==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-NOV-06 2NXA . COMPND 2 MOLECULE: BETA-LACTAMASE II; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR F.J.MEDRANO MARTIN,A.J.VILA,J.M.GONZALEZ . 215 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9466.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 147 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 43 20.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 16 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 20.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 1 0 1 0 0 2 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 0 3 0 1 2 1 0 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 . 0 0 0 0 1 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 7 A T 0 0 116 0, 0.0 2,-1.0 0, 0.0 13,-0.8 0.000 360.0 360.0 360.0 52.0 0.4 3.0 29.2 2 8 A V E -A 13 0A 85 11,-0.2 2,-0.9 9,-0.1 11,-0.2 -0.663 360.0-172.5 -81.9 99.1 2.3 6.1 28.1 3 9 A I E +A 12 0A 62 9,-2.5 9,-2.7 -2,-1.0 2,-0.1 -0.845 16.1 179.8 -83.7 100.1 4.9 7.1 30.7 4 10 A K E -A 11 0A 129 -2,-0.9 7,-0.2 7,-0.3 2,-0.0 -0.293 15.1-133.3 -86.3-175.3 6.1 10.5 29.2 5 11 A N - 0 0 36 5,-1.2 -1,-0.2 -2,-0.1 6,-0.0 0.055 42.8 -54.0-114.9-140.7 8.7 12.6 31.0 6 12 A E S S+ 0 0 185 1,-0.1 -2,-0.0 -2,-0.0 0, 0.0 0.858 131.4 19.2 -66.1 -40.8 9.4 16.2 32.1 7 13 A T S S- 0 0 102 3,-0.1 -1,-0.1 0, 0.0 -3,-0.0 0.509 96.5-114.0-119.4 -10.1 8.9 17.7 28.6 8 14 A G S S+ 0 0 25 2,-0.3 17,-0.1 16,-0.0 -2,-0.0 0.274 92.3 110.1 81.1 -11.0 6.9 15.3 26.4 9 15 A T S S+ 0 0 40 15,-0.1 16,-1.2 20,-0.0 2,-0.3 0.920 79.7 40.4 -53.5 -49.6 10.1 15.0 24.4 10 16 A I E S+ B 0 24A 0 14,-0.2 -5,-1.2 12,-0.0 -2,-0.3 -0.797 71.1 165.3-107.0 146.9 10.6 11.5 25.7 11 17 A S E -AB 4 23A 15 12,-1.1 12,-2.0 -2,-0.3 2,-0.4 -0.957 15.1-165.8-158.4 136.7 7.8 8.9 26.1 12 18 A I E -AB 3 22A 0 -9,-2.7 -9,-2.5 -2,-0.3 2,-0.4 -0.987 4.3-172.1-127.2 144.7 7.6 5.1 26.6 13 19 A S E -AB 2 21A 37 8,-1.6 8,-2.2 -2,-0.4 -11,-0.2 -1.000 29.2-110.7-136.5 133.5 4.5 2.8 26.3 14 20 A Q E + B 0 20A 75 -13,-0.8 6,-0.3 -2,-0.4 3,-0.1 -0.325 27.5 177.6 -69.5 135.3 4.4 -0.8 27.3 15 21 A L E S- 0 0 54 4,-3.5 2,-0.3 1,-0.4 5,-0.2 0.698 75.1 -34.6 -96.1 -34.7 4.1 -3.5 24.7 16 22 A N E > S- B 0 19A 36 3,-2.1 3,-0.6 1,-0.0 -1,-0.4 -0.950 85.6 -54.8-164.8-171.7 4.3 -6.2 27.4 17 23 A K T 3 S+ 0 0 148 -2,-0.3 -1,-0.0 1,-0.2 3,-0.0 0.885 134.6 14.5 -37.6 -46.5 5.7 -7.2 30.8 18 24 A N T 3 S+ 0 0 31 1,-0.1 18,-2.6 17,-0.1 2,-0.5 0.371 113.1 75.4-120.4 3.7 9.3 -6.6 29.5 19 25 A V E < +BC 16 35A 0 -3,-0.6 -4,-3.5 16,-0.2 -3,-2.1 -0.977 48.3 170.9-130.1 121.9 9.1 -4.7 26.2 20 26 A W E -BC 14 34A 9 14,-2.8 14,-2.3 -2,-0.5 2,-0.4 -0.869 27.7-128.6-121.5 158.8 8.4 -1.0 25.9 21 27 A V E -BC 13 33A 4 -8,-2.2 -8,-1.6 -2,-0.3 2,-0.4 -0.886 18.8-153.9-101.7 134.1 8.6 1.4 23.0 22 28 A H E -BC 12 32A 1 10,-2.5 10,-1.7 -2,-0.4 2,-0.4 -0.922 12.5-176.6-104.3 146.0 10.6 4.6 23.3 23 29 A T E +BC 11 31A 31 -12,-2.0 -12,-1.1 -2,-0.4 2,-0.3 -0.990 2.8 179.7-141.1 126.0 9.7 7.6 21.2 24 30 A E E -BC 10 30A 1 6,-1.9 6,-1.5 -2,-0.4 2,-0.3 -0.988 21.9-134.7-129.6 143.9 11.6 10.9 21.1 25 31 A L E C 0 29A 85 -16,-1.2 23,-0.1 -2,-0.3 -2,-0.0 -0.720 360.0 360.0 -96.1 144.8 10.8 14.0 19.0 26 32 A G 0 0 75 2,-0.9 -1,-0.1 -2,-0.3 -17,-0.0 0.631 360.0 360.0-133.5 360.0 13.8 15.7 17.3 27 ! 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 28 39 A V 0 0 122 0, 0.0 -2,-0.9 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 110.3 9.3 14.0 13.7 29 40 A P E -C 25 0A 52 0, 0.0 2,-0.4 0, 0.0 -4,-0.2 -0.474 360.0-158.1 -84.8 150.4 8.9 11.2 16.3 30 41 A S E -C 24 0A 4 -6,-1.5 -6,-1.9 169,-0.2 2,-0.3 -0.986 3.7-149.7-136.5 133.2 11.4 8.3 16.4 31 42 A N E +C 23 0A 8 167,-3.1 2,-0.3 -2,-0.4 -8,-0.2 -0.733 24.4 149.1-105.2 158.9 10.9 4.9 17.9 32 43 A G E -C 22 0A 0 -10,-1.7 -10,-2.5 -2,-0.3 2,-0.3 -0.860 39.3-101.3-165.7 177.5 13.1 2.3 19.5 33 44 A L E -CD 21 44A 0 11,-1.5 11,-2.1 -12,-0.3 2,-0.4 -0.857 11.4-151.7-114.4 156.8 12.6 -0.4 22.2 34 45 A V E -CD 20 43A 0 -14,-2.3 -14,-2.8 -2,-0.3 2,-0.6 -1.000 16.5-160.7-120.5 123.3 13.4 -0.7 25.9 35 46 A L E -CD 19 42A 0 7,-2.8 7,-2.2 -2,-0.4 2,-1.0 -0.942 6.6-154.4-110.9 116.1 14.0 -4.3 27.0 36 47 A N E + D 0 41A 22 -18,-2.6 2,-0.2 -2,-0.6 5,-0.2 -0.848 29.2 168.2 -89.0 100.3 13.7 -5.0 30.7 37 48 A T E > - D 0 40A 1 3,-1.7 3,-1.0 -2,-1.0 88,-0.2 -0.621 49.8-108.2-110.5 171.4 15.8 -8.0 31.1 38 49 A S T 3 S+ 0 0 67 86,-0.4 87,-0.2 1,-0.2 3,-0.1 0.484 118.3 50.3 -81.8 -2.7 17.0 -9.6 34.4 39 50 A K T 3 S- 0 0 147 1,-0.5 -1,-0.2 85,-0.2 2,-0.2 0.256 125.8 -64.4-114.3 13.0 20.6 -8.4 33.6 40 51 A G E < -D 37 0A 4 -3,-1.0 -3,-1.7 84,-0.1 -1,-0.5 -0.722 67.6 -52.4 130.1 172.5 19.8 -4.7 32.8 41 52 A L E -De 36 68A 0 26,-3.2 28,-3.0 -2,-0.2 29,-1.1 -0.714 44.3-162.7 -87.0 139.2 18.0 -2.6 30.3 42 53 A V E -De 35 70A 0 -7,-2.2 -7,-2.8 -2,-0.3 2,-0.4 -0.995 5.8-153.8-121.6 126.7 18.7 -3.0 26.6 43 54 A L E -De 34 71A 0 27,-2.6 29,-2.7 -2,-0.4 2,-0.8 -0.837 11.3-148.4 -99.2 129.8 17.7 -0.4 24.1 44 55 A V E S-De 33 72A 0 -11,-2.1 -11,-1.5 -2,-0.4 -22,-0.2 -0.920 85.5 -11.8 -86.3 114.2 16.9 -1.1 20.5 45 56 A D S S- 0 0 2 27,-3.8 -1,-0.3 -2,-0.8 28,-0.1 0.573 71.1-141.5 64.3 138.4 18.2 2.2 19.2 46 57 A S - 0 0 4 34,-0.8 2,-0.2 1,-0.2 35,-0.1 0.378 40.6 -72.4 -94.4-127.1 19.0 5.2 21.4 47 58 A S - 0 0 0 2,-0.2 36,-1.0 33,-0.1 35,-0.3 -0.721 38.6 -80.8-138.2-173.5 18.1 8.7 20.2 48 59 A W S S- 0 0 61 -2,-0.2 2,-0.3 34,-0.2 32,-0.2 0.851 103.6 -8.9 -53.8 -46.0 18.6 11.8 18.0 49 60 A D S > S- 0 0 74 33,-0.1 4,-1.6 30,-0.1 34,-0.4 -0.836 78.0 -87.4-147.4-178.9 21.4 13.1 20.0 50 61 A D H > S+ 0 0 48 32,-0.5 4,-2.5 -2,-0.3 5,-0.2 0.836 119.8 57.3 -63.6 -35.6 23.5 12.8 23.1 51 62 A K H > S+ 0 0 143 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.954 113.4 36.3 -64.9 -52.3 21.0 15.1 25.0 52 63 A L H > S+ 0 0 14 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.666 113.6 58.6 -73.7 -25.8 17.9 12.9 24.4 53 64 A T H X S+ 0 0 0 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.944 108.9 45.5 -68.5 -44.7 20.0 9.7 24.7 54 65 A K H X S+ 0 0 74 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.904 112.6 49.8 -58.0 -46.2 21.0 10.8 28.2 55 66 A E H X S+ 0 0 45 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.880 113.0 48.4 -64.2 -38.0 17.4 11.8 29.1 56 67 A L H X S+ 0 0 0 -4,-1.7 4,-2.2 2,-0.2 5,-0.2 0.913 112.4 45.8 -64.0 -50.3 16.2 8.4 27.8 57 68 A I H X S+ 0 0 0 -4,-2.7 4,-3.6 2,-0.2 5,-0.3 0.965 115.7 48.3 -59.0 -48.2 18.8 6.3 29.6 58 69 A E H X S+ 0 0 95 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.905 110.9 50.1 -59.8 -43.7 18.1 8.3 32.8 59 70 A M H X S+ 0 0 28 -4,-2.5 4,-1.8 -5,-0.2 -1,-0.2 0.860 116.0 41.2 -67.5 -39.2 14.4 8.0 32.5 60 71 A V H X S+ 0 0 0 -4,-2.2 4,-3.2 2,-0.2 5,-0.3 0.861 111.7 54.4 -75.5 -39.4 14.5 4.2 32.0 61 72 A E H X>S+ 0 0 24 -4,-3.6 4,-1.6 -5,-0.2 5,-0.7 0.927 113.0 44.1 -60.0 -40.2 17.2 3.5 34.6 62 73 A K H <5S+ 0 0 169 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.940 117.3 44.3 -68.4 -47.5 15.0 5.3 37.2 63 74 A K H <5S+ 0 0 91 -4,-1.8 -2,-0.2 -5,-0.2 -3,-0.2 0.955 124.1 32.7 -62.7 -49.7 11.7 3.7 36.1 64 75 A F H <5S- 0 0 26 -4,-3.2 -1,-0.2 2,-0.2 -2,-0.2 0.632 96.4-134.2 -92.9 -11.2 13.1 0.2 35.8 65 76 A Q T <5S+ 0 0 158 -4,-1.6 2,-0.3 -5,-0.3 -3,-0.2 0.874 71.8 97.4 66.0 45.9 15.7 0.3 38.6 66 77 A K S > S- 0 0 27 1,-0.1 3,-3.2 2,-0.0 4,-1.8 -0.565 76.1-105.6 -74.2 143.9 22.1 7.7 10.4 78 89 A A H 3> S+ 0 0 48 1,-0.3 4,-1.6 -2,-0.2 5,-0.1 0.755 118.4 56.9 -26.4 -49.5 22.4 10.7 12.8 79 90 A D H 34 S+ 0 0 26 1,-0.2 -1,-0.3 2,-0.2 -30,-0.1 0.506 117.3 33.8 -68.9 -4.6 18.9 9.9 14.5 80 91 A H H <4 S+ 0 0 0 -3,-3.2 -34,-0.8 -32,-0.2 -2,-0.2 0.635 129.4 32.2-120.8 -32.2 20.0 6.4 15.5 81 92 A I H >< S+ 0 0 0 -4,-1.8 3,-2.0 -33,-0.1 4,-0.2 0.377 89.9 102.9-105.3 -6.5 23.8 6.8 16.1 82 93 A G T 3< S+ 0 0 9 -4,-1.6 3,-0.5 -5,-0.4 -32,-0.5 0.829 82.6 45.5 -59.9 -35.8 23.5 10.4 17.5 83 94 A G T 3> S+ 0 0 0 -36,-1.0 4,-1.9 -34,-0.4 3,-0.3 0.111 77.4 114.8 -92.1 24.8 23.8 9.5 21.1 84 95 A I H <> S+ 0 0 5 -3,-2.0 4,-2.6 1,-0.2 5,-0.2 0.859 71.8 56.5 -61.2 -36.0 26.8 7.2 20.5 85 96 A K H > S+ 0 0 106 -3,-0.5 4,-1.7 2,-0.2 -1,-0.2 0.887 107.3 50.7 -63.2 -36.7 29.2 9.4 22.5 86 97 A T H > S+ 0 0 1 -3,-0.3 4,-1.7 2,-0.2 6,-0.2 0.918 110.9 48.3 -65.0 -47.4 26.8 9.1 25.5 87 98 A L H <>S+ 0 0 0 -4,-1.9 5,-2.7 1,-0.2 4,-0.5 0.950 113.9 44.3 -61.3 -52.2 26.7 5.3 25.2 88 99 A K H <5S+ 0 0 104 -4,-2.6 3,-0.4 1,-0.2 -1,-0.2 0.830 112.9 50.4 -65.5 -30.7 30.4 4.8 24.9 89 100 A E H <5S+ 0 0 107 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.770 112.0 47.8 -83.9 -23.1 31.4 7.1 27.7 90 101 A R T <5S- 0 0 85 -4,-1.7 -1,-0.2 -3,-0.3 -2,-0.2 0.425 119.2-109.9 -91.4 -2.3 28.9 5.5 30.1 91 102 A G T 5 + 0 0 59 -4,-0.5 2,-0.5 -3,-0.4 -3,-0.2 0.803 64.2 154.3 79.1 25.7 30.1 2.1 29.2 92 103 A I < - 0 0 7 -5,-2.7 2,-0.3 -6,-0.2 -1,-0.3 -0.791 47.4-122.5 -90.8 121.1 27.0 1.0 27.3 93 104 A K E -f 70 0A 109 -24,-2.2 -22,-3.1 -2,-0.5 2,-0.8 -0.488 22.9-156.0 -67.8 123.4 27.8 -1.6 24.7 94 105 A A E -f 71 0A 5 -2,-0.3 19,-3.9 -24,-0.2 2,-0.3 -0.879 10.4-160.5-109.8 101.1 26.6 -0.2 21.3 95 106 A H E +f 72 0A 11 -24,-3.7 -22,-2.9 -2,-0.8 2,-0.3 -0.619 25.2 142.6 -81.8 140.4 26.0 -3.2 19.1 96 107 A S - 0 0 0 -2,-0.3 20,-2.8 -24,-0.2 19,-0.4 -0.958 51.5 -90.1-162.2 166.2 25.9 -2.7 15.3 97 108 A T B > -g 116 0B 9 -24,-0.3 4,-2.0 -2,-0.3 17,-0.3 -0.360 44.0-107.5 -73.7 166.7 26.9 -4.5 12.2 98 109 A A H > S+ 0 0 60 18,-0.7 4,-3.0 16,-0.3 5,-0.2 0.896 122.2 53.9 -60.7 -38.4 30.4 -3.8 10.8 99 110 A L H > S+ 0 0 47 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.917 105.7 50.0 -68.9 -39.8 28.8 -1.8 8.1 100 111 A T H > S+ 0 0 0 1,-0.2 4,-2.5 41,-0.2 -1,-0.2 0.946 113.3 48.6 -61.5 -41.7 26.8 0.4 10.4 101 112 A A H X S+ 0 0 2 -4,-2.0 4,-3.4 2,-0.2 -2,-0.2 0.929 110.2 49.1 -66.2 -46.6 30.1 1.0 12.3 102 113 A E H X S+ 0 0 117 -4,-3.0 4,-2.8 1,-0.2 -1,-0.2 0.909 113.3 47.6 -64.4 -35.2 32.1 1.8 9.2 103 114 A L H X S+ 0 0 18 -4,-2.4 4,-1.4 2,-0.2 -1,-0.2 0.858 111.6 51.1 -64.0 -42.0 29.3 4.2 8.1 104 115 A A H <>S+ 0 0 0 -4,-2.5 5,-2.6 -5,-0.2 3,-0.4 0.963 112.9 45.4 -60.4 -50.2 29.3 5.7 11.6 105 116 A K H ><5S+ 0 0 132 -4,-3.4 3,-2.0 1,-0.2 -2,-0.2 0.944 110.9 52.7 -56.8 -46.9 33.1 6.2 11.5 106 117 A K H 3<5S+ 0 0 156 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.753 107.9 52.4 -63.0 -27.0 32.9 7.6 7.9 107 118 A N T 3<5S- 0 0 94 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.246 125.9-101.0 -94.2 11.3 30.4 10.2 9.1 108 119 A G T < 5S+ 0 0 69 -3,-2.0 -3,-0.2 1,-0.3 2,-0.1 0.555 79.2 131.4 86.9 8.4 32.6 11.3 11.9 109 120 A Y < - 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