==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER NEUROTOXIN 03-MAY-90 1SH1 . COMPND 2 MOLECULE: NEUROTOXIN I; . SOURCE 2 ORGANISM_SCIENTIFIC: STICHODACTYLA HELIANTHUS; . AUTHOR R.H.FOGH,R.S.NORTON . 48 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3359.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 35 72.9 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 37.5 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 . 1 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 2.1 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 . 11 22.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 4.2 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 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 A 0 0 99 0, 0.0 20,-1.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 140.2 2.0 -0.9 0.1 2 2 A A E -A 20 0A 75 18,-0.2 2,-0.3 15,-0.1 18,-0.2 -0.539 360.0-173.0 -76.9 121.9 3.3 -0.3 -3.4 3 3 A a E -A 19 0A 0 16,-3.1 15,-1.5 -2,-0.4 16,-1.4 -0.863 23.6-116.9-117.0 146.2 4.8 3.2 -4.0 4 4 A K E -A 17 0A 128 -2,-0.3 2,-0.5 13,-0.2 13,-0.2 -0.609 34.5-123.1 -87.0 140.3 6.0 4.9 -7.2 5 5 A b + 0 0 6 11,-1.6 29,-0.2 -2,-0.3 3,-0.2 -0.779 31.2 178.5-101.8 129.1 9.6 5.8 -7.5 6 6 A D S S+ 0 0 117 27,-1.6 2,-2.0 -2,-0.5 28,-0.2 0.927 93.2 59.4 -76.4 -48.5 11.4 9.1 -8.1 7 7 A D S S- 0 0 92 26,-2.4 2,-2.0 1,-0.1 -1,-0.2 -0.591 80.9-173.8 -82.0 72.1 14.8 7.2 -7.8 8 8 A E - 0 0 80 -2,-2.0 4,-0.1 -3,-0.2 -1,-0.1 -0.578 10.7-168.1 -77.9 73.0 13.8 4.9 -10.7 9 9 A G - 0 0 22 -2,-2.0 3,-0.1 2,-0.1 -4,-0.1 -0.285 35.3-100.3 -58.8 157.7 16.8 2.6 -10.4 10 10 A P S S+ 0 0 118 0, 0.0 2,-1.7 0, 0.0 -1,-0.1 0.634 101.5 91.6 -58.2 -13.0 17.7 0.0 -13.1 11 11 A D + 0 0 45 2,-0.0 2,-1.1 1,-0.0 3,-0.1 -0.165 50.1 163.8 -88.7 50.5 16.1 -2.9 -11.2 12 12 A I + 0 0 84 -2,-1.7 6,-0.1 1,-0.2 -4,-0.0 -0.540 5.0 160.3 -76.1 89.6 12.6 -2.7 -12.7 13 13 A R S S- 0 0 177 -2,-1.1 -1,-0.2 2,-0.2 5,-0.1 0.647 79.5 -4.6 -72.3 -32.6 11.2 -6.0 -11.7 14 14 A T S S- 0 0 104 1,-0.5 4,-0.1 -3,-0.1 -2,-0.1 0.543 111.2 -54.5-125.3 -83.1 7.6 -4.7 -12.3 15 15 A A S S- 0 0 40 2,-0.7 -1,-0.5 0, 0.0 -2,-0.2 -0.692 74.0 -63.4-150.4-171.0 6.8 -1.1 -13.2 16 16 A P S > S+ 0 0 67 0, 0.0 -11,-1.6 0, 0.0 2,-1.2 0.732 120.4 86.1 -54.7 -30.2 7.5 2.4 -11.7 17 17 A L E 3 +A 4 0A 93 -13,-0.2 -2,-0.7 1,-0.2 -13,-0.2 -0.750 54.7 111.6 -73.2 87.5 5.4 0.8 -8.9 18 18 A T E 3 + 0 0 27 -15,-1.5 28,-0.3 -2,-1.2 -1,-0.2 0.465 45.4 91.5-127.0 -39.8 8.3 -0.8 -7.2 19 19 A G E < -A 3 0A 1 -16,-1.4 -16,-3.1 -3,-0.5 2,-0.4 -0.182 62.1-139.3 -66.0 152.8 8.9 1.0 -3.8 20 20 A T E -AB 2 44A 47 24,-3.0 24,-2.5 -18,-0.2 2,-0.8 -0.922 22.7-111.9-114.6 140.8 7.3 -0.1 -0.5 21 21 A V E - B 0 43A 40 -20,-1.8 2,-0.4 -2,-0.4 22,-0.2 -0.722 40.3-167.9 -71.2 103.6 5.9 2.3 2.0 22 22 A D E - B 0 42A 28 20,-3.2 20,-2.6 -2,-0.8 2,-0.4 -0.846 22.1-112.6-101.6 135.4 8.3 1.9 5.0 23 23 A L E S- B 0 41A 139 -2,-0.4 2,-1.5 18,-0.2 18,-0.3 -0.601 77.7 -30.8 -79.7 129.9 7.4 3.4 8.4 24 24 A G S S- 0 0 51 16,-2.6 2,-0.1 -2,-0.4 -2,-0.1 -0.642 128.3 -0.8 69.2 -79.4 9.5 6.3 9.8 25 25 A S S S- 0 0 82 -2,-1.5 2,-0.3 16,-0.1 17,-0.2 -0.259 84.0 -85.0-122.1-167.6 12.7 5.4 8.1 26 26 A c - 0 0 32 -2,-0.1 3,-0.1 17,-0.1 2,-0.1 -0.824 33.5-124.6-115.5 154.3 14.2 2.7 5.8 27 27 A N > - 0 0 106 -2,-0.3 3,-2.5 1,-0.2 2,-0.1 -0.263 44.3 -67.6 -95.4 166.7 15.7 -0.8 6.4 28 28 A A T 3 S+ 0 0 82 1,-0.3 -1,-0.2 -2,-0.1 3,-0.1 -0.384 126.2 14.1 -57.5 120.2 19.0 -2.4 5.6 29 29 A G T 3 S+ 0 0 44 1,-0.2 18,-1.8 -2,-0.1 2,-0.7 0.406 101.6 113.5 85.2 5.4 19.1 -2.9 1.8 30 30 A W E < -C 46 0A 54 -3,-2.5 2,-0.3 16,-0.2 16,-0.3 -0.901 48.6-169.8-112.4 103.4 16.2 -0.6 1.3 31 31 A E E -C 45 0A 115 14,-2.5 14,-2.9 -2,-0.7 2,-0.2 -0.692 33.6 -85.0-100.0 145.0 17.3 2.6 -0.5 32 32 A K E +C 44 0A 84 -2,-0.3 12,-0.2 12,-0.2 3,-0.2 -0.300 45.7 162.8 -59.3 116.9 15.2 5.8 -1.0 33 33 A b E S+ 0 0 1 10,-2.8 -26,-2.4 1,-0.3 -27,-1.6 0.737 90.2 8.6 -94.0 -52.9 12.8 5.8 -3.9 34 34 A A E S-C 43 0A 6 9,-1.9 9,-2.7 -29,-0.2 -1,-0.3 -0.878 79.0-153.7-132.3 98.3 10.7 8.7 -2.7 35 35 A S E S+ 0 0 77 -2,-0.3 2,-0.3 -3,-0.2 -1,-0.0 0.786 82.6 21.0 -44.3 -43.0 12.6 10.0 0.3 36 36 A Y E + 0 0 147 6,-0.1 6,-0.2 1,-0.1 -1,-0.1 -0.974 64.8 154.7-126.9 139.1 9.4 11.4 1.9 37 37 A Y E - 0 0 114 4,-1.5 2,-0.3 1,-0.5 5,-0.2 0.493 64.6 -4.4-121.0 -76.1 5.8 10.2 1.0 38 38 A T E > S-C 41 0A 70 3,-1.8 3,-3.0 0, 0.0 -1,-0.5 -0.855 93.1 -69.8-125.2 157.5 3.3 10.7 3.8 39 39 A I T 3 S+ 0 0 144 -2,-0.3 -2,-0.0 1,-0.3 0, 0.0 0.557 126.6 5.6 -7.0 -75.4 3.5 12.0 7.4 40 40 A I T 3 S+ 0 0 115 -4,-0.0 -16,-2.6 2,-0.0 2,-0.3 -0.128 118.8 84.1-115.7 37.6 5.4 9.1 9.1 41 41 A A E < -BC 23 38A 7 -3,-3.0 -3,-1.8 -18,-0.3 -4,-1.5 -0.992 49.2-174.2-146.8 133.4 6.1 7.0 6.0 42 42 A D E -B 22 0A 8 -20,-2.6 -20,-3.2 -2,-0.3 2,-0.7 -0.837 29.2-111.8-122.0 156.2 8.8 7.0 3.3 43 43 A a E +BC 21 34A 0 -9,-2.7 -10,-2.8 -2,-0.3 -9,-1.9 -0.834 37.1 178.4-100.2 116.2 9.2 5.0 0.1 44 44 A c E -BC 20 32A 0 -24,-2.5 -24,-3.0 -2,-0.7 2,-0.5 -0.877 19.0-146.2-122.8 141.3 12.1 2.5 -0.0 45 45 A R E - C 0 31A 24 -14,-2.9 -14,-2.5 -2,-0.3 2,-1.1 -0.955 15.9-135.1-106.9 118.8 13.2 0.1 -2.7 46 46 A K E + C 0 30A 107 -2,-0.5 2,-0.4 -28,-0.3 -16,-0.2 -0.744 40.9 174.1 -74.2 96.8 14.8 -3.3 -1.7 47 47 A K 0 0 69 -18,-1.8 -2,-0.0 -2,-1.1 0, 0.0 -0.926 360.0 360.0-113.8 135.6 17.6 -3.2 -4.2 48 48 A K 0 0 191 -2,-0.4 -1,-0.1 -18,-0.0 -18,-0.0 0.774 360.0 360.0 -88.3 360.0 20.5 -5.7 -4.5