==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 12-JAN-13 4IQP . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR Z.FU,A.R.KROKEN,J.T.BARBIERI,J.-J.P.KIM . 419 3 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18889.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 280 66.8 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 . 160 38.2 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 . 6 1.4 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 . 53 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 3.1 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 1 0 0 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 . 8 3 6 8 2 3 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 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 1 876 A T 0 0 122 0, 0.0 200,-0.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 -21.9 30.5 13.1 14.6 2 877 A S E -A 200 0A 30 198,-0.2 16,-0.3 1,-0.1 198,-0.3 -0.623 360.0-165.2 -86.2 137.9 27.5 11.3 13.1 3 878 A I E S+ 0 0 19 196,-2.1 2,-0.3 -2,-0.3 197,-0.2 0.355 87.8 33.1 -96.6 1.1 27.2 11.0 9.3 4 879 A L E +A 199 0A 0 195,-1.0 195,-1.6 16,-0.1 2,-0.4 -0.862 61.8 177.7-159.7 121.1 23.6 10.0 9.8 5 880 A N E -A 198 0A 33 -2,-0.3 11,-3.2 193,-0.2 2,-0.7 -0.754 12.3-164.4-131.0 83.9 21.2 11.3 12.5 6 881 A L E +H 15 0B 9 191,-1.6 191,-0.4 -2,-0.4 2,-0.3 -0.585 26.8 150.2 -74.0 111.4 17.7 9.9 12.1 7 882 A R E -H 14 0B 39 7,-2.4 7,-2.4 -2,-0.7 2,-1.2 -0.985 53.3-114.6-143.3 150.6 15.3 11.9 14.3 8 883 A Y E +H 13 0B 45 -2,-0.3 5,-0.2 5,-0.2 29,-0.1 -0.746 46.1 167.2 -86.6 97.6 11.6 12.9 14.2 9 884 A E - 0 0 115 3,-1.2 -1,-0.2 -2,-1.2 4,-0.1 0.968 61.5 -16.2 -76.1 -87.4 12.0 16.7 13.7 10 885 A S S S- 0 0 81 2,-0.2 -2,-0.1 0, 0.0 3,-0.0 0.864 123.3 -41.1 -85.7 -91.6 8.7 18.4 12.8 11 886 A N S S+ 0 0 107 2,-0.0 2,-0.3 25,-0.0 -3,-0.1 -0.009 123.7 71.5-128.5 22.8 6.1 16.0 11.6 12 887 A H S S- 0 0 127 -5,-0.1 -3,-1.2 2,-0.0 2,-0.7 -0.963 81.2-116.6-140.5 155.2 8.5 14.0 9.5 13 888 A L E +H 8 0B 10 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.842 51.9 162.1 -93.0 115.0 11.3 11.5 10.1 14 889 A I E -H 7 0B 68 -7,-2.4 -7,-2.4 -2,-0.7 2,-0.7 -0.777 45.0-101.8-131.1 175.5 14.5 13.1 8.7 15 890 A D E -H 6 0B 10 6,-0.3 -9,-0.2 -2,-0.2 5,-0.1 -0.865 22.6-167.8-101.4 108.3 18.3 13.0 8.8 16 891 A L + 0 0 71 -11,-3.2 2,-0.1 -2,-0.7 -1,-0.1 0.382 55.1 108.6 -75.7 5.3 19.7 15.8 11.0 17 892 A S S > S- 0 0 13 -12,-0.1 3,-1.2 1,-0.1 -14,-0.1 -0.444 86.6-107.9 -82.8 158.7 23.2 15.2 9.6 18 893 A R T 3 S+ 0 0 221 -16,-0.3 -1,-0.1 1,-0.3 -15,-0.1 0.720 119.9 56.6 -55.3 -23.8 25.0 17.6 7.3 19 894 A Y T 3 S- 0 0 63 -16,-0.1 -1,-0.3 35,-0.0 37,-0.1 0.787 87.7-157.7 -80.1 -30.1 24.5 15.1 4.5 20 895 A A < - 0 0 59 -3,-1.2 2,-0.1 1,-0.1 -2,-0.1 0.936 11.8-155.6 49.4 60.4 20.7 15.0 4.8 21 896 A S - 0 0 4 1,-0.1 -6,-0.3 33,-0.1 32,-0.2 -0.401 22.8-102.4 -66.1 138.8 20.1 11.6 3.2 22 897 A K E -I 52 0C 131 30,-0.8 30,-3.0 29,-0.1 2,-0.4 -0.244 35.1-153.2 -62.5 149.2 16.6 11.1 1.8 23 898 A I E -I 51 0C 22 28,-0.2 2,-0.6 -10,-0.1 28,-0.2 -0.975 8.8-163.9-134.2 123.0 14.1 9.0 3.7 24 899 A N E -I 50 0C 63 26,-2.9 26,-2.5 -2,-0.4 2,-0.6 -0.909 9.7-158.0-107.9 119.9 11.2 7.0 2.4 25 900 A I E -I 49 0C 76 -2,-0.6 24,-0.2 24,-0.2 22,-0.0 -0.852 13.2-135.9-100.7 121.9 8.6 5.9 5.0 26 901 A G > - 0 0 15 22,-3.2 3,-0.9 -2,-0.6 21,-0.1 -0.264 24.7-111.3 -67.1 163.1 6.4 3.0 4.1 27 902 A S T 3 S+ 0 0 110 1,-0.2 20,-0.2 20,-0.0 -1,-0.1 0.521 110.2 57.1 -76.3 -7.6 2.6 3.2 4.8 28 903 A K T 3 S+ 0 0 112 18,-2.4 14,-0.5 20,-0.1 2,-0.4 0.055 75.2 117.6-113.0 27.7 2.6 0.6 7.6 29 904 A V E < -B 41 0A 20 -3,-0.9 2,-0.4 17,-0.3 12,-0.2 -0.780 51.9-150.9 -92.1 133.0 5.1 2.2 9.9 30 905 A N E -B 40 0A 66 10,-2.1 10,-3.4 -2,-0.4 2,-0.4 -0.879 4.7-157.2-109.6 139.0 3.8 3.3 13.3 31 906 A F E -B 39 0A 42 -2,-0.4 8,-0.2 8,-0.2 5,-0.2 -0.944 29.6-110.0-115.3 132.7 5.1 6.2 15.4 32 907 A D > - 0 0 21 6,-2.4 3,-1.5 3,-0.5 6,-0.2 -0.430 25.3-147.6 -61.5 113.2 4.6 6.4 19.1 33 908 A P T 3 S+ 0 0 108 0, 0.0 3,-0.4 0, 0.0 -1,-0.2 0.815 97.6 46.7 -51.5 -34.9 2.1 9.3 19.5 34 909 A I T 3 S+ 0 0 49 1,-0.3 2,-0.1 2,-0.0 -2,-0.1 0.618 133.1 15.9 -84.8 -13.6 3.6 10.3 22.8 35 910 A D X - 0 0 14 -3,-1.5 3,-2.6 3,-0.1 -3,-0.5 -0.565 67.1-171.0-159.8 82.4 7.2 10.1 21.5 36 911 A K T 3 S+ 0 0 88 -3,-0.4 -2,-0.0 1,-0.3 -4,-0.0 0.481 79.5 77.7 -61.1 -0.6 7.3 10.0 17.7 37 912 A N T 3 S+ 0 0 33 -5,-0.1 2,-0.6 -29,-0.1 159,-0.4 0.701 78.2 84.1 -79.5 -19.0 11.0 9.2 17.9 38 913 A Q S < S- 0 0 2 -3,-2.6 -6,-2.4 -6,-0.2 2,-0.5 -0.757 70.8-161.5 -87.8 119.6 10.0 5.7 18.8 39 914 A I E -BC 31 194A 13 155,-3.2 155,-1.9 -2,-0.6 2,-0.6 -0.876 7.2-153.0-108.1 131.3 9.3 3.7 15.6 40 915 A Q E -BC 30 193A 18 -10,-3.4 -10,-2.1 -2,-0.5 2,-0.6 -0.887 8.5-169.7-107.3 121.0 7.3 0.5 15.4 41 916 A L E -BC 29 192A 1 151,-2.5 151,-1.4 -2,-0.6 2,-0.1 -0.928 7.8-162.5-111.8 114.2 8.1 -1.9 12.5 42 917 A F E - C 0 191A 60 -2,-0.6 2,-2.2 -14,-0.5 140,-0.5 -0.430 37.4-101.1 -87.8 165.1 5.7 -4.8 12.1 43 918 A N S S+ 0 0 35 147,-1.9 2,-0.4 145,-0.2 147,-0.1 -0.439 85.0 121.1 -84.4 62.8 6.3 -8.0 10.1 44 919 A L S > S- 0 0 71 -2,-2.2 3,-2.5 3,-0.2 138,-0.2 -0.992 73.3-117.4-130.8 137.2 4.3 -6.5 7.3 45 920 A E T 3 S+ 0 0 130 -2,-0.4 -1,-0.1 1,-0.3 -19,-0.0 0.792 111.8 36.1 -39.1 -51.8 5.4 -5.8 3.7 46 921 A S T 3 S+ 0 0 27 1,-0.1 -18,-2.4 -20,-0.1 2,-1.2 0.204 87.7 102.6 -95.6 18.2 4.9 -2.0 3.7 47 922 A S < + 0 0 0 -3,-2.5 135,-0.5 -19,-0.2 2,-0.3 -0.687 63.1 108.7 -97.5 77.7 6.1 -1.5 7.3 48 923 A K - 0 0 63 -2,-1.2 -22,-3.2 133,-0.1 2,-0.4 -0.978 55.6-146.6-151.2 161.9 9.5 -0.2 6.4 49 924 A I E -IJ 25 180C 2 131,-2.0 131,-3.0 -2,-0.3 2,-0.5 -0.992 15.0-163.7-134.7 124.2 11.8 2.8 6.2 50 925 A E E -IJ 24 179C 50 -26,-2.5 -26,-2.9 -2,-0.4 2,-0.5 -0.930 3.4-158.3-112.4 131.5 14.4 3.2 3.5 51 926 A V E -IJ 23 178C 0 127,-2.6 127,-2.2 -2,-0.5 2,-0.9 -0.938 7.0-151.4-110.4 121.5 17.3 5.6 3.9 52 927 A I E -IJ 22 177C 64 -30,-3.0 -30,-0.8 -2,-0.5 2,-0.2 -0.838 20.9-142.9 -93.1 105.4 19.0 6.8 0.7 53 928 A L - 0 0 10 123,-2.1 5,-0.1 -2,-0.9 -49,-0.1 -0.500 21.3-106.4 -72.5 132.8 22.5 7.6 1.7 54 929 A K > - 0 0 101 -2,-0.2 3,-2.0 1,-0.2 4,-0.4 -0.342 32.4-118.5 -54.7 135.3 24.2 10.6 0.0 55 930 A N G > S+ 0 0 135 1,-0.3 3,-1.0 2,-0.2 -1,-0.2 0.792 111.7 68.3 -49.4 -28.6 26.7 9.1 -2.4 56 931 A A G 3 S+ 0 0 83 1,-0.2 -1,-0.3 -37,-0.1 -2,-0.1 0.832 104.5 38.1 -62.2 -35.3 29.4 10.9 -0.4 57 932 A I G < S+ 0 0 22 -3,-2.0 2,-0.3 119,-0.1 -1,-0.2 0.244 78.7 126.9-104.4 13.7 28.9 8.7 2.7 58 933 A V < - 0 0 21 -3,-1.0 2,-0.2 -4,-0.4 118,-0.1 -0.560 67.4-114.6 -70.0 128.9 28.3 5.3 1.2 59 934 A Y + 0 0 31 116,-0.4 115,-1.1 -2,-0.3 2,-0.1 -0.480 54.1 146.5 -69.9 133.4 30.8 2.9 2.8 60 935 A N E +O 173 0D 80 113,-0.2 2,-0.3 -2,-0.2 113,-0.2 -0.569 31.8 105.7-165.8 88.8 33.4 1.5 0.3 61 936 A S E -O 172 0D 12 111,-2.1 111,-2.3 -2,-0.1 -2,-0.0 -0.996 59.3-138.9-165.7 166.0 36.8 0.9 1.8 62 937 A M S S+ 0 0 119 -2,-0.3 -1,-0.1 109,-0.2 111,-0.0 0.613 106.1 18.6-103.7 -19.0 39.4 -1.5 3.1 63 938 A Y S S+ 0 0 160 109,-0.1 85,-0.3 2,-0.1 2,-0.2 0.516 82.7 121.0-132.2 -8.7 40.4 0.6 6.2 64 939 A E - 0 0 86 84,-0.1 2,-0.2 83,-0.1 138,-0.1 -0.444 53.8-139.5 -64.8 125.7 37.8 3.2 7.1 65 940 A N + 0 0 44 136,-0.3 2,-0.3 -2,-0.2 82,-0.2 -0.546 28.9 168.4 -83.7 152.3 36.5 2.7 10.6 66 941 A F E -D 146 0A 12 80,-1.6 80,-1.5 135,-0.2 2,-0.3 -0.988 15.8-168.9-161.3 157.4 32.8 3.0 11.5 67 942 A S E -DE 145 200A 0 133,-2.0 133,-2.3 -2,-0.3 2,-0.3 -0.848 6.1-154.6-139.7 174.0 30.2 2.4 14.1 68 943 A T E -DE 144 199A 0 76,-2.1 76,-2.8 -2,-0.3 2,-0.3 -0.985 8.5-173.5-153.7 143.2 26.4 2.4 14.6 69 944 A S E +DE 143 198A 0 129,-1.7 129,-2.7 -2,-0.3 2,-0.3 -0.978 14.2 144.4-140.3 153.5 24.1 2.9 17.6 70 945 A F E -D 142 0A 1 72,-1.9 72,-3.1 -2,-0.3 2,-0.3 -0.938 38.7-114.9-176.6 160.0 20.4 2.7 18.2 71 946 A W E -DE 141 195A 16 124,-2.3 124,-1.8 -2,-0.3 2,-0.3 -0.837 32.2-176.2-107.0 147.2 17.9 1.7 20.9 72 947 A I E -DE 140 194A 1 68,-2.1 68,-2.3 -2,-0.3 2,-0.5 -0.996 22.0-156.0-145.6 148.3 15.5 -1.2 20.4 73 948 A R E - E 0 193A 3 120,-2.5 120,-1.6 -2,-0.3 66,-0.2 -0.938 17.7-165.8-126.8 105.8 12.6 -2.8 22.2 74 949 A I - 0 0 1 -2,-0.5 63,-2.4 64,-0.5 64,-0.2 -0.832 19.2-128.0 -97.7 116.9 12.2 -6.4 21.2 75 950 A P - 0 0 2 0, 0.0 341,-0.2 0, 0.0 62,-0.1 -0.167 39.8 -89.4 -56.4 154.8 8.9 -8.1 22.2 76 951 A K - 0 0 0 339,-3.0 2,-0.6 60,-0.1 198,-0.1 -0.404 42.8-110.7 -66.4 143.0 9.3 -11.4 24.1 77 952 A Y - 0 0 2 1,-0.1 -1,-0.1 196,-0.1 3,-0.0 -0.700 35.8-171.0 -77.9 120.6 9.4 -14.4 21.8 78 953 A F + 0 0 61 -2,-0.6 2,-0.3 1,-0.1 -1,-0.1 0.774 50.0 7.8 -87.2 -32.2 6.1 -16.2 22.5 79 954 A N S > S- 0 0 71 194,-0.1 3,-2.1 193,-0.0 4,-0.2 -0.908 79.7 -82.2-148.1 178.4 6.3 -19.6 20.6 80 955 A S G > S+ 0 0 84 1,-0.3 3,-1.3 -2,-0.3 -3,-0.0 0.638 109.0 74.5 -55.5 -22.0 8.2 -22.2 18.6 81 956 A I G 3 S+ 0 0 75 1,-0.3 -1,-0.3 105,-0.0 105,-0.2 0.775 95.4 54.1 -65.4 -22.2 7.8 -20.5 15.3 82 957 A S G X S+ 0 0 4 -3,-2.1 23,-0.7 104,-0.1 3,-0.7 0.533 84.9 106.4 -86.8 -9.8 10.4 -18.0 16.5 83 958 A L T < S- 0 0 70 -3,-1.3 3,-0.0 1,-0.2 23,-0.0 -0.519 91.7 -0.7 -73.2 138.2 13.0 -20.7 17.3 84 959 A N T 3 S+ 0 0 138 -2,-0.2 -1,-0.2 1,-0.1 2,-0.2 0.911 96.6 123.7 49.5 54.1 15.9 -20.9 14.9 85 960 A N < - 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M 0 107C 17 3,-1.4 3,-2.5 -2,-0.3 -18,-0.1 -0.923 60.5 -41.2-163.7 173.7 16.7 -14.5 16.3 105 980 A Y T 3 S- 0 0 56 -23,-0.7 -21,-0.1 -2,-0.3 3,-0.1 -0.264 129.7 -11.7 -49.1 113.1 15.3 -16.1 19.4 106 981 A G T 3 S+ 0 0 4 1,-0.1 20,-2.3 19,-0.1 2,-0.3 0.721 118.8 94.6 66.8 24.4 17.2 -14.5 22.2 107 982 A E E < -MN 104 125C 31 -3,-2.5 -3,-1.4 18,-0.2 2,-0.5 -0.996 54.6-154.2-152.8 155.9 19.9 -12.7 20.1 108 983 A I E -MN 103 124C 1 16,-2.2 16,-1.9 -2,-0.3 2,-0.4 -0.984 29.1-161.3-124.3 114.9 21.0 -9.6 18.3 109 984 A I E -MN 102 123C 1 -7,-3.3 -7,-2.9 -2,-0.5 2,-0.4 -0.821 12.1-161.1-107.6 138.9 23.4 -10.3 15.4 110 985 A W E -MN 101 122C 1 12,-2.9 12,-2.1 -2,-0.4 2,-0.4 -0.952 13.9-167.4-113.6 132.8 25.9 -8.1 13.6 111 986 A T E -MN 100 121C 5 -11,-2.2 -11,-1.2 -2,-0.4 2,-0.4 -0.982 10.2-179.8-129.8 129.1 27.1 -9.1 10.2 112 987 A L E +MN 99 120C 0 8,-2.4 8,-2.3 -2,-0.4 2,-0.3 -0.980 7.0 174.9-124.2 134.9 30.0 -7.8 8.1 113 988 A Q E -MN 98 119C 29 -15,-2.2 -15,-2.5 -2,-0.4 60,-0.3 -0.995 17.1-146.6-143.3 134.4 31.0 -9.1 4.7 114 989 A D > - 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