==== 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 3R4S . 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 . 848 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38309.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 567 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 . 341 40.2 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 . 94 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 33 3.9 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 1 1 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 5 11 8 6 6 6 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 92 0, 0.0 4,-1.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 46.4 32.7 54.9 49.7 2 865 A M H > + 0 0 45 2,-0.2 4,-3.3 1,-0.2 5,-0.2 0.794 360.0 69.1 -75.8 -29.8 32.2 51.1 49.3 3 866 A A H > S+ 0 0 78 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.921 105.1 41.1 -57.0 -46.4 29.9 51.4 46.2 4 867 A N H > S+ 0 0 124 2,-0.2 4,-0.5 1,-0.2 3,-0.3 0.888 114.7 51.1 -69.6 -42.0 32.8 52.6 44.1 5 868 A I H >< S+ 0 0 4 -4,-1.1 3,-1.4 1,-0.2 -2,-0.2 0.951 109.7 51.8 -56.9 -49.1 35.3 50.1 45.6 6 869 A N H >< S+ 0 0 60 -4,-3.3 3,-1.7 1,-0.3 -1,-0.2 0.703 89.4 78.2 -65.4 -22.6 32.9 47.2 45.0 7 870 A D H 3< S+ 0 0 118 -4,-0.9 -1,-0.3 -3,-0.3 -2,-0.2 0.847 99.0 43.9 -53.9 -34.3 32.4 48.1 41.3 8 871 A S T << S+ 0 0 20 -3,-1.4 203,-2.8 -4,-0.5 2,-0.3 0.380 83.6 122.2 -94.8 4.4 35.8 46.5 40.6 9 872 A K E < +A 210 0A 28 -3,-1.7 201,-0.3 201,-0.2 3,-0.1 -0.532 27.6 168.5 -72.2 127.5 35.3 43.4 42.7 10 873 A I E + 0 0 5 199,-3.0 2,-0.3 -2,-0.3 200,-0.2 0.460 66.1 30.4-118.9 -5.3 35.6 40.3 40.6 11 874 A L E +A 209 0A 0 198,-1.2 198,-2.0 13,-0.1 -1,-0.3 -0.945 53.9 176.0-153.6 132.2 35.7 37.6 43.3 12 875 A S E -A 208 0A 2 -2,-0.3 11,-2.4 196,-0.2 2,-0.7 -0.699 12.8-165.2-141.7 82.0 34.1 37.6 46.7 13 876 A L E +AB 207 22A 2 194,-2.7 194,-1.3 -2,-0.2 193,-0.4 -0.622 27.0 156.0 -75.7 112.9 34.7 34.3 48.6 14 877 A Q E - B 0 21A 20 7,-2.6 7,-2.9 -2,-0.7 2,-0.8 -0.945 48.4-115.0-138.9 156.1 32.3 34.2 51.5 15 878 A N E + B 0 20A 11 -2,-0.3 2,-0.4 29,-0.3 5,-0.2 -0.851 42.6 168.5 -90.5 109.7 30.5 31.8 53.8 16 879 A R - 0 0 103 3,-3.0 3,-0.5 -2,-0.8 -2,-0.0 -0.992 66.9 -8.2-127.7 126.0 26.7 32.1 53.1 17 880 A K S S- 0 0 202 -2,-0.4 -1,-0.2 1,-0.2 3,-0.1 0.937 129.2 -56.2 55.8 49.8 24.2 29.7 54.4 18 881 A N S S+ 0 0 110 1,-0.2 2,-0.3 21,-0.1 -1,-0.2 0.811 120.4 105.1 51.4 35.6 26.9 27.4 55.7 19 882 A T S S- 0 0 70 -3,-0.5 -3,-3.0 2,-0.0 2,-0.6 -0.998 72.6-123.7-142.7 138.0 28.4 27.2 52.1 20 883 A L E +B 15 0A 6 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.743 46.9 160.7 -81.7 122.2 31.4 28.8 50.6 21 884 A V E -B 14 0A 50 -7,-2.9 -7,-2.6 -2,-0.6 2,-0.7 -0.942 46.4-114.1-136.8 159.0 30.4 30.8 47.5 22 885 A D E +B 13 0A 15 6,-0.5 3,-0.3 -2,-0.3 5,-0.2 -0.880 30.4 178.0 -89.6 116.2 31.5 33.6 45.2 23 886 A T + 0 0 62 -11,-2.4 -1,-0.1 -2,-0.7 -10,-0.1 0.228 55.4 95.7-101.1 10.5 29.1 36.5 45.8 24 887 A S S S- 0 0 29 -14,-0.1 -1,-0.2 -12,-0.1 -13,-0.1 0.696 97.6-112.8 -75.5 -20.2 30.7 38.9 43.4 25 888 A G S S+ 0 0 51 -3,-0.3 -2,-0.1 -13,-0.1 -15,-0.1 0.165 99.5 95.5 105.6 -16.5 28.3 38.1 40.5 26 889 A Y S S- 0 0 102 -16,-0.1 37,-0.2 37,-0.0 40,-0.1 0.521 85.2-136.1 -87.0 -3.4 31.0 36.5 38.3 27 890 A N - 0 0 131 -5,-0.2 -4,-0.1 1,-0.1 -16,-0.1 0.874 24.8-169.3 58.2 47.4 30.0 33.1 39.7 28 891 A A - 0 0 15 1,-0.1 -6,-0.5 35,-0.1 2,-0.4 -0.381 26.9-114.6 -59.9 147.8 33.3 31.4 40.3 29 892 A E E -I 61 0B 119 32,-2.7 32,-3.3 -8,-0.1 2,-0.4 -0.728 33.4-166.7 -86.0 136.4 32.9 27.7 41.1 30 893 A V E +I 60 0B 27 -2,-0.4 2,-0.3 30,-0.2 30,-0.2 -0.987 9.7 173.4-128.8 126.3 33.9 26.8 44.7 31 894 A S E -I 59 0B 39 28,-2.3 28,-2.6 -2,-0.4 2,-0.4 -0.929 16.4-146.9-129.4 157.9 34.5 23.3 46.0 32 895 A E E -I 58 0B 75 -2,-0.3 2,-0.3 26,-0.2 26,-0.2 -0.946 12.8-179.6-121.3 145.2 35.8 21.8 49.2 33 896 A E E -I 57 0B 98 24,-2.3 24,-2.4 -2,-0.4 2,-0.0 -0.984 52.8 -2.7-137.3 147.7 37.8 18.6 49.9 34 897 A G S S- 0 0 54 -2,-0.3 2,-1.3 22,-0.2 22,-0.2 -0.299 115.8 -8.1 74.7-155.6 39.0 17.1 53.1 35 898 A D B S+o 55 0C 83 19,-2.2 21,-0.8 14,-0.1 2,-0.6 -0.634 70.2 159.8 -84.8 91.5 38.6 18.7 56.6 36 899 A V - 0 0 24 -2,-1.3 2,-0.5 19,-0.1 12,-0.2 -0.955 23.0-157.8-113.3 114.8 37.2 22.2 56.0 37 900 A Q E -C 47 0A 108 10,-1.9 10,-2.5 -2,-0.6 2,-0.4 -0.809 2.4-158.2 -95.8 124.0 35.5 23.7 59.0 38 901 A L E -C 46 0A 29 -2,-0.5 8,-0.2 8,-0.2 7,-0.1 -0.840 13.9-135.0 -99.3 134.5 32.9 26.5 58.5 39 902 A N - 0 0 44 6,-2.6 -21,-0.1 -2,-0.4 -24,-0.1 -0.762 7.8-159.9 -89.8 124.8 32.2 28.9 61.4 40 903 A P S S+ 0 0 93 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.646 73.9 64.1 -78.1 -14.6 28.4 29.5 61.7 41 904 A I S > S- 0 0 81 1,-0.1 3,-3.2 4,-0.1 4,-0.3 -0.706 99.3 -43.4-105.8 156.6 29.0 32.7 63.7 42 905 A F T 3 S+ 0 0 47 1,-0.4 -1,-0.1 -2,-0.3 0, 0.0 -0.300 125.4 34.0 -49.9 137.5 30.6 36.0 62.7 43 906 A P T 3 S- 0 0 16 0, 0.0 -1,-0.4 0, 0.0 -28,-0.2 -0.921 87.0-149.8 -93.1 20.1 33.1 36.3 61.1 44 907 A F < + 0 0 75 -3,-3.2 -29,-0.3 1,-0.1 162,-0.2 0.814 33.6 171.0 62.6 33.5 32.0 33.1 59.2 45 908 A D - 0 0 11 -4,-0.3 -6,-2.6 160,-0.1 2,-0.4 -0.230 30.3-130.2 -68.6 161.0 35.6 32.0 58.6 46 909 A F E -CD 38 204A 5 158,-2.7 158,-2.2 -8,-0.2 2,-0.4 -0.914 20.4-144.6-109.1 146.8 36.7 28.7 57.2 47 910 A K E -CD 37 203A 67 -10,-2.5 -10,-1.9 -2,-0.4 2,-0.3 -0.933 14.8-174.9-116.6 133.1 39.4 26.7 58.9 48 911 A L E - D 0 202A 1 154,-3.1 154,-2.7 -2,-0.4 2,-0.3 -0.908 8.8-152.4-121.0 152.3 42.2 24.5 57.4 49 912 A G E - D 0 201A 14 -14,-0.4 138,-0.5 -2,-0.3 152,-0.2 -0.812 12.8-141.2-120.1 162.7 44.8 22.3 59.0 50 913 A S S S+ 0 0 18 150,-1.5 2,-0.3 -2,-0.3 139,-0.2 0.642 70.3 85.1 -97.7 -18.5 48.2 21.2 57.8 51 914 A S S S+ 0 0 75 149,-0.2 -2,-0.1 3,-0.1 3,-0.1 -0.695 73.9 18.5 -99.9 139.8 48.5 17.6 58.9 52 915 A G S > S- 0 0 43 -2,-0.3 3,-0.8 1,-0.1 -3,-0.0 -0.056 80.4 -90.1 100.9 162.2 47.2 14.4 57.2 53 916 A E T 3 S+ 0 0 195 1,-0.2 -1,-0.1 -2,-0.0 -2,-0.0 0.756 123.4 60.9 -77.9 -24.4 46.2 13.5 53.7 54 917 A D T 3 S+ 0 0 106 -20,-0.1 -19,-2.2 -3,-0.1 -1,-0.2 0.064 76.0 140.2 -89.2 23.7 42.6 14.5 54.5 55 918 A R B < -o 35 0C 67 -3,-0.8 -19,-0.1 -21,-0.2 -5,-0.1 -0.347 62.1 -87.9 -66.4 152.1 43.6 18.1 55.2 56 919 A G - 0 0 0 -21,-0.8 131,-0.4 -22,-0.2 2,-0.4 -0.250 43.0-175.8 -64.8 147.4 41.2 20.7 54.0 57 920 A K E -I 33 0B 60 -24,-2.4 -24,-2.3 129,-0.1 2,-0.5 -0.979 8.4-166.6-145.3 122.3 41.4 22.1 50.5 58 921 A V E -IJ 32 185B 0 127,-2.5 127,-2.9 -2,-0.4 2,-0.5 -0.974 10.9-165.0-113.4 121.9 39.2 24.9 49.1 59 922 A I E -IJ 31 184B 27 -28,-2.6 -28,-2.3 -2,-0.5 2,-0.5 -0.924 5.2-167.1-112.8 120.5 39.4 25.3 45.4 60 923 A V E -IJ 30 183B 0 123,-3.3 123,-2.9 -2,-0.5 2,-0.6 -0.920 1.9-167.9-104.9 124.5 38.1 28.4 43.6 61 924 A T E -IJ 29 182B 33 -32,-3.3 -32,-2.7 -2,-0.5 121,-0.2 -0.924 13.4-159.6-114.7 106.9 37.7 28.2 39.8 62 925 A Q - 0 0 9 119,-3.1 2,-0.3 -2,-0.6 119,-0.1 -0.402 32.1 -89.7 -82.7 157.7 37.1 31.6 38.3 63 926 A N > - 0 0 75 -37,-0.2 4,-1.7 1,-0.1 3,-0.2 -0.517 38.1-138.5 -57.1 124.4 35.7 32.5 34.9 64 927 A E H > S+ 0 0 120 -2,-0.3 4,-2.3 1,-0.2 -1,-0.1 0.790 98.1 54.9 -66.5 -26.5 38.7 32.5 32.6 65 928 A N H > S+ 0 0 94 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.892 105.3 50.1 -74.1 -39.8 37.6 35.7 30.8 66 929 A I H > S+ 0 0 26 2,-0.2 4,-0.5 -3,-0.2 5,-0.2 0.902 112.5 49.7 -66.3 -36.6 37.2 37.8 33.9 67 930 A V H >X S+ 0 0 4 -4,-1.7 4,-2.5 1,-0.2 3,-1.6 0.971 111.0 48.6 -61.6 -52.9 40.7 36.7 34.9 68 931 A Y H 3< S+ 0 0 158 -4,-2.3 4,-0.4 1,-0.3 -2,-0.2 0.884 114.4 45.3 -54.9 -42.8 42.1 37.6 31.5 69 932 A N H 3< S+ 0 0 108 -4,-2.5 -1,-0.3 1,-0.1 -2,-0.2 0.464 123.0 34.8 -82.4 -0.8 40.4 41.0 31.5 70 933 A S H XX S+ 0 0 4 -3,-1.6 3,-0.6 -4,-0.5 4,-0.5 0.768 106.2 53.7-117.5 -43.7 41.5 41.8 35.1 71 934 A M T 3< S+ 0 0 4 -4,-2.5 -3,-0.1 1,-0.2 4,-0.1 0.575 92.6 67.2 -84.4 -13.1 44.8 40.5 36.2 72 935 A Y T 34 S+ 0 0 62 -4,-0.4 -1,-0.2 -5,-0.3 3,-0.1 0.633 109.6 28.5 -91.3 -13.7 47.2 41.8 33.6 73 936 A E T <4 S- 0 0 120 -3,-0.6 80,-2.7 1,-0.3 2,-0.3 0.759 126.8 -23.0-102.1 -79.3 47.1 45.5 34.3 74 937 A S E < +E 152 0A 14 -4,-0.5 -1,-0.3 137,-0.3 2,-0.3 -0.985 63.2 160.2-137.2 144.5 46.2 46.2 38.0 75 938 A F E -E 151 0A 0 76,-2.0 76,-2.7 -2,-0.3 2,-0.3 -0.971 22.1-145.3-154.9 168.0 44.5 44.2 40.7 76 939 A S E -EF 150 210A 0 134,-2.2 134,-2.9 -2,-0.3 2,-0.4 -0.993 5.5-161.5-137.3 145.8 44.1 43.9 44.5 77 940 A I E +EF 149 209A 0 72,-2.9 72,-2.9 -2,-0.3 2,-0.3 -0.996 16.1 176.8-126.7 127.3 43.7 40.9 46.7 78 941 A S E +EF 148 208A 0 130,-2.5 130,-2.8 -2,-0.4 2,-0.3 -0.974 8.2 144.3-133.8 148.7 42.3 41.2 50.2 79 942 A F E -E 147 0A 0 68,-2.0 68,-2.9 -2,-0.3 2,-0.4 -0.939 42.4-114.1-173.5 152.9 41.5 38.8 53.0 80 943 A W E +EF 146 205A 5 125,-2.5 125,-1.7 -2,-0.3 2,-0.3 -0.778 40.7 178.2 -90.6 140.0 41.4 38.2 56.7 81 944 A I E -EF 145 204A 0 64,-2.4 64,-2.4 -2,-0.4 2,-0.4 -0.996 18.3-171.3-145.0 146.0 43.7 35.5 57.9 82 945 A R E - 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