==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-MAR-98 1A7T . COMPND 2 MOLECULE: METALLO-BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES FRAGILIS; . AUTHOR P.M.D.FITZGERALD,J.K.WU,J.H.TONEY . 454 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19327.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 324 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 86 18.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 32 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 23.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.8 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 2 0 2 0 0 1 1 2 0 0 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 2 2 2 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 2 4 0 4 2 0 0 0 2 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 0 2 2 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 4 A S 0 0 106 0, 0.0 2,-0.4 0, 0.0 10,-0.2 0.000 360.0 360.0 360.0 164.4 12.7 44.9 30.3 2 5 A V E -A 10 0A 85 8,-2.0 8,-2.0 3,-0.0 2,-1.1 -0.976 360.0-141.1-134.9 115.8 11.0 43.3 33.4 3 6 A K E +A 9 0A 160 -2,-0.4 6,-0.3 6,-0.2 3,-0.1 -0.719 20.9 178.8 -80.3 99.3 12.7 44.0 36.7 4 7 A I - 0 0 12 -2,-1.1 2,-0.3 4,-0.8 -1,-0.2 0.834 68.3 -15.6 -72.6 -27.4 12.4 40.7 38.6 5 8 A S S S- 0 0 11 3,-2.1 3,-0.2 -3,-0.1 -1,-0.1 -0.855 84.6 -73.6-153.8-167.2 14.3 42.2 41.5 6 9 A D S S+ 0 0 104 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.0 0.909 129.3 24.6 -67.3 -37.5 16.4 45.0 42.8 7 10 A D S S+ 0 0 39 1,-0.1 16,-2.6 16,-0.0 2,-0.4 0.261 115.1 67.0-107.8 3.2 19.5 43.7 40.9 8 11 A I E + B 0 22A 3 -3,-0.2 -3,-2.1 14,-0.2 -4,-0.8 -0.990 47.6 170.3-135.2 132.5 18.1 41.7 38.1 9 12 A S E -AB 3 21A 24 12,-1.8 12,-2.5 -2,-0.4 2,-0.4 -0.916 15.9-151.9-132.7 157.8 16.1 42.6 35.0 10 13 A I E -AB 2 20A 3 -8,-2.0 -8,-2.0 -2,-0.3 2,-0.4 -0.988 4.7-164.2-132.7 141.7 15.2 40.5 32.0 11 14 A T E - B 0 19A 21 8,-3.2 8,-3.1 -2,-0.4 2,-0.5 -0.988 18.9-134.1-126.8 131.5 14.5 41.4 28.3 12 15 A Q E + B 0 18A 115 -2,-0.4 6,-0.3 6,-0.2 3,-0.1 -0.770 24.7 174.1 -85.3 128.6 12.8 39.0 25.8 13 16 A L - 0 0 20 4,-2.9 2,-0.3 -2,-0.5 5,-0.2 0.768 67.5 -6.8 -97.5 -31.9 14.6 38.9 22.5 14 17 A S S S- 0 0 21 3,-1.6 3,-0.3 142,-0.0 -1,-0.3 -0.849 87.8 -82.4-151.5 176.3 12.6 36.2 20.7 15 18 A D S S+ 0 0 111 -2,-0.3 139,-0.0 1,-0.2 3,-0.0 0.856 130.9 27.9 -65.2 -26.0 9.9 33.8 21.7 16 19 A K S S+ 0 0 57 1,-0.1 24,-2.7 23,-0.1 2,-0.4 0.451 111.9 73.3-112.1 1.7 12.4 31.4 23.2 17 20 A V E + C 0 39A 0 -3,-0.3 -4,-2.9 22,-0.2 -3,-1.6 -0.956 46.5 173.1-127.4 130.5 15.2 33.8 24.2 18 21 A Y E -BC 12 38A 36 20,-2.9 20,-2.6 -2,-0.4 2,-0.4 -0.936 17.4-149.3-128.8 151.1 15.6 36.2 27.0 19 22 A T E -BC 11 37A 6 -8,-3.1 -8,-3.2 -2,-0.3 2,-0.3 -0.961 14.5-158.8-120.1 139.6 18.6 38.1 28.1 20 23 A Y E -BC 10 36A 0 16,-2.2 16,-1.7 -2,-0.4 2,-0.4 -0.881 9.9-152.2-116.0 158.8 19.2 39.1 31.7 21 24 A V E -BC 9 35A 43 -12,-2.5 -12,-1.8 -2,-0.3 2,-0.4 -0.997 12.4-166.8-122.0 125.7 21.3 41.8 33.4 22 25 A S E -BC 8 34A 3 12,-3.5 12,-3.1 -2,-0.4 2,-0.4 -0.970 8.7-151.1-119.0 132.7 22.6 41.1 37.0 23 26 A L E + C 0 33A 61 -16,-2.6 2,-0.3 -2,-0.4 8,-0.1 -0.798 21.2 163.2-104.7 136.7 24.0 44.0 39.0 24 27 A A E - C 0 32A 19 8,-1.5 8,-3.1 -2,-0.4 2,-0.6 -0.973 36.2-127.2-151.9 138.7 26.6 43.7 41.7 25 28 A E E - C 0 31A 152 -2,-0.3 2,-0.5 6,-0.3 6,-0.3 -0.788 31.4-171.9 -85.9 119.4 28.9 46.2 43.4 26 29 A I E >> - C 0 30A 57 4,-3.0 4,-2.5 -2,-0.6 3,-2.1 -0.985 28.3-112.2-119.9 121.0 32.5 44.8 43.1 27 30 A E T 34 S+ 0 0 185 -2,-0.5 4,-0.0 1,-0.3 -2,-0.0 -0.216 102.4 18.1 -55.1 132.7 35.3 46.5 45.0 28 31 A G T 34 S+ 0 0 73 1,-0.1 -1,-0.3 0, 0.0 0, 0.0 0.223 129.0 50.6 93.9 -18.1 37.7 48.2 42.6 29 32 A W T <4 S- 0 0 159 -3,-2.1 2,-0.3 1,-0.2 -2,-0.2 0.653 91.5-145.0-122.7 -29.8 35.3 48.2 39.7 30 33 A G E < -C 26 0A 32 -4,-2.5 -4,-3.0 2,-0.1 2,-0.8 -0.766 60.0 -4.3 100.4-152.1 32.0 49.7 41.0 31 34 A M E S-C 25 0A 107 -2,-0.3 -6,-0.3 -6,-0.3 -8,-0.0 -0.805 74.9-169.4 -83.5 105.1 28.5 48.7 40.1 32 35 A V E -C 24 0A 27 -8,-3.1 -8,-1.5 -2,-0.8 2,-0.5 -0.903 16.2-149.3-108.2 129.0 28.9 46.1 37.3 33 36 A P E -C 23 0A 46 0, 0.0 2,-0.4 0, 0.0 -10,-0.2 -0.831 16.8-167.1 -88.2 125.5 26.1 44.8 35.1 34 37 A S E -C 22 0A 5 -12,-3.1 -12,-3.5 -2,-0.5 2,-0.3 -0.942 8.2-149.5-116.5 135.1 26.8 41.2 34.0 35 38 A N E +C 21 0A 5 167,-2.5 2,-0.3 -2,-0.4 -14,-0.2 -0.806 22.9 157.1-108.8 151.3 24.7 39.7 31.2 36 39 A G E -C 20 0A 0 -16,-1.7 -16,-2.2 -2,-0.3 2,-0.3 -0.874 29.9-114.0-147.9-171.6 23.6 36.1 30.4 37 40 A M E -CD 19 48A 0 11,-1.9 11,-2.8 -2,-0.3 2,-0.4 -0.926 5.9-153.7-133.6 157.1 20.9 34.4 28.5 38 41 A I E -CD 18 47A 2 -20,-2.6 -20,-2.9 -2,-0.3 2,-0.4 -0.996 17.0-171.2-125.9 119.3 17.9 32.2 29.2 39 42 A V E -CD 17 46A 0 7,-2.4 7,-2.8 -2,-0.4 2,-0.4 -0.982 5.5-165.8-118.8 132.2 16.9 29.9 26.4 40 43 A I E + D 0 45A 25 -24,-2.7 2,-0.4 -2,-0.4 5,-0.2 -0.976 16.2 164.6-128.3 137.1 13.6 27.9 26.6 41 44 A N E > S- D 0 44A 32 3,-2.9 3,-1.8 -2,-0.4 -2,-0.0 -0.961 73.3 -19.4-150.3 123.2 12.2 25.0 24.6 42 45 A N T 3 S- 0 0 102 -2,-0.4 3,-0.1 1,-0.3 28,-0.0 0.850 126.6 -48.2 48.6 50.4 9.3 22.8 25.6 43 46 A H T 3 S+ 0 0 126 1,-0.2 28,-2.3 25,-0.1 2,-0.4 0.590 118.1 108.2 69.3 12.7 9.5 23.7 29.3 44 47 A Q E < -De 41 71A 60 -3,-1.8 -3,-2.9 26,-0.2 2,-0.3 -0.930 51.3-161.1-117.6 145.3 13.2 23.2 29.5 45 48 A A E -De 40 72A 0 26,-2.5 28,-2.3 -2,-0.4 29,-1.4 -0.931 12.5-154.8-129.3 152.7 15.7 26.0 29.9 46 49 A A E -De 39 74A 1 -7,-2.8 -7,-2.4 -2,-0.3 2,-0.4 -0.963 12.9-150.2-120.5 138.5 19.3 26.6 29.3 47 50 A L E -De 38 75A 2 27,-2.3 29,-1.8 -2,-0.4 2,-0.6 -0.945 2.5-156.6-105.1 128.0 21.2 29.3 31.3 48 51 A L E S-De 37 76A 0 -11,-2.8 -11,-1.9 -2,-0.4 27,-0.0 -0.969 71.4 -13.8-107.2 109.4 24.2 30.9 29.5 49 52 A D S S- 0 0 0 27,-1.5 -1,-0.2 -2,-0.6 36,-0.2 0.457 76.1-120.0 74.4 147.9 26.4 32.3 32.3 50 53 A T - 0 0 0 34,-1.8 36,-0.4 1,-0.1 38,-0.1 -0.845 29.0 -99.7-109.7 162.1 25.3 32.8 35.9 51 54 A P - 0 0 0 0, 0.0 36,-0.7 0, 0.0 35,-0.2 -0.040 57.7 -81.8 -59.9 175.8 25.1 36.0 37.9 52 55 A I S S+ 0 0 52 34,-0.2 2,-0.3 31,-0.1 32,-0.1 0.644 104.3 20.9 -64.3 -21.2 28.1 36.6 40.2 53 56 A N S > S- 0 0 66 34,-0.1 4,-1.7 1,-0.1 34,-0.3 -0.916 79.5-103.0-147.8 172.5 26.9 34.4 43.1 54 57 A D H > S+ 0 0 56 32,-0.4 4,-2.8 -2,-0.3 5,-0.1 0.789 113.6 59.2 -62.8 -36.5 24.6 31.6 44.2 55 58 A A H > S+ 0 0 63 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.876 109.6 39.8 -59.1 -51.7 22.1 34.0 45.7 56 59 A Q H > S+ 0 0 13 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.841 116.0 54.5 -66.9 -32.6 21.3 35.9 42.6 57 60 A T H X S+ 0 0 0 -4,-1.7 4,-2.8 1,-0.2 5,-0.2 0.931 107.1 49.3 -65.5 -46.6 21.5 32.7 40.6 58 61 A E H X S+ 0 0 89 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.912 110.9 50.8 -59.7 -39.1 18.9 31.0 42.8 59 62 A M H X S+ 0 0 29 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.892 112.3 46.5 -67.2 -38.0 16.6 34.1 42.5 60 63 A L H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.927 112.6 48.6 -69.0 -42.8 16.9 34.0 38.6 61 64 A V H X S+ 0 0 16 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.904 108.5 54.4 -66.0 -38.3 16.3 30.2 38.5 62 65 A N H X S+ 0 0 64 -4,-2.3 4,-2.4 -5,-0.2 5,-0.2 0.864 108.5 50.6 -64.1 -34.7 13.2 30.6 40.7 63 66 A W H X>S+ 0 0 36 -4,-1.4 4,-3.0 2,-0.2 5,-1.1 0.882 106.6 52.4 -71.9 -36.7 11.8 33.2 38.3 64 67 A V H X5S+ 0 0 1 -4,-1.9 6,-1.4 3,-0.2 4,-1.2 0.952 114.6 44.2 -65.8 -44.4 12.3 31.0 35.2 65 68 A T H X5S+ 0 0 65 -4,-2.1 4,-1.0 4,-0.2 -2,-0.2 0.986 122.9 34.0 -59.9 -60.1 10.4 28.3 37.0 66 69 A D H <5S+ 0 0 73 -4,-2.4 -2,-0.2 2,-0.2 -3,-0.2 0.840 133.4 25.0 -67.8 -39.5 7.6 30.4 38.4 67 70 A S H <5S+ 0 0 45 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.795 131.9 35.5-102.8 -25.3 7.2 33.0 35.6 68 71 A L H <> S- 0 0 19 1,-0.1 4,-2.0 2,-0.1 3,-1.9 -0.151 79.2-106.3 -71.4 164.3 35.5 34.4 35.5 82 85 A G H 3> S+ 0 0 38 1,-0.3 4,-1.6 2,-0.2 5,-0.2 0.779 116.8 62.5 -61.6 -31.2 33.0 35.1 38.3 83 86 A D H 34 S+ 0 0 25 1,-0.2 -1,-0.3 2,-0.2 -31,-0.1 0.336 113.8 37.5 -77.4 9.8 30.5 36.9 36.1 84 87 A C H <4 S+ 0 0 0 -3,-1.9 -34,-1.8 -35,-0.2 -2,-0.2 0.603 135.0 14.3-120.1 -40.8 30.2 33.5 34.1 85 88 A I H >< S+ 0 0 6 -4,-2.0 3,-1.9 -36,-0.2 4,-0.3 0.207 83.1 117.7-126.9 19.3 30.4 30.7 36.8 86 89 A G T 3< S+ 0 0 28 -4,-1.6 -32,-0.4 -36,-0.4 3,-0.2 0.791 89.0 34.9 -59.2 -30.8 29.8 32.6 40.1 87 90 A G T 3> S+ 0 0 0 -36,-0.7 4,-1.3 -34,-0.3 3,-0.5 0.170 81.8 109.2-109.7 15.5 26.6 30.7 40.7 88 91 A L H <> S+ 0 0 0 -3,-1.9 4,-2.6 1,-0.2 5,-0.2 0.792 70.9 66.8 -62.7 -31.5 27.6 27.3 39.2 89 92 A G H > S+ 0 0 22 -4,-0.3 4,-1.6 -3,-0.2 -1,-0.2 0.928 102.1 46.3 -50.8 -49.6 27.8 25.8 42.8 90 93 A Y H > S+ 0 0 13 -3,-0.5 4,-1.3 2,-0.2 -1,-0.2 0.913 113.2 48.9 -61.9 -41.1 24.0 26.2 43.2 91 94 A L H <>S+ 0 0 1 -4,-1.3 5,-2.3 1,-0.2 4,-0.3 0.883 107.7 55.2 -70.6 -36.5 23.2 24.7 39.7 92 95 A Q H ><5S+ 0 0 66 -4,-2.6 3,-1.2 1,-0.2 -1,-0.2 0.862 106.3 49.2 -65.4 -39.1 25.5 21.7 40.3 93 96 A R H 3<5S+ 0 0 176 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.865 107.7 57.5 -65.4 -34.3 23.8 20.6 43.5 94 97 A K T 3<5S- 0 0 139 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.500 119.2-111.3 -72.8 -6.1 20.5 21.0 41.6 95 98 A G T < 5 + 0 0 58 -3,-1.2 -3,-0.2 -4,-0.3 2,-0.1 0.598 60.2 158.0 85.4 10.0 21.6 18.5 39.0 96 99 A V < - 0 0 10 -5,-2.3 2,-0.5 -22,-0.1 -1,-0.3 -0.436 40.5-126.4 -67.8 140.9 21.9 20.9 36.1 97 100 A Q E -f 74 0A 87 -24,-2.3 -22,-2.0 -2,-0.1 2,-0.4 -0.812 24.9-154.7 -95.3 134.3 24.3 19.6 33.4 98 101 A S E -f 75 0A 0 -2,-0.5 20,-2.2 -24,-0.2 2,-0.4 -0.840 12.8-173.5-113.7 140.9 27.1 21.9 32.4 99 102 A Y E +g 118 0B 41 -24,-2.3 2,-0.3 -2,-0.4 20,-0.2 -0.996 19.3 149.8-129.1 139.6 29.1 22.1 29.2 100 103 A A E -g 119 0B 0 18,-2.0 20,-1.2 -2,-0.4 2,-0.1 -0.947 51.3 -68.5-162.3 168.2 32.2 24.3 28.6 101 104 A N E >> -g 120 0B 2 -24,-0.3 4,-2.2 -2,-0.3 3,-0.7 -0.423 43.9-126.9 -62.2 132.4 35.4 24.7 26.8 102 105 A Q H 3> S+ 0 0 67 18,-2.9 4,-2.6 1,-0.2 5,-0.2 0.879 112.6 60.8 -51.3 -33.6 37.9 22.1 28.1 103 106 A M H 3> S+ 0 0 65 17,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.865 103.2 49.5 -64.4 -35.0 40.2 25.2 28.7 104 107 A T H <> S+ 0 0 0 -3,-0.7 4,-2.7 41,-0.2 -1,-0.2 0.891 110.2 50.4 -66.2 -44.9 37.6 26.6 31.1 105 108 A I H X S+ 0 0 9 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.945 110.4 49.2 -59.0 -49.6 37.3 23.3 33.0 106 109 A D H X S+ 0 0 82 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.895 113.1 48.2 -58.5 -40.6 41.2 23.1 33.3 107 110 A L H X S+ 0 0 31 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.922 111.0 49.5 -66.2 -44.2 41.3 26.7 34.7 108 111 A A H X>S+ 0 0 0 -4,-2.7 5,-1.9 1,-0.2 4,-0.7 0.939 110.7 50.7 -61.5 -46.9 38.4 26.1 37.2 109 112 A K H ><5S+ 0 0 145 -4,-2.7 3,-0.8 1,-0.2 -1,-0.2 0.906 110.9 48.6 -57.9 -43.2 40.1 22.9 38.5 110 113 A E H 3<5S+ 0 0 155 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.813 113.7 46.8 -62.5 -39.2 43.4 24.7 39.0 111 114 A K H 3<5S- 0 0 91 -4,-1.8 -1,-0.2 -3,-0.2 -2,-0.2 0.412 112.2-106.0 -89.4 -2.4 41.9 27.6 40.8 112 115 A G T <<5S+ 0 0 74 -3,-0.8 -3,-0.2 -4,-0.7 -4,-0.1 0.717 74.9 131.6 85.4 22.8 39.6 26.0 43.3 113 116 A L < - 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