==== 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 16-DEC-04 2BG2 . 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) . 18915.0 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 . 92 21.1 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 . 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 . 34 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 21.1 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 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 0 2 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 0 118 0, 0.0 13,-1.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 121.2 15.2 7.1 26.5 2 34 A V E -A 13 0A 86 11,-0.2 2,-0.5 9,-0.0 11,-0.2 -0.978 360.0-163.1-126.9 122.4 16.0 9.2 23.4 3 35 A I E -A 12 0A 50 9,-2.5 9,-2.3 -2,-0.4 2,-0.3 -0.896 15.7-176.1-104.5 126.4 13.8 11.9 21.9 4 36 A K E -A 11 0A 125 -2,-0.5 7,-0.2 7,-0.2 2,-0.1 -0.878 21.9-125.7-123.5 155.6 14.5 13.0 18.3 5 37 A N - 0 0 8 5,-1.7 3,-0.5 -2,-0.3 5,-0.1 -0.404 41.0 -96.1 -87.8 170.4 13.1 15.6 15.9 6 38 A E S S+ 0 0 173 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 0.878 123.2 48.4 -55.0 -45.6 11.8 14.7 12.5 7 39 A T S S- 0 0 99 1,-0.1 -1,-0.2 3,-0.0 -3,-0.0 0.747 103.2-128.5 -69.7 -26.0 15.0 15.5 10.6 8 40 A G S S+ 0 0 24 -3,-0.5 -2,-0.1 2,-0.2 3,-0.1 0.542 79.9 113.4 86.0 8.2 17.1 13.4 13.1 9 41 A T S S+ 0 0 39 1,-0.2 16,-2.3 15,-0.1 2,-0.4 0.527 72.4 46.4 -88.1 -9.0 19.5 16.4 13.5 10 42 A I E + B 0 24A 0 14,-0.2 -5,-1.7 -5,-0.1 2,-0.3 -0.976 65.4 169.6-139.8 123.5 18.5 17.0 17.2 11 43 A S E -AB 4 23A 14 12,-2.9 12,-2.9 -2,-0.4 2,-0.4 -0.963 19.7-154.2-134.9 152.1 18.3 14.4 19.9 12 44 A I E -AB 3 22A 5 -9,-2.3 -9,-2.5 -2,-0.3 2,-0.4 -0.988 14.4-171.6-127.5 120.2 17.9 14.4 23.7 13 45 A S E -AB 2 21A 40 8,-3.1 8,-4.0 -2,-0.4 2,-0.6 -0.933 20.8-127.0-117.4 138.1 19.1 11.4 25.8 14 47 A Q E - B 0 20A 75 -13,-1.7 6,-0.3 -2,-0.4 3,-0.1 -0.702 20.6-179.6 -87.6 119.3 18.5 10.8 29.5 15 48 A L E S- 0 0 55 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.856 73.0 -49.4 -78.2 -38.8 21.6 10.2 31.6 16 49 A N E > S- B 0 19A 53 3,-1.8 3,-0.8 1,-0.1 -1,-0.4 -0.926 93.1 -28.8-174.1-171.2 19.3 9.8 34.6 17 50 A K T 3 S+ 0 0 167 -2,-0.3 -1,-0.1 1,-0.2 22,-0.0 0.734 130.6 0.2 -20.6 -85.4 16.5 11.6 36.4 18 51 A N T 3 S+ 0 0 60 20,-0.1 21,-2.6 -4,-0.1 2,-0.6 0.337 115.0 89.5-100.7 9.1 16.8 15.3 35.7 19 52 A V E < +BC 16 38A 0 -3,-0.8 -4,-2.4 19,-0.2 -3,-1.8 -0.916 47.6 165.4-113.0 118.5 20.0 15.1 33.6 20 53 A W E -BC 14 37A 11 17,-2.7 17,-2.7 -2,-0.6 2,-0.5 -0.887 29.6-132.1-125.3 159.1 19.7 14.7 29.8 21 54 A V E -BC 13 36A 10 -8,-4.0 -8,-3.1 -2,-0.3 2,-0.4 -0.936 17.6-154.3-110.9 130.1 22.3 15.1 27.0 22 55 A H E -BC 12 35A 0 13,-2.2 13,-1.3 -2,-0.5 2,-0.4 -0.875 12.3-173.5-106.3 139.8 21.3 17.1 24.0 23 56 A T E -BC 11 34A 23 -12,-2.9 -12,-2.9 -2,-0.4 2,-0.3 -0.999 4.0-177.2-135.0 134.1 23.0 16.5 20.6 24 57 A E E -BC 10 33A 0 9,-1.6 9,-1.5 -2,-0.4 2,-0.5 -0.947 19.0-134.5-130.0 151.6 22.7 18.4 17.3 25 58 A L E - C 0 32A 67 -16,-2.3 2,-0.3 -2,-0.3 -16,-0.0 -0.911 16.5-162.6-109.8 127.6 24.2 17.8 13.9 26 59 A G E - C 0 31A 12 5,-2.3 5,-2.5 -2,-0.5 2,-0.4 -0.793 22.5-113.7-105.6 151.2 25.7 20.6 11.9 27 60 A S 0 0 86 -2,-0.3 -2,-0.0 3,-0.2 -1,-0.0 -0.683 360.0 360.0 -90.7 135.1 26.4 20.5 8.1 28 61 A F 0 0 117 -2,-0.4 -1,-0.1 0, 0.0 0, 0.0 -0.143 360.0 360.0-146.7 360.0 29.9 20.6 6.7 29 ! 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 30 66 A A 0 0 81 0, 0.0 -3,-0.2 0, 0.0 -5,-0.0 0.000 360.0 360.0 360.0 81.3 27.2 16.0 9.7 31 67 A V E -C 26 0A 71 -5,-2.5 -5,-2.3 171,-0.0 2,-0.2 -0.845 360.0-143.0-101.7 122.3 29.1 16.9 12.9 32 68 A P E -C 25 0A 49 0, 0.0 2,-0.4 0, 0.0 -7,-0.2 -0.548 15.2-172.8 -82.9 144.5 27.6 16.1 16.4 33 69 A S E -C 24 0A 1 -9,-1.5 -9,-1.6 -2,-0.2 169,-0.2 -1.000 10.6-146.1-137.5 134.2 27.9 18.4 19.4 34 70 A N E +C 23 0A 13 167,-3.0 2,-0.3 -2,-0.4 -11,-0.2 -0.634 24.7 152.5-102.9 163.7 26.8 17.7 23.0 35 71 A G E -C 22 0A 0 -13,-1.3 -13,-2.2 -2,-0.2 2,-0.3 -0.901 38.2 -99.3-166.3 177.7 25.4 19.8 25.8 36 72 A L E -CD 21 47A 0 11,-1.1 11,-2.1 -2,-0.3 2,-0.4 -0.835 13.7-156.7-117.1 157.5 23.2 19.1 28.8 37 73 A V E -CD 20 46A 0 -17,-2.7 -17,-2.7 -2,-0.3 2,-0.6 -1.000 15.4-162.3-125.7 123.0 19.5 19.7 29.5 38 74 A L E -CD 19 45A 0 7,-2.7 7,-2.1 -2,-0.4 2,-0.9 -0.931 6.8-153.8-115.3 114.2 18.7 19.9 33.3 39 75 A N E + D 0 44A 28 -21,-2.6 2,-0.2 -2,-0.6 5,-0.2 -0.748 29.2 169.2 -87.0 109.3 15.1 19.5 34.3 40 76 A T E > - D 0 43A 6 3,-1.3 3,-0.6 -2,-0.9 88,-0.2 -0.715 52.0-104.4-117.6 169.8 14.7 21.3 37.6 41 77 A S T 3 S+ 0 0 89 86,-0.3 87,-0.1 1,-0.3 2,-0.1 0.643 119.4 46.0 -65.2 -13.5 11.9 22.4 39.9 42 78 A K T 3 S- 0 0 154 1,-0.5 -1,-0.3 85,-0.2 30,-0.1 -0.521 123.9 -58.6-131.7 68.2 12.4 25.9 38.4 43 79 A G E < S-D 40 0A 9 -3,-0.6 -3,-1.3 -2,-0.1 -1,-0.5 -0.053 70.5 -61.3 86.4 169.7 12.8 25.8 34.7 44 80 A L E -De 39 71A 0 26,-2.8 28,-2.0 -5,-0.2 29,-1.0 -0.765 42.3-158.2 -95.7 136.8 15.2 24.0 32.3 45 81 A V E -De 38 73A 0 -7,-2.1 -7,-2.7 -2,-0.4 2,-0.3 -0.968 8.5-161.7-118.7 127.0 18.9 24.7 32.4 46 82 A L E -De 37 74A 1 27,-2.4 29,-2.3 -2,-0.5 2,-0.6 -0.754 16.3-144.2-107.0 152.1 21.1 24.0 29.4 47 83 A V E S-De 36 75A 0 -11,-2.1 -11,-1.1 -2,-0.3 29,-0.2 -0.957 78.2 -17.0-115.4 105.6 24.8 23.6 29.1 48 84 A D - 0 0 3 27,-2.3 -1,-0.2 -2,-0.6 36,-0.2 0.297 69.5-125.5 77.1 154.5 25.8 25.1 25.8 49 85 A S - 0 0 1 34,-2.4 2,-0.2 1,-0.2 35,-0.1 0.228 38.1 -83.5-103.1-132.3 23.4 25.9 22.9 50 86 A S - 0 0 0 2,-0.2 36,-0.5 33,-0.1 35,-0.3 -0.792 44.0 -79.0-135.2 179.9 23.9 24.7 19.3 51 87 A W S S- 0 0 65 -2,-0.2 2,-0.2 34,-0.2 32,-0.1 0.811 104.9 -6.5 -48.6 -43.6 25.7 25.5 16.0 52 88 A D S > S- 0 0 72 30,-0.1 4,-2.0 34,-0.1 34,-0.2 -0.819 78.9 -89.5-144.1-176.6 23.3 28.2 15.0 53 89 A D H > S+ 0 0 55 32,-0.3 4,-2.5 -2,-0.2 5,-0.2 0.809 118.2 57.4 -70.9 -30.5 20.0 29.9 15.8 54 90 A K H > S+ 0 0 161 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.978 113.7 37.5 -63.7 -54.8 17.9 27.6 13.8 55 91 A L H > S+ 0 0 14 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.873 117.7 52.2 -63.9 -39.1 19.0 24.5 15.6 56 92 A T H X S+ 0 0 1 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.898 109.9 47.2 -64.8 -44.2 19.1 26.3 19.0 57 93 A K H X S+ 0 0 88 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.937 115.3 46.8 -63.2 -45.6 15.6 27.6 18.7 58 94 A E H X S+ 0 0 34 -4,-2.2 4,-0.8 -5,-0.2 -2,-0.2 0.894 110.6 51.9 -63.7 -40.7 14.4 24.1 17.6 59 95 A L H X S+ 0 0 1 -4,-2.7 4,-1.7 2,-0.2 3,-0.4 0.940 114.1 45.4 -59.5 -46.5 16.3 22.5 20.5 60 96 A I H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 3,-0.5 0.966 110.1 49.0 -62.4 -57.3 14.7 24.9 22.9 61 97 A E H < S+ 0 0 96 -4,-2.8 4,-0.4 1,-0.2 -1,-0.2 0.631 112.0 55.7 -62.0 -9.9 11.1 24.7 21.8 62 98 A M H X S+ 0 0 31 -4,-0.8 4,-1.7 -3,-0.4 -1,-0.2 0.845 110.0 39.2 -89.5 -43.9 11.5 20.9 21.9 63 99 A V H X S+ 0 0 3 -4,-1.7 4,-2.3 -3,-0.5 6,-0.3 0.807 115.2 54.5 -76.7 -29.2 12.7 20.6 25.5 64 100 A E H X>S+ 0 0 36 -4,-2.6 4,-0.9 -5,-0.2 5,-0.6 0.837 109.2 49.2 -70.9 -31.4 10.2 23.2 26.6 65 102 A K H 45S+ 0 0 156 -4,-0.4 -2,-0.2 -5,-0.3 -1,-0.2 0.908 114.2 43.9 -73.2 -42.7 7.5 21.2 24.9 66 103 A K H <5S+ 0 0 102 -4,-1.7 -2,-0.2 1,-0.2 -3,-0.1 0.905 125.1 31.5 -70.2 -44.2 8.5 17.9 26.6 67 104 A F H <5S- 0 0 30 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.515 98.0-134.2 -92.1 -5.3 9.0 19.3 30.1 68 105 A Q T <5S+ 0 0 159 -4,-0.9 2,-0.3 1,-0.2 -3,-0.2 0.886 71.3 102.4 52.1 44.3 6.3 22.0 29.8 69 106 A K S > S- 0 0 30 -2,-1.5 4,-2.8 1,-0.1 3,-1.8 -0.839 78.6-107.2-118.0 157.4 32.8 28.6 19.3 81 119 A A H 3> S+ 0 0 30 -2,-0.3 4,-1.6 1,-0.3 5,-0.2 0.824 115.2 60.3 -52.2 -38.5 29.7 28.2 17.1 82 120 A D H 34 S+ 0 0 8 1,-0.2 -1,-0.3 2,-0.2 -31,-0.2 0.662 119.6 26.7 -67.5 -15.7 28.8 24.8 18.6 83 121 A C H <4 S+ 0 0 2 -3,-1.8 -34,-2.4 -5,-0.2 -2,-0.2 0.746 136.7 25.2-112.3 -41.7 28.4 26.3 22.1 84 122 A I H >< S+ 0 0 0 -4,-2.8 3,-1.7 -6,-0.2 4,-0.2 0.222 85.7 113.9-110.3 10.5 27.5 30.0 21.6 85 123 A G T 3< S+ 0 0 6 -4,-1.6 3,-0.3 -5,-0.4 -32,-0.3 0.835 82.0 39.8 -52.1 -40.1 25.9 29.6 18.1 86 124 A G T 3> S+ 0 0 0 -36,-0.5 4,-1.9 -34,-0.2 -1,-0.3 -0.064 72.0 124.9-104.9 36.1 22.4 30.5 19.3 87 125 A I H <> S+ 0 0 3 -3,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.864 75.1 55.6 -60.7 -35.2 23.3 33.3 21.6 88 126 A K H > S+ 0 0 110 -3,-0.3 4,-1.7 -4,-0.2 -1,-0.2 0.939 106.4 50.5 -62.3 -45.1 20.9 35.6 19.7 89 127 A T H > S+ 0 0 5 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.880 109.9 50.1 -59.5 -41.4 18.1 33.1 20.2 90 128 A L H ><>S+ 0 0 0 -4,-1.9 5,-2.5 1,-0.2 3,-0.7 0.916 108.5 52.3 -65.1 -43.7 18.7 32.9 24.0 91 129 A K H ><5S+ 0 0 104 -4,-2.2 3,-0.7 1,-0.2 -1,-0.2 0.826 108.9 48.1 -65.3 -33.0 18.8 36.6 24.4 92 130 A E H 3<5S+ 0 0 119 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.632 109.1 54.8 -83.1 -12.2 15.4 37.3 22.7 93 131 A R T <<5S- 0 0 79 -4,-0.8 -1,-0.2 -3,-0.7 -2,-0.2 0.252 117.6-109.1-101.8 12.1 13.7 34.5 24.7 94 133 A G T < 5 + 0 0 50 -3,-0.7 2,-0.4 1,-0.3 -3,-0.2 0.668 69.5 149.5 70.7 16.3 14.8 36.0 28.0 95 134 A I < - 0 0 8 -5,-2.5 2,-0.5 -6,-0.2 -1,-0.3 -0.718 47.2-126.3 -86.7 129.6 17.2 33.2 28.6 96 135 A K E -f 73 0A 122 -24,-2.3 -22,-2.4 -2,-0.4 2,-1.0 -0.665 14.8-154.1 -79.3 118.8 20.3 34.0 30.6 97 136 A A E -f 74 0A 5 -2,-0.5 19,-3.1 -24,-0.2 20,-0.4 -0.776 15.1-161.9 -95.8 94.4 23.6 33.2 28.8 98 137 A H E +f 75 0A 12 -24,-2.4 -22,-2.5 -2,-1.0 2,-0.3 -0.493 24.6 142.5 -75.6 142.9 26.2 32.6 31.6 99 138 A S - 0 0 0 -2,-0.2 20,-2.4 -24,-0.2 19,-0.4 -0.969 51.0 -89.1-169.4 165.8 29.9 32.8 30.7 100 139 A T B > -g 119 0B 13 -24,-0.3 4,-1.9 -2,-0.3 18,-0.2 -0.309 44.8-108.3 -76.5 168.1 33.2 33.9 32.0 101 140 A A H > S+ 0 0 63 18,-0.5 4,-1.6 16,-0.3 5,-0.2 0.892 120.8 53.3 -66.6 -36.6 34.3 37.5 31.2 102 141 A L H > S+ 0 0 39 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.922 107.0 49.8 -63.5 -46.3 36.9 36.1 28.8 103 142 A T H > S+ 0 0 0 1,-0.2 4,-1.8 41,-0.2 -1,-0.2 0.916 108.9 54.7 -58.8 -41.6 34.3 34.0 26.9 104 143 A A H X S+ 0 0 6 -4,-1.9 4,-1.3 1,-0.2 -1,-0.2 0.854 110.9 43.6 -61.5 -36.9 32.1 37.0 26.6 105 144 A E H X S+ 0 0 114 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.882 112.2 50.8 -78.2 -37.8 34.9 39.1 25.0 106 145 A L H X S+ 0 0 27 -4,-2.4 4,-1.3 1,-0.2 -2,-0.2 0.806 106.8 58.0 -67.0 -28.5 36.0 36.4 22.6 107 146 A A H <>S+ 0 0 0 -4,-1.8 5,-3.0 -5,-0.2 3,-0.3 0.933 107.4 45.0 -64.9 -47.7 32.4 36.0 21.6 108 147 A K H ><5S+ 0 0 149 -4,-1.3 3,-1.2 1,-0.2 -2,-0.2 0.846 110.6 55.3 -64.3 -34.9 32.2 39.6 20.5 109 148 A K H 3<5S+ 0 0 161 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.790 108.5 48.5 -68.7 -28.0 35.5 39.2 18.8 110 149 A N T 3<5S- 0 0 71 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.271 123.9-104.2 -94.8 9.2 34.0 36.3 16.8 111 150 A G T < 5S+ 0 0 68 -3,-1.2 2,-0.3 1,-0.3 -3,-0.2 0.693 77.6 130.6 78.7 20.2 31.0 38.3 15.9 112 167 A Y < - 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