==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 06-JUL-07 2QJ6 . COMPND 2 MOLECULE: TOXIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM DIFFICILE; . AUTHOR D.ALBESA-JOVE,T.BERTRAND,L.CARPENTER,J.LIM,K.A.BROWN, . 634 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35558.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 361 56.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 186 29.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 24 3.8 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 . 2 0.3 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 . 100 15.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 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 PARALLEL BRIDGES PER LADDER . 23 10 6 10 6 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 ANTIPARALLEL BRIDGES PER LADDER . 14 9 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 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 16 A G 0 0 43 0, 0.0 2,-2.4 0, 0.0 11,-0.9 0.000 360.0 360.0 360.0-124.6 -7.1 77.4 45.6 2 17 A Y E +A 11 0A 52 9,-0.2 2,-0.6 22,-0.2 9,-0.2 -0.436 360.0 152.0 -71.9 74.3 -5.4 78.4 42.3 3 18 A T E -A 10 0A 76 -2,-2.4 7,-0.6 7,-2.3 2,-0.4 -0.890 34.0-151.3-117.1 105.2 -6.8 81.9 42.3 4 19 A S - 0 0 78 -2,-0.6 2,-0.4 5,-0.2 5,-0.1 -0.576 16.0-176.0 -78.4 127.7 -4.7 84.6 40.5 5 20 A I - 0 0 76 -2,-0.4 4,-0.1 1,-0.2 -2,-0.0 -0.965 64.2 -5.2-133.3 117.8 -5.2 88.1 41.9 6 21 A N S S- 0 0 145 -2,-0.4 -1,-0.2 1,-0.2 3,-0.1 0.876 129.7 -51.8 68.5 40.8 -3.7 91.3 40.5 7 22 A G S S+ 0 0 72 1,-0.2 -1,-0.2 -3,-0.1 2,-0.1 0.813 118.3 93.8 69.5 33.6 -1.5 89.5 37.9 8 23 A K S S- 0 0 97 37,-0.0 -1,-0.2 -5,-0.0 2,-0.2 -0.279 81.7 -95.7-125.2-147.4 0.1 87.0 40.3 9 24 A H - 0 0 41 35,-0.3 2,-0.7 -4,-0.1 -5,-0.2 -0.624 37.5-177.7-143.4 81.4 -0.5 83.5 41.5 10 25 A F E -A 3 0A 39 -7,-0.6 -7,-2.3 -2,-0.2 2,-0.5 -0.719 2.4-175.5 -87.6 113.3 -2.5 83.4 44.8 11 26 A Y E -A 2 0A 45 -2,-0.7 8,-1.3 8,-0.3 2,-0.3 -0.927 4.2-179.0-108.6 131.3 -3.1 79.9 46.1 12 27 A F B -B 18 0B 59 -11,-0.9 6,-0.2 -2,-0.5 7,-0.0 -0.942 18.5-127.3-129.9 150.0 -5.2 79.4 49.3 13 28 A N - 0 0 54 4,-1.0 3,-0.4 -2,-0.3 -1,-0.1 0.081 48.4 -72.0 -81.9-165.0 -6.2 76.3 51.2 14 29 A T S S+ 0 0 155 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.842 139.0 36.7 -61.8 -36.2 -9.6 75.0 52.4 15 30 A D S S- 0 0 117 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.501 125.6-104.9 -92.3 -7.2 -9.9 77.7 55.0 16 31 A G + 0 0 36 -3,-0.4 2,-0.4 1,-0.2 -2,-0.1 0.961 64.0 149.4 85.7 60.5 -8.2 80.2 52.6 17 32 A I - 0 0 96 1,-0.1 -4,-1.0 0, 0.0 -1,-0.2 -0.990 53.3 -90.1-128.2 134.6 -4.7 80.7 53.8 18 33 A M B -B 12 0B 93 -2,-0.4 2,-0.3 -6,-0.2 -6,-0.2 0.120 42.3-149.0 -40.9 145.4 -1.7 81.5 51.5 19 34 A Q - 0 0 51 -8,-1.3 2,-0.4 -18,-0.1 -8,-0.3 -0.926 9.2-161.3-124.0 147.2 0.3 78.6 50.2 20 35 A I + 0 0 126 -2,-0.3 2,-0.3 2,-0.1 13,-0.1 -0.977 56.7 30.3-132.8 121.0 4.0 78.2 49.4 21 36 A G S S- 0 0 12 -2,-0.4 11,-3.0 11,-0.1 2,-0.5 -0.987 106.0 -24.2 144.5-131.1 5.5 75.4 47.2 22 37 A V E +C 31 0C 9 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.945 67.7 172.6-124.0 110.2 3.9 73.5 44.3 23 38 A F E -C 30 0C 38 7,-1.1 7,-1.7 -2,-0.5 5,-0.1 -0.759 32.0 -89.4-122.2 164.2 0.1 73.4 44.2 24 39 A K + 0 0 98 -2,-0.3 5,-0.2 5,-0.2 -22,-0.2 -0.278 46.5 155.2 -75.9 151.7 -2.7 72.2 41.9 25 40 A G - 0 0 22 -24,-0.1 4,-0.1 -2,-0.0 -22,-0.0 -0.824 58.9 -72.6-152.7-168.8 -4.4 74.2 39.2 26 41 A P S S+ 0 0 110 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 0.756 135.8 33.2 -68.1 -26.6 -6.3 74.2 35.9 27 42 A N S S- 0 0 96 1,-0.4 2,-0.3 3,-0.0 -3,-0.1 0.801 124.6-102.1 -92.9 -40.7 -3.0 73.2 34.1 28 43 A G - 0 0 18 -5,-0.1 2,-0.5 40,-0.1 -1,-0.4 -0.991 64.7 -12.7 153.4-156.0 -1.6 71.2 37.0 29 44 A F - 0 0 44 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.698 63.7-176.3 -80.3 125.4 1.0 71.5 39.8 30 45 A E E -C 23 0C 37 -7,-1.7 -7,-1.1 -2,-0.5 2,-0.5 -0.972 28.4-112.8-129.2 141.0 3.2 74.6 39.3 31 46 A Y E -C 22 0C 82 -2,-0.4 2,-2.3 -9,-0.2 16,-0.4 -0.574 16.9-143.4 -75.6 116.6 6.2 75.8 41.3 32 47 A F - 0 0 5 -11,-3.0 14,-0.3 -2,-0.5 12,-0.3 -0.515 32.6-152.9 -74.6 74.1 5.5 79.1 43.1 33 48 A A B -D 45 0D 6 -2,-2.3 12,-1.5 12,-1.7 11,-0.9 -0.256 2.9-130.9 -60.4 129.6 9.1 80.3 42.4 34 49 A P - 0 0 53 0, 0.0 2,-0.5 0, 0.0 7,-0.2 0.004 52.0 -45.5 -63.7-180.0 10.7 82.8 44.8 35 50 A A S S+ 0 0 60 1,-0.2 7,-0.1 2,-0.1 8,-0.1 -0.894 118.4 15.5-108.6 124.6 12.4 85.9 43.6 36 51 A N S S+ 0 0 102 -2,-0.5 -1,-0.2 5,-0.2 6,-0.1 0.616 75.8 114.9-109.7 171.8 14.2 85.7 41.4 37 52 A T S S+ 0 0 88 -4,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.442 80.2 12.8-146.5 -49.1 14.2 82.6 39.2 38 53 A D S S- 0 0 65 -5,-0.1 -1,-0.1 1,-0.0 10,-0.1 -0.947 126.7 -17.2-145.4 123.1 13.1 83.3 35.6 39 54 A A S S- 0 0 80 -2,-0.3 -1,-0.0 1,-0.2 0, 0.0 0.864 121.8 -57.4 54.2 43.2 12.7 86.7 33.9 40 55 A N S S- 0 0 138 1,-0.1 -1,-0.2 2,-0.0 2,-0.1 0.949 81.5-166.2 56.5 56.0 12.7 88.6 37.2 41 56 A N - 0 0 6 -7,-0.2 -5,-0.2 1,-0.1 -1,-0.1 -0.403 15.5-115.1 -78.4 150.6 9.7 86.8 38.7 42 57 A I > - 0 0 68 1,-0.1 3,-0.9 -2,-0.1 2,-0.6 -0.156 44.2 -77.9 -75.6 173.1 7.7 87.9 41.7 43 58 A E T 3 S+ 0 0 120 1,-0.2 -1,-0.1 -8,-0.1 -10,-0.1 -0.642 115.7 12.5 -82.0 119.5 7.5 86.1 45.0 44 59 A G T 3 S+ 0 0 18 -11,-0.9 2,-0.3 -2,-0.6 -35,-0.3 0.818 95.5 139.8 87.4 36.4 5.2 83.1 44.9 45 60 A Q B < -D 33 0D 30 -12,-1.5 -12,-1.7 -3,-0.9 2,-0.5 -0.846 41.3-151.0-114.7 148.7 4.7 83.1 41.2 46 61 A A + 0 0 3 -2,-0.3 -14,-0.1 -14,-0.3 3,-0.1 -0.976 40.4 125.0-119.5 124.3 4.5 80.2 38.7 47 62 A I + 0 0 77 -2,-0.5 2,-0.5 -16,-0.4 -1,-0.1 0.492 62.8 18.5-136.2 -68.4 5.7 80.6 35.1 48 63 A L + 0 0 85 -17,-0.1 2,-0.2 -10,-0.1 -1,-0.1 -0.956 38.5 151.7-130.5 120.1 8.3 78.3 33.6 49 64 A Y - 0 0 68 -2,-0.5 2,-0.9 18,-0.2 3,-0.4 -0.658 32.5-172.8-133.8 78.3 9.6 74.8 34.6 50 65 A Q - 0 0 106 1,-0.2 17,-0.1 -2,-0.2 15,-0.1 -0.652 55.7 -33.5 -93.1 99.8 10.6 73.6 31.1 51 66 A N S S+ 0 0 75 -2,-0.9 -1,-0.2 13,-0.4 2,-0.1 0.877 101.4 109.8 71.3 44.9 11.6 69.9 30.8 52 67 A K - 0 0 138 -3,-0.4 11,-1.6 15,-0.1 2,-0.4 -0.339 67.0 -89.9-127.3-152.5 13.3 69.2 34.1 53 68 A F E -E 62 0E 76 9,-0.2 2,-0.3 -2,-0.1 9,-0.2 -0.996 35.3-156.1-136.2 127.6 12.9 67.3 37.4 54 69 A L E -E 61 0E 11 7,-1.4 7,-1.4 -2,-0.4 2,-0.3 -0.765 10.4-174.2-113.5 150.7 11.2 68.6 40.5 55 70 A T E -E 60 0E 77 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.998 5.7-168.9-140.8 137.3 11.3 67.9 44.3 56 71 A L E > -E 59 0E 30 3,-2.4 3,-1.4 -2,-0.3 4,-0.1 -0.718 68.6 -60.1-130.4 83.5 9.2 69.3 47.1 57 72 A N T 3 S- 0 0 173 -2,-0.4 3,-0.1 1,-0.3 -2,-0.0 0.760 126.1 -17.9 54.4 28.6 10.4 68.4 50.6 58 73 A G T 3 S+ 0 0 66 1,-0.5 -1,-0.3 31,-0.0 2,-0.2 -0.182 114.9 94.1 141.6 -45.5 10.1 64.7 49.9 59 74 A K E < -E 56 0E 96 -3,-1.4 -3,-2.4 1,-0.0 -1,-0.5 -0.484 51.3-170.4 -80.8 149.0 7.8 64.2 47.0 60 75 A K E +E 55 0E 103 -5,-0.2 2,-0.3 28,-0.2 -5,-0.2 -0.939 11.9 170.2-138.3 161.2 9.2 63.8 43.4 61 76 A Y E -E 54 0E 17 -7,-1.4 -7,-1.4 -2,-0.3 2,-0.4 -0.976 29.1-114.9-165.6 156.6 8.0 63.7 39.8 62 77 A Y E -E 53 0E 63 -2,-0.3 2,-0.3 8,-0.2 8,-0.2 -0.785 23.6-147.9-102.7 140.9 9.4 63.8 36.2 63 78 A F - 0 0 10 -11,-1.6 6,-0.1 -2,-0.4 4,-0.1 -0.851 15.4-161.1-111.2 145.6 8.7 66.6 33.7 64 79 A G - 0 0 17 4,-0.7 -13,-0.4 2,-0.4 -12,-0.1 -0.045 38.6 -64.9-109.2-155.3 8.4 66.1 30.0 65 80 A S S S+ 0 0 103 -14,-0.1 2,-0.4 -15,-0.1 -2,-0.0 0.958 114.1 64.8 -65.4 -59.4 8.5 68.0 26.7 66 81 A D S S- 0 0 109 1,-0.2 -2,-0.4 -16,-0.1 -15,-0.1 -0.603 98.1-123.0 -64.9 125.3 5.5 70.2 27.1 67 82 A S S S+ 0 0 32 -2,-0.4 -18,-0.2 -17,-0.1 -1,-0.2 0.555 81.3 104.2 -53.6 -8.5 6.7 72.4 30.0 68 83 A K S S- 0 0 93 1,-0.1 2,-0.9 -18,-0.1 -4,-0.7 -0.225 91.7 -78.9 -76.3 163.5 3.6 71.3 32.0 69 84 A A - 0 0 35 -40,-0.2 2,-0.3 -6,-0.1 -1,-0.1 -0.478 51.5-157.3 -66.2 102.1 3.5 68.7 34.8 70 85 A V + 0 0 54 -2,-0.9 2,-0.3 -8,-0.2 -8,-0.2 -0.628 18.9 168.5 -83.9 139.4 3.6 65.3 33.1 71 86 A T + 0 0 61 -2,-0.3 2,-0.2 -10,-0.1 14,-0.1 -0.924 21.2 65.0-144.3 166.9 2.2 62.3 34.9 72 87 A G E S-F 83 0F 12 11,-1.0 11,-0.6 -2,-0.3 2,-0.5 -0.668 88.0 -24.2 117.0-171.2 1.3 58.7 34.4 73 88 A L E S+F 82 0F 72 -2,-0.2 9,-0.2 9,-0.2 2,-0.2 -0.699 73.3 168.7 -82.5 122.9 3.0 55.4 33.4 74 89 A R - 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