==== 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 2Y2H . 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. . 939 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39012.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 625 66.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 144 15.3 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 . 58 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 269 28.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 29 3.1 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 3 1 3 3 2 0 0 0 6 0 2 0 4 2 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 6 2 6 4 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 1 106 A S 0 0 36 0, 0.0 13,-2.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 138.6 98.8 53.4 20.1 2 107 A E E -Ab 13 68A 82 65,-3.0 67,-3.2 11,-0.2 2,-0.4 -0.945 360.0-151.6-131.3 144.5 95.5 55.2 20.7 3 108 A I E -Ab 12 69A 0 9,-2.8 8,-3.6 -2,-0.3 9,-1.5 -0.965 26.3-170.4-114.8 127.8 93.5 56.3 23.7 4 109 A T E -Ab 10 70A 3 65,-2.9 67,-2.0 -2,-0.4 69,-0.3 -0.776 23.8-113.0-121.1 160.8 89.7 56.6 23.3 5 110 A Y > - 0 0 25 4,-2.8 3,-1.5 -2,-0.3 69,-0.2 -0.270 53.1 -89.4 -72.2 171.7 86.5 57.8 24.9 6 111 A S T 3 S+ 0 0 65 67,-2.9 68,-0.1 1,-0.3 -1,-0.1 0.830 129.0 52.0 -54.9 -37.0 83.9 55.3 26.1 7 112 A D T 3 S- 0 0 108 66,-0.3 -1,-0.3 2,-0.1 67,-0.1 0.552 125.0 -98.2 -77.4 -12.9 82.2 55.4 22.7 8 113 A G S < S+ 0 0 39 -3,-1.5 -2,-0.1 1,-0.3 2,-0.1 0.246 74.2 144.2 112.4 -12.7 85.4 54.7 20.8 9 114 A T - 0 0 61 1,-0.1 -4,-2.8 -5,-0.1 -1,-0.3 -0.368 56.3-107.1 -64.3 133.7 86.3 58.3 19.8 10 115 A V E +A 4 0A 68 -6,-0.2 -6,-0.3 1,-0.2 -1,-0.1 -0.458 33.1 179.8 -70.0 123.2 90.0 59.0 19.7 11 116 A I E - 0 0 34 -8,-3.6 2,-0.3 1,-0.3 -7,-0.2 0.882 66.1 -43.0 -77.0 -50.9 91.3 61.1 22.5 12 117 A A E -A 3 0A 26 -9,-1.5 -9,-2.8 7,-0.1 2,-0.4 -0.981 49.5-106.2-169.5 166.7 95.0 61.0 21.3 13 118 A S E A 2 0A 82 -2,-0.3 -11,-0.2 -11,-0.2 50,-0.1 -0.865 360.0 360.0-103.7 140.3 97.9 58.9 19.9 14 119 A I 0 0 46 -13,-2.4 49,-0.2 -2,-0.4 -1,-0.1 0.634 360.0 360.0-106.5 360.0 101.0 57.8 21.9 15 ! 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 16 337 A D > 0 0 105 0, 0.0 4,-1.3 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 -8.5 95.1 68.7 28.8 17 338 A Y H > + 0 0 8 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.776 360.0 68.3 -63.3 -32.1 94.7 66.7 32.1 18 339 A L H > S+ 0 0 17 2,-0.2 4,-2.1 1,-0.2 5,-0.3 0.943 100.5 46.2 -63.2 -40.8 92.7 64.1 30.1 19 340 A Y H > S+ 0 0 58 1,-0.2 4,-2.8 -3,-0.2 5,-0.3 0.976 117.2 41.1 -63.7 -53.5 95.7 63.0 28.1 20 341 A F H X S+ 0 0 101 -4,-1.3 4,-2.3 1,-0.2 -2,-0.2 0.864 116.1 48.9 -69.2 -35.0 98.1 62.7 31.1 21 342 A T H X S+ 0 0 7 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.946 116.0 41.1 -66.9 -54.7 95.7 61.1 33.4 22 343 A T H X S+ 0 0 0 -4,-2.1 4,-3.0 -5,-0.3 -2,-0.2 0.904 117.0 49.2 -66.3 -38.2 94.4 58.4 31.0 23 344 A L H X S+ 0 0 20 -4,-2.8 4,-2.5 -5,-0.3 -2,-0.2 0.930 110.6 51.8 -63.2 -42.0 98.0 57.7 29.7 24 345 A A H X S+ 0 0 43 -4,-2.3 4,-1.9 -5,-0.3 -2,-0.2 0.888 114.1 41.6 -64.7 -41.5 99.3 57.4 33.3 25 346 A E H X S+ 0 0 38 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.897 110.2 57.4 -74.5 -44.5 96.6 54.9 34.2 26 347 A A H X S+ 0 0 0 -4,-3.0 4,-1.9 1,-0.2 -2,-0.2 0.913 110.0 48.4 -38.3 -46.3 97.0 53.1 30.9 27 348 A Q H X S+ 0 0 52 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.877 106.6 51.7 -72.5 -41.2 100.6 52.8 32.0 28 349 A E H X S+ 0 0 84 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.869 110.9 51.1 -62.2 -37.2 100.0 51.5 35.5 29 350 A R H X S+ 0 0 42 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.911 110.3 47.2 -63.0 -45.7 97.8 48.9 33.9 30 351 A M H X S+ 0 0 0 -4,-1.9 4,-2.8 2,-0.2 5,-0.3 0.897 109.2 57.4 -62.6 -39.5 100.5 47.9 31.5 31 352 A Y H X S+ 0 0 14 -4,-2.9 4,-2.7 1,-0.2 5,-0.3 0.954 107.7 44.3 -54.5 -55.5 102.9 47.8 34.5 32 353 A D H X S+ 0 0 73 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.878 115.4 51.1 -55.3 -43.6 100.8 45.3 36.4 33 354 A Y H X S+ 0 0 52 -4,-2.0 4,-3.0 2,-0.2 -1,-0.2 0.874 112.1 43.8 -61.9 -45.9 100.4 43.3 33.1 34 355 A L H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.875 113.9 49.7 -70.8 -41.2 104.1 43.2 32.3 35 356 A A H <>S+ 0 0 4 -4,-2.7 5,-2.5 -5,-0.3 -2,-0.2 0.938 115.0 45.8 -67.4 -36.9 105.2 42.4 35.9 36 357 A Q H ><5S+ 0 0 149 -4,-2.3 3,-1.7 -5,-0.3 -2,-0.2 0.934 110.2 53.6 -65.2 -49.7 102.5 39.6 35.8 37 358 A R H 3<5S+ 0 0 117 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.870 114.7 42.0 -53.2 -36.6 103.7 38.5 32.3 38 359 A D T 3<5S- 0 0 65 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.262 108.7-121.8-101.7 13.6 107.3 38.2 33.7 39 360 A N T < 5 + 0 0 143 -3,-1.7 2,-0.7 1,-0.2 -3,-0.2 0.893 43.6 174.8 53.0 43.7 106.4 36.6 37.0 40 361 A V < - 0 0 18 -5,-2.5 -1,-0.2 -6,-0.1 -2,-0.1 -0.787 27.0-133.8 -77.9 117.2 108.0 39.4 39.1 41 362 A S > - 0 0 65 -2,-0.7 4,-2.3 1,-0.1 3,-0.3 -0.337 20.7-108.8 -68.5 161.3 107.1 38.5 42.8 42 363 A A H > S+ 0 0 72 1,-0.2 4,-1.3 2,-0.2 -1,-0.1 0.653 117.5 61.8 -72.6 -16.2 105.8 41.3 45.0 43 364 A K H > S+ 0 0 166 2,-0.2 4,-0.6 1,-0.1 -1,-0.2 0.948 108.9 39.4 -67.1 -53.5 109.1 41.3 46.9 44 365 A E H >4 S+ 0 0 92 -3,-0.3 3,-1.2 1,-0.2 7,-0.3 0.875 113.3 57.4 -64.3 -35.3 111.1 42.2 43.8 45 366 A L H 3< S+ 0 0 43 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.853 98.1 60.1 -60.2 -37.6 108.2 44.6 43.0 46 367 A K H 3< S+ 0 0 168 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.787 89.3 99.0 -56.3 -24.8 108.9 46.1 46.4 47 368 A N S S+ 0 0 156 2,-0.2 4,-2.0 1,-0.2 -1,-0.1 0.837 94.8 46.3 -77.0 -36.4 113.0 50.4 43.6 49 370 A A H > S+ 0 0 71 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.881 112.0 52.7 -78.3 -36.5 115.1 49.8 40.5 50 371 A T H > S+ 0 0 34 -6,-0.2 4,-3.2 2,-0.2 5,-0.3 0.926 108.8 52.9 -47.1 -52.4 112.9 47.0 39.4 51 372 A Q H X S+ 0 0 54 -4,-2.0 4,-2.4 -7,-0.3 -2,-0.2 0.915 109.5 46.2 -51.2 -52.7 110.1 49.6 39.8 52 373 A K H X S+ 0 0 163 -4,-2.0 4,-2.7 2,-0.2 -1,-0.2 0.924 114.1 49.5 -58.6 -42.4 111.9 52.1 37.6 53 374 A F H X S+ 0 0 117 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.963 113.2 44.7 -64.3 -51.1 112.6 49.5 35.0 54 375 A Y H X S+ 0 0 26 -4,-3.2 4,-2.6 2,-0.2 -1,-0.2 0.876 112.6 52.3 -64.6 -33.7 109.0 48.2 34.8 55 376 A R H X S+ 0 0 113 -4,-2.4 4,-2.5 -5,-0.3 -2,-0.2 0.975 111.6 45.9 -61.7 -55.7 107.6 51.7 34.7 56 377 A D H X S+ 0 0 85 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.885 113.9 49.8 -53.0 -42.2 109.9 52.6 31.8 57 378 A L H X S+ 0 0 45 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.887 108.5 51.9 -68.5 -36.8 109.0 49.3 30.0 58 379 A A H X S+ 0 0 1 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.955 111.4 48.9 -62.8 -41.9 105.2 49.9 30.5 59 380 A A H X S+ 0 0 18 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.899 114.2 42.7 -67.6 -46.6 105.7 53.4 29.0 60 381 A K H X S+ 0 0 83 -4,-2.5 4,-3.5 2,-0.2 5,-0.5 0.871 108.1 60.4 -65.7 -39.8 107.7 52.2 25.9 61 382 A E H X S+ 0 0 50 -4,-2.5 4,-1.9 -5,-0.2 -2,-0.2 0.924 108.3 45.8 -53.9 -40.6 105.3 49.3 25.5 62 383 A I H < S+ 0 0 0 -4,-2.0 5,-0.4 2,-0.2 -2,-0.2 0.964 116.9 42.6 -69.1 -49.2 102.6 51.8 25.0 63 384 A E H < S+ 0 0 91 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.2 0.963 125.4 33.7 -58.1 -55.0 104.5 54.1 22.6 64 385 A N H < S+ 0 0 125 -4,-3.5 -1,-0.2 -5,-0.1 -3,-0.2 0.703 106.8 82.4 -74.4 -28.7 106.0 51.2 20.5 65 386 A G S < S- 0 0 19 -4,-1.9 205,-0.0 -5,-0.5 -3,-0.0 -0.117 82.0-125.4 -67.1 175.6 103.0 48.9 20.8 66 387 A G + 0 0 42 -65,-0.1 2,-0.3 2,-0.1 -4,-0.1 -0.461 52.6 163.6-115.3 56.0 100.0 49.2 18.7 67 388 A Y - 0 0 10 -5,-0.4 -65,-3.0 -6,-0.2 2,-0.6 -0.561 36.0-151.8 -84.8 135.0 97.6 49.4 21.6 68 389 A K E -bC 2 269A 94 201,-2.3 201,-2.6 -2,-0.3 2,-0.6 -0.952 17.2-164.0 -97.5 118.6 94.0 50.5 21.6 69 390 A I E -bC 3 268A 0 -67,-3.2 -65,-2.9 -2,-0.6 2,-0.6 -0.913 1.9-159.1-105.7 109.2 93.3 51.9 25.1 70 391 A T E -bC 4 267A 20 197,-3.0 196,-3.0 -2,-0.6 197,-1.4 -0.769 10.6-164.5 -92.9 119.8 89.6 52.3 25.9 71 392 A T E - C 0 265A 0 -67,-2.0 194,-0.2 -2,-0.6 -63,-0.2 -0.528 27.5-128.8 -93.3 167.9 88.8 54.8 28.6 72 393 A T + 0 0 8 192,-2.1 2,-0.2 -2,-0.2 193,-0.1 0.349 66.7 127.1 -85.5 -6.7 85.5 55.2 30.6 73 394 A I - 0 0 0 191,-0.4 -67,-2.9 -69,-0.3 2,-0.7 -0.416 55.0-143.3 -62.6 128.9 85.5 59.0 29.9 74 395 A D > - 0 0 40 40,-2.7 4,-3.0 -69,-0.2 5,-0.4 -0.849 10.9-151.1 -85.9 114.2 82.3 60.4 28.4 75 396 A Q H > S+ 0 0 70 -2,-0.7 4,-2.9 1,-0.2 5,-0.2 0.909 91.2 46.0 -56.1 -51.4 83.5 63.1 26.0 76 397 A K H > S+ 0 0 138 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.926 118.8 42.6 -58.9 -47.3 80.4 65.4 26.2 77 398 A I H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.929 116.3 46.1 -67.0 -49.9 80.3 65.2 30.0 78 399 A H H X S+ 0 0 8 -4,-3.0 4,-2.1 36,-0.5 -2,-0.2 0.934 114.7 49.7 -57.4 -45.3 84.1 65.6 30.5 79 400 A S H X S+ 0 0 58 -4,-2.9 4,-2.2 -5,-0.4 -2,-0.2 0.922 109.3 49.7 -59.7 -47.4 84.2 68.4 28.1 80 401 A A H X S+ 0 0 18 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.889 108.8 54.4 -60.7 -36.8 81.3 70.2 29.8 81 402 A M H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.874 105.9 51.8 -64.8 -40.0 83.1 69.8 33.1 82 403 A Q H X S+ 0 0 52 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.910 112.8 45.8 -56.2 -52.0 86.2 71.5 31.6 83 404 A S H X S+ 0 0 61 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.839 108.8 56.3 -58.2 -41.9 84.0 74.4 30.5 84 405 A A H X S+ 0 0 3 -4,-2.5 4,-2.9 2,-0.2 5,-0.3 0.948 111.4 42.4 -58.1 -46.9 82.3 74.5 33.9 85 406 A V H X S+ 0 0 8 -4,-2.2 4,-1.4 1,-0.2 -2,-0.2 0.828 115.2 49.9 -73.4 -32.9 85.6 74.9 35.7 86 407 A A H < S+ 0 0 73 -4,-2.1 4,-0.3 -5,-0.2 -1,-0.2 0.894 119.7 38.1 -65.1 -40.3 86.9 77.4 33.1 87 408 A D H < S+ 0 0 94 -4,-2.8 -2,-0.2 -5,-0.1 -3,-0.2 0.829 132.9 21.1 -82.4 -29.6 83.7 79.4 33.4 88 409 A Y H >< S+ 0 0 83 -4,-2.9 3,-2.0 -5,-0.2 -3,-0.2 0.423 88.3 98.9-125.0 -3.7 83.0 79.2 37.1 89 410 A G G >< S+ 0 0 0 -4,-1.4 3,-2.8 -5,-0.3 4,-0.4 0.853 75.1 72.0 -51.1 -35.3 86.3 78.3 38.8 90 411 A Y G > S+ 0 0 120 1,-0.3 3,-1.0 -4,-0.3 -1,-0.3 0.753 82.2 72.5 -56.4 -19.9 86.6 82.1 39.6 91 412 A L G < S+ 0 0 12 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.658 91.6 58.4 -66.1 -21.9 83.8 81.5 42.1 92 413 A L G < S+ 0 0 0 -3,-2.8 -1,-0.2 -4,-0.2 -2,-0.2 0.700 78.6 99.8 -77.3 -25.2 86.3 79.6 44.3 93 414 A D < + 0 0 58 -3,-1.0 5,-0.1 -4,-0.4 7,-0.0 -0.427 42.0 168.6 -74.6 138.5 88.8 82.5 44.7 94 415 A D - 0 0 36 3,-0.7 -1,-0.1 -2,-0.1 272,-0.1 0.157 62.2 -83.3-140.2 13.2 88.2 84.1 48.0 95 416 A G S S+ 0 0 81 2,-0.4 3,-0.1 269,-0.1 -2,-0.1 0.649 109.5 96.4 83.8 15.3 91.1 86.5 48.7 96 417 A T S S- 0 0 35 1,-0.6 2,-0.2 265,-0.0 265,-0.1 0.111 102.4 -87.6-108.0 20.2 93.4 83.8 50.0 97 418 A G S S- 0 0 46 2,-0.1 -3,-0.7 260,-0.0 -1,-0.6 -0.638 78.3 -23.1 99.3-171.5 95.1 83.4 46.7 98 419 A R - 0 0 117 -2,-0.2 2,-0.5 -5,-0.1 -8,-0.0 -0.650 65.5-139.1 -87.7 128.6 94.1 81.2 43.8 99 420 A V - 0 0 0 -2,-0.4 2,-0.2 -10,-0.1 258,-0.2 -0.752 11.9-146.2-100.2 120.6 92.0 78.3 44.9 100 421 A E E -E 356 0B 5 256,-2.2 256,-1.6 -2,-0.5 2,-0.3 -0.539 15.1-158.4 -84.5 157.3 92.7 74.9 43.3 101 422 A V E -E 355 0B 0 254,-0.2 28,-0.4 -2,-0.2 2,-0.3 -0.969 15.3-170.6-142.6 144.8 90.0 72.3 42.7 102 423 A G E +E 354 0B 0 252,-2.3 252,-2.6 -2,-0.3 2,-0.3 -0.980 11.9 172.8-134.2 129.8 89.5 68.6 42.1 103 424 A N E -EF 353 117B 0 14,-2.0 14,-2.6 -2,-0.3 2,-0.4 -1.000 10.5-170.3-132.9 142.0 86.3 66.8 41.0 104 425 A V E -EF 352 116B 0 248,-1.5 248,-2.3 -2,-0.3 2,-0.5 -0.998 9.1-156.8-130.8 122.4 85.6 63.1 40.0 105 426 A L E -EF 351 115B 0 10,-2.7 9,-1.9 -2,-0.4 10,-1.0 -0.915 21.5-175.3 -97.4 120.6 82.2 62.1 38.4 106 427 A M E -EF 350 113B 0 244,-3.0 244,-2.2 -2,-0.5 2,-0.6 -0.934 30.1-124.2-130.4 129.5 81.6 58.4 39.0 107 428 A D E >> -E 349 0B 39 5,-3.0 4,-2.9 -2,-0.4 3,-0.8 -0.695 22.9-149.6 -66.8 122.7 78.9 55.9 37.9 108 429 A N T 34 S+ 0 0 0 240,-3.1 -1,-0.1 -2,-0.6 241,-0.1 0.686 91.2 50.6 -74.2 -22.5 77.6 54.4 41.1 109 430 A Q T 34 S+ 0 0 105 239,-0.5 -1,-0.2 3,-0.1 240,-0.1 0.640 127.3 18.5 -91.8 -11.7 76.7 51.0 39.6 110 431 A T T <4 S- 0 0 57 -3,-0.8 -2,-0.2 2,-0.2 3,-0.1 0.616 90.0-125.3-127.1 -25.4 80.0 50.4 37.9 111 432 A G < + 0 0 0 -4,-2.9 152,-1.5 1,-0.3 2,-0.1 0.456 58.6 149.2 81.0 4.8 82.7 52.6 39.5 112 433 A A B -i 263 0C 11 -5,-0.2 -5,-3.0 150,-0.2 2,-0.7 -0.460 47.5-129.3 -68.6 146.0 83.5 53.9 36.0 113 434 A I E -F 106 0B 2 150,-2.0 -7,-0.2 -7,-0.2 -41,-0.2 -0.838 23.0-176.2-102.3 116.7 84.7 57.5 36.0 114 435 A L E - 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0 0 3 -4,-0.8 -3,-0.2 -5,-0.2 -4,-0.1 0.824 32.8-174.9 67.2 38.6 79.1 67.9 61.7 196 517 A W < - 0 0 29 -5,-1.4 4,-0.3 -6,-0.3 -1,-0.1 -0.182 19.5-146.0 -66.8 160.3 80.0 68.0 65.4 197 518 A N S >> S+ 0 0 27 2,-0.1 4,-2.2 3,-0.1 3,-0.5 0.894 84.6 59.2 -98.7 -45.2 83.2 66.3 66.4 198 519 A I H 3> S+ 0 0 2 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.876 101.0 55.5 -57.5 -41.6 82.6 64.7 69.9 199 520 A P H 3> S+ 0 0 0 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.863 110.5 48.0 -60.8 -33.1 79.8 62.4 68.8 200 521 A A H <> S+ 0 0 0 -3,-0.5 4,-2.5 -4,-0.3 5,-0.3 0.915 109.1 52.6 -71.2 -45.8 82.2 61.0 66.1 201 522 A Y H X S+ 0 0 17 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.939 112.0 45.8 -52.4 -52.5 85.0 60.6 68.7 202 523 A W H X S+ 0 0 38 -4,-2.8 4,-2.5 -39,-0.2 -1,-0.2 0.915 110.3 54.5 -60.8 -39.3 82.6 58.6 71.0 203 524 A T H X S+ 0 0 0 -4,-1.9 4,-1.9 -5,-0.2 -2,-0.2 0.955 110.8 42.8 -62.8 -51.0 81.4 56.5 68.1 204 525 A Y H X S+ 0 0 9 -4,-2.5 4,-2.8 1,-0.2 5,-0.2 0.935 111.7 56.9 -61.6 -40.6 84.8 55.4 66.9 205 526 A R H X S+ 0 0 108 -4,-2.5 4,-2.5 -5,-0.3 -1,-0.2 0.921 106.6 49.4 -54.7 -43.4 85.7 54.8 70.6 206 527 A M H X S+ 0 0 28 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.867 107.7 53.8 -60.5 -40.1 82.7 52.5 70.9 207 528 A L H <>S+ 0 0 0 -4,-1.9 5,-2.6 2,-0.2 4,-0.3 0.966 109.7 47.0 -63.4 -46.4 83.9 50.6 67.8 208 529 A R H ><5S+ 0 0 141 -4,-2.8 3,-1.9 1,-0.2 -2,-0.2 0.940 110.2 54.0 -56.5 -48.7 87.3 50.0 69.3 209 530 A E H 3<5S+ 0 0 130 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.854 110.5 45.6 -54.6 -38.2 85.7 48.9 72.6 210 531 A N T 3<5S- 0 0 99 -4,-2.0 -1,-0.3 -3,-0.2 -2,-0.2 0.386 114.2-121.2 -85.5 6.8 83.6 46.3 70.7 211 532 A G T < 5 - 0 0 62 -3,-1.9 -3,-0.2 -4,-0.3 2,-0.1 0.829 45.1-178.2 59.9 40.2 86.8 45.3 68.8 212 533 A V < - 0 0 20 -5,-2.6 2,-2.5 -6,-0.2 3,-0.2 -0.433 34.7-120.9 -77.9 137.8 85.1 46.1 65.4 213 534 A D > + 0 0 109 1,-0.2 4,-1.5 -2,-0.1 3,-0.4 -0.423 45.7 162.7 -76.1 73.7 87.2 45.4 62.3 214 535 A V H > S+ 0 0 8 -2,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.893 72.0 56.8 -62.8 -36.1 87.2 49.0 61.1 215 536 A K H > S+ 0 0 102 -3,-0.2 4,-3.2 1,-0.2 5,-0.3 0.834 100.2 60.1 -59.2 -40.9 90.2 48.3 58.8 216 537 A G H > S+ 0 0 18 -3,-0.4 4,-1.9 2,-0.2 -1,-0.2 0.980 108.0 43.3 -50.0 -61.2 88.2 45.6 57.1 217 538 A Y H < S+ 0 0 24 -4,-1.5 4,-0.5 1,-0.2 3,-0.3 0.947 118.1 43.9 -47.8 -54.0 85.5 48.0 56.1 218 539 A M H ><>S+ 0 0 5 -4,-2.2 5,-2.1 1,-0.3 3,-1.4 0.900 111.4 52.7 -70.9 -39.7 87.9 50.7 54.9 219 540 A E H ><5S+ 0 0 105 -4,-3.2 3,-1.5 1,-0.3 -1,-0.3 0.850 100.0 62.4 -65.2 -31.0 90.2 48.4 53.1 220 541 A K T 3<5S+ 0 0 111 -4,-1.9 -1,-0.3 -3,-0.3 -2,-0.2 0.652 103.9 50.3 -65.4 -15.5 87.3 46.9 51.1 221 542 A M T < 5S- 0 0 0 -3,-1.4 -1,-0.3 -4,-0.5 -2,-0.2 0.341 125.2-103.6-102.2 -0.0 86.7 50.4 49.6 222 543 A G T < 5 + 0 0 29 -3,-1.5 2,-0.3 1,-0.3 -3,-0.2 0.595 69.3 151.5 91.5 11.1 90.4 50.7 48.7 223 544 A Y < - 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0 0 15 -2,-0.3 4,-2.6 -108,-0.2 5,-0.2 -0.515 35.6-112.6 -72.3 159.3 92.7 61.6 46.5 243 564 A V H > S+ 0 0 1 -114,-0.5 4,-2.7 -110,-0.4 5,-0.2 0.913 118.0 53.5 -58.8 -38.6 89.3 62.9 45.3 244 565 A A H > S+ 0 0 0 -114,-2.1 4,-1.3 1,-0.2 -1,-0.2 0.912 110.6 43.2 -63.2 -49.9 89.0 59.8 43.1 245 566 A Q H > S+ 0 0 18 2,-0.2 4,-1.1 1,-0.2 3,-0.4 0.947 115.7 49.1 -60.7 -46.6 89.5 57.3 45.9 246 567 A H H >X S+ 0 0 2 -4,-2.6 4,-1.5 1,-0.3 3,-0.7 0.913 105.7 56.8 -66.3 -36.4 87.2 59.3 48.3 247 568 A T H 3X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -1,-0.3 0.883 100.4 60.6 -54.0 -37.6 84.5 59.5 45.6 248 569 A N H 3X S+ 0 0 0 -4,-1.3 4,-1.5 -3,-0.4 -1,-0.2 0.858 101.0 54.1 -64.7 -31.8 84.7 55.6 45.6 249 570 A G H S+ 0 0 0 -4,-1.5 5,-1.8 2,-0.2 6,-0.3 0.916 111.4 43.2 -65.9 -44.0 79.7 52.6 48.1 253 574 A L H ><5S+ 0 0 2 -4,-1.5 3,-0.7 1,-0.2 4,-0.3 0.939 116.6 47.8 -67.3 -43.5 77.1 54.3 50.3 254 575 A A H 3<5S+ 0 0 3 -4,-3.0 2,-0.9 1,-0.3 -2,-0.2 0.869 102.7 63.0 -68.7 -34.4 75.1 55.5 47.3 255 576 A N T ><5S- 0 0 27 -4,-2.7 3,-2.1 -5,-0.2 -1,-0.3 -0.183 127.5 -92.5 -83.6 38.1 75.1 52.1 45.6 256 577 A N T < 5S- 0 0 64 -2,-0.9 36,-0.2 -3,-0.7 -3,-0.2 0.790 84.5 -48.5 54.5 38.5 73.2 50.5 48.5 257 578 A G T 3 - 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0 0 4 -4,-0.5 -3,-0.2 -5,-0.3 -4,-0.1 0.782 34.0-173.6 67.5 39.5 63.5 85.4 64.6 670 517 B W < - 0 0 29 -5,-1.1 4,-0.4 -6,-0.3 -1,-0.1 -0.152 18.5-146.9 -59.4 156.9 62.5 84.2 68.1 671 518 B N S > S+ 0 0 23 2,-0.1 4,-2.4 3,-0.1 3,-0.4 0.837 83.5 64.7 -96.4 -38.5 59.3 85.6 69.6 672 519 B I H > S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.915 99.5 54.7 -59.1 -37.2 59.9 85.8 73.4 673 520 B P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.862 109.9 47.1 -64.5 -38.9 62.7 88.4 73.2 674 521 B A H > S+ 0 0 0 -3,-0.4 4,-2.8 -4,-0.4 5,-0.3 0.891 109.6 54.0 -65.8 -40.9 60.3 90.7 71.2 675 522 B Y H X S+ 0 0 21 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.961 113.0 42.5 -56.3 -48.4 57.6 90.2 73.7 676 523 B W H X S+ 0 0 31 -4,-2.6 4,-3.1 -39,-0.2 -2,-0.2 0.891 112.1 55.5 -68.2 -33.9 59.9 91.2 76.5 677 524 B T H X S+ 0 0 1 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.970 111.4 42.0 -63.7 -47.7 61.3 94.1 74.4 678 525 B Y H X S+ 0 0 9 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.884 112.1 56.5 -68.1 -31.0 57.9 95.6 73.8 679 526 B R H X S+ 0 0 108 -4,-2.1 4,-2.6 -5,-0.3 5,-0.2 0.976 107.3 48.0 -65.6 -49.5 57.0 94.9 77.4 680 527 B M H X S+ 0 0 33 -4,-3.1 4,-2.0 1,-0.2 -1,-0.2 0.899 109.3 53.4 -48.8 -49.3 60.0 96.9 78.5 681 528 B L H <>S+ 0 0 0 -4,-2.3 5,-2.0 1,-0.2 4,-0.3 0.916 110.4 47.8 -60.1 -40.2 59.1 99.8 76.2 682 529 B R H ><5S+ 0 0 137 -4,-2.4 3,-1.8 1,-0.2 -1,-0.2 0.944 109.3 51.5 -68.8 -38.5 55.6 99.9 77.7 683 530 B E H 3<5S+ 0 0 131 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.784 109.6 53.1 -63.7 -31.3 56.9 99.8 81.2 684 531 B N T 3<5S- 0 0 93 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.485 111.8-121.5 -83.6 -1.2 59.1 102.7 80.3 685 532 B G T < 5 + 0 0 66 -3,-1.8 -3,-0.2 -4,-0.3 -2,-0.1 0.663 48.4 172.1 66.7 20.0 56.3 104.8 78.9 686 533 B V < - 0 0 21 -5,-2.0 2,-2.1 -6,-0.2 3,-0.3 -0.352 39.3-124.7 -61.8 138.3 57.9 105.0 75.5 687 534 B D > + 0 0 101 1,-0.2 4,-1.4 -2,-0.1 3,-0.3 -0.483 43.0 162.7 -85.6 70.4 55.7 106.6 72.8 688 535 B V H > S+ 0 0 5 -2,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.871 74.2 59.5 -59.5 -36.3 55.9 103.6 70.3 689 536 B K H > S+ 0 0 103 -3,-0.3 4,-2.9 1,-0.2 5,-0.3 0.902 98.8 57.3 -58.1 -50.4 52.9 105.1 68.6 690 537 B G H > S+ 0 0 12 -3,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.916 109.1 45.9 -37.9 -55.4 54.8 108.3 67.9 691 538 B Y H X S+ 0 0 22 -4,-1.4 4,-0.6 1,-0.2 -2,-0.2 0.917 114.8 45.5 -59.1 -50.2 57.5 106.4 66.1 692 539 B M H ><>S+ 0 0 4 -4,-2.2 5,-2.1 1,-0.2 3,-0.9 0.892 111.5 51.8 -68.4 -38.2 55.2 104.2 64.0 693 540 B E H ><5S+ 0 0 113 -4,-2.9 3,-1.7 1,-0.3 -1,-0.2 0.828 100.1 62.0 -69.7 -31.8 52.9 107.1 63.0 694 541 B K H 3<5S+ 0 0 98 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.733 105.6 48.9 -61.9 -23.2 55.9 109.1 61.8 695 542 B M T <<5S- 0 0 0 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.346 124.5-104.6 -95.8 5.8 56.4 106.3 59.3 696 543 B G T < 5 + 0 0 27 -3,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.524 68.8 149.6 85.7 12.3 52.7 106.3 58.2 697 544 B Y < - 0 0 10 -5,-2.1 2,-0.6 -8,-0.1 -1,-0.3 -0.573 33.1-157.3 -82.2 138.6 51.6 103.1 60.1 698 545 B E + 0 0 169 -2,-0.3 16,-0.3 16,-0.2 -1,-0.0 -0.930 19.6 167.3-119.5 105.3 48.1 103.0 61.3 699 546 B I - 0 0 18 -2,-0.6 3,-0.2 1,-0.1 14,-0.1 -0.992 21.5-159.2-121.5 119.9 47.7 100.5 64.2 700 547 B P S S+ 0 0 124 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.806 77.9 31.5 -78.4 -22.8 44.4 100.7 66.0 701 548 B E + 0 0 106 11,-0.4 3,-0.1 1,-0.1 6,-0.0 -0.935 49.6 175.0-145.4 108.4 45.4 99.1 69.3 702 549 B Y + 0 0 21 -2,-0.4 2,-1.9 1,-0.2 5,-0.1 0.649 68.5 86.6 -85.4 -16.9 48.9 99.2 70.8 703 550 B G + 0 0 41 4,-0.1 2,-0.4 2,-0.0 -1,-0.2 -0.407 62.2 116.2 -83.7 61.5 47.9 97.4 73.9 704 551 B I > - 0 0 51 -2,-1.9 3,-1.7 7,-0.1 7,-0.1 -0.996 61.0-143.2-133.6 128.1 48.4 93.9 72.5 705 552 B E T 3 S+ 0 0 75 -2,-0.4 -26,-0.1 1,-0.3 -27,-0.1 0.660 101.8 43.8 -57.8 -29.0 51.1 91.5 73.8 706 553 B S T > >S+ 0 0 37 1,-0.2 5,-2.5 2,-0.1 3,-1.9 0.249 77.4 112.7-110.4 12.1 52.0 90.1 70.4 707 554 B L G X 5S+ 0 0 0 -3,-1.7 3,-1.9 1,-0.3 -1,-0.2 0.867 74.4 55.5 -56.6 -39.6 52.1 93.4 68.7 708 555 B P G 3 5S+ 0 0 0 0, 0.0 -1,-0.3 0, 0.0 -88,-0.2 0.653 105.8 53.2 -72.4 -10.1 55.9 93.2 68.1 709 556 B M G < 5S- 0 0 27 -3,-1.9 -2,-0.2 -94,-0.1 -95,-0.1 0.380 132.5 -91.6 -99.0 0.5 55.4 89.8 66.4 710 557 B G T X 5S+ 0 0 1 -3,-1.9 3,-1.5 1,-0.3 -98,-0.3 0.441 76.8 148.9 102.7 4.3 52.8 91.3 64.0 711 558 B G T 3 - 0 0 13 -2,-0.3 4,-2.6 -108,-0.2 5,-0.2 -0.434 33.6-115.1 -82.2 165.8 50.3 97.0 52.5 717 564 B V H > S+ 0 0 2 -114,-0.4 4,-2.4 -110,-0.4 -112,-0.2 0.870 116.2 54.5 -72.2 -35.5 53.6 96.1 50.9 718 565 B A H > S+ 0 0 1 -114,-1.9 4,-1.2 2,-0.2 -1,-0.2 0.951 112.5 41.8 -62.7 -46.4 54.0 99.8 49.8 719 566 B Q H > S+ 0 0 19 1,-0.2 4,-1.2 2,-0.2 3,-0.3 0.924 116.1 48.3 -66.5 -43.3 53.6 101.1 53.3 720 567 B H H X S+ 0 0 2 -4,-2.6 4,-1.7 1,-0.3 3,-0.5 0.909 105.7 57.1 -71.3 -29.2 55.7 98.4 54.9 721 568 B T H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -1,-0.3 0.840 102.1 60.0 -63.3 -31.9 58.4 98.9 52.3 722 569 B N H X S+ 0 0 0 -4,-1.2 4,-1.6 -3,-0.3 -1,-0.2 0.852 99.5 53.6 -66.6 -33.3 58.4 102.5 53.6 723 570 B G H X S+ 0 0 0 -4,-1.2 4,-1.5 -3,-0.5 -2,-0.2 0.923 111.5 46.2 -66.5 -40.5 59.3 101.4 57.2 724 571 B Y H X S+ 0 0 3 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.864 105.6 58.9 -71.1 -33.5 62.3 99.6 55.9 725 572 B Q H X S+ 0 0 0 -4,-2.0 4,-3.1 1,-0.2 6,-0.2 0.918 103.7 55.6 -58.4 -36.6 63.2 102.6 53.7 726 573 B T H <>S+ 0 0 0 -4,-1.6 5,-2.0 1,-0.2 6,-0.4 0.935 109.4 43.1 -68.0 -41.2 63.4 104.5 57.0 727 574 B L H ><5S+ 0 0 2 -4,-1.5 3,-0.6 1,-0.2 -1,-0.2 0.874 115.4 49.9 -66.6 -41.3 65.9 102.2 58.6 728 575 B A H 3<5S+ 0 0 4 -4,-2.4 2,-1.6 1,-0.3 -2,-0.2 0.930 102.4 61.1 -67.9 -44.4 67.9 101.9 55.4 729 576 B N T ><5S- 0 0 20 -4,-3.1 3,-1.9 -5,-0.2 -1,-0.3 -0.127 127.9 -92.4 -74.5 37.2 68.1 105.7 55.0 730 577 B N T < 5S- 0 0 63 -2,-1.6 36,-0.2 -3,-0.6 -3,-0.2 0.789 85.4 -49.8 54.3 30.8 70.0 106.1 58.3 731 578 B G T 3 -U 541 0L 9 4,-2.8 3,-2.7 -2,-0.4 -203,-0.2 -0.557 31.5-107.0 -86.1 156.1 47.7 121.6 33.6 745 592 B A T 3 S+ 0 0 97 -205,-1.9 -204,-0.1 1,-0.3 -1,-0.1 0.824 120.2 56.8 -51.2 -32.1 48.1 122.5 29.9 746 593 B D T 3 S- 0 0 112 -206,-0.1 -1,-0.3 2,-0.1 -3,-0.0 0.396 124.4 -99.2 -83.1 -4.5 48.0 126.2 31.0 747 594 B G S < S+ 0 0 35 -3,-2.7 -2,-0.1 1,-0.3 2,-0.1 0.207 72.9 143.3 108.8 -13.6 50.9 125.8 33.4 748 595 B R - 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