==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 08-JUN-10 3NDS . COMPND 2 MOLECULE: SHORT NEUROTOXIN 1; . SOURCE 2 SYNTHETIC: YES; . AUTHOR E.A.STURA,P.DREVET,G.GREGORY,M.GALLOPIN,M.VANDAME . 62 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4181.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 27 43.5 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 . 19 30.6 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 . 1 1.6 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 . 1 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 8.1 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 0 1 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 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 L 0 0 50 0, 0.0 16,-3.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 133.4 2.6 7.0 8.2 2 2 A E E -A 16 0A 59 14,-0.3 57,-3.1 12,-0.0 58,-0.4 -0.919 360.0-176.5-109.0 147.2 1.4 5.9 11.6 3 3 A c E -A 15 0A 0 12,-2.2 12,-2.1 -2,-0.4 2,-0.1 -0.947 33.3 -95.6-134.1 162.7 2.8 7.5 14.8 4 4 A H E +A 14 0A 12 -2,-0.3 10,-0.3 10,-0.2 21,-0.3 -0.489 36.7 177.3 -69.7 147.8 2.4 7.0 18.6 5 5 A N + 0 0 58 8,-1.3 34,-0.3 -2,-0.1 9,-0.2 0.383 34.4 115.6-135.2 -0.2 -0.2 9.3 20.0 6 6 A Q - 0 0 12 7,-0.6 2,-0.3 32,-0.1 33,-0.1 -0.377 60.4-118.3 -76.4 155.2 -0.5 8.5 23.7 7 7 A Q > - 0 0 115 31,-0.1 3,-2.5 4,-0.1 31,-0.2 -0.643 57.1 -39.6 -90.5 148.4 0.4 11.0 26.4 8 8 A S T 3 S- 0 0 26 29,-2.5 28,-0.1 -2,-0.3 -2,-0.1 -0.065 121.7 -13.7 52.9-125.1 3.1 10.9 29.0 9 9 A S T 3 S+ 0 0 113 3,-0.0 -1,-0.3 2,-0.0 27,-0.0 0.148 98.2 128.5 -99.1 14.3 3.4 7.4 30.7 10 10 A Q S < S- 0 0 122 -3,-2.5 3,-0.1 1,-0.1 -4,-0.1 -0.230 74.8 -77.6 -69.7 162.2 0.2 6.0 29.3 11 11 A P - 0 0 93 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 -0.296 63.2 -95.2 -57.7 140.3 0.1 2.6 27.5 12 12 A P + 0 0 79 0, 0.0 2,-0.3 0, 0.0 50,-0.0 -0.319 52.5 166.9 -65.2 138.9 1.4 3.1 23.9 13 13 A T - 0 0 69 -3,-0.1 -8,-1.3 2,-0.0 -7,-0.6 -0.879 16.3-146.6-133.7 179.2 -1.2 3.6 21.2 14 14 A T E -A 4 0A 68 -2,-0.3 2,-0.3 -10,-0.3 -10,-0.2 -0.950 9.5-167.7-148.9 158.1 -1.1 4.8 17.6 15 15 A K E -A 3 0A 99 -12,-2.1 -12,-2.2 -2,-0.3 2,-0.5 -0.936 29.3-112.1-137.7 163.2 -2.9 6.6 14.9 16 16 A T E -A 2 0A 94 -2,-0.3 -14,-0.3 -14,-0.2 25,-0.1 -0.859 34.3-132.4 -97.7 133.8 -2.5 7.0 11.1 17 17 A a - 0 0 13 -16,-3.2 3,-0.1 -2,-0.5 7,-0.0 -0.286 30.9 -85.9 -78.1 166.1 -1.5 10.5 9.9 18 18 A S > - 0 0 93 1,-0.1 3,-1.8 2,-0.1 -1,-0.1 -0.339 62.4 -80.1 -65.9 150.6 -3.1 12.4 7.1 19 19 A P T 3 S+ 0 0 138 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.266 118.5 30.6 -54.0 140.6 -1.7 11.6 3.6 20 20 A G T 3 S+ 0 0 78 1,-0.3 2,-0.3 -3,-0.1 -2,-0.1 0.090 85.3 131.7 98.6 -20.2 1.6 13.4 2.8 21 21 A E < + 0 0 66 -3,-1.8 -1,-0.3 1,-0.2 -4,-0.1 -0.494 23.4 167.7 -70.5 127.9 2.7 13.4 6.4 22 22 A T + 0 0 82 -2,-0.3 2,-0.4 -3,-0.1 -1,-0.2 0.335 52.3 80.5-121.1 0.5 6.3 12.1 6.8 23 23 A N - 0 0 39 33,-0.1 19,-4.2 -22,-0.1 2,-0.3 -0.911 46.3-174.6-119.0 142.7 6.8 13.1 10.4 24 24 A b E -BC 41 55B 0 31,-2.5 31,-1.8 -2,-0.4 2,-0.3 -0.867 21.0-159.4-108.5 156.9 6.0 11.9 13.9 25 25 A Y E -BC 40 54B 34 15,-2.6 15,-2.1 -2,-0.3 2,-0.3 -0.956 18.0-163.9-135.5 156.5 6.8 14.0 17.0 26 26 A K E -BC 39 53B 52 27,-2.3 27,-2.7 -2,-0.3 2,-0.4 -0.987 15.6-173.3-133.8 136.3 7.4 13.7 20.7 27 27 A K E -BC 38 52B 48 11,-2.4 11,-2.7 -2,-0.3 2,-0.4 -0.996 2.2-171.2-139.5 122.7 7.3 16.9 22.9 28 28 A V E +BC 37 51B 33 23,-2.5 23,-2.9 -2,-0.4 2,-0.3 -0.961 17.5 144.1-123.0 132.2 8.2 17.1 26.6 29 29 A W E -B 36 0B 49 7,-2.2 7,-2.9 -2,-0.4 2,-0.4 -0.947 37.0-120.2-152.0 175.0 7.7 20.0 29.0 30 30 A R E +B 35 0B 175 19,-0.5 5,-0.2 -2,-0.3 2,-0.2 -0.969 34.7 152.4-121.6 136.6 6.8 20.8 32.6 31 31 A D E > -B 34 0B 42 3,-2.5 3,-1.9 -2,-0.4 -2,-0.0 -0.755 65.1 -64.0-141.7-165.8 3.9 22.9 33.8 32 32 A H T 3 S+ 0 0 177 1,-0.3 3,-0.1 -2,-0.2 -2,-0.0 0.756 129.9 57.9 -58.1 -23.0 1.8 23.1 37.0 33 33 A R T 3 S- 0 0 149 1,-0.3 2,-0.3 3,-0.0 -1,-0.3 0.661 116.6-107.5 -78.6 -17.9 0.4 19.6 36.2 34 34 A G E < -B 31 0B 18 -3,-1.9 -3,-2.5 2,-0.0 2,-0.4 -0.924 69.1 -14.7 122.4-151.7 3.8 18.0 36.2 35 35 A T E -B 30 0B 84 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.769 64.4-163.9 -91.4 129.4 5.8 16.7 33.2 36 36 A I E -B 29 0B 16 -7,-2.9 -7,-2.2 -2,-0.4 2,-0.5 -0.949 8.1-168.8-113.3 136.0 3.7 16.3 30.1 37 37 A I E -B 28 0B 34 -2,-0.4 -29,-2.5 -9,-0.2 2,-0.4 -0.994 5.8-170.6-119.7 127.4 4.7 14.3 27.0 38 38 A E E -B 27 0B 69 -11,-2.7 -11,-2.4 -2,-0.5 2,-0.4 -0.947 3.6-173.0-115.9 139.8 2.6 14.7 23.8 39 39 A R E +B 26 0B 23 -2,-0.4 2,-0.3 -34,-0.3 -13,-0.2 -0.983 23.4 109.0-131.8 140.1 3.1 12.4 20.8 40 40 A G E -B 25 0B 2 -15,-2.1 -15,-2.6 -2,-0.4 2,-0.3 -0.919 57.9 -37.2-175.4-161.2 1.6 12.6 17.4 41 41 A c E S+B 24 0B 27 -2,-0.3 -17,-0.3 -17,-0.3 2,-0.1 -0.676 92.8 13.2 -86.0 142.8 1.9 13.3 13.6 42 42 A G S S- 0 0 7 -19,-4.2 13,-0.2 -2,-0.3 -2,-0.2 -0.423 80.3 -94.0 91.3-165.9 4.1 16.0 12.1 43 43 A d - 0 0 63 -2,-0.1 -1,-0.1 -20,-0.1 11,-0.1 -0.840 29.6-154.7-157.5 111.5 6.8 18.1 13.7 44 44 A P - 0 0 52 0, 0.0 3,-0.1 0, 0.0 2,-0.0 -0.282 37.6 -79.4 -80.3 171.7 6.3 21.5 15.3 45 45 A T - 0 0 114 1,-0.1 2,-0.3 -2,-0.1 0, 0.0 -0.325 51.4 -94.2 -68.5 153.7 9.0 24.2 15.6 46 46 A V - 0 0 123 6,-0.0 -1,-0.1 -2,-0.0 5,-0.1 -0.544 48.5-173.3 -67.3 129.7 11.6 24.1 18.4 47 47 A K > - 0 0 112 3,-0.3 3,-1.6 -2,-0.3 2,-0.1 -0.956 29.1-103.2-129.6 144.2 10.5 26.2 21.4 48 48 A P T 3 S+ 0 0 125 0, 0.0 3,-0.1 0, 0.0 0, 0.0 -0.423 107.5 25.8 -65.7 141.6 12.3 27.2 24.6 49 49 A G T 3 S+ 0 0 72 1,-0.2 -19,-0.5 -2,-0.1 2,-0.4 0.368 107.2 92.0 88.5 -4.8 11.1 25.2 27.6 50 50 A I < - 0 0 50 -3,-1.6 2,-0.6 -21,-0.1 -3,-0.3 -0.982 65.3-146.1-125.0 132.3 10.1 22.2 25.4 51 51 A K E -C 28 0B 125 -23,-2.9 -23,-2.5 -2,-0.4 2,-0.4 -0.901 26.6-171.5 -95.6 120.0 12.2 19.2 24.4 52 52 A L E +C 27 0B 37 -2,-0.6 2,-0.4 -25,-0.2 -25,-0.2 -0.911 16.1 179.0-118.3 136.2 11.3 18.1 20.9 53 53 A N E -C 26 0B 75 -27,-2.7 -27,-2.3 -2,-0.4 2,-0.3 -1.000 8.7-174.2-128.9 136.7 12.2 15.0 18.9 54 54 A d E +C 25 0B 47 -2,-0.4 2,-0.3 -29,-0.2 -29,-0.2 -0.964 5.0 173.0-123.7 160.2 10.9 14.3 15.4 55 55 A e E -C 24 0B 33 -31,-1.8 -31,-2.5 -2,-0.3 -13,-0.2 -0.923 29.0-136.4-157.5 168.4 11.3 11.3 13.0 56 56 A T + 0 0 88 -2,-0.3 2,-0.3 -33,-0.2 -33,-0.1 0.090 68.7 84.2-127.4 24.3 10.0 10.0 9.7 57 57 A T S > S- 0 0 93 1,-0.1 3,-1.9 -33,-0.1 4,-0.2 -0.929 87.9 -71.8-127.5 157.5 9.3 6.3 10.0 58 58 A D T 3 S- 0 0 95 -2,-0.3 -55,-0.2 1,-0.3 -2,-0.1 -0.077 112.2 -10.8 -47.4 128.8 6.2 4.3 11.3 59 59 A K T 3 S+ 0 0 117 -57,-3.1 3,-0.3 -44,-0.2 -1,-0.3 0.745 89.5 142.5 56.9 27.9 5.7 4.5 15.1 60 60 A e < + 0 0 41 -3,-1.9 2,-0.5 -58,-0.4 -1,-0.1 0.589 49.7 74.6 -77.7 -11.4 9.1 6.1 15.5 61 61 A N 0 0 6 1,-0.2 -1,-0.2 -4,-0.2 -36,-0.1 -0.329 360.0 360.0-102.2 51.4 8.1 8.5 18.3 62 62 A N 0 0 96 -2,-0.5 -1,-0.2 -3,-0.3 -2,-0.1 0.770 360.0 360.0 -85.0 360.0 7.7 6.4 21.4