==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER NEUROTOXIN 24-SEP-91 2CTX . COMPND 2 MOLECULE: ALPHA-COBRATOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: NAJA NAJA; . AUTHOR C.BETZEL,G.LANGE,G.P.PAL,K.S.WILSON,A.MAELICKE,W.SAENGER . 71 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4666.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 30 42.3 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 . 18 25.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), 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-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 . 2 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 1 1.4 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 . 0 0 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 1 A I 0 0 38 0, 0.0 13,-2.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 155.4 7.2 45.3 10.9 2 2 A R E +A 13 0A 93 11,-0.2 59,-5.9 13,-0.1 60,-0.4 -0.974 360.0 166.3-122.3 125.9 8.9 47.9 8.8 3 3 A a E -A 12 0A 0 9,-1.4 9,-2.0 -2,-0.5 2,-0.3 -0.778 42.7-104.0-129.0 160.1 12.3 47.4 7.9 4 4 A F E -A 11 0A 44 -2,-0.3 2,-0.5 7,-0.2 17,-0.3 -0.562 40.3-155.6 -84.7 138.3 14.5 49.1 5.2 5 5 A I - 0 0 50 5,-0.5 35,-0.2 -2,-0.3 5,-0.2 -0.985 22.5 -91.9-124.5 140.0 14.8 46.7 2.3 6 6 A T S S+ 0 0 49 33,-2.6 3,-0.1 -2,-0.5 32,-0.0 -0.647 104.7 18.1 -83.9 139.9 17.7 46.8 -0.2 7 7 A P S S+ 0 0 113 0, 0.0 -1,-0.3 0, 0.0 -2,-0.0 -1.000 111.5 76.3 -89.0 -11.2 17.8 48.3 -2.8 8 8 A D - 0 0 97 1,-0.1 4,-0.1 -4,-0.0 -3,-0.1 0.092 62.1-150.2 -54.5 163.8 15.0 50.7 -1.9 9 9 A I + 0 0 75 -5,-0.1 2,-0.3 -3,-0.1 -1,-0.1 0.439 69.4 77.4-119.4 1.5 15.6 53.6 0.5 10 10 A T S S- 0 0 97 -5,-0.2 -5,-0.5 1,-0.0 2,-0.3 -0.841 92.6 -90.8-112.8 146.1 12.2 54.0 2.1 11 11 A S E -A 4 0A 21 -2,-0.3 2,-0.3 -7,-0.1 -7,-0.2 -0.393 41.2-151.3 -67.2 130.1 10.8 51.8 4.8 12 12 A K E -A 3 0A 54 -9,-2.0 -9,-1.4 -2,-0.3 2,-0.4 -0.691 12.8-123.2-101.3 148.9 8.7 48.8 3.6 13 13 A D E -A 2 0A 93 -2,-0.3 -11,-0.2 -11,-0.2 -9,-0.0 -0.772 23.4-176.1 -90.2 135.1 5.9 47.2 5.4 14 14 A b > - 0 0 14 -13,-2.8 3,-1.3 -2,-0.4 28,-0.1 -0.798 3.7-178.1-131.2 91.0 6.4 43.5 5.9 15 15 A P T 3 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -13,-0.1 0.729 82.9 44.4 -58.8 -31.8 3.2 42.0 7.6 16 16 A N T 3 S+ 0 0 134 -15,-0.1 2,-0.3 2,-0.0 -2,-0.0 0.252 97.7 79.9-100.3 11.9 4.6 38.5 7.9 17 17 A G < - 0 0 9 -3,-1.3 26,-0.3 -16,-0.2 -3,-0.1 -0.740 50.6-165.7-113.3 165.8 8.2 39.0 9.2 18 18 A H + 0 0 124 24,-3.5 2,-0.3 -2,-0.3 25,-0.2 0.562 66.5 48.3-126.1 -12.3 9.3 39.7 12.8 19 19 A V E -B 42 0B 23 23,-1.6 23,-2.2 -18,-0.1 2,-0.3 -0.895 64.8-137.1-128.0 156.9 12.9 41.0 12.6 20 20 A a E -BC 41 57B 0 37,-4.6 37,-1.8 -2,-0.3 2,-0.3 -0.806 32.9-161.9-106.5 142.7 14.8 43.6 10.5 21 21 A Y E -BC 40 56B 34 19,-1.9 19,-2.5 -2,-0.3 2,-0.4 -0.983 22.1-167.1-136.8 149.8 18.2 42.3 9.3 22 22 A T E -BC 39 55B 8 33,-2.1 33,-3.0 -2,-0.3 2,-0.4 -0.985 12.0-168.1-126.6 132.9 21.5 43.6 8.0 23 23 A K E -BC 38 54B 58 15,-1.5 15,-2.2 -2,-0.4 2,-0.3 -0.986 8.9-175.9-127.6 124.0 24.0 41.1 6.4 24 24 A T E +BC 37 53B 3 29,-2.4 29,-3.7 -2,-0.4 2,-0.3 -0.888 10.0 159.3-127.0 149.0 27.5 42.3 5.7 25 25 A W E -B 36 0B 70 11,-1.6 11,-3.5 -2,-0.3 2,-0.4 -0.940 31.9-109.4-155.6 165.9 30.5 40.6 4.0 26 26 A c - 0 0 76 25,-0.4 2,-0.2 -2,-0.3 9,-0.1 -0.820 21.0-174.8-112.5 149.8 33.7 41.7 2.3 27 27 A D > - 0 0 58 -2,-0.4 3,-2.6 7,-0.3 7,-0.1 -0.577 57.3 -76.9-118.1-179.6 35.0 41.7 -1.3 28 28 A A T 3 S+ 0 0 80 1,-0.3 3,-0.3 -2,-0.2 -2,-0.0 0.616 133.0 57.0 -54.4 -21.2 38.6 42.7 -2.6 29 29 A F T >>> + 0 0 105 1,-0.2 4,-2.1 2,-0.1 3,-0.5 0.287 67.7 116.8 -98.0 4.4 37.4 46.2 -2.0 30 30 A c T <45S+ 0 0 27 -3,-2.6 -1,-0.2 1,-0.2 -2,-0.1 0.793 76.5 44.0 -40.3 -46.4 36.6 45.9 1.6 31 31 A S T 345S+ 0 0 128 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.797 117.1 42.8 -69.8 -41.9 39.3 48.5 3.0 32 32 A I T <45S+ 0 0 132 -3,-0.5 -2,-0.2 2,-0.1 -1,-0.2 0.693 135.2 13.5 -82.2 -34.2 38.8 51.2 0.4 33 33 A R T <5S- 0 0 176 -4,-2.1 2,-0.3 1,-0.2 -3,-0.2 0.826 100.7-116.8-107.3 -67.9 34.9 51.1 0.4 34 34 A G < - 0 0 18 -5,-0.5 -7,-0.3 -7,-0.1 35,-0.2 -0.834 51.0 -33.5 147.7-173.9 33.6 49.1 3.3 35 35 A K - 0 0 58 33,-2.1 2,-0.3 -2,-0.3 -9,-0.2 -0.209 59.4-114.8 -68.0 156.1 31.5 45.9 3.6 36 36 A R E -B 25 0B 142 -11,-3.5 -11,-1.6 2,-0.0 2,-0.4 -0.655 41.6-158.2 -82.3 151.3 29.0 45.0 1.0 37 37 A V E -B 24 0B 33 -2,-0.3 2,-0.4 -13,-0.2 -13,-0.2 -0.983 20.3-165.2-140.2 142.5 25.5 45.0 2.8 38 38 A D E -B 23 0B 48 -15,-2.2 -15,-1.5 -2,-0.4 2,-0.4 -0.989 13.8-158.8-129.3 122.5 22.1 43.5 2.2 39 39 A L E +B 22 0B 10 -2,-0.4 -33,-2.6 -17,-0.2 2,-0.3 -0.806 27.4 130.6-103.1 136.2 19.1 44.9 4.0 40 40 A G E -B 21 0B 2 -19,-2.5 -19,-1.9 -2,-0.4 2,-0.3 -0.886 47.1-107.1-159.0-165.1 15.8 43.0 4.6 41 41 A b E +B 20 0B 32 -2,-0.3 2,-0.2 -21,-0.2 -21,-0.2 -0.909 34.7 179.5-133.4 153.4 13.0 41.8 6.8 42 42 A A E -B 19 0B 21 -23,-2.2 -24,-3.5 -2,-0.3 -23,-1.6 -0.885 41.5-123.6-148.6 173.2 12.6 38.1 7.9 43 43 A A S S+ 0 0 51 1,-0.4 2,-0.3 -26,-0.3 -1,-0.1 0.915 103.3 12.2 -86.3 -29.7 10.3 35.9 10.1 44 44 A T S S- 0 0 102 -26,-0.1 -1,-0.4 -27,-0.1 -25,-0.1 -0.909 98.4 -81.6-138.9 155.8 13.4 34.9 11.9 45 45 A d - 0 0 70 -2,-0.3 11,-0.1 -3,-0.1 -24,-0.1 -0.426 64.3-122.0 -61.2 112.1 17.1 36.0 12.3 46 46 A P - 0 0 31 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.085 19.3 -98.4 -64.0 155.5 18.6 34.3 9.2 47 47 A T - 0 0 133 1,-0.0 2,-0.3 7,-0.0 0, 0.0 -0.625 34.6-134.8 -75.8 127.5 21.4 31.8 8.9 48 48 A V - 0 0 69 -2,-0.3 2,-0.3 6,-0.1 3,-0.1 -0.626 2.3-144.9 -98.4 146.6 24.9 32.8 8.0 49 49 A K > - 0 0 166 -2,-0.3 3,-2.1 1,-0.1 -1,-0.0 -0.612 53.3 -74.4 -91.9 153.6 27.4 31.3 5.7 50 50 A T T 3 S+ 0 0 154 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 -0.255 119.7 16.7 -57.6 132.8 31.0 31.5 6.8 51 51 A G T 3 S+ 0 0 62 1,-0.3 -25,-0.4 -3,-0.1 2,-0.3 0.403 98.9 103.2 88.9 -0.5 32.3 35.0 6.5 52 52 A V < - 0 0 38 -3,-2.1 2,-0.4 -27,-0.1 -1,-0.3 -0.827 59.4-147.4-106.0 151.5 29.0 36.9 6.2 53 53 A D E -C 24 0B 76 -29,-3.7 -29,-2.4 -2,-0.3 2,-0.4 -0.941 9.1-156.3-128.2 145.1 27.8 38.7 9.3 54 54 A I E -C 23 0B 39 -2,-0.4 2,-0.4 -31,-0.2 -31,-0.2 -0.949 9.9-168.0-125.0 143.9 24.3 39.3 10.4 55 55 A Q E -C 22 0B 110 -33,-3.0 -33,-2.1 -2,-0.4 2,-0.4 -0.998 12.0-169.4-131.2 127.9 22.4 41.8 12.6 56 56 A d E +C 21 0B 41 -2,-0.4 2,-0.2 -35,-0.2 -35,-0.2 -0.997 11.4 162.4-126.6 133.0 18.9 41.3 13.7 57 57 A e E -C 20 0B 29 -37,-1.8 -37,-4.6 -2,-0.4 6,-0.1 -0.851 27.1-154.1-139.9 159.8 16.4 43.7 15.4 58 58 A S + 0 0 89 -39,-0.3 2,-0.3 -2,-0.2 -39,-0.1 -0.142 60.1 104.5-138.2 44.0 12.7 43.8 15.9 59 59 A T S > S- 0 0 101 -57,-0.1 3,-1.3 1,-0.0 -2,-0.1 -0.890 86.1 -87.1-117.7 145.0 11.9 47.6 16.4 60 60 A D T 3 S- 0 0 80 -2,-0.3 -57,-0.2 1,-0.2 -2,-0.1 -0.217 107.7 -2.4 -58.7 140.9 10.3 49.4 13.5 61 61 A N T 3 S+ 0 0 64 -59,-5.9 -1,-0.2 -49,-0.2 -58,-0.2 0.765 84.7 139.2 55.1 21.3 12.9 50.7 11.0 62 62 A e < + 0 0 36 -3,-1.3 -1,-0.1 -60,-0.4 -59,-0.1 0.382 51.3 76.8 -77.7 3.7 16.0 49.5 13.0 63 63 A N + 0 0 1 -4,-0.1 -1,-0.2 -42,-0.1 -42,-0.1 -0.325 56.2 147.9-115.0 43.3 18.0 48.3 9.9 64 64 A P - 0 0 73 0, 0.0 -55,-0.0 0, 0.0 -2,-0.0 -0.285 67.1 -63.3 -68.0 161.8 19.4 51.5 8.2 65 65 A F - 0 0 157 -28,-0.0 5,-0.1 1,-0.0 -43,-0.0 -0.286 56.3-132.8 -46.7 130.2 22.8 51.3 6.4 66 66 A P - 0 0 17 0, 0.0 2,-0.7 0, 0.0 -1,-0.0 -0.320 20.3-118.7 -75.8 162.5 25.5 50.5 9.0 67 67 A T S S+ 0 0 118 1,-0.1 3,-0.1 3,-0.1 -33,-0.0 -0.916 103.3 18.4-120.5 116.1 28.6 52.7 8.7 68 68 A R S S- 0 0 49 -2,-0.7 -33,-2.1 3,-0.2 -1,-0.1 -0.400 130.1 -87.9 127.2 -26.9 31.8 50.8 8.0 69 69 A K S S+ 0 0 6 -35,-0.2 -1,-0.1 -45,-0.1 -2,-0.1 0.628 121.8 34.1 105.8 25.5 29.2 48.4 6.9 70 70 A R 0 0 31 -3,-0.1 -3,-0.1 -5,-0.1 -2,-0.1 -0.002 360.0 360.0-159.3 -68.7 28.6 46.5 10.4 71 71 A P 0 0 128 0, 0.0 -3,-0.2 0, 0.0 0, 0.0 0.949 360.0 360.0 -52.9 360.0 29.1 49.4 13.0