==== 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 08-DEC-04 2BFL . 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 . 436 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19106.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 306 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 91 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 . 2 0.5 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 . 35 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 21.3 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 2 4 1 1 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 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 0 111 0, 0.0 13,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 125.8 14.8 7.5 27.1 2 34 A V E -A 13 0A 90 11,-0.2 2,-0.4 9,-0.0 11,-0.2 -0.989 360.0-165.8-126.5 132.0 15.9 9.3 23.9 3 35 A I E +A 12 0A 46 9,-2.7 9,-2.4 -2,-0.4 2,-0.3 -0.973 10.3 179.8-122.8 133.9 13.9 12.0 22.0 4 36 A K E -A 11 0A 120 -2,-0.4 2,-0.2 7,-0.2 7,-0.2 -0.871 27.9-116.3-128.6 161.8 14.6 13.2 18.5 5 37 A N > - 0 0 7 5,-1.6 3,-2.0 -2,-0.3 5,-0.2 -0.635 43.1-102.0 -92.1 153.4 13.2 15.7 16.0 6 38 A E T 3 S+ 0 0 180 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.799 123.3 51.1 -43.2 -38.2 11.7 14.4 12.7 7 39 A T T 3 S- 0 0 108 1,-0.1 -1,-0.3 3,-0.0 -3,-0.0 0.712 103.9-130.9 -76.9 -22.5 14.9 15.3 10.9 8 40 A G S < S+ 0 0 21 -3,-2.0 -2,-0.1 2,-0.2 3,-0.1 0.466 76.3 114.9 85.0 2.1 17.2 13.6 13.4 9 41 A T S S+ 0 0 40 1,-0.2 16,-2.5 15,-0.1 2,-0.4 0.569 74.9 45.8 -80.6 -9.6 19.5 16.6 13.7 10 42 A I E + B 0 24A 0 14,-0.2 -5,-1.6 -5,-0.2 2,-0.3 -0.984 65.3 167.0-138.0 127.2 18.6 17.1 17.4 11 43 A S E -AB 4 23A 14 12,-2.7 12,-2.8 -2,-0.4 2,-0.4 -0.961 19.3-155.5-137.8 155.3 18.3 14.5 20.1 12 44 A I E -AB 3 22A 1 -9,-2.4 -9,-2.7 -2,-0.3 2,-0.4 -0.990 11.4-169.0-134.1 123.2 18.0 14.4 23.9 13 45 A S E -AB 2 21A 41 8,-2.8 8,-3.5 -2,-0.4 2,-0.4 -0.938 21.9-124.4-115.6 134.1 19.1 11.4 26.0 14 47 A Q E + B 0 20A 76 -13,-2.3 6,-0.3 -2,-0.4 3,-0.1 -0.615 26.2 175.2 -80.2 128.4 18.4 10.9 29.7 15 48 A L E S- 0 0 61 4,-3.3 2,-0.3 -2,-0.4 5,-0.2 0.782 70.5 -26.2 -95.3 -40.6 21.4 10.4 31.9 16 49 A N E > S- B 0 19A 36 3,-2.0 3,-0.7 1,-0.0 -1,-0.4 -0.891 91.6 -55.5-157.4-174.7 19.5 10.4 35.2 17 50 A K T 3 S+ 0 0 173 -2,-0.3 -1,-0.0 1,-0.2 -3,-0.0 0.859 132.1 8.9 -38.1 -60.0 16.3 11.7 36.8 18 51 A N T 3 S+ 0 0 62 18,-0.0 19,-2.4 -4,-0.0 2,-0.5 0.248 113.9 86.4-113.1 13.8 16.8 15.4 36.0 19 52 A V E < +BC 16 36A 0 -3,-0.7 -4,-3.3 17,-0.2 -3,-2.0 -0.958 46.8 168.6-122.4 122.6 19.8 15.3 33.8 20 53 A W E -BC 14 35A 10 15,-2.4 15,-2.6 -2,-0.5 2,-0.5 -0.894 27.9-132.0-126.6 157.1 19.7 14.8 30.0 21 54 A V E -BC 13 34A 10 -8,-3.5 -8,-2.8 -2,-0.3 2,-0.4 -0.931 18.3-154.6-109.4 129.6 22.3 15.2 27.3 22 55 A H E -BC 12 33A 0 11,-2.1 11,-1.5 -2,-0.5 2,-0.4 -0.874 11.3-173.0-105.9 138.6 21.4 17.2 24.2 23 56 A T E -BC 11 32A 24 -12,-2.8 -12,-2.7 -2,-0.4 2,-0.4 -0.997 3.5-175.1-133.2 130.4 23.1 16.6 20.9 24 57 A E E -BC 10 31A 0 7,-1.7 7,-1.0 -2,-0.4 2,-0.5 -0.960 20.1-133.9-125.6 143.9 22.8 18.5 17.6 25 58 A L E C 0 30A 61 -16,-2.5 -16,-0.0 -2,-0.4 -2,-0.0 -0.840 360.0 360.0 -98.9 125.4 24.3 17.8 14.2 26 59 A G 0 0 55 3,-2.8 54,-0.0 -2,-0.5 -2,-0.0 -0.780 360.0 360.0-102.0 360.0 25.9 20.7 12.4 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 66 A A 0 0 114 0, 0.0 -3,-0.1 0, 0.0 -19,-0.0 0.000 360.0 360.0 360.0 148.0 27.2 16.2 9.9 29 67 A V - 0 0 71 2,-0.0 -3,-2.8 171,-0.0 2,-0.1 -0.955 360.0-142.6-135.5 114.8 29.1 17.0 13.1 30 68 A P E -C 25 0A 49 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.360 14.1-171.3 -76.3 154.8 27.5 16.3 16.6 31 69 A S E -C 24 0A 1 -7,-1.0 -7,-1.7 169,-0.1 169,-0.2 -0.985 12.1-142.1-145.8 134.5 28.0 18.5 19.6 32 70 A N E +C 23 0A 14 167,-3.1 2,-0.3 -2,-0.3 -9,-0.2 -0.643 26.1 153.4-101.4 159.5 26.9 17.7 23.2 33 71 A G E -C 22 0A 0 -11,-1.5 -11,-2.1 -2,-0.2 2,-0.3 -0.893 36.2-104.6-162.2 178.6 25.4 19.8 26.0 34 72 A L E -CD 21 45A 0 11,-1.3 11,-2.2 -2,-0.3 2,-0.5 -0.881 11.8-155.4-120.9 155.0 23.2 19.2 29.0 35 73 A V E -CD 20 44A 0 -15,-2.6 -15,-2.4 -2,-0.3 2,-0.6 -0.996 14.7-162.1-124.6 118.7 19.5 19.9 29.8 36 74 A L E -CD 19 43A 0 7,-3.4 7,-2.2 -2,-0.5 2,-0.8 -0.921 6.6-152.1-109.1 120.1 18.8 20.2 33.6 37 75 A N E + D 0 42A 26 -19,-2.4 2,-0.2 -2,-0.6 5,-0.2 -0.805 27.3 172.4 -92.1 108.2 15.2 19.8 34.6 38 76 A T E > - D 0 41A 8 3,-1.9 3,-1.5 -2,-0.8 88,-0.2 -0.704 48.2-108.1-114.3 167.1 14.8 21.8 37.8 39 77 A S T 3 S+ 0 0 92 86,-0.3 87,-0.1 1,-0.3 3,-0.1 0.581 120.2 44.5 -68.1 -9.5 11.8 22.7 40.0 40 78 A K T 3 S- 0 0 161 1,-0.5 -1,-0.3 85,-0.2 2,-0.2 0.120 126.4 -64.1-122.6 21.9 12.2 26.3 38.7 41 79 A G E < -D 38 0A 8 -3,-1.5 -3,-1.9 84,-0.1 -1,-0.5 -0.694 66.5 -52.8 126.2 179.6 12.7 25.8 35.0 42 80 A L E -De 37 69A 0 26,-2.9 28,-2.5 -2,-0.2 29,-1.1 -0.756 40.8-164.1 -98.3 141.0 15.2 24.3 32.6 43 81 A V E -De 36 71A 0 -7,-2.2 -7,-3.4 -2,-0.3 2,-0.3 -0.990 6.9-158.6-125.5 131.2 18.9 25.0 32.6 44 82 A L E -De 35 72A 0 27,-2.4 29,-2.8 -2,-0.4 2,-0.7 -0.851 14.7-145.4-111.7 147.3 21.2 24.2 29.6 45 83 A V E S-De 34 73A 0 -11,-2.2 -11,-1.3 -2,-0.3 29,-0.2 -0.959 80.3 -10.9-107.8 109.9 24.9 23.7 29.5 46 84 A D S S- 0 0 4 27,-3.0 -1,-0.2 -2,-0.7 36,-0.1 0.414 70.4-128.4 75.6 147.1 25.8 25.1 26.0 47 85 A S - 0 0 1 34,-2.4 2,-0.2 1,-0.2 35,-0.1 0.202 38.5 -83.9 -98.7-137.3 23.5 26.1 23.2 48 86 A S - 0 0 0 2,-0.2 36,-0.6 -25,-0.1 35,-0.3 -0.722 41.8 -80.1-130.9-177.5 23.8 24.9 19.6 49 87 A W S S- 0 0 63 -2,-0.2 2,-0.2 31,-0.2 32,-0.1 0.817 103.5 -10.1 -50.8 -43.2 25.6 25.5 16.3 50 88 A D S > S- 0 0 70 30,-0.1 4,-2.0 34,-0.1 34,-0.2 -0.827 79.0 -86.1-146.3-174.5 23.3 28.4 15.2 51 89 A D H > S+ 0 0 56 32,-0.3 4,-2.4 -2,-0.2 5,-0.2 0.838 119.7 55.1 -70.6 -33.9 20.1 30.2 16.0 52 90 A K H > S+ 0 0 156 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.972 114.3 38.4 -63.4 -53.8 17.9 27.8 14.0 53 91 A L H > S+ 0 0 15 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.878 116.1 53.5 -64.4 -39.3 19.1 24.7 15.9 54 92 A T H X S+ 0 0 1 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.913 109.7 47.3 -62.7 -43.6 19.2 26.6 19.2 55 93 A K H X S+ 0 0 86 -4,-2.4 4,-3.0 2,-0.2 5,-0.2 0.933 113.1 49.4 -63.5 -43.7 15.6 27.7 18.8 56 94 A E H X S+ 0 0 43 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.912 110.5 49.9 -59.9 -46.5 14.6 24.2 17.8 57 95 A L H X S+ 0 0 1 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.945 113.0 46.7 -57.9 -50.0 16.4 22.7 20.8 58 96 A I H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 5,-0.3 0.932 112.5 48.8 -59.4 -47.9 14.7 25.2 23.2 59 97 A E H X S+ 0 0 92 -4,-3.0 4,-1.9 1,-0.2 -1,-0.2 0.899 111.3 52.5 -60.3 -39.3 11.3 24.6 21.7 60 98 A M H X S+ 0 0 33 -4,-2.6 4,-1.9 -5,-0.2 -2,-0.2 0.929 113.9 39.3 -63.7 -47.3 11.8 20.9 22.0 61 99 A V H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.859 114.1 53.2 -73.6 -35.1 12.8 20.8 25.7 62 100 A E H X>S+ 0 0 40 -4,-2.6 4,-1.4 -5,-0.2 5,-0.7 0.888 111.5 47.7 -67.0 -35.6 10.2 23.4 26.7 63 102 A K H <5S+ 0 0 161 -4,-1.9 -2,-0.2 -5,-0.3 -1,-0.2 0.916 114.1 46.5 -69.9 -42.4 7.5 21.4 25.1 64 103 A K H <5S+ 0 0 95 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.939 126.0 27.8 -65.9 -48.3 8.7 18.1 26.7 65 104 A F H <5S- 0 0 31 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.547 97.6-134.0 -91.6 -7.9 9.1 19.5 30.2 66 105 A Q T <5 + 0 0 156 -4,-1.4 2,-0.3 -5,-0.3 -3,-0.2 0.913 68.4 109.1 53.0 48.1 6.4 22.2 29.9 67 106 A K S > S- 0 0 34 -2,-0.9 4,-2.8 1,-0.1 3,-2.1 -0.808 78.3-107.2-111.6 156.4 32.9 28.6 19.6 79 119 A A H 3> S+ 0 0 30 -2,-0.3 4,-2.3 1,-0.3 5,-0.2 0.853 115.7 59.3 -48.2 -47.9 29.8 28.1 17.4 80 120 A D H 34 S+ 0 0 11 1,-0.2 -1,-0.3 2,-0.2 -31,-0.2 0.630 120.4 30.1 -62.1 -9.7 28.9 24.7 18.8 81 121 A C H <4 S+ 0 0 1 -3,-2.1 -34,-2.4 -32,-0.1 -2,-0.2 0.760 136.1 20.4-113.5 -44.8 28.6 26.4 22.2 82 122 A I H >< S+ 0 0 0 -4,-2.8 3,-1.9 -36,-0.1 -3,-0.2 0.284 85.3 114.5-111.8 6.3 27.6 30.0 21.7 83 123 A G T 3< S+ 0 0 6 -4,-2.3 3,-0.3 -5,-0.4 -32,-0.3 0.780 80.6 43.9 -49.4 -34.8 26.1 29.8 18.2 84 124 A G T 3> S+ 0 0 0 -36,-0.6 4,-1.8 -34,-0.2 3,-0.4 0.001 70.7 122.8-104.9 31.5 22.6 30.6 19.3 85 125 A I H <> S+ 0 0 3 -3,-1.9 4,-2.2 1,-0.2 5,-0.2 0.836 72.8 57.9 -60.0 -33.1 23.3 33.5 21.7 86 126 A K H > S+ 0 0 113 -3,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.905 106.6 48.9 -64.4 -39.5 20.9 35.8 19.7 87 127 A T H > S+ 0 0 5 -3,-0.4 4,-0.9 1,-0.2 -1,-0.2 0.891 109.5 53.0 -65.8 -40.0 18.1 33.4 20.3 88 128 A L H ><>S+ 0 0 0 -4,-1.8 5,-2.6 1,-0.2 3,-0.7 0.937 108.6 47.9 -62.6 -47.6 18.8 33.2 24.0 89 129 A K H ><5S+ 0 0 105 -4,-2.2 3,-1.2 1,-0.2 -1,-0.2 0.875 109.0 52.6 -64.5 -37.4 18.8 36.9 24.6 90 130 A E H 3<5S+ 0 0 125 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.682 109.8 50.5 -72.3 -16.2 15.5 37.5 22.8 91 131 A R T <<5S- 0 0 81 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.2 0.276 117.0-109.9-103.4 9.6 13.8 34.8 24.9 92 133 A G T < 5 + 0 0 42 -3,-1.2 2,-0.5 1,-0.2 -3,-0.2 0.732 65.9 152.4 70.8 21.8 15.0 36.3 28.2 93 134 A I < - 0 0 8 -5,-2.6 2,-0.5 -6,-0.2 -1,-0.2 -0.742 46.5-126.1 -87.9 126.0 17.4 33.4 28.8 94 135 A K E -f 71 0A 117 -24,-2.3 -22,-2.6 -2,-0.5 2,-1.0 -0.611 17.8-153.9 -75.2 121.6 20.4 34.3 30.9 95 136 A A E -f 72 0A 6 -2,-0.5 19,-3.3 -24,-0.2 20,-0.3 -0.781 13.1-161.4 -99.5 92.5 23.6 33.4 29.1 96 137 A H E +f 73 0A 14 -24,-2.2 -22,-2.5 -2,-1.0 2,-0.3 -0.459 24.4 143.5 -74.0 142.8 26.2 32.8 31.9 97 138 A S - 0 0 0 -24,-0.2 20,-2.3 -2,-0.2 19,-0.3 -0.971 50.7 -90.2-167.3 166.1 29.9 32.9 30.9 98 139 A T B > -g 117 0B 13 -24,-0.3 4,-1.9 -2,-0.3 17,-0.2 -0.390 43.7-109.8 -77.9 165.7 33.3 34.0 32.2 99 140 A A H > S+ 0 0 63 18,-0.6 4,-2.1 16,-0.3 5,-0.2 0.898 120.1 54.8 -64.0 -37.6 34.4 37.6 31.4 100 141 A L H > S+ 0 0 46 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.919 106.9 48.9 -62.1 -44.5 37.0 36.1 29.0 101 142 A T H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.901 108.3 55.9 -61.8 -40.1 34.4 34.1 27.1 102 143 A A H X S+ 0 0 6 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.915 110.7 43.1 -59.8 -43.6 32.3 37.2 26.8 103 144 A E H X S+ 0 0 122 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.858 112.8 50.6 -74.7 -32.0 35.1 39.2 25.2 104 145 A L H X S+ 0 0 28 -4,-2.2 4,-1.1 2,-0.2 -1,-0.2 0.847 108.4 56.1 -69.9 -31.5 36.2 36.4 22.9 105 146 A A H ><>S+ 0 0 0 -4,-2.2 5,-2.4 -5,-0.2 3,-0.8 0.940 106.2 47.8 -63.4 -49.1 32.5 36.1 21.9 106 147 A K H ><5S+ 0 0 149 -4,-1.8 3,-1.5 1,-0.3 -1,-0.2 0.907 109.8 55.5 -57.7 -41.2 32.3 39.8 20.8 107 148 A K H 3<5S+ 0 0 157 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.741 104.7 52.0 -64.1 -27.0 35.5 39.3 18.9 108 149 A N T <<5S- 0 0 78 -4,-1.1 -1,-0.3 -3,-0.8 -2,-0.2 0.193 124.2 -99.5 -96.6 16.2 34.0 36.4 16.9 109 150 A G T < 5S+ 0 0 72 -3,-1.5 2,-0.3 1,-0.3 -3,-0.2 0.680 81.9 129.9 77.5 18.2 31.0 38.4 15.9 110 167 A Y < - 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