==== 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 14-JUL-10 3NY4 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR L.W.TREMBLAY,J.S.BLANCHARD . 270 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11329.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 68.1 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 13.0 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 0.7 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 . 39 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 31.5 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 0 138 0, 0.0 4,-1.8 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 128.8 -32.2 9.3 -8.1 2 44 A L H > + 0 0 41 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.891 360.0 54.8 -57.0 -46.6 -30.1 7.0 -5.9 3 45 A A H > S+ 0 0 40 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.898 108.2 49.6 -60.2 -41.0 -31.2 3.7 -7.5 4 46 A D H > S+ 0 0 98 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.903 111.9 49.3 -61.3 -41.8 -30.2 5.0 -11.0 5 47 A R H X S+ 0 0 138 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.922 111.8 47.8 -63.8 -45.0 -26.8 6.0 -9.6 6 48 A F H X S+ 0 0 1 -4,-3.0 4,-2.1 1,-0.2 -2,-0.2 0.912 110.7 51.5 -63.9 -40.6 -26.3 2.7 -7.9 7 49 A A H X S+ 0 0 22 -4,-2.5 4,-2.0 -5,-0.2 -1,-0.2 0.890 107.6 53.5 -63.6 -38.1 -27.3 0.8 -11.1 8 50 A E H X S+ 0 0 63 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.901 107.2 51.6 -61.4 -42.4 -24.8 2.9 -13.0 9 51 A L H X S+ 0 0 7 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.896 105.8 54.9 -61.8 -40.6 -22.0 1.9 -10.6 10 52 A E H X>S+ 0 0 18 -4,-2.1 5,-2.3 1,-0.2 4,-0.6 0.933 110.7 45.2 -57.4 -45.1 -23.0 -1.8 -11.1 11 53 A R H ><5S+ 0 0 180 -4,-2.0 3,-0.7 1,-0.2 -2,-0.2 0.910 111.8 53.0 -65.2 -40.4 -22.5 -1.4 -14.8 12 54 A R H 3<5S+ 0 0 141 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.872 120.9 30.6 -61.5 -41.0 -19.2 0.5 -14.3 13 55 A Y H 3<5S- 0 0 19 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.285 103.4-121.6-103.5 9.1 -17.7 -2.1 -12.1 14 56 A D T <<5S+ 0 0 95 -3,-0.7 227,-0.4 -4,-0.6 2,-0.3 0.929 73.5 131.6 43.5 55.3 -19.4 -5.2 -13.6 15 57 A A < - 0 0 16 -5,-2.3 2,-0.5 -6,-0.2 224,-0.2 -0.773 66.7-125.0-132.6 164.5 -20.7 -5.7 -10.1 16 58 A R E -A 238 0A 60 222,-2.8 222,-1.8 -2,-0.3 2,-0.4 -0.987 35.1-163.2-109.3 128.3 -23.7 -6.4 -7.9 17 59 A L E -A 237 0A 0 -2,-0.5 2,-0.4 220,-0.2 220,-0.2 -0.942 10.7-170.3-119.6 134.2 -24.0 -3.7 -5.3 18 60 A G E +A 236 0A 0 218,-3.0 218,-2.6 -2,-0.4 2,-0.4 -0.981 9.1 178.3-124.5 135.7 -26.0 -3.8 -2.0 19 61 A V E +AB 235 32A 0 13,-2.7 13,-2.2 -2,-0.4 2,-0.3 -0.999 6.3 173.1-137.1 135.3 -26.6 -0.8 0.2 20 62 A Y E +AB 234 31A 21 214,-2.2 214,-2.5 -2,-0.4 11,-0.2 -0.961 7.9 171.6-143.5 133.3 -28.6 -0.2 3.4 21 63 A V E - B 0 30A 0 9,-2.2 9,-2.1 -2,-0.3 212,-0.2 -0.976 35.8-125.8-128.8 116.5 -28.8 2.7 5.7 22 64 A P - 0 0 6 0, 0.0 210,-0.2 0, 0.0 5,-0.0 -0.245 31.9 -98.7 -59.3 150.1 -31.5 2.4 8.4 23 65 A A - 0 0 56 6,-0.1 2,-0.2 208,-0.1 5,-0.2 -0.260 35.8-164.0 -60.9 151.2 -34.1 5.1 8.8 24 66 A T - 0 0 49 3,-2.6 3,-0.1 207,-0.0 5,-0.1 -0.709 44.1 -85.1-120.2-178.7 -33.7 7.8 11.4 25 67 A G S S+ 0 0 89 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.801 130.1 24.9 -56.0 -30.1 -36.4 10.3 12.7 26 68 A T S S+ 0 0 132 1,-0.1 2,-0.4 2,-0.1 -1,-0.2 0.446 116.9 63.4-117.7 -4.9 -35.6 12.6 9.7 27 69 A T S S- 0 0 28 -3,-0.1 -3,-2.6 -5,-0.0 -1,-0.1 -0.986 72.2-131.2-125.8 135.6 -34.2 10.3 7.0 28 70 A A - 0 0 81 -2,-0.4 -2,-0.1 -5,-0.2 -3,-0.0 -0.381 42.5 -88.1 -68.4 155.0 -35.8 7.5 5.2 29 71 A A - 0 0 34 -2,-0.1 2,-0.5 -6,-0.1 -1,-0.1 -0.368 36.6-137.8 -59.3 142.9 -34.0 4.2 4.9 30 72 A I E +B 21 0A 14 -9,-2.1 -9,-2.2 -3,-0.1 2,-0.4 -0.949 31.9 173.4-103.3 127.0 -31.7 4.0 1.9 31 73 A E E +B 20 0A 125 -2,-0.5 2,-0.3 -11,-0.2 -11,-0.2 -0.995 19.8 161.5-141.6 132.1 -32.0 0.5 0.3 32 74 A Y E S-B 19 0A 30 -13,-2.2 -13,-2.7 -2,-0.4 4,-0.1 -0.884 89.5 -22.4-147.9 114.4 -30.6 -1.0 -2.9 33 75 A R S > S+ 0 0 93 -2,-0.3 3,-1.5 -15,-0.2 125,-0.1 0.820 91.3 154.2 51.6 32.8 -30.5 -4.8 -3.1 34 76 A A T 3 + 0 0 6 1,-0.3 124,-2.6 -15,-0.2 125,-0.4 0.730 65.4 44.1 -69.6 -22.5 -30.7 -4.5 0.7 35 77 A D T 3 S+ 0 0 109 122,-0.2 -1,-0.3 121,-0.1 2,-0.3 0.311 89.7 106.0-104.9 7.7 -32.3 -7.9 1.2 36 78 A E S < S- 0 0 65 -3,-1.5 2,-0.2 -4,-0.1 122,-0.2 -0.634 76.3-109.8 -82.5 146.3 -30.2 -9.8 -1.3 37 79 A R + 0 0 67 -2,-0.3 2,-0.3 119,-0.2 119,-0.2 -0.545 38.3 173.5 -78.2 139.8 -27.5 -12.1 0.2 38 80 A F E -E 155 0B 2 117,-2.5 117,-2.6 -2,-0.2 2,-0.1 -0.979 41.1 -92.2-136.9 148.6 -23.8 -11.3 -0.0 39 81 A A E -E 154 0B 3 -2,-0.3 115,-0.3 115,-0.2 198,-0.2 -0.351 26.3-140.9 -56.3 136.1 -20.9 -13.1 1.6 40 82 A F > + 0 0 0 113,-2.4 3,-1.8 95,-0.2 -1,-0.1 0.893 32.5 172.8 -54.3 -47.1 -19.8 -11.7 5.0 41 83 A C G > S- 0 0 0 112,-0.4 3,-1.5 102,-0.4 4,-0.1 -0.300 73.4 -22.4 45.8-144.1 -16.1 -12.1 4.3 42 84 A S G > S+ 0 0 4 225,-2.0 3,-1.9 1,-0.3 4,-0.3 0.517 118.8 91.6 -73.2 -1.2 -14.4 -10.4 7.3 43 85 A T G X S+ 0 0 0 -3,-1.8 3,-1.3 1,-0.3 -1,-0.3 0.816 75.3 69.6 -59.9 -24.9 -17.3 -8.2 8.2 44 86 A F G <> S+ 0 0 0 -3,-1.5 4,-2.2 1,-0.2 -1,-0.3 0.711 79.5 78.8 -64.7 -17.9 -18.4 -11.1 10.5 45 87 A A H <> S+ 0 0 2 -3,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.803 85.8 59.4 -61.9 -31.4 -15.4 -10.2 12.7 46 88 A A H <> S+ 0 0 0 -3,-1.3 4,-2.2 -4,-0.3 -1,-0.2 0.984 112.0 36.1 -62.9 -57.4 -17.2 -7.3 14.3 47 89 A P H > S+ 0 0 1 0, 0.0 4,-2.5 0, 0.0 -2,-0.2 0.814 114.3 60.2 -66.6 -24.5 -20.1 -9.3 15.6 48 90 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.948 106.7 44.9 -63.4 -47.3 -17.7 -12.2 16.4 49 91 A V H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 5,-0.2 0.925 111.7 53.5 -62.3 -40.9 -15.7 -9.9 18.7 50 92 A A H X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.2 -2,-0.2 0.918 108.8 50.0 -57.7 -43.5 -19.0 -8.7 20.2 51 93 A A H X S+ 0 0 3 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.935 112.2 46.1 -60.7 -47.1 -20.0 -12.3 20.9 52 94 A V H X S+ 0 0 1 -4,-2.4 4,-0.9 2,-0.2 -2,-0.2 0.912 114.6 48.0 -65.7 -40.3 -16.7 -13.1 22.6 53 95 A L H >< S+ 0 0 3 -4,-2.9 3,-0.8 -5,-0.2 -2,-0.2 0.949 114.0 47.0 -61.3 -47.9 -16.8 -9.9 24.7 54 96 A H H 3< S+ 0 0 100 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.875 109.5 54.4 -61.0 -39.6 -20.4 -10.6 25.7 55 97 A Q H 3< S+ 0 0 120 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.671 110.3 41.4 -71.4 -21.2 -19.8 -14.2 26.6 56 98 A N S << S- 0 0 34 -4,-0.9 5,-0.1 -3,-0.8 0, 0.0 -0.862 87.0 -93.3-132.8 156.9 -16.9 -13.6 29.1 57 99 A P > - 0 0 90 0, 0.0 3,-2.1 0, 0.0 4,-0.3 -0.334 48.2-109.3 -60.1 154.3 -15.7 -11.3 31.9 58 100 A L G > S+ 0 0 50 1,-0.3 3,-2.0 2,-0.2 4,-0.1 0.819 116.9 66.2 -60.0 -29.1 -13.5 -8.5 30.6 59 101 A T G > S+ 0 0 106 1,-0.3 3,-1.9 2,-0.2 -1,-0.3 0.639 78.3 82.4 -73.0 -7.4 -10.4 -10.1 32.1 60 102 A H G X S+ 0 0 33 -3,-2.1 3,-1.9 1,-0.3 29,-0.4 0.772 76.1 75.1 -59.1 -23.4 -10.9 -13.0 29.6 61 103 A L G < S+ 0 0 26 -3,-2.0 29,-2.5 -4,-0.3 30,-0.4 0.715 89.7 57.1 -59.2 -20.7 -9.1 -10.5 27.3 62 104 A D G < S+ 0 0 115 -3,-1.9 2,-0.3 27,-0.2 -1,-0.3 0.458 77.7 115.5 -93.0 -0.2 -5.9 -11.4 29.2 63 105 A K < - 0 0 114 -3,-1.9 26,-1.9 -4,-0.1 2,-0.4 -0.542 65.5-129.7 -74.2 128.1 -6.1 -15.2 28.5 64 106 A L E -F 88 0C 97 -2,-0.3 2,-0.5 24,-0.2 24,-0.3 -0.664 18.7-160.8 -81.4 126.3 -3.2 -16.4 26.4 65 107 A I E -F 87 0C 29 22,-3.0 22,-2.4 -2,-0.4 2,-0.3 -0.928 5.3-157.2-106.4 125.4 -4.0 -18.5 23.3 66 108 A T + 0 0 106 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.752 17.2 168.4-100.8 151.2 -1.3 -20.7 21.8 67 109 A Y - 0 0 10 16,-0.4 2,-0.2 -2,-0.3 19,-0.1 -0.940 14.3-146.4-155.6 169.1 -1.4 -21.9 18.2 68 110 A T > - 0 0 84 -2,-0.3 3,-2.2 16,-0.0 4,-0.5 -0.668 40.2 -69.6-137.4-173.9 0.9 -23.5 15.7 69 111 A S G > S+ 0 0 107 1,-0.3 3,-1.5 -2,-0.2 14,-0.0 0.853 122.9 54.7 -51.2 -45.1 2.0 -23.9 12.1 70 112 A D G 3 S+ 0 0 113 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.541 97.8 66.3 -75.2 -2.9 -1.1 -25.7 11.0 71 113 A D G < S+ 0 0 43 -3,-2.2 2,-1.0 1,-0.1 -1,-0.3 0.588 82.3 81.9 -86.0 -15.6 -3.3 -22.9 12.3 72 114 A I < + 0 0 59 -3,-1.5 -1,-0.1 -4,-0.5 3,-0.1 -0.785 47.3 128.2 -96.2 101.6 -2.0 -20.4 9.8 73 115 A R + 0 0 108 -2,-1.0 2,-0.3 67,-0.1 -1,-0.2 0.173 61.5 43.1-141.1 22.2 -4.0 -21.0 6.6 74 116 A S S S- 0 0 19 -3,-0.1 29,-0.2 67,-0.1 2,-0.1 -0.946 106.1 -58.3-156.9 164.6 -5.4 -17.6 5.6 75 117 A I + 0 0 35 -2,-0.3 27,-2.7 27,-0.1 28,-0.2 -0.365 61.5 162.9 -53.1 122.2 -4.1 -14.0 5.4 76 118 A S > + 0 0 8 25,-0.3 4,-2.1 26,-0.2 5,-0.2 -0.591 13.3 176.0-149.9 69.5 -3.1 -13.3 9.0 77 119 A P T 4 S+ 0 0 25 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.782 84.2 28.8 -58.9 -31.0 -0.8 -10.2 9.2 78 120 A V T >> S+ 0 0 25 2,-0.1 3,-1.3 17,-0.1 4,-0.8 0.889 116.6 53.8 -94.3 -49.6 -0.6 -10.2 13.0 79 121 A A G >4 S+ 0 0 0 1,-0.3 3,-0.7 2,-0.2 4,-0.5 0.839 101.8 60.5 -61.2 -33.3 -0.9 -13.9 14.0 80 122 A Q G 3< S+ 0 0 100 -4,-2.1 3,-0.4 1,-0.2 -1,-0.3 0.834 106.4 48.5 -59.5 -32.6 1.9 -15.0 11.6 81 123 A Q G <4 S+ 0 0 135 -3,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.657 115.3 42.5 -79.3 -21.4 4.3 -12.7 13.6 82 124 A H S XX S+ 0 0 58 -4,-0.8 4,-2.1 -3,-0.7 3,-1.5 0.230 75.9 111.4-113.2 11.7 3.2 -14.0 17.1 83 125 A V T 34 S+ 0 0 40 -4,-0.5 -16,-0.4 -3,-0.4 -1,-0.1 0.806 76.2 55.4 -60.1 -30.4 3.0 -17.7 16.4 84 126 A Q T 34 S+ 0 0 190 -3,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.683 120.7 28.0 -77.8 -16.4 6.1 -18.5 18.6 85 127 A T T <4 S- 0 0 96 -3,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.558 102.6-126.0-117.4 -17.5 4.6 -16.7 21.7 86 128 A G < - 0 0 4 -4,-2.1 2,-0.3 -7,-0.1 -20,-0.2 -0.213 20.8-105.6 85.8 173.5 0.8 -17.0 21.4 87 129 A M E -F 65 0C 1 -22,-2.4 -22,-3.0 -4,-0.1 2,-0.1 -0.995 22.6-120.2-137.2 143.0 -1.7 -14.1 21.5 88 130 A T E > -F 64 0C 34 -2,-0.3 4,-2.5 -24,-0.3 -24,-0.2 -0.377 33.1-107.6 -73.5 161.6 -4.1 -13.0 24.2 89 131 A I H > S+ 0 0 0 -26,-1.9 4,-2.5 -29,-0.4 -28,-0.2 0.909 123.3 52.6 -54.5 -41.0 -7.8 -12.9 23.5 90 132 A G H > S+ 0 0 12 -29,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.916 109.0 48.3 -63.4 -42.5 -7.6 -9.1 23.5 91 133 A Q H > S+ 0 0 76 -30,-0.4 4,-2.7 2,-0.2 -1,-0.2 0.879 111.3 51.6 -63.1 -37.3 -4.7 -9.2 20.9 92 134 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.911 109.6 48.4 -66.2 -43.1 -6.8 -11.6 18.8 93 135 A C H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 5,-0.3 0.931 112.5 49.6 -60.7 -45.7 -9.8 -9.3 18.9 94 136 A D H X S+ 0 0 35 -4,-2.4 4,-3.0 1,-0.2 5,-0.3 0.948 115.0 42.9 -57.7 -51.8 -7.6 -6.3 18.0 95 137 A A H X S+ 0 0 1 -4,-2.7 4,-1.9 1,-0.2 6,-1.8 0.880 111.1 55.3 -63.4 -40.4 -6.0 -8.2 15.0 96 138 A A H < S+ 0 0 1 -4,-2.7 4,-0.4 4,-0.2 -1,-0.2 0.896 119.6 31.4 -63.1 -40.0 -9.3 -9.7 13.8 97 139 A I H < S+ 0 0 0 -4,-2.1 112,-0.3 -5,-0.2 -2,-0.2 0.928 125.6 38.8 -80.9 -50.8 -10.9 -6.2 13.6 98 140 A R H < S+ 0 0 35 -4,-3.0 91,-1.7 -5,-0.3 92,-0.2 0.707 133.3 20.3 -81.5 -22.7 -8.0 -4.0 12.6 99 141 A Y S < S- 0 0 78 -4,-1.9 -1,-0.2 -5,-0.3 3,-0.2 0.272 95.5-121.8-125.8 5.7 -6.1 -6.3 10.2 100 142 A S - 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