==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 29-APR-10 2XD5 . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 1B; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR P.MACHEBOEUF,D.LEMAIRE,M.JAMIN,O.DIDEBERG,A.DESSEN . 937 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39301.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 620 66.2 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 . 143 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 . 56 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 263 28.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 27 2.9 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 4 1 2 4 2 0 0 1 6 0 2 0 4 1 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 5 6 1 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 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 0 178 0, 0.0 2,-0.4 0, 0.0 64,-0.1 0.000 360.0 360.0 360.0 -12.5 53.0 3.3 16.5 2 106 A S - 0 0 3 62,-0.3 13,-2.1 65,-0.2 2,-0.3 -0.775 360.0-171.9 -96.6 132.9 51.5 3.3 20.1 3 107 A E E -Ab 14 69A 69 65,-2.3 67,-3.0 -2,-0.4 2,-0.4 -0.932 21.4-151.1-136.3 152.8 48.2 5.0 21.1 4 108 A I E -Ab 13 70A 0 9,-2.6 8,-2.5 -2,-0.3 9,-1.4 -0.955 25.6-172.6-118.1 133.4 45.9 6.1 24.0 5 109 A T E -Ab 11 71A 0 65,-2.5 67,-2.7 -2,-0.4 69,-0.2 -0.889 27.5-107.1-128.6 152.8 42.1 6.4 23.6 6 110 A Y > - 0 0 29 4,-2.7 3,-1.4 -2,-0.3 69,-0.2 -0.039 55.4 -91.6 -52.3 170.4 38.9 7.5 25.3 7 111 A S T 3 S+ 0 0 73 67,-2.4 68,-0.1 1,-0.3 -1,-0.1 0.633 128.4 57.2 -68.7 -13.7 36.6 4.7 26.4 8 112 A D T 3 S- 0 0 103 66,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.001 122.7-102.2-101.6 20.8 34.8 4.9 23.0 9 113 A G S < S+ 0 0 39 -3,-1.4 -2,-0.1 1,-0.2 3,-0.1 0.106 74.5 143.3 75.6 -25.0 38.0 4.2 21.0 10 114 A T - 0 0 63 -5,-0.1 -4,-2.7 1,-0.1 2,-0.5 -0.160 58.3-103.2 -50.7 138.7 38.5 8.0 20.0 11 115 A V E +A 5 0A 79 -6,-0.2 -6,-0.3 1,-0.2 -1,-0.1 -0.528 38.3 175.3 -83.4 119.0 42.2 8.9 20.0 12 116 A I E - 0 0 31 -8,-2.5 2,-0.3 -2,-0.5 -7,-0.2 0.954 61.9 -58.9 -72.5 -60.4 43.7 10.9 22.8 13 117 A A E -A 4 0A 31 -9,-1.4 -9,-2.6 7,-0.1 2,-0.6 -0.983 50.2 -72.6-168.3-177.6 47.4 10.7 21.5 14 118 A S E A 3 0A 93 -2,-0.3 -11,-0.3 -11,-0.2 50,-0.1 -0.863 360.0 360.0 -95.7 115.0 50.7 8.9 20.4 15 119 A I 0 0 17 -13,-2.1 -12,-0.1 -2,-0.6 -1,-0.1 0.129 360.0 360.0 -87.4 360.0 52.4 7.4 23.4 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 92 0, 0.0 4,-2.0 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 -64.1 47.6 17.7 29.0 18 338 A Y H > + 0 0 11 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.856 360.0 62.0 -33.7 -41.5 47.2 16.4 32.5 19 339 A L H > S+ 0 0 15 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.930 103.5 45.9 -61.2 -49.1 45.1 13.8 30.5 20 340 A Y H > S+ 0 0 58 -3,-0.3 4,-3.1 2,-0.2 5,-0.3 0.972 117.7 40.0 -58.4 -58.7 48.1 12.7 28.5 21 341 A F H X S+ 0 0 100 -4,-2.0 4,-2.9 1,-0.2 -2,-0.2 0.875 114.3 52.7 -64.1 -40.1 50.6 12.3 31.4 22 342 A T H X S+ 0 0 12 -4,-2.7 4,-2.3 -5,-0.3 -1,-0.2 0.931 115.3 39.8 -61.1 -48.9 48.1 10.9 33.8 23 343 A T H X S+ 0 0 0 -4,-2.0 4,-3.1 -5,-0.3 5,-0.2 0.925 115.3 50.9 -74.3 -44.0 47.0 8.1 31.5 24 344 A L H X S+ 0 0 25 -4,-3.1 4,-2.9 -5,-0.2 5,-0.2 0.955 110.7 51.8 -46.6 -52.2 50.6 7.4 30.2 25 345 A A H X S+ 0 0 50 -4,-2.9 4,-2.0 -5,-0.3 -2,-0.2 0.915 110.9 45.1 -60.7 -45.4 51.7 7.2 33.8 26 346 A E H X S+ 0 0 26 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.940 112.5 51.8 -64.5 -46.1 48.9 4.6 34.7 27 347 A A H X S+ 0 0 0 -4,-3.1 4,-3.0 1,-0.2 -1,-0.2 0.906 110.3 50.1 -49.2 -45.0 49.6 2.6 31.5 28 348 A Q H X S+ 0 0 57 -4,-2.9 4,-2.9 -5,-0.2 -1,-0.2 0.890 108.2 52.2 -61.5 -41.8 53.3 2.5 32.5 29 349 A E H X S+ 0 0 109 -4,-2.0 4,-2.0 -5,-0.2 -2,-0.2 0.965 112.1 45.4 -55.8 -51.9 52.3 1.4 35.9 30 350 A R H X S+ 0 0 38 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.891 112.6 51.2 -64.1 -40.9 50.3 -1.5 34.4 31 351 A M H X S+ 0 0 0 -4,-3.0 4,-3.1 1,-0.2 5,-0.3 0.938 106.7 54.2 -61.1 -46.4 53.1 -2.4 31.9 32 352 A Y H X S+ 0 0 34 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.918 108.0 50.3 -51.0 -46.2 55.6 -2.5 34.8 33 353 A D H X S+ 0 0 75 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.892 112.6 46.3 -62.4 -38.2 53.4 -5.0 36.5 34 354 A Y H X S+ 0 0 53 -4,-1.8 4,-3.4 2,-0.2 -2,-0.2 0.947 112.1 48.5 -71.9 -52.2 53.1 -7.1 33.4 35 355 A L H X S+ 0 0 0 -4,-3.1 4,-2.8 1,-0.2 -2,-0.2 0.919 112.5 51.8 -48.0 -48.5 56.9 -7.0 32.6 36 356 A A H <>S+ 0 0 5 -4,-2.6 5,-2.6 -5,-0.3 6,-0.2 0.924 113.6 40.7 -62.0 -46.9 57.6 -8.0 36.2 37 357 A Q H ><5S+ 0 0 175 -4,-2.2 3,-1.8 3,-0.2 -1,-0.2 0.917 112.9 56.9 -67.5 -41.1 55.2 -10.9 36.3 38 358 A R H 3<5S+ 0 0 122 -4,-3.4 -2,-0.2 1,-0.3 -1,-0.2 0.929 112.3 40.1 -52.1 -50.6 56.4 -12.0 32.8 39 359 A D T 3<5S- 0 0 66 -4,-2.8 -1,-0.3 -5,-0.2 -2,-0.2 0.289 110.2-128.2 -86.4 15.3 60.0 -12.2 33.9 40 360 A N T < 5 + 0 0 137 -3,-1.8 -3,-0.2 -5,-0.1 -2,-0.1 0.829 50.5 160.5 45.1 42.2 58.8 -13.7 37.1 41 361 A V < - 0 0 10 -5,-2.6 4,-0.3 -6,-0.2 -4,-0.1 0.950 24.6-179.2 -62.2 -53.9 60.8 -11.1 39.1 42 362 A S > - 0 0 39 -6,-0.2 3,-1.3 3,-0.1 2,-0.3 0.875 26.9 -34.0 61.0 111.7 58.8 -11.5 42.3 43 363 A A T 3> S+ 0 0 79 1,-0.3 4,-0.6 2,-0.2 3,-0.2 -0.338 119.0 22.2 81.9-111.2 58.7 -10.1 45.8 44 364 A K H 3> S+ 0 0 167 -2,-0.3 4,-0.7 1,-0.2 3,-0.3 0.756 121.7 60.0 -71.8 -25.8 61.8 -9.0 47.7 45 365 A E H X4 S+ 0 0 107 -3,-1.3 3,-0.8 -4,-0.3 -1,-0.2 0.876 99.6 56.6 -67.1 -39.9 63.5 -8.7 44.4 46 366 A L H 34 S+ 0 0 48 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.2 0.689 98.0 62.0 -60.8 -24.4 60.9 -6.1 43.5 47 367 A K H 3< S+ 0 0 164 -4,-0.6 -1,-0.2 -3,-0.3 -2,-0.2 0.768 79.4 100.8 -77.4 -24.9 61.8 -4.0 46.6 48 368 A N S+ 0 0 151 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.840 91.7 59.8 -80.4 -25.5 65.5 0.0 43.7 50 370 A A H > S+ 0 0 71 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.926 112.4 41.6 -62.5 -39.9 68.0 -0.7 41.0 51 371 A T H > S+ 0 0 38 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.943 110.0 57.1 -76.5 -39.7 65.6 -3.3 39.6 52 372 A Q H X S+ 0 0 49 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.942 110.2 46.8 -46.5 -48.2 62.7 -1.0 40.2 53 373 A K H X S+ 0 0 146 -4,-2.9 4,-2.5 2,-0.2 5,-0.2 0.929 109.2 53.1 -65.2 -42.0 64.5 1.6 38.0 54 374 A F H X S+ 0 0 121 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.941 111.7 45.7 -61.4 -43.8 65.3 -1.0 35.4 55 375 A Y H X S+ 0 0 21 -4,-3.0 4,-3.7 2,-0.2 5,-0.2 0.907 109.7 52.8 -70.6 -38.2 61.6 -2.1 35.1 56 376 A R H X S+ 0 0 130 -4,-2.4 4,-2.5 -5,-0.3 -1,-0.2 0.938 111.8 47.2 -57.6 -45.4 60.2 1.5 35.0 57 377 A D H X S+ 0 0 74 -4,-2.5 4,-2.6 -5,-0.2 -2,-0.2 0.901 113.5 47.9 -65.5 -38.0 62.6 2.3 32.2 58 378 A L H X S+ 0 0 46 -4,-2.2 4,-3.0 -5,-0.2 -2,-0.2 0.970 110.7 51.5 -66.5 -49.6 61.6 -1.0 30.4 59 379 A A H X S+ 0 0 1 -4,-3.7 4,-2.0 2,-0.2 -2,-0.2 0.916 111.6 47.9 -47.2 -51.6 57.8 -0.3 30.9 60 380 A A H X S+ 0 0 19 -4,-2.5 4,-1.7 -5,-0.2 5,-0.2 0.975 112.6 47.4 -60.4 -53.6 58.2 3.2 29.4 61 381 A K H X S+ 0 0 94 -4,-2.6 4,-2.6 1,-0.2 5,-0.3 0.853 106.3 58.4 -56.3 -40.5 60.2 1.9 26.4 62 382 A E H X S+ 0 0 44 -4,-3.0 4,-2.2 1,-0.2 -1,-0.2 0.955 105.5 51.8 -50.2 -49.8 57.7 -0.9 25.7 63 383 A I H < S+ 0 0 1 -4,-2.0 5,-0.4 1,-0.2 -2,-0.2 0.931 114.3 39.2 -62.8 -44.3 55.0 1.7 25.4 64 384 A E H < S+ 0 0 100 -4,-1.7 -62,-0.3 1,-0.1 -1,-0.2 0.819 125.9 38.8 -73.3 -23.4 56.9 3.9 22.8 65 385 A N H < S+ 0 0 116 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.954 104.7 61.8 -92.3 -54.8 58.2 0.8 21.0 66 386 A G S < S- 0 0 20 -4,-2.2 2,-0.4 -5,-0.3 -64,-0.1 0.129 89.4-117.3 -49.9 178.2 55.5 -1.8 20.9 67 387 A G + 0 0 16 -65,-0.1 2,-0.3 -66,-0.1 -65,-0.2 -0.693 49.1 175.3-125.6 76.7 52.4 -0.7 19.0 68 388 A Y - 0 0 18 -5,-0.4 -65,-2.3 -2,-0.4 2,-0.6 -0.668 27.8-145.4 -91.1 137.4 50.1 -1.0 22.0 69 389 A K E -bC 3 270A 79 201,-2.7 201,-2.2 -2,-0.3 2,-0.6 -0.943 20.3-169.0 -97.7 116.3 46.5 0.1 22.0 70 390 A I E -bC 4 269A 0 -67,-3.0 -65,-2.5 -2,-0.6 2,-0.6 -0.906 3.9-166.2-109.2 108.9 45.6 1.6 25.4 71 391 A T E -bC 5 268A 26 197,-2.5 196,-2.3 -2,-0.6 197,-1.6 -0.825 8.9-163.4-101.1 128.8 42.0 2.2 26.1 72 392 A T E - C 0 266A 0 -67,-2.7 194,-0.2 -2,-0.6 -63,-0.2 -0.465 30.2-117.3 -99.5 172.5 41.2 4.4 29.1 73 393 A T S S+ 0 0 10 192,-1.7 2,-0.1 -2,-0.1 193,-0.1 0.441 70.7 128.1 -81.7 -6.2 38.0 4.9 31.1 74 394 A I - 0 0 1 191,-0.3 -67,-2.4 -69,-0.2 2,-0.7 -0.310 53.0-146.0 -66.5 131.6 37.8 8.6 30.2 75 395 A D > - 0 0 47 40,-2.6 4,-2.5 1,-0.2 5,-0.2 -0.833 13.2-149.9 -94.9 116.1 34.6 10.1 28.7 76 396 A Q H > S+ 0 0 71 -2,-0.7 4,-2.2 1,-0.2 5,-0.2 0.917 89.5 45.3 -57.4 -45.2 35.8 12.6 26.3 77 397 A K H > S+ 0 0 129 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.933 114.8 46.2 -71.2 -45.4 32.9 15.0 26.5 78 398 A I H > S+ 0 0 0 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.968 112.3 53.2 -54.4 -50.7 32.6 15.0 30.3 79 399 A H H X S+ 0 0 7 -4,-2.5 4,-1.5 36,-0.4 -2,-0.2 0.873 111.3 43.1 -59.3 -47.1 36.4 15.4 30.8 80 400 A S H X S+ 0 0 45 -4,-2.2 4,-3.2 2,-0.2 5,-0.3 0.847 111.0 55.7 -64.8 -38.7 36.7 18.5 28.5 81 401 A A H X S+ 0 0 17 -4,-2.0 4,-3.0 -5,-0.2 -2,-0.2 0.957 108.7 49.0 -57.1 -45.9 33.5 19.9 30.2 82 402 A M H X S+ 0 0 0 -4,-3.2 4,-1.7 1,-0.2 -2,-0.2 0.860 111.3 49.5 -58.8 -34.2 35.4 19.5 33.4 83 403 A Q H X S+ 0 0 57 -4,-1.5 4,-1.6 2,-0.2 -2,-0.2 0.896 112.1 46.7 -73.0 -46.9 38.5 21.2 31.8 84 404 A S H X S+ 0 0 71 -4,-3.2 4,-3.0 1,-0.2 5,-0.3 0.857 109.4 57.0 -55.5 -43.5 36.3 24.2 30.6 85 405 A A H X S+ 0 0 3 -4,-3.0 4,-3.2 -5,-0.3 5,-0.3 0.920 107.6 45.0 -59.1 -46.1 34.7 24.4 34.0 86 406 A V H X S+ 0 0 8 -4,-1.7 4,-1.7 3,-0.2 -1,-0.2 0.855 113.8 50.6 -72.9 -26.4 38.0 24.8 35.9 87 407 A A H < S+ 0 0 73 -4,-1.6 4,-0.3 2,-0.2 -2,-0.2 0.928 120.2 35.6 -70.2 -41.7 39.1 27.4 33.3 88 408 A D H < S+ 0 0 92 -4,-3.0 -2,-0.2 1,-0.1 -3,-0.2 0.853 133.5 23.9 -77.8 -36.0 35.9 29.4 33.6 89 409 A Y H >< S+ 0 0 85 -4,-3.2 3,-2.5 -5,-0.3 4,-0.2 0.537 88.8 97.1-115.2 -8.5 35.2 28.9 37.3 90 410 A G G >< S+ 0 0 0 -4,-1.7 3,-2.4 -5,-0.3 4,-0.3 0.839 77.6 68.6 -51.1 -36.2 38.6 28.2 39.0 91 411 A Y G > S+ 0 0 121 -4,-0.3 3,-1.4 1,-0.3 -1,-0.3 0.724 82.5 74.1 -59.9 -17.7 38.8 31.8 39.9 92 412 A L G < S+ 0 0 11 -3,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.661 93.4 56.1 -66.5 -16.9 35.8 31.3 42.3 93 413 A L G < S+ 0 0 1 -3,-2.4 -1,-0.3 -4,-0.2 -2,-0.2 0.668 78.1 102.3 -89.5 -18.7 38.2 29.6 44.6 94 414 A D < + 0 0 52 -3,-1.4 5,-0.1 -4,-0.3 278,-0.0 -0.341 43.3 172.6 -70.0 148.0 40.8 32.3 44.9 95 415 A D - 0 0 36 3,-1.0 -1,-0.1 277,-0.0 4,-0.1 0.352 58.0 -81.9-144.8 14.5 40.3 33.9 48.3 96 416 A G S S+ 0 0 78 2,-0.4 3,-0.1 269,-0.1 -2,-0.1 0.735 109.9 93.6 92.8 21.2 43.1 36.4 49.2 97 417 A T S S- 0 0 37 1,-0.9 2,-0.2 268,-0.0 265,-0.1 0.109 103.9 -87.0-122.7 17.6 45.5 33.8 50.4 98 418 A G S S- 0 0 45 2,-0.1 -3,-1.0 260,-0.0 -1,-0.9 -0.563 78.3 -24.6 104.5-175.2 47.2 33.5 47.0 99 419 A R - 0 0 112 -2,-0.2 2,-0.5 -5,-0.1 -5,-0.1 -0.613 66.8-141.9 -76.2 116.8 46.2 31.3 44.1 100 420 A V - 0 0 0 -2,-0.5 258,-0.2 -10,-0.1 -7,-0.1 -0.653 11.1-144.9 -87.9 123.0 44.3 28.3 45.4 101 421 A E E -E 357 0B 11 256,-2.6 256,-1.5 -2,-0.5 2,-0.3 -0.397 16.4-157.2 -80.1 171.5 44.9 24.9 43.7 102 422 A V E -E 356 0B 0 254,-0.2 2,-0.3 -2,-0.1 28,-0.3 -1.000 16.7-168.4-152.2 144.6 42.3 22.2 43.1 103 423 A G E +E 355 0B 0 252,-2.4 252,-2.7 -2,-0.3 2,-0.3 -0.990 11.6 170.5-137.5 135.5 41.6 18.5 42.5 104 424 A N E -EF 354 118B 0 14,-1.5 14,-3.0 -2,-0.3 2,-0.4 -0.986 9.3-170.8-137.1 142.4 38.4 16.6 41.4 105 425 A V E -EF 353 117B 0 248,-1.1 248,-2.2 -2,-0.3 2,-0.6 -0.993 10.2-154.5-133.5 126.3 37.8 13.0 40.3 106 426 A L E -EF 352 116B 0 10,-2.8 9,-2.2 -2,-0.4 10,-0.9 -0.914 20.0-173.6 -97.5 119.9 34.5 11.8 38.8 107 427 A M E -EF 351 114B 0 244,-3.1 244,-2.2 -2,-0.6 2,-0.4 -0.913 28.7-125.1-124.0 136.5 33.9 8.1 39.4 108 428 A D E >> -E 350 0B 47 5,-3.1 4,-2.2 -2,-0.4 3,-0.6 -0.626 23.8-146.3 -71.1 120.3 31.2 5.6 38.1 109 429 A N T 34 S+ 0 0 0 240,-3.6 -1,-0.2 -2,-0.4 241,-0.1 0.721 91.2 50.8 -69.9 -19.8 29.9 4.2 41.4 110 430 A Q T 34 S+ 0 0 124 239,-0.4 -1,-0.2 1,-0.1 240,-0.1 0.714 125.7 19.5 -89.8 -14.6 29.1 0.7 39.8 111 431 A T T <4 S- 0 0 51 -3,-0.6 -2,-0.2 2,-0.2 151,-0.1 0.604 91.4-123.6-122.6 -17.6 32.5 0.0 38.2 112 432 A G < + 0 0 0 -4,-2.2 152,-1.2 1,-0.3 2,-0.2 0.528 60.1 149.1 71.8 6.3 35.1 2.3 39.9 113 433 A A B -i 264 0C 10 -5,-0.2 -5,-3.1 150,-0.2 2,-0.7 -0.516 47.4-128.8 -69.0 146.8 35.9 3.7 36.5 114 434 A I E -F 107 0B 0 150,-1.7 -7,-0.2 -7,-0.2 -41,-0.1 -0.841 21.3-174.1-104.6 114.7 37.0 7.3 36.4 115 435 A L E - 0 0 21 -9,-2.2 -40,-2.6 -2,-0.7 -36,-0.4 0.786 63.4 -30.9 -81.6 -28.4 35.1 9.3 33.8 116 436 A G E -F 106 0B 0 -10,-0.9 -10,-2.8 -42,-0.2 2,-0.3 -0.963 58.0-163.2-179.3 170.0 37.1 12.5 34.1 117 437 A F E -F 105 0B 0 -2,-0.3 2,-0.5 -12,-0.2 -12,-0.2 -0.982 23.0-121.1-162.8 165.3 39.1 14.7 36.5 118 438 A V E -F 104 0B 0 -14,-3.0 -14,-1.5 -2,-0.3 3,-0.1 -0.986 18.5-174.9-119.7 125.6 40.6 18.1 37.3 119 439 A G - 0 0 0 -2,-0.5 11,-2.7 1,-0.3 2,-0.3 0.722 61.3 -53.8 -87.4 -24.3 44.4 18.1 37.8 120 440 A G - 0 0 2 9,-0.2 -1,-0.3 10,-0.1 3,-0.2 -0.973 65.8 -64.5 167.3 179.2 44.8 21.7 38.8 121 441 A R S S- 0 0 21 -2,-0.3 2,-0.2 1,-0.2 -31,-0.1 0.850 114.4 -11.4 -61.5 -38.6 44.0 25.3 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- 0 0 2 -8,-3.3 -8,-0.3 -2,-0.2 2,-0.2 -0.684 45.5-161.4 -71.1 114.3 39.8 18.3 72.1 177 497 A M - 0 0 72 -2,-0.7 2,-0.3 -10,-0.1 5,-0.2 -0.609 25.7-170.7 -96.6 152.1 38.8 21.5 70.1 178 498 A Y B > S-N 181 0G 59 3,-1.9 3,-3.0 -2,-0.2 5,-0.2 -0.912 77.3 -45.1-139.9 117.3 36.4 22.3 67.3 179 499 A A T 3 S- 0 0 87 -2,-0.3 -2,-0.0 1,-0.3 157,-0.0 -0.479 121.7 -34.4 54.5-118.6 37.0 25.8 65.9 180 500 A N T 3 S+ 0 0 155 -2,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.165 116.0 109.4-115.7 13.2 37.3 27.7 69.2 181 501 A S B < -N 178 0G 38 -3,-3.0 -3,-1.9 1,-0.1 3,-0.1 -0.817 54.7-159.0-100.0 127.6 34.8 25.6 71.1 182 502 A K - 0 0 133 -2,-0.5 -14,-0.3 1,-0.3 -6,-0.1 0.446 63.7 -96.6 -70.7 -4.2 35.8 23.2 73.8 183 503 A G - 0 0 20 -5,-0.2 -1,-0.3 -16,-0.1 -17,-0.2 -0.486 27.2-117.1 112.3 176.6 32.4 21.5 73.2 184 504 A T - 0 0 71 -19,-1.8 2,-0.2 1,-0.3 3,-0.1 0.312 43.6 -81.4-124.7-110.9 28.8 21.2 74.3 185 505 A G S S- 0 0 15 1,-0.3 -20,-1.6 -19,-0.2 -1,-0.3 -0.378 71.5 -22.2-141.5-147.2 26.8 18.2 75.7 186 506 A M 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62.3 196 516 A S T <5 - 0 0 7 -4,-0.9 -3,-0.2 -5,-0.3 -4,-0.1 0.831 32.0-172.7 70.0 36.8 31.1 17.9 62.1 197 517 A W < - 0 0 23 -5,-1.2 4,-0.2 -6,-0.3 -1,-0.1 -0.064 17.1-148.3 -61.8 163.7 32.0 17.9 65.8 198 518 A N S > S+ 0 0 32 2,-0.1 4,-2.3 3,-0.1 3,-0.5 0.838 83.2 64.1-103.8 -37.5 35.2 16.3 66.8 199 519 A I H > S+ 0 0 2 1,-0.3 4,-2.1 2,-0.2 5,-0.2 0.913 100.7 53.4 -62.3 -47.3 34.7 14.9 70.3 200 520 A P H > S+ 0 0 0 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.825 108.9 49.9 -51.2 -35.8 32.0 12.3 69.2 201 521 A A H > S+ 0 0 0 -3,-0.5 4,-2.7 -4,-0.2 5,-0.2 0.946 107.8 54.3 -71.4 -46.0 34.4 10.9 66.5 202 522 A Y H X S+ 0 0 14 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.884 110.2 46.1 -47.7 -48.2 37.2 10.6 69.1 203 523 A W H X S+ 0 0 33 -4,-2.1 4,-2.9 -39,-0.2 -1,-0.2 0.886 110.1 54.5 -68.2 -36.3 34.9 8.5 71.4 204 524 A T H X S+ 0 0 0 -4,-1.9 4,-1.9 -5,-0.2 -2,-0.2 0.970 110.3 44.9 -62.4 -50.1 33.7 6.3 68.5 205 525 A Y H X S+ 0 0 10 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.932 112.0 52.5 -59.8 -45.6 37.2 5.4 67.5 206 526 A R H X S+ 0 0 106 -4,-2.0 4,-2.7 1,-0.3 -1,-0.2 0.926 107.5 52.5 -55.4 -47.5 38.1 4.8 71.1 207 527 A M H X S+ 0 0 24 -4,-2.9 4,-1.5 2,-0.2 -1,-0.3 0.857 107.5 51.7 -53.0 -40.8 35.2 2.5 71.5 208 528 A L H <>S+ 0 0 0 -4,-1.9 5,-2.4 2,-0.2 -2,-0.2 0.904 109.3 49.2 -68.7 -39.5 36.3 0.5 68.4 209 529 A R H ><5S+ 0 0 146 -4,-2.7 3,-2.1 1,-0.2 -2,-0.2 0.968 109.8 53.5 -56.7 -46.7 39.7 0.1 69.9 210 530 A E H 3<5S+ 0 0 132 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.728 110.9 44.9 -61.0 -27.5 38.0 -1.1 73.1 211 531 A N T 3<5S- 0 0 101 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.248 113.0-119.3 -97.5 15.8 36.0 -3.7 71.3 212 532 A G T < 5 - 0 0 66 -3,-2.1 -3,-0.2 1,-0.2 -2,-0.1 0.768 45.8-179.2 49.9 34.9 39.1 -4.8 69.3 213 533 A V < - 0 0 18 -5,-2.4 2,-2.1 -6,-0.2 3,-0.3 -0.389 33.4-124.5 -64.6 137.5 37.4 -4.0 66.0 214 534 A D > + 0 0 109 1,-0.2 4,-1.4 -2,-0.1 3,-0.4 -0.459 46.3 159.9 -81.6 73.9 39.7 -4.7 62.9 215 535 A V H > + 0 0 8 -2,-2.1 4,-2.7 1,-0.2 5,-0.3 0.897 69.0 60.0 -65.9 -40.0 39.5 -1.2 61.5 216 536 A K 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0.806 106.0 52.7 -70.1 -29.0 18.9 54.2 70.5 626 474 B Q T 3<5S- 0 0 88 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.250 116.8-108.2 -92.4 11.8 17.8 54.8 74.1 627 475 B G T < 5S+ 0 0 21 -3,-1.5 -3,-0.2 2,-0.2 -2,-0.1 0.712 88.1 118.2 71.1 22.5 21.1 53.7 75.6 628 476 B L S - 0 0 0 -2,-0.3 3,-2.5 279,-0.1 31,-0.2 -0.789 46.0 -81.7-134.8 172.5 24.8 47.7 72.7 631 479 B S T 3 S+ 0 0 5 277,-2.3 31,-0.6 1,-0.3 30,-0.3 0.755 126.7 36.3 -56.6 -27.9 26.0 45.3 70.0 632 480 B E T 3 S+ 0 0 61 276,-0.2 -1,-0.3 253,-0.1 275,-0.1 0.162 84.0 136.6-114.9 18.0 27.2 42.6 72.3 633 481 B T < - 0 0 12 -3,-2.5 28,-1.4 1,-0.1 2,-0.4 -0.297 53.1-119.4 -52.0 146.5 24.6 42.9 75.1 634 482 B I E -C 660 0P 6 250,-0.5 290,-1.8 288,-0.4 2,-0.3 -0.778 28.4-172.9 -95.2 137.1 23.2 39.7 76.5 635 483 B L E -Cd 659 924P 0 24,-2.8 24,-2.3 -2,-0.4 2,-0.4 -0.940 26.4-109.5-124.8 150.9 19.5 38.8 76.3 636 484 B S E +C 658 0P 0 288,-2.9 39,-0.2 -2,-0.3 22,-0.2 -0.669 31.6 168.9 -75.1 133.3 17.6 35.9 77.9 637 485 B N + 0 0 1 20,-1.1 19,-2.4 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-0.557 26.0-115.9 -71.6 142.1 4.9 29.3 76.6 648 496 B I - 0 0 1 -8,-2.5 -8,-0.3 -2,-0.2 2,-0.2 -0.628 43.9-161.7 -75.4 124.5 6.5 31.6 74.2 649 497 B M - 0 0 76 -2,-0.4 2,-0.3 21,-0.1 5,-0.2 -0.637 30.4-167.7-115.9 165.1 7.7 29.5 71.2 650 498 B Y B > S-F 653 0R 59 3,-1.3 3,-2.4 1,-0.3 5,-0.2 -0.832 77.5 -49.4-146.8 108.6 10.0 29.6 68.3 651 499 B A T 3 S- 0 0 85 -2,-0.3 -1,-0.3 1,-0.3 157,-0.0 -0.414 122.3 -28.2 51.3-133.1 9.3 26.7 65.8 652 500 B N T 3 S+ 0 0 156 -3,-0.1 2,-0.4 -2,-0.0 -1,-0.3 0.329 115.2 107.6 -85.2 13.0 9.2 23.8 68.2 653 501 B S B < -F 650 0R 36 -3,-2.4 -3,-1.3 1,-0.1 3,-0.1 -0.753 51.3-162.3-105.4 138.3 11.5 25.2 70.8 654 502 B K - 0 0 142 -2,-0.4 -14,-0.4 1,-0.3 2,-0.2 0.486 65.3 -75.6 -86.0 -6.2 10.6 26.4 74.3 655 503 B G - 0 0 20 -5,-0.2 -1,-0.3 -16,-0.1 -17,-0.2 -0.685 33.1-139.1 130.7 163.2 13.9 28.3 74.7 656 504 B T - 0 0 71 -19,-2.4 2,-0.2 1,-0.3 3,-0.1 0.085 43.9 -82.9-129.0-112.8 17.6 27.9 75.4 657 505 B G - 0 0 18 1,-0.2 -20,-1.1 -19,-0.2 -1,-0.3 -0.459 69.3 -24.4-140.2-150.9 19.7 30.3 77.7 658 506 B M E +C 636 0P 42 -22,-0.2 2,-0.3 -2,-0.2 -1,-0.2 -0.355 62.7 169.7 -64.0 142.4 21.5 33.7 77.5 659 507 B M E -C 635 0P 6 -24,-2.3 -24,-2.8 -3,-0.1 2,-0.1 -0.975 33.4 -98.5-147.2 163.8 22.7 34.8 74.1 660 508 B T E > -C 634 0P 36 -2,-0.3 4,-3.0 -26,-0.2 -26,-0.2 -0.436 36.7-110.3 -70.1 158.0 24.1 37.9 72.3 661 509 B L H > S+ 0 0 0 -28,-1.4 4,-3.0 -30,-0.3 5,-0.2 0.869 119.5 58.4 -41.2 -49.6 22.1 40.3 70.3 662 510 B G H > S+ 0 0 16 -31,-0.6 4,-3.5 1,-0.2 5,-0.2 0.907 109.6 43.2 -59.1 -41.8 23.9 38.9 67.2 663 511 B E H > S+ 0 0 78 2,-0.2 4,-2.2 1,-0.2 5,-0.4 0.947 110.5 53.7 -72.5 -45.2 22.7 35.5 68.0 664 512 B A H X>S+ 0 0 0 -4,-3.0 5,-1.1 1,-0.2 4,-0.5 0.898 117.7 40.3 -55.9 -35.6 19.2 36.6 68.8 665 513 B L H <5S+ 0 0 1 -4,-3.0 -2,-0.2 3,-0.2 -1,-0.2 0.917 111.9 51.2 -77.9 -50.3 19.1 38.3 65.4 666 514 B N H <5S+ 0 0 24 -4,-3.5 115,-0.3 1,-0.2 -2,-0.2 0.915 124.0 30.8 -58.8 -39.8 20.8 35.8 63.2 667 515 B Y H <5S- 0 0 79 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.556 102.1-135.5 -88.8 -18.7 18.5 33.0 64.5 668 516 B S T <5 - 0 0 5 -4,-0.5 -3,-0.2 -5,-0.4 -4,-0.1 0.889 30.7-173.0 67.1 40.8 15.7 35.3 65.0 669 517 B W < - 0 0 24 -5,-1.1 4,-0.3 -6,-0.3 -1,-0.1 -0.227 17.0-145.7 -65.8 160.7 14.7 34.0 68.4 670 518 B N S > S+ 0 0 20 2,-0.1 4,-2.0 3,-0.1 3,-0.3 0.835 85.7 62.7 -98.8 -39.8 11.4 35.3 70.0 671 519 B I H > S+ 0 0 4 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.883 101.2 55.4 -53.6 -45.5 11.9 35.5 73.7 672 520 B P H > S+ 0 0 0 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.888 109.8 46.3 -56.2 -37.4 14.7 38.1 73.4 673 521 B A H > S+ 0 0 0 -4,-0.3 4,-1.9 -3,-0.3 -2,-0.2 0.851 110.0 55.4 -72.1 -34.1 12.5 40.5 71.4 674 522 B Y H X S+ 0 0 13 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.922 109.9 44.0 -62.3 -44.4 9.7 40.0 73.9 675 523 B W H X S+ 0 0 34 -4,-2.2 4,-2.6 -39,-0.2 250,-0.2 0.853 110.4 56.5 -72.5 -31.3 11.9 41.0 76.8 676 524 B T H X S+ 0 0 0 -4,-1.6 4,-1.9 -5,-0.2 -1,-0.2 0.904 108.0 46.8 -63.8 -40.6 13.3 44.0 74.9 677 525 B Y H X S+ 0 0 11 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.902 111.2 51.4 -74.1 -38.9 9.8 45.4 74.2 678 526 B R H X S+ 0 0 107 -4,-1.9 4,-3.0 1,-0.2 -2,-0.2 0.925 108.4 52.6 -59.0 -43.9 8.8 44.9 77.9 679 527 B M H X S+ 0 0 27 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.914 108.4 50.9 -54.0 -44.1 12.0 46.7 78.9 680 528 B L H <>S+ 0 0 0 -4,-1.9 5,-2.3 1,-0.2 -2,-0.2 0.911 112.7 45.0 -65.0 -43.1 11.0 49.6 76.6 681 529 B R H ><5S+ 0 0 145 -4,-2.5 3,-2.5 1,-0.2 -1,-0.2 0.951 110.7 54.1 -61.6 -47.5 7.5 49.8 78.1 682 530 B E H 3<5S+ 0 0 130 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.786 111.6 46.1 -59.8 -31.9 9.0 49.5 81.7 683 531 B N T 3<5S- 0 0 96 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.313 115.1-117.0 -91.3 8.1 11.2 52.5 80.9 684 532 B G T < 5 + 0 0 64 -3,-2.5 -3,-0.2 1,-0.2 -2,-0.1 0.676 46.7 175.7 63.3 22.8 8.4 54.6 79.2 685 533 B V < - 0 0 20 -5,-2.3 2,-2.5 -6,-0.2 3,-0.3 -0.294 37.2-126.1 -59.2 133.3 9.9 54.8 75.7 686 534 B D > + 0 0 103 1,-0.2 4,-1.3 2,-0.1 -1,-0.1 -0.505 43.9 162.9 -79.1 74.8 7.7 56.5 73.2 687 535 B V H > S+ 0 0 5 -2,-2.5 4,-2.1 1,-0.2 3,-0.4 0.923 72.3 59.1 -64.8 -39.7 7.8 53.5 70.8 688 536 B K H > S+ 0 0 97 -3,-0.3 4,-3.1 1,-0.2 -1,-0.2 0.898 99.6 57.7 -50.7 -44.4 4.8 54.9 68.9 689 537 B G H > S+ 0 0 18 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.905 107.7 47.6 -56.0 -42.6 6.8 58.1 68.2 690 538 B Y H X S+ 0 0 26 -4,-1.3 4,-0.5 -3,-0.4 -1,-0.2 0.945 114.0 44.1 -63.5 -49.3 9.4 56.1 66.4 691 539 B M H ><>S+ 0 0 5 -4,-2.1 5,-2.2 1,-0.2 3,-1.2 0.884 110.3 56.3 -69.8 -35.1 7.1 54.1 64.3 692 540 B E H ><5S+ 0 0 103 -4,-3.1 3,-1.9 1,-0.3 -1,-0.2 0.880 98.6 59.9 -64.8 -34.6 4.9 57.0 63.4 693 541 B K H 3<5S+ 0 0 109 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.659 106.3 47.7 -67.1 -18.1 7.8 59.0 62.0 694 542 B M T <<5S- 0 0 0 -3,-1.2 -1,-0.3 -4,-0.5 -2,-0.2 0.369 123.8-106.6 -98.6 6.5 8.4 56.2 59.5 695 543 B G T < 5 + 0 0 31 -3,-1.9 2,-0.4 1,-0.3 -3,-0.2 0.631 66.1 152.4 83.3 16.5 4.6 56.2 58.6 696 544 B Y < - 0 0 5 -5,-2.2 2,-0.6 -6,-0.1 -1,-0.3 -0.651 31.2-156.6 -80.8 136.2 3.7 52.9 60.4 697 545 B E + 0 0 158 -2,-0.4 16,-0.3 16,-0.2 -1,-0.0 -0.928 20.9 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