==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/LIGASE INHIBITOR 29-SEP-11 3U1F . COMPND 2 MOLECULE: METHIONYL-TRNA SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA BRUCEI; . AUTHOR C.Y.KOH,J.E.KIM,S.SHIBATA,E.FAN,C.L.M.J.VERLINDE,W.G.J.HOL . 1066 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44160.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 747 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 92 8.6 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 . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.5 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 . 41 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 105 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 398 37.3 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 6 4 4 1 1 0 0 1 1 1 2 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 . 8 4 6 0 2 0 0 0 0 0 2 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 0 186 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 94.6 4.8 -10.0 41.5 2 239 A E + 0 0 127 3,-0.0 2,-0.3 2,-0.0 267,-0.0 -0.663 360.0 143.2 -81.9 136.2 2.2 -11.6 43.8 3 240 A K - 0 0 40 -2,-0.4 2,-0.5 39,-0.1 39,-0.4 -0.926 58.9 -79.2-165.0 160.9 1.3 -9.1 46.5 4 241 A V - 0 0 13 265,-2.4 2,-0.5 -2,-0.3 39,-0.2 -0.745 51.1-120.3 -78.7 125.7 -1.7 -8.0 48.6 5 242 A F E -a 43 0A 25 37,-3.3 39,-2.7 -2,-0.5 2,-0.6 -0.585 33.0-157.4 -68.7 119.8 -3.7 -5.6 46.4 6 243 A F E +a 44 0A 0 -2,-0.5 268,-2.7 266,-0.3 269,-1.7 -0.901 17.6 172.6-112.6 114.3 -3.6 -2.3 48.4 7 244 A V E -ab 45 275A 0 37,-2.0 39,-2.2 -2,-0.6 2,-0.3 -0.980 8.1-172.3-125.2 135.5 -6.3 0.3 47.7 8 245 A T E -ab 46 276A 0 267,-2.4 269,-2.9 -2,-0.4 39,-0.2 -0.876 16.6-154.6-126.7 154.0 -6.8 3.5 49.8 9 246 A S E - 0 0 1 37,-1.8 269,-0.1 -2,-0.3 17,-0.1 -0.717 44.9 -86.5-105.9 168.9 -9.2 6.4 50.2 10 247 A P E - 0 0 4 0, 0.0 38,-0.7 0, 0.0 2,-0.5 -0.360 39.7-117.2 -61.4 158.3 -8.2 9.7 51.6 11 248 A I E -a 48 0A 0 36,-0.2 38,-0.3 38,-0.1 2,-0.2 -0.919 39.5-129.7 -97.1 129.2 -8.3 10.1 55.4 12 249 A Y E -a 49 0A 8 36,-2.4 38,-2.9 -2,-0.5 66,-0.1 -0.537 10.0-111.0 -92.7 142.1 -10.9 12.8 56.1 13 250 A Y E -a 50 0A 12 1056,-1.7 3,-0.4 -2,-0.2 38,-0.2 -0.395 21.4-145.3 -60.5 142.8 -10.6 15.9 58.2 14 251 A V + 0 0 0 36,-1.0 60,-0.2 1,-0.2 -1,-0.1 -0.104 66.6 113.0-106.9 35.1 -12.8 15.6 61.3 15 252 A N S S+ 0 0 59 2,-0.1 2,-0.3 1,-0.1 -1,-0.2 0.669 88.0 6.8 -72.7 -22.1 -13.8 19.3 61.5 16 253 A A S S- 0 0 50 -3,-0.4 3,-0.1 1,-0.0 -1,-0.1 -0.938 96.7 -64.2-154.1 172.8 -17.4 18.4 60.6 17 254 A A - 0 0 52 -2,-0.3 -2,-0.1 1,-0.1 57,-0.1 -0.137 62.9 -89.5 -62.5 155.1 -19.8 15.4 60.1 18 255 A P + 0 0 27 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.384 53.0 178.5 -67.5 146.1 -19.2 13.0 57.2 19 256 A H >> - 0 0 101 -3,-0.1 4,-1.9 308,-0.1 3,-1.1 -0.782 45.5 -69.2-140.8-177.8 -21.0 14.0 53.9 20 257 A I H 3> S+ 0 0 8 306,-0.6 4,-2.8 1,-0.3 5,-0.2 0.794 123.1 58.3 -49.9 -40.0 -21.4 12.8 50.3 21 258 A G H 3> S+ 0 0 27 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.892 110.0 43.4 -58.9 -41.9 -17.8 13.6 49.3 22 259 A H H <> S+ 0 0 22 -3,-1.1 4,-2.3 2,-0.2 5,-0.2 0.910 114.6 49.6 -67.7 -44.7 -16.4 11.2 52.0 23 260 A V H X S+ 0 0 3 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.894 112.0 49.2 -63.8 -40.1 -18.9 8.5 51.2 24 261 A Y H X S+ 0 0 3 -4,-2.8 4,-2.2 -5,-0.2 -2,-0.2 0.926 110.9 47.9 -65.9 -49.1 -18.2 8.7 47.5 25 262 A S H X S+ 0 0 8 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.931 115.2 45.6 -58.5 -44.9 -14.4 8.5 47.8 26 263 A T H X S+ 0 0 0 -4,-2.3 4,-3.0 1,-0.2 -1,-0.2 0.875 109.1 56.7 -70.0 -34.6 -14.7 5.5 50.2 27 264 A L H X S+ 0 0 2 -4,-2.2 4,-2.8 -5,-0.2 -1,-0.2 0.931 107.0 48.3 -58.0 -48.2 -17.3 3.9 47.9 28 265 A I H X S+ 0 0 1 -4,-2.2 4,-2.3 2,-0.2 5,-0.2 0.934 112.7 48.6 -59.5 -46.2 -14.8 4.0 45.0 29 266 A T H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.943 112.2 50.0 -56.0 -46.3 -12.1 2.5 47.2 30 267 A D H X S+ 0 0 2 -4,-3.0 4,-2.9 1,-0.2 -2,-0.2 0.905 109.7 49.5 -61.4 -45.2 -14.6 -0.1 48.3 31 268 A V H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.904 110.1 49.4 -62.4 -45.7 -15.6 -1.1 44.8 32 269 A I H X S+ 0 0 2 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.951 113.4 48.5 -60.4 -47.1 -12.0 -1.4 43.5 33 270 A G H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.934 110.6 50.4 -56.4 -48.2 -11.3 -3.6 46.6 34 271 A R H X S+ 0 0 45 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.880 107.1 53.9 -61.0 -39.6 -14.4 -5.7 46.0 35 272 A Y H X S+ 0 0 1 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.939 108.9 48.3 -63.5 -44.0 -13.5 -6.3 42.3 36 273 A H H <>S+ 0 0 6 -4,-2.0 5,-2.3 1,-0.2 -1,-0.2 0.865 110.5 51.5 -66.4 -31.6 -10.1 -7.6 43.2 37 274 A R H ><5S+ 0 0 50 -4,-2.1 3,-1.9 3,-0.2 -1,-0.2 0.901 106.1 55.4 -66.3 -38.8 -11.5 -9.9 45.9 38 275 A V H 3<5S+ 0 0 20 -4,-2.3 462,-3.6 1,-0.3 -2,-0.2 0.865 102.6 56.0 -61.9 -35.1 -14.0 -11.2 43.3 39 276 A K T 3<5S- 0 0 37 -4,-1.8 462,-0.6 460,-0.2 -1,-0.3 0.480 124.3-107.6 -72.2 -2.1 -11.0 -12.1 41.1 40 277 A G T < 5S+ 0 0 48 -3,-1.9 -3,-0.2 1,-0.3 2,-0.2 0.617 73.1 140.5 84.4 16.0 -9.7 -14.2 44.0 41 278 A E < - 0 0 66 -5,-2.3 2,-0.4 1,-0.1 -1,-0.3 -0.507 60.3-104.3 -88.7 157.2 -6.8 -11.8 44.9 42 279 A R - 0 0 100 -39,-0.4 -37,-3.3 -2,-0.2 2,-0.4 -0.689 47.0-171.5 -73.4 130.9 -5.6 -10.8 48.4 43 280 A V E -a 5 0A 19 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.976 24.5-172.2-131.4 141.0 -6.9 -7.3 49.1 44 281 A F E -a 6 0A 11 -39,-2.7 -37,-2.0 -2,-0.4 2,-0.5 -0.954 13.7-170.6-127.3 113.5 -6.4 -4.7 51.8 45 282 A A E -a 7 0A 0 -2,-0.4 45,-1.5 -39,-0.2 46,-1.4 -0.911 7.8-165.7-108.9 130.0 -8.7 -1.7 51.6 46 283 A L E +ac 8 91A 0 -39,-2.2 -37,-1.8 -2,-0.5 2,-0.3 -0.916 17.5 156.3-124.8 137.4 -8.0 1.3 53.8 47 284 A T E + c 0 92A 2 44,-2.0 46,-2.7 -2,-0.4 2,-0.3 -0.848 16.0 131.2-141.7 178.7 -9.9 4.4 54.9 48 285 A G E -ac 11 93A 0 -38,-0.7 -36,-2.4 44,-0.3 2,-0.4 -1.000 42.8 -63.8 166.8-166.3 -9.8 6.8 57.9 49 286 A T E -ac 12 94A 0 44,-2.5 46,-1.7 -38,-0.3 2,-0.7 -0.947 21.1-144.5-127.6 144.2 -9.6 10.2 59.6 50 287 A D E +a 13 0A 0 -38,-2.9 -36,-1.0 -2,-0.4 44,-0.1 -0.922 30.2 169.0-109.3 105.3 -7.1 13.0 59.6 51 288 A E + 0 0 0 -2,-0.7 -1,-0.1 -38,-0.2 2,-0.1 0.497 40.6 73.4-112.2 -9.9 -7.3 14.3 63.1 52 289 A H + 0 0 4 184,-0.1 4,-0.5 4,-0.1 171,-0.2 -0.354 59.9 71.7 -94.8 179.6 -4.4 16.8 63.7 53 290 A G S > S- 0 0 0 169,-2.5 4,-2.5 166,-0.2 5,-0.2 -0.074 85.5 -75.0 104.0 164.3 -3.8 20.3 62.6 54 291 A Q H > S+ 0 0 20 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.888 123.7 58.4 -62.1 -42.8 -5.0 23.9 63.1 55 292 A K H > S+ 0 0 30 73,-0.3 4,-1.8 1,-0.2 -1,-0.2 0.969 113.5 36.7 -52.6 -59.5 -8.1 23.3 61.0 56 293 A V H > S+ 0 0 0 -4,-0.5 4,-1.8 1,-0.2 -1,-0.2 0.905 115.8 55.0 -61.9 -43.0 -9.3 20.4 63.3 57 294 A A H X S+ 0 0 8 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.888 110.6 44.9 -59.1 -41.6 -8.0 22.1 66.5 58 295 A E H X S+ 0 0 54 -4,-2.9 4,-2.0 2,-0.2 -1,-0.2 0.800 108.0 57.3 -76.4 -27.3 -10.0 25.3 65.7 59 296 A A H X S+ 0 0 16 -4,-1.8 4,-1.3 -5,-0.3 -1,-0.2 0.870 108.8 48.1 -65.9 -35.0 -13.1 23.3 64.8 60 297 A A H <>S+ 0 0 1 -4,-1.8 5,-2.1 2,-0.2 4,-0.2 0.897 110.4 50.2 -69.5 -43.2 -12.9 21.8 68.3 61 298 A K H ><5S+ 0 0 157 -4,-1.8 3,-0.9 3,-0.2 -2,-0.2 0.868 107.1 54.7 -64.3 -37.4 -12.4 25.2 70.0 62 299 A Q H 3<5S+ 0 0 156 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.843 110.8 44.7 -67.8 -34.6 -15.5 26.6 68.2 63 300 A K T 3<5S- 0 0 157 -4,-1.3 -1,-0.3 2,-0.1 -2,-0.2 0.428 115.0-125.9 -81.1 -1.5 -17.6 23.8 69.5 64 301 A Q T < 5 + 0 0 172 -3,-0.9 2,-0.3 -4,-0.2 -3,-0.2 0.906 66.5 116.7 55.1 49.9 -15.9 24.4 72.9 65 302 A V S - 0 0 53 -2,-0.3 4,-3.1 1,-0.1 5,-0.2 -0.305 35.4-127.1 -53.4 137.1 -11.4 19.1 74.0 67 304 A P H > S+ 0 0 39 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.857 111.6 54.2 -57.5 -34.7 -9.7 18.2 70.7 68 305 A Y H > S+ 0 0 152 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.934 113.5 39.8 -64.6 -47.0 -9.4 14.6 72.1 69 306 A D H > S+ 0 0 92 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.885 117.6 50.8 -68.9 -38.5 -13.2 14.4 72.8 70 307 A F H X S+ 0 0 20 -4,-3.1 4,-2.7 2,-0.2 5,-0.3 0.956 113.1 42.5 -63.9 -52.6 -14.0 16.3 69.6 71 308 A T H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 5,-0.2 0.903 114.4 52.1 -65.1 -40.2 -11.9 14.1 67.3 72 309 A T H X S+ 0 0 54 -4,-2.0 4,-2.0 -5,-0.3 -1,-0.2 0.936 112.1 46.4 -58.4 -46.7 -13.1 10.9 69.0 73 310 A A H X S+ 0 0 56 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.943 116.5 42.4 -64.1 -47.9 -16.7 11.9 68.6 74 311 A V H X S+ 0 0 6 -4,-2.7 4,-2.0 1,-0.2 3,-0.3 0.901 111.2 55.3 -71.2 -36.9 -16.4 12.9 64.9 75 312 A A H X S+ 0 0 2 -4,-2.9 4,-2.5 -5,-0.3 -1,-0.2 0.906 106.6 53.0 -57.6 -41.1 -14.3 9.9 64.1 76 313 A G H X S+ 0 0 37 -4,-2.0 4,-2.3 -5,-0.2 -1,-0.2 0.821 105.1 54.0 -60.9 -34.5 -17.1 7.8 65.6 77 314 A E H X S+ 0 0 87 -4,-1.3 4,-2.1 -3,-0.3 -2,-0.2 0.894 109.5 47.8 -67.8 -40.9 -19.6 9.6 63.3 78 315 A F H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.927 112.2 49.4 -62.4 -46.5 -17.4 8.6 60.3 79 316 A K H X S+ 0 0 82 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.923 112.7 47.2 -60.0 -44.9 -17.2 5.0 61.5 80 317 A K H X S+ 0 0 149 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.894 111.9 50.2 -64.0 -42.7 -20.9 4.8 62.0 81 318 A C H X S+ 0 0 17 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.937 112.6 46.1 -62.6 -46.6 -21.7 6.3 58.6 82 319 A F H X>S+ 0 0 13 -4,-2.6 5,-1.1 2,-0.2 4,-0.6 0.873 111.8 52.0 -66.4 -37.1 -19.3 3.9 56.8 83 320 A E H ><5S+ 0 0 149 -4,-2.4 3,-1.2 -5,-0.2 -2,-0.2 0.945 110.9 47.9 -59.0 -48.4 -20.8 0.9 58.8 84 321 A Q H 3<5S+ 0 0 89 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.836 104.3 60.5 -62.8 -33.3 -24.3 2.0 57.7 85 322 A M H 3<5S- 0 0 6 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.619 106.6-129.3 -73.5 -13.6 -23.1 2.4 54.0 86 323 A D T <<5 + 0 0 44 -3,-1.2 -3,-0.2 -4,-0.6 2,-0.1 0.926 45.7 163.4 69.1 46.9 -22.2 -1.3 54.1 87 324 A Y < - 0 0 27 -5,-1.1 -1,-0.1 2,-0.0 -60,-0.1 -0.390 41.1-135.1 -81.7 168.3 -18.7 -1.1 52.7 88 325 A S + 0 0 45 -2,-0.1 2,-0.3 0, 0.0 -43,-0.2 -0.523 43.5 157.6-121.9 59.8 -16.1 -3.9 53.0 89 326 A I - 0 0 39 1,-0.1 -43,-0.2 -7,-0.1 3,-0.1 -0.700 35.8-147.6 -85.5 137.4 -13.1 -1.8 54.1 90 327 A D S S+ 0 0 58 -45,-1.5 2,-0.3 -2,-0.3 -44,-0.2 0.766 73.8 11.2 -81.3 -26.9 -10.4 -3.8 56.0 91 328 A Y E -c 46 0A 20 -46,-1.4 -44,-2.0 2,-0.0 2,-0.6 -0.982 53.4-150.6-155.1 144.1 -9.2 -1.1 58.3 92 329 A F E -c 47 0A 29 164,-0.4 2,-0.3 -2,-0.3 -44,-0.3 -0.946 26.4-159.9-114.3 108.1 -10.2 2.4 59.6 93 330 A I E -c 48 0A 0 -46,-2.7 -44,-2.5 -2,-0.6 2,-0.4 -0.667 8.5-162.7 -96.4 142.3 -7.1 4.4 60.5 94 331 A R E > -c 49 0A 54 -2,-0.3 3,-2.2 -46,-0.2 6,-0.2 -0.983 19.8-140.0-121.2 130.9 -7.0 7.4 62.8 95 332 A T T 3 S+ 0 0 0 -46,-1.7 -45,-0.1 -2,-0.4 -1,-0.1 0.647 101.3 67.5 -69.5 -11.0 -3.9 9.7 62.8 96 333 A T T 3 S+ 0 0 36 -47,-0.1 -1,-0.3 4,-0.1 2,-0.1 0.534 74.9 120.6 -77.8 -8.4 -4.2 10.0 66.6 97 334 A N <> - 0 0 32 -3,-2.2 4,-1.9 1,-0.1 3,-0.1 -0.374 68.0-136.3 -58.3 134.0 -3.2 6.4 66.7 98 335 A E H > S+ 0 0 119 1,-0.2 4,-1.4 2,-0.2 -1,-0.1 0.802 103.3 52.9 -67.4 -32.4 0.1 5.9 68.7 99 336 A Q H > S+ 0 0 64 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.849 106.3 53.9 -72.7 -34.6 1.6 3.5 66.1 100 337 A H H > S+ 0 0 0 -6,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.936 105.4 54.4 -60.1 -44.8 0.9 6.0 63.3 101 338 A K H X S+ 0 0 51 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.902 106.2 51.8 -56.0 -43.2 2.8 8.6 65.3 102 339 A A H X S+ 0 0 44 -4,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.908 109.7 48.8 -60.6 -43.1 5.8 6.2 65.5 103 340 A V H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.904 110.0 52.0 -66.2 -38.8 5.8 5.7 61.7 104 341 A V H X S+ 0 0 2 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.940 110.7 47.2 -60.3 -47.7 5.6 9.5 61.1 105 342 A K H X S+ 0 0 82 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.894 112.8 50.5 -61.1 -40.8 8.6 10.1 63.4 106 343 A E H X S+ 0 0 66 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.921 112.0 45.9 -62.0 -47.7 10.5 7.2 61.6 107 344 A L H X S+ 0 0 4 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.934 110.9 53.3 -63.6 -46.9 9.7 8.7 58.2 108 345 A W H X S+ 0 0 9 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.915 108.3 50.7 -48.8 -47.6 10.7 12.2 59.3 109 346 A T H X S+ 0 0 49 -4,-2.0 4,-3.1 1,-0.2 -1,-0.2 0.872 108.0 51.9 -66.7 -38.2 14.0 10.8 60.5 110 347 A K H X S+ 0 0 76 -4,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.918 110.5 48.6 -59.5 -46.1 14.7 9.1 57.2 111 348 A L H <>S+ 0 0 0 -4,-2.5 5,-2.1 2,-0.2 4,-0.4 0.927 114.9 45.5 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0.907 111.0 42.7 -60.4 -39.4 -23.7 -13.5 18.5 404 641 A L H X S+ 0 0 5 -4,-1.7 4,-2.2 -3,-0.2 -2,-0.2 0.920 111.3 54.0 -72.5 -44.4 -25.0 -13.0 22.0 405 642 A I H X S+ 0 0 9 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.884 104.9 56.6 -53.5 -39.1 -22.8 -15.7 23.5 406 643 A Q H X S+ 0 0 14 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.911 106.3 48.8 -63.0 -42.0 -19.8 -13.8 21.9 407 644 A L H X S+ 0 0 35 -4,-1.3 4,-1.4 1,-0.2 -1,-0.2 0.900 111.8 49.1 -62.7 -41.2 -20.8 -10.6 23.8 408 645 A I H < S+ 0 0 2 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.906 112.7 47.6 -65.8 -40.9 -21.1 -12.6 27.0 409 646 A K H < S+ 0 0 121 -4,-2.7 4,-0.4 1,-0.2 -1,-0.2 0.811 114.3 46.7 -67.4 -35.3 -17.7 -14.2 26.5 410 647 A D H X S+ 0 0 21 -4,-2.0 4,-1.6 -5,-0.2 3,-0.3 0.717 94.4 80.3 -78.1 -24.7 -16.0 -10.9 25.6 411 648 A L H X S+ 0 0 6 -4,-1.4 4,-3.1 1,-0.2 5,-0.3 0.886 85.0 54.1 -57.6 -48.7 -17.5 -9.0 28.6 412 649 A P H > S+ 0 0 12 0, 0.0 4,-2.9 0, 0.0 -1,-0.2 0.908 109.1 48.9 -55.5 -43.9 -15.1 -10.1 31.4 413 650 A G H > S+ 0 0 31 -4,-0.4 4,-2.0 -3,-0.3 -2,-0.2 0.903 115.7 44.3 -60.1 -42.4 -12.0 -9.1 29.5 414 651 A T H X S+ 0 0 17 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.927 115.0 46.4 -69.6 -48.0 -13.5 -5.7 28.7 415 652 A A H X S+ 0 0 0 -4,-3.1 4,-2.6 1,-0.2 5,-0.2 0.909 110.2 56.2 -61.7 -42.7 -14.9 -5.1 32.2 416 653 A D H X S+ 0 0 27 -4,-2.9 4,-1.7 -5,-0.3 -2,-0.2 0.931 105.7 49.6 -53.6 -52.1 -11.6 -6.2 33.7 417 654 A H H X S+ 0 0 27 -4,-2.0 4,-1.0 1,-0.2 -1,-0.2 0.917 112.1 48.4 -56.7 -43.4 -9.6 -3.6 31.8 418 655 A Y H ><>S+ 0 0 24 -4,-1.8 5,-3.0 1,-0.2 3,-0.6 0.901 109.3 51.9 -66.9 -40.3 -12.0 -0.8 32.8 419 656 A Y H 3<5S+ 0 0 4 -4,-2.6 -1,-0.2 3,-0.2 -2,-0.2 0.813 110.3 51.6 -61.6 -29.5 -11.8 -1.9 36.5 420 657 A L H 3<5S+ 0 0 38 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.665 110.7 44.4 -83.6 -17.7 -8.0 -1.8 36.3 421 658 A I T <<5S- 0 0 8 -4,-1.0 -1,-0.2 -3,-0.6 516,-0.1 0.933 118.8-119.2 -58.8 -51.1 -7.7 1.8 34.8 422 659 A P T 5 + 0 0 2 0, 0.0 2,-0.3 0, 0.0 -3,-0.2 0.601 69.2 140.7 -91.4 147.6 -9.8 2.4 36.9 423 660 A D >< + 0 0 27 -5,-3.0 4,-1.6 1,-0.1 -3,-0.1 -0.776 17.0 175.6-142.7 91.3 -12.9 3.7 35.2 424 661 A I H > S+ 0 0 1 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.859 76.5 60.6 -71.7 -36.7 -15.9 2.2 37.0 425 662 A Q H > S+ 0 0 33 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.940 107.1 46.3 -53.7 -49.7 -18.4 4.1 35.0 426 663 A K H > S+ 0 0 81 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.880 109.1 54.6 -64.0 -38.8 -17.2 2.4 31.8 427 664 A A H X S+ 0 0 0 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.937 110.9 46.6 -56.1 -47.4 -17.1 -1.1 33.4 428 665 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.917 112.2 49.3 -62.3 -45.5 -20.8 -0.6 34.4 429 666 A I H X S+ 0 0 47 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.920 108.5 53.8 -62.8 -43.8 -21.8 0.6 30.9 430 667 A A H X S+ 0 0 15 -4,-2.9 4,-1.4 2,-0.2 -1,-0.2 0.936 111.2 45.8 -54.4 -46.7 -20.0 -2.3 29.3 431 668 A V H X S+ 0 0 1 -4,-2.1 4,-2.3 1,-0.2 3,-0.3 0.930 113.0 49.1 -65.7 -45.1 -22.0 -4.7 31.5 432 669 A F H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.793 102.8 61.3 -69.0 -26.1 -25.3 -3.0 30.8 433 670 A D H X S+ 0 0 77 -4,-2.5 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4,-2.3 2,-0.2 -1,-0.2 0.884 110.3 47.7 -63.3 -40.7 -32.8 -0.8 -17.3 616 315 B F H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 5,-0.2 0.958 111.8 49.6 -65.9 -48.7 -32.2 -3.1 -14.3 617 316 B K H X S+ 0 0 84 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.937 113.3 47.0 -52.9 -50.7 -28.6 -3.9 -15.4 618 317 B K H X S+ 0 0 149 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.889 109.6 53.3 -60.2 -42.8 -27.9 -0.2 -15.8 619 318 B C H X S+ 0 0 18 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.934 111.2 45.6 -59.0 -45.0 -29.5 0.7 -12.5 620 319 B F H <>S+ 0 0 11 -4,-2.5 5,-2.1 2,-0.2 4,-0.3 0.817 111.7 51.8 -73.1 -29.2 -27.3 -1.8 -10.6 621 320 B E H ><5S+ 0 0 147 -4,-2.1 3,-1.2 -5,-0.2 -2,-0.2 0.938 111.4 48.4 -65.0 -47.7 -24.2 -0.6 -12.5 622 321 B Q H 3<5S+ 0 0 90 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.876 107.9 53.4 -56.6 -44.2 -25.1 3.0 -11.5 623 322 B M T 3<5S- 0 0 0 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.549 112.5-126.4 -70.6 -9.4 -25.6 1.9 -7.8 624 323 B D T < 5 + 0 0 40 -3,-1.2 -3,-0.2 -4,-0.3 2,-0.1 0.889 48.7 163.1 68.2 43.6 -22.1 0.4 -8.1 625 324 B Y < - 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1,-0.2 -137,-0.1 0.844 130.3 27.0 -89.1 -41.4 -21.0 -1.0 3.5 1017 717 B L S X S+ 0 0 3 -4,-2.8 4,-2.4 -7,-0.2 5,-0.3 -0.590 70.5 164.9-121.0 66.2 -18.7 1.8 2.1 1018 718 B P H > S+ 0 0 12 0, 0.0 4,-0.7 0, 0.0 -1,-0.1 0.854 77.6 36.5 -58.5 -35.9 -16.8 0.1 -0.7 1019 719 B R H > S+ 0 0 145 2,-0.2 4,-1.5 1,-0.1 3,-0.4 0.928 117.6 47.5 -82.4 -46.0 -15.6 3.4 -2.3 1020 720 B K H > S+ 0 0 67 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.807 105.8 60.9 -68.0 -27.5 -14.9 5.5 0.8 1021 721 B S H X S+ 0 0 7 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.870 102.9 51.1 -65.7 -35.6 -13.0 2.6 2.4 1022 722 B V H X S+ 0 0 64 -4,-0.7 4,-2.9 -3,-0.4 -1,-0.2 0.908 109.3 51.2 -64.9 -41.5 -10.5 2.6 -0.5 1023 723 B V H X S+ 0 0 54 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.940 111.8 46.8 -60.9 -45.7 -10.1 6.4 0.1 1024 724 B I H X S+ 0 0 1 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.938 112.4 48.8 -61.3 -49.0 -9.5 5.8 3.8 1025 725 B F H X>S+ 0 0 4 -4,-2.7 5,-2.1 1,-0.2 4,-1.1 0.902 110.6 52.0 -61.3 -41.3 -7.0 3.0 3.2 1026 726 B D H ><5S+ 0 0 81 -4,-2.9 3,-0.5 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-4,-0.2 -460,-0.1 -0.982 79.8 67.0-156.8 151.0 -8.6 -8.0 2.3 1037 737 B G S > S- 0 0 5 -461,-3.6 3,-2.1 -2,-0.3 4,-0.3 0.365 72.4-102.7 104.3 133.6 -8.5 -11.4 4.0 1038 738 B I G > S+ 0 0 54 -461,-1.7 3,-2.0 1,-0.3 4,-0.4 0.841 118.1 65.1 -54.2 -36.1 -9.5 -12.8 7.4 1039 739 B E G > S+ 0 0 102 1,-0.3 3,-0.8 2,-0.2 -1,-0.3 0.810 97.6 56.7 -56.9 -29.4 -5.8 -12.8 8.5 1040 740 B N G < S+ 0 0 8 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.499 85.0 78.6 -85.1 -2.2 -5.9 -8.9 8.2 1041 741 B F G < S+ 0 0 11 -3,-2.0 -1,-0.2 -4,-0.3 -2,-0.2 0.755 77.2 101.0 -67.7 -25.4 -8.8 -8.6 10.6 1042 742 B E S X S- 0 0 131 -3,-0.8 3,-1.1 -4,-0.4 2,-0.1 -0.371 85.4-106.5 -68.9 136.8 -6.2 -9.1 13.4 1043 743 B F T 3 S+ 0 0 40 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.1 -0.389 104.4 30.6 -52.8 128.4 -4.8 -6.2 15.4 1044 744 B G T 3 S+ 0 0 36 -4,-0.1 -1,-0.2 -2,-0.1 -2,-0.1 0.536 71.4 131.0 99.5 11.5 -1.2 -5.5 14.3 1045 745 B A < + 0 0 23 -3,-1.1 -2,-0.1 -5,-0.2 -4,-0.1 0.679 63.7 62.5 -73.7 -17.7 -1.4 -6.5 10.6 1046 746 B V S S- 0 0 0 -6,-0.1 -1,-0.1 -16,-0.0 -2,-0.1 -0.950 86.7-131.5-112.3 119.6 0.3 -3.3 9.3 1047 747 B P > - 0 0 74 0, 0.0 3,-1.7 0, 0.0 -119,-0.2 -0.329 23.5 -97.3 -75.7 147.1 3.9 -2.7 10.5 1048 748 B P T 3 S+ 0 0 56 0, 0.0 3,-0.1 0, 0.0 -118,-0.1 -0.274 109.7 47.8 -47.9 142.6 5.3 0.5 12.0 1049 749 B G T 3 S+ 0 0 39 -121,-3.1 -119,-0.0 1,-0.4 2,-0.0 0.025 72.6 139.1 102.0 -24.0 7.2 2.4 9.4 1050 750 B T < - 0 0 23 -3,-1.7 -122,-2.7 -122,-0.2 -1,-0.4 -0.346 53.0-129.3 -51.8 125.6 4.3 2.2 6.8 1051 751 B R B -H 927 0P 203 -124,-0.2 -124,-0.3 -22,-0.1 -125,-0.1 -0.629 17.6-118.5 -81.4 140.4 4.2 5.6 5.2 1052 752 B L - 0 0 26 -126,-2.3 -24,-0.2 -2,-0.3 -23,-0.2 -0.264 36.7 -94.3 -65.3 160.9 0.8 7.4 5.0 1053 753 B G - 0 0 22 -26,-1.8 -1,-0.1 -27,-0.3 -26,-0.1 -0.240 57.4 -75.0 -67.9 167.6 -0.7 8.2 1.6 1054 754 B P - 0 0 116 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.369 44.9-123.5 -70.0 145.6 -0.1 11.7 0.1 1055 755 B A - 0 0 102 -3,-0.1 2,-0.5 -2,-0.0 -136,-0.0 -0.812 21.4-158.9 -91.7 121.0 -2.0 14.6 1.6 1056 756 B V > 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115 -2,-0.3 -1,-0.1 1,-0.1 -167,-0.1 -0.084 360.0 360.0 -69.7 156.4 -26.5 22.2 6.0 1067 767 B T 0 0 177 -168,-0.0 -1,-0.1 -167,-0.0 -167,-0.0 0.522 360.0 360.0-131.2 360.0 -29.3 21.9 8.6 1068 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 1069 904 A M 0 0 22 0, 0.0 -1056,-1.7 0, 0.0 -1019,-0.1 0.000 360.0 360.0 360.0 360.0 -7.5 15.5 54.0