==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 19-AUG-09 3IQA . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR L.W.TREMBLAY,J.S.BLANCHARD . 265 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10932.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 68.3 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 . 35 13.2 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 . 39 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 32.1 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 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 43 A D > 0 0 131 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 131.1 -31.8 9.6 -8.4 2 44 A L H > + 0 0 48 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.916 360.0 50.2 -67.2 -46.2 -29.9 7.4 -5.9 3 45 A A H > S+ 0 0 44 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.882 110.0 52.0 -60.0 -40.8 -31.1 4.0 -7.4 4 46 A D H > S+ 0 0 99 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.851 109.7 49.5 -62.8 -39.1 -30.1 5.2 -10.9 5 47 A R H X S+ 0 0 134 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.903 109.4 50.6 -66.7 -45.4 -26.6 6.1 -9.6 6 48 A F H X S+ 0 0 3 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.908 109.9 51.0 -59.2 -42.1 -26.2 2.7 -7.9 7 49 A A H X S+ 0 0 22 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.853 107.5 53.6 -63.6 -35.8 -27.1 1.0 -11.1 8 50 A E H X S+ 0 0 60 -4,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.914 107.1 51.3 -61.6 -47.4 -24.6 3.1 -13.1 9 51 A L H X S+ 0 0 7 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.887 106.4 55.3 -57.3 -41.2 -21.9 2.0 -10.6 10 52 A E H X>S+ 0 0 17 -4,-1.9 5,-2.2 1,-0.2 4,-0.5 0.874 110.4 44.5 -60.3 -41.0 -22.9 -1.7 -11.2 11 53 A R H ><5S+ 0 0 178 -4,-1.7 3,-0.6 3,-0.2 -2,-0.2 0.901 111.1 54.6 -68.9 -39.9 -22.4 -1.3 -15.0 12 54 A R H 3<5S+ 0 0 142 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.877 121.9 28.2 -59.6 -41.2 -19.1 0.6 -14.5 13 55 A Y H 3<5S- 0 0 16 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.310 101.8-123.1-104.9 6.9 -17.6 -2.2 -12.3 14 56 A D T <<5S+ 0 0 102 -3,-0.6 227,-0.3 -4,-0.5 2,-0.3 0.965 72.3 131.1 43.5 58.1 -19.6 -5.2 -13.8 15 57 A A < - 0 0 16 -5,-2.2 2,-0.5 -6,-0.1 224,-0.2 -0.823 65.7-122.1-134.2 166.1 -20.7 -5.8 -10.3 16 58 A R E -A 238 0A 61 222,-2.7 222,-1.5 -2,-0.3 2,-0.4 -0.982 35.0-161.8-110.6 129.7 -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 -0.932 12.3-171.0-121.0 132.6 -24.1 -3.8 -5.3 18 60 A G E +A 236 0A 0 218,-3.1 218,-2.6 -2,-0.4 2,-0.4 -0.983 9.0 178.5-122.5 133.6 -26.0 -3.8 -2.0 19 61 A V E +AB 235 32A 0 13,-2.7 13,-2.3 -2,-0.4 2,-0.3 -0.998 4.7 174.6-135.2 133.4 -26.5 -0.8 0.2 20 62 A Y E +AB 234 31A 20 214,-2.2 214,-2.3 -2,-0.4 11,-0.2 -0.943 8.9 170.2-141.8 127.5 -28.4 -0.2 3.5 21 63 A V E - B 0 30A 0 9,-2.6 9,-2.2 -2,-0.3 212,-0.2 -0.979 35.0-128.7-124.2 115.6 -28.6 2.8 5.8 22 64 A P - 0 0 5 0, 0.0 210,-0.2 0, 0.0 5,-0.1 -0.270 30.6 -97.4 -62.2 149.3 -31.3 2.4 8.5 23 65 A A - 0 0 59 6,-0.1 5,-0.2 1,-0.1 2,-0.2 -0.325 44.0-176.1 -62.3 145.7 -33.9 5.2 9.0 24 66 A T - 0 0 51 3,-2.1 -1,-0.1 -2,-0.0 5,-0.1 -0.411 48.1 -58.2-120.3-158.4 -33.3 7.7 11.7 25 67 A G S S+ 0 0 80 1,-0.2 -2,-0.0 -2,-0.2 3,-0.0 0.958 130.1 1.2 -46.3 -62.2 -35.2 10.7 13.2 26 68 A T S S+ 0 0 140 2,-0.1 2,-0.4 -3,-0.0 -1,-0.2 0.378 115.4 82.8-121.0 -1.1 -35.5 12.6 9.9 27 69 A T - 0 0 32 -5,-0.1 -3,-2.1 3,-0.0 2,-0.1 -0.917 69.0-132.6-110.3 134.6 -33.9 10.5 7.2 28 70 A A - 0 0 82 -2,-0.4 2,-0.1 -5,-0.2 -2,-0.1 -0.405 40.1 -85.6 -71.7 156.3 -35.6 7.6 5.5 29 71 A A - 0 0 36 -2,-0.1 2,-0.5 -6,-0.1 -1,-0.1 -0.394 37.5-138.7 -57.9 135.7 -33.8 4.3 5.1 30 72 A I E +B 21 0A 14 -9,-2.2 -9,-2.6 -2,-0.1 2,-0.4 -0.922 31.4 173.6 -96.6 126.8 -31.5 4.1 2.1 31 73 A E E +B 20 0A 123 -2,-0.5 2,-0.3 -11,-0.2 -11,-0.2 -0.985 20.3 164.2-143.1 129.8 -31.8 0.7 0.4 32 74 A Y E S-B 19 0A 29 -13,-2.3 -13,-2.7 -2,-0.4 -2,-0.0 -0.939 88.7 -24.9-141.3 117.1 -30.4 -0.9 -2.8 33 75 A R S > S+ 0 0 97 -2,-0.3 3,-1.8 -15,-0.2 125,-0.1 0.799 91.2 155.1 49.3 30.5 -30.6 -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 0.639 64.1 46.3 -68.6 -17.7 -30.6 -4.5 0.6 35 77 A D T 3 S+ 0 0 111 122,-0.2 -1,-0.3 123,-0.1 2,-0.3 0.271 87.9 108.2-107.3 8.3 -32.3 -7.8 1.1 36 78 A E S < S- 0 0 63 -3,-1.8 2,-0.2 1,-0.1 122,-0.2 -0.628 76.8-109.7 -79.6 144.0 -30.2 -9.8 -1.4 37 79 A R + 0 0 66 -2,-0.3 2,-0.3 119,-0.1 119,-0.2 -0.564 39.6 175.0 -74.0 134.5 -27.7 -12.2 0.1 38 80 A F E -E 155 0B 3 117,-2.7 117,-2.6 -2,-0.2 200,-0.0 -0.974 40.5 -92.8-130.5 147.4 -24.0 -11.3 -0.1 39 81 A A E -E 154 0B 6 -2,-0.3 115,-0.3 115,-0.2 198,-0.1 -0.340 26.2-138.3 -53.0 134.5 -21.1 -13.3 1.4 40 82 A F > + 0 0 0 113,-2.5 3,-1.6 95,-0.2 -1,-0.1 0.907 35.4 172.2 -49.9 -49.6 -20.1 -12.0 4.9 41 83 A C G > S- 0 0 0 112,-0.5 3,-1.2 102,-0.4 -1,-0.1 -0.347 72.3 -23.9 46.6-145.1 -16.4 -12.3 4.1 42 84 A S G > S+ 0 0 13 1,-0.2 3,-1.6 169,-0.2 -1,-0.2 0.496 119.6 91.0 -72.3 -2.5 -14.5 -10.8 7.1 43 85 A T G X S+ 0 0 0 -3,-1.6 3,-1.4 1,-0.3 -1,-0.2 0.781 73.7 71.3 -63.1 -23.6 -17.4 -8.5 8.2 44 86 A F G <> S+ 0 0 0 -3,-1.2 4,-1.6 1,-0.3 -1,-0.3 0.704 80.0 76.6 -63.4 -20.5 -18.6 -11.4 10.5 45 87 A K H <> S+ 0 0 1 -3,-1.6 4,-2.0 2,-0.2 -1,-0.3 0.719 85.6 61.4 -66.6 -24.0 -15.5 -10.6 12.7 46 88 A A H <> S+ 0 0 0 -3,-1.4 4,-1.6 -4,-0.2 -1,-0.2 0.988 111.6 35.3 -65.3 -61.6 -17.3 -7.5 14.1 47 89 A P H > S+ 0 0 1 0, 0.0 4,-2.2 0, 0.0 -2,-0.2 0.701 113.6 62.4 -62.6 -21.6 -20.2 -9.5 15.6 48 90 A L H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.948 104.6 45.2 -65.8 -49.5 -17.8 -12.4 16.4 49 91 A V H X S+ 0 0 0 -4,-2.0 4,-2.9 1,-0.2 5,-0.2 0.881 112.9 52.1 -60.8 -38.4 -15.8 -10.1 18.8 50 92 A A H X S+ 0 0 0 -4,-1.6 4,-3.0 2,-0.2 -1,-0.2 0.914 109.0 50.2 -62.5 -44.3 -19.1 -8.9 20.3 51 93 A A H X S+ 0 0 2 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.917 112.8 46.0 -58.0 -47.5 -20.2 -12.5 20.8 52 94 A V H X S+ 0 0 1 -4,-2.5 4,-0.9 2,-0.2 -2,-0.2 0.929 114.5 47.9 -63.7 -48.0 -16.9 -13.3 22.6 53 95 A L H >< S+ 0 0 8 -4,-2.9 3,-0.8 1,-0.2 -2,-0.2 0.941 113.9 47.3 -53.4 -52.0 -17.1 -10.1 24.7 54 96 A H H 3< S+ 0 0 96 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.866 108.8 54.8 -59.4 -39.2 -20.7 -10.8 25.7 55 97 A Q H 3< S+ 0 0 123 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.665 110.2 41.9 -72.7 -19.0 -20.1 -14.5 26.6 56 98 A N S << S- 0 0 36 -4,-0.9 2,-0.1 -3,-0.8 5,-0.0 -0.815 87.7 -90.4-130.6 160.2 -17.2 -13.8 29.1 57 99 A P > - 0 0 93 0, 0.0 3,-2.1 0, 0.0 4,-0.3 -0.409 49.0-109.9 -60.5 150.9 -16.0 -11.6 32.0 58 100 A L G > S+ 0 0 65 1,-0.3 3,-1.6 2,-0.2 4,-0.1 0.805 115.7 64.3 -56.6 -32.2 -14.0 -8.7 30.7 59 101 A T G > S+ 0 0 103 1,-0.3 3,-1.3 2,-0.2 -1,-0.3 0.479 77.2 84.3 -78.1 0.3 -10.7 -10.2 32.1 60 102 A H G X S+ 0 0 32 -3,-2.1 3,-1.8 1,-0.2 29,-0.5 0.730 75.2 76.2 -62.7 -24.3 -11.0 -13.2 29.7 61 103 A L G < S+ 0 0 20 -3,-1.6 29,-2.5 -4,-0.3 30,-0.4 0.694 90.2 55.1 -57.7 -20.6 -9.3 -10.7 27.4 62 104 A D G < S+ 0 0 114 -3,-1.3 2,-0.3 27,-0.2 -1,-0.3 0.412 79.7 114.5 -97.8 -2.5 -6.1 -11.5 29.3 63 105 A K < - 0 0 114 -3,-1.8 26,-1.9 -4,-0.1 2,-0.3 -0.565 66.7-128.2 -70.5 128.3 -6.3 -15.2 28.7 64 106 A L E -F 88 0C 96 -2,-0.3 2,-0.5 24,-0.2 24,-0.3 -0.625 19.4-160.3 -81.8 132.9 -3.4 -16.5 26.6 65 107 A I E -F 87 0C 25 22,-2.5 22,-2.5 -2,-0.3 2,-0.3 -0.954 5.5-156.8-112.3 128.5 -4.3 -18.6 23.6 66 108 A T + 0 0 110 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.821 20.1 158.3-106.6 150.8 -1.6 -20.9 22.0 67 109 A Y - 0 0 11 16,-0.4 2,-0.2 -2,-0.3 19,-0.1 -0.946 17.0-150.0-159.6 168.6 -1.6 -22.2 18.4 68 110 A T > - 0 0 82 -2,-0.3 3,-1.4 18,-0.0 4,-0.3 -0.514 41.2 -59.5-135.1-161.1 0.9 -23.5 15.8 69 111 A S G > S+ 0 0 102 1,-0.3 3,-1.6 2,-0.2 14,-0.0 0.891 123.4 52.8 -55.4 -49.4 1.9 -24.0 12.1 70 112 A D G 3 S+ 0 0 116 1,-0.3 -1,-0.3 3,-0.0 0, 0.0 0.522 98.6 67.8 -72.3 -3.3 -1.1 -25.9 11.0 71 113 A D G < S+ 0 0 40 -3,-1.4 2,-0.9 1,-0.1 -1,-0.3 0.542 80.2 84.1 -88.3 -12.0 -3.4 -23.1 12.4 72 114 A I < + 0 0 61 -3,-1.6 -1,-0.1 -4,-0.3 3,-0.1 -0.803 45.3 134.9 -98.5 98.2 -2.2 -20.6 9.8 73 115 A R + 0 0 118 -2,-0.9 2,-0.3 2,-0.1 -1,-0.2 0.204 63.6 29.5-129.5 5.2 -4.4 -21.3 6.8 74 116 A S S S- 0 0 28 -3,-0.1 29,-0.2 66,-0.1 2,-0.1 -0.938 106.1 -47.5-158.3 172.1 -5.4 -17.8 5.7 75 117 A I + 0 0 144 -2,-0.3 27,-2.9 27,-0.1 28,-0.2 -0.331 61.1 160.4 -54.1 117.2 -4.3 -14.1 5.6 76 118 A S > + 0 0 9 25,-0.3 4,-1.8 26,-0.2 5,-0.3 -0.539 14.0 172.2-146.8 72.1 -3.0 -13.5 9.1 77 119 A P T 4 S+ 0 0 47 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.785 85.5 31.0 -61.6 -30.0 -0.7 -10.4 9.3 78 120 A V T >> S+ 0 0 23 2,-0.1 3,-1.4 17,-0.1 4,-0.6 0.916 115.0 53.9 -91.5 -54.1 -0.6 -10.5 13.1 79 121 A A T 34 S+ 0 0 0 1,-0.3 3,-0.4 2,-0.2 4,-0.3 0.724 103.4 58.9 -59.0 -25.1 -1.0 -14.2 14.1 80 122 A Q T >< S+ 0 0 104 -4,-1.8 3,-0.5 1,-0.2 -1,-0.3 0.845 104.5 51.5 -70.8 -32.9 1.9 -15.2 11.9 81 123 A Q T <4 S+ 0 0 131 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.2 0.597 116.5 40.3 -73.2 -14.0 4.2 -12.8 13.9 82 124 A H T 3X S+ 0 0 53 -4,-0.6 4,-2.8 -3,-0.4 3,-0.3 0.210 74.4 109.6-125.3 11.9 3.1 -14.4 17.2 83 125 A V T <4 S+ 0 0 39 -3,-0.5 -16,-0.4 -4,-0.3 -1,-0.1 0.861 81.9 52.6 -60.0 -36.0 2.9 -18.1 16.6 84 126 A Q T 4 S+ 0 0 195 -4,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.862 121.7 28.5 -66.8 -35.8 6.0 -18.7 18.8 85 127 A T T 4 S- 0 0 98 -3,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.708 102.2-126.7-101.3 -25.6 4.6 -16.8 21.8 86 128 A G < - 0 0 4 -4,-2.8 2,-0.4 -7,-0.1 -20,-0.2 -0.298 18.8-106.9 93.9 171.6 0.8 -17.1 21.6 87 129 A M E -F 65 0C 1 -22,-2.5 -22,-2.5 -2,-0.1 2,-0.0 -0.999 20.0-123.3-140.6 138.1 -1.8 -14.3 21.7 88 130 A T E > -F 64 0C 33 -2,-0.4 4,-2.2 -24,-0.3 -24,-0.2 -0.353 34.2-107.8 -69.5 159.5 -4.2 -13.2 24.4 89 131 A I H > S+ 0 0 0 -26,-1.9 4,-2.2 -29,-0.5 -28,-0.2 0.866 123.4 53.7 -53.1 -40.6 -8.0 -13.1 23.6 90 132 A G H > S+ 0 0 13 -29,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.895 108.1 48.8 -61.3 -44.1 -7.7 -9.2 23.6 91 133 A Q H > S+ 0 0 79 -30,-0.4 4,-2.3 2,-0.2 -2,-0.2 0.862 111.0 51.0 -61.0 -41.1 -4.8 -9.4 21.1 92 134 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.871 110.4 48.2 -64.8 -41.2 -6.9 -11.8 18.9 93 135 A C H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 5,-0.3 0.915 112.0 50.1 -62.4 -46.5 -9.9 -9.4 18.9 94 136 A D H X S+ 0 0 34 -4,-2.3 4,-2.9 1,-0.2 5,-0.4 0.932 114.7 43.8 -57.2 -48.4 -7.6 -6.5 18.1 95 137 A A H X S+ 0 0 1 -4,-2.3 6,-2.1 2,-0.2 4,-1.5 0.864 110.5 54.2 -67.7 -41.5 -6.1 -8.4 15.1 96 138 A A H < S+ 0 0 0 -4,-2.3 -1,-0.2 4,-0.3 -2,-0.2 0.901 120.9 31.1 -60.4 -43.2 -9.4 -9.8 13.8 97 139 A I H < S+ 0 0 0 -4,-2.1 112,-0.3 -5,-0.1 -2,-0.2 0.950 126.1 37.2 -79.0 -53.4 -10.9 -6.3 13.6 98 140 A R H < S+ 0 0 37 -4,-2.9 91,-1.9 -5,-0.3 92,-0.4 0.787 135.0 19.6 -81.2 -29.9 -8.0 -4.0 12.8 99 141 A Y S < S- 0 0 93 -4,-1.5 -1,-0.2 -5,-0.4 -3,-0.2 0.405 97.7-124.4-114.9 -2.3 -6.0 -6.2 10.5 100 142 A S - 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