==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-AUG-08 2ZQA . 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) . 11342.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 71.3 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 . 39 14.9 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 . 40 15.3 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 1 2 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 2 0 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 0 102 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 133.4 9.3 -0.8 8.8 2 28 A S > - 0 0 59 1,-0.1 4,-2.2 4,-0.0 5,-0.1 -0.143 360.0 -98.5 -66.6 173.1 9.8 -3.1 5.8 3 29 A V H > S+ 0 0 53 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.925 127.3 51.0 -61.5 -42.4 12.6 -5.7 5.8 4 30 A Q H > S+ 0 0 86 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.914 110.1 48.7 -60.6 -44.4 14.7 -3.3 3.6 5 31 A Q H > S+ 0 0 111 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.877 110.1 52.8 -61.8 -38.6 14.1 -0.5 6.0 6 32 A Q H X S+ 0 0 71 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.911 110.6 46.4 -65.2 -41.7 15.1 -2.7 8.9 7 33 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.915 111.2 50.8 -67.2 -43.0 18.3 -3.6 7.2 8 34 A E H X S+ 0 0 106 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.905 111.9 49.1 -60.9 -39.6 19.2 -0.0 6.3 9 35 A A H X S+ 0 0 57 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.870 108.1 53.1 -68.9 -37.4 18.5 0.9 9.9 10 36 A L H X S+ 0 0 19 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.945 110.8 47.0 -59.8 -47.7 20.7 -1.9 11.2 11 37 A E H >X>S+ 0 0 20 -4,-2.6 3,-0.8 1,-0.2 5,-0.7 0.937 109.2 54.7 -60.5 -42.6 23.5 -0.7 9.0 12 38 A K H ><5S+ 0 0 167 -4,-2.5 3,-0.5 1,-0.3 -1,-0.2 0.906 112.3 42.9 -58.7 -41.0 23.0 2.9 10.2 13 39 A S H 3<5S+ 0 0 94 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.710 103.4 72.4 -75.2 -16.2 23.3 1.8 13.8 14 40 A S H <<5S- 0 0 7 -4,-1.2 -1,-0.2 -3,-0.8 -2,-0.2 0.685 90.5-131.8 -78.2 -24.2 26.3 -0.4 13.0 15 41 A G T <<5S+ 0 0 53 -4,-0.7 2,-0.2 -3,-0.5 -3,-0.1 0.743 81.3 44.8 70.4 23.9 29.2 2.0 12.4 16 42 A G S >> -AB 230 29A 10 5,-3.0 4,-1.6 -2,-0.5 3,-1.0 -0.881 1.6-163.3 -96.7 108.7 14.5 -18.4 -0.1 25 51 A T T 345S+ 0 0 31 204,-2.2 -1,-0.1 -2,-0.8 205,-0.1 0.556 78.0 79.5 -73.6 -4.1 14.4 -21.7 -2.1 26 52 A A T 345S- 0 0 64 203,-0.3 -1,-0.2 202,-0.2 204,-0.1 0.913 124.7 -3.8 -63.5 -40.5 10.6 -22.1 -1.5 27 53 A D T <45S- 0 0 102 -3,-1.0 -2,-0.2 2,-0.1 -1,-0.2 0.251 97.7-108.6-140.3 8.6 10.0 -19.6 -4.3 28 54 A N T <5 + 0 0 119 -4,-1.6 -3,-0.2 1,-0.2 2,-0.0 0.581 68.7 149.2 70.5 11.3 13.4 -18.4 -5.4 29 55 A S E < -B 24 0A 49 -5,-0.6 -5,-3.0 -6,-0.1 2,-0.3 -0.292 30.7-149.2 -72.8 161.2 12.7 -15.0 -3.8 30 56 A Q E -B 23 0A 84 -7,-0.2 2,-0.5 -3,-0.1 -7,-0.2 -0.970 21.2-153.2-136.9 149.5 15.5 -12.9 -2.3 31 57 A I E -B 22 0A 27 -9,-2.1 -9,-2.6 -2,-0.3 2,-0.4 -0.993 34.3-176.7-120.1 109.2 16.2 -10.3 0.4 32 59 A L E +B 21 0A 53 -2,-0.5 2,-0.4 -11,-0.2 -11,-0.2 -0.948 19.3 170.9-119.6 134.1 19.2 -8.2 -0.9 33 60 A Y E S-B 20 0A 21 -13,-2.6 -13,-2.1 -2,-0.4 4,-0.1 -0.936 82.9 -22.8-145.0 116.6 21.2 -5.4 0.7 34 61 A R S > S+ 0 0 98 -2,-0.4 3,-1.5 -15,-0.2 123,-0.1 0.832 89.4 154.1 49.4 36.3 24.4 -4.1 -0.9 35 62 A A T 3 + 0 0 7 1,-0.3 122,-2.2 -15,-0.2 123,-0.6 0.639 63.9 47.9 -76.8 -13.0 24.3 -7.5 -2.5 36 63 A D T 3 S+ 0 0 128 120,-0.1 2,-0.3 119,-0.1 -1,-0.3 0.282 93.3 100.2-105.1 8.8 26.3 -6.5 -5.6 37 64 A E S < S- 0 0 65 -3,-1.5 2,-0.3 -4,-0.1 120,-0.1 -0.676 76.6-109.8 -93.4 154.4 29.0 -4.7 -3.6 38 65 A R + 0 0 99 -2,-0.3 2,-0.3 117,-0.2 117,-0.2 -0.571 35.4 174.2 -89.7 139.3 32.3 -6.2 -2.9 39 66 A F E -E 154 0B 2 115,-2.6 115,-1.9 -2,-0.3 2,-0.3 -0.990 40.4-101.1-135.3 147.5 33.4 -7.4 0.6 40 67 A A E -E 153 0B 14 -2,-0.3 113,-0.3 113,-0.2 112,-0.1 -0.515 28.6-152.5 -64.2 127.2 36.5 -9.2 1.8 41 68 A M > - 0 0 0 111,-2.4 3,-1.9 -2,-0.3 -1,-0.2 0.744 21.6-178.9 -71.7 -30.3 35.5 -12.9 2.3 42 69 A C G > S- 0 0 0 110,-0.5 3,-2.0 100,-0.5 -1,-0.2 -0.255 70.8 -12.8 51.1-141.2 38.1 -13.6 4.9 43 70 A S G > S+ 0 0 7 1,-0.3 3,-1.8 167,-0.3 -1,-0.3 0.563 120.3 83.9 -71.2 -5.4 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 0.772 78.0 72.6 -63.3 -21.0 34.5 -17.7 4.3 45 72 A S G X> S+ 0 0 1 -3,-2.0 4,-1.4 1,-0.2 3,-0.7 0.668 75.6 80.5 -62.7 -18.2 36.6 -18.3 1.2 46 73 A K H <> S+ 0 0 0 -3,-1.8 4,-2.7 1,-0.2 5,-0.3 0.798 81.1 64.7 -62.8 -28.4 37.6 -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 0.921 102.4 48.2 -58.1 -43.8 34.3 -23.2 1.4 48 75 A M H <> S+ 0 0 2 -3,-0.7 4,-1.9 -4,-0.4 -1,-0.2 0.888 112.0 48.4 -66.0 -40.6 35.4 -22.6 -2.2 49 76 A A H X S+ 0 0 0 -4,-1.4 4,-1.6 2,-0.2 -2,-0.2 0.927 113.7 45.9 -65.4 -46.2 38.8 -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 0.919 112.9 51.0 -61.8 -42.3 37.4 -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 0.861 104.8 56.8 -64.4 -34.8 34.7 -27.6 -2.6 52 79 A A H X S+ 0 0 4 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.888 108.8 46.7 -63.6 -39.6 37.4 -27.4 -5.3 53 80 A V H X S+ 0 0 3 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.912 109.9 53.4 -67.3 -42.3 39.1 -30.4 -3.7 54 81 A L H X S+ 0 0 1 -4,-2.4 4,-0.9 1,-0.2 -2,-0.2 0.921 106.7 53.0 -56.8 -42.6 35.8 -32.2 -3.5 55 82 A K H >< S+ 0 0 67 -4,-2.6 3,-1.1 1,-0.2 4,-0.5 0.939 108.6 49.3 -58.8 -47.4 35.3 -31.6 -7.2 56 83 A Q H >< S+ 0 0 71 -4,-1.9 3,-1.5 1,-0.2 -1,-0.2 0.887 103.9 60.9 -56.6 -38.7 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 86.6 74.5 -65.7 -21.0 37.8 -36.2 -5.8 58 85 A E T << S+ 0 0 78 -3,-1.1 -1,-0.3 -4,-0.9 -2,-0.2 0.848 108.5 32.1 -53.9 -37.3 34.8 -37.0 -8.1 59 86 A S T < S+ 0 0 112 -3,-1.5 2,-0.3 -4,-0.5 -1,-0.2 0.199 118.4 56.3-110.9 12.5 37.4 -38.3 -10.6 60 87 A D X - 0 0 66 -3,-0.9 3,-1.7 -4,-0.2 4,-0.4 -0.791 60.0-169.6-147.0 96.9 40.0 -39.6 -8.2 61 88 A K T 3 S+ 0 0 185 -2,-0.3 4,-0.1 1,-0.3 -4,-0.1 0.585 88.0 51.4 -67.6 -11.6 38.7 -42.1 -5.7 62 89 A H T 3 S+ 0 0 128 1,-0.1 3,-0.3 2,-0.1 4,-0.3 0.462 85.3 90.7 -99.6 -3.7 42.0 -42.0 -3.7 63 90 A L S X S+ 0 0 4 -3,-1.7 3,-1.8 1,-0.2 29,-0.5 0.904 79.7 52.3 -65.0 -47.8 42.2 -38.2 -3.3 64 91 A L T 3 S+ 0 0 36 -4,-0.4 29,-2.6 1,-0.3 30,-0.4 0.823 113.2 46.3 -64.7 -26.8 40.3 -37.7 -0.1 65 92 A N T 3 S+ 0 0 129 -3,-0.3 -1,-0.3 27,-0.2 -2,-0.2 0.364 82.9 127.5 -92.9 5.9 42.5 -40.2 1.7 66 93 A Q < - 0 0 86 -3,-1.8 26,-1.5 -4,-0.3 2,-0.2 -0.443 61.9-120.9 -65.1 128.2 45.7 -38.8 0.3 67 94 A R E -F 91 0C 186 24,-0.2 2,-0.4 -2,-0.2 24,-0.2 -0.491 23.8-165.4 -70.7 139.8 48.3 -38.1 3.0 68 95 A V E -F 90 0C 25 22,-2.1 22,-2.1 -2,-0.2 2,-0.3 -0.997 20.1-128.3-127.8 122.9 49.6 -34.6 3.5 69 96 A E E -F 89 0C 98 -2,-0.4 2,-0.5 20,-0.2 20,-0.2 -0.572 18.8-152.8 -71.6 131.9 52.7 -34.1 5.7 70 97 A I - 0 0 0 18,-2.5 17,-2.6 15,-0.4 2,-0.3 -0.939 16.6-177.4-109.5 125.1 52.3 -31.4 8.4 71 98 A K > - 0 0 112 -2,-0.5 3,-2.0 15,-0.2 4,-0.4 -0.844 41.1-112.0-119.4 157.9 55.5 -29.6 9.5 72 99 A K G > S+ 0 0 168 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.881 117.2 62.0 -52.4 -39.7 56.2 -26.9 12.1 73 100 A S G 3 S+ 0 0 110 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.640 93.6 64.4 -64.7 -14.6 57.0 -24.5 9.3 74 101 A D G < S+ 0 0 40 -3,-2.0 -1,-0.3 8,-0.1 -2,-0.2 0.608 78.9 105.4 -81.0 -16.0 53.4 -24.9 8.0 75 102 A L < + 0 0 52 -3,-1.8 2,-0.1 -4,-0.4 4,-0.1 -0.458 44.8 168.1 -71.0 140.4 51.9 -23.3 11.2 76 103 A V - 0 0 58 -2,-0.1 3,-0.2 64,-0.0 -1,-0.1 0.012 55.0 -48.6-123.1-140.2 50.7 -19.8 10.8 77 104 A N S S+ 0 0 105 1,-0.3 2,-0.3 -2,-0.1 -2,-0.1 0.663 123.9 16.0 -78.1 -20.8 48.6 -17.4 13.0 78 105 A Y + 0 0 120 1,-0.0 27,-2.3 25,-0.0 28,-0.5 -0.857 66.3 137.8-161.7 115.2 45.7 -19.9 13.9 79 106 A N > + 0 0 13 -2,-0.3 4,-2.1 25,-0.2 5,-0.2 -0.336 8.1 163.7-165.7 61.0 45.8 -23.6 13.4 80 107 A P T 4 S+ 0 0 30 0, 0.0 4,-0.2 0, 0.0 -1,-0.0 0.761 82.7 36.9 -66.2 -25.8 44.3 -25.6 16.3 81 108 A I T >4 S+ 0 0 22 2,-0.1 3,-1.4 17,-0.1 4,-0.4 0.890 114.2 51.3 -90.7 -48.5 44.0 -28.8 14.4 82 109 A A G >4 S+ 0 0 0 1,-0.3 3,-1.9 2,-0.2 4,-0.3 0.858 101.9 62.4 -59.3 -33.8 47.1 -28.8 12.3 83 110 A E G >< S+ 0 0 112 -4,-2.1 3,-0.7 1,-0.3 -1,-0.3 0.792 96.9 59.3 -65.5 -22.5 49.3 -28.1 15.3 84 111 A K G < S+ 0 0 148 -3,-1.4 -1,-0.3 -4,-0.2 -2,-0.2 0.618 108.0 47.4 -72.6 -14.3 48.2 -31.5 16.7 85 112 A H G X S+ 0 0 70 -3,-1.9 3,-2.5 -4,-0.4 -15,-0.4 0.273 72.4 140.9-119.2 11.2 49.6 -33.2 13.7 86 113 A V T < S+ 0 0 40 -3,-0.7 -15,-0.2 -4,-0.3 3,-0.1 -0.310 78.1 18.7 -58.5 135.3 53.1 -31.7 13.3 87 114 A N T 3 S+ 0 0 139 -17,-2.6 -1,-0.3 1,-0.4 2,-0.1 0.256 123.4 70.8 79.8 -7.5 55.5 -34.4 12.2 88 115 A G S < S- 0 0 30 -3,-2.5 -18,-2.5 -18,-0.3 -1,-0.4 -0.304 83.5 -98.9-114.7-160.3 52.6 -36.6 11.1 89 116 A T E -F 69 0C 42 -20,-0.2 2,-0.3 -2,-0.1 -20,-0.2 -0.887 17.1-162.5-123.9 157.8 50.1 -36.5 8.3 90 117 A M E -F 68 0C 3 -22,-2.1 -22,-2.1 -2,-0.3 2,-0.1 -0.979 27.0-121.3-128.2 146.0 46.5 -35.4 7.7 91 118 A T E > -F 67 0C 22 -2,-0.3 4,-2.3 -24,-0.2 -24,-0.2 -0.415 27.8-108.9 -77.6 163.7 44.4 -36.6 4.8 92 119 A L H > S+ 0 0 1 -26,-1.5 4,-2.5 -29,-0.5 -27,-0.2 0.898 123.0 53.2 -58.2 -37.9 42.9 -34.1 2.3 93 120 A A H > S+ 0 0 20 -29,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.925 108.3 49.0 -61.4 -44.7 39.5 -35.0 3.9 94 121 A E H > S+ 0 0 101 -30,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.853 110.4 51.6 -64.0 -33.6 40.8 -34.2 7.3 95 122 A L H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.896 109.0 50.4 -68.8 -40.7 42.2 -30.9 6.0 96 123 A G H X S+ 0 0 1 -4,-2.5 4,-2.4 2,-0.2 5,-0.3 0.936 112.1 47.7 -57.7 -47.7 38.9 -30.0 4.5 97 124 A A H X S+ 0 0 23 -4,-2.5 4,-3.0 1,-0.2 5,-0.4 0.913 113.9 46.4 -61.0 -44.0 37.2 -30.8 7.9 98 125 A A H X S+ 0 0 4 -4,-2.3 6,-1.8 2,-0.2 4,-1.7 0.914 112.9 49.4 -66.5 -43.8 39.7 -28.8 9.9 99 126 A A H X S+ 0 0 0 -4,-2.6 4,-0.6 4,-0.2 -2,-0.2 0.929 121.5 34.3 -59.4 -46.5 39.5 -25.8 7.5 100 127 A L H < S+ 0 0 1 -4,-2.4 108,-0.2 -5,-0.2 -2,-0.2 0.874 124.3 37.9 -80.7 -39.3 35.8 -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 0.708 134.5 18.8 -92.0 -20.7 34.9 -26.8 11.1 102 129 A Y H < S- 0 0 91 -4,-1.7 -3,-0.2 -5,-0.4 -2,-0.1 0.373 96.4-122.0-122.2 -5.3 37.7 -25.0 13.0 103 130 A S < - 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