,-1.7 -50,-3.9 -2,-0.3 -2,-0.0 -0.972 39.6-101.0-146.6 149.7 19.4 -21.7 13.0 92 101 A P E -C 40 0B 51 0, 0.0 2,-0.7 0, 0.0 -52,-0.3 -0.351 51.5 -99.5 -67.4 160.8 16.3 -20.1 11.6 93 102 A F - 0 0 44 -54,-2.6 2,-0.9 -60,-0.1 -54,-0.2 -0.751 30.5-158.4 -93.5 119.4 17.2 -17.1 9.5 94 103 A I - 0 0 34 -2,-0.7 2,-1.6 2,-0.1 -54,-0.0 -0.792 5.7-154.4 -96.9 101.4 16.9 -13.7 11.2 95 104 A H + 0 0 135 -2,-0.9 -2,-0.0 115,-0.0 -1,-0.0 -0.573 53.0 116.0 -72.1 90.3 16.5 -10.9 8.6 96 105 A A - 0 0 23 -2,-1.6 116,-0.2 116,-0.1 -2,-0.1 -0.932 59.1-128.2-164.6 137.0 17.9 -8.2 10.7 97 106 A P - 0 0 54 0, 0.0 114,-2.0 0, 0.0 2,-0.1 -0.263 31.1-118.0 -76.8 170.2 20.9 -5.8 10.7 98 107 A N B >> -E 210 0D 46 112,-0.3 4,-3.8 -2,-0.0 3,-2.4 -0.413 37.0 -84.7-103.2-178.2 23.2 -5.4 13.7 99 108 A G T 34 S+ 0 0 1 107,-2.3 108,-0.2 110,-1.0 107,-0.2 0.531 125.2 67.0 -65.7 -3.6 24.0 -2.4 15.9 100 109 A F T 34 S+ 0 0 93 106,-0.5 -1,-0.3 109,-0.2 3,-0.1 0.633 121.9 16.3 -87.8 -14.7 26.6 -1.4 13.4 101 110 A T T <4 S+ 0 0 112 -3,-2.4 2,-0.5 1,-0.3 -2,-0.2 0.673 125.4 54.2-119.3 -52.2 23.7 -0.7 11.0 102 111 A Q S < S- 0 0 75 -4,-3.8 -1,-0.3 104,-0.1 2,-0.2 -0.815 72.2-144.1 -97.6 126.2 20.6 -0.5 13.1 103 112 A N - 0 0 68 -2,-0.5 2,-0.3 -3,-0.1 -3,-0.1 -0.566 23.5-116.0 -84.2 149.1 20.4 1.8 16.1 104 113 A L - 0 0 6 -2,-0.2 2,-0.1 -5,-0.1 -1,-0.1 -0.691 24.5-123.9 -86.7 138.6 18.6 0.7 19.1 105 114 A T > - 0 0 69 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.479 32.6-106.4 -73.4 152.5 15.5 2.7 20.0 106 115 A G H > S+ 0 0 19 1,-0.2 4,-1.8 2,-0.2 3,-0.3 0.925 125.6 53.0 -46.4 -45.7 15.8 4.0 23.6 107 116 A K H >> S+ 0 0 51 1,-0.2 4,-1.8 2,-0.2 3,-0.6 0.951 106.0 51.0 -53.3 -55.1 13.2 1.3 24.4 108 117 A Q H 3> S+ 0 0 3 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.824 105.4 57.8 -54.1 -34.0 15.3 -1.4 22.8 109 118 A W H 3X S+ 0 0 2 -4,-2.3 4,-1.6 -3,-0.3 3,-0.3 0.921 103.6 51.8 -62.6 -42.6 18.2 -0.2 24.9 110 119 A K H X S+ 0 0 64 -4,-1.8 3,-0.9 2,-0.2 4,-0.7 0.964 114.5 46.9 -51.5 -54.2 19.1 -12.1 33.2 119 128 A I H >< S+ 0 0 0 -4,-2.5 3,-1.4 1,-0.3 80,-0.4 0.935 113.0 48.0 -52.9 -51.8 22.3 -13.6 31.7 120 129 A H H 3< S+ 0 0 5 -4,-2.5 -1,-0.3 1,-0.3 79,-0.2 0.706 116.2 45.1 -64.0 -19.1 24.4 -12.0 34.4 121 130 A E H << S+ 0 0 129 -4,-1.8 2,-0.6 -3,-0.9 -1,-0.3 0.365 85.8 114.3-103.3 1.1 21.9 -13.4 37.0 122 131 A T << - 0 0 14 -3,-1.4 77,-0.3 -4,-0.7 -62,-0.0 -0.637 67.9-129.6 -78.0 118.3 21.7 -16.8 35.5 123 132 A S - 0 0 105 -2,-0.6 -2,-0.1 75,-0.1 -1,-0.1 -0.371 19.2-136.0 -66.1 143.4 23.3 -19.4 37.8 124 133 A V - 0 0 9 -2,-0.0 5,-0.1 2,-0.0 -1,-0.1 -0.909 21.1-109.4-109.4 125.5 25.8 -21.7 36.2 125 134 A P > - 0 0 53 0, 0.0 4,-3.0 0, 0.0 3,-0.5 -0.256 27.4-127.3 -48.6 121.5 25.8 -25.4 36.8 126 135 A I H > S+ 0 0 127 1,-0.3 4,-0.6 2,-0.2 -2,-0.0 0.788 111.9 54.1 -43.7 -28.3 28.9 -26.0 38.9 127 136 A S H >4 S+ 0 0 84 2,-0.2 3,-0.9 1,-0.2 -1,-0.3 0.937 109.8 41.4 -73.3 -51.2 29.7 -28.6 36.2 128 137 A I H >> S+ 0 0 36 -3,-0.5 3,-1.7 1,-0.2 4,-1.3 0.797 106.5 67.5 -66.5 -28.0 29.4 -26.3 33.2 129 138 A Q H 3< S+ 0 0 65 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.792 92.4 60.9 -61.7 -28.4 31.3 -23.7 35.3 130 139 A Q T << S+ 0 0 147 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.448 105.1 45.8 -81.0 -1.5 34.4 -25.9 35.1 131 140 A Q T <4 S+ 0 0 123 -3,-1.7 -1,-0.2 -4,-0.1 -2,-0.2 0.639 94.8 86.8-109.0 -25.7 34.6 -25.7 31.3 132 141 A L S < S- 0 0 3 -4,-1.3 94,-0.1 1,-0.1 2,-0.1 -0.460 85.9-109.6 -74.0 148.3 34.1 -22.0 31.0 133 142 A R E -g 226 0E 110 92,-0.6 94,-2.3 -2,-0.1 2,-0.4 -0.431 27.7-133.5 -79.5 154.4 37.2 -19.9 31.3 134 143 A K E -g 227 0E 79 92,-0.2 2,-0.9 -2,-0.1 94,-0.2 -0.887 19.6-111.1-113.4 141.3 37.9 -17.6 34.3 135 144 A E + 0 0 19 92,-1.8 62,-0.1 -2,-0.4 59,-0.0 -0.530 48.7 154.4 -69.5 103.4 39.1 -14.0 34.3 136 145 A I - 0 0 135 -2,-0.9 -1,-0.2 56,-0.0 92,-0.0 0.372 58.3-115.8-111.7 3.2 42.6 -14.3 35.7 137 146 A Y - 0 0 23 1,-0.2 -2,-0.1 -3,-0.1 50,-0.0 0.834 34.7-152.5 66.1 38.6 43.9 -11.1 34.1 138 147 A S - 0 0 49 1,-0.2 3,-0.3 3,-0.0 4,-0.3 -0.109 12.2-150.8 -44.0 120.1 46.5 -12.8 31.9 139 148 A P S > S+ 0 0 63 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.301 74.2 105.2 -78.4 12.8 49.4 -10.4 31.2 140 149 A K H >> S+ 0 0 87 1,-0.2 3,-1.5 2,-0.2 4,-1.4 0.985 72.0 48.9 -51.6 -77.7 49.6 -12.4 28.0 141 150 A W H 3> S+ 0 0 61 -3,-0.3 4,-1.6 1,-0.3 3,-0.4 0.758 109.0 52.0 -32.6 -51.3 48.1 -9.8 25.6 142 151 A R H 3> S+ 0 0 2 -4,-0.3 4,-2.6 1,-0.3 -1,-0.3 0.908 106.7 54.4 -59.0 -42.0 50.3 -6.9 26.9 143 152 A E H < S+ 0 0 0 -4,-1.6 3,-1.2 -3,-0.2 4,-0.5 0.853 110.3 54.0 -77.0 -33.7 52.0 -5.8 22.2 146 155 A R H >X S+ 0 0 79 -4,-2.6 3,-1.4 1,-0.3 4,-0.9 0.873 97.0 65.2 -65.2 -36.9 55.3 -5.1 23.9 147 156 A S T 3< S+ 0 0 52 -4,-1.6 4,-0.5 1,-0.3 -1,-0.3 0.409 98.7 59.9 -66.4 6.1 57.0 -7.6 21.5 148 157 A F T <4 S+ 0 0 9 -3,-1.2 -1,-0.3 2,-0.2 4,-0.3 0.705 84.6 69.8-105.5 -28.2 55.9 -5.0 18.9 149 158 A Y T X4 S+ 0 0 64 -3,-1.4 3,-0.7 -4,-0.5 -2,-0.2 0.944 111.9 36.2 -52.7 -50.0 57.8 -2.0 20.2 150 159 A N T 3< S+ 0 0 126 -4,-0.9 -1,-0.2 1,-0.2 -2,-0.2 0.883 104.5 71.7 -69.6 -42.0 61.0 -3.8 19.1 151 160 A Q T 3 S+ 0 0 102 -4,-0.5 2,-0.8 -5,-0.2 -1,-0.2 0.350 76.3 94.8 -61.5 6.1 59.4 -5.4 16.0 152 161 A I < + 0 0 39 -3,-0.7 2,-0.3 -4,-0.3 -1,-0.1 -0.857 48.3 124.7-108.4 103.2 59.3 -2.0 14.1 153 162 A E - 0 0 149 -2,-0.8 2,-1.1 2,-0.0 13,-0.1 -0.960 66.4 -94.6-148.6 156.3 62.3 -1.5 11.9 154 163 A F + 0 0 157 -2,-0.3 2,-0.6 12,-0.0 -2,-0.1 -0.661 46.7 167.5 -84.9 99.4 62.7 -0.7 8.2 155 164 A D > - 0 0 79 -2,-1.1 3,-0.8 1,-0.1 -2,-0.0 -0.899 33.8-144.6-115.4 101.7 63.2 -4.0 6.3 156 165 A N T 3 S+ 0 0 140 -2,-0.6 -1,-0.1 1,-0.3 -2,-0.0 0.693 98.1 74.3 -31.2 -31.5 62.9 -3.6 2.5 157 166 A S T 3 S+ 0 0 101 1,-0.1 -1,-0.3 -3,-0.0 -3,-0.0 0.068 78.4 101.8 -77.1 26.9 61.3 -7.0 2.6 158 167 A D < - 0 0 28 -3,-0.8 2,-0.2 1,-0.0 -2,-0.1 0.834 68.1-130.8 -74.5-110.5 58.2 -5.3 4.0 159 168 A D > - 0 0 84 1,-0.1 4,-3.0 2,-0.1 5,-0.3 -0.646 27.0 -93.5 155.3 150.1 55.2 -4.5 1.8 160 169 A K H > S+ 0 0 195 1,-0.2 4,-1.2 -2,-0.2 -1,-0.1 0.850 127.8 38.7 -49.8 -39.3 52.9 -1.6 1.0 161 170 A L H > S+ 0 0 32 2,-0.2 4,-1.7 1,-0.1 -1,-0.2 0.864 114.7 50.7 -82.0 -40.9 50.5 -2.8 3.7 162 171 A T H > S+ 0 0 20 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.874 108.6 54.3 -66.3 -35.0 53.0 -3.9 6.3 163 172 A A H X S+ 0 0 43 -4,-3.0 4,-3.2 2,-0.2 -2,-0.2 0.984 104.2 53.8 -60.1 -58.3 54.8 -0.5 6.0 164 173 A A H X S+ 0 0 36 -4,-1.2 4,-3.0 -5,-0.3 5,-0.3 0.893 110.8 45.7 -42.4 -55.2 51.7 1.4 6.7 165 174 A F H X S+ 0 0 5 -4,-1.7 4,-3.3 1,-0.2 5,-0.3 0.962 112.3 50.0 -55.2 -55.2 51.0 -0.5 9.9 166 175 A K H X S+ 0 0 34 -4,-2.4 4,-1.2 2,-0.2 -1,-0.2 0.894 116.9 44.8 -49.5 -42.4 54.6 -0.2 11.1 167 176 A S H >X S+ 0 0 74 -4,-3.2 4,-2.8 2,-0.2 3,-2.3 0.999 113.1 45.6 -62.3 -74.8 54.2 3.5 10.3 168 177 A F H 3< S+ 0 0 42 -4,-3.0 -2,-0.2 1,-0.3 -3,-0.2 0.785 109.2 58.9 -38.7 -41.6 50.8 4.2 11.9 169 178 A F H >< S+ 0 0 3 -4,-3.3 3,-0.6 -5,-0.3 -1,-0.3 0.874 112.1 38.6 -60.6 -39.3 51.9 2.2 15.0 170 179 A N H X< S+ 0 0 94 -3,-2.3 3,-2.1 -4,-1.2 4,-0.3 0.901 107.3 63.9 -75.1 -41.3 54.8 4.6 15.5 171 180 A Q T 3< S+ 0 0 147 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.478 119.1 28.1 -60.4 0.3 52.6 7.5 14.5 172 181 A N T <> S+ 0 0 44 -3,-0.6 4,-1.8 -5,-0.3 -1,-0.3 0.017 79.1 125.5-151.7 29.8 50.7 6.5 17.7 173 182 A S H <> S+ 0 0 42 -3,-2.1 4,-2.7 2,-0.2 5,-0.2 0.887 73.4 55.6 -60.9 -43.3 53.3 4.9 20.0 174 183 A A H > S+ 0 0 82 -4,-0.3 4,-2.1 2,-0.2 5,-0.2 0.967 107.9 46.7 -54.2 -59.9 52.5 7.2 22.9 175 184 A A H > S+ 0 0 21 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.913 114.6 49.3 -48.6 -50.6 48.8 6.4 23.0 176 185 A I H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 5,-0.3 0.951 106.1 51.4 -58.0 -58.1 49.6 2.7 22.8 177 186 A H H X S+ 0 0 59 -4,-2.7 4,-4.7 1,-0.3 5,-0.3 0.901 111.8 51.0 -47.3 -43.2 52.3 2.4 25.5 178 187 A R H X S+ 0 0 127 -4,-2.1 4,-3.5 -5,-0.2 5,-0.4 0.929 107.6 51.5 -60.1 -48.0 49.7 4.2 27.8 179 188 A L H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.926 118.5 38.7 -54.9 -45.5 47.0 1.7 26.8 180 189 A V H X S+ 0 0 0 -4,-2.8 4,-1.5 2,-0.2 -2,-0.2 0.969 119.0 46.0 -68.8 -54.0 49.5 -1.1 27.7 181 190 A D H X S+ 0 0 60 -4,-4.7 4,-1.9 -5,-0.3 -2,-0.2 0.789 117.0 45.3 -60.5 -30.2 51.0 0.6 30.7 182 191 A T H X S+ 0 0 34 -4,-3.5 4,-2.9 -5,-0.3 5,-0.3 0.868 109.7 52.5 -80.8 -40.2 47.5 1.6 32.0 183 192 A S H < S+ 0 0 0 -4,-2.1 4,-0.4 -5,-0.4 -2,-0.2 0.783 113.5 49.0 -64.6 -22.8 46.0 -1.8 31.4 184 193 A E H X S+ 0 0 40 -4,-1.5 4,-1.1 2,-0.1 -2,-0.2 0.901 112.7 44.1 -80.7 -46.9 49.0 -2.9 33.4 185 194 A K H < S+ 0 0 147 -4,-1.9 -2,-0.2 1,-0.2 -3,-0.2 0.897 111.3 51.6 -67.8 -43.1 48.6 -0.5 36.3 186 195 A L T >< S+ 0 0 26 -4,-2.9 3,-1.2 1,-0.2 -1,-0.2 0.738 103.3 58.9 -69.0 -21.5 44.8 -0.9 36.7 187 196 A S G >4 S+ 0 0 26 -4,-0.4 3,-2.1 -5,-0.3 -1,-0.2 0.912 97.1 63.2 -70.1 -38.3 45.2 -4.7 36.9 188 197 A K G 3< S+ 0 0 152 -4,-1.1 -1,-0.3 1,-0.3 -2,-0.2 0.329 100.5 53.7 -65.9 7.4 47.4 -4.0 39.9 189 198 A K G < S+ 0 0 142 -3,-1.2 2,-0.5 77,-0.1 -1,-0.3 0.321 89.1 91.4-122.7 2.6 44.3 -2.5 41.7 190 199 A I < - 0 0 23 -3,-2.1 -1,-0.0 -4,-0.1 -3,-0.0 -0.897 57.2-159.5-108.3 123.8 41.9 -5.4 41.3 191 200 A Q - 0 0 180 -2,-0.5 -3,-0.1 2,-0.0 -4,-0.0 -0.825 33.5-118.0-101.8 94.4 41.7 -8.1 43.9 192 201 A P - 0 0 79 0, 0.0 2,-0.1 0, 0.0 -56,-0.0 0.086 30.7-172.9 -32.1 131.4 40.1 -11.1 42.1 193 202 A D >> + 0 0 56 1,-0.1 3,-3.3 2,-0.0 4,-0.8 -0.567 11.0 179.2-133.6 69.2 36.8 -12.0 43.7 194 203 A L T 34 S+ 0 0 115 1,-0.3 -1,-0.1 2,-0.2 -59,-0.0 0.586 78.5 73.6 -50.2 -6.1 35.6 -15.3 42.1 195 204 A D T 34 S+ 0 0 155 1,-0.2 -1,-0.3 -3,-0.0 -2,-0.0 0.449 102.6 38.1 -87.8 -0.1 32.6 -14.9 44.4 196 205 A K T <4 S+ 0 0 153 -3,-3.3 34,-0.3 2,-0.1 -2,-0.2 0.553 84.3 121.4-121.5 -18.3 31.3 -12.1 42.2 197 206 A Y < - 0 0 31 -4,-0.8 2,-0.3 32,-0.1 30,-0.1 -0.133 44.1-164.3 -48.8 141.3 32.2 -13.4 38.7 198 207 A V E -H 228 0E 28 30,-2.8 30,-2.2 28,-0.1 2,-1.0 -0.835 33.8 -84.6-129.3 164.5 29.1 -13.8 36.5 199 208 A L E -H 227 0E 2 -80,-0.4 2,-0.3 -77,-0.3 28,-0.2 -0.593 58.0-176.1 -71.0 104.0 28.3 -15.5 33.2 200 209 A C E -H 226 0E 0 26,-3.6 26,-2.1 -2,-1.0 2,-0.6 -0.800 33.5-133.5-105.6 147.3 29.4 -12.8 30.8 201 210 A H > - 0 0 4 -2,-0.3 3,-0.5 24,-0.2 21,-0.1 -0.858 32.5-144.3 -85.8 129.4 29.1 -12.9 27.0 202 211 A S T 3 S+ 0 0 8 -2,-0.6 -1,-0.1 1,-0.2 20,-0.1 0.742 81.4 30.7 -81.1 -13.1 32.6 -11.8 26.5 203 212 A D T 3 + 0 0 47 18,-0.3 2,-1.6 2,-0.1 -1,-0.2 -0.402 67.1 160.2-138.7 59.9 32.3 -9.5 23.4 204 213 A I < + 0 0 4 -3,-0.5 2,-0.2 3,-0.1 32,-0.1 -0.531 22.1 141.2 -87.4 75.8 28.9 -7.9 23.4 205 214 A H S > S- 0 0 19 -2,-1.6 3,-3.0 34,-0.0 4,-0.2 -0.573 73.4 -83.3-106.6 173.6 29.3 -4.9 21.1 206 215 A A G > S+ 0 0 0 35,-0.4 -107,-2.3 1,-0.3 3,-1.3 0.786 125.7 68.0 -46.0 -30.7 26.9 -3.4 18.6 207 216 A G G 3 S+ 0 0 10 1,-0.2 -1,-0.3 -108,-0.2 -107,-0.1 0.751 99.1 48.0 -65.3 -24.1 28.2 -6.1 16.2 208 217 A N G < S+ 0 0 14 -3,-3.0 12,-3.1 -5,-0.1 2,-0.5 0.215 92.2 82.6-106.6 20.0 26.7 -8.9 18.2 209 218 A V E < - F 0 219D 0 -3,-1.3 -110,-1.0 10,-0.2 2,-0.8 -0.958 66.5-151.2-121.6 108.3 23.2 -7.6 18.7 210 219 A L E -EF 98 218D 28 8,-1.6 8,-2.2 -2,-0.5 2,-1.3 -0.734 14.5-151.0 -77.4 113.8 20.9 -8.2 15.7 211 220 A V E - F 0 217D 1 -114,-2.0 6,-0.2 -2,-0.8 -1,-0.1 -0.691 21.6-175.0 -91.9 86.0 18.5 -5.3 16.1 212 221 A G - 0 0 9 -2,-1.3 -116,-0.1 4,-0.5 5,-0.1 0.316 27.0 -84.6 -61.8-162.5 15.4 -6.7 14.5 213 222 A N S > S+ 0 0 50 2,-0.1 3,-2.2 4,-0.0 -1,-0.1 -0.005 95.8 23.9 -92.9-158.7 12.2 -4.7 14.0 214 223 A E T 3 S- 0 0 85 1,-0.2 3,-0.0 -2,-0.0 0, 0.0 -0.122 128.6 -50.8 42.0-100.5 9.3 -4.0 16.2 215 224 A E T 3 S+ 0 0 125 -2,-0.1 2,-0.4 -108,-0.1 -1,-0.2 -0.207 103.3 115.6-162.4 47.2 11.0 -4.3 19.6 216 225 A S < + 0 0 42 -3,-2.2 -4,-0.5 2,-0.0 2,-0.3 -0.995 35.0 174.2-126.1 132.6 12.7 -7.7 19.4 217 226 A I E -F 211 0D 2 -2,-0.4 2,-0.4 -6,-0.2 -6,-0.2 -0.928 16.2-147.2-134.8 157.8 16.5 -8.0 19.5 218 227 A Y E -F 210 0D 60 -8,-2.2 -8,-1.6 -2,-0.3 2,-0.5 -0.964 5.8-145.8-129.7 145.5 18.9 -10.9 19.6 219 228 A I E +F 209 0D 3 -152,-3.0 -150,-0.5 -2,-0.4 -10,-0.2 -0.938 32.9 179.0-107.3 131.9 22.3 -11.3 21.3 220 229 A I + 0 0 46 -12,-3.1 -12,-0.1 -2,-0.5 3,-0.0 -0.547 37.3 59.3-125.8-169.2 24.7 -13.5 19.3 221 230 A D + 0 0 72 -2,-0.2 -18,-0.3 1,-0.2 3,-0.3 0.971 42.7 173.8 50.9 84.3 28.1 -15.1 19.0 222 231 A W + 0 0 10 1,-0.2 -1,-0.2 -21,-0.1 -166,-0.1 -0.207 39.3 119.4-109.9 41.3 28.4 -17.1 22.2 223 232 A D S S+ 0 0 37 1,-0.2 -1,-0.2 -170,-0.1 -171,-0.1 0.894 81.6 27.4 -73.2 -38.9 31.6 -18.7 21.2 224 233 A E S S+ 0 0 135 -3,-0.3 -1,-0.2 -171,-0.1 -171,-0.1 -0.203 75.6 160.9-122.3 48.6 33.7 -17.4 24.1 225 234 A P - 0 0 5 0, 0.0 -92,-0.6 0, 0.0 2,-0.3 -0.342 19.4-179.8 -66.2 145.0 31.4 -16.8 27.1 226 235 A M E -gH 133 200E 0 -26,-2.1 -26,-3.6 -94,-0.1 2,-0.7 -0.890 35.2-104.9-143.4 173.1 33.2 -16.6 30.5 227 236 A L E +gH 134 199E 14 -94,-2.3 -92,-1.8 -2,-0.3 -28,-0.2 -0.897 64.3 119.0-101.5 114.2 32.9 -16.2 34.2 228 237 A A E - H 0 198E 0 -30,-2.2 -30,-2.8 -2,-0.7 2,-0.1 -0.976 68.2 -51.0-164.3 174.1 34.1 -12.7 35.2 229 238 A P > - 0 0 11 0, 0.0 3,-3.2 0, 0.0 4,-0.2 -0.388 55.9-123.5 -55.1 120.8 33.4 -9.2 36.8 230 239 A K T >> S+ 0 0 33 -34,-0.3 3,-2.9 1,-0.3 4,-1.8 0.761 107.4 79.1 -40.0 -32.5 30.1 -8.1 35.1 231 240 A E H 3> S+ 0 0 5 1,-0.3 4,-1.3 2,-0.2 -1,-0.3 0.617 74.3 81.4 -54.7 -9.8 32.0 -5.0 34.0 232 241 A R H <4 S+ 0 0 19 -3,-3.2 -1,-0.3 2,-0.2 -2,-0.2 0.853 109.2 20.3 -63.2 -36.9 33.4 -7.4 31.4 233 242 A D H X4 S+ 0 0 2 -3,-2.9 3,-3.1 -4,-0.2 4,-0.4 0.853 118.3 62.2 -96.9 -53.5 30.2 -6.8 29.4 234 243 A L H >< S+ 0 0 1 -4,-1.8 3,-1.4 1,-0.3 -3,-0.2 0.718 88.6 75.3 -48.8 -21.6 28.9 -3.5 30.9 235 244 A M T 3< S+ 0 0 6 -4,-1.3 -1,-0.3 -5,-0.3 -2,-0.1 0.764 86.0 63.4 -64.3 -22.2 32.1 -1.9 29.6 236 245 A F T X> S+ 0 0 2 -3,-3.1 3,-1.9 2,-0.1 2,-0.9 0.692 78.1 90.8 -74.4 -21.5 30.6 -2.0 26.1 237 246 A I T <4 S+ 0 0 9 -3,-1.4 9,-0.1 -4,-0.4 8,-0.1 -0.713 111.7 6.9 -77.2 111.5 27.8 0.3 27.0 238 247 A G T 34 S+ 0 0 4 -2,-0.9 -1,-0.3 7,-0.6 -2,-0.1 0.453 101.9 124.5 91.2 4.3 29.5 3.6 26.1 239 248 A G T <4 - 0 0 4 -3,-1.9 7,-0.2 -5,-0.1 -2,-0.1 0.906 60.6-145.1 -63.3 -46.8 32.3 1.6 24.6 240 249 A G >< + 0 0 0 5,-1.2 3,-2.2 -4,-0.5 69,-0.5 0.477 35.0 163.2 92.0 0.9 32.4 3.0 21.2 241 250 A V T 3 S+ 0 0 19 1,-0.3 3,-0.5 4,-0.2 -35,-0.4 -0.367 74.7 15.2 -54.4 121.7 33.3 -0.3 19.5 242 251 A G T 3 S- 0 0 36 1,-0.2 -1,-0.3 57,-0.1 3,-0.1 0.696 127.3 -79.5 83.7 18.6 32.5 0.2 15.8 243 252 A N S < S+ 0 0 82 -3,-2.2 2,-0.3 1,-0.2 -1,-0.2 0.792 114.1 89.6 56.4 31.5 32.2 4.0 16.2 244 253 A V + 0 0 20 -3,-0.5 -4,-0.4 -4,-0.2 -1,-0.2 -0.856 57.7 54.4-143.0 172.4 28.7 3.5 17.7 245 254 A W S S+ 0 0 7 -2,-0.3 -5,-1.2 -5,-0.1 -7,-0.6 0.930 79.7 108.6 60.2 43.5 27.4 2.9 21.3 246 255 A N + 0 0 14 -7,-0.2 -1,-0.1 -6,-0.2 3,-0.1 0.309 35.9 110.4-131.2 2.9 29.2 6.0 22.3 247 256 A K >> - 0 0 99 1,-0.2 3,-2.1 2,-0.0 4,-0.7 -0.769 57.8-151.4 -86.3 113.3 26.3 8.4 22.9 248 257 A P H >> S+ 0 0 83 0, 0.0 4,-0.7 0, 0.0 3,-0.5 0.791 91.1 68.3 -53.9 -35.6 26.1 9.0 26.7 249 258 A H H 3> S+ 0 0 106 1,-0.2 4,-0.7 2,-0.2 -2,-0.0 0.664 99.7 54.0 -62.7 -10.2 22.4 9.7 26.7 250 259 A E H <> S+ 0 0 11 -3,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.802 87.9 71.7 -93.3 -31.8 22.0 6.0 25.8 251 260 A I H X S+ 0 0 1 -4,-1.8 3,-1.8 1,-0.2 4,-0.9 0.966 107.3 46.2 -68.8 -54.2 20.5 0.6 29.2 255 264 A Y H 3X S+ 0 0 33 -4,-1.7 4,-1.6 1,-0.3 -1,-0.2 0.577 102.1 68.2 -67.9 -6.9 20.9 0.7 33.0 256 265 A E H 3< S+ 0 0 133 -4,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.635 108.2 37.0 -85.4 -13.8 17.2 1.4 33.4 257 266 A G H <4 S+ 0 0 16 -3,-1.8 -2,-0.2 -4,-0.3 -1,-0.2 0.497 119.9 51.3-107.7 -13.7 16.5 -2.1 32.2 258 267 A Y H < S- 0 0 13 -4,-0.9 2,-0.2 1,-0.1 -2,-0.2 0.947 107.0-118.1 -82.0 -72.7 19.6 -3.5 33.9 259 268 A G < - 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