==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-JAN-09 3FUO . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR Z.FU,C.CHEN,J.T.BARBIERI,J.-J.P.KIM,M.R.BALDWIN . 416 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19189.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 266 63.9 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 . 158 38.0 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 . 5 1.2 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 . 1 0.2 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 . 39 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 3.6 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 0 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 . 6 6 5 6 2 4 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 . 2 2 0 0 0 1 1 0 0 0 1 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 1 875 A T 0 0 153 0, 0.0 200,-0.4 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 -10.4 21.2 39.1 33.3 2 876 A S - 0 0 10 198,-0.1 198,-0.3 1,-0.1 3,-0.2 -0.440 360.0-140.3 -77.9 154.5 21.7 37.8 29.8 3 877 A I S S+ 0 0 12 196,-2.2 2,-0.3 1,-0.3 16,-0.2 0.495 95.6 34.5 -92.4 -5.3 24.6 35.4 29.2 4 878 A L E +A 199 0A 0 195,-1.2 195,-1.9 16,-0.1 2,-0.3 -0.922 63.7 173.5-149.0 119.1 25.4 37.1 25.9 5 879 A N E -A 198 0A 35 -2,-0.3 11,-2.8 193,-0.2 2,-0.6 -0.738 14.6-164.5-131.4 80.9 25.0 40.8 25.4 6 880 A L E +H 15 0B 12 191,-1.6 191,-0.3 -2,-0.3 2,-0.3 -0.568 24.3 152.4 -72.4 113.8 26.3 41.9 22.0 7 881 A R E -H 14 0B 33 7,-2.9 7,-2.6 -2,-0.6 2,-0.9 -0.998 50.2-115.0-145.4 145.9 26.8 45.6 21.8 8 882 A Y E +H 13 0B 36 -2,-0.3 5,-0.3 5,-0.2 29,-0.1 -0.706 46.6 174.6 -80.4 109.6 29.1 48.1 20.0 9 883 A E - 0 0 88 3,-3.0 27,-0.1 -2,-0.9 -1,-0.1 0.257 55.5 -21.5 -91.6-142.6 31.2 49.6 22.8 10 884 A S S S- 0 0 101 1,-0.2 -2,-0.1 3,-0.0 3,-0.0 0.839 130.3 -38.8 -28.0 -81.2 34.1 52.1 22.5 11 885 A N S S+ 0 0 120 25,-0.0 2,-0.3 2,-0.0 -1,-0.2 -0.078 124.0 80.7-143.8 31.7 34.9 51.2 18.9 12 886 A H S S- 0 0 127 -5,-0.1 -3,-3.0 2,-0.0 2,-0.7 -0.991 75.5-121.5-143.4 149.6 34.4 47.5 19.0 13 887 A L E +H 8 0B 9 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.822 54.5 157.7 -88.8 114.9 31.5 45.0 18.8 14 888 A I E -H 7 0B 61 -7,-2.6 -7,-2.9 -2,-0.7 2,-0.6 -0.852 48.5-103.6-137.2 172.6 31.8 43.1 22.1 15 889 A D E -H 6 0B 8 6,-0.4 -9,-0.2 -2,-0.3 8,-0.0 -0.883 23.5-166.4 -99.3 118.7 29.9 40.9 24.6 16 890 A L + 0 0 75 -11,-2.8 -1,-0.1 -2,-0.6 -10,-0.1 0.572 55.5 105.4 -81.0 -10.1 29.1 43.0 27.7 17 891 A S S > S- 0 0 15 1,-0.1 3,-1.1 -12,-0.1 -14,-0.1 -0.154 91.1-100.4 -67.6 166.3 28.2 39.9 29.7 18 892 A R T 3 S+ 0 0 167 1,-0.3 -1,-0.1 2,-0.1 -15,-0.1 0.679 122.2 59.2 -60.5 -18.4 30.5 38.5 32.5 19 893 A Y T 3 S- 0 0 52 -16,-0.2 -1,-0.3 35,-0.0 3,-0.1 0.764 84.4-158.2 -83.1 -27.7 31.6 35.9 30.0 20 894 A A < - 0 0 61 -3,-1.1 3,-0.1 1,-0.1 -2,-0.1 0.911 17.4-156.7 48.3 50.1 32.9 38.3 27.4 21 895 A S - 0 0 2 1,-0.1 -6,-0.4 33,-0.1 32,-0.2 -0.271 22.4 -97.7 -58.4 143.1 32.7 35.8 24.6 22 896 A K E -I 52 0C 113 30,-1.0 30,-3.2 -3,-0.1 2,-0.5 -0.373 34.3-154.5 -66.6 135.6 34.9 36.4 21.6 23 897 A I E -I 51 0C 31 28,-0.2 2,-0.5 -10,-0.2 28,-0.2 -0.951 5.4-165.3-117.0 127.1 33.5 38.1 18.5 24 898 A N E -I 50 0C 67 26,-3.1 26,-2.9 -2,-0.5 2,-0.5 -0.953 10.4-158.0-112.6 119.9 35.0 37.7 15.0 25 899 A I E -I 49 0C 73 -2,-0.5 24,-0.2 24,-0.2 22,-0.1 -0.846 11.9-131.2-103.1 128.4 33.8 40.3 12.4 26 900 A G > - 0 0 17 22,-3.5 3,-0.7 -2,-0.5 21,-0.1 -0.171 23.5-113.4 -68.1 167.7 34.0 39.6 8.7 27 901 A S T 3 S+ 0 0 93 1,-0.2 20,-0.2 19,-0.0 -1,-0.1 0.638 110.6 53.2 -79.5 -14.1 35.5 42.1 6.3 28 902 A K T 3 S+ 0 0 108 18,-1.9 14,-0.5 20,-0.1 2,-0.4 -0.150 76.5 119.4-113.7 38.0 32.2 42.9 4.6 29 903 A V < - 0 0 19 -3,-0.7 2,-0.4 17,-0.2 12,-0.2 -0.869 50.5-149.3-102.2 134.1 30.0 43.8 7.6 30 904 A N E -B 40 0A 64 10,-1.9 10,-3.1 -2,-0.4 2,-0.5 -0.898 5.4-158.6-109.6 134.3 28.6 47.3 7.6 31 905 A F E -B 39 0A 32 -2,-0.4 8,-0.2 8,-0.2 5,-0.2 -0.939 28.4-113.5-112.6 127.1 27.9 49.3 10.7 32 906 A D > - 0 0 25 6,-2.6 3,-0.9 -2,-0.5 6,-0.3 -0.375 22.5-145.1 -57.3 115.3 25.4 52.2 10.7 33 907 A P T 3 S+ 0 0 116 0, 0.0 3,-0.4 0, 0.0 -1,-0.2 0.814 97.8 53.3 -54.1 -34.7 27.6 55.4 11.3 34 908 A I T 3 S+ 0 0 69 1,-0.3 2,-0.2 2,-0.0 -2,-0.1 0.809 133.1 6.8 -72.4 -29.6 24.8 57.1 13.3 35 909 A D X - 0 0 21 -3,-0.9 3,-2.7 3,-0.1 -3,-0.4 -0.675 65.5-162.9-155.0 93.2 24.5 54.0 15.6 36 910 A K T 3 S+ 0 0 80 -3,-0.4 -27,-0.1 1,-0.3 -4,-0.1 0.468 83.9 78.6 -60.3 -0.2 27.0 51.3 15.2 37 911 A N T 3 S+ 0 0 31 -5,-0.1 2,-0.7 -29,-0.1 159,-0.3 0.705 77.5 84.7 -78.8 -18.7 24.8 48.9 17.1 38 912 A Q S < S- 0 0 3 -3,-2.7 -6,-2.6 -6,-0.3 2,-0.4 -0.768 70.6-167.8 -87.8 114.9 22.8 48.6 13.8 39 913 A I E -BC 31 194A 14 155,-2.9 155,-2.3 -2,-0.7 2,-0.5 -0.887 12.7-154.4-111.2 133.1 24.6 46.0 11.7 40 914 A Q E -BC 30 193A 21 -10,-3.1 -10,-1.9 -2,-0.4 2,-0.5 -0.911 7.9-168.5-109.2 126.3 24.0 45.2 8.1 41 915 A L E - C 0 192A 1 151,-2.5 151,-1.8 -2,-0.5 2,-0.1 -0.965 8.6-160.1-115.1 125.6 24.8 41.7 6.7 42 916 A F E - C 0 191A 66 -14,-0.5 2,-1.8 -2,-0.5 140,-0.5 -0.398 37.3 -94.0 -95.6 174.0 24.9 41.2 3.0 43 917 A N S S+ 0 0 35 147,-1.0 2,-0.3 145,-0.4 147,-0.1 -0.510 88.5 113.0 -88.6 67.0 24.6 38.0 0.9 44 918 A L S > S- 0 0 86 -2,-1.8 3,-1.2 3,-0.3 138,-0.2 -0.986 75.6-126.5-137.9 146.2 28.4 37.6 0.8 45 919 A E T 3 S+ 0 0 120 -2,-0.3 -1,-0.1 1,-0.3 -17,-0.0 0.846 113.3 52.8 -59.7 -33.6 30.7 35.0 2.4 46 920 A S T 3 S+ 0 0 50 1,-0.1 -18,-1.9 -20,-0.1 2,-1.3 0.578 87.2 86.9 -78.2 -14.7 32.6 37.9 3.9 47 921 A S < + 0 0 0 -3,-1.2 135,-0.5 -20,-0.2 2,-0.3 -0.679 69.6 107.9 -91.4 87.1 29.6 39.5 5.5 48 922 A K - 0 0 64 -2,-1.3 -22,-3.5 133,-0.1 2,-0.4 -0.985 51.7-150.3-156.5 162.6 29.4 37.7 8.8 49 923 A I E -IJ 25 180C 3 131,-1.8 131,-3.2 -2,-0.3 2,-0.5 -0.989 16.2-162.2-139.3 126.1 30.0 37.8 12.6 50 924 A E E -IJ 24 179C 51 -26,-2.9 -26,-3.1 -2,-0.4 2,-0.6 -0.950 4.2-155.7-115.8 129.1 30.9 34.8 14.6 51 925 A V E -IJ 23 178C 1 127,-2.9 127,-2.0 -2,-0.5 2,-1.0 -0.909 6.0-152.5-105.2 120.9 30.6 34.5 18.4 52 926 A I E -IJ 22 177C 52 -30,-3.2 -30,-1.0 -2,-0.6 125,-0.2 -0.806 22.9-144.1 -92.8 98.6 32.9 32.1 20.2 53 927 A L - 0 0 11 123,-1.9 2,-0.1 -2,-1.0 5,-0.1 -0.322 16.8-109.8 -65.9 141.8 30.9 31.1 23.2 54 928 A K > - 0 0 98 1,-0.1 3,-2.1 3,-0.1 4,-0.4 -0.494 33.0-115.3 -67.5 142.6 32.6 30.5 26.5 55 929 A N G > S+ 0 0 134 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.834 110.9 66.8 -48.7 -39.5 32.4 26.8 27.3 56 930 A A G 3 S+ 0 0 82 1,-0.3 -1,-0.3 -37,-0.1 -3,-0.0 0.736 106.6 40.0 -56.8 -25.9 30.3 27.4 30.4 57 931 A I G < S+ 0 0 20 -3,-2.1 -1,-0.3 119,-0.1 2,-0.2 0.355 79.3 122.8-108.8 6.1 27.4 28.6 28.3 58 932 A V < - 0 0 22 -3,-1.5 2,-0.5 -4,-0.4 118,-0.1 -0.514 68.6-117.0 -66.6 131.2 27.5 26.2 25.4 59 933 A Y + 0 0 26 116,-0.4 115,-2.2 -2,-0.2 2,-0.2 -0.601 54.3 143.4 -79.9 123.7 24.0 24.5 25.2 60 934 A N E +O 173 0D 84 -2,-0.5 2,-0.3 113,-0.2 113,-0.2 -0.648 35.3 104.3-156.8 88.4 24.0 20.8 25.8 61 935 A S E -O 172 0D 21 111,-2.0 111,-2.7 -2,-0.2 -2,-0.0 -0.987 57.8-144.4-163.3 167.3 21.0 19.6 27.8 62 936 A M S S+ 0 0 85 -2,-0.3 -1,-0.1 109,-0.2 111,-0.0 0.418 103.2 29.9-113.4 -8.5 17.6 18.0 27.9 63 937 A Y S S+ 0 0 157 2,-0.1 85,-0.3 86,-0.0 2,-0.3 0.651 83.5 105.8-127.3 -24.3 16.1 20.3 30.5 64 938 A E - 0 0 122 84,-0.1 2,-0.1 83,-0.1 138,-0.1 -0.469 56.3-140.3 -73.2 130.0 17.6 23.8 30.6 65 939 A N + 0 0 44 -2,-0.3 2,-0.3 136,-0.2 82,-0.2 -0.472 25.5 172.3 -83.6 155.4 15.4 26.6 29.3 66 940 A F E -D 146 0A 9 80,-1.3 80,-1.4 135,-0.2 2,-0.3 -0.988 13.0-162.9-159.1 158.3 16.8 29.5 27.3 67 941 A S E -DE 145 200A 0 133,-2.2 133,-3.2 -2,-0.3 2,-0.3 -0.949 2.9-158.1-142.7 162.3 15.7 32.5 25.3 68 942 A T E -DE 144 199A 0 76,-2.4 76,-2.7 -2,-0.3 2,-0.3 -0.990 8.4-176.0-141.9 148.2 17.0 34.9 22.7 69 943 A S E +DE 143 198A 0 129,-1.9 129,-2.4 -2,-0.3 2,-0.3 -0.981 13.6 143.8-143.7 153.4 16.1 38.4 21.6 70 944 A F E -D 142 0A 0 72,-2.0 72,-3.2 -2,-0.3 2,-0.4 -0.946 40.3-112.3-175.7 164.1 17.2 40.8 18.9 71 945 A W E -DE 141 195A 17 124,-2.6 124,-1.9 -2,-0.3 2,-0.3 -0.864 32.7-175.4-109.5 148.4 15.8 43.5 16.6 72 946 A I E -DE 140 194A 0 68,-2.2 68,-2.4 -2,-0.4 2,-0.5 -0.993 19.7-158.9-144.6 148.0 15.8 43.0 12.9 73 947 A R E - E 0 193A 6 120,-2.4 120,-1.5 -2,-0.3 66,-0.2 -0.934 17.6-165.4-131.0 106.3 14.8 45.1 9.8 74 948 A I - 0 0 3 -2,-0.5 63,-2.2 64,-0.5 64,-0.2 -0.828 18.5-126.8 -98.6 120.6 14.1 42.9 6.8 75 949 A P - 0 0 0 0, 0.0 338,-0.2 0, 0.0 62,-0.1 -0.253 40.3 -91.1 -60.7 151.5 14.0 44.6 3.3 76 950 A K - 0 0 1 336,-2.9 2,-0.4 60,-0.1 198,-0.1 -0.312 44.7-108.6 -61.4 147.0 10.8 43.9 1.3 77 951 A Y + 0 0 1 196,-0.2 -1,-0.1 1,-0.1 3,-0.0 -0.708 41.5 174.1 -80.7 129.0 11.1 40.8 -0.9 78 952 A F + 0 0 52 -2,-0.4 2,-0.3 1,-0.1 -1,-0.1 0.738 51.2 58.0-106.8 -33.2 11.3 41.9 -4.5 79 953 A N S > S- 0 0 71 1,-0.1 3,-2.0 194,-0.1 4,-0.2 -0.785 70.8-130.6-110.0 150.0 11.9 38.8 -6.6 80 954 A S G > S+ 0 0 81 -2,-0.3 3,-1.9 1,-0.3 -1,-0.1 0.698 103.1 78.5 -64.1 -18.8 10.1 35.5 -7.1 81 955 A I G 3 S+ 0 0 78 1,-0.3 -1,-0.3 105,-0.1 105,-0.2 0.625 87.6 59.8 -65.8 -10.9 13.5 33.9 -6.5 82 956 A S G X S+ 0 0 1 -3,-2.0 23,-0.8 104,-0.1 3,-0.8 0.562 80.7 102.5 -92.7 -11.5 12.8 34.6 -2.9 83 957 A L T < S+ 0 0 46 -3,-1.9 3,-0.0 1,-0.3 23,-0.0 -0.560 95.1 4.5 -73.6 135.1 9.6 32.5 -2.9 84 958 A N T 3 S+ 0 0 143 -2,-0.3 -1,-0.3 1,-0.1 2,-0.2 0.937 98.1 122.3 54.8 53.6 10.2 29.1 -1.2 85 959 A N < - 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M 0 107C 20 3,-1.5 3,-2.2 -2,-0.3 -18,-0.1 -0.912 58.6 -45.8-157.2 172.4 11.9 33.0 4.0 105 979 A Y T 3 S- 0 0 56 -23,-0.8 -21,-0.1 -2,-0.3 3,-0.1 -0.269 127.9 -8.8 -50.3 117.2 9.4 35.0 2.0 106 980 A G T 3 S+ 0 0 5 1,-0.1 20,-2.6 19,-0.1 2,-0.3 0.765 120.4 87.2 65.2 27.9 7.2 36.7 4.5 107 981 A E E < -MN 104 125C 35 -3,-2.2 -3,-1.5 18,-0.2 2,-0.4 -1.000 57.0-149.1-159.8 159.0 8.4 34.9 7.6 108 982 A I E -MN 103 124C 0 16,-2.1 16,-2.6 -2,-0.3 2,-0.4 -0.998 30.2-160.9-124.7 126.3 10.9 34.5 10.5 109 983 A I E -MN 102 123C 0 -7,-3.6 -7,-2.7 -2,-0.4 2,-0.5 -0.917 15.3-163.2-120.4 139.7 11.6 31.0 11.6 110 984 A W E -MN 101 122C 1 12,-2.6 12,-2.1 -2,-0.4 2,-0.4 -0.966 16.0-171.2-115.8 128.6 13.0 29.4 14.8 111 985 A T E -MN 100 121C 4 -11,-2.2 -11,-1.4 -2,-0.5 2,-0.4 -0.984 8.2-175.6-128.4 131.7 14.2 25.8 14.5 112 986 A L E +MN 99 120C 1 8,-2.6 8,-2.1 -2,-0.4 2,-0.3 -0.948 5.7 178.5-120.5 143.0 15.3 23.4 17.3 113 987 A Q E -MN 98 119C 36 -15,-1.9 -15,-2.4 -2,-0.4 60,-0.3 -0.962 13.9-148.8-149.1 128.2 16.7 19.9 16.8 114 988 A D > - 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