==== 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 16-DEC-04 2BFZ . 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) . 18579.0 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 . 35 8.1 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 . 2 0.5 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 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 21.4 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 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 0 119 0, 0.0 13,-2.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 119.7 14.8 7.1 26.6 2 34 A V E -A 13 0A 86 11,-0.2 2,-0.4 9,-0.0 11,-0.2 -0.996 360.0-168.5-134.3 129.2 15.7 9.2 23.5 3 35 A I E -A 12 0A 56 9,-2.5 9,-2.2 -2,-0.4 2,-0.3 -0.961 12.1-177.3-119.3 134.4 13.6 11.8 21.8 4 36 A K E -A 11 0A 113 -2,-0.4 7,-0.2 7,-0.2 2,-0.2 -0.858 27.1-111.8-128.1 164.0 14.4 13.2 18.3 5 37 A N > - 0 0 7 5,-1.9 3,-0.9 -2,-0.3 5,-0.2 -0.481 43.7-100.8 -86.3 162.6 13.1 15.8 15.9 6 38 A E T 3 S+ 0 0 173 1,-0.2 -1,-0.1 -2,-0.2 -2,-0.0 0.823 120.8 52.3 -52.7 -36.4 11.7 14.6 12.6 7 39 A T T 3 S- 0 0 100 1,-0.1 -1,-0.2 3,-0.0 -3,-0.0 0.728 102.8-127.1 -75.9 -25.5 14.9 15.4 10.7 8 40 A G S < S+ 0 0 32 -3,-0.9 -2,-0.1 2,-0.2 3,-0.1 0.415 80.8 110.3 91.6 -1.6 17.3 13.5 12.9 9 41 A T S S+ 0 0 44 1,-0.2 16,-2.2 15,-0.1 2,-0.3 0.436 76.3 45.5 -85.1 -1.3 19.6 16.5 13.5 10 42 A I E + B 0 24A 0 14,-0.2 -5,-1.9 -5,-0.2 2,-0.3 -0.959 62.3 166.5-146.5 125.4 18.6 16.9 17.2 11 43 A S E -AB 4 23A 17 12,-2.6 12,-3.0 -2,-0.3 2,-0.4 -0.969 17.0-160.9-137.9 154.1 18.2 14.3 19.9 12 44 A I E -AB 3 22A 3 -9,-2.2 -9,-2.5 -2,-0.3 2,-0.4 -0.992 14.9-176.7-135.4 120.6 17.8 14.4 23.7 13 45 A S E -AB 2 21A 35 8,-2.6 8,-3.4 -2,-0.4 2,-0.3 -0.967 26.2-113.3-126.2 141.9 18.6 11.4 25.8 14 47 A Q E + B 0 20A 73 -13,-2.0 6,-0.3 -2,-0.4 3,-0.1 -0.493 22.9 179.9 -75.6 131.2 18.2 10.8 29.6 15 48 A L E S- 0 0 57 4,-3.5 2,-0.3 1,-0.5 5,-0.2 0.789 74.3 -41.4 -91.3 -38.9 21.3 10.2 31.7 16 49 A N E > S- B 0 19A 50 3,-1.8 3,-1.3 1,-0.0 -1,-0.5 -0.943 92.4 -41.1-172.6 179.2 19.2 9.8 34.8 17 50 A K T 3 S+ 0 0 138 -2,-0.3 -1,-0.0 1,-0.3 -3,-0.0 0.703 132.4 6.7 -20.8 -69.9 16.2 11.4 36.5 18 51 A N T 3 S+ 0 0 47 18,-0.1 19,-2.8 -4,-0.0 2,-0.5 0.379 113.5 84.2-107.6 6.9 16.8 15.1 35.9 19 52 A V E < +BC 16 36A 0 -3,-1.3 -4,-3.5 17,-0.2 -3,-1.8 -0.939 48.3 170.2-116.7 123.3 19.8 15.0 33.6 20 53 A W E -BC 14 35A 10 15,-2.3 15,-2.8 -2,-0.5 2,-0.5 -0.912 26.6-133.5-125.8 154.7 19.6 14.6 29.8 21 54 A V E -BC 13 34A 8 -8,-3.4 -8,-2.6 -2,-0.3 2,-0.4 -0.923 17.9-156.1-109.2 128.1 22.2 15.0 27.1 22 55 A H E -BC 12 33A 0 11,-2.0 11,-1.2 -2,-0.5 2,-0.4 -0.856 9.5-170.9-105.6 142.4 21.2 17.0 24.0 23 56 A T E -BC 11 32A 28 -12,-3.0 -12,-2.6 -2,-0.4 2,-0.4 -0.997 4.8-175.3-135.1 130.9 23.0 16.4 20.7 24 57 A E E -BC 10 31A 0 7,-1.7 7,-1.5 -2,-0.4 2,-0.5 -0.959 20.9-131.6-124.9 143.8 22.7 18.4 17.4 25 58 A L E C 0 30A 64 -16,-2.2 -16,-0.0 -2,-0.4 -2,-0.0 -0.806 360.0 360.0 -97.7 131.2 24.3 17.7 14.1 26 59 A G 0 0 49 3,-3.0 3,-3.4 -2,-0.5 54,-0.0 -0.994 360.0 360.0-134.7 360.0 26.2 20.4 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 0 120 0, 0.0 -3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 93.9 27.6 16.2 9.8 29 67 A V - 0 0 69 -3,-3.4 -3,-3.0 171,-0.0 2,-0.2 -0.882 360.0-140.3-105.2 122.8 29.3 16.8 13.1 30 68 A P E -C 25 0A 49 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.508 16.2-166.2 -79.2 147.6 27.5 16.0 16.4 31 69 A S E -C 24 0A 2 -7,-1.5 -7,-1.7 -2,-0.2 169,-0.2 -1.000 7.7-143.3-137.3 134.4 27.8 18.3 19.4 32 70 A N E +C 23 0A 14 167,-3.6 2,-0.3 -2,-0.4 -9,-0.2 -0.577 25.5 152.5 -99.0 162.8 26.8 17.6 23.0 33 71 A G E -C 22 0A 1 -11,-1.2 -11,-2.0 -2,-0.2 2,-0.3 -0.917 36.4-104.6-166.7 175.7 25.3 19.7 25.8 34 72 A L E -CD 21 45A 0 11,-1.2 11,-2.4 -2,-0.3 2,-0.5 -0.893 12.9-158.1-120.6 152.3 23.2 19.1 28.9 35 73 A V E -CD 20 44A 0 -15,-2.8 -15,-2.3 -2,-0.3 2,-0.6 -0.990 14.4-162.2-124.8 116.4 19.5 19.7 29.7 36 74 A L E -CD 19 43A 0 7,-3.8 7,-2.2 -2,-0.5 2,-0.8 -0.899 7.4-151.1-106.6 123.3 18.8 19.9 33.4 37 75 A N E + D 0 42A 27 -19,-2.8 2,-0.2 -2,-0.6 5,-0.2 -0.814 28.0 171.0 -93.5 108.6 15.2 19.5 34.5 38 76 A T E > - D 0 41A 7 3,-1.6 3,-1.4 -2,-0.8 88,-0.2 -0.734 49.6-106.6-115.9 165.7 14.7 21.5 37.7 39 77 A S T 3 S+ 0 0 91 86,-0.3 87,-0.1 1,-0.3 3,-0.1 0.539 119.9 44.3 -66.6 -2.6 11.7 22.4 39.9 40 78 A K T 3 S- 0 0 155 1,-0.5 -1,-0.3 85,-0.2 2,-0.2 -0.006 124.7 -57.8-133.5 34.6 12.2 25.9 38.5 41 79 A G E < -D 38 0A 7 -3,-1.4 -3,-1.6 84,-0.1 -1,-0.5 -0.513 67.9 -58.7 117.2 172.0 12.7 25.6 34.8 42 80 A L E -De 37 69A 0 26,-3.0 28,-2.0 -5,-0.2 29,-1.0 -0.775 41.5-162.4 -96.8 136.9 15.1 24.0 32.3 43 81 A V E -De 36 71A 0 -7,-2.2 -7,-3.8 -2,-0.4 2,-0.3 -0.966 8.3-160.6-118.2 133.2 18.9 24.8 32.5 44 82 A L E -De 35 72A 2 27,-2.4 29,-2.0 -2,-0.4 2,-0.6 -0.833 16.5-143.9-114.4 153.0 21.1 24.0 29.5 45 83 A V E S-De 34 73A 0 -11,-2.4 -11,-1.2 -2,-0.3 29,-0.2 -0.964 78.8 -14.0-114.5 107.7 24.8 23.6 29.2 46 84 A D - 0 0 4 27,-2.8 -1,-0.3 -2,-0.6 36,-0.2 0.407 69.6-126.1 75.7 148.4 25.7 25.0 25.8 47 85 A S - 0 0 1 34,-2.6 2,-0.2 1,-0.2 35,-0.1 0.178 38.0 -82.6 -98.9-139.8 23.4 25.9 23.0 48 86 A S - 0 0 0 2,-0.3 36,-0.4 -25,-0.1 35,-0.4 -0.709 43.8 -80.8-127.5-179.3 23.7 24.7 19.4 49 87 A W S S- 0 0 62 -2,-0.2 2,-0.2 31,-0.2 32,-0.1 0.824 103.7 -10.7 -48.3 -43.5 25.6 25.4 16.1 50 88 A D S > S- 0 0 72 30,-0.1 4,-1.8 34,-0.1 -2,-0.3 -0.784 79.7 -83.4-145.2-171.0 23.3 28.3 15.1 51 89 A D H > S+ 0 0 56 32,-0.3 4,-2.4 -2,-0.2 5,-0.2 0.837 119.6 52.1 -72.6 -34.3 20.0 30.1 15.9 52 90 A K H > S+ 0 0 157 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.950 114.9 40.8 -68.1 -49.0 17.7 27.7 13.9 53 91 A L H > S+ 0 0 16 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.901 116.8 50.9 -65.3 -39.8 19.0 24.6 15.6 54 92 A T H X S+ 0 0 1 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.893 111.2 46.2 -64.4 -43.1 19.1 26.4 19.0 55 93 A K H X S+ 0 0 94 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.929 114.2 50.0 -64.7 -43.9 15.5 27.6 18.8 56 94 A E H X S+ 0 0 41 -4,-2.1 4,-1.8 -5,-0.2 -2,-0.2 0.868 110.8 48.3 -61.5 -41.3 14.5 24.2 17.7 57 95 A L H X S+ 0 0 1 -4,-2.4 4,-2.1 2,-0.2 5,-0.3 0.955 112.6 48.8 -64.2 -50.2 16.3 22.5 20.6 58 96 A I H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 5,-0.3 0.920 109.5 53.3 -54.8 -46.8 14.7 25.0 23.0 59 97 A E H X S+ 0 0 98 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.883 108.7 49.4 -57.9 -41.6 11.3 24.3 21.5 60 98 A M H X S+ 0 0 29 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.951 113.2 43.6 -64.4 -51.0 11.6 20.6 22.0 61 99 A V H X S+ 0 0 2 -4,-2.1 4,-2.2 1,-0.2 6,-0.3 0.826 113.8 50.9 -66.8 -32.9 12.7 20.6 25.6 62 100 A E H X>S+ 0 0 42 -4,-2.2 4,-1.3 -5,-0.3 5,-0.7 0.883 112.6 47.4 -71.3 -37.1 10.1 23.2 26.6 63 102 A K H <5S+ 0 0 159 -4,-1.8 -2,-0.2 -5,-0.3 -1,-0.2 0.933 115.3 45.0 -67.8 -46.5 7.4 21.2 24.9 64 103 A K H <5S+ 0 0 97 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.886 125.1 30.1 -66.4 -42.9 8.5 18.0 26.5 65 104 A F H <5S- 0 0 29 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.533 97.5-133.7 -95.5 -6.2 9.0 19.3 30.1 66 105 A Q T <5S+ 0 0 159 -4,-1.3 2,-0.3 1,-0.2 -3,-0.2 0.908 70.3 106.0 52.7 46.8 6.3 22.0 29.8 67 106 A K S > S- 0 0 31 -2,-1.3 4,-2.9 1,-0.1 3,-2.0 -0.899 77.9-108.5-125.2 154.1 32.8 28.5 19.4 79 119 A A H 3> S+ 0 0 30 -2,-0.3 4,-1.6 1,-0.3 5,-0.1 0.817 115.3 59.7 -51.5 -40.2 29.8 28.0 17.2 80 120 A D H 34 S+ 0 0 8 1,-0.2 -1,-0.3 2,-0.2 -31,-0.2 0.585 120.1 28.2 -69.1 -7.1 28.9 24.6 18.7 81 121 A C H <4 S+ 0 0 3 -3,-2.0 -34,-2.6 -32,-0.1 -2,-0.2 0.719 136.6 22.3-117.8 -43.8 28.5 26.2 22.1 82 122 A I H >< S+ 0 0 0 -4,-2.9 3,-1.5 -36,-0.2 -3,-0.2 0.210 84.7 116.4-113.2 13.2 27.5 29.8 21.6 83 123 A G T 3< S+ 0 0 6 -4,-1.6 -32,-0.3 -5,-0.4 3,-0.2 0.748 81.4 40.1 -54.6 -30.5 26.0 29.5 18.1 84 124 A G T 3> S+ 0 0 0 -36,-0.4 4,-1.9 -34,-0.2 -1,-0.3 -0.136 70.2 125.6-114.7 41.0 22.5 30.5 19.2 85 125 A I H <> S+ 0 0 3 -3,-1.5 4,-2.1 1,-0.2 -1,-0.2 0.814 75.1 57.0 -66.6 -28.6 23.2 33.3 21.7 86 126 A K H > S+ 0 0 104 -3,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.916 106.1 50.0 -67.4 -41.6 20.9 35.6 19.7 87 127 A T H > S+ 0 0 6 1,-0.2 4,-0.7 2,-0.2 -2,-0.2 0.929 110.4 50.5 -60.4 -46.3 18.1 33.1 20.2 88 128 A L H ><>S+ 0 0 1 -4,-1.9 5,-2.8 1,-0.2 3,-0.6 0.888 108.6 51.1 -60.7 -42.3 18.8 32.9 23.9 89 129 A K H ><5S+ 0 0 101 -4,-2.1 3,-1.0 1,-0.2 -1,-0.2 0.855 107.9 50.2 -69.0 -33.8 18.7 36.6 24.4 90 130 A E H 3<5S+ 0 0 132 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.597 109.1 52.8 -81.5 -7.5 15.4 37.3 22.7 91 131 A R T <<5S- 0 0 85 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.2 0.233 118.2-111.4-105.7 10.3 13.7 34.6 24.7 92 133 A G T < 5 + 0 0 44 -3,-1.0 2,-0.5 1,-0.2 -3,-0.2 0.754 65.1 153.8 67.4 24.3 14.9 36.1 27.9 93 134 A I < - 0 0 8 -5,-2.8 2,-0.5 -6,-0.2 -1,-0.2 -0.736 45.1-125.3 -89.2 129.9 17.3 33.2 28.6 94 135 A K E -f 71 0A 98 -24,-2.5 -22,-2.5 -2,-0.5 2,-1.0 -0.633 17.7-155.5 -78.8 120.8 20.3 34.0 30.7 95 136 A A E -f 72 0A 5 -2,-0.5 19,-2.9 -24,-0.2 20,-0.4 -0.775 11.7-159.7-100.6 92.5 23.6 33.1 29.0 96 137 A H E +f 73 0A 16 -24,-2.4 -22,-2.7 -2,-1.0 2,-0.3 -0.448 25.2 145.8 -71.5 140.0 26.2 32.5 31.7 97 138 A S - 0 0 0 -24,-0.2 20,-2.1 -2,-0.2 19,-0.5 -0.968 49.6 -94.2-165.8 161.3 29.8 32.7 30.7 98 139 A T B > -g 117 0B 13 -24,-0.3 4,-1.8 -2,-0.3 17,-0.2 -0.342 43.9-108.1 -74.6 164.8 33.2 33.8 32.1 99 140 A A H > S+ 0 0 58 18,-0.6 4,-2.0 16,-0.3 5,-0.2 0.895 120.9 54.6 -62.5 -39.5 34.3 37.4 31.2 100 141 A L H > S+ 0 0 39 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.943 106.6 49.2 -59.3 -50.0 36.9 35.9 28.9 101 142 A T H > S+ 0 0 0 1,-0.2 4,-1.7 41,-0.2 -1,-0.2 0.891 108.9 55.9 -57.6 -38.6 34.3 33.9 26.9 102 143 A A H X S+ 0 0 5 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.908 110.1 42.1 -62.8 -43.2 32.2 37.0 26.7 103 144 A E H X S+ 0 0 110 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.848 113.1 53.0 -74.0 -32.4 34.9 39.1 25.0 104 145 A L H X S+ 0 0 28 -4,-2.2 4,-1.1 2,-0.2 -1,-0.2 0.801 107.1 54.0 -70.0 -29.1 36.0 36.3 22.7 105 146 A A H <>S+ 0 0 0 -4,-1.7 5,-2.8 -5,-0.2 3,-0.4 0.926 109.6 45.6 -69.6 -46.1 32.3 36.0 21.6 106 147 A K H ><5S+ 0 0 141 -4,-1.7 3,-1.2 1,-0.2 -2,-0.2 0.843 109.3 57.6 -63.6 -33.6 32.1 39.6 20.7 107 148 A K H 3<5S+ 0 0 164 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.813 107.3 47.8 -65.7 -32.2 35.5 39.1 19.0 108 149 A N T 3<5S- 0 0 87 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.254 124.5-101.7 -92.6 9.4 33.9 36.4 16.8 109 150 A G T < 5S+ 0 0 67 -3,-1.2 2,-0.3 1,-0.3 -3,-0.2 0.799 79.6 131.8 76.6 27.7 30.9 38.5 15.9 110 167 A Y < - 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