==== 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 20-JAN-12 4DEB . 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) . 13138.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 65.9 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 . 2 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 . 17 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 28.4 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 1 0 2 1 1 1 2 0 0 0 0 1 0 0 0 1 0 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 . 4 0 1 0 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 2 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 1 125 A K 0 0 261 0, 0.0 2,-0.2 0, 0.0 73,-0.1 0.000 360.0 360.0 360.0 2.1 -3.1 -20.6 28.4 2 126 A R - 0 0 132 2,-0.0 2,-0.5 0, 0.0 0, 0.0 -0.853 360.0-128.0-175.4 135.8 0.0 -19.3 26.6 3 127 A Q - 0 0 118 -2,-0.2 73,-0.1 71,-0.1 2,-0.1 -0.799 25.6-170.5 -98.6 129.5 0.8 -17.0 23.6 4 128 A W - 0 0 61 71,-0.5 2,-0.3 -2,-0.5 73,-0.2 -0.301 5.4-151.6-103.1-173.0 3.0 -18.1 20.7 5 129 A A > - 0 0 31 -2,-0.1 3,-3.0 71,-0.1 4,-0.3 -0.983 36.5-101.4-157.7 157.1 4.7 -16.4 17.8 6 130 A L G > S+ 0 0 58 1,-0.3 3,-1.2 -2,-0.3 5,-0.1 0.785 119.7 65.4 -54.6 -23.6 5.7 -17.2 14.2 7 131 A E G 3 S+ 0 0 142 1,-0.3 -1,-0.3 3,-0.1 22,-0.0 0.631 88.8 65.4 -73.8 -14.7 9.3 -17.5 15.7 8 132 A D G < S+ 0 0 34 -3,-3.0 21,-2.5 20,-0.1 22,-0.3 0.512 101.7 60.6 -85.3 -2.6 8.3 -20.5 17.8 9 133 A F E < -A 28 0A 6 -3,-1.2 2,-0.6 -4,-0.3 19,-0.2 -0.883 65.0-147.6-128.1 158.3 7.8 -22.5 14.6 10 134 A E E -A 27 0A 94 17,-0.5 17,-1.4 -2,-0.3 -3,-0.1 -0.958 30.6-142.1-120.4 100.7 9.7 -23.7 11.6 11 135 A I E +A 26 0A 81 -2,-0.6 15,-0.2 15,-0.2 2,-0.1 -0.300 28.6 172.8 -63.4 151.4 7.1 -23.8 8.8 12 136 A G E + 0 0 38 13,-2.3 -1,-0.1 1,-0.3 14,-0.1 -0.227 37.2 2.1-131.9-138.6 7.5 -26.8 6.4 13 137 A R E S- 0 0 157 11,-0.1 12,-2.4 1,-0.1 2,-0.6 -0.241 71.4-110.9 -59.5 140.2 5.9 -28.5 3.5 14 138 A P E -A 24 0A 75 0, 0.0 10,-0.2 0, 0.0 3,-0.1 -0.642 24.6-169.5 -76.1 114.8 2.7 -26.9 2.1 15 139 A L E - 0 0 59 8,-2.4 2,-0.3 -2,-0.6 9,-0.2 0.840 49.4-125.2 -75.0 -34.7 -0.3 -29.2 3.0 16 140 A G E +A 23 0A 27 7,-1.4 7,-1.9 -3,-0.1 -1,-0.3 -0.874 52.5 130.7 140.9-157.7 -2.2 -27.0 0.7 17 141 A K - 0 0 128 -2,-0.3 2,-0.3 5,-0.2 5,-0.1 -0.317 31.0-122.4 101.0-177.7 -5.2 -24.9 0.2 18 142 A G > + 0 0 36 3,-0.3 3,-0.9 -2,-0.1 2,-0.2 -0.906 59.8 38.1-161.1 174.4 -6.3 -21.5 -1.0 19 143 A K T 3 S+ 0 0 75 -2,-0.3 22,-0.1 1,-0.2 25,-0.1 -0.513 117.5 14.5 64.0-129.6 -8.1 -18.3 -0.3 20 144 A F T 3 S- 0 0 56 -2,-0.2 21,-1.9 1,-0.1 2,-0.3 0.747 129.1 -14.0 -58.5 -32.4 -7.4 -17.0 3.2 21 145 A G < - 0 0 3 -3,-0.9 2,-0.4 19,-0.2 -3,-0.3 -0.995 51.4-119.3-167.2 159.3 -4.5 -19.2 3.9 22 146 A N - 0 0 58 -2,-0.3 17,-1.4 -5,-0.1 2,-0.5 -0.883 31.4-131.4-104.3 133.7 -2.2 -22.2 3.2 23 147 A V E -AB 16 38A 21 -7,-1.9 -8,-2.4 -2,-0.4 -7,-1.4 -0.720 28.8-165.3 -87.5 126.8 -1.9 -24.9 5.8 24 148 A Y E -AB 14 37A 60 13,-2.8 13,-2.8 -2,-0.5 2,-0.5 -0.792 27.4-117.0-113.0 155.3 1.7 -25.8 6.5 25 149 A L E - B 0 36A 38 -12,-2.4 -13,-2.3 -2,-0.3 2,-0.3 -0.789 49.5-173.1 -83.2 127.5 3.4 -28.7 8.2 26 150 A A E -AB 11 35A 2 9,-4.2 9,-2.1 -2,-0.5 2,-0.5 -0.902 23.3-139.5-127.8 160.2 5.2 -26.9 11.1 27 151 A R E -AB 10 34A 106 -17,-1.4 -17,-0.5 -2,-0.3 2,-0.4 -0.890 14.7-137.2-124.2 107.4 7.7 -27.6 13.9 28 152 A E E > -A 9 0A 11 5,-2.6 4,-2.3 -2,-0.5 5,-0.4 -0.370 20.0-148.7 -59.2 111.5 7.4 -26.3 17.5 29 153 A K T 4 S+ 0 0 107 -21,-2.5 -1,-0.2 -2,-0.4 -20,-0.1 0.778 87.9 50.7 -54.3 -35.5 11.0 -25.3 18.1 30 154 A Q T 4 S+ 0 0 153 -22,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.885 127.2 19.7 -74.1 -41.0 11.0 -26.0 21.9 31 155 A S T 4 S- 0 0 66 -3,-0.3 -2,-0.2 2,-0.1 -1,-0.2 0.418 94.5-125.6-109.8 -1.7 9.5 -29.5 21.9 32 156 A K < + 0 0 141 -4,-2.3 -3,-0.2 1,-0.2 -4,-0.1 0.535 54.1 167.0 67.3 5.1 10.2 -30.4 18.3 33 157 A F - 0 0 103 -5,-0.4 -5,-2.6 -6,-0.1 2,-0.3 -0.250 31.4-131.4 -56.6 129.4 6.5 -31.1 18.2 34 158 A I E +B 27 0A 77 -7,-0.2 54,-0.3 -3,-0.1 2,-0.3 -0.646 41.7 138.5 -88.2 139.8 4.9 -31.6 14.7 35 159 A L E -B 26 0A 6 -9,-2.1 -9,-4.2 -2,-0.3 2,-0.5 -0.955 49.5 -95.3-164.5 174.3 1.7 -29.8 13.8 36 160 A A E -BC 25 86A 5 50,-1.9 50,-3.1 -2,-0.3 2,-0.6 -0.904 25.3-154.5-107.7 132.0 -0.1 -27.9 11.0 37 161 A L E -BC 24 85A 1 -13,-2.8 -13,-2.8 -2,-0.5 2,-0.7 -0.932 8.1-157.2-107.4 110.8 0.0 -24.1 10.9 38 162 A K E -BC 23 84A 20 46,-2.6 46,-2.2 -2,-0.6 2,-0.6 -0.832 9.8-155.0 -93.9 114.3 -3.1 -22.6 9.1 39 163 A V E - C 0 83A 15 -17,-1.4 2,-0.4 -2,-0.7 44,-0.2 -0.807 14.0-179.6 -96.6 121.0 -2.2 -19.2 7.8 40 164 A L E - C 0 82A 11 42,-2.8 42,-2.8 -2,-0.6 2,-0.3 -0.971 20.7-136.9-120.4 130.5 -5.1 -16.7 7.2 41 165 A F E > - C 0 81A 84 -21,-1.9 4,-2.0 -2,-0.4 40,-0.3 -0.665 8.4-140.8 -85.0 141.2 -4.6 -13.2 5.9 42 166 A K H > S+ 0 0 49 38,-1.4 4,-2.9 -2,-0.3 5,-0.3 0.922 102.5 58.4 -66.8 -43.0 -6.5 -10.4 7.6 43 167 A A H > S+ 0 0 43 37,-0.4 4,-1.2 1,-0.2 -1,-0.2 0.856 107.9 47.0 -53.8 -38.9 -7.2 -8.7 4.2 44 168 A Q H > S+ 0 0 81 -24,-0.2 4,-1.0 2,-0.1 -1,-0.2 0.963 118.7 40.7 -67.7 -52.1 -8.9 -11.9 3.0 45 169 A L H >X>S+ 0 0 15 -4,-2.0 3,-1.4 2,-0.2 5,-0.8 0.980 115.6 46.8 -57.5 -67.7 -11.0 -12.2 6.2 46 170 A E H ><5S+ 0 0 122 -4,-2.9 3,-2.8 1,-0.3 -3,-0.2 0.913 111.0 51.8 -40.1 -65.3 -11.9 -8.6 6.8 47 171 A K H 3<5S+ 0 0 187 -4,-1.2 -1,-0.3 -5,-0.3 -2,-0.2 0.710 116.1 40.7 -49.0 -28.6 -13.0 -8.0 3.3 48 172 A A H <<5S- 0 0 61 -3,-1.4 -1,-0.3 -4,-1.0 -2,-0.2 0.391 109.4-128.2-101.1 0.9 -15.3 -11.0 3.4 49 173 A G T <<5 + 0 0 49 -3,-2.8 -3,-0.2 -4,-0.7 -2,-0.1 0.966 60.8 140.9 49.4 67.8 -16.4 -10.2 6.9 50 174 A V >>< + 0 0 25 -5,-0.8 3,-2.0 2,-0.1 4,-1.6 0.510 25.0 116.2-112.0 -13.2 -15.6 -13.6 8.4 51 175 A E H 3> S+ 0 0 100 1,-0.3 4,-1.6 2,-0.2 5,-0.1 0.711 80.9 46.9 -24.6 -47.1 -14.2 -12.3 11.7 52 176 A H H 3> S+ 0 0 91 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.882 109.2 51.4 -72.4 -38.8 -17.1 -14.0 13.5 53 177 A Q H <> S+ 0 0 38 -3,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.743 114.1 45.2 -70.4 -22.3 -16.9 -17.3 11.7 54 178 A L H X S+ 0 0 21 -4,-1.6 4,-2.8 2,-0.2 -1,-0.2 0.787 113.5 49.3 -86.1 -32.6 -13.2 -17.5 12.5 55 179 A R H X S+ 0 0 166 -4,-1.6 4,-0.6 -5,-0.4 -2,-0.2 0.790 117.4 42.5 -73.1 -29.5 -13.9 -16.4 16.1 56 180 A R H X S+ 0 0 42 -4,-2.1 4,-3.3 2,-0.2 3,-0.5 0.935 115.6 47.7 -78.0 -54.2 -16.6 -19.1 16.2 57 181 A E H X S+ 0 0 18 -4,-2.2 4,-1.7 1,-0.3 5,-0.3 0.939 116.1 45.0 -50.4 -53.0 -14.4 -21.7 14.4 58 182 A V H < S+ 0 0 19 -4,-2.8 -1,-0.3 1,-0.2 -2,-0.2 0.713 115.8 48.4 -67.1 -22.5 -11.5 -20.9 16.8 59 183 A E H < S+ 0 0 74 -4,-0.6 4,-0.5 -3,-0.5 -2,-0.2 0.926 114.7 39.8 -86.8 -48.1 -13.8 -21.0 19.8 60 184 A I H >X S+ 0 0 8 -4,-3.3 3,-3.3 1,-0.2 4,-2.1 0.984 117.5 44.1 -63.2 -57.5 -15.6 -24.2 19.3 61 185 A Q T 3< S+ 0 0 1 -4,-1.7 11,-0.9 1,-0.3 -1,-0.2 0.649 102.3 79.9 -62.8 -11.0 -12.9 -26.4 18.0 62 186 A S T 34 S+ 0 0 45 -5,-0.3 -1,-0.3 -6,-0.3 -2,-0.2 0.772 108.8 15.5 -69.3 -27.4 -11.2 -24.6 20.9 63 187 A H T <4 S+ 0 0 117 -3,-3.3 -2,-0.2 -4,-0.5 -1,-0.1 0.740 94.0 106.5-113.1 -38.8 -12.9 -27.0 23.4 64 188 A L < - 0 0 8 -4,-2.1 2,-0.4 1,-0.1 8,-0.3 -0.120 45.6-172.5 -56.6 135.4 -14.2 -29.9 21.6 65 189 A R + 0 0 130 6,-0.1 5,-0.1 57,-0.0 -1,-0.1 -0.941 22.2 135.5-129.9 112.4 -12.1 -33.0 22.3 66 190 A H B > -E 69 0B 39 3,-0.6 3,-1.1 -2,-0.4 53,-0.0 -0.967 59.4-118.8-150.1 156.4 -12.8 -36.1 20.4 67 191 A P T 3 S+ 0 0 85 0, 0.0 4,-0.1 0, 0.0 78,-0.1 0.671 117.7 42.5 -65.1 -26.1 -10.6 -38.7 18.7 68 192 A N T 3 S+ 0 0 17 1,-0.1 80,-3.8 47,-0.1 2,-0.6 0.217 97.2 81.9-110.5 9.9 -12.4 -37.9 15.5 69 193 A I B < S-Ef 66 148B 0 -3,-1.1 -3,-0.6 78,-0.3 80,-0.2 -0.890 85.3-123.5-119.9 96.6 -12.5 -34.1 15.8 70 194 A L - 0 0 6 78,-0.7 2,-0.2 -2,-0.6 -2,-0.1 0.007 34.6-115.3 -37.4 135.2 -9.2 -32.5 14.7 71 195 A R - 0 0 69 -4,-0.1 16,-1.9 78,-0.0 2,-0.5 -0.500 16.0-151.6 -85.4 145.4 -7.8 -30.4 17.5 72 196 A L E -D 86 0A 5 -11,-0.9 14,-0.2 -8,-0.3 3,-0.1 -0.953 10.7-173.2-109.4 131.9 -7.2 -26.6 17.6 73 197 A Y E - 0 0 85 12,-3.2 2,-0.3 -2,-0.5 13,-0.1 0.765 49.1 -78.7 -96.2 -29.9 -4.3 -25.7 20.0 74 198 A G E -D 85 0A 20 11,-0.7 11,-1.9 -73,-0.1 -1,-0.4 -0.965 45.6-130.9 157.9-160.0 -4.4 -21.9 20.1 75 199 A Y E -D 84 0A 111 -2,-0.3 -71,-0.5 9,-0.2 2,-0.3 -0.979 12.7-167.9-170.8 177.9 -3.3 -19.1 17.8 76 200 A F E -D 83 0A 7 7,-1.5 7,-3.1 -2,-0.3 2,-0.3 -0.920 11.8-149.8-165.2 175.5 -1.5 -15.8 17.4 77 201 A H E -D 82 0A 96 -2,-0.3 5,-0.2 5,-0.3 -2,-0.0 -0.868 3.5-162.4-166.2 130.8 -1.2 -13.1 14.7 78 202 A D - 0 0 62 3,-1.0 5,-0.0 -2,-0.3 -73,-0.0 0.242 56.7 -57.1 -87.2-145.5 1.3 -10.6 13.5 79 203 A A S S+ 0 0 95 1,-0.2 3,-0.0 3,-0.0 -37,-0.0 0.953 128.9 21.4 -66.8 -54.5 0.8 -7.5 11.4 80 204 A T S S+ 0 0 72 1,-0.1 -38,-1.4 -38,-0.1 -37,-0.4 0.328 121.1 20.6-105.2 10.0 -0.8 -8.9 8.3 81 205 A R E -C 41 0A 57 -40,-0.3 -3,-1.0 -39,-0.1 2,-0.3 -0.996 58.6-120.5-170.1 164.7 -2.3 -12.3 9.3 82 206 A V E -CD 40 77A 13 -42,-2.8 -42,-2.8 -2,-0.3 2,-0.4 -0.850 23.4-150.8-111.1 145.2 -3.6 -14.7 11.9 83 207 A Y E -CD 39 76A 5 -7,-3.1 -7,-1.5 -2,-0.3 2,-0.5 -0.954 2.1-157.8-120.8 136.6 -2.2 -18.2 12.5 84 208 A L E -CD 38 75A 0 -46,-2.2 -46,-2.6 -2,-0.4 2,-1.0 -0.959 12.6-145.2-115.2 118.7 -4.1 -21.2 13.8 85 209 A I E +CD 37 74A 4 -11,-1.9 -12,-3.2 -2,-0.5 -11,-0.7 -0.713 33.0 178.8 -84.6 104.2 -2.0 -24.0 15.5 86 210 A L E -CD 36 72A 13 -50,-3.1 -50,-1.9 -2,-1.0 -14,-0.2 -0.589 35.2 -99.0-107.9 168.7 -3.8 -27.2 14.5 87 211 A E - 0 0 32 -16,-1.9 2,-0.5 -52,-0.2 -52,-0.1 -0.401 43.7-124.3 -71.9 156.9 -3.3 -30.9 15.0 88 212 A Y - 0 0 72 -54,-0.3 -54,-0.0 -53,-0.1 -1,-0.0 -0.945 12.3-150.0-111.6 126.8 -1.6 -32.5 11.9 89 213 A A > - 0 0 10 -2,-0.5 3,-2.1 1,-0.1 51,-0.3 -0.825 7.9-156.4 -99.3 100.3 -3.4 -35.5 10.2 90 214 A P T 3 S+ 0 0 51 0, 0.0 51,-0.2 0, 0.0 -1,-0.1 0.703 85.6 49.8 -41.1 -41.0 -0.6 -37.7 8.7 91 215 A L T 3 S- 0 0 81 49,-2.0 50,-0.1 1,-0.2 2,-0.1 0.374 99.4-136.5 -91.7 5.9 -2.7 -39.3 6.0 92 216 A G < - 0 0 16 -3,-2.1 48,-1.9 48,-0.5 -1,-0.2 -0.391 46.7 -17.4 81.0-154.5 -4.3 -36.3 4.4 93 217 A T B > -G 139 0B 32 46,-0.2 4,-1.0 1,-0.1 46,-0.2 -0.492 42.2-133.6 -94.0 164.7 -7.9 -35.8 3.3 94 218 A V H > S+ 0 0 0 44,-2.2 4,-2.1 41,-0.7 42,-0.2 0.672 107.9 68.6 -80.5 -22.0 -10.6 -38.3 2.7 95 219 A Y H > S+ 0 0 81 40,-1.0 4,-1.9 43,-0.5 -1,-0.2 0.914 101.8 42.1 -63.2 -46.5 -11.2 -36.3 -0.4 96 220 A R H > S+ 0 0 137 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.838 109.2 59.4 -70.0 -33.1 -7.8 -37.4 -1.9 97 221 A E H X S+ 0 0 29 -4,-1.0 4,-2.1 1,-0.2 5,-0.3 0.939 108.7 46.2 -57.7 -43.5 -8.5 -41.0 -0.7 98 222 A L H X S+ 0 0 10 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.883 112.0 47.3 -68.7 -40.8 -11.6 -40.8 -2.9 99 223 A Q H < S+ 0 0 121 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.937 112.4 55.3 -63.5 -41.5 -9.9 -39.3 -5.9 100 224 A K H < S+ 0 0 154 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.860 125.0 18.2 -57.0 -44.2 -7.3 -42.0 -5.3 101 225 A L H < S- 0 0 74 -4,-2.1 2,-1.3 -5,-0.2 -1,-0.2 0.568 91.8-135.9-107.7 -10.7 -9.6 -45.0 -5.4 102 226 A S S < S+ 0 0 70 -4,-2.6 2,-0.3 -5,-0.3 -4,-0.1 -0.375 82.0 12.7 87.9 -56.1 -12.6 -43.4 -7.1 103 227 A K S S- 0 0 96 -2,-1.3 2,-0.3 -6,-0.1 96,-0.2 -0.919 78.1-120.9-143.9 163.0 -15.1 -45.1 -4.7 104 228 A F - 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0 0 11 0, 0.0 3,-1.5 0, 0.0 -9,-0.1 -0.408 35.9-120.3 -67.0 145.0 -22.5 -37.0 -4.6 204 328 A P T 3 S+ 0 0 1 0, 0.0 19,-0.3 0, 0.0 -10,-0.0 0.668 110.7 38.9 -54.8 -22.2 -26.2 -38.0 -4.8 205 329 A F T 3 S+ 0 0 0 -35,-0.3 12,-0.2 17,-0.1 11,-0.2 0.354 78.3 149.5-115.9 7.6 -27.2 -34.6 -6.1 206 330 A E < + 0 0 84 -3,-1.5 2,-0.2 -36,-0.1 -4,-0.0 -0.065 17.2 160.9 -45.2 132.4 -24.3 -33.6 -8.4 207 331 A A - 0 0 29 2,-0.0 3,-0.1 1,-0.0 -1,-0.1 -0.686 48.4-111.1-139.0-168.6 -25.4 -31.3 -11.3 208 332 A N S S+ 0 0 154 -2,-0.2 2,-0.3 1,-0.1 3,-0.1 0.683 95.6 40.7-104.3 -26.3 -23.9 -28.9 -13.7 209 333 A T S > S- 0 0 55 1,-0.1 4,-2.1 -3,-0.0 5,-0.2 -0.848 78.4-121.1-124.5 159.9 -25.3 -25.8 -12.4 210 334 A Y H > S+ 0 0 96 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.923 118.5 47.2 -59.8 -44.3 -26.0 -24.3 -8.9 211 335 A Q H > S+ 0 0 133 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.749 107.7 55.1 -70.6 -27.1 -29.7 -24.1 -9.9 212 336 A E H > S+ 0 0 77 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.919 111.0 44.5 -71.3 -44.6 -29.8 -27.7 -11.2 213 337 A T H X S+ 0 0 9 -4,-2.1 4,-3.6 1,-0.2 -2,-0.2 0.889 109.5 55.8 -64.7 -44.1 -28.4 -29.1 -8.0 214 338 A Y H X S+ 0 0 84 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.816 110.0 46.9 -58.6 -35.3 -30.8 -26.9 -5.9 215 339 A K H X S+ 0 0 107 -4,-1.1 4,-1.6 2,-0.2 -2,-0.2 0.959 113.7 47.2 -71.2 -54.0 -33.7 -28.4 -7.8 216 340 A R H <>S+ 0 0 74 -4,-2.5 5,-2.9 1,-0.2 -2,-0.2 0.879 116.2 45.7 -54.5 -43.6 -32.4 -31.9 -7.4 217 341 A I H ><5S+ 0 0 0 -4,-3.6 3,-1.4 3,-0.2 -1,-0.2 0.955 110.5 50.0 -66.0 -54.3 -31.8 -31.4 -3.7 218 342 A S H 3<5S+ 0 0 27 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.708 117.2 40.8 -61.0 -23.8 -35.1 -29.7 -2.8 219 343 A R T 3<5S- 0 0 151 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.434 110.4-128.8 -99.9 -1.9 -37.1 -32.4 -4.5 220 344 A V T < 5 + 0 0 28 -3,-1.4 2,-0.8 -4,-0.2 -3,-0.2 0.943 40.4 176.8 49.8 59.3 -34.6 -35.0 -3.0 221 345 A E < + 0 0 81 -5,-2.9 2,-0.3 -6,-0.1 -1,-0.2 -0.819 11.6 145.1 -96.8 104.4 -34.0 -36.7 -6.4 222 346 A F - 0 0 43 -2,-0.8 2,-0.3 -17,-0.0 -17,-0.1 -0.999 24.7-166.6-142.8 141.7 -31.4 -39.4 -6.2 223 347 A T - 0 0 113 -2,-0.3 -2,-0.0 -19,-0.3 0, 0.0 -0.844 19.7-122.3-122.1 159.1 -30.9 -42.8 -7.9 224 348 A F - 0 0 42 -2,-0.3 -2,-0.0 4,-0.0 -28,-0.0 -0.868 14.4-127.5-109.9 135.7 -28.6 -45.8 -7.2 225 349 A P > - 0 0 35 0, 0.0 3,-1.4 0, 0.0 -25,-0.0 -0.376 38.5-107.4 -69.0 161.1 -26.0 -47.4 -9.4 226 350 A D T 3 S+ 0 0 157 1,-0.3 -2,-0.0 3,-0.0 0, 0.0 0.827 113.3 62.6 -63.0 -34.9 -26.6 -51.2 -9.6 227 351 A F T 3 S+ 0 0 116 2,-0.1 2,-0.5 -27,-0.0 -1,-0.3 0.536 76.7 103.5 -69.6 -6.9 -23.6 -52.2 -7.4 228 352 A V S < S- 0 0 9 -3,-1.4 2,-0.1 1,-0.1 -4,-0.0 -0.705 73.8-129.1 -80.7 126.2 -25.0 -50.4 -4.3 229 353 A T >> - 0 0 54 -2,-0.5 4,-3.1 1,-0.1 3,-0.8 -0.333 13.6-116.6 -75.5 153.1 -26.5 -53.0 -2.0 230 354 A E H 3> S+ 0 0 169 1,-0.3 4,-3.4 2,-0.2 5,-0.2 0.878 114.4 64.4 -54.4 -37.7 -29.9 -52.8 -0.5 231 355 A G H 3> S+ 0 0 20 1,-0.2 4,-1.4 2,-0.2 27,-0.3 0.887 112.4 31.6 -53.0 -45.1 -28.2 -52.6 2.9 232 356 A A H <> S+ 0 0 0 -3,-0.8 4,-2.9 2,-0.2 5,-0.3 0.874 114.3 59.4 -81.1 -42.6 -26.7 -49.3 2.1 233 357 A R H X S+ 0 0 75 -4,-3.1 4,-1.7 1,-0.2 -2,-0.2 0.958 106.8 51.5 -48.9 -51.2 -29.5 -48.1 -0.2 234 358 A D H >X S+ 0 0 66 -4,-3.4 4,-1.4 -5,-0.2 3,-0.7 0.939 111.1 44.0 -50.9 -58.2 -31.7 -48.5 2.9 235 359 A L H >X S+ 0 0 2 -4,-1.4 4,-1.3 1,-0.2 3,-0.6 0.923 114.5 49.1 -55.9 -48.6 -29.5 -46.4 5.3 236 360 A I H 3X S+ 0 0 0 -4,-2.9 4,-1.6 1,-0.2 -1,-0.2 0.718 109.9 53.3 -63.8 -23.7 -28.9 -43.7 2.7 237 361 A S H << S+ 0 0 49 -4,-1.7 -1,-0.2 -3,-0.7 -2,-0.2 0.728 106.9 51.0 -84.5 -24.7 -32.7 -43.5 2.0 238 362 A R H << S+ 0 0 123 -4,-1.4 3,-0.3 -3,-0.6 -2,-0.2 0.744 114.4 44.3 -81.6 -27.3 -33.5 -43.1 5.7 239 363 A L H < S+ 0 0 2 -4,-1.3 2,-1.6 1,-0.2 -2,-0.2 0.849 102.1 66.8 -83.3 -38.5 -31.0 -40.2 6.0 240 364 A L < + 0 0 6 -4,-1.6 2,-0.4 -5,-0.2 -1,-0.2 -0.392 68.3 140.2 -86.0 60.0 -32.0 -38.5 2.8 241 365 A K - 0 0 71 -2,-1.6 6,-0.1 -3,-0.3 5,-0.1 -0.881 53.1-140.2-102.2 130.4 -35.6 -37.4 4.0 242 366 A H S S+ 0 0 76 -2,-0.4 -67,-0.2 1,-0.1 -1,-0.1 0.843 92.0 68.1 -59.8 -33.4 -36.7 -34.0 3.0 243 367 A N S > S- 0 0 63 1,-0.1 3,-2.6 -69,-0.1 4,-0.4 -0.802 78.8-146.6 -96.8 108.6 -38.3 -33.6 6.4 244 368 A P G > S+ 0 0 32 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.730 92.5 63.3 -35.5 -46.2 -35.6 -33.4 9.3 245 369 A S G 3 S+ 0 0 88 1,-0.3 -2,-0.0 0, 0.0 0, 0.0 0.572 98.8 55.9 -65.2 -11.5 -37.7 -35.2 11.9 246 370 A Q G < S+ 0 0 107 -3,-2.6 -1,-0.3 -5,-0.1 -4,-0.1 0.560 82.5 99.8 -96.9 -13.3 -37.7 -38.4 9.9 247 371 A R S < S- 0 0 4 -3,-1.5 -8,-0.2 -4,-0.4 -58,-0.1 -0.448 83.5-101.6 -70.1 149.3 -34.0 -38.6 9.7 248 372 A P - 0 0 10 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.011 27.7-108.9 -65.3 173.2 -32.6 -41.2 12.2 249 373 A M > - 0 0 102 1,-0.1 4,-0.9 -61,-0.0 3,-0.0 -0.656 38.6-105.9 -95.0 162.4 -30.9 -40.4 15.5 250 374 A L H > S+ 0 0 13 -2,-0.3 4,-1.5 1,-0.2 5,-0.1 0.717 119.6 57.9 -67.1 -18.0 -27.2 -41.1 15.5 251 375 A R H > S+ 0 0 190 2,-0.2 4,-1.6 1,-0.2 3,-0.4 0.960 102.5 52.8 -73.3 -49.3 -27.7 -44.2 17.7 252 376 A E H > S+ 0 0 93 1,-0.3 4,-0.9 2,-0.2 -1,-0.2 0.742 111.0 49.8 -53.6 -26.7 -30.0 -45.8 15.1 253 377 A V H < S+ 0 0 2 -4,-0.9 -1,-0.3 2,-0.2 -2,-0.2 0.832 108.9 48.3 -81.5 -38.2 -27.3 -45.1 12.5 254 378 A L H < S+ 0 0 47 -4,-1.5 -2,-0.2 -3,-0.4 -1,-0.2 0.651 117.2 47.7 -75.2 -14.4 -24.5 -46.7 14.7 255 379 A E H < S+ 0 0 144 -4,-1.6 -2,-0.2 -5,-0.1 -1,-0.2 0.690 79.1 125.6 -96.3 -26.7 -27.1 -49.6 15.0 256 380 A H >X - 0 0 11 -4,-0.9 4,-2.3 -5,-0.2 3,-0.6 -0.063 66.5-127.8 -41.4 130.4 -28.0 -49.9 11.4 257 381 A P H 3> S+ 0 0 93 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.803 109.5 51.5 -48.4 -40.5 -27.5 -53.6 10.3 258 382 A W H 3> S+ 0 0 10 -27,-0.3 4,-1.2 2,-0.2 5,-0.1 0.865 110.9 47.1 -69.4 -38.2 -25.4 -52.5 7.3 259 383 A I H <> S+ 0 0 2 -3,-0.6 4,-1.9 2,-0.2 -1,-0.2 0.875 116.0 44.7 -71.0 -38.8 -23.1 -50.3 9.5 260 384 A T H < S+ 0 0 93 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.819 109.4 57.3 -73.5 -33.3 -22.7 -53.1 12.0 261 385 A A H < S+ 0 0 73 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.817 124.2 19.3 -69.4 -29.4 -22.2 -55.7 9.3 262 386 A N H < S+ 0 0 35 -4,-1.2 2,-0.5 -156,-0.1 -151,-0.2 0.499 92.5 106.5-122.2 -3.0 -19.2 -53.8 7.8 263 387 A S < 0 0 35 -4,-1.9 -155,-0.1 -153,-0.2 -156,-0.1 -0.661 360.0 360.0 -80.9 128.7 -17.9 -51.4 10.4 264 388 A S 0 0 135 -2,-0.5 -1,-0.1 -157,-0.4 -2,-0.0 0.486 360.0 360.0 -87.1 360.0 -14.6 -52.6 11.9