==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-OCT-12 4BD0 . COMPND 2 MOLECULE: BETA-LACTAMASE TOHO-1; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI BL21; . AUTHOR S.J.TOMANICEK,K.L.WEISS,R.F.STANDAERT,A.OSTERMANN,T.E.SCHRAD . 261 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11179.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 69.7 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 . 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 . 4 1.5 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 5 0 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 0 101 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 135.7 9.6 -0.7 9.3 2 28 A S > - 0 0 57 1,-0.1 4,-2.4 4,-0.0 5,-0.2 -0.182 360.0-101.5 -66.6 169.1 10.2 -2.9 6.2 3 29 A V H > S+ 0 0 48 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.916 126.2 51.4 -59.2 -40.4 13.0 -5.5 6.1 4 30 A Q H > S+ 0 0 87 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.921 109.1 49.1 -63.5 -44.0 15.0 -3.0 4.1 5 31 A Q H > S+ 0 0 113 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.884 110.6 51.6 -63.1 -37.0 14.4 -0.2 6.6 6 32 A Q H X S+ 0 0 75 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.910 111.3 46.5 -66.9 -41.6 15.4 -2.5 9.4 7 33 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.912 111.1 51.9 -65.6 -41.7 18.7 -3.5 7.7 8 34 A E H X S+ 0 0 122 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.913 111.8 47.2 -61.6 -40.9 19.5 0.1 6.9 9 35 A A H X S+ 0 0 30 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.894 109.4 53.1 -67.1 -43.1 19.0 1.1 10.5 10 36 A L H X S+ 0 0 23 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.941 111.0 47.2 -56.8 -47.8 21.1 -1.8 11.7 11 37 A E H X>S+ 0 0 20 -4,-2.6 4,-0.8 1,-0.2 5,-0.8 0.936 108.5 56.2 -60.1 -44.3 23.9 -0.7 9.5 12 38 A K H <5S+ 0 0 160 -4,-2.3 3,-0.4 1,-0.2 -2,-0.2 0.901 113.4 39.1 -52.9 -44.0 23.5 2.9 10.7 13 39 A S H <5S+ 0 0 89 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.738 104.9 70.6 -77.2 -24.8 24.0 2.0 14.3 14 40 A S H <5S- 0 0 7 -4,-1.6 -1,-0.2 -3,-0.2 -2,-0.2 0.683 93.5-130.3 -71.4 -25.7 26.7 -0.5 13.6 15 41 A G T <5S+ 0 0 48 -4,-0.8 2,-0.2 -3,-0.4 -3,-0.1 0.740 76.8 62.2 75.0 24.4 29.5 1.8 12.6 16 42 A G S >> -AB 230 29A 16 5,-3.1 4,-1.8 -2,-0.5 3,-1.2 -0.874 4.2-159.2 -95.2 108.3 14.6 -18.3 -0.3 25 51 A T T 345S+ 0 0 40 204,-2.1 -1,-0.1 -2,-0.8 205,-0.1 0.583 80.2 78.6 -72.1 -5.3 14.7 -21.5 -2.2 26 52 A A T 345S- 0 0 71 203,-0.3 -1,-0.3 202,-0.2 204,-0.1 0.901 126.3 -7.0 -61.4 -40.4 10.9 -21.9 -2.1 27 53 A D T <45S- 0 0 108 -3,-1.2 -2,-0.2 2,-0.1 -1,-0.1 0.274 95.1-107.9-141.7 11.0 10.5 -19.3 -4.8 28 54 A N T <5 + 0 0 95 -4,-1.8 -3,-0.2 1,-0.2 2,-0.1 0.640 65.6 155.0 57.3 20.3 14.0 -17.9 -5.5 29 55 A S E < -B 24 0A 49 -5,-0.7 -5,-3.1 -6,-0.1 2,-0.3 -0.407 26.7-154.1 -69.5 155.1 12.9 -14.7 -3.8 30 56 A Q E -B 23 0A 70 -7,-0.2 2,-0.5 -3,-0.1 -7,-0.2 -0.961 22.6-152.0-135.6 148.3 15.8 -12.6 -2.4 31 57 A I E -B 22 0A 35 -9,-2.0 -9,-2.5 -2,-0.3 2,-0.4 -0.992 30.3-175.6-117.3 118.3 16.5 -10.1 0.3 32 59 A L E +B 21 0A 56 -2,-0.5 2,-0.4 -11,-0.2 -11,-0.2 -0.949 19.6 171.1-125.0 134.1 19.4 -8.0 -0.8 33 60 A Y E S-B 20 0A 18 -13,-2.6 -13,-2.7 -2,-0.4 4,-0.1 -0.930 86.2 -24.1-143.3 112.7 21.3 -5.3 1.0 34 61 A R S > S+ 0 0 97 -2,-0.4 3,-1.6 -15,-0.2 123,-0.1 0.836 90.3 154.8 49.9 37.1 24.6 -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 0.641 64.3 49.2 -77.0 -13.3 24.5 -7.5 -2.2 36 63 A D T 3 S+ 0 0 126 120,-0.1 2,-0.3 119,-0.1 -1,-0.3 0.232 90.5 102.7-104.4 11.9 26.5 -6.4 -5.3 37 64 A E S < S- 0 0 64 -3,-1.6 2,-0.2 -4,-0.1 120,-0.1 -0.754 74.5-115.4 -95.1 143.2 29.3 -4.7 -3.2 38 65 A R + 0 0 95 -2,-0.3 2,-0.3 117,-0.2 117,-0.2 -0.509 33.6 176.7 -78.4 143.1 32.6 -6.5 -2.6 39 66 A F E -E 154 0B 3 115,-2.5 115,-1.8 -2,-0.2 2,-0.3 -0.988 40.6 -98.9-137.2 146.7 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 -0.503 30.9-150.3 -62.0 125.5 36.9 -9.4 1.9 41 68 A M > + 0 0 0 111,-2.4 3,-2.0 -2,-0.3 -1,-0.2 0.771 23.0 178.7 -69.2 -32.1 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 -0.277 72.3 -10.4 49.5-138.4 38.3 -13.9 5.1 43 70 A S G > S+ 0 0 10 167,-0.3 3,-1.8 1,-0.3 4,-0.3 0.600 120.6 82.0 -70.0 -6.5 37.7 -17.5 6.2 44 71 A T G X S+ 0 0 0 -3,-2.0 3,-1.2 1,-0.3 4,-0.4 0.788 81.3 69.4 -63.5 -21.5 34.4 -17.8 4.3 45 72 A S G X> S+ 0 0 1 -3,-2.1 4,-1.5 1,-0.2 3,-0.6 0.678 78.1 79.5 -64.1 -18.9 36.8 -18.4 1.3 46 73 A K H <> S+ 0 0 1 -3,-1.8 4,-2.5 1,-0.2 5,-0.2 0.823 83.6 62.8 -61.2 -30.3 37.6 -21.8 2.9 47 74 A V H <> S+ 0 0 2 -3,-1.2 4,-2.6 -4,-0.3 -1,-0.2 0.912 102.3 49.0 -58.5 -44.2 34.4 -23.2 1.5 48 75 A M H <> S+ 0 0 2 -3,-0.6 4,-2.0 -4,-0.4 -1,-0.2 0.893 111.7 48.3 -66.8 -39.4 35.5 -22.6 -2.1 49 76 A A H X S+ 0 0 0 -4,-1.5 4,-1.5 2,-0.2 -1,-0.2 0.928 113.8 46.0 -66.9 -45.0 38.9 -24.3 -1.5 50 77 A A H X S+ 0 0 2 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.923 112.9 50.7 -63.5 -41.6 37.4 -27.3 0.2 51 78 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 -5,-0.2 -1,-0.2 0.868 104.3 57.8 -65.4 -33.6 34.7 -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 0.890 108.5 46.5 -63.5 -39.7 37.4 -27.4 -5.3 53 80 A V H X S+ 0 0 3 -4,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.913 109.5 53.7 -68.7 -41.0 39.0 -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 0.920 106.7 53.1 -57.5 -42.5 35.7 -32.2 -3.5 55 82 A K H >< S+ 0 0 63 -4,-2.6 3,-1.1 1,-0.2 4,-0.5 0.936 108.6 48.8 -58.5 -47.0 35.2 -31.5 -7.2 56 83 A Q H >< S+ 0 0 70 -4,-1.9 3,-1.5 1,-0.2 4,-0.3 0.888 104.2 61.2 -58.0 -37.9 38.5 -33.2 -8.0 57 84 A S H >< S+ 0 0 8 -4,-2.2 3,-0.7 1,-0.3 -1,-0.2 0.717 86.5 74.2 -67.2 -17.9 37.6 -36.1 -5.8 58 85 A E T << S+ 0 0 72 -3,-1.1 -1,-0.3 -4,-0.9 -2,-0.2 0.822 109.7 30.5 -60.2 -32.6 34.6 -36.9 -8.1 59 86 A S T < S+ 0 0 111 -3,-1.5 2,-0.3 -4,-0.5 -1,-0.2 0.257 119.2 56.6-112.6 9.1 37.1 -38.2 -10.7 60 87 A D X - 0 0 64 -3,-0.7 3,-1.6 -4,-0.3 4,-0.4 -0.811 60.0-170.9-143.2 97.4 39.8 -39.5 -8.3 61 88 A K T 3 S+ 0 0 183 -2,-0.3 4,-0.2 1,-0.3 -4,-0.1 0.579 86.4 51.7 -70.4 -8.8 38.5 -42.0 -5.8 62 89 A H T 3 S+ 0 0 129 1,-0.1 3,-0.4 2,-0.1 4,-0.3 0.498 85.4 89.7-101.1 -4.1 41.8 -42.0 -3.9 63 90 A L S X S+ 0 0 5 -3,-1.6 3,-1.8 1,-0.2 29,-0.5 0.904 80.0 52.6 -65.8 -46.4 42.1 -38.3 -3.5 64 91 A L T 3 S+ 0 0 36 -4,-0.4 29,-2.6 1,-0.3 30,-0.4 0.811 111.7 47.7 -67.0 -25.3 40.3 -37.7 -0.2 65 92 A N T 3 S+ 0 0 131 -3,-0.4 -1,-0.3 27,-0.2 2,-0.2 0.396 82.1 126.9 -94.3 5.9 42.3 -40.3 1.6 66 93 A Q < - 0 0 89 -3,-1.8 26,-1.5 -4,-0.3 2,-0.2 -0.454 61.8-122.8 -63.2 125.6 45.6 -38.9 0.2 67 94 A R E -F 91 0C 196 24,-0.2 2,-0.4 -2,-0.2 24,-0.2 -0.497 23.2-165.5 -68.7 138.1 48.1 -38.2 3.1 68 95 A V E -F 90 0C 25 22,-2.4 22,-2.1 -2,-0.2 2,-0.3 -0.993 21.0-125.7-125.3 127.6 49.6 -34.7 3.4 69 96 A E E -F 89 0C 114 -2,-0.4 2,-0.6 20,-0.2 20,-0.2 -0.553 16.8-151.4 -74.5 132.5 52.6 -34.2 5.7 70 97 A I - 0 0 0 18,-2.5 17,-2.5 15,-0.4 18,-0.3 -0.935 18.7-176.3-106.3 117.5 52.2 -31.6 8.4 71 98 A K >> - 0 0 96 -2,-0.6 3,-1.8 15,-0.2 4,-0.5 -0.783 39.5-113.8-112.6 156.1 55.5 -29.9 9.3 72 99 A K G >4 S+ 0 0 166 -2,-0.3 3,-1.6 1,-0.3 -1,-0.1 0.895 117.3 60.3 -55.1 -38.4 56.2 -27.4 12.0 73 100 A S G 34 S+ 0 0 109 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.672 94.7 64.2 -63.2 -18.8 57.1 -24.9 9.2 74 101 A D G <4 S+ 0 0 42 -3,-1.8 -1,-0.3 8,-0.1 -2,-0.2 0.677 78.4 106.3 -77.8 -19.5 53.5 -25.2 7.8 75 102 A L << + 0 0 53 -3,-1.6 2,-0.1 -4,-0.5 4,-0.1 -0.410 45.7 173.5 -68.1 136.1 52.0 -23.7 10.9 76 103 A V - 0 0 36 -2,-0.1 3,-0.2 2,-0.1 -1,-0.1 -0.131 54.2 -51.0-114.7-146.1 50.6 -20.2 10.6 77 104 A N S S+ 0 0 101 1,-0.2 2,-0.2 -2,-0.1 -2,-0.1 0.540 124.8 23.4 -75.7 -11.0 48.7 -17.9 12.9 78 105 A Y + 0 0 116 1,-0.0 27,-2.5 25,-0.0 28,-0.7 -0.784 58.8 149.9-162.5 111.0 45.9 -20.4 13.7 79 106 A N > + 0 0 15 -2,-0.2 4,-2.4 25,-0.2 5,-0.2 -0.371 5.9 159.1-144.5 53.0 46.2 -24.1 13.5 80 107 A P T 4 S+ 0 0 25 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.828 85.7 24.8 -60.8 -32.5 43.9 -25.7 16.1 81 108 A I T >4 S+ 0 0 31 2,-0.1 3,-1.5 -3,-0.1 4,-0.3 0.865 120.9 52.9 -95.0 -47.3 43.7 -29.0 14.3 82 109 A A G >4 S+ 0 0 0 1,-0.3 3,-2.0 2,-0.2 4,-0.2 0.835 99.6 63.7 -62.0 -32.3 46.9 -29.1 12.3 83 110 A E G >< S+ 0 0 112 -4,-2.4 3,-0.7 1,-0.3 -1,-0.3 0.768 97.0 59.3 -62.4 -24.5 49.1 -28.4 15.3 84 111 A K G < S+ 0 0 149 -3,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.568 108.0 46.6 -76.0 -11.0 47.9 -31.7 16.8 85 112 A H G X S+ 0 0 70 -3,-2.0 3,-2.6 -4,-0.3 -15,-0.4 0.228 72.9 142.2-120.8 13.1 49.4 -33.5 13.7 86 113 A V T < S+ 0 0 38 -3,-0.7 -15,-0.2 1,-0.3 3,-0.1 -0.337 78.0 18.6 -61.0 137.7 52.8 -32.0 13.4 87 114 A N T 3 S+ 0 0 145 -17,-2.5 -1,-0.3 1,-0.3 2,-0.1 0.317 122.7 74.0 74.4 -1.7 55.3 -34.6 12.3 88 115 A G S < S- 0 0 33 -3,-2.6 -18,-2.5 -18,-0.3 -1,-0.3 -0.350 82.9-103.0-114.3-160.5 52.4 -36.7 11.2 89 116 A T E -F 69 0C 51 -20,-0.2 2,-0.3 -2,-0.1 -20,-0.2 -0.874 16.9-159.6-125.0 160.0 50.0 -36.6 8.2 90 117 A M E -F 68 0C 2 -22,-2.1 -22,-2.4 -2,-0.3 2,-0.1 -0.977 25.2-121.6-129.7 146.0 46.4 -35.5 7.6 91 118 A T E > -F 67 0C 22 -2,-0.3 4,-2.4 -24,-0.2 -24,-0.2 -0.426 28.0-109.0 -78.1 163.4 44.3 -36.7 4.7 92 119 A L H > S+ 0 0 1 -26,-1.5 4,-2.5 -29,-0.5 -27,-0.2 0.898 122.9 53.1 -59.4 -37.6 42.8 -34.2 2.2 93 120 A A H > S+ 0 0 20 -29,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.928 108.4 49.2 -60.8 -45.6 39.4 -35.0 3.7 94 121 A E H > S+ 0 0 98 -30,-0.4 4,-2.4 1,-0.2 -2,-0.2 0.870 110.5 51.4 -62.6 -34.9 40.7 -34.3 7.2 95 122 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.902 109.1 50.0 -69.0 -40.9 42.2 -31.0 5.9 96 123 A G H X S+ 0 0 1 -4,-2.5 4,-2.4 2,-0.2 5,-0.3 0.945 112.7 47.6 -58.2 -47.7 38.8 -30.1 4.4 97 124 A A H X S+ 0 0 22 -4,-2.6 4,-3.0 1,-0.2 5,-0.4 0.912 113.7 46.7 -59.8 -44.9 37.1 -30.8 7.7 98 125 A A H X S+ 0 0 4 -4,-2.4 6,-2.0 1,-0.2 4,-1.7 0.914 112.2 50.1 -66.6 -42.7 39.6 -28.9 9.7 99 126 A A H < S+ 0 0 0 -4,-2.6 4,-0.5 4,-0.3 -1,-0.2 0.915 121.2 34.3 -60.6 -43.9 39.5 -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 0.899 124.6 36.9 -82.1 -42.1 35.7 -25.7 7.5 101 128 A Q H < S+ 0 0 37 -4,-3.0 87,-2.2 -5,-0.3 88,-0.3 0.727 135.1 19.6 -90.6 -20.9 34.8 -26.8 11.0 102 129 A Y S < S- 0 0 91 -4,-1.7 -3,-0.2 -5,-0.4 -1,-0.2 0.343 96.8-122.5-124.0 -2.2 37.6 -25.2 12.9 103 130 A S - 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