==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-SEP-02 1IYQ . COMPND 2 MOLECULE: TOHO-1 BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR T.SHIMAMURA,A.IBUKA,S.FUSHINOBU,T.WAKAGI,M.ISHIGURO,Y.ISHII, . 261 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11258.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 188 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 15.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 7 2.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 31.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.9 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 2 1 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 1 0 1 1 0 1 1 1 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 0 0 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 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 27 A N 0 0 141 0, 0.0 5,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 83.0 40.2 54.3 25.5 2 28 A S > - 0 0 56 1,-0.1 4,-1.8 3,-0.1 5,-0.1 -0.037 360.0-104.1 -57.6 167.4 39.0 52.4 22.6 3 29 A V H > S+ 0 0 47 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.919 124.2 54.0 -60.5 -42.8 38.3 48.7 22.8 4 30 A Q H > S+ 0 0 79 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.888 106.2 51.0 -59.7 -41.9 41.5 48.1 20.9 5 31 A Q H > S+ 0 0 105 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.865 110.8 50.0 -64.4 -34.9 43.5 50.2 23.4 6 32 A Q H X S+ 0 0 68 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.906 112.1 46.6 -69.5 -42.0 41.9 48.1 26.2 7 33 A L H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 -2,-0.2 0.931 111.3 51.9 -65.3 -45.9 42.8 44.9 24.5 8 34 A E H X S+ 0 0 83 -4,-3.0 4,-2.6 1,-0.2 -1,-0.2 0.886 110.1 48.1 -58.9 -41.5 46.3 46.0 23.8 9 35 A A H X S+ 0 0 55 -4,-1.9 4,-3.0 2,-0.2 5,-0.3 0.918 111.3 52.2 -65.5 -41.7 46.9 47.0 27.4 10 36 A L H X S+ 0 0 22 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.943 110.7 46.2 -58.5 -51.1 45.4 43.6 28.4 11 37 A E H X>S+ 0 0 13 -4,-3.0 5,-1.5 2,-0.2 4,-0.6 0.941 114.1 49.4 -57.2 -48.3 47.8 41.7 26.2 12 38 A K H ><5S+ 0 0 136 -4,-2.6 3,-1.9 1,-0.2 -2,-0.2 0.955 111.3 46.7 -55.9 -56.5 50.8 43.8 27.4 13 39 A S H 3<5S+ 0 0 97 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.777 109.8 56.7 -57.8 -28.0 50.1 43.3 31.1 14 40 A S H 3<5S- 0 0 10 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.577 99.1-136.2 -81.8 -10.8 49.6 39.6 30.4 15 41 A G T <<5S+ 0 0 49 -3,-1.9 2,-0.2 -4,-0.6 -3,-0.2 0.915 72.7 93.9 54.6 40.1 53.0 39.2 28.9 16 42 A G S >> -AB 230 29A 9 5,-3.0 4,-2.0 -2,-0.5 3,-1.0 -0.835 3.9-160.7 -93.8 103.8 27.8 41.1 16.3 25 51 A T T 345S+ 0 0 32 204,-2.0 -1,-0.1 -2,-0.9 205,-0.1 0.641 82.0 77.6 -59.7 -13.4 25.0 39.2 14.4 26 52 A A T 345S- 0 0 61 203,-0.4 -1,-0.2 202,-0.2 204,-0.1 0.942 124.1 -3.9 -61.1 -51.1 22.9 42.4 14.8 27 53 A D T <45S- 0 0 99 -3,-1.0 -2,-0.2 2,-0.1 -1,-0.2 0.227 96.8-112.6-126.7 8.2 24.7 44.3 12.1 28 54 A N T <5S+ 0 0 103 -4,-2.0 -3,-0.2 1,-0.2 2,-0.0 0.638 70.4 145.5 66.1 14.6 27.4 41.8 11.2 29 55 A S E < -B 24 0A 50 -5,-0.7 -5,-3.0 -6,-0.1 2,-0.3 -0.306 30.1-160.1 -75.4 167.1 30.0 44.2 12.6 30 56 A Q E -B 23 0A 88 -7,-0.2 2,-0.5 -3,-0.1 -7,-0.2 -0.986 22.1-140.9-151.1 159.4 33.0 42.9 14.4 31 57 A I E -B 22 0A 29 -9,-1.8 -9,-2.2 -2,-0.3 2,-0.4 -0.987 29.7-169.2-119.3 128.6 35.8 43.7 16.8 32 59 A L E +B 21 0A 54 -2,-0.5 2,-0.4 -11,-0.2 -11,-0.2 -0.970 21.3 171.1-131.1 137.9 39.2 42.2 16.0 33 60 A Y E S-B 20 0A 20 -13,-2.4 -13,-3.0 -2,-0.4 4,-0.1 -0.926 87.0 -27.3-140.5 109.7 42.5 41.9 17.7 34 61 A R S > S+ 0 0 102 -2,-0.4 3,-1.7 -15,-0.2 123,-0.1 0.794 90.4 149.8 53.2 27.3 45.2 39.7 16.1 35 62 A A T 3 + 0 0 5 1,-0.3 122,-2.2 -15,-0.2 123,-0.5 0.555 65.0 53.2 -69.3 -8.1 42.2 38.0 14.5 36 63 A D T 3 S+ 0 0 129 120,-0.1 2,-0.3 119,-0.1 -1,-0.3 0.344 90.7 98.7-106.9 6.2 44.1 37.1 11.4 37 64 A E S < S- 0 0 61 -3,-1.7 2,-0.2 -4,-0.1 120,-0.1 -0.739 77.5-113.4 -95.6 142.1 47.0 35.5 13.4 38 65 A R + 0 0 102 -2,-0.3 2,-0.3 117,-0.2 117,-0.2 -0.498 35.3 177.4 -76.7 137.5 47.2 31.7 13.9 39 66 A F E -E 154 0B 4 115,-2.6 115,-1.5 -2,-0.2 2,-0.5 -0.954 40.5 -97.4-135.2 154.1 46.8 30.2 17.3 40 67 A A E -E 153 0B 15 -2,-0.3 113,-0.2 113,-0.2 112,-0.1 -0.610 30.7-154.5 -71.4 122.1 46.8 26.6 18.5 41 68 A M > + 0 0 0 111,-2.0 3,-1.8 -2,-0.5 -1,-0.2 0.830 22.9 178.0 -68.4 -31.4 43.1 25.7 18.8 42 69 A C G > S- 0 0 1 110,-0.5 3,-2.0 100,-0.5 4,-0.2 -0.315 70.2 -11.2 56.7-145.3 43.7 23.0 21.4 43 70 A S G > S+ 0 0 8 1,-0.3 3,-1.7 167,-0.3 4,-0.3 0.601 121.2 81.7 -60.3 -12.7 40.4 21.5 22.5 44 71 A T G X S+ 0 0 0 -3,-1.8 3,-0.8 1,-0.3 4,-0.4 0.703 80.2 70.0 -67.7 -12.3 38.3 24.2 20.7 45 72 A S G X> S+ 0 0 0 -3,-2.0 3,-1.5 1,-0.2 4,-1.3 0.756 77.3 81.0 -73.1 -20.8 39.0 22.1 17.6 46 73 A K H <> S+ 0 0 2 -3,-1.7 4,-2.8 1,-0.3 -1,-0.2 0.851 81.2 64.3 -52.3 -37.3 36.6 19.4 19.1 47 74 A V H <> S+ 0 0 5 -3,-0.8 4,-2.8 -4,-0.3 -1,-0.3 0.865 100.7 50.7 -55.4 -38.1 33.7 21.5 17.8 48 75 A M H <> S+ 0 0 3 -3,-1.5 4,-1.8 -4,-0.4 -1,-0.2 0.878 109.4 50.2 -69.4 -36.9 34.8 20.9 14.3 49 76 A A H X S+ 0 0 0 -4,-1.3 4,-1.6 2,-0.2 -2,-0.2 0.951 112.9 46.8 -64.7 -48.0 35.0 17.1 14.9 50 77 A A H X S+ 0 0 3 -4,-2.8 4,-2.1 1,-0.2 3,-0.5 0.954 111.7 49.5 -58.0 -53.1 31.5 17.1 16.4 51 78 A A H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.855 104.8 61.2 -55.8 -35.9 30.0 19.2 13.6 52 79 A A H X S+ 0 0 9 -4,-1.8 4,-1.3 1,-0.2 -1,-0.2 0.913 107.9 42.1 -58.2 -45.4 31.6 16.8 11.1 53 80 A V H X S+ 0 0 6 -4,-1.6 4,-1.2 -3,-0.5 -1,-0.2 0.862 111.5 54.2 -71.6 -37.3 29.7 13.9 12.4 54 81 A L H >X S+ 0 0 2 -4,-2.1 4,-1.1 1,-0.2 3,-0.5 0.923 104.2 58.1 -61.9 -41.2 26.4 15.8 12.7 55 82 A K H 3< S+ 0 0 67 -4,-2.7 3,-0.4 1,-0.3 4,-0.3 0.891 109.7 41.9 -56.8 -41.4 26.9 16.8 9.0 56 83 A Q H >< S+ 0 0 74 -4,-1.3 3,-0.5 1,-0.2 -1,-0.3 0.668 103.9 65.2 -82.3 -13.4 26.9 13.1 8.0 57 84 A S H << S+ 0 0 10 -4,-1.2 3,-0.3 -3,-0.5 -1,-0.2 0.722 90.1 68.9 -75.2 -21.4 24.1 12.2 10.4 58 85 A E T 3< S+ 0 0 73 -4,-1.1 -1,-0.2 -3,-0.4 -2,-0.2 0.840 110.7 32.8 -61.6 -31.7 22.1 14.5 8.1 59 86 A S S < S+ 0 0 112 -3,-0.5 2,-0.4 -4,-0.3 -1,-0.2 0.368 119.3 56.8-106.0 1.3 22.6 11.8 5.5 60 87 A D >> - 0 0 60 -3,-0.3 3,-0.6 -4,-0.2 4,-0.5 -0.810 57.5-170.8-139.2 96.7 22.5 8.8 8.0 61 88 A K T 34 S+ 0 0 177 -2,-0.4 4,-0.1 1,-0.2 -1,-0.1 0.569 92.6 44.4 -61.5 -9.5 19.5 8.5 10.2 62 89 A H T >> S+ 0 0 123 2,-0.1 4,-1.4 3,-0.1 3,-1.2 0.676 88.3 91.1-106.4 -24.1 21.3 5.7 12.1 63 90 A L G X4 S+ 0 0 5 -3,-0.6 3,-1.4 1,-0.3 29,-0.4 0.858 83.9 47.6 -35.6 -72.2 24.7 7.4 12.5 64 91 A L G 3< S+ 0 0 41 -4,-0.5 29,-2.4 1,-0.3 30,-0.3 0.721 112.4 51.0 -49.9 -28.9 24.4 9.2 15.8 65 92 A N G <4 S+ 0 0 119 -3,-1.2 -1,-0.3 27,-0.2 -2,-0.2 0.762 80.1 118.3 -83.2 -25.7 22.9 6.2 17.6 66 93 A Q << - 0 0 100 -3,-1.4 26,-2.2 -4,-1.4 2,-0.2 -0.080 64.5-126.1 -42.7 135.1 25.6 3.8 16.5 67 94 A R E -F 91 0C 157 24,-0.3 2,-0.4 25,-0.1 24,-0.3 -0.598 18.3-156.8 -90.8 150.7 27.4 2.4 19.5 68 95 A V E -F 90 0C 26 22,-1.9 22,-3.1 -2,-0.2 2,-0.3 -0.990 17.9-124.1-128.9 135.1 31.2 2.5 20.1 69 96 A E E -F 89 0C 153 -2,-0.4 2,-0.6 20,-0.3 20,-0.3 -0.594 17.8-150.3 -81.9 136.8 33.1 0.2 22.4 70 97 A I E +F 88 0C 3 18,-3.0 17,-3.9 15,-0.5 18,-0.5 -0.908 18.5 179.0-113.3 107.7 35.2 1.7 25.1 71 98 A K >> - 0 0 115 -2,-0.6 3,-2.4 15,-0.3 4,-0.6 -0.737 41.8-113.6-105.1 154.2 38.3 -0.3 26.1 72 99 A K T 34 S+ 0 0 167 1,-0.3 3,-0.1 -2,-0.3 -1,-0.1 0.627 115.2 65.1 -61.0 -13.0 40.9 0.7 28.7 73 100 A S T 34 S+ 0 0 93 1,-0.2 -1,-0.3 0, 0.0 -3,-0.0 0.478 92.5 62.6 -87.6 -4.2 43.5 1.1 25.9 74 101 A D T <4 S+ 0 0 35 -3,-2.4 -1,-0.2 8,-0.1 -2,-0.2 0.745 79.4 107.4 -88.2 -28.2 41.4 4.0 24.5 75 102 A L < + 0 0 54 -4,-0.6 2,-0.1 -3,-0.1 4,-0.0 -0.206 42.6 168.1 -55.6 136.5 42.0 6.1 27.6 76 103 A V - 0 0 52 64,-0.0 3,-0.2 0, 0.0 -1,-0.1 -0.181 56.2 -54.1-122.0-142.9 44.4 9.0 27.3 77 104 A N S S+ 0 0 104 1,-0.2 2,-0.5 -2,-0.1 -2,-0.1 0.901 125.2 27.3 -72.2 -43.1 45.2 12.0 29.6 78 105 A Y + 0 0 106 1,-0.0 27,-3.1 25,-0.0 28,-0.8 -0.907 63.1 140.8-130.3 106.5 41.6 13.3 29.9 79 106 A N > + 0 0 15 -2,-0.5 4,-1.5 25,-0.2 5,-0.3 -0.566 8.5 162.3-142.0 72.2 38.6 10.9 29.6 80 107 A P T 4 S+ 0 0 23 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.732 87.0 21.5 -63.6 -27.4 36.0 12.0 32.3 81 108 A I T > S+ 0 0 25 2,-0.1 4,-0.5 3,-0.1 -2,-0.1 0.663 115.7 64.4-113.5 -28.8 33.2 10.1 30.6 82 109 A A T >4 S+ 0 0 0 1,-0.2 3,-1.0 2,-0.2 -7,-0.1 0.896 101.7 52.8 -63.5 -41.5 35.0 7.5 28.4 83 110 A E G >< S+ 0 0 101 -4,-1.5 3,-2.8 1,-0.3 -1,-0.2 0.955 99.8 59.7 -59.0 -53.6 36.4 5.8 31.5 84 111 A K G 34 S+ 0 0 150 1,-0.3 -1,-0.3 -4,-0.3 -2,-0.2 0.696 110.4 46.8 -49.2 -18.8 33.0 5.4 33.1 85 112 A H G X< S+ 0 0 64 -3,-1.0 3,-1.4 -4,-0.5 -15,-0.5 0.043 76.3 135.5-116.5 26.8 32.2 3.4 30.0 86 113 A V T < S+ 0 0 30 -3,-2.8 -15,-0.3 1,-0.3 3,-0.1 -0.639 80.2 18.6 -77.3 129.0 35.3 1.1 29.8 87 114 A N T 3 S+ 0 0 156 -17,-3.9 -1,-0.3 1,-0.5 2,-0.2 0.312 126.1 69.2 89.8 -4.6 34.2 -2.5 29.0 88 115 A G E < S-F 70 0C 33 -3,-1.4 -18,-3.0 -18,-0.5 -1,-0.5 -0.487 85.0-103.3-123.3-165.9 30.9 -0.9 27.8 89 116 A T E -F 69 0C 46 -20,-0.3 2,-0.3 -2,-0.2 -20,-0.3 -0.799 14.9-155.3-125.8 169.4 30.0 1.2 24.8 90 117 A M E -F 68 0C 1 -22,-3.1 -22,-1.9 -2,-0.3 2,-0.1 -0.993 22.9-124.8-141.7 134.8 29.1 4.8 24.0 91 118 A T E > -F 67 0C 12 -2,-0.3 4,-2.2 -24,-0.3 -24,-0.3 -0.380 29.6-109.0 -77.0 159.0 27.0 6.0 21.1 92 119 A L H > S+ 0 0 3 -26,-2.2 4,-2.5 -29,-0.4 -27,-0.2 0.927 122.1 52.8 -51.9 -44.7 28.4 8.6 18.6 93 120 A A H > S+ 0 0 25 -29,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.914 107.7 48.8 -57.5 -47.4 26.0 11.1 20.1 94 121 A E H > S+ 0 0 70 -30,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.841 110.0 53.4 -63.1 -33.3 27.2 10.5 23.7 95 122 A L H X S+ 0 0 0 -4,-2.2 4,-3.0 2,-0.2 -1,-0.2 0.928 107.2 51.2 -65.9 -45.3 30.8 10.8 22.5 96 123 A G H X S+ 0 0 2 -4,-2.5 4,-2.0 -5,-0.2 5,-0.3 0.931 111.8 47.6 -56.7 -47.0 29.9 14.2 21.0 97 124 A A H X S+ 0 0 19 -4,-2.4 4,-3.0 1,-0.2 5,-0.4 0.945 113.8 45.0 -60.6 -51.2 28.4 15.3 24.2 98 125 A A H X S+ 0 0 2 -4,-2.6 4,-1.6 1,-0.2 6,-1.2 0.908 112.1 53.7 -60.4 -42.5 31.3 14.1 26.4 99 126 A A H < S+ 0 0 0 -4,-3.0 -1,-0.2 4,-0.3 -2,-0.2 0.860 121.0 29.0 -61.0 -40.2 33.8 15.7 24.0 100 127 A L H < S+ 0 0 0 -4,-2.0 108,-0.3 -5,-0.2 -2,-0.2 0.881 125.8 40.9 -89.7 -43.2 32.2 19.1 24.0 101 128 A Q H < S+ 0 0 42 -4,-3.0 87,-2.5 -5,-0.3 88,-0.3 0.654 138.5 14.6 -82.3 -16.8 30.6 19.4 27.5 102 129 A Y S < S- 0 0 89 -4,-1.6 -3,-0.2 -5,-0.4 -1,-0.2 0.349 97.3-126.7-132.1 -5.0 33.5 17.7 29.3 103 130 A S - 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