==== 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 3RXX . COMPND 2 MOLECULE: CARBEPENEM-HYDROLYZING BETA-LACTAMASE KPC; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR W.KE,F.VAN DEN AKKER . 263 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11005.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 70.7 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 . 39 14.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 8 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 86 32.7 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 1 3 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 1 2 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 27 A N > 0 0 145 0, 0.0 4,-0.8 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 91.3 -18.3 20.7 -31.0 2 28 A L T >4 + 0 0 139 1,-0.2 3,-0.6 2,-0.2 0, 0.0 0.855 360.0 59.4 -66.1 -35.0 -21.2 18.3 -31.7 3 29 A V T 34 S+ 0 0 93 1,-0.2 4,-0.4 2,-0.1 -1,-0.2 0.861 106.5 50.1 -58.9 -37.4 -19.1 15.2 -30.9 4 30 A A T >> S+ 0 0 11 -3,-0.4 4,-2.2 1,-0.2 3,-0.8 0.691 87.0 85.8 -75.7 -22.2 -18.6 16.6 -27.4 5 31 A E H S+ 0 0 58 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.864 111.1 50.5 -61.3 -31.6 -23.2 13.9 -25.4 7 33 A F H <> S+ 0 0 5 -3,-0.8 4,-2.5 -4,-0.4 -2,-0.2 0.900 109.7 50.3 -69.6 -40.6 -20.2 14.0 -23.0 8 34 A A H X S+ 0 0 22 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.918 111.5 47.7 -61.4 -45.8 -21.3 17.4 -21.7 9 35 A K H X S+ 0 0 109 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.927 111.9 51.6 -61.4 -43.5 -24.8 16.1 -21.1 10 36 A L H X S+ 0 0 29 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.916 111.8 43.9 -60.9 -44.7 -23.4 13.1 -19.3 11 37 A E H X>S+ 0 0 7 -4,-2.5 5,-2.2 2,-0.2 4,-1.8 0.842 111.7 54.8 -73.7 -29.9 -21.1 15.1 -16.9 12 38 A Q H <5S+ 0 0 130 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.925 110.4 44.9 -66.5 -43.9 -23.9 17.6 -16.2 13 39 A D H <5S+ 0 0 113 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.863 113.8 51.5 -63.8 -37.9 -26.3 14.7 -15.2 14 40 A F H <5S- 0 0 36 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.820 110.3-127.1 -66.6 -33.5 -23.4 13.2 -13.2 15 41 A G T <5S+ 0 0 40 -4,-1.8 2,-0.2 1,-0.3 -3,-0.2 0.742 75.5 46.8 86.5 29.6 -22.8 16.6 -11.4 16 42 A G S -A 231 0A 6 5,-2.7 4,-2.4 -2,-0.4 5,-0.2 -0.898 12.9-159.0 -93.8 114.5 -8.0 3.5 -32.5 25 51 A T T 4 S+ 0 0 48 205,-2.3 206,-0.1 -2,-0.7 -1,-0.1 0.597 86.7 55.1 -75.9 -8.3 -4.5 2.2 -33.2 26 52 A G T 4 S+ 0 0 51 204,-0.3 -1,-0.2 203,-0.3 205,-0.1 0.886 123.9 19.2 -84.1 -46.3 -5.6 0.9 -36.7 27 53 A S T 4 S- 0 0 64 236,-0.3 -2,-0.2 2,-0.1 3,-0.1 0.640 94.6-125.4 -98.8 -21.3 -7.0 4.1 -38.1 28 54 A G < + 0 0 58 -4,-2.4 -3,-0.1 1,-0.3 2,-0.0 0.446 59.1 150.4 80.1 1.6 -5.4 6.8 -35.9 29 55 A A - 0 0 24 234,-0.3 -5,-2.7 -5,-0.2 2,-0.3 -0.327 24.6-169.0 -61.6 145.0 -8.9 8.1 -35.1 30 56 A T E -B 23 0A 72 -7,-0.2 2,-0.4 231,-0.1 -7,-0.2 -0.926 21.2-152.7-134.9 161.1 -9.4 9.7 -31.7 31 57 A V E -B 22 0A 4 -9,-1.9 -9,-2.1 -2,-0.3 2,-0.4 -0.994 21.5-174.5-131.3 133.6 -12.2 10.9 -29.4 32 59 A S E +B 21 0A 56 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.992 17.3 163.3-137.5 127.8 -11.4 13.6 -26.9 33 60 A Y E S-B 20 0A 31 -13,-2.6 -13,-3.0 -2,-0.4 -2,-0.0 -0.903 87.5 -24.6-145.6 114.2 -13.3 15.3 -24.1 34 61 A R S > S+ 0 0 86 -2,-0.3 3,-1.5 -15,-0.2 123,-0.1 0.841 90.6 158.4 51.0 34.4 -11.5 17.3 -21.5 35 62 A A T 3 + 0 0 3 1,-0.3 122,-2.8 -15,-0.2 123,-0.4 0.695 63.6 43.6 -65.6 -23.0 -8.7 15.0 -22.6 36 63 A E T 3 S+ 0 0 140 120,-0.2 -1,-0.3 119,-0.1 2,-0.2 0.295 89.0 106.1-110.0 8.1 -5.8 17.3 -21.4 37 64 A E S < S- 0 0 65 -3,-1.5 2,-0.3 1,-0.1 120,-0.1 -0.605 74.9-107.5 -81.7 150.3 -7.3 18.3 -18.0 38 65 A R + 0 0 94 -2,-0.2 117,-0.2 117,-0.2 110,-0.1 -0.576 37.2 176.4 -79.4 138.5 -5.8 16.8 -14.8 39 66 A F E -E 154 0B 0 115,-2.7 115,-2.0 -2,-0.3 199,-0.1 -0.980 40.4 -93.8-133.8 146.3 -7.7 14.2 -12.8 40 67 A P E -E 153 0B 13 0, 0.0 113,-0.3 0, 0.0 197,-0.2 -0.366 26.0-145.5 -58.6 136.5 -6.5 12.3 -9.7 41 68 A L > + 0 0 0 111,-2.7 3,-1.8 93,-0.2 112,-0.1 0.860 31.1 172.7 -66.4 -38.9 -4.9 8.9 -10.6 42 69 A a G > S- 0 0 0 110,-0.6 3,-1.5 100,-0.4 4,-0.1 -0.290 72.8 -19.0 50.2-143.4 -6.2 7.2 -7.4 43 70 A S G > S+ 0 0 12 1,-0.3 3,-2.1 2,-0.1 4,-0.3 0.585 121.0 88.6 -68.2 -9.5 -5.5 3.5 -7.7 44 71 A S G X> S+ 0 0 0 -3,-1.8 3,-1.2 1,-0.3 4,-0.7 0.728 72.1 73.0 -62.8 -19.1 -5.0 3.7 -11.4 45 72 A F H <> S+ 0 0 0 -3,-1.5 4,-2.5 1,-0.2 -1,-0.3 0.773 79.7 77.3 -62.1 -24.2 -1.3 4.5 -10.8 46 73 A K H <> S+ 0 0 0 -3,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.774 88.5 55.3 -60.6 -30.3 -0.9 0.8 -9.8 47 74 A G H <> S+ 0 0 0 -3,-1.2 4,-2.0 -4,-0.3 -1,-0.2 0.960 111.0 42.8 -63.7 -52.2 -0.9 -0.3 -13.5 48 75 A F H X S+ 0 0 0 -4,-0.7 4,-2.5 1,-0.2 -2,-0.2 0.866 110.4 59.1 -64.5 -32.5 2.0 2.1 -14.4 49 76 A L H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.950 105.7 47.2 -56.9 -50.7 3.7 1.0 -11.1 50 77 A A H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.900 110.7 52.8 -59.9 -40.1 3.7 -2.6 -12.4 51 78 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.899 108.0 50.7 -62.9 -41.6 5.0 -1.5 -15.8 52 79 A A H X S+ 0 0 4 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.894 110.0 49.9 -64.0 -40.4 7.9 0.4 -14.0 53 80 A V H X S+ 0 0 3 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.935 109.7 51.5 -61.4 -45.4 8.8 -2.8 -12.0 54 81 A L H X S+ 0 0 0 -4,-2.7 4,-1.0 1,-0.2 -2,-0.2 0.906 107.1 53.3 -58.7 -42.5 8.7 -4.8 -15.2 55 82 A A H >< S+ 0 0 15 -4,-2.3 3,-0.6 1,-0.2 4,-0.5 0.909 110.5 46.8 -58.4 -43.3 11.1 -2.3 -16.8 56 83 A R H >X S+ 0 0 101 -4,-1.9 3,-1.6 1,-0.2 4,-1.2 0.877 103.6 63.0 -63.9 -38.8 13.5 -2.7 -13.9 57 84 A S H 3< S+ 0 0 18 -4,-2.4 6,-0.3 1,-0.3 -1,-0.2 0.729 91.4 66.4 -64.1 -22.5 13.2 -6.5 -14.0 58 85 A Q T << S+ 0 0 73 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.830 112.0 32.7 -61.6 -33.8 14.8 -6.4 -17.5 59 86 A Q T <4 S+ 0 0 157 -3,-1.6 2,-0.6 -4,-0.5 -2,-0.2 0.567 110.8 66.9-101.9 -14.4 18.1 -5.2 -16.0 60 87 A Q S >< S- 0 0 83 -4,-1.2 3,-2.2 0, 0.0 4,-0.3 -0.899 86.0-127.3-118.3 103.5 18.0 -7.0 -12.6 61 88 A A T 3 S- 0 0 109 -2,-0.6 -3,-0.1 1,-0.3 -2,-0.1 -0.194 87.4 -1.3 -60.1 126.8 18.3 -10.8 -13.0 62 89 A G T 3> S+ 0 0 38 -5,-0.2 4,-0.7 1,-0.0 3,-0.4 0.566 87.8 135.5 72.8 9.9 15.6 -12.7 -11.1 63 90 A L T X4 S+ 0 0 10 -3,-2.2 3,-1.5 -6,-0.3 29,-0.5 0.935 71.5 47.4 -53.8 -50.0 13.9 -9.5 -9.8 64 91 A L T 34 S+ 0 0 12 -4,-0.3 29,-2.6 1,-0.3 30,-0.3 0.803 113.0 50.5 -65.9 -24.9 10.4 -10.6 -10.6 65 92 A D T 34 S+ 0 0 125 -3,-0.4 -1,-0.3 27,-0.2 -2,-0.2 0.499 84.3 118.8 -86.6 -7.2 11.0 -14.0 -9.0 66 93 A T << - 0 0 55 -3,-1.5 26,-1.3 -4,-0.7 2,-0.3 -0.469 63.9-129.4 -70.3 123.6 12.4 -12.5 -5.8 67 94 A P E -G 91 0C 64 0, 0.0 2,-0.6 0, 0.0 24,-0.3 -0.527 15.0-154.9 -71.0 131.6 10.5 -13.3 -2.6 68 95 A I E -G 90 0C 35 22,-2.8 22,-1.9 -2,-0.3 2,-1.1 -0.950 3.2-163.6-107.5 114.1 9.6 -10.3 -0.5 69 96 A R + 0 0 199 -2,-0.6 17,-0.1 20,-0.2 22,-0.0 -0.625 23.1 179.2 -98.1 72.2 9.2 -11.3 3.2 70 97 A Y - 0 0 18 -2,-1.1 2,-0.2 20,-0.1 19,-0.1 -0.312 17.5-133.9 -72.3 156.1 7.3 -8.2 4.3 71 98 A G > - 0 0 31 -2,-0.0 3,-1.9 1,-0.0 4,-0.3 -0.486 33.8 -91.7-102.1 177.2 6.1 -7.7 7.9 72 99 A K G > S+ 0 0 173 1,-0.3 3,-1.6 2,-0.2 -2,-0.0 0.771 119.9 73.4 -59.2 -24.5 2.8 -6.5 9.3 73 100 A N G 3 S+ 0 0 151 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.656 91.5 57.4 -61.9 -18.9 4.3 -3.0 9.3 74 101 A A G < S+ 0 0 21 -3,-1.9 -1,-0.3 8,-0.1 -2,-0.2 0.619 85.9 106.5 -84.0 -16.3 3.9 -3.0 5.5 75 102 A L < + 0 0 50 -3,-1.6 3,-0.0 -4,-0.3 -4,-0.0 -0.364 43.5 179.1 -78.8 150.1 0.1 -3.6 5.6 76 103 A V - 0 0 29 -2,-0.1 30,-0.3 64,-0.0 3,-0.2 -0.935 44.2 -73.5-141.0 150.7 -2.5 -1.0 4.8 77 104 A P S S+ 0 0 77 0, 0.0 28,-0.2 0, 0.0 29,-0.0 -0.217 117.4 25.0 -51.2 143.5 -6.3 -1.1 4.8 78 105 A W S S+ 0 0 195 1,-0.1 27,-1.7 27,-0.1 3,-0.1 0.956 76.9 131.8 59.7 57.1 -7.7 -3.0 1.8 79 106 A S > + 0 0 8 25,-0.2 4,-2.8 -3,-0.2 5,-0.3 -0.556 19.4 158.3-124.3 62.4 -4.6 -5.2 1.2 80 107 A P H > S+ 0 0 72 0, 0.0 4,-1.5 0, 0.0 -1,-0.1 0.836 73.6 42.9 -63.6 -34.2 -6.6 -8.5 0.9 81 108 A I H > S+ 0 0 33 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.933 114.8 48.8 -75.6 -46.7 -3.8 -10.4 -1.0 82 109 A S H 4 S+ 0 0 0 1,-0.2 4,-0.3 2,-0.2 7,-0.2 0.872 112.9 48.1 -61.4 -38.5 -0.9 -9.0 1.1 83 110 A E H >< S+ 0 0 122 -4,-2.8 3,-1.1 1,-0.2 4,-0.4 0.931 110.5 52.1 -66.7 -42.8 -2.7 -9.9 4.3 84 111 A K H 3< S+ 0 0 132 -4,-1.5 3,-0.3 -5,-0.3 -2,-0.2 0.873 117.5 38.1 -59.5 -38.3 -3.5 -13.4 3.0 85 112 A Y T >X S+ 0 0 86 -4,-2.1 4,-3.1 1,-0.2 3,-1.4 0.298 82.5 109.0 -99.9 11.9 0.1 -14.0 2.1 86 113 A L T <4 S+ 0 0 50 -3,-1.1 -1,-0.2 -4,-0.3 -2,-0.1 0.889 84.1 43.8 -53.5 -44.0 1.7 -12.3 5.1 87 114 A T T 34 S+ 0 0 140 -4,-0.4 -1,-0.3 -3,-0.3 -2,-0.1 0.551 122.0 40.7 -82.5 -5.4 2.8 -15.6 6.6 88 115 A T T <4 S- 0 0 105 -3,-1.4 -2,-0.2 1,-0.1 -1,-0.2 0.747 99.1-135.0-103.7 -36.7 4.1 -16.9 3.2 89 116 A G < - 0 0 8 -4,-3.1 2,-0.3 -7,-0.2 -20,-0.2 -0.163 17.3-117.8 84.2 166.3 5.8 -13.8 1.6 90 117 A M E -G 68 0C 6 -22,-1.9 -22,-2.8 -2,-0.1 -20,-0.1 -0.997 14.3-119.1-140.9 143.3 5.1 -12.9 -2.1 91 118 A T E > -G 67 0C 31 -2,-0.3 4,-2.6 -24,-0.3 5,-0.2 -0.347 35.1-107.6 -70.0 162.6 7.4 -12.6 -5.1 92 119 A V H > S+ 0 0 2 -26,-1.3 4,-2.3 -29,-0.5 -27,-0.2 0.900 124.0 52.3 -56.8 -42.4 7.8 -9.2 -6.9 93 120 A A H > S+ 0 0 26 -29,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.915 109.3 48.7 -57.7 -44.9 5.6 -10.7 -9.7 94 121 A E H > S+ 0 0 100 -30,-0.3 4,-2.3 1,-0.2 -2,-0.2 0.891 110.8 50.0 -67.5 -37.3 2.9 -11.7 -7.2 95 122 A L H X S+ 0 0 2 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.895 110.8 50.4 -64.9 -40.5 2.9 -8.3 -5.6 96 123 A S H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.928 110.9 47.9 -64.5 -44.0 2.6 -6.6 -9.0 97 124 A A H X S+ 0 0 17 -4,-2.5 4,-3.3 2,-0.2 5,-0.4 0.900 112.0 50.9 -63.9 -39.5 -0.3 -8.9 -9.9 98 125 A A H X S+ 0 0 3 -4,-2.3 6,-1.9 2,-0.2 4,-1.8 0.919 111.3 47.6 -62.6 -45.7 -2.0 -8.1 -6.6 99 126 A A H X S+ 0 0 0 -4,-2.6 4,-0.6 4,-0.3 -2,-0.2 0.915 120.6 37.6 -61.1 -43.2 -1.6 -4.4 -7.1 100 127 A V H < S+ 0 0 0 -4,-2.5 108,-0.3 -5,-0.2 -2,-0.2 0.935 125.0 33.8 -76.4 -47.5 -3.0 -4.6 -10.6 101 128 A Q H < S+ 0 0 37 -4,-3.3 87,-1.9 -5,-0.2 88,-0.3 0.670 134.7 21.9 -90.7 -19.1 -5.7 -7.2 -10.3 102 129 A Y H < S- 0 0 110 -4,-1.8 -3,-0.2 -5,-0.4 -1,-0.2 0.331 95.7-122.8-125.8 -0.9 -7.0 -6.5 -6.8 103 130 A S < - 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