==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 16-OCT-00 1G24 . COMPND 2 MOLECULE: EXOENZYME C3; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR S.HAN,A.S.ARVAI,S.B.CLANCY,J.A.TAINER . 840 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42366.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 612 72.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 154 18.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 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-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 . 82 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 94 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 217 25.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 0 0 1 3 1 4 0 3 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 0 4 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 . 11 4 0 8 0 0 4 0 4 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 0 0 4 0 0 0 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 41 A A 0 0 124 0, 0.0 681,-0.1 0, 0.0 680,-0.0 0.000 360.0 360.0 360.0-135.4 82.1 21.5 25.1 2 42 A Y + 0 0 96 679,-0.1 2,-0.2 2,-0.0 684,-0.1 0.303 360.0 111.5 -95.6 8.4 81.5 22.3 21.4 3 43 A S - 0 0 64 1,-0.1 2,-0.1 682,-0.0 679,-0.1 -0.516 69.6-116.3 -82.5 151.7 81.7 18.6 20.5 4 44 A N - 0 0 22 -2,-0.2 2,-0.5 678,-0.1 689,-0.1 -0.417 24.1-119.1 -83.2 162.1 78.7 16.7 19.2 5 45 A T - 0 0 97 687,-0.4 2,-0.5 -2,-0.1 78,-0.2 -0.904 22.6-166.7-108.6 127.1 77.2 13.8 21.0 6 46 A Y - 0 0 41 -2,-0.5 78,-0.2 76,-0.1 2,-0.1 -0.954 20.5-127.4-114.8 127.9 77.0 10.3 19.4 7 47 A Q B -a 84 0A 102 76,-2.6 78,-2.3 -2,-0.5 2,-0.4 -0.362 19.0-157.9 -71.0 148.9 74.8 7.6 20.9 8 48 A E - 0 0 100 76,-0.2 2,-0.3 -2,-0.1 130,-0.1 -0.993 14.3-131.3-132.5 126.6 76.3 4.2 21.7 9 49 A F + 0 0 33 128,-0.7 3,-0.1 -2,-0.4 75,-0.0 -0.578 30.2 166.8 -75.7 135.1 74.2 1.1 22.1 10 50 A T + 0 0 116 -2,-0.3 2,-0.5 1,-0.2 -1,-0.1 0.323 61.9 68.3-127.5 -0.3 75.0 -0.9 25.2 11 51 A N >> - 0 0 81 1,-0.1 4,-2.3 2,-0.0 3,-0.5 -0.948 63.8-159.8-126.4 108.1 72.1 -3.3 25.2 12 52 A I H 3> S+ 0 0 76 -2,-0.5 4,-2.6 1,-0.2 5,-0.2 0.867 91.2 56.9 -55.6 -41.5 72.0 -5.8 22.4 13 53 A D H 3> S+ 0 0 129 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.879 112.6 41.1 -59.1 -39.7 68.3 -6.5 22.7 14 54 A Q H <> S+ 0 0 120 -3,-0.5 4,-3.3 2,-0.2 -1,-0.2 0.832 111.0 56.1 -77.6 -33.3 67.5 -2.8 22.2 15 55 A A H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.928 111.1 45.6 -62.2 -43.1 70.1 -2.4 19.4 16 56 A K H X S+ 0 0 96 -4,-2.6 4,-2.9 2,-0.2 -2,-0.2 0.916 114.1 47.8 -65.5 -43.6 68.3 -5.2 17.6 17 57 A A H X S+ 0 0 48 -4,-1.7 4,-2.2 -5,-0.2 -2,-0.2 0.916 113.8 48.1 -63.9 -41.6 64.9 -3.7 18.3 18 58 A W H X S+ 0 0 44 -4,-3.3 4,-1.7 2,-0.2 -2,-0.2 0.925 114.3 45.4 -64.5 -46.1 66.2 -0.3 17.1 19 59 A G H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.925 111.6 51.9 -64.1 -44.8 67.7 -1.7 14.0 20 60 A N H X S+ 0 0 58 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.900 107.3 54.7 -58.1 -40.3 64.7 -3.8 13.2 21 61 A A H X S+ 0 0 33 -4,-2.2 4,-0.5 2,-0.2 -1,-0.2 0.877 109.7 45.4 -61.7 -40.0 62.5 -0.6 13.6 22 62 A Q H >X S+ 0 0 37 -4,-1.7 3,-1.3 1,-0.2 4,-0.5 0.932 111.2 53.8 -69.3 -44.1 64.6 1.2 11.0 23 63 A Y H >X S+ 0 0 51 -4,-2.7 3,-1.5 1,-0.3 4,-0.6 0.896 100.2 60.5 -55.4 -44.4 64.6 -1.7 8.7 24 64 A K H 3< S+ 0 0 168 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.731 107.9 46.5 -57.9 -22.4 60.8 -1.9 8.8 25 65 A K H << S+ 0 0 134 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.492 87.9 85.3-100.6 -4.5 60.7 1.6 7.3 26 66 A Y H << S- 0 0 16 -3,-1.5 -2,-0.1 -4,-0.5 -1,-0.1 0.898 73.6-152.7 -63.5 -42.5 63.2 1.2 4.5 27 67 A G < - 0 0 57 -4,-0.6 -3,-0.1 1,-0.2 2,-0.1 0.899 23.1-172.5 69.2 38.9 60.7 -0.1 2.0 28 68 A L - 0 0 18 -5,-0.3 -1,-0.2 1,-0.1 2,-0.1 -0.383 18.7-122.7 -66.5 143.2 63.5 -2.0 0.2 29 69 A S > - 0 0 43 1,-0.1 4,-2.2 -2,-0.1 5,-0.2 -0.328 25.2-106.0 -80.0 167.3 62.6 -3.7 -3.1 30 70 A K H > S+ 0 0 153 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.906 121.8 49.0 -60.4 -42.6 63.1 -7.4 -3.7 31 71 A S H > S+ 0 0 49 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.822 108.9 52.7 -68.5 -31.7 66.1 -6.7 -6.0 32 72 A E H > S+ 0 0 15 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.912 110.4 47.9 -70.4 -40.8 67.7 -4.4 -3.4 33 73 A K H X S+ 0 0 77 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.915 110.5 51.5 -65.1 -41.8 67.4 -7.0 -0.7 34 74 A E H X S+ 0 0 110 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.878 107.8 53.3 -62.5 -36.1 68.9 -9.6 -3.0 35 75 A A H X S+ 0 0 6 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.894 110.2 47.1 -64.5 -40.3 71.8 -7.3 -3.8 36 76 A I H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.913 111.4 50.5 -68.0 -43.6 72.4 -6.9 -0.0 37 77 A V H X S+ 0 0 36 -4,-2.7 4,-1.4 1,-0.2 -2,-0.2 0.951 111.1 49.7 -59.5 -46.3 72.2 -10.7 0.5 38 78 A S H X S+ 0 0 33 -4,-2.8 4,-1.0 1,-0.2 3,-0.3 0.901 107.7 54.2 -59.2 -41.4 74.7 -11.1 -2.4 39 79 A Y H >X S+ 0 0 4 -4,-2.2 3,-0.9 1,-0.2 4,-0.8 0.928 105.9 51.9 -58.2 -46.7 77.0 -8.6 -0.8 40 80 A T H 3< S+ 0 0 21 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.805 110.3 50.0 -61.9 -27.5 77.1 -10.4 2.5 41 81 A K H 3< S+ 0 0 132 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.646 127.4 21.4 -85.3 -15.9 78.0 -13.6 0.7 42 82 A S H S+ 0 0 103 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.934 114.2 44.1 -56.4 -47.2 85.6 -9.7 0.6 45 85 A E H > S+ 0 0 132 2,-0.2 4,-2.2 -3,-0.2 -2,-0.2 0.912 115.2 47.2 -65.5 -44.5 85.6 -10.2 -3.2 46 86 A I H X S+ 0 0 9 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.940 115.8 43.2 -65.1 -47.3 83.4 -7.2 -4.0 47 87 A N H X S+ 0 0 17 -4,-2.9 4,-2.7 -5,-0.2 5,-0.2 0.882 111.8 56.4 -67.1 -33.7 85.4 -4.8 -1.7 48 88 A G H X S+ 0 0 19 -4,-2.1 4,-2.5 -5,-0.4 -1,-0.2 0.922 109.1 45.4 -61.8 -43.4 88.6 -6.3 -3.1 49 89 A K H X S+ 0 0 66 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.878 111.5 53.0 -68.0 -36.9 87.5 -5.4 -6.6 50 90 A L H <>S+ 0 0 0 -4,-2.2 5,-2.5 2,-0.2 6,-0.3 0.926 112.5 43.7 -64.6 -44.3 86.4 -2.0 -5.6 51 91 A R H ><5S+ 0 0 122 -4,-2.7 3,-1.5 3,-0.2 -2,-0.2 0.939 112.5 53.0 -64.9 -47.2 89.8 -1.2 -4.0 52 92 A Q H 3<5S+ 0 0 161 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.864 118.0 36.4 -54.3 -41.9 91.7 -2.7 -6.9 53 93 A N T ><5S- 0 0 72 -4,-2.1 3,-2.2 -5,-0.2 -1,-0.3 0.188 108.8-121.3-101.3 15.9 89.8 -0.6 -9.4 54 94 A K T < 5S- 0 0 131 -3,-1.5 -3,-0.2 1,-0.3 -4,-0.1 0.816 73.5 -50.4 48.3 40.6 89.6 2.5 -7.2 55 95 A G T 3 + 0 0 12 -2,-0.6 3,-1.8 1,-0.1 -1,-0.1 0.457 48.5 102.0-107.7 -0.5 83.0 -0.4 -11.8 58 98 A N T 3 S+ 0 0 135 1,-0.3 -1,-0.1 7,-0.0 7,-0.1 0.780 85.2 50.3 -54.4 -30.3 82.7 -0.2 -15.6 59 99 A G T 3 S+ 0 0 75 -3,-0.2 -1,-0.3 -6,-0.1 -2,-0.1 0.568 86.8 106.0 -86.9 -9.5 85.0 -3.2 -16.0 60 100 A F S < S- 0 0 9 -3,-1.8 5,-0.1 1,-0.1 -3,-0.0 -0.242 88.6 -83.3 -65.3 158.0 83.2 -5.4 -13.6 61 101 A P >> - 0 0 80 0, 0.0 4,-2.2 0, 0.0 3,-0.7 -0.342 45.3-110.5 -61.0 147.2 81.1 -8.3 -15.0 62 102 A S H 3> S+ 0 0 100 1,-0.3 4,-2.2 2,-0.2 5,-0.2 0.842 116.6 53.6 -48.5 -42.6 77.6 -7.0 -15.9 63 103 A N H 3> S+ 0 0 129 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.885 109.8 47.6 -62.8 -38.9 75.9 -8.9 -13.1 64 104 A L H <> S+ 0 0 20 -3,-0.7 4,-3.0 2,-0.2 5,-0.2 0.877 107.7 55.9 -69.8 -38.2 78.1 -7.4 -10.5 65 105 A I H X S+ 0 0 38 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.941 108.5 48.3 -58.9 -45.0 77.6 -3.9 -12.0 66 106 A K H X S+ 0 0 129 -4,-2.2 4,-1.9 -5,-0.2 -1,-0.2 0.923 112.3 48.7 -61.2 -43.5 73.9 -4.3 -11.5 67 107 A Q H X S+ 0 0 54 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.921 112.0 48.3 -61.6 -47.7 74.3 -5.5 -7.9 68 108 A V H X S+ 0 0 3 -4,-3.0 4,-3.0 1,-0.2 -1,-0.2 0.915 111.9 48.4 -61.5 -44.4 76.6 -2.6 -7.0 69 109 A E H X S+ 0 0 115 -4,-2.5 4,-2.1 -5,-0.2 -1,-0.2 0.850 111.9 50.6 -67.1 -31.3 74.3 -0.0 -8.5 70 110 A L H X S+ 0 0 34 -4,-1.9 4,-1.9 -5,-0.2 -2,-0.2 0.935 113.0 45.3 -69.5 -45.3 71.4 -1.6 -6.7 71 111 A L H X S+ 0 0 5 -4,-2.7 4,-0.8 2,-0.2 -2,-0.2 0.924 111.5 53.5 -63.7 -43.2 73.3 -1.5 -3.4 72 112 A D H >< S+ 0 0 8 -4,-3.0 3,-0.7 1,-0.2 -1,-0.2 0.927 113.6 41.5 -57.0 -46.9 74.5 2.1 -4.1 73 113 A K H >< S+ 0 0 120 -4,-2.1 3,-2.3 1,-0.2 4,-0.3 0.774 98.8 73.8 -74.4 -25.9 70.9 3.3 -4.7 74 114 A S H >< S+ 0 0 0 -4,-1.9 3,-1.8 1,-0.3 4,-0.5 0.789 84.6 69.5 -58.9 -26.1 69.4 1.3 -1.8 75 115 A F T << S+ 0 0 0 -4,-0.8 3,-0.5 -3,-0.7 -1,-0.3 0.701 79.5 74.9 -66.8 -16.9 71.1 3.8 0.6 76 116 A N T < S+ 0 0 68 -3,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.734 104.9 39.6 -64.7 -18.1 68.7 6.5 -0.6 77 117 A K S < S+ 0 0 85 -3,-1.8 2,-0.6 -4,-0.3 -1,-0.2 0.510 106.7 72.3-105.2 -10.0 66.2 4.6 1.6 78 118 A M + 0 0 0 -3,-0.5 82,-2.2 -4,-0.5 2,-0.3 -0.855 54.9 145.8-118.0 101.6 68.5 3.8 4.5 79 119 A K B -I 159 0B 88 -2,-0.6 80,-0.2 80,-0.3 79,-0.1 -0.930 46.3-117.1-128.2 151.8 69.5 6.6 6.8 80 120 A T - 0 0 1 78,-2.1 77,-3.4 -2,-0.3 78,-0.3 -0.766 13.0-153.9 -89.9 132.1 70.2 6.7 10.6 81 121 A P S S+ 0 0 53 0, 0.0 2,-0.3 0, 0.0 75,-0.2 0.448 76.4 49.9 -82.3 0.4 67.8 8.8 12.6 82 122 A E S S- 0 0 93 73,-0.1 2,-0.6 76,-0.1 76,-0.2 -0.935 91.0-103.9-137.5 157.5 70.4 9.4 15.3 83 123 A N + 0 0 18 -2,-0.3 -76,-2.6 -78,-0.2 2,-0.3 -0.744 60.0 179.7 -75.3 121.4 74.1 10.4 15.7 84 124 A I E -aB 7 154A 1 70,-2.8 70,-2.7 -2,-0.6 2,-0.5 -0.947 34.1-127.0-134.7 152.9 75.5 6.9 16.4 85 125 A M E - B 0 153A 18 -78,-2.3 2,-0.4 -2,-0.3 -76,-0.3 -0.829 28.0-166.2 -94.0 130.4 78.8 5.2 17.1 86 126 A L E - B 0 152A 0 66,-2.3 66,-2.9 -2,-0.5 2,-0.3 -0.935 4.5-151.7-118.4 144.7 79.5 2.3 14.7 87 127 A F E +CB 136 151A 4 49,-2.8 49,-2.3 -2,-0.4 2,-0.3 -0.836 19.4 161.6-119.1 152.9 82.2 -0.3 15.3 88 128 A R E - B 0 150A 58 62,-1.3 62,-2.8 -2,-0.3 2,-0.3 -0.972 24.3-136.4-160.9 152.7 84.4 -2.6 13.2 89 129 A G E - B 0 149A 4 -2,-0.3 2,-0.3 60,-0.2 60,-0.2 -0.860 20.5-171.4-114.5 152.0 87.6 -4.6 13.7 90 130 A D E - B 0 148A 23 58,-2.4 58,-1.5 -2,-0.3 -2,-0.0 -0.968 20.9-121.5-142.1 158.5 90.6 -4.8 11.3 91 131 A D > - 0 0 81 -2,-0.3 3,-2.3 55,-0.1 4,-0.3 -0.488 46.4 -93.4 -89.8 164.2 93.8 -6.7 10.8 92 132 A P G > S+ 0 0 17 0, 0.0 3,-2.0 0, 0.0 4,-0.4 0.800 119.1 71.9 -47.7 -36.5 97.2 -5.0 10.6 93 133 A A G > S+ 0 0 49 1,-0.3 3,-1.7 7,-0.2 7,-0.1 0.769 80.7 75.3 -53.9 -27.2 97.0 -4.8 6.8 94 134 A Y G < S+ 0 0 26 -3,-2.3 -1,-0.3 1,-0.3 3,-0.1 0.856 95.1 49.3 -53.9 -36.6 94.3 -2.1 7.2 95 135 A L G < S- 0 0 0 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.603 134.3 -71.3 -79.3 -11.7 97.1 0.3 8.2 96 136 A G X> - 0 0 19 -3,-1.7 3,-2.8 -4,-0.4 4,-0.8 -0.341 44.9 -85.7 130.0 147.7 99.1 -0.7 5.1 97 137 A T T 34 S+ 0 0 120 1,-0.3 4,-0.4 2,-0.2 3,-0.4 0.774 120.7 71.7 -51.7 -27.5 101.1 -3.7 3.9 98 138 A E T 34 S+ 0 0 116 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.676 103.6 39.4 -64.2 -18.3 104.0 -2.2 5.8 99 139 A F T X> S+ 0 0 3 -3,-2.8 3,-1.8 -7,-0.2 4,-1.5 0.560 84.2 99.2-106.4 -13.4 102.3 -3.1 9.1 100 140 A Q T 3< S+ 0 0 104 -4,-0.8 -7,-0.2 -3,-0.4 -2,-0.1 0.794 104.1 19.5 -43.0 -35.5 101.0 -6.5 8.1 101 141 A N T 34 S+ 0 0 139 -4,-0.4 -1,-0.3 -9,-0.1 -2,-0.1 -0.410 123.8 54.4-135.5 58.3 104.0 -8.0 9.8 102 142 A T T <4 S+ 0 0 72 -3,-1.8 12,-0.2 3,-0.0 -2,-0.2 0.354 81.6 80.2-161.7 -13.6 105.3 -5.3 12.2 103 143 A L S < S+ 0 0 3 -4,-1.5 8,-1.4 11,-0.1 2,-0.3 0.820 86.8 55.4 -76.2 -33.9 102.4 -4.2 14.4 104 144 A L B -J 110 0C 80 6,-0.3 6,-0.2 -5,-0.2 2,-0.2 -0.765 66.5-142.9-109.7 152.2 102.3 -7.0 17.0 105 145 A N > - 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