==== 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 2BG8 . 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 . 438 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18956.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 310 70.8 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 . 93 21.2 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 . 2 0.5 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 . 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 . 36 8.2 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 . 91 20.8 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 1 1 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 0 1 1 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 0 119 0, 0.0 13,-1.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 106.6 14.9 7.1 26.7 2 34 A V E -A 13 0A 83 11,-0.2 2,-0.4 9,-0.0 11,-0.3 -0.946 360.0-164.4-119.5 134.2 15.8 9.2 23.7 3 35 A I E +A 12 0A 51 9,-2.4 9,-2.7 -2,-0.4 2,-0.3 -0.963 13.1 176.7-118.6 132.1 13.8 11.9 21.9 4 36 A K E -A 11 0A 123 -2,-0.4 7,-0.2 7,-0.3 2,-0.2 -0.862 29.0-113.0-129.6 164.5 14.5 13.2 18.4 5 37 A N > - 0 0 9 5,-1.7 3,-0.7 -2,-0.3 5,-0.1 -0.501 44.8 -96.8 -89.6 164.5 13.0 15.6 15.9 6 38 A E T 3 S+ 0 0 175 1,-0.2 -1,-0.1 -2,-0.2 -2,-0.0 0.723 123.7 51.4 -53.4 -25.1 11.5 14.4 12.7 7 39 A T T 3 S- 0 0 101 3,-0.1 -1,-0.2 1,-0.0 -3,-0.0 0.808 102.2-127.4 -84.8 -34.5 14.8 15.1 10.9 8 40 A G S < S+ 0 0 32 -3,-0.7 -2,-0.1 2,-0.3 3,-0.0 0.352 80.6 110.8 99.4 -3.2 17.2 13.3 13.2 9 41 A T S S+ 0 0 40 1,-0.1 16,-2.3 15,-0.1 2,-0.4 0.573 76.9 43.1 -79.1 -11.7 19.4 16.4 13.6 10 42 A I E + B 0 24A 0 14,-0.2 -5,-1.7 -5,-0.1 2,-0.3 -0.994 65.1 163.9-138.9 131.6 18.4 16.9 17.3 11 43 A S E -AB 4 23A 17 12,-2.4 12,-2.8 -2,-0.4 2,-0.4 -0.989 20.0-157.5-146.4 153.9 18.1 14.3 20.0 12 44 A I E -AB 3 22A 6 -9,-2.7 -9,-2.4 -2,-0.3 2,-0.4 -0.952 12.6-175.2-137.1 113.2 17.8 14.3 23.8 13 45 A S E -AB 2 21A 37 8,-2.1 8,-3.3 -2,-0.4 2,-0.3 -0.872 27.3-115.6-110.7 143.1 18.7 11.2 25.8 14 47 A Q E - B 0 20A 75 -13,-1.9 6,-0.3 -2,-0.4 3,-0.1 -0.567 24.0-179.0 -79.4 135.5 18.3 10.8 29.5 15 48 A L E S- 0 0 59 4,-3.5 2,-0.3 1,-0.5 5,-0.2 0.744 72.8 -39.2 -98.3 -35.4 21.4 10.3 31.7 16 49 A N E > S- B 0 19A 38 3,-2.0 3,-0.5 1,-0.1 -1,-0.5 -0.921 91.2 -43.0-168.9-171.0 19.3 10.1 34.8 17 50 A K T 3 S+ 0 0 136 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.0 0.859 132.7 3.3 -34.0 -74.6 16.2 11.5 36.6 18 51 A N T 3 S+ 0 0 52 21,-0.1 22,-2.5 -3,-0.1 2,-0.6 0.279 114.9 89.5-104.2 11.9 16.7 15.2 35.9 19 52 A V E < +BC 16 39A 0 -3,-0.5 -4,-3.5 20,-0.2 -3,-2.0 -0.926 47.7 167.0-116.1 115.8 19.9 15.1 33.7 20 53 A W E -BC 14 38A 10 18,-2.4 18,-2.7 -2,-0.6 2,-0.5 -0.881 27.9-135.4-122.1 155.4 19.6 14.7 29.9 21 54 A V E -BC 13 37A 8 -8,-3.3 -8,-2.1 -2,-0.3 2,-0.4 -0.941 16.7-156.1-111.3 127.3 22.2 15.1 27.2 22 55 A H E -BC 12 36A 0 14,-1.9 14,-1.0 -2,-0.5 2,-0.4 -0.865 10.7-172.8-104.5 139.5 21.2 17.0 24.1 23 56 A T E -BC 11 35A 26 -12,-2.8 -12,-2.4 -2,-0.4 2,-0.3 -0.999 3.3-174.5-134.0 132.8 22.9 16.4 20.8 24 57 A E E -BC 10 34A 0 10,-1.6 10,-1.7 -2,-0.4 2,-0.5 -0.933 17.3-136.4-126.2 150.2 22.6 18.3 17.5 25 58 A L E - C 0 33A 64 -16,-2.3 2,-0.5 -2,-0.3 -16,-0.0 -0.909 15.4-167.1-109.9 129.5 24.1 17.7 14.1 26 59 A G E - C 0 32A 13 6,-2.3 6,-2.6 -2,-0.5 2,-0.0 -0.967 18.1-129.2-118.8 125.6 25.6 20.5 12.0 27 60 A S E C 0 31A 77 -2,-0.5 4,-0.2 4,-0.2 -2,-0.0 -0.266 360.0 360.0 -72.8 154.9 26.5 20.0 8.3 28 61 A F 0 0 102 2,-2.1 -2,-0.0 -2,-0.0 0, 0.0 -0.802 360.0 360.0 178.8 360.0 29.7 20.8 6.6 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 64 A E 0 0 88 0, 0.0 -2,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 94.5 29.7 15.7 6.7 31 66 A A E -C 27 0A 64 -4,-0.2 -4,-0.2 -6,-0.0 -6,-0.0 -0.952 360.0-159.5-115.1 121.7 27.5 16.0 9.8 32 67 A V E -C 26 0A 67 -6,-2.6 -6,-2.3 -2,-0.5 2,-0.2 -0.873 7.7-143.4-106.5 125.3 29.1 16.8 13.1 33 68 A P E -C 25 0A 48 0, 0.0 2,-0.4 0, 0.0 -8,-0.2 -0.585 13.2-167.4 -85.2 146.0 27.4 16.1 16.5 34 69 A S E -C 24 0A 2 -10,-1.7 -10,-1.6 -2,-0.2 169,-0.2 -1.000 9.1-146.1-133.7 132.7 27.8 18.4 19.5 35 70 A N E +C 23 0A 13 167,-3.1 2,-0.3 -2,-0.4 -12,-0.2 -0.548 24.9 152.4 -98.6 165.7 26.8 17.6 23.1 36 71 A G E -C 22 0A 0 -14,-1.0 -14,-1.9 -2,-0.2 2,-0.3 -0.938 37.6 -97.9-171.6 174.6 25.4 19.7 26.0 37 72 A L E -CD 21 48A 0 11,-1.2 11,-2.2 -2,-0.3 2,-0.5 -0.828 15.0-161.2-114.7 154.0 23.2 19.2 29.0 38 73 A V E -CD 20 47A 0 -18,-2.7 -18,-2.4 -2,-0.3 2,-0.6 -0.981 15.0-163.5-127.7 112.7 19.5 19.7 29.8 39 74 A L E -CD 19 46A 0 7,-3.8 7,-2.3 -2,-0.5 2,-0.8 -0.890 8.0-151.7-105.6 122.7 18.8 19.9 33.5 40 75 A N E + D 0 45A 27 -22,-2.5 2,-0.2 -2,-0.6 5,-0.2 -0.809 28.4 170.0 -92.4 108.0 15.2 19.5 34.6 41 76 A T E > - D 0 44A 7 3,-1.5 3,-1.2 -2,-0.8 88,-0.2 -0.704 50.3-106.9-115.0 169.4 14.7 21.5 37.8 42 77 A S T 3 S+ 0 0 94 86,-0.3 87,-0.1 1,-0.3 3,-0.1 0.491 119.7 47.9 -72.1 -1.1 11.8 22.5 39.9 43 78 A K T 3 S- 0 0 161 1,-0.5 -1,-0.3 85,-0.2 2,-0.1 -0.085 124.3 -64.7-131.6 37.9 12.3 26.0 38.6 44 79 A G E < -D 41 0A 8 -3,-1.2 -3,-1.5 24,-0.1 -1,-0.5 -0.414 67.9 -54.1 108.9 172.8 12.7 25.6 34.9 45 80 A L E -De 40 72A 0 26,-2.5 28,-2.2 -5,-0.2 29,-0.9 -0.736 43.1-164.0 -93.7 136.8 15.1 24.0 32.4 46 81 A V E -De 39 74A 0 -7,-2.3 -7,-3.8 -2,-0.4 2,-0.3 -0.968 7.8-160.8-120.4 134.0 18.8 24.8 32.5 47 82 A L E -De 38 75A 2 27,-2.4 29,-2.2 -2,-0.4 2,-0.6 -0.819 17.1-143.4-115.3 156.9 21.1 24.0 29.6 48 83 A V E S-De 37 76A 0 -11,-2.2 -11,-1.2 -2,-0.3 29,-0.2 -0.974 78.7 -14.1-116.5 109.0 24.8 23.6 29.3 49 84 A D - 0 0 6 27,-2.9 -1,-0.2 -2,-0.6 36,-0.1 0.357 68.4-126.4 75.9 151.9 25.7 25.0 25.8 50 85 A S - 0 0 2 34,-2.7 2,-0.2 1,-0.2 35,-0.1 0.184 38.1 -86.3-101.8-135.1 23.4 25.9 23.0 51 86 A S - 0 0 0 2,-0.3 36,-0.5 33,-0.1 35,-0.3 -0.763 43.1 -77.9-134.6-178.6 23.9 24.6 19.4 52 87 A W S S- 0 0 65 -2,-0.2 2,-0.2 31,-0.2 32,-0.1 0.799 105.6 -6.1 -49.5 -40.7 25.6 25.3 16.1 53 88 A D S > S- 0 0 69 30,-0.1 4,-1.6 34,-0.1 -2,-0.3 -0.807 77.6 -91.1-144.6-174.3 23.2 28.1 15.1 54 89 A D H > S+ 0 0 54 32,-0.2 4,-2.2 -2,-0.2 5,-0.2 0.778 117.7 56.7 -77.3 -27.1 20.0 29.9 16.0 55 90 A K H > S+ 0 0 164 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.981 113.7 37.8 -66.4 -56.6 17.7 27.7 13.9 56 91 A L H > S+ 0 0 16 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.875 117.7 52.2 -61.1 -41.0 18.9 24.4 15.7 57 92 A T H X S+ 0 0 1 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.884 109.4 48.3 -64.3 -41.1 19.0 26.2 19.0 58 93 A K H X S+ 0 0 93 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.914 114.4 47.5 -66.1 -40.0 15.5 27.6 18.7 59 94 A E H X S+ 0 0 46 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.858 110.2 51.3 -68.6 -37.1 14.4 24.1 17.7 60 95 A L H X S+ 0 0 1 -4,-2.6 4,-2.2 2,-0.2 5,-0.2 0.929 110.8 49.3 -64.1 -45.9 16.2 22.5 20.7 61 96 A I H X S+ 0 0 1 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.934 111.8 47.4 -59.5 -48.2 14.6 24.9 23.1 62 97 A E H X S+ 0 0 93 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.863 109.9 55.1 -63.4 -35.6 11.1 24.3 21.7 63 98 A M H X S+ 0 0 29 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.954 114.6 36.8 -62.4 -50.6 11.7 20.6 21.9 64 99 A V H X S+ 0 0 1 -4,-2.2 4,-2.4 2,-0.2 6,-0.3 0.819 115.1 54.4 -73.9 -32.4 12.6 20.5 25.6 65 100 A E H X>S+ 0 0 40 -4,-2.6 4,-1.5 -5,-0.2 5,-0.8 0.923 109.9 47.7 -68.1 -40.9 10.2 23.2 26.6 66 102 A K H <5S+ 0 0 164 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.909 113.9 47.7 -64.8 -42.2 7.3 21.2 25.1 67 103 A K H <5S+ 0 0 100 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.927 124.1 28.3 -66.2 -48.5 8.4 18.0 26.7 68 104 A F H <5S- 0 0 32 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.501 97.6-133.9 -91.2 -5.3 8.9 19.3 30.2 69 105 A Q T <5S+ 0 0 162 -4,-1.5 2,-0.3 -5,-0.2 -3,-0.2 0.907 70.2 108.2 50.1 47.4 6.3 22.1 29.9 70 106 A K S > S- 0 0 28 -2,-0.8 4,-2.8 1,-0.1 3,-2.2 -0.849 76.7-108.7-115.8 154.9 32.7 28.4 19.4 82 119 A A H 3> S+ 0 0 30 -2,-0.3 4,-1.2 1,-0.3 5,-0.1 0.778 115.1 60.6 -50.4 -34.3 29.7 28.0 17.2 83 120 A D H 34 S+ 0 0 10 2,-0.2 -1,-0.3 1,-0.1 -31,-0.2 0.673 119.7 26.0 -72.3 -13.4 28.8 24.6 18.7 84 121 A C H <4 S+ 0 0 2 -3,-2.2 -34,-2.7 -35,-0.1 -2,-0.2 0.744 137.4 24.2-113.1 -42.9 28.3 26.2 22.2 85 122 A I H >< S+ 0 0 0 -4,-2.8 3,-1.9 -36,-0.1 -3,-0.2 0.262 86.8 111.8-109.4 8.0 27.4 29.9 21.6 86 123 A G T 3< S+ 0 0 5 -4,-1.2 3,-0.3 -5,-0.5 -32,-0.2 0.806 82.6 42.8 -52.8 -35.6 26.0 29.5 18.1 87 124 A G T 3> S+ 0 0 0 -36,-0.5 4,-1.4 -34,-0.2 3,-0.4 -0.078 73.3 123.8-104.7 35.8 22.5 30.2 19.3 88 125 A I H <> S+ 0 0 3 -3,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.818 73.3 55.5 -63.5 -31.0 23.4 33.1 21.6 89 126 A K H > S+ 0 0 95 -3,-0.3 4,-1.3 1,-0.2 -1,-0.2 0.838 105.8 51.8 -70.4 -33.2 21.0 35.4 19.7 90 127 A T H 4 S+ 0 0 4 -3,-0.4 4,-0.4 2,-0.2 -2,-0.2 0.828 107.7 51.8 -71.6 -34.4 18.1 33.0 20.3 91 128 A L H ><>S+ 0 0 1 -4,-1.4 5,-3.0 1,-0.2 3,-0.9 0.930 107.9 50.6 -69.3 -45.8 18.7 32.8 24.1 92 129 A K H ><5S+ 0 0 106 -4,-1.6 3,-1.1 1,-0.2 -1,-0.2 0.847 109.3 49.0 -64.0 -36.0 18.7 36.6 24.6 93 130 A E T 3<5S+ 0 0 118 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.554 110.0 53.1 -82.1 -6.2 15.4 37.3 22.8 94 131 A R T < 5S- 0 0 77 -3,-0.9 -1,-0.2 -4,-0.4 -2,-0.2 0.130 119.2-110.8-108.9 15.1 13.7 34.5 24.7 95 133 A G T < 5 + 0 0 48 -3,-1.1 2,-0.5 1,-0.2 -3,-0.2 0.729 67.0 151.5 62.7 24.9 14.9 36.0 28.0 96 134 A I < - 0 0 8 -5,-3.0 2,-0.5 -6,-0.2 -22,-0.2 -0.755 46.5-124.9 -91.4 128.9 17.3 33.2 28.7 97 135 A K E -f 74 0A 124 -24,-2.7 -22,-2.7 -2,-0.5 2,-1.0 -0.621 16.6-155.7 -77.3 121.8 20.3 34.0 30.7 98 136 A A E -f 75 0A 5 -2,-0.5 19,-2.9 -24,-0.2 20,-0.4 -0.770 13.7-160.8-100.5 90.8 23.6 33.1 29.0 99 137 A H E +f 76 0A 14 -24,-2.3 -22,-2.7 -2,-1.0 2,-0.3 -0.449 25.0 143.5 -72.0 139.6 26.2 32.5 31.7 100 138 A S - 0 0 0 -24,-0.2 20,-2.2 -2,-0.2 19,-0.2 -0.974 51.2 -90.4-167.5 162.1 29.9 32.7 30.8 101 139 A T B > -g 120 0B 12 -24,-0.3 4,-1.9 -2,-0.3 17,-0.3 -0.344 45.6-108.3 -73.4 162.8 33.2 33.9 32.1 102 140 A A H > S+ 0 0 62 18,-0.6 4,-2.0 16,-0.4 5,-0.2 0.890 120.9 54.8 -60.5 -37.8 34.2 37.4 31.2 103 141 A L H > S+ 0 0 40 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.925 105.6 49.3 -61.5 -48.2 36.8 36.0 28.8 104 142 A T H > S+ 0 0 0 1,-0.2 4,-1.2 41,-0.2 -1,-0.2 0.892 109.7 56.1 -59.0 -36.1 34.2 33.9 26.9 105 143 A A H X S+ 0 0 4 -4,-1.9 4,-0.9 1,-0.2 -2,-0.2 0.914 110.2 41.3 -63.2 -44.9 32.2 37.0 26.7 106 144 A E H X S+ 0 0 120 -4,-2.0 4,-1.4 1,-0.2 -1,-0.2 0.825 113.7 52.5 -75.1 -30.6 34.9 39.1 25.0 107 145 A L H X S+ 0 0 27 -4,-2.3 4,-1.0 2,-0.2 -1,-0.2 0.698 102.4 61.2 -75.3 -20.0 35.9 36.3 22.7 108 146 A A H <>S+ 0 0 0 -4,-1.2 5,-3.5 -5,-0.2 -1,-0.2 0.835 108.7 42.9 -72.9 -33.1 32.3 35.9 21.7 109 147 A K H ><5S+ 0 0 144 -4,-0.9 3,-0.7 3,-0.2 -2,-0.2 0.780 108.9 55.4 -83.5 -28.2 32.4 39.5 20.4 110 148 A K H 3<5S+ 0 0 160 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.781 113.3 46.0 -71.7 -25.4 35.8 39.1 18.7 111 149 A N T 3<5S- 0 0 69 -4,-1.0 -1,-0.2 -5,-0.1 -2,-0.2 0.353 121.8-106.6 -97.2 1.0 34.2 36.2 16.9 112 150 A G T < 5S+ 0 0 69 -3,-0.7 2,-0.3 1,-0.3 -3,-0.2 0.601 74.7 129.3 86.1 11.7 31.0 38.0 16.0 113 167 A Y < - 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