==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN TRANSPORT 16-APR-10 3ML3 . COMPND 2 MOLECULE: OUTER MEMBRANE PROTEIN ICSA AUTOTRANSPORTER; . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI; . AUTHOR D.DIEZMANN,K.KUHNEL . 156 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7334.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 104 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 30.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 12.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.3 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 0.6 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 . 19 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 5.1 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+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 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 RESIDUES PER ALPHA HELIX . 0 2 5 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 1 0 1 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 1 585 A P 0 0 85 0, 0.0 30,-0.1 0, 0.0 57,-0.0 0.000 360.0 360.0 360.0 162.6 39.9 53.8 1.9 2 586 A R + 0 0 85 28,-0.1 2,-0.2 3,-0.0 0, 0.0 -0.198 360.0 45.3 -66.8 162.8 37.3 55.4 -0.4 3 587 A G S S- 0 0 50 25,-0.1 27,-0.2 27,-0.0 2,-0.1 -0.626 98.5 -12.0 100.6-162.9 34.2 53.4 -1.4 4 588 A S E -a 30 0A 57 25,-2.2 27,-1.9 -2,-0.2 2,-0.4 -0.413 50.8-155.5 -81.1 152.9 31.8 51.3 0.7 5 589 A H E -a 31 0A 90 25,-0.2 2,-0.6 -2,-0.1 27,-0.2 -0.993 3.9-160.8-130.0 123.2 32.3 50.2 4.3 6 590 A M E +a 32 0A 45 25,-2.9 27,-2.6 -2,-0.4 30,-0.2 -0.917 26.2 152.8-110.0 118.4 30.6 47.2 5.7 7 591 A S + 0 0 71 -2,-0.6 -1,-0.1 25,-0.2 25,-0.1 0.508 58.5 70.7-114.6 -18.8 30.3 46.8 9.5 8 592 A G S S- 0 0 39 28,-0.1 29,-2.4 1,-0.1 2,-0.5 0.087 90.8 -91.2 -78.6-160.6 27.3 44.7 9.7 9 593 A T E -b 37 0A 82 27,-0.2 2,-0.4 29,-0.1 29,-0.2 -0.980 36.7-169.8-107.8 129.6 26.5 41.2 8.8 10 594 A V E -b 38 0A 43 27,-2.5 29,-2.8 -2,-0.5 2,-0.5 -0.986 8.5-152.3-116.1 134.1 25.2 40.5 5.3 11 595 A L E -b 39 0A 103 -2,-0.4 2,-0.5 27,-0.2 29,-0.2 -0.924 2.9-156.2-103.3 129.4 23.8 37.1 4.4 12 596 A I + 0 0 7 27,-2.7 30,-0.4 -2,-0.5 37,-0.1 -0.923 29.1 151.2-104.9 124.2 24.1 36.0 0.7 13 597 A N + 0 0 73 -2,-0.5 2,-0.1 28,-0.1 27,-0.0 -0.312 7.2 162.4-158.6 61.0 21.4 33.4 -0.1 14 598 A N - 0 0 59 8,-0.3 2,-0.4 32,-0.1 3,-0.1 -0.474 38.4-114.9 -76.6 156.6 20.2 33.2 -3.7 15 599 A I - 0 0 104 -2,-0.1 7,-0.5 1,-0.1 5,-0.1 -0.782 38.6 -84.4-100.4 139.7 18.3 30.1 -4.9 16 600 A N - 0 0 42 -2,-0.4 -1,-0.1 3,-0.2 32,-0.0 -0.074 39.5-143.3 -36.3 124.6 19.6 27.6 -7.5 17 601 A A S S- 0 0 62 3,-2.2 -1,-0.1 -3,-0.1 -2,-0.0 -0.563 84.6 -46.4-132.4 70.0 18.6 29.1 -10.9 18 602 A P S S- 0 0 129 0, 0.0 -2,-0.1 0, 0.0 -1,-0.0 -0.996 136.1 -3.9 -98.1 -11.2 18.1 26.2 -11.8 19 603 A F S S+ 0 0 64 1,-0.3 -3,-0.2 -4,-0.1 0, 0.0 0.672 127.6 34.6-111.8 -28.8 21.2 24.3 -10.6 20 604 A L S S- 0 0 103 -5,-0.1 -3,-2.2 26,-0.0 -1,-0.3 -0.982 85.6-105.1-132.6 142.5 23.5 27.1 -9.1 21 605 A P - 0 0 8 0, 0.0 -5,-0.2 0, 0.0 3,-0.1 -0.339 39.2-108.3 -62.2 142.0 22.7 30.3 -7.2 22 606 A D - 0 0 97 -7,-0.5 28,-0.3 1,-0.1 -8,-0.3 -0.510 41.0-109.8 -60.8 137.9 23.0 33.6 -9.1 23 607 A P - 0 0 61 0, 0.0 2,-0.6 0, 0.0 28,-0.2 -0.388 22.7-126.5 -62.8 148.0 26.1 35.5 -7.9 24 608 A V E -i 51 0B 38 26,-2.9 28,-2.9 -3,-0.1 2,-0.5 -0.924 29.6-160.4 -95.0 121.2 25.4 38.7 -5.9 25 609 A I E -i 52 0B 104 -2,-0.6 2,-0.4 26,-0.2 28,-0.2 -0.897 10.9-172.8-109.2 133.0 27.4 41.4 -7.6 26 610 A V E -i 53 0B 41 26,-3.1 28,-3.2 -2,-0.5 2,-0.1 -0.991 16.1-139.9-123.5 128.4 28.3 44.7 -5.8 27 611 A T E +i 54 0B 110 -2,-0.4 28,-0.2 26,-0.2 2,-0.0 -0.440 58.7 23.2 -85.6 160.3 30.0 47.6 -7.7 28 612 A G S S- 0 0 35 26,-1.3 2,-0.2 -2,-0.1 -2,-0.1 -0.225 98.4 -40.3 86.3-174.3 32.8 49.8 -6.4 29 613 A N - 0 0 60 26,-0.2 -25,-2.2 24,-0.1 2,-0.4 -0.583 54.3-154.0 -90.1 149.3 35.4 49.3 -3.8 30 614 A M E -ac 4 57A 10 26,-2.5 28,-2.7 -2,-0.2 2,-0.5 -0.989 12.3-165.7-127.9 138.3 34.6 47.6 -0.4 31 615 A T E -ac 5 58A 2 -27,-1.9 -25,-2.9 -2,-0.4 2,-0.8 -0.993 13.2-152.4-116.7 121.2 36.2 47.8 3.0 32 616 A L E -ac 6 59A 0 26,-2.4 28,-2.8 -2,-0.5 30,-0.8 -0.854 21.2-144.7 -92.0 109.1 35.1 45.0 5.4 33 617 A E > - 0 0 41 -27,-2.6 3,-2.1 -2,-0.8 30,-0.2 -0.154 27.4 -95.2 -72.9 167.4 35.4 46.5 8.9 34 618 A K T 3 S+ 0 0 135 1,-0.3 -1,-0.1 26,-0.2 -27,-0.1 0.828 126.3 42.0 -54.8 -38.8 36.6 44.6 12.0 35 619 A N T 3 S+ 0 0 128 27,-0.1 -1,-0.3 -29,-0.0 2,-0.1 0.353 93.9 119.6 -92.1 9.2 33.0 43.7 13.1 36 620 A G < - 0 0 0 -3,-2.1 27,-2.6 -30,-0.2 2,-0.4 -0.444 41.5-171.7 -75.0 144.5 32.0 43.0 9.5 37 621 A H E -bd 9 63A 65 -29,-2.4 -27,-2.5 25,-0.2 2,-0.6 -0.981 12.3-170.3-137.6 124.5 30.7 39.5 8.4 38 622 A V E -bd 10 64A 2 25,-2.7 27,-3.0 -2,-0.4 2,-0.6 -0.962 19.2-171.3-112.1 110.6 30.0 38.4 4.9 39 623 A I E +bd 11 65A 37 -29,-2.8 -27,-2.7 -2,-0.6 27,-0.2 -0.911 23.3 164.8-115.6 116.0 28.2 35.1 5.2 40 624 A L + 0 0 2 25,-2.9 2,-1.4 -2,-0.6 3,-0.2 0.613 59.1 85.4-100.8 -18.3 27.5 32.9 2.2 41 625 A N + 0 0 32 24,-0.6 -1,-0.1 1,-0.2 3,-0.1 -0.593 46.2 125.7 -90.4 80.4 26.7 29.6 4.0 42 626 A N S S+ 0 0 57 -2,-1.4 2,-0.2 -30,-0.4 -1,-0.2 0.344 71.5 29.0-115.4 3.5 23.0 30.1 4.7 43 627 A S > - 0 0 29 -3,-0.2 3,-1.3 3,-0.1 -1,-0.3 -0.749 56.5-153.7-169.5 110.7 21.5 26.9 3.2 44 628 A S G > S+ 0 0 93 1,-0.3 3,-0.7 -2,-0.2 -1,-0.1 0.779 100.1 58.7 -61.2 -26.8 23.1 23.5 2.7 45 629 A S G 3 S+ 0 0 89 1,-0.2 -1,-0.3 -29,-0.0 -29,-0.1 0.691 108.9 45.5 -75.5 -18.5 20.8 22.8 -0.3 46 630 A N G < S+ 0 0 15 -3,-1.3 -1,-0.2 -31,-0.1 -4,-0.2 -0.354 73.5 154.9-122.6 51.9 22.1 25.9 -2.1 47 631 A V < + 0 0 6 -3,-0.7 30,-0.1 1,-0.2 21,-0.1 -0.496 49.3 69.9 -67.1 146.6 25.9 25.7 -1.6 48 632 A G + 0 0 10 19,-0.3 -1,-0.2 1,-0.2 30,-0.2 0.671 60.4 160.2 109.6 24.2 27.7 27.5 -4.4 49 633 A Q - 0 0 1 -3,-0.2 30,-2.2 -9,-0.2 2,-0.4 -0.421 22.1-157.8 -66.9 150.5 26.9 31.2 -3.5 50 634 A T E - j 0 79B 26 -28,-0.3 -26,-2.9 28,-0.2 2,-0.5 -0.976 10.9-162.7-135.7 125.7 29.2 33.8 -5.0 51 635 A Y E -ij 24 80B 8 28,-2.1 30,-3.0 -2,-0.4 2,-0.5 -0.931 15.1-166.2-100.4 127.0 29.9 37.3 -3.8 52 636 A V E -ij 25 81B 6 -28,-2.9 -26,-3.1 -2,-0.5 2,-0.7 -0.971 9.1-164.8-118.8 122.1 31.5 39.5 -6.5 53 637 A Q E -ij 26 82B 0 28,-2.8 30,-3.2 -2,-0.5 2,-1.9 -0.929 10.6-153.5-103.9 114.3 33.0 42.9 -5.7 54 638 A K E S+i 27 0B 101 -28,-3.2 -26,-1.3 -2,-0.7 2,-0.3 -0.470 76.1 24.8 -85.8 65.5 33.6 44.9 -8.9 55 639 A G S S- 0 0 13 -2,-1.9 29,-2.3 -28,-0.2 -26,-0.2 -0.957 106.2 -34.1 171.2-161.8 36.4 46.8 -7.4 56 640 A N - 0 0 74 -2,-0.3 -26,-2.5 28,-0.2 2,-0.4 -0.416 45.9-143.6 -85.5 163.1 39.1 46.5 -4.7 57 641 A W E -ce 30 86A 2 28,-2.7 30,-2.4 -28,-0.2 2,-0.5 -0.990 13.6-174.7-133.2 119.5 38.7 44.8 -1.3 58 642 A H E -ce 31 87A 53 -28,-2.7 -26,-2.4 -2,-0.4 2,-0.4 -0.973 11.0-155.3-117.7 124.4 40.3 46.1 1.9 59 643 A G E -ce 32 88A 2 28,-2.5 30,-1.7 -2,-0.5 31,-0.2 -0.823 18.5-178.5-100.4 138.2 40.0 44.0 5.1 60 644 A K E S- e 0 89A 99 -28,-2.8 -26,-0.2 -2,-0.4 30,-0.2 -0.021 77.3 -68.5-116.3 27.2 40.2 45.4 8.6 61 645 A G E S+ 0 0 10 28,-2.9 29,-0.2 1,-0.2 -28,-0.1 0.588 90.0 141.2 96.4 13.0 39.8 42.1 10.3 62 646 A G E - 0 0 0 -30,-0.8 29,-2.8 27,-0.4 2,-0.4 -0.128 48.3-108.1 -70.2 179.8 36.2 41.2 9.4 63 647 A I E -de 37 91A 29 -27,-2.6 -25,-2.7 27,-0.2 2,-0.5 -0.955 16.0-159.1-124.1 133.7 35.1 37.7 8.5 64 648 A L E -de 38 92A 0 27,-3.0 29,-2.6 -2,-0.4 2,-0.5 -0.951 17.6-159.6-101.1 122.0 34.1 35.9 5.3 65 649 A S E +de 39 93A 22 -27,-3.0 -25,-2.9 -2,-0.5 -24,-0.6 -0.924 14.3 178.1-108.8 122.0 32.1 32.7 6.0 66 650 A L E - e 0 94A 0 27,-3.0 29,-2.5 -2,-0.5 2,-0.3 -0.898 18.7-147.5-120.1 148.7 31.9 30.1 3.3 67 651 A G E + e 0 95A 0 -2,-0.3 11,-3.0 27,-0.2 2,-0.3 -0.889 20.1 176.9-109.5 150.9 30.3 26.7 3.0 68 652 A A E -Fe 77 96A 0 27,-2.0 29,-2.9 -2,-0.3 2,-1.5 -0.991 39.6-127.8-149.9 141.1 31.8 23.9 0.9 69 653 A V - 0 0 51 7,-3.0 7,-0.4 -2,-0.3 2,-0.3 -0.738 50.0-140.7 -82.2 86.4 31.0 20.2 0.1 70 654 A L + 0 0 0 -2,-1.5 31,-2.5 29,-0.2 2,-0.1 -0.371 54.6 104.5 -72.3 119.8 34.5 19.4 1.1 71 655 A G S S- 0 0 14 1,-0.5 31,-0.6 -2,-0.3 -1,-0.1 -0.160 72.7 -25.2-147.6-115.7 36.2 16.7 -1.1 72 656 A N S > S- 0 0 63 29,-0.2 3,-2.2 -2,-0.1 -1,-0.5 -0.192 87.3 -61.8-100.2-163.6 38.8 17.1 -3.8 73 657 A D T 3 S+ 0 0 44 30,-0.3 36,-0.5 1,-0.3 31,-0.1 0.769 131.6 56.6 -51.6 -32.9 39.8 20.0 -6.2 74 658 A N T 3 S+ 0 0 141 34,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.273 76.5 145.1 -88.7 10.5 36.3 19.9 -7.7 75 659 A S < - 0 0 10 -3,-2.2 2,-0.3 1,-0.1 -5,-0.1 -0.178 57.0-114.1 -47.0 134.5 34.4 20.4 -4.4 76 660 A K + 0 0 92 -7,-0.4 -7,-3.0 32,-0.0 2,-0.3 -0.612 53.6 164.8 -68.3 130.4 31.2 22.5 -4.7 77 661 A T B -F 68 0A 5 -2,-0.3 -9,-0.2 -9,-0.3 2,-0.2 -0.997 44.2-110.5-151.3 148.7 31.9 25.7 -2.7 78 662 A D - 0 0 1 -11,-3.0 2,-0.3 -2,-0.3 -28,-0.2 -0.510 45.8-163.6 -66.5 152.1 30.8 29.2 -1.9 79 663 A R E -j 50 0B 104 -30,-2.2 -28,-2.1 -2,-0.2 2,-0.4 -0.985 23.8-141.9-143.8 153.1 33.3 31.8 -3.4 80 664 A L E -jk 51 111B 1 30,-2.0 32,-2.0 -2,-0.3 2,-0.5 -0.959 19.5-167.4-110.2 132.8 34.4 35.4 -3.1 81 665 A E E -jk 52 112B 80 -30,-3.0 -28,-2.8 -2,-0.4 2,-0.5 -0.989 2.1-170.0-125.9 123.2 35.4 37.1 -6.4 82 666 A I E -j 53 0B 4 30,-2.9 32,-0.4 -2,-0.5 -28,-0.2 -0.969 13.6-158.7-118.1 115.7 37.2 40.4 -6.3 83 667 A A S S+ 0 0 51 -30,-3.2 -27,-0.2 -2,-0.5 -29,-0.1 0.792 78.9 23.6 -63.8 -26.4 37.6 42.3 -9.7 84 668 A G S S- 0 0 11 -29,-2.3 30,-2.4 -31,-0.4 31,-1.2 0.146 106.9 -31.8-114.3-137.0 40.5 44.3 -8.2 85 669 A H E - g 0 115A 54 29,-0.2 -28,-2.7 28,-0.2 2,-0.5 -0.765 42.6-147.7 -98.4 134.0 43.2 44.3 -5.5 86 670 A A E +eg 57 116A 0 29,-2.4 31,-2.6 -2,-0.4 2,-0.3 -0.880 29.3 160.2-100.0 129.0 42.8 42.6 -2.1 87 671 A S E +e 58 0A 26 -30,-2.4 -28,-2.5 -2,-0.5 2,-0.1 -0.835 36.8 29.8-138.4 173.1 44.6 44.2 0.8 88 672 A G E S-e 59 0A 29 -2,-0.3 2,-0.4 -30,-0.2 -28,-0.2 -0.453 97.8 -53.1 74.7-147.2 44.5 44.3 4.6 89 673 A I E +e 60 0A 64 -30,-1.7 -28,-2.9 -2,-0.1 -27,-0.4 -0.996 47.4 174.7-133.6 125.9 43.3 41.3 6.5 90 674 A T E - 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