==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER POSTSYNAPTIC NEUROTOXIN 26-SEP-94 1NTN . COMPND 2 MOLECULE: NEUROTOXIN I; . SOURCE 2 ORGANISM_SCIENTIFIC: NAJA OXIANA; . AUTHOR A.M.MIKHAILOV,A.V.NICKITENKO,B.K.VAINSHTEIN,C.BETZEL, . 72 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5053.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 31 43.1 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 . 20 27.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.4 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 . 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 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.4 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 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 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 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 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 I 0 0 38 0, 0.0 13,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 162.9 39.2 11.0 37.5 2 2 A T E -A 13 0A 36 11,-0.2 60,-2.5 17,-0.1 61,-0.4 -0.902 360.0-179.3-106.5 147.7 38.8 7.6 39.2 3 3 A a E -A 12 0A 0 9,-2.4 9,-2.4 -2,-0.4 2,-0.2 -0.976 30.8-103.2-140.7 166.1 36.2 7.3 42.0 4 4 A Y E -A 11 0A 66 -2,-0.3 2,-0.4 7,-0.2 7,-0.2 -0.533 38.8-153.8 -84.4 144.2 34.9 4.8 44.5 5 5 A K E > > -A 10 0A 36 5,-2.8 5,-0.6 -2,-0.2 3,-0.6 -0.990 5.8-125.2-134.2 127.0 31.5 3.3 43.6 6 6 A T T 3 5S+ 0 0 41 34,-1.8 33,-0.1 -2,-0.4 4,-0.0 -0.530 80.5 63.9 -83.2 159.4 28.8 1.8 45.7 7 7 A P T 3 5S- 0 0 129 0, 0.0 2,-0.3 0, 0.0 -1,-0.3 -0.946 129.0 -1.0 -77.9 -1.9 27.1 -0.7 45.8 8 8 A I T < 5S- 0 0 141 -3,-0.6 -2,-0.1 2,-0.0 -3,-0.0 -0.697 101.5 -96.2-153.7 92.0 30.3 -2.9 46.7 9 9 A I T 5 + 0 0 56 -2,-0.3 2,-0.3 -5,-0.1 -3,-0.2 0.453 62.0 146.0 -20.7 123.1 33.3 -0.7 46.8 10 10 A T E < -A 5 0A 79 -5,-0.6 -5,-2.8 -7,-0.1 2,-0.5 -0.899 42.8-126.2-151.7 159.0 35.3 -0.6 43.6 11 11 A S E +A 4 0A 49 -2,-0.3 2,-0.3 -7,-0.2 -7,-0.2 -0.994 37.5 168.9-115.8 120.9 37.3 2.2 42.0 12 12 A E E -A 3 0A 113 -9,-2.4 -9,-2.4 -2,-0.5 2,-0.2 -0.942 38.9 -97.7-134.8 157.4 36.4 3.0 38.4 13 13 A T E -A 2 0A 104 -2,-0.3 -11,-0.2 -11,-0.2 2,-0.2 -0.535 38.8-130.4 -73.3 139.9 37.1 5.6 35.8 14 14 A b - 0 0 9 -13,-2.3 3,-0.1 -2,-0.2 -1,-0.1 -0.473 33.9 -93.0 -85.6 158.5 34.3 8.2 35.4 15 15 A A > - 0 0 55 1,-0.2 3,-2.1 -2,-0.2 -1,-0.1 -0.328 56.4 -80.9 -67.4 159.7 33.1 8.9 31.9 16 16 A P T 3 S+ 0 0 137 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.244 121.9 37.9 -57.4 140.3 34.7 11.8 30.1 17 17 A G T 3 S+ 0 0 49 1,-0.2 2,-0.8 -3,-0.1 -2,-0.1 -0.110 91.5 100.2 105.0 -31.8 33.1 15.0 31.4 18 18 A Q < + 0 0 61 -3,-2.1 26,-0.3 1,-0.1 -4,-0.2 -0.784 37.3 161.4 -91.0 118.3 32.8 13.8 34.9 19 19 A N + 0 0 100 -2,-0.8 2,-0.3 24,-0.3 25,-0.2 0.037 51.2 69.9-124.2 23.6 35.7 15.4 36.9 20 20 A L E -B 43 0B 39 23,-1.7 23,-2.2 -19,-0.1 2,-0.3 -0.925 58.8-148.8-140.3 160.4 34.4 14.9 40.5 21 21 A a E -BC 42 58B 0 37,-2.5 37,-2.7 -2,-0.3 2,-0.3 -0.915 20.9-158.2-117.3 149.9 33.6 12.2 43.1 22 22 A Y E -BC 41 57B 28 19,-1.9 19,-1.6 -2,-0.3 2,-0.4 -0.975 17.9-158.5-140.2 151.4 30.9 12.4 45.6 23 23 A T E -BC 40 56B 43 33,-1.7 33,-1.6 -2,-0.3 2,-0.4 -0.993 20.6-173.7-120.9 117.7 29.9 11.0 49.0 24 24 A K E +BC 39 55B 29 15,-3.5 15,-2.5 -2,-0.4 2,-0.3 -0.990 6.0 174.9-123.6 132.6 26.2 11.2 49.7 25 25 A T E +BC 38 54B 24 29,-2.7 29,-2.6 -2,-0.4 2,-0.3 -0.853 9.4 161.8-133.0 167.8 24.6 10.3 53.0 26 26 A W E -BC 37 53B 50 11,-1.6 11,-3.4 -2,-0.3 27,-0.1 -0.921 36.2-105.1-173.5 153.7 21.3 10.4 54.7 27 27 A c - 0 0 65 25,-0.6 2,-0.2 -2,-0.3 9,-0.1 -0.272 30.2-161.5 -79.7 174.8 19.7 8.8 57.7 28 28 A D > - 0 0 78 7,-0.1 3,-2.2 -2,-0.1 4,-0.2 -0.807 43.1 -86.4-143.6 172.2 17.1 6.0 57.4 29 29 A A T 3 S+ 0 0 100 1,-0.3 3,-0.1 -2,-0.2 -2,-0.0 0.539 133.3 48.4 -68.2 -8.7 14.4 4.6 59.9 30 30 A W T 3> S+ 0 0 163 1,-0.1 4,-3.0 5,-0.1 3,-0.5 0.097 77.5 118.0-116.8 17.8 17.2 2.3 61.1 31 31 A c H <> S+ 0 0 24 -3,-2.2 4,-1.2 3,-0.2 -2,-0.1 0.740 70.7 51.8 -58.5 -33.7 19.8 5.2 61.5 32 32 A G H 4 S+ 0 0 89 -4,-0.2 -1,-0.2 2,-0.2 -2,-0.1 0.786 122.5 30.5 -76.8 -30.4 20.3 4.8 65.2 33 33 A S H 4 S+ 0 0 99 -3,-0.5 -2,-0.2 2,-0.1 -1,-0.1 0.876 135.0 27.8 -89.2 -55.2 21.1 1.1 65.1 34 34 A R H < S- 0 0 205 -4,-3.0 -3,-0.2 1,-0.2 -2,-0.2 0.730 98.3-129.7 -87.1 -21.5 22.6 0.9 61.6 35 35 A G < - 0 0 34 -4,-1.2 -1,-0.2 -5,-0.4 -2,-0.1 -0.287 48.7 -35.2 95.8 177.4 24.2 4.4 60.9 36 36 A K - 0 0 91 -2,-0.1 2,-0.4 -9,-0.1 -9,-0.2 -0.040 58.9-117.6 -70.5 164.1 23.7 6.6 57.8 37 37 A V E -B 26 0B 40 -11,-3.4 -11,-1.6 2,-0.0 2,-0.4 -0.858 34.7-156.3 -96.3 147.5 23.3 5.1 54.4 38 38 A I E -B 25 0B 45 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.2 -0.963 11.1-167.4-129.3 141.6 26.3 6.3 52.1 39 39 A E E -B 24 0B 57 -15,-2.5 -15,-3.5 -2,-0.4 2,-0.3 -0.991 5.8-172.6-128.0 134.7 26.4 6.5 48.3 40 40 A L E +B 23 0B 2 -2,-0.4 -34,-1.8 -17,-0.2 2,-0.3 -0.966 23.0 115.4-128.3 141.5 29.6 7.0 46.3 41 41 A G E -B 22 0B 5 -19,-1.6 -19,-1.9 -2,-0.3 2,-0.2 -0.953 56.9 -63.6-176.7-168.2 30.1 7.7 42.6 42 42 A b E -B 21 0B 18 -2,-0.3 2,-0.3 -21,-0.2 -21,-0.3 -0.647 42.6-175.6 -94.0 153.3 31.2 10.0 39.8 43 43 A A E -B 20 0B 8 -23,-2.2 -23,-1.7 -2,-0.2 -24,-0.3 -0.980 29.8-153.8-151.7 149.0 29.7 13.4 39.0 44 44 A A S S+ 0 0 58 1,-0.4 2,-0.3 -2,-0.3 -25,-0.3 0.822 97.3 9.1 -85.2 -36.5 30.1 16.1 36.3 45 45 A T S S- 0 0 110 -25,-0.1 -1,-0.4 -27,-0.1 -25,-0.1 -0.970 106.1 -82.8-137.2 142.6 28.8 18.8 38.8 46 46 A d - 0 0 50 -2,-0.3 11,-0.0 -3,-0.1 -24,-0.0 -0.423 55.2-112.0 -56.5 126.8 28.2 18.2 42.5 47 47 A P - 0 0 38 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.257 22.6-127.8 -57.9 136.4 24.7 16.6 42.9 48 48 A T - 0 0 147 -3,-0.1 2,-0.3 1,-0.0 -3,-0.0 -0.649 33.8-162.7 -85.5 148.6 22.0 18.8 44.5 49 49 A V - 0 0 41 -2,-0.3 2,-0.1 4,-0.1 6,-0.1 -0.757 20.8 -90.7-122.4 177.7 20.5 16.8 47.4 50 50 A E > - 0 0 121 -2,-0.3 3,-2.3 1,-0.1 -1,-0.1 -0.480 44.5-101.9 -86.2 161.3 17.3 17.0 49.5 51 51 A S T 3 S+ 0 0 131 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.0 0.821 123.4 53.2 -54.5 -36.5 17.2 18.9 52.8 52 52 A Y T 3 S+ 0 0 149 -26,-0.0 -25,-0.6 2,-0.0 2,-0.3 0.408 102.0 75.4 -83.8 9.3 17.5 15.6 54.7 53 53 A Q E < -C 26 0B 24 -3,-2.3 2,-0.4 -27,-0.1 -27,-0.2 -0.807 65.2-149.8-116.3 161.0 20.6 14.5 52.7 54 54 A D E -C 25 0B 92 -29,-2.6 -29,-2.7 -2,-0.3 2,-0.3 -0.957 13.7-175.0-124.4 147.5 24.3 15.6 52.9 55 55 A I E -C 24 0B 48 -2,-0.4 2,-0.3 -31,-0.2 -31,-0.2 -0.978 10.9-175.6-144.6 151.2 26.8 15.6 50.1 56 56 A K E -C 23 0B 166 -33,-1.6 -33,-1.7 -2,-0.3 2,-0.3 -0.971 13.0-160.8-149.3 120.2 30.5 16.3 49.7 57 57 A d E -C 22 0B 35 -2,-0.3 2,-0.3 -35,-0.2 -35,-0.2 -0.744 7.6-175.1-104.4 154.7 32.3 16.4 46.4 58 58 A e E -C 21 0B 33 -37,-2.7 -37,-2.5 -2,-0.3 6,-0.1 -0.921 20.2-148.6-143.0 169.5 36.0 16.1 45.6 59 59 A S + 0 0 83 -2,-0.3 2,-0.3 -39,-0.2 -37,-0.0 0.074 63.2 86.7-131.5 24.5 38.3 16.3 42.6 60 60 A T S > S- 0 0 90 -59,-0.0 3,-1.4 -39,-0.0 -39,-0.1 -0.942 88.7 -79.1-124.1 144.6 41.3 14.0 43.0 61 61 A D T 3 S- 0 0 105 -2,-0.3 -58,-0.2 1,-0.2 -2,-0.1 -0.077 111.5 -3.5 -46.1 135.4 41.4 10.3 42.0 62 62 A N T 3 S+ 0 0 52 -60,-2.5 -1,-0.2 -50,-0.1 -59,-0.2 0.757 86.1 146.0 49.5 34.6 39.8 7.9 44.5 63 63 A e < + 0 0 34 -3,-1.4 -1,-0.1 -61,-0.4 -2,-0.1 0.393 56.6 62.4 -76.3 -2.2 39.1 10.9 46.9 64 64 A N + 0 0 2 -42,-0.1 -1,-0.2 -6,-0.1 -42,-0.1 -0.524 68.5 171.0-122.1 63.5 35.8 9.4 48.2 65 65 A P - 0 0 73 0, 0.0 -2,-0.0 0, 0.0 -54,-0.0 -0.206 43.1-103.4 -73.5 161.9 36.6 6.2 50.0 66 66 A H > - 0 0 61 1,-0.1 3,-0.9 -61,-0.1 -61,-0.0 -0.629 35.3-120.9 -73.4 144.7 34.0 4.3 52.1 67 67 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.276 105.4 58.3 -77.2 21.3 35.0 5.0 55.7 68 68 A K T 3 S+ 0 0 160 2,-0.0 0, 0.0 0, 0.0 0, 0.0 0.179 80.3 111.7-133.6 23.3 35.4 1.3 56.3 69 69 A Q < - 0 0 77 -3,-0.9 2,-0.2 1,-0.1 0, 0.0 0.998 67.8 -72.6 -53.6-108.9 38.1 -0.1 53.8 70 70 A K S S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.617 77.6 74.6-176.9 115.0 41.6 -1.5 53.8 71 71 A R 0 0 68 -2,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.546 360.0 360.0-177.6-112.3 44.8 0.6 54.5 72 72 A P 0 0 190 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.385 360.0 360.0 -2.5 360.0 46.5 2.3 57.4