==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER NUCLEOTIDYLTRANSFERASE 23-SEP-93 1KFD . COMPND 2 MOLECULE: DNA POLYMERASE I KLENOW FRAGMENT; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR L.S.BEESE,J.M.FRIEDMAN,T.A.STEITZ . 560 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26005.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 434 77.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 53 9.5 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 . 3 0.5 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-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 . 47 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 237 42.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 2.3 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 1 1 1 1 2 4 1 0 1 2 2 1 0 2 0 0 0 0 0 0 1 0 0 1 0 0 1 RESIDUES PER ALPHA HELIX . 0 1 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 0 0 PARALLEL BRIDGES PER LADDER . 3 0 2 0 0 4 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 . 2 0 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 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 1 324 A V 0 0 177 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-118.6 79.2 36.7 76.8 2 325 A I + 0 0 17 5,-0.0 2,-0.3 4,-0.0 171,-0.1 -0.814 360.0 136.1-176.1 142.5 75.5 38.1 76.6 3 326 A S >> - 0 0 40 -2,-0.2 3,-1.9 170,-0.1 4,-0.8 -0.912 57.9 -26.9-167.0-157.4 74.3 41.6 77.6 4 327 A Y T 34 S+ 0 0 130 1,-0.3 5,-0.1 -2,-0.3 166,-0.0 0.490 118.0 57.4 -55.1 -16.8 72.2 44.7 76.9 5 328 A D T 34 S+ 0 0 157 1,-0.1 -1,-0.3 3,-0.1 3,-0.0 0.599 100.2 57.5 -94.5 -14.2 72.1 44.5 73.1 6 329 A N T <4 S+ 0 0 88 -3,-1.9 51,-0.3 1,-0.1 2,-0.3 0.934 107.3 31.1 -80.7 -54.1 70.5 41.0 72.8 7 330 A Y S < S- 0 0 21 -4,-0.8 2,-0.4 49,-0.1 51,-0.2 -0.694 77.9-125.2-106.7 159.4 67.3 41.1 74.6 8 331 A V E -a 58 0A 61 49,-1.4 51,-2.1 -2,-0.3 2,-0.6 -0.839 9.5-144.6-109.2 141.6 65.0 44.1 75.1 9 332 A T E -a 59 0A 20 -2,-0.4 2,-0.8 49,-0.2 51,-0.2 -0.918 20.2-140.2 -98.3 126.7 63.8 45.3 78.4 10 333 A I + 0 0 0 49,-2.9 63,-0.4 -2,-0.6 3,-0.0 -0.775 34.4 160.1 -96.9 111.8 60.2 46.6 78.1 11 334 A L + 0 0 62 -2,-0.8 2,-0.3 61,-0.1 -1,-0.1 0.208 57.3 56.8-108.3 11.7 59.6 49.7 80.1 12 335 A D S > S- 0 0 68 1,-0.1 4,-1.9 61,-0.1 3,-0.4 -0.991 73.0-126.8-149.4 145.7 56.4 51.0 78.3 13 336 A E H > S+ 0 0 87 -2,-0.3 4,-3.2 1,-0.2 5,-0.2 0.772 104.6 58.8 -51.8 -45.2 52.9 49.8 77.5 14 337 A E H > S+ 0 0 161 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.929 111.0 43.4 -57.3 -44.6 53.0 50.5 73.7 15 338 A T H > S+ 0 0 40 -3,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.916 113.4 53.0 -67.1 -40.1 55.9 48.1 73.4 16 339 A L H X S+ 0 0 1 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.933 107.6 49.4 -62.1 -46.2 54.3 45.6 75.7 17 340 A K H X S+ 0 0 112 -4,-3.2 4,-2.0 1,-0.2 -1,-0.2 0.900 109.5 53.8 -62.1 -36.3 51.1 45.6 73.7 18 341 A A H X S+ 0 0 57 -4,-2.0 4,-1.8 -5,-0.2 -1,-0.2 0.905 109.5 47.6 -60.7 -43.9 53.2 45.0 70.6 19 342 A W H X S+ 0 0 18 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.899 108.0 54.8 -67.1 -36.0 54.9 42.1 72.2 20 343 A I H X S+ 0 0 5 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.908 105.1 54.5 -65.1 -37.7 51.5 40.6 73.3 21 344 A A H X S+ 0 0 36 -4,-2.0 4,-0.5 1,-0.2 -1,-0.2 0.925 110.7 44.7 -64.6 -41.8 50.2 40.7 69.7 22 345 A K H >X S+ 0 0 81 -4,-1.8 3,-0.8 1,-0.2 4,-0.5 0.854 110.8 53.5 -72.7 -26.5 53.2 38.7 68.6 23 346 A L H >< S+ 0 0 3 -4,-2.1 3,-0.8 1,-0.2 -2,-0.2 0.883 103.4 59.9 -68.3 -35.8 52.8 36.3 71.6 24 347 A E H 3< S+ 0 0 137 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.644 111.1 39.0 -64.0 -22.1 49.2 35.8 70.5 25 348 A K H << S+ 0 0 162 -3,-0.8 -1,-0.2 -4,-0.5 -2,-0.2 0.426 90.8 104.4-113.1 3.8 50.2 34.5 67.1 26 349 A A S << S- 0 0 22 -3,-0.8 66,-0.2 -4,-0.5 3,-0.1 -0.569 70.4-134.7 -80.5 143.7 53.3 32.5 68.2 27 350 A P S S- 0 0 117 0, 0.0 65,-0.6 0, 0.0 2,-0.3 0.945 88.4 -6.5 -62.7 -48.6 52.6 28.6 68.2 28 351 A V E S-b 92 0A 27 24,-0.2 2,-0.3 63,-0.1 65,-0.2 -0.931 73.8-164.3-137.8 151.5 54.3 28.2 71.6 29 352 A F E -b 93 0A 2 63,-1.4 65,-1.8 -2,-0.3 2,-0.3 -0.969 22.3-114.6-138.9 153.6 56.2 30.8 73.5 30 353 A A E -bC 94 51A 0 21,-3.0 21,-1.4 -2,-0.3 2,-0.3 -0.714 33.1-169.6 -85.1 142.4 58.6 30.6 76.5 31 354 A F E + C 0 50A 2 63,-2.1 65,-0.3 -2,-0.3 2,-0.3 -0.980 12.2 163.0-135.8 144.7 57.4 32.1 79.8 32 355 A D E - C 0 49A 19 17,-1.8 17,-2.6 -2,-0.3 2,-0.3 -0.972 19.0-150.8-155.5 155.1 59.2 32.8 83.0 33 356 A T E - C 0 48A 3 -2,-0.3 2,-0.4 15,-0.3 15,-0.3 -0.964 6.7-150.0-129.2 148.5 58.7 34.9 86.1 34 357 A E E + C 0 47A 17 13,-3.2 12,-2.9 -2,-0.3 13,-1.7 -0.946 22.6 176.2-117.8 142.1 61.2 36.6 88.5 35 358 A T E - C 0 45A 16 -2,-0.4 128,-0.5 10,-0.3 10,-0.2 -0.866 41.8-114.6-139.4 169.7 60.4 37.1 92.1 36 359 A D S S+ 0 0 47 8,-1.5 2,-0.3 -2,-0.3 9,-0.1 0.171 94.2 27.8 -93.0 19.8 61.9 38.3 95.4 37 360 A S - 0 0 47 7,-0.2 6,-0.1 1,-0.1 -1,-0.1 -0.952 62.3-132.4-172.4 148.7 61.8 34.9 97.2 38 361 A L S S+ 0 0 162 -2,-0.3 2,-1.4 1,-0.1 5,-0.1 0.624 84.2 97.8 -80.5 -17.5 61.9 31.1 96.7 39 362 A D >> - 0 0 56 1,-0.2 3,-1.6 3,-0.1 4,-1.3 -0.610 68.3-154.9 -77.3 101.6 58.9 30.7 99.0 40 363 A N T 34 S+ 0 0 19 -2,-1.4 -1,-0.2 1,-0.3 67,-0.1 0.725 88.0 48.1 -44.1 -35.8 56.2 30.5 96.4 41 364 A I T 34 S+ 0 0 13 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.734 121.0 34.2 -90.8 -14.5 53.4 31.8 98.6 42 365 A S T <4 S+ 0 0 45 -3,-1.6 -2,-0.2 2,-0.1 -1,-0.2 0.293 93.3 113.9-113.2 0.7 55.4 34.8 100.0 43 366 A A < - 0 0 3 -4,-1.3 2,-0.4 -5,-0.1 -5,-0.1 -0.452 57.2-142.5 -71.0 153.2 57.3 35.6 96.8 44 367 A N - 0 0 63 -2,-0.1 -8,-1.5 19,-0.0 2,-0.4 -0.968 20.3-112.6-120.5 134.0 56.5 38.8 95.0 45 368 A L E +C 35 0A 0 -2,-0.4 -10,-0.3 -10,-0.2 3,-0.1 -0.511 38.1 170.9 -64.5 115.6 56.5 39.1 91.3 46 369 A V E - 0 0 2 -12,-2.9 16,-2.5 -2,-0.4 17,-2.2 0.693 63.9 -30.6 -95.7 -29.7 59.4 41.4 90.4 47 370 A G E -CD 34 61A 0 -13,-1.7 -13,-3.2 14,-0.3 -1,-0.4 -0.967 54.5-136.2-178.9 162.8 59.3 40.9 86.5 48 371 A L E -CD 33 60A 0 12,-1.7 12,-2.8 -2,-0.3 2,-0.3 -0.876 14.3-156.8-130.5 165.0 58.3 38.4 83.8 49 372 A S E -CD 32 59A 0 -17,-2.6 -17,-1.8 -2,-0.3 2,-0.3 -1.000 6.9-174.2-149.7 149.0 60.0 37.2 80.5 50 373 A F E -CD 31 58A 1 8,-1.5 8,-1.8 -2,-0.3 2,-0.3 -0.923 9.1-160.8-136.4 161.1 59.0 35.6 77.3 51 374 A A E +CD 30 57A 0 -21,-1.4 -21,-3.0 -2,-0.3 6,-0.2 -0.984 8.1 179.5-145.2 130.9 60.6 34.2 74.2 52 375 A I E S+ 0 0 29 4,-1.8 -24,-0.2 1,-0.4 5,-0.1 0.539 74.7 4.4-108.1 -9.1 58.8 33.7 70.9 53 376 A E E > S- D 0 56A 113 3,-0.9 3,-2.5 -27,-0.1 -1,-0.4 -0.958 100.8 -65.9-168.8 150.3 61.7 32.4 68.8 54 377 A P T 3 S+ 0 0 65 0, 0.0 3,-0.1 0, 0.0 127,-0.1 -0.259 123.8 5.1 -52.7 109.8 65.4 31.4 69.5 55 378 A G T 3 S+ 0 0 34 1,-0.1 2,-0.9 122,-0.1 125,-0.1 0.196 104.1 102.2 103.0 -15.8 67.1 34.6 70.4 56 379 A V E < + D 0 53A 49 -3,-2.5 -4,-1.8 124,-0.1 -3,-0.9 -0.863 48.7 137.1-103.9 100.1 64.1 36.9 70.4 57 380 A A E - D 0 51A 2 -2,-0.9 -49,-1.4 -51,-0.3 2,-0.3 -0.979 31.7-160.2-141.8 154.4 63.2 37.4 74.1 58 381 A A E -aD 8 50A 0 -8,-1.8 -8,-1.5 -2,-0.3 2,-0.4 -0.936 10.1-144.7-133.5 154.5 62.1 40.4 76.4 59 382 A Y E -aD 9 49A 0 -51,-2.1 -49,-2.9 -2,-0.3 -10,-0.2 -0.987 7.7-158.7-121.2 128.7 62.1 41.1 80.1 60 383 A I E - D 0 48A 1 -12,-2.8 -12,-1.7 -2,-0.4 2,-0.4 -0.910 10.3-156.6-107.3 98.7 59.3 43.2 81.6 61 384 A P E + D 0 47A 0 0, 0.0 12,-0.5 0, 0.0 -14,-0.3 -0.654 23.4 163.3 -72.9 122.4 60.5 44.7 85.0 62 385 A V + 0 0 12 -16,-2.5 13,-0.7 -2,-0.4 -15,-0.2 0.625 69.4 19.7-117.2 -15.7 57.5 45.5 87.1 63 386 A A + 0 0 24 -17,-2.2 2,-0.6 11,-0.1 -16,-0.1 -0.024 65.5 140.6-146.1 39.3 58.9 45.9 90.6 64 387 A H + 0 0 6 -18,-0.2 101,-0.2 1,-0.1 100,-0.1 -0.765 23.0 176.4 -82.2 124.3 62.6 46.7 90.8 65 388 A D + 0 0 111 99,-1.2 3,-0.1 -2,-0.6 100,-0.1 0.121 22.6 136.2-119.0 17.8 62.6 49.2 93.6 66 389 A Y S > S- 0 0 60 98,-1.0 3,-2.4 100,-0.2 99,-0.1 -0.060 72.5 -58.8 -59.2 168.3 66.3 49.9 94.1 67 390 A L T 3 S- 0 0 147 1,-0.3 -1,-0.2 98,-0.1 -2,-0.0 -0.298 124.7 -3.7 -52.5 128.0 67.5 53.5 94.5 68 391 A D T 3 S- 0 0 148 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.706 87.9-176.5 56.4 26.2 66.6 55.6 91.5 69 392 A A < - 0 0 27 -3,-2.4 -1,-0.2 1,-0.1 3,-0.1 -0.221 33.4-106.8 -51.7 129.6 65.1 52.5 89.8 70 393 A P - 0 0 60 0, 0.0 -6,-0.1 0, 0.0 -1,-0.1 -0.439 45.6 -89.8 -57.1 141.2 64.0 53.6 86.3 71 394 A D - 0 0 156 -2,-0.1 2,-0.3 -3,-0.1 3,-0.0 -0.243 53.5-176.2 -57.8 143.1 60.2 53.8 85.9 72 395 A Q - 0 0 38 -10,-0.1 -61,-0.1 -3,-0.1 -10,-0.1 -0.846 38.0 -77.0-134.8 165.4 58.6 50.5 84.8 73 396 A I - 0 0 11 -12,-0.5 2,-0.1 -63,-0.4 -61,-0.1 -0.442 61.4-105.9 -64.1 137.8 55.1 49.3 83.9 74 397 A S >> - 0 0 68 1,-0.1 4,-2.6 -2,-0.1 3,-0.6 -0.502 22.8-119.1 -69.4 142.8 53.2 48.8 87.2 75 398 A R H 3> S+ 0 0 68 -13,-0.7 4,-2.4 1,-0.2 5,-0.2 0.839 111.4 52.1 -47.0 -44.4 52.7 45.3 88.3 76 399 A E H 3> S+ 0 0 130 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.896 112.2 43.7 -66.0 -38.1 48.9 45.6 88.2 77 400 A R H <> S+ 0 0 73 -3,-0.6 4,-2.0 2,-0.2 -1,-0.2 0.919 112.5 51.7 -75.2 -42.7 48.7 47.0 84.7 78 401 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.963 112.3 48.2 -57.6 -48.2 51.3 44.5 83.3 79 402 A L H X S+ 0 0 11 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.848 110.2 49.7 -63.9 -36.7 49.3 41.6 84.8 80 403 A E H < S+ 0 0 116 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.854 113.6 46.2 -73.7 -27.9 45.9 42.9 83.5 81 404 A L H < S+ 0 0 15 -4,-2.0 4,-0.3 -3,-0.2 -2,-0.2 0.927 121.8 38.1 -71.7 -41.5 47.3 43.2 80.0 82 405 A L H X S+ 0 0 0 -4,-2.6 4,-2.6 -5,-0.2 3,-0.4 0.654 96.1 85.8 -79.8 -23.2 49.0 39.8 80.3 83 406 A K H X S+ 0 0 78 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.903 87.8 47.1 -50.6 -58.3 46.1 38.0 82.1 84 407 A P H 4 S+ 0 0 86 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.845 115.6 47.7 -57.8 -30.5 43.9 36.9 79.2 85 408 A L H >4 S+ 0 0 9 -3,-0.4 3,-1.3 -4,-0.3 6,-0.2 0.963 114.5 45.4 -70.3 -51.1 47.0 35.6 77.4 86 409 A L H 3< S+ 0 0 0 -4,-2.6 27,-2.3 1,-0.3 28,-0.8 0.887 113.9 48.4 -58.1 -43.9 48.3 33.7 80.4 87 410 A E T 3< S+ 0 0 39 -4,-2.8 2,-0.8 25,-0.2 -1,-0.3 0.447 86.4 109.5 -80.2 2.3 44.8 32.3 81.3 88 411 A D X - 0 0 71 -3,-1.3 3,-1.6 -4,-0.3 25,-0.1 -0.672 52.9-163.0 -86.3 116.3 44.3 31.1 77.7 89 412 A E T 3 S+ 0 0 115 -2,-0.8 -1,-0.2 1,-0.3 -4,-0.0 0.808 90.3 55.3 -65.3 -30.4 44.4 27.3 77.4 90 413 A K T 3 S+ 0 0 165 1,-0.1 2,-0.9 2,-0.1 -1,-0.3 0.568 89.6 83.9 -82.0 -4.4 44.9 27.4 73.7 91 414 A A S < S- 0 0 16 -3,-1.6 2,-0.3 -6,-0.2 23,-0.1 -0.845 79.9-149.0 -97.2 99.3 47.9 29.7 74.1 92 415 A L E -b 28 0A 57 -2,-0.9 -63,-1.4 -65,-0.6 2,-0.3 -0.565 13.1-164.3 -80.2 139.5 50.7 27.1 74.8 93 416 A K E -be 29 115A 0 21,-3.0 24,-2.1 -2,-0.3 23,-0.9 -0.838 12.0-154.6-121.0 151.1 53.7 27.9 76.9 94 417 A V E +be 30 117A 0 -65,-1.8 -63,-2.1 -2,-0.3 2,-0.3 -0.919 29.2 157.0-116.8 145.5 57.0 26.2 77.5 95 418 A G E - e 0 118A 0 22,-1.9 24,-2.3 -2,-0.3 2,-0.6 -0.976 45.2-112.8-162.5 166.2 58.8 26.8 80.8 96 419 A Q S S- 0 0 27 -65,-0.3 5,-0.1 -2,-0.3 22,-0.1 -0.972 103.8 -8.1-108.6 113.0 61.4 25.4 83.2 97 420 A N S >> S- 0 0 50 -2,-0.6 4,-1.1 1,-0.1 3,-1.0 0.984 71.4-176.5 59.1 65.8 59.6 24.3 86.4 98 421 A L H 3> S+ 0 0 0 -3,-0.3 4,-2.6 1,-0.2 5,-0.2 0.695 72.9 77.9 -65.6 -13.8 56.3 25.7 85.5 99 422 A K H 3> S+ 0 0 19 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.936 95.7 46.1 -60.1 -45.0 55.1 24.6 89.0 100 423 A Y H <> S+ 0 0 51 -3,-1.0 4,-2.4 1,-0.2 -2,-0.2 0.965 114.7 45.9 -62.6 -50.2 56.9 27.6 90.5 101 424 A D H X S+ 0 0 3 -4,-1.1 4,-2.1 1,-0.2 5,-0.2 0.881 108.2 54.8 -64.9 -39.1 55.5 30.1 88.0 102 425 A R H X S+ 0 0 17 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.924 110.2 49.3 -61.1 -40.2 51.9 28.9 88.1 103 426 A G H X S+ 0 0 0 -4,-1.6 4,-1.3 -5,-0.2 -2,-0.2 0.932 107.0 53.5 -64.4 -45.5 52.1 29.4 91.9 104 427 A I H < S+ 0 0 0 -4,-2.4 3,-0.5 1,-0.2 -1,-0.2 0.905 111.2 45.8 -57.2 -43.9 53.5 32.9 91.6 105 428 A L H ><>S+ 0 0 0 -4,-2.1 3,-2.4 1,-0.2 5,-1.7 0.891 104.0 62.5 -69.2 -34.7 50.6 33.9 89.3 106 429 A A H ><5S+ 0 0 24 -4,-2.1 3,-1.4 1,-0.3 -1,-0.2 0.761 91.0 68.6 -62.0 -21.6 48.1 32.3 91.6 107 430 A N T 3<5S+ 0 0 43 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.596 104.4 43.1 -65.7 -15.4 49.2 34.8 94.3 108 431 A Y T < 5S- 0 0 55 -3,-2.4 -1,-0.3 2,-0.2 -2,-0.2 0.252 125.4 -98.3-113.5 13.9 47.5 37.4 92.1 109 432 A G T < 5S+ 0 0 61 -3,-1.4 2,-0.5 1,-0.2 -3,-0.2 0.682 80.3 134.7 79.2 18.7 44.3 35.5 91.2 110 433 A I < - 0 0 8 -5,-1.7 2,-0.7 -8,-0.1 -1,-0.2 -0.875 45.5-151.2-108.6 135.3 45.6 34.3 87.8 111 434 A E - 0 0 54 -2,-0.5 2,-0.2 -3,-0.1 -8,-0.1 -0.870 16.3-141.9 -98.8 107.8 45.1 30.7 86.6 112 435 A L + 0 0 4 -2,-0.7 -25,-0.2 -10,-0.2 3,-0.2 -0.542 28.3 171.2 -67.2 131.1 48.0 29.8 84.2 113 436 A R + 0 0 109 -27,-2.3 2,-0.9 -2,-0.2 -26,-0.2 0.730 53.1 70.4-122.1 -19.9 46.5 27.6 81.5 114 437 A G + 0 0 2 -28,-0.8 -21,-3.0 1,-0.1 2,-2.7 -0.061 55.7 153.7 -89.5 47.1 48.7 26.8 78.5 115 438 A I E +e 93 0A 27 -2,-0.9 96,-0.1 1,-0.2 -1,-0.1 -0.369 17.3 136.4 -75.7 73.5 51.0 24.5 80.6 116 439 A A E + 0 0 22 -2,-2.7 2,-0.4 -23,-0.9 -1,-0.2 0.881 58.9 24.6 -90.3 -41.3 52.0 22.5 77.7 117 440 A F E -e 94 0A 19 -24,-2.1 -22,-1.9 -3,-0.3 2,-0.5 -0.983 48.5-177.7-137.1 129.9 55.8 21.9 78.0 118 441 A D E >> -e 95 0A 1 -2,-0.4 4,-2.1 -24,-0.2 3,-0.6 -0.974 17.8-152.9-119.8 118.1 58.1 21.9 80.9 119 442 A T H 3> S+ 0 0 0 -24,-2.3 4,-2.1 -2,-0.5 -23,-0.2 0.777 94.1 60.0 -65.2 -23.4 61.8 21.4 79.9 120 443 A M H 3> S+ 0 0 25 -25,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.919 111.1 41.1 -67.1 -39.8 62.7 19.9 83.2 121 444 A L H <> S+ 0 0 0 -3,-0.6 4,-2.4 2,-0.2 -2,-0.2 0.810 109.6 58.0 -82.9 -26.1 60.1 17.1 82.7 122 445 A E H X S+ 0 0 0 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.971 111.1 43.7 -60.3 -51.6 61.0 16.7 79.0 123 446 A S H >X S+ 0 0 5 -4,-2.1 4,-1.8 1,-0.2 3,-0.7 0.954 113.6 50.8 -55.1 -52.8 64.5 15.9 80.2 124 447 A Y H 3< S+ 0 0 4 -4,-2.2 4,-0.2 1,-0.3 -1,-0.2 0.845 110.4 47.8 -57.2 -43.7 63.4 13.7 83.0 125 448 A I H 3< S+ 0 0 12 -4,-2.4 330,-0.3 1,-0.2 -1,-0.3 0.764 107.1 58.5 -73.0 -19.9 61.1 11.6 80.8 126 449 A L H << S- 0 0 21 -4,-1.5 -2,-0.2 -3,-0.7 -1,-0.2 0.933 137.2 -21.5 -73.5 -44.9 63.9 11.2 78.1 127 450 A N >< - 0 0 46 -4,-1.8 3,-1.8 4,-0.1 -1,-0.2 -0.598 60.2-161.1-167.3 100.3 66.3 9.6 80.5 128 451 A S T 3 S+ 0 0 13 327,-0.5 3,-0.4 1,-0.3 -3,-0.1 0.749 92.1 48.6 -58.0 -31.9 65.8 10.1 84.2 129 452 A V T 3 S+ 0 0 61 1,-0.2 -1,-0.3 169,-0.1 3,-0.1 0.414 78.6 103.6 -94.9 8.3 69.3 9.1 85.2 130 453 A A S < S- 0 0 48 -3,-1.8 2,-0.3 -7,-0.2 -1,-0.2 0.716 93.4 -87.6 -60.7 -27.6 71.1 11.3 82.6 131 454 A G S S- 0 0 32 -3,-0.4 2,-0.2 -4,-0.2 -1,-0.2 -0.967 75.7 -11.2 152.2-160.6 72.1 13.9 85.2 132 455 A R - 0 0 108 -2,-0.3 164,-0.1 1,-0.1 -3,-0.0 -0.465 51.8-152.3 -70.1 138.8 70.7 16.9 86.9 133 456 A H + 0 0 1 162,-0.3 2,-0.3 -2,-0.2 -9,-0.1 0.084 52.4 120.6-103.2 25.4 67.6 18.2 85.1 134 457 A D S >> S- 0 0 48 1,-0.1 4,-2.1 -11,-0.1 3,-1.5 -0.671 76.4-106.2 -90.0 154.8 67.9 21.9 86.0 135 458 A M H 3> S+ 0 0 15 1,-0.3 4,-2.5 -2,-0.3 5,-0.2 0.755 116.8 52.4 -47.2 -43.0 68.1 24.6 83.4 136 459 A D H 3> S+ 0 0 61 1,-0.2 4,-1.0 2,-0.2 -1,-0.3 0.828 112.8 45.8 -68.9 -29.0 71.8 25.3 83.8 137 460 A S H <> S+ 0 0 31 -3,-1.5 4,-2.5 2,-0.2 3,-0.4 0.937 112.8 49.3 -74.3 -49.8 72.7 21.6 83.4 138 461 A L H X>S+ 0 0 0 -4,-2.1 4,-3.0 1,-0.2 5,-0.8 0.901 105.6 57.9 -57.2 -42.7 70.5 21.1 80.4 139 462 A A H X5S+ 0 0 0 -4,-2.5 6,-2.7 1,-0.2 4,-1.1 0.870 110.8 43.1 -59.0 -35.9 71.9 24.2 78.7 140 463 A E H X5S+ 0 0 86 -4,-1.0 4,-0.9 -3,-0.4 -1,-0.2 0.941 120.4 41.6 -76.3 -45.3 75.4 22.7 78.9 141 464 A R H <5S+ 0 0 81 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.975 128.7 24.4 -64.0 -63.4 74.2 19.2 77.8 142 465 A W H <5S+ 0 0 60 -4,-3.0 -3,-0.2 1,-0.1 -1,-0.2 0.707 140.3 20.6 -80.5 -24.7 71.8 20.0 75.1 143 466 A L H <> - 0 0 40 -2,-0.7 3,-1.9 1,-0.1 4,-0.8 -0.485 16.2-116.5 -71.8 147.0 73.8 31.8 87.2 150 473 A F H >> S+ 0 0 57 1,-0.3 4,-1.9 2,-0.2 3,-0.9 0.884 115.5 54.8 -52.6 -38.1 71.6 33.6 89.8 151 474 A E H 3> S+ 0 0 83 1,-0.2 4,-0.9 3,-0.2 -1,-0.3 0.647 96.6 66.3 -76.1 -6.5 74.6 34.2 92.1 152 475 A E H <4 S+ 0 0 128 -3,-1.9 -1,-0.2 2,-0.1 -2,-0.2 0.797 114.6 28.5 -78.8 -32.5 76.5 35.9 89.2 153 476 A I H << S+ 0 0 19 -3,-0.9 -2,-0.2 -4,-0.8 14,-0.2 0.666 134.9 32.2 -97.0 -25.6 73.9 38.8 89.2 154 477 A A H < S- 0 0 5 -4,-1.9 7,-2.1 1,-0.3 2,-0.2 0.721 99.8-126.7-105.9 -32.2 72.9 38.6 92.9 155 478 A G < - 0 0 25 -4,-0.9 2,-0.3 -5,-0.3 -1,-0.3 -0.716 24.6 -84.4 114.7-167.7 75.9 37.5 94.9 156 479 A K S S+ 0 0 167 3,-0.5 3,-0.5 -2,-0.2 2,-0.0 -0.967 75.3 9.5-141.3 153.4 76.4 34.7 97.4 157 480 A G S S- 0 0 62 -2,-0.3 3,-0.5 1,-0.2 0, 0.0 -0.265 113.4 -23.6 80.6-165.3 75.8 34.3 101.1 158 481 A K S S+ 0 0 197 1,-0.3 2,-1.0 -2,-0.0 -1,-0.2 0.845 135.2 55.9 -54.4 -36.2 74.0 36.5 103.6 159 482 A N S S+ 0 0 147 -3,-0.5 -3,-0.5 2,-0.0 2,-0.4 -0.572 72.8 129.4-107.1 69.5 74.6 39.4 101.3 160 483 A Q - 0 0 69 -2,-1.0 -5,-0.2 -3,-0.5 2,-0.1 -0.900 58.5-120.0-109.3 139.3 73.0 38.2 98.2 161 484 A L - 0 0 71 -7,-2.1 2,-0.3 -2,-0.4 -7,-0.1 -0.388 16.5-120.2 -80.3 165.8 70.6 40.7 96.7 162 485 A T > - 0 0 43 -2,-0.1 3,-2.9 1,-0.1 4,-0.5 -0.833 36.3-102.8-102.7 149.6 67.0 40.0 96.1 163 486 A F G > S+ 0 0 2 -128,-0.5 3,-1.9 -2,-0.3 -127,-0.1 0.810 118.2 60.3 -45.9 -41.0 65.8 40.3 92.4 164 487 A N G 3 S+ 0 0 14 1,-0.3 -99,-1.2 -100,-0.1 -98,-1.0 0.561 101.7 55.6 -65.8 -6.8 64.2 43.7 92.9 165 488 A Q G < S+ 0 0 86 -3,-2.9 -1,-0.3 -101,-0.2 -2,-0.2 0.536 85.7 98.1 -98.7 -16.1 67.5 45.2 93.9 166 489 A I S < S- 0 0 6 -3,-1.9 -100,-0.2 -4,-0.5 -12,-0.1 -0.496 88.0 -96.8 -76.9 145.1 69.4 44.1 90.8 167 490 A A > - 0 0 44 -14,-0.2 4,-2.8 -2,-0.2 3,-0.3 -0.359 34.0-114.3 -61.3 146.8 69.8 46.7 88.1 168 491 A L H > S+ 0 0 8 1,-0.2 4,-2.0 2,-0.2 -1,-0.1 0.842 113.0 43.7 -48.5 -50.0 67.2 46.5 85.3 169 492 A E H > S+ 0 0 65 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.796 114.5 47.7 -74.2 -29.5 69.6 45.5 82.5 170 493 A E H > S+ 0 0 59 -3,-0.3 4,-1.5 2,-0.2 -2,-0.2 0.911 114.8 48.1 -74.2 -39.8 71.5 42.9 84.6 171 494 A A H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.876 110.2 53.5 -59.0 -42.8 68.2 41.5 85.6 172 495 A G H X S+ 0 0 2 -4,-2.0 4,-2.8 -5,-0.2 5,-0.4 0.847 103.8 53.6 -62.5 -45.9 67.0 41.6 82.0 173 496 A R H X S+ 0 0 28 -4,-1.6 4,-1.6 2,-0.2 -1,-0.2 0.914 114.4 42.9 -56.6 -47.0 70.0 39.5 80.7 174 497 A Y H X S+ 0 0 30 -4,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.984 119.6 40.7 -63.8 -58.2 69.3 36.8 83.2 175 498 A A H X S+ 0 0 0 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.880 117.0 46.0 -63.5 -44.7 65.5 36.7 82.8 176 499 A A H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 -1,-0.2 0.910 112.9 53.3 -66.7 -36.4 65.3 37.1 79.0 177 500 A E H X S+ 0 0 0 -4,-1.6 4,-3.0 -5,-0.4 5,-0.3 0.898 105.5 53.9 -62.0 -44.0 68.1 34.4 78.8 178 501 A D H X S+ 0 0 15 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.928 111.4 45.3 -54.6 -45.9 66.0 32.1 80.9 179 502 A A H X S+ 0 0 0 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.937 116.0 46.1 -63.0 -47.5 63.1 32.5 78.6 180 503 A D H X S+ 0 0 8 -4,-2.7 4,-2.3 2,-0.2 3,-0.4 0.960 112.1 47.2 -61.7 -59.5 65.3 32.1 75.5 181 504 A V H X S+ 0 0 2 -4,-3.0 4,-2.8 1,-0.2 5,-0.3 0.882 108.7 56.7 -51.0 -45.7 67.3 29.0 76.6 182 505 A T H X S+ 0 0 4 -4,-1.8 4,-2.3 -5,-0.3 -1,-0.2 0.923 109.1 46.8 -53.2 -43.9 64.1 27.2 77.8 183 506 A L H X S+ 0 0 4 -4,-1.7 4,-2.4 -3,-0.4 -2,-0.2 0.938 111.6 49.8 -67.3 -44.7 62.7 27.6 74.2 184 507 A Q H X S+ 0 0 62 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.945 111.7 48.3 -59.0 -46.3 65.9 26.4 72.6 185 508 A L H X S+ 0 0 0 -4,-2.8 4,-1.2 1,-0.2 5,-0.2 0.887 109.5 54.0 -59.4 -42.4 66.0 23.3 74.8 186 509 A H H >X S+ 0 0 4 -4,-2.3 4,-2.8 -5,-0.3 3,-1.0 0.953 107.5 49.7 -58.3 -48.5 62.3 22.6 74.1 187 510 A L H 3< S+ 0 0 79 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.836 114.0 45.8 -61.8 -33.2 63.0 22.7 70.3 188 511 A K H 3< S+ 0 0 112 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.624 121.6 36.2 -84.2 -12.8 66.0 20.3 70.8 189 512 A M H S+ 0 0 74 0, 0.0 4,-1.0 0, 0.0 -1,-0.2 0.887 112.1 50.6 -60.8 -34.3 61.2 16.0 68.4 192 515 A D H >4 S+ 0 0 73 1,-0.2 3,-0.6 2,-0.2 4,-0.3 0.905 106.1 54.0 -65.1 -43.6 63.2 13.3 70.4 193 516 A L H >< S+ 0 0 0 -4,-2.1 3,-0.9 1,-0.2 7,-0.3 0.814 102.8 58.4 -61.8 -28.9 60.3 12.8 72.8 194 517 A Q H 3< S+ 0 0 106 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.836 87.9 77.1 -69.5 -30.8 58.1 12.2 69.9 195 518 A K T << S+ 0 0 182 -4,-1.0 2,-0.4 -3,-0.6 -1,-0.2 0.672 97.5 44.2 -53.8 -21.5 60.3 9.3 68.7 196 519 A H <> - 0 0 39 -3,-0.9 4,-2.5 -4,-0.3 5,-0.2 -0.862 63.2-159.7-139.3 107.5 58.9 6.9 71.4 197 520 A K H > S+ 0 0 128 -2,-0.4 4,-1.5 2,-0.2 5,-0.1 0.665 92.0 63.7 -54.3 -19.3 55.2 6.7 72.2 198 521 A G H >> S+ 0 0 19 2,-0.2 4,-1.8 1,-0.1 3,-0.9 0.984 110.6 32.9 -69.0 -71.2 56.1 5.2 75.5 199 522 A P H 3> S+ 0 0 1 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.824 117.9 57.4 -56.2 -31.2 58.0 8.2 76.9 200 523 A L H 3X S+ 0 0 16 -4,-2.5 4,-2.4 -7,-0.3 5,-0.2 0.887 105.1 49.9 -69.4 -35.0 55.6 10.5 75.0 201 524 A N H S+ 0 0 0 -4,-1.8 5,-3.1 250,-0.3 4,-1.6 0.921 116.0 44.8 -61.6 -46.2 54.0 9.4 80.2 203 526 A F H <>S+ 0 0 2 -4,-2.3 5,-2.8 3,-0.2 -2,-0.2 0.974 121.4 38.6 -63.1 -50.3 55.1 13.0 79.5 204 527 A E H <5S+ 0 0 86 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.857 129.9 24.7 -70.5 -41.3 51.9 14.1 77.9 205 528 A N H <5S+ 0 0 84 -4,-3.0 -1,-0.2 -5,-0.2 -3,-0.2 0.403 135.5 22.3-108.1 -2.5 49.3 12.3 80.0 206 529 A I T X5S+ 0 0 0 -4,-1.6 4,-0.9 -5,-0.3 -3,-0.2 0.549 124.3 36.7-126.4 -60.6 51.1 11.8 83.3 207 530 A E H >>4 S+ 0 0 48 0, 0.0 4,-0.5 0, 0.0 -1,-0.2 0.739 104.6 61.3 -56.9 -22.2 48.9 17.4 83.7 210 533 A L H S+ 0 0 24 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.800 114.7 54.2 -72.0 -20.0 49.4 22.4 88.3 213 536 A V H X S+ 0 0 1 -4,-0.5 4,-2.9 -3,-0.2 -2,-0.2 0.943 106.2 50.2 -83.9 -34.5 48.1 19.8 90.8 214 537 A L H X S+ 0 0 1 -4,-2.8 4,-3.0 1,-0.2 5,-0.2 0.906 110.1 53.4 -59.8 -36.6 51.5 19.5 92.6 215 538 A S H X S+ 0 0 0 -4,-1.5 4,-2.2 -5,-0.3 -1,-0.2 0.904 110.6 45.6 -61.8 -42.0 51.3 23.4 92.8 216 539 A R H X S+ 0 0 39 -4,-1.7 4,-1.4 2,-0.2 -2,-0.2 0.899 112.6 50.7 -71.3 -35.0 47.9 23.1 94.4 217 540 A I H X S+ 0 0 2 -4,-2.9 4,-1.4 1,-0.2 3,-0.4 0.959 114.4 44.6 -62.5 -52.1 49.1 20.3 96.8 218 541 A E H < S+ 0 0 25 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.866 112.7 48.6 -65.2 -39.6 52.1 22.5 97.8 219 542 A R H < S+ 0 0 55 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.746 104.7 59.8 -75.1 -23.4 50.2 25.8 98.2 220 543 A N H < S- 0 0 40 -4,-1.4 -1,-0.2 -3,-0.4 -2,-0.2 0.914 90.9-172.0 -67.6 -39.7 47.4 24.1 100.4 221 544 A G < - 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