==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/DNA/ANTIBIOTIC 08-JUL-10 2XKK . COMPND 2 MOLECULE: TOPOISOMERASE IV; . SOURCE 2 ORGANISM_SCIENTIFIC: ACINETOBACTER BAUMANNII; . AUTHOR A.WOHLKONIG,P.F.CHAN,A.P.FOSBERRY,P.HOMES,J.HUANG,M.KRANZ,V. . 1402 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 61102.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1026 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 47 3.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 133 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 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 . 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 . 101 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 152 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 512 36.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 26 1.9 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 7 1 1 3 7 1 10 5 3 3 1 0 0 2 4 0 0 0 0 0 0 0 2 0 0 0 2 RESIDUES PER ALPHA HELIX . 5 0 3 1 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 PARALLEL BRIDGES PER LADDER . 5 5 7 6 5 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 ANTIPARALLEL BRIDGES PER LADDER . 1 6 2 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 373 A A 0 0 112 0, 0.0 5,-0.0 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 -7.1 -0.4 57.4 -20.3 2 374 A L > - 0 0 16 1,-0.2 4,-1.1 4,-0.1 3,-0.3 0.535 360.0-175.9 76.5 11.9 -3.9 55.8 -20.8 3 375 A P T 4 + 0 0 110 0, 0.0 2,-1.9 0, 0.0 -1,-0.2 0.046 64.5 8.2 -49.9 147.3 -3.2 54.2 -24.3 4 376 A G T 4 S+ 0 0 77 1,-0.2 -2,-0.0 0, 0.0 0, 0.0 -0.503 123.1 65.1 81.7 -65.6 -6.0 52.5 -26.0 5 377 A K T 4 0 0 42 -2,-1.9 -1,-0.2 -3,-0.3 -3,-0.1 0.683 360.0 360.0 -64.0 -18.9 -8.6 53.7 -23.5 6 378 A L < 0 0 59 -4,-1.1 31,-0.6 32,-0.1 -1,-0.2 0.851 360.0 360.0-100.3 360.0 -8.1 57.3 -24.4 7 ! 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 8 385 A T 0 0 145 0, 0.0 75,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-112.7 -4.6 75.0 -28.5 9 386 A R + 0 0 59 2,-0.1 74,-0.5 3,-0.1 3,-0.0 0.552 360.0 47.9-111.8 -26.1 -4.9 73.5 -25.0 10 387 A E S S+ 0 0 83 1,-0.2 72,-0.0 72,-0.1 71,-0.0 0.634 105.9 59.0 -86.1 -18.2 -7.8 75.8 -24.1 11 388 A E S S+ 0 0 115 72,-0.1 -1,-0.2 2,-0.0 2,-0.1 0.653 94.7 93.8 -75.9 -16.7 -9.5 74.9 -27.3 12 389 A S - 0 0 14 23,-0.1 72,-1.7 69,-0.1 71,-0.7 -0.404 54.1-174.0 -81.4 152.2 -9.3 71.3 -26.1 13 390 A E E -ab 35 84A 15 21,-1.3 23,-1.1 70,-0.2 2,-0.4 -0.910 15.5-146.1-149.6 120.3 -12.1 69.4 -24.2 14 391 A L E -ab 36 85A 0 70,-1.2 72,-2.4 -2,-0.3 2,-0.7 -0.691 14.9-149.3 -81.0 130.5 -12.1 66.0 -22.6 15 392 A F E -ab 37 86A 0 21,-3.3 23,-3.7 -2,-0.4 2,-0.8 -0.892 8.7-167.7-106.7 110.6 -15.3 64.2 -22.7 16 393 A I E -ab 38 87A 3 70,-2.3 72,-4.0 -2,-0.7 2,-0.3 -0.846 16.6-177.3 -93.0 105.2 -16.0 61.9 -19.8 17 394 A V E -ab 39 88A 1 21,-2.8 23,-3.5 -2,-0.8 2,-1.2 -0.811 31.2-106.6-109.3 151.7 -19.0 59.7 -20.8 18 395 A E E S-a 40 0A 31 70,-2.1 4,-0.5 -2,-0.3 3,-0.2 -0.605 77.7 -18.5 -83.0 94.4 -20.8 57.0 -18.7 19 396 A G S > S- 0 0 0 -2,-1.2 4,-1.6 21,-1.2 22,-0.1 0.178 82.3 -71.9 100.7 152.5 -19.9 53.6 -20.0 20 397 A D H > S+ 0 0 81 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.599 121.7 62.6 -56.6 -16.0 -18.6 51.7 -23.0 21 398 A S H > S+ 0 0 4 2,-0.2 4,-2.0 -3,-0.2 -1,-0.2 0.988 110.5 34.7 -68.9 -71.1 -21.8 52.4 -25.0 22 399 A A H > S+ 0 0 2 -4,-0.5 4,-2.3 1,-0.2 5,-0.4 0.690 111.5 70.8 -56.8 -19.0 -21.5 56.2 -25.0 23 400 A G H X S+ 0 0 3 -4,-1.6 4,-2.4 2,-0.2 5,-0.3 0.999 104.7 35.4 -56.4 -70.9 -17.8 55.5 -25.2 24 401 A G H X S+ 0 0 25 -4,-1.8 4,-1.0 1,-0.2 -2,-0.2 0.869 120.5 51.0 -47.9 -44.5 -18.0 54.2 -28.8 25 402 A S H >X S+ 0 0 3 -4,-2.0 4,-3.4 2,-0.2 3,-0.7 0.977 113.8 39.5 -65.1 -58.9 -20.8 56.7 -29.7 26 403 A A H 3X S+ 0 0 0 -4,-2.3 4,-3.8 2,-0.3 -2,-0.2 0.932 108.8 60.9 -56.8 -49.5 -19.2 60.0 -28.5 27 404 A K H 3< S+ 0 0 108 -4,-2.4 -1,-0.3 -5,-0.4 -2,-0.2 0.830 114.7 39.5 -48.0 -31.7 -15.7 58.9 -29.7 28 405 A Q H << S+ 0 0 90 -4,-1.0 -2,-0.3 -3,-0.7 -1,-0.2 0.955 115.0 50.0 -76.5 -61.7 -17.6 58.9 -33.0 29 406 A A H < S+ 0 0 0 -4,-3.4 -2,-0.2 -5,-0.1 -3,-0.2 0.779 93.2 100.2 -45.7 -36.3 -19.7 62.0 -32.4 30 407 A R S < S- 0 0 68 -4,-3.8 2,-0.8 -5,-0.2 3,-0.1 0.038 81.2-115.8 -55.8 158.2 -16.7 64.1 -31.4 31 408 A D >> - 0 0 26 1,-0.1 4,-1.6 1185,-0.1 3,-1.2 -0.892 27.2-147.7 -89.7 106.3 -14.8 66.6 -33.5 32 409 A K T 34 S+ 0 0 57 -2,-0.8 -1,-0.1 1183,-0.3 3,-0.1 0.789 86.4 69.1 -47.2 -37.1 -11.4 64.8 -33.7 33 410 A N T 34 S- 0 0 160 1,-0.2 -1,-0.2 -3,-0.1 3,-0.1 0.885 125.2 -3.0 -52.2 -48.5 -9.5 68.1 -33.9 34 411 A F T <4 S+ 0 0 48 -3,-1.2 -21,-1.3 1,-0.1 2,-0.5 0.200 111.3 88.3-136.4 17.5 -10.2 69.3 -30.3 35 412 A Q E < -a 13 0A 2 -4,-1.6 2,-0.2 -23,-0.2 -21,-0.2 -0.822 48.4-174.0-130.1 97.7 -12.5 66.8 -28.6 36 413 A A E -a 14 0A 14 -23,-1.1 -21,-3.3 -2,-0.5 2,-0.3 -0.569 14.1-144.6 -87.5 149.5 -11.1 63.8 -26.7 37 414 A I E +a 15 0A 3 -31,-0.6 -21,-0.2 -23,-0.2 -14,-0.1 -0.870 16.9 179.5-120.7 145.5 -13.3 61.1 -25.3 38 415 A M E -a 16 0A 2 -23,-3.7 -21,-2.8 -2,-0.3 2,-0.4 -0.897 20.0-140.0-148.7 122.8 -13.3 58.9 -22.2 39 416 A P E -a 17 0A 15 0, 0.0 2,-0.7 0, 0.0 -21,-0.2 -0.599 9.5-153.7 -70.3 127.3 -15.6 56.2 -20.8 40 417 A I E -a 18 0A 2 -23,-3.5 -21,-1.2 -2,-0.4 2,-0.8 -0.946 22.9-146.0 -94.0 116.8 -16.2 56.2 -17.1 41 418 A R - 0 0 120 -2,-0.7 2,-0.1 -23,-0.2 19,-0.1 -0.745 49.9 -29.2-101.4 108.5 -17.0 52.5 -16.5 42 419 A G S S- 0 0 40 -2,-0.8 2,-0.5 2,-0.0 -23,-0.1 -0.361 105.3 -37.1 85.8-173.6 -19.5 51.7 -13.8 43 420 A K - 0 0 91 -2,-0.1 2,-0.1 -25,-0.1 3,-0.1 -0.758 67.3-134.8 -85.8 131.0 -20.0 53.8 -10.7 44 421 A I - 0 0 14 -2,-0.5 3,-0.1 1,-0.2 -2,-0.0 -0.426 34.7 -79.0 -81.4 161.9 -16.7 55.2 -9.5 45 422 A L - 0 0 58 1,-0.1 2,-0.9 -2,-0.1 -1,-0.2 -0.196 43.1-106.1 -63.3 147.2 -15.8 55.1 -5.8 46 423 A N - 0 0 60 1,-0.2 3,-0.5 -3,-0.1 -1,-0.1 -0.677 41.5-178.9 -70.0 106.0 -17.2 57.6 -3.4 47 424 A T > + 0 0 0 -2,-0.9 3,-2.4 54,-0.4 -1,-0.2 0.575 50.9 102.1 -90.5 -8.6 -14.0 59.7 -3.0 48 425 A W T 3 S+ 0 0 4 1,-0.3 -1,-0.2 53,-0.1 155,-0.1 0.674 96.7 24.9 -52.7 -26.0 -15.4 62.2 -0.5 49 426 A E T 3 S+ 0 0 105 -3,-0.5 2,-0.4 153,-0.1 -1,-0.3 0.087 100.5 106.4-125.8 19.0 -13.7 60.5 2.5 50 427 A V S < S- 0 0 38 -3,-2.4 2,-0.1 4,-0.0 -3,-0.0 -0.861 73.7-112.1-105.7 138.1 -10.8 58.9 0.7 51 428 A S >> - 0 0 72 -2,-0.4 4,-3.7 1,-0.1 3,-0.6 -0.395 22.9-119.7 -68.5 138.6 -7.2 60.2 0.9 52 429 A S H 3> S+ 0 0 38 1,-0.3 4,-0.8 2,-0.2 -1,-0.1 0.814 118.2 51.3 -43.8 -36.0 -5.7 61.7 -2.3 53 430 A D H 34 S+ 0 0 82 2,-0.2 3,-0.3 1,-0.2 -1,-0.3 0.876 113.7 40.8 -73.2 -42.2 -3.1 59.0 -2.0 54 431 A E H X> S+ 0 0 43 -3,-0.6 3,-3.6 1,-0.2 4,-0.7 0.949 104.5 69.6 -67.0 -48.6 -5.6 56.2 -1.6 55 432 A V H 3< S+ 0 0 3 -4,-3.7 3,-0.4 1,-0.3 7,-0.3 0.721 95.0 53.9 -41.5 -34.9 -7.9 57.8 -4.4 56 433 A L T 3< S+ 0 0 56 -4,-0.8 -1,-0.3 -3,-0.3 6,-0.2 0.630 92.8 72.8 -79.5 -13.3 -5.3 56.9 -7.1 57 434 A A T <4 S+ 0 0 86 -3,-3.6 2,-0.9 -4,-0.2 -1,-0.2 0.869 79.5 80.6 -67.6 -38.1 -5.3 53.3 -6.1 58 435 A S S >X S- 0 0 44 -4,-0.7 4,-2.7 -3,-0.4 3,-1.3 -0.640 81.7-146.9 -69.2 105.6 -8.8 52.9 -7.6 59 436 A Q H 3> S+ 0 0 111 -2,-0.9 4,-2.5 1,-0.3 5,-0.2 0.809 91.7 52.0 -49.5 -50.1 -7.8 52.5 -11.3 60 437 A E H 3> S+ 0 0 37 2,-0.2 4,-0.7 1,-0.2 -1,-0.3 0.828 115.8 44.5 -61.8 -28.0 -10.8 54.2 -12.9 61 438 A V H X> S+ 0 0 10 -3,-1.3 3,-1.4 2,-0.2 4,-1.4 0.956 109.5 55.3 -73.6 -54.8 -10.2 57.2 -10.7 62 439 A H H 3X S+ 0 0 57 -4,-2.7 4,-2.2 -7,-0.3 -2,-0.2 0.848 103.7 57.4 -39.1 -46.9 -6.4 57.0 -11.3 63 440 A D H 3X S+ 0 0 8 -4,-2.5 4,-0.5 1,-0.2 -1,-0.3 0.769 99.3 55.8 -65.2 -33.2 -7.1 57.3 -15.1 64 441 A I H XX S+ 0 0 12 -3,-1.4 4,-2.9 -4,-0.7 3,-1.0 0.950 109.5 47.1 -64.6 -47.5 -9.0 60.5 -14.9 65 442 A A H 3X>S+ 0 0 6 -4,-1.4 5,-1.5 1,-0.3 4,-1.4 0.959 110.3 51.8 -56.5 -54.2 -6.1 62.2 -13.2 66 443 A I H 3<5S+ 0 0 68 -4,-2.2 -1,-0.3 3,-0.2 -2,-0.2 0.646 114.5 47.3 -54.4 -16.9 -3.7 60.8 -15.7 67 444 A A H <<5S+ 0 0 5 -3,-1.0 -2,-0.2 -4,-0.5 -1,-0.2 0.906 113.7 39.9 -94.9 -54.5 -6.0 62.2 -18.4 68 445 A I H <5S- 0 0 6 -4,-2.9 13,-3.2 13,-0.1 14,-0.4 0.578 108.9-127.5 -67.0 -9.8 -6.6 65.8 -17.2 69 446 A G T <5 + 0 0 21 -4,-1.4 2,-0.2 -5,-0.3 10,-0.2 0.950 68.3 111.7 57.6 52.9 -2.9 65.7 -16.3 70 447 A V < - 0 0 8 -5,-1.5 -1,-0.2 -6,-0.1 7,-0.1 -0.752 59.4-117.7-137.4-174.2 -3.4 66.8 -12.7 71 448 A D > - 0 0 91 3,-0.4 3,-1.0 -2,-0.2 2,-0.2 -0.995 27.6-103.1-138.8 142.7 -3.1 65.4 -9.2 72 449 A P T 3 S+ 0 0 13 0, 0.0 38,-0.2 0, 0.0 37,-0.1 -0.413 109.8 5.7 -64.3 126.1 -5.5 64.7 -6.2 73 450 A G T 3 S+ 0 0 56 36,-2.9 2,-0.4 1,-0.2 37,-0.1 0.952 104.9 128.0 58.7 49.6 -5.1 67.4 -3.6 74 451 A S < - 0 0 33 -3,-1.0 -3,-0.4 35,-0.6 -1,-0.2 -0.939 51.7-161.8-140.1 115.9 -2.7 69.3 -5.8 75 452 A D + 0 0 149 -2,-0.4 2,-2.1 1,-0.1 3,-0.1 0.541 63.9 113.9 -65.9 -5.6 -3.0 72.9 -6.7 76 453 A D > + 0 0 83 1,-0.2 3,-0.6 -5,-0.1 -5,-0.1 -0.435 24.4 151.8 -78.9 77.6 -0.6 72.1 -9.7 77 454 A L G > + 0 0 44 -2,-2.1 3,-2.2 1,-0.2 -1,-0.2 0.409 43.4 105.4 -78.9 0.3 -2.9 72.7 -12.6 78 455 A S G 3 S+ 0 0 93 1,-0.3 -1,-0.2 -3,-0.1 -8,-0.1 0.802 80.7 42.6 -56.7 -34.6 0.2 73.5 -14.6 79 456 A E G < S+ 0 0 150 -3,-0.6 -1,-0.3 -10,-0.2 -2,-0.1 0.316 80.9 152.2 -95.1 10.2 0.2 70.3 -16.6 80 457 A L < - 0 0 39 -3,-2.2 -11,-0.3 1,-0.2 -10,-0.1 -0.123 33.2-157.8 -44.9 125.5 -3.6 70.4 -17.1 81 458 A R + 0 0 42 -13,-3.2 2,-0.3 1,-0.1 -1,-0.2 0.712 65.0 43.1 -85.4 -21.2 -4.3 68.4 -20.3 82 459 A Y - 0 0 44 -14,-0.4 -69,-0.2 1,-0.1 3,-0.2 -0.928 57.2-148.0-134.4 149.2 -7.6 69.9 -21.3 83 460 A G S S+ 0 0 13 -71,-0.7 2,-0.5 -74,-0.5 -70,-0.2 0.952 92.4 24.1 -74.5 -55.0 -9.5 73.3 -21.4 84 461 A K E -b 13 0A 12 -72,-1.7 -70,-1.2 2,-0.0 2,-0.6 -0.965 66.3-160.2-119.6 124.6 -13.0 72.0 -20.6 85 462 A I E -bc 14 119A 7 33,-3.0 35,-3.0 -2,-0.5 2,-0.5 -0.903 16.6-161.7-102.6 122.1 -13.8 68.7 -18.8 86 463 A C E -bc 15 120A 0 -72,-2.4 -70,-2.3 -2,-0.6 2,-0.9 -0.889 18.1-145.3-117.0 127.3 -17.3 67.5 -19.4 87 464 A I E -bc 16 121A 8 33,-2.8 2,-0.9 -2,-0.5 35,-0.8 -0.758 20.1-170.6 -83.9 104.9 -19.4 65.0 -17.4 88 465 A L E +b 17 0A 6 -72,-4.0 -70,-2.1 -2,-0.9 2,-0.1 -0.775 21.2 161.4-104.6 92.5 -21.4 63.2 -20.0 89 466 A A - 0 0 9 -2,-0.9 6,-0.1 33,-0.5 7,-0.1 -0.396 41.0 -80.7-108.0 176.9 -24.0 61.1 -18.2 90 467 A D - 0 0 30 -2,-0.1 -1,-0.2 1,-0.1 9,-0.1 -0.249 33.3-123.5 -67.3 166.0 -27.3 59.3 -18.7 91 468 A A S S+ 0 0 35 69,-0.2 -1,-0.1 34,-0.1 71,-0.1 0.630 90.5 78.1 -80.9 -17.6 -30.6 61.2 -18.7 92 469 A D S > S- 0 0 49 69,-0.1 4,-1.3 1,-0.0 5,-0.1 -0.063 99.8 -91.7 -84.6-173.3 -31.8 58.9 -16.0 93 470 A S H >> S+ 0 0 15 1,-0.2 4,-2.6 2,-0.2 3,-0.8 0.971 124.8 52.1 -66.3 -57.8 -31.1 58.8 -12.2 94 471 A D H 3> S+ 0 0 28 1,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.783 107.0 61.8 -48.5 -24.9 -28.2 56.5 -12.2 95 472 A G H 3> S+ 0 0 0 2,-0.2 4,-1.3 1,-0.2 -1,-0.3 0.934 108.4 36.5 -66.5 -48.2 -26.9 58.9 -14.8 96 473 A L H X S+ 0 0 5 -4,-1.3 4,-2.9 2,-0.2 3,-0.6 0.957 109.4 47.9 -57.5 -50.7 -22.1 62.6 -12.2 100 477 A T H 3X S+ 0 0 3 -4,-3.3 4,-2.4 1,-0.3 -2,-0.2 0.949 109.9 51.4 -51.7 -52.8 -22.6 63.4 -8.5 101 478 A L H 3X S+ 0 0 12 -4,-3.4 4,-1.1 1,-0.2 -54,-0.4 0.788 112.5 50.8 -53.8 -26.1 -20.0 60.8 -7.6 102 479 A L H X S+ 0 0 5 -4,-2.9 4,-2.5 1,-0.2 3,-0.5 0.924 107.7 58.6 -50.0 -43.5 -18.2 66.1 -8.9 104 481 A A H 3X>S+ 0 0 1 -4,-2.4 4,-1.6 1,-0.3 5,-0.6 0.899 100.7 52.0 -52.9 -48.2 -17.2 64.6 -5.6 105 482 A L H 3X5S+ 0 0 9 -4,-1.1 4,-0.9 -3,-0.3 -1,-0.3 0.839 120.0 39.6 -58.3 -30.8 -13.9 63.4 -7.0 106 483 A F H X + 0 0 16 -4,-4.0 3,-1.2 -38,-0.2 4,-0.8 -0.324 64.8 148.4-145.9 58.9 -9.4 68.8 -7.5 111 488 A P H 3> S+ 0 0 50 0, 0.0 4,-2.6 0, 0.0 3,-0.2 0.915 70.7 69.5 -60.4 -45.4 -11.1 71.9 -6.2 112 489 A A H 3> S+ 0 0 25 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.801 94.3 59.6 -33.9 -42.8 -8.7 74.0 -8.3 113 490 A L H <>>S+ 0 0 14 -3,-1.2 5,-1.9 1,-0.2 4,-0.6 0.965 112.9 30.1 -62.4 -63.7 -10.5 72.6 -11.4 114 491 A V H <5S+ 0 0 1 -4,-0.8 74,-0.7 3,-0.3 -1,-0.2 0.736 115.5 67.0 -69.2 -22.0 -14.1 73.8 -10.8 115 492 A E H <5S+ 0 0 65 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.993 109.6 32.6 -56.5 -66.3 -12.6 76.8 -9.0 116 493 A E H <5S- 0 0 72 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.613 127.7-110.2 -65.1 -11.8 -11.0 78.2 -12.1 117 494 A G T <5S+ 0 0 7 -4,-0.6 -3,-0.3 -5,-0.2 -2,-0.1 0.979 71.8 139.9 80.3 64.6 -14.1 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1409 C E H <5S+ 0 0 167 -4,-2.5 -2,-0.2 3,-0.2 -1,-0.2 0.898 120.6 48.5 -66.2 -41.4 -82.2 19.9 -48.4 1332 1410 C H H <5S+ 0 0 99 -4,-4.1 -2,-0.2 1,-0.2 -3,-0.2 0.880 125.4 25.2 -69.9 -42.4 -84.6 22.7 -48.9 1333 1411 C F H <5S- 0 0 26 -4,-3.2 -1,-0.2 -5,-0.3 -2,-0.2 0.431 103.9-120.3-101.6 -2.9 -82.2 25.2 -50.7 1334 1412 C N T <5 + 0 0 145 -4,-1.1 2,-0.3 -5,-0.3 -3,-0.2 0.985 66.3 132.1 58.0 60.9 -79.8 22.6 -52.1 1335 1413 C I < - 0 0 11 -5,-1.3 -1,-0.2 -6,-0.2 -2,-0.1 -0.978 51.0-110.4-142.0 153.0 -76.7 23.9 -50.3 1336 1414 C D > - 0 0 52 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.009 35.3 -90.4 -85.0-179.9 -74.1 22.0 -48.3 1337 1415 C E H > S+ 0 0 68 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.900 126.1 51.0 -55.6 -44.1 -73.0 21.8 -44.7 1338 1416 C I H > S+ 0 0 100 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.894 111.8 44.2 -57.0 -50.0 -70.5 24.6 -45.2 1339 1417 C Q H > S+ 0 0 18 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.795 109.2 58.3 -72.2 -31.7 -73.1 27.0 -46.8 1340 1418 C A H X S+ 0 0 1 -4,-2.3 4,-2.6 2,-0.2 3,-0.4 0.972 105.2 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1428 C H G < S+ 0 0 46 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.508 81.5 77.0 -78.9 -8.3 -77.4 41.8 -43.2 1351 1429 C L G < S+ 0 0 1 -3,-2.5 -1,-0.2 -4,-0.2 -2,-0.2 0.719 73.3 104.4 -76.8 -16.4 -81.1 41.4 -43.7 1352 1430 C A S <> S- 0 0 8 -3,-0.8 4,-0.7 -4,-0.4 -745,-0.2 -0.276 84.6-119.9 -61.3 149.1 -81.2 45.0 -44.8 1353 1431 C K H > S+ 0 0 66 -746,-0.4 4,-1.7 -747,-0.3 3,-0.4 0.816 110.9 59.8 -63.9 -31.9 -81.6 45.6 -48.6 1354 1432 C L H > S+ 0 0 117 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.950 102.4 49.5 -57.8 -55.0 -78.2 47.5 -48.6 1355 1433 C E H > S+ 0 0 69 -6,-0.3 4,-1.1 1,-0.2 -1,-0.2 0.601 108.6 57.2 -66.3 -13.2 -76.2 44.5 -47.4 1356 1434 C E H >X S+ 0 0 70 -4,-0.7 4,-0.9 -3,-0.4 3,-0.7 0.960 108.3 40.0 -79.1 -60.7 -77.8 42.3 -50.0 1357 1435 C M H >X S+ 0 0 67 -4,-1.7 4,-2.1 1,-0.3 3,-0.6 0.844 113.0 64.3 -53.6 -31.0 -76.9 44.2 -53.2 1358 1436 C E H 3X S+ 0 0 116 -4,-1.8 4,-1.9 -5,-0.3 -1,-0.3 0.915 99.3 46.8 -60.0 -48.1 -73.6 44.6 -51.3 1359 1437 C I H X S+ 0 0 97 -4,-2.1 4,-2.7 1,-0.3 3,-0.6 0.932 107.9 56.4 -44.7 -54.1 -70.9 43.3 -55.9 1362 1440 C E H 3X S+ 0 0 52 -4,-1.9 4,-1.9 1,-0.3 -1,-0.3 0.792 103.8 54.5 -55.4 -29.8 -68.4 41.3 -53.8 1363 1441 C Q H X S+ 0 0 107 -4,-2.7 4,-2.0 1,-0.2 3,-1.1 0.949 114.1 40.6 -38.3 -72.0 -65.3 41.6 -57.5 1366 1444 C L H 3X S+ 0 0 30 -4,-1.9 4,-3.3 1,-0.3 5,-0.3 0.871 107.3 62.8 -49.0 -49.5 -63.9 38.2 -56.6 1367 1445 C S H 3X S+ 0 0 59 -4,-2.4 4,-1.1 1,-0.2 -1,-0.3 0.829 109.6 41.5 -46.4 -41.6 -65.2 36.5 -59.8 1368 1446 C A H X - 0 0 74 -4,-2.1 3,-2.2 -5,-0.1 4,-1.1 -0.855 65.2-160.1-124.5 96.6 -50.3 30.1 -68.8 1380 1458 C P H 3> S+ 0 0 89 0, 0.0 4,-1.7 0, 0.0 3,-0.2 0.730 93.2 51.4 -38.9 -41.2 -46.5 29.7 -68.1 1381 1459 C E H 3> S+ 0 0 105 1,-0.2 4,-1.4 2,-0.2 -5,-0.1 0.675 104.6 54.9 -80.9 -18.6 -45.6 32.8 -70.0 1382 1460 C S H <> S+ 0 0 13 -3,-2.2 4,-1.1 -7,-0.2 -1,-0.2 0.670 106.4 54.8 -84.2 -18.6 -48.0 35.1 -68.3 1383 1461 C L H >X S+ 0 0 18 -4,-1.1 4,-2.6 2,-0.2 3,-0.5 0.947 105.8 48.9 -72.3 -55.3 -46.4 34.0 -65.0 1384 1462 C K H 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