==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 16-NOV-12 4I0N . COMPND 2 MOLECULE: NECROTIC ENTERITIS TOXIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM PERFRINGENS; . AUTHOR X.YAN,C.J.PORTER,S.P.HARDY,D.STEER,A.I.SMITH,N.QUINSET,V.HUG . 264 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12637.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 133 50.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.9 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 . 26 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 1 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 . 1 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 . 2 3 0 2 2 0 2 1 2 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 0 1 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 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 45 A S 0 0 164 0, 0.0 2,-0.1 0, 0.0 13,-0.0 0.000 360.0 360.0 360.0 2.7 72.3 16.7 33.3 2 46 A G - 0 0 35 13,-0.1 2,-0.4 11,-0.0 13,-0.2 -0.464 360.0-137.3 -86.9 161.6 73.3 18.7 30.2 3 47 A E E -A 14 0A 120 11,-2.4 11,-2.9 -2,-0.1 2,-0.3 -0.966 18.3-120.3-120.8 134.3 74.3 17.4 26.8 4 48 A I E -A 13 0A 106 -2,-0.4 2,-0.4 9,-0.2 9,-0.2 -0.558 25.0-164.8 -73.3 130.7 77.1 18.7 24.7 5 49 A I E -A 12 0A 21 7,-2.7 7,-2.1 -2,-0.3 2,-0.3 -0.908 7.4-158.7-111.3 145.9 76.2 20.0 21.2 6 50 A K E +A 11 0A 85 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.954 19.6 160.4-130.7 143.0 78.8 20.5 18.6 7 51 A E E > S-A 10 0A 47 3,-2.4 3,-1.4 -2,-0.3 -2,-0.0 -0.813 72.3 -12.8-164.5 121.8 79.1 22.6 15.4 8 52 A N T 3 S- 0 0 107 1,-0.3 3,-0.1 -2,-0.3 -2,-0.0 0.838 126.8 -51.6 54.2 42.5 82.1 23.8 13.4 9 53 A G T 3 S+ 0 0 81 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.576 118.2 108.3 74.8 8.4 84.6 22.9 16.2 10 54 A K E < -A 7 0A 106 -3,-1.4 -3,-2.4 101,-0.0 2,-0.3 -0.908 51.3-158.5-115.5 147.7 82.6 24.8 18.9 11 55 A E E +A 6 0A 102 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.906 14.2 170.9-127.7 152.8 80.5 23.3 21.7 12 56 A A E -A 5 0A 2 -7,-2.1 -7,-2.7 -2,-0.3 2,-0.4 -0.865 31.4-111.7-141.9 178.8 77.6 24.3 24.0 13 57 A I E -AB 4 36A 64 23,-2.2 23,-2.9 -2,-0.3 2,-0.3 -0.966 25.7-161.8-121.4 133.5 75.4 22.5 26.5 14 58 A K E -AB 3 35A 57 -11,-2.9 -11,-2.4 -2,-0.4 2,-0.3 -0.878 4.8-170.2-115.2 152.5 71.7 21.9 26.0 15 59 A Y E - B 0 34A 46 19,-2.3 19,-3.0 -2,-0.3 2,-0.3 -0.987 9.5-151.5-136.3 142.5 69.0 20.9 28.5 16 60 A T E + B 0 33A 106 -2,-0.3 2,-0.3 17,-0.2 17,-0.2 -0.871 18.7 162.1-120.1 150.5 65.4 19.8 27.8 17 61 A S E - B 0 32A 22 15,-1.9 15,-3.3 -2,-0.3 2,-0.3 -0.976 8.6-175.5-154.2 158.7 62.2 20.2 29.8 18 62 A S E - B 0 31A 61 -2,-0.3 2,-0.3 13,-0.3 13,-0.2 -0.980 4.1-177.2-153.3 150.8 58.5 19.9 29.2 19 63 A D E - B 0 30A 54 11,-2.0 11,-2.4 -2,-0.3 2,-0.3 -0.970 9.7-157.2-142.8 160.7 55.2 20.4 31.0 20 64 A T E + B 0 29A 83 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.979 9.2 179.2-139.1 150.9 51.6 19.9 30.0 21 65 A A E - B 0 28A 9 7,-2.3 7,-2.6 -2,-0.3 2,-0.3 -0.960 4.0-178.2-144.9 155.9 48.2 21.2 31.1 22 66 A S E - B 0 27A 81 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.990 9.8-178.6-153.8 162.4 44.6 20.7 30.0 23 67 A H E > S- B 0 26A 99 3,-2.2 3,-2.2 -2,-0.3 -2,-0.0 -0.866 75.4 -11.4-163.5 122.8 41.1 21.9 30.8 24 68 A K T 3 S- 0 0 134 1,-0.3 3,-0.1 -2,-0.3 -2,-0.0 0.761 129.3 -51.8 56.5 29.0 37.8 20.8 29.2 25 69 A G T 3 S+ 0 0 32 1,-0.3 2,-0.5 28,-0.1 -1,-0.3 0.349 110.4 122.7 91.4 -6.9 39.7 19.0 26.4 26 70 A W E < -B 23 0A 5 -3,-2.2 -3,-2.2 27,-0.1 2,-0.4 -0.793 45.4-168.0 -87.1 130.2 41.8 22.0 25.5 27 71 A K E -BC 22 52A 89 25,-2.4 25,-1.8 -2,-0.5 2,-0.4 -0.947 20.0-176.0-130.0 140.1 45.5 21.0 25.8 28 72 A A E -BC 21 51A 0 -7,-2.6 -7,-2.3 -2,-0.4 2,-0.5 -0.968 0.9-178.7-135.8 122.6 48.8 22.8 25.9 29 73 A T E -BC 20 50A 35 21,-3.4 21,-2.7 -2,-0.4 2,-0.5 -0.987 8.4-168.4-116.1 122.3 52.2 21.1 26.1 30 74 A L E -BC 19 49A 3 -11,-2.4 -11,-2.0 -2,-0.5 2,-0.4 -0.957 6.9-176.4-114.6 117.6 55.2 23.4 26.2 31 75 A S E -BC 18 48A 29 17,-2.6 17,-3.1 -2,-0.5 2,-0.4 -0.890 5.5-161.6-115.9 146.9 58.6 21.8 25.6 32 76 A G E -BC 17 47A 2 -15,-3.3 -15,-1.9 -2,-0.4 2,-0.5 -0.954 21.2-162.7-133.1 144.6 61.9 23.6 25.8 33 77 A T E -BC 16 46A 18 13,-2.6 13,-2.6 -2,-0.4 2,-0.4 -0.962 22.0-162.5-119.2 109.7 65.5 23.2 24.8 34 78 A F E -BC 15 45A 1 -19,-3.0 -19,-2.3 -2,-0.5 2,-0.5 -0.762 3.0-156.0 -89.8 137.8 67.7 25.6 26.8 35 79 A I E -BC 14 44A 1 9,-2.8 9,-1.0 -2,-0.4 2,-0.7 -0.964 12.4-165.9-117.8 129.3 71.2 26.3 25.5 36 80 A E E -B 13 0A 55 -23,-2.9 -23,-2.2 -2,-0.5 7,-0.1 -0.946 23.2-177.0-109.1 101.8 74.0 27.5 27.7 37 81 A D > - 0 0 2 -2,-0.7 3,-1.4 5,-0.3 -25,-0.1 -0.918 26.8-164.8-112.2 112.1 76.4 28.6 25.0 38 82 A P T 3 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -26,-0.1 0.544 93.6 58.7 -66.8 -9.2 79.9 29.9 25.9 39 83 A H T 3 S+ 0 0 81 -28,-0.1 2,-0.3 2,-0.0 -27,-0.1 0.319 97.2 69.4-105.5 3.4 80.1 31.4 22.4 40 84 A S < - 0 0 17 -3,-1.4 73,-0.1 2,-0.1 -3,-0.1 -0.920 69.3-143.8-118.8 149.4 77.0 33.6 22.7 41 85 A D S S+ 0 0 140 -2,-0.3 167,-0.5 71,-0.3 2,-0.2 0.515 86.9 45.1 -91.6 0.2 76.6 36.8 24.8 42 86 A K E S- D 0 207A 77 165,-0.1 2,-0.4 166,-0.1 -5,-0.3 -0.721 84.0-113.6-123.6 178.4 72.9 35.9 25.5 43 87 A K E - D 0 206A 12 163,-3.1 163,-2.9 -2,-0.2 2,-0.3 -0.903 30.1-162.5-110.5 148.7 71.0 32.7 26.6 44 88 A T E -CD 35 205A 3 -9,-1.0 -9,-2.8 -2,-0.4 2,-0.4 -0.970 13.1-170.7-133.6 142.4 68.4 31.1 24.3 45 89 A A E -CD 34 204A 0 159,-2.4 159,-3.0 -2,-0.3 2,-0.5 -0.999 14.8-148.5-126.4 132.6 65.6 28.6 24.7 46 90 A L E -CD 33 203A 0 -13,-2.6 -13,-2.6 -2,-0.4 2,-0.4 -0.873 22.7-161.6 -92.3 127.5 63.8 27.0 21.7 47 91 A L E -CD 32 202A 2 155,-3.2 155,-2.2 -2,-0.5 2,-0.5 -0.899 10.5-161.5-114.6 142.7 60.2 26.3 22.7 48 92 A N E -CD 31 201A 20 -17,-3.1 -17,-2.6 -2,-0.4 2,-0.5 -0.986 4.8-161.2-124.2 122.1 57.7 24.0 21.1 49 93 A L E +CD 30 200A 5 151,-3.1 151,-1.7 -2,-0.5 2,-0.4 -0.908 13.8 172.8-102.1 124.8 54.0 24.3 21.7 50 94 A E E +CD 29 199A 88 -21,-2.7 -21,-3.4 -2,-0.5 2,-0.3 -0.991 18.2 130.0-125.7 143.5 51.7 21.4 21.0 51 95 A G E -C 28 0A 15 147,-2.0 2,-0.3 -2,-0.4 -23,-0.2 -0.883 42.0-113.3-165.7-167.2 48.1 21.3 21.8 52 96 A F E -C 27 0A 56 -25,-1.8 -25,-2.4 -2,-0.3 145,-0.2 -0.966 9.2-169.9-153.1 135.8 44.5 20.7 21.0 53 97 A I E -F 196 0B 0 143,-2.7 143,-2.5 -2,-0.3 -27,-0.1 -0.979 29.0-130.2-123.9 114.6 41.4 22.8 20.7 54 98 A P E -F 195 0B 27 0, 0.0 141,-0.3 0, 0.0 140,-0.1 -0.285 8.3-136.7 -62.7 148.7 38.1 20.9 20.4 55 99 A S - 0 0 5 139,-2.4 140,-0.2 135,-0.1 3,-0.1 0.823 18.5-155.6 -73.4 -31.4 35.9 22.0 17.5 56 100 A D + 0 0 50 138,-0.4 2,-0.1 1,-0.2 13,-0.1 0.805 22.2 179.7 52.6 35.0 32.7 21.9 19.7 57 101 A K - 0 0 41 135,-0.4 2,-0.3 136,-0.1 13,-0.2 -0.445 3.5-179.8 -63.0 135.0 30.7 21.4 16.5 58 102 A Q E -G 69 0C 71 11,-1.8 11,-2.3 -2,-0.1 2,-0.4 -0.993 18.0-155.9-142.2 144.8 27.0 21.1 17.5 59 103 A I E +G 68 0C 60 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.974 15.3 170.1-125.4 136.3 23.8 20.5 15.6 60 104 A F E +G 67 0C 103 7,-2.6 7,-2.6 -2,-0.4 2,-0.3 -0.912 20.2 104.9-132.0 161.8 20.3 21.5 16.7 61 105 A G E -G 66 0C 35 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.931 38.5-131.8 155.1-172.1 17.0 21.5 14.8 62 106 A S - 0 0 61 3,-2.8 116,-1.6 -2,-0.3 117,-0.7 -0.703 59.2 -55.7-155.7-170.0 13.6 20.3 13.9 63 107 A K S S+ 0 0 113 114,-0.2 115,-0.5 -2,-0.2 117,-0.1 0.893 133.0 19.6 -53.7 -47.5 11.5 19.6 10.8 64 108 A Y S S+ 0 0 136 113,-0.2 166,-2.4 114,-0.1 2,-0.3 0.345 122.0 53.8-108.4 3.7 11.8 23.1 9.2 65 109 A Y E + H 0 229C 89 -3,-0.4 -3,-2.8 164,-0.2 2,-0.3 -0.996 51.8 177.0-145.2 141.7 14.9 24.6 11.0 66 110 A G E -GH 61 228C 0 162,-2.4 162,-2.6 -2,-0.3 2,-0.4 -0.998 7.7-167.7-145.3 147.5 18.5 23.7 11.7 67 111 A K E -GH 60 227C 61 -7,-2.6 -7,-2.6 -2,-0.3 2,-0.5 -0.979 1.1-173.1-135.8 127.0 21.5 25.2 13.3 68 112 A M E -GH 59 226C 0 158,-3.1 158,-3.5 -2,-0.4 2,-0.5 -0.969 10.3-157.6-115.6 113.8 25.1 24.0 13.1 69 113 A K E +GH 58 225C 16 -11,-2.3 -11,-1.8 -2,-0.5 156,-0.2 -0.808 25.7 167.1 -86.8 133.0 27.6 25.8 15.3 70 114 A W E - H 0 224C 0 154,-2.4 154,-3.0 -2,-0.5 2,-0.6 -0.946 40.6 -98.6-149.0 155.3 31.1 25.4 13.9 71 115 A P E + H 0 223C 0 0, 0.0 152,-0.2 0, 0.0 3,-0.1 -0.719 33.8 172.8 -86.7 116.9 34.6 26.9 14.4 72 116 A E E S+ 0 0 11 150,-2.4 76,-2.8 -2,-0.6 2,-0.3 0.804 70.1 17.7 -90.7 -32.4 35.4 29.5 11.8 73 117 A T E -IH 147 222C 6 149,-1.7 149,-3.2 74,-0.2 2,-0.5 -0.986 56.1-161.4-142.3 129.6 38.7 30.7 13.4 74 118 A Y E -IH 146 221C 0 72,-2.7 72,-3.2 -2,-0.3 2,-0.4 -0.957 18.2-163.8-100.1 128.2 41.2 29.2 15.9 75 119 A R E -IH 145 220C 55 145,-3.0 145,-2.4 -2,-0.5 2,-0.5 -0.939 6.1-170.9-113.6 131.8 43.5 31.9 17.4 76 120 A I E -IH 144 219C 0 68,-2.5 68,-2.2 -2,-0.4 2,-0.4 -0.984 3.3-174.8-122.6 122.1 46.7 31.0 19.2 77 121 A N E -IH 143 218C 12 141,-2.8 141,-2.9 -2,-0.5 2,-0.5 -0.962 6.9-169.3-115.5 135.2 48.6 33.6 21.1 78 122 A V E -IH 142 217C 6 64,-3.1 64,-2.3 -2,-0.4 2,-0.4 -0.983 13.9-172.2-121.9 117.5 52.0 32.9 22.7 79 123 A K E -IH 141 216C 70 137,-2.7 137,-2.4 -2,-0.5 2,-0.4 -0.881 12.7-153.8-114.3 138.5 53.1 35.8 25.0 80 124 A S E + H 0 215C 4 60,-2.0 2,-0.3 -2,-0.4 135,-0.2 -0.932 20.0 173.0-107.7 135.4 56.4 36.3 26.8 81 125 A A E + H 0 214C 42 133,-2.3 133,-2.7 -2,-0.4 2,-0.3 -1.000 8.4 166.2-139.7 143.3 56.6 38.3 30.0 82 126 A D > - 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