==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 15-DEC-10 2Y2Q . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 1B; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR C.CONTRERAS-MARTEL,A.AMOROSO,E.C.WOON,A.ZERVOSEN,S.INGLIS,A. . 943 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39156.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 641 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 2.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 145 15.4 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 . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 0.7 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 0.1 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 . 56 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 277 29.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 25 2.7 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 2 2 4 2 0 0 0 3 2 3 0 2 4 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 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 . 6 2 5 5 2 4 2 2 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 . 6 2 0 4 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 1 105 A I 0 0 143 0, 0.0 66,-0.2 0, 0.0 64,-0.1 0.000 360.0 360.0 360.0 158.4 43.3 52.8 54.7 2 106 A S - 0 0 1 61,-0.7 13,-1.3 64,-0.6 2,-0.4 0.021 360.0-157.7 -81.0 160.8 45.6 52.9 51.7 3 107 A E E -Ab 14 69A 78 65,-2.8 67,-3.5 11,-0.2 2,-0.5 -0.972 11.8-153.9-133.0 145.5 48.9 54.7 50.8 4 108 A I E -Ab 13 70A 0 9,-2.5 8,-3.9 -2,-0.4 9,-0.8 -0.978 27.5-167.5-107.4 127.7 50.8 55.8 47.7 5 109 A T E -Ab 11 71A 0 65,-3.5 67,-2.0 -2,-0.5 69,-0.3 -0.770 23.5-115.1-109.7 156.6 54.6 56.1 48.3 6 110 A Y > - 0 0 28 4,-3.1 3,-1.7 -2,-0.3 69,-0.2 -0.224 55.3 -86.9 -60.3 173.0 57.6 57.5 46.6 7 111 A S T 3 S+ 0 0 65 67,-2.9 68,-0.1 1,-0.3 -1,-0.1 0.812 129.7 56.0 -60.3 -31.0 60.2 55.0 45.4 8 112 A D T 3 S- 0 0 109 66,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.411 124.2 -99.7 -83.6 -0.6 61.9 55.1 48.9 9 113 A G S < S+ 0 0 45 -3,-1.7 2,-0.2 1,-0.3 -2,-0.1 0.360 74.8 146.2 100.5 -4.4 58.7 54.2 50.7 10 114 A T - 0 0 54 1,-0.1 -4,-3.1 -5,-0.1 -1,-0.3 -0.482 54.6-112.3 -66.0 128.9 57.9 57.8 51.7 11 115 A V E -A 5 0A 64 -6,-0.3 -6,-0.3 -2,-0.2 3,-0.1 -0.431 30.8-177.5 -66.6 130.0 54.2 58.4 51.8 12 116 A I E - 0 0 39 -8,-3.9 2,-0.3 1,-0.4 -7,-0.2 0.878 68.2 -35.0 -81.3 -68.9 52.9 60.8 49.1 13 117 A A E -A 4 0A 27 -9,-0.8 -9,-2.5 7,-0.1 -1,-0.4 -0.960 50.2-123.2-140.2 165.3 49.2 60.7 50.3 14 118 A S E A 3 0A 66 -2,-0.3 -11,-0.2 -11,-0.2 -12,-0.1 -0.780 360.0 360.0 -94.6 157.1 46.7 58.4 51.8 15 119 A I 0 0 42 -13,-1.3 -13,-0.0 -2,-0.3 -1,-0.0 -0.587 360.0 360.0 -94.6 360.0 43.4 57.9 49.8 16 ! 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 17 337 A D > 0 0 101 0, 0.0 4,-1.7 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 -55.3 48.5 67.5 43.1 18 338 A Y H > + 0 0 11 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.968 360.0 54.0 -50.5 -49.2 49.5 66.5 39.6 19 339 A L H > S+ 0 0 13 2,-0.2 4,-2.2 1,-0.2 5,-0.3 0.902 105.8 50.2 -50.6 -54.6 51.4 63.9 41.6 20 340 A Y H > S+ 0 0 54 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.968 116.7 36.7 -50.4 -67.8 48.3 62.7 43.5 21 341 A F H X S+ 0 0 94 -4,-1.7 4,-2.7 1,-0.2 5,-0.3 0.824 115.2 54.5 -61.4 -34.7 45.9 62.1 40.6 22 342 A T H X S+ 0 0 11 -4,-2.5 4,-1.7 -5,-0.3 -1,-0.2 0.968 114.4 39.7 -63.2 -49.8 48.5 60.8 38.2 23 343 A T H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.3 -2,-0.2 0.887 117.6 48.8 -72.2 -35.8 49.7 58.1 40.5 24 344 A L H X S+ 0 0 15 -4,-2.6 4,-2.9 -5,-0.3 5,-0.2 0.932 108.9 51.8 -68.1 -47.5 46.2 57.2 41.8 25 345 A A H X S+ 0 0 41 -4,-2.7 4,-1.5 1,-0.2 -1,-0.2 0.876 112.7 46.5 -58.7 -37.0 44.7 57.0 38.3 26 346 A E H X S+ 0 0 38 -4,-1.7 4,-2.1 -5,-0.3 -1,-0.2 0.906 110.7 51.8 -72.4 -42.4 47.5 54.6 37.3 27 347 A A H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.912 109.3 51.4 -57.6 -40.7 47.1 52.6 40.5 28 348 A Q H X S+ 0 0 53 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.854 106.5 54.1 -67.0 -34.0 43.4 52.3 39.7 29 349 A E H X S+ 0 0 103 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.888 111.2 44.6 -67.9 -41.9 44.2 51.1 36.2 30 350 A R H X S+ 0 0 52 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.877 113.1 51.5 -64.1 -40.1 46.3 48.3 37.6 31 351 A M H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.875 107.2 54.8 -63.1 -35.5 43.6 47.6 40.2 32 352 A Y H X S+ 0 0 35 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.924 109.9 45.4 -64.7 -44.4 41.1 47.4 37.3 33 353 A D H X S+ 0 0 85 -4,-1.9 4,-2.3 1,-0.2 5,-0.2 0.914 111.2 53.6 -62.6 -41.2 43.2 44.8 35.6 34 354 A Y H X S+ 0 0 47 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.925 112.6 42.4 -66.3 -40.2 43.7 42.9 38.8 35 355 A L H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 6,-0.2 0.891 110.7 54.7 -75.4 -42.4 40.0 42.6 39.5 36 356 A A H <>S+ 0 0 4 -4,-2.4 5,-2.2 1,-0.2 -1,-0.2 0.895 115.0 41.6 -57.3 -38.5 38.9 41.8 36.0 37 357 A Q H ><5S+ 0 0 160 -4,-2.3 3,-1.2 -5,-0.2 -2,-0.2 0.878 111.8 55.5 -75.7 -32.8 41.3 38.9 36.0 38 358 A R H 3<5S+ 0 0 124 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.842 113.5 41.1 -66.9 -33.6 40.3 38.0 39.6 39 359 A D T 3<5S- 0 0 66 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.259 111.2-122.2 -93.7 5.8 36.7 37.7 38.5 40 360 A N T < 5 - 0 0 140 -3,-1.2 2,-0.3 1,-0.2 -3,-0.2 0.791 39.9-175.3 56.8 30.9 37.6 36.0 35.3 41 361 A V < - 0 0 15 -5,-2.2 -1,-0.2 -6,-0.2 5,-0.1 -0.435 24.2-122.1 -59.6 119.0 35.9 38.7 33.2 42 362 A S > - 0 0 46 -2,-0.3 4,-2.4 1,-0.1 5,-0.1 -0.086 15.6-115.7 -58.7 161.4 36.1 37.6 29.5 43 363 A A H > S+ 0 0 75 2,-0.2 4,-0.9 1,-0.2 -1,-0.1 0.856 119.6 53.0 -76.0 -33.0 37.7 39.8 26.9 44 364 A K H >> S+ 0 0 174 2,-0.2 4,-1.0 1,-0.2 3,-1.0 0.949 109.8 49.7 -53.7 -53.5 34.4 40.2 25.2 45 365 A E H >4 S+ 0 0 93 1,-0.2 3,-0.9 2,-0.2 6,-0.2 0.896 104.6 57.5 -53.8 -46.0 33.0 41.3 28.5 46 366 A L H 3< S+ 0 0 48 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.716 100.0 58.4 -65.4 -19.7 35.8 43.8 29.0 47 367 A K H << S+ 0 0 166 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.794 84.5 101.8 -74.5 -32.2 34.9 45.6 25.8 48 368 A N S+ 0 0 165 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.906 97.3 53.2 -68.3 -44.9 31.0 49.8 28.4 50 370 A A H > S+ 0 0 69 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.924 108.9 50.3 -57.3 -46.6 28.7 49.0 31.4 51 371 A T H > S+ 0 0 30 -6,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.878 109.0 52.4 -57.3 -41.0 31.3 46.4 32.6 52 372 A Q H X S+ 0 0 56 -4,-1.7 4,-3.0 2,-0.2 5,-0.2 0.903 108.6 49.3 -63.5 -44.7 34.1 49.0 32.3 53 373 A K H X S+ 0 0 146 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.939 113.2 47.5 -56.5 -51.8 32.2 51.6 34.4 54 374 A F H X S+ 0 0 119 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.944 116.3 42.6 -58.2 -50.4 31.5 49.0 37.1 55 375 A Y H X S+ 0 0 22 -4,-2.7 4,-1.2 2,-0.2 -1,-0.2 0.818 112.0 53.8 -72.1 -30.3 35.0 47.8 37.2 56 376 A R H X S+ 0 0 143 -4,-3.0 4,-1.6 -5,-0.2 -1,-0.2 0.903 114.6 43.1 -60.4 -42.2 36.5 51.3 37.0 57 377 A D H X S+ 0 0 78 -4,-2.5 4,-2.2 -5,-0.2 -2,-0.2 0.850 112.3 52.5 -76.5 -33.3 34.3 52.1 40.0 58 378 A L H X S+ 0 0 46 -4,-2.6 4,-1.1 2,-0.2 -1,-0.2 0.684 108.6 50.9 -78.5 -18.6 35.1 48.9 41.8 59 379 A A H X S+ 0 0 0 -4,-1.2 4,-1.9 -5,-0.2 -2,-0.2 0.878 109.3 50.6 -80.0 -39.2 38.8 49.5 41.5 60 380 A A H X S+ 0 0 18 -4,-1.6 4,-2.0 1,-0.2 -2,-0.2 0.947 112.5 45.6 -62.6 -48.1 38.4 53.0 42.9 61 381 A K H X S+ 0 0 86 -4,-2.2 4,-3.0 1,-0.2 5,-0.4 0.881 106.7 61.1 -63.6 -39.4 36.5 51.8 45.9 62 382 A E H X S+ 0 0 50 -4,-1.1 4,-2.9 1,-0.2 -1,-0.2 0.918 106.3 45.6 -49.5 -51.5 39.0 49.0 46.4 63 383 A I H < S+ 0 0 0 -4,-1.9 -61,-0.7 2,-0.2 5,-0.4 0.926 115.0 47.1 -59.2 -48.0 41.8 51.5 46.9 64 384 A E H < S+ 0 0 81 -4,-2.0 -62,-0.3 -5,-0.2 -2,-0.2 0.914 125.9 28.8 -58.4 -44.7 39.8 53.7 49.3 65 385 A N H < S+ 0 0 125 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.879 109.2 75.0 -91.7 -43.8 38.5 50.7 51.4 66 386 A G S < S- 0 0 16 -4,-2.9 -64,-0.6 -5,-0.4 2,-0.1 0.068 81.7-125.8 -48.8 174.9 41.4 48.3 51.0 67 387 A G + 0 0 27 -66,-0.2 2,-0.3 -65,-0.1 -4,-0.1 -0.530 49.2 159.8-127.0 62.6 44.6 48.9 52.9 68 388 A Y - 0 0 16 -5,-0.4 -65,-2.8 -6,-0.2 2,-0.6 -0.648 37.3-142.2 -87.1 141.2 47.0 48.7 49.9 69 389 A K E -bC 3 270A 90 201,-2.1 201,-1.9 -2,-0.3 2,-0.7 -0.921 17.9-160.2 -93.0 122.3 50.5 50.2 49.8 70 390 A I E -bC 4 269A 0 -67,-3.5 -65,-3.5 -2,-0.6 2,-0.7 -0.925 2.2-158.8-106.4 108.0 51.1 51.6 46.3 71 391 A T E -bC 5 268A 20 197,-2.9 196,-2.9 -2,-0.7 197,-1.6 -0.827 11.1-165.2 -84.5 115.9 54.8 52.0 45.5 72 392 A T E - C 0 266A 1 -67,-2.0 194,-0.3 -2,-0.7 -63,-0.1 -0.425 28.6-125.8 -90.3 172.4 55.5 54.5 42.7 73 393 A T + 0 0 11 192,-1.9 193,-0.1 41,-0.1 -67,-0.1 0.408 69.0 127.5 -93.6 -3.7 58.7 55.0 40.7 74 394 A I - 0 0 0 191,-0.4 -67,-2.9 -69,-0.3 2,-0.6 -0.315 54.3-144.4 -67.2 133.6 58.7 58.7 41.6 75 395 A D > - 0 0 37 40,-3.2 4,-3.0 -69,-0.2 5,-0.4 -0.891 8.7-151.4 -98.1 117.9 61.8 60.2 43.2 76 396 A Q H > S+ 0 0 76 -2,-0.6 4,-2.0 1,-0.2 5,-0.2 0.898 92.1 45.1 -60.3 -46.9 60.8 62.8 45.8 77 397 A K H > S+ 0 0 138 2,-0.2 4,-2.1 3,-0.2 -1,-0.2 0.939 119.2 42.5 -65.0 -44.2 63.8 65.0 45.5 78 398 A I H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.960 115.4 46.4 -67.9 -54.0 63.8 65.0 41.7 79 399 A H H X S+ 0 0 7 -4,-3.0 4,-2.1 36,-0.5 -1,-0.2 0.904 114.5 49.1 -55.9 -45.2 60.0 65.4 41.1 80 400 A S H X S+ 0 0 63 -4,-2.0 4,-2.4 -5,-0.4 -1,-0.2 0.899 108.6 52.1 -61.8 -43.7 59.9 68.1 43.7 81 401 A A H X S+ 0 0 20 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.855 108.4 53.5 -61.8 -33.4 62.9 69.9 42.0 82 402 A M H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.896 106.4 50.9 -68.8 -38.2 60.9 69.6 38.8 83 403 A Q H X S+ 0 0 54 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.927 112.0 47.1 -61.3 -45.7 57.9 71.3 40.4 84 404 A S H X S+ 0 0 62 -4,-2.4 4,-3.4 1,-0.2 5,-0.2 0.894 109.0 57.1 -59.7 -40.1 60.1 74.2 41.6 85 405 A A H X S+ 0 0 3 -4,-2.2 4,-2.4 2,-0.2 5,-0.3 0.936 110.0 40.9 -57.3 -50.3 61.6 74.4 38.2 86 406 A V H X S+ 0 0 6 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.893 116.8 50.9 -74.3 -30.9 58.3 74.9 36.4 87 407 A A H < S+ 0 0 73 -4,-2.3 4,-0.2 -5,-0.2 -1,-0.2 0.936 119.5 35.4 -61.9 -47.8 57.2 77.2 39.1 88 408 A D H < S+ 0 0 101 -4,-3.4 -2,-0.2 1,-0.2 -1,-0.2 0.750 134.3 21.9 -79.4 -28.2 60.4 79.3 39.0 89 409 A Y H >< S+ 0 0 85 -4,-2.4 3,-1.8 -5,-0.2 -3,-0.2 0.376 87.5 100.6-129.9 -4.3 61.1 79.2 35.2 90 410 A G G >< S+ 0 0 0 -4,-1.7 3,-2.1 -5,-0.3 4,-0.3 0.794 73.7 71.9 -57.5 -27.5 57.8 78.4 33.5 91 411 A Y G > S+ 0 0 122 1,-0.3 3,-1.1 -4,-0.2 -1,-0.3 0.736 79.0 75.5 -65.9 -19.4 57.5 82.1 32.7 92 412 A L G < S+ 0 0 15 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.627 90.3 59.8 -63.1 -11.6 60.3 81.6 30.1 93 413 A L G < S+ 0 0 0 -3,-2.1 2,-0.3 7,-0.1 -1,-0.2 0.698 77.4 98.6 -91.9 -24.3 57.7 79.9 27.9 94 414 A D < + 0 0 60 -3,-1.1 5,-0.1 -4,-0.3 270,-0.0 -0.546 41.1 167.9 -72.7 129.7 55.2 82.8 27.6 95 415 A D - 0 0 34 3,-0.5 -1,-0.1 -2,-0.3 272,-0.1 -0.046 66.4 -80.3-136.1 21.8 55.9 84.5 24.3 96 416 A G S S+ 0 0 80 2,-0.3 3,-0.1 269,-0.1 -2,-0.1 0.585 110.5 99.3 82.2 12.6 52.9 86.8 23.9 97 417 A T S S- 0 0 36 1,-0.6 2,-0.2 265,-0.0 265,-0.1 0.049 98.9 -93.7-107.5 25.3 50.5 84.1 22.6 98 418 A G S S- 0 0 45 2,-0.1 -1,-0.6 260,-0.0 -3,-0.5 -0.563 77.1 -18.8 90.7-168.8 49.0 83.8 26.1 99 419 A R - 0 0 114 -2,-0.2 2,-0.5 -5,-0.1 -8,-0.1 -0.674 67.7-145.0 -80.2 122.5 49.9 81.4 28.8 100 420 A V - 0 0 0 -2,-0.5 258,-0.2 -10,-0.2 -7,-0.1 -0.785 11.0-144.3 -94.1 123.9 51.9 78.5 27.3 101 421 A E E -E 357 0B 5 256,-2.5 256,-1.3 -2,-0.5 2,-0.3 -0.353 16.4-160.2 -87.1 176.2 51.3 75.1 28.9 102 422 A V E -E 356 0B 0 254,-0.2 2,-0.4 17,-0.1 28,-0.3 -0.995 15.4-166.0-162.4 140.4 53.9 72.4 29.3 103 423 A G E +E 355 0B 0 252,-2.3 252,-2.5 -2,-0.3 2,-0.3 -0.991 12.3 174.1-139.1 129.6 54.5 68.7 29.8 104 424 A N E -EF 354 118B 0 14,-2.1 14,-2.1 -2,-0.4 2,-0.4 -0.989 9.0-171.8-133.4 147.6 57.7 66.9 30.8 105 425 A V E -EF 353 117B 0 248,-1.6 248,-2.0 -2,-0.3 2,-0.6 -0.966 9.5-157.0-139.4 119.4 58.5 63.3 31.7 106 426 A L E -EF 352 116B 0 10,-2.6 9,-2.2 -2,-0.4 10,-1.0 -0.878 20.9-173.9 -97.8 121.8 61.8 62.1 33.1 107 427 A M E -EF 351 114B 0 244,-3.1 244,-2.4 -2,-0.6 2,-0.6 -0.893 28.9-122.6-123.9 139.5 62.4 58.4 32.4 108 428 A D E >> -E 350 0B 38 5,-3.1 4,-2.5 -2,-0.4 3,-1.1 -0.714 23.1-146.5 -80.5 120.0 65.1 55.9 33.5 109 429 A N T 34 S+ 0 0 0 240,-3.1 -1,-0.1 -2,-0.6 241,-0.1 0.699 92.3 46.7 -63.5 -19.6 66.5 54.6 30.3 110 430 A Q T 34 S+ 0 0 110 239,-0.4 -1,-0.3 1,-0.1 240,-0.1 0.595 125.7 22.2-102.4 -13.3 67.2 51.1 31.7 111 431 A T T <4 S- 0 0 57 -3,-1.1 -2,-0.2 2,-0.2 3,-0.1 0.597 90.0-123.5-125.8 -24.0 63.9 50.4 33.5 112 432 A G < + 0 0 0 -4,-2.5 152,-1.3 1,-0.3 -3,-0.1 0.338 60.7 149.2 83.2 -5.7 61.2 52.6 31.9 113 433 A A B -i 264 0C 12 150,-0.2 -5,-3.1 -5,-0.2 2,-0.6 -0.292 47.2-131.3 -60.1 144.7 60.5 53.9 35.4 114 434 A I E -F 107 0B 1 150,-1.6 -7,-0.2 -7,-0.2 -41,-0.1 -0.887 20.9-173.7-104.7 115.0 59.3 57.5 35.5 115 435 A L E - 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0 0 5 -4,-1.2 -3,-0.2 -5,-0.3 -4,-0.1 0.844 33.7-175.7 68.4 36.9 64.7 68.8 10.2 197 517 A W < - 0 0 25 -5,-1.2 4,-0.2 -6,-0.3 -1,-0.1 -0.140 19.1-149.2 -59.0 161.0 63.8 68.9 6.5 198 518 A N S > S+ 0 0 22 2,-0.1 4,-2.6 3,-0.1 3,-0.5 0.787 84.0 63.8-100.3 -39.6 60.6 67.1 5.4 199 519 A I H > S+ 0 0 2 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.952 101.0 53.2 -57.3 -46.3 61.2 65.9 1.9 200 520 A P H > S+ 0 0 0 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.836 111.1 47.7 -56.8 -34.4 64.0 63.5 3.0 201 521 A A H > S+ 0 0 0 -3,-0.5 4,-2.6 -4,-0.2 5,-0.2 0.886 107.9 55.3 -72.4 -41.8 61.6 62.0 5.5 202 522 A Y H X S+ 0 0 17 -4,-2.6 4,-2.1 1,-0.2 5,-0.2 0.937 110.3 45.3 -56.2 -49.2 58.8 61.7 2.9 203 523 A W H X S+ 0 0 33 -4,-2.5 4,-2.7 -39,-0.2 250,-0.2 0.881 110.7 54.7 -64.9 -37.2 61.1 59.6 0.6 204 524 A T H X S+ 0 0 0 -4,-1.6 4,-2.2 -5,-0.3 -2,-0.2 0.976 110.6 43.4 -59.1 -52.1 62.3 57.5 3.5 205 525 A Y H X S+ 0 0 7 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.890 113.1 53.2 -61.9 -38.1 58.8 56.5 4.6 206 526 A R H X S+ 0 0 103 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.912 107.1 51.9 -68.0 -36.3 57.8 55.9 1.0 207 527 A M H X S+ 0 0 26 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.902 106.1 54.3 -63.3 -40.8 60.8 53.6 0.5 208 528 A L H <>S+ 0 0 0 -4,-2.2 5,-2.5 2,-0.2 4,-0.3 0.921 109.1 48.6 -60.1 -38.8 59.8 51.6 3.6 209 529 A R H ><5S+ 0 0 137 -4,-2.0 3,-1.3 1,-0.2 -2,-0.2 0.938 109.6 51.9 -68.4 -43.1 56.4 51.1 2.0 210 530 A E H 3<5S+ 0 0 136 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.885 111.3 47.3 -57.1 -41.9 57.9 50.0 -1.3 211 531 A N T 3<5S- 0 0 94 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.426 113.2-121.3 -83.0 1.9 60.1 47.5 0.5 212 532 A G T < 5 + 0 0 62 -3,-1.3 -3,-0.2 -4,-0.3 -2,-0.1 0.696 45.7 177.8 75.7 21.2 57.1 46.2 2.4 213 533 A V < - 0 0 19 -5,-2.5 2,-2.4 -6,-0.2 3,-0.2 -0.322 35.9-123.2 -70.9 130.0 58.7 47.0 5.8 214 534 A D > + 0 0 102 1,-0.2 4,-1.2 -2,-0.1 -1,-0.1 -0.397 44.8 162.0 -73.5 77.8 56.5 46.3 8.8 215 535 A V H > S+ 0 0 7 -2,-2.4 4,-2.5 1,-0.2 3,-0.3 0.900 72.8 56.9 -66.3 -44.4 56.6 49.9 10.3 216 536 A K H > S+ 0 0 95 -3,-0.2 4,-2.8 1,-0.2 5,-0.3 0.907 100.7 60.7 -47.6 -44.9 53.5 49.3 12.5 217 537 A G H > S+ 0 0 14 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.918 108.1 42.9 -50.9 -49.5 55.5 46.3 13.9 218 538 A Y H X S+ 0 0 26 -4,-1.2 4,-0.6 -3,-0.3 -2,-0.2 0.963 115.4 47.0 -61.1 -53.1 58.2 48.7 15.2 219 539 A M H ><>S+ 0 0 4 -4,-2.5 5,-2.2 1,-0.2 3,-0.7 0.844 110.6 53.3 -65.7 -30.2 55.9 51.4 16.4 220 540 A E H ><5S+ 0 0 98 -4,-2.8 3,-2.8 1,-0.3 -1,-0.2 0.939 97.8 62.3 -74.4 -40.3 53.7 49.0 18.3 221 541 A K H 3<5S+ 0 0 107 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.719 105.4 50.7 -52.6 -19.2 56.6 47.4 20.1 222 542 A M T <<5S- 0 0 0 -3,-0.7 -1,-0.3 -4,-0.6 -2,-0.2 0.448 123.4-104.0-101.4 3.4 57.0 50.9 21.7 223 543 A G T < 5 + 0 0 33 -3,-2.8 2,-0.4 1,-0.3 -3,-0.2 0.518 67.7 153.1 88.3 7.8 53.4 51.2 22.7 224 544 A Y < - 0 0 5 -5,-2.2 2,-0.8 -6,-0.2 -1,-0.3 -0.568 31.8-157.5 -73.3 124.7 52.5 53.6 19.9 225 545 A E + 0 0 152 -2,-0.4 16,-0.3 16,-0.2 -1,-0.0 -0.890 21.3 167.1-103.0 107.9 48.8 53.6 18.8 226 546 A I - 0 0 9 -2,-0.8 3,-0.2 1,-0.1 14,-0.1 -0.983 21.2-161.5-126.2 119.0 48.6 54.9 15.3 227 547 A P S S+ 0 0 120 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.782 74.6 28.7 -80.6 -29.5 45.3 54.4 13.5 228 548 A E + 0 0 111 11,-0.4 3,-0.1 1,-0.1 6,-0.0 -0.917 49.2 178.0-138.9 112.7 46.3 54.9 9.9 229 549 A Y + 0 0 18 -2,-0.4 2,-2.0 1,-0.2 5,-0.1 0.687 67.0 87.9 -83.8 -16.5 49.8 54.2 8.4 230 550 A G + 0 0 44 4,-0.1 2,-0.4 2,-0.0 -1,-0.2 -0.311 61.1 116.6 -81.3 58.9 48.8 55.1 4.8 231 551 A I > - 0 0 50 -2,-2.0 3,-1.9 1,-0.1 7,-0.1 -0.980 59.5-146.5-132.7 125.3 49.6 58.8 5.1 232 552 A E T 3 S+ 0 0 77 -2,-0.4 -26,-0.1 1,-0.3 -27,-0.1 0.797 102.4 45.1 -63.4 -29.8 52.3 60.5 3.1 233 553 A S T > >S+ 0 0 40 1,-0.2 3,-2.6 2,-0.1 5,-1.6 0.417 79.5 112.3 -94.5 1.4 53.1 63.0 5.9 234 554 A L G X 5S+ 0 0 0 -3,-1.9 3,-2.5 1,-0.3 -1,-0.2 0.870 74.0 52.9 -34.4 -54.3 53.1 60.2 8.6 235 555 A P G 3 5S+ 0 0 0 0, 0.0 -1,-0.3 0, 0.0 -88,-0.2 0.658 104.0 57.2 -73.1 -6.6 56.9 60.5 9.2 236 556 A M G < 5S- 0 0 28 -3,-2.6 -2,-0.2 -94,-0.1 -95,-0.1 0.325 129.7 -94.5 -99.1 2.4 56.5 64.2 9.8 237 557 A G T X 5S+ 0 0 1 -3,-2.5 3,-1.1 -4,-0.4 -98,-0.4 0.496 77.5 144.9 102.3 7.5 54.0 63.5 12.6 238 558 A G T 3 - 0 0 17 -2,-0.3 4,-2.1 -108,-0.2 5,-0.2 -0.506 34.2-116.2 -74.1 161.1 51.3 61.9 25.3 244 564 A V H > S+ 0 0 1 -114,-0.4 4,-2.9 -110,-0.4 5,-0.2 0.909 117.3 53.7 -67.3 -36.1 54.6 63.2 26.5 245 565 A A H > S+ 0 0 1 -114,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.966 110.8 43.8 -61.6 -54.7 54.9 60.0 28.6 246 566 A Q H > S+ 0 0 18 -115,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.871 115.4 49.3 -57.2 -38.8 54.4 57.7 25.7 247 567 A H H >X S+ 0 0 2 -4,-2.1 4,-1.5 1,-0.2 3,-1.3 0.944 104.4 56.6 -72.6 -45.0 56.7 59.7 23.5 248 568 A T H 3X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.3 -1,-0.2 0.834 101.5 61.0 -44.8 -35.5 59.5 59.8 26.0 249 569 A N H 3X S+ 0 0 0 -4,-1.4 4,-1.3 1,-0.2 -1,-0.3 0.827 99.2 55.0 -68.1 -31.4 59.2 56.0 25.9 250 570 A G H S+ 0 0 0 -4,-1.3 5,-2.1 -3,-0.4 6,-0.4 0.944 109.5 43.0 -65.0 -52.9 64.2 53.0 23.2 254 574 A L H ><5S+ 0 0 2 -4,-1.4 3,-0.6 1,-0.2 -1,-0.2 0.876 116.7 49.4 -55.7 -42.3 66.8 54.7 21.0 255 575 A A H 3<5S+ 0 0 3 -4,-2.7 2,-1.7 1,-0.3 -2,-0.2 0.915 101.5 61.8 -69.7 -41.2 68.8 55.7 24.1 256 576 A N T ><5S- 0 0 26 -4,-2.5 3,-2.2 -5,-0.2 -1,-0.3 -0.192 126.4 -96.1 -79.5 45.8 68.8 52.3 25.6 257 577 A N T < 5S- 0 0 66 -2,-1.7 36,-0.2 -3,-0.6 -3,-0.2 0.760 85.0 -45.7 39.7 41.3 70.7 50.9 22.6 258 578 A G T 3 - 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0 0 4 -4,-1.2 -3,-0.2 -5,-0.3 -4,-0.1 0.943 32.6-171.2 61.2 47.2 80.4 86.2 7.6 673 517 B W >< - 0 0 24 -5,-1.6 4,-0.5 -6,-0.2 -1,-0.1 -0.367 16.5-147.3 -66.3 153.3 81.2 85.0 4.1 674 518 B N H > S+ 0 0 24 2,-0.1 4,-2.7 3,-0.1 5,-0.1 0.898 84.4 60.7 -92.0 -46.0 84.5 86.4 2.6 675 519 B I H > S+ 0 0 4 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.860 101.9 53.2 -56.4 -45.5 83.9 86.7 -1.1 676 520 B P H > S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.961 112.4 47.2 -52.6 -49.3 81.0 89.2 -0.8 677 521 B A H X S+ 0 0 0 -4,-0.5 4,-2.4 1,-0.2 -2,-0.2 0.903 109.9 52.9 -57.2 -49.4 83.4 91.3 1.3 678 522 B Y H X S+ 0 0 12 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.942 113.0 43.3 -45.2 -54.5 86.2 90.9 -1.2 679 523 B W H X S+ 0 0 35 -4,-2.9 4,-3.0 -39,-0.2 -2,-0.2 0.900 110.4 56.6 -67.3 -38.7 84.0 92.1 -4.1 680 524 B T H X S+ 0 0 0 -4,-2.7 4,-1.9 -5,-0.3 -1,-0.2 0.921 109.4 45.0 -58.9 -42.4 82.6 94.9 -2.0 681 525 B Y H X S+ 0 0 9 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.912 111.1 53.2 -70.8 -40.9 86.0 96.3 -1.3 682 526 B R H X S+ 0 0 106 -4,-2.3 4,-2.8 -5,-0.2 5,-0.2 0.926 106.8 53.7 -54.0 -47.1 87.0 95.9 -4.9 683 527 B M H X S+ 0 0 25 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.934 105.3 52.7 -52.4 -47.8 83.9 97.9 -5.9 684 528 B L H <>S+ 0 0 0 -4,-1.9 5,-2.7 1,-0.2 -1,-0.2 0.842 110.4 48.2 -65.0 -34.8 84.9 100.8 -3.6 685 529 B R H ><5S+ 0 0 136 -4,-1.8 3,-2.6 3,-0.2 -1,-0.2 0.946 108.5 52.6 -64.7 -50.9 88.3 100.9 -5.2 686 530 B E H 3<5S+ 0 0 139 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.828 111.4 49.2 -53.1 -32.5 86.8 100.9 -8.8 687 531 B N T 3<5S- 0 0 90 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.330 111.5-124.7 -90.6 7.9 84.7 103.8 -7.6 688 532 B G T < 5 + 0 0 65 -3,-2.6 -3,-0.2 1,-0.2 -2,-0.1 0.753 45.1 177.1 55.4 29.5 87.7 105.7 -6.2 689 533 B V < - 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0 0 16 -2,-0.3 4,-2.4 -108,-0.2 5,-0.2 -0.512 35.6-115.6 -72.7 157.5 93.8 97.3 20.1 720 564 B V H > S+ 0 0 2 -114,-0.5 4,-2.8 -110,-0.4 -112,-0.2 0.894 116.2 53.1 -59.1 -38.2 90.5 96.3 21.7 721 565 B A H > S+ 0 0 1 -114,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.884 110.0 44.8 -69.0 -44.9 90.0 100.0 22.7 722 566 B Q H >> S+ 0 0 19 2,-0.2 4,-0.8 1,-0.2 3,-0.5 0.948 115.6 48.5 -62.6 -46.4 90.5 101.4 19.3 723 567 B H H >X S+ 0 0 2 -4,-2.4 4,-1.5 1,-0.3 3,-1.0 0.901 105.5 56.5 -68.4 -34.9 88.3 98.7 17.7 724 568 B T H 3X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.3 -1,-0.3 0.879 101.8 59.6 -55.1 -33.7 85.5 99.3 20.3 725 569 B N H S+ 0 0 0 -4,-1.1 5,-2.1 1,-0.2 6,-0.3 0.918 109.8 41.9 -67.2 -45.3 80.6 104.9 15.7 730 574 B L H ><5S+ 0 0 2 -4,-1.3 3,-0.8 1,-0.2 -1,-0.2 0.892 116.0 50.9 -63.7 -40.7 78.0 102.7 14.1 731 575 B A H 3<5S+ 0 0 4 -4,-2.5 2,-0.5 1,-0.3 -2,-0.2 0.851 103.3 59.1 -69.3 -35.1 76.1 102.4 17.4 732 576 B N T ><5S- 0 0 21 -4,-2.4 3,-1.9 -5,-0.2 -1,-0.3 -0.213 127.8 -93.2 -90.4 39.8 76.0 106.2 17.9 733 577 B N T < 5S- 0 0 66 -3,-0.8 36,-0.2 -2,-0.5 -3,-0.2 0.727 83.8 -48.7 59.8 28.3 74.2 106.7 14.6 734 578 B G T 3 -U 544 0L 8 4,-3.6 3,-1.7 -2,-0.4 -203,-0.2 -0.426 30.2-108.7 -80.5 160.6 96.7 121.6 39.0 748 592 B A T 3 S+ 0 0 93 -205,-0.6 -1,-0.1 1,-0.3 -204,-0.1 0.831 117.4 58.2 -54.0 -36.5 96.6 122.6 42.7 749 593 B D T 3 S- 0 0 111 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.157 126.1 -96.1 -88.7 16.8 96.5 126.3 41.7 750 594 B G S < S+ 0 0 44 -3,-1.7 2,-0.5 1,-0.3 -2,-0.1 0.236 77.6 143.8 93.1 -13.8 93.3 125.9 39.7 751 595 B R - 0 0 95 -5,-0.1 -4,-3.6 1,-0.1 2,-1.1 -0.464 42.8-149.3 -58.9 110.1 95.0 125.5 36.3 752 596 B V E +V 746 0L 66 -2,-0.5 -6,-0.2 -6,-0.3 3,-0.2 -0.752 18.1 179.1 -75.0 100.4 93.1 123.0 34.1 753 597 B V E S+ 0 0 14 -2,-1.1 2,-0.3 -8,-1.0 -1,-0.2 0.815 70.2 12.0 -76.1 -26.3 96.1 121.6 32.1 754 598 B Y E +V 745 0L 44 -9,-2.1 -9,-3.6 -3,-0.2 2,-0.4 -0.942 57.5 169.3-151.2 135.0 93.6 119.2 30.3 755 599 B E E -V 744 0L 108 -2,-0.3 -11,-0.2 -11,-0.3 -12,-0.1 -0.970 41.6-110.3-141.0 128.6 89.9 118.8 29.9 756 600 B Y - 0 0 43 -13,-2.0 2,-0.6 -2,-0.4 -13,-0.1 -0.270 30.6-146.5 -63.1 129.3 88.4 116.4 27.4 757 601 B Q - 0 0 133 2,-0.0 2,-0.5 -2,-0.0 -1,-0.1 -0.861 13.1-127.1 -99.7 119.9 86.6 118.3 24.6 758 602 B D + 0 0 99 -2,-0.6 -21,-0.1 1,-0.1 -171,-0.0 -0.521 36.7 168.6 -60.6 114.0 83.5 116.8 23.0 759 603 B K - 0 0 149 -2,-0.5 -21,-0.2 -172,-0.1 -1,-0.1 -0.535 15.0-165.2-130.3 67.6 84.3 116.7 19.2 760 604 B P - 0 0 75 0, 0.0 2,-0.4 0, 0.0 -23,-0.2 -0.158 1.9-162.7 -49.5 139.5 81.6 114.6 17.5 761 605 B V E -G 736 0S 50 -25,-1.7 -25,-3.5 -64,-0.0 2,-1.2 -0.987 17.5-138.0-127.0 126.2 82.4 113.5 13.9 762 606 B Q E +G 735 0S 88 -2,-0.4 -27,-0.2 -27,-0.3 3,-0.1 -0.676 34.7 163.2 -76.3 96.4 79.8 112.3 11.4 763 607 B V + 0 0 8 -29,-2.3 2,-0.4 -2,-1.2 -1,-0.2 0.918 68.1 19.8 -82.8 -52.0 81.7 109.4 9.8 764 608 B Y S S- 0 0 0 -30,-1.3 -1,-0.2 -3,-0.2 -138,-0.1 -0.910 95.3-100.0-110.0 151.1 78.7 107.6 8.3 765 609 B S > - 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