==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-FEB-13 4JF5 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ACINETOBACTER BAUMANNII; . AUTHOR C.A.SMITH,S.B.VAKULENKO . 242 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12265.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 167 69.0 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 . 42 17.4 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 11 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 71 29.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 1 0 1 0 0 1 2 1 2 0 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 0 0 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 32 A I > 0 0 169 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -51.6 -27.9 -48.2 32.1 2 33 A V H > + 0 0 89 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.909 360.0 52.9 -61.5 -45.3 -25.6 -47.7 29.1 3 34 A Q H > S+ 0 0 164 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.872 108.3 51.8 -61.0 -37.4 -27.5 -50.1 26.9 4 35 A G H > S+ 0 0 37 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.926 108.7 50.1 -62.7 -46.7 -30.7 -48.2 27.7 5 36 A H H X S+ 0 0 30 -4,-2.0 4,-2.2 1,-0.2 5,-0.3 0.930 111.2 49.9 -55.4 -48.0 -29.1 -44.9 26.7 6 37 A N H X S+ 0 0 68 -4,-2.6 4,-2.0 1,-0.2 28,-0.4 0.923 112.0 46.9 -58.0 -48.7 -27.9 -46.5 23.4 7 38 A Q H X S+ 0 0 102 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.926 112.3 49.0 -61.9 -47.0 -31.3 -47.9 22.6 8 39 A V H X S+ 0 0 34 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.914 112.8 44.6 -65.6 -44.7 -33.2 -44.7 23.3 9 40 A I H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.887 110.0 55.7 -70.2 -36.4 -31.1 -42.3 21.3 10 41 A H H X S+ 0 0 79 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.2 0.948 110.4 47.5 -55.1 -47.2 -30.9 -44.7 18.3 11 42 A Q H X S+ 0 0 87 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.883 104.6 59.3 -63.8 -39.3 -34.7 -44.6 18.4 12 43 A Y H X S+ 0 0 50 -4,-2.1 4,-0.5 1,-0.2 -1,-0.2 0.908 110.3 42.9 -55.6 -43.3 -34.7 -40.8 18.6 13 44 A F H ><>S+ 0 0 0 -4,-2.0 3,-1.1 1,-0.2 5,-1.1 0.900 111.1 54.3 -71.3 -38.8 -32.8 -40.6 15.4 14 45 A D H ><5S+ 0 0 74 -4,-2.2 3,-1.9 1,-0.2 -2,-0.2 0.868 99.5 63.0 -60.3 -36.4 -34.9 -43.3 13.7 15 46 A E H 3<5S+ 0 0 100 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.733 101.9 50.9 -63.8 -21.1 -38.1 -41.4 14.6 16 47 A K T <<5S- 0 0 54 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.391 109.5-125.8 -95.0 1.7 -36.9 -38.5 12.3 17 48 A N T < 5S+ 0 0 130 -3,-1.9 2,-0.3 1,-0.2 -3,-0.2 0.884 72.6 99.3 55.7 45.1 -36.2 -40.9 9.4 18 49 A T S + 0 0 15 -16,-1.9 3,-1.9 -3,-0.2 4,-0.2 -0.542 59.1 165.9-141.3 71.9 -25.5 -44.2 12.2 37 68 A L G > + 0 0 81 1,-0.3 3,-2.0 -3,-0.2 4,-0.3 0.770 69.2 72.3 -64.5 -26.6 -22.3 -44.5 14.3 38 69 A S G > S+ 0 0 96 1,-0.3 3,-0.9 2,-0.2 -1,-0.3 0.693 82.3 73.2 -62.2 -19.4 -20.1 -44.9 11.3 39 70 A R G X S+ 0 0 20 -3,-1.9 3,-1.7 1,-0.2 -1,-0.3 0.778 79.4 76.4 -61.2 -26.3 -20.7 -41.2 10.6 40 71 A A G < S+ 0 0 0 -3,-2.0 104,-2.1 1,-0.3 105,-0.3 0.812 104.4 32.3 -59.2 -33.5 -18.4 -40.4 13.6 41 72 A N G < S+ 0 0 115 -3,-0.9 2,-0.4 -4,-0.3 -1,-0.3 0.095 99.2 103.5-110.4 19.6 -15.2 -41.2 11.6 42 73 A T S < S- 0 0 56 -3,-1.7 2,-0.3 99,-0.1 102,-0.1 -0.845 71.9-121.9-101.8 137.8 -16.6 -40.0 8.2 43 74 A E + 0 0 88 -2,-0.4 2,-0.3 99,-0.2 99,-0.2 -0.650 35.4 170.4 -80.4 135.4 -15.5 -36.6 6.8 44 75 A Y B -F 141 0B 37 97,-2.4 97,-2.6 -2,-0.3 93,-0.0 -0.955 44.6 -90.7-133.9 155.8 -18.1 -34.0 6.0 45 76 A V - 0 0 6 -2,-0.3 95,-0.2 95,-0.3 144,-0.2 -0.406 36.1-136.7 -60.3 142.1 -17.9 -30.4 5.0 46 77 A P > - 0 0 0 0, 0.0 3,-1.7 0, 0.0 89,-0.2 0.702 28.5-169.9 -77.9 -17.0 -18.1 -28.4 8.3 47 78 A A G > - 0 0 0 87,-2.7 3,-2.3 1,-0.2 4,-0.1 -0.236 67.9 -16.5 51.5-146.7 -20.5 -25.8 7.0 48 79 A S G > S+ 0 0 28 1,-0.3 3,-1.7 2,-0.2 4,-0.3 0.523 118.0 87.0 -75.0 3.0 -20.9 -22.9 9.4 49 80 A T G X S+ 0 0 2 -3,-1.7 3,-1.4 1,-0.3 4,-0.5 0.822 80.8 69.8 -57.4 -25.1 -19.4 -24.8 12.3 50 81 A F G X> S+ 0 0 0 -3,-2.3 4,-2.8 1,-0.3 3,-0.5 0.714 74.2 82.8 -65.5 -19.1 -16.3 -23.4 10.6 51 82 A K H <> S+ 0 0 13 -3,-1.7 4,-2.7 1,-0.2 -1,-0.3 0.831 84.3 60.9 -54.3 -32.9 -17.3 -19.9 11.9 52 83 A M H <> S+ 0 0 2 -3,-1.4 4,-1.9 -4,-0.3 -1,-0.2 0.943 110.8 37.4 -57.7 -48.9 -15.7 -20.8 15.2 53 84 A L H <> S+ 0 0 1 -3,-0.5 4,-2.7 -4,-0.5 5,-0.2 0.876 113.5 56.5 -73.4 -38.5 -12.3 -21.3 13.6 54 85 A N H X S+ 0 0 1 -4,-2.8 4,-2.9 1,-0.2 5,-0.2 0.944 109.4 47.6 -54.9 -48.7 -12.8 -18.3 11.2 55 86 A A H X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.2 5,-0.3 0.912 111.1 50.3 -60.2 -46.1 -13.4 -16.1 14.2 56 87 A L H X S+ 0 0 0 -4,-1.9 4,-2.6 -5,-0.2 -1,-0.2 0.934 114.7 44.0 -57.2 -48.3 -10.4 -17.4 16.1 57 88 A I H X S+ 0 0 0 -4,-2.7 4,-2.0 2,-0.2 -2,-0.2 0.914 114.4 49.0 -64.0 -44.0 -8.2 -16.8 13.0 58 89 A G H <>S+ 0 0 0 -4,-2.9 5,-2.9 -5,-0.2 6,-0.8 0.900 115.8 42.4 -65.6 -42.2 -9.6 -13.4 12.3 59 90 A L H ><5S+ 0 0 15 -4,-2.7 3,-1.5 -5,-0.2 -2,-0.2 0.916 112.7 52.5 -69.7 -44.6 -9.3 -12.1 15.8 60 91 A E H 3<5S+ 0 0 70 -4,-2.6 -2,-0.2 -5,-0.3 -1,-0.2 0.885 113.9 44.3 -58.5 -38.3 -5.8 -13.6 16.4 61 92 A N T 3<5S- 0 0 49 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.266 112.3-120.1 -94.0 10.7 -4.6 -11.9 13.2 62 93 A Q T < 5 + 0 0 175 -3,-1.5 -3,-0.2 1,-0.1 -4,-0.1 0.829 69.8 136.2 56.3 38.9 -6.3 -8.6 14.0 63 94 A K S - 0 0 83 -2,-0.3 3,-1.1 -3,-0.1 23,-0.4 -0.924 34.7 -99.9-144.7 169.6 -12.2 -7.0 16.7 66 97 A I T 3 S+ 0 0 64 -2,-0.3 23,-0.3 1,-0.2 21,-0.0 0.582 118.0 53.8 -73.3 -6.7 -15.2 -7.9 18.8 67 98 A N T 3 S+ 0 0 126 20,-0.1 -1,-0.2 21,-0.1 2,-0.1 0.575 77.4 115.6-100.6 -13.3 -16.6 -4.3 18.7 68 99 A E < - 0 0 53 -3,-1.1 2,-0.5 1,-0.1 20,-0.4 -0.338 56.0-145.6 -61.7 133.7 -16.6 -3.9 14.9 69 100 A I - 0 0 86 18,-0.1 2,-0.3 19,-0.1 18,-0.2 -0.909 13.4-153.2-102.7 125.9 -20.1 -3.4 13.4 70 101 A F - 0 0 17 16,-3.2 2,-0.3 -2,-0.5 16,-0.2 -0.674 13.2-175.3 -97.2 150.9 -20.6 -4.9 10.0 71 102 A K + 0 0 178 -2,-0.3 2,-0.3 27,-0.1 -2,-0.0 -0.982 9.3 159.4-145.5 157.8 -23.1 -3.7 7.3 72 103 A W - 0 0 88 -2,-0.3 2,-0.6 25,-0.0 27,-0.0 -0.974 45.3 -83.7-164.6 168.8 -24.5 -4.7 3.9 73 104 A K + 0 0 209 -2,-0.3 2,-0.2 3,-0.0 3,-0.1 -0.748 67.5 124.0 -86.8 120.5 -27.4 -4.2 1.4 74 105 A G - 0 0 55 -2,-0.6 3,-0.1 1,-0.2 0, 0.0 -0.719 57.9 -21.9-151.3-160.3 -30.2 -6.7 2.2 75 106 A E S S- 0 0 171 -2,-0.2 -1,-0.2 1,-0.1 2,-0.0 -0.254 80.5 -87.4 -58.4 144.8 -33.9 -7.0 2.9 76 107 A K - 0 0 193 -3,-0.1 2,-0.3 1,-0.1 -1,-0.1 -0.320 47.5-150.4 -56.9 128.2 -35.6 -3.9 4.4 77 108 A R - 0 0 114 -3,-0.1 2,-0.3 -2,-0.0 3,-0.2 -0.755 10.6-165.2-102.3 150.4 -35.2 -3.9 8.2 78 109 A S + 0 0 79 -2,-0.3 4,-0.1 1,-0.2 0, 0.0 -0.940 65.8 17.3-130.7 157.2 -37.6 -2.4 10.6 79 110 A F > + 0 0 164 -2,-0.3 3,-1.8 1,-0.1 -1,-0.2 0.892 66.8 166.5 51.8 45.8 -37.4 -1.5 14.3 80 111 A T G > + 0 0 90 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.682 63.8 74.9 -67.8 -17.6 -33.6 -1.7 14.2 81 112 A A G 3 S+ 0 0 93 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.726 98.7 48.8 -64.8 -17.7 -33.3 0.1 17.5 82 113 A W G < S+ 0 0 228 -3,-1.8 2,-0.4 -4,-0.1 -1,-0.3 0.245 94.7 94.4-104.4 10.0 -34.4 -3.3 18.9 83 114 A E S < S- 0 0 102 -3,-1.7 2,-0.1 1,-0.0 3,-0.1 -0.826 82.1-111.4-101.0 141.6 -31.9 -5.3 16.9 84 115 A K - 0 0 150 -2,-0.4 -2,-0.1 1,-0.1 -1,-0.0 -0.444 45.0 -93.4 -65.3 141.1 -28.5 -6.3 18.4 85 116 A D - 0 0 111 1,-0.1 2,-2.1 -2,-0.1 5,-0.2 -0.307 40.7-110.7 -54.9 140.3 -25.6 -4.5 16.7 86 117 A M + 0 0 24 -16,-0.2 -16,-3.2 4,-0.1 -1,-0.1 -0.455 60.8 151.3 -81.7 71.6 -24.1 -6.6 13.9 87 118 A T > - 0 0 31 -2,-2.1 4,-2.7 -18,-0.2 5,-0.2 -0.380 64.8 -96.3 -88.1 174.2 -20.8 -7.6 15.5 88 119 A L H > S+ 0 0 0 -20,-0.4 4,-1.0 -23,-0.4 -22,-0.1 0.906 127.5 51.2 -56.3 -41.5 -18.8 -10.7 14.8 89 120 A G H > S+ 0 0 9 -23,-0.3 4,-0.7 2,-0.2 3,-0.3 0.899 110.3 46.4 -65.7 -43.3 -20.4 -12.2 17.9 90 121 A E H >> S+ 0 0 39 1,-0.2 3,-0.8 -5,-0.2 4,-0.6 0.916 111.4 52.6 -64.3 -40.4 -24.0 -11.4 16.8 91 122 A A H 3< S+ 0 0 0 -4,-2.7 3,-0.2 1,-0.2 -1,-0.2 0.695 92.7 75.0 -70.5 -18.4 -23.3 -12.7 13.3 92 123 A M H 3< S+ 0 0 2 -4,-1.0 -1,-0.2 -3,-0.3 -2,-0.2 0.917 103.6 37.9 -56.3 -42.4 -22.0 -16.0 14.8 93 124 A K H << S+ 0 0 94 -3,-0.8 2,-0.3 -4,-0.7 -1,-0.2 0.598 99.6 96.6 -84.3 -19.0 -25.6 -17.0 15.5 94 125 A L < - 0 0 50 -4,-0.6 3,-0.5 -3,-0.2 2,-0.2 -0.583 65.2-135.8 -89.4 141.0 -27.2 -15.6 12.3 95 126 A S S S+ 0 0 108 -2,-0.3 -2,-0.1 1,-0.2 -1,-0.0 -0.611 79.6 8.3 -88.7 148.0 -28.0 -17.5 9.2 96 127 A A S S+ 0 0 109 -2,-0.2 -1,-0.2 1,-0.2 -2,-0.0 0.847 85.5 138.6 52.7 44.0 -27.3 -16.2 5.7 97 128 A V - 0 0 19 -3,-0.5 3,-0.3 -6,-0.2 4,-0.2 -0.874 51.9-138.8-110.2 152.6 -25.2 -13.1 6.7 98 129 A P S > S+ 0 0 35 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.390 75.3 101.9 -93.2 4.8 -22.1 -12.2 4.8 99 130 A V H > S+ 0 0 2 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.876 83.8 44.9 -55.6 -45.3 -19.9 -11.2 7.8 100 131 A Y H > S+ 0 0 5 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.814 111.0 53.5 -76.0 -27.6 -17.9 -14.4 7.9 101 132 A Q H > S+ 0 0 77 -4,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.923 110.9 47.9 -65.1 -45.0 -17.4 -14.4 4.1 102 133 A E H X S+ 0 0 66 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.921 111.1 50.1 -60.7 -43.9 -16.0 -10.8 4.5 103 134 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.918 108.6 52.7 -62.3 -43.0 -13.8 -11.9 7.4 104 135 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 -1,-0.2 0.900 108.4 50.6 -58.5 -41.5 -12.5 -14.8 5.3 105 136 A R H < S+ 0 0 111 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.868 109.2 51.2 -66.0 -35.5 -11.6 -12.4 2.5 106 137 A R H < S+ 0 0 76 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.902 111.0 47.8 -65.7 -43.3 -9.8 -10.1 4.9 107 138 A I H < S- 0 0 9 -4,-2.5 4,-0.5 -5,-0.2 -2,-0.2 0.947 107.2-150.2 -59.6 -47.9 -7.8 -13.1 6.2 108 139 A G X - 0 0 21 -4,-2.8 4,-2.6 -5,-0.2 5,-0.2 0.163 24.0 -81.6 88.3 153.2 -7.0 -14.1 2.6 109 140 A L H > S+ 0 0 37 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.888 123.8 49.8 -56.1 -47.0 -6.4 -17.5 1.1 110 141 A D H > S+ 0 0 138 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.941 115.0 40.8 -63.8 -50.7 -2.8 -17.8 2.0 111 142 A L H > S+ 0 0 31 -4,-0.5 4,-2.6 2,-0.2 5,-0.2 0.906 115.1 53.1 -64.3 -40.7 -3.1 -16.9 5.7 112 143 A M H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.932 110.7 46.1 -60.9 -45.1 -6.3 -19.0 6.0 113 144 A Q H X S+ 0 0 58 -4,-2.7 4,-2.2 -5,-0.2 -1,-0.2 0.905 112.2 51.0 -65.9 -40.4 -4.6 -22.1 4.6 114 145 A K H X S+ 0 0 117 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.919 113.8 44.5 -61.6 -43.5 -1.6 -21.6 6.8 115 146 A E H X S+ 0 0 9 -4,-2.6 4,-2.7 2,-0.2 5,-0.3 0.912 111.9 50.9 -68.9 -43.3 -3.7 -21.3 9.9 116 147 A V H X>S+ 0 0 0 -4,-2.6 4,-2.0 -5,-0.2 5,-1.5 0.893 112.7 47.7 -63.1 -37.2 -6.0 -24.2 9.0 117 148 A K H <5S+ 0 0 157 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.902 110.6 51.3 -67.2 -42.0 -2.9 -26.4 8.5 118 149 A R H <5S+ 0 0 118 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.910 114.9 42.4 -63.2 -41.8 -1.3 -25.2 11.8 119 150 A I H <5S- 0 0 31 -4,-2.7 -1,-0.2 -5,-0.1 -2,-0.2 0.858 101.7-139.3 -71.1 -34.0 -4.5 -26.1 13.6 120 151 A G T <5 - 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