==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-MAR-06 2GDN . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR F.WANG,C.CASSIDY,J.C.SACCHETTINI,TB STRUCTURAL GENOMICS . 265 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10796.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 67.5 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 . 35 13.2 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 . 38 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 31.3 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 3 1 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 29 A D > 0 0 143 0, 0.0 4,-1.6 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 11.9 -23.1 10.9 -14.9 2 30 A L H > + 0 0 27 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.890 360.0 58.9 -69.1 -38.4 -22.0 8.6 -12.1 3 31 A A H > S+ 0 0 60 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.893 107.3 48.3 -54.4 -42.6 -24.5 5.8 -13.0 4 32 A D H > S+ 0 0 101 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.884 111.8 48.8 -66.8 -39.7 -22.8 5.6 -16.4 5 33 A R H X S+ 0 0 96 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.893 111.7 48.4 -69.6 -39.8 -19.3 5.5 -15.0 6 34 A F H X S+ 0 0 1 -4,-3.0 4,-2.3 2,-0.2 -2,-0.2 0.906 110.8 51.9 -65.0 -40.0 -20.3 2.7 -12.4 7 35 A A H X S+ 0 0 28 -4,-2.2 4,-2.0 -5,-0.3 -2,-0.2 0.870 107.4 52.6 -61.0 -37.0 -21.9 0.8 -15.3 8 36 A E H X S+ 0 0 78 -4,-1.7 4,-2.6 2,-0.2 -1,-0.2 0.890 108.0 51.6 -66.5 -41.5 -18.6 1.1 -17.3 9 37 A L H X S+ 0 0 5 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.919 107.4 52.6 -60.4 -44.4 -16.7 -0.2 -14.3 10 38 A E H X>S+ 0 0 17 -4,-2.3 5,-2.3 2,-0.2 4,-0.6 0.904 112.2 44.8 -56.4 -44.9 -19.1 -3.2 -14.1 11 39 A R H ><5S+ 0 0 178 -4,-2.0 3,-0.8 3,-0.2 -2,-0.2 0.933 112.2 52.8 -67.2 -41.2 -18.5 -4.0 -17.8 12 40 A R H 3<5S+ 0 0 128 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.872 120.7 31.0 -59.7 -43.2 -14.7 -3.5 -17.4 13 41 A Y H 3<5S- 0 0 20 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.313 103.9-121.9-101.2 8.2 -14.4 -5.9 -14.5 14 42 A D T <<5S+ 0 0 101 -3,-0.8 227,-0.3 -4,-0.6 2,-0.3 0.955 73.3 129.4 43.7 59.4 -17.2 -8.3 -15.5 15 43 A A < - 0 0 18 -5,-2.3 2,-0.5 -6,-0.1 224,-0.2 -0.836 66.5-123.5-137.3 164.8 -18.7 -7.5 -12.1 16 44 A R E -A 238 0A 61 222,-2.7 222,-1.8 -2,-0.3 2,-0.4 -0.982 34.1-163.7-111.3 132.2 -21.7 -6.3 -10.2 17 45 A L E -A 237 0A 0 -2,-0.5 2,-0.4 220,-0.2 220,-0.2 -0.941 10.7-170.2-122.7 136.5 -21.0 -3.2 -8.2 18 46 A G E +A 236 0A 0 218,-3.0 218,-2.7 -2,-0.4 2,-0.4 -0.989 9.5 178.3-126.8 134.6 -23.0 -1.6 -5.3 19 47 A V E +AB 235 32A 0 13,-2.8 13,-2.3 -2,-0.4 2,-0.3 -0.999 7.0 172.7-137.6 133.3 -22.4 1.8 -3.9 20 48 A Y E +AB 234 31A 19 214,-2.4 214,-2.6 -2,-0.4 11,-0.2 -0.964 7.2 172.1-141.2 133.2 -24.0 3.9 -1.2 21 49 A V E - B 0 30A 0 9,-2.3 9,-2.1 -2,-0.3 212,-0.2 -0.974 36.0-126.5-129.4 112.0 -22.9 7.2 0.4 22 50 A P - 0 0 4 0, 0.0 210,-0.2 0, 0.0 -2,-0.0 -0.231 27.5 -99.8 -58.7 150.4 -25.6 8.6 2.7 23 51 A A - 0 0 55 6,-0.1 2,-0.2 208,-0.1 5,-0.2 -0.291 38.0-161.4 -59.4 149.2 -26.9 12.1 2.3 24 52 A T - 0 0 45 3,-2.4 3,-0.3 207,-0.0 5,-0.1 -0.718 41.3 -88.0-121.9 179.9 -25.5 14.8 4.6 25 53 A G S S+ 0 0 91 -2,-0.2 3,-0.1 1,-0.2 -2,-0.1 0.712 130.3 27.5 -63.6 -17.5 -26.8 18.2 5.5 26 54 A T S S+ 0 0 120 1,-0.1 2,-0.3 2,-0.0 -1,-0.2 0.395 117.8 57.8-123.4 -2.6 -25.0 19.6 2.4 27 55 A T S S- 0 0 38 -3,-0.3 -3,-2.4 -5,-0.0 2,-0.2 -0.981 71.6-122.3-135.4 148.7 -24.7 16.6 0.0 28 56 A A - 0 0 80 -2,-0.3 -3,-0.0 -5,-0.2 -2,-0.0 -0.487 42.0 -93.5 -78.8 153.2 -27.1 14.2 -1.8 29 57 A A - 0 0 34 -2,-0.2 2,-0.5 -6,-0.1 -1,-0.1 -0.301 31.0-141.1 -57.8 144.3 -26.9 10.5 -1.4 30 58 A I E +B 21 0A 17 -9,-2.1 -9,-2.3 -3,-0.1 2,-0.4 -0.979 30.5 175.3-106.6 125.4 -24.8 8.6 -3.9 31 59 A E E +B 20 0A 128 -2,-0.5 2,-0.3 -11,-0.2 -11,-0.2 -0.998 21.3 164.2-138.0 138.5 -26.5 5.3 -4.9 32 60 A Y E S-B 19 0A 30 -13,-2.3 -13,-2.8 -2,-0.4 4,-0.1 -0.888 88.3 -23.8-150.2 115.1 -25.8 2.5 -7.3 33 61 A R S > S+ 0 0 96 -2,-0.3 3,-1.7 -15,-0.2 125,-0.1 0.817 88.8 156.8 48.2 34.7 -27.6 -0.9 -6.9 34 62 A A T 3 + 0 0 6 1,-0.3 124,-2.6 -15,-0.2 125,-0.4 0.667 65.8 46.1 -67.1 -19.8 -27.8 0.3 -3.2 35 63 A D T 3 S+ 0 0 117 122,-0.1 2,-0.3 123,-0.1 -1,-0.3 0.314 88.7 106.0-106.2 7.8 -30.8 -1.8 -2.4 36 64 A E S < S- 0 0 68 -3,-1.7 2,-0.2 -4,-0.1 122,-0.1 -0.658 76.6-109.5 -84.0 143.0 -29.5 -5.0 -4.0 37 65 A R + 0 0 77 -2,-0.3 2,-0.3 119,-0.2 119,-0.2 -0.521 38.4 175.6 -74.1 135.2 -28.2 -7.8 -1.7 38 66 A F E -E 155 0B 3 117,-2.8 117,-2.6 -2,-0.2 2,-0.2 -0.975 40.3 -94.9-131.8 148.4 -24.5 -8.6 -1.5 39 67 A A E -E 154 0B 7 -2,-0.3 115,-0.3 115,-0.2 198,-0.2 -0.462 26.3-142.4 -58.8 130.0 -22.7 -11.0 0.7 40 68 A F > + 0 0 0 113,-2.1 3,-1.7 95,-0.2 -1,-0.2 0.889 33.6 171.6 -48.7 -47.2 -21.3 -9.3 3.9 41 69 A C G > S- 0 0 0 102,-0.5 3,-1.4 112,-0.5 4,-0.1 -0.292 72.5 -20.4 43.5-143.0 -18.2 -11.4 3.8 42 70 A S G > S+ 0 0 10 169,-0.3 3,-2.0 1,-0.3 4,-0.3 0.547 119.1 89.3 -67.3 -5.9 -15.9 -9.8 6.5 43 71 A T G X S+ 0 0 0 -3,-1.7 3,-1.3 1,-0.3 -1,-0.3 0.803 75.9 70.5 -60.8 -24.0 -17.6 -6.4 6.6 44 72 A F G <> S+ 0 0 0 -3,-1.4 4,-1.8 1,-0.2 -1,-0.3 0.719 80.1 77.8 -61.0 -22.2 -19.9 -7.9 9.3 45 73 A K H <> S+ 0 0 3 -3,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.789 86.6 58.7 -62.7 -27.6 -16.9 -7.9 11.7 46 74 A A H <> S+ 0 0 0 -3,-1.3 4,-2.0 -4,-0.3 3,-0.2 0.990 112.1 36.3 -66.8 -58.6 -17.3 -4.1 12.3 47 75 A P H > S+ 0 0 1 0, 0.0 4,-2.4 0, 0.0 -2,-0.2 0.771 112.3 63.3 -64.5 -21.0 -20.9 -4.2 13.7 48 76 A L H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.940 104.5 45.5 -64.6 -47.3 -20.0 -7.5 15.4 49 77 A V H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 5,-0.2 0.924 111.2 53.7 -59.6 -43.7 -17.4 -5.7 17.5 50 78 A A H X S+ 0 0 0 -4,-2.0 4,-3.2 1,-0.2 -2,-0.2 0.918 107.1 51.5 -54.8 -44.0 -20.0 -3.0 18.1 51 79 A A H X S+ 0 0 0 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.913 111.7 46.5 -61.3 -44.6 -22.5 -5.6 19.4 52 80 A V H < S+ 0 0 1 -4,-2.0 4,-0.5 2,-0.2 -2,-0.2 0.927 114.3 47.2 -62.7 -46.9 -19.9 -7.1 21.8 53 81 A L H >< S+ 0 0 5 -4,-2.9 3,-1.0 1,-0.2 -2,-0.2 0.923 111.9 51.7 -59.1 -46.2 -19.0 -3.6 23.0 54 82 A H H 3< S+ 0 0 92 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.887 110.2 46.9 -57.7 -42.4 -22.6 -2.6 23.4 55 83 A Q T 3< S+ 0 0 92 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.393 111.3 49.9 -89.6 2.6 -23.7 -5.7 25.5 56 86 A N S < S- 0 0 38 -3,-1.0 5,-0.0 -4,-0.5 2,-0.0 -0.976 81.1-103.8-141.2 152.2 -20.8 -5.7 28.0 57 87 A P > - 0 0 83 0, 0.0 3,-1.8 0, 0.0 4,-0.3 -0.298 43.5-106.5 -63.3 159.0 -18.8 -3.5 30.5 58 88 A L G > S+ 0 0 72 1,-0.3 3,-2.2 2,-0.2 4,-0.3 0.834 119.1 69.6 -53.6 -34.9 -15.3 -2.3 29.4 59 89 A T G > S+ 0 0 104 1,-0.3 3,-1.4 2,-0.2 -1,-0.3 0.752 83.4 71.5 -61.0 -22.6 -13.9 -4.8 31.9 60 90 A H G X S+ 0 0 8 -3,-1.8 3,-1.9 1,-0.3 29,-0.5 0.800 82.6 71.5 -61.8 -27.7 -15.2 -7.6 29.5 61 91 A L G < S+ 0 0 28 -3,-2.2 29,-2.6 -4,-0.3 30,-0.4 0.728 94.0 55.7 -62.3 -19.6 -12.4 -6.6 27.1 62 92 A D G < S+ 0 0 123 -3,-1.4 2,-0.4 -4,-0.3 -1,-0.3 0.346 77.8 116.4 -98.6 5.5 -9.9 -8.1 29.5 63 93 A K < - 0 0 98 -3,-1.9 26,-2.0 -4,-0.1 2,-0.4 -0.634 64.8-131.6 -73.8 124.7 -11.5 -11.6 29.7 64 94 A L E -F 88 0C 96 -2,-0.4 2,-0.5 24,-0.2 24,-0.3 -0.678 18.0-159.0 -82.8 128.3 -9.2 -14.2 28.3 65 95 A I E -F 87 0C 38 22,-2.8 22,-2.4 -2,-0.4 2,-0.3 -0.908 4.4-155.8-107.9 131.7 -10.7 -16.6 25.8 66 96 A T + 0 0 107 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.819 20.7 161.2-106.9 145.4 -9.0 -20.0 25.2 67 97 A Y - 0 0 8 16,-0.4 2,-0.3 -2,-0.3 19,-0.1 -0.941 27.2-118.7-152.9 173.1 -9.4 -22.0 22.0 68 98 A T > - 0 0 75 -2,-0.3 3,-1.6 1,-0.1 4,-0.4 -0.755 31.1-104.5-118.5 165.6 -7.7 -24.8 20.0 69 99 A S G > S+ 0 0 76 1,-0.3 3,-1.1 -2,-0.3 -1,-0.1 0.791 120.1 62.0 -53.2 -29.5 -6.0 -25.3 16.7 70 100 A D G 3 S+ 0 0 150 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.744 92.8 62.8 -74.7 -21.3 -9.2 -27.1 15.6 71 101 A D G < S+ 0 0 62 -3,-1.6 2,-0.9 1,-0.1 -1,-0.3 0.587 78.9 100.8 -72.2 -14.2 -11.3 -23.9 16.2 72 102 A I < + 0 0 28 -3,-1.1 4,-0.1 -4,-0.4 -1,-0.1 -0.712 39.3 147.5 -85.9 109.3 -9.2 -22.3 13.4 73 103 A R + 0 0 117 -2,-0.9 2,-0.2 67,-0.1 -1,-0.1 0.391 56.6 25.8-100.9 -19.7 -11.6 -22.5 10.3 74 104 A S S S- 0 0 21 66,-0.1 2,-0.3 67,-0.1 29,-0.2 -0.790 105.3 -48.0 158.2 130.4 -10.9 -19.6 8.4 75 105 A I + 0 0 146 -2,-0.2 27,-2.8 27,-0.1 28,-0.2 -0.446 60.3 164.6 -58.3 119.5 -8.2 -16.9 7.6 76 106 A S > + 0 0 5 25,-0.3 4,-2.3 -2,-0.3 5,-0.2 -0.582 15.0 175.2-145.0 72.2 -7.0 -15.9 11.0 77 107 A P T 4 S+ 0 0 58 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.762 85.5 30.0 -60.9 -28.7 -3.7 -13.9 10.9 78 108 A V T >4 S+ 0 0 30 2,-0.1 3,-2.0 17,-0.1 4,-0.3 0.896 115.9 53.8 -94.1 -51.7 -3.7 -13.2 14.6 79 109 A A G >4 S+ 0 0 0 1,-0.3 3,-1.7 2,-0.2 4,-0.2 0.817 97.7 67.9 -57.9 -32.3 -5.5 -16.2 16.2 80 110 A Q G 3< S+ 0 0 108 -4,-2.3 3,-0.4 1,-0.3 -1,-0.3 0.769 102.5 46.3 -56.9 -27.6 -3.2 -18.6 14.5 81 111 A Q G < S+ 0 0 162 -3,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.377 108.8 54.9 -97.7 2.9 -0.3 -17.4 16.7 82 112 A H <> + 0 0 67 -3,-1.7 4,-2.7 -4,-0.3 -15,-0.2 0.088 62.0 113.1-129.1 25.6 -2.1 -17.4 20.0 83 113 A V T 4 S+ 0 0 43 -3,-0.4 -16,-0.4 1,-0.2 -1,-0.1 0.922 84.2 47.0 -59.1 -45.0 -3.5 -21.0 20.5 84 114 A Q T 4 S+ 0 0 200 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.878 124.0 31.0 -66.9 -38.4 -1.1 -21.6 23.4 85 115 A T T 4 S- 0 0 84 1,-0.2 -2,-0.2 -4,-0.1 -1,-0.2 0.748 97.6-137.6 -94.6 -26.8 -1.9 -18.4 25.2 86 116 A G < - 0 0 1 -4,-2.7 2,-0.3 -7,-0.1 -20,-0.2 -0.247 18.3-105.2 83.0 175.0 -5.5 -17.5 24.3 87 117 A M E -F 65 0C 2 -22,-2.4 -22,-2.8 -2,-0.1 2,-0.1 -0.996 23.0-119.6-139.3 143.0 -6.7 -14.0 23.4 88 118 A T E > -F 64 0C 29 -2,-0.3 4,-2.6 -24,-0.3 -24,-0.2 -0.398 32.5-107.8 -74.9 160.5 -8.7 -11.5 25.4 89 119 A I H > S+ 0 0 0 -26,-2.0 4,-2.6 -29,-0.5 -28,-0.2 0.919 123.8 51.3 -50.9 -45.1 -12.0 -10.2 24.1 90 120 A G H > S+ 0 0 13 -29,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.901 109.2 48.8 -60.1 -42.2 -10.3 -6.9 23.4 91 121 A Q H > S+ 0 0 97 -30,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.871 110.6 52.0 -65.8 -36.2 -7.5 -8.6 21.4 92 122 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.913 109.5 48.6 -66.2 -44.0 -10.2 -10.6 19.5 93 123 A C H X S+ 0 0 0 -4,-2.6 4,-2.0 2,-0.2 5,-0.3 0.931 112.3 49.1 -57.2 -49.1 -12.0 -7.3 18.6 94 124 A D H X S+ 0 0 37 -4,-2.5 4,-3.1 1,-0.2 5,-0.4 0.947 115.4 43.7 -55.5 -49.7 -8.7 -5.8 17.5 95 125 A A H X S+ 0 0 1 -4,-2.6 6,-2.1 1,-0.2 4,-1.7 0.870 109.3 56.2 -67.0 -40.1 -7.9 -8.8 15.3 96 126 A A H < S+ 0 0 0 -4,-2.7 -1,-0.2 4,-0.3 -2,-0.2 0.891 120.5 30.0 -62.6 -39.9 -11.4 -9.2 13.9 97 127 A I H < S+ 0 0 0 -4,-2.0 112,-0.3 -5,-0.2 -2,-0.2 0.950 125.6 38.6 -83.6 -54.6 -11.3 -5.6 12.6 98 128 A R H < S+ 0 0 39 -4,-3.1 91,-1.9 -5,-0.3 92,-0.2 0.743 134.3 21.0 -76.9 -25.3 -7.6 -4.9 11.8 99 129 A Y S < S- 0 0 85 -4,-1.7 -1,-0.2 -5,-0.4 3,-0.2 0.226 99.4-123.7-123.0 8.7 -6.6 -8.3 10.4 100 130 A S - 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