==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-AUG-08 2ZQC . COMPND 2 MOLECULE: BETA-LACTAMASE TOHO-1; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR Y.NITANAI,T.SHIMAMURA,T.UCHIYAMA,Y.ISHII,M.TAKEHIRA,K.YUTANI . 261 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11252.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 70.9 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 . 6 2.3 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 0 110 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 167.2 8.6 -1.1 8.4 2 28 A S > - 0 0 56 1,-0.1 4,-2.5 4,-0.0 5,-0.2 -0.208 360.0-109.3 -69.3 162.1 9.7 -3.1 5.4 3 29 A V H > S+ 0 0 50 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.907 121.7 53.1 -55.7 -42.9 12.5 -5.6 5.5 4 30 A Q H > S+ 0 0 75 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.929 109.1 47.9 -59.5 -44.6 14.6 -3.2 3.3 5 31 A Q H > S+ 0 0 104 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.881 110.3 53.0 -64.4 -36.7 14.0 -0.4 5.8 6 32 A Q H X S+ 0 0 72 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.905 110.5 46.6 -64.8 -41.2 14.9 -2.7 8.6 7 33 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.905 111.4 50.9 -66.6 -41.8 18.2 -3.6 7.0 8 34 A E H X S+ 0 0 98 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.914 111.7 48.6 -60.1 -42.5 19.0 0.1 6.1 9 35 A A H X S+ 0 0 59 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.879 109.4 52.2 -67.0 -38.2 18.3 1.0 9.8 10 36 A L H X S+ 0 0 19 -4,-2.2 4,-1.1 2,-0.2 -2,-0.2 0.949 111.4 46.9 -61.5 -48.7 20.5 -1.9 11.0 11 37 A E H >X>S+ 0 0 23 -4,-2.7 3,-0.8 1,-0.2 5,-0.7 0.928 109.3 54.7 -59.2 -43.3 23.3 -0.6 8.8 12 38 A K H 3<5S+ 0 0 190 -4,-2.5 3,-0.4 1,-0.3 -1,-0.2 0.863 112.7 42.4 -58.5 -36.9 22.8 2.9 10.0 13 39 A S H 3<5S+ 0 0 92 -4,-1.9 -1,-0.3 -3,-0.2 -2,-0.2 0.641 103.0 74.7 -78.6 -14.7 23.1 1.8 13.7 14 40 A S H <<5S- 0 0 5 -4,-1.1 -1,-0.2 -3,-0.8 -2,-0.2 0.655 88.6-133.5 -79.9 -24.5 26.1 -0.4 12.8 15 41 A G T <5S+ 0 0 56 -4,-0.6 2,-0.2 -3,-0.4 -3,-0.1 0.719 80.5 48.5 70.2 23.5 29.0 2.0 12.3 16 42 A G S >> -AB 230 29A 12 5,-3.0 4,-1.7 -2,-0.5 3,-1.1 -0.877 1.9-163.0 -95.8 108.9 14.4 -18.3 -0.5 25 51 A T T 345S+ 0 0 32 204,-2.2 -1,-0.1 -2,-0.8 205,-0.1 0.575 78.3 79.5 -73.8 -5.5 14.4 -21.6 -2.4 26 52 A A T 345S- 0 0 65 203,-0.3 -1,-0.2 202,-0.2 204,-0.1 0.907 124.5 -3.9 -60.8 -39.3 10.6 -21.9 -1.8 27 53 A D T <45S- 0 0 98 -3,-1.1 -2,-0.2 2,-0.1 -1,-0.2 0.248 97.0-108.2-142.7 7.8 10.0 -19.5 -4.7 28 54 A N T <5 + 0 0 117 -4,-1.7 -3,-0.2 1,-0.2 2,-0.0 0.562 68.5 149.6 71.3 10.1 13.4 -18.3 -5.8 29 55 A S E < -B 24 0A 49 -5,-0.6 -5,-3.0 -6,-0.1 2,-0.3 -0.285 30.8-149.8 -72.5 160.4 12.8 -14.8 -4.2 30 56 A Q E -B 23 0A 86 -7,-0.2 2,-0.5 -3,-0.1 -7,-0.2 -0.967 19.3-154.0-135.8 147.3 15.6 -12.8 -2.9 31 57 A I E -B 22 0A 31 -9,-2.2 -9,-2.6 -2,-0.3 2,-0.4 -0.989 31.2-176.1-120.0 112.0 16.3 -10.2 -0.2 32 59 A L E +B 21 0A 53 -2,-0.5 2,-0.4 -11,-0.2 -11,-0.2 -0.940 18.9 171.9-119.6 133.9 19.3 -8.1 -1.3 33 60 A Y E S-B 20 0A 23 -13,-2.8 -13,-2.4 -2,-0.4 -2,-0.0 -0.943 84.2 -23.1-143.2 114.1 21.2 -5.3 0.4 34 61 A R S > S+ 0 0 97 -2,-0.4 3,-1.6 -15,-0.2 123,-0.1 0.829 89.7 154.9 51.1 35.4 24.4 -4.1 -1.2 35 62 A A T 3 + 0 0 7 1,-0.3 122,-2.3 -15,-0.2 123,-0.5 0.628 63.5 48.7 -75.6 -12.9 24.4 -7.5 -2.8 36 63 A D T 3 S+ 0 0 128 120,-0.1 2,-0.3 119,-0.1 -1,-0.3 0.276 91.5 101.7-105.1 10.2 26.5 -6.5 -5.8 37 64 A E S < S- 0 0 65 -3,-1.6 2,-0.3 1,-0.0 120,-0.1 -0.713 75.6-113.3 -93.9 147.9 29.2 -4.7 -3.8 38 65 A R + 0 0 97 -2,-0.3 2,-0.3 117,-0.2 117,-0.2 -0.563 34.8 175.2 -80.8 139.2 32.5 -6.4 -3.0 39 66 A F E -E 154 0B 2 115,-2.6 115,-1.9 -2,-0.3 2,-0.3 -0.984 41.1 -99.6-134.3 147.6 33.5 -7.4 0.5 40 67 A A E -E 153 0B 14 -2,-0.3 113,-0.3 113,-0.2 112,-0.1 -0.516 29.3-152.4 -62.6 125.5 36.6 -9.2 1.7 41 68 A M > - 0 0 0 111,-2.4 3,-2.0 -2,-0.3 -1,-0.2 0.741 22.1-178.2 -69.3 -29.7 35.4 -12.9 2.2 42 69 A C G > S- 0 0 0 110,-0.5 3,-2.0 100,-0.5 -1,-0.2 -0.261 70.6 -13.4 49.3-139.7 38.0 -13.6 4.9 43 70 A S G > S+ 0 0 9 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.565 121.0 83.3 -72.6 -4.5 37.7 -17.2 5.9 44 71 A T G X S+ 0 0 0 -3,-2.0 3,-1.3 1,-0.3 4,-0.4 0.766 78.3 73.0 -64.6 -21.2 34.3 -17.7 4.2 45 72 A S G X> S+ 0 0 1 -3,-2.0 4,-1.3 1,-0.2 3,-0.7 0.663 75.6 80.3 -60.5 -19.4 36.5 -18.3 1.1 46 73 A K H <> S+ 0 0 0 -3,-1.7 4,-2.6 1,-0.2 5,-0.3 0.795 80.0 66.0 -63.9 -27.3 37.4 -21.7 2.6 47 74 A V H <> S+ 0 0 2 -3,-1.3 4,-2.5 -4,-0.2 -1,-0.2 0.924 101.5 48.7 -57.5 -43.2 34.2 -23.1 1.3 48 75 A M H <> S+ 0 0 1 -3,-0.7 4,-2.0 -4,-0.4 -1,-0.2 0.884 111.4 48.8 -65.2 -41.1 35.4 -22.6 -2.3 49 76 A A H X S+ 0 0 0 -4,-1.3 4,-1.6 2,-0.2 -2,-0.2 0.925 113.4 46.1 -65.7 -45.5 38.7 -24.2 -1.6 50 77 A A H X S+ 0 0 2 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.920 112.9 50.5 -61.9 -44.1 37.2 -27.3 0.1 51 78 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 -5,-0.3 -1,-0.2 0.853 104.6 57.9 -63.4 -35.5 34.6 -27.6 -2.7 52 79 A A H X S+ 0 0 4 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.896 108.3 46.3 -62.0 -40.0 37.3 -27.4 -5.4 53 80 A V H X S+ 0 0 3 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.915 110.1 53.6 -67.8 -42.0 39.0 -30.5 -3.8 54 81 A L H X S+ 0 0 1 -4,-2.3 4,-0.9 1,-0.2 -2,-0.2 0.918 106.4 53.3 -56.7 -42.1 35.6 -32.2 -3.6 55 82 A K H >< S+ 0 0 69 -4,-2.6 3,-1.2 1,-0.2 4,-0.5 0.939 108.2 49.3 -58.2 -47.9 35.2 -31.6 -7.3 56 83 A Q H >< S+ 0 0 72 -4,-1.9 3,-1.5 1,-0.2 4,-0.2 0.885 103.7 61.8 -55.6 -39.2 38.5 -33.2 -8.0 57 84 A S H >< S+ 0 0 9 -4,-2.2 3,-0.8 1,-0.3 -1,-0.2 0.701 85.8 74.6 -65.0 -20.7 37.5 -36.2 -5.9 58 85 A E T << S+ 0 0 76 -3,-1.2 -1,-0.3 -4,-0.9 -2,-0.2 0.876 109.1 31.1 -52.9 -39.2 34.6 -36.9 -8.3 59 86 A S T < S+ 0 0 110 -3,-1.5 2,-0.3 -4,-0.5 -1,-0.2 0.207 118.6 56.7-110.5 11.4 37.2 -38.3 -10.7 60 87 A D X - 0 0 64 -3,-0.8 3,-1.7 -4,-0.2 4,-0.4 -0.797 59.6-170.0-145.8 98.0 39.8 -39.6 -8.3 61 88 A K T 3 S+ 0 0 177 -2,-0.3 4,-0.1 1,-0.3 -4,-0.1 0.580 87.4 51.4 -69.0 -10.8 38.5 -42.1 -5.8 62 89 A H T 3 S+ 0 0 122 1,-0.1 3,-0.4 2,-0.1 4,-0.3 0.469 84.6 90.8-100.3 -3.7 41.7 -42.0 -3.8 63 90 A L S X S+ 0 0 5 -3,-1.7 3,-1.8 1,-0.2 29,-0.5 0.906 79.8 52.8 -64.9 -46.7 41.9 -38.3 -3.4 64 91 A L T 3 S+ 0 0 38 -4,-0.4 29,-2.7 1,-0.3 30,-0.4 0.819 112.6 46.7 -65.8 -25.5 40.1 -37.7 -0.1 65 92 A N T 3 S+ 0 0 131 -3,-0.4 -1,-0.3 27,-0.2 -2,-0.2 0.380 83.0 127.2 -93.0 5.0 42.2 -40.3 1.7 66 93 A Q < - 0 0 86 -3,-1.8 26,-1.5 -4,-0.3 2,-0.2 -0.432 62.2-120.6 -63.5 128.4 45.5 -38.9 0.2 67 94 A R E -F 91 0C 187 24,-0.2 2,-0.4 -2,-0.2 24,-0.2 -0.503 24.3-166.1 -70.8 139.1 48.0 -38.2 3.0 68 95 A V E -F 90 0C 23 22,-2.1 22,-2.1 -2,-0.2 2,-0.3 -0.994 20.0-128.3-126.9 125.2 49.4 -34.7 3.5 69 96 A E E -F 89 0C 92 -2,-0.4 2,-0.5 20,-0.2 20,-0.2 -0.579 17.3-152.5 -74.0 131.4 52.4 -34.1 5.7 70 97 A I - 0 0 0 18,-2.5 17,-2.6 15,-0.4 2,-0.3 -0.932 16.8-175.1-107.4 123.1 52.0 -31.4 8.4 71 98 A K > - 0 0 102 -2,-0.5 3,-2.0 15,-0.2 4,-0.4 -0.818 39.2-112.7-116.5 156.8 55.3 -29.7 9.4 72 99 A K G > S+ 0 0 170 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.884 117.2 60.6 -51.3 -40.4 56.0 -27.1 12.1 73 100 A S G 3 S+ 0 0 109 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.629 93.5 66.1 -67.1 -12.7 56.8 -24.6 9.3 74 101 A D G < S+ 0 0 41 -3,-2.0 -1,-0.3 8,-0.1 -2,-0.2 0.623 77.6 104.8 -80.4 -17.5 53.2 -25.0 8.1 75 102 A L < + 0 0 51 -3,-1.7 2,-0.1 -4,-0.4 4,-0.0 -0.444 45.0 167.6 -69.4 142.2 51.7 -23.4 11.2 76 103 A V - 0 0 57 -2,-0.1 3,-0.2 64,-0.0 -1,-0.1 -0.063 54.4 -48.6-126.2-137.5 50.4 -19.9 10.9 77 104 A N S S+ 0 0 102 1,-0.3 2,-0.3 -2,-0.1 -2,-0.1 0.675 123.3 17.2 -83.0 -19.4 48.3 -17.6 13.1 78 105 A Y + 0 0 121 1,-0.0 27,-2.7 25,-0.0 28,-0.4 -0.838 67.1 137.1-161.5 106.0 45.4 -19.9 13.9 79 106 A N > + 0 0 14 -2,-0.3 4,-2.1 25,-0.2 5,-0.2 -0.334 8.5 162.6-156.3 61.4 45.6 -23.7 13.4 80 107 A P T 4 S+ 0 0 36 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.747 82.0 37.4 -64.9 -24.4 44.0 -25.5 16.4 81 108 A I T >4 S+ 0 0 22 2,-0.1 3,-1.5 17,-0.1 4,-0.4 0.889 113.8 51.0 -91.1 -47.5 43.7 -28.8 14.5 82 109 A A G >4 S+ 0 0 0 1,-0.3 3,-1.9 2,-0.2 4,-0.3 0.848 101.5 63.7 -61.7 -31.6 46.9 -28.9 12.4 83 110 A E G >< S+ 0 0 112 -4,-2.1 3,-0.6 1,-0.3 -1,-0.3 0.790 97.0 58.3 -64.0 -23.3 49.0 -28.2 15.4 84 111 A K G < S+ 0 0 147 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.612 108.9 46.5 -74.8 -13.6 47.9 -31.5 16.8 85 112 A H G X S+ 0 0 71 -3,-1.9 3,-2.4 -4,-0.4 -15,-0.4 0.256 72.8 141.3-119.2 10.4 49.3 -33.3 13.8 86 113 A V T < S+ 0 0 39 -3,-0.6 -15,-0.2 -4,-0.3 3,-0.1 -0.327 77.8 18.5 -58.7 135.2 52.7 -31.8 13.3 87 114 A N T 3 S+ 0 0 138 -17,-2.6 -1,-0.3 1,-0.4 2,-0.1 0.278 122.3 72.7 78.6 -3.6 55.2 -34.4 12.3 88 115 A G S < S- 0 0 30 -3,-2.4 -18,-2.5 -18,-0.2 -1,-0.4 -0.344 83.2 -99.5-114.7-162.9 52.3 -36.6 11.2 89 116 A T E -F 69 0C 43 -20,-0.2 2,-0.3 -2,-0.1 -20,-0.2 -0.872 17.9-162.5-120.6 158.9 49.8 -36.6 8.3 90 117 A M E -F 68 0C 3 -22,-2.1 -22,-2.1 -2,-0.3 2,-0.1 -0.980 26.5-121.1-129.4 145.8 46.3 -35.5 7.7 91 118 A T E > -F 67 0C 22 -2,-0.3 4,-2.3 -24,-0.2 -24,-0.2 -0.423 27.8-109.3 -77.5 163.7 44.2 -36.7 4.8 92 119 A L H > S+ 0 0 1 -26,-1.5 4,-2.4 -29,-0.5 -27,-0.2 0.896 122.7 53.4 -58.3 -38.1 42.7 -34.2 2.3 93 120 A A H > S+ 0 0 21 -29,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.923 108.4 49.0 -60.4 -45.5 39.2 -35.0 3.8 94 121 A E H > S+ 0 0 102 -30,-0.4 4,-2.4 1,-0.2 -2,-0.2 0.849 110.4 51.5 -63.5 -34.5 40.6 -34.3 7.3 95 122 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.895 108.9 50.3 -68.9 -40.1 42.0 -31.0 6.0 96 123 A G H X S+ 0 0 1 -4,-2.4 4,-2.4 2,-0.2 5,-0.3 0.942 112.3 48.0 -58.9 -46.4 38.6 -30.1 4.5 97 124 A A H X S+ 0 0 22 -4,-2.6 4,-3.0 1,-0.2 5,-0.4 0.915 114.2 45.5 -61.0 -44.6 36.9 -30.9 7.8 98 125 A A H X S+ 0 0 3 -4,-2.4 6,-2.0 1,-0.2 4,-1.6 0.909 112.8 50.3 -67.4 -43.5 39.5 -28.8 9.8 99 126 A A H < S+ 0 0 0 -4,-2.7 4,-0.3 4,-0.3 -1,-0.2 0.907 122.0 32.4 -58.8 -45.0 39.3 -25.9 7.4 100 127 A L H < S+ 0 0 1 -4,-2.4 108,-0.2 -5,-0.2 -2,-0.2 0.889 124.9 37.9 -83.4 -42.4 35.6 -25.7 7.5 101 128 A Q H < S+ 0 0 38 -4,-3.0 87,-2.3 -5,-0.3 88,-0.3 0.737 135.2 18.2 -88.5 -23.1 34.6 -26.8 11.0 102 129 A Y S < S- 0 0 97 -4,-1.6 -3,-0.2 -5,-0.4 -1,-0.1 0.376 96.7-123.6-120.2 -5.7 37.4 -25.2 13.0 103 130 A S - 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