==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER NEUROTOXIN 03-MAY-90 2SH1 . 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) . 3225.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 34 70.8 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 . 17 35.4 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 . 2 4.2 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 . 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 1 0 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 96 0, 0.0 20,-2.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 133.2 1.6 -1.2 -0.1 2 2 A A E -A 20 0A 77 18,-0.2 2,-0.3 15,-0.1 18,-0.2 -0.370 360.0-173.7 -65.8 131.1 3.0 -0.4 -3.5 3 3 A a E - 0 0 0 16,-3.0 15,-1.8 -2,-0.1 16,-0.5 -0.934 28.3-102.4-132.5 148.8 4.3 3.2 -3.9 4 4 A K E -A 17 0A 131 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.493 42.6-170.5 -71.9 130.4 5.6 5.5 -6.6 5 5 A b + 0 0 6 11,-1.5 29,-0.2 -2,-0.2 3,-0.1 -0.988 29.7 177.3-133.6 147.4 9.4 5.9 -6.7 6 6 A D S S+ 0 0 68 27,-2.5 2,-0.4 -2,-0.3 28,-0.2 0.583 77.4 57.8-114.3 -28.8 12.0 8.1 -8.4 7 7 A D + 0 0 71 26,-2.3 2,-2.1 6,-0.1 38,-0.2 -0.590 58.4 178.7-115.3 71.8 15.3 7.0 -7.0 8 8 A E - 0 0 5 4,-2.3 3,-0.2 -2,-0.4 24,-0.1 -0.537 50.4-103.7 -75.6 73.1 15.7 3.2 -7.7 9 9 A G S S+ 0 0 20 -2,-2.1 3,-0.4 39,-0.5 39,-0.2 0.014 99.3 0.5 48.6-112.1 19.1 2.8 -6.1 10 10 A P S S+ 0 0 101 0, 0.0 2,-1.8 0, 0.0 -1,-0.2 0.992 139.2 47.6 -62.7 -55.0 21.7 2.6 -9.0 11 11 A D S S+ 0 0 116 -3,-0.2 4,-0.4 1,-0.2 -3,-0.3 -0.403 80.4 177.8 -96.6 68.7 19.2 3.0 -11.8 12 12 A I + 0 0 90 -2,-1.8 -4,-2.3 -3,-0.4 2,-1.1 0.770 62.9 31.4 -38.4 -81.2 17.3 5.9 -10.4 13 13 A R S S+ 0 0 126 -6,-0.2 -1,-0.2 1,-0.1 -7,-0.1 -0.789 94.2 91.3 -93.5 85.8 14.6 7.1 -12.8 14 14 A T S S+ 0 0 89 -2,-1.1 -1,-0.1 1,-0.1 -2,-0.1 0.187 81.6 30.1-126.8 -77.6 13.5 3.9 -14.5 15 15 A A - 0 0 44 -4,-0.4 -1,-0.1 1,-0.2 -10,-0.1 -0.811 63.0-168.9-102.1 106.2 10.6 1.9 -12.9 16 16 A P S > S+ 0 0 77 0, 0.0 -11,-1.5 0, 0.0 2,-1.0 0.986 72.6 51.3 -61.8 -74.3 8.1 4.2 -11.1 17 17 A L E 3 S+A 4 0A 120 -13,-0.2 -13,-0.2 1,-0.2 -15,-0.1 -0.549 80.4 101.2 -76.2 93.9 5.8 2.0 -9.1 18 18 A T E 3 + 0 0 40 -15,-1.8 -1,-0.2 -2,-1.0 -14,-0.2 0.438 48.8 92.7-136.0 -60.5 8.3 -0.1 -7.2 19 19 A G E < - 0 0 0 -3,-0.5 -16,-3.0 -16,-0.5 2,-0.4 0.020 62.4-133.2 -45.0 150.6 8.8 1.1 -3.6 20 20 A T E -AB 2 44A 44 24,-2.3 24,-1.8 -18,-0.2 2,-0.6 -0.914 28.2-104.9-109.0 139.8 6.9 -0.1 -0.6 21 21 A V E + B 0 43A 50 -20,-2.2 2,-0.3 -2,-0.4 22,-0.2 -0.614 50.4 174.7 -67.0 108.5 5.3 2.2 2.1 22 22 A D E - B 0 42A 35 20,-3.5 20,-2.6 -2,-0.6 2,-0.6 -0.780 35.3 -96.8-111.7 163.9 7.6 1.9 5.1 23 23 A L E S- B 0 41A 122 -2,-0.3 2,-1.6 18,-0.2 18,-0.2 -0.773 72.6 -55.6 -98.5 116.4 7.6 3.8 8.4 24 24 A G S S+ 0 0 40 16,-1.7 2,-0.3 -2,-0.6 -2,-0.1 -0.446 119.1 21.0 62.6 -80.9 9.8 6.9 8.7 25 25 A S S S- 0 0 97 -2,-1.6 2,-0.3 15,-0.1 -2,-0.2 -0.926 73.3-129.0-125.4 146.2 13.3 5.4 7.8 26 26 A c - 0 0 33 -2,-0.3 2,-0.2 4,-0.1 6,-0.1 -0.622 19.6-116.0-100.3 146.1 14.4 2.2 6.0 27 27 A N > - 0 0 127 -2,-0.3 3,-2.4 1,-0.1 -1,-0.1 -0.508 51.4 -79.2 -72.8 146.2 16.9 -0.5 7.0 28 28 A A T 3 S+ 0 0 89 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 -0.116 123.5 39.4 -47.4 124.5 20.1 -1.0 5.0 29 29 A G T 3 S+ 0 0 12 -3,-0.1 18,-3.3 16,-0.1 2,-1.0 -0.471 94.0 91.1 118.1 -47.4 19.1 -2.9 1.8 30 30 A W E < S-C 46 0A 81 -3,-2.4 2,-0.4 16,-0.2 16,-0.3 -0.660 74.0-147.8 -84.5 98.1 15.9 -0.9 1.4 31 31 A E E -C 45 0A 88 14,-2.7 14,-2.4 -2,-1.0 2,-1.0 -0.612 17.2-117.9 -76.5 116.7 16.9 2.0 -0.9 32 32 A K E +C 44 0A 79 -2,-0.4 3,-0.4 12,-0.2 12,-0.2 -0.470 44.3 163.9 -57.0 96.3 15.0 5.2 -0.3 33 33 A b E S+ 0 0 0 10,-1.5 -27,-2.5 -2,-1.0 -26,-2.3 0.601 84.2 19.5 -94.5 -28.3 13.4 5.7 -3.7 34 34 A A E S-C 43 0A 8 9,-2.3 9,-3.2 -29,-0.2 -1,-0.4 -0.764 81.7-165.3-134.2 90.5 10.8 8.2 -2.4 35 35 A S E S+ 0 0 76 -3,-0.4 2,-0.3 7,-0.2 -9,-0.1 0.729 77.1 19.7 -49.2 -39.8 12.6 9.2 0.8 36 36 A Y E + 0 0 151 6,-0.1 6,-0.2 1,-0.1 -1,-0.1 -0.975 63.5 156.7-130.5 140.6 9.4 10.9 2.1 37 37 A Y E - 0 0 79 4,-2.4 2,-0.3 1,-0.5 5,-0.2 0.590 63.3 -9.7-121.7 -67.3 5.9 10.2 0.9 38 38 A T E > S-C 41 0A 68 3,-1.8 3,-3.1 0, 0.0 -1,-0.5 -0.858 100.5 -43.8-135.3 168.0 3.2 11.0 3.5 39 39 A I T 3 S- 0 0 139 1,-0.3 0, 0.0 -2,-0.3 0, 0.0 0.379 129.3 -15.2 9.2 -88.1 2.9 12.1 7.2 40 40 A I T 3 S+ 0 0 112 -4,-0.0 -16,-1.7 2,-0.0 2,-0.4 -0.136 117.1 104.6-124.2 37.5 5.5 9.6 8.8 41 41 A A E < -BC 23 38A 8 -3,-3.1 -4,-2.4 -18,-0.2 -3,-1.8 -0.949 41.9-179.8-127.7 138.9 5.7 7.2 5.8 42 42 A D E -B 22 0A 0 -20,-2.6 -20,-3.5 -2,-0.4 2,-0.5 -0.878 23.2-120.9-130.5 163.5 8.4 6.8 3.2 43 43 A a E +BC 21 34A 0 -9,-3.2 -9,-2.3 -2,-0.3 -10,-1.5 -0.927 29.3 174.7-123.9 122.0 9.0 4.5 0.1 44 44 A c E -BC 20 32A 0 -24,-1.8 -24,-2.3 -2,-0.5 2,-0.4 -0.891 18.7-153.2-126.4 147.6 11.9 2.1 -0.4 45 45 A R E - C 0 31A 44 -14,-2.4 -14,-2.7 -2,-0.3 2,-0.5 -0.971 35.2-106.7-118.3 134.6 12.9 -0.6 -2.9 46 46 A K E S- C 0 30A 76 -2,-0.4 2,-2.7 -16,-0.3 -16,-0.2 -0.515 80.1 -47.8 -71.2 108.9 15.1 -3.6 -2.0 47 47 A K 0 0 148 -18,-3.3 -1,-0.2 -2,-0.5 -18,-0.1 -0.282 360.0 360.0 65.1 -46.4 18.6 -3.0 -3.4 48 48 A K 0 0 142 -2,-2.7 -39,-0.5 -39,-0.2 -3,-0.2 -0.045 360.0 360.0 -55.1 360.0 17.4 -2.0 -7.0