==== 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 17-DEC-04 2BGA . 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 . 435 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18691.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 314 72.2 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 . 89 20.5 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 . 4 0.9 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 . 34 7.8 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 . 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 . 2 1 6 0 3 3 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 0 115 0, 0.0 13,-1.6 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 112.5 15.0 7.4 26.7 2 34 A V E +A 13 0A 80 11,-0.2 2,-0.3 9,-0.0 11,-0.2 -0.881 360.0 178.4-127.0 101.3 16.1 9.2 23.5 3 35 A I E +A 12 0A 52 9,-2.0 9,-3.4 -2,-0.5 2,-0.3 -0.700 11.5 161.2 -98.2 151.7 13.6 11.7 22.0 4 36 A K E -A 11 0A 116 -2,-0.3 7,-0.2 7,-0.3 -2,-0.0 -0.953 38.4 -84.1-158.9 171.4 14.5 13.7 18.9 5 37 A N - 0 0 10 5,-2.0 -1,-0.1 -2,-0.3 5,-0.0 -0.028 47.5 -99.7 -71.5-172.9 13.1 15.7 16.0 6 38 A E S S+ 0 0 177 1,-0.2 -1,-0.1 2,-0.1 0, 0.0 0.774 121.0 52.7 -79.2 -28.7 11.7 14.2 12.7 7 39 A T S S- 0 0 104 3,-0.1 -1,-0.2 1,-0.0 0, 0.0 0.690 103.3-126.5 -81.2 -24.7 15.0 15.0 10.9 8 40 A G S S+ 0 0 30 2,-0.2 3,-0.1 16,-0.0 -2,-0.1 0.426 81.1 109.6 89.7 -0.3 17.4 13.3 13.4 9 41 A T S S+ 0 0 41 1,-0.2 16,-1.7 15,-0.1 2,-0.3 0.489 76.9 42.7 -86.7 -5.3 19.5 16.5 13.8 10 42 A I E + B 0 24A 0 14,-0.2 -5,-2.0 47,-0.0 2,-0.3 -0.889 67.8 162.7-144.6 112.0 18.4 17.2 17.4 11 43 A S E -AB 4 23A 20 12,-2.5 12,-2.9 -2,-0.3 2,-0.4 -0.926 20.7-156.5-130.5 154.8 18.1 14.5 20.1 12 44 A I E -AB 3 22A 0 -9,-3.4 -9,-2.0 -2,-0.3 2,-0.3 -0.994 11.8-172.0-133.7 126.3 17.9 14.5 23.8 13 45 A S E -AB 2 21A 36 8,-3.0 8,-3.6 -2,-0.4 2,-0.5 -0.898 23.4-117.8-119.7 150.3 18.8 11.5 26.0 14 47 A Q E + B 0 20A 75 -13,-1.6 6,-0.3 -2,-0.3 3,-0.1 -0.749 26.5 174.0 -94.7 121.9 18.4 11.0 29.7 15 48 A L S S- 0 0 59 4,-2.7 2,-0.3 -2,-0.5 5,-0.2 0.854 75.5 -24.8 -85.8 -43.0 21.4 10.5 32.0 16 49 A N S S- 0 0 33 3,-2.3 3,-0.4 1,-0.0 -1,-0.3 -0.911 91.1 -60.4-156.0-179.7 19.4 10.5 35.2 17 50 A K S S+ 0 0 138 -2,-0.3 -1,-0.0 1,-0.2 -2,-0.0 0.849 132.7 11.7 -36.0 -59.6 16.1 11.8 36.5 18 51 A N S S+ 0 0 28 19,-0.1 20,-2.6 1,-0.1 2,-0.6 0.449 114.0 85.2-105.1 -0.2 16.8 15.5 36.0 19 52 A V E + C 0 37A 0 -3,-0.4 -4,-2.7 18,-0.2 -3,-2.3 -0.901 49.1 164.8-110.1 119.0 19.9 15.3 33.8 20 53 A W E -BC 14 36A 10 16,-1.9 16,-2.2 -2,-0.6 2,-0.5 -0.876 29.0-134.3-124.3 159.3 19.6 14.8 30.0 21 54 A V E -BC 13 35A 9 -8,-3.6 -8,-3.0 -2,-0.3 2,-0.3 -0.954 17.2-155.8-114.7 130.6 22.1 15.3 27.3 22 55 A H E -BC 12 34A 0 12,-2.7 12,-1.7 -2,-0.5 2,-0.4 -0.836 9.6-169.2-105.8 147.9 21.1 17.2 24.1 23 56 A T E -BC 11 33A 23 -12,-2.9 -12,-2.5 -2,-0.3 2,-0.4 -0.989 6.9-177.8-141.0 130.0 22.8 16.7 20.8 24 57 A E E -BC 10 32A 0 8,-1.9 8,-1.7 -2,-0.4 2,-0.5 -0.974 22.3-131.0-128.1 142.9 22.7 18.6 17.5 25 58 A L E + C 0 31A 67 -16,-1.7 2,-0.2 -2,-0.4 -16,-0.0 -0.808 47.6 122.9 -96.6 125.3 24.4 17.9 14.2 26 59 A G E C 0 30A 13 4,-2.1 4,-3.9 -2,-0.5 55,-0.0 -0.829 360.0 360.0-156.7-166.6 26.2 20.7 12.4 27 60 A S 0 0 144 -2,-0.2 53,-0.1 2,-0.2 -2,-0.0 -0.607 360.0 360.0-106.9 360.0 29.5 22.1 10.9 28 ! 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 29 66 A A 0 0 108 0, 0.0 -2,-0.2 0, 0.0 -4,-0.1 0.000 360.0 360.0 360.0 122.2 27.8 16.9 10.1 30 67 A V E -C 26 0A 68 -4,-3.9 -4,-2.1 -6,-0.0 2,-0.3 -0.868 360.0-126.9-106.1 132.9 29.4 16.7 13.5 31 68 A P E -C 25 0A 52 0, 0.0 2,-0.4 0, 0.0 -6,-0.2 -0.561 24.7-172.7 -78.3 134.7 27.4 15.9 16.7 32 69 A S E -C 24 0A 2 -8,-1.7 -8,-1.9 -2,-0.3 169,-0.2 -0.998 8.7-153.0-128.7 128.6 27.9 18.4 19.6 33 70 A N E +C 23 0A 11 167,-2.4 2,-0.3 -2,-0.4 -10,-0.2 -0.577 18.7 165.1-101.9 166.6 26.4 17.7 23.1 34 71 A G E -C 22 0A 0 -12,-1.7 -12,-2.7 -2,-0.2 2,-0.3 -0.904 35.1 -99.4-160.6 174.0 25.3 19.9 26.0 35 72 A L E -CD 21 46A 0 11,-1.0 11,-2.3 -2,-0.3 2,-0.4 -0.711 16.9-159.3-107.2 160.0 23.2 19.3 29.1 36 73 A V E -CD 20 45A 0 -16,-2.2 -16,-1.9 -2,-0.3 2,-0.6 -0.934 13.9-163.0-136.8 107.6 19.5 19.9 29.8 37 74 A L E -CD 19 44A 0 7,-3.3 7,-2.1 -2,-0.4 2,-0.8 -0.842 8.5-148.8-100.1 122.9 18.8 20.1 33.6 38 75 A N E + D 0 43A 27 -20,-2.6 2,-0.3 -2,-0.6 5,-0.2 -0.794 27.9 174.8 -90.9 113.7 15.2 19.8 34.7 39 76 A T E > - D 0 42A 2 3,-1.8 3,-1.1 -2,-0.8 88,-0.1 -0.751 46.4-114.6-117.4 165.7 14.7 21.9 37.8 40 77 A S T 3 S+ 0 0 82 86,-0.3 87,-0.1 1,-0.3 3,-0.1 0.802 118.6 46.1 -65.9 -27.3 11.7 22.8 40.0 41 78 A K T 3 S- 0 0 161 1,-0.3 -1,-0.3 85,-0.3 2,-0.2 -0.222 127.6 -65.4-111.4 45.5 12.3 26.4 39.0 42 79 A G E < -D 39 0A 9 -3,-1.1 -3,-1.8 24,-0.1 2,-0.4 -0.477 67.1 -54.7 107.6-179.8 12.7 26.0 35.2 43 80 A L E -De 38 70A 0 26,-2.8 28,-2.4 -5,-0.2 29,-1.1 -0.832 39.8-162.6-104.2 139.6 15.2 24.4 32.7 44 81 A V E -De 37 72A 0 -7,-2.1 -7,-3.3 -2,-0.4 2,-0.3 -0.981 8.3-160.4-124.6 123.2 18.9 25.1 32.7 45 82 A L E -De 36 73A 2 27,-2.5 29,-2.1 -2,-0.5 2,-0.6 -0.725 14.6-146.2-103.3 151.0 21.0 24.2 29.7 46 83 A V E S-De 35 74A 0 -11,-2.3 -11,-1.0 -2,-0.3 29,-0.2 -0.977 78.2 -8.6-112.1 113.7 24.7 23.8 29.4 47 84 A D - 0 0 5 27,-2.6 -1,-0.3 -2,-0.6 36,-0.1 0.513 66.6-133.3 73.3 138.8 25.6 25.0 25.9 48 85 A S - 0 0 1 34,-2.5 2,-0.2 1,-0.2 35,-0.1 0.356 39.5 -87.5 -93.9-129.7 23.3 26.1 23.0 49 86 A S - 0 0 0 2,-0.2 36,-0.5 31,-0.1 35,-0.3 -0.787 40.6 -78.5-140.8-177.7 23.8 24.8 19.5 50 87 A W S S- 0 0 38 -2,-0.2 2,-0.2 31,-0.2 32,-0.1 0.801 107.0 -1.4 -54.0 -37.4 25.7 25.6 16.2 51 88 A D S > S- 0 0 67 30,-0.1 4,-1.8 34,-0.1 -2,-0.2 -0.843 78.6 -95.1-144.7-179.0 23.2 28.3 15.1 52 89 A D H > S+ 0 0 50 -2,-0.2 4,-3.1 32,-0.2 5,-0.2 0.803 117.1 59.6 -73.6 -29.4 20.0 30.1 16.2 53 90 A K H > S+ 0 0 169 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.968 113.6 35.7 -62.3 -53.5 17.8 27.8 14.1 54 91 A L H > S+ 0 0 19 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.840 117.8 53.5 -69.1 -35.4 18.9 24.7 15.9 55 92 A T H X S+ 0 0 1 -4,-1.8 4,-2.7 2,-0.2 5,-0.2 0.954 110.1 46.5 -65.3 -48.5 19.2 26.5 19.2 56 93 A K H X S+ 0 0 97 -4,-3.1 4,-3.5 1,-0.2 5,-0.2 0.966 115.3 46.5 -56.2 -54.9 15.6 27.8 18.9 57 94 A E H X S+ 0 0 59 -4,-2.3 4,-2.9 -5,-0.2 -1,-0.2 0.870 110.7 52.0 -53.6 -45.1 14.4 24.4 17.9 58 95 A L H X S+ 0 0 1 -4,-2.8 4,-2.8 2,-0.2 -1,-0.2 0.939 114.8 43.8 -57.5 -48.9 16.3 22.7 20.8 59 96 A I H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 5,-0.3 0.929 112.6 50.6 -62.1 -49.0 14.7 25.2 23.2 60 97 A E H X S+ 0 0 92 -4,-3.5 4,-1.9 -5,-0.2 -2,-0.2 0.936 114.6 46.6 -53.0 -48.9 11.2 24.8 21.7 61 98 A M H X S+ 0 0 33 -4,-2.9 4,-2.2 -5,-0.2 3,-0.3 0.972 112.7 46.1 -56.0 -63.9 11.6 21.1 22.0 62 99 A V H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 5,-0.2 0.839 114.0 48.7 -51.0 -42.1 12.9 21.0 25.6 63 100 A E H X>S+ 0 0 37 -4,-2.6 4,-1.8 2,-0.2 5,-0.8 0.854 109.3 51.6 -71.4 -35.9 10.3 23.4 26.8 64 102 A K H <5S+ 0 0 165 -4,-1.9 -2,-0.2 -3,-0.3 -1,-0.2 0.895 113.0 46.8 -65.9 -40.5 7.4 21.6 25.2 65 103 A K H <5S+ 0 0 92 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.902 124.3 29.0 -68.9 -45.6 8.5 18.4 26.8 66 104 A F H <5S- 0 0 29 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.573 97.5-132.3 -93.4 -10.0 9.1 19.6 30.3 67 105 A Q T <5S+ 0 0 157 -4,-1.8 2,-0.3 1,-0.2 -3,-0.2 0.931 70.4 110.0 57.5 47.4 6.4 22.4 30.1 68 106 A K S >>S- 0 0 31 -2,-1.1 3,-2.9 1,-0.1 4,-2.5 -0.895 77.8-109.8-115.7 149.1 32.7 28.5 19.5 80 119 A A H 3>5S+ 0 0 29 -2,-0.4 4,-1.3 1,-0.3 5,-0.1 0.756 114.9 62.0 -43.9 -37.5 29.6 28.3 17.3 81 120 A D H 345S+ 0 0 9 2,-0.2 -1,-0.3 1,-0.1 -31,-0.2 0.516 118.9 25.1 -72.9 -3.3 28.7 24.9 18.8 82 121 A C H <45S+ 0 0 3 -3,-2.9 -34,-2.5 -32,-0.1 -2,-0.2 0.652 138.7 23.0-122.5 -44.9 28.3 26.3 22.3 83 122 A I H ><5S+ 0 0 0 -4,-2.5 3,-1.7 -6,-0.2 -3,-0.2 0.286 90.2 106.5-108.3 6.0 27.5 30.0 21.9 84 123 A G T 3<> S+ 0 0 0 -36,-0.5 4,-1.6 -3,-0.2 3,-0.5 0.055 74.1 119.9-101.9 28.6 22.5 30.3 19.5 86 125 A I H <> + 0 0 5 -3,-1.7 4,-1.5 1,-0.2 -1,-0.2 0.898 68.6 57.1 -58.7 -45.9 23.3 33.4 21.6 87 126 A K H 3> S+ 0 0 105 -3,-0.3 4,-0.6 1,-0.2 -1,-0.2 0.839 107.9 51.1 -55.9 -33.3 21.0 35.8 19.7 88 127 A T H X> S+ 0 0 2 -3,-0.5 3,-1.1 1,-0.2 4,-0.9 0.925 104.0 54.9 -69.2 -48.6 18.1 33.4 20.5 89 128 A L H 3<>S+ 0 0 0 -4,-1.6 5,-3.2 1,-0.3 -1,-0.2 0.785 109.5 49.3 -55.5 -32.7 18.8 33.1 24.2 90 129 A K H 3<5S+ 0 0 102 -4,-1.5 -1,-0.3 3,-0.2 -2,-0.2 0.609 107.9 50.5 -86.6 -12.6 18.6 36.9 24.5 91 130 A E H <<5S+ 0 0 112 -3,-1.1 -2,-0.2 -4,-0.6 -1,-0.2 0.507 113.0 48.9 -97.0 -6.7 15.3 37.3 22.6 92 131 A R T <5S- 0 0 72 -4,-0.9 -2,-0.2 2,-0.1 -1,-0.1 0.214 118.5-110.5-112.2 10.5 13.7 34.7 24.8 93 133 A G T 5 + 0 0 47 1,-0.2 2,-0.4 -5,-0.1 -3,-0.2 0.731 64.2 154.8 68.0 23.4 14.9 36.2 28.0 94 134 A I < - 0 0 7 -5,-3.2 2,-0.7 -6,-0.2 -1,-0.2 -0.714 43.5-128.3 -88.9 130.3 17.4 33.4 28.6 95 135 A K E -f 72 0A 92 -24,-2.6 -22,-2.4 -2,-0.4 2,-1.0 -0.683 18.3-159.2 -81.8 114.3 20.4 34.2 30.8 96 136 A A E -f 73 0A 5 -2,-0.7 19,-4.0 -24,-0.2 20,-0.4 -0.744 10.3-165.5 -99.2 90.4 23.6 33.2 29.1 97 137 A H E +f 74 0A 15 -24,-1.8 -22,-2.2 -2,-1.0 2,-0.3 -0.335 20.6 147.8 -70.9 153.6 26.3 32.9 31.8 98 138 A S - 0 0 0 -24,-0.2 20,-2.2 16,-0.1 19,-0.7 -0.942 50.6 -84.3-173.6 165.3 30.0 32.7 30.8 99 139 A T B > -g 118 0B 13 -24,-0.3 4,-2.1 -2,-0.3 17,-0.2 -0.380 45.4-108.9 -75.3 163.7 33.4 33.7 32.1 100 140 A A H > S+ 0 0 64 18,-0.6 4,-2.2 16,-0.2 5,-0.2 0.910 121.7 53.3 -59.5 -39.6 34.4 37.3 31.4 101 141 A L H > S+ 0 0 36 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.907 104.9 51.2 -61.6 -47.3 36.9 35.9 28.9 102 142 A T H > S+ 0 0 0 1,-0.2 4,-1.5 41,-0.2 -1,-0.2 0.927 110.7 52.7 -56.8 -42.8 34.4 33.8 27.0 103 143 A A H X S+ 0 0 4 -4,-2.1 4,-1.9 1,-0.2 3,-0.2 0.920 109.2 45.5 -59.7 -48.0 32.4 37.0 26.7 104 144 A E H X S+ 0 0 121 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.818 115.6 47.7 -68.2 -28.5 35.2 39.1 25.3 105 145 A L H X S+ 0 0 25 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.682 107.0 57.0 -82.7 -21.0 36.1 36.3 22.8 106 146 A A H <>S+ 0 0 0 -4,-1.5 5,-3.1 -3,-0.2 -2,-0.2 0.905 108.3 46.8 -73.7 -42.6 32.5 35.9 21.8 107 147 A K H ><5S+ 0 0 141 -4,-1.9 3,-1.3 1,-0.2 -2,-0.2 0.882 109.7 55.6 -63.4 -38.7 32.4 39.6 20.9 108 148 A K H 3<5S+ 0 0 158 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.858 107.0 48.6 -62.6 -37.8 35.7 39.0 19.0 109 149 A N T 3<5S- 0 0 81 -4,-1.5 -1,-0.3 2,-0.1 -2,-0.2 0.335 124.0-102.6 -86.5 7.7 34.2 36.2 16.9 110 150 A G T < 5S+ 0 0 67 -3,-1.3 2,-0.3 1,-0.3 -3,-0.2 0.700 78.0 133.2 82.0 19.4 31.1 38.3 16.1 111 167 A Y < - 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