==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 29-OCT-97 2NBT . COMPND 2 MOLECULE: NEURONAL BUNGAROTOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS; . AUTHOR R.E.OSWALD,M.J.SUTCLIFFE,M.BAMBERGER,R.H.LORING,E.BRASWELL, . 132 2 10 10 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8899.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 53 40.2 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 . 30 22.7 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 . 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 . 2 1.5 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 . 12 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 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+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 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 R 0 0 195 0, 0.0 2,-0.2 0, 0.0 15,-0.0 0.000 360.0 360.0 360.0 31.5 -17.4 -9.9 -0.8 2 2 A T - 0 0 21 12,-0.2 61,-0.4 10,-0.1 3,-0.1 -0.714 360.0 -94.4-155.1-155.6 -14.4 -8.2 -2.3 3 3 A a S S+ 0 0 3 -2,-0.2 62,-0.8 1,-0.2 2,-0.4 0.420 101.7 52.2-119.4 0.4 -13.1 -4.7 -3.3 4 4 A L + 0 0 18 59,-0.1 -1,-0.2 60,-0.1 62,-0.1 -0.830 53.7 136.3-140.0 102.0 -14.0 -4.4 -7.0 5 5 A I S S+ 0 0 90 -2,-0.4 -1,-0.1 5,-0.2 -3,-0.0 -0.421 71.9 23.4-143.9 67.1 -17.6 -5.0 -8.0 6 6 A S S S+ 0 0 100 -2,-0.0 -2,-0.1 0, 0.0 57,-0.0 -0.041 110.2 50.1 175.3 -60.1 -18.9 -2.4 -10.5 7 7 A P S S- 0 0 55 0, 0.0 59,-0.1 0, 0.0 -3,-0.1 0.940 134.5 -11.6 -67.9 -94.0 -16.2 -0.6 -12.5 8 8 A S S S- 0 0 66 2,-0.0 -4,-0.1 0, 0.0 58,-0.0 0.528 89.1-127.7 -88.0 -4.1 -13.8 -3.2 -14.0 9 9 A S + 0 0 81 1,-0.1 -4,-0.1 0, 0.0 -5,-0.1 0.989 60.4 140.7 57.7 61.4 -15.2 -6.0 -12.0 10 10 A T + 0 0 69 -7,-0.0 -5,-0.2 0, 0.0 -1,-0.1 -0.303 20.8 158.7-130.0 51.1 -11.9 -7.2 -10.6 11 11 A P + 0 0 48 0, 0.0 -9,-0.1 0, 0.0 -6,-0.0 -0.319 11.1 157.9 -72.6 155.4 -12.8 -8.1 -7.0 12 12 A Q + 0 0 111 29,-0.1 -10,-0.1 -2,-0.1 30,-0.1 0.318 40.7 94.3-160.8 7.6 -10.7 -10.5 -4.9 13 13 A T - 0 0 9 28,-0.1 29,-0.2 8,-0.0 8,-0.1 0.074 45.7-164.1 -90.2-152.9 -11.3 -9.8 -1.2 14 14 A b - 0 0 48 6,-0.2 2,-0.2 27,-0.2 -12,-0.2 0.166 4.8-171.3 168.6 57.6 -13.6 -11.5 1.2 15 15 A P - 0 0 10 0, 0.0 4,-0.1 0, 0.0 29,-0.1 -0.433 10.5-158.3 -64.9 125.6 -14.3 -9.7 4.5 16 16 A N S S- 0 0 151 -2,-0.2 3,-0.1 27,-0.1 28,-0.1 0.659 84.4 -9.1 -81.7 -13.8 -16.3 -12.0 6.8 17 17 A G S S+ 0 0 57 1,-0.5 2,-0.3 27,-0.1 27,-0.0 0.336 131.0 32.8-143.9 -71.8 -17.5 -9.0 8.9 18 18 A Q S S- 0 0 135 26,-0.1 2,-0.8 2,-0.0 -1,-0.5 -0.705 84.8-107.9 -97.1 149.0 -15.9 -5.6 8.2 19 19 A D + 0 0 71 -2,-0.3 2,-0.4 41,-0.1 43,-0.1 -0.615 54.6 151.1 -77.7 110.2 -14.7 -4.5 4.7 20 20 A I - 0 0 21 -2,-0.8 23,-0.6 23,-0.1 -6,-0.2 -0.903 29.0-156.6-142.9 113.9 -10.9 -4.5 4.8 21 21 A a E -A 42 0A 19 40,-0.5 38,-1.2 -2,-0.4 39,-0.9 -0.588 17.5-179.6 -86.0 149.9 -8.7 -5.2 1.7 22 22 A F E -AB 41 58A 21 19,-1.7 19,-1.9 -2,-0.2 2,-0.4 -0.948 14.6-168.7-154.1 132.8 -5.2 -6.5 2.3 23 23 A L E -AB 40 57A 31 34,-0.8 34,-0.6 -2,-0.3 2,-0.5 -0.948 9.0-156.9-121.4 139.4 -2.2 -7.4 0.0 24 24 A K E +AB 39 56A 61 15,-4.8 15,-2.7 -2,-0.4 2,-0.6 -0.926 12.2 176.7-120.7 117.0 1.0 -9.2 1.2 25 25 A A E +AB 38 55A 4 30,-0.8 29,-2.2 -2,-0.5 30,-0.8 -0.843 34.6 107.7-120.3 99.2 4.3 -8.9 -0.7 26 26 A Q E S-A 37 0A 61 11,-0.9 11,-2.3 -2,-0.6 2,-0.2 -0.918 72.9 -65.8-154.1 178.6 7.2 -10.7 1.0 27 27 A c E -A 36 0A 39 -2,-0.3 2,-0.5 9,-0.3 3,-0.1 -0.504 45.0-157.8 -75.0 142.0 9.4 -13.8 0.6 28 28 A D - 0 0 78 7,-0.6 3,-0.3 1,-0.3 6,-0.1 -0.951 58.0 -15.0-125.3 118.2 7.6 -17.1 1.0 29 29 A K S S+ 0 0 134 -2,-0.5 2,-2.4 1,-0.2 3,-0.4 0.716 136.3 8.0 63.2 121.5 9.5 -20.3 1.9 30 30 A F S S- 0 0 128 1,-0.2 -1,-0.2 2,-0.1 -3,-0.1 -0.069 78.9-149.7 70.9 -44.3 13.3 -20.2 1.5 31 31 A c S S+ 0 0 57 -2,-2.4 -1,-0.2 -3,-0.3 -2,-0.1 0.812 88.5 63.7 49.1 24.7 13.2 -16.5 0.8 32 32 A S S S+ 0 0 110 -3,-0.4 -1,-0.2 3,-0.1 -2,-0.1 0.213 93.2 51.3-160.0 17.5 16.3 -17.2 -1.3 33 33 A I S S+ 0 0 129 -4,-0.3 -3,-0.1 2,-0.2 -4,-0.0 0.562 121.6 20.1-131.5 -28.0 15.2 -19.6 -4.1 34 34 A R S S- 0 0 126 -5,-0.3 -4,-0.1 1,-0.3 -5,-0.0 0.493 97.4-134.9-121.6 -10.2 12.2 -17.9 -5.8 35 35 A G - 0 0 27 2,-0.0 -7,-0.6 -7,-0.0 -1,-0.3 -0.441 57.1 -12.9 85.8-165.9 12.7 -14.3 -4.6 36 36 A P E -A 27 0A 84 0, 0.0 2,-0.3 0, 0.0 -9,-0.3 -0.402 67.4-155.3 -70.0 144.9 9.8 -12.1 -3.3 37 37 A V E -A 26 0A 51 -11,-2.3 -11,-0.9 -2,-0.1 2,-0.4 -0.790 5.1-136.8-119.6 163.1 6.3 -13.3 -3.8 38 38 A I E +A 25 0A 124 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.967 24.3 166.4-125.2 131.4 2.9 -11.5 -3.9 39 39 A E E +A 24 0A 109 -15,-2.7 -15,-4.8 -2,-0.4 2,-0.3 -0.998 4.6 174.8-141.4 143.7 -0.4 -12.5 -2.3 40 40 A Q E +A 23 0A 80 -2,-0.3 2,-0.3 -17,-0.3 -17,-0.2 -0.908 23.0 102.4-141.6 170.1 -3.6 -10.6 -1.7 41 41 A G E -A 22 0A 15 -19,-1.9 -19,-1.7 -2,-0.3 2,-0.3 -0.979 66.6 -49.4 154.9-139.2 -7.1 -11.2 -0.3 42 42 A b E +A 21 0A 29 -2,-0.3 2,-0.3 -29,-0.2 -21,-0.1 -0.963 45.4 173.1-133.9 151.9 -8.9 -10.4 2.9 43 43 A V - 0 0 75 -23,-0.6 3,-0.2 -2,-0.3 -27,-0.1 -0.870 45.0 -84.0-145.8 178.4 -8.1 -11.0 6.6 44 44 A A S S- 0 0 75 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.936 100.1 -15.0 -53.4 -91.3 -9.4 -10.1 10.1 45 45 A T S S- 0 0 99 -3,-0.1 -1,-0.2 -23,-0.0 -25,-0.0 -0.949 76.0-103.6-121.2 137.0 -8.0 -6.6 10.8 46 46 A d - 0 0 29 -2,-0.4 72,-0.1 -3,-0.2 -24,-0.0 -0.377 42.9-135.8 -57.9 116.5 -5.2 -4.8 8.9 47 47 A P - 0 0 60 0, 0.0 2,-4.3 0, 0.0 3,-0.1 -0.219 35.6 -84.5 -69.3 162.6 -2.2 -5.0 11.2 48 48 A Q - 0 0 151 1,-0.1 68,-0.1 68,-0.1 -2,-0.1 -0.096 66.2-119.8 -65.2 51.8 -0.0 -2.0 11.8 49 49 A F - 0 0 15 -2,-4.3 2,-0.3 66,-0.1 -1,-0.1 0.149 31.5-121.4 36.1-162.1 1.9 -2.8 8.6 50 50 A R > - 0 0 162 -3,-0.1 3,-0.9 75,-0.1 -1,-0.1 -0.880 10.8-130.5-172.7 138.4 5.6 -3.5 9.1 51 51 A S T 3 S+ 0 0 98 -2,-0.3 -2,-0.1 1,-0.2 75,-0.0 0.311 101.9 69.5 -76.9 13.1 9.0 -2.2 7.9 52 52 A N T 3 S+ 0 0 132 76,-0.0 -1,-0.2 -26,-0.0 2,-0.1 0.095 81.2 88.4-118.4 26.0 10.1 -5.8 7.1 53 53 A Y S < S- 0 0 40 -3,-0.9 -27,-0.2 73,-0.1 3,-0.1 -0.357 73.5-129.7-106.2-168.4 7.8 -6.5 4.2 54 54 A R S S- 0 0 122 -29,-2.2 -28,-0.2 1,-0.2 2,-0.1 0.547 85.8 -18.6-119.3 -15.0 8.3 -5.9 0.4 55 55 A S E -B 25 0A 17 -30,-0.8 -30,-0.8 -32,-0.1 2,-0.5 -0.421 59.7-173.9 169.0 109.6 5.0 -4.1 -0.3 56 56 A L E -BC 24 125A 4 69,-1.8 69,-1.4 -32,-0.2 2,-0.6 -0.955 3.7-168.7-118.8 129.8 1.8 -4.0 1.6 57 57 A L E +BC 23 124A 36 -34,-0.6 -34,-0.8 -2,-0.5 2,-0.4 -0.901 11.0 176.4-120.1 106.3 -1.3 -2.4 0.2 58 58 A d E +BC 22 123A 4 65,-1.3 65,-1.8 -2,-0.6 -36,-0.2 -0.872 17.2 173.2-110.0 141.3 -4.2 -1.9 2.7 59 59 A e - 0 0 3 -38,-1.2 -1,-0.1 -2,-0.4 61,-0.1 0.592 21.5-157.1-116.7 -21.7 -7.5 -0.1 2.0 60 60 A T S S+ 0 0 18 -39,-0.9 2,-0.3 1,-0.1 -41,-0.1 0.734 71.2 74.5 50.7 19.1 -9.3 -0.8 5.2 61 61 A T S S- 0 0 27 60,-0.1 -40,-0.5 -43,-0.1 3,-0.4 -0.970 82.5-112.2-151.2 164.4 -12.5 -0.2 3.1 62 62 A D S S+ 0 0 46 -2,-0.3 -59,-0.2 1,-0.2 -43,-0.1 -0.772 93.9 12.1-104.0 149.7 -14.5 -2.1 0.4 63 63 A N S S+ 0 0 84 -61,-0.4 -1,-0.2 -2,-0.3 -59,-0.1 0.947 87.9 125.1 55.8 46.5 -14.8 -0.9 -3.3 64 64 A e + 0 0 22 -3,-0.4 2,-0.3 -61,-0.2 -1,-0.1 0.100 48.6 80.5-122.0 21.7 -11.9 1.6 -2.7 65 65 A N 0 0 64 -62,-0.8 57,-0.0 1,-0.0 -6,-0.0 -0.952 360.0 360.0-128.6 149.7 -9.6 0.5 -5.5 66 66 A H 0 0 194 -2,-0.3 -2,-0.0 -59,-0.1 -3,-0.0 -0.371 360.0 360.0-161.0 360.0 -9.6 1.2 -9.3 67 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 68 1 B R 0 0 196 0, 0.0 2,-0.2 0, 0.0 15,-0.0 0.000 360.0 360.0 360.0 31.5 16.8 8.6 -4.6 69 2 B T - 0 0 22 12,-0.2 61,-0.4 10,-0.1 3,-0.1 -0.721 360.0 -94.3-155.4-155.7 13.6 6.8 -5.4 70 3 B f S S+ 0 0 2 -2,-0.2 62,-0.7 1,-0.2 2,-0.4 0.421 101.6 52.3-119.5 1.2 12.2 3.2 -5.7 71 4 B L + 0 0 16 59,-0.1 -1,-0.2 60,-0.1 62,-0.1 -0.826 53.6 136.6-140.4 101.3 12.7 2.3 -9.4 72 5 B I S S+ 0 0 88 -2,-0.4 -1,-0.1 5,-0.2 -3,-0.0 -0.424 72.0 23.2-143.0 67.3 16.1 2.8 -11.0 73 6 B S S S+ 0 0 100 -2,-0.0 -2,-0.1 0, 0.0 57,-0.0 -0.029 110.2 50.2 175.1 -59.6 17.0 -0.2 -13.2 74 7 B P S S- 0 0 54 0, 0.0 59,-0.1 0, 0.0 -3,-0.1 0.940 134.5 -11.5 -68.6 -93.2 14.1 -2.2 -14.5 75 8 B S S S- 0 0 64 2,-0.0 -4,-0.1 0, 0.0 58,-0.0 0.520 89.2-127.7 -88.7 -3.5 11.5 0.1 -16.1 76 9 B S + 0 0 79 1,-0.1 -4,-0.2 0, 0.0 -5,-0.1 0.988 60.3 140.7 57.1 61.7 13.2 3.2 -14.7 77 10 B T + 0 0 69 -7,-0.0 -5,-0.2 0, 0.0 -1,-0.1 -0.311 20.8 158.8-129.9 50.9 10.1 4.7 -13.0 78 11 B P + 0 0 45 0, 0.0 -9,-0.1 0, 0.0 -6,-0.0 -0.330 11.0 157.5 -72.6 155.3 11.5 6.0 -9.8 79 12 B Q + 0 0 111 29,-0.1 -10,-0.1 -2,-0.1 30,-0.1 0.321 40.7 94.1-160.9 7.4 9.6 8.7 -7.8 80 13 B T - 0 0 11 28,-0.1 29,-0.2 8,-0.0 8,-0.1 0.067 45.7-164.2 -90.3-153.1 10.7 8.6 -4.1 81 14 B g - 0 0 46 6,-0.2 2,-0.2 27,-0.2 -12,-0.2 0.162 4.7-171.2 168.9 57.9 13.4 10.6 -2.3 82 15 B P - 0 0 8 0, 0.0 4,-0.1 0, 0.0 29,-0.1 -0.428 10.7-157.9 -64.9 126.1 14.4 9.3 1.1 83 16 B N S S- 0 0 150 -2,-0.2 3,-0.1 27,-0.1 28,-0.1 0.666 84.4 -9.5 -81.8 -13.9 16.7 11.9 2.7 84 17 B G S S+ 0 0 58 1,-0.5 2,-0.3 27,-0.1 27,-0.0 0.340 131.0 33.3-143.9 -71.5 18.3 9.2 5.0 85 18 B Q S S- 0 0 134 26,-0.1 2,-0.8 2,-0.0 -1,-0.5 -0.709 84.9-108.3 -96.7 148.1 16.6 5.8 5.1 86 19 B D + 0 0 71 -2,-0.3 2,-0.4 41,-0.1 43,-0.1 -0.611 54.5 151.3 -77.1 110.8 15.0 4.2 2.0 87 20 B I - 0 0 21 -2,-0.8 23,-0.6 23,-0.1 -6,-0.2 -0.910 28.9-156.5-143.4 115.1 11.2 4.3 2.5 88 21 B f E -D 109 0A 19 40,-0.5 38,-1.2 -2,-0.4 39,-0.9 -0.610 17.6-179.8 -87.6 149.2 8.6 4.5 -0.3 89 22 B F E -DE 108 125A 18 19,-1.7 19,-1.9 -2,-0.2 2,-0.4 -0.952 14.7-168.4-153.5 133.2 5.1 5.8 0.6 90 23 B L E -DE 107 124A 32 34,-0.8 34,-0.6 -2,-0.3 2,-0.5 -0.949 8.9-157.0-121.5 139.7 1.9 6.5 -1.3 91 24 B K E +DE 106 123A 62 15,-4.9 15,-2.7 -2,-0.4 2,-0.6 -0.931 12.2 176.7-120.9 117.0 -1.1 8.5 0.0 92 25 B A E +DE 105 122A 3 30,-0.7 29,-2.2 -2,-0.5 30,-0.8 -0.838 34.6 108.1-120.4 98.1 -4.6 7.9 -1.4 93 26 B Q E S-D 104 0A 59 11,-0.9 11,-2.2 -2,-0.6 2,-0.2 -0.920 72.7 -66.1-153.5 177.8 -7.3 10.0 0.4 94 27 B h E -D 103 0A 43 -2,-0.3 2,-0.5 9,-0.2 3,-0.1 -0.488 45.0-157.7 -73.5 142.2 -9.6 13.0 -0.1 95 28 B D - 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