==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 10-SEP-99 1D0H . COMPND 2 MOLECULE: PROTEIN (TETANUS TOXIN HC); . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM TETANI; . AUTHOR P.EMSLEY,C.FOTINOU,I.BLACK,N.F.FAIRWEATHER,I.G.CHARLES, . 441 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19562.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 283 64.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 164 37.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.4 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 . 42 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 7 3 5 9 4 2 4 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 . 3 1 0 0 0 1 1 0 0 0 0 0 1 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 1 875 A E 0 0 191 0, 0.0 2,-0.4 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -12.2 20.6 55.0 59.8 2 876 A D > - 0 0 80 1,-0.2 4,-2.6 2,-0.0 5,-0.2 -0.742 360.0-146.0 -79.7 131.3 18.0 52.8 61.4 3 877 A I H > S+ 0 0 49 -2,-0.4 4,-3.7 1,-0.2 5,-0.2 0.941 102.1 52.9 -63.4 -41.5 17.8 49.7 59.2 4 878 A D H > S+ 0 0 84 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.899 110.0 47.7 -58.0 -42.7 14.1 49.5 60.0 5 879 A V H > S+ 0 0 49 2,-0.2 4,-3.6 1,-0.2 -1,-0.2 0.946 113.8 47.0 -62.5 -51.0 13.7 53.2 58.9 6 880 A I H X S+ 0 0 42 -4,-2.6 4,-2.9 2,-0.2 5,-0.2 0.950 112.3 49.2 -56.6 -51.8 15.6 52.5 55.7 7 881 A L H X S+ 0 0 9 -4,-3.7 4,-0.8 1,-0.2 -2,-0.2 0.962 115.9 44.4 -53.4 -52.8 13.6 49.4 55.0 8 882 A K H >< S+ 0 0 170 -4,-2.7 3,-1.1 -5,-0.2 -2,-0.2 0.943 113.9 50.2 -53.6 -53.7 10.4 51.3 55.6 9 883 A K H 3< S+ 0 0 160 -4,-3.6 -1,-0.2 1,-0.3 -2,-0.2 0.820 110.9 46.4 -57.4 -40.5 11.6 54.4 53.6 10 884 A S H 3< S+ 0 0 13 -4,-2.9 209,-3.1 -5,-0.2 2,-0.4 0.539 83.6 113.1 -86.5 -1.4 12.6 52.5 50.5 11 885 A T E << +A 218 0A 10 -3,-1.1 207,-0.3 -4,-0.8 3,-0.1 -0.549 30.3 165.7 -71.9 120.8 9.5 50.3 50.2 12 886 A I E S+ 0 0 17 205,-2.7 2,-0.3 -2,-0.4 206,-0.2 0.344 70.3 22.3-116.5 4.6 7.5 51.3 47.1 13 887 A L E +A 217 0A 2 204,-1.0 204,-2.3 13,-0.1 -1,-0.4 -0.868 59.1 173.7-167.5 132.6 5.2 48.2 47.0 14 888 A N E -A 216 0A 25 -2,-0.3 11,-2.5 202,-0.2 2,-0.5 -0.814 22.5-145.9-149.8 95.4 4.2 45.9 49.9 15 889 A L E -H 24 0B 4 200,-3.0 2,-0.4 -2,-0.3 199,-0.3 -0.590 25.8-177.8 -71.1 117.7 1.5 43.2 49.2 16 890 A D E -H 23 0B 48 7,-4.0 7,-3.1 -2,-0.5 2,-0.6 -0.936 21.2-147.8-121.4 142.7 -0.4 42.7 52.3 17 891 A I E +H 22 0B 29 -2,-0.4 2,-0.4 5,-0.2 30,-0.3 -0.943 30.1 158.8-112.1 110.4 -3.3 40.3 53.1 18 892 A N E > -H 21 0B 101 3,-2.4 3,-1.5 -2,-0.6 -2,-0.1 -0.996 65.7 -1.3-137.9 133.8 -5.8 41.7 55.5 19 893 A N T 3 S- 0 0 140 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.888 128.2 -60.9 55.1 41.8 -9.4 40.6 56.1 20 894 A D T 3 S+ 0 0 94 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.741 117.0 110.4 58.7 27.3 -9.0 38.1 53.3 21 895 A I E < -H 18 0B 114 -3,-1.5 -3,-2.4 2,-0.0 2,-0.5 -0.981 62.2-138.1-131.1 133.7 -8.2 40.9 50.8 22 896 A I E +H 17 0B 9 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.837 35.7 154.9 -93.4 129.7 -4.8 41.5 49.2 23 897 A S E -H 16 0B 51 -7,-3.1 -7,-4.0 -2,-0.5 2,-0.6 -0.949 47.0-100.9-147.8 167.8 -3.7 45.2 48.9 24 898 A D E +H 15 0B 10 6,-0.6 3,-0.2 -2,-0.3 -9,-0.2 -0.858 30.7 177.9 -90.1 115.0 -0.6 47.4 48.6 25 899 A I + 0 0 83 -11,-2.5 -10,-0.1 -2,-0.6 -1,-0.1 0.030 50.2 106.6-107.7 25.9 0.2 48.9 52.0 26 900 A S S S- 0 0 29 -12,-0.2 -1,-0.1 -14,-0.1 -13,-0.1 0.851 94.3-110.9 -69.2 -38.2 3.4 50.8 50.9 27 901 A G S S+ 0 0 72 -3,-0.2 -1,-0.1 -13,-0.1 -15,-0.1 0.016 106.6 90.9 122.2 -14.9 1.7 54.2 51.0 28 902 A F S S- 0 0 70 36,-0.0 38,-0.2 2,-0.0 39,-0.1 0.629 84.4-144.2 -82.7 -15.5 1.9 54.3 47.2 29 903 A N - 0 0 135 -5,-0.2 2,-0.1 1,-0.2 -4,-0.1 0.888 22.2-172.7 55.1 47.2 -1.5 52.7 47.0 30 904 A S - 0 0 6 -18,-0.1 -6,-0.6 34,-0.1 2,-0.4 -0.501 29.4-110.1 -68.9 142.3 -0.9 50.6 43.9 31 905 A S E -I 62 0C 64 31,-1.3 31,-3.2 -2,-0.1 2,-0.6 -0.588 30.6-156.0 -81.9 130.8 -4.1 48.9 42.8 32 906 A V E -I 61 0C 31 -2,-0.4 2,-0.6 29,-0.2 29,-0.2 -0.903 5.1-163.4-110.2 123.5 -4.3 45.2 43.2 33 907 A I E -I 60 0C 70 27,-3.3 27,-2.7 -2,-0.6 2,-0.6 -0.849 3.7-165.5-105.8 116.2 -6.5 42.9 41.2 34 908 A T E -I 59 0C 64 -2,-0.6 25,-0.2 25,-0.2 23,-0.1 -0.895 13.0-145.0-100.9 119.0 -7.2 39.4 42.5 35 909 A Y > - 0 0 90 23,-2.5 3,-1.6 -2,-0.6 21,-0.1 -0.264 32.0 -95.9 -78.0 165.6 -8.7 37.0 40.0 36 910 A P T 3 S+ 0 0 118 0, 0.0 21,-0.2 0, 0.0 -1,-0.1 0.773 118.0 46.0 -53.2 -37.2 -11.2 34.3 41.1 37 911 A D T 3 S+ 0 0 52 19,-2.3 2,-0.5 2,-0.1 15,-0.5 0.185 75.8 111.9-101.1 22.6 -8.8 31.4 41.4 38 912 A A < - 0 0 18 -3,-1.6 2,-0.2 18,-0.4 13,-0.2 -0.798 59.6-155.2 -83.6 128.5 -5.9 33.1 43.4 39 913 A Q E -B 50 0A 70 11,-2.7 11,-2.6 -2,-0.5 2,-0.4 -0.672 14.1-133.6-107.0 162.7 -6.2 31.3 46.8 40 914 A L E +B 49 0A 54 -2,-0.2 9,-0.2 9,-0.2 7,-0.0 -0.931 32.1 164.6-113.8 136.1 -5.2 32.1 50.3 41 915 A V E -B 48 0A 34 7,-2.0 7,-3.5 -2,-0.4 2,-0.0 -0.910 47.6 -63.0-139.2 169.6 -3.4 29.6 52.4 42 916 A P E -B 47 0A 45 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.308 59.4-176.8 -59.0 132.4 -1.3 29.5 55.6 43 917 A G - 0 0 1 3,-2.7 3,-0.4 -2,-0.0 5,-0.1 -0.412 43.3 -80.5-115.2-171.0 1.8 31.6 55.4 44 918 A I S S+ 0 0 4 1,-0.2 192,-0.2 -2,-0.1 3,-0.1 0.853 123.8 2.5 -68.2 -34.9 4.9 32.6 57.4 45 919 A N S S- 0 0 71 2,-0.1 2,-0.3 190,-0.1 -1,-0.2 -0.436 137.4 -22.5-154.5 64.8 3.0 35.2 59.4 46 920 A G S S- 0 0 49 -3,-0.4 -3,-2.7 -28,-0.0 2,-0.2 -0.896 107.7 -25.6 128.2-152.9 -0.7 35.3 58.4 47 921 A K E -B 42 0A 93 -2,-0.3 2,-0.3 -30,-0.3 -30,-0.2 -0.598 58.5-156.5 -93.0 158.9 -2.1 34.0 55.0 48 922 A A E -B 41 0A 0 -7,-3.5 -7,-2.0 -2,-0.2 2,-0.3 -0.813 24.6 -95.6-127.7 167.2 -0.2 33.8 51.8 49 923 A I E -BC 40 212A 4 163,-2.5 163,-2.3 -2,-0.3 2,-0.4 -0.654 33.6-163.4 -85.6 139.5 -1.1 33.8 48.1 50 924 A H E -BC 39 211A 16 -11,-2.6 -11,-2.7 -2,-0.3 2,-0.5 -0.990 2.5-163.8-124.3 129.4 -1.4 30.4 46.3 51 925 A L E - C 0 210A 0 159,-2.7 159,-1.5 -2,-0.4 2,-0.2 -0.947 3.0-169.0-120.2 127.4 -1.4 30.1 42.6 52 926 A V E - C 0 209A 31 -2,-0.5 2,-1.8 -15,-0.5 148,-0.5 -0.558 42.4 -85.9-104.4 176.7 -2.5 27.1 40.6 53 927 A N S S+ 0 0 31 155,-0.7 2,-0.3 153,-0.4 155,-0.1 -0.417 88.1 93.7 -90.7 68.5 -2.0 26.4 36.9 54 928 A N S > S- 0 0 37 -2,-1.8 3,-1.9 3,-0.2 146,-0.2 -0.988 80.1-109.5-152.6 156.2 -4.9 28.2 35.3 55 929 A E T 3 S+ 0 0 147 -2,-0.3 -20,-0.1 1,-0.3 -2,-0.0 0.718 113.7 55.5 -54.3 -36.3 -5.7 31.5 33.7 56 930 A S T 3 S+ 0 0 42 1,-0.1 -19,-2.3 -21,-0.1 2,-1.0 0.455 86.9 88.5 -87.9 6.6 -8.0 32.7 36.5 57 931 A S < + 0 0 0 -3,-1.9 143,-0.4 -20,-0.2 2,-0.3 -0.734 66.9 105.0-102.4 86.7 -5.3 32.1 39.2 58 932 A E - 0 0 22 -2,-1.0 -23,-2.5 141,-0.1 2,-0.4 -0.990 52.7-149.5-161.0 158.7 -3.4 35.4 39.3 59 933 A V E -IJ 34 198C 0 139,-1.7 139,-2.8 -2,-0.3 2,-0.5 -0.987 19.9-163.4-132.6 122.9 -2.9 38.6 41.2 60 934 A I E -IJ 33 197C 13 -27,-2.7 -27,-3.3 -2,-0.4 2,-0.6 -0.967 6.8-158.6-118.2 130.9 -2.0 41.8 39.2 61 935 A V E -IJ 32 196C 1 135,-2.6 135,-2.4 -2,-0.5 2,-0.8 -0.933 8.1-154.8-103.5 116.5 -0.5 44.9 40.7 62 936 A H E -IJ 31 195C 53 -31,-3.2 -31,-1.3 -2,-0.6 133,-0.2 -0.862 30.3-116.7 -95.1 106.5 -1.1 48.0 38.5 63 937 A K - 0 0 35 131,-1.9 5,-0.1 -2,-0.8 2,-0.1 -0.090 24.1-117.8 -46.5 135.9 1.7 50.4 39.4 64 938 A A > - 0 0 18 1,-0.1 3,-0.8 3,-0.1 -34,-0.1 -0.424 30.1-108.5 -70.6 151.7 0.7 53.7 41.0 65 939 A M G > S+ 0 0 149 1,-0.2 3,-1.5 2,-0.2 4,-0.2 0.869 114.3 59.8 -50.6 -46.1 1.6 56.8 39.0 66 940 A D G 3 S+ 0 0 112 1,-0.3 3,-0.3 -38,-0.2 -1,-0.2 0.864 112.8 36.7 -52.7 -43.4 4.4 57.9 41.4 67 941 A I G < S+ 0 0 4 -3,-0.8 3,-0.4 1,-0.2 -1,-0.3 -0.060 80.4 115.1-105.5 37.0 6.4 54.7 41.0 68 942 A E S < S+ 0 0 87 -3,-1.5 -1,-0.2 1,-0.2 3,-0.1 0.780 87.2 26.4 -73.4 -30.6 5.8 53.9 37.3 69 943 A Y S > S+ 0 0 124 -3,-0.3 3,-1.6 -4,-0.2 4,-0.4 0.128 78.9 120.2-121.2 17.7 9.4 54.3 36.1 70 944 A N T 3 S+ 0 0 37 -3,-0.4 -1,-0.1 1,-0.3 -2,-0.1 0.533 80.4 44.4 -67.7 -5.5 11.5 53.5 39.2 71 945 A D T 3 S+ 0 0 7 -3,-0.1 -1,-0.3 119,-0.1 119,-0.2 0.097 80.7 95.8-125.1 26.1 13.4 50.6 37.6 72 946 A M S < S- 0 0 41 -3,-1.6 118,-2.2 117,-0.1 -2,-0.1 0.946 121.2 -16.7 -74.7 -49.5 14.2 52.1 34.2 73 947 A F S S+ 0 0 137 -4,-0.4 2,-0.2 116,-0.2 93,-0.1 0.339 116.4 103.4-130.6 -2.2 17.7 53.1 35.4 74 948 A N S S- 0 0 64 -5,-0.3 2,-0.2 1,-0.1 146,-0.1 -0.507 73.3-108.8 -89.6 155.1 17.3 52.9 39.2 75 949 A N + 0 0 40 -2,-0.2 2,-0.3 144,-0.2 90,-0.2 -0.522 44.5 176.8 -69.6 146.7 18.6 50.2 41.6 76 950 A F E -D 164 0A 7 88,-1.2 88,-2.5 143,-0.2 2,-0.4 -0.972 23.2-150.2-152.3 160.9 15.8 48.0 43.1 77 951 A T E -DE 163 218A 0 141,-2.0 141,-3.0 -2,-0.3 2,-0.4 -0.993 7.4-162.3-132.2 136.6 15.3 45.1 45.3 78 952 A V E +DE 162 217A 0 84,-2.2 84,-2.5 -2,-0.4 2,-0.3 -0.977 14.6 179.0-117.8 136.0 12.5 42.6 45.1 79 953 A S E +DE 161 216A 0 137,-2.4 137,-2.6 -2,-0.4 2,-0.3 -0.977 9.4 147.3-139.1 150.2 11.7 40.3 48.2 80 954 A F E -D 160 0A 0 80,-1.8 80,-3.1 -2,-0.3 2,-0.3 -0.920 45.2-109.0-172.6 152.0 9.1 37.7 48.9 81 955 A W E -DE 159 213A 0 132,-3.2 132,-1.9 -2,-0.3 2,-0.3 -0.707 42.0-165.7 -82.1 143.4 8.6 34.4 50.8 82 956 A L E -DE 158 212A 0 76,-3.5 76,-2.5 -2,-0.3 2,-0.4 -0.971 17.6-172.2-136.8 144.7 8.3 31.5 48.4 83 957 A R E + E 0 211A 26 128,-1.9 128,-1.8 -2,-0.3 74,-0.2 -0.934 7.9 177.9-137.0 118.9 7.1 27.9 48.7 84 958 A V - 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0 0 6 -2,-0.4 3,-1.7 -3,-0.1 -165,-0.4 -0.996 30.6-134.1-144.1 135.5 21.2 20.5 70.2 426 1300 A G T 3 S+ 0 0 25 -2,-0.4 -30,-0.1 1,-0.3 -1,-0.0 0.457 99.3 64.0 -64.4 -2.0 19.5 17.2 70.9 427 1301 A C T 3 S+ 0 0 0 -32,-0.2 2,-0.5 -11,-0.1 -46,-0.4 0.321 75.4 104.3-105.7 9.6 16.2 18.8 72.1 428 1302 A D < - 0 0 2 -3,-1.7 -169,-1.9 -48,-0.1 -168,-0.5 -0.805 51.9-171.2 -93.6 133.2 15.2 20.4 68.8 429 1303 A W E -UD 258 379H 0 -50,-2.6 -50,-2.0 -2,-0.5 2,-0.4 -0.945 19.7-143.4-126.6 142.7 12.4 18.6 66.9 430 1304 A Y E -U 257 0H 26 -173,-3.3 -173,-2.0 -2,-0.4 2,-0.7 -0.886 13.6-150.2 -98.5 136.5 10.9 18.9 63.5 431 1305 A F E -U 256 0H 2 -2,-0.4 -188,-2.9 -54,-0.4 -187,-0.3 -0.929 18.1-168.9-109.3 107.4 7.1 18.3 63.3 432 1306 A V E -U 255 0H 1 -177,-2.5 -177,-3.1 -2,-0.7 2,-0.3 -0.833 6.8-169.6-106.6 108.1 6.3 16.9 59.8 433 1307 A P - 0 0 13 0, 0.0 -179,-0.2 0, 0.0 -189,-0.0 -0.638 38.2 -98.0 -88.8 150.2 2.8 16.6 58.5 434 1308 A T - 0 0 94 -181,-0.3 2,-0.3 -2,-0.3 5,-0.1 -0.355 53.1-177.1 -63.1 137.4 2.0 14.6 55.4 435 1309 A D B > -I 438 0K 41 3,-0.6 3,-2.6 1,-0.1 -1,-0.0 -0.984 40.0-129.4-147.9 144.2 1.7 17.2 52.5 436 1310 A E T 3 S+ 0 0 140 -2,-0.3 3,-0.2 1,-0.3 -1,-0.1 0.717 106.7 66.5 -65.2 -19.8 0.8 17.2 48.8 437 1311 A G T 3 S+ 0 0 3 1,-0.2 -351,-3.2 -282,-0.1 -1,-0.3 0.444 103.4 50.2 -77.1 -8.0 4.0 19.2 48.1 438 1312 A W B < +I 435 0K 2 -3,-2.6 -3,-0.6 -353,-0.2 2,-0.4 -0.770 59.5 159.2-139.1 110.9 6.1 16.2 49.2 439 1313 A T - 0 0 98 -2,-0.3 2,-0.2 -353,-0.3 -3,-0.0 -0.972 41.5-121.0-121.7 129.8 5.6 12.7 47.9 440 1314 A N 0 0 37 -2,-0.4 -352,-0.1 -145,-0.1 -146,-0.0 -0.567 360.0 360.0 -71.5 141.1 8.5 10.2 48.1 441 1315 A D 0 0 62 -2,-0.2 -1,-0.1 -352,-0.0 -351,-0.0 0.412 360.0 360.0 -72.4 360.0 9.5 8.9 44.6