==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 18-SEP-12 4H56 . COMPND 2 MOLECULE: NECROTIC ENTERITIS TOXIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM PERFRINGENS; . AUTHOR C.G.SAVVA,S.P.FERNANDES DA COSTA,M.BOKORI-BROWN,C.NAYLOR,A.R . 3738 14 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 147861.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 2862 76.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1885 50.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 14 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 56 1.5 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 . 14 0.4 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 . 504 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 154 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 0.7 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 14 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 . 15 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 . 14 0 0 42 14 14 44 1 17 0 14 0 0 0 0 0 28 0 11 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 14 0 0 0 12 0 0 0 0 0 0 1 1 1 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 25 A E 0 0 126 0, 0.0 2,-0.2 0, 0.0 28,-0.1 0.000 360.0 360.0 360.0 44.8 90.2 -15.1 -35.2 2 26 A A - 0 0 53 25,-0.2 2,-0.4 26,-0.1 25,-0.2 -0.721 360.0-135.9-113.4 164.5 87.1 -14.6 -37.4 3 27 A I E -A 26 0A 70 23,-0.7 23,-2.4 -2,-0.2 2,-0.5 -0.950 8.1-151.0-123.1 144.3 83.9 -12.6 -36.9 4 28 A K E -A 25 0A 52 -2,-0.4 2,-0.6 21,-0.2 21,-0.2 -0.962 4.4-164.9-117.3 127.6 80.4 -13.7 -37.6 5 29 A Y E -A 24 0A 46 19,-1.8 19,-2.0 -2,-0.5 1633,-0.1 -0.845 11.8-162.6-115.4 94.2 77.6 -11.2 -38.6 6 30 A T E +A 23 0A 54 -2,-0.6 1633,-0.5 17,-0.2 2,-0.3 -0.230 16.6 162.2 -66.8 160.5 74.1 -12.6 -38.2 7 31 A S E -A 22 0A 3 15,-2.1 15,-1.7 1631,-0.2 2,-0.3 -0.924 10.5-175.9-171.7 158.3 71.1 -11.0 -39.9 8 32 A S E +A 21 0A 21 256,-0.3 2,-0.3 -2,-0.3 13,-0.2 -0.995 8.0 179.4-160.2 155.7 67.5 -11.9 -40.9 9 33 A D E -A 20 0A 38 11,-2.1 11,-2.3 -2,-0.3 2,-0.3 -0.978 8.4-164.3-155.0 153.4 64.4 -10.7 -42.7 10 34 A T E -A 19 0A 13 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.985 4.7-174.1-141.6 151.4 60.9 -12.2 -43.4 11 35 A A E -A 18 0A 12 7,-1.6 7,-2.2 -2,-0.3 -2,-0.0 -0.966 5.9-168.8-141.1 155.4 57.9 -11.4 -45.7 12 36 A S >> + 0 0 38 -2,-0.3 5,-1.5 5,-0.2 4,-0.8 0.836 8.2 179.3-111.4 -63.5 54.4 -13.0 -45.9 13 37 A H T >45S- 0 0 36 3,-0.2 3,-1.0 1,-0.2 4,-0.3 0.957 79.1 -8.0 50.4 92.7 52.4 -12.0 -49.0 14 38 A K T 345S- 0 0 84 1,-0.2 -1,-0.2 2,-0.1 1735,-0.0 0.676 125.5 -62.8 72.8 20.1 49.0 -13.7 -49.0 15 39 A G T 345S+ 0 0 22 28,-0.0 1733,-0.3 1732,-0.0 -1,-0.2 0.594 111.6 110.8 81.8 11.3 49.8 -15.9 -46.1 16 40 A W T <<5 - 0 0 12 -3,-1.0 -3,-0.2 -4,-0.8 -2,-0.1 0.930 54.8-169.8 -74.1 -86.5 52.6 -17.8 -47.8 17 41 A K < - 0 0 0 -5,-1.5 25,-1.4 -4,-0.3 2,-0.4 0.393 19.9-158.0 101.2 131.9 55.8 -16.7 -45.9 18 42 A A E -A 11 0A 0 -7,-2.2 -7,-1.6 23,-0.2 2,-0.6 -0.991 4.0-159.1-138.3 129.1 59.5 -16.9 -46.3 19 43 A T E -A 10 0A 3 -2,-0.4 21,-1.3 -9,-0.2 2,-0.8 -0.924 6.3-170.9-110.2 109.0 62.1 -16.6 -43.5 20 44 A L E +AB 9 39A 4 -11,-2.3 -11,-2.1 -2,-0.6 2,-0.6 -0.872 11.1 173.7-100.6 106.0 65.6 -15.7 -44.8 21 45 A S E +AB 8 38A 31 17,-2.3 17,-2.1 -2,-0.8 -13,-0.2 -0.916 10.1 179.3-119.8 105.7 68.0 -16.0 -41.8 22 46 A G E -AB 7 37A 0 -15,-1.7 -15,-2.1 -2,-0.6 2,-0.4 -0.616 23.4-155.9-110.9 162.5 71.7 -15.6 -42.7 23 47 A T E -AB 6 36A 48 13,-2.1 13,-2.0 -17,-0.2 -17,-0.2 -0.965 15.4-152.5-138.3 116.4 75.1 -15.6 -41.1 24 48 A F E -AB 5 35A 1 -19,-2.0 -19,-1.8 -2,-0.4 2,-0.5 -0.603 5.0-150.3 -89.7 151.1 78.0 -13.8 -42.7 25 49 A I E -A 4 0A 49 9,-2.2 2,-0.5 -2,-0.2 9,-0.5 -0.975 14.8-177.8-127.5 117.9 81.6 -14.8 -42.2 26 50 A E E +A 3 0A 53 -23,-2.4 -23,-0.7 -2,-0.5 7,-0.1 -0.634 20.2 169.3-110.7 69.9 84.6 -12.4 -42.3 27 51 A D > - 0 0 38 -2,-0.5 3,-0.5 -25,-0.2 -25,-0.2 -0.703 27.1-155.4 -84.3 128.6 87.4 -14.8 -41.7 28 52 A P T 3 S+ 0 0 82 0, 0.0 -1,-0.1 0, 0.0 -26,-0.1 0.862 94.9 54.1 -72.2 -33.9 90.9 -13.2 -42.4 29 53 A H T 3 S+ 0 0 56 243,-0.1 2,-0.5 -28,-0.1 -27,-0.0 0.565 95.6 81.8 -76.1 -9.6 92.5 -16.6 -43.1 30 54 A S < - 0 0 22 -3,-0.5 245,-0.2 1,-0.1 501,-0.1 -0.878 68.5-154.5 -99.3 124.1 89.8 -17.3 -45.8 31 55 A D S S+ 0 0 68 -2,-0.5 2,-0.4 243,-0.5 180,-0.4 0.859 81.8 55.7 -64.2 -36.9 90.5 -15.7 -49.1 32 56 A K S S- 0 0 15 178,-0.1 2,-0.8 179,-0.1 -5,-0.2 -0.836 83.7-131.1-102.8 134.7 86.8 -15.6 -50.0 33 57 A K E - C 0 209A 13 176,-1.4 176,-1.7 -2,-0.4 2,-0.2 -0.749 36.1-169.7 -85.3 111.7 84.2 -14.0 -47.8 34 58 A T E - C 0 208A 32 -2,-0.8 -9,-2.2 -9,-0.5 2,-0.3 -0.646 14.7-171.3-108.6 157.5 81.4 -16.5 -47.4 35 59 A A E -BC 24 207A 0 172,-2.2 172,-2.3 -11,-0.2 2,-0.4 -0.947 9.2-150.2-138.1 158.1 77.9 -16.5 -46.0 36 60 A L E -BC 23 206A 81 -13,-2.0 -13,-2.1 -2,-0.3 2,-0.4 -1.000 10.1-161.1-136.6 140.1 75.3 -19.2 -45.3 37 61 A L E -BC 22 205A 6 168,-2.4 168,-2.1 -2,-0.4 2,-0.4 -0.935 6.4-156.4-126.1 134.9 71.5 -18.9 -45.3 38 62 A N E -BC 21 204A 61 -17,-2.1 -17,-2.3 -2,-0.4 2,-0.7 -0.934 7.1-154.4-109.2 134.6 68.7 -20.9 -43.8 39 63 A L E +BC 20 203A 2 164,-2.0 164,-1.5 -2,-0.4 2,-0.8 -0.826 22.5 165.7-110.6 91.4 65.2 -20.8 -45.4 40 64 A E + 0 0 59 -21,-1.3 1650,-0.1 -2,-0.7 162,-0.1 -0.640 26.7 137.0-108.1 73.4 62.7 -21.7 -42.6 41 65 A G - 0 0 0 -2,-0.8 2,-0.3 -23,-0.1 -23,-0.2 -0.111 42.4-129.5-103.5-162.4 59.4 -20.6 -44.1 42 66 A F - 0 0 6 -25,-1.4 158,-0.1 -26,-0.1 156,-0.0 -0.979 12.0-168.3-150.5 151.7 55.8 -21.9 -44.4 43 67 A I - 0 0 6 157,-0.6 156,-1.6 -2,-0.3 -27,-0.1 -0.955 24.0-119.9-148.6 129.2 53.3 -22.4 -47.2 44 68 A P - 0 0 35 0, 0.0 1703,-0.1 0, 0.0 155,-0.1 -0.178 4.8-151.7 -68.3 158.6 49.6 -23.1 -47.0 45 69 A S - 0 0 4 151,-0.1 3,-0.2 150,-0.1 152,-0.1 0.770 19.2-154.4 -94.0 -34.6 47.9 -26.2 -48.5 46 70 A D - 0 0 63 1,-0.2 2,-0.8 14,-0.1 151,-0.1 0.932 12.9-170.7 55.8 50.9 44.5 -24.6 -49.1 47 71 A K - 0 0 37 148,-0.3 2,-0.3 149,-0.2 -1,-0.2 -0.643 12.5-178.8 -71.9 108.3 42.6 -27.8 -48.9 48 72 A Q E -E 59 0B 88 11,-1.4 11,-2.3 -2,-0.8 2,-0.4 -0.880 14.7-155.3-117.2 145.8 39.1 -26.7 -50.0 49 73 A I E +E 58 0B 53 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.950 11.9 177.4-122.2 137.8 35.9 -28.7 -50.4 50 74 A F E +E 57 0B 100 7,-1.5 7,-1.6 -2,-0.4 2,-0.3 -0.990 24.6 144.0-135.5 131.0 32.8 -28.1 -52.6 51 75 A G E -E 56 0B 32 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.880 27.0-172.5-155.0-177.8 29.9 -30.6 -52.6 52 76 A S - 0 0 54 3,-2.1 130,-0.8 -2,-0.3 129,-0.6 -0.732 57.3 -66.1-157.6-157.9 26.3 -31.5 -52.8 53 77 A K S S+ 0 0 80 -2,-0.2 128,-0.6 127,-0.2 3,-0.0 0.898 131.4 16.4 -73.9 -41.0 24.1 -34.6 -52.4 54 78 A Y S S+ 0 0 49 126,-0.2 179,-1.8 1,-0.1 2,-0.3 0.154 122.7 56.3-121.0 16.1 25.5 -36.4 -55.5 55 79 A Y E + F 0 232B 90 177,-0.2 -3,-2.1 2,-0.0 2,-0.3 -0.992 51.1 179.4-154.0 141.8 28.7 -34.5 -56.2 56 80 A G E -EF 51 231B 0 175,-2.0 175,-1.8 -2,-0.3 -5,-0.2 -0.943 7.4-172.2-138.3 160.9 32.0 -33.6 -54.5 57 81 A K E -EF 50 230B 47 -7,-1.6 -7,-1.5 -2,-0.3 2,-0.6 -0.704 3.0-174.4-158.5 101.2 35.2 -31.7 -55.3 58 82 A M E -EF 49 229B 0 171,-2.5 171,-2.2 -9,-0.2 2,-0.4 -0.879 12.4-154.3-100.1 115.1 38.3 -31.5 -53.1 59 83 A K E +EF 48 228B 32 -11,-2.3 -11,-1.4 -2,-0.6 169,-0.2 -0.755 27.3 163.0 -84.6 129.5 41.1 -29.2 -54.2 60 84 A W E - F 0 227B 0 167,-2.3 167,-2.2 -2,-0.4 2,-0.6 -0.975 42.2 -97.6-147.7 156.7 44.4 -30.3 -52.8 61 85 A P E - F 0 226B 0 0, 0.0 165,-0.3 0, 0.0 3,-0.1 -0.683 29.3-179.8 -83.9 116.1 48.2 -29.8 -53.4 62 86 A E E S+ 0 0 4 163,-2.3 89,-2.2 -2,-0.6 2,-0.3 0.880 70.6 1.1 -78.1 -42.8 49.8 -32.6 -55.4 63 87 A T E -GF 150 225B 20 162,-1.1 162,-2.5 87,-0.2 -1,-0.3 -0.989 60.3-147.3-151.6 139.6 53.4 -31.1 -55.4 64 88 A Y E -GF 149 224B 0 85,-2.1 85,-2.2 -2,-0.3 2,-0.3 -0.705 13.1-160.3 -99.1 157.1 55.2 -28.1 -54.0 65 89 A R E -GF 148 223B 70 158,-1.5 158,-1.5 -2,-0.3 2,-0.5 -0.929 9.3-179.6-145.2 117.5 58.1 -26.4 -55.7 66 90 A I E +GF 147 222B 0 81,-2.3 81,-2.0 -2,-0.3 2,-0.4 -0.966 4.9 179.7-119.8 117.4 60.7 -24.2 -54.1 67 91 A N E -GF 146 221B 22 154,-1.8 154,-2.0 -2,-0.5 2,-0.5 -0.973 11.8-159.3-120.7 129.3 63.5 -22.6 -56.2 68 92 A V E -GF 145 220B 5 77,-2.1 77,-1.4 -2,-0.4 2,-0.5 -0.925 10.6-167.2-107.0 122.5 66.2 -20.3 -54.8 69 93 A K E -GF 144 219B 34 150,-2.0 150,-1.3 -2,-0.5 2,-0.3 -0.945 4.1-159.6-114.5 125.4 68.0 -18.1 -57.3 70 94 A S E - 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