==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 07-JUN-10 3NDG . 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) . 10720.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 69.2 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 . 5 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 15.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 31.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.3 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 3 2 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 0 141 0, 0.0 4,-1.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 128.2 -32.0 9.5 -7.7 2 44 A L H > + 0 0 38 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.859 360.0 57.2 -54.5 -45.8 -29.7 7.3 -5.6 3 45 A A H > S+ 0 0 41 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.863 104.9 52.4 -61.6 -37.3 -30.8 4.0 -7.2 4 46 A D H > S+ 0 0 97 -3,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.907 110.3 48.7 -61.4 -43.2 -29.8 5.3 -10.7 5 47 A R H X S+ 0 0 134 -4,-1.5 4,-1.9 2,-0.2 -2,-0.2 0.930 111.7 48.3 -65.2 -43.5 -26.4 6.2 -9.3 6 48 A F H X S+ 0 0 2 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.914 111.1 51.0 -63.4 -42.1 -25.9 2.8 -7.7 7 49 A A H X S+ 0 0 22 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.887 107.0 54.2 -60.6 -39.5 -27.0 1.1 -11.0 8 50 A E H X S+ 0 0 61 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.910 107.6 50.5 -59.7 -41.3 -24.5 3.2 -12.9 9 51 A L H X S+ 0 0 5 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.908 106.1 55.7 -64.6 -41.0 -21.7 1.9 -10.5 10 52 A E H <>S+ 0 0 18 -4,-2.1 5,-2.4 1,-0.2 4,-0.5 0.913 110.9 44.0 -56.7 -45.0 -22.9 -1.7 -11.1 11 53 A R H ><5S+ 0 0 176 -4,-2.0 3,-0.7 3,-0.2 -2,-0.2 0.921 112.9 52.7 -65.0 -41.9 -22.4 -1.2 -14.9 12 54 A R H 3<5S+ 0 0 145 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.877 121.3 29.9 -60.9 -41.4 -19.0 0.6 -14.4 13 55 A Y T 3<5S- 0 0 21 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.314 103.6-122.1-103.6 8.7 -17.5 -2.1 -12.2 14 56 A D T < 5S+ 0 0 103 -3,-0.7 227,-0.3 -4,-0.5 2,-0.3 0.951 72.3 133.8 40.4 58.8 -19.4 -5.1 -13.8 15 57 A A < - 0 0 16 -5,-2.4 2,-0.5 -6,-0.2 224,-0.2 -0.781 65.6-126.9-131.1 164.6 -20.6 -5.7 -10.2 16 58 A R E -A 238 0A 59 222,-2.5 222,-1.9 -2,-0.3 2,-0.4 -0.987 35.7-165.2-110.3 131.5 -23.7 -6.4 -8.1 17 59 A L E -A 237 0A 0 -2,-0.5 2,-0.4 220,-0.2 220,-0.2 -0.963 11.2-170.0-124.4 134.3 -23.8 -3.8 -5.3 18 60 A G E +A 236 0A 0 218,-3.0 218,-2.8 -2,-0.4 2,-0.4 -0.990 9.6 177.7-125.1 136.3 -25.9 -3.8 -2.1 19 61 A V E +AB 235 32A 0 13,-2.7 13,-2.5 -2,-0.4 2,-0.3 -0.997 6.4 174.2-137.6 136.9 -26.3 -0.8 0.2 20 62 A Y E +AB 234 31A 21 214,-2.1 214,-2.5 -2,-0.4 11,-0.2 -0.963 9.0 174.4-143.4 134.1 -28.3 -0.2 3.4 21 63 A V E - B 0 30A 1 9,-2.2 9,-2.4 -2,-0.3 212,-0.2 -0.977 35.9-125.7-127.3 115.9 -28.4 2.7 5.8 22 64 A P - 0 0 5 0, 0.0 210,-0.2 0, 0.0 5,-0.1 -0.196 34.1 -91.2 -56.3 149.1 -31.1 2.3 8.6 23 65 A A - 0 0 57 6,-0.1 5,-0.2 1,-0.1 2,-0.2 -0.316 48.4-172.9 -55.5 147.0 -33.7 5.0 9.1 24 66 A T - 0 0 47 3,-2.3 -1,-0.1 -3,-0.1 207,-0.1 -0.492 46.8 -63.7-122.4-164.9 -32.8 7.8 11.6 25 67 A G S S+ 0 0 85 1,-0.2 -2,-0.1 -2,-0.2 3,-0.0 0.841 131.9 7.7 -50.2 -39.4 -34.6 10.7 13.2 26 68 A T S S+ 0 0 130 2,-0.1 2,-0.4 1,-0.1 -1,-0.2 0.385 117.0 74.3-131.9 -0.5 -35.0 12.5 9.9 27 69 A T - 0 0 33 -5,-0.1 -3,-2.3 3,-0.0 2,-0.1 -0.956 66.6-135.5-120.6 139.5 -33.9 10.1 7.1 28 70 A A - 0 0 81 -2,-0.4 -2,-0.1 -5,-0.2 -3,-0.0 -0.440 49.0 -75.6 -74.5 163.0 -35.7 7.1 5.7 29 71 A A - 0 0 29 -2,-0.1 2,-0.5 -6,-0.1 -1,-0.2 -0.308 40.1-136.9 -56.5 140.4 -33.6 3.9 5.1 30 72 A I E +B 21 0A 18 -9,-2.4 -9,-2.2 -3,-0.1 2,-0.4 -0.924 34.2 176.2 -96.0 127.4 -31.3 4.0 2.1 31 73 A E E +B 20 0A 115 -2,-0.5 2,-0.4 -11,-0.2 -11,-0.2 -0.975 22.4 163.3-144.2 127.5 -31.7 0.6 0.4 32 74 A Y E S-B 19 0A 30 -13,-2.5 -13,-2.7 -2,-0.4 4,-0.1 -0.948 89.4 -24.7-141.3 114.4 -30.3 -0.9 -2.8 33 75 A R S > S+ 0 0 94 -2,-0.4 3,-1.6 -15,-0.2 125,-0.1 0.806 91.6 153.8 50.7 29.9 -30.5 -4.7 -3.2 34 76 A A T 3 + 0 0 5 1,-0.3 124,-2.8 -15,-0.2 125,-0.4 0.672 65.0 45.4 -69.0 -19.2 -30.5 -4.5 0.7 35 77 A D T 3 S+ 0 0 108 122,-0.2 -1,-0.3 121,-0.1 2,-0.2 0.318 89.2 105.9-104.8 5.9 -32.3 -7.8 1.2 36 78 A E S < S- 0 0 65 -3,-1.6 2,-0.3 -4,-0.1 122,-0.2 -0.617 77.8-108.9 -79.0 146.9 -30.2 -9.8 -1.3 37 79 A R + 0 0 66 -2,-0.2 2,-0.3 119,-0.1 119,-0.2 -0.576 38.7 176.1 -78.2 135.7 -27.7 -12.2 0.1 38 80 A F E -E 155 0B 3 117,-2.5 117,-2.4 -2,-0.3 200,-0.0 -0.970 40.3 -92.1-129.3 148.6 -23.9 -11.3 -0.1 39 81 A A E -E 154 0B 6 -2,-0.3 115,-0.3 115,-0.2 198,-0.2 -0.338 26.9-139.4 -52.3 136.4 -21.0 -13.3 1.3 40 82 A F > + 0 0 0 113,-2.5 3,-1.8 95,-0.2 -1,-0.1 0.886 34.8 174.4 -54.5 -44.2 -19.9 -12.1 4.8 41 83 A C G > S- 0 0 0 102,-0.5 3,-1.1 112,-0.5 -1,-0.1 -0.330 71.0 -26.6 47.3-147.2 -16.2 -12.4 4.0 42 84 A S G > S+ 0 0 2 225,-2.9 3,-1.9 1,-0.2 -1,-0.2 0.513 118.5 94.2 -71.9 -6.4 -14.3 -11.0 6.9 43 85 A T G X S+ 0 0 0 -3,-1.8 3,-1.3 224,-0.3 -1,-0.2 0.754 70.5 72.9 -58.2 -23.7 -17.1 -8.6 8.0 44 86 A F G <> S+ 0 0 1 -3,-1.1 4,-2.0 1,-0.2 -1,-0.3 0.676 78.0 78.5 -61.2 -19.7 -18.3 -11.3 10.5 45 87 A K H <> S+ 0 0 2 -3,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.766 85.6 59.3 -67.9 -25.5 -15.3 -10.6 12.7 46 88 A A H <> S+ 0 0 0 -3,-1.3 4,-1.9 -4,-0.2 -1,-0.2 0.984 111.8 37.1 -66.9 -59.1 -17.0 -7.5 14.2 47 89 A P H > S+ 0 0 1 0, 0.0 4,-2.3 0, 0.0 -2,-0.2 0.823 113.5 60.6 -62.8 -26.1 -20.0 -9.3 15.6 48 90 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.933 104.8 47.0 -59.3 -50.4 -17.7 -12.2 16.5 49 91 A V H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 5,-0.2 0.916 111.2 52.6 -58.3 -41.1 -15.6 -10.0 18.8 50 92 A A H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 -2,-0.2 0.908 108.3 51.0 -60.6 -42.7 -18.9 -8.7 20.2 51 93 A A H X S+ 0 0 3 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.925 111.8 46.7 -58.9 -46.8 -20.0 -12.3 20.9 52 94 A V H X S+ 0 0 1 -4,-2.3 4,-0.9 2,-0.2 -2,-0.2 0.923 114.4 46.8 -65.1 -45.2 -16.7 -13.1 22.7 53 95 A L H >< S+ 0 0 5 -4,-2.8 3,-0.7 1,-0.2 -2,-0.2 0.936 114.0 48.3 -57.1 -50.7 -16.9 -9.9 24.8 54 96 A H H 3< S+ 0 0 94 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.883 109.5 53.5 -57.5 -39.6 -20.5 -10.5 25.7 55 97 A Q H 3< S+ 0 0 125 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.693 110.5 42.2 -70.6 -23.9 -19.9 -14.2 26.7 56 98 A N S << S- 0 0 33 -4,-0.9 5,-0.0 -3,-0.7 0, 0.0 -0.847 83.5-100.1-131.5 157.0 -17.1 -13.6 29.2 57 99 A P > - 0 0 91 0, 0.0 3,-1.1 0, 0.0 4,-0.2 -0.252 46.1-107.5 -66.1 167.1 -15.9 -11.3 32.0 58 100 A L G > S+ 0 0 62 1,-0.3 3,-1.8 2,-0.2 4,-0.2 0.790 115.4 69.2 -73.6 -28.1 -13.4 -8.7 31.0 59 101 A T G > S+ 0 0 109 1,-0.3 3,-1.4 2,-0.2 -1,-0.3 0.644 83.6 78.9 -62.7 -12.0 -10.5 -10.3 32.6 60 102 A H G X S+ 0 0 27 -3,-1.1 3,-2.0 1,-0.3 29,-0.5 0.795 75.8 71.9 -66.4 -30.7 -11.0 -12.9 29.8 61 103 A L G < S+ 0 0 21 -3,-1.8 29,-2.6 1,-0.3 30,-0.4 0.738 93.4 57.7 -53.3 -23.5 -9.2 -10.5 27.5 62 104 A D G < S+ 0 0 121 -3,-1.4 2,-0.3 -4,-0.2 -1,-0.3 0.502 76.6 115.9 -92.8 -2.3 -6.1 -11.5 29.4 63 105 A K < - 0 0 116 -3,-2.0 26,-1.7 -4,-0.1 2,-0.4 -0.517 65.3-129.9 -68.6 125.4 -6.2 -15.3 28.8 64 106 A L E -F 88 0C 98 -2,-0.3 2,-0.5 24,-0.2 24,-0.3 -0.640 20.4-161.7 -81.5 130.0 -3.3 -16.5 26.7 65 107 A I E -F 87 0C 30 22,-2.8 22,-2.7 -2,-0.4 2,-0.3 -0.945 4.1-156.4-111.8 129.1 -4.2 -18.6 23.6 66 108 A T + 0 0 104 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.772 16.6 168.8-105.5 152.8 -1.5 -20.8 22.0 67 109 A Y - 0 0 11 16,-0.4 2,-0.2 -2,-0.3 19,-0.1 -0.942 15.1-143.1-153.8 168.3 -1.5 -22.1 18.4 68 110 A T > - 0 0 84 -2,-0.3 3,-1.9 16,-0.0 4,-0.4 -0.614 40.1 -73.7-132.1-175.2 0.8 -23.8 15.9 69 111 A S G > S+ 0 0 105 1,-0.3 3,-1.6 -2,-0.2 14,-0.0 0.865 122.9 55.6 -51.0 -44.5 1.9 -24.0 12.2 70 112 A D G 3 S+ 0 0 112 1,-0.3 -1,-0.3 3,-0.0 3,-0.0 0.511 96.3 66.6 -77.2 -0.4 -1.2 -25.8 11.1 71 113 A D G < S+ 0 0 39 -3,-1.9 2,-1.0 1,-0.1 -1,-0.3 0.573 80.9 86.5 -87.8 -11.6 -3.5 -23.0 12.5 72 114 A I < + 0 0 63 -3,-1.6 -1,-0.1 -4,-0.4 3,-0.1 -0.753 45.3 132.1 -97.4 96.4 -2.2 -20.6 9.9 73 115 A R + 0 0 118 -2,-1.0 2,-0.3 67,-0.1 -1,-0.2 0.260 62.0 34.1-129.6 0.8 -4.4 -21.2 6.9 74 116 A S S S- 0 0 22 -3,-0.1 29,-0.2 66,-0.1 2,-0.2 -0.920 106.1 -52.2-155.6 170.6 -5.4 -17.7 5.8 75 117 A I + 0 0 79 -2,-0.3 27,-2.8 27,-0.1 28,-0.2 -0.380 62.2 162.4 -59.4 119.0 -4.2 -14.1 5.6 76 118 A S > + 0 0 10 25,-0.3 4,-1.8 26,-0.2 5,-0.2 -0.579 12.9 173.2-147.6 70.9 -3.0 -13.5 9.2 77 119 A P T 4 S+ 0 0 44 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.756 83.7 29.2 -60.1 -31.8 -0.6 -10.5 9.4 78 120 A V T >> S+ 0 0 19 2,-0.1 3,-1.1 3,-0.1 4,-0.8 0.878 113.7 57.7 -94.9 -50.1 -0.4 -10.5 13.2 79 121 A A G >4 S+ 0 0 0 1,-0.3 3,-0.5 2,-0.2 4,-0.5 0.808 102.0 58.7 -59.0 -31.3 -0.9 -14.1 14.2 80 122 A Q G >< S+ 0 0 106 -4,-1.8 3,-0.6 1,-0.2 -1,-0.3 0.886 104.5 51.6 -62.2 -37.7 2.1 -15.1 12.1 81 123 A Q G <4 S+ 0 0 126 -3,-1.1 -1,-0.2 -4,-0.3 -2,-0.2 0.658 115.6 39.5 -72.5 -20.2 4.3 -12.8 14.2 82 124 A H G XX S+ 0 0 54 -4,-0.8 4,-2.4 -3,-0.5 3,-1.5 0.286 74.9 112.1-117.3 8.9 3.3 -14.2 17.6 83 125 A V T <4 S+ 0 0 42 -3,-0.6 -16,-0.4 -4,-0.5 -1,-0.1 0.777 77.6 56.2 -57.2 -29.6 3.0 -17.9 16.9 84 126 A Q T 34 S+ 0 0 189 -4,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.725 120.7 27.4 -76.8 -21.1 6.1 -18.6 19.2 85 127 A T T <4 S- 0 0 98 -3,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.608 102.5-128.8-111.0 -17.1 4.5 -16.8 22.2 86 128 A G < - 0 0 3 -4,-2.4 2,-0.3 -7,-0.1 -20,-0.2 -0.306 22.7-103.7 84.2 178.0 0.7 -17.2 21.7 87 129 A M E -F 65 0C 0 -22,-2.7 -22,-2.8 -2,-0.1 2,-0.1 -0.998 21.8-119.1-143.5 142.4 -1.7 -14.3 21.8 88 130 A T E > -F 64 0C 34 -2,-0.3 4,-2.2 -24,-0.3 -24,-0.2 -0.357 33.3-108.9 -73.3 162.4 -4.2 -13.1 24.5 89 131 A I H > S+ 0 0 0 -26,-1.7 4,-2.6 -29,-0.5 -28,-0.2 0.878 123.1 54.2 -57.1 -40.4 -7.9 -13.0 23.7 90 132 A G H > S+ 0 0 13 -29,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.930 109.0 47.0 -58.4 -47.8 -7.6 -9.2 23.7 91 133 A Q H > S+ 0 0 76 -30,-0.4 4,-2.4 1,-0.2 -2,-0.2 0.849 111.7 52.2 -60.7 -36.4 -4.7 -9.3 21.2 92 134 A L H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.909 109.3 47.7 -70.5 -42.1 -6.8 -11.7 19.1 93 135 A C H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 5,-0.3 0.931 112.3 51.0 -59.2 -46.8 -9.8 -9.4 19.0 94 136 A D H X S+ 0 0 36 -4,-2.3 4,-3.1 1,-0.2 5,-0.4 0.937 114.5 42.7 -53.6 -51.2 -7.5 -6.5 18.1 95 137 A A H X S+ 0 0 1 -4,-2.4 6,-2.0 1,-0.2 4,-1.7 0.881 111.3 54.7 -66.8 -42.3 -5.9 -8.4 15.2 96 138 A A H < S+ 0 0 0 -4,-2.7 -1,-0.2 4,-0.3 -2,-0.2 0.889 120.8 30.1 -60.7 -44.2 -9.3 -9.8 14.0 97 139 A I H < S+ 0 0 0 -4,-2.2 112,-0.3 -5,-0.2 -2,-0.2 0.937 126.8 37.9 -78.5 -52.1 -10.8 -6.4 13.7 98 140 A R H < S+ 0 0 33 -4,-3.1 91,-2.0 -5,-0.3 92,-0.3 0.792 135.3 18.5 -81.5 -28.0 -7.8 -4.1 12.9 99 141 A Y S < S- 0 0 85 -4,-1.7 -1,-0.2 -5,-0.4 -3,-0.2 0.330 96.9-124.4-118.3 3.2 -5.8 -6.3 10.6 100 142 A S - 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