==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 23-JAN-12 4DF6 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.HAZRA,J.BLANCHARD . 266 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10774.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 177 66.5 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 . 37 13.9 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 . 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 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 29 A D > 0 0 136 0, 0.0 4,-1.3 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 130.4 7.4 9.5 7.7 2 30 A L H > + 0 0 37 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.858 360.0 59.3 -58.1 -43.0 5.0 7.3 5.7 3 31 A A H > S+ 0 0 39 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.833 104.0 52.0 -58.9 -36.8 6.2 4.0 7.4 4 32 A D H > S+ 0 0 100 -3,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.889 111.2 47.0 -65.1 -42.7 5.1 5.4 10.8 5 33 A R H X S+ 0 0 131 -4,-1.3 4,-1.8 2,-0.2 -2,-0.2 0.896 111.3 50.1 -65.1 -45.5 1.7 6.2 9.4 6 34 A F H X S+ 0 0 2 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.901 109.6 52.6 -60.2 -40.8 1.2 2.8 7.7 7 35 A A H X S+ 0 0 21 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.858 106.3 52.4 -63.5 -37.7 2.2 1.1 11.0 8 36 A E H X S+ 0 0 66 -4,-1.5 4,-2.7 2,-0.2 -1,-0.2 0.905 106.6 53.6 -63.3 -42.9 -0.4 3.1 13.0 9 37 A L H X S+ 0 0 8 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.858 106.2 53.8 -56.6 -41.0 -3.1 2.0 10.6 10 38 A E H <>S+ 0 0 17 -4,-1.6 5,-2.6 1,-0.2 -1,-0.2 0.883 111.0 44.8 -60.7 -44.0 -2.0 -1.6 11.2 11 39 A R H ><5S+ 0 0 174 -4,-1.8 3,-1.0 3,-0.2 -2,-0.2 0.917 111.4 54.6 -65.8 -40.6 -2.4 -1.2 14.9 12 40 A R H 3<5S+ 0 0 142 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.815 120.8 28.9 -63.4 -36.4 -5.8 0.7 14.4 13 41 A Y T 3<5S- 0 0 41 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.175 104.3-121.3-108.7 11.2 -7.4 -2.1 12.4 14 42 A D T < 5S+ 0 0 104 -3,-1.0 227,-0.4 -4,-0.2 2,-0.3 0.936 72.0 134.6 42.2 53.3 -5.4 -5.0 13.9 15 43 A A < - 0 0 15 -5,-2.6 2,-0.5 -6,-0.2 224,-0.2 -0.797 65.1-122.4-130.0 167.3 -4.2 -5.7 10.4 16 44 A R E -A 238 0A 61 222,-3.3 222,-1.7 -2,-0.3 2,-0.4 -0.958 36.4-163.8-108.4 129.3 -1.3 -6.4 8.1 17 45 A L E -A 237 0A 0 -2,-0.5 2,-0.4 220,-0.2 220,-0.2 -0.939 13.2-172.8-121.0 132.4 -0.9 -3.8 5.4 18 46 A G E +A 236 0A 0 218,-2.7 218,-2.2 -2,-0.4 2,-0.4 -0.985 8.6 179.4-121.3 137.4 1.1 -3.8 2.1 19 47 A V E +AB 235 32A 0 13,-2.4 13,-2.1 -2,-0.4 2,-0.3 -0.995 4.2 175.4-138.5 134.2 1.5 -0.8 -0.1 20 48 A Y E +AB 234 31A 19 214,-2.5 214,-2.4 -2,-0.4 11,-0.2 -0.965 11.7 166.0-143.6 133.0 3.4 -0.2 -3.4 21 49 A V E - B 0 30A 1 9,-1.9 9,-2.6 -2,-0.3 212,-0.2 -0.939 35.7-130.8-136.9 110.9 3.7 2.7 -5.8 22 50 A P - 0 0 7 0, 0.0 210,-0.2 0, 0.0 8,-0.1 -0.187 32.2 -93.6 -57.8 154.9 6.5 2.3 -8.4 23 51 A A - 0 0 57 6,-0.1 5,-0.2 1,-0.1 2,-0.2 -0.300 44.4-173.3 -63.9 152.5 9.0 5.2 -8.9 24 52 A T - 0 0 50 3,-2.4 -1,-0.1 207,-0.0 5,-0.1 -0.492 48.9 -57.3-121.6-160.4 8.4 7.8 -11.7 25 53 A G S S- 0 0 81 1,-0.2 -2,-0.1 -2,-0.2 3,-0.0 0.955 132.4 -0.1 -40.5 -57.9 10.2 10.7 -13.2 26 54 A T S S+ 0 0 135 2,-0.1 2,-0.5 -3,-0.0 -1,-0.2 0.373 114.9 83.4-129.0 -5.2 10.6 12.5 -9.9 27 55 A T - 0 0 36 -5,-0.1 -3,-2.4 3,-0.0 3,-0.1 -0.930 67.2-133.9-110.7 132.9 8.9 10.3 -7.2 28 56 A A - 0 0 83 -2,-0.5 -2,-0.1 -5,-0.2 -3,-0.0 -0.385 41.9 -83.2 -70.9 156.8 10.7 7.4 -5.5 29 57 A A - 0 0 28 -2,-0.1 2,-0.6 -5,-0.1 -1,-0.1 -0.334 37.2-137.8 -53.8 136.8 8.8 4.2 -5.1 30 58 A I E +B 21 0A 17 -9,-2.6 -9,-1.9 -3,-0.1 2,-0.4 -0.915 33.2 174.5 -93.8 122.8 6.5 4.1 -2.0 31 59 A E E +B 20 0A 121 -2,-0.6 2,-0.3 -11,-0.2 -11,-0.2 -0.988 20.5 162.2-135.7 134.8 6.9 0.6 -0.4 32 60 A Y E S-B 19 0A 29 -13,-2.1 -13,-2.4 -2,-0.4 -2,-0.0 -0.873 88.2 -24.4-148.2 115.8 5.6 -0.9 2.8 33 61 A R S > S+ 0 0 94 -2,-0.3 3,-1.7 -15,-0.2 125,-0.1 0.827 89.2 157.0 47.7 33.7 5.7 -4.7 3.2 34 62 A A T 3 + 0 0 4 1,-0.3 124,-2.6 -15,-0.2 125,-0.4 0.615 65.7 45.3 -66.5 -18.2 5.8 -4.5 -0.6 35 63 A D T 3 S+ 0 0 108 122,-0.2 2,-0.3 123,-0.1 -1,-0.3 0.255 86.2 107.1-112.2 11.7 7.4 -8.0 -1.0 36 64 A E S < S- 0 0 64 -3,-1.7 2,-0.2 1,-0.1 122,-0.2 -0.689 76.7-110.9 -83.7 145.8 5.2 -9.9 1.5 37 65 A R + 0 0 67 -2,-0.3 2,-0.3 119,-0.2 119,-0.2 -0.506 37.8 178.9 -75.3 140.8 2.7 -12.2 -0.1 38 66 A F E -E 155 0B 2 117,-2.6 117,-2.1 -2,-0.2 200,-0.0 -0.990 38.9 -93.3-134.4 145.7 -1.0 -11.4 0.1 39 67 A A E -E 154 0B 8 -2,-0.3 115,-0.3 115,-0.2 198,-0.1 -0.320 26.9-142.9 -46.9 127.9 -3.9 -13.3 -1.3 40 68 A F > + 0 0 0 113,-2.0 3,-1.5 95,-0.2 -1,-0.1 0.874 35.4 170.5 -46.6 -50.7 -4.9 -11.9 -4.8 41 69 A C G > S- 0 0 0 112,-0.5 3,-1.5 102,-0.4 4,-0.2 -0.210 70.7 -16.9 47.0-143.7 -8.7 -12.4 -4.1 42 70 A S G > S+ 0 0 0 169,-0.3 3,-1.7 1,-0.3 -1,-0.2 0.640 121.8 87.7 -63.6 -8.0 -10.8 -10.8 -6.8 43 71 A T G X S+ 0 0 0 -3,-1.5 3,-1.3 1,-0.3 -1,-0.3 0.762 71.0 70.2 -67.9 -20.1 -7.8 -8.7 -8.0 44 72 A F G <> S+ 0 0 0 -3,-1.5 4,-1.8 1,-0.2 -1,-0.3 0.688 80.7 80.9 -63.6 -16.0 -6.5 -11.4 -10.4 45 73 A K H <> S+ 0 0 0 -3,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.772 83.2 59.2 -65.6 -25.4 -9.5 -10.7 -12.6 46 74 A A H <> S+ 0 0 0 -3,-1.3 4,-1.9 -4,-0.2 -1,-0.2 0.974 112.8 35.9 -69.2 -53.8 -7.8 -7.6 -14.1 47 75 A P H > S+ 0 0 2 0, 0.0 4,-2.2 0, 0.0 -2,-0.2 0.743 111.5 63.2 -72.5 -15.9 -4.9 -9.4 -15.6 48 76 A L H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.932 105.2 46.4 -64.7 -44.5 -7.2 -12.4 -16.3 49 77 A V H X S+ 0 0 0 -4,-1.8 4,-3.0 1,-0.2 5,-0.3 0.945 111.3 50.9 -63.8 -46.4 -9.1 -10.2 -18.7 50 78 A A H X S+ 0 0 0 -4,-1.9 4,-3.1 1,-0.2 -1,-0.2 0.915 108.6 53.1 -50.6 -46.5 -5.9 -8.9 -20.2 51 79 A A H X S+ 0 0 3 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.924 111.6 45.2 -59.2 -43.7 -4.8 -12.5 -20.7 52 80 A V H X S+ 0 0 2 -4,-2.2 4,-1.0 2,-0.2 -2,-0.2 0.952 115.1 46.7 -66.3 -49.2 -8.0 -13.3 -22.5 53 81 A L H >< S+ 0 0 7 -4,-3.0 3,-0.7 1,-0.2 -2,-0.2 0.916 113.6 49.8 -52.2 -50.4 -7.9 -10.1 -24.7 54 82 A H H 3< S+ 0 0 94 -4,-3.1 -1,-0.2 -5,-0.3 -2,-0.2 0.902 108.5 51.7 -58.2 -46.2 -4.2 -10.8 -25.5 55 83 A Q H 3< S+ 0 0 123 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.639 112.0 44.3 -66.8 -20.8 -4.8 -14.4 -26.5 56 84 A N S << S- 0 0 35 -4,-1.0 5,-0.0 -3,-0.7 2,-0.0 -0.900 86.2 -95.1-130.4 155.4 -7.6 -13.8 -29.1 57 85 A P > - 0 0 92 0, 0.0 3,-2.1 0, 0.0 4,-0.3 -0.346 48.3-109.0 -52.9 142.5 -8.8 -11.5 -31.9 58 86 A L G > S+ 0 0 58 1,-0.3 3,-2.0 2,-0.2 4,-0.1 0.798 116.2 66.0 -43.5 -38.6 -11.1 -8.7 -30.6 59 87 A T G > S+ 0 0 106 1,-0.3 3,-2.1 2,-0.2 4,-0.3 0.671 77.8 81.6 -71.6 -9.6 -14.2 -10.3 -32.2 60 88 A H G X S+ 0 0 30 -3,-2.1 3,-1.6 1,-0.3 29,-0.4 0.782 77.5 75.3 -56.2 -26.4 -13.8 -13.2 -29.8 61 89 A L G < S+ 0 0 29 -3,-2.0 29,-2.2 -4,-0.3 30,-0.4 0.719 90.4 54.8 -53.8 -26.3 -15.6 -10.7 -27.5 62 90 A D G < S+ 0 0 120 -3,-2.1 -1,-0.3 27,-0.2 -2,-0.2 0.564 79.9 116.5 -91.7 -7.0 -18.8 -11.5 -29.4 63 91 A K < - 0 0 115 -3,-1.6 26,-2.2 -4,-0.3 2,-0.5 -0.385 65.6-128.2 -65.3 130.7 -18.5 -15.3 -28.8 64 92 A L E -F 88 0C 98 24,-0.2 2,-0.4 -2,-0.2 24,-0.3 -0.698 19.7-159.7 -88.8 127.8 -21.5 -16.6 -26.7 65 93 A I E -F 87 0C 27 22,-3.8 22,-3.0 -2,-0.5 2,-0.3 -0.894 4.8-156.8-108.1 129.6 -20.6 -18.7 -23.7 66 94 A T + 0 0 108 -2,-0.4 2,-0.3 20,-0.2 17,-0.1 -0.855 19.2 159.7-109.1 149.6 -23.2 -21.1 -22.2 67 95 A Y - 0 0 8 16,-0.4 2,-0.2 -2,-0.3 19,-0.2 -0.971 18.4-143.3-159.1 161.4 -23.3 -22.3 -18.6 68 96 A T > - 0 0 82 -2,-0.3 3,-2.4 18,-0.0 4,-0.2 -0.568 39.7 -69.8-127.5-174.8 -25.7 -23.9 -16.0 69 97 A S G > S+ 0 0 100 1,-0.3 3,-1.9 2,-0.2 14,-0.0 0.826 122.5 53.5 -42.2 -52.7 -26.8 -24.1 -12.3 70 98 A D G 3 S+ 0 0 114 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.569 97.1 69.0 -70.4 -6.5 -23.8 -26.0 -11.0 71 99 A D G < S+ 0 0 47 -3,-2.4 2,-0.8 1,-0.1 -1,-0.3 0.433 81.9 84.2 -83.5 -2.1 -21.5 -23.3 -12.5 72 100 A I < + 0 0 59 -3,-1.9 -1,-0.1 -4,-0.2 3,-0.1 -0.827 45.0 133.3-104.8 101.6 -22.8 -20.8 -9.9 73 101 A R + 0 0 121 -2,-0.8 2,-0.3 1,-0.1 -1,-0.1 0.215 60.6 32.7-138.1 19.4 -20.8 -21.2 -6.8 74 102 A S S S- 0 0 25 -3,-0.1 29,-0.3 66,-0.1 -1,-0.1 -0.954 105.9 -47.7-161.4 169.2 -19.7 -17.8 -5.6 75 103 A I + 0 0 99 -2,-0.3 27,-2.8 1,-0.1 28,-0.2 -0.254 62.2 160.1 -46.0 116.0 -20.8 -14.2 -5.6 76 104 A S > + 0 0 7 25,-0.3 4,-2.2 26,-0.2 5,-0.2 -0.443 13.1 173.0-146.4 64.0 -21.9 -13.6 -9.2 77 105 A P T 4 S+ 0 0 53 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.747 84.6 31.0 -50.1 -33.5 -24.3 -10.6 -9.4 78 106 A V T >> S+ 0 0 27 2,-0.1 3,-1.4 17,-0.1 4,-0.7 0.917 116.0 51.0 -92.5 -53.6 -24.3 -10.7 -13.2 79 107 A A T 34 S+ 0 0 0 1,-0.3 3,-0.4 2,-0.2 4,-0.3 0.786 96.7 69.7 -58.6 -30.7 -23.9 -14.4 -14.3 80 108 A Q T >< S+ 0 0 107 -4,-2.2 3,-0.6 1,-0.2 -1,-0.3 0.872 100.8 50.2 -55.4 -33.9 -26.7 -15.6 -12.0 81 109 A Q T <4 S+ 0 0 117 -3,-1.4 3,-0.4 -5,-0.2 -1,-0.2 0.822 110.0 44.3 -70.2 -37.3 -29.2 -13.8 -14.3 82 110 A H T 3X + 0 0 51 -4,-0.7 4,-2.7 -3,-0.4 -1,-0.2 0.065 67.6 115.9-109.5 21.4 -28.2 -15.1 -17.7 83 111 A V T <4 S+ 0 0 36 -3,-0.6 -16,-0.4 -4,-0.3 -1,-0.2 0.817 83.1 50.4 -60.3 -28.4 -27.7 -18.7 -17.1 84 112 A Q T 4 S+ 0 0 177 -3,-0.4 -1,-0.2 1,-0.1 -2,-0.1 0.993 120.4 30.4 -66.0 -65.2 -30.6 -19.2 -19.5 85 113 A T T 4 S- 0 0 92 -4,-0.2 -2,-0.2 1,-0.2 -1,-0.1 0.703 102.2-132.6 -70.0 -22.7 -29.3 -17.0 -22.4 86 114 A G < - 0 0 2 -4,-2.7 2,-0.3 -19,-0.2 -20,-0.2 -0.284 20.1-105.6 82.0 176.6 -25.5 -17.5 -21.9 87 115 A M E -F 65 0C 0 -22,-3.0 -22,-3.8 -2,-0.1 2,-0.2 -0.992 21.0-119.0-138.8 149.2 -23.1 -14.5 -21.9 88 116 A T E > -F 64 0C 29 -2,-0.3 4,-2.5 -24,-0.3 -24,-0.2 -0.530 31.5-110.6 -79.5 154.6 -20.6 -13.3 -24.4 89 117 A I H > S+ 0 0 0 -26,-2.2 4,-2.7 -29,-0.4 5,-0.2 0.873 121.2 54.1 -43.3 -41.9 -16.9 -13.2 -23.6 90 118 A G H > S+ 0 0 14 -29,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.944 108.9 47.0 -66.6 -45.7 -17.2 -9.3 -23.6 91 119 A Q H > S+ 0 0 83 -30,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.877 111.6 52.3 -59.0 -42.3 -20.1 -9.4 -21.2 92 120 A L H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.890 110.3 47.0 -63.5 -43.8 -18.0 -11.9 -19.0 93 121 A C H X S+ 0 0 0 -4,-2.7 4,-2.0 2,-0.2 5,-0.3 0.913 111.6 53.3 -59.3 -44.2 -15.0 -9.5 -19.0 94 122 A D H X S+ 0 0 33 -4,-2.5 4,-2.8 1,-0.2 5,-0.4 0.947 113.5 40.9 -58.2 -52.0 -17.4 -6.7 -18.1 95 123 A A H X S+ 0 0 0 -4,-2.6 6,-2.2 1,-0.2 4,-1.3 0.809 110.8 56.8 -67.2 -33.2 -18.9 -8.5 -15.1 96 124 A A H < S+ 0 0 0 -4,-2.0 -1,-0.2 4,-0.3 -2,-0.2 0.907 119.3 30.7 -69.9 -39.2 -15.6 -9.9 -13.9 97 125 A I H < S+ 0 0 0 -4,-2.0 112,-0.3 -5,-0.1 -2,-0.2 0.938 127.3 36.0 -81.4 -54.4 -14.1 -6.4 -13.6 98 126 A R H < S+ 0 0 37 -4,-2.8 91,-1.7 -5,-0.3 92,-0.2 0.822 135.6 21.5 -78.0 -28.5 -17.0 -4.1 -12.8 99 127 A Y S < S- 0 0 88 -4,-1.3 -1,-0.2 -5,-0.4 -3,-0.2 0.362 94.8-127.5-119.3 -0.1 -19.0 -6.4 -10.6 100 128 A S - 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