==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 28-MAY-10 3N8S . 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) . 10860.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 69.4 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 . 5 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 15.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 31.7 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 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 0 138 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 124.7 -31.8 9.7 -7.9 2 44 A L H > + 0 0 40 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.871 360.0 54.4 -64.5 -41.3 -29.7 7.3 -5.8 3 45 A A H > S+ 0 0 45 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.875 107.9 50.3 -64.0 -40.0 -31.0 4.1 -7.4 4 46 A D H > S+ 0 0 99 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.915 112.2 48.0 -61.1 -45.3 -29.9 5.3 -10.9 5 47 A R H X S+ 0 0 132 -4,-1.7 4,-1.7 2,-0.2 -2,-0.2 0.896 112.1 48.5 -63.0 -44.2 -26.5 6.2 -9.5 6 48 A F H X S+ 0 0 2 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.920 111.9 49.4 -62.8 -43.6 -26.1 2.8 -7.8 7 49 A A H X S+ 0 0 24 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.860 108.0 54.7 -62.9 -36.6 -27.2 1.0 -11.0 8 50 A E H X S+ 0 0 57 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.894 107.2 50.6 -59.8 -42.2 -24.6 3.1 -13.0 9 51 A L H X S+ 0 0 6 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.861 105.9 55.4 -67.5 -37.3 -21.9 1.9 -10.6 10 52 A E H <>S+ 0 0 16 -4,-1.8 5,-2.4 2,-0.2 4,-0.5 0.910 110.5 45.1 -59.6 -45.0 -22.9 -1.7 -11.1 11 53 A R H ><5S+ 0 0 177 -4,-1.8 3,-0.7 3,-0.2 -2,-0.2 0.911 112.2 52.9 -63.2 -43.8 -22.5 -1.3 -14.9 12 54 A R H 3<5S+ 0 0 140 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.859 121.8 29.0 -59.9 -41.2 -19.1 0.6 -14.4 13 55 A Y T 3<5S- 0 0 20 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.290 103.4-122.5-105.1 9.4 -17.6 -2.2 -12.2 14 56 A D T < 5S+ 0 0 100 -3,-0.7 227,-0.3 -4,-0.5 2,-0.3 0.946 71.7 133.0 41.1 58.2 -19.5 -5.1 -13.7 15 57 A A < - 0 0 16 -5,-2.4 2,-0.5 -6,-0.2 224,-0.2 -0.789 66.0-123.3-132.3 164.4 -20.7 -5.7 -10.2 16 58 A R E -A 238 0A 61 222,-2.5 222,-1.7 -2,-0.3 2,-0.4 -0.981 36.4-163.4-106.3 126.9 -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 -0.942 11.2-170.0-117.8 135.4 -24.0 -3.7 -5.3 18 60 A G E +A 236 0A 0 218,-3.3 218,-2.6 -2,-0.4 2,-0.4 -0.987 8.8 177.6-123.9 135.0 -26.0 -3.8 -2.1 19 61 A V E +AB 235 32A 0 13,-2.8 13,-2.4 -2,-0.4 2,-0.3 -0.999 5.7 173.1-137.4 134.1 -26.5 -0.8 0.2 20 62 A Y E +AB 234 31A 21 214,-2.0 214,-2.4 -2,-0.4 11,-0.2 -0.961 8.8 171.7-140.7 131.1 -28.4 -0.2 3.4 21 63 A V E - B 0 30A 0 9,-2.3 9,-2.3 -2,-0.3 212,-0.2 -0.975 36.0-127.8-126.2 116.0 -28.6 2.8 5.8 22 64 A P - 0 0 6 0, 0.0 210,-0.2 0, 0.0 5,-0.1 -0.259 32.5 -95.2 -60.2 150.2 -31.3 2.3 8.5 23 65 A A - 0 0 55 6,-0.1 5,-0.2 1,-0.1 2,-0.2 -0.199 42.2-171.1 -58.1 153.7 -33.9 5.1 8.9 24 66 A T - 0 0 52 3,-2.6 5,-0.1 207,-0.0 -1,-0.1 -0.558 46.4 -70.4-124.1-161.8 -33.3 7.8 11.5 25 67 A G S S+ 0 0 84 -2,-0.2 -2,-0.0 1,-0.2 3,-0.0 0.945 130.0 11.0 -55.5 -51.2 -35.5 10.6 12.9 26 68 A T S S+ 0 0 135 2,-0.1 2,-0.5 1,-0.0 -1,-0.2 0.485 116.4 75.1-115.7 -8.2 -35.4 12.7 9.7 27 69 A T S S- 0 0 29 -5,-0.1 -3,-2.6 3,-0.0 2,-0.1 -0.926 70.2-135.0-110.8 133.6 -33.8 10.4 7.1 28 70 A A - 0 0 84 -2,-0.5 -2,-0.1 -5,-0.2 -3,-0.1 -0.429 43.1 -83.8 -71.1 156.2 -35.6 7.6 5.4 29 71 A A - 0 0 31 -2,-0.1 2,-0.6 -5,-0.1 -1,-0.1 -0.339 38.3-137.6 -57.6 140.5 -33.8 4.3 5.0 30 72 A I E +B 21 0A 14 -9,-2.3 -9,-2.3 -3,-0.1 2,-0.4 -0.941 32.2 174.1-100.3 123.4 -31.5 4.1 2.0 31 73 A E E +B 20 0A 116 -2,-0.6 2,-0.3 -11,-0.2 -11,-0.2 -0.987 20.1 162.0-141.4 130.1 -31.8 0.7 0.3 32 74 A Y E S-B 19 0A 31 -13,-2.4 -13,-2.8 -2,-0.4 4,-0.1 -0.927 88.6 -23.8-144.6 116.4 -30.4 -0.9 -2.8 33 75 A R S > S+ 0 0 94 -2,-0.3 3,-1.8 -15,-0.2 125,-0.1 0.786 91.8 153.8 50.0 29.2 -30.5 -4.7 -3.2 34 76 A A T 3 + 0 0 5 1,-0.3 124,-2.7 -15,-0.2 125,-0.4 0.664 64.3 45.3 -68.4 -18.8 -30.6 -4.5 0.6 35 77 A D T 3 S+ 0 0 108 122,-0.2 -1,-0.3 121,-0.1 2,-0.3 0.323 89.1 106.7-107.3 6.9 -32.3 -7.8 1.1 36 78 A E S < S- 0 0 64 -3,-1.8 2,-0.2 -4,-0.1 122,-0.2 -0.623 76.7-110.1 -80.7 143.4 -30.2 -9.7 -1.3 37 79 A R + 0 0 66 -2,-0.3 2,-0.3 119,-0.2 119,-0.2 -0.550 38.5 174.7 -74.9 137.0 -27.6 -12.1 0.1 38 80 A F E -E 155 0B 3 117,-2.4 117,-2.6 -2,-0.2 200,-0.0 -0.969 40.8 -92.4-132.5 149.2 -23.9 -11.3 -0.1 39 81 A A E -E 154 0B 4 -2,-0.3 115,-0.3 115,-0.2 198,-0.1 -0.368 26.3-140.0 -56.6 135.3 -21.0 -13.2 1.5 40 82 A F > + 0 0 0 113,-2.5 3,-1.7 95,-0.2 -1,-0.1 0.903 34.7 171.8 -52.2 -48.2 -20.0 -11.9 4.9 41 83 A C G > S- 0 0 0 112,-0.5 3,-1.3 102,-0.4 -1,-0.1 -0.343 72.7 -22.9 47.5-143.6 -16.3 -12.3 4.2 42 84 A S G > S+ 0 0 13 1,-0.2 3,-1.9 169,-0.2 4,-0.3 0.525 119.5 91.4 -68.0 -7.1 -14.4 -10.7 7.1 43 85 A T G X S+ 0 0 0 -3,-1.7 3,-1.4 1,-0.3 -1,-0.2 0.789 74.1 70.4 -59.1 -24.2 -17.3 -8.5 8.1 44 86 A F G <> S+ 0 0 2 -3,-1.3 4,-2.1 1,-0.2 -1,-0.3 0.683 79.5 77.4 -62.8 -20.8 -18.4 -11.2 10.4 45 87 A K H <> S+ 0 0 7 -3,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.721 86.7 59.3 -67.2 -23.7 -15.4 -10.5 12.7 46 88 A A H <> S+ 0 0 0 -3,-1.4 4,-1.7 -4,-0.3 -1,-0.2 0.977 112.3 36.1 -70.2 -57.5 -17.2 -7.4 14.1 47 89 A P H > S+ 0 0 1 0, 0.0 4,-2.1 0, 0.0 -2,-0.2 0.811 114.4 60.9 -63.1 -26.1 -20.2 -9.3 15.5 48 90 A L H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.941 104.6 46.2 -61.8 -49.0 -17.8 -12.2 16.4 49 91 A V H X S+ 0 0 0 -4,-2.0 4,-2.9 1,-0.2 -1,-0.2 0.899 111.7 53.4 -60.2 -39.0 -15.8 -10.0 18.7 50 92 A A H X S+ 0 0 0 -4,-1.7 4,-2.9 2,-0.2 -1,-0.2 0.882 108.0 50.0 -62.2 -40.1 -19.0 -8.8 20.2 51 93 A A H X S+ 0 0 3 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.925 112.7 46.3 -64.2 -44.9 -20.1 -12.4 20.9 52 94 A V H X S+ 0 0 2 -4,-2.3 4,-1.0 2,-0.2 -2,-0.2 0.921 114.5 47.9 -64.6 -45.7 -16.8 -13.2 22.6 53 95 A L H >< S+ 0 0 6 -4,-2.9 3,-0.7 1,-0.2 -2,-0.2 0.945 114.8 46.3 -56.0 -50.9 -17.0 -10.0 24.6 54 96 A H H 3< S+ 0 0 96 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.877 109.6 54.0 -60.2 -42.4 -20.6 -10.7 25.6 55 97 A Q H 3< S+ 0 0 124 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.703 110.7 44.1 -67.9 -23.3 -20.0 -14.3 26.5 56 98 A N S << S- 0 0 34 -4,-1.0 5,-0.0 -3,-0.7 2,-0.0 -0.830 87.1 -95.0-129.0 155.9 -17.2 -13.7 28.9 57 99 A P > - 0 0 88 0, 0.0 3,-2.2 0, 0.0 4,-0.3 -0.368 47.8-109.2 -60.0 151.3 -16.0 -11.5 31.8 58 100 A L G > S+ 0 0 66 1,-0.3 3,-1.6 2,-0.2 4,-0.1 0.804 116.7 65.2 -56.2 -30.2 -13.9 -8.6 30.6 59 101 A T G > S+ 0 0 104 1,-0.3 3,-1.5 2,-0.2 -1,-0.3 0.598 78.9 81.6 -74.4 -7.3 -10.8 -10.2 32.2 60 102 A H G X S+ 0 0 31 -3,-2.2 3,-1.7 1,-0.3 29,-0.5 0.736 75.7 75.7 -62.8 -23.3 -11.1 -13.1 29.7 61 103 A L G < S+ 0 0 21 -3,-1.6 29,-2.7 -4,-0.3 30,-0.4 0.674 89.6 58.1 -59.2 -17.3 -9.3 -10.7 27.3 62 104 A D G < S+ 0 0 118 -3,-1.5 2,-0.4 27,-0.2 -1,-0.3 0.468 77.7 113.3 -97.6 -2.4 -6.1 -11.5 29.2 63 105 A K < - 0 0 115 -3,-1.7 26,-1.8 -4,-0.1 2,-0.4 -0.567 66.8-129.8 -71.0 126.1 -6.2 -15.3 28.6 64 106 A L E -F 88 0C 93 -2,-0.4 2,-0.5 24,-0.2 24,-0.3 -0.642 18.5-159.5 -80.1 129.2 -3.3 -16.4 26.4 65 107 A I E -F 87 0C 30 22,-3.0 22,-2.7 -2,-0.4 2,-0.3 -0.936 5.7-156.0-107.9 128.4 -4.3 -18.6 23.5 66 108 A T + 0 0 108 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.801 17.2 169.9-103.2 149.7 -1.6 -20.8 21.9 67 109 A Y - 0 0 13 16,-0.4 2,-0.2 -2,-0.3 19,-0.1 -0.949 16.5-136.5-153.4 167.6 -1.6 -22.1 18.3 68 110 A T > - 0 0 80 -2,-0.3 3,-1.5 16,-0.0 4,-0.3 -0.518 37.5 -80.8-124.3-177.8 0.7 -23.8 15.8 69 111 A S G > S+ 0 0 103 1,-0.3 3,-1.5 2,-0.2 14,-0.0 0.866 122.0 56.3 -53.0 -44.0 1.9 -23.9 12.2 70 112 A D G 3 S+ 0 0 112 1,-0.3 -1,-0.3 3,-0.0 0, 0.0 0.502 94.9 68.3 -75.4 -2.2 -1.2 -25.8 10.9 71 113 A D G < S+ 0 0 39 -3,-1.5 2,-0.9 1,-0.1 -1,-0.3 0.538 79.5 86.1 -86.6 -11.9 -3.5 -23.1 12.3 72 114 A I < + 0 0 59 -3,-1.5 -1,-0.1 -4,-0.3 3,-0.1 -0.805 43.7 134.4 -98.7 101.2 -2.2 -20.5 9.7 73 115 A R + 0 0 119 -2,-0.9 2,-0.3 2,-0.1 -1,-0.2 0.216 63.2 31.5-131.0 3.2 -4.4 -21.1 6.7 74 116 A S S S- 0 0 31 -3,-0.1 29,-0.2 66,-0.1 2,-0.2 -0.916 105.8 -50.5-156.9 172.0 -5.4 -17.6 5.6 75 117 A I + 0 0 141 -2,-0.3 27,-3.0 27,-0.1 28,-0.2 -0.422 59.7 162.1 -58.9 121.0 -4.2 -14.0 5.6 76 118 A S > + 0 0 8 25,-0.3 4,-2.2 -2,-0.2 5,-0.3 -0.540 12.2 174.8-148.3 68.1 -3.1 -13.4 9.2 77 119 A P T 4 S+ 0 0 44 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.747 84.6 28.3 -57.7 -31.6 -0.8 -10.3 9.4 78 120 A V T >> S+ 0 0 24 2,-0.1 3,-1.2 17,-0.1 4,-0.5 0.882 117.4 53.3 -93.7 -51.3 -0.6 -10.4 13.2 79 121 A A G >4 S+ 0 0 0 1,-0.3 3,-0.7 2,-0.2 7,-0.1 0.779 102.5 59.6 -60.5 -31.2 -1.1 -14.1 14.2 80 122 A Q G >< S+ 0 0 100 -4,-2.2 3,-0.6 1,-0.2 -1,-0.3 0.841 105.5 51.9 -60.9 -33.5 1.7 -15.2 11.8 81 123 A Q G <4 S+ 0 0 122 -3,-1.2 -1,-0.2 -5,-0.3 -2,-0.2 0.570 114.8 38.5 -77.7 -19.0 4.1 -13.0 13.9 82 124 A H G XX S+ 0 0 57 -3,-0.7 4,-2.1 -4,-0.5 3,-0.6 0.019 74.3 115.0-127.1 18.3 3.2 -14.4 17.3 83 125 A V T <4 S+ 0 0 40 -3,-0.6 -16,-0.4 1,-0.2 -2,-0.1 0.805 78.5 52.7 -59.9 -31.4 2.8 -17.9 16.5 84 126 A Q T 34 S+ 0 0 187 -4,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.765 119.9 31.4 -76.8 -25.5 5.8 -18.7 18.7 85 127 A T T <4 S- 0 0 93 -3,-0.6 -2,-0.2 1,-0.2 -1,-0.1 0.671 102.3-126.6-105.6 -24.3 4.5 -16.8 21.8 86 128 A G < - 0 0 4 -4,-2.1 2,-0.3 -7,-0.1 -20,-0.2 -0.263 20.7-107.9 89.1 171.5 0.7 -17.2 21.6 87 129 A M E -F 65 0C 0 -22,-2.7 -22,-3.0 -2,-0.1 2,-0.1 -0.999 20.2-120.2-140.0 141.5 -1.8 -14.3 21.7 88 130 A T E > -F 64 0C 32 -2,-0.3 4,-2.3 -24,-0.3 -24,-0.2 -0.375 32.6-109.9 -72.4 158.8 -4.3 -13.1 24.3 89 131 A I H > S+ 0 0 0 -26,-1.8 4,-2.5 -29,-0.5 -28,-0.2 0.876 123.2 54.6 -54.2 -39.8 -8.0 -13.0 23.5 90 132 A G H > S+ 0 0 14 -29,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.921 108.3 47.0 -59.1 -46.8 -7.6 -9.2 23.6 91 133 A Q H > S+ 0 0 81 -30,-0.4 4,-2.6 2,-0.2 -2,-0.2 0.855 111.6 52.6 -61.8 -37.4 -4.8 -9.4 21.0 92 134 A L H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.900 108.8 47.8 -67.7 -45.0 -6.9 -11.7 18.9 93 135 A C H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 5,-0.3 0.908 113.1 50.6 -58.4 -44.4 -10.0 -9.4 18.9 94 136 A D H X S+ 0 0 35 -4,-2.1 4,-2.8 1,-0.2 5,-0.4 0.939 113.7 43.5 -58.3 -51.5 -7.6 -6.5 18.0 95 137 A A H X S+ 0 0 0 -4,-2.6 6,-1.9 1,-0.2 4,-1.8 0.892 111.4 54.3 -62.1 -44.1 -6.0 -8.5 15.1 96 138 A A H < S+ 0 0 0 -4,-2.6 4,-0.2 4,-0.3 -1,-0.2 0.896 120.7 29.7 -60.8 -43.4 -9.4 -9.8 13.8 97 139 A I H < S+ 0 0 0 -4,-2.0 112,-0.3 -5,-0.2 -2,-0.2 0.936 126.8 38.6 -81.5 -51.1 -10.9 -6.3 13.6 98 140 A R H < S+ 0 0 33 -4,-2.8 91,-2.0 -5,-0.3 92,-0.2 0.767 134.4 20.1 -80.4 -26.4 -8.0 -4.0 12.8 99 141 A Y S < S- 0 0 88 -4,-1.8 -1,-0.2 -5,-0.4 -3,-0.2 0.295 97.6-123.1-121.3 4.8 -6.0 -6.3 10.5 100 142 A S - 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