==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/DNA 08-OCT-01 1K4T . COMPND 2 MOLECULE: 5'-D(*AP*AP*AP*AP*AP*GP*AP*CP*TP*T)-3'; . SOURCE 2 SYNTHETIC: YES; . AUTHOR B.L.STAKER,K.HJERRILD,M.D.FEESE,C.A.BEHNKE,A.B.BURGIN JR., . 565 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32583.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 388 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 8.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 31 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 227 40.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.5 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 1 3 0 0 0 1 3 1 0 2 1 0 0 4 0 0 0 0 0 0 0 0 0 0 0 2 RESIDUES PER ALPHA HELIX . 1 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 0 0 PARALLEL BRIDGES PER LADDER . 3 4 1 2 0 1 1 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 3 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 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 1 201 A Q 0 0 157 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -74.9 49.8 -9.5 37.0 2 202 A K - 0 0 92 1,-0.1 2,-0.6 2,-0.0 0, 0.0 0.946 360.0-142.1 61.4 97.3 47.8 -6.6 35.6 3 203 A W - 0 0 67 1,-0.0 2,-1.5 3,-0.0 3,-0.2 -0.802 1.8-151.2 -91.7 120.7 48.4 -6.1 31.9 4 204 A K > + 0 0 87 -2,-0.6 3,-1.7 1,-0.2 4,-0.3 -0.670 22.1 172.6 -90.7 79.6 48.5 -2.4 30.8 5 205 A W G > + 0 0 13 -2,-1.5 3,-1.3 1,-0.3 -1,-0.2 0.737 69.3 71.6 -60.4 -23.9 47.4 -3.0 27.2 6 206 A W G 3 S+ 0 0 31 1,-0.3 -1,-0.3 -3,-0.2 4,-0.1 0.589 92.7 56.9 -69.7 -10.6 47.1 0.8 26.6 7 207 A E G < S+ 0 0 137 -3,-1.7 -1,-0.3 2,-0.1 -2,-0.2 0.537 91.2 94.4 -95.0 -10.2 50.9 1.0 26.7 8 208 A E S < S- 0 0 113 -3,-1.3 2,-0.3 -4,-0.3 3,-0.1 -0.252 94.1 -84.5 -76.2 167.3 51.2 -1.5 23.8 9 209 A E - 0 0 184 1,-0.1 -1,-0.1 -2,-0.0 -2,-0.1 -0.601 62.5 -90.4 -74.0 129.9 51.5 -0.5 20.1 10 210 A R - 0 0 150 -2,-0.3 -1,-0.1 1,-0.1 -4,-0.0 -0.090 46.7-103.9 -44.3 132.8 47.9 0.1 18.8 11 211 A Y - 0 0 44 1,-0.1 -1,-0.1 -3,-0.1 5,-0.0 -0.442 43.9-109.6 -65.8 128.3 46.3 -3.0 17.3 12 212 A P - 0 0 97 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.218 35.5 -88.0 -48.8 172.7 46.4 -3.0 13.4 13 213 A E S S+ 0 0 186 1,-0.1 2,-1.5 3,-0.0 3,-0.0 -0.552 98.2 11.3 -88.3 151.8 43.4 -2.5 11.1 14 214 A G S S+ 0 0 23 -2,-0.2 2,-0.2 195,-0.1 -1,-0.1 -0.579 104.9 80.0 87.9 -79.8 41.3 -5.4 9.9 15 215 A I - 0 0 66 -2,-1.5 194,-0.2 1,-0.1 3,-0.1 -0.469 52.7-171.3 -68.9 130.1 42.4 -8.3 12.1 16 216 A K - 0 0 65 192,-3.2 2,-0.3 1,-0.3 193,-0.1 0.695 68.5 -8.5 -92.2 -26.7 40.9 -8.4 15.6 17 217 A W - 0 0 5 191,-0.7 -1,-0.3 1,-0.1 3,-0.1 -0.975 42.4-150.9-163.1 166.2 43.0 -11.2 17.0 18 218 A K S S+ 0 0 135 1,-0.4 2,-0.4 -2,-0.3 -1,-0.1 0.650 88.7 29.6-114.2 -34.0 45.6 -13.8 16.1 19 219 A F + 0 0 52 168,-0.1 125,-1.5 169,-0.1 -1,-0.4 -0.983 63.1 171.0-131.0 141.0 44.9 -16.4 18.7 20 220 A L E +A 143 0A 0 -2,-0.4 167,-2.2 123,-0.2 2,-0.4 -0.892 3.0 163.7-155.0 120.6 41.6 -17.2 20.4 21 221 A E E +A 142 0A 56 121,-2.2 121,-2.9 -2,-0.3 2,-0.3 -0.998 8.0 149.4-141.1 136.0 40.6 -20.1 22.7 22 222 A H E -A 141 0A 7 169,-0.4 119,-0.1 -2,-0.4 116,-0.1 -0.965 49.5-114.0-156.4 165.1 37.6 -20.5 25.1 23 223 A K - 0 0 97 117,-0.5 171,-0.1 -2,-0.3 118,-0.1 0.364 56.8-119.9 -88.6 7.7 35.4 -23.2 26.6 24 224 A G - 0 0 4 114,-0.1 -1,-0.2 169,-0.1 190,-0.1 -0.095 49.1 -36.4 80.5 177.9 32.2 -22.1 24.9 25 225 A P - 0 0 8 0, 0.0 2,-0.6 0, 0.0 129,-0.2 -0.072 49.7-120.7 -75.0 166.8 29.0 -21.1 26.6 26 226 A V B -c 154 0B 22 127,-2.6 129,-2.4 112,-0.1 2,-0.2 -0.955 31.0-140.3-107.0 117.7 27.3 -22.4 29.8 27 227 A F - 0 0 51 -2,-0.6 129,-0.1 127,-0.2 151,-0.1 -0.544 22.5-102.3 -81.4 147.7 23.8 -23.7 29.1 28 228 A A - 0 0 27 149,-0.2 -1,-0.1 -2,-0.2 3,-0.1 -0.353 49.2 -92.9 -64.3 144.7 20.9 -23.1 31.4 29 229 A P - 0 0 103 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.255 53.2 -90.8 -58.2 147.2 20.0 -26.2 33.6 30 230 A P - 0 0 96 0, 0.0 2,-0.3 0, 0.0 0, 0.0 -0.142 49.8 -88.6 -60.1 154.5 17.4 -28.4 32.1 31 231 A Y - 0 0 50 -3,-0.1 24,-0.1 1,-0.1 21,-0.0 -0.532 36.6-146.2 -67.8 131.4 13.7 -27.9 33.0 32 232 A E - 0 0 144 -2,-0.3 -1,-0.1 -3,-0.1 0, 0.0 -0.867 20.1-124.9-100.8 115.6 12.5 -29.7 36.1 33 233 A P - 0 0 78 0, 0.0 17,-0.0 0, 0.0 -1,-0.0 -0.195 34.7 -91.9 -60.4 149.9 8.9 -30.8 35.9 34 234 A L - 0 0 24 1,-0.1 71,-0.0 4,-0.1 21,-0.0 -0.252 46.1-100.9 -61.1 146.6 6.4 -29.7 38.6 35 235 A P > - 0 0 42 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 -0.257 38.7 -99.7 -66.2 160.2 6.0 -32.0 41.6 36 236 A E T 3 S+ 0 0 147 1,-0.3 -2,-0.1 3,-0.0 0, 0.0 0.777 117.4 57.3 -50.3 -35.0 2.9 -34.2 41.8 37 237 A N T 3 S+ 0 0 96 1,-0.1 2,-0.9 2,-0.1 -1,-0.3 0.358 83.2 86.8 -84.9 3.8 0.9 -31.9 44.1 38 238 A V < - 0 0 17 -3,-1.8 2,-0.1 69,-0.0 -1,-0.1 -0.845 69.7-163.9-105.9 95.9 1.0 -28.7 41.9 39 239 A K - 0 0 80 -2,-0.9 2,-0.4 9,-0.1 65,-0.3 -0.445 16.0-149.9 -85.2 152.7 -2.0 -29.1 39.7 40 240 A F - 0 0 10 7,-0.3 7,-2.5 -2,-0.1 2,-0.4 -0.953 17.9-153.4-116.5 138.5 -3.0 -27.4 36.4 41 241 A Y E -DE 46 101C 55 60,-1.4 60,-2.7 -2,-0.4 2,-0.4 -0.909 16.2-178.0-121.9 141.4 -6.6 -26.9 35.6 42 242 A Y E > S-DE 45 100C 12 3,-2.2 3,-1.7 -2,-0.4 58,-0.2 -0.987 82.0 -9.0-134.9 122.0 -8.5 -26.5 32.3 43 243 A D T 3 S- 0 0 85 56,-1.6 57,-0.1 -2,-0.4 3,-0.1 0.830 130.2 -58.1 61.8 30.9 -12.3 -26.0 32.3 44 244 A G T 3 S+ 0 0 68 55,-0.5 2,-0.4 1,-0.2 -1,-0.3 0.542 116.1 109.5 78.1 8.1 -12.2 -26.7 36.0 45 245 A K E < S-D 42 0C 140 -3,-1.7 -3,-2.2 1,-0.0 -1,-0.2 -0.948 75.1-102.3-122.1 139.7 -10.7 -30.1 35.7 46 246 A V E -D 41 0C 88 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.190 40.8-177.0 -55.3 141.1 -7.2 -31.4 36.6 47 247 A M - 0 0 25 -7,-2.5 2,-0.5 2,-0.0 -7,-0.3 -0.921 20.7-145.4-151.1 117.8 -4.8 -31.8 33.6 48 248 A K - 0 0 169 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.1 -0.713 21.6-152.5 -82.4 124.6 -1.3 -33.1 33.5 49 249 A L - 0 0 5 -2,-0.5 37,-0.0 1,-0.1 -2,-0.0 -0.809 18.9-111.0-100.8 143.1 0.8 -31.3 30.9 50 250 A S > - 0 0 20 -2,-0.4 4,-3.2 1,-0.1 3,-0.3 -0.311 39.6-100.9 -64.6 154.0 3.8 -32.8 29.1 51 251 A P H > S+ 0 0 75 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.850 120.8 52.5 -44.8 -46.8 7.2 -31.3 30.0 52 252 A K H > S+ 0 0 132 1,-0.2 4,-1.2 2,-0.2 34,-0.1 0.931 117.7 35.5 -60.8 -47.9 7.4 -29.1 26.9 53 253 A A H > S+ 0 0 0 -3,-0.3 4,-1.9 32,-0.2 -1,-0.2 0.853 115.5 56.1 -75.2 -35.3 3.9 -27.5 27.4 54 254 A E H X S+ 0 0 27 -4,-3.2 4,-1.6 2,-0.2 -2,-0.2 0.853 103.9 54.4 -65.2 -36.1 4.2 -27.4 31.2 55 255 A E H X S+ 0 0 33 -4,-2.2 4,-1.2 -5,-0.3 3,-0.4 0.941 108.0 47.6 -64.1 -47.3 7.4 -25.4 31.0 56 256 A V H X S+ 0 0 4 -4,-1.2 4,-1.3 1,-0.2 3,-0.4 0.891 109.9 55.6 -61.3 -36.4 5.9 -22.7 28.8 57 257 A A H X S+ 0 0 0 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.831 100.8 57.5 -64.6 -34.4 3.0 -22.6 31.3 58 258 A T H X S+ 0 0 1 -4,-1.6 4,-2.1 -3,-0.4 -1,-0.2 0.833 101.2 56.9 -66.5 -32.8 5.3 -22.0 34.2 59 259 A F H X S+ 0 0 20 -4,-1.2 4,-0.5 -3,-0.4 -1,-0.2 0.915 109.7 44.2 -63.5 -44.5 6.6 -18.8 32.5 60 260 A F H >< S+ 0 0 6 -4,-1.3 3,-1.1 1,-0.2 -2,-0.2 0.916 111.7 54.5 -66.9 -39.7 3.1 -17.4 32.3 61 261 A A H >< S+ 0 0 0 -4,-2.2 3,-1.1 1,-0.3 -2,-0.2 0.849 104.5 53.2 -62.0 -38.8 2.4 -18.5 35.9 62 262 A K H 3< S+ 0 0 112 -4,-2.1 -1,-0.3 1,-0.2 3,-0.2 0.628 110.3 49.2 -71.8 -15.7 5.5 -16.7 37.3 63 263 A M T X< S+ 0 0 33 -3,-1.1 3,-1.0 -4,-0.5 6,-0.3 0.268 75.4 110.3-106.3 10.4 4.2 -13.5 35.6 64 264 A L T < S+ 0 0 55 -3,-1.1 -1,-0.1 1,-0.2 -2,-0.1 0.733 72.5 59.0 -56.5 -29.3 0.7 -13.7 36.9 65 265 A D T 3 S+ 0 0 111 -3,-0.2 -1,-0.2 -4,-0.2 2,-0.1 0.817 87.4 90.6 -72.4 -32.0 1.2 -10.6 39.2 66 266 A H S X S- 0 0 90 -3,-1.0 3,-1.4 1,-0.1 4,-0.1 -0.410 74.7-136.5 -70.9 139.9 2.1 -8.2 36.3 67 267 A E G > S+ 0 0 168 1,-0.3 3,-2.0 2,-0.2 4,-0.4 0.763 97.4 74.0 -65.5 -25.6 -0.6 -6.2 34.6 68 268 A Y G > S+ 0 0 38 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.730 81.9 68.7 -64.3 -18.3 0.9 -7.0 31.2 69 269 A T G < S+ 0 0 6 -3,-1.4 -1,-0.3 -6,-0.3 -2,-0.2 0.586 95.1 57.0 -74.1 -10.1 -0.4 -10.6 31.4 70 270 A T G < S+ 0 0 99 -3,-2.0 -1,-0.3 -4,-0.1 -2,-0.2 0.551 86.4 112.3 -92.5 -10.9 -3.9 -9.1 31.1 71 271 A K <> - 0 0 85 -3,-1.1 4,-2.5 -4,-0.4 5,-0.2 -0.374 69.6-134.4 -69.4 139.6 -2.9 -7.4 27.8 72 272 A E H > S+ 0 0 154 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.933 104.6 46.2 -53.2 -58.1 -4.5 -8.5 24.5 73 273 A I H > S+ 0 0 54 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.905 113.2 50.4 -56.5 -43.2 -1.2 -8.6 22.5 74 274 A F H > S+ 0 0 0 -6,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.918 113.8 44.3 -61.7 -47.5 0.6 -10.5 25.3 75 275 A R H X S+ 0 0 72 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.848 113.0 51.1 -68.5 -34.3 -2.1 -13.1 25.6 76 276 A K H X S+ 0 0 109 -4,-2.6 4,-2.0 -5,-0.2 -2,-0.2 0.968 115.1 41.5 -66.5 -54.6 -2.4 -13.5 21.8 77 277 A N H X S+ 0 0 18 -4,-2.6 4,-2.1 93,-0.3 96,-0.2 0.911 115.5 51.5 -59.9 -45.8 1.3 -14.0 21.3 78 278 A F H X S+ 0 0 0 -4,-2.6 4,-2.8 -5,-0.3 -1,-0.2 0.943 111.6 43.7 -57.9 -54.5 1.6 -16.2 24.3 79 279 A F H X S+ 0 0 30 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.854 111.3 54.8 -63.6 -34.9 -1.2 -18.6 23.5 80 280 A K H X S+ 0 0 121 -4,-2.0 4,-1.0 -5,-0.2 -1,-0.2 0.922 114.3 41.0 -64.8 -41.4 -0.1 -18.9 19.9 81 281 A D H X S+ 0 0 15 -4,-2.1 4,-0.7 2,-0.2 3,-0.3 0.876 112.2 54.2 -73.3 -37.3 3.4 -19.9 20.9 82 282 A W H >X S+ 0 0 0 -4,-2.8 3,-0.9 1,-0.2 4,-0.7 0.883 103.3 58.4 -64.4 -35.5 2.2 -22.2 23.7 83 283 A R H >< S+ 0 0 78 -4,-2.1 3,-0.8 1,-0.3 -1,-0.2 0.847 99.3 57.0 -61.1 -39.8 0.0 -24.1 21.2 84 284 A K H 3< S+ 0 0 122 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.737 105.9 53.0 -64.4 -23.8 3.1 -24.9 19.1 85 285 A E H << S+ 0 0 44 -3,-0.9 -1,-0.2 -4,-0.7 -32,-0.2 0.638 92.3 96.2 -84.9 -18.9 4.5 -26.6 22.2 86 286 A M S << S- 0 0 12 -3,-0.8 2,-0.1 -4,-0.7 -37,-0.0 -0.359 76.2-116.4 -76.7 154.0 1.6 -28.8 22.9 87 287 A T > - 0 0 46 1,-0.1 4,-2.3 -2,-0.1 5,-0.2 -0.358 38.6-103.0 -76.1 165.9 1.0 -32.4 21.9 88 288 A N H > S+ 0 0 109 1,-0.2 4,-0.8 2,-0.2 -1,-0.1 0.826 123.9 52.4 -63.6 -28.7 -1.9 -33.1 19.5 89 289 A E H > S+ 0 0 129 2,-0.2 4,-0.8 1,-0.2 3,-0.2 0.866 109.7 48.3 -73.0 -38.4 -4.0 -34.4 22.4 90 290 A E H >> S+ 0 0 12 1,-0.2 4,-2.5 2,-0.2 3,-0.6 0.886 107.0 56.5 -69.6 -37.7 -3.3 -31.2 24.4 91 291 A K H 3< S+ 0 0 64 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.736 102.8 56.4 -66.4 -23.2 -4.2 -29.0 21.5 92 292 A N H 3< S+ 0 0 138 -4,-0.8 -1,-0.2 -3,-0.2 -2,-0.2 0.768 115.2 35.4 -79.2 -28.2 -7.6 -30.6 21.2 93 293 A I H << S+ 0 0 91 -4,-0.8 2,-1.3 -3,-0.6 -2,-0.2 0.894 109.4 62.5 -89.3 -50.9 -8.6 -29.8 24.8 94 294 A I < + 0 0 0 -4,-2.5 -1,-0.2 1,-0.2 3,-0.1 -0.633 53.7 154.7 -83.1 91.9 -6.9 -26.4 25.3 95 295 A T + 0 0 90 -2,-1.3 2,-0.3 1,-0.2 -1,-0.2 0.650 65.5 18.1 -91.1 -19.3 -8.6 -24.1 22.8 96 296 A N - 0 0 44 -3,-0.2 3,-0.4 1,-0.1 4,-0.2 -0.994 63.7-127.7-152.1 159.5 -8.0 -20.9 24.7 97 297 A L S > S+ 0 0 14 -2,-0.3 3,-1.2 1,-0.2 -1,-0.1 0.780 99.9 67.4 -76.1 -30.1 -5.9 -19.3 27.4 98 298 A S T 3 S+ 0 0 91 1,-0.3 -1,-0.2 3,-0.1 0, 0.0 0.699 93.7 56.3 -67.5 -23.6 -8.8 -18.0 29.5 99 299 A K T 3 S+ 0 0 98 -3,-0.4 -56,-1.6 -56,-0.0 -55,-0.5 0.588 90.4 101.2 -82.2 -13.0 -10.2 -21.4 30.5 100 300 A C E < -E 42 0C 17 -3,-1.2 2,-0.5 -58,-0.2 -58,-0.2 -0.465 60.4-151.4 -76.8 146.9 -6.7 -22.2 32.1 101 301 A D E +E 41 0C 56 -60,-2.7 -60,-1.4 -2,-0.2 3,-0.3 -0.895 23.7 164.6-124.3 102.7 -6.0 -22.0 35.8 102 302 A F > + 0 0 11 -2,-0.5 4,-2.7 1,-0.2 5,-0.2 0.294 44.8 111.0 -96.2 7.4 -2.3 -21.3 36.7 103 303 A T H > S+ 0 0 65 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.880 78.0 44.9 -51.4 -49.4 -3.1 -20.4 40.3 104 304 A Q H > S+ 0 0 57 -65,-0.3 4,-2.2 -3,-0.3 -1,-0.2 0.865 113.2 50.7 -65.5 -36.8 -1.4 -23.4 41.9 105 305 A M H > S+ 0 0 0 -66,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.953 110.7 50.5 -65.2 -42.4 1.6 -23.1 39.7 106 306 A S H X S+ 0 0 11 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.895 111.2 47.1 -61.1 -44.4 1.9 -19.5 40.7 107 307 A Q H X S+ 0 0 130 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.880 108.8 55.9 -65.5 -39.7 1.6 -20.2 44.4 108 308 A Y H X S+ 0 0 66 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.951 107.0 48.1 -58.6 -51.5 4.2 -23.0 44.2 109 309 A F H X S+ 0 0 41 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.876 110.7 51.0 -59.7 -36.9 6.9 -20.7 42.6 110 310 A K H X S+ 0 0 105 -4,-1.6 4,-1.5 1,-0.2 -1,-0.2 0.884 108.7 53.4 -67.0 -35.7 6.2 -18.1 45.3 111 311 A A H X S+ 0 0 49 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.846 106.0 52.1 -66.1 -36.7 6.7 -20.8 47.9 112 312 A Q H X S+ 0 0 79 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.859 106.4 54.5 -67.8 -34.4 10.0 -21.8 46.4 113 313 A T H X S+ 0 0 71 -4,-1.6 4,-1.2 2,-0.2 -2,-0.2 0.871 111.1 45.0 -66.8 -37.5 11.2 -18.1 46.6 114 314 A E H < S+ 0 0 120 -4,-1.5 -2,-0.2 2,-0.2 -1,-0.2 0.917 112.1 51.9 -71.3 -43.2 10.3 -18.1 50.3 115 315 A A H >< S+ 0 0 55 -4,-2.5 3,-1.4 1,-0.2 -2,-0.2 0.879 106.3 55.0 -60.7 -39.7 12.0 -21.5 50.9 116 316 A R H >< S+ 0 0 139 -4,-2.3 3,-1.4 1,-0.3 -1,-0.2 0.864 101.9 55.3 -64.3 -37.4 15.2 -20.3 49.2 117 317 A K T 3< S+ 0 0 143 -4,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.310 106.5 55.4 -80.2 13.9 15.6 -17.2 51.5 118 318 A Q T < S+ 0 0 152 -3,-1.4 -1,-0.2 2,-0.0 -2,-0.2 0.260 79.7 129.1-124.6 6.1 15.4 -19.7 54.4 119 319 A M < - 0 0 64 -3,-1.4 2,-0.1 1,-0.1 -3,-0.0 -0.094 61.5-102.2 -60.5 162.5 18.3 -22.0 53.4 120 320 A S > - 0 0 48 1,-0.1 4,-2.5 4,-0.0 5,-0.2 -0.305 28.0-110.1 -81.2 167.4 21.2 -22.9 55.7 121 321 A K H > S+ 0 0 169 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.745 120.6 57.5 -69.1 -22.5 24.6 -21.4 55.6 122 322 A E H > S+ 0 0 141 2,-0.2 4,-1.9 3,-0.2 -1,-0.2 0.930 110.0 41.5 -71.5 -48.1 25.8 -24.8 54.3 123 323 A E H > S+ 0 0 105 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.966 117.1 47.8 -62.9 -54.4 23.5 -24.7 51.3 124 324 A K H X S+ 0 0 104 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.895 113.4 46.0 -54.0 -50.1 24.0 -21.0 50.5 125 325 A L H X S+ 0 0 101 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.899 111.0 53.9 -63.2 -40.7 27.8 -21.2 50.7 126 326 A K H X S+ 0 0 106 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.903 107.4 50.2 -60.8 -42.7 27.8 -24.4 48.6 127 327 A I H X S+ 0 0 75 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.879 109.6 51.9 -63.5 -37.6 25.8 -22.7 45.9 128 328 A K H X S+ 0 0 114 -4,-1.7 4,-1.8 1,-0.2 -1,-0.2 0.841 108.9 50.4 -68.0 -34.3 28.2 -19.8 45.9 129 329 A E H X S+ 0 0 108 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.818 105.8 54.2 -74.1 -33.2 31.2 -22.1 45.5 130 330 A E H X S+ 0 0 70 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.877 110.7 48.8 -67.0 -36.6 29.7 -23.9 42.5 131 331 A N H X S+ 0 0 77 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.897 108.3 52.8 -68.7 -41.8 29.3 -20.5 40.8 132 332 A E H X S+ 0 0 94 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.917 110.8 46.1 -61.9 -43.3 32.8 -19.5 41.6 133 333 A K H X S+ 0 0 110 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.785 110.3 53.9 -71.4 -25.5 34.3 -22.7 40.0 134 334 A L H X S+ 0 0 52 -4,-1.3 4,-2.7 2,-0.2 5,-0.5 0.880 108.6 50.5 -73.2 -35.3 32.0 -22.2 37.0 135 335 A L H X S+ 0 0 41 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.872 110.4 48.6 -68.6 -37.6 33.4 -18.7 36.6 136 336 A K H < S+ 0 0 120 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.883 118.2 40.5 -70.6 -38.9 37.0 -20.0 36.8 137 337 A E H < S+ 0 0 109 -4,-1.9 -2,-0.2 -5,-0.1 -114,-0.2 0.864 135.1 13.4 -78.3 -38.8 36.3 -22.7 34.2 138 338 A Y H < S+ 0 0 85 -4,-2.7 -3,-0.2 -5,-0.1 -2,-0.2 0.559 107.4 77.8-116.9 -13.1 34.0 -20.8 31.7 139 339 A G S < S+ 0 0 0 -4,-1.5 11,-3.3 -5,-0.5 2,-0.3 0.450 89.8 64.4 -80.0 2.1 34.3 -17.1 32.6 140 340 A F E - B 0 149A 56 9,-0.3 -117,-0.5 -4,-0.2 2,-0.3 -0.897 54.4-176.7-129.0 155.1 37.7 -16.7 30.9 141 341 A C E -AB 22 148A 2 7,-2.5 7,-3.6 -2,-0.3 2,-0.6 -0.982 25.9-122.3-143.5 155.8 39.2 -16.8 27.4 142 342 A I E +AB 21 147A 51 -121,-2.9 -121,-2.2 -2,-0.3 2,-0.4 -0.875 29.4 175.1-103.6 123.2 42.6 -16.5 25.9 143 343 A M E > -AB 20 146A 4 3,-2.8 3,-1.3 -2,-0.6 -123,-0.2 -0.982 63.6 -33.7-130.3 115.7 43.1 -13.8 23.3 144 344 A D T 3 S- 0 0 9 -125,-1.5 -1,-0.2 -2,-0.4 -124,-0.0 0.884 125.3 -28.1 41.3 85.4 46.6 -13.2 21.9 145 345 A N T 3 S+ 0 0 137 1,-0.1 2,-0.3 -3,-0.1 -1,-0.3 0.361 124.3 81.0 70.1 -13.8 49.1 -13.8 24.8 146 346 A H E < S-B 143 0A 58 -3,-1.3 -3,-2.8 -143,-0.0 2,-0.4 -0.974 71.0-129.7-134.2 152.7 46.6 -12.9 27.5 147 347 A K E -B 142 0A 149 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.782 34.7-177.8 -92.3 128.0 43.8 -14.3 29.6 148 348 A E E -B 141 0A 17 -7,-3.6 -7,-2.5 -2,-0.4 2,-0.1 -0.978 27.3-105.3-133.2 147.6 40.7 -12.1 29.6 149 349 A R E -B 140 0A 94 -2,-0.3 81,-2.3 -9,-0.2 2,-0.4 -0.388 26.0-135.6 -72.8 141.2 37.3 -12.3 31.2 150 350 A I B -F 229 0D 7 -11,-3.3 3,-0.4 79,-0.2 79,-0.2 -0.852 12.1-143.6 -94.3 135.4 34.2 -13.1 29.2 151 351 A A S S+ 0 0 45 77,-1.6 2,-0.4 -2,-0.4 3,-0.2 0.980 82.6 5.8 -64.4 -68.9 31.1 -10.9 29.9 152 352 A N + 0 0 107 76,-0.5 -1,-0.2 1,-0.1 4,-0.1 -0.616 67.5 156.0-122.9 73.6 28.0 -13.1 29.8 153 353 A F + 0 0 23 -3,-0.4 -127,-2.6 -2,-0.4 2,-0.6 0.706 56.9 82.0 -70.3 -22.0 29.2 -16.7 29.3 154 354 A K B S-c 26 0B 85 -129,-0.2 2,-0.3 -3,-0.2 -127,-0.2 -0.782 83.3-133.0 -87.6 118.1 26.0 -18.1 30.8 155 355 A I - 0 0 12 -129,-2.4 -127,-0.1 -2,-0.6 -2,-0.1 -0.555 29.4-104.9 -71.7 132.3 23.2 -18.2 28.1 156 356 A E - 0 0 139 -2,-0.3 21,-0.4 -4,-0.1 -128,-0.2 -0.291 38.6-114.9 -57.1 135.5 20.0 -16.7 29.4 157 357 A P - 0 0 77 0, 0.0 -1,-0.1 0, 0.0 17,-0.0 -0.225 41.4 -82.4 -68.8 165.0 17.4 -19.4 30.1 158 358 A P + 0 0 17 0, 0.0 2,-0.3 0, 0.0 17,-0.2 -0.204 66.3 129.4 -65.3 157.8 14.1 -19.7 28.1 159 359 A G E -G 174 0E 10 15,-1.7 15,-4.0 -3,-0.1 2,-0.4 -0.970 54.9 -57.1-179.7-165.4 11.2 -17.5 28.9 160 360 A L E -G 173 0E 8 -2,-0.3 13,-0.2 13,-0.2 2,-0.2 -0.852 47.0-124.0-104.6 139.4 8.6 -15.0 27.6 161 361 A F + 0 0 36 11,-3.4 10,-3.3 -2,-0.4 11,-0.1 -0.491 37.4 158.2 -80.5 142.9 9.5 -11.8 25.9 162 362 A R - 0 0 57 8,-0.2 5,-0.4 -2,-0.2 8,-0.2 0.526 21.5-177.5-129.4 -42.1 8.2 -8.5 27.2 163 363 A G - 0 0 31 6,-0.1 2,-0.3 3,-0.1 3,-0.0 -0.293 39.7 -61.2 70.0-162.8 10.6 -5.9 25.8 164 364 A R S S- 0 0 163 2,-0.0 135,-0.2 -2,-0.0 170,-0.1 -0.918 94.8 -5.4-123.3 145.0 10.3 -2.2 26.6 165 365 A G S S- 0 0 28 -2,-0.3 2,-1.6 168,-0.2 169,-0.1 -0.201 120.4 -22.3 72.6-159.9 7.3 0.0 25.9 166 366 A N S S- 0 0 105 134,-0.1 134,-0.4 2,-0.0 -1,-0.2 -0.603 78.4-175.3 -88.4 80.3 4.3 -1.1 23.9 167 367 A H > - 0 0 15 -2,-1.6 3,-1.4 -5,-0.4 132,-0.1 -0.659 27.8-146.9 -86.1 130.6 6.0 -4.0 22.0 168 368 A P T 3 S+ 0 0 39 0, 0.0 -1,-0.1 0, 0.0 130,-0.1 0.604 99.6 50.4 -65.0 -19.5 4.0 -5.9 19.2 169 369 A K T > S+ 0 0 29 128,-0.1 3,-1.9 -7,-0.1 -8,-0.2 0.346 75.8 131.4-104.8 6.5 5.9 -9.1 20.1 170 370 A M T < + 0 0 1 -3,-1.4 -93,-0.3 1,-0.2 -8,-0.2 -0.283 67.9 35.0 -59.1 143.5 5.4 -9.2 23.9 171 371 A G T 3 S+ 0 0 0 -10,-3.3 -1,-0.2 1,-0.3 -9,-0.1 0.134 87.2 131.4 98.3 -21.7 4.2 -12.5 25.2 172 372 A M < - 0 0 31 -3,-1.9 -11,-3.4 -12,-0.1 2,-0.4 -0.231 62.2-106.0 -64.3 154.6 6.2 -14.5 22.6 173 373 A L E -G 160 0E 13 -13,-0.2 2,-1.0 -96,-0.2 -13,-0.2 -0.713 15.9-151.6 -88.3 127.1 8.4 -17.4 23.7 174 374 A K E -G 159 0E 84 -15,-4.0 -15,-1.7 -2,-0.4 3,-0.1 -0.888 32.5-141.3 -93.1 100.1 12.2 -17.1 23.9 175 375 A R - 0 0 71 -2,-1.0 2,-0.2 -17,-0.2 44,-0.1 -0.231 22.8 -86.0 -67.6 156.5 13.0 -20.7 23.2 176 376 A R - 0 0 56 1,-0.1 2,-0.4 -18,-0.1 -1,-0.1 -0.407 43.0-126.5 -62.3 124.3 15.9 -22.6 24.9 177 377 A I - 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0 0 5 -5,-2.3 -1,-0.2 -6,-0.3 -2,-0.1 -0.845 49.4-118.6 -93.9 114.8 38.9 12.9 45.7 539 739 A P > - 0 0 43 0, 0.0 3,-2.5 0, 0.0 4,-0.4 -0.349 17.2-132.2 -55.5 127.1 39.6 9.1 45.9 540 740 A I G >> S+ 0 0 31 1,-0.3 4,-3.2 2,-0.2 3,-1.5 0.771 103.0 69.9 -52.5 -28.4 38.4 7.5 42.6 541 741 A E G 34 S+ 0 0 117 1,-0.3 -1,-0.3 2,-0.2 5,-0.1 0.656 89.8 62.9 -66.6 -15.8 36.5 4.9 44.6 542 742 A K G <4 S+ 0 0 117 -3,-2.5 -1,-0.3 1,-0.1 -2,-0.2 0.736 116.8 28.2 -78.8 -23.3 34.1 7.6 45.7 543 743 A I T <4 S+ 0 0 14 -3,-1.5 2,-0.4 -4,-0.4 -2,-0.2 0.803 125.1 39.1-103.9 -43.5 33.1 8.1 42.0 544 744 A Y S < S- 0 0 1 -4,-3.2 -1,-0.3 4,-0.0 2,-0.0 -0.939 72.2-143.9-115.2 132.4 33.7 4.7 40.4 545 745 A N > - 0 0 72 -2,-0.4 4,-2.6 -3,-0.1 5,-0.2 -0.204 42.3 -81.6 -79.4-179.4 32.9 1.3 42.0 546 746 A K H > S+ 0 0 128 1,-0.2 4,-1.4 2,-0.2 5,-0.2 0.895 128.7 44.5 -49.9 -54.8 35.0 -1.8 41.5 547 747 A T H > S+ 0 0 73 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.875 116.0 47.8 -63.1 -36.5 33.6 -2.9 38.1 548 748 A Q H > S+ 0 0 25 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.850 107.6 56.3 -71.8 -33.7 33.8 0.6 36.8 549 749 A R H < S+ 0 0 90 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.787 109.3 47.2 -67.2 -31.0 37.3 0.9 38.1 550 750 A E H >< S+ 0 0 77 -4,-1.4 3,-1.1 -5,-0.2 4,-0.3 0.880 111.1 49.9 -77.5 -41.8 38.2 -2.2 36.0 551 751 A K H 3< S+ 0 0 32 -4,-2.0 3,-0.3 1,-0.2 -2,-0.2 0.873 118.1 40.0 -63.5 -38.4 36.5 -0.9 32.9 552 752 A F T 3X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 3,-0.3 0.075 75.8 119.5-100.7 23.7 38.3 2.4 33.1 553 753 A A H <> S+ 0 0 34 -3,-1.1 4,-2.3 1,-0.2 5,-0.3 0.913 74.0 57.4 -54.9 -42.1 41.7 1.1 34.2 554 754 A W H > S+ 0 0 1 -3,-0.3 4,-2.3 -4,-0.3 -1,-0.2 0.907 110.4 42.4 -55.8 -43.8 43.2 2.6 31.1 555 755 A A H 4 S+ 0 0 0 -3,-0.3 -1,-0.2 2,-0.2 -2,-0.2 0.892 111.4 54.4 -71.7 -39.2 42.0 6.1 32.0 556 756 A I H < S+ 0 0 39 -4,-2.4 3,-0.3 1,-0.2 -2,-0.2 0.873 118.0 35.4 -62.8 -38.2 42.9 5.8 35.7 557 757 A D H < S+ 0 0 73 -4,-2.3 2,-0.8 1,-0.2 -2,-0.2 0.874 120.4 47.8 -82.9 -40.6 46.5 5.0 34.9 558 758 A M S < S+ 0 0 49 -4,-2.3 -1,-0.2 -5,-0.3 2,-0.2 -0.652 95.5 73.1-108.5 74.2 46.9 7.1 31.8 559 759 A A - 0 0 15 -2,-0.8 2,-0.1 -3,-0.3 -4,-0.0 -0.613 57.0-157.5 177.7 118.3 45.6 10.6 32.7 560 760 A D > - 0 0 86 -2,-0.2 3,-1.9 1,-0.0 -25,-0.1 -0.405 42.4 -90.8 -95.2 176.8 47.0 13.3 34.9 561 761 A E T 3 S+ 0 0 86 1,-0.3 -26,-0.1 -2,-0.1 -1,-0.0 0.698 123.8 59.0 -61.8 -16.5 45.4 16.2 36.8 562 762 A D T 3 S+ 0 0 113 2,-0.1 -1,-0.3 -27,-0.0 2,-0.1 0.264 72.3 135.0 -98.6 11.4 46.0 18.4 33.7 563 763 A Y < - 0 0 30 -3,-1.9 2,-0.4 -36,-0.2 -4,-0.0 -0.375 34.5-167.6 -63.6 134.4 44.0 16.3 31.2 564 764 A E 0 0 146 1,-0.2 -2,-0.1 -2,-0.1 -36,-0.0 -0.987 360.0 360.0-128.4 121.3 41.8 18.4 29.0 565 765 A F 0 0 6 -2,-0.4 -1,-0.2 -170,-0.1 -169,-0.1 0.993 360.0 360.0 -67.7 360.0 39.1 16.9 26.8