==== 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 07-DEC-94 1SHI . COMPND 2 MOLECULE: NEUROTOXIN I; . SOURCE 2 ORGANISM_SCIENTIFIC: STICHODACTYLA HELIANTHUS; . AUTHOR P.K.PALLAGHY,T.R.DYKE,R.S.NORTON . 48 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3827.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 17 35.4 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 . 7 14.6 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 2.1 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-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 . 5 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 6.2 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 . 2 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 86 0, 0.0 21,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 89.1 5.0 -1.5 7.0 2 2 A A + 0 0 58 18,-0.2 18,-0.2 1,-0.2 16,-0.1 -0.126 360.0 163.4 -44.1 135.0 2.3 1.1 6.1 3 3 A a - 0 0 30 16,-1.2 17,-0.2 14,-0.1 -1,-0.2 0.237 39.6-127.9-141.6 10.5 3.2 2.5 2.7 4 4 A K - 0 0 48 15,-0.9 16,-0.1 11,-0.1 2,-0.1 0.129 48.0 -53.9 59.1 172.4 -0.1 4.1 1.5 5 5 A b > - 0 0 7 14,-0.2 3,-0.7 1,-0.1 4,-0.2 -0.432 53.9-106.0 -79.6 158.1 -1.5 3.3 -1.9 6 6 A D T 3 S- 0 0 99 27,-0.4 -1,-0.1 1,-0.3 28,-0.1 0.811 113.6 -2.7 -54.2 -25.2 0.7 3.7 -5.0 7 7 A D T 3 S+ 0 0 120 26,-0.2 -1,-0.3 1,-0.0 -3,-0.1 -0.286 75.2 145.3-165.7 69.7 -1.5 6.8 -5.7 8 8 A E S < S- 0 0 74 -3,-0.7 -2,-0.1 1,-0.3 -4,-0.0 0.594 78.5 -47.8 -87.4 -9.2 -4.3 7.4 -3.3 9 9 A G - 0 0 38 -4,-0.2 -1,-0.3 1,-0.2 0, 0.0 -0.961 58.9 -84.7 164.0-178.2 -3.9 11.2 -3.6 10 10 A P S S+ 0 0 115 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.914 73.1 110.1 -80.5 -91.1 -1.5 14.1 -3.6 11 11 A D - 0 0 96 1,-0.1 4,-0.1 2,-0.1 -2,-0.0 -0.002 44.2-166.4 43.2-155.8 -0.7 15.3 -0.1 12 12 A I S S+ 0 0 163 2,-0.4 -1,-0.1 0, 0.0 -3,-0.0 -0.042 75.9 42.4 171.8 -52.2 2.8 14.5 1.0 13 13 A R S S+ 0 0 235 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 0.678 118.8 42.6 -90.4 -17.8 3.3 15.0 4.8 14 14 A T + 0 0 80 2,-0.0 -2,-0.4 3,-0.0 0, 0.0 -0.670 62.9 157.5-119.2 177.0 -0.1 13.3 5.6 15 15 A A - 0 0 35 -2,-0.2 -11,-0.1 -4,-0.1 -4,-0.0 -0.768 48.1-117.0 166.9 146.9 -1.9 10.3 4.4 16 16 A P - 0 0 83 0, 0.0 -12,-0.1 0, 0.0 -1,-0.0 0.215 51.2-121.9 -82.0 14.6 -4.6 7.7 5.4 17 17 A L + 0 0 109 1,-0.2 -14,-0.1 -15,-0.1 -2,-0.0 0.939 49.9 165.6 43.5 57.5 -2.0 4.9 5.2 18 18 A T + 0 0 24 -13,-0.1 2,-0.4 -15,-0.1 -1,-0.2 0.143 49.5 83.1 -89.3 23.5 -4.1 3.1 2.6 19 19 A G - 0 0 1 -14,-0.1 -16,-1.2 26,-0.1 -15,-0.9 -0.971 57.5-168.1-128.1 142.0 -1.1 0.8 1.8 20 20 A T B -A 44 0A 55 24,-2.2 24,-2.0 -2,-0.4 2,-0.6 -0.988 11.2-148.8-131.2 133.2 0.1 -2.3 3.6 21 21 A V - 0 0 14 -2,-0.4 2,-0.6 22,-0.2 22,-0.1 -0.867 14.8-173.0-103.0 118.2 3.5 -4.1 3.2 22 22 A D - 0 0 102 -2,-0.6 2,-0.9 -21,-0.1 20,-0.4 -0.922 26.6-127.9-112.9 118.5 3.3 -7.9 3.7 23 23 A L S S+ 0 0 126 -2,-0.6 2,-0.3 1,-0.2 18,-0.1 -0.447 93.3 23.3 -63.8 103.7 6.7 -9.8 3.7 24 24 A G S S- 0 0 70 -2,-0.9 2,-0.3 0, 0.0 -1,-0.2 -0.702 116.9 -43.3 143.7 -89.6 5.9 -12.5 1.2 25 25 A S - 0 0 86 -2,-0.3 19,-0.0 17,-0.0 -2,-0.0 -0.975 60.7 -81.9-169.8 157.4 3.1 -11.8 -1.4 26 26 A c - 0 0 41 -2,-0.3 2,-0.3 1,-0.1 -5,-0.0 -0.172 46.5-158.8 -61.7 162.1 -0.4 -10.3 -1.6 27 27 A N > - 0 0 114 1,-0.1 3,-0.7 0, 0.0 -1,-0.1 -0.871 29.8 -68.8-137.8 172.2 -3.3 -12.6 -0.6 28 28 A A T 3 S+ 0 0 96 -2,-0.3 -1,-0.1 1,-0.2 3,-0.1 -0.112 115.5 44.0 -56.5 161.9 -7.1 -12.9 -1.2 29 29 A G T 3 S+ 0 0 48 1,-0.3 2,-0.3 17,-0.0 -1,-0.2 0.622 103.8 90.7 76.2 8.9 -9.2 -10.2 0.4 30 30 A W < - 0 0 64 -3,-0.7 2,-0.4 16,-0.2 -1,-0.3 -0.825 64.4-145.4-129.9 170.8 -6.6 -7.6 -0.7 31 31 A E E -B 45 0A 125 14,-0.8 14,-1.1 -2,-0.3 17,-0.1 -0.850 27.1-119.4-142.5 105.0 -6.1 -5.4 -3.8 32 32 A K E -B 44 0A 128 -2,-0.4 12,-0.2 12,-0.2 3,-0.1 -0.132 30.8-178.6 -42.1 119.5 -2.6 -4.7 -5.1 33 33 A b + 0 0 22 10,-1.4 -27,-0.4 1,-0.3 2,-0.4 0.630 68.9 35.5 -99.9 -16.4 -2.4 -0.8 -4.9 34 34 A A S S- 0 0 4 9,-1.1 9,-0.4 -28,-0.1 -1,-0.3 -0.977 75.8-131.3-140.0 126.4 1.1 -0.6 -6.3 35 35 A S S S- 0 0 100 -2,-0.4 2,-0.2 -3,-0.1 -1,-0.1 0.818 95.3 -22.3 -44.5 -26.7 2.6 -2.7 -9.1 36 36 A Y - 0 0 123 6,-0.1 6,-0.1 7,-0.1 -3,-0.1 -0.637 59.2-165.5-155.2-146.0 5.5 -2.9 -6.6 37 37 A Y + 0 0 109 1,-0.4 5,-0.2 -2,-0.2 2,-0.2 -0.332 61.3 6.4-177.5 -91.3 6.9 -1.0 -3.6 38 38 A T B > S-C 41 0B 43 3,-1.6 3,-0.9 4,-0.1 -1,-0.4 -0.529 75.6-100.8-108.0 178.7 10.4 -1.6 -2.2 39 39 A I T 3 S+ 0 0 156 1,-0.2 3,-0.1 -2,-0.2 -1,-0.1 0.645 124.6 28.9 -75.3 -10.8 13.3 -3.8 -3.4 40 40 A I T 3 S+ 0 0 127 1,-0.1 2,-0.3 2,-0.1 -1,-0.2 -0.040 125.0 32.8-137.8 34.8 12.3 -6.4 -0.8 41 41 A A B < -C 38 0B 14 -3,-0.9 -3,-1.6 -18,-0.1 -4,-0.2 -0.965 59.9-142.2-177.1 162.1 8.5 -5.9 -0.3 42 42 A D - 0 0 31 -20,-0.4 2,-0.2 -2,-0.3 -5,-0.1 -0.226 19.3-123.4-116.3-151.8 5.3 -4.9 -2.2 43 43 A a + 0 0 2 -9,-0.4 -10,-1.4 -22,-0.1 -9,-1.1 -0.626 26.8 176.7-164.0 98.1 2.2 -2.9 -1.1 44 44 A c E -AB 20 32A 8 -24,-2.0 -24,-2.2 -12,-0.2 2,-0.5 -0.539 25.8-129.7 -99.9 170.4 -1.3 -4.2 -1.3 45 45 A R E - B 0 31A 44 -14,-1.1 2,-1.4 -26,-0.2 -14,-0.8 -0.891 17.4-132.1-124.4 104.1 -4.6 -2.5 -0.2 46 46 A K S S- 0 0 137 -2,-0.5 -16,-0.2 1,-0.2 -18,-0.0 -0.262 80.4 -48.4 -53.5 89.0 -6.8 -4.6 2.1 47 47 A K 0 0 152 -2,-1.4 -1,-0.2 1,-0.1 -17,-0.1 0.913 360.0 360.0 41.9 87.7 -10.0 -3.8 0.1 48 48 A K 0 0 185 -3,-0.5 -1,-0.1 -17,-0.1 -2,-0.1 -0.158 360.0 360.0 44.5 360.0 -9.7 -0.1 -0.3