==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-OCT-98 4ZNB . COMPND 2 MOLECULE: METALLO-BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES FRAGILIS; . AUTHOR Z.LI,O.HERZBERG . 450 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18972.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 326 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 87 19.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 . 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 . 34 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 22.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.0 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 0 2 0 2 0 2 0 1 0 1 2 0 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 0 5 1 4 2 0 1 1 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 . 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 21 A S 0 0 89 0, 0.0 2,-0.7 0, 0.0 10,-0.2 0.000 360.0 360.0 360.0 140.1 33.6 27.6 31.7 2 22 A V E -A 10 0A 79 8,-2.4 8,-2.0 0, 0.0 2,-0.2 -0.873 360.0-146.5-101.7 108.8 35.1 26.5 35.0 3 23 A K E +A 9 0A 85 -2,-0.7 6,-0.3 6,-0.2 2,-0.2 -0.527 25.1 167.7 -78.5 140.6 38.5 28.0 35.4 4 24 A I E > -A 8 0A 38 4,-3.2 4,-0.7 1,-0.2 3,-0.5 -0.720 39.0 -53.3-136.0-172.0 41.2 26.1 37.2 5 25 A S T >4 S+ 0 0 45 -2,-0.2 3,-0.7 1,-0.2 -1,-0.2 -0.091 107.9 36.6 -62.3 165.1 45.0 26.1 37.8 6 26 A D T 34 S- 0 0 67 1,-0.2 -1,-0.2 16,-0.0 3,-0.1 0.687 127.9 -67.3 62.6 29.3 47.6 26.2 35.0 7 27 A D T 34 S+ 0 0 89 -3,-0.5 16,-2.7 1,-0.2 2,-0.3 0.857 99.6 136.4 62.6 37.9 45.7 28.5 32.6 8 28 A I E << -AB 4 22A 3 -4,-0.7 -4,-3.2 -3,-0.7 2,-0.3 -0.897 31.1-178.6-120.4 144.9 43.0 25.8 32.0 9 29 A S E -AB 3 21A 33 12,-1.7 12,-2.5 -2,-0.3 2,-0.4 -0.982 11.9-150.0-138.7 149.9 39.2 26.0 31.9 10 30 A I E -AB 2 20A 2 -8,-2.0 -8,-2.4 -2,-0.3 2,-0.5 -0.980 6.4-167.2-128.1 131.9 36.5 23.3 31.4 11 31 A T E - B 0 19A 34 8,-3.6 8,-2.5 -2,-0.4 2,-0.3 -0.944 17.2-135.4-122.7 124.3 33.0 23.6 29.8 12 32 A Q E + B 0 18A 97 -2,-0.5 6,-0.2 6,-0.2 3,-0.1 -0.525 23.7 173.2 -80.0 132.0 30.3 21.0 30.0 13 33 A L S S- 0 0 6 4,-2.0 2,-0.3 1,-0.3 5,-0.2 0.499 71.1 -13.9-109.6 -14.8 28.4 20.1 26.9 14 34 A S S S- 0 0 16 3,-1.6 3,-0.4 1,-0.1 -1,-0.3 -0.964 83.9 -76.2-170.1 179.0 26.4 17.2 28.5 15 35 A D S S+ 0 0 145 -2,-0.3 -1,-0.1 1,-0.2 -3,-0.0 0.920 129.7 23.2 -57.1 -44.1 26.3 14.9 31.5 16 36 A K S S+ 0 0 83 -3,-0.1 23,-2.7 22,-0.1 2,-0.4 0.378 113.8 75.1-106.2 4.2 29.2 12.8 30.3 17 37 A V E + C 0 38A 0 -3,-0.4 -4,-2.0 21,-0.2 -3,-1.6 -0.969 49.2 172.6-127.7 133.4 31.0 15.2 28.0 18 38 A Y E -BC 12 37A 32 19,-1.9 19,-2.0 -2,-0.4 2,-0.4 -0.944 16.5-152.2-132.8 151.0 33.2 18.1 28.8 19 39 A T E -BC 11 36A 7 -8,-2.5 -8,-3.6 -2,-0.3 2,-0.3 -0.989 15.0-163.2-130.8 121.3 35.4 20.4 26.7 20 40 A Y E -BC 10 35A 0 15,-1.0 15,-1.2 -2,-0.4 2,-0.5 -0.742 12.2-152.5-105.7 156.1 38.5 22.2 28.1 21 41 A V E -BC 9 34A 42 -12,-2.5 -12,-1.7 -2,-0.3 2,-0.7 -0.986 11.1-169.6-126.1 113.8 40.7 25.1 26.9 22 42 A S E -BC 8 33A 0 11,-3.1 11,-1.2 -2,-0.5 -14,-0.2 -0.890 12.0-149.6-110.2 104.7 44.4 25.1 28.0 23 43 A L E + C 0 32A 63 -16,-2.7 2,-0.3 -2,-0.7 8,-0.1 -0.503 22.5 179.7 -71.0 138.7 46.2 28.4 27.3 24 44 A A E - C 0 31A 8 7,-3.0 7,-2.0 -2,-0.2 2,-0.5 -0.997 29.5-119.4-146.2 146.3 49.9 27.9 26.6 25 45 A E E + C 0 30A 54 -2,-0.3 5,-0.2 5,-0.3 -2,-0.0 -0.712 34.2 173.4 -87.6 124.6 53.0 30.1 25.8 26 46 A I 0 0 63 3,-2.5 -1,-0.1 -2,-0.5 4,-0.1 0.843 360.0 360.0 -95.6 -96.2 54.7 29.3 22.5 27 47 A E 0 0 139 2,-0.1 -1,-0.1 0, 0.0 3,-0.1 -0.643 360.0 360.0-116.3 360.0 57.5 31.3 20.9 28 ! 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 29 50 A G 0 0 76 0, 0.0 -3,-2.5 0, 0.0 2,-1.7 0.000 360.0 360.0 360.0 111.9 52.0 33.9 21.9 30 51 A M E -C 25 0A 107 -5,-0.2 -5,-0.3 -4,-0.1 -7,-0.0 -0.638 360.0-161.9 -82.4 83.1 49.7 32.5 24.7 31 52 A V E -C 24 0A 64 -7,-2.0 -7,-3.0 -2,-1.7 2,-0.4 -0.481 10.7-135.4 -73.0 130.9 48.0 29.9 22.4 32 53 A P E -C 23 0A 52 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.789 21.8-169.5 -91.7 126.8 44.7 28.3 23.4 33 54 A S E -C 22 0A 3 -11,-1.2 -11,-3.1 -2,-0.4 2,-0.2 -0.958 4.5-153.8-121.8 134.3 44.3 24.4 23.0 34 55 A N E +C 21 0A 3 167,-2.6 2,-0.3 -2,-0.4 -13,-0.2 -0.630 21.7 150.3-107.1 159.1 41.2 22.3 23.2 35 56 A G E -C 20 0A 0 -15,-1.2 -15,-1.0 -2,-0.2 2,-0.3 -0.856 34.1-107.3-160.3-170.5 40.5 18.7 24.1 36 57 A M E -CD 19 47A 0 11,-1.7 11,-1.5 -2,-0.3 2,-0.3 -0.828 7.0-154.4-130.8 169.7 37.6 16.6 25.6 37 58 A I E -CD 18 46A 0 -19,-2.0 -19,-1.9 -2,-0.3 2,-0.5 -0.881 17.9-175.1-145.6 102.2 36.8 14.8 28.9 38 59 A V E -CD 17 45A 0 7,-1.6 7,-2.6 -2,-0.3 2,-0.3 -0.927 8.8-164.4-104.9 128.4 34.3 12.0 28.4 39 60 A I E + D 0 44A 21 -23,-2.7 2,-0.3 -2,-0.5 5,-0.2 -0.920 19.9 158.2-121.1 145.0 33.1 10.2 31.5 40 61 A N E > S- D 0 43A 16 3,-2.4 3,-0.6 -2,-0.3 90,-0.1 -0.870 74.9 -5.4-162.9 120.7 31.2 6.9 32.2 41 62 A N T 3 S- 0 0 95 -2,-0.3 3,-0.1 1,-0.2 28,-0.0 0.880 127.9 -56.7 58.4 40.8 31.1 4.8 35.5 42 63 A H T 3 S+ 0 0 131 1,-0.2 28,-1.9 25,-0.1 2,-0.4 0.813 115.2 116.0 61.7 32.2 33.7 7.1 37.1 43 64 A Q E < -De 40 70A 53 -3,-0.6 -3,-2.4 26,-0.3 2,-0.3 -0.997 49.9-154.9-131.3 137.2 36.1 6.4 34.3 44 65 A A E -De 39 71A 0 26,-2.3 28,-2.4 -2,-0.4 29,-1.6 -0.818 10.6-151.2-117.7 150.7 37.3 9.2 32.0 45 66 A A E -De 38 73A 0 -7,-2.6 -7,-1.6 -2,-0.3 2,-0.6 -0.944 14.1-150.5-114.4 137.5 38.7 9.4 28.4 46 67 A L E -De 37 74A 0 27,-2.4 29,-1.9 -2,-0.4 2,-0.8 -0.961 4.5-162.0-111.7 118.4 41.0 12.2 27.6 47 68 A L E -De 36 75A 1 -11,-1.5 -11,-1.7 -2,-0.6 27,-0.1 -0.883 68.6 -16.4-103.9 99.7 40.9 13.3 24.0 48 69 A D S S- 0 0 2 27,-0.8 -12,-0.2 -2,-0.8 35,-0.2 0.280 73.4-123.9 84.8 150.5 44.2 15.3 23.4 49 70 A T - 0 0 0 34,-1.7 36,-0.3 1,-0.2 38,-0.1 -0.792 27.2-100.4-119.1 164.7 46.4 16.6 26.2 50 71 A P - 0 0 0 0, 0.0 36,-0.6 0, 0.0 35,-0.3 -0.030 58.7 -78.3 -67.8-169.9 47.6 20.2 26.7 51 72 A I S S+ 0 0 67 -29,-0.2 2,-0.3 34,-0.2 31,-0.1 0.469 104.6 22.5 -74.3 -1.2 51.1 21.1 25.5 52 73 A N S > S- 0 0 53 1,-0.1 4,-2.1 30,-0.1 34,-0.3 -0.998 75.7-102.2-160.8 169.9 52.8 19.5 28.5 53 74 A D H > S+ 0 0 68 32,-0.5 4,-2.2 -2,-0.3 5,-0.1 0.743 113.8 55.1 -59.0 -36.0 53.1 17.1 31.5 54 75 A A H > S+ 0 0 51 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.984 111.9 40.0 -64.8 -61.0 52.4 19.9 34.0 55 76 A Q H > S+ 0 0 8 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.840 114.5 55.0 -59.3 -35.1 49.1 21.1 32.6 56 77 A T H X S+ 0 0 0 -4,-2.1 4,-3.0 2,-0.2 3,-0.3 0.975 106.1 50.6 -65.3 -48.1 48.0 17.6 31.9 57 78 A E H X S+ 0 0 92 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.875 109.4 51.6 -55.3 -39.6 48.6 16.5 35.5 58 79 A T H X S+ 0 0 42 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.900 113.2 44.5 -63.9 -41.4 46.5 19.5 36.7 59 80 A L H X S+ 0 0 0 -4,-1.8 4,-1.6 -3,-0.3 -2,-0.2 0.904 113.4 49.8 -68.8 -45.8 43.6 18.5 34.4 60 81 A V H X S+ 0 0 12 -4,-3.0 4,-1.1 1,-0.2 11,-0.3 0.793 112.6 48.3 -64.9 -30.4 43.8 14.8 35.3 61 82 A N H X S+ 0 0 61 -4,-1.9 4,-3.1 -5,-0.3 5,-0.2 0.900 108.0 52.5 -78.0 -40.2 43.7 15.7 39.0 62 83 A W H X>S+ 0 0 46 -4,-2.1 4,-2.8 1,-0.2 5,-1.1 0.848 108.1 53.2 -62.6 -34.4 40.8 18.0 38.7 63 84 A V H <5S+ 0 0 0 -4,-1.6 6,-1.0 3,-0.2 4,-0.4 0.884 112.8 43.1 -68.0 -38.5 38.9 15.3 37.0 64 85 A A H <5S+ 0 0 42 -4,-1.1 4,-0.4 4,-0.2 -2,-0.2 0.919 123.2 38.2 -70.0 -46.1 39.6 12.9 39.8 65 86 A D H <5S+ 0 0 114 -4,-3.1 -2,-0.2 3,-0.1 -3,-0.2 0.973 133.1 19.9 -69.9 -58.2 38.9 15.4 42.5 66 87 A S T <5S+ 0 0 57 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.1 0.839 133.1 37.9 -85.3 -39.9 35.9 17.4 41.0 67 88 A L S > S- 0 0 16 1,-0.1 3,-1.9 2,-0.1 4,-1.7 -0.225 77.3-111.1 -60.6 149.2 51.4 17.7 17.5 81 102 A G H 3> S+ 0 0 37 1,-0.3 4,-2.0 2,-0.2 5,-0.2 0.736 114.9 67.3 -50.1 -33.0 52.2 18.8 21.1 82 103 A D H 34 S+ 0 0 18 1,-0.2 -1,-0.3 2,-0.2 -31,-0.1 0.366 113.4 36.3 -71.6 8.7 48.7 20.2 21.6 83 104 A C H <4 S+ 0 0 0 -3,-1.9 -34,-1.7 -35,-0.2 -2,-0.2 0.655 135.8 11.8-124.4 -51.3 47.7 16.6 21.3 84 105 A I H >< S+ 0 0 2 -4,-1.7 3,-2.1 -36,-0.2 4,-0.4 0.261 85.4 113.3-119.6 16.1 50.3 14.4 23.0 85 106 A G T 3< S+ 0 0 26 -4,-2.0 -32,-0.5 -35,-0.3 3,-0.3 0.797 90.1 36.9 -56.9 -29.8 52.5 16.9 24.8 86 107 A G T 3> S+ 0 0 0 -36,-0.6 4,-1.5 -34,-0.3 -1,-0.3 0.151 84.4 104.4-110.5 19.8 51.4 15.4 28.1 87 108 A L H <> S+ 0 0 0 -3,-2.1 4,-2.5 1,-0.2 5,-0.2 0.763 71.7 66.7 -70.2 -27.2 51.2 11.8 27.1 88 109 A G H > S+ 0 0 16 -4,-0.4 4,-1.1 -3,-0.3 -1,-0.2 0.921 105.5 40.8 -59.0 -46.6 54.5 11.1 28.9 89 110 A Y H > S+ 0 0 19 -3,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.875 112.4 55.2 -68.5 -40.3 52.8 11.8 32.3 90 111 A L H X>S+ 0 0 0 -4,-1.5 5,-2.4 1,-0.2 4,-0.9 0.901 106.1 52.4 -62.2 -38.2 49.6 9.9 31.3 91 112 A Q H <5S+ 0 0 68 -4,-2.5 -1,-0.2 1,-0.2 3,-0.2 0.844 106.3 52.9 -68.2 -30.0 51.7 6.9 30.5 92 113 A K H <5S+ 0 0 162 -4,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.892 106.5 53.9 -70.1 -35.7 53.3 7.1 33.9 93 114 A K H <5S- 0 0 118 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.696 121.7-111.7 -70.6 -17.3 49.7 7.1 35.3 94 115 A G T <5 + 0 0 58 -4,-0.9 2,-0.3 -3,-0.2 -3,-0.2 0.640 55.0 169.4 95.0 17.5 49.1 4.0 33.4 95 116 A V < - 0 0 4 -5,-2.4 -1,-0.2 -6,-0.1 -22,-0.2 -0.470 30.7-131.2 -70.8 122.8 46.6 5.4 30.9 96 117 A Q E -f 73 0A 84 -24,-1.9 -22,-1.3 -2,-0.3 2,-0.3 -0.480 28.2-159.1 -72.0 140.3 45.7 3.2 27.9 97 118 A S E -f 74 0A 0 -24,-0.2 20,-2.0 -2,-0.2 2,-0.4 -0.927 18.6-172.3-131.4 150.7 45.9 4.9 24.5 98 119 A Y E +g 117 0B 45 -24,-2.2 2,-0.3 -2,-0.3 20,-0.2 -0.999 19.9 153.8-136.6 137.1 44.6 4.5 21.0 99 120 A A E -g 118 0B 0 18,-2.2 20,-1.6 -2,-0.4 -22,-0.1 -0.989 51.8 -72.9-159.6 160.1 45.6 6.4 17.9 100 121 A N E >> -g 119 0B 2 -24,-0.4 4,-2.0 -2,-0.3 3,-1.3 -0.291 46.3-124.1 -55.5 132.7 45.9 6.4 14.2 101 122 A Q H 3> S+ 0 0 62 18,-2.8 4,-2.3 1,-0.3 5,-0.2 0.880 114.2 63.0 -48.9 -35.4 48.8 4.1 13.4 102 123 A M H 3> S+ 0 0 66 17,-0.4 4,-1.9 1,-0.2 -1,-0.3 0.833 102.2 48.0 -59.4 -36.4 50.1 7.1 11.5 103 124 A T H <> S+ 0 0 0 -3,-1.3 4,-2.7 41,-0.2 5,-0.3 0.911 108.8 53.8 -70.7 -43.3 50.3 9.1 14.8 104 125 A I H X S+ 0 0 5 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.916 111.4 45.9 -57.0 -44.4 52.1 6.2 16.5 105 126 A D H X S+ 0 0 75 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.839 112.9 47.5 -68.3 -41.3 54.7 6.2 13.7 106 127 A L H X S+ 0 0 32 -4,-1.9 4,-0.9 2,-0.2 6,-0.2 0.948 114.3 46.8 -65.8 -46.5 55.3 9.9 13.6 107 128 A A H <>S+ 0 0 0 -4,-2.7 5,-2.9 1,-0.2 3,-0.2 0.880 114.5 50.8 -61.0 -38.3 55.6 10.1 17.4 108 129 A K H ><5S+ 0 0 119 -4,-1.8 3,-1.9 -5,-0.3 -2,-0.2 0.967 109.5 45.7 -63.8 -56.4 57.9 7.1 17.2 109 130 A E H 3<5S+ 0 0 147 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.554 114.8 51.7 -65.9 -11.6 60.3 8.4 14.5 110 131 A K T 3<5S- 0 0 86 -4,-0.9 -1,-0.3 -3,-0.2 -2,-0.2 0.298 111.6-117.7-106.1 5.6 60.5 11.7 16.4 111 132 A G T < 5S+ 0 0 71 -3,-1.9 -3,-0.2 1,-0.2 -2,-0.1 0.782 70.0 138.6 64.9 21.5 61.3 10.2 19.8 112 133 A L < - 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