==== 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 04-APR-13 4K0W . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ACINETOBACTER BAUMANNII; . AUTHOR K.J.KAITANY,N.V.KLINGER,D.A.LEONARD,R.A.POWERS . 234 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10916.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 19.2 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 13 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 28.2 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 1 0 0 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 2 0 0 1 0 2 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 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 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 31 A Q 0 0 68 0, 0.0 31,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 107.8 24.6 -15.3 10.8 2 32 A I + 0 0 85 29,-0.4 2,-0.4 1,-0.0 30,-0.2 0.202 360.0 118.4-131.1 114.3 22.4 -16.4 12.4 3 33 A V E -a 32 0A 86 28,-2.1 30,-2.0 0, 0.0 2,-0.2 -0.930 63.2 -99.1-133.2 144.1 23.7 -18.6 15.3 4 34 A Q E -a 33 0A 106 -2,-0.4 30,-0.2 28,-0.2 3,-0.0 -0.434 44.5-149.6 -55.1 130.6 23.5 -18.8 19.0 5 35 A G - 0 0 12 28,-2.3 2,-0.9 -2,-0.2 -1,-0.0 -0.103 45.7 -55.8 -80.5-168.6 26.9 -17.5 20.3 6 36 A H S S+ 0 0 143 1,-0.2 4,-0.2 226,-0.0 -1,-0.1 -0.687 71.0 163.8 -72.7 109.5 28.7 -18.5 23.5 7 37 A N > + 0 0 5 -2,-0.9 4,-2.3 1,-0.1 5,-0.3 0.241 29.2 111.9-132.2 -3.4 25.8 -17.8 25.8 8 38 A Q H > S+ 0 0 126 1,-0.2 4,-1.0 2,-0.2 -1,-0.1 0.935 91.5 29.7 -27.7 -77.8 26.5 -19.5 29.1 9 39 A V H > S+ 0 0 55 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.774 117.3 55.8 -64.3 -41.3 27.0 -16.3 31.2 10 40 A I H > S+ 0 0 1 2,-0.2 4,-1.5 1,-0.2 5,-0.2 0.905 101.3 57.4 -68.6 -35.5 24.8 -13.9 29.2 11 41 A H H X S+ 0 0 74 -4,-2.3 4,-2.2 24,-0.3 3,-0.3 0.927 105.9 52.1 -57.6 -39.8 21.7 -16.1 29.6 12 42 A Q H X S+ 0 0 40 -4,-1.0 4,-2.6 -5,-0.3 -1,-0.2 0.879 100.9 60.9 -67.7 -33.7 22.1 -15.9 33.4 13 43 A Y H < S+ 0 0 42 -4,-1.5 4,-0.5 1,-0.2 -1,-0.2 0.900 109.4 42.3 -55.1 -47.1 22.3 -12.0 33.3 14 44 A F H ><>S+ 0 0 0 -4,-1.5 3,-1.3 -3,-0.3 5,-1.1 0.894 111.0 55.5 -68.1 -46.1 18.8 -12.0 31.8 15 45 A D H ><5S+ 0 0 73 -4,-2.2 3,-2.0 1,-0.2 -2,-0.2 0.902 99.3 62.1 -50.1 -42.2 17.5 -14.7 34.2 16 46 A E T 3<5S+ 0 0 126 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.744 102.3 51.1 -58.8 -23.5 18.7 -12.6 37.2 17 47 A K T < 5S- 0 0 58 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.447 107.9-127.4 -90.9 -2.0 16.3 -9.9 36.1 18 48 A N T < 5S+ 0 0 129 -3,-2.0 2,-0.3 -4,-0.4 -3,-0.2 0.922 74.2 98.5 53.7 45.6 13.4 -12.3 35.9 19 49 A T S - C 0 30A 46 3,-2.5 3,-0.7 -2,-0.5 177,-0.1 -0.434 68.0 -41.5 -95.3-174.0 30.1 -8.1 13.2 28 58 A D T 3 S- 0 0 133 175,-0.3 177,-0.1 1,-0.2 115,-0.0 0.546 126.5 -24.4 -10.8-117.4 30.9 -7.8 9.5 29 59 A K T 3 S+ 0 0 90 -3,-0.1 2,-0.4 2,-0.0 -1,-0.2 0.165 118.2 95.3 -98.5 26.5 28.4 -10.3 7.9 30 60 A K E < - C 0 27A 113 -3,-0.7 -3,-2.5 -28,-0.0 2,-0.4 -0.947 52.0-162.7-134.2 128.1 27.8 -12.6 10.9 31 61 A I E - C 0 26A 8 -2,-0.4 -28,-2.1 -5,-0.2 -29,-0.4 -0.920 5.6-173.3-119.4 124.6 25.1 -12.5 13.5 32 62 A N E -aC 3 25A 20 -7,-2.6 -7,-2.8 -2,-0.4 2,-0.4 -0.958 13.3-142.0-117.9 151.2 25.1 -14.2 16.9 33 63 A L E +aC 4 24A 20 -30,-2.0 -28,-2.3 -2,-0.4 2,-0.3 -0.889 21.5 171.4-114.5 138.1 22.3 -14.5 19.4 34 64 A Y E + C 0 23A 19 -11,-2.4 -11,-2.7 -2,-0.4 2,-0.2 -0.893 30.4 61.4-139.1 159.1 22.6 -14.3 23.2 35 65 A G E S- C 0 22A 0 -2,-0.3 -24,-0.3 -28,-0.3 3,-0.2 -0.683 86.3 -69.4 123.4-163.3 20.3 -14.1 26.2 36 66 A N S S+ 0 0 36 -15,-1.1 -14,-0.2 -2,-0.2 -1,-0.1 0.428 120.0 45.3-111.7 -1.8 17.6 -16.2 27.8 37 67 A A > + 0 0 23 -16,-1.9 3,-2.3 -3,-0.2 4,-0.3 -0.509 59.1 168.8-141.2 77.0 14.9 -15.9 25.1 38 68 A L G > + 0 0 47 1,-0.3 3,-1.8 -3,-0.2 4,-0.3 0.765 69.3 74.1 -68.0 -21.1 16.5 -16.3 21.7 39 69 A S G > S+ 0 0 97 1,-0.3 3,-0.8 2,-0.2 -1,-0.3 0.724 81.9 71.8 -61.7 -22.5 13.2 -16.6 19.9 40 70 A R G X S+ 0 0 27 -3,-2.3 3,-1.8 1,-0.2 -1,-0.3 0.781 79.4 78.1 -64.1 -24.4 12.7 -12.8 20.4 41 71 A A G < S+ 0 0 2 -3,-1.8 95,-2.1 -4,-0.3 96,-0.3 0.835 105.6 28.8 -62.1 -35.6 15.5 -12.2 17.8 42 72 A N G < S+ 0 0 119 -3,-0.8 2,-0.4 -4,-0.3 -1,-0.3 0.046 98.8 107.9-111.7 28.7 13.1 -12.9 14.8 43 73 A T S < S- 0 0 56 -3,-1.8 2,-0.3 90,-0.1 93,-0.1 -0.880 70.6-122.6 -96.4 138.9 9.9 -11.8 16.6 44 74 A E + 0 0 85 -2,-0.4 2,-0.3 90,-0.2 90,-0.2 -0.639 36.0 169.3 -81.7 136.4 8.4 -8.5 15.5 45 75 A Y B -G 133 0B 40 88,-2.4 88,-2.5 -2,-0.3 84,-0.0 -0.967 45.1 -89.4-135.1 158.6 7.9 -5.7 18.0 46 76 A V - 0 0 4 -2,-0.3 86,-0.2 86,-0.3 135,-0.1 -0.368 35.8-136.3 -62.1 143.6 6.9 -2.0 17.8 47 77 A P > - 0 0 0 0, 0.0 3,-1.8 0, 0.0 -1,-0.2 0.705 30.7-174.3 -76.0 -23.1 10.2 -0.1 17.4 48 78 A A G > - 0 0 1 78,-2.5 3,-2.4 1,-0.3 4,-0.2 -0.244 68.6 -12.2 56.3-145.5 9.2 2.7 19.9 49 79 A S G > S+ 0 0 29 1,-0.3 3,-1.6 2,-0.2 4,-0.3 0.602 120.3 82.9 -70.9 -2.7 11.7 5.5 20.0 50 80 A T G X S+ 0 0 2 -3,-1.8 3,-1.5 1,-0.3 4,-0.4 0.847 82.2 68.2 -61.2 -23.0 14.3 3.4 18.1 51 81 A F G X> S+ 0 0 0 -3,-2.4 4,-2.7 1,-0.3 3,-0.7 0.715 76.3 81.6 -67.1 -18.8 12.3 4.7 15.1 52 82 A K H <> S+ 0 0 4 -3,-1.6 4,-2.5 1,-0.3 -1,-0.3 0.815 83.9 61.8 -59.0 -26.5 13.6 8.2 15.8 53 83 A M H <> S+ 0 0 1 -3,-1.5 4,-1.9 -4,-0.3 -1,-0.3 0.930 110.5 37.5 -60.5 -46.4 16.8 7.2 14.0 54 84 A L H <> S+ 0 0 1 -3,-0.7 4,-2.8 -4,-0.4 5,-0.3 0.885 113.1 56.4 -76.5 -34.6 14.8 6.6 10.8 55 85 A N H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.933 109.6 47.5 -59.5 -49.2 12.5 9.6 11.3 56 86 A A H X S+ 0 0 0 -4,-2.5 4,-2.8 -5,-0.2 5,-0.3 0.923 110.9 50.3 -58.8 -46.3 15.5 11.9 11.6 57 87 A L H X S+ 0 0 0 -4,-1.9 4,-2.8 -5,-0.2 5,-0.2 0.941 114.4 44.4 -56.5 -49.2 17.1 10.4 8.4 58 88 A I H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 6,-0.2 0.931 114.8 48.7 -64.0 -42.0 13.9 10.9 6.4 59 89 A G H <>S+ 0 0 0 -4,-2.9 5,-2.7 -5,-0.3 6,-0.9 0.921 116.1 41.4 -64.6 -44.9 13.3 14.4 7.8 60 90 A L H ><5S+ 0 0 18 -4,-2.8 3,-1.5 -5,-0.2 -1,-0.2 0.900 112.9 53.8 -69.8 -47.0 16.8 15.6 7.1 61 91 A E H 3<5S+ 0 0 68 -4,-2.8 -2,-0.2 -5,-0.3 -1,-0.2 0.909 113.3 43.5 -52.1 -43.6 17.0 13.9 3.7 62 92 A N T 3<5S- 0 0 48 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.271 112.8-118.2 -92.5 12.5 13.8 15.6 2.5 63 93 A Q T < 5S+ 0 0 178 -3,-1.5 -3,-0.2 2,-0.1 -4,-0.1 0.791 71.7 135.0 57.4 37.4 14.8 19.0 4.0 64 94 A K S - 0 0 78 -2,-0.3 3,-1.1 -3,-0.1 14,-0.4 -0.920 35.0 -99.1-145.0 168.5 18.0 20.7 9.5 67 97 A I T 3 S+ 0 0 68 -2,-0.3 14,-0.3 1,-0.3 12,-0.0 0.543 119.0 49.8 -72.5 -11.2 20.4 20.1 12.4 68 98 A N T 3 S+ 0 0 124 11,-0.1 -1,-0.3 12,-0.1 -3,-0.0 0.499 79.1 119.3-100.7 -8.9 20.4 23.7 13.6 69 99 A E < - 0 0 54 -3,-1.1 2,-0.6 1,-0.1 11,-0.4 -0.323 57.6-140.3 -58.5 137.8 16.6 24.3 13.7 70 100 A I - 0 0 100 9,-0.1 2,-0.6 10,-0.1 9,-0.2 -0.900 9.5-148.0-103.0 119.9 15.3 25.2 17.1 71 101 A F B -H 78 0C 3 7,-3.3 7,-1.8 -2,-0.6 2,-0.3 -0.812 20.8-126.3 -89.8 128.1 12.0 23.5 18.0 72 102 A K - 0 0 147 -2,-0.6 2,-1.7 5,-0.2 5,-0.1 -0.486 5.2-133.3 -78.3 133.6 10.0 25.7 20.3 73 103 A W 0 0 187 -2,-0.3 4,-0.1 18,-0.0 -1,-0.1 -0.669 360.0 360.0 -78.7 91.0 8.7 24.3 23.5 74 104 A K 0 0 112 -2,-1.7 -2,-0.0 2,-0.1 -3,-0.0 -0.868 360.0 360.0-103.9 360.0 5.2 25.6 23.0 75 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 76 115 A K 0 0 91 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 0.000 360.0 360.0 360.0 162.1 12.7 23.6 26.5 77 116 A D + 0 0 94 -4,-0.1 2,-0.3 -5,-0.1 -5,-0.2 -0.553 360.0 173.4 -65.0 134.4 13.6 24.8 23.0 78 117 A M B -H 71 0C 30 -7,-1.8 -7,-3.3 -2,-0.2 2,-0.1 -0.997 32.7-121.0-144.1 156.3 15.8 22.1 21.4 79 118 A T > - 0 0 24 -2,-0.3 4,-2.6 -9,-0.2 5,-0.2 -0.463 41.1-103.6 -87.7 168.1 17.4 20.9 18.2 80 119 A L H > S+ 0 0 0 -11,-0.4 4,-1.0 -14,-0.4 -13,-0.1 0.913 123.6 50.8 -55.3 -42.6 16.6 17.6 16.6 81 120 A G H > S+ 0 0 18 -14,-0.3 4,-0.7 2,-0.2 3,-0.4 0.905 108.4 49.0 -68.6 -39.4 19.8 16.2 17.9 82 121 A E H >4 S+ 0 0 105 1,-0.2 3,-0.5 2,-0.2 4,-0.3 0.926 112.3 50.9 -64.7 -35.9 19.2 17.4 21.5 83 122 A A H >< S+ 0 0 0 -4,-2.6 3,-0.8 1,-0.2 -1,-0.2 0.681 92.7 77.9 -74.6 -19.7 15.8 15.8 21.3 84 123 A M H 3< S+ 0 0 0 -4,-1.0 -1,-0.2 -3,-0.4 -2,-0.2 0.920 100.0 38.0 -56.3 -48.0 17.1 12.5 20.0 85 124 A K T << S+ 0 0 137 -4,-0.7 2,-0.2 -3,-0.5 -1,-0.2 0.485 113.7 61.4 -88.4 0.8 18.3 11.3 23.3 86 125 A L S < S- 0 0 81 -3,-0.8 2,-0.6 -4,-0.3 0, 0.0 -0.733 99.8 -85.9-115.0 168.9 15.4 12.7 25.4 87 126 A S + 0 0 116 -2,-0.2 -2,-0.1 1,-0.1 -3,-0.1 -0.655 64.4 147.8 -73.4 118.8 11.7 12.1 25.5 88 127 A A >> + 0 0 4 -2,-0.6 4,-2.5 -4,-0.1 3,-1.0 -0.283 3.3 152.4-151.8 46.5 10.6 14.5 22.8 89 128 A V H 3> S+ 0 0 56 1,-0.3 4,-2.8 2,-0.2 5,-0.3 0.868 76.2 57.2 -61.3 -28.9 7.6 13.1 21.1 90 129 A P H 3> S+ 0 0 84 0, 0.0 4,-2.9 0, 0.0 -1,-0.3 0.874 109.9 44.9 -61.8 -47.6 6.3 16.5 20.3 91 130 A V H <> S+ 0 0 12 -3,-1.0 4,-2.5 2,-0.2 -2,-0.2 0.968 122.6 35.9 -58.2 -48.4 9.6 17.3 18.4 92 131 A Y H X S+ 0 0 2 -4,-2.5 4,-2.4 1,-0.2 -3,-0.2 0.849 119.7 51.0 -80.0 -27.2 9.7 13.9 16.6 93 132 A Q H X S+ 0 0 39 -4,-2.8 4,-2.1 -5,-0.5 -1,-0.2 0.927 108.6 50.8 -69.4 -41.9 6.0 14.0 16.3 94 133 A E H X S+ 0 0 71 -4,-2.9 4,-1.7 -5,-0.3 -2,-0.2 0.934 111.7 48.9 -53.3 -48.2 6.2 17.5 14.8 95 134 A L H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 5,-0.2 0.895 107.4 54.2 -63.2 -46.5 8.8 16.2 12.3 96 135 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.906 106.8 51.9 -56.7 -39.8 6.6 13.2 11.4 97 136 A R H < S+ 0 0 124 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.881 108.1 51.6 -64.7 -35.8 3.8 15.6 10.6 98 137 A R H < S+ 0 0 80 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.881 110.9 46.5 -67.4 -41.6 6.0 17.7 8.3 99 138 A I H X S- 0 0 10 -4,-2.1 4,-0.6 -5,-0.1 -2,-0.2 0.942 108.9-151.3 -61.6 -44.9 7.1 14.6 6.4 100 139 A G H X - 0 0 21 -4,-2.6 4,-2.3 -5,-0.2 5,-0.2 0.170 25.8 -78.9 85.4 154.5 3.5 13.6 6.3 101 140 A L H > S+ 0 0 35 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.884 125.8 52.2 -54.2 -43.7 1.8 10.2 6.1 102 141 A D H > S+ 0 0 137 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.922 112.4 38.7 -64.1 -57.8 2.5 9.8 2.4 103 142 A L H X S+ 0 0 36 -4,-0.6 4,-2.6 2,-0.2 5,-0.2 0.908 115.5 56.7 -61.2 -35.1 6.3 10.6 2.2 104 143 A M H X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 5,-0.3 0.941 108.1 45.8 -64.0 -43.4 6.8 8.6 5.4 105 144 A Q H X S+ 0 0 60 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.923 112.7 49.9 -68.6 -41.9 5.2 5.5 4.1 106 145 A K H X S+ 0 0 133 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.908 113.9 45.5 -57.7 -48.7 7.1 5.7 0.8 107 146 A E H X S+ 0 0 8 -4,-2.6 4,-2.6 2,-0.2 5,-0.3 0.916 112.5 50.1 -59.8 -48.5 10.5 6.2 2.6 108 147 A V H X>S+ 0 0 0 -4,-2.8 4,-1.8 -5,-0.2 5,-1.5 0.894 113.6 46.9 -62.1 -40.1 9.7 3.3 5.1 109 148 A K H <5S+ 0 0 161 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.896 111.6 50.0 -62.0 -47.9 8.8 1.1 2.2 110 149 A R H <5S+ 0 0 114 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.916 115.9 42.1 -59.2 -46.1 11.9 2.1 0.2 111 150 A I H <5S- 0 0 30 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.854 102.8-139.3 -66.8 -31.1 14.2 1.4 3.3 112 151 A G T <5 - 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