==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-MAR-11 3R4U . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE C1; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR J.STROTMEIER,S.GU,S.JUTZI,S.MAHRHOLD,J.ZHOU,A.PICH,H.BIGALKE . 844 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37820.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 565 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 342 40.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 16 1.9 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 . 90 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 32 3.8 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 1 2 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 . 10 6 6 10 8 6 4 8 2 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 0 0 0 2 0 2 0 0 0 0 2 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 1 864 A S 0 0 123 0, 0.0 4,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 132.7 24.0 22.0 35.4 2 865 A M > + 0 0 34 1,-0.2 4,-3.1 2,-0.1 5,-0.2 0.559 360.0 93.5 -78.9 -17.9 24.8 25.4 34.0 3 866 A A H > S+ 0 0 58 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.903 90.8 38.9 -50.3 -55.5 28.6 24.9 33.8 4 867 A N H 4 S+ 0 0 121 -3,-0.4 4,-0.4 1,-0.2 -1,-0.2 0.834 115.3 53.0 -66.4 -36.3 28.7 23.7 30.2 5 868 A I H >4 S+ 0 0 2 -4,-0.4 3,-1.5 1,-0.2 -2,-0.2 0.942 107.5 53.0 -62.2 -46.3 26.1 26.1 29.0 6 869 A N H >< S+ 0 0 61 -4,-3.1 3,-1.7 1,-0.3 -1,-0.2 0.708 89.1 76.2 -66.9 -22.6 28.0 29.0 30.5 7 870 A D T 3< S+ 0 0 126 -4,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.812 100.4 45.3 -56.4 -27.4 31.2 28.1 28.8 8 871 A S T < S+ 0 0 19 -3,-1.5 201,-2.5 -4,-0.4 2,-0.4 0.348 83.0 122.0-100.1 6.6 29.6 29.6 25.6 9 872 A K E < +A 208 0A 28 -3,-1.7 199,-0.3 199,-0.2 3,-0.1 -0.549 28.0 169.7 -73.5 125.6 28.3 32.8 27.2 10 873 A I E + 0 0 5 197,-2.9 2,-0.3 -2,-0.4 198,-0.2 0.487 67.6 27.6-115.4 -6.7 29.6 35.9 25.5 11 874 A L E +A 207 0A 0 196,-1.4 196,-2.0 13,-0.1 -1,-0.3 -0.944 53.6 176.5-153.4 134.5 27.4 38.6 27.1 12 875 A S E -A 206 0A 0 -2,-0.3 11,-2.5 194,-0.2 2,-0.5 -0.677 13.4-166.9-142.2 80.5 25.7 38.5 30.5 13 876 A L E +AB 205 22A 2 192,-2.7 192,-1.4 -2,-0.2 2,-0.3 -0.600 23.2 159.2 -76.9 118.4 23.9 41.8 31.1 14 877 A Q E - B 0 21A 29 7,-2.8 7,-3.1 -2,-0.5 2,-0.9 -0.958 47.6-119.9-140.5 157.7 22.9 42.1 34.7 15 878 A N E + B 0 20A 12 -2,-0.3 2,-0.6 29,-0.3 5,-0.3 -0.876 38.6 176.5 -95.4 100.9 22.0 44.6 37.4 16 879 A R - 0 0 135 3,-3.2 3,-0.4 -2,-0.9 -2,-0.0 -0.949 68.0 -21.3-110.6 114.3 24.6 44.1 40.1 17 880 A K S S- 0 0 186 -2,-0.6 -1,-0.2 1,-0.2 3,-0.1 0.940 128.8 -46.1 53.8 54.9 24.4 46.5 43.1 18 881 A N S S+ 0 0 118 21,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.742 121.9 104.3 62.5 24.9 22.4 49.2 41.3 19 882 A T - 0 0 69 -3,-0.4 -3,-3.2 2,-0.0 2,-0.5 -0.998 68.8-132.8-137.2 134.6 24.7 49.0 38.3 20 883 A L E +B 15 0A 5 -2,-0.4 2,-0.3 -5,-0.3 -5,-0.2 -0.765 43.0 162.2 -83.0 125.1 24.2 47.4 34.9 21 884 A V E -B 14 0A 46 -7,-3.1 -7,-2.8 -2,-0.5 2,-0.7 -0.967 44.7-116.3-143.4 154.6 27.3 45.3 34.0 22 885 A D E +B 13 0A 14 6,-0.5 3,-0.3 -2,-0.3 5,-0.2 -0.858 27.8 178.5 -90.4 116.3 28.5 42.6 31.7 23 886 A T + 0 0 62 -11,-2.5 -1,-0.1 -2,-0.7 -10,-0.1 0.223 54.9 99.2-101.5 13.3 29.4 39.6 33.9 24 887 A S S S- 0 0 26 -12,-0.1 -1,-0.2 -14,-0.1 -13,-0.1 0.707 96.6-113.8 -70.9 -20.6 30.4 37.3 31.0 25 888 A G S S+ 0 0 62 -3,-0.3 -1,-0.1 -13,-0.1 -2,-0.1 0.217 100.7 94.1 101.7 -13.2 34.1 38.0 31.5 26 889 A Y S S- 0 0 105 -16,-0.1 37,-0.2 2,-0.0 40,-0.1 0.521 84.3-137.9 -92.0 -6.9 34.3 39.8 28.1 27 890 A N - 0 0 131 -5,-0.2 -4,-0.1 1,-0.1 2,-0.1 0.870 23.7-170.5 57.7 46.1 33.7 43.2 29.7 28 891 A A - 0 0 11 1,-0.1 -6,-0.5 35,-0.1 2,-0.3 -0.424 30.2-110.8 -57.6 141.2 31.3 44.8 27.3 29 892 A E E -I 61 0B 141 32,-2.1 32,-2.8 -8,-0.1 2,-0.5 -0.628 32.9-161.0 -74.0 137.2 30.8 48.5 28.1 30 893 A V E +I 60 0B 31 -2,-0.3 2,-0.3 30,-0.2 30,-0.2 -0.980 12.7 175.7-121.2 122.4 27.4 49.2 29.4 31 894 A S E -I 59 0B 53 28,-2.8 28,-2.9 -2,-0.5 2,-0.3 -0.918 13.3-153.0-126.0 156.3 26.0 52.8 29.4 32 895 A E E -I 58 0B 83 -2,-0.3 2,-0.3 26,-0.2 26,-0.2 -0.933 9.4-177.5-126.1 149.7 22.7 54.4 30.4 33 896 A E E -I 57 0B 105 24,-2.1 24,-2.1 -2,-0.3 -2,-0.0 -0.992 51.5 -8.7-143.1 146.5 20.9 57.5 29.2 34 897 A G S S- 0 0 53 -2,-0.3 2,-1.5 22,-0.2 21,-0.2 -0.187 115.2 -4.3 67.5-157.5 17.6 59.1 30.3 35 898 A D B S+o 55 0C 69 19,-3.6 21,-0.6 21,-0.1 2,-0.6 -0.529 71.1 156.9 -79.3 87.5 15.1 57.5 32.6 36 899 A V - 0 0 19 -2,-1.5 2,-0.6 19,-0.1 12,-0.2 -0.958 24.8-157.6-110.3 118.2 16.4 54.0 33.4 37 900 A Q E -C 47 0A 105 10,-2.0 10,-2.0 -2,-0.6 2,-0.4 -0.855 1.0-156.9-100.2 123.4 15.0 52.5 36.6 38 901 A L E -C 46 0A 20 -2,-0.6 8,-0.2 8,-0.2 7,-0.1 -0.807 14.1-134.4 -96.1 134.6 16.9 49.8 38.4 39 902 A N - 0 0 43 6,-2.6 -21,-0.2 -2,-0.4 -24,-0.0 -0.778 8.1-159.6 -87.7 123.5 15.1 47.4 40.8 40 903 A P S S+ 0 0 100 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.656 74.9 62.3 -75.8 -16.7 17.0 46.9 44.0 41 904 A I S > S- 0 0 83 1,-0.1 3,-2.8 4,-0.1 4,-0.3 -0.727 100.2 -45.5-106.0 156.2 15.1 43.7 44.8 42 905 A F T 3 S+ 0 0 48 1,-0.4 -1,-0.1 -2,-0.3 0, 0.0 -0.309 123.7 38.0 -50.1 137.6 14.9 40.4 42.8 43 906 A P T 3 S- 0 0 16 0, 0.0 -1,-0.4 0, 0.0 161,-0.1 -0.940 87.9-148.8 -87.5 13.6 14.6 40.0 39.9 44 907 A F < + 0 0 89 -3,-2.8 -29,-0.3 1,-0.1 160,-0.2 0.821 33.8 172.8 64.4 34.4 16.8 43.2 39.6 45 908 A D - 0 0 11 -4,-0.3 -6,-2.6 158,-0.1 2,-0.3 -0.211 28.8-133.9 -68.8 158.7 15.1 44.3 36.4 46 909 A F E -CD 38 202A 5 156,-2.6 156,-2.4 -8,-0.2 2,-0.4 -0.893 19.4-146.4-108.4 153.1 15.7 47.5 34.6 47 910 A K E -CD 37 201A 52 -10,-2.0 -10,-2.0 -2,-0.3 2,-0.3 -0.969 14.2-175.4-126.1 129.6 12.7 49.5 33.4 48 911 A L E - D 0 200A 0 152,-2.6 152,-2.0 -2,-0.4 2,-0.3 -0.871 10.3-149.8-116.7 154.1 12.4 51.7 30.3 49 912 A G E - D 0 199A 13 -14,-0.4 138,-0.5 -2,-0.3 150,-0.2 -0.798 12.2-145.2-117.2 165.6 9.5 54.0 29.1 50 913 A S S S+ 0 0 17 148,-1.1 2,-0.3 -2,-0.3 139,-0.2 0.634 73.6 82.6-100.9 -18.9 8.4 55.0 25.6 51 914 A S S S+ 0 0 64 147,-0.2 -2,-0.1 3,-0.1 3,-0.1 -0.661 75.9 22.2 -94.8 142.1 7.2 58.5 26.4 52 915 A G S > S- 0 0 46 -2,-0.3 3,-0.6 1,-0.1 -3,-0.0 -0.011 79.3 -92.4 98.9 162.6 9.4 61.7 26.6 53 916 A E T 3 S+ 0 0 197 1,-0.2 -1,-0.1 -19,-0.0 -2,-0.0 0.687 122.5 62.8 -85.8 -19.5 12.7 62.9 25.4 54 917 A D T 3 S+ 0 0 101 -20,-0.1 -19,-3.6 -3,-0.1 -1,-0.2 0.048 78.8 153.1 -90.4 23.2 14.3 61.7 28.6 55 918 A R B < -o 35 0C 74 -3,-0.6 -19,-0.1 -21,-0.2 -5,-0.1 -0.299 51.2-100.9 -52.1 133.0 13.2 58.2 27.5 56 919 A G - 0 0 0 -21,-0.6 131,-0.4 -22,-0.2 2,-0.3 -0.185 41.1-177.3 -66.7 151.9 15.5 55.5 29.0 57 920 A K E -I 33 0B 53 -24,-2.1 -24,-2.1 129,-0.1 2,-0.5 -0.943 13.8-166.0-155.5 121.4 18.3 53.9 26.9 58 921 A V E -IJ 32 185B 0 127,-2.5 127,-3.2 -2,-0.3 2,-0.5 -0.961 12.5-165.2-112.3 122.0 20.7 51.2 27.8 59 922 A I E -IJ 31 184B 25 -28,-2.9 -28,-2.8 -2,-0.5 2,-0.6 -0.917 4.6-168.8-112.4 123.8 23.7 50.8 25.3 60 923 A V E -IJ 30 183B 0 123,-3.1 123,-2.9 -2,-0.5 2,-0.6 -0.956 2.1-169.9-113.1 118.8 25.9 47.7 25.3 61 924 A T E -IJ 29 182B 26 -32,-2.8 -32,-2.1 -2,-0.6 121,-0.2 -0.931 12.6-160.9-112.7 111.4 29.0 47.8 23.3 62 925 A Q - 0 0 9 119,-3.6 2,-0.5 -2,-0.6 119,-0.1 -0.399 31.3 -87.7 -88.9 164.6 30.8 44.5 22.9 63 926 A N >> - 0 0 75 -37,-0.2 4,-1.2 1,-0.1 3,-0.8 -0.602 36.9-136.1 -67.6 119.6 34.3 43.6 22.0 64 927 A E H 3> S+ 0 0 129 -2,-0.5 4,-1.9 1,-0.2 -1,-0.1 0.793 99.0 56.6 -51.7 -35.2 34.4 43.4 18.1 65 928 A N H 3> S+ 0 0 106 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.913 103.2 50.9 -65.3 -44.3 36.4 40.1 18.2 66 929 A I H <> S+ 0 0 19 -3,-0.8 4,-0.5 1,-0.2 -1,-0.2 0.768 112.3 46.0 -72.1 -28.0 34.0 38.1 20.3 67 930 A V H >X S+ 0 0 6 -4,-1.2 4,-2.5 2,-0.2 3,-0.7 0.908 111.5 52.6 -75.2 -43.4 31.0 38.9 18.2 68 931 A Y H 3< S+ 0 0 162 -4,-1.9 4,-0.4 1,-0.3 -2,-0.2 0.844 111.5 46.6 -60.2 -36.2 32.9 38.2 14.9 69 932 A N H 3< S+ 0 0 114 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.688 124.0 32.2 -77.9 -18.9 33.9 34.8 16.2 70 933 A S H XX S+ 0 0 12 -3,-0.7 3,-0.9 -4,-0.5 4,-0.8 0.884 106.9 52.6-106.8 -48.1 30.4 33.9 17.4 71 934 A M T 3< S+ 0 0 3 -4,-2.5 4,-0.1 1,-0.2 -3,-0.1 0.575 92.7 69.5 -78.2 -16.1 27.4 35.2 15.5 72 935 A Y T 34 S+ 0 0 66 -5,-0.4 -1,-0.2 -4,-0.4 3,-0.1 0.578 113.8 24.0 -83.6 -7.3 28.2 34.2 12.0 73 936 A E T <4 S- 0 0 141 -3,-0.9 80,-2.6 1,-0.2 2,-0.4 0.677 127.9 -17.1-113.4 -79.0 27.6 30.5 12.7 74 937 A S E < +E 152 0A 20 -4,-0.8 2,-0.3 135,-0.2 -1,-0.2 -0.998 63.8 155.2-138.2 137.4 25.4 29.7 15.6 75 938 A F E -E 151 0A 0 76,-2.2 76,-3.1 -2,-0.4 2,-0.3 -0.969 23.5-146.3-153.9 168.3 24.2 31.8 18.6 76 939 A S E -EF 150 208A 0 132,-1.4 132,-2.6 -2,-0.3 2,-0.4 -0.993 4.9-161.8-139.1 143.4 21.5 32.1 21.2 77 940 A I E +EF 149 207A 0 72,-2.8 72,-3.0 -2,-0.3 2,-0.3 -0.997 16.0 176.5-125.5 130.2 19.9 35.2 22.9 78 941 A S E +EF 148 206A 0 128,-2.6 128,-2.9 -2,-0.4 2,-0.3 -0.982 8.0 144.1-137.3 150.3 18.0 34.9 26.1 79 942 A F E -E 147 0A 0 68,-2.1 68,-2.9 -2,-0.3 2,-0.4 -0.950 42.7-113.3-174.4 151.8 16.3 37.3 28.5 80 943 A W E +EF 146 203A 6 123,-2.4 123,-1.8 -2,-0.3 2,-0.3 -0.811 40.9 178.0 -90.7 137.0 13.3 37.9 30.8 81 944 A I E -EF 145 202A 0 64,-2.5 64,-2.5 -2,-0.4 2,-0.4 -0.991 17.7-172.3-141.6 147.1 11.0 40.6 29.6 82 945 A R E - 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