==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-DEC-04 2BG6 . 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 . 434 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18984.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 313 72.1 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 21.0 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 . 3 0.7 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 . 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 8.1 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 . 92 21.2 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 1 1 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 0 120 0, 0.0 13,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 112.7 15.3 7.3 26.8 2 34 A V E -A 13 0A 81 11,-0.2 2,-0.4 9,-0.0 11,-0.2 -0.968 360.0-166.1-133.0 116.2 16.2 9.4 23.7 3 35 A I E -A 12 0A 45 9,-2.7 9,-2.5 -2,-0.4 2,-0.3 -0.813 12.8-174.9-103.8 144.5 13.8 11.9 22.0 4 36 A K E -A 11 0A 121 -2,-0.4 2,-0.3 7,-0.2 7,-0.2 -0.924 26.9-112.8-136.3 160.0 14.6 13.3 18.5 5 37 A N > - 0 0 6 5,-1.8 3,-1.6 -2,-0.3 5,-0.2 -0.650 44.5-102.9 -88.9 147.8 13.3 15.9 16.0 6 38 A E T 3 S+ 0 0 179 1,-0.3 -1,-0.1 -2,-0.3 -2,-0.0 0.804 123.3 50.7 -35.0 -44.3 11.9 14.5 12.7 7 39 A T T 3 S- 0 0 102 1,-0.1 -1,-0.3 3,-0.0 -3,-0.0 0.824 102.2-132.4 -69.1 -36.3 15.1 15.5 11.0 8 40 A G S < S+ 0 0 28 -3,-1.6 -2,-0.1 2,-0.2 -1,-0.1 0.360 76.6 112.8 97.2 -5.0 17.4 13.8 13.5 9 41 A T S S+ 0 0 40 1,-0.2 16,-2.3 15,-0.1 2,-0.4 0.556 77.0 47.6 -76.4 -8.8 19.7 16.8 13.8 10 42 A I E + B 0 24A 0 -5,-0.2 -5,-1.8 14,-0.2 2,-0.3 -0.964 66.3 165.7-138.0 120.4 18.6 17.3 17.4 11 43 A S E -AB 4 23A 18 12,-2.6 12,-2.9 -2,-0.4 2,-0.4 -0.952 16.9-161.8-132.6 152.9 18.4 14.6 20.1 12 44 A I E -AB 3 22A 2 -9,-2.5 -9,-2.7 -2,-0.3 2,-0.4 -0.977 11.0-174.7-138.2 119.5 18.1 14.6 23.8 13 45 A S E -AB 2 21A 35 8,-2.5 8,-3.7 -2,-0.4 2,-0.3 -0.935 24.2-119.2-120.6 141.9 18.9 11.6 26.0 14 47 A Q E + B 0 20A 74 -13,-2.2 6,-0.3 -2,-0.4 3,-0.1 -0.599 22.6 179.0 -81.5 129.7 18.5 11.1 29.7 15 48 A L E S- 0 0 61 4,-3.0 2,-0.3 1,-0.4 5,-0.2 0.762 73.9 -36.7 -92.6 -37.0 21.5 10.4 31.9 16 49 A N E > S- B 0 19A 47 3,-1.8 3,-0.8 1,-0.0 -1,-0.4 -0.935 92.5 -43.8-168.2-174.8 19.4 10.3 35.0 17 50 A K T 3 S+ 0 0 182 -2,-0.3 -1,-0.0 1,-0.2 -3,-0.0 0.778 131.4 5.8 -30.6 -62.8 16.3 11.8 36.7 18 51 A N T 3 S+ 0 0 60 18,-0.1 19,-2.3 -4,-0.0 2,-0.5 0.337 113.3 85.3-113.4 8.4 16.9 15.5 36.0 19 52 A V E < +BC 16 36A 0 -3,-0.8 -4,-3.0 17,-0.2 -3,-1.8 -0.943 48.3 170.0-116.5 124.1 20.0 15.4 33.8 20 53 A W E -BC 14 35A 12 15,-2.2 15,-2.5 -2,-0.5 2,-0.5 -0.921 27.2-132.5-127.5 154.5 19.8 15.0 30.0 21 54 A V E -BC 13 34A 7 -8,-3.7 -8,-2.5 -2,-0.3 2,-0.4 -0.905 18.4-156.1-106.6 131.1 22.4 15.3 27.3 22 55 A H E -BC 12 33A 0 11,-2.7 11,-1.2 -2,-0.5 2,-0.4 -0.909 9.8-172.5-110.3 137.4 21.5 17.3 24.2 23 56 A T E -BC 11 32A 25 -12,-2.9 -12,-2.6 -2,-0.4 2,-0.4 -0.992 3.2-173.3-131.5 129.9 23.2 16.7 20.9 24 57 A E E -BC 10 31A 0 7,-1.7 7,-1.0 -2,-0.4 2,-0.5 -0.940 17.9-136.7-122.4 144.6 22.9 18.7 17.6 25 58 A L E C 0 30A 64 -16,-2.3 -16,-0.0 -2,-0.4 -2,-0.0 -0.867 360.0 360.0-101.7 125.8 24.4 18.0 14.2 26 59 A G 0 0 53 3,-1.9 3,-2.4 -2,-0.5 54,-0.0 -0.815 360.0 360.0-108.9 360.0 25.9 20.9 12.3 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 66 A A 0 0 114 0, 0.0 -3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 87.0 27.6 16.6 10.0 29 67 A V - 0 0 74 -3,-2.4 -3,-1.9 171,-0.0 2,-0.1 -0.898 360.0-140.9-106.0 117.0 29.4 17.3 13.3 30 68 A P E -C 25 0A 48 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.386 16.8-168.4 -73.5 152.3 27.7 16.3 16.5 31 69 A S E -C 24 0A 2 -7,-1.0 -7,-1.7 169,-0.1 169,-0.2 -0.991 8.1-143.8-144.0 133.1 28.0 18.6 19.6 32 70 A N E +C 23 0A 13 167,-3.0 2,-0.3 -2,-0.3 -9,-0.2 -0.623 25.9 151.4-100.3 160.2 27.0 17.9 23.2 33 71 A G E -C 22 0A 0 -11,-1.2 -11,-2.7 -2,-0.2 2,-0.3 -0.922 37.3-103.3-166.2 174.1 25.5 20.0 26.0 34 72 A L E -CD 21 45A 0 11,-1.3 11,-2.2 -2,-0.3 2,-0.5 -0.836 12.7-156.6-116.8 155.6 23.3 19.4 29.0 35 73 A V E -CD 20 44A 0 -15,-2.5 -15,-2.2 -2,-0.3 2,-0.6 -0.997 14.6-160.8-126.2 119.7 19.7 20.1 29.8 36 74 A L E -CD 19 43A 0 7,-3.3 7,-2.3 -2,-0.5 2,-0.9 -0.918 5.7-153.5-110.2 116.2 18.9 20.4 33.5 37 75 A N E + D 0 42A 25 -19,-2.3 2,-0.2 -2,-0.6 5,-0.2 -0.780 28.3 169.7 -89.2 106.4 15.3 19.9 34.6 38 76 A T E > - D 0 41A 7 3,-1.9 3,-1.4 -2,-0.9 88,-0.2 -0.700 49.6-106.5-114.7 169.0 14.9 21.9 37.8 39 77 A S T 3 S+ 0 0 93 86,-0.3 87,-0.1 1,-0.3 3,-0.1 0.619 120.1 44.0 -68.5 -13.1 11.9 22.9 39.9 40 78 A K T 3 S- 0 0 164 1,-0.4 -1,-0.3 85,-0.2 2,-0.2 0.195 126.0 -63.9-118.6 17.6 12.3 26.5 38.7 41 79 A G E < -D 38 0A 6 -3,-1.4 -3,-1.9 84,-0.1 -1,-0.4 -0.748 66.9 -51.3 130.4-179.7 12.9 26.0 35.0 42 80 A L E -De 37 69A 0 26,-2.9 28,-2.2 -2,-0.2 29,-1.0 -0.796 40.7-164.8-100.0 135.8 15.3 24.5 32.5 43 81 A V E -De 36 71A 0 -7,-2.3 -7,-3.3 -2,-0.4 2,-0.3 -0.979 7.3-161.0-120.5 127.3 19.0 25.2 32.6 44 82 A L E -De 35 72A 1 27,-2.3 29,-2.5 -2,-0.5 2,-0.7 -0.802 15.8-144.4-108.8 148.8 21.3 24.3 29.6 45 83 A V E S-De 34 73A 0 -11,-2.2 -11,-1.3 -2,-0.3 29,-0.2 -0.953 80.1 -12.7-109.8 106.7 25.0 23.9 29.4 46 84 A D S S- 0 0 4 27,-2.5 -1,-0.2 -2,-0.7 36,-0.1 0.379 70.5-128.6 76.9 147.9 25.9 25.3 26.0 47 85 A S - 0 0 1 34,-2.1 2,-0.2 1,-0.2 35,-0.1 0.217 37.8 -82.0-100.5-136.0 23.6 26.2 23.2 48 86 A S - 0 0 0 2,-0.2 36,-0.6 33,-0.1 35,-0.3 -0.689 43.9 -79.4-129.6-176.0 23.9 25.0 19.6 49 87 A W S S- 0 0 62 -2,-0.2 2,-0.2 31,-0.2 32,-0.1 0.816 103.6 -10.1 -52.8 -41.1 25.8 25.8 16.3 50 88 A D S > S- 0 0 73 30,-0.1 4,-2.2 34,-0.1 34,-0.2 -0.838 79.6 -84.5-148.3-175.2 23.5 28.6 15.3 51 89 A D H > S+ 0 0 58 32,-0.3 4,-2.3 -2,-0.2 5,-0.2 0.814 120.2 54.3 -69.5 -30.8 20.2 30.4 16.1 52 90 A K H > S+ 0 0 165 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.950 114.8 38.5 -69.4 -47.8 18.0 28.0 14.1 53 91 A L H > S+ 0 0 18 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.918 117.5 51.7 -67.3 -43.0 19.3 24.9 15.9 54 92 A T H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.911 111.2 46.1 -59.7 -46.4 19.4 26.7 19.2 55 93 A K H X S+ 0 0 84 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.933 114.4 48.5 -62.9 -45.5 15.8 28.0 18.9 56 94 A E H X S+ 0 0 43 -4,-2.1 4,-2.2 -5,-0.2 -2,-0.2 0.856 110.6 51.1 -63.2 -37.1 14.6 24.6 17.8 57 95 A L H X S+ 0 0 1 -4,-2.6 4,-2.3 2,-0.2 5,-0.2 0.932 111.6 47.7 -65.1 -45.5 16.5 22.9 20.8 58 96 A I H X S+ 0 0 1 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.923 111.9 49.3 -60.7 -46.3 14.8 25.4 23.2 59 97 A E H X S+ 0 0 97 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.894 110.0 53.1 -60.8 -40.5 11.4 24.8 21.7 60 98 A M H X S+ 0 0 29 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.934 114.6 38.2 -62.7 -47.6 11.9 21.0 21.9 61 99 A V H X S+ 0 0 1 -4,-2.3 4,-2.6 2,-0.2 5,-0.3 0.860 113.8 54.4 -74.2 -35.7 12.8 21.0 25.6 62 100 A E H X>S+ 0 0 42 -4,-2.6 4,-1.2 -5,-0.2 5,-0.8 0.897 110.9 46.9 -65.0 -38.6 10.3 23.7 26.7 63 102 A K H <5S+ 0 0 163 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.920 114.3 47.3 -67.9 -43.2 7.5 21.7 25.1 64 103 A K H <5S+ 0 0 97 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.893 124.3 29.1 -66.2 -43.4 8.7 18.4 26.7 65 104 A F H <5S- 0 0 29 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.500 97.7-133.8 -95.6 -5.9 9.1 19.7 30.2 66 105 A Q T <5S+ 0 0 158 -4,-1.2 2,-0.3 -5,-0.3 -3,-0.2 0.898 70.1 106.5 52.0 45.4 6.5 22.4 29.9 67 106 A K S > S- 0 0 34 -2,-0.8 4,-2.7 1,-0.1 3,-2.2 -0.820 78.5-107.3-113.2 155.9 33.1 28.8 19.5 79 119 A A H 3> S+ 0 0 30 -2,-0.3 4,-1.4 1,-0.3 5,-0.2 0.783 114.9 61.1 -51.0 -37.9 30.0 28.3 17.4 80 120 A D H 34 S+ 0 0 9 1,-0.2 -1,-0.3 2,-0.1 -31,-0.2 0.599 120.7 27.4 -69.9 -6.0 29.0 24.9 18.8 81 121 A C H <4 S+ 0 0 3 -3,-2.2 -34,-2.1 -32,-0.1 -2,-0.2 0.716 135.9 22.8-119.7 -43.7 28.7 26.6 22.2 82 122 A I H >< S+ 0 0 0 -4,-2.7 3,-1.8 -36,-0.1 -3,-0.2 0.357 85.8 111.9-109.8 2.1 27.8 30.3 21.7 83 123 A G T 3< S+ 0 0 6 -4,-1.4 -32,-0.3 -5,-0.5 3,-0.3 0.759 79.9 45.9 -47.2 -34.6 26.3 30.0 18.2 84 124 A G T 3> S+ 0 0 0 -36,-0.6 4,-1.6 -34,-0.2 -1,-0.3 -0.058 70.4 123.0-105.7 35.6 22.7 30.8 19.4 85 125 A I H <> S+ 0 0 4 -3,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.844 72.9 55.5 -62.3 -37.1 23.4 33.8 21.7 86 126 A K H > S+ 0 0 113 -3,-0.3 4,-1.4 1,-0.2 -1,-0.2 0.885 107.1 51.1 -64.5 -37.4 21.1 36.1 19.8 87 127 A T H > S+ 0 0 5 -3,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.880 109.5 50.5 -66.3 -39.5 18.2 33.6 20.3 88 128 A L H ><>S+ 0 0 1 -4,-1.6 5,-2.7 1,-0.2 3,-1.0 0.936 108.5 50.4 -66.0 -47.0 18.9 33.4 24.0 89 129 A K H ><5S+ 0 0 102 -4,-2.2 3,-0.8 1,-0.2 -1,-0.2 0.820 108.5 51.6 -63.3 -32.0 18.9 37.2 24.6 90 130 A E H 3<5S+ 0 0 121 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.603 109.5 51.0 -81.3 -10.4 15.6 37.7 22.8 91 131 A R T <<5S- 0 0 85 -3,-1.0 -1,-0.2 -4,-0.6 -2,-0.2 0.284 118.2-109.5-105.6 7.2 13.9 35.0 24.9 92 133 A G T < 5 + 0 0 43 -3,-0.8 2,-0.5 1,-0.3 -3,-0.2 0.741 67.5 151.3 71.8 23.1 15.1 36.5 28.2 93 134 A I < - 0 0 7 -5,-2.7 2,-0.5 -6,-0.2 -1,-0.3 -0.779 45.6-128.3 -90.9 127.1 17.5 33.6 28.7 94 135 A K E -f 71 0A 96 -24,-2.2 -22,-2.3 -2,-0.5 2,-1.0 -0.632 14.3-151.8 -78.9 122.1 20.6 34.6 30.7 95 136 A A E -f 72 0A 5 -2,-0.5 19,-3.4 -24,-0.2 20,-0.4 -0.783 14.4-159.4 -98.2 94.8 23.8 33.6 29.0 96 137 A H E +f 73 0A 15 -24,-2.5 -22,-2.5 -2,-1.0 2,-0.3 -0.445 26.1 142.7 -72.7 143.9 26.4 33.0 31.8 97 138 A S - 0 0 0 -24,-0.2 20,-2.0 -2,-0.1 19,-0.3 -0.966 51.1 -91.3-170.3 164.3 30.1 33.1 30.9 98 139 A T B > -g 117 0B 13 -24,-0.3 4,-1.7 -2,-0.3 18,-0.2 -0.367 44.2-108.9 -77.1 166.4 33.5 34.2 32.2 99 140 A A H > S+ 0 0 61 18,-0.6 4,-1.8 16,-0.3 5,-0.2 0.873 120.3 55.2 -65.2 -35.1 34.6 37.7 31.3 100 141 A L H > S+ 0 0 42 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.926 105.7 49.6 -64.0 -46.3 37.2 36.3 29.0 101 142 A T H > S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.889 109.5 54.8 -59.9 -37.6 34.6 34.2 27.0 102 143 A A H X S+ 0 0 3 -4,-1.7 4,-1.6 1,-0.2 -1,-0.2 0.879 109.8 44.0 -64.3 -39.7 32.6 37.4 26.7 103 144 A E H X S+ 0 0 123 -4,-1.8 4,-1.3 1,-0.2 -1,-0.2 0.745 114.5 49.7 -79.2 -21.6 35.4 39.4 25.2 104 145 A L H < S+ 0 0 26 -4,-1.8 4,-0.5 2,-0.2 -2,-0.2 0.746 108.2 54.6 -83.6 -25.4 36.3 36.6 22.9 105 146 A A H ><>S+ 0 0 0 -4,-1.7 5,-2.6 -5,-0.2 3,-0.7 0.910 109.5 46.1 -71.9 -43.7 32.7 36.2 21.8 106 147 A K H ><5S+ 0 0 142 -4,-1.6 3,-1.6 1,-0.2 -2,-0.2 0.906 109.5 55.1 -63.5 -42.6 32.5 39.9 20.8 107 148 A K T 3<5S+ 0 0 158 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.656 106.9 53.0 -64.7 -17.1 35.8 39.5 19.0 108 149 A N T < 5S- 0 0 70 -3,-0.7 -1,-0.3 -4,-0.5 -2,-0.2 0.153 123.7 -99.1-106.2 16.5 34.3 36.7 17.0 109 150 A G T < 5S+ 0 0 75 -3,-1.6 2,-0.2 1,-0.3 -3,-0.2 0.582 83.9 125.3 79.4 9.8 31.2 38.5 15.8 110 167 A Y < - 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