==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 04-JUN-10 3NC8 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR L.W.TREMBLAY,J.S.BLANCHARD . 266 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10776.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 67.7 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 . 34 12.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 37 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 31.6 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 1 0 0 0 0 0 2 2 3 0 0 1 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 2 1 0 1 0 0 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 43 A D > 0 0 132 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 132.3 -31.7 9.7 -8.4 2 44 A L H > + 0 0 46 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.899 360.0 48.5 -61.4 -49.5 -29.9 7.4 -5.9 3 45 A A H > S+ 0 0 44 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.874 111.5 52.6 -59.4 -38.0 -31.0 4.0 -7.3 4 46 A D H > S+ 0 0 98 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.901 109.1 49.4 -64.5 -39.6 -30.0 5.2 -10.8 5 47 A R H X S+ 0 0 134 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.914 111.0 48.9 -64.8 -44.9 -26.5 6.2 -9.4 6 48 A F H X S+ 0 0 2 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.909 110.5 51.0 -62.1 -40.7 -26.1 2.8 -7.8 7 49 A A H X S+ 0 0 22 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.901 107.0 54.5 -62.9 -37.9 -27.1 1.0 -11.0 8 50 A E H X S+ 0 0 56 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.907 107.3 51.1 -59.7 -42.2 -24.6 3.1 -12.9 9 51 A L H X S+ 0 0 5 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.907 105.4 55.4 -63.0 -41.8 -21.9 1.9 -10.5 10 52 A E H X>S+ 0 0 19 -4,-2.2 5,-2.2 1,-0.2 4,-0.5 0.919 110.9 45.0 -55.9 -43.9 -22.9 -1.7 -11.1 11 53 A R H ><5S+ 0 0 177 -4,-2.0 3,-0.8 3,-0.2 -2,-0.2 0.927 111.3 53.3 -66.5 -41.1 -22.4 -1.2 -14.8 12 54 A R H 3<5S+ 0 0 142 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.863 121.6 29.5 -60.4 -38.5 -19.1 0.6 -14.4 13 55 A Y H 3<5S- 0 0 21 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.244 103.1-121.7-108.4 8.2 -17.6 -2.2 -12.2 14 56 A D T <<5S+ 0 0 100 -3,-0.8 227,-0.4 -4,-0.5 2,-0.3 0.932 72.6 131.8 45.0 55.2 -19.5 -5.2 -13.7 15 57 A A < - 0 0 17 -5,-2.2 2,-0.5 -6,-0.2 224,-0.2 -0.765 66.6-123.2-132.5 165.8 -20.7 -5.8 -10.2 16 58 A R E -A 238 0A 60 222,-2.6 222,-1.9 -2,-0.3 2,-0.4 -0.986 35.9-164.7-110.2 127.1 -23.7 -6.4 -8.0 17 59 A L E -A 237 0A 0 -2,-0.5 2,-0.4 220,-0.2 220,-0.2 -0.931 10.8-171.0-119.6 136.3 -23.9 -3.7 -5.3 18 60 A G E +A 236 0A 0 218,-3.0 218,-2.9 -2,-0.4 2,-0.4 -0.993 8.0 178.8-127.7 137.9 -25.9 -3.8 -2.1 19 61 A V E +AB 235 32A 0 13,-2.6 13,-2.3 -2,-0.4 2,-0.3 -0.999 5.3 174.9-139.0 134.5 -26.4 -0.8 0.2 20 62 A Y E +AB 234 31A 21 214,-2.2 214,-2.6 -2,-0.4 11,-0.2 -0.974 8.7 171.4-142.5 132.0 -28.3 -0.2 3.4 21 63 A V E - B 0 30A 1 9,-2.5 9,-2.1 -2,-0.3 212,-0.2 -0.964 35.7-126.7-128.6 114.7 -28.6 2.7 5.8 22 64 A P - 0 0 5 0, 0.0 210,-0.2 0, 0.0 5,-0.1 -0.235 32.9 -94.7 -59.0 150.3 -31.2 2.4 8.5 23 65 A A - 0 0 57 6,-0.1 5,-0.2 208,-0.1 2,-0.2 -0.307 46.9-174.5 -60.4 147.3 -33.8 5.1 8.9 24 66 A T - 0 0 44 3,-2.2 3,-0.1 -3,-0.1 -1,-0.1 -0.619 46.4 -61.2-125.7-170.4 -33.1 7.8 11.5 25 67 A G S S+ 0 0 83 1,-0.2 -2,-0.1 -2,-0.2 3,-0.0 0.886 130.8 4.0 -35.2 -60.2 -34.9 10.7 13.0 26 68 A T S S+ 0 0 136 2,-0.1 2,-0.4 -3,-0.0 -1,-0.2 0.257 115.9 80.7-125.0 8.4 -35.2 12.6 9.8 27 69 A T - 0 0 33 -3,-0.1 -3,-2.2 -5,-0.1 2,-0.1 -0.967 67.8-133.0-120.1 140.5 -33.8 10.3 7.1 28 70 A A - 0 0 81 -2,-0.4 -2,-0.1 -5,-0.2 -3,-0.0 -0.460 44.7 -83.7 -73.8 155.2 -35.6 7.4 5.4 29 71 A A - 0 0 35 -2,-0.1 2,-0.5 -6,-0.1 -1,-0.1 -0.337 38.3-137.5 -53.8 138.6 -33.7 4.2 5.0 30 72 A I E +B 21 0A 13 -9,-2.1 -9,-2.5 -3,-0.1 2,-0.4 -0.934 33.2 173.0 -97.9 126.5 -31.4 4.0 2.0 31 73 A E E +B 20 0A 123 -2,-0.5 2,-0.3 -11,-0.2 -11,-0.2 -0.989 20.3 162.4-142.8 131.7 -31.8 0.7 0.4 32 74 A Y E S-B 19 0A 30 -13,-2.3 -13,-2.6 -2,-0.4 4,-0.1 -0.919 89.1 -22.2-146.4 118.6 -30.4 -0.9 -2.8 33 75 A R S > S+ 0 0 94 -2,-0.3 3,-1.5 -15,-0.2 125,-0.1 0.810 91.5 153.7 47.3 31.9 -30.5 -4.7 -3.2 34 76 A A T 3 + 0 0 5 1,-0.3 124,-2.6 -15,-0.2 125,-0.4 0.705 64.9 44.4 -68.9 -20.8 -30.6 -4.4 0.6 35 77 A D T 3 S+ 0 0 109 122,-0.2 -1,-0.3 121,-0.1 2,-0.2 0.337 89.2 105.6-106.9 8.0 -32.3 -7.8 1.1 36 78 A E S < S- 0 0 64 -3,-1.5 2,-0.3 1,-0.1 122,-0.2 -0.604 77.3-108.9 -81.1 147.8 -30.2 -9.7 -1.3 37 79 A R + 0 0 69 -2,-0.2 2,-0.3 119,-0.1 119,-0.2 -0.560 38.7 174.8 -78.2 138.1 -27.7 -12.1 0.2 38 80 A F E -E 155 0B 3 117,-2.5 117,-2.6 -2,-0.3 200,-0.1 -0.974 41.1 -91.8-133.6 150.3 -24.0 -11.3 -0.1 39 81 A A E -E 154 0B 5 -2,-0.3 115,-0.3 115,-0.2 198,-0.2 -0.372 26.8-140.7 -57.2 136.3 -21.0 -13.2 1.4 40 82 A F > + 0 0 0 113,-2.6 3,-1.8 95,-0.2 -1,-0.1 0.892 34.5 171.4 -54.8 -45.1 -20.1 -11.9 4.9 41 83 A C G > S- 0 0 0 112,-0.5 3,-1.4 102,-0.4 -1,-0.1 -0.317 72.7 -22.2 44.0-140.0 -16.4 -12.3 4.2 42 84 A S G > S+ 0 0 1 225,-2.2 3,-2.1 1,-0.3 4,-0.3 0.545 119.1 90.7 -76.4 -3.9 -14.6 -10.7 7.1 43 85 A T G X S+ 0 0 0 -3,-1.8 3,-1.2 1,-0.3 -1,-0.3 0.757 74.3 71.0 -61.3 -21.3 -17.4 -8.5 8.1 44 86 A F G <> S+ 0 0 2 -3,-1.4 4,-2.1 1,-0.2 -1,-0.3 0.711 79.5 78.1 -65.0 -19.1 -18.6 -11.2 10.4 45 87 A K H <> S+ 0 0 3 -3,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.751 84.7 60.7 -67.8 -25.3 -15.6 -10.5 12.7 46 88 A A H <> S+ 0 0 0 -3,-1.2 4,-2.0 -4,-0.3 -1,-0.2 0.982 111.9 36.1 -63.5 -57.1 -17.3 -7.4 14.2 47 89 A P H > S+ 0 0 1 0, 0.0 4,-2.6 0, 0.0 -2,-0.2 0.810 113.5 61.4 -67.1 -23.0 -20.2 -9.4 15.6 48 90 A L H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.947 105.7 45.2 -62.9 -49.3 -17.8 -12.3 16.4 49 91 A V H X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.916 112.1 52.9 -59.7 -41.4 -15.8 -10.0 18.7 50 92 A A H X S+ 0 0 0 -4,-2.0 4,-2.9 1,-0.2 -2,-0.2 0.915 108.6 50.6 -57.5 -43.9 -19.1 -8.8 20.2 51 93 A A H X S+ 0 0 2 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.923 112.0 45.7 -60.7 -47.8 -20.1 -12.4 20.8 52 94 A V H X S+ 0 0 1 -4,-2.4 4,-0.8 2,-0.2 -2,-0.2 0.913 114.6 48.1 -64.0 -41.8 -16.9 -13.3 22.5 53 95 A L H >< S+ 0 0 6 -4,-2.8 3,-0.8 1,-0.2 -2,-0.2 0.940 113.8 47.0 -60.3 -47.6 -17.0 -10.1 24.6 54 96 A H H 3< S+ 0 0 96 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.862 109.1 54.7 -63.4 -36.6 -20.6 -10.7 25.6 55 97 A Q H 3< S+ 0 0 122 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.661 110.6 42.8 -73.3 -17.0 -20.0 -14.3 26.5 56 98 A N S << S- 0 0 34 -3,-0.8 5,-0.1 -4,-0.8 0, 0.0 -0.877 88.2 -91.7-134.9 154.4 -17.2 -13.7 29.0 57 99 A P > - 0 0 93 0, 0.0 3,-2.0 0, 0.0 4,-0.3 -0.296 49.7-108.2 -56.3 152.5 -16.0 -11.5 31.9 58 100 A L G > S+ 0 0 66 1,-0.3 3,-2.0 2,-0.2 4,-0.1 0.851 116.8 63.8 -56.5 -35.0 -14.0 -8.6 30.6 59 101 A T G > S+ 0 0 101 1,-0.3 3,-1.9 2,-0.2 -1,-0.3 0.539 75.9 86.2 -75.6 -3.2 -10.7 -10.1 31.9 60 102 A H G X S+ 0 0 31 -3,-2.0 3,-1.9 1,-0.3 29,-0.5 0.771 74.4 77.1 -56.7 -23.1 -11.1 -13.1 29.6 61 103 A L G < S+ 0 0 22 -3,-2.0 29,-2.7 1,-0.3 30,-0.4 0.717 89.2 55.6 -55.7 -21.3 -9.3 -10.6 27.3 62 104 A D G < S+ 0 0 114 -3,-1.9 2,-0.3 27,-0.2 -1,-0.3 0.463 78.5 115.0 -98.7 -1.1 -6.2 -11.5 29.2 63 105 A K < - 0 0 113 -3,-1.9 26,-2.1 -4,-0.1 2,-0.4 -0.541 65.1-129.7 -71.3 127.3 -6.4 -15.3 28.6 64 106 A L E -F 88 0C 98 -2,-0.3 2,-0.5 24,-0.2 24,-0.3 -0.654 19.0-161.6 -81.2 128.0 -3.5 -16.6 26.5 65 107 A I E -F 87 0C 30 22,-3.0 22,-2.7 -2,-0.4 2,-0.3 -0.928 4.8-158.6-108.9 128.7 -4.4 -18.7 23.4 66 108 A T + 0 0 107 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.789 15.8 169.5-106.1 154.5 -1.7 -20.9 21.9 67 109 A Y - 0 0 16 16,-0.4 2,-0.2 -2,-0.3 19,-0.1 -0.956 18.1-130.9-159.0 168.5 -1.7 -22.3 18.4 68 110 A T > - 0 0 79 -2,-0.3 3,-1.6 16,-0.0 4,-0.4 -0.502 36.5 -84.2-124.5-179.1 0.5 -24.0 15.9 69 111 A S G > S+ 0 0 104 1,-0.3 3,-1.5 2,-0.2 14,-0.0 0.876 121.7 57.5 -54.5 -42.1 1.8 -24.0 12.3 70 112 A D G 3 S+ 0 0 107 1,-0.3 -1,-0.3 3,-0.0 0, 0.0 0.543 95.1 67.5 -74.0 -3.2 -1.2 -25.9 11.0 71 113 A D G < S+ 0 0 40 -3,-1.6 2,-1.1 1,-0.1 -1,-0.3 0.608 78.0 86.4 -87.5 -14.7 -3.5 -23.2 12.3 72 114 A I < + 0 0 61 -3,-1.5 -1,-0.1 -4,-0.4 3,-0.1 -0.741 46.3 137.1 -90.8 98.6 -2.2 -20.6 9.8 73 115 A R + 0 0 123 -2,-1.1 2,-0.3 67,-0.1 -1,-0.2 0.206 61.5 27.1-128.0 7.9 -4.5 -21.4 6.9 74 116 A S S S- 0 0 31 -3,-0.1 29,-0.2 66,-0.1 2,-0.1 -0.955 106.3 -47.7-164.5 167.3 -5.4 -17.8 5.7 75 117 A I + 0 0 94 -2,-0.3 27,-2.9 27,-0.1 28,-0.2 -0.324 61.4 161.5 -51.5 117.8 -4.2 -14.2 5.5 76 118 A S > + 0 0 7 25,-0.3 4,-2.2 26,-0.2 5,-0.2 -0.557 13.4 174.2-146.4 69.3 -3.1 -13.6 9.1 77 119 A P T 4 S+ 0 0 43 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.810 84.9 28.7 -59.0 -32.2 -0.8 -10.5 9.3 78 120 A V T >> S+ 0 0 21 2,-0.1 3,-1.4 3,-0.1 4,-1.1 0.903 116.2 54.1 -93.0 -51.4 -0.7 -10.6 13.1 79 121 A A T 34 S+ 0 0 0 1,-0.3 4,-0.4 2,-0.2 3,-0.3 0.811 105.2 57.2 -59.3 -30.3 -1.2 -14.2 14.1 80 122 A Q T 3< S+ 0 0 100 -4,-2.2 3,-0.3 1,-0.2 -1,-0.3 0.811 107.5 48.9 -62.8 -33.6 1.7 -15.2 11.8 81 123 A Q T <4 S+ 0 0 127 -3,-1.4 -2,-0.2 -4,-0.3 -1,-0.2 0.636 117.1 40.5 -79.5 -20.6 4.1 -12.8 13.8 82 124 A H S >X S+ 0 0 58 -4,-1.1 3,-2.1 -3,-0.3 4,-1.7 0.272 76.5 110.7-116.1 8.5 3.1 -14.1 17.2 83 125 A V T 34 S+ 0 0 41 -4,-0.4 -16,-0.4 -3,-0.3 -1,-0.1 0.795 75.5 58.6 -58.4 -30.6 2.8 -17.9 16.5 84 126 A Q T 34 S+ 0 0 189 1,-0.2 -1,-0.3 -4,-0.2 -2,-0.1 0.512 118.6 28.6 -77.2 -3.7 5.9 -18.6 18.7 85 127 A T T <4 S- 0 0 92 -3,-2.1 -2,-0.2 1,-0.1 -1,-0.2 0.556 102.1-120.8-128.4 -19.0 4.3 -17.0 21.8 86 128 A G < - 0 0 4 -4,-1.7 2,-0.3 -7,-0.1 -20,-0.2 -0.248 25.4-108.6 87.2 170.9 0.5 -17.3 21.6 87 129 A M E -F 65 0C 0 -22,-2.7 -22,-3.0 -2,-0.1 2,-0.1 -0.997 21.5-120.1-137.6 144.4 -1.9 -14.4 21.6 88 130 A T E > -F 64 0C 34 -2,-0.3 4,-2.7 -24,-0.3 -24,-0.2 -0.413 32.2-108.4 -74.0 161.4 -4.3 -13.2 24.3 89 131 A I H > S+ 0 0 0 -26,-2.1 4,-2.6 -29,-0.5 -28,-0.2 0.908 123.3 52.5 -54.2 -42.2 -8.1 -13.1 23.5 90 132 A G H > S+ 0 0 12 -29,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.909 108.9 48.6 -60.9 -43.9 -7.7 -9.3 23.5 91 133 A Q H > S+ 0 0 76 -30,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.876 110.9 51.6 -61.8 -40.8 -4.9 -9.5 21.0 92 134 A L H X S+ 0 0 0 -4,-2.7 4,-2.9 2,-0.2 -2,-0.2 0.925 110.0 48.1 -61.8 -44.5 -7.0 -11.8 18.8 93 135 A C H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 5,-0.3 0.935 112.4 49.6 -61.6 -45.1 -9.9 -9.4 18.9 94 136 A D H X S+ 0 0 33 -4,-2.4 4,-3.2 1,-0.2 5,-0.4 0.947 114.4 44.0 -56.2 -50.2 -7.6 -6.5 17.9 95 137 A A H X S+ 0 0 1 -4,-2.6 6,-1.9 1,-0.2 4,-1.9 0.896 111.9 53.5 -65.8 -41.7 -6.1 -8.5 15.0 96 138 A A H < S+ 0 0 0 -4,-2.9 4,-0.4 4,-0.2 -1,-0.2 0.924 120.5 31.6 -60.2 -44.0 -9.5 -9.8 13.8 97 139 A I H < S+ 0 0 0 -4,-2.4 112,-0.3 -5,-0.2 -2,-0.2 0.937 126.8 36.7 -80.1 -49.6 -11.0 -6.4 13.6 98 140 A R H < S+ 0 0 34 -4,-3.2 91,-2.0 -5,-0.3 92,-0.3 0.741 133.7 21.1 -83.8 -23.3 -8.0 -4.1 12.7 99 141 A Y S < S- 0 0 86 -4,-1.9 -1,-0.2 -5,-0.4 -3,-0.2 0.325 96.2-123.1-121.4 1.8 -6.1 -6.4 10.4 100 142 A S - 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