==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 17-NOV-11 3UP7 . COMPND 2 MOLECULE: AURORA KINASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.P.MARTIN,J.-Y.ZHU,E.SCHONBRUNN . 264 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13374.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 66.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 15.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 17 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 72 27.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 2 0 1 0 1 1 1 0 0 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 2 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 1 124 A K 0 0 160 0, 0.0 3,-0.1 0, 0.0 74,-0.0 0.000 360.0 360.0 360.0-104.8 -3.7 -22.4 27.7 2 125 A K + 0 0 218 1,-0.2 2,-0.5 0, 0.0 0, 0.0 0.700 360.0 120.3 76.1 25.0 -1.7 -19.2 28.7 3 126 A R - 0 0 146 2,-0.0 2,-0.6 0, 0.0 -1,-0.2 -0.946 39.9-174.2-124.5 111.7 0.7 -19.6 25.8 4 127 A Q - 0 0 128 -2,-0.5 2,-0.1 -3,-0.1 73,-0.1 -0.922 18.1-167.9-104.1 120.2 1.0 -16.8 23.2 5 128 A W - 0 0 49 -2,-0.6 2,-0.3 71,-0.5 71,-0.0 -0.373 11.7-150.1-100.8-178.1 3.2 -17.8 20.3 6 129 A A > - 0 0 34 -2,-0.1 3,-3.1 71,-0.1 4,-0.5 -0.978 39.1-100.2-148.9 154.0 4.9 -16.1 17.4 7 130 A L G > S+ 0 0 64 -2,-0.3 3,-0.7 1,-0.3 5,-0.2 0.718 118.3 69.9 -48.6 -20.0 6.0 -17.1 13.9 8 131 A E G 3 S+ 0 0 144 1,-0.2 -1,-0.3 3,-0.1 3,-0.0 0.448 85.1 63.8 -80.4 -3.0 9.4 -17.5 15.5 9 132 A D G < S+ 0 0 45 -3,-3.1 21,-2.5 21,-0.1 2,-0.4 0.631 101.0 62.2 -92.5 -14.7 8.5 -20.5 17.6 10 133 A F E < -A 29 0A 7 -3,-0.7 2,-0.8 -4,-0.5 19,-0.2 -0.893 66.8-149.1-117.9 141.4 7.9 -22.6 14.5 11 134 A E E -A 28 0A 100 17,-1.6 17,-1.7 -2,-0.4 2,-0.1 -0.927 33.2-134.6-103.0 106.1 10.1 -23.7 11.6 12 135 A I E -A 27 0A 75 -2,-0.8 15,-0.3 15,-0.2 25,-0.0 -0.407 26.6-170.9 -66.7 138.3 7.6 -23.9 8.7 13 136 A G E - 0 0 39 13,-4.4 -1,-0.1 1,-0.3 14,-0.1 0.100 40.7 -23.9-104.2-143.4 7.9 -27.0 6.6 14 137 A R E S- 0 0 152 11,-0.1 12,-2.8 1,-0.1 2,-0.4 -0.352 72.0 -98.5 -72.8 151.3 6.4 -28.1 3.3 15 138 A P E -A 25 0A 83 0, 0.0 10,-0.3 0, 0.0 -1,-0.1 -0.562 31.5-168.2 -70.2 119.6 3.1 -26.6 2.1 16 139 A L E - 0 0 55 8,-2.8 2,-0.3 -2,-0.4 9,-0.2 0.915 48.3 -96.1 -77.7 -44.2 0.3 -29.0 3.0 17 140 A G E +A 24 0A 28 7,-1.8 7,-2.0 0, 0.0 -1,-0.2 -0.976 67.0 104.0 170.6-155.0 -2.3 -27.3 0.8 18 141 A K - 0 0 93 -2,-0.3 5,-0.1 5,-0.2 6,-0.1 0.146 29.6-154.4 65.7-179.9 -5.1 -24.9 0.2 19 142 A G + 0 0 55 4,-0.1 4,-0.2 3,-0.1 -1,-0.1 0.245 58.5 102.1-174.3 13.4 -5.3 -21.5 -1.3 20 143 A K S S- 0 0 139 2,-0.5 3,-0.1 1,-0.1 21,-0.0 0.992 103.7 -14.0 -73.7 -71.7 -8.3 -19.7 0.1 21 144 A F S S- 0 0 64 1,-0.2 21,-2.0 19,-0.1 2,-0.3 0.370 134.3 -43.2 -99.7 -11.7 -7.7 -17.1 2.8 22 145 A G E S- B 0 41A 4 19,-0.2 -2,-0.5 20,-0.1 2,-0.3 -0.946 73.2 -73.1 175.3-158.5 -4.2 -18.6 3.0 23 146 A N E - B 0 40A 52 17,-0.6 17,-2.5 -2,-0.3 2,-0.5 -0.769 26.9-125.0-124.5 168.3 -2.3 -21.8 3.1 24 147 A V E -AB 17 39A 24 -7,-2.0 -8,-2.8 -2,-0.3 -7,-1.8 -0.972 30.2-170.8-117.0 122.4 -1.7 -24.7 5.5 25 148 A Y E -AB 15 38A 57 13,-3.0 13,-2.6 -2,-0.5 2,-0.2 -0.809 28.0-117.2-114.6 152.9 2.0 -25.6 6.2 26 149 A L E - B 0 37A 36 -12,-2.8 -13,-4.4 -2,-0.3 2,-0.3 -0.621 47.9-172.7 -77.9 144.6 3.7 -28.5 8.0 27 150 A A E -AB 12 36A 2 9,-2.5 9,-2.4 -15,-0.3 2,-0.5 -0.997 25.0-139.7-148.0 154.2 5.4 -26.9 11.0 28 151 A R E -AB 11 35A 108 -17,-1.7 -17,-1.6 -2,-0.3 2,-1.1 -0.920 15.7-138.1-121.0 115.9 7.9 -27.6 13.8 29 152 A E E > -A 10 0A 7 5,-3.0 4,-3.1 -2,-0.5 5,-0.4 -0.494 21.5-152.5 -68.2 98.8 7.6 -26.3 17.4 30 153 A K T 4 S+ 0 0 99 -21,-2.5 -1,-0.2 -2,-1.1 -20,-0.1 0.795 85.1 49.9 -39.6 -53.0 11.3 -25.4 18.0 31 154 A Q T 4 S+ 0 0 156 -22,-0.3 -1,-0.2 1,-0.2 -2,-0.0 0.953 128.0 19.4 -57.7 -57.3 11.3 -25.8 21.8 32 155 A S T 4 S- 0 0 67 -3,-0.2 -2,-0.2 2,-0.1 -1,-0.2 0.551 96.8-125.9 -93.1 -10.3 9.7 -29.3 22.1 33 156 A K < + 0 0 143 -4,-3.1 -3,-0.2 1,-0.2 -2,-0.1 0.381 53.2 163.4 78.1 -1.4 10.3 -30.4 18.5 34 157 A F - 0 0 105 -5,-0.4 -5,-3.0 -6,-0.1 2,-0.4 -0.118 32.2-134.3 -49.6 136.5 6.6 -31.1 18.2 35 158 A I E +B 28 0A 90 -7,-0.2 54,-0.4 -3,-0.1 2,-0.3 -0.790 39.3 138.0 -99.9 138.5 5.1 -31.5 14.7 36 159 A L E -B 27 0A 7 -9,-2.4 -9,-2.5 -2,-0.4 2,-0.4 -0.926 49.8 -87.4-160.2-178.1 1.8 -29.8 13.7 37 160 A A E -BC 26 87A 5 50,-2.9 50,-2.7 -2,-0.3 2,-0.5 -0.879 27.8-164.4-107.3 138.9 -0.1 -27.9 11.1 38 161 A L E -BC 25 86A 0 -13,-2.6 -13,-3.0 -2,-0.4 2,-0.6 -0.980 5.9-164.2-123.6 110.6 0.1 -24.1 10.9 39 162 A K E -BC 24 85A 12 46,-2.1 46,-1.9 -2,-0.5 2,-0.4 -0.890 9.6-154.8-101.6 116.9 -2.6 -22.5 8.7 40 163 A V E -BC 23 84A 14 -17,-2.5 -17,-0.6 -2,-0.6 2,-0.4 -0.761 10.3-170.2 -98.7 136.6 -1.9 -18.9 7.7 41 164 A L E -BC 22 83A 8 42,-2.2 42,-2.1 -2,-0.4 -19,-0.2 -0.984 24.4-135.7-123.6 128.5 -4.5 -16.3 6.9 42 165 A F - 0 0 88 -21,-2.0 2,-3.6 -2,-0.4 -20,-0.1 0.388 26.2-141.1 -65.5 4.1 -3.5 -12.9 5.4 43 166 A K S >> S+ 0 0 52 1,-0.3 4,-2.2 40,-0.2 3,-1.0 -0.287 97.4 60.5 69.1 -60.4 -5.9 -11.0 7.6 44 167 A A H 3> S+ 0 0 51 -2,-3.6 4,-1.7 37,-0.5 -1,-0.3 0.930 97.2 57.4 -61.7 -46.6 -6.7 -8.7 4.8 45 168 A Q H 34 S+ 0 0 90 -24,-0.2 -1,-0.3 1,-0.2 -23,-0.1 0.633 111.6 46.5 -60.2 -12.6 -8.1 -11.6 2.7 46 169 A L H X4>S+ 0 0 12 -3,-1.0 5,-0.8 -25,-0.1 3,-0.8 0.911 103.4 54.6 -92.7 -60.3 -10.5 -12.2 5.6 47 170 A E H ><5S+ 0 0 104 -4,-2.2 3,-2.5 1,-0.3 2,-1.5 0.855 99.2 65.0 -42.6 -46.6 -11.9 -8.8 6.5 48 171 A K T 3<5S+ 0 0 196 -4,-1.7 -1,-0.3 1,-0.3 -4,-0.1 -0.031 110.9 37.9 -72.8 37.2 -13.0 -8.3 2.9 49 172 A A T < 5S- 0 0 59 -2,-1.5 -1,-0.3 -3,-0.8 -2,-0.2 0.165 106.3-126.8-163.6 -0.0 -15.4 -11.3 3.5 50 173 A G T X 5 + 0 0 31 -3,-2.5 3,-0.6 -4,-0.3 -3,-0.2 0.751 60.5 142.0 48.1 37.1 -16.3 -10.5 7.1 51 174 A V T >>X + 0 0 13 -5,-0.8 3,-4.1 1,-0.2 4,-2.8 0.627 37.6 107.4 -78.1 -12.8 -15.4 -13.9 8.5 52 175 A E H 3>5S+ 0 0 105 1,-0.3 4,-0.6 2,-0.2 -1,-0.2 0.784 83.8 41.3 -29.1 -51.9 -14.1 -12.1 11.6 53 176 A H H <45S+ 0 0 115 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.1 0.029 122.0 42.2 -92.3 26.8 -17.1 -13.3 13.6 54 177 A Q H <>5S+ 0 0 37 -3,-4.1 4,-1.7 3,-0.1 -2,-0.2 0.445 110.2 50.2-138.3 -30.7 -17.0 -16.8 12.0 55 178 A L H X5S+ 0 0 23 -4,-2.8 4,-2.0 2,-0.2 -3,-0.2 0.678 107.6 61.0 -81.0 -21.1 -13.2 -17.6 12.0 56 179 A R H X S+ 0 0 69 2,-0.2 4,-2.4 1,-0.2 5,-0.5 0.888 107.5 56.6 -74.7 -41.6 -16.1 -19.4 15.9 58 181 A E H X S+ 0 0 27 -4,-1.7 4,-1.2 1,-0.2 94,-0.2 0.941 113.3 41.7 -55.2 -47.7 -13.8 -21.9 14.1 59 182 A V H < S+ 0 0 20 -4,-2.0 4,-0.4 2,-0.1 -2,-0.2 0.914 117.4 44.1 -68.7 -46.1 -11.0 -21.1 16.6 60 183 A E H >X S+ 0 0 101 -4,-2.0 4,-1.3 2,-0.2 3,-0.6 0.961 118.2 40.9 -67.5 -51.2 -13.1 -21.1 19.8 61 184 A I H >X S+ 0 0 31 -4,-2.4 4,-1.9 1,-0.2 3,-1.2 0.995 114.1 49.3 -59.2 -67.2 -15.2 -24.2 19.2 62 185 A Q H 3< S+ 0 0 1 -4,-1.2 11,-1.2 -5,-0.5 -1,-0.2 0.621 107.8 62.2 -49.9 -11.8 -12.5 -26.4 17.7 63 186 A S H <4 S+ 0 0 23 -3,-0.6 -1,-0.3 -4,-0.4 -2,-0.2 0.908 108.2 35.6 -82.6 -46.1 -10.4 -25.4 20.7 64 187 A H H << S+ 0 0 154 -4,-1.3 2,-0.3 -3,-1.2 -2,-0.2 0.759 97.5 91.7 -80.9 -26.1 -12.6 -26.8 23.5 65 188 A L < - 0 0 7 -4,-1.9 2,-0.4 6,-0.1 8,-0.3 -0.549 53.6-177.8 -73.2 128.8 -13.8 -29.9 21.6 66 189 A R + 0 0 120 -2,-0.3 5,-0.1 6,-0.1 -3,-0.0 -0.978 22.3 130.1-131.5 117.8 -11.6 -32.9 22.3 67 190 A H > - 0 0 43 -2,-0.4 3,-1.9 3,-0.4 53,-0.0 -0.941 62.2-114.8-163.2 145.2 -12.4 -36.2 20.5 68 191 A P T 3 S+ 0 0 85 0, 0.0 74,-0.1 0, 0.0 4,-0.1 0.540 116.6 47.2 -65.0 -7.6 -10.2 -38.6 18.5 69 192 A N T 3 S+ 0 0 15 79,-0.1 80,-3.9 47,-0.1 2,-0.4 0.156 97.1 82.1-119.1 14.6 -12.2 -37.9 15.3 70 193 A I B < S-e 149 0B 1 -3,-1.9 2,-0.4 78,-0.3 -3,-0.4 -0.968 87.2-118.2-116.9 135.9 -12.1 -34.1 15.7 71 194 A L - 0 0 4 78,-3.5 2,-0.2 -2,-0.4 -6,-0.1 -0.630 35.1-125.2 -73.6 125.1 -9.0 -32.3 14.5 72 195 A R - 0 0 85 -2,-0.4 16,-2.8 -4,-0.1 2,-0.5 -0.476 16.0-153.6 -75.3 142.6 -7.6 -30.6 17.6 73 196 A L E -D 87 0A 2 -11,-1.2 14,-0.2 -8,-0.3 3,-0.1 -0.985 9.0-171.7-115.0 121.2 -6.9 -26.9 17.4 74 197 A Y E - 0 0 85 12,-2.9 2,-0.3 -2,-0.5 13,-0.1 0.849 49.5 -67.9 -82.3 -41.3 -4.2 -25.9 19.9 75 198 A G E -D 86 0A 6 11,-0.7 11,-1.6 -74,-0.0 2,-0.3 -0.918 46.8-135.8 177.6-153.2 -4.2 -22.1 19.9 76 199 A Y E -D 85 0A 88 -2,-0.3 -71,-0.5 9,-0.2 2,-0.3 -0.974 7.8-161.5-175.4 178.3 -3.4 -19.3 17.5 77 200 A F E -D 84 0A 5 7,-1.7 7,-2.9 -2,-0.3 2,-0.4 -0.885 20.4-122.7-174.9 142.7 -1.7 -15.9 17.1 78 201 A H E -D 83 0A 108 -2,-0.3 5,-0.3 5,-0.3 -71,-0.1 -0.793 18.9-145.4-102.3 142.5 -1.8 -13.0 14.7 79 202 A D - 0 0 46 3,-2.3 -1,-0.1 -2,-0.4 -37,-0.0 0.127 41.1 -90.5 -79.7-163.4 1.0 -11.5 12.7 80 203 A A S S+ 0 0 89 1,-0.1 -1,-0.1 3,-0.0 3,-0.0 0.725 130.7 8.9 -84.2 -23.9 1.6 -7.9 11.8 81 204 A T S S+ 0 0 73 -40,-0.0 -37,-0.5 -38,-0.0 2,-0.2 0.249 130.5 48.8-136.5 7.7 -0.4 -8.8 8.6 82 205 A R - 0 0 72 -39,-0.1 -3,-2.3 -38,-0.1 2,-0.3 -0.812 57.7-134.8-143.9-177.9 -1.7 -12.3 9.4 83 206 A V E -CD 41 78A 22 -42,-2.1 -42,-2.2 -5,-0.3 2,-0.4 -0.956 22.2-165.8-143.5 118.2 -3.4 -14.9 11.6 84 207 A Y E -CD 40 77A 6 -7,-2.9 -7,-1.7 -2,-0.3 2,-0.5 -0.847 7.6-150.4-110.4 146.3 -2.0 -18.4 12.0 85 208 A L E -CD 39 76A 0 -46,-1.9 -46,-2.1 -2,-0.4 2,-1.1 -0.959 10.0-142.6-115.5 130.0 -3.8 -21.4 13.5 86 209 A I E +CD 38 75A 4 -11,-1.6 -12,-2.9 -2,-0.5 -11,-0.7 -0.760 35.7 176.9 -91.5 96.2 -1.9 -24.1 15.4 87 210 A L E -CD 37 73A 7 -50,-2.7 -50,-2.9 -2,-1.1 -14,-0.2 -0.625 38.5 -97.6-104.7 161.2 -3.7 -27.3 14.4 88 211 A E - 0 0 36 -16,-2.8 2,-0.5 -2,-0.2 -52,-0.1 -0.439 46.5-123.7 -64.8 143.5 -3.2 -31.0 15.0 89 212 A Y - 0 0 66 -54,-0.4 -1,-0.1 -2,-0.1 -17,-0.1 -0.839 15.7-150.3 -97.2 129.5 -1.4 -32.4 11.9 90 213 A A > - 0 0 13 -2,-0.5 3,-1.4 1,-0.1 52,-0.2 -0.872 5.1-157.9-102.9 103.7 -3.2 -35.3 10.1 91 214 A P T 3 S+ 0 0 52 0, 0.0 51,-0.2 0, 0.0 -1,-0.1 0.680 82.7 52.9 -50.2 -33.1 -0.5 -37.6 8.5 92 215 A L T 3 S- 0 0 81 49,-2.0 50,-0.1 1,-0.3 6,-0.1 0.143 100.0-126.6-101.9 25.6 -2.6 -39.1 5.8 93 216 A G < - 0 0 22 -3,-1.4 48,-1.1 48,-0.3 -1,-0.3 -0.185 48.3 -33.4 71.5-165.2 -4.1 -36.1 4.0 94 217 A T B > -F 140 0B 32 46,-0.2 4,-1.2 1,-0.1 46,-0.2 -0.471 46.4-124.8 -90.1 164.6 -7.8 -35.4 3.4 95 218 A V H > S+ 0 0 0 44,-2.6 4,-1.5 41,-0.6 42,-0.2 0.707 109.6 69.5 -78.3 -22.1 -10.4 -38.0 2.6 96 219 A Y H > S+ 0 0 102 40,-1.3 4,-1.7 43,-0.4 -1,-0.2 0.818 101.3 43.0 -64.3 -35.5 -11.1 -36.0 -0.5 97 220 A R H > S+ 0 0 113 -3,-0.2 4,-1.3 39,-0.2 -1,-0.2 0.873 106.7 61.0 -78.7 -38.5 -7.7 -37.1 -2.0 98 221 A E H X S+ 0 0 19 -4,-1.2 4,-0.9 1,-0.2 -2,-0.2 0.863 108.2 47.6 -53.5 -35.5 -8.2 -40.7 -0.8 99 222 A L H >X S+ 0 0 8 -4,-1.5 4,-4.0 2,-0.2 3,-1.5 0.977 107.6 48.8 -72.8 -57.4 -11.3 -40.7 -3.0 100 223 A Q H 3< S+ 0 0 128 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.700 114.8 55.3 -56.3 -11.3 -9.8 -39.2 -6.2 101 224 A K H 3< S+ 0 0 151 -4,-1.3 -1,-0.3 -5,-0.1 -2,-0.2 0.716 123.9 17.7 -93.6 -25.3 -7.2 -41.9 -5.4 102 225 A L H << S- 0 0 72 -3,-1.5 2,-2.3 -4,-0.9 -2,-0.2 0.482 87.1-143.4-121.2 -9.3 -9.5 -45.0 -5.3 103 226 A S S < S+ 0 0 82 -4,-4.0 2,-0.3 -5,-0.2 -4,-0.1 -0.320 81.1 20.3 76.3 -55.5 -12.5 -43.5 -7.1 104 227 A K S S- 0 0 96 -2,-2.3 2,-0.3 -3,-0.1 96,-0.2 -0.872 77.7-129.8-134.3 165.3 -14.8 -45.4 -4.8 105 228 A F - 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0 0 50 -2,-0.3 3,-2.6 -25,-0.2 4,-0.3 -0.622 57.9 -47.8-140.4-161.0 -30.9 -28.2 13.8 185 308 A E T > S+ 0 0 28 1,-0.3 3,-1.4 -2,-0.2 4,-0.3 0.746 118.2 78.1 -48.5 -28.5 -28.5 -31.2 14.5 186 309 A K T >> S+ 0 0 36 1,-0.3 3,-1.5 2,-0.2 4,-0.8 0.711 76.7 71.4 -59.4 -20.7 -30.4 -33.0 11.8 187 310 A V H X> S+ 0 0 0 -3,-2.6 4,-1.6 1,-0.3 3,-0.8 0.898 93.6 56.0 -63.9 -34.8 -28.5 -31.1 9.1 188 311 A D H <> S+ 0 0 0 -3,-1.4 4,-0.8 -4,-0.3 -1,-0.3 0.554 102.2 57.8 -72.8 -5.7 -25.4 -33.1 10.0 189 312 A L H <> S+ 0 0 5 -3,-1.5 4,-0.8 -4,-0.3 -1,-0.2 0.650 102.5 50.9 -96.1 -20.4 -27.4 -36.3 9.4 190 313 A W H - 0 0 11 0, 0.0 3,-1.2 0, 0.0 -9,-0.1 -0.442 35.3-117.8 -74.4 153.1 -22.5 -37.2 -4.4 205 328 A P T 3 S+ 0 0 4 0, 0.0 19,-0.3 0, 0.0 -34,-0.0 0.757 112.9 41.0 -59.9 -27.9 -26.1 -38.2 -5.0 206 329 A F T 3 S+ 0 0 0 -35,-0.3 12,-0.2 17,-0.1 11,-0.1 0.363 79.5 145.6-105.0 5.1 -27.2 -34.7 -6.0 207 330 A E < + 0 0 98 -3,-1.2 2,-0.2 -36,-0.1 -4,-0.0 -0.088 21.7 164.9 -45.8 137.8 -24.2 -33.7 -8.1 208 331 A A - 0 0 29 1,-0.0 3,-0.1 9,-0.0 -37,-0.1 -0.854 49.2-108.8-146.8 178.9 -25.2 -31.5 -11.1 209 332 A N S S+ 0 0 153 -2,-0.2 2,-0.3 1,-0.1 3,-0.1 0.708 99.5 37.3 -88.9 -21.8 -23.7 -29.2 -13.7 210 333 A T S > S- 0 0 55 1,-0.1 4,-2.2 -3,-0.0 3,-0.5 -0.959 75.5-124.9-134.8 152.4 -25.2 -26.0 -12.1 211 334 A Y H > S+ 0 0 103 -2,-0.3 4,-2.3 1,-0.3 -1,-0.1 0.879 115.3 54.4 -55.1 -37.6 -25.8 -24.7 -8.7 212 335 A Q H > S+ 0 0 135 2,-0.2 4,-1.3 1,-0.2 -1,-0.3 0.787 107.4 44.5 -71.3 -33.3 -29.4 -24.3 -9.9 213 336 A E H > S+ 0 0 67 -3,-0.5 4,-2.3 2,-0.2 -1,-0.2 0.786 113.6 51.8 -84.0 -23.5 -30.0 -27.9 -11.0 214 337 A T H X S+ 0 0 4 -4,-2.2 4,-3.0 2,-0.2 5,-0.2 0.945 105.4 56.9 -70.6 -45.5 -28.4 -29.2 -7.8 215 338 A Y H X S+ 0 0 80 -4,-2.3 4,-2.3 -5,-0.2 5,-0.2 0.891 111.0 43.2 -50.1 -45.4 -30.7 -26.9 -5.8 216 339 A K H X S+ 0 0 111 -4,-1.3 4,-2.5 2,-0.2 5,-0.3 0.998 112.1 51.3 -63.0 -64.2 -33.7 -28.6 -7.5 217 340 A R H <>S+ 0 0 62 -4,-2.3 5,-3.1 1,-0.2 -2,-0.2 0.807 114.2 46.7 -40.7 -41.6 -32.3 -32.1 -7.2 218 341 A I H ><5S+ 0 0 0 -4,-3.0 3,-2.4 3,-0.2 -1,-0.2 0.984 112.1 45.6 -67.8 -61.3 -31.7 -31.5 -3.4 219 342 A S H 3<5S+ 0 0 23 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.786 120.0 42.1 -55.3 -29.9 -35.0 -29.9 -2.5 220 343 A R T 3<5S- 0 0 154 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.329 107.8-131.7 -97.7 5.7 -36.9 -32.6 -4.4 221 344 A V T < 5 + 0 0 31 -3,-2.4 2,-0.8 -5,-0.3 -3,-0.2 0.880 41.4 171.6 41.8 54.1 -34.5 -35.2 -3.0 222 345 A E < + 0 0 94 -5,-3.1 2,-0.3 -6,-0.2 -1,-0.2 -0.811 12.3 135.6 -98.9 103.0 -33.9 -36.7 -6.4 223 346 A F - 0 0 38 -2,-0.8 2,-0.3 -5,-0.0 -17,-0.1 -0.988 31.6-156.7-144.3 149.3 -31.1 -39.3 -6.4 224 347 A T - 0 0 110 -19,-0.3 -2,-0.0 -2,-0.3 0, 0.0 -0.946 16.9-122.3-130.5 152.8 -30.6 -42.9 -7.8 225 348 A F - 0 0 38 -2,-0.3 9,-0.0 2,-0.0 -28,-0.0 -0.799 20.1-131.7 -99.2 124.1 -28.5 -45.9 -7.0 226 349 A P > - 0 0 39 0, 0.0 3,-0.9 0, 0.0 -1,-0.0 -0.243 39.2-100.5 -61.5 161.8 -26.0 -47.4 -9.5 227 350 A D T 3 S+ 0 0 161 1,-0.2 -2,-0.0 3,-0.0 0, 0.0 0.735 115.1 60.7 -60.7 -25.8 -26.5 -51.2 -9.6 228 351 A F T 3 S+ 0 0 104 2,-0.1 2,-0.3 -27,-0.0 -1,-0.2 0.767 73.8 101.3 -77.2 -25.8 -23.5 -52.1 -7.4 229 352 A V S < S- 0 0 9 -3,-0.9 -4,-0.0 1,-0.1 -32,-0.0 -0.459 76.5-126.1 -61.2 121.4 -24.6 -50.3 -4.2 230 353 A T >> - 0 0 50 -2,-0.3 4,-2.2 1,-0.1 3,-0.9 -0.232 15.1-110.9 -68.9 159.5 -25.9 -53.1 -1.9 231 354 A E H 3> S+ 0 0 159 1,-0.3 4,-3.3 2,-0.2 5,-0.2 0.926 114.6 59.3 -55.2 -53.0 -29.3 -53.0 -0.4 232 355 A G H 3> S+ 0 0 23 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.790 111.1 43.7 -48.8 -31.0 -28.1 -52.5 3.2 233 356 A A H <> S+ 0 0 0 -3,-0.9 4,-3.1 2,-0.2 5,-0.3 0.888 110.2 53.1 -81.5 -44.6 -26.4 -49.3 2.0 234 357 A R H X S+ 0 0 72 -4,-2.2 4,-3.3 2,-0.2 5,-0.2 0.949 109.8 52.5 -54.0 -49.2 -29.4 -48.0 -0.1 235 358 A D H X S+ 0 0 53 -4,-3.3 4,-2.1 2,-0.2 5,-0.2 0.964 111.6 41.7 -50.9 -64.1 -31.5 -48.5 3.0 236 359 A L H X S+ 0 0 2 -4,-1.5 4,-2.4 1,-0.2 3,-0.2 0.928 117.1 48.7 -52.6 -48.3 -29.3 -46.5 5.4 237 360 A I H X S+ 0 0 1 -4,-3.1 4,-3.1 1,-0.2 -1,-0.2 0.911 111.8 49.6 -59.6 -41.4 -28.7 -43.8 2.7 238 361 A S H < S+ 0 0 50 -4,-3.3 -1,-0.2 -5,-0.3 -2,-0.2 0.785 110.2 52.3 -67.9 -27.9 -32.5 -43.6 2.0 239 362 A R H < S+ 0 0 123 -4,-2.1 3,-0.5 -5,-0.2 -2,-0.2 0.881 114.9 40.0 -73.8 -41.5 -33.1 -43.3 5.8 240 363 A L H < S+ 0 0 0 -4,-2.4 2,-1.4 1,-0.2 -2,-0.2 0.928 109.5 60.6 -73.6 -46.0 -30.7 -40.4 6.1 241 364 A L S < S+ 0 0 4 -4,-3.1 2,-0.3 -5,-0.2 -1,-0.2 -0.233 71.8 129.9 -83.1 50.6 -31.7 -38.7 2.9 242 365 A K - 0 0 83 -2,-1.4 6,-0.1 -3,-0.5 -21,-0.1 -0.768 60.8-129.3 -98.2 146.2 -35.3 -38.1 3.7 243 366 A H S S+ 0 0 73 -2,-0.3 -67,-0.2 -22,-0.1 -1,-0.1 0.926 87.6 75.7 -63.3 -48.8 -36.6 -34.5 3.3 244 367 A N S >> S- 0 0 69 1,-0.1 3,-2.1 -69,-0.1 4,-0.8 -0.530 75.7-143.9 -68.4 113.0 -38.2 -33.9 6.7 245 368 A P G >4 S+ 0 0 30 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 0.867 96.4 57.0 -44.5 -47.5 -35.5 -33.3 9.3 246 369 A S G 34 S+ 0 0 88 1,-0.2 -2,-0.0 -3,-0.0 -3,-0.0 0.623 100.5 57.6 -63.7 -17.4 -37.4 -35.2 12.0 247 370 A Q G <4 S+ 0 0 102 -3,-2.1 -1,-0.2 -7,-0.1 -4,-0.1 0.677 82.0 97.9 -88.1 -19.9 -37.6 -38.4 10.0 248 371 A R S << S- 0 0 4 -3,-1.2 -8,-0.2 -4,-0.8 -58,-0.1 -0.406 84.3-103.0 -65.4 148.4 -33.9 -38.8 9.6 249 372 A P - 0 0 9 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.058 26.9-112.5 -64.7 175.3 -32.4 -41.3 12.1 250 373 A M > - 0 0 86 1,-0.0 4,-0.8 -61,-0.0 5,-0.1 -0.391 38.1-100.4 -96.7-175.7 -30.4 -40.4 15.3 251 374 A L H > S+ 0 0 17 2,-0.2 4,-3.2 1,-0.2 5,-0.2 0.833 119.4 61.7 -80.0 -28.5 -26.8 -41.4 15.5 252 375 A R H > S+ 0 0 175 1,-0.3 4,-1.4 2,-0.2 5,-0.2 0.932 103.9 48.5 -59.6 -46.2 -27.5 -44.5 17.6 253 376 A E H > S+ 0 0 83 1,-0.2 4,-1.1 2,-0.2 -1,-0.3 0.823 113.1 49.2 -64.3 -29.6 -29.6 -46.0 14.8 254 377 A V H < S+ 0 0 0 -4,-0.8 -2,-0.2 2,-0.2 -1,-0.2 0.889 112.3 46.1 -75.4 -41.7 -26.7 -45.1 12.4 255 378 A L H < S+ 0 0 52 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.644 120.6 42.1 -75.1 -13.6 -24.1 -46.7 14.7 256 379 A E H < S+ 0 0 142 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.566 80.2 128.6-106.6 -15.6 -26.4 -49.7 15.1 257 380 A H >X - 0 0 15 -4,-1.1 3,-0.9 -5,-0.2 4,-0.6 -0.151 64.4-126.7 -47.2 131.8 -27.6 -50.1 11.5 258 381 A P G >4 S+ 0 0 104 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.891 110.4 47.5 -44.6 -54.7 -27.2 -53.7 10.3 259 382 A W G 34 S+ 0 0 20 1,-0.3 3,-0.2 -27,-0.3 -2,-0.1 0.736 100.5 67.4 -63.8 -25.9 -25.2 -52.8 7.2 260 383 A I G <4 S+ 0 0 3 -3,-0.9 2,-1.2 1,-0.3 -1,-0.3 0.706 84.5 74.3 -70.2 -16.5 -23.1 -50.5 9.4 261 384 A T S << S+ 0 0 107 -3,-1.5 -1,-0.3 -4,-0.6 -153,-0.1 -0.438 71.6 85.6 -92.4 58.5 -21.8 -53.7 11.0 262 385 A A S S+ 0 0 26 -2,-1.2 -151,-0.3 -155,-0.2 -1,-0.2 -0.305 87.5 63.3-144.1 35.6 -19.7 -54.3 7.8 263 386 A N 0 0 48 -3,-0.2 -154,-0.1 -152,-0.2 -155,-0.1 -0.271 360.0 360.0-134.1-140.2 -17.0 -52.1 9.2 264 387 A S 0 0 132 -156,-0.2 -1,-0.1 -2,-0.1 -155,-0.1 0.605 360.0 360.0-127.7 360.0 -14.4 -51.9 12.1