==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 18-FEB-13 4JAI . COMPND 2 MOLECULE: AURORA KINASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR X.JIANG,K.JOSEPHSON,B.HUCK,A.GOUTOPOULOS,S.KARRA . 249 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13682.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 167 67.1 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 . 33 13.3 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 . 15 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 30.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 1 1 1 0 1 1 0 0 1 0 0 1 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 2 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 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 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 1 126 A R 0 0 181 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 162.3 0.1 -21.6 27.1 2 127 A Q - 0 0 159 71,-0.1 2,-0.2 73,-0.0 73,-0.1 -0.841 360.0-164.0-104.7 127.0 1.6 -19.0 24.8 3 128 A W + 0 0 56 -2,-0.5 2,-0.3 71,-0.2 73,-0.2 -0.665 9.5 175.4-111.2 164.9 2.3 -19.8 21.1 4 129 A A > - 0 0 22 -2,-0.2 3,-5.2 1,-0.1 4,-0.3 -0.926 43.5-112.6-171.4 136.3 4.4 -18.1 18.5 5 130 A L G > S+ 0 0 67 1,-0.4 3,-2.3 -2,-0.3 -1,-0.1 0.897 114.2 66.2 -44.9 -44.8 5.4 -18.7 15.0 6 131 A E G 3 S+ 0 0 141 1,-0.3 -1,-0.4 -3,-0.1 -3,-0.0 0.563 88.9 63.7 -58.0 -7.1 8.8 -19.1 16.3 7 132 A D G < S+ 0 0 30 -3,-5.2 21,-3.1 21,-0.1 22,-0.6 0.454 98.8 66.9 -98.4 9.1 8.0 -22.3 18.2 8 133 A F E < -A 27 0A 8 -3,-2.3 2,-0.4 -4,-0.3 19,-0.2 -0.957 67.1-151.4-126.9 132.4 7.2 -24.1 15.1 9 134 A E E -A 26 0A 106 17,-2.8 17,-2.9 -2,-0.4 2,-0.3 -0.864 35.1-129.1 -96.0 145.8 9.4 -25.1 12.1 10 135 A I E -A 25 0A 84 -2,-0.4 15,-0.3 15,-0.2 25,-0.1 -0.812 25.9-171.2-111.1 144.4 7.0 -25.1 9.0 11 136 A G E - 0 0 42 13,-3.6 -1,-0.1 -2,-0.3 14,-0.1 0.430 37.3 -38.1-114.1-130.6 6.7 -28.0 6.6 12 137 A R E - 0 0 137 1,-0.1 12,-1.8 11,-0.0 -1,-0.2 -0.775 63.0 -97.3-107.1 148.8 5.1 -28.6 3.3 13 138 A P E -A 23 0A 78 0, 0.0 10,-0.3 0, 0.0 3,-0.1 -0.332 30.3-179.2 -52.9 141.2 1.8 -27.3 2.2 14 139 A L E - 0 0 62 8,-2.7 2,-0.2 1,-0.4 9,-0.2 0.413 66.5 -16.1-116.3 -6.0 -1.2 -29.5 2.5 15 140 A G E -A 22 0A 33 7,-0.9 7,-1.9 2,-0.0 2,-0.5 -0.778 49.7-129.9 174.6 149.6 -3.8 -27.2 1.0 16 141 A K E -A 21 0A 162 5,-0.2 5,-0.3 -2,-0.2 7,-0.0 -0.963 32.3-173.3-113.8 114.9 -4.7 -23.6 0.1 17 142 A G - 0 0 38 3,-3.6 4,-0.0 -2,-0.5 -2,-0.0 0.044 39.5 -89.0 -87.9-159.7 -8.1 -22.4 1.4 18 143 A K S S+ 0 0 193 1,-0.1 3,-0.1 3,-0.0 25,-0.0 0.860 124.9 24.4 -82.1 -35.4 -10.0 -19.2 0.8 19 144 A F S S- 0 0 54 1,-0.2 21,-0.6 23,-0.0 2,-0.3 0.614 133.4 -38.9-106.1 -17.5 -8.5 -17.0 3.6 20 145 A G - 0 0 5 19,-0.2 -3,-3.6 23,-0.1 2,-0.4 -0.992 62.7 -64.4 178.3-171.0 -5.3 -19.0 3.7 21 146 A N E -A 16 0A 46 17,-0.4 17,-1.8 -5,-0.3 2,-0.4 -0.826 25.7-142.4-105.1 136.4 -3.0 -22.1 3.6 22 147 A V E -AB 15 37A 39 -7,-1.9 -8,-2.7 -2,-0.4 -7,-0.9 -0.790 26.1-174.9 -97.6 139.7 -2.5 -25.2 5.8 23 148 A Y E -AB 13 36A 59 13,-3.0 13,-2.3 -2,-0.4 2,-0.2 -0.841 29.7-110.8-124.4 157.2 0.9 -26.5 6.4 24 149 A L E + B 0 35A 32 -12,-1.8 -13,-3.6 -2,-0.3 2,-0.3 -0.585 49.8 165.1 -79.5 155.4 2.7 -29.3 8.0 25 150 A A E -AB 10 34A 3 9,-1.6 9,-4.2 -15,-0.3 2,-0.4 -0.985 28.7-143.1-171.5 156.8 4.7 -28.2 11.1 26 151 A R E -AB 9 33A 86 -17,-2.9 -17,-2.8 -2,-0.3 2,-0.7 -0.964 25.0-118.4-132.9 142.6 6.5 -29.2 14.1 27 152 A E E >> -AB 8 32A 11 5,-1.9 4,-2.6 -2,-0.4 5,-0.5 -0.694 21.6-143.3 -74.9 115.7 6.8 -27.7 17.5 28 153 A K T 45S+ 0 0 113 -21,-3.1 -1,-0.2 -2,-0.7 -20,-0.1 0.865 95.1 55.4 -48.5 -37.6 10.4 -27.0 17.9 29 154 A Q T 45S+ 0 0 140 -22,-0.6 -1,-0.2 1,-0.2 -21,-0.1 0.837 125.3 11.7 -73.1 -38.9 10.1 -28.0 21.6 30 155 A S T 45S- 0 0 72 -3,-0.5 -1,-0.2 2,-0.1 -2,-0.2 0.565 94.0-121.3-109.3 -14.4 8.7 -31.5 21.5 31 156 A K T <5 + 0 0 122 -4,-2.6 2,-0.4 1,-0.3 -3,-0.2 0.847 52.1 171.2 81.3 30.6 9.1 -32.2 17.9 32 157 A F E < -B 27 0A 105 -5,-0.5 -5,-1.9 1,-0.0 2,-0.4 -0.748 26.9-136.9 -87.7 128.4 5.4 -32.7 17.8 33 158 A I E +B 26 0A 76 -2,-0.4 54,-0.4 -7,-0.2 2,-0.3 -0.655 42.8 129.5 -88.3 132.0 4.0 -33.0 14.3 34 159 A L E -B 25 0A 7 -9,-4.2 -9,-1.6 -2,-0.4 2,-0.3 -0.967 50.5 -83.5-158.0-175.3 0.9 -31.2 13.5 35 160 A A E -BC 24 85A 8 50,-2.4 50,-4.2 -2,-0.3 2,-0.4 -0.770 25.3-160.0 -96.8 141.2 -0.8 -28.9 11.2 36 161 A L E -BC 23 84A 3 -13,-2.3 -13,-3.0 -2,-0.3 2,-0.4 -0.878 5.0-160.1-114.7 143.6 -0.8 -25.2 11.0 37 162 A K E -BC 22 83A 32 46,-1.1 46,-2.7 -2,-0.4 2,-0.5 -0.976 9.1-151.6-133.5 129.9 -3.5 -23.2 9.3 38 163 A V E + C 0 82A 16 -17,-1.8 -17,-0.4 -2,-0.4 2,-0.3 -0.913 14.4 178.6-119.4 124.0 -2.9 -19.6 8.2 39 164 A L E - C 0 81A 10 42,-2.7 42,-0.8 -2,-0.5 2,-0.8 -0.745 26.5-129.9-115.7 157.7 -5.4 -16.8 7.9 40 165 A F E > - C 0 80A 71 -21,-0.6 4,-1.6 -2,-0.3 40,-0.3 -0.901 3.5-155.2-110.8 111.2 -5.2 -13.3 7.0 41 166 A K H >> S+ 0 0 60 -2,-0.8 3,-3.0 38,-0.5 4,-1.6 0.962 99.8 63.3 -38.2 -63.2 -7.0 -11.0 9.4 42 167 A A H >> S+ 0 0 48 37,-0.7 3,-3.1 1,-0.3 4,-0.6 0.721 107.4 34.2 -20.4 -97.7 -7.0 -8.9 6.3 43 168 A Q H 34 S+ 0 0 75 1,-0.3 -1,-0.3 2,-0.2 -2,-0.2 0.557 113.2 64.3 -51.7 -5.0 -9.3 -11.3 4.1 44 169 A L H <<>S+ 0 0 9 -3,-3.0 5,-1.3 -4,-1.6 6,-0.4 0.902 101.8 47.2 -81.6 -43.0 -11.1 -12.3 7.1 45 170 A E H X<5S+ 0 0 129 -3,-3.1 3,-9.7 -4,-1.6 -2,-0.2 0.999 107.4 54.0 -56.6 -76.0 -12.4 -8.8 7.6 46 171 A K T 3<5S+ 0 0 155 -4,-0.6 -1,-0.2 1,-0.4 -2,-0.1 0.530 116.1 40.2 -48.0 -7.3 -13.5 -8.2 4.1 47 172 A A T 3 5S- 0 0 49 -3,-0.2 -1,-0.4 -4,-0.1 -2,-0.2 0.244 107.2-140.0-118.1 9.1 -15.5 -11.3 4.2 48 173 A G T < 5 + 0 0 33 -3,-9.7 -3,-0.3 1,-0.1 -2,-0.1 0.874 58.3 133.9 27.6 87.4 -16.4 -10.2 7.7 49 174 A V >>< + 0 0 29 -5,-1.3 3,-2.1 2,-0.1 4,-2.0 0.469 30.0 102.9-135.9 -6.7 -16.2 -13.7 9.0 50 175 A E H 3> S+ 0 0 34 -6,-0.4 4,-1.1 1,-0.3 5,-0.2 0.748 83.8 56.8 -55.1 -29.4 -14.1 -13.0 12.2 51 176 A H H 3> S+ 0 0 126 2,-0.2 4,-1.1 1,-0.2 -1,-0.3 0.908 104.6 49.9 -62.2 -43.1 -17.4 -13.4 13.9 52 177 A Q H <> S+ 0 0 94 -3,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.872 116.5 45.9 -70.1 -34.8 -17.8 -17.0 12.3 53 178 A L H X S+ 0 0 41 -4,-2.0 4,-1.5 2,-0.2 5,-0.2 0.957 102.1 53.6 -62.4 -94.8 -14.4 -17.8 13.5 54 179 A R H X S+ 0 0 154 -4,-1.1 4,-1.4 1,-0.2 -1,-0.2 0.636 114.8 50.1 -22.5 -32.8 -13.9 -16.7 17.0 55 180 A R H X S+ 0 0 179 -4,-1.1 4,-1.5 -5,-0.2 3,-0.3 0.981 111.7 41.1 -69.0 -74.9 -17.0 -18.7 17.6 56 181 A E H X S+ 0 0 58 -4,-1.8 4,-3.4 1,-0.3 5,-0.2 0.824 113.1 57.8 -48.9 -38.3 -16.1 -22.1 16.0 57 182 A V H X S+ 0 0 15 -4,-1.5 4,-3.5 2,-0.2 -1,-0.3 0.979 108.9 44.1 -52.5 -65.0 -12.7 -21.8 17.4 58 183 A E H X S+ 0 0 112 -4,-1.4 4,-1.4 -3,-0.3 -2,-0.2 0.957 115.4 47.9 -33.1 -80.1 -14.0 -21.6 20.9 59 184 A I H >X S+ 0 0 62 -4,-1.5 3,-2.7 2,-0.2 4,-1.1 0.876 115.7 44.3 -25.5 -75.3 -16.4 -24.4 20.2 60 185 A Q H >< S+ 0 0 24 -4,-3.4 3,-2.0 1,-0.3 -2,-0.2 0.897 102.4 65.3 -44.7 -65.6 -13.8 -26.5 18.7 61 186 A S H 3< S+ 0 0 45 -4,-3.5 -1,-0.3 1,-0.3 -2,-0.2 0.669 107.1 45.7 -27.0 -36.7 -11.2 -25.7 21.4 62 187 A H H << S+ 0 0 132 -3,-2.7 -1,-0.3 -4,-1.4 -2,-0.2 0.876 91.1 93.5 -79.9 -38.5 -13.6 -27.5 23.7 63 188 A L << - 0 0 8 -3,-2.0 2,-0.4 -4,-1.1 8,-0.3 -0.153 47.3-175.2 -66.1 141.7 -14.5 -30.6 21.9 64 189 A R + 0 0 170 6,-0.1 5,-0.1 3,-0.0 3,-0.0 -0.845 22.1 133.1-140.3 115.1 -12.7 -33.8 22.4 65 190 A H > - 0 0 44 3,-0.4 3,-1.8 -2,-0.4 5,-0.1 -0.969 55.2-124.5-156.4 142.0 -13.4 -36.9 20.3 66 191 A P T 3 S+ 0 0 83 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.728 111.5 49.0 -55.1 -36.1 -11.2 -39.4 18.5 67 192 A N T 3 S+ 0 0 16 47,-0.1 80,-1.2 79,-0.1 2,-0.4 0.287 98.7 73.5 -94.4 13.2 -13.1 -38.8 15.4 68 193 A I B < S-f 147 0B 6 -3,-1.8 -3,-0.4 78,-0.3 2,-0.2 -0.968 89.7-107.7-123.8 132.8 -13.1 -35.2 15.3 69 194 A L - 0 0 13 78,-2.1 2,-0.1 -2,-0.4 -2,-0.1 -0.268 37.5-122.9 -67.1 132.1 -10.1 -33.3 14.5 70 195 A R - 0 0 54 -2,-0.2 16,-2.3 -4,-0.1 2,-0.8 -0.230 11.3-152.5 -74.4 138.5 -8.5 -31.5 17.3 71 196 A L B +D 85 0A 8 -8,-0.3 14,-0.2 14,-0.2 -1,-0.1 -0.839 18.1 175.1-112.0 114.4 -7.8 -27.9 17.7 72 197 A Y - 0 0 94 12,-1.6 -1,-0.2 -2,-0.8 2,-0.1 0.999 54.6 -19.2 -80.7 -74.4 -4.9 -27.5 19.9 73 198 A G - 0 0 14 11,-0.3 2,-0.2 2,-0.0 11,-0.1 -0.391 47.2-154.6-123.1-170.1 -4.0 -23.8 20.0 74 199 A Y + 0 0 155 9,-0.2 2,-0.3 -2,-0.1 -71,-0.2 -0.782 18.4 167.2-171.2 139.8 -4.5 -20.5 18.1 75 200 A F E -E 82 0A 12 7,-1.5 7,-3.2 -2,-0.2 2,-0.3 -0.882 13.0-156.6-156.3 172.0 -2.3 -17.5 18.1 76 201 A H E -E 81 0A 126 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.930 8.4-177.5-155.2 164.9 -2.0 -14.3 16.0 77 202 A D - 0 0 39 3,-1.7 5,-0.0 -2,-0.3 -73,-0.0 -0.712 57.9 -38.0-145.6-159.8 0.4 -11.7 15.0 78 203 A A S S- 0 0 83 -2,-0.2 3,-0.0 1,-0.2 -2,-0.0 0.864 127.4 -8.1 -27.1 -61.5 0.5 -8.5 12.9 79 204 A T S S+ 0 0 76 1,-0.1 -37,-0.7 -38,-0.1 -38,-0.5 0.373 118.2 49.6-147.7 3.9 -1.7 -9.6 10.2 80 205 A R E -C 40 0A 78 -40,-0.3 -3,-1.7 -39,-0.2 2,-0.4 -0.960 63.8-126.2-142.7 160.4 -2.8 -13.2 10.1 81 206 A V E -CE 39 76A 18 -42,-0.8 -42,-2.7 -2,-0.3 2,-0.5 -0.818 20.3-145.0-102.3 146.5 -4.2 -15.7 12.5 82 207 A Y E -CE 38 75A 6 -7,-3.2 -7,-1.5 -2,-0.4 2,-0.6 -0.938 8.8-165.8-110.2 133.1 -2.7 -19.1 13.2 83 208 A L E -C 37 0A 21 -46,-2.7 -46,-1.1 -2,-0.5 2,-0.4 -0.851 7.8-153.9-120.7 114.2 -4.5 -22.2 13.9 84 209 A I E +C 36 0A 3 -2,-0.6 -12,-1.6 -48,-0.2 2,-0.4 -0.481 26.0 173.5 -77.8 125.6 -2.7 -25.2 15.4 85 210 A L E -CD 35 71A 30 -50,-4.2 -50,-2.4 -2,-0.4 -14,-0.2 -0.950 38.6 -90.4-138.5 153.5 -4.3 -28.4 14.6 86 211 A E - 0 0 37 -16,-2.3 2,-0.3 -2,-0.4 -52,-0.1 -0.129 48.0-124.0 -31.6 141.0 -4.0 -32.2 14.8 87 212 A Y - 0 0 63 -54,-0.4 -17,-0.1 -53,-0.1 -1,-0.1 -0.759 15.8-156.4-100.7 141.4 -2.3 -33.5 11.6 88 213 A A > - 0 0 11 -2,-0.3 3,-1.6 1,-0.1 51,-0.3 -0.875 7.1-168.6-116.6 88.9 -4.2 -36.2 9.7 89 214 A P T 3 S+ 0 0 50 0, 0.0 51,-0.2 0, 0.0 -1,-0.1 0.626 79.5 57.4 -39.3 -34.8 -1.6 -38.1 7.8 90 215 A L T 3 S- 0 0 86 49,-2.2 50,-0.2 1,-0.3 2,-0.1 0.514 98.1-141.9 -92.3 -1.0 -3.9 -39.9 5.5 91 216 A G E < -H 139 0C 29 -3,-1.6 48,-2.9 48,-0.5 -1,-0.3 -0.377 39.5 -22.6 79.4-144.0 -5.5 -36.8 4.0 92 217 A T E > -H 138 0C 42 46,-0.3 4,-1.9 -2,-0.1 3,-0.4 -0.667 42.1-128.3-112.7 153.0 -9.2 -36.3 3.0 93 218 A V H > S+ 0 0 0 44,-3.0 4,-2.6 41,-0.5 42,-0.2 0.780 107.5 69.0 -65.2 -29.4 -11.9 -38.6 2.2 94 219 A Y H > S+ 0 0 99 40,-1.2 4,-1.6 43,-0.5 -1,-0.2 0.944 103.2 39.6 -52.6 -51.5 -12.4 -36.6 -0.8 95 220 A R H > S+ 0 0 198 -3,-0.4 4,-2.7 2,-0.2 3,-0.3 0.920 111.3 59.0 -64.9 -41.4 -9.1 -37.7 -2.4 96 221 A E H X S+ 0 0 37 -4,-1.9 4,-2.5 1,-0.3 6,-0.2 0.966 110.3 44.5 -51.8 -46.2 -9.7 -41.2 -1.2 97 222 A L H < S+ 0 0 3 -4,-2.6 4,-0.5 1,-0.2 -1,-0.3 0.858 109.7 52.2 -59.1 -41.8 -12.9 -41.0 -3.2 98 223 A Q H < S+ 0 0 109 -4,-1.6 3,-0.4 -3,-0.3 -1,-0.2 0.913 113.7 48.0 -65.4 -39.0 -11.4 -39.5 -6.3 99 224 A K H < S+ 0 0 148 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.960 124.7 25.0 -70.5 -56.5 -8.9 -42.2 -6.2 100 225 A L S < S- 0 0 61 -4,-2.5 2,-2.6 -5,-0.2 -1,-0.2 0.261 90.4-147.0 -87.5 11.9 -11.1 -45.3 -5.7 101 226 A S S S+ 0 0 82 -4,-0.5 2,-0.3 -3,-0.4 -4,-0.1 0.388 74.5 24.2 39.7 -9.8 -14.0 -43.6 -7.3 102 227 A K S S- 0 0 95 -2,-2.6 2,-0.3 -6,-0.2 81,-0.2 -0.976 74.8-126.8-171.3 148.1 -16.2 -45.5 -5.0 103 228 A F - 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0 0 66 -2,-0.2 3,-1.8 0, 0.0 4,-0.2 -0.631 60.3 -58.9-129.4-147.0 -32.9 -29.0 14.0 168 308 A E T >> S+ 0 0 85 1,-0.3 4,-0.8 -2,-0.2 3,-0.8 0.589 118.4 80.3 -81.2 -3.9 -30.4 -31.8 14.5 169 309 A K H 3> S+ 0 0 37 1,-0.2 4,-1.3 2,-0.2 3,-0.4 0.823 76.5 77.3 -56.6 -21.6 -32.3 -34.1 12.4 170 310 A V H <> S+ 0 0 3 -3,-1.8 4,-1.9 1,-0.2 3,-0.5 0.906 88.3 59.1 -50.8 -27.5 -30.4 -32.1 9.6 171 311 A D H <> S+ 0 0 1 -3,-0.8 4,-1.9 1,-0.3 -1,-0.2 0.900 97.0 58.8 -80.3 -36.1 -27.5 -34.2 10.6 172 312 A L H X S+ 0 0 5 -4,-0.8 4,-1.6 -3,-0.4 -1,-0.3 0.880 104.9 50.4 -59.0 -37.6 -29.4 -37.3 9.8 173 313 A W H >X S+ 0 0 0 -4,-1.3 4,-2.3 -3,-0.5 3,-0.8 0.991 107.6 51.0 -67.2 -60.1 -29.9 -36.1 6.2 174 314 A S H 3X S+ 0 0 8 -4,-1.9 4,-2.2 1,-0.3 5,-0.3 0.879 105.8 58.4 -34.1 -47.5 -26.3 -35.3 5.5 175 315 A L H 3X S+ 0 0 0 -4,-1.9 4,-3.2 1,-0.2 -1,-0.3 0.940 104.7 49.2 -66.2 -36.7 -25.6 -38.7 6.8 176 316 A G H - 0 0 6 0, 0.0 3,-1.9 0, 0.0 -9,-0.1 -0.523 36.4-117.3 -90.0 156.1 -23.9 -37.4 -4.3 188 328 A P T 3 S+ 0 0 2 0, 0.0 19,-0.2 0, 0.0 -10,-0.0 0.491 108.5 40.3 -70.3 -2.7 -27.4 -38.4 -4.8 189 329 A F T 3 S+ 0 0 0 17,-0.1 11,-0.2 -12,-0.1 12,-0.1 0.378 77.6 145.1-126.9 11.4 -28.7 -34.9 -5.9 190 330 A E < + 0 0 80 -3,-1.9 2,-0.3 10,-0.1 3,-0.0 0.068 18.0 154.6 -35.7 162.2 -25.9 -33.7 -8.1 191 331 A A - 0 0 32 1,-0.0 -37,-0.1 9,-0.0 -2,-0.1 -0.884 49.7-102.6 169.9 166.2 -27.0 -31.8 -10.9 192 332 A N S S+ 0 0 145 -2,-0.3 2,-0.3 2,-0.0 -2,-0.1 0.704 96.2 34.9 -89.3 -30.0 -25.7 -29.1 -13.2 193 333 A T S > S- 0 0 55 1,-0.1 4,-0.6 -3,-0.0 3,-0.5 -0.802 80.5-118.7-121.0 175.0 -27.2 -26.0 -12.1 194 334 A Y H > S+ 0 0 116 -2,-0.3 4,-2.1 1,-0.2 -1,-0.1 0.756 112.7 58.2 -85.5 -21.6 -27.9 -25.0 -8.6 195 335 A Q H > S+ 0 0 136 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.615 99.3 56.0 -85.2 -11.4 -31.6 -24.7 -9.4 196 336 A E H > S+ 0 0 83 -3,-0.5 4,-2.9 2,-0.2 -1,-0.2 0.723 109.5 52.0 -77.3 -26.9 -31.9 -28.4 -10.6 197 337 A T H X S+ 0 0 3 -4,-0.6 4,-2.0 2,-0.2 5,-0.3 0.888 103.7 51.5 -85.2 -42.2 -30.5 -29.2 -7.2 198 338 A Y H >X S+ 0 0 91 -4,-2.1 4,-2.2 2,-0.2 3,-1.2 0.994 114.5 46.2 -41.2 -68.3 -32.9 -27.2 -5.3 199 339 A K H 3X S+ 0 0 111 -4,-1.3 4,-2.2 1,-0.3 5,-0.3 0.876 111.1 51.8 -47.0 -54.8 -35.6 -29.0 -7.3 200 340 A R H 3<>S+ 0 0 60 -4,-2.9 5,-3.3 1,-0.2 -1,-0.3 0.780 111.9 46.9 -55.8 -35.6 -34.0 -32.5 -6.8 201 341 A I H X<5S+ 0 0 0 -4,-2.0 3,-1.5 -3,-1.2 -1,-0.2 0.942 106.5 52.9 -78.2 -51.3 -33.8 -32.0 -3.2 202 342 A S H 3<5S+ 0 0 24 -4,-2.2 -2,-0.2 -5,-0.3 -1,-0.1 0.922 119.5 37.9 -49.4 -45.0 -37.3 -30.7 -2.4 203 343 A R T 3<5S- 0 0 149 -4,-2.2 -1,-0.3 -5,-0.3 3,-0.2 0.345 104.5-135.8 -83.7 8.3 -38.8 -33.7 -4.2 204 344 A V T < 5 + 0 0 30 -3,-1.5 2,-1.0 -5,-0.3 -3,-0.2 0.945 39.1 177.4 44.1 55.9 -36.0 -35.8 -2.8 205 345 A E < + 0 0 77 -5,-3.3 2,-0.3 -6,-0.1 -1,-0.2 -0.777 12.9 131.9-100.1 104.8 -35.8 -37.2 -6.1 206 346 A F - 0 0 41 -2,-1.0 2,-0.3 -3,-0.2 -17,-0.1 -0.885 34.5-149.2-137.4 176.0 -33.0 -39.7 -6.5 207 347 A T - 0 0 106 -2,-0.3 -2,-0.0 -19,-0.2 0, 0.0 -0.966 14.5-127.4-147.9 142.3 -32.2 -43.2 -7.8 208 348 A F - 0 0 33 -2,-0.3 2,-0.1 4,-0.1 4,-0.0 -0.530 24.4-120.1 -80.4 144.7 -29.9 -46.2 -6.9 209 349 A P > - 0 0 37 0, 0.0 3,-1.0 0, 0.0 -1,-0.1 -0.500 34.3-110.6 -72.6 159.8 -27.6 -47.8 -9.3 210 350 A D T 3 S+ 0 0 156 1,-0.3 2,-0.1 -2,-0.1 -2,-0.1 0.713 110.9 72.4 -79.2 -10.1 -28.5 -51.4 -9.6 211 351 A F T 3 S+ 0 0 112 2,-0.1 2,-0.6 -27,-0.0 -1,-0.3 0.137 74.3 101.1 -79.7 30.1 -25.2 -52.3 -7.8 212 352 A V S < S- 0 0 12 -3,-1.0 5,-0.1 -2,-0.1 -4,-0.1 -0.890 72.3-122.6-122.6 119.4 -26.4 -51.1 -4.4 213 353 A T > - 0 0 50 -2,-0.6 4,-2.5 1,-0.1 5,-0.2 0.061 18.3-116.9 -57.8 156.3 -27.6 -53.6 -1.9 214 354 A E H > S+ 0 0 170 2,-0.2 4,-3.5 1,-0.2 5,-0.2 0.865 113.4 61.8 -51.1 -40.5 -31.0 -53.5 -0.2 215 355 A G H > S+ 0 0 22 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.946 109.2 41.7 -54.8 -48.0 -29.2 -53.0 3.2 216 356 A A H > S+ 0 0 0 1,-0.2 4,-3.2 2,-0.2 -1,-0.3 0.860 113.1 50.7 -71.4 -41.0 -27.9 -49.8 1.9 217 357 A R H X S+ 0 0 72 -4,-2.5 4,-1.4 1,-0.2 -1,-0.2 0.822 110.0 52.7 -73.0 -29.4 -31.0 -48.7 0.1 218 358 A D H X S+ 0 0 65 -4,-3.5 4,-2.2 -5,-0.2 -2,-0.2 0.957 114.7 39.8 -59.4 -54.9 -33.0 -49.3 3.2 219 359 A L H X S+ 0 0 2 -4,-2.6 4,-2.3 1,-0.3 3,-0.5 0.976 115.2 51.4 -62.2 -50.1 -30.7 -47.2 5.3 220 360 A I H X S+ 0 0 2 -4,-3.2 4,-1.5 1,-0.3 -1,-0.3 0.910 108.5 52.7 -58.3 -33.8 -30.2 -44.6 2.9 221 361 A S H < S+ 0 0 45 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.880 104.7 52.5 -76.0 -29.6 -33.8 -44.2 2.4 222 362 A R H >< S+ 0 0 125 -4,-2.2 3,-0.8 -3,-0.5 -1,-0.2 0.945 110.6 48.9 -74.7 -32.5 -34.7 -43.8 5.9 223 363 A L H 3< S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -47,-0.2 0.816 105.5 57.5 -69.7 -27.0 -32.2 -41.0 6.3 224 364 A L T 3< S+ 0 0 4 -4,-1.5 2,-0.3 -5,-0.2 -1,-0.2 -0.160 75.0 134.1 -98.2 30.9 -33.2 -39.1 3.1 225 365 A K < - 0 0 100 -3,-0.8 6,-0.2 -2,-0.1 -21,-0.1 -0.701 56.8-134.4 -88.6 145.0 -36.8 -38.5 4.1 226 366 A H S S+ 0 0 67 -2,-0.3 -67,-0.2 1,-0.1 -1,-0.1 0.838 90.7 74.0 -66.7 -38.3 -38.4 -35.1 3.7 227 367 A N S >> S- 0 0 66 1,-0.2 3,-1.9 -69,-0.1 4,-0.9 -0.767 74.5-152.8 -86.2 109.0 -40.1 -35.0 7.0 228 368 A P G >4 S+ 0 0 19 0, 0.0 3,-1.1 0, 0.0 -1,-0.2 0.860 93.3 61.0 -45.1 -46.3 -37.3 -34.5 9.4 229 369 A S G 34 S+ 0 0 69 1,-0.3 -2,-0.1 -3,-0.1 -3,-0.0 0.802 96.1 58.4 -60.1 -32.8 -39.3 -36.3 12.0 230 370 A Q G <4 S+ 0 0 111 -3,-1.9 -1,-0.3 -5,-0.0 -4,-0.1 0.900 84.1 95.9 -68.4 -31.5 -39.5 -39.5 10.1 231 371 A R S << S- 0 0 3 -3,-1.1 -8,-0.1 -4,-0.9 -59,-0.1 -0.244 77.0-113.0 -62.6 148.2 -35.8 -40.0 9.9 232 372 A P - 0 0 16 0, 0.0 2,-0.3 0, 0.0 -60,-0.1 0.309 27.4-112.7 -53.5-171.7 -34.1 -42.3 12.5 233 373 A M > - 0 0 73 -61,-0.0 4,-2.7 1,-0.0 5,-0.2 -0.826 31.7 -95.9-127.9 176.7 -31.7 -41.3 15.1 234 374 A L H > S+ 0 0 15 1,-0.3 4,-4.4 -2,-0.3 5,-0.4 0.907 119.5 48.5 -62.1 -50.6 -28.2 -42.0 15.5 235 375 A R H > S+ 0 0 152 1,-0.3 4,-2.8 2,-0.3 -1,-0.3 0.901 113.3 54.3 -70.7 -27.0 -28.2 -44.9 17.8 236 376 A E H > S+ 0 0 82 2,-0.2 4,-0.8 1,-0.2 -1,-0.3 0.972 109.6 45.6 -55.5 -58.2 -30.8 -46.3 15.5 237 377 A V H >< S+ 0 0 2 -4,-2.7 3,-2.1 2,-0.2 -2,-0.3 0.954 113.4 48.4 -47.5 -55.5 -28.5 -45.8 12.6 238 378 A L H 3< S+ 0 0 36 -4,-4.4 -1,-0.2 1,-0.3 -2,-0.2 0.957 113.8 49.8 -54.6 -36.6 -25.7 -47.3 14.5 239 379 A E H 3< S+ 0 0 149 -4,-2.8 -1,-0.3 -5,-0.4 -2,-0.2 0.555 83.8 116.0 -82.5 -1.6 -28.2 -50.1 15.3 240 380 A H S+ 0 0 81 0, 0.0 4,-3.1 0, 0.0 5,-0.3 0.830 101.9 63.8 -83.1 -40.2 -28.2 -54.1 10.3 242 382 A W H 4 S+ 0 0 14 1,-0.3 4,-0.4 -27,-0.2 5,-0.1 0.928 111.1 42.6 -50.0 -44.8 -26.7 -53.1 7.2 243 383 A I H >> S+ 0 0 5 -6,-0.2 4,-3.2 2,-0.2 3,-0.6 0.812 113.1 48.3 -59.0 -48.2 -24.2 -51.4 9.4 244 384 A T H 3< S+ 0 0 89 -4,-0.9 -2,-0.2 1,-0.2 -1,-0.1 0.982 109.1 55.5 -72.5 -46.1 -23.7 -54.0 12.0 245 385 A A T 3< S+ 0 0 82 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.709 126.2 18.6 -49.9 -22.9 -23.2 -56.5 9.2 246 386 A N T <4 S+ 0 0 40 -3,-0.6 2,-1.2 -4,-0.4 -136,-0.2 0.584 85.5 113.7-124.4 -29.3 -20.4 -54.5 7.6 247 387 A S < - 0 0 19 -4,-3.2 2,-0.4 -138,-0.2 -140,-0.1 -0.355 55.3-150.8 -63.5 97.6 -19.0 -52.1 10.1 248 388 A S + 0 0 54 -2,-1.2 -1,-0.1 -142,-0.4 -2,-0.1 -0.631 25.4 177.0 -59.8 123.8 -15.5 -53.3 10.7 249 389 A K 0 0 158 -2,-0.4 -1,-0.1 -5,-0.1 -2,-0.1 -0.675 360.0 360.0-140.5 85.1 -15.2 -52.0 14.3 250 390 A P 0 0 166 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.231 360.0 360.0 -50.7 360.0 -11.9 -52.9 16.0