==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ADP-RIBOSYLATION 11-DEC-95 1AER . COMPND 2 MOLECULE: EXOTOXIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR M.LI,F.DYDA,I.BENHAR,I.PASTAN,D.R.DAVIES . 400 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18886.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 217 54.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 60 15.0 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 . 1 0.2 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 . 10 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 69 17.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.8 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 5 1 0 0 1 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 . 5 0 1 4 1 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 2 0 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 A 0 0 74 0, 0.0 346,-0.3 0, 0.0 345,-0.0 0.000 360.0 360.0 360.0 153.4 32.0 66.2 7.7 2 400 A F + 0 0 37 161,-0.1 29,-0.1 2,-0.1 28,-0.1 0.380 360.0 76.4-123.0 -7.8 35.4 64.6 6.6 3 401 A L S S- 0 0 27 1,-0.3 24,-0.2 161,-0.1 23,-0.1 0.255 85.7-140.9 -93.0 9.6 35.8 61.8 9.1 4 402 A G - 0 0 23 23,-0.1 2,-0.4 22,-0.1 -1,-0.3 -0.218 43.1 -35.0 66.2-153.5 33.3 59.4 7.5 5 403 A D S S+ 0 0 114 1,-0.1 21,-0.1 18,-0.1 22,-0.1 -0.883 89.1 79.4-116.6 140.2 31.0 57.2 9.7 6 404 A G S S- 0 0 48 -2,-0.4 -1,-0.1 13,-0.0 2,-0.0 0.543 88.7 -68.4 144.3 28.2 31.4 55.6 13.1 7 405 A G S S- 0 0 48 -3,-0.1 2,-0.3 2,-0.0 0, 0.0 -0.187 76.7 -35.9 91.9 171.5 31.1 57.9 16.1 8 406 A D - 0 0 134 1,-0.1 2,-0.2 -2,-0.0 11,-0.1 -0.538 53.6-134.8 -84.7 137.1 33.2 60.7 17.4 9 407 A V + 0 0 5 -2,-0.3 2,-0.3 9,-0.1 9,-0.2 -0.519 23.8 178.3 -82.1 147.4 36.9 60.8 17.2 10 408 A S B -A 17 0A 51 7,-0.9 7,-3.1 -2,-0.2 2,-0.5 -0.986 26.6-124.7-152.0 145.7 39.2 61.8 20.1 11 409 A F + 0 0 25 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.806 40.3 155.2 -96.9 123.8 42.9 62.0 20.6 12 410 A S > - 0 0 41 -2,-0.5 3,-1.7 3,-0.1 -2,-0.0 -0.951 54.9-106.8-141.7 161.4 44.3 60.0 23.6 13 411 A T T 3 S+ 0 0 52 -2,-0.3 3,-0.1 1,-0.3 79,-0.1 0.696 119.1 58.1 -61.4 -24.9 47.7 58.5 24.6 14 412 A R T 3 S- 0 0 90 1,-0.4 -1,-0.3 157,-0.1 2,-0.2 0.560 127.4 -81.0 -81.8 -11.9 46.3 55.0 23.9 15 413 A G < - 0 0 22 -3,-1.7 2,-0.4 154,-0.0 -1,-0.4 -0.474 62.2 -45.2 128.9 162.9 45.5 56.1 20.4 16 414 A T > - 0 0 34 -5,-0.2 3,-1.1 150,-0.2 -5,-0.2 -0.495 63.2-126.3 -66.5 118.1 42.9 58.0 18.4 17 415 A Q B 3 S+A 10 0A 80 -7,-3.1 -7,-0.9 -2,-0.4 3,-0.1 -0.384 82.2 4.9 -73.1 138.1 39.5 56.9 19.5 18 416 A N T 3 S+ 0 0 85 1,-0.2 2,-0.5 -9,-0.2 -1,-0.2 0.605 98.2 120.5 63.5 21.6 37.0 55.6 16.9 19 417 A W < + 0 0 22 -3,-1.1 2,-0.3 -9,-0.1 -1,-0.2 -0.936 33.9 166.2-115.9 132.2 39.5 55.8 14.1 20 418 A T > - 0 0 63 -2,-0.5 4,-1.5 -3,-0.1 5,-0.2 -0.910 50.1-108.0-136.8 168.2 40.4 52.7 12.1 21 419 A V H > S+ 0 0 29 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.868 122.5 53.0 -63.9 -34.6 42.2 51.8 8.9 22 420 A E H > S+ 0 0 140 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.929 109.7 46.3 -68.5 -40.2 38.8 50.9 7.4 23 421 A R H > S+ 0 0 20 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.710 110.3 54.9 -73.3 -19.5 37.3 54.3 8.5 24 422 A L H X S+ 0 0 0 -4,-1.5 4,-2.9 2,-0.2 -1,-0.2 0.886 104.3 54.3 -76.2 -40.7 40.4 56.1 7.0 25 423 A L H X S+ 0 0 29 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.841 109.9 47.8 -62.5 -37.8 39.9 54.4 3.6 26 424 A Q H X S+ 0 0 68 -4,-1.2 4,-2.6 2,-0.2 5,-0.2 0.966 112.6 45.6 -68.8 -57.9 36.3 55.6 3.5 27 425 A A H X S+ 0 0 1 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.898 112.6 54.4 -53.4 -41.0 37.1 59.3 4.4 28 426 A H H X S+ 0 0 8 -4,-2.9 4,-1.9 2,-0.2 -1,-0.2 0.930 109.7 44.5 -57.4 -53.5 40.0 59.1 1.9 29 427 A R H X S+ 0 0 111 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.857 111.1 54.3 -63.2 -35.8 37.8 58.0 -1.0 30 428 A Q H X S+ 0 0 62 -4,-2.6 4,-1.1 1,-0.2 -1,-0.2 0.925 109.7 48.5 -65.9 -39.5 35.2 60.6 -0.0 31 429 A L H <>S+ 0 0 3 -4,-2.3 5,-2.8 -5,-0.2 -2,-0.2 0.833 108.5 53.7 -68.2 -35.1 37.9 63.3 -0.2 32 430 A E H ><5S+ 0 0 98 -4,-1.9 3,-2.1 3,-0.2 -1,-0.2 0.931 105.0 53.0 -66.6 -42.3 39.1 62.1 -3.5 33 431 A E H 3<5S+ 0 0 139 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.804 106.7 53.0 -62.8 -28.4 35.7 62.3 -5.1 34 432 A R T 3<5S- 0 0 38 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.170 127.4-101.6 -89.8 16.3 35.4 65.9 -3.9 35 433 A G T < 5S+ 0 0 13 -3,-2.1 67,-3.0 1,-0.2 68,-0.3 0.637 73.1 140.7 79.1 13.7 38.8 66.6 -5.6 36 434 A Y E < -B 101 0B 5 -5,-2.8 2,-0.4 65,-0.3 -1,-0.2 -0.694 33.3-157.5 -92.0 147.8 41.2 66.6 -2.7 37 435 A V E -B 100 0B 15 63,-3.3 63,-2.5 -2,-0.3 2,-0.4 -0.968 20.3-119.8-124.0 134.7 44.7 65.1 -2.9 38 436 A F E +B 99 0B 8 -2,-0.4 61,-0.2 61,-0.2 3,-0.1 -0.622 33.4 170.4 -71.1 129.3 46.9 63.9 0.1 39 437 A V E - 0 0 0 59,-2.5 2,-0.3 -2,-0.4 60,-0.1 0.450 51.9 -46.3-121.9 -2.9 50.2 65.9 0.3 40 438 A G E -B 98 0B 0 58,-0.8 58,-2.5 30,-0.1 -1,-0.3 -0.937 53.5 -78.4 161.8-178.4 51.8 64.9 3.7 41 439 A Y E -BC 97 69B 1 28,-3.4 28,-2.4 -2,-0.3 2,-0.4 -0.799 24.5-158.6-111.8 154.8 51.7 64.2 7.4 42 440 A H E -B 96 0B 28 54,-2.1 54,-3.1 -2,-0.3 2,-0.4 -0.997 9.7-157.1-133.5 129.7 51.7 66.6 10.3 43 441 A G E +B 95 0B 9 -2,-0.4 2,-0.3 52,-0.2 52,-0.2 -0.950 25.7 146.6-112.4 136.3 52.8 65.4 13.7 44 442 A T E -B 94 0B 12 50,-2.0 50,-2.2 -2,-0.4 2,-0.1 -0.896 46.9 -77.4-156.0 174.7 51.8 67.2 16.9 45 443 A F >> - 0 0 77 -2,-0.3 4,-2.0 48,-0.2 3,-1.8 -0.508 56.2 -94.1 -79.8 158.0 50.9 66.9 20.6 46 444 A L H 3> S+ 0 0 10 46,-0.4 4,-1.8 1,-0.3 5,-0.2 0.783 121.3 46.7 -39.5 -49.9 47.4 65.6 21.7 47 445 A E H 3> S+ 0 0 94 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.717 110.7 50.3 -71.8 -25.6 45.7 69.0 22.1 48 446 A A H <> S+ 0 0 17 -3,-1.8 4,-2.6 2,-0.2 5,-0.3 0.849 108.5 55.8 -80.4 -29.9 47.0 70.5 18.8 49 447 A A H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.932 108.6 44.5 -61.3 -50.4 45.7 67.4 17.0 50 448 A Q H X S+ 0 0 71 -4,-1.8 4,-2.7 1,-0.2 -1,-0.2 0.886 115.7 49.7 -61.8 -44.2 42.1 67.7 18.3 51 449 A S H <>S+ 0 0 67 -4,-1.2 5,-0.6 2,-0.2 -2,-0.2 0.916 112.4 44.7 -62.2 -48.6 42.1 71.4 17.6 52 450 A I H >X5S+ 0 0 17 -4,-2.6 4,-1.4 3,-0.2 3,-0.8 0.927 117.3 45.2 -64.1 -45.2 43.4 71.1 14.0 53 451 A V H 3<5S+ 0 0 22 -4,-2.5 2,-0.3 -5,-0.3 110,-0.2 0.954 125.8 30.0 -66.7 -45.5 41.1 68.3 13.2 54 452 A F T 3<5S+ 0 0 87 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 -0.341 136.1 23.9-110.4 55.7 38.0 69.9 14.8 55 453 A G T <45S- 0 0 71 -3,-0.8 -3,-0.2 -2,-0.3 -2,-0.2 0.211 106.7-116.5 178.6 -31.3 38.7 73.5 14.3 56 454 A G << - 0 0 26 -4,-1.4 2,-0.2 -5,-0.6 -3,-0.1 0.238 35.6 -59.2 92.8 152.0 41.1 73.7 11.4 57 455 A V + 0 0 12 101,-0.3 2,-0.3 -5,-0.2 104,-0.1 -0.475 63.6 174.7 -63.2 133.4 44.7 74.7 10.6 58 456 A R 0 0 74 -2,-0.2 -2,-0.0 1,-0.2 97,-0.0 -0.999 360.0 360.0-147.4 138.5 44.9 78.4 11.5 59 457 A A 0 0 79 -2,-0.3 -1,-0.2 96,-0.1 6,-0.1 0.967 360.0 360.0 -68.6 360.0 47.7 80.9 11.6 60 ! 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 61 464 A A > 0 0 111 0, 0.0 3,-1.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 141.7 58.5 86.5 8.9 62 465 A I T 3 + 0 0 95 1,-0.2 72,-0.4 71,-0.1 2,-0.1 0.937 360.0 44.4 -64.7 -44.6 59.7 85.6 5.4 63 466 A W T 3 S+ 0 0 65 70,-0.1 -1,-0.2 69,-0.1 2,-0.2 -0.057 79.9 141.6 -95.8 34.7 59.4 81.8 6.1 64 467 A R < + 0 0 119 -3,-1.0 70,-0.5 -2,-0.1 91,-0.4 -0.546 26.3 95.6 -80.0 139.0 56.1 81.7 7.8 65 468 A G S S- 0 0 12 -2,-0.2 2,-0.5 89,-0.2 89,-0.2 -0.959 71.4 -65.1 167.9-175.9 53.8 78.8 7.0 66 469 A F E - D 0 153B 17 87,-2.4 87,-2.4 -2,-0.3 2,-0.3 -0.853 43.3-139.6-106.7 129.0 52.6 75.3 8.1 67 470 A Y E + D 0 152B 96 -2,-0.5 2,-0.3 85,-0.2 85,-0.2 -0.675 28.5 157.6 -90.7 136.7 55.0 72.3 8.1 68 471 A I E - D 0 151B 6 83,-2.0 83,-2.4 -2,-0.3 2,-0.4 -0.843 25.8-140.2-145.0 168.2 54.2 68.8 7.0 69 472 A A E -CD 41 150B 4 -28,-2.4 -28,-3.4 -2,-0.3 81,-0.1 -0.991 11.6-150.5-138.6 133.7 56.3 65.9 5.8 70 473 A G S S+ 0 0 18 79,-0.5 -1,-0.1 -2,-0.4 80,-0.1 0.857 88.9 73.6 -68.6 -30.3 55.6 63.4 3.1 71 474 A D S >> S- 0 0 76 78,-0.5 3,-2.1 1,-0.2 4,-1.4 -0.722 76.0-150.4 -87.4 111.3 57.7 60.8 5.0 72 475 A P H 3> S+ 0 0 13 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.836 94.3 63.3 -49.4 -32.7 55.7 59.7 8.0 73 476 A A H 3> S+ 0 0 35 1,-0.2 4,-0.8 2,-0.2 106,-0.2 0.837 100.7 49.5 -64.7 -31.8 59.0 59.1 9.9 74 477 A L H X4 S+ 0 0 6 -3,-2.1 3,-0.6 1,-0.2 4,-0.3 0.931 112.3 47.2 -72.9 -42.1 59.9 62.8 9.8 75 478 A A H >< S+ 0 0 4 -4,-1.4 3,-1.1 1,-0.2 4,-0.4 0.783 102.0 68.6 -67.4 -24.6 56.5 63.9 11.1 76 479 A Y H >< S+ 0 0 20 -4,-1.8 3,-1.1 -5,-0.3 -1,-0.2 0.834 87.7 62.7 -65.2 -34.8 56.7 61.3 13.8 77 480 A G T << S+ 0 0 42 -4,-0.8 -1,-0.3 -3,-0.6 -2,-0.2 0.650 106.5 45.9 -65.0 -18.4 59.5 63.0 15.7 78 481 A Y T < S+ 0 0 104 -3,-1.1 2,-1.8 -4,-0.3 -1,-0.3 0.486 85.5 99.9 -99.5 -7.8 57.2 65.9 16.3 79 482 A A S < S+ 0 0 4 -3,-1.1 14,-2.8 -4,-0.4 2,-0.3 -0.390 76.1 54.0 -79.6 64.5 54.3 63.8 17.4 80 483 A Q B S-I 92 0C 40 -2,-1.8 2,-0.2 12,-0.3 12,-0.2 -0.931 103.2 -65.2-175.6 170.9 54.7 64.2 21.2 81 484 A D - 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