==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/LIGASE INHIBITOR 30-MAR-12 4EG7 . COMPND 2 MOLECULE: METHIONYL-TRNA SYNTHETASE, PUTATIVE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA BRUCEI BRUCEI; . AUTHOR C.Y.KOH,J.E.KIM,S.SHIBATA,E.FAN,C.L.M.J.VERLINDE,W.G.J.HOL . 1068 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44320.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 738 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 90 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 38 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 101 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 397 37.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 37 3.5 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 0 3 3 2 2 5 8 1 0 2 0 0 2 0 2 1 1 0 6 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 6 0 4 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 PARALLEL BRIDGES PER LADDER . 7 3 7 0 2 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 6 2 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 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 1 238 A V 0 0 193 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 101.8 5.1 10.2 -41.1 2 239 A E + 0 0 146 3,-0.0 2,-0.2 1,-0.0 267,-0.0 -0.686 360.0 141.1 -96.6 130.0 2.2 11.0 -43.5 3 240 A K - 0 0 42 -2,-0.4 2,-0.6 39,-0.1 39,-0.3 -0.638 59.7 -63.1-141.2-170.9 1.4 8.9 -46.6 4 241 A V - 0 0 15 265,-2.9 2,-0.5 -2,-0.2 39,-0.2 -0.826 53.4-119.4 -86.7 125.4 -1.7 7.7 -48.4 5 242 A F E -a 43 0A 26 37,-2.5 39,-2.5 -2,-0.6 2,-0.6 -0.573 34.2-158.0 -64.3 116.9 -3.7 5.4 -46.2 6 243 A F E +a 44 0A 0 -2,-0.5 268,-2.6 266,-0.3 269,-1.7 -0.908 17.8 171.3-110.3 114.2 -3.6 2.2 -48.2 7 244 A V E -ab 45 275A 0 37,-1.8 39,-2.1 -2,-0.6 2,-0.3 -0.977 8.7-172.0-125.8 139.1 -6.3 -0.5 -47.6 8 245 A T E -ab 46 276A 0 267,-2.1 269,-2.5 -2,-0.4 39,-0.2 -0.853 17.6-152.1-128.8 157.5 -6.9 -3.6 -49.6 9 246 A S E - 0 0 0 37,-1.8 269,-0.1 -2,-0.3 2,-0.1 -0.708 45.6 -87.0-107.8 173.3 -9.3 -6.4 -50.1 10 247 A P E - 0 0 5 0, 0.0 38,-0.7 0, 0.0 2,-0.5 -0.480 39.2-117.4 -72.2 154.6 -8.2 -9.8 -51.4 11 248 A I E -a 48 0A 0 36,-0.2 38,-0.3 -2,-0.1 2,-0.3 -0.863 40.3-130.5 -91.2 130.9 -8.3 -10.2 -55.2 12 249 A Y E -a 49 0A 5 36,-2.4 38,-1.9 -2,-0.5 66,-0.1 -0.634 9.0-110.5 -97.4 138.3 -10.9 -12.9 -55.8 13 250 A Y E -a 50 0A 10 -2,-0.3 3,-0.4 36,-0.2 38,-0.2 -0.339 21.5-145.6 -55.7 143.3 -10.7 -16.1 -58.0 14 251 A V + 0 0 0 36,-0.9 60,-0.1 1,-0.2 -1,-0.1 0.033 66.0 113.9-106.5 23.5 -12.9 -15.7 -61.0 15 252 A N S S+ 0 0 56 2,-0.1 2,-0.3 59,-0.0 -1,-0.2 0.791 85.8 9.6 -61.1 -30.6 -13.9 -19.5 -61.1 16 253 A A S S- 0 0 49 -3,-0.4 3,-0.1 1,-0.1 -1,-0.0 -0.900 96.5 -67.8-147.6 171.6 -17.5 -18.6 -60.3 17 254 A A - 0 0 53 -2,-0.3 2,-0.1 1,-0.1 -1,-0.1 -0.194 62.5 -91.5 -62.6 154.5 -19.9 -15.8 -59.9 18 255 A P + 0 0 16 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.408 52.5 172.9 -71.1 147.4 -19.4 -13.3 -57.0 19 256 A H > - 0 0 94 -2,-0.1 4,-2.0 -3,-0.1 3,-0.4 -0.676 48.1 -63.6-141.7-170.8 -21.2 -14.1 -53.7 20 257 A I H > S+ 0 0 9 306,-0.4 4,-3.1 1,-0.2 5,-0.2 0.902 121.5 59.9 -54.6 -47.8 -21.5 -13.0 -50.1 21 258 A G H > S+ 0 0 26 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.909 110.3 41.0 -46.8 -51.9 -17.9 -13.8 -49.1 22 259 A H H > S+ 0 0 21 -3,-0.4 4,-2.4 2,-0.2 5,-0.3 0.929 114.3 52.0 -65.4 -47.3 -16.4 -11.4 -51.7 23 260 A V H X S+ 0 0 3 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.910 110.9 49.2 -53.5 -47.1 -19.0 -8.7 -51.0 24 261 A Y H X S+ 0 0 3 -4,-3.1 4,-2.6 2,-0.2 5,-0.2 0.970 110.4 48.4 -56.7 -58.3 -18.3 -8.9 -47.3 25 262 A S H X S+ 0 0 8 -4,-2.4 4,-1.9 1,-0.3 -2,-0.2 0.873 115.1 45.2 -54.8 -41.7 -14.5 -8.6 -47.6 26 263 A T H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 -1,-0.3 0.850 110.0 55.4 -71.7 -34.1 -14.8 -5.7 -50.0 27 264 A L H X S+ 0 0 4 -4,-2.4 4,-2.9 -5,-0.3 -2,-0.2 0.932 107.7 49.1 -60.6 -47.2 -17.4 -4.1 -47.7 28 265 A I H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.927 113.2 47.4 -57.8 -46.9 -14.9 -4.3 -44.8 29 266 A T H X S+ 0 0 0 -4,-1.9 4,-2.5 -5,-0.2 -2,-0.2 0.932 112.1 50.2 -58.8 -45.9 -12.3 -2.7 -47.0 30 267 A D H X S+ 0 0 2 -4,-2.9 4,-3.4 1,-0.2 -2,-0.2 0.899 109.6 50.5 -60.2 -45.8 -14.7 -0.0 -48.1 31 268 A V H X S+ 0 0 0 -4,-2.9 4,-2.9 2,-0.2 5,-0.2 0.953 110.5 48.0 -58.8 -51.7 -15.7 0.9 -44.5 32 269 A I H X S+ 0 0 2 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.948 115.8 45.9 -56.8 -48.5 -12.1 1.2 -43.4 33 270 A G H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.942 111.0 52.5 -56.4 -48.8 -11.4 3.4 -46.4 34 271 A R H X S+ 0 0 42 -4,-3.4 4,-2.1 1,-0.2 -2,-0.2 0.908 107.0 52.2 -59.1 -44.1 -14.5 5.4 -45.9 35 272 A Y H X S+ 0 0 0 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.908 108.4 49.5 -57.8 -46.5 -13.7 6.2 -42.3 36 273 A H H <>S+ 0 0 5 -4,-1.8 5,-2.7 1,-0.2 4,-0.3 0.836 109.3 52.2 -67.3 -31.6 -10.2 7.5 -43.1 37 274 A R H ><5S+ 0 0 55 -4,-2.0 3,-1.4 3,-0.2 -1,-0.2 0.909 105.9 54.9 -64.8 -40.3 -11.6 9.7 -45.8 38 275 A V H 3<5S+ 0 0 20 -4,-2.1 462,-3.2 1,-0.3 -2,-0.2 0.819 104.1 54.4 -62.0 -32.3 -14.1 11.1 -43.2 39 276 A K T 3<5S- 0 0 36 -4,-1.7 462,-0.9 460,-0.2 -1,-0.3 0.595 124.6-109.3 -71.5 -12.6 -11.1 12.0 -41.0 40 277 A G T < 5S+ 0 0 49 -3,-1.4 2,-0.3 -4,-0.3 -3,-0.2 0.724 70.2 144.5 88.7 25.7 -9.8 13.9 -44.0 41 278 A E < - 0 0 53 -5,-2.7 2,-0.3 -6,-0.1 -1,-0.3 -0.645 59.2-104.8 -94.0 148.7 -6.9 11.5 -44.9 42 279 A R - 0 0 118 -39,-0.3 -37,-2.5 -2,-0.3 2,-0.4 -0.617 48.8-169.3 -66.3 131.3 -5.7 10.6 -48.4 43 280 A V E -a 5 0A 19 -2,-0.3 2,-0.4 -39,-0.2 -37,-0.2 -0.965 25.2-173.7-130.1 144.6 -7.0 7.1 -49.0 44 281 A F E -a 6 0A 12 -39,-2.5 -37,-1.8 -2,-0.4 2,-0.5 -0.910 12.5-172.0-134.0 107.7 -6.5 4.5 -51.7 45 282 A A E -a 7 0A 0 -2,-0.4 46,-1.5 -39,-0.2 45,-1.4 -0.879 8.2-165.5-105.8 131.3 -8.8 1.4 -51.4 46 283 A L E +ac 8 91A 0 -39,-2.1 -37,-1.8 -2,-0.5 2,-0.3 -0.917 17.4 155.8-124.5 138.4 -8.0 -1.5 -53.7 47 284 A T E + c 0 92A 2 44,-1.9 46,-2.7 -2,-0.4 2,-0.3 -0.913 15.3 127.8-144.8 173.9 -10.0 -4.6 -54.7 48 285 A G E -ac 11 93A 0 -38,-0.7 -36,-2.4 -2,-0.3 2,-0.4 -0.984 44.3 -62.7 170.1-158.7 -9.9 -7.0 -57.7 49 286 A T E -ac 12 94A 0 44,-2.2 46,-1.6 -38,-0.3 2,-0.7 -0.985 21.2-142.2-135.1 139.5 -9.7 -10.4 -59.2 50 287 A D E +a 13 0A 0 -38,-1.9 -36,-0.9 -2,-0.4 44,-0.0 -0.898 30.8 171.2 -98.3 108.8 -7.1 -13.1 -59.2 51 288 A E + 0 0 0 -2,-0.7 -1,-0.1 -38,-0.2 2,-0.1 0.475 39.8 74.7-111.6 -5.0 -7.3 -14.4 -62.8 52 289 A H > + 0 0 9 184,-0.2 4,-0.5 4,-0.1 171,-0.2 -0.336 59.5 60.6 -99.7-179.7 -4.5 -16.9 -63.5 53 290 A G H > S- 0 0 1 169,-2.8 4,-2.2 166,-0.2 5,-0.2 -0.102 87.7 -62.3 95.5 176.8 -3.7 -20.5 -62.5 54 291 A Q H > S+ 0 0 17 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.906 122.8 56.9 -69.2 -45.2 -5.1 -24.0 -62.8 55 292 A K H > S+ 0 0 30 73,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.939 114.2 37.9 -49.9 -58.1 -8.3 -23.4 -60.9 56 293 A V H X S+ 0 0 0 -4,-0.5 4,-2.2 1,-0.2 -1,-0.2 0.898 115.0 54.1 -64.4 -45.7 -9.5 -20.6 -63.2 57 294 A A H X S+ 0 0 8 -4,-2.2 4,-0.7 1,-0.2 -1,-0.2 0.887 112.9 44.1 -55.6 -41.3 -8.2 -22.2 -66.3 58 295 A E H X S+ 0 0 70 -4,-2.8 4,-1.7 2,-0.2 -1,-0.2 0.779 107.8 56.6 -81.2 -27.4 -10.1 -25.4 -65.5 59 296 A A H X S+ 0 0 19 -4,-1.9 4,-1.6 -5,-0.3 -1,-0.2 0.873 107.8 50.7 -65.8 -36.1 -13.3 -23.5 -64.5 60 297 A A H <>S+ 0 0 1 -4,-2.2 5,-2.2 1,-0.2 -2,-0.2 0.731 107.0 54.4 -69.7 -25.0 -13.1 -22.0 -68.1 61 298 A K H ><5S+ 0 0 168 -4,-0.7 3,-0.8 3,-0.2 -2,-0.2 0.866 104.3 53.3 -77.3 -37.3 -12.7 -25.5 -69.5 62 299 A Q H 3<5S+ 0 0 158 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.915 112.1 45.0 -59.0 -46.2 -15.9 -26.7 -67.8 63 300 A K T 3<5S- 0 0 147 -4,-1.6 -1,-0.2 2,-0.1 -2,-0.2 0.390 111.5-127.8 -81.6 1.8 -17.8 -23.8 -69.3 64 301 A Q T < 5 + 0 0 178 -3,-0.8 2,-0.3 1,-0.2 -3,-0.2 0.868 66.9 114.7 56.8 45.6 -16.1 -24.5 -72.7 65 302 A V S - 0 0 52 -2,-0.3 4,-3.1 1,-0.1 5,-0.2 -0.318 35.8-120.5 -65.7 150.2 -11.3 -19.5 -73.7 67 304 A P H > S+ 0 0 39 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.849 113.5 54.5 -61.4 -35.4 -9.7 -18.3 -70.4 68 305 A Y H > S+ 0 0 155 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.923 114.2 40.6 -63.0 -45.0 -9.4 -14.7 -71.8 69 306 A D H > S+ 0 0 87 2,-0.2 4,-1.8 3,-0.1 -1,-0.2 0.899 117.8 48.3 -70.4 -39.6 -13.1 -14.7 -72.6 70 307 A F H X S+ 0 0 24 -4,-3.1 4,-2.3 2,-0.2 5,-0.3 0.975 113.3 45.7 -63.2 -55.2 -14.1 -16.5 -69.3 71 308 A T H X S+ 0 0 0 -4,-2.9 4,-2.7 1,-0.2 5,-0.2 0.917 112.0 50.6 -57.3 -49.9 -12.0 -14.3 -67.0 72 309 A T H X S+ 0 0 51 -4,-1.8 4,-1.7 -5,-0.3 -1,-0.2 0.888 111.3 50.0 -57.2 -41.0 -13.1 -11.0 -68.6 73 310 A A H X S+ 0 0 56 -4,-1.8 4,-1.0 2,-0.2 -2,-0.2 0.948 114.5 41.4 -61.1 -54.2 -16.8 -12.0 -68.3 74 311 A V H X S+ 0 0 5 -4,-2.3 4,-1.9 1,-0.2 3,-0.3 0.849 110.4 58.5 -67.4 -33.6 -16.7 -13.0 -64.6 75 312 A A H X S+ 0 0 1 -4,-2.7 4,-2.2 -5,-0.3 -1,-0.2 0.892 104.8 52.0 -60.8 -38.7 -14.5 -10.0 -63.9 76 313 A G H X S+ 0 0 37 -4,-1.7 4,-2.1 -5,-0.2 -1,-0.2 0.751 105.3 54.7 -67.4 -27.0 -17.4 -7.9 -65.2 77 314 A E H X S+ 0 0 83 -4,-1.0 4,-2.3 -3,-0.3 -2,-0.2 0.858 109.3 47.8 -72.0 -39.7 -19.8 -9.7 -62.9 78 315 A F H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.916 112.7 48.2 -61.3 -47.1 -17.6 -8.7 -60.0 79 316 A K H X S+ 0 0 76 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.922 113.9 46.8 -62.9 -45.0 -17.4 -5.1 -61.2 80 317 A K H X S+ 0 0 142 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.916 111.0 52.3 -61.4 -46.2 -21.1 -4.9 -61.7 81 318 A X H X S+ 0 0 39 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.949 112.0 45.4 -55.2 -50.0 -21.7 -6.5 -58.2 82 319 A F H <>S+ 0 0 14 -4,-2.7 5,-1.4 1,-0.2 4,-0.3 0.818 111.6 51.8 -68.0 -31.6 -19.5 -4.0 -56.5 83 320 A E H ><5S+ 0 0 151 -4,-2.1 3,-1.2 -5,-0.2 -1,-0.2 0.926 110.6 49.0 -67.0 -41.2 -21.1 -1.1 -58.5 84 321 A Q H 3<5S+ 0 0 87 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.800 105.0 58.9 -69.7 -27.1 -24.5 -2.3 -57.4 85 322 A M T 3<5S- 0 0 4 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.544 107.6-128.9 -78.3 -10.1 -23.3 -2.5 -53.7 86 323 A D T < 5 + 0 0 41 -3,-1.2 -3,-0.2 -4,-0.3 -2,-0.1 0.900 46.8 163.3 66.0 42.5 -22.5 1.2 -53.8 87 324 A Y < - 0 0 25 -5,-1.4 -1,-0.1 1,-0.0 -60,-0.1 -0.360 39.8-136.9 -79.9 170.8 -18.9 0.9 -52.6 88 325 A S + 0 0 47 -2,-0.1 2,-0.3 0, 0.0 -43,-0.2 -0.494 40.6 158.1-127.3 58.4 -16.3 3.6 -52.9 89 326 A I - 0 0 39 1,-0.1 -43,-0.1 -7,-0.1 3,-0.1 -0.679 35.9-144.8 -85.0 140.7 -13.3 1.6 -53.9 90 327 A D S S+ 0 0 57 -45,-1.4 2,-0.3 -2,-0.3 -44,-0.2 0.852 73.7 8.2 -78.5 -36.7 -10.6 3.6 -55.7 91 328 A Y E -c 46 0A 17 -46,-1.5 -44,-1.9 2,-0.0 2,-0.6 -0.995 54.6-146.8-151.5 143.5 -9.3 1.0 -58.2 92 329 A F E -c 47 0A 26 164,-0.5 2,-0.3 -2,-0.3 -44,-0.3 -0.927 25.3-160.7-109.2 110.8 -10.2 -2.5 -59.4 93 330 A I E -c 48 0A 0 -46,-2.7 -44,-2.2 -2,-0.6 2,-0.4 -0.654 8.2-164.5 -96.4 146.3 -7.1 -4.6 -60.3 94 331 A R E > -c 49 0A 48 -2,-0.3 3,-2.0 -46,-0.2 6,-0.2 -0.998 21.7-139.0-125.2 133.9 -7.0 -7.7 -62.6 95 332 A T T 3 S+ 0 0 0 -46,-1.6 -45,-0.1 -2,-0.4 -1,-0.1 0.616 102.5 67.4 -71.0 -9.3 -4.0 -9.9 -62.6 96 333 A T T 3 S+ 0 0 30 -47,-0.2 -1,-0.3 4,-0.1 5,-0.1 0.591 74.1 119.2 -79.1 -13.7 -4.3 -10.2 -66.4 97 334 A N <> - 0 0 34 -3,-2.0 4,-1.5 1,-0.1 3,-0.3 -0.275 69.1-134.5 -53.6 135.1 -3.3 -6.5 -66.6 98 335 A E H > S+ 0 0 115 1,-0.2 4,-1.2 2,-0.2 -1,-0.1 0.818 102.7 53.4 -67.1 -30.7 -0.1 -6.1 -68.6 99 336 A Q H > S+ 0 0 63 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.797 105.4 54.1 -75.5 -30.0 1.5 -3.7 -66.0 100 337 A H H > S+ 0 0 0 -3,-0.3 4,-2.3 -6,-0.2 -1,-0.2 0.896 104.0 56.2 -65.4 -41.3 0.9 -6.1 -63.1 101 338 A K H X S+ 0 0 47 -4,-1.5 4,-2.1 1,-0.2 -2,-0.2 0.875 105.2 52.5 -54.8 -44.2 2.7 -8.7 -65.1 102 339 A A H X S+ 0 0 43 -4,-1.2 4,-1.6 1,-0.2 -1,-0.2 0.883 108.8 48.6 -60.7 -44.5 5.7 -6.4 -65.3 103 340 A V H X S+ 0 0 0 -4,-1.5 4,-2.5 2,-0.2 5,-0.2 0.868 107.8 55.9 -67.4 -37.1 5.8 -5.9 -61.6 104 341 A V H X S+ 0 0 3 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.940 109.5 45.4 -61.9 -45.9 5.6 -9.6 -61.0 105 342 A K H X S+ 0 0 91 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.830 111.0 54.5 -63.6 -33.5 8.7 -10.2 -63.1 106 343 A E H X S+ 0 0 68 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.935 110.7 44.3 -68.5 -46.8 10.5 -7.3 -61.4 107 344 A L H X S+ 0 0 2 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.892 110.7 56.3 -63.3 -40.9 9.9 -8.8 -58.0 108 345 A W H X S+ 0 0 8 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.951 107.1 48.0 -56.9 -50.7 10.8 -12.3 -59.2 109 346 A T H X S+ 0 0 53 -4,-2.2 4,-3.9 1,-0.2 5,-0.3 0.888 109.5 54.5 -59.0 -40.5 14.2 -11.0 -60.4 110 347 A K H X S+ 0 0 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129.8 -27.1 22.6 -18.7 398 635 A T > - 0 0 13 -2,-0.4 4,-2.7 327,-0.1 5,-0.2 -0.382 33.9-103.5 -75.4 166.4 -28.3 20.4 -15.9 399 636 A E H > S+ 0 0 32 2,-0.2 4,-2.3 1,-0.2 560,-0.1 0.878 126.1 53.0 -59.8 -39.6 -26.0 17.6 -14.6 400 637 A E H > S+ 0 0 25 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.916 108.7 51.7 -62.0 -40.6 -28.1 15.0 -16.5 401 638 A D H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 3,-0.4 0.968 111.1 46.3 -55.2 -55.6 -27.6 17.2 -19.6 402 639 A E H X S+ 0 0 69 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.815 104.5 61.5 -60.5 -31.3 -23.9 17.2 -19.0 403 640 A S H X S+ 0 0 10 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.933 108.9 42.9 -63.3 -41.8 -23.8 13.4 -18.4 404 641 A L H X S+ 0 0 6 -4,-1.6 4,-2.1 -3,-0.4 -1,-0.2 0.902 111.0 55.5 -67.6 -42.8 -25.1 12.9 -21.9 405 642 A I H X S+ 0 0 7 -4,-2.0 4,-3.2 1,-0.2 -2,-0.2 0.879 104.3 54.2 -59.0 -39.8 -22.8 15.5 -23.4 406 643 A Q H X S+ 0 0 15 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.961 105.7 52.1 -59.5 -49.5 -19.8 13.7 -21.9 407 644 A L H X S+ 0 0 36 -4,-1.6 4,-1.4 1,-0.2 -1,-0.2 0.909 113.2 45.4 -54.5 -41.3 -20.9 10.5 -23.7 408 645 A I H < S+ 0 0 1 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.895 111.2 52.2 -68.9 -39.4 -21.0 12.5 -26.9 409 646 A K H < S+ 0 0 122 -4,-3.2 4,-0.4 1,-0.2 -2,-0.2 0.873 115.0 42.5 -64.0 -34.2 -17.7 14.2 -26.3 410 647 A D H X S+ 0 0 23 -4,-2.7 4,-1.7 -5,-0.2 3,-0.3 0.711 91.8 84.6 -87.0 -20.1 -16.0 10.8 -25.7 411 648 A L H X S+ 0 0 7 -4,-1.4 4,-3.0 -5,-0.3 5,-0.3 0.875 85.2 54.9 -52.7 -46.1 -17.6 8.9 -28.5 412 649 A P H > S+ 0 0 14 0, 0.0 4,-3.1 0, 0.0 -1,-0.2 0.901 107.4 47.2 -58.8 -47.0 -15.1 9.9 -31.3 413 650 A G H > S+ 0 0 29 -4,-0.4 4,-2.0 -3,-0.3 -2,-0.2 0.881 116.0 46.6 -60.6 -37.9 -11.9 8.9 -29.5 414 651 A T H X S+ 0 0 16 -4,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.959 115.0 43.8 -70.7 -53.1 -13.5 5.5 -28.6 415 652 A A H X S+ 0 0 0 -4,-3.0 4,-2.9 1,-0.2 5,-0.3 0.917 110.3 59.0 -53.1 -47.8 -14.9 4.9 -32.1 416 653 A D H X S+ 0 0 31 -4,-3.1 4,-1.3 -5,-0.3 -2,-0.2 0.928 104.9 47.7 -51.5 -52.3 -11.6 6.1 -33.6 417 654 A H H X S+ 0 0 26 -4,-2.0 4,-0.8 1,-0.2 3,-0.5 0.918 111.7 51.5 -57.4 -41.0 -9.6 3.4 -31.7 418 655 A Y H ><>S+ 0 0 24 -4,-1.8 5,-2.6 1,-0.2 3,-0.9 0.923 108.6 49.5 -63.8 -44.1 -12.1 0.7 -32.8 419 656 A Y H 3<5S+ 0 0 3 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.736 111.8 52.9 -64.2 -20.5 -11.9 1.7 -36.5 420 657 A L H 3<5S+ 0 0 37 -4,-1.3 -1,-0.2 -3,-0.5 -2,-0.2 0.578 109.8 43.2 -93.7 -12.0 -8.1 1.6 -36.2 421 658 A I T <<5S- 0 0 6 -3,-0.9 517,-0.1 -4,-0.8 -1,-0.1 0.938 118.9-117.9 -65.2 -49.8 -7.7 -1.9 -34.7 422 659 A P T 5S+ 0 0 2 0, 0.0 -3,-0.2 0, 0.0 2,-0.2 0.627 70.0 139.4 -90.4 149.5 -9.8 -2.5 -36.9 423 660 A D >< + 0 0 25 -5,-2.6 4,-1.1 1,-0.1 -3,-0.1 -0.707 16.9 174.6-150.5 86.5 -12.9 -3.8 -35.1 424 661 A I H > S+ 0 0 1 1,-0.2 4,-2.8 2,-0.2 3,-0.4 0.888 75.8 60.4 -70.4 -39.4 -15.9 -2.3 -36.8 425 662 A Q H > S+ 0 0 36 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.950 107.5 47.0 -49.9 -51.5 -18.6 -4.2 -34.8 426 663 A K H > S+ 0 0 66 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.774 110.4 53.1 -66.4 -27.7 -17.2 -2.6 -31.6 427 664 A A H X S+ 0 0 0 -4,-1.1 4,-2.2 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55.2 -59.2 -41.8 -23.5 0.4 -14.9 968 667 B A H X S+ 0 0 13 -4,-3.1 4,-1.4 1,-0.2 -1,-0.2 0.925 110.1 45.1 -58.3 -46.3 -20.9 2.8 -16.3 969 668 B V H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 3,-0.4 0.953 112.2 51.9 -60.8 -47.5 -18.2 1.1 -14.2 970 669 B F H X S+ 0 0 2 -4,-2.9 4,-2.5 1,-0.3 -1,-0.2 0.746 99.6 62.2 -69.4 -24.4 -19.4 -2.3 -15.2 971 670 B D H X S+ 0 0 77 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.3 0.956 108.2 44.8 -58.0 -47.4 -19.3 -1.5 -18.9 972 671 B V H X S+ 0 0 9 -4,-1.4 4,-2.2 -3,-0.4 -2,-0.2 0.897 109.9 54.8 -65.7 -38.4 -15.5 -1.0 -18.4 973 672 B L H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.938 108.5 48.6 -60.7 -45.2 -15.3 -4.2 -16.3 974 673 B R H X S+ 0 0 107 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.912 110.1 52.8 -55.8 -43.3 -16.9 -6.1 -19.2 975 674 B A H X S+ 0 0 23 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.861 107.3 50.7 -63.9 -36.7 -14.4 -4.5 -21.6 976 675 B I H X S+ 0 0 0 -4,-2.2 4,-3.0 2,-0.2 -1,-0.2 0.945 109.9 50.0 -68.0 -45.9 -11.4 -5.5 -19.5 977 676 B N H X S+ 0 0 21 -4,-2.3 4,-3.1 2,-0.2 -2,-0.2 0.892 109.9 51.4 -55.6 -43.0 -12.6 -9.1 -19.4 978 677 B A H X S+ 0 0 37 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.959 111.6 47.1 -55.2 -53.1 -13.1 -9.0 -23.2 979 678 B Y H X S+ 0 0 7 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.907 113.3 48.8 -57.0 -45.7 -9.5 -7.7 -23.6 980 679 B V H X S+ 0 0 4 -4,-3.0 4,-1.8 2,-0.2 -1,-0.2 0.927 110.6 49.6 -63.9 -45.9 -8.2 -10.4 -21.2 981 680 B T H < S+ 0 0 82 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.930 114.0 47.3 -57.2 -45.5 -10.1 -13.2 -23.0 982 681 B D H < S+ 0 0 38 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.855 113.6 45.4 -62.6 -41.1 -8.7 -11.9 -26.3 983 682 B M H < S- 0 0 0 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.711 87.2-154.5 -83.1 -18.5 -5.1 -11.6 -25.1 984 683 B A >X - 0 0 2 -4,-1.8 4,-1.2 -5,-0.2 3,-1.1 0.934 13.7-174.5 46.3 60.4 -5.0 -15.0 -23.4 985 684 B P H 3> S+ 0 0 6 0, 0.0 4,-0.8 0, 0.0 -1,-0.1 0.743 75.7 67.6 -62.9 -23.8 -2.3 -13.9 -20.9 986 685 B W H >4 S+ 0 0 105 1,-0.2 3,-0.6 2,-0.2 4,-0.4 0.905 104.9 43.5 -59.1 -41.6 -2.1 -17.4 -19.4 987 686 B K H X> S+ 0 0 99 -3,-1.1 4,-1.8 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