==== 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 3U1G . 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 . 1058 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 43709.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 729 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 53 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 88 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.5 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 . 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 . 102 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 393 37.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 36 3.4 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 4 2 2 2 6 4 4 1 1 0 0 2 0 2 2 0 0 6 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 5 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 4 7 0 1 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 5 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 1 239 A E 0 0 192 0, 0.0 2,-0.3 0, 0.0 267,-0.0 0.000 360.0 360.0 360.0 148.1 2.1 -11.0 43.8 2 240 A K - 0 0 56 39,-0.1 2,-0.5 267,-0.0 39,-0.3 -0.808 360.0 -69.6-146.0 179.8 1.4 -8.8 46.7 3 241 A V - 0 0 14 265,-2.3 2,-0.5 -2,-0.3 39,-0.2 -0.747 52.1-119.6 -79.5 125.7 -1.7 -7.6 48.6 4 242 A F E -a 42 0A 22 37,-3.1 39,-2.5 -2,-0.5 2,-0.6 -0.579 33.9-157.8 -65.7 120.1 -3.6 -5.2 46.4 5 243 A F E +a 43 0A 0 -2,-0.5 268,-2.5 266,-0.3 269,-1.6 -0.910 17.7 171.9-114.9 111.8 -3.6 -2.0 48.4 6 244 A V E -ab 44 274A 0 37,-1.8 39,-2.2 -2,-0.6 2,-0.3 -0.973 8.5-173.2-122.5 139.1 -6.3 0.6 47.8 7 245 A T E -ab 45 275A 0 267,-2.1 269,-2.6 -2,-0.4 39,-0.2 -0.881 17.5-150.3-129.4 157.5 -6.9 3.7 49.8 8 246 A S E - 0 0 0 37,-1.5 269,-0.1 -2,-0.3 17,-0.1 -0.738 44.7 -87.5-108.2 167.8 -9.3 6.7 50.3 9 247 A P E - 0 0 5 0, 0.0 38,-0.6 0, 0.0 2,-0.5 -0.377 41.0-117.2 -61.6 157.7 -8.2 10.0 51.5 10 248 A I E -a 47 0A 0 36,-0.2 38,-0.3 38,-0.1 2,-0.2 -0.906 39.0-130.7 -96.3 129.0 -8.3 10.4 55.3 11 249 A Y E -a 48 0A 8 36,-2.2 38,-3.0 -2,-0.5 2,-0.1 -0.537 9.5-110.9 -92.9 143.4 -10.9 13.1 56.0 12 250 A Y E -a 49 0A 13 1050,-1.6 3,-0.4 -2,-0.2 38,-0.2 -0.456 21.1-147.3 -62.6 140.0 -10.7 16.2 58.2 13 251 A V + 0 0 0 36,-1.1 60,-0.1 1,-0.2 -1,-0.1 -0.077 65.9 113.9-102.8 32.4 -12.9 15.8 61.3 14 252 A N S S+ 0 0 55 2,-0.1 2,-0.3 59,-0.1 -1,-0.2 0.717 87.5 11.0 -71.2 -24.6 -13.8 19.5 61.5 15 253 A A S S- 0 0 50 -3,-0.4 3,-0.1 1,-0.0 -1,-0.1 -0.918 97.8 -68.3-147.0 174.2 -17.4 18.6 60.7 16 254 A A - 0 0 48 -2,-0.3 -2,-0.1 1,-0.1 58,-0.1 -0.203 60.9 -90.8 -65.6 153.2 -19.8 15.7 60.3 17 255 A P + 0 0 28 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.308 52.7 174.4 -64.5 148.9 -19.3 13.2 57.4 18 256 A H >> - 0 0 84 -3,-0.1 4,-2.1 306,-0.1 3,-0.9 -0.818 47.6 -67.7-145.3-175.0 -21.2 14.0 54.2 19 257 A I H 3> S+ 0 0 8 304,-0.4 4,-3.0 1,-0.3 5,-0.2 0.793 122.6 59.5 -53.1 -38.7 -21.6 12.8 50.6 20 258 A G H 3> S+ 0 0 18 2,-0.2 4,-2.3 1,-0.2 -1,-0.3 0.930 110.6 41.9 -56.4 -45.4 -18.1 13.8 49.5 21 259 A H H <> S+ 0 0 24 -3,-0.9 4,-2.3 2,-0.2 5,-0.2 0.920 115.0 50.4 -67.3 -44.9 -16.5 11.4 52.1 22 260 A V H X S+ 0 0 3 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.887 111.5 49.6 -62.1 -38.5 -19.1 8.7 51.3 23 261 A Y H X S+ 0 0 11 -4,-3.0 4,-1.9 -5,-0.2 -2,-0.2 0.944 111.2 46.7 -65.0 -52.4 -18.4 9.0 47.6 24 262 A S H X S+ 0 0 6 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.899 114.8 46.7 -58.8 -44.8 -14.5 8.8 47.9 25 263 A T H X S+ 0 0 0 -4,-2.3 4,-3.0 1,-0.2 -1,-0.2 0.890 108.6 56.8 -66.9 -37.7 -14.7 5.8 50.2 26 264 A L H X S+ 0 0 3 -4,-2.0 4,-2.9 -5,-0.2 -2,-0.2 0.891 106.2 49.0 -56.6 -45.5 -17.3 4.1 48.0 27 265 A I H X S+ 0 0 14 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.941 112.7 48.4 -59.9 -48.3 -14.9 4.3 45.0 28 266 A T H X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.924 113.0 49.0 -54.8 -45.2 -12.1 2.8 47.2 29 267 A D H X S+ 0 0 1 -4,-3.0 4,-2.8 1,-0.2 -2,-0.2 0.895 109.6 49.8 -64.8 -45.0 -14.5 0.2 48.3 30 268 A V H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 -1,-0.2 0.930 109.9 50.6 -62.3 -45.7 -15.6 -0.8 44.8 31 269 A I H X S+ 0 0 2 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.960 113.4 46.3 -58.0 -49.2 -12.0 -1.1 43.6 32 270 A G H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.919 111.1 51.9 -57.7 -45.9 -11.2 -3.4 46.6 33 271 A R H X S+ 0 0 43 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.898 106.9 53.6 -60.5 -41.1 -14.4 -5.5 46.1 34 272 A Y H X S+ 0 0 1 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.920 109.2 47.9 -60.7 -44.2 -13.5 -6.0 42.4 35 273 A H H <>S+ 0 0 5 -4,-1.8 5,-2.5 1,-0.2 -1,-0.2 0.859 109.9 52.1 -69.6 -31.6 -10.1 -7.4 43.2 36 274 A R H ><5S+ 0 0 48 -4,-2.2 3,-1.9 3,-0.2 -1,-0.2 0.905 106.3 55.0 -65.3 -38.6 -11.5 -9.7 45.9 37 275 A V H 3<5S+ 0 0 20 -4,-2.3 460,-3.8 1,-0.3 -2,-0.2 0.852 103.2 55.5 -63.6 -33.1 -13.9 -11.0 43.3 38 276 A K T 3<5S- 0 0 39 -4,-1.7 460,-0.7 458,-0.2 -1,-0.3 0.513 125.1-108.6 -71.9 -4.9 -10.9 -11.8 41.1 39 277 A G T < 5S+ 0 0 49 -3,-1.9 -3,-0.2 1,-0.3 2,-0.2 0.632 71.7 143.1 85.9 16.9 -9.6 -13.8 44.1 40 278 A E < - 0 0 51 -5,-2.5 2,-0.4 -6,-0.1 -1,-0.3 -0.507 59.2-105.2 -87.3 153.2 -6.8 -11.4 45.0 41 279 A R - 0 0 114 -39,-0.3 -37,-3.1 -2,-0.2 2,-0.4 -0.666 47.4-172.0 -69.2 130.9 -5.6 -10.4 48.4 42 280 A V E -a 4 0A 19 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.970 25.1-173.0-131.7 141.3 -6.9 -6.9 49.2 43 281 A F E -a 5 0A 9 -39,-2.5 -37,-1.8 -2,-0.4 2,-0.4 -0.941 15.1-170.3-128.2 112.2 -6.3 -4.4 51.9 44 282 A A E -a 6 0A 0 -2,-0.4 45,-1.5 -39,-0.2 46,-1.3 -0.882 7.7-164.1-107.4 135.5 -8.7 -1.4 51.6 45 283 A L E +ac 7 90A 0 -39,-2.2 -37,-1.5 -2,-0.4 2,-0.3 -0.916 19.2 152.6-128.9 141.8 -8.0 1.6 53.8 46 284 A T E + c 0 91A 2 44,-2.0 46,-2.7 -2,-0.4 2,-0.3 -0.883 15.8 126.2-147.9 179.1 -9.9 4.7 55.0 47 285 A G E -ac 10 92A 0 -38,-0.6 -36,-2.2 44,-0.3 2,-0.4 -1.000 45.0 -58.5 160.4-159.2 -9.9 7.0 58.0 48 286 A T E -ac 11 93A 0 44,-2.4 46,-1.6 -38,-0.3 2,-0.7 -0.960 20.9-142.2-134.2 143.0 -9.7 10.5 59.5 49 287 A D E +a 12 0A 0 -38,-3.0 -36,-1.1 -2,-0.4 44,-0.0 -0.914 31.5 168.8-104.5 107.6 -7.2 13.3 59.5 50 288 A E + 0 0 0 -2,-0.7 -1,-0.1 -38,-0.2 2,-0.1 0.532 40.5 75.1-112.6 -11.8 -7.4 14.6 63.0 51 289 A H + 0 0 4 184,-0.1 4,-0.4 4,-0.1 171,-0.2 -0.380 60.8 67.4 -93.9 175.8 -4.5 17.0 63.7 52 290 A G S > S- 0 0 0 169,-2.8 4,-2.7 166,-0.2 5,-0.2 -0.187 85.3 -72.0 105.4 170.7 -3.9 20.6 62.6 53 291 A Q H > S+ 0 0 21 2,-0.2 4,-3.2 1,-0.2 5,-0.3 0.902 123.8 56.7 -69.6 -44.8 -5.2 24.1 63.0 54 292 A K H > S+ 0 0 34 73,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.968 115.4 37.2 -48.8 -59.8 -8.3 23.5 61.0 55 293 A V H > S+ 0 0 0 -4,-0.4 4,-2.0 1,-0.2 -2,-0.2 0.917 117.0 51.0 -63.4 -46.5 -9.4 20.7 63.3 56 294 A A H X S+ 0 0 7 -4,-2.7 4,-1.5 1,-0.2 -1,-0.2 0.868 112.8 46.5 -59.5 -39.9 -8.1 22.3 66.5 57 295 A E H X S+ 0 0 60 -4,-3.2 4,-2.2 2,-0.2 -1,-0.2 0.862 108.3 54.6 -75.3 -34.0 -10.0 25.6 65.7 58 296 A A H X S+ 0 0 21 -4,-2.3 4,-1.1 -5,-0.3 -2,-0.2 0.869 110.0 49.0 -61.8 -34.8 -13.2 23.7 64.8 59 297 A A H <>S+ 0 0 0 -4,-2.0 5,-2.3 2,-0.2 -2,-0.2 0.846 109.3 51.6 -71.3 -36.2 -13.0 22.1 68.3 60 298 A K H ><5S+ 0 0 162 -4,-1.5 3,-1.4 3,-0.2 -2,-0.2 0.901 105.4 55.5 -65.5 -41.3 -12.4 25.5 69.9 61 299 A Q H 3<5S+ 0 0 170 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.807 109.2 46.4 -64.8 -30.5 -15.5 26.9 68.2 62 300 A K T 3<5S- 0 0 151 -4,-1.1 -1,-0.3 -5,-0.1 -2,-0.2 0.446 114.0-123.9 -84.8 -2.6 -17.6 24.1 69.7 63 301 A Q T < 5 + 0 0 179 -3,-1.4 2,-0.3 1,-0.2 -3,-0.2 0.926 68.1 122.7 59.4 49.8 -15.9 24.8 73.1 64 302 A V < - 0 0 65 -5,-2.3 -1,-0.2 3,-0.0 -2,-0.1 -0.955 69.5 -88.3-137.3 154.1 -14.6 21.3 73.5 65 303 A S > - 0 0 44 -2,-0.3 4,-3.1 1,-0.1 5,-0.2 -0.353 33.0-128.0 -53.9 136.3 -11.3 19.4 74.0 66 304 A P H > S+ 0 0 39 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.842 111.3 52.5 -56.8 -35.1 -9.5 18.4 70.8 67 305 A Y H > S+ 0 0 161 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.949 114.2 41.1 -65.5 -50.3 -9.3 14.9 72.1 68 306 A D H > S+ 0 0 107 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.868 117.0 49.2 -65.2 -40.2 -13.0 14.7 72.8 69 307 A F H X S+ 0 0 23 -4,-3.1 4,-2.5 2,-0.2 5,-0.3 0.947 112.6 45.3 -66.3 -49.7 -14.0 16.5 69.6 70 308 A T H X S+ 0 0 1 -4,-2.4 4,-3.0 -5,-0.2 5,-0.2 0.917 114.8 48.6 -62.8 -43.7 -11.8 14.3 67.3 71 309 A T H X S+ 0 0 74 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.909 112.3 48.5 -60.9 -45.4 -13.0 11.1 68.9 72 310 A A H X S+ 0 0 58 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.952 117.0 40.9 -59.5 -49.5 -16.7 12.1 68.7 73 311 A V H X S+ 0 0 6 -4,-2.5 4,-2.2 2,-0.2 3,-0.3 0.924 112.0 54.2 -71.8 -44.0 -16.5 13.1 65.0 74 312 A A H X S+ 0 0 1 -4,-3.0 4,-2.6 -5,-0.3 -1,-0.2 0.916 106.2 56.0 -51.0 -43.2 -14.3 10.1 64.1 75 313 A G H X S+ 0 0 35 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.885 105.0 50.9 -54.8 -42.8 -17.1 8.1 65.7 76 314 A E H X S+ 0 0 96 -4,-1.5 4,-2.2 -3,-0.3 -1,-0.2 0.867 109.5 50.5 -64.2 -39.3 -19.6 9.7 63.4 77 315 A F H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.925 112.0 47.2 -62.4 -46.0 -17.4 8.8 60.4 78 316 A K H X S+ 0 0 86 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.926 113.1 48.3 -62.3 -45.4 -17.1 5.2 61.5 79 317 A K H X S+ 0 0 162 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.910 112.4 49.3 -61.1 -44.7 -20.9 5.0 62.2 80 318 A C H X S+ 0 0 17 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.942 113.1 45.2 -60.3 -49.8 -21.6 6.5 58.7 81 319 A F H <>S+ 0 0 12 -4,-2.5 5,-1.1 2,-0.2 4,-0.4 0.851 112.1 52.5 -65.7 -34.1 -19.3 4.1 56.9 82 320 A E H ><5S+ 0 0 157 -4,-2.4 3,-1.5 1,-0.2 -1,-0.2 0.951 110.7 47.8 -62.0 -47.9 -20.6 1.1 58.9 83 321 A Q H 3<5S+ 0 0 93 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.819 103.8 61.2 -65.6 -31.4 -24.1 2.1 57.9 84 322 A M T 3<5S- 0 0 4 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.578 105.8-132.0 -73.9 -9.5 -23.0 2.5 54.2 85 323 A D T < 5 + 0 0 37 -3,-1.5 -3,-0.2 -4,-0.4 2,-0.1 0.929 44.6 161.9 62.9 48.9 -22.1 -1.2 54.2 86 324 A Y < - 0 0 24 -5,-1.1 -1,-0.1 2,-0.0 -60,-0.1 -0.360 43.2-130.5 -81.5 175.0 -18.6 -1.0 52.7 87 325 A S + 0 0 42 -2,-0.1 2,-0.3 0, 0.0 -43,-0.2 -0.516 45.3 157.9-125.2 60.4 -16.0 -3.7 53.0 88 326 A I - 0 0 41 1,-0.1 -43,-0.2 -7,-0.1 3,-0.1 -0.690 34.9-149.2 -85.1 137.9 -13.1 -1.6 54.1 89 327 A D S S+ 0 0 57 -45,-1.5 2,-0.3 -2,-0.3 -44,-0.2 0.759 73.4 12.7 -83.9 -25.7 -10.4 -3.5 56.0 90 328 A Y E -c 45 0A 19 -46,-1.3 -44,-2.0 2,-0.0 2,-0.6 -0.967 52.8-152.3-157.6 140.9 -9.2 -0.8 58.3 91 329 A F E -c 46 0A 30 164,-0.4 -44,-0.3 -2,-0.3 2,-0.3 -0.944 26.2-161.5-112.3 109.9 -10.1 2.6 59.6 92 330 A I E -c 47 0A 0 -46,-2.7 -44,-2.4 -2,-0.6 2,-0.4 -0.654 9.6-163.7 -99.7 147.0 -7.1 4.7 60.6 93 331 A R E > -c 48 0A 51 -2,-0.3 3,-2.1 -46,-0.2 6,-0.2 -0.999 21.0-139.0-128.3 131.2 -6.9 7.8 62.8 94 332 A T T 3 S+ 0 0 0 -46,-1.6 -45,-0.1 -2,-0.4 -1,-0.1 0.588 101.9 66.8 -72.1 -7.6 -3.9 10.0 62.8 95 333 A T T 3 S+ 0 0 32 4,-0.1 -1,-0.3 -44,-0.0 2,-0.1 0.506 75.0 119.1 -82.0 -9.2 -4.1 10.4 66.6 96 334 A N <> - 0 0 33 -3,-2.1 4,-1.9 1,-0.1 3,-0.1 -0.370 70.0-134.0 -58.0 133.5 -3.3 6.7 66.8 97 335 A E H > S+ 0 0 123 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.837 103.6 53.4 -62.6 -35.4 -0.0 6.2 68.7 98 336 A Q H > S+ 0 0 60 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.867 106.5 52.2 -70.9 -36.0 1.4 3.8 66.1 99 337 A H H > S+ 0 0 0 -6,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.921 105.7 56.4 -60.0 -43.4 0.8 6.3 63.3 100 338 A K H X S+ 0 0 35 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.915 104.7 50.9 -53.2 -49.2 2.6 8.8 65.3 101 339 A A H X S+ 0 0 43 -4,-1.6 4,-2.0 1,-0.2 -1,-0.2 0.868 109.6 50.9 -57.2 -40.1 5.7 6.6 65.5 102 340 A V H X S+ 0 0 0 -4,-1.6 4,-2.9 2,-0.2 5,-0.2 0.918 108.1 51.8 -68.1 -43.4 5.7 6.1 61.7 103 341 A V H X S+ 0 0 2 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.928 111.1 47.3 -56.5 -46.5 5.5 9.8 61.1 104 342 A K H X S+ 0 0 85 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.885 112.3 51.1 -63.9 -37.0 8.5 10.4 63.4 105 343 A E H X S+ 0 0 70 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.909 111.2 46.3 -66.6 -43.6 10.3 7.6 61.6 106 344 A L H X S+ 0 0 1 -4,-2.9 4,-2.7 2,-0.2 5,-0.2 0.932 111.7 52.3 -65.6 -44.4 9.6 9.0 58.1 107 345 A W H X S+ 0 0 9 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.927 108.1 50.8 -53.3 -49.1 10.7 12.5 59.3 108 346 A T H X S+ 0 0 52 -4,-2.2 4,-3.2 2,-0.2 -1,-0.2 0.881 109.0 51.2 -60.3 -41.4 13.9 11.2 60.6 109 347 A K H X S+ 0 0 68 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.955 110.5 49.0 -57.7 -51.9 14.6 9.4 57.3 110 348 A L H <>S+ 0 0 0 -4,-2.7 5,-2.2 1,-0.2 4,-0.4 0.884 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48.6 -65.5 -38.9 -27.9 7.5 54.5 327 567 A E H > S+ 0 0 131 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.899 113.5 46.4 -68.6 -39.4 -31.3 9.2 54.1 328 568 A K H X S+ 0 0 27 -4,-2.3 4,-3.4 2,-0.2 5,-0.5 0.883 112.6 51.3 -66.7 -37.2 -31.3 8.8 50.3 329 569 A A H X S+ 0 0 1 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.865 109.7 48.2 -68.5 -38.4 -30.1 5.1 50.8 330 570 A E H < S+ 0 0 129 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.844 116.7 46.8 -66.2 -34.3 -33.0 4.4 53.1 331 571 A E H < S+ 0 0 102 -4,-1.7 -2,-0.2 -5,-0.2 -3,-0.2 0.974 133.5 9.6 -69.7 -57.6 -35.3 6.1 50.6 332 572 A F H < S- 0 0 17 -4,-3.4 -3,-0.2 1,-0.2 -2,-0.2 0.599 116.3 -85.2-105.2 -16.7 -34.1 4.4 47.3 333 573 A G X - 0 0 25 -4,-1.7 4,-2.6 -5,-0.5 -1,-0.2 -0.108 25.9-106.2 118.5 144.4 -31.8 1.6 48.5 334 574 A Y H > S+ 0 0 45 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.967 119.6 39.5 -68.5 -51.8 -28.2 1.2 49.4 335 575 A D H > S+ 0 0 6 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.896 116.1 53.5 -64.5 -38.8 -27.0 -0.6 46.2 336 576 A A H > S+ 0 0 10 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.942 110.1 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-0.649 72.8 174.5 -93.8 73.6 -38.4 -21.7 33.2 384 624 A V T 3 S+ 0 0 82 -2,-1.2 -1,-0.2 1,-0.3 -4,-0.1 0.789 74.2 45.6 -57.9 -32.6 -41.0 -24.4 33.8 385 625 A N T 3 S- 0 0 125 -3,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.451 102.4-127.7 -93.2 -0.6 -38.5 -26.9 35.4 386 626 A G S < S+ 0 0 28 -3,-1.7 126,-2.6 1,-0.2 2,-0.3 0.892 72.4 96.1 57.9 43.6 -36.8 -24.3 37.7 387 627 A E B S-O 511 0G 67 124,-0.3 124,-0.2 121,-0.0 -1,-0.2 -0.916 86.1 -85.4-148.8 172.1 -33.3 -25.2 36.5 388 628 A W - 0 0 0 122,-2.3 121,-3.0 -2,-0.3 122,-0.1 -0.801 53.1-141.0 -80.0 113.1 -30.5 -24.4 34.1 389 629 A P - 0 0 10 0, 0.0 121,-0.1 0, 0.0 -6,-0.0 -0.350 13.6-109.9 -77.0 160.4 -31.4 -26.2 31.0 390 630 A S - 0 0 68 118,-0.1 2,-0.1 -2,-0.0 67,-0.1 -0.778 41.6-124.3 -82.4 123.9 -29.0 -28.0 28.7 391 631 A P - 0 0 33 0, 0.0 3,-0.1 0, 0.0 66,-0.1 -0.406 17.0-149.0 -74.3 149.9 -28.7 -25.9 25.5 392 632 A A - 0 0 26 61,-0.4 62,-0.0 1,-0.3 61,-0.0 -0.128 57.0 -33.2 -91.0-162.8 -29.4 -27.4 22.0 393 633 A A - 0 0 74 1,-0.1 2,-0.4 -2,-0.1 -1,-0.3 -0.213 66.1-124.1 -59.7 141.8 -27.6 -26.1 18.9 394 634 A Y - 0 0 75 -3,-0.1 2,-0.1 4,-0.1 324,-0.1 -0.710 17.3-146.4 -88.3 136.3 -26.7 -22.4 18.7 395 635 A T > - 0 0 14 -2,-0.4 4,-2.5 322,-0.1 5,-0.1 -0.420 34.5 -99.6 -84.8 174.0 -27.9 -20.2 15.9 396 636 A E H > S+ 0 0 34 2,-0.2 4,-2.4 1,-0.2 555,-0.2 0.882 126.6 50.4 -62.8 -40.0 -25.8 -17.3 14.6 397 637 A E H > S+ 0 0 39 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.929 108.5 52.6 -62.3 -46.0 -27.9 -14.8 16.6 398 638 A D H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.941 111.3 48.4 -51.4 -48.8 -27.3 -17.0 19.7 399 639 A E H X S+ 0 0 72 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.876 104.1 57.3 -64.8 -38.3 -23.6 -16.9 19.0 400 640 A S H X S+ 0 0 11 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.926 112.6 42.8 -58.3 -42.1 -23.5 -13.1 18.5 401 641 A L H X S+ 0 0 5 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.921 111.8 53.0 -70.4 -44.3 -24.9 -12.7 22.0 402 642 A I H X S+ 0 0 9 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.918 107.0 54.6 -53.6 -43.7 -22.7 -15.5 23.5 403 643 A Q H X S+ 0 0 19 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.900 105.7 50.7 -60.4 -42.1 -19.7 -13.6 22.0 404 644 A L H X S+ 0 0 35 -4,-1.6 4,-1.4 1,-0.2 -1,-0.2 0.904 111.3 48.9 -61.9 -40.6 -20.7 -10.4 23.8 405 645 A I H < S+ 0 0 1 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.895 111.3 48.9 -66.6 -40.6 -20.9 -12.2 27.1 406 646 A K H < S+ 0 0 117 -4,-2.5 4,-0.4 1,-0.2 -1,-0.2 0.817 113.4 47.5 -67.4 -33.8 -17.5 -13.9 26.6 407 647 A D H X S+ 0 0 20 -4,-2.1 4,-1.7 -5,-0.2 3,-0.2 0.736 94.5 79.1 -77.3 -24.7 -15.9 -10.6 25.7 408 648 A L H X S+ 0 0 6 -4,-1.4 4,-3.2 1,-0.2 5,-0.4 0.897 86.1 53.6 -57.9 -50.7 -17.4 -8.7 28.6 409 649 A P H > S+ 0 0 11 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.903 109.8 49.6 -51.4 -45.9 -15.1 -9.8 31.5 410 650 A G H > S+ 0 0 30 -4,-0.4 4,-1.8 -3,-0.2 -2,-0.2 0.884 115.9 42.0 -58.7 -42.1 -12.0 -8.7 29.5 411 651 A T H X S+ 0 0 15 -4,-1.7 4,-2.1 -3,-0.3 -1,-0.2 0.934 115.2 48.1 -74.1 -47.9 -13.5 -5.3 28.8 412 652 A A H X S+ 0 0 0 -4,-3.2 4,-2.7 1,-0.2 -2,-0.2 0.885 109.5 56.3 -59.7 -40.0 -15.0 -4.7 32.2 413 653 A D H X S+ 0 0 28 -4,-2.5 4,-1.6 -5,-0.4 -1,-0.2 0.931 105.9 48.4 -58.6 -51.3 -11.6 -5.8 33.7 414 654 A H H X S+ 0 0 24 -4,-1.8 4,-0.9 1,-0.2 3,-0.4 0.936 112.3 50.0 -55.2 -45.6 -9.6 -3.2 31.8 415 655 A Y H ><>S+ 0 0 25 -4,-2.1 5,-3.0 1,-0.2 3,-0.8 0.914 108.7 51.0 -62.9 -42.5 -12.1 -0.5 32.9 416 656 A Y H 3<5S+ 0 0 4 -4,-2.7 -1,-0.2 3,-0.2 -2,-0.2 0.790 111.1 50.8 -62.3 -27.1 -11.9 -1.5 36.5 417 657 A L H 3<5S+ 0 0 35 -4,-1.6 -1,-0.2 -3,-0.4 -2,-0.2 0.592 108.7 48.4 -89.2 -12.9 -8.1 -1.3 36.3 418 658 A I T <<5S- 0 0 8 -4,-0.9 -1,-0.2 -3,-0.8 512,-0.1 0.947 118.5-122.4 -55.4 -51.0 -7.9 2.1 34.8 419 659 A P T 5 + 0 0 5 0, 0.0 2,-0.3 0, 0.0 -3,-0.2 0.606 68.0 141.6 -88.2 143.2 -9.8 2.6 37.1 420 660 A D >< + 0 0 14 -5,-3.0 4,-1.5 1,-0.1 -3,-0.1 -0.774 18.8 178.0-140.9 92.2 -12.9 4.0 35.4 421 661 A I H > S+ 0 0 15 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.884 78.0 58.8 -68.5 -40.0 -15.9 2.5 37.2 422 662 A Q H > S+ 0 0 36 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.923 105.9 48.7 -53.2 -48.6 -18.5 4.3 35.1 423 663 A K H > S+ 0 0 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1,-0.2 -2,-0.2 0.932 111.1 48.9 -63.1 -43.2 -16.8 6.4 19.1 967 674 B A H X S+ 0 0 30 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.886 109.9 51.9 -65.1 -37.3 -14.5 4.8 21.7 968 675 B I H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.921 110.0 48.9 -64.5 -45.4 -11.4 5.7 19.5 969 676 B N H X S+ 0 0 18 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.869 110.0 50.8 -58.4 -41.4 -12.5 9.3 19.2 970 677 B A H X S+ 0 0 52 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.892 110.7 49.8 -64.8 -41.1 -13.1 9.6 23.0 971 678 B Y H X S+ 0 0 8 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.917 111.5 48.6 -61.5 -44.9 -9.6 8.2 23.6 972 679 B V H X S+ 0 0 2 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.953 112.2 48.1 -61.1 -48.6 -8.1 10.7 21.1 973 680 B T H < S+ 0 0 80 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.859 114.4 48.9 -57.8 -36.4 -10.0 13.6 22.8 974 681 B D H < S+ 0 0 56 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.854 114.2 42.0 -72.6 -40.0 -8.8 12.2 26.1 975 682 B M H < S- 0 0 0 -4,-2.5 5,-0.2 -5,-0.1 -2,-0.2 0.639 89.4-152.0 -86.8 -13.4 -5.1 11.9 25.1 976 683 B A >X - 0 0 2 -4,-1.8 3,-2.1 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48.0 -55.7 -47.0 -4.2 4.4 13.2 997 704 B E H X S+ 0 0 0 -4,-2.7 4,-2.2 -5,-0.3 -1,-0.2 0.876 111.6 50.4 -66.6 -35.1 -4.6 0.7 13.8 998 705 B G H X S+ 0 0 0 -4,-2.4 4,-2.3 -5,-0.2 5,-0.2 0.904 110.4 49.1 -66.2 -43.3 -8.2 1.2 15.2 999 706 B V H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.891 111.1 51.8 -61.3 -39.7 -9.1 3.2 12.1 1000 707 B R H X S+ 0 0 0 -4,-2.4 4,-2.7 -5,-0.2 -2,-0.2 0.947 111.8 43.9 -62.4 -51.0 -7.7 0.5 9.9 1001 708 B V H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.918 115.8 46.6 -64.9 -45.5 -9.6 -2.3 11.5 1002 709 B T H X S+ 0 0 0 -4,-2.3 4,-1.5 2,-0.2 -1,-0.2 0.900 113.2 51.1 -62.4 -38.5 -12.9 -0.4 11.6 1003 710 B T H X S+ 0 0 2 -4,-2.3 4,-0.7 -5,-0.2 3,-0.2 0.929 107.0 53.8 -66.9 -41.0 -12.4 0.6 8.0 1004 711 B L H >< S+ 0 0 0 -4,-2.7 3,-1.2 1,-0.2 -2,-0.2 0.950 111.1 44.7 -53.4 -53.0 -11.8 -2.9 7.0 1005 712 B L H 3< S+ 0 0 1 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.717 115.2 48.6 -71.4 -20.0 -15.1 -4.1 8.5 1006 713 B L H >X S+ 0 0 3 -4,-1.5 4,-3.1 -3,-0.2 3,-1.2 0.446 84.0 94.0 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