==== 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 4EGA . 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 . 1053 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42888.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 746 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 55 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 85 8.1 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 . 2 0.2 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 . 42 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 104 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 397 37.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 40 3.8 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 1 2 2 5 5 4 0 3 0 0 2 1 2 0 1 0 6 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 1 3 1 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 . 6 4 7 0 1 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 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 1 238 A V 0 0 189 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 141.5 5.1 10.1 -41.9 2 239 A E + 0 0 120 3,-0.0 2,-0.3 39,-0.0 39,-0.0 -0.531 360.0 146.5 -72.7 118.5 2.3 11.2 -44.2 3 240 A K - 0 0 48 -2,-0.4 2,-0.5 39,-0.1 39,-0.3 -0.804 56.8 -76.3-135.4-178.6 1.7 8.6 -46.9 4 241 A V - 0 0 13 264,-2.7 2,-0.4 -2,-0.3 39,-0.2 -0.726 47.9-117.3 -85.0 127.8 -1.4 7.4 -48.8 5 242 A F E -a 43 0A 27 37,-2.9 39,-2.1 -2,-0.5 2,-0.6 -0.543 34.8-161.4 -64.6 119.1 -3.5 5.2 -46.6 6 243 A F E +a 44 0A 0 -2,-0.4 267,-2.9 265,-0.2 268,-1.6 -0.936 16.4 170.0-114.5 111.5 -3.4 1.9 -48.6 7 244 A V E -ab 45 274A 0 37,-1.6 39,-1.8 -2,-0.6 2,-0.3 -0.958 10.7-170.3-120.6 139.9 -6.2 -0.6 -47.8 8 245 A T E -ab 46 275A 0 266,-2.1 268,-2.9 -2,-0.4 39,-0.2 -0.941 17.2-151.9-132.6 149.8 -6.7 -3.8 -50.0 9 246 A S E - 0 0 1 37,-2.1 2,-0.1 -2,-0.3 268,-0.1 -0.615 43.3 -92.9 -97.8 171.8 -9.2 -6.6 -50.4 10 247 A P E - 0 0 0 0, 0.0 38,-0.6 0, 0.0 2,-0.5 -0.499 38.5-114.9 -75.1 160.4 -8.1 -9.9 -51.7 11 248 A I E -a 48 0A 0 36,-0.2 38,-0.3 -2,-0.1 2,-0.2 -0.888 36.3-133.5 -98.4 127.3 -8.4 -10.5 -55.4 12 249 A Y E -a 49 0A 0 36,-2.0 38,-3.3 -2,-0.5 2,-0.1 -0.546 12.9-110.0 -93.0 141.8 -10.9 -13.2 -56.0 13 250 A Y E -a 50 0A 4 1045,-2.0 3,-0.4 36,-0.2 38,-0.2 -0.486 22.5-144.2 -62.9 140.3 -10.6 -16.2 -58.4 14 251 A V + 0 0 0 36,-1.4 60,-0.2 1,-0.2 -1,-0.1 -0.126 66.8 114.1-103.5 34.8 -13.0 -15.8 -61.4 15 252 A N S S+ 0 0 52 1,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.604 86.5 14.9 -74.0 -15.9 -13.9 -19.5 -61.7 16 253 A A S S- 0 0 28 -3,-0.4 -1,-0.1 1,-0.0 3,-0.1 -0.985 97.5 -71.3-156.9 160.2 -17.5 -18.7 -60.7 17 254 A A - 0 0 35 -2,-0.3 2,-0.1 1,-0.1 -2,-0.1 -0.007 59.2 -92.2 -49.6 152.5 -19.9 -15.7 -60.3 18 255 A P + 0 0 14 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.406 53.0 173.4 -62.7 146.7 -19.4 -13.2 -57.5 19 256 A H >> - 0 0 21 1,-0.1 3,-1.7 -3,-0.1 4,-1.5 -0.891 43.7 -58.9-143.2 170.9 -21.4 -14.0 -54.4 20 257 A I T 34 S+ 0 0 17 301,-0.5 2,-0.5 -2,-0.3 -1,-0.1 -0.171 121.2 46.3 -39.8 145.8 -21.9 -12.8 -50.8 21 258 A G T 3> S+ 0 0 0 1,-0.1 4,-2.1 -3,-0.1 -1,-0.2 -0.219 106.1 57.7 102.7 -51.2 -18.4 -13.1 -49.2 22 259 A H H <> S+ 0 0 8 -3,-1.7 4,-2.8 -2,-0.5 5,-0.2 0.898 111.9 46.7 -61.6 -47.5 -16.6 -11.5 -52.0 23 260 A V H X S+ 0 0 5 -4,-1.5 4,-2.6 2,-0.2 -3,-0.1 0.896 112.4 48.3 -60.6 -42.2 -19.0 -8.7 -51.2 24 261 A Y H > S+ 0 0 10 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.960 111.9 48.9 -66.3 -49.2 -18.3 -9.0 -47.5 25 262 A S H X S+ 0 0 0 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.935 115.5 43.7 -54.2 -48.6 -14.5 -9.0 -48.0 26 263 A T H X S+ 0 0 0 -4,-2.8 4,-3.1 1,-0.2 -1,-0.2 0.864 108.7 58.5 -70.9 -32.3 -14.7 -6.0 -50.2 27 264 A L H X S+ 0 0 4 -4,-2.6 4,-3.2 2,-0.2 5,-0.2 0.937 104.8 50.2 -59.3 -48.5 -17.2 -4.2 -47.9 28 265 A I H X S+ 0 0 10 -4,-2.5 4,-2.1 2,-0.2 5,-0.3 0.925 112.3 48.0 -55.0 -42.9 -14.6 -4.4 -45.1 29 266 A T H X S+ 0 0 0 -4,-1.7 4,-2.3 -5,-0.2 -2,-0.2 0.941 113.5 48.3 -63.7 -41.2 -12.1 -3.0 -47.5 30 267 A D H X S+ 0 0 2 -4,-3.1 4,-2.7 2,-0.2 -2,-0.2 0.879 110.3 49.7 -68.2 -40.5 -14.5 -0.2 -48.5 31 268 A V H X S+ 0 0 2 -4,-3.2 4,-3.0 2,-0.2 5,-0.2 0.951 111.5 47.4 -65.1 -49.3 -15.5 0.7 -44.9 32 269 A I H X S+ 0 0 2 -4,-2.1 4,-2.0 -5,-0.2 5,-0.2 0.958 115.1 49.1 -54.2 -48.9 -11.9 1.0 -43.7 33 270 A G H X S+ 0 0 0 -4,-2.3 4,-1.8 -5,-0.3 -2,-0.2 0.935 111.7 47.6 -55.5 -47.9 -11.2 3.1 -46.8 34 271 A R H X S+ 0 0 39 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.892 108.2 54.1 -65.2 -41.6 -14.2 5.3 -46.2 35 272 A Y H X S+ 0 0 0 -4,-3.0 4,-1.3 1,-0.2 -1,-0.2 0.914 107.4 50.2 -61.7 -43.4 -13.5 6.0 -42.6 36 273 A H H <>S+ 0 0 5 -4,-2.0 5,-2.2 1,-0.2 -1,-0.2 0.848 107.9 54.8 -64.4 -32.2 -9.9 7.2 -43.3 37 274 A R H ><5S+ 0 0 52 -4,-1.8 3,-1.2 -5,-0.2 -1,-0.2 0.869 104.7 52.0 -67.0 -35.4 -11.4 9.5 -46.0 38 275 A V H 3<5S+ 0 0 20 -4,-1.8 457,-3.4 1,-0.3 -1,-0.2 0.771 103.9 59.2 -72.2 -21.3 -13.8 11.1 -43.4 39 276 A K T 3<5S- 0 0 38 -4,-1.3 457,-0.5 -5,-0.2 -1,-0.3 0.501 122.9-112.0 -76.0 -5.5 -10.6 11.6 -41.2 40 277 A G T < 5S+ 0 0 48 -3,-1.2 -3,-0.2 1,-0.3 -2,-0.1 0.499 70.9 140.2 89.6 5.5 -9.3 13.7 -44.1 41 278 A E < - 0 0 63 -5,-2.2 2,-0.3 1,-0.1 -1,-0.3 -0.374 59.9-104.9 -78.7 157.5 -6.5 11.3 -45.0 42 279 A R - 0 0 102 -39,-0.3 -37,-2.9 -2,-0.1 2,-0.3 -0.671 46.8-168.9 -73.9 138.0 -5.5 10.3 -48.6 43 280 A V E -a 5 0A 19 -2,-0.3 2,-0.3 -39,-0.2 -37,-0.2 -0.909 27.3-175.9-131.5 152.3 -6.7 6.9 -49.4 44 281 A F E -a 6 0A 11 -39,-2.1 -37,-1.6 -2,-0.3 2,-0.4 -0.797 13.3-172.0-147.0 106.0 -6.3 4.2 -52.1 45 282 A A E -a 7 0A 0 -2,-0.3 46,-1.2 43,-0.2 45,-1.1 -0.831 10.5-162.1 -98.6 137.1 -8.5 1.2 -51.7 46 283 A L E +ac 8 91A 0 -39,-1.8 -37,-2.1 -2,-0.4 2,-0.3 -0.935 19.1 151.9-127.3 143.2 -7.8 -1.7 -54.0 47 284 A T E + c 0 92A 1 44,-1.8 46,-3.0 -2,-0.4 2,-0.3 -0.902 12.2 119.7-151.2 178.8 -9.8 -4.7 -55.1 48 285 A G E -ac 11 93A 0 -38,-0.6 -36,-2.0 44,-0.3 2,-0.3 -0.999 46.9 -52.8 157.0-153.5 -10.0 -7.1 -58.1 49 286 A T E -ac 12 94A 0 44,-1.8 46,-1.4 -38,-0.3 2,-0.7 -0.941 23.2-136.9-134.0 146.1 -9.8 -10.6 -59.5 50 287 A D E +a 13 0A 0 -38,-3.3 -36,-1.4 -2,-0.3 44,-0.1 -0.905 33.9 166.0-100.6 111.6 -7.3 -13.5 -59.7 51 288 A E + 0 0 0 -2,-0.7 -1,-0.1 -38,-0.2 20,-0.1 0.692 42.2 72.7-113.0 -24.3 -7.5 -14.7 -63.3 52 289 A H + 0 0 2 183,-0.1 4,-0.4 4,-0.1 170,-0.2 -0.178 64.0 70.4 -79.5 177.7 -4.5 -17.0 -64.0 53 290 A G S > S- 0 0 1 168,-2.8 4,-2.3 165,-0.2 5,-0.2 0.019 84.3 -75.4 104.9 163.0 -4.0 -20.6 -62.8 54 291 A Q H > S+ 0 0 17 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.913 122.4 56.1 -59.9 -50.2 -5.1 -24.2 -63.1 55 292 A K H > S+ 0 0 27 73,-0.3 4,-1.3 1,-0.2 -1,-0.2 0.929 113.7 39.4 -46.0 -55.5 -8.3 -23.7 -61.0 56 293 A V H > S+ 0 0 0 -4,-0.4 4,-1.9 2,-0.2 -1,-0.2 0.892 115.5 51.1 -69.2 -41.6 -9.6 -20.9 -63.3 57 294 A A H X S+ 0 0 5 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.892 110.7 48.9 -62.6 -42.3 -8.5 -22.5 -66.6 58 295 A E H X S+ 0 0 51 -4,-2.9 4,-2.0 2,-0.2 -1,-0.2 0.770 109.5 52.4 -73.2 -25.2 -10.2 -25.8 -65.7 59 296 A A H X S+ 0 0 12 -4,-1.3 4,-0.5 -5,-0.3 -1,-0.2 0.865 111.6 46.9 -69.7 -38.9 -13.4 -23.8 -64.8 60 297 A A H ><>S+ 0 0 0 -4,-1.9 5,-2.1 2,-0.2 3,-0.7 0.888 112.5 49.7 -70.0 -39.5 -13.2 -22.2 -68.2 61 298 A K H ><5S+ 0 0 149 -4,-2.4 3,-2.2 1,-0.2 -2,-0.2 0.934 105.7 56.5 -64.1 -45.8 -12.6 -25.5 -69.9 62 299 A Q H 3<5S+ 0 0 151 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.614 109.8 46.2 -63.0 -14.9 -15.5 -27.1 -68.0 63 300 A K T <<5S- 0 0 145 -3,-0.7 -1,-0.3 -4,-0.5 -2,-0.2 0.287 113.7-120.1-105.2 5.1 -17.8 -24.4 -69.5 64 301 A Q T < 5S+ 0 0 185 -3,-2.2 2,-0.3 1,-0.2 -3,-0.2 0.921 71.9 120.9 57.4 49.6 -16.3 -24.9 -73.0 65 302 A V < - 0 0 66 -5,-2.1 -1,-0.2 3,-0.0 -2,-0.2 -0.950 69.0 -97.1-138.2 156.8 -15.0 -21.3 -73.3 66 303 A S > - 0 0 39 -2,-0.3 4,-3.1 1,-0.1 5,-0.2 -0.535 28.2-127.5 -74.0 139.3 -11.6 -19.7 -73.8 67 304 A P H > S+ 0 0 34 0, 0.0 4,-3.2 0, 0.0 5,-0.4 0.897 111.1 56.5 -50.6 -44.0 -9.8 -18.5 -70.7 68 305 A Y H > S+ 0 0 170 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.953 114.3 37.7 -52.0 -54.5 -9.4 -15.1 -72.3 69 306 A D H > S+ 0 0 108 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.872 119.9 48.3 -66.6 -40.0 -13.2 -14.8 -72.9 70 307 A F H X S+ 0 0 25 -4,-3.1 4,-2.5 2,-0.2 5,-0.4 0.960 109.4 48.6 -67.9 -55.6 -14.1 -16.4 -69.6 71 308 A T H X S+ 0 0 2 -4,-3.2 4,-2.5 1,-0.2 5,-0.2 0.918 115.3 48.6 -52.8 -43.5 -11.8 -14.4 -67.3 72 309 A T H X S+ 0 0 76 -4,-1.7 4,-2.3 -5,-0.4 -1,-0.2 0.904 111.0 48.6 -62.3 -43.1 -13.1 -11.2 -69.0 73 310 A A H X S+ 0 0 56 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.941 117.3 39.9 -67.3 -45.3 -16.8 -12.2 -68.7 74 311 A V H X S+ 0 0 5 -4,-2.5 4,-2.2 2,-0.2 5,-0.2 0.905 111.3 57.8 -70.3 -41.8 -16.6 -13.0 -65.0 75 312 A A H X S+ 0 0 2 -4,-2.5 4,-2.1 -5,-0.4 -2,-0.2 0.935 107.4 50.0 -50.8 -46.3 -14.3 -10.1 -64.3 76 313 A G H X S+ 0 0 34 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.875 106.3 54.7 -58.4 -40.1 -17.1 -8.0 -65.7 77 314 A E H X S+ 0 0 95 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.863 108.4 49.0 -63.3 -38.1 -19.7 -9.7 -63.4 78 315 A F H X S+ 0 0 0 -4,-2.2 4,-3.1 2,-0.2 -2,-0.2 0.917 110.9 49.6 -65.8 -46.3 -17.5 -8.8 -60.4 79 316 A K H X S+ 0 0 79 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.910 112.9 46.6 -59.9 -47.0 -17.2 -5.1 -61.5 80 317 A K H X S+ 0 0 156 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.920 112.7 51.5 -59.1 -44.8 -21.0 -4.8 -62.1 81 318 A X H X S+ 0 0 33 -4,-2.1 4,-0.9 1,-0.2 -2,-0.2 0.941 113.5 43.3 -57.8 -47.9 -21.5 -6.5 -58.7 82 319 A F H <>S+ 0 0 12 -4,-3.1 5,-1.3 1,-0.2 4,-0.3 0.790 112.1 53.1 -75.1 -26.3 -19.2 -4.1 -57.0 83 320 A E H ><5S+ 0 0 150 -4,-2.4 3,-1.6 -5,-0.2 -1,-0.2 0.944 110.0 48.8 -65.2 -44.9 -20.7 -1.1 -58.8 84 321 A Q H 3<5S+ 0 0 98 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.631 103.4 60.3 -75.9 -12.9 -24.2 -2.1 -57.7 85 322 A M T 3<5S- 0 0 4 -4,-0.9 -1,-0.3 -5,-0.2 -2,-0.2 0.512 107.6-126.9 -87.9 -6.6 -23.1 -2.5 -54.1 86 323 A D T < 5 + 0 0 38 -3,-1.6 -3,-0.2 -4,-0.3 -2,-0.1 0.929 47.8 162.8 62.0 49.6 -22.1 1.2 -54.1 87 324 A Y < - 0 0 24 -5,-1.3 -1,-0.1 -4,-0.0 -60,-0.1 -0.269 39.6-135.6 -78.1 178.3 -18.5 0.8 -52.8 88 325 A S + 0 0 46 -2,-0.1 2,-0.4 0, 0.0 -43,-0.2 -0.483 40.5 158.9-134.9 63.2 -15.9 3.5 -53.1 89 326 A I - 0 0 40 1,-0.1 -43,-0.1 -7,-0.1 3,-0.1 -0.708 35.4-147.8 -87.2 136.7 -12.9 1.6 -54.3 90 327 A D S S+ 0 0 58 -45,-1.1 2,-0.3 -2,-0.4 -44,-0.2 0.809 76.2 12.0 -78.5 -29.5 -10.2 3.6 -56.1 91 328 A Y E -c 46 0A 15 -46,-1.2 -44,-1.8 2,-0.0 2,-0.6 -0.991 53.3-151.1-154.4 143.5 -9.1 0.8 -58.5 92 329 A F E -c 47 0A 33 163,-0.4 2,-0.4 -2,-0.3 -44,-0.3 -0.940 27.5-162.0-113.7 106.6 -10.2 -2.7 -59.7 93 330 A I E -c 48 0A 0 -46,-3.0 -44,-1.8 -2,-0.6 2,-0.4 -0.739 8.0-160.6-100.4 137.3 -7.0 -4.7 -60.7 94 331 A R E > -c 49 0A 52 -2,-0.4 3,-1.8 -46,-0.2 6,-0.2 -0.939 19.6-140.5-113.4 138.7 -7.0 -7.8 -62.9 95 332 A T T 3 S+ 0 0 0 -46,-1.4 -45,-0.1 -2,-0.4 -1,-0.1 0.667 102.9 66.0 -72.7 -15.5 -4.0 -10.2 -62.9 96 333 A T T 3 S+ 0 0 33 -47,-0.2 -1,-0.3 4,-0.1 2,-0.1 0.406 76.2 118.5 -79.6 -1.4 -4.4 -10.5 -66.7 97 334 A N <> - 0 0 30 -3,-1.8 4,-2.1 1,-0.1 5,-0.1 -0.428 69.4-134.0 -67.0 143.5 -3.4 -6.8 -66.9 98 335 A E H > S+ 0 0 119 2,-0.2 4,-1.4 1,-0.2 -1,-0.1 0.823 105.1 50.8 -74.6 -30.6 -0.1 -6.4 -68.9 99 336 A Q H > S+ 0 0 61 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.892 108.3 53.4 -72.5 -39.8 1.4 -4.0 -66.3 100 337 A H H > S+ 0 0 0 -6,-0.2 4,-2.1 1,-0.2 3,-0.2 0.952 106.1 52.8 -53.0 -51.5 0.6 -6.4 -63.6 101 338 A K H X S+ 0 0 45 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.877 106.7 54.0 -53.1 -40.0 2.4 -9.1 -65.5 102 339 A A H X S+ 0 0 34 -4,-1.4 4,-1.9 1,-0.2 -1,-0.2 0.903 106.6 50.2 -60.0 -45.9 5.4 -6.7 -65.7 103 340 A V H X S+ 0 0 0 -4,-2.0 4,-3.3 -3,-0.2 5,-0.3 0.916 107.6 54.1 -62.4 -43.0 5.6 -6.2 -61.9 104 341 A V H X S+ 0 0 1 -4,-2.1 4,-3.3 1,-0.2 5,-0.2 0.942 109.5 48.1 -56.9 -47.5 5.5 -10.0 -61.4 105 342 A K H X S+ 0 0 77 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.856 113.0 47.6 -63.6 -35.6 8.5 -10.4 -63.7 106 343 A E H X S+ 0 0 92 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.946 113.9 47.0 -67.5 -47.8 10.4 -7.6 -61.9 107 344 A L H X S+ 0 0 8 -4,-3.3 4,-2.3 1,-0.2 -2,-0.2 0.922 112.3 50.5 -60.7 -46.3 9.6 -9.1 -58.5 108 345 A W H X S+ 0 0 10 -4,-3.3 4,-2.1 -5,-0.3 -1,-0.2 0.902 107.8 53.0 -55.4 -45.5 10.6 -12.5 -59.7 109 346 A T H X 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X>S+ 0 0 32 -4,-1.7 5,-2.1 -5,-0.3 4,-0.8 0.962 129.5 36.8 -83.5 -57.7 -31.5 -0.5 -34.2 364 606 A L T 4XS+ 0 0 2 -5,-1.6 5,-2.8 3,-0.2 -3,-0.2 0.892 130.4 26.9 -66.6 -42.5 -31.8 1.4 -37.5 365 607 A A T 4XS+ 0 0 7 -5,-2.2 5,-2.8 -6,-0.2 -3,-0.2 0.957 128.8 34.6 -86.2 -58.4 -35.4 2.4 -37.2 366 608 A D T 4X S+ 0 0 79 -4,-1.8 4,-1.3 -5,-0.2 3,-0.6 0.914 110.2 54.3 -72.2 -42.7 -37.3 12.4 -36.5 374 616 A R H >< S+ 0 0 56 -4,-2.5 3,-0.8 1,-0.2 7,-0.3 0.958 111.7 43.1 -52.1 -54.9 -37.7 13.4 -32.9 375 617 A C H 3< S+ 0 0 2 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.552 120.9 41.6 -78.4 -6.5 -35.1 16.2 -33.0 376 618 A T H << S+ 0 0 32 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.2 0.403 85.5 124.6-111.4 -2.5 -36.2 17.4 -36.5 377 619 A S < + 0 0 6 -4,-3.4 3,-1.5 -7,-0.3 -1,-0.2 -0.674 69.3 170.8 -94.7 78.5 -38.3 21.7 -33.1 382 624 A V T 3 S+ 0 0 91 -2,-1.2 -1,-0.2 1,-0.3 -4,-0.1 0.820 75.9 46.1 -65.1 -33.9 -40.8 24.5 -33.9 383 625 A N T 3 S- 0 0 119 -3,-0.2 -1,-0.3 2,-0.1 127,-0.2 0.393 101.1-133.3 -87.3 2.3 -38.2 26.9 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-15.8 394 636 A E H > S+ 0 0 33 2,-0.2 4,-1.9 1,-0.2 553,-0.2 0.885 125.8 53.3 -56.4 -40.3 -25.3 17.2 -14.6 395 637 A E H > S+ 0 0 19 2,-0.2 4,-1.8 1,-0.2 3,-0.4 0.962 109.0 48.3 -59.8 -50.9 -27.6 14.8 -16.6 396 638 A D H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 3,-0.4 0.941 112.5 49.6 -48.9 -52.0 -27.0 16.9 -19.7 397 639 A E H X S+ 0 0 64 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.755 103.3 59.0 -66.3 -27.3 -23.3 16.8 -19.0 398 640 A S H X S+ 0 0 8 -4,-1.9 4,-1.4 -3,-0.4 -1,-0.2 0.918 111.5 41.7 -64.3 -42.6 -23.3 13.1 -18.5 399 641 A L H X S+ 0 0 3 -4,-1.8 4,-2.2 -3,-0.4 -2,-0.2 0.907 111.3 55.2 -71.6 -43.7 -24.6 12.6 -22.1 400 642 A I H X S+ 0 0 9 -4,-2.5 4,-3.1 1,-0.2 -1,-0.2 0.907 105.8 53.5 -53.2 -43.9 -22.4 15.3 -23.5 401 643 A Q H X S+ 0 0 17 -4,-2.0 4,-2.8 2,-0.2 -1,-0.2 0.914 106.9 50.5 -60.6 -44.2 -19.4 13.5 -22.1 402 644 A L H X S+ 0 0 36 -4,-1.4 4,-1.6 1,-0.2 -1,-0.2 0.933 112.6 47.2 -58.7 -45.9 -20.4 10.2 -23.8 403 645 A I H < S+ 0 0 2 -4,-2.2 3,-0.3 1,-0.2 -2,-0.2 0.920 111.9 50.4 -62.2 -45.6 -20.7 12.1 -27.1 404 646 A K H < S+ 0 0 116 -4,-3.1 4,-0.4 1,-0.2 -2,-0.2 0.903 113.9 44.9 -60.1 -41.1 -17.4 13.8 -26.6 405 647 A D H X S+ 0 0 20 -4,-2.8 4,-1.7 1,-0.2 3,-0.3 0.711 94.3 82.3 -75.2 -21.0 -15.7 10.5 -25.8 406 648 A L H X S+ 0 0 6 -4,-1.6 4,-3.3 -3,-0.3 5,-0.4 0.909 85.7 52.7 -55.1 -49.5 -17.3 8.6 -28.7 407 649 A P H > S+ 0 0 10 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.892 109.2 49.7 -59.2 -41.2 -15.0 9.7 -31.5 408 650 A G H > S+ 0 0 28 -4,-0.4 4,-1.8 -3,-0.3 -2,-0.2 0.898 116.2 43.3 -58.5 -41.3 -11.8 8.6 -29.6 409 651 A T H X S+ 0 0 14 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.937 115.0 46.2 -73.8 -50.2 -13.3 5.2 -28.9 410 652 A A H X S+ 0 0 0 -4,-3.3 4,-2.6 1,-0.2 5,-0.2 0.908 110.1 57.7 -58.1 -41.2 -14.8 4.6 -32.4 411 653 A D H X S+ 0 0 28 -4,-2.5 4,-1.6 -5,-0.4 -2,-0.2 0.935 105.9 47.9 -54.3 -49.8 -11.5 5.8 -33.8 412 654 A H H X S+ 0 0 27 -4,-1.8 4,-1.1 1,-0.2 -1,-0.2 0.891 111.2 50.7 -60.5 -40.9 -9.6 3.1 -31.9 413 655 A Y H ><>S+ 0 0 24 -4,-1.9 5,-2.6 1,-0.2 3,-1.1 0.955 109.6 49.2 -62.5 -50.8 -12.0 0.4 -33.0 414 656 A Y H 3<5S+ 0 0 4 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.778 110.0 53.9 -57.8 -30.2 -11.7 1.3 -36.7 415 657 A L H 3<5S+ 0 0 35 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.731 109.9 45.6 -78.8 -21.1 -8.0 1.3 -36.4 416 658 A I T <<5S- 0 0 7 -3,-1.1 509,-0.2 -4,-1.1 510,-0.2 0.932 118.6-122.7 -51.5 -55.6 -7.9 -2.3 -34.9 417 659 A P T 5 + 0 0 6 0, 0.0 2,-0.3 0, 0.0 -3,-0.3 0.493 67.2 141.2 -95.2 137.1 -9.8 -2.7 -37.2 418 660 A D >< + 0 0 14 -5,-2.6 4,-2.0 1,-0.1 3,-0.3 -0.748 18.0 177.1-134.9 84.1 -12.9 -4.1 -35.6 419 661 A I H > S+ 0 0 12 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.828 79.7 59.3 -58.1 -33.8 -15.9 -2.5 -37.4 420 662 A Q H > S+ 0 0 41 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.947 106.7 46.9 -60.2 -46.5 -18.3 -4.5 -35.3 421 663 A K H > S+ 0 0 55 -3,-0.3 4,-2.6 1,-0.2 -2,-0.2 0.908 109.6 53.5 -64.6 -41.3 -17.0 -3.0 -32.1 422 664 A A H X S+ 0 0 1 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.886 109.7 48.5 -59.9 -39.8 -17.1 0.5 -33.5 423 665 A I H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.910 110.8 50.1 -65.8 -41.8 -20.8 0.1 -34.5 424 666 A I H X S+ 0 0 50 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.933 109.7 52.4 -63.7 -41.1 -21.6 -1.2 -31.0 425 667 A A H X S+ 0 0 14 -4,-2.6 4,-1.0 2,-0.2 -1,-0.2 0.882 111.2 45.4 -63.2 -41.0 -19.8 1.8 -29.5 426 668 A V H >X S+ 0 0 1 -4,-1.9 4,-2.1 1,-0.2 3,-0.7 0.949 113.2 48.9 -69.1 -47.0 -21.8 4.3 -31.5 427 669 A F H 3X S+ 0 0 2 -4,-2.6 4,-2.8 1,-0.3 -2,-0.2 0.829 102.7 62.9 -64.4 -28.6 -25.1 2.6 -30.9 428 670 A D H 3X S+ 0 0 76 -4,-2.1 4,-1.6 -5,-0.2 -1,-0.3 0.887 107.9 43.6 -57.9 -39.3 -24.3 2.5 -27.2 429 671 A V H X - 0 0 2 -4,-1.8 3,-2.0 -5,-0.2 4,-1.4 0.885 9.6-172.2 43.6 56.9 -39.8 14.5 -22.6 442 684 A P H 3> S+ 0 0 7 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.761 78.2 69.6 -52.1 -31.8 -39.1 17.5 -24.9 443 685 A W H 34 S+ 0 0 113 1,-0.2 4,-0.2 2,-0.2 -2,-0.1 0.859 105.6 40.3 -54.4 -36.7 -42.7 17.2 -26.4 444 686 A K H X> S+ 0 0 91 -3,-2.0 4,-1.9 1,-0.2 3,-1.4 0.871 109.8 60.0 -76.0 -37.4 -43.9 18.4 -23.0 445 687 A L H 3X S+ 0 0 3 -4,-1.4 4,-1.7 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