==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-AUG-08 2ZQ8 . COMPND 2 MOLECULE: BETA-LACTAMASE TOHO-1; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR T.SHIMAMURA,Y.NITANAI,T.UCHIYAMA,H.AGO,H.MATSUZAWA,M.MIYANO . 261 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11308.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 183 70.1 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 . 40 15.3 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 . 5 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 14.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 30.7 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 1 0 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 0 106 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 142.9 9.0 -0.8 8.4 2 28 A S > - 0 0 57 1,-0.1 4,-2.3 4,-0.0 5,-0.1 -0.183 360.0-102.3 -68.2 167.1 9.8 -3.1 5.5 3 29 A V H > S+ 0 0 50 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.912 124.4 52.5 -55.7 -44.1 12.7 -5.6 5.5 4 30 A Q H > S+ 0 0 76 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.914 109.3 48.1 -60.6 -43.4 14.8 -3.2 3.4 5 31 A Q H > S+ 0 0 104 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.882 110.3 53.0 -64.7 -37.1 14.1 -0.4 5.8 6 32 A Q H X S+ 0 0 76 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.912 110.2 46.9 -64.7 -41.8 15.1 -2.6 8.7 7 33 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.909 110.9 51.9 -66.1 -40.7 18.4 -3.6 7.0 8 34 A E H X S+ 0 0 99 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.913 111.4 47.6 -59.4 -43.4 19.2 0.1 6.2 9 35 A A H X S+ 0 0 59 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.872 109.3 53.2 -69.3 -36.1 18.5 1.0 9.8 10 36 A L H X S+ 0 0 19 -4,-2.1 4,-1.0 2,-0.2 3,-0.4 0.956 111.5 45.8 -60.6 -50.0 20.7 -1.9 11.0 11 37 A E H >X>S+ 0 0 23 -4,-2.7 3,-0.9 1,-0.2 5,-0.7 0.925 109.3 55.6 -59.2 -42.4 23.5 -0.6 8.8 12 38 A K H 3<5S+ 0 0 187 -4,-2.7 3,-0.3 1,-0.3 -1,-0.2 0.832 112.1 42.7 -59.7 -34.6 23.0 2.9 10.0 13 39 A S H 3<5S+ 0 0 94 -4,-1.7 -1,-0.3 -3,-0.4 -2,-0.2 0.614 102.2 75.0 -80.2 -14.8 23.4 1.8 13.7 14 40 A S H <<5S- 0 0 5 -4,-1.0 -1,-0.2 -3,-0.9 -2,-0.2 0.684 88.8-133.1 -79.7 -24.3 26.3 -0.4 12.9 15 41 A G T <5S+ 0 0 55 -4,-0.6 2,-0.2 -3,-0.3 -3,-0.1 0.726 81.0 44.8 69.6 23.4 29.2 2.0 12.3 16 42 A G S >> -AB 230 29A 13 5,-3.0 4,-1.8 -2,-0.5 3,-1.2 -0.882 3.4-160.0 -95.3 110.4 14.5 -18.3 -0.4 25 51 A T T 345S+ 0 0 32 204,-2.2 -1,-0.1 -2,-0.8 205,-0.1 0.569 80.1 79.4 -74.8 -4.9 14.5 -21.5 -2.3 26 52 A A T 345S- 0 0 71 203,-0.3 -1,-0.3 202,-0.2 204,-0.1 0.914 124.9 -5.0 -59.3 -40.0 10.7 -21.9 -2.1 27 53 A D T <45S- 0 0 99 -3,-1.2 -2,-0.2 2,-0.1 -1,-0.1 0.279 95.1-107.8-141.7 6.6 10.4 -19.3 -4.9 28 54 A N T <5 + 0 0 119 -4,-1.8 -3,-0.2 1,-0.2 2,-0.1 0.626 68.0 153.5 67.5 15.3 13.9 -18.1 -5.8 29 55 A S E < -B 24 0A 49 -5,-0.7 -5,-3.0 -6,-0.1 2,-0.3 -0.367 28.0-151.8 -71.2 156.1 12.9 -14.8 -4.1 30 56 A Q E -B 23 0A 84 -7,-0.2 2,-0.5 -3,-0.1 -7,-0.2 -0.960 23.1-153.5-135.4 146.9 15.8 -12.7 -2.7 31 57 A I E -B 22 0A 29 -9,-2.1 -9,-2.5 -2,-0.3 2,-0.4 -0.992 33.1-176.5-118.5 109.5 16.4 -10.2 0.0 32 59 A L E +B 21 0A 54 -2,-0.5 2,-0.4 -11,-0.2 -11,-0.2 -0.946 18.7 171.1-118.5 133.7 19.4 -8.1 -1.2 33 60 A Y E S-B 20 0A 22 -13,-2.6 -13,-2.2 -2,-0.4 4,-0.1 -0.933 83.3 -23.2-144.9 115.0 21.4 -5.3 0.5 34 61 A R S > S+ 0 0 97 -2,-0.4 3,-1.6 -15,-0.2 123,-0.1 0.834 89.2 155.0 49.4 36.4 24.6 -4.1 -1.1 35 62 A A T 3 + 0 0 7 1,-0.3 122,-2.2 -15,-0.2 123,-0.6 0.627 63.7 48.8 -75.0 -13.8 24.6 -7.5 -2.7 36 63 A D T 3 S+ 0 0 128 120,-0.1 2,-0.3 119,-0.1 -1,-0.3 0.266 92.1 100.5-105.1 8.9 26.7 -6.5 -5.7 37 64 A E S < S- 0 0 67 -3,-1.6 2,-0.3 -4,-0.1 120,-0.1 -0.705 75.6-111.5 -94.5 152.1 29.4 -4.8 -3.6 38 65 A R + 0 0 95 -2,-0.3 2,-0.3 117,-0.2 117,-0.2 -0.565 33.9 174.7 -86.7 140.3 32.7 -6.4 -2.7 39 66 A F E -E 154 0B 3 115,-2.5 115,-1.9 -2,-0.3 2,-0.3 -0.987 41.0-100.4-135.7 146.1 33.7 -7.5 0.8 40 67 A A E -E 153 0B 12 -2,-0.3 113,-0.3 113,-0.2 112,-0.1 -0.498 29.8-151.3 -62.3 128.3 36.8 -9.4 1.9 41 68 A M > + 0 0 1 111,-2.4 3,-2.0 -2,-0.3 -1,-0.1 0.769 22.4 178.0 -73.1 -32.9 35.7 -13.0 2.4 42 69 A C G > S- 0 0 0 110,-0.5 3,-2.1 100,-0.5 -1,-0.2 -0.255 72.3 -10.0 51.7-139.3 38.2 -13.9 5.1 43 70 A S G > S+ 0 0 9 167,-0.3 3,-1.9 1,-0.3 4,-0.3 0.596 120.5 82.1 -68.4 -8.5 37.7 -17.5 6.2 44 71 A T G X S+ 0 0 0 -3,-2.0 3,-1.3 1,-0.3 4,-0.4 0.782 80.5 69.8 -62.9 -21.2 34.4 -17.8 4.3 45 72 A S G X> S+ 0 0 1 -3,-2.1 4,-1.6 1,-0.2 3,-0.5 0.665 77.4 80.2 -64.9 -17.8 36.7 -18.5 1.3 46 73 A K H <> S+ 0 0 0 -3,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.813 83.6 62.7 -61.6 -29.9 37.6 -21.9 2.9 47 74 A V H <> S+ 0 0 3 -3,-1.3 4,-2.6 -4,-0.3 -1,-0.2 0.920 103.0 48.2 -59.0 -44.5 34.3 -23.3 1.5 48 75 A M H <> S+ 0 0 2 -3,-0.5 4,-2.0 -4,-0.4 -1,-0.2 0.890 112.1 48.6 -65.8 -40.6 35.5 -22.7 -2.0 49 76 A A H X S+ 0 0 0 -4,-1.6 4,-1.6 2,-0.2 -2,-0.2 0.931 113.8 45.7 -65.1 -45.2 38.9 -24.3 -1.4 50 77 A A H X S+ 0 0 2 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.919 112.9 50.9 -62.7 -42.7 37.3 -27.4 0.2 51 78 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 -5,-0.2 -1,-0.2 0.861 104.8 57.2 -64.3 -35.2 34.7 -27.6 -2.5 52 79 A A H X S+ 0 0 4 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.890 108.8 46.2 -62.6 -40.1 37.4 -27.5 -5.2 53 80 A V H X S+ 0 0 3 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.916 109.8 53.9 -68.5 -41.0 39.1 -30.5 -3.7 54 81 A L H X S+ 0 0 0 -4,-2.4 4,-0.9 1,-0.2 -2,-0.2 0.915 106.6 53.0 -56.5 -42.8 35.7 -32.3 -3.5 55 82 A K H >< S+ 0 0 66 -4,-2.6 3,-1.1 1,-0.2 4,-0.5 0.939 108.3 49.4 -58.9 -46.7 35.3 -31.6 -7.2 56 83 A Q H >< S+ 0 0 69 -4,-1.9 3,-1.4 1,-0.2 4,-0.2 0.889 103.9 61.1 -57.3 -38.2 38.7 -33.2 -7.9 57 84 A S H >< S+ 0 0 7 -4,-2.2 3,-0.9 1,-0.3 -1,-0.2 0.717 86.3 74.5 -66.3 -20.6 37.7 -36.2 -5.8 58 85 A E T << S+ 0 0 77 -3,-1.1 -1,-0.3 -4,-0.9 -2,-0.2 0.868 108.5 32.1 -52.9 -39.7 34.8 -36.9 -8.2 59 86 A S T < S+ 0 0 110 -3,-1.4 2,-0.3 -4,-0.5 -1,-0.2 0.215 118.4 56.3-108.3 10.9 37.3 -38.3 -10.7 60 87 A D X - 0 0 64 -3,-0.9 3,-1.8 -4,-0.2 4,-0.4 -0.800 60.0-169.7-146.4 97.7 39.9 -39.7 -8.3 61 88 A K T 3 S+ 0 0 179 -2,-0.3 4,-0.2 1,-0.3 -4,-0.1 0.597 87.7 51.4 -68.9 -12.0 38.5 -42.2 -5.8 62 89 A H T 3 S+ 0 0 120 1,-0.1 3,-0.4 2,-0.1 4,-0.3 0.470 85.2 90.8 -98.5 -3.4 41.8 -42.1 -3.8 63 90 A L S X S+ 0 0 4 -3,-1.8 3,-1.8 1,-0.2 29,-0.5 0.899 79.1 53.2 -65.3 -47.2 42.0 -38.4 -3.3 64 91 A L T 3 S+ 0 0 36 -4,-0.4 29,-2.6 1,-0.3 30,-0.4 0.817 112.7 46.2 -64.1 -25.9 40.2 -37.8 -0.1 65 92 A N T 3 S+ 0 0 128 -3,-0.4 -1,-0.3 27,-0.2 -2,-0.2 0.368 83.2 127.4 -93.9 5.8 42.3 -40.4 1.7 66 93 A Q < - 0 0 84 -3,-1.8 26,-1.5 -4,-0.3 2,-0.2 -0.431 62.2-120.6 -63.7 129.6 45.6 -39.0 0.2 67 94 A R E -F 91 0C 188 24,-0.2 2,-0.4 -2,-0.2 24,-0.2 -0.517 24.5-166.1 -71.4 139.3 48.1 -38.3 3.0 68 95 A V E -F 90 0C 22 22,-2.1 22,-2.2 -2,-0.2 2,-0.3 -0.996 20.1-128.2-127.1 124.9 49.5 -34.8 3.4 69 96 A E E -F 89 0C 87 -2,-0.4 2,-0.6 20,-0.2 20,-0.2 -0.569 16.0-151.2 -73.6 131.6 52.6 -34.2 5.6 70 97 A I - 0 0 0 18,-2.5 17,-2.6 15,-0.4 2,-0.3 -0.935 18.6-174.1-106.5 117.5 52.2 -31.5 8.3 71 98 A K > - 0 0 103 -2,-0.6 3,-2.0 15,-0.2 4,-0.5 -0.790 38.2-114.0-111.8 155.9 55.5 -29.8 9.1 72 99 A K G > S+ 0 0 165 -2,-0.3 3,-1.6 1,-0.3 -1,-0.1 0.886 117.1 59.7 -53.0 -39.2 56.3 -27.3 11.8 73 100 A S G 3 S+ 0 0 111 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.642 95.2 64.7 -67.7 -14.9 57.0 -24.8 9.0 74 101 A D G < S+ 0 0 40 -3,-2.0 -1,-0.3 8,-0.1 -2,-0.2 0.624 78.2 105.6 -78.2 -19.0 53.4 -25.1 7.8 75 102 A L < + 0 0 51 -3,-1.6 2,-0.1 -4,-0.5 3,-0.0 -0.455 40.4 162.1 -70.0 136.4 52.0 -23.7 11.0 76 103 A V - 0 0 55 -2,-0.2 2,-0.4 1,-0.1 3,-0.2 0.102 52.8 -48.6-116.3-131.7 50.6 -20.2 10.7 77 104 A N S S+ 0 0 79 1,-0.2 28,-0.3 -2,-0.1 -1,-0.1 -0.916 116.7 19.0-100.9 146.7 48.2 -18.4 13.2 78 105 A Y + 0 0 139 -2,-0.4 27,-3.0 1,-0.1 28,-0.3 0.997 69.9 143.4 60.1 74.0 45.0 -20.2 14.3 79 106 A N > + 0 0 13 25,-0.2 4,-2.0 -3,-0.2 5,-0.2 -0.478 8.3 160.0-138.7 65.6 45.7 -23.9 13.5 80 107 A P T 4 S+ 0 0 41 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.764 79.2 33.9 -64.5 -27.2 44.0 -25.7 16.3 81 108 A I T >4 S+ 0 0 24 2,-0.1 3,-1.5 -3,-0.1 4,-0.4 0.881 115.2 51.7 -92.7 -49.2 43.8 -29.0 14.4 82 109 A A G >4 S+ 0 0 0 1,-0.3 3,-1.8 2,-0.2 4,-0.3 0.836 101.2 62.6 -59.6 -33.5 46.9 -29.0 12.3 83 110 A E G >< S+ 0 0 116 -4,-2.0 3,-0.7 1,-0.3 -1,-0.3 0.784 97.3 59.3 -64.5 -23.7 49.1 -28.3 15.3 84 111 A K G < S+ 0 0 147 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.633 108.5 46.3 -72.5 -15.2 48.0 -31.6 16.8 85 112 A H G X S+ 0 0 71 -3,-1.8 3,-2.5 -4,-0.4 -15,-0.4 0.275 73.4 140.8-118.5 9.9 49.4 -33.4 13.7 86 113 A V T < S+ 0 0 38 -3,-0.7 -15,-0.2 -4,-0.3 3,-0.1 -0.314 77.1 19.4 -58.1 137.0 52.8 -31.8 13.3 87 114 A N T 3 S+ 0 0 135 -17,-2.6 -1,-0.3 1,-0.4 2,-0.1 0.295 122.0 71.7 77.2 -2.3 55.3 -34.5 12.2 88 115 A G S < S- 0 0 29 -3,-2.5 -18,-2.5 -18,-0.3 -1,-0.4 -0.367 83.9 -98.5-117.0-162.3 52.5 -36.7 11.1 89 116 A T E -F 69 0C 43 -20,-0.2 2,-0.3 -2,-0.1 -20,-0.2 -0.869 18.4-162.1-120.2 157.7 50.0 -36.7 8.2 90 117 A M E -F 68 0C 2 -22,-2.2 -22,-2.1 -2,-0.3 2,-0.1 -0.981 26.3-120.8-127.1 147.4 46.4 -35.6 7.7 91 118 A T E > -F 67 0C 23 -2,-0.3 4,-2.3 -24,-0.2 -24,-0.2 -0.421 27.6-109.7 -78.3 162.9 44.3 -36.8 4.8 92 119 A L H > S+ 0 0 2 -26,-1.5 4,-2.5 -29,-0.5 -27,-0.2 0.900 122.5 53.0 -58.2 -38.0 42.8 -34.3 2.3 93 120 A A H > S+ 0 0 20 -29,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.922 108.4 49.3 -60.8 -44.6 39.4 -35.1 3.8 94 121 A E H > S+ 0 0 100 -30,-0.4 4,-2.3 1,-0.2 -2,-0.2 0.852 110.1 51.7 -64.1 -34.5 40.7 -34.4 7.3 95 122 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.900 109.3 49.9 -68.6 -40.7 42.1 -31.1 6.0 96 123 A G H X S+ 0 0 1 -4,-2.5 4,-2.4 2,-0.2 5,-0.3 0.937 112.1 48.3 -58.4 -46.7 38.7 -30.2 4.5 97 124 A A H X S+ 0 0 24 -4,-2.6 4,-3.0 1,-0.2 5,-0.4 0.913 113.7 46.3 -61.3 -43.5 37.0 -31.0 7.9 98 125 A A H X S+ 0 0 4 -4,-2.3 6,-2.0 1,-0.2 4,-1.6 0.914 112.5 49.8 -67.3 -43.7 39.5 -29.0 9.8 99 126 A A H < S+ 0 0 0 -4,-2.7 4,-0.5 4,-0.3 -1,-0.2 0.912 121.8 33.4 -59.1 -44.6 39.4 -26.0 7.5 100 127 A L H < S+ 0 0 1 -4,-2.4 108,-0.2 -5,-0.2 -2,-0.2 0.898 124.9 37.1 -82.9 -43.7 35.6 -25.9 7.6 101 128 A Q H < S+ 0 0 39 -4,-3.0 87,-2.2 -5,-0.3 88,-0.3 0.732 135.0 20.0 -87.6 -21.7 34.6 -27.0 11.1 102 129 A Y S < S- 0 0 96 -4,-1.6 -3,-0.2 -5,-0.4 -1,-0.2 0.363 96.3-123.5-122.1 -4.0 37.5 -25.4 13.0 103 130 A S - 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