==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-DEC-04 2BG7 . 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) . 18732.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 312 71.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 8.0 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 . 5 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.7 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-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 . 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 . 35 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 21.6 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+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 3 3 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 0 110 0, 0.0 13,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 139.4 15.3 7.0 26.8 2 34 A V E -A 13 0A 84 11,-0.2 2,-0.4 9,-0.0 11,-0.2 -0.987 360.0-163.8-129.2 127.9 16.1 9.3 23.8 3 35 A I E +A 12 0A 54 9,-2.7 9,-2.7 -2,-0.4 2,-0.3 -0.899 16.4 179.9-110.1 138.1 13.8 11.8 22.2 4 36 A K E -A 11 0A 126 -2,-0.4 2,-0.3 7,-0.2 7,-0.2 -0.813 27.8-108.7-132.4 171.1 14.6 13.2 18.7 5 37 A N > - 0 0 6 5,-1.6 3,-1.2 -2,-0.3 5,-0.2 -0.768 38.1-108.6-101.2 147.0 13.3 15.6 16.1 6 38 A E T 3 S+ 0 0 177 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.864 122.4 52.5 -34.5 -50.6 11.7 14.4 12.8 7 39 A T T 3 S- 0 0 94 1,-0.1 -1,-0.3 -3,-0.0 -3,-0.0 0.858 101.9-135.5 -57.6 -43.3 14.8 15.7 11.1 8 40 A G S < S+ 0 0 28 -3,-1.2 -2,-0.1 2,-0.2 -1,-0.1 0.277 76.3 111.6 99.0 -9.2 17.2 13.8 13.4 9 41 A T S S+ 0 0 39 1,-0.1 16,-1.8 15,-0.1 2,-0.4 0.626 76.6 47.3 -71.2 -13.9 19.5 16.8 13.8 10 42 A I E + B 0 24A 0 14,-0.2 -5,-1.6 -5,-0.2 2,-0.3 -0.984 64.0 164.8-136.1 128.0 18.5 17.2 17.4 11 43 A S E -AB 4 23A 12 12,-2.4 12,-2.8 -2,-0.4 2,-0.4 -0.978 19.2-157.5-140.0 152.4 18.3 14.6 20.2 12 44 A I E -AB 3 22A 4 -9,-2.7 -9,-2.7 -2,-0.3 2,-0.4 -0.995 12.0-170.2-131.9 123.5 18.0 14.5 24.0 13 45 A S E -AB 2 21A 38 8,-2.8 8,-3.7 -2,-0.4 2,-0.3 -0.950 21.6-123.9-118.3 136.4 19.1 11.5 26.0 14 47 A Q E + B 0 20A 73 -13,-2.1 6,-0.3 -2,-0.4 3,-0.1 -0.602 25.3 176.0 -82.2 132.8 18.4 11.0 29.7 15 48 A L E S- 0 0 64 4,-3.2 2,-0.3 1,-0.4 5,-0.2 0.744 70.6 -29.7 -99.1 -37.5 21.4 10.4 32.0 16 49 A N E > S- B 0 19A 36 3,-2.0 3,-0.8 1,-0.0 -1,-0.4 -0.905 91.1 -49.9-161.6-172.3 19.3 10.4 35.2 17 50 A K T 3 S+ 0 0 164 -2,-0.3 -1,-0.0 1,-0.2 -3,-0.0 0.860 131.8 6.8 -37.0 -63.7 16.2 11.8 36.9 18 51 A N T 3 S+ 0 0 39 19,-0.1 20,-2.1 -4,-0.0 2,-0.5 0.174 113.7 86.6-114.3 20.1 16.8 15.4 36.1 19 52 A V E < +BC 16 37A 0 -3,-0.8 -4,-3.2 18,-0.2 -3,-2.0 -0.973 45.8 167.6-126.4 124.6 19.8 15.3 33.8 20 53 A W E -BC 14 36A 11 16,-2.3 16,-2.8 -2,-0.5 2,-0.4 -0.924 28.4-131.6-129.9 155.9 19.7 14.9 30.0 21 54 A V E -BC 13 35A 11 -8,-3.7 -8,-2.8 -2,-0.3 2,-0.4 -0.905 18.5-155.1-107.1 133.5 22.3 15.3 27.3 22 55 A H E -BC 12 34A 0 12,-2.3 12,-1.6 -2,-0.4 2,-0.4 -0.903 10.8-172.4-110.1 140.9 21.3 17.3 24.2 23 56 A T E -BC 11 33A 25 -12,-2.8 -12,-2.4 -2,-0.4 2,-0.3 -0.995 4.6-178.9-136.2 129.5 23.1 16.7 20.9 24 57 A E E -BC 10 32A 0 8,-1.7 8,-1.0 -2,-0.4 2,-0.5 -0.951 22.6-129.6-127.1 147.8 22.8 18.7 17.7 25 58 A L E C 0 31A 63 -16,-1.8 -16,-0.0 -2,-0.3 4,-0.0 -0.829 360.0 360.0 -98.6 131.1 24.5 18.1 14.3 26 59 A G 0 0 46 4,-3.4 4,-2.2 -2,-0.5 55,-0.0 -0.725 360.0 360.0-102.1 360.0 26.2 21.1 12.6 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 64 A E 0 0 131 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -31.9 29.2 16.3 6.6 29 66 A A - 0 0 59 -4,-0.0 -4,-0.1 0, 0.0 -20,-0.0 -0.887 360.0-155.5-110.5 140.1 27.3 16.9 9.8 30 67 A V - 0 0 70 -4,-2.2 -4,-3.4 -2,-0.4 2,-0.1 -0.965 11.3-135.0-120.5 128.1 29.1 17.2 13.2 31 68 A P E -C 25 0A 46 0, 0.0 2,-0.3 0, 0.0 -6,-0.2 -0.359 16.8-170.1 -78.0 157.3 27.6 16.5 16.6 32 69 A S E -C 24 0A 2 -8,-1.0 -8,-1.7 169,-0.1 2,-0.2 -0.981 11.5-142.1-147.3 133.7 27.9 18.7 19.7 33 70 A N E +C 23 0A 16 167,-3.2 2,-0.3 -2,-0.3 -10,-0.2 -0.668 26.1 154.0-101.1 157.6 26.9 17.8 23.2 34 71 A G E -C 22 0A 0 -12,-1.6 -12,-2.3 -2,-0.2 2,-0.3 -0.890 35.4-106.7-160.2 178.2 25.3 19.9 26.0 35 72 A L E -CD 21 46A 0 11,-1.2 11,-2.2 -14,-0.3 2,-0.5 -0.897 11.3-154.5-122.7 153.6 23.1 19.3 29.1 36 73 A V E -CD 20 45A 0 -16,-2.8 -16,-2.3 -2,-0.3 2,-0.6 -0.996 14.4-161.8-123.6 120.8 19.5 19.9 29.9 37 74 A L E -CD 19 44A 0 7,-3.1 7,-2.2 -2,-0.5 2,-0.8 -0.928 5.0-154.7-111.2 118.1 18.8 20.3 33.6 38 75 A N E + D 0 43A 25 -20,-2.1 2,-0.2 -2,-0.6 5,-0.2 -0.817 26.5 170.0 -93.9 110.1 15.2 19.9 34.7 39 76 A T E > - D 0 42A 8 3,-1.8 3,-1.5 -2,-0.8 88,-0.2 -0.723 50.3-105.2-117.1 168.8 14.7 21.7 38.0 40 77 A S T 3 S+ 0 0 93 86,-0.3 87,-0.1 1,-0.3 3,-0.1 0.615 121.0 44.9 -67.3 -11.5 11.7 22.8 40.1 41 78 A K T 3 S- 0 0 161 1,-0.4 -1,-0.3 85,-0.2 2,-0.2 0.087 125.0 -66.9-121.9 25.8 12.2 26.3 38.8 42 79 A G E < -D 39 0A 8 -3,-1.5 -3,-1.8 84,-0.1 -1,-0.4 -0.651 66.4 -50.2 121.6-179.7 12.7 25.8 35.1 43 80 A L E -De 38 70A 0 26,-2.9 28,-2.4 -2,-0.2 29,-1.2 -0.754 40.3-165.1 -99.4 141.2 15.1 24.4 32.6 44 81 A V E -De 37 72A 0 -7,-2.2 -7,-3.1 -2,-0.3 2,-0.3 -0.991 7.0-159.5-127.1 127.8 18.9 25.1 32.6 45 82 A L E -De 36 73A 2 27,-2.4 29,-2.4 -2,-0.4 2,-0.6 -0.755 15.0-143.4-106.1 152.2 21.1 24.3 29.7 46 83 A V E S-De 35 74A 0 -11,-2.2 -11,-1.2 -2,-0.3 29,-0.2 -0.971 80.8 -12.8-112.2 110.0 24.8 23.8 29.5 47 84 A D S S- 0 0 4 27,-3.3 -1,-0.3 -2,-0.6 -12,-0.1 0.416 71.4-128.0 72.5 147.2 25.8 25.3 26.1 48 85 A S - 0 0 1 34,-2.2 2,-0.2 1,-0.2 35,-0.1 0.303 38.9 -83.2 -96.7-131.8 23.4 26.2 23.3 49 86 A S - 0 0 0 2,-0.2 36,-0.6 33,-0.1 35,-0.4 -0.769 41.9 -79.4-135.5-178.8 23.8 25.0 19.7 50 87 A W S S- 0 0 64 -2,-0.2 2,-0.2 31,-0.2 32,-0.2 0.856 103.5 -10.0 -48.6 -48.7 25.6 25.7 16.4 51 88 A D S > S- 0 0 71 30,-0.1 4,-2.4 34,-0.1 34,-0.3 -0.783 77.8 -86.8-142.0-173.2 23.2 28.5 15.4 52 89 A D H > S+ 0 0 61 32,-0.4 4,-2.3 -2,-0.2 5,-0.2 0.824 120.5 54.5 -70.8 -32.3 20.0 30.3 16.1 53 90 A K H > S+ 0 0 156 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.956 115.4 37.7 -66.9 -49.9 17.8 27.9 14.1 54 91 A L H > S+ 0 0 16 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.920 116.8 52.5 -67.3 -43.5 19.1 24.8 15.9 55 92 A T H X S+ 0 0 2 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.906 110.8 46.8 -58.8 -44.9 19.2 26.6 19.3 56 93 A K H X S+ 0 0 81 -4,-2.3 4,-2.9 1,-0.2 5,-0.2 0.928 113.1 50.0 -63.2 -44.2 15.6 27.8 18.9 57 94 A E H X S+ 0 0 41 -4,-2.0 4,-2.2 -5,-0.2 -2,-0.2 0.903 110.0 50.3 -59.5 -45.1 14.6 24.2 17.9 58 95 A L H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 5,-0.2 0.947 112.8 46.8 -59.1 -49.4 16.4 22.8 20.9 59 96 A I H X S+ 0 0 0 -4,-2.5 4,-3.0 1,-0.2 5,-0.3 0.945 111.1 50.1 -58.7 -51.2 14.6 25.2 23.2 60 97 A E H X S+ 0 0 96 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.879 111.3 52.0 -56.5 -37.9 11.2 24.6 21.7 61 98 A M H X S+ 0 0 36 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.967 114.1 39.0 -65.0 -53.3 11.7 20.9 22.1 62 99 A V H X S+ 0 0 3 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.878 114.6 52.8 -67.2 -38.8 12.7 20.9 25.8 63 100 A E H X>S+ 0 0 39 -4,-3.0 4,-1.5 -5,-0.2 5,-0.8 0.920 111.6 47.8 -63.1 -40.7 10.2 23.5 26.8 64 102 A K H <5S+ 0 0 156 -4,-1.9 -2,-0.2 -5,-0.3 -1,-0.2 0.914 114.1 46.4 -65.4 -43.1 7.4 21.5 25.2 65 103 A K H <5S+ 0 0 100 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.917 124.9 29.5 -67.3 -45.0 8.5 18.3 26.8 66 104 A F H <5S- 0 0 30 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.471 97.3-134.1 -94.4 -3.7 9.0 19.6 30.3 67 105 A Q T <5S+ 0 0 159 -4,-1.5 2,-0.3 -5,-0.3 -3,-0.2 0.885 71.5 103.3 49.6 46.4 6.3 22.3 30.0 68 106 A K S > S- 0 0 40 -2,-0.4 3,-2.7 1,-0.1 4,-2.6 -0.803 79.0-106.8-109.1 153.6 32.8 28.9 19.5 80 119 A A H 3> S+ 0 0 31 -2,-0.3 4,-2.2 1,-0.3 5,-0.2 0.817 115.2 61.9 -41.7 -48.9 29.7 28.4 17.4 81 120 A D H 34 S+ 0 0 17 1,-0.2 -1,-0.3 2,-0.2 -31,-0.2 0.626 120.9 25.9 -59.9 -10.3 28.9 24.9 18.7 82 121 A C H <4 S+ 0 0 3 -3,-2.7 -34,-2.2 -32,-0.2 -2,-0.2 0.716 136.2 25.2-119.6 -40.1 28.5 26.6 22.2 83 122 A I H >< S+ 0 0 0 -4,-2.6 3,-1.8 -36,-0.1 -3,-0.2 0.260 84.3 116.5-111.1 8.6 27.5 30.2 21.7 84 123 A G T 3< S+ 0 0 6 -4,-2.2 -32,-0.4 -5,-0.4 3,-0.3 0.784 80.4 39.7 -48.2 -37.6 25.9 29.8 18.2 85 124 A G T 3> S+ 0 0 0 -36,-0.6 4,-1.8 -34,-0.3 3,-0.5 -0.054 70.1 127.3-109.4 36.7 22.5 30.8 19.3 86 125 A I H <> S+ 0 0 4 -3,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.842 73.9 56.3 -58.3 -36.2 23.2 33.7 21.7 87 126 A K H > S+ 0 0 91 -3,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.874 106.2 50.5 -64.1 -38.7 20.8 36.0 19.9 88 127 A T H > S+ 0 0 3 -3,-0.5 4,-0.7 2,-0.2 -1,-0.2 0.917 109.9 50.7 -65.5 -43.3 17.9 33.5 20.4 89 128 A L H ><>S+ 0 0 0 -4,-1.8 5,-2.6 1,-0.2 3,-0.9 0.923 109.4 49.7 -61.5 -46.9 18.7 33.3 24.1 90 129 A K H ><5S+ 0 0 102 -4,-2.3 3,-0.9 1,-0.2 -1,-0.2 0.841 108.2 51.9 -64.7 -33.9 18.7 37.0 24.6 91 130 A E H 3<5S+ 0 0 100 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.607 109.9 51.6 -79.0 -8.9 15.4 37.6 22.8 92 131 A R T <<5S- 0 0 83 -3,-0.9 -1,-0.2 -4,-0.7 -2,-0.2 0.313 117.1-109.4-107.0 7.0 13.7 35.0 25.0 93 133 A G T < 5 + 0 0 47 -3,-0.9 2,-0.5 1,-0.3 -3,-0.2 0.721 66.4 152.0 74.2 20.4 14.9 36.4 28.3 94 134 A I < - 0 0 9 -5,-2.6 2,-0.5 -6,-0.2 -1,-0.3 -0.747 46.2-127.1 -89.0 125.0 17.3 33.5 28.8 95 135 A K E -f 72 0A 91 -24,-2.3 -22,-2.6 -2,-0.5 2,-1.0 -0.608 17.2-155.1 -75.4 117.7 20.3 34.4 31.0 96 136 A A E -f 73 0A 6 -2,-0.5 19,-3.0 -24,-0.2 20,-0.4 -0.767 13.3-161.2 -97.4 92.5 23.5 33.5 29.2 97 137 A H E +f 74 0A 15 -24,-2.2 -22,-2.5 -2,-1.0 2,-0.3 -0.443 24.2 143.7 -73.5 144.7 26.2 32.9 31.9 98 138 A S - 0 0 0 -24,-0.2 20,-2.4 -2,-0.1 19,-0.3 -0.965 50.4 -90.1-169.0 165.6 29.9 33.0 31.0 99 139 A T B > -g 118 0B 14 -24,-0.3 4,-1.9 -2,-0.3 18,-0.2 -0.391 44.0-109.4 -77.7 164.8 33.2 34.1 32.3 100 140 A A H > S+ 0 0 60 18,-0.6 4,-2.0 16,-0.3 5,-0.2 0.902 120.4 54.7 -63.1 -38.9 34.3 37.7 31.4 101 141 A L H > S+ 0 0 40 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.913 106.9 49.0 -60.9 -44.6 37.0 36.2 29.1 102 142 A T H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.899 108.6 55.9 -62.2 -38.9 34.4 34.2 27.2 103 143 A A H X S+ 0 0 5 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.907 109.8 43.7 -60.6 -44.0 32.2 37.4 26.9 104 144 A E H X S+ 0 0 118 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.877 112.3 51.2 -72.5 -36.0 35.0 39.4 25.3 105 145 A L H X S+ 0 0 28 -4,-2.2 4,-0.9 1,-0.2 -1,-0.2 0.838 108.2 55.5 -68.0 -30.3 36.1 36.6 22.9 106 146 A A H ><>S+ 0 0 0 -4,-1.9 5,-2.8 2,-0.2 3,-0.7 0.937 107.8 46.0 -65.0 -49.0 32.4 36.3 21.9 107 147 A K H ><5S+ 0 0 147 -4,-1.7 3,-2.0 1,-0.3 -2,-0.2 0.948 112.1 53.5 -54.8 -50.1 32.2 40.0 20.9 108 148 A K H 3<5S+ 0 0 150 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.655 105.1 53.6 -61.2 -21.7 35.4 39.6 19.1 109 149 A N T <<5S- 0 0 77 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.165 124.2-101.5-100.8 17.0 34.0 36.6 17.1 110 150 A G T < 5S+ 0 0 73 -3,-2.0 2,-0.3 1,-0.3 -3,-0.2 0.683 82.0 130.1 73.5 19.6 31.0 38.7 15.9 111 167 A Y < - 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