==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 23-MAR-12 4EBP . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR J.A.MIRE,TB STRUCTURAL GENOMICS CONSORTIUM (TBSGC) . 1046 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37454.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 714 68.3 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 . 139 13.3 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 . 8 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 28 2.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 147 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 324 31.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 2.1 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 4 0 0 0 0 2 9 6 11 0 0 4 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 8 4 0 4 1 0 4 3 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 . 7 1 0 4 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 0 103 0, 0.0 4,-1.5 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 11.7 28.2 -9.1 -11.2 2 30 A L H > + 0 0 39 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.875 360.0 58.8 -68.9 -38.4 28.1 -6.6 -8.4 3 31 A A H > S+ 0 0 56 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.890 106.3 50.2 -54.3 -42.1 28.0 -3.6 -10.7 4 32 A D H > S+ 0 0 112 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.873 109.5 49.9 -66.3 -39.1 24.8 -5.0 -12.1 5 33 A R H X S+ 0 0 48 -4,-1.5 4,-1.7 2,-0.2 -2,-0.2 0.896 112.1 47.3 -69.0 -40.1 23.3 -5.4 -8.7 6 34 A F H X S+ 0 0 1 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.892 110.5 53.1 -65.3 -40.2 24.2 -1.9 -7.7 7 35 A A H X S+ 0 0 16 -4,-2.4 4,-2.0 -5,-0.2 -2,-0.2 0.859 105.9 52.9 -61.5 -39.0 22.7 -0.6 -11.0 8 36 A E H X S+ 0 0 62 -4,-1.8 4,-2.9 2,-0.2 -1,-0.2 0.900 108.0 51.8 -63.5 -41.6 19.4 -2.4 -10.4 9 37 A L H X S+ 0 0 0 -4,-1.7 4,-2.9 2,-0.2 -2,-0.2 0.899 105.5 54.7 -60.1 -43.8 19.3 -0.6 -7.0 10 38 A E H X>S+ 0 0 21 -4,-2.1 5,-2.0 1,-0.2 4,-0.6 0.925 113.3 42.4 -56.4 -45.0 19.8 2.7 -8.6 11 39 A R H ><5S+ 0 0 167 -4,-2.0 3,-0.5 3,-0.2 -2,-0.2 0.909 113.7 52.7 -67.8 -40.7 16.9 2.0 -10.9 12 40 A R H 3<5S+ 0 0 109 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.900 121.9 29.3 -59.5 -43.7 14.8 0.6 -8.0 13 41 A Y H 3<5S- 0 0 35 -4,-2.9 -1,-0.2 -5,-0.1 -2,-0.2 0.326 101.8-123.6-102.0 8.0 15.3 3.6 -5.8 14 42 A D T <<5S+ 0 0 112 -4,-0.6 2,-0.3 -3,-0.5 -3,-0.2 0.955 71.9 126.8 43.7 59.0 15.7 6.3 -8.5 15 43 A A < - 0 0 17 -5,-2.0 2,-0.5 -6,-0.2 224,-0.2 -0.831 66.7-120.7-138.0 165.5 19.1 7.1 -7.0 16 44 A R E -A 238 0A 63 222,-2.4 222,-1.5 -2,-0.3 2,-0.4 -0.982 36.4-162.9-110.5 132.1 22.7 7.6 -7.6 17 45 A L E -A 237 0A 0 -2,-0.5 2,-0.4 220,-0.2 220,-0.2 -0.930 13.2-170.5-122.5 136.9 24.8 5.2 -5.5 18 46 A G E +A 236 0A 0 218,-3.3 218,-2.9 -2,-0.4 2,-0.4 -0.991 10.7 178.3-126.4 134.6 28.5 5.2 -4.6 19 47 A V E +AB 235 32A 0 13,-2.6 13,-2.1 -2,-0.4 2,-0.3 -0.998 7.9 172.6-137.7 133.3 30.2 2.3 -2.8 20 48 A Y E +AB 234 31A 20 214,-2.3 214,-2.6 -2,-0.4 11,-0.2 -0.961 6.7 173.2-141.4 133.2 33.8 1.6 -1.7 21 49 A V E - B 0 30A 0 9,-2.1 9,-2.4 -2,-0.3 212,-0.2 -0.971 34.9-127.0-129.1 112.4 35.2 -1.2 0.4 22 50 A P - 0 0 4 0, 0.0 210,-0.2 0, 0.0 -2,-0.0 -0.200 29.9 -98.0 -58.4 150.1 39.0 -1.2 0.6 23 51 A A - 0 0 53 6,-0.1 2,-0.2 208,-0.1 5,-0.2 -0.281 37.3-162.2 -59.5 149.2 41.0 -4.2 -0.4 24 52 A T - 0 0 44 3,-2.2 3,-0.3 207,-0.0 5,-0.1 -0.718 41.7 -88.7-122.0 179.7 42.2 -6.6 2.4 25 53 A G S S+ 0 0 88 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.707 130.2 27.9 -63.8 -17.6 44.9 -9.2 2.3 26 54 A T S S+ 0 0 122 1,-0.1 2,-0.4 2,-0.0 -1,-0.2 0.409 117.7 59.6-123.4 -2.4 42.3 -11.7 1.2 27 55 A T S S- 0 0 37 -3,-0.3 -3,-2.2 -5,-0.0 2,-0.1 -0.974 70.6-124.2-135.2 148.5 39.7 -9.6 -0.7 28 56 A A - 0 0 82 -2,-0.4 -2,-0.0 -5,-0.2 -3,-0.0 -0.460 42.6 -92.3 -78.8 153.5 39.6 -7.2 -3.6 29 57 A A - 0 0 35 -2,-0.1 2,-0.5 -6,-0.1 -1,-0.1 -0.352 34.0-138.6 -57.6 144.4 38.3 -3.7 -3.4 30 58 A I E +B 21 0A 15 -9,-2.4 -9,-2.1 -3,-0.1 2,-0.4 -0.961 30.3 174.6-106.3 125.1 34.6 -3.2 -4.0 31 59 A E E +B 20 0A 122 -2,-0.5 2,-0.3 -11,-0.2 -11,-0.2 -0.993 21.6 161.5-138.3 138.1 33.9 -0.1 -6.1 32 60 A Y E S-B 19 0A 30 -13,-2.1 -13,-2.6 -2,-0.4 4,-0.1 -0.864 90.4 -23.2-150.4 115.0 30.9 1.6 -7.7 33 61 A R S > S+ 0 0 90 -2,-0.3 3,-1.7 -15,-0.2 125,-0.1 0.821 89.5 155.0 48.1 34.4 31.1 5.2 -8.7 34 62 A A T 3 + 0 0 5 1,-0.3 124,-2.5 -15,-0.2 125,-0.4 0.708 66.9 45.6 -67.5 -20.2 33.8 5.2 -6.0 35 63 A D T 3 S+ 0 0 112 122,-0.1 2,-0.3 121,-0.1 -1,-0.3 0.294 88.4 105.4-106.5 7.6 35.6 8.2 -7.5 36 64 A E S < S- 0 0 69 -3,-1.7 2,-0.2 -4,-0.1 122,-0.2 -0.672 77.6-108.8 -84.0 143.4 32.5 10.3 -8.1 37 65 A R + 0 0 74 -2,-0.3 2,-0.3 119,-0.1 119,-0.2 -0.521 38.7 176.9 -74.1 135.8 32.0 13.2 -5.7 38 66 A F E -E 155 0B 3 117,-2.9 117,-3.0 -2,-0.2 2,-0.1 -0.979 38.4 -95.3-131.6 148.4 29.2 13.1 -3.1 39 67 A A E -E 154 0B 9 -2,-0.3 115,-0.3 115,-0.3 198,-0.2 -0.424 25.3-142.6 -59.1 130.1 28.3 15.6 -0.4 40 68 A F > + 0 0 2 113,-2.0 3,-1.6 95,-0.2 -1,-0.1 0.899 32.5 172.2 -49.2 -46.7 29.8 14.7 3.0 41 69 A C G > S- 0 0 0 102,-0.5 3,-1.4 112,-0.4 4,-0.1 -0.316 72.8 -21.9 43.7-143.5 26.8 15.8 4.9 42 70 A S G > S+ 0 0 11 169,-0.3 3,-1.8 1,-0.3 4,-0.3 0.531 119.3 91.0 -67.8 -5.7 27.3 14.8 8.5 43 71 A T G X S+ 0 0 0 -3,-1.6 3,-1.2 1,-0.3 -1,-0.3 0.775 73.8 70.5 -61.3 -24.1 29.9 12.1 7.7 44 72 A F G <> S+ 0 0 0 -3,-1.4 4,-1.5 1,-0.2 -1,-0.3 0.741 80.2 77.7 -61.8 -22.1 32.6 14.7 8.0 45 73 A K H <> S+ 0 0 2 -3,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.757 86.4 58.5 -63.0 -27.5 32.0 14.8 11.8 46 74 A A H <> S+ 0 0 0 -3,-1.2 4,-1.7 -4,-0.3 3,-0.2 0.978 111.1 37.6 -66.9 -58.4 33.9 11.5 12.3 47 75 A P H > S+ 0 0 4 0, 0.0 4,-2.2 0, 0.0 -2,-0.2 0.737 110.9 65.0 -64.4 -21.1 37.2 12.6 10.9 48 76 A L H X S+ 0 0 0 -4,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.936 102.3 46.3 -64.8 -47.2 36.6 16.0 12.5 49 77 A V H X S+ 0 0 0 -4,-1.7 4,-3.0 -3,-0.2 5,-0.2 0.908 110.8 53.2 -59.6 -43.5 36.7 14.4 16.0 50 78 A A H X S+ 0 0 0 -4,-1.7 4,-3.1 1,-0.2 -1,-0.2 0.904 107.7 51.8 -55.1 -43.8 39.9 12.6 14.9 51 79 A A H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.910 111.2 46.8 -61.3 -44.4 41.3 16.0 13.9 52 80 A V H < S+ 0 0 1 -4,-2.2 4,-0.5 2,-0.2 -2,-0.2 0.924 114.5 46.7 -62.7 -46.9 40.5 17.5 17.3 53 81 A L H >< S+ 0 0 4 -4,-3.0 3,-1.0 1,-0.2 -2,-0.2 0.919 111.3 53.4 -59.4 -45.9 41.9 14.5 19.1 54 82 A H H 3< S+ 0 0 92 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.879 108.6 46.5 -57.9 -42.6 45.1 14.5 17.0 55 83 A Q T 3< S+ 0 0 96 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.416 112.0 49.1 -89.7 2.6 46.0 18.1 17.5 56 86 A N S < S- 0 0 40 -3,-1.0 5,-0.0 -4,-0.5 2,-0.0 -0.965 83.1-102.0-141.1 152.5 45.6 18.2 21.3 57 87 A P > - 0 0 84 0, 0.0 3,-1.8 0, 0.0 4,-0.3 -0.303 43.3-105.5 -63.0 159.0 46.5 16.4 24.5 58 88 A L G > S+ 0 0 69 1,-0.3 3,-2.1 2,-0.2 4,-0.2 0.817 119.0 68.8 -53.7 -35.1 43.9 14.1 26.1 59 89 A T G > S+ 0 0 104 1,-0.3 3,-1.4 2,-0.2 -1,-0.3 0.717 83.9 72.7 -61.4 -22.2 43.5 16.8 28.8 60 90 A H G X S+ 0 0 26 -3,-1.8 3,-1.9 1,-0.3 29,-0.4 0.764 80.1 72.3 -61.2 -27.5 42.0 19.0 26.1 61 91 A L G < S+ 0 0 24 -3,-2.1 29,-2.6 -4,-0.3 30,-0.4 0.719 93.7 56.3 -62.1 -19.2 38.8 16.8 26.2 62 92 A D G < S+ 0 0 126 -3,-1.4 2,-0.4 -4,-0.2 -1,-0.3 0.346 77.3 117.6 -98.2 5.7 38.0 18.4 29.6 63 93 A K < - 0 0 114 -3,-1.9 26,-1.8 1,-0.1 2,-0.4 -0.616 64.1-132.2 -73.1 124.7 38.1 22.0 28.3 64 94 A L E -F 88 0C 94 -2,-0.4 2,-0.5 24,-0.2 24,-0.3 -0.654 18.1-158.8 -82.6 128.6 34.7 23.6 28.8 65 95 A I E -F 87 0C 31 22,-2.9 22,-2.3 -2,-0.4 2,-0.3 -0.914 5.3-153.0-107.6 131.9 33.4 25.5 25.7 66 96 A T + 0 0 111 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.817 21.2 160.3-106.6 145.5 30.7 28.1 26.2 67 97 A Y - 0 0 15 16,-0.4 2,-0.3 -2,-0.3 19,-0.1 -0.935 26.4-120.3-152.7 173.2 28.1 29.2 23.6 68 98 A T >> - 0 0 69 -2,-0.3 3,-1.3 1,-0.1 4,-0.9 -0.748 34.5-101.5-118.7 165.7 24.8 30.9 23.2 69 99 A S T 34 S+ 0 0 72 1,-0.3 3,-0.2 -2,-0.3 -1,-0.1 0.767 123.0 60.6 -51.7 -29.7 21.3 30.1 21.8 70 100 A D T 34 S+ 0 0 146 1,-0.2 -1,-0.3 3,-0.0 3,-0.0 0.863 97.5 60.5 -63.9 -38.3 22.4 32.0 18.7 71 101 A D T <4 S+ 0 0 74 -3,-1.3 2,-2.3 1,-0.2 -2,-0.2 0.814 81.2 83.2 -62.4 -38.0 25.2 29.5 18.2 72 102 A I < + 0 0 6 -4,-0.9 2,-0.2 -3,-0.2 -1,-0.2 -0.403 56.8 165.4 -82.3 71.3 23.2 26.3 17.7 73 103 A R + 0 0 42 -2,-2.3 33,-0.1 67,-0.2 67,-0.1 -0.549 50.4 9.8 -74.3 146.4 22.2 26.5 14.1 74 104 A S S S- 0 0 7 -2,-0.2 2,-0.1 28,-0.1 29,-0.1 -0.153 116.6 -16.8 80.5-175.4 20.9 23.3 12.5 75 105 A I + 0 0 17 25,-0.1 27,-2.5 1,-0.1 28,-0.6 -0.417 62.7 163.2 -64.5 136.9 19.9 20.1 14.2 76 106 A S > + 0 0 0 262,-2.0 4,-1.4 259,-0.3 25,-0.1 -0.455 10.4 170.9-156.5 71.4 21.3 19.9 17.7 77 107 A P T 4 S+ 0 0 2 0, 0.0 264,-0.3 0, 0.0 262,-0.1 0.783 87.1 29.2 -61.7 -28.5 19.6 17.2 19.8 78 108 A V T >4 S+ 0 0 22 262,-0.2 3,-1.8 2,-0.1 4,-0.2 0.875 110.1 59.6 -94.8 -51.7 22.2 17.7 22.5 79 109 A A G >4 S+ 0 0 0 1,-0.3 3,-1.7 2,-0.2 7,-0.1 0.781 93.5 67.7 -57.9 -32.9 23.6 21.3 22.5 80 110 A Q G >< S+ 0 0 60 -4,-1.4 3,-0.5 1,-0.3 -1,-0.3 0.779 101.1 49.3 -57.4 -26.7 20.2 22.9 23.1 81 111 A Q G < S+ 0 0 120 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.409 108.9 50.8 -96.6 3.2 20.1 21.5 26.6 82 112 A H G <> S+ 0 0 51 -3,-1.7 4,-2.2 -4,-0.2 -1,-0.2 0.045 70.4 110.8-129.0 24.5 23.6 22.6 27.6 83 113 A V T <4 S+ 0 0 30 -3,-0.5 -16,-0.4 2,-0.2 -2,-0.1 0.922 83.1 45.6 -60.2 -45.8 23.5 26.3 26.7 84 114 A Q T 4 S+ 0 0 187 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.855 124.1 32.2 -66.8 -38.5 23.6 27.4 30.3 85 115 A T T 4 S- 0 0 84 1,-0.2 -1,-0.2 -4,-0.1 -2,-0.2 0.658 99.1-137.7 -94.1 -26.7 26.3 25.0 31.4 86 116 A G < - 0 0 2 -4,-2.2 2,-0.3 -7,-0.1 -20,-0.2 -0.155 18.3-102.5 82.4 175.1 28.5 24.8 28.3 87 117 A M E -F 65 0C 3 -22,-2.3 -22,-2.9 -4,-0.1 2,-0.1 -0.997 22.7-121.6-139.2 142.7 29.9 21.5 27.0 88 118 A T E > -F 64 0C 29 -2,-0.3 4,-2.5 -24,-0.3 -24,-0.2 -0.372 32.3-108.2 -75.1 160.5 33.5 20.1 27.2 89 119 A I H > S+ 0 0 1 -26,-1.8 4,-2.5 -29,-0.4 -28,-0.2 0.904 123.4 51.3 -51.1 -45.2 35.4 19.2 24.0 90 120 A G H > S+ 0 0 13 -29,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.895 108.9 49.4 -60.4 -42.3 34.9 15.6 24.9 91 121 A Q H > S+ 0 0 89 -30,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.868 110.6 51.5 -65.9 -36.3 31.1 16.1 25.3 92 122 A L H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.904 108.9 50.0 -66.3 -43.9 31.1 17.9 21.9 93 123 A C H X S+ 0 0 0 -4,-2.5 4,-1.9 2,-0.2 5,-0.3 0.934 111.3 49.7 -57.0 -49.0 32.9 15.0 20.3 94 124 A D H X S+ 0 0 38 -4,-2.4 4,-2.5 1,-0.2 5,-0.4 0.934 114.9 43.4 -55.5 -49.6 30.4 12.5 21.8 95 125 A A H X S+ 0 0 2 -4,-2.4 6,-1.9 1,-0.2 4,-1.5 0.880 109.8 56.1 -67.0 -40.0 27.4 14.6 20.6 96 126 A A H < S+ 0 0 0 -4,-2.8 -1,-0.2 4,-0.3 -2,-0.2 0.876 119.8 29.8 -62.8 -39.7 28.9 15.2 17.1 97 127 A I H < S+ 0 0 0 -4,-1.9 112,-0.3 -5,-0.2 93,-0.2 0.944 125.0 39.2 -83.8 -54.7 29.3 11.5 16.4 98 128 A R H < S+ 0 0 35 -4,-2.5 91,-2.1 -5,-0.3 92,-0.3 0.762 134.9 20.3 -76.8 -25.7 26.6 9.7 18.3 99 129 A Y S < S- 0 0 38 -4,-1.5 -1,-0.2 -5,-0.4 3,-0.2 0.265 98.3-124.9-123.5 8.4 23.8 12.2 17.8 100 130 A S - 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