==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-JAN-12 3VFF . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR J.A.MIRE,J.C.SACCHETTINI,TB STRUCTURAL GENOMICS CONSORTIUM ( . 1042 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37998.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 724 69.5 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 . 143 13.7 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 . 34 3.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 152 14.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 320 30.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 2.0 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 3 0 0 0 0 5 7 6 10 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 . 3 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 . 6 2 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 98 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -55.7 28.9 -8.3 -12.0 2 30 A L H > + 0 0 52 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.894 360.0 56.3 -63.9 -39.3 29.0 -6.5 -8.7 3 31 A A H > S+ 0 0 44 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.897 102.9 54.6 -61.0 -39.4 28.8 -3.4 -10.8 4 32 A D H > S+ 0 0 114 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.893 107.1 49.4 -63.1 -40.7 25.6 -4.7 -12.4 5 33 A R H X S+ 0 0 40 -4,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.916 110.2 50.7 -64.7 -40.9 24.0 -5.2 -9.0 6 34 A F H X S+ 0 0 2 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.891 108.4 52.9 -63.4 -39.4 24.9 -1.7 -7.9 7 35 A A H X S+ 0 0 37 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.909 105.7 53.1 -62.9 -40.4 23.4 -0.3 -11.0 8 36 A E H X S+ 0 0 46 -4,-1.9 4,-3.1 1,-0.3 -1,-0.2 0.922 108.3 51.0 -62.2 -39.7 20.2 -2.1 -10.5 9 37 A L H X S+ 0 0 1 -4,-2.0 4,-1.0 1,-0.2 -1,-0.3 0.913 107.4 53.7 -62.0 -39.6 20.1 -0.6 -7.1 10 38 A E H >X>S+ 0 0 22 -4,-2.1 5,-1.6 1,-0.2 3,-0.6 0.931 112.5 43.5 -62.0 -43.5 20.7 2.7 -8.7 11 39 A R H ><5S+ 0 0 81 -4,-2.7 3,-0.9 1,-0.2 -2,-0.2 0.916 109.5 56.5 -64.8 -42.3 17.7 2.1 -11.0 12 40 A R H 3<5S+ 0 0 132 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.668 118.1 32.1 -67.9 -14.6 15.5 0.8 -8.3 13 41 A Y H <<5S- 0 0 27 -4,-1.0 -1,-0.2 -3,-0.6 -2,-0.2 0.334 99.3-121.2-125.4 4.2 15.9 3.9 -6.2 14 42 A D T <<5S+ 0 0 66 -3,-0.9 2,-0.3 -4,-0.6 -3,-0.2 0.972 74.4 121.1 46.9 62.5 16.3 6.7 -8.6 15 43 A A < - 0 0 19 -5,-1.6 2,-0.5 -6,-0.1 224,-0.2 -0.940 68.2-118.4-147.4 162.4 19.6 7.5 -7.0 16 44 A R E -A 238 0A 58 222,-3.5 222,-1.4 -2,-0.3 2,-0.4 -0.966 35.9-160.7-104.3 125.1 23.4 7.8 -7.7 17 45 A L E -A 237 0A 0 -2,-0.5 2,-0.4 220,-0.2 220,-0.2 -0.858 13.0-173.7-112.0 142.6 25.4 5.3 -5.6 18 46 A G E +A 236 0A 0 218,-2.6 218,-3.1 -2,-0.4 2,-0.4 -0.989 10.0 178.9-135.7 125.0 29.1 5.4 -4.6 19 47 A V E +AB 235 32A 0 13,-2.7 13,-2.3 -2,-0.4 2,-0.3 -0.972 7.1 172.3-130.5 137.7 30.7 2.5 -2.8 20 48 A Y E +AB 234 31A 23 214,-2.5 214,-2.7 -2,-0.4 11,-0.2 -0.940 9.1 173.7-147.1 130.6 34.2 1.8 -1.6 21 49 A V E - B 0 30A 1 9,-2.2 9,-2.2 -2,-0.3 212,-0.2 -0.957 38.0-120.9-126.5 112.7 35.8 -1.0 0.5 22 50 A P - 0 0 5 0, 0.0 210,-0.2 0, 0.0 5,-0.1 -0.097 32.4-102.3 -47.2 143.6 39.6 -0.8 0.8 23 51 A A - 0 0 57 6,-0.1 2,-0.2 208,-0.1 5,-0.2 -0.319 40.1-166.5 -61.6 150.7 41.6 -3.9 -0.4 24 52 A T - 0 0 52 3,-2.6 3,-0.1 207,-0.0 5,-0.1 -0.762 42.4 -81.0-127.4-179.1 43.0 -6.3 2.2 25 53 A G S S+ 0 0 89 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.697 129.8 21.7 -55.0 -21.2 45.5 -9.1 2.2 26 54 A T S S+ 0 0 126 1,-0.2 2,-0.4 2,-0.0 -1,-0.2 0.484 118.0 59.5-127.6 -10.1 42.8 -11.5 0.9 27 55 A T S S- 0 0 29 -3,-0.1 -3,-2.6 -5,-0.1 -1,-0.2 -0.975 73.2-124.9-126.6 139.0 40.1 -9.4 -0.8 28 56 A A - 0 0 82 -2,-0.4 2,-0.1 -5,-0.2 -2,-0.0 -0.388 44.6 -88.0 -68.8 154.8 40.3 -6.9 -3.7 29 57 A A - 0 0 43 -6,-0.1 2,-0.5 -2,-0.1 -1,-0.1 -0.410 39.6-137.1 -56.5 137.6 39.1 -3.3 -3.2 30 58 A I E +B 21 0A 13 -9,-2.2 -9,-2.2 -3,-0.1 2,-0.4 -0.892 31.5 173.1 -97.3 133.8 35.3 -3.0 -3.9 31 59 A E E +B 20 0A 61 -2,-0.5 2,-0.4 -11,-0.2 -11,-0.2 -0.953 23.5 163.4-151.2 125.9 34.5 0.1 -5.9 32 60 A Y E S-B 19 0A 33 -13,-2.3 -13,-2.7 -2,-0.4 -2,-0.0 -0.945 91.6 -20.8-135.7 117.1 31.5 1.7 -7.6 33 61 A R S > S+ 0 0 91 -2,-0.4 3,-1.1 -15,-0.2 125,-0.1 0.842 89.1 156.2 50.6 35.7 31.7 5.5 -8.5 34 62 A A T 3 + 0 0 7 1,-0.2 124,-2.7 -15,-0.2 125,-0.4 0.683 66.3 43.1 -64.1 -21.6 34.4 5.4 -5.8 35 63 A D T 3 S+ 0 0 114 122,-0.1 2,-0.3 121,-0.1 -1,-0.2 0.333 88.5 102.7-112.4 5.2 36.2 8.5 -7.2 36 64 A E S < S- 0 0 71 -3,-1.1 2,-0.2 1,-0.1 122,-0.2 -0.641 79.1-103.9 -85.7 150.0 33.2 10.7 -8.0 37 65 A R + 0 0 91 -2,-0.3 2,-0.3 119,-0.1 119,-0.2 -0.503 39.4 177.4 -78.8 139.4 32.5 13.5 -5.6 38 66 A F E -E 155 0B 3 117,-2.7 117,-2.2 -2,-0.2 2,-0.1 -0.981 38.8 -93.0-136.3 148.3 29.7 13.3 -3.0 39 67 A A E -E 154 0B 8 -2,-0.3 115,-0.2 115,-0.2 198,-0.1 -0.369 25.7-141.3 -62.3 128.8 28.6 15.8 -0.3 40 68 A F > + 0 0 2 113,-2.3 3,-1.8 95,-0.2 -1,-0.1 0.898 33.4 172.2 -49.9 -43.7 30.2 15.1 3.1 41 69 A C G > S- 0 0 6 112,-0.4 3,-0.9 102,-0.4 4,-0.2 -0.346 72.6 -26.2 43.7-139.2 27.0 16.0 4.9 42 70 A S G > S+ 0 0 15 1,-0.2 3,-1.2 169,-0.2 4,-0.2 0.479 116.8 95.0 -83.1 4.2 27.7 15.1 8.5 43 71 A T G X S+ 0 0 0 -3,-1.8 3,-1.4 1,-0.3 -1,-0.2 0.770 74.2 67.3 -64.6 -23.1 30.3 12.3 7.8 44 72 A F G <> S+ 0 0 30 -3,-0.9 4,-2.5 1,-0.3 -1,-0.3 0.836 80.0 80.2 -61.7 -32.4 33.1 14.8 8.3 45 73 A K H <> S+ 0 0 13 -3,-1.2 4,-1.8 1,-0.2 -1,-0.3 0.741 89.1 56.4 -47.8 -26.6 32.2 15.0 12.0 46 74 A A H <> S+ 0 0 0 -3,-1.4 4,-0.8 -4,-0.2 -1,-0.2 0.971 111.5 36.0 -76.4 -58.0 34.1 11.8 12.5 47 75 A P H > S+ 0 0 2 0, 0.0 4,-2.1 0, 0.0 -2,-0.2 0.731 113.9 63.0 -63.5 -21.3 37.6 12.8 11.1 48 76 A L H X S+ 0 0 4 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.966 99.9 50.8 -61.8 -53.8 36.9 16.2 12.7 49 77 A V H X S+ 0 0 0 -4,-1.8 4,-0.8 1,-0.2 -1,-0.2 0.724 110.8 50.4 -57.0 -23.6 36.7 14.7 16.1 50 78 A A H X S+ 0 0 0 -4,-0.8 4,-2.4 2,-0.2 -1,-0.2 0.831 105.2 55.4 -84.3 -36.9 40.1 13.0 15.3 51 79 A A H X S+ 0 0 4 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.932 109.9 47.8 -50.7 -47.5 41.5 16.4 14.2 52 80 A V H X S+ 0 0 5 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.835 115.0 45.4 -66.8 -30.8 40.6 17.7 17.6 53 81 A L H < S+ 0 0 12 -4,-0.8 -1,-0.2 -5,-0.2 -2,-0.2 0.753 110.3 52.4 -84.4 -33.2 42.1 14.7 19.3 54 82 A H H < S+ 0 0 99 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.931 109.4 48.6 -67.0 -45.5 45.3 14.7 17.3 55 83 A Q H < S+ 0 0 101 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.786 109.8 45.8 -66.8 -37.2 46.1 18.3 18.0 56 86 A N S < S- 0 0 43 -4,-1.0 2,-0.1 -5,-0.2 5,-0.0 -0.596 85.2 -92.4-113.5 171.3 45.7 18.5 21.7 57 87 A P > - 0 0 85 0, 0.0 3,-2.2 0, 0.0 4,-0.4 -0.470 40.7-113.1 -68.9 147.1 46.5 16.7 24.9 58 88 A L G > S+ 0 0 91 1,-0.3 3,-3.2 2,-0.2 4,-0.3 0.942 119.4 67.2 -40.9 -51.2 43.9 14.2 26.2 59 89 A T G > S+ 0 0 103 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.740 82.8 73.4 -41.5 -33.8 43.6 16.8 29.0 60 90 A H G X S+ 0 0 39 -3,-2.2 3,-2.0 1,-0.3 29,-0.4 0.757 78.5 75.8 -57.1 -26.6 42.1 19.2 26.4 61 91 A L G < S+ 0 0 30 -3,-3.2 29,-2.5 -4,-0.4 28,-0.6 0.784 88.0 59.6 -57.9 -30.1 38.8 17.1 26.4 62 92 A D G < S+ 0 0 123 -3,-1.6 2,-0.3 -4,-0.3 -1,-0.3 0.464 76.4 119.1 -77.6 -4.6 37.8 18.6 29.8 63 93 A K < - 0 0 43 -3,-2.0 26,-1.1 -4,-0.2 2,-0.4 -0.481 63.8-130.2 -74.2 127.8 37.9 22.2 28.5 64 94 A L E -F 88 0C 103 -2,-0.3 2,-0.5 24,-0.2 24,-0.3 -0.603 16.9-155.0 -82.7 131.5 34.5 23.8 28.8 65 95 A I E -F 87 0C 23 22,-2.7 22,-1.6 -2,-0.4 2,-0.4 -0.910 5.3-154.0-109.6 126.7 33.1 25.5 25.7 66 96 A T + 0 0 120 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.820 22.7 157.5-103.5 134.8 30.5 28.3 26.1 67 97 A Y - 0 0 6 -2,-0.4 2,-0.2 16,-0.3 19,-0.0 -0.919 27.4-125.6-145.0 170.5 28.0 29.2 23.4 68 98 A T > - 0 0 81 -2,-0.3 3,-1.4 1,-0.0 4,-0.4 -0.611 34.5 -97.2-117.1 174.6 24.6 30.9 23.1 69 99 A S T 3 S+ 0 0 79 1,-0.3 3,-0.5 -2,-0.2 -1,-0.0 0.705 121.6 58.1 -64.7 -20.6 21.2 30.1 21.7 70 100 A D T 3 S+ 0 0 92 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.601 91.1 69.3 -86.6 -10.2 22.1 32.0 18.5 71 101 A D S < S+ 0 0 78 -3,-1.4 2,-1.2 1,-0.1 -1,-0.2 0.655 76.9 96.1 -74.8 -16.8 25.1 29.7 17.9 72 102 A I + 0 0 51 -3,-0.5 -1,-0.1 -4,-0.4 4,-0.1 -0.641 41.1 151.4 -82.8 93.3 22.6 26.9 17.2 73 103 A R + 0 0 67 -2,-1.2 2,-0.2 67,-0.2 -1,-0.2 0.637 58.9 22.1 -94.4 -21.9 22.3 26.9 13.4 74 104 A S S S- 0 0 22 66,-0.1 29,-0.2 261,-0.1 66,-0.0 -0.811 108.5 -39.9-143.4 177.7 21.4 23.3 12.6 75 105 A I + 0 0 34 -2,-0.2 27,-3.2 27,-0.1 28,-0.2 -0.227 59.5 169.6 -51.2 113.9 19.9 20.2 14.0 76 106 A S > + 0 0 1 262,-0.9 4,-2.3 259,-0.3 5,-0.3 -0.481 13.5 169.9-134.2 61.1 21.4 20.1 17.6 77 107 A P T 4 S+ 0 0 3 0, 0.0 264,-0.3 0, 0.0 -1,-0.1 0.669 87.8 25.6 -44.9 -24.5 19.7 17.4 19.7 78 108 A V T >4 S+ 0 0 16 262,-0.2 3,-1.2 2,-0.1 4,-0.1 0.794 118.4 51.1-110.0 -50.8 22.4 17.9 22.4 79 109 A A G >4 S+ 0 0 0 1,-0.3 3,-1.4 2,-0.2 4,-0.2 0.819 103.8 63.1 -63.9 -31.2 23.8 21.5 22.1 80 110 A Q G 3< S+ 0 0 31 -4,-2.3 3,-0.5 1,-0.2 -1,-0.3 0.826 103.1 50.1 -58.3 -32.8 20.2 22.8 22.2 81 111 A Q G < S+ 0 0 113 -3,-1.2 -1,-0.2 -5,-0.3 -2,-0.2 0.318 110.3 48.1 -92.3 9.5 19.8 21.4 25.7 82 112 A H <> + 0 0 69 -3,-1.4 4,-3.7 -4,-0.1 -1,-0.2 0.152 59.4 120.3-139.9 23.3 23.0 22.8 27.2 83 113 A V T 4 S+ 0 0 39 -3,-0.5 -16,-0.3 1,-0.2 -2,-0.1 0.822 83.2 51.2 -60.5 -31.7 23.3 26.5 26.4 84 114 A Q T 4 S+ 0 0 110 1,-0.1 -1,-0.2 2,-0.1 -2,-0.1 0.899 122.7 26.7 -73.3 -45.2 23.3 27.2 30.2 85 115 A T T 4 S- 0 0 82 1,-0.1 -2,-0.2 -4,-0.1 -1,-0.1 0.867 94.3-149.5 -85.6 -38.6 26.0 24.8 31.2 86 116 A G < - 0 0 0 -4,-3.7 2,-0.3 -7,-0.1 -20,-0.2 -0.327 20.5 -98.4 82.1 179.6 28.0 24.6 28.0 87 117 A M E -F 65 0C 7 -22,-1.6 -22,-2.7 -2,-0.1 -5,-0.0 -0.994 20.9-114.9-139.4 145.5 29.9 21.4 27.1 88 118 A T E > -F 64 0C 32 -2,-0.3 4,-1.4 -24,-0.3 -24,-0.2 -0.215 39.7-106.0 -63.3 166.5 33.4 20.1 27.4 89 119 A I H > S+ 0 0 6 -26,-1.1 4,-2.1 -28,-0.6 -27,-0.2 0.814 125.6 57.7 -61.9 -30.3 35.3 19.4 24.2 90 120 A G H > S+ 0 0 14 -29,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.895 104.9 46.2 -65.7 -43.7 34.6 15.8 25.1 91 121 A Q H > S+ 0 0 93 -30,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.743 112.7 52.3 -71.9 -25.4 30.8 16.2 25.3 92 122 A L H X S+ 0 0 0 -4,-1.4 4,-1.9 2,-0.2 -2,-0.2 0.890 109.8 48.2 -72.6 -44.0 31.0 18.0 21.9 93 123 A C H >X S+ 0 0 0 -4,-2.1 4,-1.3 1,-0.2 3,-0.5 0.978 111.0 50.7 -58.1 -58.8 33.0 15.2 20.4 94 124 A D H 3X S+ 0 0 40 -4,-2.5 4,-2.8 1,-0.2 5,-0.3 0.820 114.8 42.5 -44.7 -44.3 30.5 12.6 21.7 95 125 A A H 3X S+ 0 0 5 -4,-1.3 6,-2.3 2,-0.2 4,-1.1 0.748 107.6 57.9 -83.9 -25.7 27.5 14.5 20.3 96 126 A A H << S+ 0 0 0 -4,-1.9 -1,-0.2 -3,-0.5 -2,-0.2 0.752 121.0 30.8 -73.8 -23.3 29.0 15.4 17.0 97 127 A I H < S+ 0 0 0 -4,-1.3 112,-0.3 -5,-0.2 -2,-0.2 0.865 125.2 38.7 -98.6 -53.3 29.5 11.6 16.4 98 128 A R H < S+ 0 0 39 -4,-2.8 91,-2.2 -5,-0.2 -3,-0.2 0.733 136.2 17.2 -78.7 -22.4 26.7 9.8 18.3 99 129 A Y S < S- 0 0 60 -4,-1.1 -1,-0.2 -5,-0.3 -3,-0.2 0.401 95.8-123.4-127.4 -4.9 23.9 12.3 17.5 100 130 A S - 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