==== 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 1K4S . COMPND 2 MOLECULE: 5'-D(*AP*AP*AP*AP*AP*GP*AP*CP*(5IU)P*(5IU))-3'; . SOURCE 2 SYNTHETIC: YES; . AUTHOR B.L.STAKER,K.HJERRILD,M.D.FEESE,C.A.BEHNKE,A.B.BURGIN JR., . 490 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26721.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 334 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 36 7.3 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 . 2 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 . 1 0.2 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 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 164 33.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 2 0 2 0 0 0 1 4 0 1 1 0 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 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 . 6 2 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 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 0 139 0, 0.0 3,-0.1 0, 0.0 146,-0.0 0.000 360.0 360.0 360.0 -34.5 89.2 0.6 -30.5 2 202 A K + 0 0 102 1,-0.2 2,-0.3 2,-0.0 0, 0.0 0.684 360.0 155.6 65.9 18.9 92.5 2.6 -30.4 3 203 A W - 0 0 69 1,-0.1 -1,-0.2 2,-0.0 3,-0.2 -0.584 32.9-164.2 -79.5 135.5 90.3 5.7 -30.2 4 204 A K > + 0 0 74 -2,-0.3 3,-1.4 1,-0.1 4,-0.5 -0.309 20.2 163.1-119.6 54.1 91.8 8.8 -28.6 5 205 A W G > S+ 0 0 11 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.690 78.3 54.8 -38.9 -34.7 88.8 11.0 -27.9 6 206 A W G 3 S+ 0 0 39 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.934 98.9 59.2 -70.6 -43.9 91.0 13.0 -25.6 7 207 A E G < S+ 0 0 127 -3,-1.4 2,-0.3 2,-0.0 -1,-0.2 0.534 102.4 80.1 -60.4 -2.8 93.5 13.7 -28.3 8 208 A E S < S- 0 0 81 -3,-0.6 0, 0.0 -4,-0.5 0, 0.0 -0.799 96.1 -73.8-109.4 154.0 90.4 15.2 -30.0 9 209 A E - 0 0 132 -2,-0.3 2,-0.3 1,-0.1 -1,-0.2 0.237 50.5 -97.6 -40.5 155.7 88.8 18.6 -29.5 10 210 A R - 0 0 183 1,-0.1 -1,-0.1 2,-0.0 -4,-0.0 -0.622 36.0-116.6 -84.2 134.2 86.7 19.7 -26.6 11 211 A Y - 0 0 67 -2,-0.3 2,-2.0 1,-0.1 3,-0.1 -0.407 25.6-114.0 -70.2 142.1 82.9 19.6 -26.7 12 212 A P - 0 0 91 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 -0.093 59.7-102.7 -68.7 37.0 81.0 22.9 -26.5 13 213 A E S S+ 0 0 145 -2,-2.0 2,-4.9 1,-0.2 3,-0.0 0.465 101.5 33.5 56.8 159.4 79.4 21.9 -23.1 14 214 A G S S+ 0 0 29 -3,-0.1 2,-0.4 1,-0.1 -1,-0.2 -0.135 97.8 97.6 60.9 -53.3 75.9 20.7 -22.6 15 215 A I - 0 0 23 -2,-4.9 194,-0.2 -3,-0.3 -2,-0.2 -0.544 50.6-179.5 -68.4 120.2 76.2 19.1 -26.0 16 216 A K - 0 0 67 192,-3.4 2,-0.3 -2,-0.4 -1,-0.2 0.782 60.8 -25.6 -91.7 -33.7 77.1 15.4 -25.6 17 217 A W - 0 0 3 191,-0.7 -1,-0.3 1,-0.1 3,-0.1 -0.980 38.5-133.2-168.9 173.7 77.2 14.5 -29.3 18 218 A K S S+ 0 0 146 1,-0.3 2,-0.4 -2,-0.3 -1,-0.1 0.753 91.2 34.7-107.2 -41.4 76.1 15.2 -32.8 19 219 A F + 0 0 51 170,-0.0 125,-2.4 189,-0.0 2,-0.3 -0.942 57.9 165.1-124.3 142.2 75.2 11.6 -33.9 20 220 A L E +A 143 0A 0 -2,-0.4 2,-0.4 123,-0.3 123,-0.3 -0.904 1.9 170.7-156.4 123.7 73.7 8.6 -32.1 21 221 A E E +A 142 0A 54 121,-2.3 121,-2.4 -2,-0.3 2,-0.3 -0.985 9.2 162.1-139.7 124.1 72.2 5.4 -33.4 22 222 A H - 0 0 15 -2,-0.4 119,-0.1 119,-0.3 116,-0.1 -0.963 42.3-122.2-139.8 157.1 71.2 2.4 -31.4 23 223 A K - 0 0 67 -2,-0.3 169,-0.1 1,-0.3 171,-0.0 0.046 54.4-115.2 -88.4 28.0 69.0 -0.7 -31.7 24 224 A G - 0 0 10 189,-0.1 -1,-0.3 169,-0.1 190,-0.1 -0.136 49.9 -47.0 68.1-175.0 66.8 -0.1 -28.8 25 225 A P - 0 0 9 0, 0.0 2,-0.4 0, 0.0 129,-0.2 -0.056 42.5-116.0 -84.5-173.2 66.7 -2.4 -25.7 26 226 A V B -c 154 0B 29 127,-2.2 129,-1.6 126,-0.1 -2,-0.1 -0.850 35.0-141.9-129.4 87.0 66.5 -6.2 -25.1 27 227 A F - 0 0 51 -2,-0.4 151,-0.1 127,-0.2 129,-0.1 -0.169 32.4 -88.2 -52.9 143.2 63.2 -6.8 -23.3 28 228 A A - 0 0 13 128,-0.2 -1,-0.1 149,-0.2 128,-0.1 -0.227 50.9 -98.7 -54.4 135.5 63.2 -9.4 -20.6 29 229 A P - 0 0 109 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.432 48.7-107.9 -62.2 125.0 62.5 -12.9 -21.9 30 230 A P - 0 0 97 0, 0.0 2,-0.2 0, 0.0 -3,-0.0 -0.103 38.7 -87.4 -54.5 151.1 58.8 -13.7 -21.3 31 231 A Y - 0 0 52 1,-0.0 24,-0.0 21,-0.0 21,-0.0 -0.423 30.3-161.6 -68.1 126.8 57.6 -16.2 -18.7 32 232 A E - 0 0 164 -2,-0.2 -1,-0.0 -3,-0.1 0, 0.0 -0.968 30.0-127.4-109.2 112.4 57.4 -19.9 -19.7 33 233 A P - 0 0 75 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 -0.113 25.2 -85.7 -61.6 161.3 55.0 -21.5 -17.0 34 234 A L - 0 0 31 1,-0.1 2,-0.1 17,-0.1 71,-0.0 -0.454 43.8-119.2 -73.3 130.2 55.6 -24.5 -14.8 35 235 A P > - 0 0 52 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 -0.375 32.5 -99.5 -69.0 150.3 54.7 -28.0 -16.3 36 236 A E T 3 S+ 0 0 139 1,-0.2 -2,-0.1 -2,-0.1 12,-0.0 0.702 121.6 60.4 -42.0 -34.6 52.1 -30.1 -14.6 37 237 A N T 3 S+ 0 0 121 1,-0.1 2,-0.4 2,-0.0 -1,-0.2 0.999 103.1 55.4 -59.0 -58.5 54.7 -32.3 -12.9 38 238 A V S < S+ 0 0 23 -3,-0.5 2,-0.2 67,-0.0 -1,-0.1 -0.580 82.5 150.2 -77.3 122.5 56.1 -29.2 -11.1 39 239 A K - 0 0 55 -2,-0.4 66,-0.2 1,-0.1 2,-0.1 -0.705 41.2-105.4-138.6-170.6 53.2 -27.6 -9.3 40 240 A F - 0 0 3 -2,-0.2 -1,-0.1 1,-0.1 8,-0.1 -0.075 23.4-167.3-103.2-154.7 52.1 -25.6 -6.2 41 241 A Y - 0 0 91 6,-0.3 6,-0.6 5,-0.2 -1,-0.1 -0.239 8.5-177.3-158.0-105.7 50.4 -26.6 -3.0 42 242 A Y S > S- 0 0 16 4,-0.1 3,-0.9 57,-0.1 58,-0.2 0.808 87.6 -0.3 80.2 104.0 48.8 -24.6 -0.2 43 243 A D T 3 S- 0 0 108 56,-2.0 2,-0.6 1,-0.3 57,-0.1 0.854 129.3 -67.5 55.6 37.3 47.5 -26.6 2.7 44 244 A G T 3 S+ 0 0 46 55,-0.3 2,-2.7 1,-0.2 -1,-0.3 -0.002 109.6 128.8 76.2 -31.6 48.7 -29.6 0.8 45 245 A K < - 0 0 162 -3,-0.9 -1,-0.2 -2,-0.6 2,-0.2 -0.274 55.7-149.1 -59.3 73.6 46.0 -28.7 -1.7 46 246 A V + 0 0 64 -2,-2.7 2,-0.4 -6,-0.1 -5,-0.2 -0.248 30.4 169.6 -48.6 107.2 48.2 -28.8 -4.8 47 247 A M - 0 0 45 -6,-0.6 -6,-0.3 -2,-0.2 -1,-0.0 -0.984 30.2-130.9-137.6 128.6 46.5 -26.2 -6.9 48 248 A K - 0 0 66 -2,-0.4 2,-0.2 -8,-0.1 -9,-0.1 -0.029 28.6-164.0 -63.0 171.1 47.5 -24.5 -10.2 49 249 A L - 0 0 32 37,-0.0 -1,-0.1 41,-0.0 37,-0.0 -0.706 29.3 -60.9-145.0-171.4 47.2 -20.7 -10.7 50 250 A S > - 0 0 14 -2,-0.2 4,-3.5 1,-0.1 5,-0.1 -0.625 46.2-123.7 -79.2 144.2 47.2 -17.7 -13.0 51 251 A P H > S+ 0 0 70 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.876 112.1 53.7 -55.4 -40.8 50.4 -17.3 -15.1 52 252 A K H > S+ 0 0 141 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.994 114.0 39.0 -57.5 -65.1 50.8 -13.8 -13.8 53 253 A A H > S+ 0 0 0 32,-0.5 4,-4.1 2,-0.2 5,-0.2 0.878 112.7 61.6 -52.4 -40.5 50.7 -14.9 -10.2 54 254 A E H X S+ 0 0 17 -4,-3.5 4,-2.9 2,-0.2 -2,-0.2 0.965 107.5 40.0 -49.0 -67.4 52.7 -18.0 -11.2 55 255 A E H X S+ 0 0 35 -4,-2.7 4,-1.6 1,-0.2 -1,-0.2 0.912 115.9 53.1 -51.0 -45.1 55.7 -16.1 -12.3 56 256 A V H >X S+ 0 0 7 -4,-2.6 4,-1.1 -5,-0.3 3,-0.8 0.950 109.7 48.0 -55.8 -50.6 55.2 -13.8 -9.3 57 257 A A H 3X S+ 0 0 0 -4,-4.1 4,-2.8 1,-0.3 3,-0.3 0.931 102.6 62.5 -54.7 -48.2 55.2 -16.7 -7.0 58 258 A T H 3X S+ 0 0 6 -4,-2.9 4,-2.3 1,-0.2 -1,-0.3 0.841 96.8 61.0 -46.9 -38.3 58.3 -18.2 -8.6 59 259 A F H X< S+ 0 0 34 -4,-1.6 3,-1.0 -3,-0.8 -1,-0.2 0.975 109.2 39.2 -53.5 -60.1 60.1 -15.1 -7.5 60 260 A F H >< S+ 0 0 18 -4,-1.1 3,-2.7 -3,-0.3 4,-0.5 0.955 111.9 60.2 -53.6 -50.6 59.4 -15.8 -3.9 61 261 A A H >< S+ 0 0 0 -4,-2.8 3,-0.6 1,-0.3 -1,-0.3 0.787 100.0 56.6 -47.5 -34.2 60.0 -19.5 -4.6 62 262 A K T << S+ 0 0 103 -4,-2.3 -1,-0.3 -3,-1.0 -2,-0.2 0.208 113.8 37.4 -89.6 20.6 63.5 -18.6 -5.7 63 263 A M T < S+ 0 0 13 -3,-2.7 6,-0.7 -5,-0.1 -1,-0.2 0.265 71.9 113.6-151.5 13.7 64.5 -17.0 -2.4 64 264 A L S < S+ 0 0 46 -3,-0.6 -2,-0.1 -4,-0.5 -3,-0.1 0.848 86.8 49.0 -56.1 -40.6 62.8 -19.1 0.4 65 265 A D S S+ 0 0 127 -4,-0.2 -1,-0.3 4,-0.1 2,-0.1 0.854 96.6 94.2 -68.0 -34.1 66.3 -20.0 1.5 66 266 A H S >> S- 0 0 58 1,-0.1 3,-1.2 3,-0.1 4,-0.6 -0.357 84.1-125.4 -67.5 136.7 67.3 -16.4 1.4 67 267 A E H 3> S+ 0 0 116 1,-0.3 4,-0.6 2,-0.2 3,-0.3 0.664 104.6 73.5 -52.3 -23.7 67.1 -14.4 4.6 68 268 A Y H >4 S+ 0 0 20 1,-0.3 3,-2.8 2,-0.2 -1,-0.3 0.980 95.7 49.1 -56.9 -51.6 64.9 -11.8 2.8 69 269 A T H <4 S+ 0 0 11 -3,-1.2 -1,-0.3 -6,-0.7 -2,-0.2 0.717 107.9 55.4 -60.1 -21.5 62.0 -14.3 2.9 70 270 A T H 3< S+ 0 0 86 -4,-0.6 2,-0.7 -3,-0.3 -1,-0.3 0.553 88.6 99.1 -87.0 -7.8 62.8 -14.7 6.6 71 271 A K > S+ 0 0 122 -2,-0.7 4,-1.8 1,-0.2 3,-0.7 0.910 94.6 45.1 -46.3 -65.0 59.0 -9.9 8.2 73 273 A I H 3> S+ 0 0 95 1,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.846 111.4 56.8 -50.8 -39.7 58.6 -6.4 6.6 74 274 A F H 3> S+ 0 0 1 -6,-0.2 4,-1.6 1,-0.2 -1,-0.3 0.917 105.1 51.6 -58.6 -46.3 59.8 -8.0 3.4 75 275 A R H X S+ 0 0 1 -4,-1.6 4,-2.6 2,-0.2 3,-0.7 0.992 110.3 49.2 -61.9 -77.5 55.3 -9.7 -1.0 79 279 A F H 3X S+ 0 0 38 -4,-1.8 4,-2.2 1,-0.3 3,-0.2 0.778 114.7 44.3 -22.8 -71.9 51.8 -11.0 0.1 80 280 A K H 3X S+ 0 0 121 -4,-1.7 4,-1.4 1,-0.2 -1,-0.3 0.825 114.6 46.4 -47.9 -53.0 50.0 -7.7 -0.7 81 281 A D H < S+ 0 0 3 -4,-2.6 3,-1.5 -3,-0.2 -2,-0.2 0.934 98.7 59.2 -58.1 -53.8 51.1 -10.7 -5.0 83 283 A R H >< S+ 0 0 85 -4,-2.2 3,-1.8 1,-0.3 -1,-0.2 0.923 103.0 53.4 -38.5 -60.4 47.3 -10.5 -4.4 84 284 A K H 3< S+ 0 0 133 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.799 100.7 64.1 -46.9 -35.1 47.1 -7.8 -7.0 85 285 A E T << S+ 0 0 61 -3,-1.5 -32,-0.5 -4,-1.0 2,-0.3 0.121 102.6 51.6 -83.8 25.2 48.9 -10.1 -9.5 86 286 A M S < S- 0 0 18 -3,-1.8 2,-0.1 -34,-0.2 -37,-0.0 -0.980 87.1 -74.6-155.3 170.1 46.2 -12.7 -9.6 87 287 A T > - 0 0 61 -2,-0.3 4,-3.7 1,-0.1 5,-0.3 -0.278 39.6-115.1 -72.5 147.1 42.6 -13.6 -10.1 88 288 A N H > S+ 0 0 107 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.906 116.0 55.7 -39.7 -62.5 39.8 -12.9 -7.6 89 289 A E H >> S+ 0 0 56 2,-0.2 4,-2.1 1,-0.2 3,-0.9 0.867 114.4 37.7 -37.8 -66.8 39.2 -16.6 -7.2 90 290 A E H 3> S+ 0 0 16 1,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.952 114.4 56.5 -50.8 -55.2 42.9 -17.3 -6.2 91 291 A K H 3< S+ 0 0 80 -4,-3.7 -1,-0.3 1,-0.3 -2,-0.2 0.809 108.3 50.3 -46.8 -34.6 42.9 -14.0 -4.3 92 292 A N H << S+ 0 0 109 -4,-2.8 3,-0.5 -3,-0.9 -1,-0.3 0.951 112.8 42.0 -72.3 -50.1 40.0 -15.4 -2.3 93 293 A I H < S+ 0 0 78 -4,-2.1 2,-0.9 1,-0.2 -2,-0.2 0.810 102.8 65.8 -70.4 -34.1 41.4 -18.8 -1.4 94 294 A I < + 0 0 7 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.1 -0.181 52.1 145.2 -90.0 49.7 45.0 -17.7 -0.5 95 295 A T S S+ 0 0 101 -2,-0.9 2,-0.3 -3,-0.5 -1,-0.2 0.531 73.7 39.8 -59.6 -4.0 44.0 -15.7 2.6 96 296 A N + 0 0 38 -3,-0.2 -1,-0.2 1,-0.1 3,-0.1 -0.870 46.2 178.6-155.9 118.3 47.3 -17.0 3.9 97 297 A L S > S+ 0 0 28 -2,-0.3 3,-3.6 1,-0.2 2,-2.7 0.704 84.7 82.5 -82.5 -24.0 50.7 -17.5 2.4 98 298 A S T 3 S+ 0 0 90 1,-0.3 -1,-0.2 -3,-0.1 3,-0.0 -0.230 99.1 40.8 -72.6 43.6 51.6 -18.6 6.0 99 299 A K T 3 S+ 0 0 110 -2,-2.7 -56,-2.0 -3,-0.1 -1,-0.3 0.117 95.1 107.9-169.7 -2.2 50.0 -21.8 4.6 100 300 A C < - 0 0 22 -3,-3.6 2,-0.3 -58,-0.2 -3,-0.1 -0.336 56.0-145.4 -84.1 170.7 51.5 -21.9 1.1 101 301 A D + 0 0 47 1,-0.1 4,-0.3 -2,-0.1 3,-0.3 -0.739 30.6 158.3-144.3 94.4 54.2 -24.2 -0.1 102 302 A F > + 0 0 14 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.526 54.5 101.0 -89.0 -8.3 56.8 -23.0 -2.7 103 303 A T H > S+ 0 0 69 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.879 81.6 48.1 -41.8 -53.9 59.2 -25.8 -1.6 104 304 A Q H > S+ 0 0 44 -3,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.950 112.7 49.6 -53.3 -52.0 58.3 -27.9 -4.6 105 305 A M H > S+ 0 0 11 -4,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.851 107.2 54.6 -55.0 -43.0 58.8 -24.8 -6.8 106 306 A S H X S+ 0 0 13 -4,-2.8 4,-2.5 1,-0.2 5,-0.3 0.975 105.3 55.7 -53.8 -54.4 62.2 -24.1 -5.2 107 307 A Q H X S+ 0 0 114 -4,-2.5 4,-3.3 1,-0.2 -2,-0.2 0.847 102.8 53.1 -43.9 -57.4 63.2 -27.7 -6.1 108 308 A Y H X S+ 0 0 85 -4,-1.7 4,-4.0 2,-0.2 5,-0.4 0.949 111.0 45.4 -49.6 -58.9 62.5 -27.4 -9.8 109 309 A F H X S+ 0 0 35 -4,-1.7 4,-2.9 1,-0.3 -1,-0.2 0.933 113.6 48.4 -55.1 -45.4 64.6 -24.3 -10.2 110 310 A K H X S+ 0 0 119 -4,-2.5 4,-3.0 2,-0.2 -1,-0.3 0.919 116.7 46.4 -59.4 -39.5 67.4 -25.7 -8.2 111 311 A A H X S+ 0 0 53 -4,-3.3 4,-3.7 -5,-0.3 -2,-0.2 0.993 110.7 48.3 -63.2 -63.1 67.0 -28.8 -10.4 112 312 A Q H X S+ 0 0 79 -4,-4.0 4,-3.6 1,-0.2 -1,-0.2 0.845 113.7 54.1 -45.0 -34.8 66.8 -26.9 -13.7 113 313 A T H X S+ 0 0 71 -4,-2.9 4,-4.0 -5,-0.4 -2,-0.2 0.998 109.4 41.1 -63.6 -69.1 69.9 -25.2 -12.3 114 314 A E H < S+ 0 0 60 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.831 116.3 54.9 -49.1 -33.2 72.0 -28.3 -11.5 115 315 A A H X S+ 0 0 56 -4,-3.7 4,-0.5 -5,-0.2 3,-0.4 0.987 109.6 42.7 -63.5 -56.7 70.6 -29.4 -14.9 116 316 A R H >< S+ 0 0 59 -4,-3.6 2,-2.0 1,-0.3 3,-1.4 0.898 109.5 60.4 -54.4 -38.6 71.9 -26.3 -16.5 117 317 A K T 3< S+ 0 0 79 -4,-4.0 -1,-0.3 1,-0.3 -4,-0.1 -0.401 112.0 39.6 -85.1 52.7 75.0 -27.0 -14.4 118 318 A Q T 34 S+ 0 0 81 -2,-2.0 -1,-0.3 -3,-0.4 -2,-0.2 0.176 84.0 132.6-175.0 -9.7 75.2 -30.2 -16.3 119 319 A M << - 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0 0 59 -2,-0.2 4,-2.0 1,-0.1 3,-0.3 -0.869 48.4-100.5-134.1 167.8 71.1 21.0 4.2 370 570 A T H > S+ 0 0 6 -80,-0.4 4,-2.4 -2,-0.3 5,-0.3 0.933 117.5 61.1 -55.2 -50.8 73.3 19.7 1.4 371 571 A G H > S+ 0 0 45 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.888 107.2 45.9 -43.1 -48.2 72.2 22.3 -1.1 372 572 A I H > S+ 0 0 75 -3,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.968 107.7 56.3 -59.5 -57.0 73.4 25.0 1.2 373 573 A L H X S+ 0 0 1 -4,-2.0 4,-1.9 1,-0.3 -1,-0.2 0.853 113.5 41.2 -43.6 -45.2 76.7 23.4 1.9 374 574 A N H X S+ 0 0 35 -4,-2.4 4,-3.4 2,-0.2 -1,-0.3 0.902 105.7 61.6 -75.4 -38.8 77.4 23.2 -1.8 375 575 A K H X S+ 0 0 118 -4,-2.6 4,-1.5 -5,-0.3 -2,-0.2 0.931 108.6 46.7 -52.8 -42.7 76.1 26.7 -2.6 376 576 A H H >X S+ 0 0 39 -4,-2.6 4,-1.4 1,-0.2 3,-1.1 0.984 111.3 49.6 -59.2 -60.0 78.8 27.9 -0.3 377 577 A L H 3X S+ 0 0 1 -4,-1.9 4,-1.9 1,-0.3 3,-0.3 0.834 105.1 60.5 -45.6 -43.1 81.5 25.7 -1.9 378 578 A Q H 3< S+ 0 0 67 -4,-3.4 -1,-0.3 1,-0.2 -2,-0.2 0.884 102.7 48.9 -56.4 -44.1 80.5 26.9 -5.3 379 579 A D H << S+ 0 0 112 -4,-1.5 -1,-0.2 -3,-1.1 -2,-0.2 0.812 112.2 50.2 -68.3 -25.2 81.3 30.5 -4.5 380 580 A L H < S- 0 0 39 -4,-1.4 2,-0.3 -3,-0.3 -2,-0.2 0.761 132.0 -0.9 -81.8 -27.2 84.7 29.3 -3.1 381 581 A M S >< S- 0 0 15 -4,-1.9 3,-1.9 -5,-0.2 -1,-0.3 -0.950 82.0 -99.2-163.5 142.7 85.3 27.3 -6.3 382 582 A E T 3 S+ 0 0 69 -2,-0.3 3,-0.1 1,-0.3 -3,-0.1 -0.502 111.0 4.0 -68.2 123.5 83.5 26.6 -9.6 383 583 A G T 3 S+ 0 0 38 -2,-0.3 -1,-0.3 1,-0.3 2,-0.3 0.668 90.7 159.3 76.0 15.3 81.9 23.2 -9.3 384 584 A L < + 0 0 0 -3,-1.9 2,-0.3 -7,-0.2 -1,-0.3 -0.570 9.8 150.1 -74.5 134.7 83.0 22.8 -5.7 385 585 A T >> - 0 0 50 -2,-0.3 4,-0.6 -8,-0.2 3,-0.6 -0.970 59.7 -94.3-159.9 157.6 80.8 20.3 -3.9 386 586 A A H >> S+ 0 0 2 -2,-0.3 3,-1.0 1,-0.2 4,-0.8 0.816 117.2 60.5 -42.6 -47.5 81.1 17.8 -1.1 387 587 A K H >> S+ 0 0 116 1,-0.2 4,-1.4 2,-0.2 3,-1.1 0.940 91.2 68.8 -47.2 -56.3 81.9 14.8 -3.4 388 588 A V H <> S+ 0 0 11 -3,-0.6 4,-2.4 1,-0.3 -1,-0.2 0.735 94.3 57.1 -32.3 -49.0 85.1 16.5 -4.6 389 589 A F H X S+ 0 0 45 -4,-3.4 4,-1.4 1,-0.3 3,-0.8 0.907 116.1 51.0 -51.4 -39.1 97.2 10.8 0.3 398 598 A L H >X S+ 0 0 3 -4,-1.9 4,-1.4 -5,-0.5 3,-0.6 0.939 96.4 66.8 -62.1 -48.7 98.0 8.0 -2.2 399 599 A Q H 3< S+ 0 0 56 -4,-1.0 -1,-0.2 1,-0.3 -2,-0.2 0.767 106.9 43.1 -45.5 -28.5 100.1 10.3 -4.3 400 600 A Q H XX S+ 0 0 107 -4,-1.2 3,-2.0 -3,-0.8 4,-1.9 0.836 102.5 65.3 -88.5 -35.8 102.5 10.4 -1.4 401 601 A Q H XX S+ 0 0 31 -4,-1.4 4,-1.2 -3,-0.6 3,-1.0 0.955 100.9 48.8 -51.7 -56.6 102.5 6.7 -0.4 402 602 A L H 3< S+ 0 0 6 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.1 0.413 112.4 53.2 -66.0 4.3 104.1 5.6 -3.7 403 603 A K H <4 S+ 0 0 132 -3,-2.0 -1,-0.3 -5,-0.3 -2,-0.3 0.650 121.3 29.3-104.9 -32.1 106.6 8.3 -2.9 404 604 A E H << S+ 0 0 113 -4,-1.9 -2,-0.2 -3,-1.0 -3,-0.2 0.934 120.6 42.2 -90.6 -73.6 107.2 6.9 0.6 405 605 A L S < S+ 0 0 73 -4,-1.2 2,-0.5 13,-0.1 -3,-0.2 0.294 96.0 103.7 -62.8 13.7 106.7 3.2 0.8 406 606 A T - 0 0 17 -5,-0.4 9,-0.0 13,-0.0 -4,-0.0 -0.874 59.3-151.9-107.5 128.4 108.5 2.8 -2.5 407 607 A A - 0 0 44 -2,-0.5 8,-0.1 1,-0.1 -2,-0.1 -0.843 9.8-146.8-104.9 126.1 112.1 1.6 -2.8 408 608 A P S S+ 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.915 101.8 38.1 -48.6 -59.3 114.5 2.6 -5.7 409 609 A D S S+ 0 0 106 2,-0.0 -2,-0.0 0, 0.0 0, 0.0 0.899 92.7 126.1 -63.0 -39.9 116.5 -0.6 -5.8 410 610 A E - 0 0 26 1,-0.1 2,-0.1 4,-0.1 -4,-0.0 0.363 61.5-116.5 -25.5 136.0 113.3 -2.8 -5.2 411 611 A N > - 0 0 59 1,-0.1 4,-4.9 4,-0.0 5,-0.2 -0.454 26.1-111.0 -77.6 152.2 112.3 -5.6 -7.5 412 612 A I H > S+ 0 0 66 2,-0.2 4,-4.3 1,-0.2 5,-0.2 0.933 117.7 49.3 -48.0 -59.5 109.0 -5.4 -9.4 413 613 A P H > S+ 0 0 92 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.901 119.4 40.3 -47.9 -46.0 107.3 -8.3 -7.5 414 614 A A H > S+ 0 0 44 2,-0.2 4,-3.6 1,-0.2 5,-0.3 0.984 113.8 53.1 -65.0 -56.5 108.4 -6.5 -4.3 415 615 A K H X S+ 0 0 5 -4,-4.9 4,-2.4 1,-0.2 -1,-0.2 0.864 106.9 54.7 -43.5 -47.3 107.6 -3.1 -5.8 416 616 A I H >X S+ 0 0 51 -4,-4.3 4,-2.1 2,-0.2 3,-0.7 0.968 110.7 42.4 -53.0 -60.8 104.1 -4.5 -6.6 417 617 A L H 3X S+ 0 0 92 -4,-2.1 4,-2.5 1,-0.3 5,-0.3 0.958 110.8 57.9 -51.5 -48.2 103.5 -5.5 -3.0 418 618 A S H 3X S+ 0 0 7 -4,-3.6 4,-0.6 1,-0.2 -1,-0.3 0.844 107.1 50.8 -48.8 -37.9 105.1 -2.1 -2.0 419 619 A Y H XX S+ 0 0 8 -4,-2.4 3,-1.7 -3,-0.7 4,-1.2 0.954 106.8 49.3 -66.0 -56.6 102.3 -0.6 -4.2 420 620 A N H 3X S+ 0 0 89 -4,-2.1 4,-1.2 1,-0.3 3,-0.3 0.885 103.9 61.5 -52.9 -39.9 99.4 -2.4 -2.6 421 621 A R H 3X S+ 0 0 102 -4,-2.5 4,-1.1 1,-0.2 -1,-0.3 0.783 98.9 58.9 -58.3 -27.2 100.6 -1.5 0.8 422 622 A A H X S+ 0 0 5 -4,-0.9 3,-1.5 1,-0.2 4,-0.5 0.990 104.7 42.9 -65.3 -61.7 94.4 5.2 1.8 427 627 A A H 3X S+ 0 0 35 -4,-1.7 4,-0.9 1,-0.3 -1,-0.2 0.521 89.0 99.2 -64.8 -0.3 91.1 3.4 2.8 428 628 A I H 3< S+ 0 0 121 -4,-0.6 -1,-0.3 -3,-0.3 -2,-0.2 0.624 92.6 31.4 -60.9 -15.4 92.5 3.9 6.3 429 629 A L H <4 S+ 0 0 51 -3,-1.5 -1,-0.2 -4,-0.1 -2,-0.2 0.689 103.9 68.5-114.1 -32.2 90.1 6.9 6.6 430 630 A C H < S- 0 0 28 -4,-0.5 -2,-0.2 1,-0.1 -3,-0.1 0.645 91.6-138.6 -63.8 -14.4 87.1 6.0 4.4 431 631 A N < 0 0 77 -4,-0.9 -1,-0.1 1,-0.0 -93,-0.1 0.344 360.0 360.0 69.3 -5.9 86.3 3.4 7.1 432 632 A H 0 0 76 -5,-0.2 -4,-0.1 8,-0.0 -1,-0.0 0.918 360.0 360.0 -43.0 360.0 85.5 1.3 4.0 433 ! 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 0.0 434 708 A R 0 0 260 0, 0.0 4,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 31.8 92.5 -13.9 1.4 435 709 A E + 0 0 178 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.761 360.0 23.7-111.3 -65.1 94.1 -14.4 4.8 436 710 A E S S+ 0 0 161 1,-0.1 2,-0.5 2,-0.0 3,-0.1 0.700 128.8 54.4 -75.9 -19.2 94.6 -11.0 6.6 437 711 A N + 0 0 62 1,-0.1 -1,-0.1 2,-0.1 4,-0.0 -0.973 50.8 124.0-119.8 127.7 91.8 -9.7 4.4 438 712 A K S S+ 0 0 91 -2,-0.5 -1,-0.1 -4,-0.0 3,-0.1 0.026 85.2 43.1-164.7 20.2 88.4 -11.4 4.2 439 713 A Q S S+ 0 0 133 1,-0.1 2,-0.2 -3,-0.1 -2,-0.1 0.450 90.3 87.4-142.5 -32.1 86.3 -8.3 5.1 440 714 A I S S- 0 0 82 1,-0.1 -1,-0.1 0, 0.0 2,-0.1 -0.566 77.2-118.5 -79.3 142.7 87.8 -5.4 3.2 441 715 A A - 0 0 60 -2,-0.2 -1,-0.1 1,-0.1 -2,-0.1 -0.342 20.6-117.2 -79.3 162.9 86.5 -4.8 -0.3 442 716 A L S S- 0 0 146 -2,-0.1 3,-0.5 2,-0.1 4,-0.2 0.674 78.2 -19.3 -69.3-131.6 88.4 -4.9 -3.6 443 717 A G S > S+ 0 0 17 1,-0.2 3,-2.4 2,-0.1 2,-1.2 0.904 86.4 127.2 -43.9 -60.7 88.9 -2.0 -6.0 444 718 A T T 3> S+ 0 0 39 1,-0.3 4,-0.8 2,-0.2 -1,-0.2 -0.040 83.7 34.5 36.2 -74.9 86.0 0.2 -4.6 445 719 A S H >>>S+ 0 0 24 -2,-1.2 4,-1.6 -3,-0.5 3,-1.5 0.977 125.3 43.4 -61.7 -58.5 88.3 3.2 -4.1 446 720 A K H X45S+ 0 0 44 -3,-2.4 3,-0.5 1,-0.3 4,-0.3 0.942 100.8 71.9 -50.7 -51.9 90.3 2.4 -7.1 447 721 A L H 345S- 0 0 80 1,-0.2 -1,-0.3 2,-0.1 -2,-0.2 0.734 132.9 -22.0 -36.2 -37.5 87.1 1.6 -9.0 448 722 A N H <<5S+ 0 0 69 -3,-1.5 -1,-0.2 -4,-0.8 -2,-0.2 0.082 119.5 76.4-174.3 49.2 86.5 5.4 -9.0 449 723 A X T <<5S+ 0 0 65 -4,-1.6 -54,-0.7 -3,-0.5 2,-0.4 0.629 79.3 56.6-134.6 -29.3 88.2 7.5 -6.4 450 724 A L S > - 0 0 0 -2,-0.4 3,-0.9 -60,-0.2 4,-0.7 -0.425 25.1-155.5 -58.1 116.3 93.4 9.6 -10.3 452 726 A P H 3> S+ 0 0 1 0, 0.0 4,-3.1 0, 0.0 -1,-0.2 0.790 87.9 76.9 -65.1 -29.4 94.8 6.7 -12.3 453 727 A R H 3> S+ 0 0 10 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.910 92.9 55.9 -47.6 -39.6 97.2 9.1 -14.0 454 728 A I H <> S+ 0 0 13 -3,-0.9 4,-1.8 2,-0.2 -1,-0.2 0.973 106.2 45.8 -57.7 -57.9 99.0 8.8 -10.6 455 729 A T H X S+ 0 0 5 -4,-0.7 4,-1.8 1,-0.2 3,-0.3 0.929 114.6 53.0 -51.0 -45.1 99.3 5.0 -10.8 456 730 A V H >X S+ 0 0 1 -4,-3.1 4,-2.1 1,-0.2 3,-1.2 0.953 106.4 46.3 -54.5 -67.3 100.4 5.5 -14.4 457 731 A A H 3X S+ 0 0 4 -4,-2.7 4,-3.2 1,-0.3 -1,-0.2 0.745 111.8 56.8 -50.4 -26.2 103.3 8.0 -13.9 458 732 A W H 3X S+ 0 0 15 -4,-1.8 4,-0.7 -3,-0.3 -1,-0.3 0.881 104.4 48.8 -72.6 -44.2 104.4 5.7 -11.1 459 733 A C H S+ 0 0 2 -4,-1.8 5,-3.6 -3,-1.2 4,-0.7 0.889 116.7 45.4 -60.9 -39.1 104.7 2.7 -13.3 460 734 A K H ><5S+ 0 0 65 -4,-2.1 3,-1.4 3,-0.2 -2,-0.2 0.978 106.7 55.7 -67.4 -56.9 106.6 4.8 -15.7 461 735 A K H 3<5S+ 0 0 46 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.610 126.1 24.9 -53.4 -14.1 108.9 6.4 -13.1 462 736 A W H 3<5S- 0 0 87 -4,-0.7 -1,-0.3 -3,-0.3 -2,-0.2 0.362 110.9-110.8-134.0 2.9 109.9 3.0 -12.1 463 737 A G T <<5 + 0 0 54 -3,-1.4 -3,-0.2 -4,-0.7 -4,-0.1 0.942 52.6 166.5 65.0 52.2 109.3 0.9 -15.2 464 738 A V < - 0 0 5 -5,-3.6 2,-0.5 -8,-0.2 -1,-0.2 -0.874 42.9-121.5-104.3 113.1 106.3 -1.2 -14.0 465 739 A P > - 0 0 81 0, 0.0 3,-2.7 0, 0.0 4,-0.4 -0.300 23.4-145.2 -54.1 101.2 104.4 -3.0 -16.7 466 740 A I G >> S+ 0 0 46 -2,-0.5 4,-2.8 1,-0.3 3,-1.1 0.786 91.6 73.9 -37.6 -43.1 101.0 -1.5 -16.1 467 741 A E G 34 S+ 0 0 56 1,-0.3 -1,-0.3 2,-0.2 8,-0.1 0.814 86.2 68.2 -44.7 -35.4 99.2 -4.7 -17.0 468 742 A K G <4 S+ 0 0 59 -3,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.931 113.9 23.8 -53.1 -52.7 100.4 -6.0 -13.6 469 743 A I T <4 S+ 0 0 31 -3,-1.1 2,-0.5 -4,-0.4 -2,-0.2 0.860 128.2 46.9 -85.2 -36.6 98.2 -3.6 -11.6 470 744 A Y S < S- 0 0 8 -4,-2.8 -1,-0.2 4,-0.0 2,-0.0 -0.928 73.1-150.1-113.8 124.9 95.5 -3.0 -14.3 471 745 A N > - 0 0 53 -2,-0.5 4,-2.7 -3,-0.1 5,-0.3 -0.227 39.4 -91.1 -75.3 177.4 93.9 -5.8 -16.3 472 746 A K H > S+ 0 0 114 1,-0.2 4,-3.6 2,-0.2 3,-0.3 0.967 124.8 47.6 -53.7 -65.0 92.6 -5.2 -19.8 473 747 A T H > S+ 0 0 92 1,-0.3 4,-1.1 2,-0.2 -1,-0.2 0.837 119.2 39.5 -48.3 -42.0 89.1 -4.3 -18.8 474 748 A Q H > S+ 0 0 53 2,-0.2 4,-1.1 1,-0.2 -1,-0.3 0.782 116.4 50.8 -80.7 -27.7 90.3 -1.8 -16.2 475 749 A R H < S+ 0 0 64 -4,-2.7 -2,-0.2 -3,-0.3 7,-0.2 0.841 104.6 60.3 -74.5 -30.4 93.1 -0.7 -18.4 476 750 A E H >< S+ 0 0 61 -4,-3.6 3,-1.0 -5,-0.3 -2,-0.2 0.868 103.0 50.3 -62.0 -39.1 90.4 -0.2 -21.1 477 751 A K H 3< S+ 0 0 55 -4,-1.1 -1,-0.2 1,-0.3 -2,-0.2 0.835 114.7 43.3 -67.8 -35.0 88.6 2.3 -18.9 478 752 A F T 3X S+ 0 0 6 -4,-1.1 2,-2.3 2,-0.1 4,-2.3 0.128 75.6 136.9 -97.8 18.8 91.9 4.2 -18.3 479 753 A A T <4 S+ 0 0 35 -3,-1.0 -3,-0.1 1,-0.2 -4,-0.0 -0.467 76.6 34.1 -70.1 79.1 92.8 3.9 -22.0 480 754 A W T > S+ 0 0 5 -2,-2.3 4,-4.4 -475,-0.1 -1,-0.2 -0.410 106.7 63.1 171.2 -63.8 94.0 7.6 -22.1 481 755 A A T 4 S+ 0 0 0 2,-0.2 -2,-0.2 1,-0.2 -3,-0.1 0.891 111.0 46.8 -46.0 -42.9 95.4 8.1 -18.6 482 756 A I T < S+ 0 0 39 -4,-2.3 -1,-0.2 -7,-0.2 -3,-0.1 0.966 118.9 35.8 -59.5 -81.6 97.8 5.5 -19.8 483 757 A D T 4 S+ 0 0 68 1,-0.2 2,-1.5 -5,-0.1 -2,-0.2 0.839 118.9 54.0 -36.9 -58.5 98.6 6.9 -23.2 484 758 A M S < S+ 0 0 60 -4,-4.4 2,-0.3 2,-0.0 -1,-0.2 -0.602 95.5 77.8 -88.4 83.0 98.4 10.5 -21.9 485 759 A A - 0 0 29 -2,-1.5 2,-0.3 -29,-0.1 -31,-0.0 -0.891 50.6-159.1-179.5 149.6 100.9 10.4 -19.0 486 760 A D > - 0 0 45 -2,-0.3 3,-1.3 -33,-0.0 -29,-0.2 -0.985 41.3-108.5-137.7 140.7 104.6 10.6 -18.2 487 761 A E T 3 S+ 0 0 100 -2,-0.3 -26,-0.0 1,-0.3 -30,-0.0 0.677 117.7 73.9 -40.1 -20.9 106.3 9.4 -15.0 488 762 A D T 3 S+ 0 0 90 2,-0.0 2,-0.5 -28,-0.0 -1,-0.3 0.012 73.2 125.8 -84.0 25.4 106.7 13.2 -14.5 489 763 A Y < - 0 0 39 -3,-1.3 2,-0.5 -36,-0.1 -4,-0.0 -0.765 37.3-176.1 -92.1 132.5 103.0 13.4 -13.7 490 764 A E 0 0 62 -2,-0.5 -2,-0.0 1,-0.2 -36,-0.0 -0.946 360.0 360.0-130.8 109.2 101.9 15.1 -10.5 491 765 A F 0 0 6 -2,-0.5 -1,-0.2 -96,-0.1 -240,-0.1 0.900 360.0 360.0 -60.4 360.0 98.2 15.1 -9.6