==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-MAY-11 3RXW . COMPND 2 MOLECULE: CARBEPENEM-HYDROLYZING BETA-LACTAMASE KPC; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR W.KE,F.VAN DEN AKKER . 265 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11126.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 69.4 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 . 38 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 9 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 86 32.5 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 0 1 0 0 0 0 2 2 2 1 1 0 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 0 1 0 0 2 1 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 26 A T 0 0 169 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 155.6 19.8 24.2 30.7 2 27 A N > + 0 0 89 1,-0.1 4,-0.7 2,-0.0 3,-0.2 -0.837 360.0 173.1-124.5 93.7 18.8 20.6 29.7 3 28 A L T >4 S+ 0 0 121 -2,-0.5 3,-0.8 1,-0.2 -1,-0.1 0.876 79.3 59.0 -69.3 -36.1 21.6 18.2 30.4 4 29 A V T 34 S+ 0 0 90 1,-0.2 4,-0.4 2,-0.1 -1,-0.2 0.860 105.9 51.3 -56.9 -39.0 19.6 15.1 29.5 5 30 A A T >> S+ 0 0 10 -3,-0.2 4,-2.2 1,-0.2 3,-0.7 0.660 84.7 88.0 -73.5 -22.3 19.0 16.6 26.0 6 31 A E H S+ 0 0 56 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.852 111.7 51.3 -65.3 -31.2 23.5 13.8 23.7 8 33 A F H <> S+ 0 0 5 -3,-0.7 4,-2.5 -4,-0.4 5,-0.2 0.895 109.0 50.2 -68.2 -41.9 20.4 14.1 21.5 9 34 A A H X S+ 0 0 22 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.910 111.7 48.3 -62.7 -41.5 21.4 17.5 20.2 10 35 A K H X S+ 0 0 126 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.927 111.3 51.1 -64.8 -43.7 24.9 16.2 19.4 11 36 A L H X S+ 0 0 30 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.915 111.8 44.9 -59.1 -46.2 23.4 13.2 17.6 12 37 A E H X>S+ 0 0 7 -4,-2.5 5,-2.0 2,-0.2 4,-1.8 0.864 111.1 54.3 -71.8 -33.3 21.0 15.3 15.4 13 38 A Q H <5S+ 0 0 137 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.935 110.6 45.8 -63.8 -43.2 23.8 17.8 14.6 14 39 A D H <5S+ 0 0 116 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.860 112.9 51.5 -64.8 -35.6 26.0 15.0 13.4 15 40 A F H <5S- 0 0 35 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.802 110.0-126.3 -69.4 -30.7 23.1 13.5 11.5 16 41 A G T <5S+ 0 0 41 -4,-1.8 2,-0.2 1,-0.3 -3,-0.2 0.753 76.9 48.3 87.5 27.5 22.4 16.9 9.8 17 42 A G S -A 232 0A 28 5,-2.8 4,-2.5 -2,-0.4 5,-0.2 -0.876 14.6-158.7 -89.3 110.1 8.4 3.8 31.4 26 51 A T T 4 S+ 0 0 44 205,-2.2 -1,-0.1 -2,-0.8 206,-0.1 0.624 85.4 56.3 -71.2 -11.2 4.8 2.5 32.1 27 52 A G T 4 S+ 0 0 51 204,-0.3 -1,-0.2 203,-0.2 205,-0.1 0.926 124.2 16.2 -78.8 -49.4 5.8 1.3 35.6 28 53 A S T 4 S- 0 0 71 236,-0.2 -2,-0.2 2,-0.1 3,-0.1 0.622 94.8-121.9-102.7 -20.1 7.2 4.5 37.1 29 54 A G < + 0 0 43 -4,-2.5 -3,-0.1 1,-0.3 2,-0.0 0.433 59.1 152.0 83.7 0.8 5.9 7.1 34.8 30 55 A A - 0 0 27 -5,-0.2 -5,-2.8 -6,-0.1 2,-0.3 -0.330 23.7-168.2 -62.0 145.1 9.4 8.3 34.0 31 56 A T E -B 24 0A 65 -7,-0.2 2,-0.4 231,-0.1 -7,-0.2 -0.934 23.5-152.7-134.3 159.6 9.9 9.8 30.6 32 57 A V E -B 23 0A 4 -9,-2.0 -9,-2.2 -2,-0.3 2,-0.4 -0.995 24.0-175.4-127.7 133.2 12.6 11.0 28.2 33 58 A S E +B 22 0A 55 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.994 17.6 163.5-137.6 126.3 11.7 13.8 25.8 34 59 A Y E S-B 21 0A 31 -13,-2.6 -13,-3.0 -2,-0.4 -2,-0.0 -0.918 87.3 -24.7-144.5 114.4 13.6 15.5 22.9 35 60 A R S > S+ 0 0 87 -2,-0.3 3,-1.4 -15,-0.2 123,-0.1 0.854 90.5 159.2 50.4 37.2 11.6 17.6 20.4 36 61 A A T 3 + 0 0 4 1,-0.3 122,-2.8 -15,-0.2 123,-0.4 0.712 63.9 43.3 -70.0 -23.0 8.8 15.3 21.6 37 62 A E T 3 S+ 0 0 137 120,-0.2 -1,-0.3 119,-0.1 2,-0.2 0.351 88.8 107.8-106.6 5.0 6.0 17.6 20.6 38 63 A E S < S- 0 0 63 -3,-1.4 2,-0.3 1,-0.1 120,-0.2 -0.543 74.1-109.5 -77.0 151.1 7.3 18.6 17.1 39 64 A R + 0 0 94 -2,-0.2 117,-0.2 117,-0.2 110,-0.1 -0.582 37.6 175.2 -82.4 140.3 5.6 17.1 14.0 40 65 A F E -E 155 0B 1 115,-2.8 115,-2.1 -2,-0.3 199,-0.1 -0.979 40.6 -91.7-135.8 149.5 7.4 14.6 11.9 41 66 A P E -E 154 0B 13 0, 0.0 113,-0.3 0, 0.0 197,-0.2 -0.366 25.9-146.6 -60.1 137.8 6.1 12.7 8.9 42 67 A L > + 0 0 0 111,-2.6 3,-1.9 93,-0.2 112,-0.1 0.832 30.3 174.6 -68.7 -36.7 4.5 9.3 9.8 43 68 A a G > S- 0 0 0 110,-0.6 3,-1.5 100,-0.4 -1,-0.1 -0.258 71.1 -20.3 52.8-145.8 5.6 7.7 6.6 44 69 A S G > S+ 0 0 0 1,-0.3 3,-2.0 2,-0.1 4,-0.3 0.550 120.4 89.6 -67.6 -8.1 4.8 3.9 6.7 45 70 A S G X> S+ 0 0 0 -3,-1.9 3,-1.1 1,-0.3 4,-0.7 0.731 70.7 74.7 -65.8 -15.8 4.5 4.0 10.5 46 71 A F H <> S+ 0 0 0 -3,-1.5 4,-2.3 1,-0.2 -1,-0.3 0.777 78.9 75.8 -60.7 -23.5 0.8 4.9 10.0 47 72 A K H <> S+ 0 0 1 -3,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.774 88.2 56.7 -67.2 -26.6 0.2 1.3 9.1 48 73 A G H <> S+ 0 0 0 -3,-1.1 4,-2.0 -4,-0.3 -1,-0.2 0.958 110.2 43.4 -64.7 -49.4 0.5 0.1 12.7 49 74 A F H X S+ 0 0 0 -4,-0.7 4,-2.3 1,-0.2 -2,-0.2 0.857 110.0 58.8 -63.3 -34.5 -2.3 2.5 13.8 50 75 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.931 105.4 48.1 -55.8 -49.2 -4.2 1.4 10.7 51 76 A A H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.897 110.2 52.2 -61.9 -40.3 -4.1 -2.2 11.9 52 77 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.899 108.2 51.2 -61.5 -40.4 -5.3 -1.1 15.3 53 78 A A H X S+ 0 0 2 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.889 109.9 49.8 -64.5 -39.7 -8.2 0.7 13.8 54 79 A V H X S+ 0 0 5 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.922 109.4 51.6 -63.5 -45.1 -9.2 -2.4 11.8 55 80 A L H X S+ 0 0 0 -4,-2.5 4,-0.9 2,-0.2 -2,-0.2 0.912 107.8 52.5 -57.9 -41.8 -9.0 -4.4 15.0 56 81 A A H >< S+ 0 0 13 -4,-2.4 3,-1.0 1,-0.2 4,-0.5 0.941 110.5 47.2 -60.2 -46.4 -11.3 -1.9 16.7 57 82 A R H >X S+ 0 0 98 -4,-2.2 3,-1.4 1,-0.2 4,-0.6 0.874 103.8 63.0 -60.7 -35.4 -13.8 -2.3 13.9 58 83 A S H 3< S+ 0 0 17 -4,-2.3 6,-0.3 1,-0.3 -1,-0.2 0.710 90.8 67.8 -67.5 -19.4 -13.5 -6.1 14.1 59 84 A Q T << S+ 0 0 74 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.804 109.6 33.9 -65.6 -31.3 -14.9 -6.0 17.6 60 85 A Q T <4 S+ 0 0 141 -3,-1.4 2,-0.5 -4,-0.5 -1,-0.2 0.402 110.9 66.5-107.3 -0.3 -18.3 -4.9 16.3 61 86 A Q S >< S- 0 0 90 -4,-0.6 3,-2.2 -3,-0.2 4,-0.3 -0.909 84.5-131.4-128.2 100.8 -18.4 -6.8 13.0 62 87 A A T 3 S+ 0 0 110 -2,-0.5 -3,-0.1 1,-0.3 -2,-0.1 -0.256 86.6 1.3 -61.0 126.9 -18.5 -10.6 13.5 63 88 A G T 3 S+ 0 0 37 -5,-0.2 4,-0.5 1,-0.0 3,-0.3 0.568 86.9 132.1 75.9 8.6 -16.0 -12.4 11.4 64 89 A L S X S+ 0 0 25 -3,-2.2 3,-1.7 -6,-0.3 29,-0.5 0.944 73.1 49.2 -55.2 -49.9 -14.5 -9.3 9.9 65 90 A L T 3 S+ 0 0 12 -4,-0.3 29,-2.5 1,-0.3 30,-0.3 0.807 112.1 50.0 -61.8 -28.0 -10.9 -10.3 10.6 66 91 A D T 3 S+ 0 0 124 -3,-0.3 -1,-0.3 27,-0.2 -2,-0.2 0.456 84.1 117.6 -86.6 -3.5 -11.6 -13.7 9.0 67 92 A T < - 0 0 54 -3,-1.7 26,-1.4 -4,-0.5 2,-0.2 -0.516 63.3-131.2 -74.4 124.6 -13.2 -12.3 5.9 68 93 A P E -G 92 0C 64 0, 0.0 2,-0.6 0, 0.0 24,-0.3 -0.555 13.9-154.2 -73.7 135.5 -11.3 -13.1 2.6 69 94 A I E -G 91 0C 36 22,-3.0 22,-1.9 -2,-0.2 2,-1.1 -0.964 1.9-161.8-110.5 115.0 -10.6 -10.1 0.3 70 95 A R + 0 0 201 -2,-0.6 2,-0.1 20,-0.2 17,-0.1 -0.674 23.6 176.1 -99.5 77.8 -10.3 -11.2 -3.3 71 96 A Y - 0 0 22 -2,-1.1 2,-0.2 1,-0.1 19,-0.1 -0.352 18.0-135.4 -80.0 160.0 -8.5 -8.2 -4.7 72 97 A G > - 0 0 32 -2,-0.1 3,-1.8 1,-0.0 4,-0.4 -0.504 34.7 -87.3-105.5-179.4 -7.2 -7.8 -8.3 73 98 A K G > S+ 0 0 160 1,-0.3 3,-1.4 2,-0.2 -2,-0.0 0.779 119.9 70.6 -55.7 -31.3 -4.0 -6.5 -9.9 74 99 A N G 3 S+ 0 0 156 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.728 93.4 57.6 -62.8 -20.1 -5.4 -3.0 -9.9 75 100 A A G < S+ 0 0 22 -3,-1.8 -1,-0.3 8,-0.1 -2,-0.2 0.665 88.1 98.2 -79.5 -20.1 -5.0 -3.0 -6.0 76 101 A L < + 0 0 41 -3,-1.4 3,-0.0 -4,-0.4 -4,-0.0 -0.438 45.4 167.1 -76.0 143.7 -1.3 -3.7 -6.3 77 102 A V - 0 0 46 -2,-0.1 30,-0.3 1,-0.0 29,-0.2 -0.904 48.9 -59.6-142.3 168.7 1.3 -0.9 -6.0 78 103 A P S S+ 0 0 76 0, 0.0 28,-0.2 0, 0.0 -1,-0.0 -0.208 118.9 26.1 -55.3 146.7 5.1 -0.9 -5.6 79 104 A W S S+ 0 0 143 1,-0.1 27,-2.4 27,-0.1 3,-0.1 0.957 77.9 128.9 61.8 57.7 6.4 -2.7 -2.4 80 105 A S > + 0 0 10 25,-0.3 4,-2.7 26,-0.2 5,-0.3 -0.474 19.5 155.0-129.0 57.7 3.4 -5.0 -1.9 81 106 A P H > S+ 0 0 64 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.836 73.6 41.4 -66.1 -33.7 5.4 -8.3 -1.6 82 107 A I H > S+ 0 0 28 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.929 114.9 49.9 -77.7 -45.4 2.7 -10.2 0.4 83 108 A S H 4 S+ 0 0 0 1,-0.2 4,-0.3 2,-0.2 7,-0.2 0.874 112.4 48.4 -58.0 -41.7 -0.3 -8.9 -1.6 84 109 A E H >< S+ 0 0 121 -4,-2.7 3,-1.1 1,-0.2 4,-0.3 0.927 110.1 52.5 -64.4 -42.5 1.5 -9.9 -4.9 85 110 A K H 3< S+ 0 0 138 -4,-1.4 3,-0.3 -5,-0.3 -2,-0.2 0.865 117.5 37.0 -59.9 -40.3 2.4 -13.3 -3.5 86 111 A Y T >X S+ 0 0 85 -4,-2.1 4,-3.4 1,-0.2 3,-1.4 0.270 83.1 110.3 -99.9 12.3 -1.2 -14.0 -2.5 87 112 A L T <4 S+ 0 0 43 -3,-1.1 -1,-0.2 -4,-0.3 -2,-0.1 0.899 84.1 43.4 -51.1 -46.0 -2.9 -12.3 -5.5 88 113 A T T 34 S+ 0 0 142 -4,-0.3 -1,-0.3 -3,-0.3 -2,-0.1 0.568 123.4 40.5 -80.0 -7.6 -4.0 -15.6 -7.0 89 114 A T T <4 S- 0 0 107 -3,-1.4 -2,-0.2 1,-0.1 -1,-0.2 0.780 98.1-134.6-104.7 -39.4 -5.1 -16.7 -3.5 90 115 A G < - 0 0 9 -4,-3.4 2,-0.3 -7,-0.2 -20,-0.2 -0.184 17.1-118.8 87.1 163.5 -6.8 -13.7 -1.8 91 116 A M E -G 69 0C 4 -22,-1.9 -22,-3.0 -2,-0.1 -20,-0.1 -0.998 13.7-119.1-139.3 145.3 -6.1 -12.6 1.8 92 117 A T E > -G 68 0C 31 -2,-0.3 4,-2.7 -24,-0.3 5,-0.2 -0.347 35.5-107.2 -73.4 162.5 -8.2 -12.3 5.0 93 118 A V H > S+ 0 0 3 -26,-1.4 4,-2.4 -29,-0.5 -27,-0.2 0.901 123.7 52.3 -56.3 -40.1 -8.5 -8.9 6.7 94 119 A A H > S+ 0 0 23 -29,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.905 109.2 48.3 -61.2 -44.0 -6.2 -10.3 9.4 95 120 A E H > S+ 0 0 98 -30,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.885 111.5 50.1 -65.4 -39.2 -3.6 -11.4 6.9 96 121 A L H X S+ 0 0 2 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.918 111.4 49.6 -62.2 -41.6 -3.8 -7.9 5.2 97 122 A S H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.933 111.6 47.2 -63.9 -46.6 -3.3 -6.3 8.6 98 123 A A H X S+ 0 0 15 -4,-2.6 4,-3.1 1,-0.2 5,-0.3 0.889 112.3 50.7 -62.0 -39.7 -0.3 -8.4 9.4 99 124 A A H X S+ 0 0 4 -4,-2.4 6,-2.0 2,-0.2 4,-1.9 0.905 109.5 50.4 -65.6 -41.3 1.2 -7.7 6.0 100 125 A A H < S+ 0 0 0 -4,-2.5 4,-0.5 4,-0.3 -2,-0.2 0.914 119.7 36.9 -60.9 -41.3 0.8 -4.0 6.4 101 126 A V H < S+ 0 0 0 -4,-2.2 108,-0.3 -5,-0.2 -2,-0.2 0.924 125.2 34.9 -76.7 -45.8 2.4 -4.1 9.8 102 127 A Q H < S+ 0 0 38 -4,-3.1 87,-2.0 -5,-0.2 88,-0.2 0.692 134.7 20.2 -93.4 -21.5 5.2 -6.7 9.3 103 128 A Y S < S- 0 0 94 -4,-1.9 -1,-0.2 -5,-0.3 3,-0.2 0.245 96.2-122.3-126.2 2.9 6.2 -6.1 5.7 104 129 A S - 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