==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 28-SEP-04 1XK9 . COMPND 2 MOLECULE: EXOTOXIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR S.P.YATES,P.J.TAYLOR,R.JOERGENSEN,D.FERRRARIS,J.ZHANG, . 404 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20059.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 231 57.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 63 15.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 20 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 16.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.5 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 3 0 0 1 2 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 0 1 3 2 0 0 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 . 0 0 1 1 0 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 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 1 399 A E 0 0 130 0, 0.0 3,-0.5 0, 0.0 53,-0.1 0.000 360.0 360.0 360.0 104.9 21.6 21.7 40.1 2 400 A F + 0 0 48 1,-0.2 29,-0.2 166,-0.1 28,-0.1 0.070 360.0 96.3 -94.5 23.8 19.8 18.4 39.2 3 401 A L S S- 0 0 18 1,-0.3 24,-0.2 27,-0.1 -1,-0.2 0.363 79.3-139.5 -94.4 6.3 22.5 16.2 40.6 4 402 A G - 0 0 12 -3,-0.5 -1,-0.3 22,-0.2 2,-0.3 -0.322 39.3 -50.6 69.6-156.1 21.0 15.7 44.0 5 403 A D S S+ 0 0 50 18,-0.1 2,-0.3 -3,-0.1 21,-0.1 -0.806 81.6 84.3-123.7 164.0 23.2 15.7 47.0 6 404 A G S S- 0 0 61 -2,-0.3 3,-0.1 316,-0.1 13,-0.1 -0.871 84.3 -39.5 139.7-160.9 26.4 14.1 48.2 7 405 A G S S- 0 0 32 -2,-0.3 2,-0.1 1,-0.2 0, 0.0 -0.073 85.1 -49.2 -84.6-168.6 29.8 15.5 47.3 8 406 A D - 0 0 145 1,-0.1 2,-0.5 11,-0.0 -1,-0.2 -0.351 57.0-130.5 -60.6 130.1 31.2 17.0 44.1 9 407 A V + 0 0 10 -3,-0.1 2,-0.4 -2,-0.1 9,-0.2 -0.734 32.4 173.9 -88.2 128.4 30.6 14.8 41.0 10 408 A S B -A 17 0A 56 7,-1.1 7,-3.3 -2,-0.5 2,-0.2 -0.994 26.7-134.0-140.7 132.6 33.6 14.1 38.9 11 409 A F + 0 0 17 -2,-0.4 2,-0.3 5,-0.2 5,-0.1 -0.594 38.8 151.7 -82.7 144.4 34.1 11.8 35.9 12 410 A S > - 0 0 30 -2,-0.2 3,-1.8 86,-0.1 -2,-0.0 -0.982 59.3-104.9-166.4 158.9 37.2 9.6 35.9 13 411 A T T 3 S+ 0 0 18 -2,-0.3 3,-0.1 1,-0.3 84,-0.1 0.742 118.7 60.7 -61.8 -22.4 38.6 6.4 34.6 14 412 A R T 3 S- 0 0 204 1,-0.3 -1,-0.3 162,-0.1 2,-0.1 0.476 126.7 -79.6 -82.8 -4.7 38.2 5.0 38.2 15 413 A G < - 0 0 19 -3,-1.8 2,-0.5 83,-0.1 -1,-0.3 -0.334 63.7 -51.4 120.9 156.0 34.4 5.6 38.0 16 414 A T > - 0 0 33 -5,-0.1 3,-1.1 155,-0.1 -5,-0.2 -0.493 65.1-124.7 -67.0 115.3 32.2 8.6 38.4 17 415 A Q B 3 S+A 10 0A 84 -7,-3.3 -7,-1.1 -2,-0.5 3,-0.1 -0.372 83.8 3.6 -68.0 135.0 33.1 10.2 41.7 18 416 A N T 3 S+ 0 0 90 1,-0.2 2,-0.5 -9,-0.2 -1,-0.2 0.791 99.4 124.5 60.9 32.8 30.4 10.7 44.4 19 417 A W < + 0 0 23 -3,-1.1 2,-0.3 -9,-0.1 -1,-0.2 -0.972 29.2 164.4-126.4 117.6 27.8 9.0 42.2 20 418 A T > - 0 0 68 -2,-0.5 4,-2.2 -3,-0.1 3,-0.4 -0.867 51.6-109.0-125.2 161.2 25.8 6.0 43.5 21 419 A V H > S+ 0 0 22 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.826 120.6 57.7 -59.8 -28.6 22.7 4.5 42.2 22 420 A E H > S+ 0 0 56 2,-0.2 4,-1.4 1,-0.2 302,-0.4 0.883 106.0 46.4 -69.2 -39.0 21.0 6.0 45.3 23 421 A R H > S+ 0 0 16 -3,-0.4 4,-2.5 2,-0.2 -2,-0.2 0.870 109.2 55.9 -70.1 -35.4 22.0 9.5 44.4 24 422 A L H X S+ 0 0 0 -4,-2.2 4,-3.2 1,-0.2 -2,-0.2 0.935 105.0 53.7 -59.2 -46.4 20.9 8.9 40.8 25 423 A L H X S+ 0 0 28 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.835 108.6 47.5 -58.2 -37.4 17.5 8.0 42.2 26 424 A Q H X S+ 0 0 3 -4,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.934 114.5 47.2 -68.1 -46.7 17.2 11.2 44.1 27 425 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 -24,-0.2 -2,-0.2 0.883 111.6 51.2 -59.5 -42.7 18.3 13.1 41.0 28 426 A H H X S+ 0 0 11 -4,-3.2 4,-2.5 2,-0.2 5,-0.2 0.925 109.5 49.1 -63.4 -46.0 15.8 11.2 38.8 29 427 A R H X S+ 0 0 61 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.898 111.0 50.8 -62.5 -40.2 12.9 11.9 41.2 30 428 A Q H X S+ 0 0 41 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.930 110.7 48.6 -62.7 -45.8 13.8 15.6 41.2 31 429 A L H <>S+ 0 0 0 -4,-2.4 5,-2.7 2,-0.2 3,-0.4 0.937 111.3 49.1 -59.2 -49.0 13.9 15.8 37.4 32 430 A E H ><5S+ 0 0 88 -4,-2.5 3,-1.7 1,-0.3 -1,-0.2 0.909 109.6 52.8 -58.0 -43.1 10.5 14.0 37.0 33 431 A E H 3<5S+ 0 0 141 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.811 106.0 54.2 -62.2 -31.0 9.0 16.4 39.6 34 432 A R T 3<5S- 0 0 174 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.357 129.0 -97.6 -85.4 5.8 10.3 19.3 37.5 35 433 A G T < 5S+ 0 0 25 -3,-1.7 72,-3.1 1,-0.3 2,-0.3 0.662 79.9 135.6 89.1 17.5 8.6 17.9 34.4 36 434 A Y E < -B 106 0B 47 -5,-2.7 2,-0.4 70,-0.3 -1,-0.3 -0.712 35.1-159.9 -99.5 152.1 11.5 16.1 32.9 37 435 A V E -B 105 0B 16 68,-2.4 68,-2.1 -2,-0.3 2,-0.2 -0.994 22.3-112.4-135.8 139.5 11.5 12.6 31.4 38 436 A F E +B 104 0B 2 -2,-0.4 66,-0.2 66,-0.2 3,-0.1 -0.452 32.5 170.8 -68.3 131.1 14.2 10.1 30.6 39 437 A V E - 0 0 0 64,-2.8 2,-0.2 1,-0.4 65,-0.1 0.403 53.5 -63.2-122.5 -0.1 14.8 9.5 26.9 40 438 A G E -B 103 0B 0 63,-0.8 63,-3.0 158,-0.1 -1,-0.4 -0.817 52.7 -63.7 145.0 174.6 18.0 7.4 26.9 41 439 A Y E -BC 102 74B 2 33,-3.1 33,-2.1 -2,-0.2 2,-0.4 -0.676 29.8-160.0 -98.8 151.6 21.7 6.9 27.5 42 440 A H E -B 101 0B 10 59,-2.2 59,-2.6 -2,-0.3 2,-0.4 -0.990 5.4-159.1-133.7 122.5 24.6 8.8 26.0 43 441 A G E +B 100 0B 0 -2,-0.4 2,-0.3 57,-0.2 57,-0.2 -0.852 28.9 139.4-101.6 136.7 28.1 7.3 26.0 44 442 A T E -B 99 0B 9 55,-1.9 55,-2.1 -2,-0.4 2,-0.1 -0.914 52.6 -68.0-158.5-178.2 31.1 9.6 25.5 45 443 A F >> - 0 0 80 -2,-0.3 4,-1.8 53,-0.2 3,-0.8 -0.499 54.4-100.9 -82.0 157.8 34.6 10.4 26.8 46 444 A L H 3> S+ 0 0 10 51,-0.4 4,-2.5 1,-0.2 3,-0.3 0.844 118.3 47.2 -40.9 -57.4 35.1 11.7 30.3 47 445 A E H 3> S+ 0 0 95 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.813 111.5 51.1 -61.2 -32.6 35.7 15.4 29.5 48 446 A A H <> S+ 0 0 18 -3,-0.8 4,-2.4 2,-0.2 -1,-0.2 0.817 109.3 52.2 -74.5 -28.6 32.6 15.5 27.2 49 447 A A H X S+ 0 0 0 -4,-1.8 4,-2.9 -3,-0.3 5,-0.3 0.953 110.3 47.9 -68.4 -49.1 30.6 13.9 30.0 50 448 A Q H X S+ 0 0 72 -4,-2.5 4,-2.5 1,-0.2 5,-0.5 0.945 114.2 46.2 -53.7 -53.1 31.8 16.6 32.4 51 449 A S H X>S+ 0 0 47 -4,-2.3 4,-2.3 1,-0.2 5,-1.2 0.909 114.3 48.3 -56.8 -47.6 31.0 19.4 29.9 52 450 A I H <5S+ 0 0 16 -4,-2.4 4,-0.5 3,-0.2 116,-0.4 0.910 114.5 44.0 -62.1 -47.1 27.6 17.9 29.2 53 451 A V H <5S+ 0 0 21 -4,-2.9 115,-0.2 -5,-0.2 -2,-0.2 0.937 128.3 24.4 -67.9 -47.8 26.5 17.4 32.8 54 452 A F H <5S+ 0 0 107 -4,-2.5 -2,-0.2 -5,-0.3 -3,-0.2 0.737 134.9 31.5 -93.3 -23.3 27.7 20.7 34.2 55 453 A G T <5S- 0 0 47 -4,-2.3 -3,-0.2 -5,-0.5 -2,-0.1 0.738 106.1-125.3-102.0 -30.1 27.7 23.0 31.2 56 454 A G < - 0 0 24 -5,-1.2 2,-0.2 -4,-0.5 -1,-0.1 -0.257 41.6 -48.8 103.2 164.2 24.8 21.4 29.3 57 455 A V - 0 0 7 106,-0.4 2,-0.3 109,-0.3 109,-0.0 -0.496 59.4-180.0 -70.7 139.9 24.7 20.0 25.7 58 456 A R - 0 0 144 -2,-0.2 -2,-0.1 105,-0.0 102,-0.0 -0.927 23.8-136.9-147.7 117.2 26.1 22.4 23.1 59 457 A A - 0 0 37 -2,-0.3 12,-0.0 1,-0.1 0, 0.0 -0.321 20.5-175.8 -64.5 155.7 26.4 21.8 19.4 60 458 A R - 0 0 179 1,-0.3 2,-0.3 2,-0.1 -1,-0.1 0.708 43.4 -47.3-122.4 -49.7 29.8 23.0 18.0 61 459 A S + 0 0 99 1,-0.1 -1,-0.3 2,-0.0 0, 0.0 -0.950 66.4 108.5-168.1-171.4 30.0 22.7 14.2 62 460 A Q + 0 0 90 -2,-0.3 -1,-0.1 7,-0.0 7,-0.1 0.934 25.0 159.5 83.5 87.1 29.5 20.9 10.8 63 461 A D + 0 0 117 6,-0.0 2,-0.8 4,-0.0 6,-0.1 0.676 48.2 94.6-105.1 -28.3 26.6 22.3 8.7 64 462 A L S S- 0 0 140 2,-0.0 3,-0.1 3,-0.0 0, 0.0 -0.583 116.7 -46.3 -68.1 109.8 27.6 21.1 5.2 65 463 A D S S+ 0 0 103 -2,-0.8 4,-0.1 1,-0.2 0, 0.0 -0.351 79.5 140.6 59.7-135.4 25.4 18.0 5.3 66 464 A A > + 0 0 27 2,-0.1 3,-2.7 1,-0.1 -1,-0.2 0.940 36.3 174.3 56.4 42.9 25.9 16.2 8.5 67 465 A I T 3 S+ 0 0 48 1,-0.3 72,-0.4 71,-0.1 -2,-0.1 0.862 72.2 47.2 -50.5 -39.6 22.3 16.0 7.6 68 466 A W T 3 S+ 0 0 58 70,-0.2 -1,-0.3 69,-0.1 -2,-0.1 0.041 83.7 145.6 -91.3 24.9 21.8 13.7 10.6 69 467 A R < + 0 0 58 -3,-2.7 70,-0.5 -4,-0.1 91,-0.3 -0.398 26.5 94.6 -66.5 141.4 23.8 15.9 12.8 70 468 A G S S- 0 0 11 89,-0.2 2,-0.6 68,-0.1 89,-0.2 -0.973 79.7 -51.7 167.8-165.4 22.5 15.9 16.4 71 469 A F E - D 0 158B 10 87,-2.7 87,-2.7 -2,-0.3 2,-0.5 -0.900 51.0-146.6-105.1 114.1 22.9 14.3 19.8 72 470 A Y E + D 0 157B 58 -2,-0.6 2,-0.2 85,-0.2 -29,-0.2 -0.698 28.6 155.8 -89.5 125.3 22.9 10.5 19.6 73 471 A I E - D 0 156B 0 83,-3.1 83,-2.9 -2,-0.5 2,-0.3 -0.778 24.3-143.3-133.8 177.6 21.5 8.5 22.5 74 472 A A E -CD 41 155B 0 -33,-2.1 -33,-3.1 -2,-0.2 81,-0.2 -0.976 19.7-144.4-152.9 135.7 20.0 5.1 23.1 75 473 A G S S+ 0 0 22 79,-0.5 -1,-0.1 -2,-0.3 -35,-0.1 0.893 97.7 66.3 -60.5 -37.8 17.2 3.5 25.1 76 474 A D S >> S- 0 0 74 78,-0.5 3,-1.6 1,-0.1 4,-1.2 -0.759 76.8-152.6 -89.0 113.3 19.5 0.5 25.5 77 475 A P H 3> S+ 0 0 8 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.722 90.8 69.7 -57.5 -20.7 22.6 1.4 27.5 78 476 A A H 3> S+ 0 0 27 2,-0.2 4,-0.9 1,-0.2 106,-0.3 0.819 99.7 46.6 -67.7 -32.0 24.6 -1.4 25.7 79 477 A L H X4 S+ 0 0 5 -3,-1.6 3,-0.7 2,-0.2 4,-0.4 0.954 115.1 44.5 -74.0 -50.2 24.5 0.6 22.4 80 478 A A H >< S+ 0 0 0 -4,-1.2 3,-1.4 1,-0.2 4,-0.4 0.829 105.4 65.1 -62.4 -32.4 25.5 3.9 24.1 81 479 A Y H >< S+ 0 0 17 -4,-2.2 3,-1.8 1,-0.3 -1,-0.2 0.863 88.2 65.8 -60.1 -38.5 28.2 2.1 26.1 82 480 A G T << S+ 0 0 42 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.757 105.6 46.4 -56.6 -22.1 30.1 1.2 22.9 83 481 A Y T < S+ 0 0 66 -3,-1.4 2,-2.1 -4,-0.4 -1,-0.3 0.495 81.7 102.0 -98.5 -6.8 30.7 5.0 22.6 84 482 A A S < S+ 0 0 4 -3,-1.8 14,-3.2 -4,-0.4 2,-0.3 -0.452 71.7 67.9 -80.5 71.4 31.7 5.7 26.2 85 483 A Q B S-I 97 0C 39 -2,-2.1 12,-0.2 12,-0.3 -40,-0.2 -0.969 94.7 -66.8-172.7 165.1 35.5 5.9 25.6 86 484 A D - 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