==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ADP-RIBOSYLATION 28-APR-95 1DMA . COMPND 2 MOLECULE: EXOTOXIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR M.LI,F.DYDA,I.BENHAR,I.PASTAN,D.DAVIES . 393 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18529.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 227 57.8 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 . 66 16.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 22 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 68 17.3 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 5 0 1 0 1 1 1 1 1 1 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 2 4 1 0 0 0 2 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 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 1 400 A F 0 0 83 0, 0.0 29,-0.2 0, 0.0 28,-0.1 0.000 360.0 360.0 360.0 -41.4 35.1 64.6 6.5 2 401 A L - 0 0 28 1,-0.2 24,-0.2 3,-0.1 23,-0.1 0.078 360.0-130.7 -96.5 20.8 36.0 61.6 8.8 3 402 A G + 0 0 27 23,-0.1 2,-0.5 22,-0.1 -1,-0.2 -0.246 49.8 2.1 81.8-156.4 33.6 59.0 7.6 4 403 A D S S- 0 0 120 18,-0.1 2,-0.4 -2,-0.0 22,-0.1 -0.692 93.7 -27.2 -90.8 116.5 31.1 56.6 9.1 5 404 A G S S+ 0 0 73 -2,-0.5 -3,-0.1 17,-0.0 -2,-0.0 -0.812 85.0 56.7 113.8-136.5 30.2 56.3 12.9 6 405 A G S S- 0 0 36 -2,-0.4 2,-0.6 1,-0.1 10,-0.0 0.285 75.5 -95.9 -46.0 161.2 31.8 57.0 16.3 7 406 A D - 0 0 137 11,-0.0 -1,-0.1 1,-0.0 2,-0.1 -0.804 38.8-134.7 -93.3 118.4 33.3 60.2 17.6 8 407 A V + 0 0 10 -2,-0.6 2,-0.3 9,-0.1 9,-0.2 -0.386 28.8 173.8 -71.7 140.2 37.0 60.4 17.1 9 408 A S E -A 16 0A 47 7,-0.9 7,-3.2 -2,-0.1 2,-0.6 -0.994 32.0-114.2-150.5 148.8 39.2 61.6 20.0 10 409 A F E +A 15 0A 27 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.750 39.5 168.1 -92.0 120.1 42.9 61.9 20.7 11 410 A S E > -A 14 0A 20 3,-0.9 3,-1.8 -2,-0.6 -2,-0.0 -0.968 47.1-121.2-130.0 147.4 44.2 59.7 23.5 12 411 A T T 3 S+ 0 0 52 -2,-0.3 79,-0.1 1,-0.3 3,-0.1 0.754 118.1 52.5 -55.2 -23.2 47.7 58.7 24.6 13 412 A R T 3 S- 0 0 186 1,-0.4 -1,-0.3 157,-0.1 2,-0.2 0.626 128.8 -64.3 -92.8 -10.5 46.6 55.2 23.9 14 413 A G E < -A 11 0A 23 -3,-1.8 -3,-0.9 154,-0.1 2,-0.5 -0.810 63.4 -59.5 146.6 169.3 45.4 55.8 20.4 15 414 A T E > -A 10 0A 35 -2,-0.2 3,-1.0 -5,-0.2 2,-0.4 -0.730 57.9-125.1 -85.3 124.2 42.9 57.7 18.4 16 415 A Q E 3 S+A 9 0A 54 -7,-3.2 -7,-0.9 -2,-0.5 3,-0.1 -0.580 84.3 5.1 -77.2 127.4 39.5 56.7 19.4 17 416 A N T 3 S+ 0 0 76 -2,-0.4 2,-0.4 1,-0.3 -1,-0.2 0.606 97.4 118.4 79.0 19.1 37.1 55.4 16.8 18 417 A W < + 0 0 22 -3,-1.0 2,-0.3 -9,-0.1 -1,-0.3 -0.913 30.8 161.9-116.3 136.0 39.6 55.5 13.9 19 418 A T > - 0 0 72 -2,-0.4 4,-2.1 -3,-0.1 3,-0.4 -0.946 52.7-105.0-145.7 165.0 40.6 52.4 12.1 20 419 A V H > S+ 0 0 27 -2,-0.3 4,-2.0 1,-0.3 5,-0.2 0.840 121.5 59.3 -65.1 -30.4 42.3 51.8 8.8 21 420 A E H > S+ 0 0 122 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.913 107.0 45.9 -65.1 -35.8 39.0 50.8 7.4 22 421 A R H > S+ 0 0 25 -3,-0.4 4,-2.5 1,-0.2 -2,-0.2 0.871 109.7 55.0 -73.1 -32.0 37.5 54.1 8.4 23 422 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.834 103.7 55.3 -68.6 -34.7 40.5 55.9 6.9 24 423 A L H X S+ 0 0 50 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.919 110.5 45.7 -66.2 -40.2 40.0 54.2 3.6 25 424 A Q H X S+ 0 0 54 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.940 113.0 48.2 -66.3 -50.9 36.4 55.5 3.4 26 425 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.904 112.9 49.7 -55.1 -45.6 37.3 59.0 4.4 27 426 A H H X S+ 0 0 3 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.863 110.8 48.3 -60.9 -47.1 40.1 59.0 1.9 28 427 A R H X S+ 0 0 108 -4,-2.1 4,-3.0 2,-0.2 -1,-0.2 0.908 110.7 51.7 -61.9 -44.7 37.9 57.8 -1.0 29 428 A Q H X S+ 0 0 80 -4,-2.5 4,-0.9 1,-0.2 -2,-0.2 0.953 111.9 45.9 -58.7 -47.4 35.3 60.3 -0.1 30 429 A L H <>S+ 0 0 3 -4,-2.5 5,-2.5 1,-0.2 -1,-0.2 0.825 114.2 48.3 -65.8 -29.4 37.9 63.2 -0.2 31 430 A E H ><5S+ 0 0 49 -4,-1.8 3,-2.7 1,-0.2 -1,-0.2 0.938 104.0 60.1 -74.2 -43.2 39.3 61.9 -3.5 32 431 A E H 3<5S+ 0 0 124 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.748 109.0 46.5 -54.6 -25.0 35.9 61.6 -4.9 33 432 A R T 3<5S- 0 0 36 -4,-0.9 -1,-0.3 -5,-0.2 -2,-0.2 0.072 128.8 -86.7-108.3 21.4 35.6 65.3 -4.3 34 433 A G T < 5S+ 0 0 11 -3,-2.7 67,-2.6 1,-0.3 68,-0.3 0.669 79.4 136.1 89.1 13.9 38.9 66.6 -5.7 35 434 A Y E < -B 100 0B 9 -5,-2.5 2,-0.4 65,-0.2 -1,-0.3 -0.748 31.0-167.8-100.7 141.8 41.3 66.3 -2.7 36 435 A V E -B 99 0B 9 63,-3.2 63,-2.8 -2,-0.3 2,-0.4 -0.978 23.4-118.9-127.5 140.3 44.8 64.9 -3.0 37 436 A F E +B 98 0B 4 -2,-0.4 61,-0.2 61,-0.2 3,-0.1 -0.708 31.5 170.0 -79.3 129.7 47.1 63.9 -0.0 38 437 A V E - 0 0 0 59,-2.2 2,-0.2 -2,-0.4 60,-0.1 0.179 53.2 -51.8-125.1 14.7 50.4 65.8 0.3 39 438 A G E -B 97 0B 0 58,-0.5 58,-3.4 30,-0.1 -1,-0.3 -0.795 50.3 -73.5 145.0 172.9 51.8 64.7 3.7 40 439 A Y E -BC 96 68B 2 28,-3.9 28,-2.4 -2,-0.2 2,-0.4 -0.748 25.2-160.3-105.2 157.5 51.7 64.1 7.4 41 440 A H E -B 95 0B 26 54,-2.1 54,-2.4 -2,-0.3 2,-0.4 -0.996 9.3-153.8-139.6 124.7 51.8 66.5 10.3 42 441 A G E +B 94 0B 7 -2,-0.4 2,-0.3 52,-0.2 52,-0.2 -0.874 27.2 139.8-109.4 137.5 52.9 65.5 13.8 43 442 A T E -B 93 0B 18 50,-2.2 50,-2.5 -2,-0.4 37,-0.1 -0.949 47.8 -73.2-154.1-178.1 51.8 67.2 17.1 44 443 A F E > -B 92 0B 82 -2,-0.3 4,-2.7 48,-0.3 3,-0.4 -0.393 54.8 -95.9 -82.3 161.8 50.7 66.9 20.6 45 444 A L H > S+ 0 0 13 46,-0.6 4,-2.3 1,-0.2 5,-0.1 0.805 119.8 47.9 -48.8 -42.2 47.2 65.7 21.7 46 445 A E H > S+ 0 0 94 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.906 112.9 45.2 -71.4 -43.4 45.7 69.1 22.1 47 446 A A H > S+ 0 0 18 -3,-0.4 4,-2.1 1,-0.2 5,-0.3 0.926 114.0 52.5 -66.4 -41.4 46.9 70.6 18.8 48 447 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.956 107.6 50.7 -55.6 -52.2 45.8 67.4 17.1 49 448 A Q H X S+ 0 0 78 -4,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.915 114.9 42.0 -54.3 -46.9 42.3 67.5 18.6 50 449 A S H <>S+ 0 0 63 -4,-2.0 5,-0.5 2,-0.2 -1,-0.2 0.805 111.3 52.6 -75.8 -31.4 41.6 71.1 17.5 51 450 A I H >X5S+ 0 0 23 -4,-2.1 4,-1.7 3,-0.2 3,-1.0 0.952 111.9 47.6 -67.7 -47.7 43.1 71.0 14.0 52 451 A V H 3<5S+ 0 0 18 -4,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.831 127.6 27.0 -63.1 -30.4 41.1 68.0 13.3 53 452 A F T 3<5S+ 0 0 92 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 -0.279 134.5 27.7-128.0 51.1 37.9 69.8 14.7 54 453 A G T <45S- 0 0 49 -3,-1.0 -3,-0.2 3,-0.0 -2,-0.2 0.210 103.7-123.9-176.8 -21.9 38.6 73.5 14.2 55 454 A G << - 0 0 21 -4,-1.7 2,-0.9 -5,-0.5 -2,-0.1 0.121 39.4 -52.1 83.1 167.4 40.9 73.5 11.2 56 455 A V + 0 0 8 101,-0.3 2,-0.4 104,-0.1 104,-0.1 -0.651 61.3 176.3 -81.0 102.1 44.3 74.9 10.6 57 456 A R 0 0 86 -2,-0.9 -2,-0.0 1,-0.2 97,-0.0 -0.830 360.0 360.0-108.8 145.6 44.3 78.5 11.6 58 457 A A 0 0 78 -2,-0.4 -1,-0.2 96,-0.1 6,-0.0 0.909 360.0 360.0 -88.5 360.0 47.3 80.7 11.5 59 ! 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 60 464 A A > 0 0 101 0, 0.0 3,-1.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 142.7 58.0 86.4 8.6 61 465 A I T 3 + 0 0 84 1,-0.3 72,-0.4 71,-0.1 2,-0.1 0.944 360.0 40.3 -54.8 -49.6 59.5 85.4 5.3 62 466 A W T 3 S+ 0 0 69 70,-0.1 2,-0.5 69,-0.1 -1,-0.3 -0.090 78.5 141.3 -95.4 33.3 59.2 81.7 6.1 63 467 A R < + 0 0 98 -3,-1.4 91,-0.5 -2,-0.1 70,-0.4 -0.637 29.1 109.6 -77.5 125.9 55.8 81.6 7.9 64 468 A G - 0 0 13 -2,-0.5 2,-0.5 89,-0.2 89,-0.2 -0.967 68.5 -83.1-172.1-175.6 53.9 78.5 6.9 65 469 A F E - D 0 152B 15 87,-2.0 87,-2.8 -2,-0.3 2,-0.4 -0.909 43.2-136.4-109.2 127.7 52.5 75.2 8.1 66 470 A Y E + D 0 151B 100 -2,-0.5 2,-0.2 85,-0.2 85,-0.2 -0.737 29.4 164.0 -94.1 135.7 55.0 72.3 8.0 67 471 A I E - 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