==== 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 2ZQ9 . COMPND 2 MOLECULE: BETA-LACTAMASE TOHO-1; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR Y.NITANAI,T.SHIMAMURA,T.UCHIYAMA,Y.ISHII,M.TAKEHIRA, . 259 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11406.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 183 70.7 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 15.4 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 . 4 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 31.3 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 1 3 3 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 0 109 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 141.2 9.3 -0.6 9.8 2 28 A S > - 0 0 55 1,-0.1 4,-2.4 4,-0.0 5,-0.2 -0.244 360.0-107.3 -72.4 163.8 10.2 -2.7 6.7 3 29 A V H > S+ 0 0 44 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.920 123.2 52.9 -54.4 -44.6 13.0 -5.2 6.6 4 30 A Q H > S+ 0 0 76 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.915 109.1 47.6 -58.9 -46.4 15.0 -2.7 4.5 5 31 A Q H > S+ 0 0 107 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.879 111.2 51.8 -61.7 -38.6 14.5 0.0 7.0 6 32 A Q H X S+ 0 0 62 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.911 110.8 46.7 -66.0 -43.2 15.6 -2.3 9.8 7 33 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.906 111.5 52.5 -64.8 -40.6 18.8 -3.3 8.0 8 34 A E H X S+ 0 0 107 -4,-2.4 4,-2.6 -5,-0.2 -2,-0.2 0.916 111.8 46.0 -58.1 -45.4 19.5 0.3 7.3 9 35 A A H X S+ 0 0 60 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.883 111.4 51.3 -67.2 -40.9 19.1 1.2 11.0 10 36 A L H X S+ 0 0 26 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.942 113.1 46.2 -59.7 -49.4 21.2 -1.8 12.1 11 37 A E H X>S+ 0 0 18 -4,-2.7 4,-1.2 2,-0.2 5,-1.1 0.931 112.7 49.3 -58.5 -47.4 24.0 -0.7 9.7 12 38 A K H ><5S+ 0 0 176 -4,-2.6 3,-0.5 1,-0.2 -2,-0.2 0.932 115.1 42.5 -62.2 -46.4 23.9 2.9 10.7 13 39 A S H 3<5S+ 0 0 97 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.875 109.7 59.1 -68.7 -33.3 24.0 2.3 14.4 14 40 A S H 3<5S- 0 0 13 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.726 102.4-129.2 -68.2 -24.3 26.7 -0.4 14.1 15 41 A G T <<5S+ 0 0 41 -4,-1.2 2,-0.3 -3,-0.5 -3,-0.1 0.966 71.0 77.7 67.2 55.9 29.2 1.9 12.4 16 42 A G S >> -AB 230 29A 47 5,-3.1 4,-1.6 -2,-0.5 3,-1.0 -0.876 1.7-162.6 -95.0 109.2 14.4 -18.3 -0.1 25 51 A T T 345S+ 0 0 31 204,-2.2 -1,-0.1 -2,-0.8 205,-0.1 0.559 78.5 79.6 -73.4 -5.0 14.4 -21.6 -2.0 26 52 A A T 345S- 0 0 64 203,-0.3 -1,-0.2 202,-0.2 204,-0.1 0.914 125.0 -4.6 -61.6 -40.2 10.6 -22.0 -1.5 27 53 A D T <45S- 0 0 101 -3,-1.0 -2,-0.2 2,-0.1 -1,-0.2 0.211 97.3-108.7-142.0 8.5 9.9 -19.5 -4.3 28 54 A N T <5 + 0 0 112 -4,-1.6 -3,-0.2 1,-0.2 2,-0.0 0.605 67.7 151.7 68.8 13.3 13.3 -18.3 -5.3 29 55 A S E < -B 24 0A 53 -5,-0.6 -5,-3.1 -6,-0.1 2,-0.3 -0.327 28.6-150.5 -72.2 158.6 12.6 -14.8 -3.6 30 56 A Q E -B 23 0A 86 -7,-0.2 2,-0.5 -3,-0.1 -7,-0.2 -0.960 20.7-154.6-136.5 148.5 15.4 -12.7 -2.2 31 57 A I E -B 22 0A 44 -9,-2.1 -9,-2.6 -2,-0.3 2,-0.4 -0.994 29.8-175.0-119.9 119.5 16.2 -10.1 0.4 32 59 A L E +B 21 0A 57 -2,-0.5 2,-0.3 -11,-0.2 -11,-0.2 -0.937 19.8 172.6-123.7 137.5 19.1 -8.0 -0.6 33 60 A Y E S-B 20 0A 17 -13,-2.6 -13,-2.8 -2,-0.4 -2,-0.0 -0.923 85.6 -24.1-144.5 113.3 21.1 -5.3 1.1 34 61 A R S > S+ 0 0 97 -2,-0.3 3,-1.7 -15,-0.2 123,-0.1 0.832 89.9 154.9 50.3 36.5 24.2 -4.0 -0.6 35 62 A A T 3 + 0 0 6 1,-0.3 122,-2.5 -15,-0.2 123,-0.5 0.631 63.8 49.4 -77.2 -13.0 24.2 -7.4 -2.2 36 63 A D T 3 S+ 0 0 125 120,-0.1 2,-0.3 119,-0.1 -1,-0.3 0.256 90.5 102.6-103.7 9.7 26.1 -6.3 -5.3 37 64 A E S < S- 0 0 66 -3,-1.7 2,-0.2 1,-0.0 120,-0.1 -0.720 75.4-114.0 -91.5 143.9 28.9 -4.6 -3.3 38 65 A R + 0 0 98 -2,-0.3 2,-0.3 117,-0.2 117,-0.2 -0.542 34.7 177.9 -77.2 141.2 32.3 -6.3 -2.8 39 66 A F E -E 154 0B 2 115,-2.6 115,-1.9 -2,-0.2 2,-0.4 -0.986 38.9-101.1-136.2 145.6 33.4 -7.4 0.6 40 67 A A E -E 153 0B 16 -2,-0.3 113,-0.3 113,-0.2 112,-0.1 -0.540 29.1-152.1 -63.2 124.7 36.5 -9.2 1.7 41 68 A M > - 0 0 0 111,-2.4 3,-1.9 -2,-0.4 -1,-0.2 0.754 22.5-179.9 -68.9 -30.7 35.5 -12.9 2.2 42 69 A C G > S- 0 0 0 110,-0.5 3,-2.1 100,-0.5 -1,-0.2 -0.258 70.8 -11.9 50.5-140.3 38.1 -13.6 4.9 43 70 A S G > S+ 0 0 9 1,-0.3 3,-1.8 2,-0.2 4,-0.3 0.583 121.1 82.7 -70.8 -5.8 37.8 -17.3 6.0 44 71 A T G X S+ 0 0 0 -3,-1.9 3,-1.4 1,-0.3 4,-0.4 0.766 77.8 72.9 -63.7 -20.5 34.4 -17.7 4.2 45 72 A S G X> S+ 0 0 1 -3,-2.1 4,-1.5 1,-0.2 3,-0.6 0.681 75.8 80.1 -65.6 -15.0 36.6 -18.3 1.2 46 73 A K H <> S+ 0 0 1 -3,-1.8 4,-2.7 1,-0.2 5,-0.3 0.805 81.6 64.8 -64.0 -26.7 37.5 -21.7 2.7 47 74 A V H <> S+ 0 0 2 -3,-1.4 4,-2.5 -4,-0.3 -1,-0.2 0.928 102.8 47.0 -58.2 -45.2 34.2 -23.1 1.4 48 75 A M H <> S+ 0 0 1 -3,-0.6 4,-2.0 -4,-0.4 -1,-0.2 0.888 112.6 48.8 -66.4 -40.0 35.3 -22.6 -2.2 49 76 A A H X S+ 0 0 0 -4,-1.5 4,-1.6 2,-0.2 -2,-0.2 0.929 113.6 45.9 -65.6 -45.9 38.7 -24.2 -1.6 50 77 A A H X S+ 0 0 2 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.919 113.1 50.6 -61.7 -43.1 37.2 -27.2 0.1 51 78 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 -5,-0.3 -1,-0.2 0.857 105.0 57.1 -64.5 -35.4 34.6 -27.5 -2.6 52 79 A A H X S+ 0 0 4 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.893 108.5 46.7 -62.2 -41.1 37.2 -27.3 -5.3 53 80 A V H X S+ 0 0 3 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.915 109.9 53.6 -66.3 -42.1 39.0 -30.4 -3.8 54 81 A L H X S+ 0 0 1 -4,-2.4 4,-0.8 1,-0.2 -2,-0.2 0.922 106.5 53.2 -56.6 -43.0 35.6 -32.2 -3.5 55 82 A K H >< S+ 0 0 63 -4,-2.6 3,-1.3 1,-0.2 4,-0.4 0.930 107.4 50.7 -58.0 -46.2 35.1 -31.5 -7.3 56 83 A Q H >< S+ 0 0 68 -4,-1.9 3,-1.9 1,-0.3 4,-0.3 0.880 101.7 62.7 -57.4 -37.5 38.5 -33.1 -8.0 57 84 A S H >< S+ 0 0 9 -4,-2.0 3,-0.8 1,-0.3 -1,-0.3 0.706 86.0 74.3 -65.8 -18.3 37.6 -36.1 -6.0 58 85 A E T << S+ 0 0 70 -3,-1.3 -1,-0.3 -4,-0.8 -2,-0.2 0.753 107.9 33.3 -63.2 -22.7 34.7 -36.8 -8.4 59 86 A S T < S+ 0 0 113 -3,-1.9 2,-0.3 -4,-0.4 -1,-0.2 0.266 119.4 53.6-116.5 8.6 37.4 -38.0 -10.8 60 87 A D X - 0 0 66 -3,-0.8 3,-1.6 -4,-0.3 4,-0.4 -0.797 58.9-168.9-147.6 99.5 39.9 -39.5 -8.3 61 88 A K T 3 S+ 0 0 181 -2,-0.3 4,-0.1 1,-0.3 -4,-0.1 0.583 89.1 50.6 -68.1 -12.0 38.5 -42.1 -5.9 62 89 A H T 3 S+ 0 0 121 1,-0.1 3,-0.4 2,-0.1 4,-0.3 0.469 84.7 91.9-100.5 -3.6 41.7 -42.0 -3.8 63 90 A L S X S+ 0 0 6 -3,-1.6 3,-1.9 1,-0.2 29,-0.5 0.905 79.8 52.0 -63.5 -48.4 42.0 -38.2 -3.4 64 91 A L T 3 S+ 0 0 38 -4,-0.4 29,-2.6 1,-0.3 30,-0.4 0.807 112.5 47.2 -65.1 -25.5 40.2 -37.6 -0.2 65 92 A N T 3 S+ 0 0 131 -3,-0.4 -1,-0.3 27,-0.2 -2,-0.2 0.385 82.8 127.0 -92.9 4.3 42.3 -40.2 1.6 66 93 A Q < - 0 0 87 -3,-1.9 26,-1.5 -4,-0.3 2,-0.3 -0.411 62.5-119.8 -63.9 131.2 45.5 -38.9 0.2 67 94 A R E -F 91 0C 189 24,-0.2 2,-0.5 -2,-0.1 24,-0.2 -0.536 24.3-164.7 -73.6 136.2 48.1 -38.2 3.0 68 95 A V E -F 90 0C 25 22,-2.3 22,-2.1 -2,-0.3 2,-0.4 -0.988 18.7-129.5-124.0 127.1 49.4 -34.7 3.4 69 96 A E E -F 89 0C 114 -2,-0.5 2,-0.6 20,-0.2 20,-0.2 -0.620 16.6-151.9 -77.9 125.2 52.6 -34.1 5.6 70 97 A I - 0 0 2 18,-2.5 17,-2.8 15,-0.4 18,-0.3 -0.878 15.4-171.5-102.8 116.0 52.2 -31.4 8.2 71 98 A K > - 0 0 102 -2,-0.6 3,-1.8 15,-0.2 4,-0.4 -0.742 35.9-117.9-101.9 155.4 55.5 -29.6 9.1 72 99 A K G > S+ 0 0 166 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.898 116.5 60.9 -54.4 -39.7 56.1 -27.1 11.9 73 100 A S G 3 S+ 0 0 99 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.621 92.8 66.7 -66.8 -12.0 57.0 -24.6 9.2 74 101 A D G < S+ 0 0 32 -3,-1.8 -1,-0.3 8,-0.1 -2,-0.2 0.616 77.4 105.7 -79.4 -16.9 53.4 -24.9 7.8 75 102 A L < + 0 0 51 -3,-1.8 2,-0.1 -4,-0.4 4,-0.1 -0.435 44.9 169.6 -69.3 141.6 51.9 -23.4 11.0 76 103 A V - 0 0 57 -2,-0.1 3,-0.2 64,-0.0 -1,-0.1 -0.051 54.5 -49.3-122.9-136.2 50.6 -19.8 10.6 77 104 A N S S+ 0 0 103 1,-0.3 2,-0.3 -2,-0.1 -2,-0.1 0.677 123.5 18.7 -84.0 -20.5 48.6 -17.5 12.9 78 105 A Y + 0 0 121 1,-0.0 27,-2.4 25,-0.0 28,-0.5 -0.860 65.6 138.9-157.4 110.0 45.7 -19.9 13.7 79 106 A N > + 0 0 14 -2,-0.3 4,-2.2 25,-0.2 5,-0.2 -0.341 7.4 161.8-156.9 62.2 45.9 -23.6 13.3 80 107 A P T 4 S+ 0 0 30 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.774 82.8 35.2 -65.1 -26.2 44.3 -25.5 16.2 81 108 A I T >4 S+ 0 0 23 2,-0.1 3,-1.5 17,-0.1 4,-0.3 0.886 115.2 51.8 -90.9 -48.7 43.9 -28.8 14.4 82 109 A A G >4 S+ 0 0 0 1,-0.3 3,-2.1 2,-0.2 4,-0.2 0.847 101.1 62.9 -58.6 -34.2 47.0 -28.8 12.2 83 110 A E G >< S+ 0 0 112 -4,-2.2 3,-0.7 1,-0.3 -1,-0.3 0.786 96.6 59.5 -65.0 -22.1 49.3 -28.1 15.2 84 111 A K G < S+ 0 0 148 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.566 108.1 46.9 -73.9 -12.1 48.1 -31.5 16.7 85 112 A H G X S+ 0 0 71 -3,-2.1 3,-2.4 -4,-0.3 -15,-0.4 0.215 72.3 142.0-121.9 12.6 49.5 -33.2 13.6 86 113 A V T < S+ 0 0 36 -3,-0.7 -15,-0.2 1,-0.3 3,-0.1 -0.340 78.7 17.9 -58.8 134.2 52.9 -31.7 13.2 87 114 A N T 3 S+ 0 0 145 -17,-2.8 -1,-0.3 1,-0.4 2,-0.2 0.316 122.8 75.2 79.8 -4.3 55.4 -34.4 12.0 88 115 A G S < S- 0 0 29 -3,-2.4 -18,-2.5 -18,-0.3 -1,-0.4 -0.416 81.9-100.7-117.3-166.7 52.4 -36.6 11.0 89 116 A T E -F 69 0C 43 -20,-0.2 2,-0.3 -2,-0.2 -20,-0.2 -0.851 17.9-164.8-119.2 156.6 49.9 -36.6 8.2 90 117 A M E -F 68 0C 3 -22,-2.1 -22,-2.3 -2,-0.3 2,-0.1 -0.977 27.3-120.9-128.5 145.2 46.3 -35.5 7.7 91 118 A T E > -F 67 0C 23 -2,-0.3 4,-2.4 -24,-0.2 -24,-0.2 -0.424 27.6-109.3 -76.7 163.1 44.2 -36.6 4.7 92 119 A L H > S+ 0 0 2 -26,-1.5 4,-2.5 -29,-0.5 -27,-0.2 0.896 122.8 53.2 -57.8 -38.5 42.8 -34.1 2.3 93 120 A A H > S+ 0 0 20 -29,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.923 108.4 49.1 -60.1 -45.0 39.3 -35.0 3.8 94 121 A E H > S+ 0 0 99 -30,-0.4 4,-2.4 1,-0.2 -2,-0.2 0.857 110.2 51.6 -64.0 -34.8 40.6 -34.2 7.3 95 122 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.896 108.8 50.6 -68.5 -40.3 42.1 -30.9 6.0 96 123 A G H X S+ 0 0 1 -4,-2.5 4,-2.5 2,-0.2 5,-0.3 0.937 112.2 47.5 -58.1 -46.7 38.7 -30.0 4.5 97 124 A A H X S+ 0 0 22 -4,-2.6 4,-3.0 2,-0.2 5,-0.4 0.914 113.8 46.6 -61.5 -44.5 37.0 -30.8 7.8 98 125 A A H X S+ 0 0 4 -4,-2.4 6,-1.8 2,-0.2 4,-1.6 0.916 113.1 49.2 -66.0 -43.5 39.6 -28.8 9.8 99 126 A A H X S+ 0 0 0 -4,-2.7 4,-0.7 4,-0.2 -2,-0.2 0.939 121.1 34.8 -58.3 -48.7 39.4 -25.8 7.4 100 127 A L H < S+ 0 0 1 -4,-2.5 108,-0.2 -5,-0.2 -2,-0.2 0.882 124.2 37.6 -78.3 -41.0 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 0.703 134.4 19.3 -90.5 -21.2 34.8 -26.7 11.1 102 129 A Y H < S- 0 0 91 -4,-1.6 -3,-0.2 -5,-0.4 -2,-0.2 0.384 96.0-122.3-122.5 -5.2 37.6 -25.0 13.0 103 130 A S < - 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