==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-DEC-04 2BFK . COMPND 2 MOLECULE: BETA-LACTAMASE II; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR A.M.DAVIES,R.M.RASIA,A.J.VILA,B.J.SUTTON,S.M.FABIANE . 440 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19052.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 315 71.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 92 20.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 . 40 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 20.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.4 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 2 2 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 4 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 . 4 0 6 0 3 3 0 0 2 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 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 33 A T 0 0 114 0, 0.0 13,-2.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 110.5 15.2 7.1 27.0 2 34 A V E -A 13 0A 91 11,-0.2 2,-0.4 9,-0.0 11,-0.2 -0.892 360.0-170.0-113.7 142.7 16.0 9.0 23.8 3 35 A I E +A 12 0A 58 9,-2.5 9,-2.5 -2,-0.4 2,-0.2 -0.992 9.2 176.8-136.8 130.7 13.9 11.7 22.0 4 36 A K E -A 11 0A 134 -2,-0.4 2,-0.3 7,-0.2 7,-0.2 -0.694 28.9-108.3-126.5 177.2 14.3 13.3 18.6 5 37 A N > - 0 0 7 5,-1.3 3,-1.9 -2,-0.2 5,-0.2 -0.696 45.9-100.1-101.5 154.8 12.9 15.6 16.0 6 38 A E T 3 S+ 0 0 173 1,-0.3 -1,-0.1 -2,-0.3 -2,-0.0 0.797 125.9 53.5 -40.8 -35.7 11.3 14.4 12.7 7 39 A T T 3 S- 0 0 91 3,-0.1 -1,-0.3 1,-0.1 -3,-0.0 0.769 99.6-135.9 -74.8 -32.0 14.7 15.3 11.2 8 40 A G S < S+ 0 0 27 -3,-1.9 -2,-0.1 2,-0.3 3,-0.1 0.519 77.3 109.8 83.8 5.1 16.9 13.4 13.6 9 41 A T S S+ 0 0 37 1,-0.2 16,-2.6 15,-0.1 2,-0.4 0.587 75.9 45.5 -87.1 -14.2 19.3 16.4 13.8 10 42 A I E + B 0 24A 0 14,-0.2 -5,-1.3 -5,-0.2 2,-0.3 -0.987 67.8 163.3-134.8 124.8 18.3 17.1 17.4 11 43 A S E -AB 4 23A 22 12,-2.3 12,-2.9 -2,-0.4 2,-0.4 -0.976 20.5-157.7-140.4 153.4 18.0 14.5 20.2 12 44 A I E -AB 3 22A 9 -9,-2.5 -9,-2.5 -2,-0.3 2,-0.4 -1.000 10.9-168.2-133.8 128.9 17.8 14.4 23.9 13 45 A S E -AB 2 21A 35 8,-2.6 8,-3.0 -2,-0.4 2,-0.3 -0.969 24.2-119.2-123.1 133.8 18.7 11.4 26.0 14 47 A Q E + B 0 20A 79 -13,-2.5 6,-0.3 -2,-0.4 3,-0.1 -0.509 30.2 172.7 -72.1 131.2 18.1 10.9 29.7 15 48 A L - 0 0 54 4,-3.1 2,-0.2 1,-0.4 5,-0.2 0.779 69.6 -21.4-101.5 -48.9 21.2 10.4 31.7 16 49 A N S S- 0 0 68 3,-2.0 -1,-0.4 1,-0.0 3,-0.4 -0.775 95.7 -57.5-144.2-172.3 19.7 10.5 35.2 17 50 A K S S+ 0 0 166 -2,-0.2 -3,-0.0 1,-0.2 -1,-0.0 0.897 130.7 5.2 -39.1 -66.8 16.5 11.8 36.8 18 51 A N S S+ 0 0 58 -4,-0.0 23,-2.4 22,-0.0 2,-0.5 0.175 113.3 92.3-112.4 17.5 16.8 15.5 35.9 19 52 A V E + C 0 40A 0 -3,-0.4 -4,-3.1 21,-0.2 -3,-2.0 -0.950 47.1 169.0-119.8 117.1 19.8 15.3 33.7 20 53 A W E -BC 14 39A 11 19,-2.6 19,-2.9 -2,-0.5 2,-0.5 -0.892 28.0-132.3-122.8 154.3 19.5 14.9 30.0 21 54 A V E -BC 13 38A 10 -8,-3.0 -8,-2.6 -2,-0.3 2,-0.4 -0.919 17.4-157.3-107.5 127.3 22.1 15.2 27.2 22 55 A H E -BC 12 37A 0 15,-1.9 15,-1.7 -2,-0.5 2,-0.4 -0.881 10.6-174.6-106.3 137.0 21.1 17.2 24.1 23 56 A T E -BC 11 36A 25 -12,-2.9 -12,-2.3 -2,-0.4 2,-0.4 -0.991 3.6-172.9-134.2 126.5 22.9 16.5 20.8 24 57 A E E -BC 10 35A 0 11,-1.7 11,-1.3 -2,-0.4 2,-0.6 -0.945 18.6-137.1-120.8 141.5 22.5 18.4 17.6 25 58 A L E - C 0 34A 62 -16,-2.6 2,-0.2 -2,-0.4 7,-0.1 -0.850 18.3-153.8 -96.8 120.3 24.0 17.6 14.2 26 59 A G E - C 0 33A 4 7,-1.9 7,-1.3 -2,-0.6 2,-0.7 -0.611 15.1-126.8 -89.0 156.1 25.4 20.6 12.4 27 60 A S E + C 0 32A 80 -2,-0.2 5,-0.2 5,-0.2 2,-0.1 -0.863 66.8 91.5-109.4 101.2 25.6 20.5 8.6 28 61 A F 0 0 90 3,-3.7 4,-0.1 -2,-0.7 -1,-0.0 -0.161 360.0 360.0-146.5-119.1 29.1 21.3 7.3 29 62 A N 0 0 86 2,-0.1 -1,-0.3 -2,-0.1 0, 0.0 -0.355 360.0 360.0-126.6 360.0 32.2 19.2 6.5 30 ! 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 31 64 A E 0 0 78 0, 0.0 -3,-3.7 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0-110.0 28.5 17.0 6.6 32 66 A A E +C 27 0A 64 -5,-0.2 -5,-0.2 -4,-0.1 -7,-0.1 -0.640 360.0 171.1 -86.5 116.1 27.2 16.0 10.0 33 67 A V E -C 26 0A 48 -7,-1.3 -7,-1.9 -2,-0.6 2,-0.1 -0.962 24.4-142.9-119.9 112.3 29.1 16.8 13.2 34 68 A P E -C 25 0A 47 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.400 13.9-165.0 -73.8 151.1 27.2 16.1 16.5 35 69 A S E -C 24 0A 1 -11,-1.3 -11,-1.7 169,-0.1 2,-0.3 -0.999 8.9-140.8-138.1 137.1 27.7 18.4 19.5 36 70 A N E +C 23 0A 14 167,-3.1 2,-0.3 -2,-0.4 -13,-0.2 -0.686 26.5 154.0-102.5 155.6 26.7 17.7 23.1 37 71 A G E -C 22 0A 1 -15,-1.7 -15,-1.9 -2,-0.3 2,-0.3 -0.879 35.5-108.4-157.0 178.7 25.1 19.8 25.8 38 72 A L E -CD 21 49A 0 11,-1.4 11,-2.2 -2,-0.3 2,-0.5 -0.898 11.0-154.2-122.0 154.8 23.0 19.2 28.9 39 73 A V E -CD 20 48A 0 -19,-2.9 -19,-2.6 -2,-0.3 2,-0.6 -0.997 14.0-161.1-124.0 120.2 19.4 19.9 29.7 40 74 A L E -CD 19 47A 0 7,-3.4 7,-2.3 -2,-0.5 2,-1.0 -0.925 5.9-153.4-109.2 116.8 18.7 20.2 33.5 41 75 A N E + D 0 46A 27 -23,-2.4 2,-0.2 -2,-0.6 5,-0.2 -0.775 27.8 172.1 -90.2 101.9 15.1 19.8 34.5 42 76 A T E > - D 0 45A 6 3,-1.9 3,-1.5 -2,-1.0 88,-0.2 -0.661 48.3-108.7-108.8 165.8 14.8 21.8 37.8 43 77 A S T 3 S+ 0 0 89 86,-0.3 87,-0.1 1,-0.3 3,-0.1 0.631 120.2 45.6 -66.5 -13.2 11.8 22.8 39.9 44 78 A K T 3 S- 0 0 159 1,-0.4 -1,-0.3 85,-0.2 2,-0.2 0.210 126.0 -67.2-116.5 16.4 12.2 26.3 38.7 45 79 A G E < -D 42 0A 6 -3,-1.5 -3,-1.9 84,-0.1 -1,-0.4 -0.736 67.1 -47.0 129.2-179.2 12.7 25.8 35.0 46 80 A L E -De 41 73A 0 26,-3.3 28,-2.2 -2,-0.2 29,-1.2 -0.745 42.0-167.3 -95.9 137.1 15.1 24.3 32.5 47 81 A V E -De 40 75A 0 -7,-2.3 -7,-3.4 -2,-0.4 2,-0.3 -0.988 8.0-161.0-123.5 128.7 18.8 25.0 32.6 48 82 A L E -De 39 76A 1 27,-2.5 29,-2.4 -2,-0.5 2,-0.6 -0.810 16.8-143.2-110.9 152.3 21.0 24.1 29.6 49 83 A V E S-De 38 77A 0 -11,-2.2 -11,-1.4 -2,-0.3 29,-0.2 -0.972 80.1 -13.0-110.8 110.4 24.8 23.6 29.4 50 84 A D - 0 0 4 27,-3.2 -1,-0.2 -2,-0.6 36,-0.2 0.445 69.8-128.1 72.6 147.0 25.7 25.1 25.9 51 85 A S - 0 0 1 34,-2.8 2,-0.2 1,-0.2 35,-0.1 0.300 39.0 -82.4 -96.9-131.8 23.3 26.0 23.1 52 86 A S - 0 0 0 2,-0.2 36,-0.5 33,-0.1 35,-0.2 -0.793 42.2 -80.5-135.6 179.6 23.7 24.7 19.5 53 87 A W S S- 0 0 44 -2,-0.2 2,-0.3 31,-0.2 32,-0.1 0.802 104.7 -7.6 -48.5 -41.4 25.5 25.4 16.3 54 88 A D S > S- 0 0 71 30,-0.1 4,-2.4 34,-0.1 34,-0.2 -0.870 77.9 -89.3-147.9-178.5 23.2 28.2 15.2 55 89 A D H > S+ 0 0 52 32,-0.3 4,-2.8 -2,-0.3 5,-0.2 0.842 119.3 54.1 -68.1 -35.5 20.0 30.0 16.0 56 90 A K H > S+ 0 0 164 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.964 115.0 39.2 -63.9 -51.5 17.7 27.8 14.0 57 91 A L H > S+ 0 0 16 2,-0.2 4,-3.0 1,-0.2 -2,-0.2 0.915 116.8 51.5 -63.9 -43.5 18.9 24.6 15.8 58 92 A T H X S+ 0 0 1 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.918 110.5 47.7 -60.1 -45.8 19.1 26.4 19.1 59 93 A K H X S+ 0 0 103 -4,-2.8 4,-3.1 1,-0.2 5,-0.2 0.937 113.3 48.5 -62.0 -45.0 15.5 27.6 18.8 60 94 A E H X S+ 0 0 45 -4,-2.4 4,-2.4 -5,-0.2 -2,-0.2 0.917 111.3 50.4 -60.6 -44.5 14.4 24.2 17.8 61 95 A L H X S+ 0 0 0 -4,-3.0 4,-2.3 2,-0.2 5,-0.2 0.953 113.0 46.1 -57.1 -51.9 16.2 22.6 20.7 62 96 A I H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 5,-0.3 0.942 111.5 50.7 -57.6 -50.6 14.6 25.1 23.1 63 97 A E H X S+ 0 0 97 -4,-3.1 4,-1.6 1,-0.2 -1,-0.2 0.891 110.4 52.5 -55.5 -40.8 11.1 24.6 21.7 64 98 A M H X S+ 0 0 38 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.945 113.7 38.7 -61.9 -51.7 11.6 20.9 22.0 65 99 A V H X S+ 0 0 0 -4,-2.3 4,-3.0 2,-0.2 5,-0.3 0.853 113.4 54.4 -70.8 -36.2 12.6 20.8 25.7 66 100 A E H X>S+ 0 0 38 -4,-2.6 4,-1.0 -5,-0.2 5,-0.8 0.882 113.6 44.5 -65.2 -35.5 10.2 23.5 26.8 67 102 A K H <5S+ 0 0 159 -4,-1.6 -2,-0.2 -5,-0.3 -1,-0.2 0.927 114.2 48.7 -72.3 -45.9 7.4 21.5 25.3 68 103 A K H <5S+ 0 0 100 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.943 126.6 26.1 -59.0 -51.0 8.6 18.2 26.7 69 104 A F H <5S- 0 0 32 -4,-3.0 -1,-0.2 2,-0.2 -2,-0.2 0.501 98.3-133.0 -93.0 -4.5 9.0 19.5 30.2 70 105 A Q T <5 + 0 0 159 -4,-1.0 2,-0.3 -5,-0.3 -3,-0.2 0.904 68.4 112.6 52.1 46.0 6.4 22.2 29.9 71 106 A K S >>S- 0 0 32 -2,-2.0 4,-3.3 1,-0.1 3,-2.8 -0.905 72.6-114.5-119.2 149.6 32.5 28.4 19.7 83 119 A A H 3>5S+ 0 0 30 -2,-0.3 4,-1.6 1,-0.3 5,-0.2 0.827 115.6 56.3 -44.4 -45.0 29.6 27.9 17.3 84 120 A D H 345S+ 0 0 10 1,-0.2 -1,-0.3 2,-0.2 -31,-0.2 0.689 122.8 27.4 -66.9 -13.9 28.6 24.6 18.7 85 121 A C H <45S+ 0 0 1 -3,-2.8 -34,-2.8 -32,-0.1 -2,-0.2 0.789 137.3 21.9-110.4 -47.4 28.4 26.2 22.2 86 122 A I H ><5S+ 0 0 0 -4,-3.3 3,-2.0 -6,-0.2 -3,-0.2 0.315 87.4 112.1-106.1 3.6 27.5 29.9 21.7 87 123 A G T 3<> S+ 0 0 0 -36,-0.5 4,-1.9 -34,-0.2 3,-0.5 0.053 71.7 123.3-106.2 28.6 22.5 30.4 19.3 89 125 A I H <> S+ 0 0 3 -3,-2.0 4,-2.5 1,-0.2 5,-0.2 0.837 73.5 56.2 -55.7 -36.2 23.2 33.3 21.7 90 126 A K H 3> S+ 0 0 91 -3,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.897 106.1 49.9 -64.8 -40.2 20.9 35.5 19.7 91 127 A T H <> S+ 0 0 3 -3,-0.5 4,-0.8 2,-0.2 -1,-0.2 0.900 110.8 51.6 -63.8 -40.5 18.0 33.1 20.3 92 128 A L H ><>S+ 0 0 1 -4,-1.9 5,-2.6 1,-0.2 3,-0.8 0.940 109.4 47.8 -62.9 -49.5 18.8 33.0 24.0 93 129 A K H ><5S+ 0 0 103 -4,-2.5 3,-1.2 1,-0.2 -1,-0.2 0.888 110.0 51.5 -62.6 -39.2 18.8 36.8 24.4 94 130 A E H 3<5S+ 0 0 114 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.670 110.5 50.2 -73.8 -13.0 15.5 37.3 22.6 95 131 A R T <<5S- 0 0 75 -4,-0.8 -1,-0.3 -3,-0.8 -2,-0.2 0.317 116.8-111.3-103.9 7.7 13.8 34.7 24.7 96 133 A G T < 5 + 0 0 43 -3,-1.2 2,-0.5 1,-0.3 -3,-0.2 0.688 64.8 153.1 72.7 17.7 15.0 36.2 28.0 97 134 A I < - 0 0 8 -5,-2.6 2,-0.5 -6,-0.2 -1,-0.3 -0.708 46.6-125.3 -84.2 124.7 17.3 33.2 28.6 98 135 A K E -f 75 0A 88 -24,-2.4 -22,-2.7 -2,-0.5 2,-1.0 -0.594 18.8-152.9 -74.1 117.3 20.3 34.2 30.8 99 136 A A E -f 76 0A 5 -2,-0.5 19,-3.7 -24,-0.2 20,-0.4 -0.762 12.6-162.0 -96.0 94.9 23.6 33.3 29.0 100 137 A H E +f 77 0A 16 -24,-2.5 -22,-2.7 -2,-1.0 2,-0.3 -0.483 24.7 141.3 -76.3 144.7 26.2 32.7 31.7 101 138 A S - 0 0 0 -24,-0.2 20,-2.4 -2,-0.2 19,-0.2 -0.963 52.4 -88.0-168.9 167.9 29.9 32.7 30.7 102 139 A T B > -g 121 0B 12 -24,-0.3 4,-1.8 -2,-0.3 17,-0.2 -0.429 44.4-109.4 -79.2 164.2 33.2 33.9 32.0 103 140 A A H > S+ 0 0 65 18,-0.6 4,-2.2 16,-0.4 5,-0.1 0.894 121.0 55.4 -62.1 -36.6 34.3 37.4 31.1 104 141 A L H > S+ 0 0 40 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.908 105.1 50.6 -62.3 -44.2 36.9 35.9 28.8 105 142 A T H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.893 110.0 51.2 -62.0 -37.1 34.3 33.9 26.9 106 143 A A H X S+ 0 0 4 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.913 110.4 49.2 -65.5 -41.2 32.2 37.1 26.5 107 144 A E H X S+ 0 0 121 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.898 114.8 43.3 -63.8 -43.6 35.2 38.9 25.1 108 145 A L H X S+ 0 0 23 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.832 110.0 57.1 -72.6 -33.8 36.0 36.1 22.7 109 146 A A H <>S+ 0 0 0 -4,-2.4 5,-2.8 -5,-0.2 -2,-0.2 0.938 109.8 45.5 -61.7 -45.9 32.4 35.8 21.7 110 147 A K H ><5S+ 0 0 141 -4,-2.2 3,-2.2 1,-0.2 -2,-0.2 0.943 110.1 53.6 -61.1 -49.0 32.3 39.4 20.8 111 148 A K H 3<5S+ 0 0 159 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.795 108.2 52.0 -56.3 -30.7 35.6 39.1 18.9 112 149 A N T 3<5S- 0 0 79 -4,-1.8 -1,-0.3 -3,-0.2 -2,-0.2 0.201 122.9-103.9 -93.5 15.9 34.1 36.2 16.9 113 150 A G T < 5S+ 0 0 70 -3,-2.2 2,-0.3 1,-0.2 -3,-0.2 0.652 78.4 130.1 74.8 15.8 31.0 38.2 15.9 114 167 A Y < - 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