==== 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 04-JUN-10 3NCK . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR L.W.TREMBLAY,J.S.BLANCHARD . 257 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11037.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 70.8 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 . 36 14.0 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 . 10 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 32.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 1 3 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 . 1 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 . 1 1 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 0 156 0, 0.0 4,-0.8 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 135.3 -32.9 9.3 -8.2 2 44 A L H > + 0 0 49 1,-0.2 4,-1.7 2,-0.2 3,-0.2 0.808 360.0 61.0 -71.9 -32.7 -30.2 7.6 -6.0 3 45 A A H > S+ 0 0 37 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.686 96.4 61.3 -69.3 -20.3 -30.6 4.1 -7.5 4 46 A D H > S+ 0 0 95 -3,-0.5 4,-2.4 2,-0.2 -1,-0.2 0.916 103.8 49.3 -70.1 -44.9 -29.5 5.4 -10.9 5 47 A R H X S+ 0 0 129 -4,-0.8 4,-2.0 2,-0.2 -2,-0.2 0.940 112.9 47.3 -55.8 -51.5 -26.2 6.4 -9.5 6 48 A F H X S+ 0 0 3 -4,-1.7 4,-2.0 2,-0.2 3,-0.3 0.945 111.5 48.9 -58.9 -51.1 -25.8 3.0 -7.9 7 49 A A H X S+ 0 0 23 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.851 109.0 55.9 -55.7 -37.1 -26.8 1.1 -11.1 8 50 A E H X S+ 0 0 66 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.905 106.2 49.4 -58.5 -45.3 -24.3 3.3 -12.9 9 51 A L H X S+ 0 0 5 -4,-2.0 4,-2.6 -3,-0.3 -2,-0.2 0.863 109.5 52.1 -63.6 -37.4 -21.6 2.1 -10.5 10 52 A E H X>S+ 0 0 16 -4,-2.0 5,-2.4 2,-0.2 4,-0.9 0.896 111.2 46.5 -66.8 -43.0 -22.5 -1.5 -11.1 11 53 A R H <5S+ 0 0 169 -4,-2.2 -2,-0.2 3,-0.2 -1,-0.2 0.918 113.3 49.9 -61.9 -45.4 -22.3 -1.0 -14.8 12 54 A R H <5S+ 0 0 138 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.920 122.6 30.2 -62.1 -48.1 -19.0 0.8 -14.5 13 55 A Y H <5S- 0 0 20 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.479 103.7-125.0 -90.8 -0.9 -17.3 -1.9 -12.3 14 56 A D T <5S+ 0 0 97 -4,-0.9 2,-0.3 1,-0.2 219,-0.2 0.979 70.2 132.2 51.0 56.7 -19.4 -4.7 -13.8 15 57 A A < - 0 0 14 -5,-2.4 2,-0.5 -6,-0.1 216,-0.2 -0.823 65.5-122.2-131.2 165.1 -20.4 -5.4 -10.3 16 58 A R E -A 230 0A 54 214,-3.3 214,-1.9 -2,-0.3 2,-0.4 -0.984 36.5-159.4-108.1 130.2 -23.3 -6.2 -8.1 17 59 A L E -A 229 0A 0 -2,-0.5 2,-0.4 212,-0.2 212,-0.2 -0.869 12.2-165.8-115.1 143.3 -23.6 -3.6 -5.3 18 60 A G E +A 228 0A 0 210,-2.9 210,-2.8 -2,-0.4 2,-0.4 -0.989 11.9 174.9-132.4 126.9 -25.4 -3.6 -2.0 19 61 A V E +AB 227 32A 0 13,-2.7 13,-2.4 -2,-0.4 15,-0.3 -0.991 6.0 166.8-135.2 133.1 -26.0 -0.6 0.2 20 62 A Y E +AB 226 31A 20 206,-2.0 206,-2.3 -2,-0.4 11,-0.2 -0.896 9.0 171.1-150.9 123.1 -27.9 0.0 3.4 21 63 A V E - B 0 30A 2 9,-2.5 9,-2.6 -2,-0.3 204,-0.1 -0.973 35.7-130.7-124.1 109.8 -28.0 3.0 5.8 22 64 A P - 0 0 5 0, 0.0 202,-0.2 0, 0.0 5,-0.1 -0.276 31.1 -93.7 -65.2 148.3 -30.8 2.5 8.4 23 65 A A - 0 0 53 1,-0.1 5,-0.2 200,-0.1 2,-0.2 -0.120 42.2-177.3 -59.5 152.6 -33.2 5.4 9.1 24 66 A T - 0 0 50 3,-2.7 -1,-0.1 199,-0.0 5,-0.1 -0.585 49.4 -61.5-127.7-165.1 -32.7 8.0 11.8 25 67 A G S S+ 0 0 83 1,-0.2 -2,-0.0 -2,-0.2 3,-0.0 0.940 131.9 8.2 -46.6 -61.7 -34.7 11.0 13.1 26 68 A T S S+ 0 0 146 2,-0.1 2,-0.4 -3,-0.0 -1,-0.2 0.466 118.9 78.4-108.1 -3.3 -34.6 13.1 9.9 27 69 A T - 0 0 27 -5,-0.1 -3,-2.7 3,-0.0 2,-0.1 -0.911 66.0-143.2-112.8 133.6 -33.2 10.6 7.5 28 70 A A - 0 0 81 -2,-0.4 -2,-0.1 -5,-0.2 -3,-0.0 -0.395 43.3 -76.5 -77.1 163.0 -35.0 7.7 5.8 29 71 A A - 0 0 33 -2,-0.1 2,-0.6 -6,-0.1 -1,-0.2 -0.355 38.6-143.6 -54.7 136.6 -33.3 4.3 5.1 30 72 A I E +B 21 0A 13 -9,-2.6 -9,-2.5 -3,-0.1 2,-0.4 -0.965 33.1 172.4-100.0 119.0 -30.9 4.4 2.2 31 73 A E E +B 20 0A 113 -2,-0.6 2,-0.3 -11,-0.2 -11,-0.2 -0.993 22.3 160.9-137.3 136.1 -31.3 1.0 0.5 32 74 A Y E S-B 19 0A 28 -13,-2.4 -13,-2.7 -2,-0.4 -2,-0.0 -0.853 89.8 -20.9-151.6 113.7 -30.1 -0.7 -2.7 33 75 A R S > S+ 0 0 95 -2,-0.3 3,-2.3 -15,-0.2 117,-0.1 0.697 90.4 152.4 52.4 21.7 -30.1 -4.5 -3.0 34 76 A A T 3 + 0 0 3 -15,-0.3 116,-2.5 1,-0.3 117,-0.4 0.685 67.0 45.0 -56.5 -17.7 -30.2 -4.1 0.8 35 77 A D T 3 S+ 0 0 104 114,-0.2 -1,-0.3 113,-0.1 2,-0.2 0.345 88.7 98.6-111.3 6.8 -32.0 -7.4 1.0 36 78 A E S < S- 0 0 68 -3,-2.3 2,-0.3 1,-0.1 114,-0.2 -0.622 79.0-103.5 -85.5 156.2 -30.1 -9.6 -1.4 37 79 A R + 0 0 64 -2,-0.2 2,-0.3 111,-0.1 111,-0.2 -0.618 39.9 172.4 -83.7 137.5 -27.4 -12.0 -0.0 38 80 A F E -E 147 0B 3 109,-2.4 109,-2.0 -2,-0.3 192,-0.1 -0.980 41.6 -91.6-131.8 146.3 -23.7 -11.3 -0.2 39 81 A A E -E 146 0B 17 -2,-0.3 107,-0.3 107,-0.2 108,-0.2 -0.017 25.9-136.4 -47.3 159.1 -20.9 -13.2 1.4 40 82 A F > + 0 0 1 105,-2.2 3,-1.1 1,-0.1 2,-0.2 0.893 37.1 170.4 -83.2 -55.7 -19.8 -12.1 4.8 41 83 A C G > - 0 0 28 104,-0.4 3,-0.8 1,-0.2 -1,-0.1 -0.558 69.4 -23.8 73.3-141.3 -16.2 -12.4 4.2 42 84 A S G > S+ 0 0 0 217,-1.6 3,-2.4 -2,-0.2 4,-0.3 0.664 118.8 89.8 -75.3 -13.0 -14.1 -10.9 7.0 43 85 A T G X S+ 0 0 0 -3,-1.1 3,-1.3 1,-0.3 -1,-0.2 0.779 72.5 70.7 -57.7 -26.0 -16.9 -8.6 8.1 44 86 A F G <> S+ 0 0 25 -3,-0.8 4,-2.1 1,-0.2 -1,-0.3 0.747 81.1 78.9 -58.7 -22.2 -18.2 -11.3 10.5 45 87 A K H <> S+ 0 0 6 -3,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.844 86.2 56.4 -62.5 -34.0 -15.1 -10.6 12.6 46 88 A A H X> S+ 0 0 0 -3,-1.3 4,-1.9 -4,-0.3 3,-1.1 0.997 112.4 37.9 -60.4 -63.4 -16.5 -7.5 14.1 47 89 A P H 3> S+ 0 0 1 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.792 112.8 62.1 -62.2 -19.4 -19.7 -9.1 15.6 48 90 A L H 3X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.864 103.1 47.7 -66.2 -38.2 -17.4 -12.1 16.4 49 91 A V H < S+ 0 0 5 -4,-2.6 3,-1.1 1,-0.2 -2,-0.2 0.947 113.1 45.8 -48.9 -52.7 -16.6 -9.7 24.5 54 96 A H H 3< S+ 0 0 90 -4,-3.5 -1,-0.2 1,-0.2 -2,-0.2 0.842 108.8 57.1 -57.9 -36.6 -20.2 -10.3 25.6 55 97 A Q H 3< S+ 0 0 121 -4,-1.7 -1,-0.2 -5,-0.3 -2,-0.2 0.642 109.8 36.1 -76.6 -17.9 -19.5 -13.9 26.6 56 98 A N S << S- 0 0 39 -3,-1.1 2,-0.1 -4,-1.0 5,-0.0 -0.876 85.3 -92.6-138.6 158.5 -16.8 -13.3 29.1 57 99 A P > - 0 0 90 0, 0.0 3,-1.8 0, 0.0 4,-0.2 -0.400 46.8-110.1 -67.0 156.2 -15.5 -10.9 31.9 58 100 A L G > S+ 0 0 52 1,-0.3 3,-1.3 2,-0.2 -4,-0.0 0.700 116.2 65.7 -61.4 -21.0 -13.1 -8.3 30.6 59 101 A T G > S+ 0 0 109 1,-0.3 3,-1.5 2,-0.2 -1,-0.3 0.623 82.5 77.4 -81.6 -13.1 -10.2 -9.9 32.4 60 102 A H G X S+ 0 0 37 -3,-1.8 3,-1.4 1,-0.3 29,-0.4 0.623 75.7 76.9 -63.3 -17.1 -10.7 -12.9 30.0 61 103 A L G < S+ 0 0 26 -3,-1.3 29,-1.8 1,-0.3 30,-0.4 0.547 89.5 59.4 -70.7 -7.0 -8.9 -10.7 27.4 62 104 A D G < S+ 0 0 123 -3,-1.5 2,-0.3 27,-0.1 -1,-0.3 0.473 74.8 114.8-102.9 -4.6 -5.8 -11.6 29.4 63 105 A K < - 0 0 112 -3,-1.4 26,-1.7 1,-0.1 2,-0.4 -0.510 66.4-128.8 -67.4 127.8 -6.1 -15.3 28.9 64 106 A L E -G 88 0C 91 -2,-0.3 2,-0.5 24,-0.2 24,-0.2 -0.665 20.5-159.5 -84.9 132.0 -3.2 -16.6 26.8 65 107 A I E -G 87 0C 24 22,-2.7 22,-2.8 -2,-0.4 2,-0.4 -0.941 2.3-154.4-116.0 127.7 -4.0 -18.8 23.8 66 108 A T + 0 0 115 -2,-0.5 2,-0.3 20,-0.2 18,-0.1 -0.841 17.7 168.2-104.3 145.7 -1.5 -21.1 22.1 67 109 A Y - 0 0 9 16,-0.4 2,-0.1 -2,-0.4 19,-0.1 -0.979 15.2-147.9-153.5 150.3 -1.6 -22.2 18.5 68 110 A T > - 0 0 88 -2,-0.3 3,-0.7 18,-0.0 4,-0.2 -0.286 40.7 -70.9-113.2-166.9 0.8 -24.0 16.1 69 111 A S G > S+ 0 0 110 1,-0.2 3,-1.3 2,-0.2 14,-0.0 0.847 124.7 52.4 -57.4 -43.3 1.9 -24.3 12.5 70 112 A D G 3 S+ 0 0 114 1,-0.3 -1,-0.2 3,-0.0 -3,-0.0 0.711 95.6 71.3 -73.0 -18.5 -1.3 -26.0 11.2 71 113 A D G < S+ 0 0 43 -3,-0.7 2,-0.8 1,-0.2 -1,-0.3 0.531 81.6 81.8 -68.3 -8.4 -3.5 -23.3 12.8 72 114 A I < + 0 0 60 -3,-1.3 -1,-0.2 -4,-0.2 4,-0.1 -0.727 45.3 136.8-109.4 87.7 -2.3 -20.8 10.2 73 115 A R + 0 0 184 -2,-0.8 2,-0.2 2,-0.1 -1,-0.2 0.518 61.4 35.7-113.0 -14.0 -4.4 -21.4 7.0 74 116 A S S S- 0 0 37 1,-0.0 29,-0.2 2,-0.0 2,-0.1 -0.819 107.1 -51.5-133.1 175.0 -5.3 -17.8 5.8 75 117 A I + 0 0 81 -2,-0.2 27,-2.5 27,-0.1 28,-0.2 -0.308 61.9 163.6 -48.0 114.4 -3.8 -14.3 5.6 76 118 A S > + 0 0 12 25,-0.2 4,-1.4 26,-0.2 25,-0.1 -0.536 12.1 170.7-142.0 71.6 -2.7 -13.7 9.2 77 119 A P H > S+ 0 0 47 0, 0.0 4,-0.6 0, 0.0 -1,-0.1 0.751 84.1 34.7 -62.9 -27.8 -0.2 -10.8 9.5 78 120 A V H 4 S+ 0 0 19 2,-0.2 5,-0.2 1,-0.1 3,-0.1 0.802 111.3 58.2 -93.5 -38.4 -0.3 -10.7 13.3 79 121 A A H >> S+ 0 0 0 1,-0.2 4,-1.0 2,-0.1 3,-0.7 0.684 99.8 62.2 -68.5 -16.1 -0.6 -14.4 14.1 80 122 A Q H 3< S+ 0 0 117 -4,-1.4 2,-0.5 1,-0.2 3,-0.4 0.959 103.3 46.7 -70.0 -51.8 2.6 -15.0 12.1 81 123 A Q T 3< S+ 0 0 127 -4,-0.6 -1,-0.2 1,-0.2 -2,-0.1 -0.033 118.3 40.2 -84.8 35.1 4.7 -12.9 14.4 82 124 A H T <> S+ 0 0 46 -3,-0.7 4,-2.6 -2,-0.5 -1,-0.2 0.403 73.3 108.2-145.9 -29.2 3.4 -14.3 17.7 83 125 A V T < S+ 0 0 45 -4,-1.0 -16,-0.4 -3,-0.4 -2,-0.1 0.702 85.5 51.1 -34.2 -30.9 3.0 -18.1 17.0 84 126 A Q T 4 S+ 0 0 182 -4,-0.3 -1,-0.2 1,-0.1 3,-0.1 0.995 119.0 31.1 -70.1 -69.9 6.0 -18.6 19.3 85 127 A T T 4 S- 0 0 100 1,-0.2 -2,-0.2 -3,-0.2 2,-0.2 0.801 107.7-130.6 -50.9 -39.7 4.9 -16.6 22.4 86 128 A G < - 0 0 2 -4,-2.6 2,-0.3 -7,-0.1 -20,-0.2 -0.526 21.2 -99.0 98.2-179.2 1.2 -17.2 21.9 87 129 A M E -G 65 0C 1 -22,-2.8 -22,-2.7 -2,-0.2 2,-0.1 -0.997 20.0-123.5-145.2 143.8 -1.5 -14.5 21.8 88 130 A T E > -G 64 0C 28 -2,-0.3 4,-3.2 -24,-0.2 5,-0.2 -0.390 31.5-112.4 -75.8 156.0 -4.1 -13.2 24.3 89 131 A I H > S+ 0 0 0 -26,-1.7 4,-3.1 -29,-0.4 -28,-0.2 0.927 122.1 50.9 -49.7 -43.8 -7.8 -13.1 23.6 90 132 A G H > S+ 0 0 10 -29,-1.8 4,-3.0 2,-0.2 -1,-0.2 0.883 110.2 47.9 -65.3 -41.1 -7.5 -9.2 23.5 91 133 A Q H > S+ 0 0 80 -30,-0.4 4,-3.1 2,-0.2 -1,-0.2 0.931 112.4 48.6 -65.5 -45.3 -4.6 -9.4 21.1 92 134 A L H X S+ 0 0 0 -4,-3.2 4,-2.7 2,-0.2 -2,-0.2 0.908 112.6 49.5 -58.3 -42.6 -6.5 -11.8 18.9 93 135 A C H X S+ 0 0 0 -4,-3.1 4,-2.2 -5,-0.2 5,-0.3 0.959 110.7 49.2 -58.9 -51.7 -9.4 -9.4 19.1 94 136 A D H X S+ 0 0 37 -4,-3.0 4,-2.3 1,-0.2 5,-0.4 0.934 115.2 44.8 -50.7 -50.4 -7.2 -6.6 18.2 95 137 A A H X S+ 0 0 0 -4,-3.1 6,-2.3 1,-0.2 4,-1.3 0.823 108.6 56.6 -65.6 -36.0 -5.8 -8.6 15.3 96 138 A A H X S+ 0 0 0 -4,-2.7 4,-0.6 4,-0.2 -1,-0.2 0.964 119.2 29.1 -63.8 -52.5 -9.2 -9.8 14.1 97 139 A I H < S+ 0 0 0 -4,-2.2 104,-0.3 -52,-0.2 -2,-0.2 0.980 125.4 40.2 -67.2 -61.4 -10.7 -6.3 13.7 98 140 A R H < S+ 0 0 31 -4,-2.3 83,-2.4 -5,-0.3 84,-0.2 0.725 134.0 17.6 -72.9 -27.8 -7.6 -4.1 12.8 99 141 A Y H < S- 0 0 85 -4,-1.3 -1,-0.2 -5,-0.4 3,-0.2 0.292 95.0-123.5-125.4 2.6 -5.8 -6.4 10.5 100 142 A S < - 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