==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-JAN-00 1DXK . COMPND 2 MOLECULE: CLASS B BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR L.CHANTALAT,E.DUEE,O.DIDEBERG . 221 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9922.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 149 67.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 8.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 43 19.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 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 . 18 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 19.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 1 0 1 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 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 0 0 PARALLEL BRIDGES PER LADDER . 1 0 3 0 1 2 1 0 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 1 1 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 7 A T 0 0 122 0, 0.0 13,-2.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -52.1 -0.5 26.2 64.1 2 8 A V E +A 13 0A 65 11,-0.3 2,-0.4 9,-0.0 11,-0.2 -0.838 360.0 177.3-102.8 134.5 0.6 29.7 63.0 3 9 A I E -A 12 0A 51 9,-3.0 9,-2.1 -2,-0.4 2,-0.1 -0.940 5.8-170.2-140.0 114.6 3.2 31.8 64.9 4 10 A K E -A 11 0A 121 -2,-0.4 2,-0.2 7,-0.2 7,-0.2 -0.267 13.3-128.6 -94.1 179.1 4.5 35.2 63.8 5 11 A N > - 0 0 28 5,-0.9 3,-1.0 -2,-0.1 -1,-0.1 -0.694 40.5 -71.4-125.5 175.7 7.4 37.4 65.1 6 12 A E T 3 S+ 0 0 185 1,-0.3 -2,-0.1 -2,-0.2 -1,-0.0 0.820 130.8 24.1 -26.7 -90.6 8.0 40.9 66.3 7 13 A T T 3 S- 0 0 95 1,-0.1 -1,-0.3 -3,-0.1 -3,-0.0 0.595 106.0-114.0 -60.6 -16.5 7.7 42.7 62.9 8 14 A G S < S+ 0 0 37 -3,-1.0 -2,-0.1 2,-0.2 -1,-0.1 0.440 91.5 111.4 90.9 -8.3 5.4 39.8 60.9 9 15 A T S S+ 0 0 39 1,-0.1 16,-1.8 15,-0.1 2,-0.4 0.746 72.8 47.2 -65.0 -27.4 8.4 39.2 58.7 10 16 A I E + B 0 24A 0 14,-0.2 -5,-0.9 50,-0.0 2,-0.3 -0.977 67.2 163.3-121.8 131.7 8.9 35.8 60.2 11 17 A S E -AB 4 23A 23 12,-2.0 12,-2.9 -2,-0.4 2,-0.4 -0.991 20.1-156.3-144.0 148.5 6.1 33.2 60.7 12 18 A I E -AB 3 22A 0 -9,-2.1 -9,-3.0 -2,-0.3 2,-0.4 -0.992 7.8-167.7-128.4 134.3 6.0 29.5 61.4 13 19 A S E -AB 2 21A 43 8,-2.6 8,-3.2 -2,-0.4 2,-0.3 -0.990 22.2-124.2-123.9 128.9 3.0 27.3 60.6 14 20 A Q E + B 0 20A 69 -13,-2.4 6,-0.3 -2,-0.4 3,-0.1 -0.540 27.9 173.4 -78.7 130.4 2.7 23.7 61.8 15 21 A L E S- 0 0 56 4,-2.8 2,-0.3 1,-0.4 5,-0.2 0.771 70.5 -28.5 -95.2 -43.7 2.2 20.9 59.3 16 22 A N E > S- B 0 19A 29 3,-2.6 3,-1.0 -15,-0.1 -1,-0.4 -0.907 84.3 -55.9-156.9-173.9 2.5 18.3 62.0 17 23 A K T 3 S+ 0 0 154 -2,-0.3 -1,-0.1 1,-0.3 -3,-0.0 0.874 131.9 10.2 -35.9 -57.8 3.8 17.1 65.3 18 24 A N T 3 S+ 0 0 44 22,-0.0 23,-2.3 1,-0.0 2,-0.4 0.154 115.9 80.2-118.0 20.2 7.4 17.6 64.4 19 25 A V E < +BC 16 40A 0 -3,-1.0 -4,-2.8 21,-0.2 -3,-2.6 -0.985 46.4 168.7-135.8 128.0 7.2 19.6 61.1 20 26 A W E -BC 14 39A 16 19,-2.2 19,-2.9 -2,-0.4 2,-0.4 -0.936 28.0-130.4-133.1 152.5 6.6 23.3 60.6 21 27 A V E -BC 13 38A 5 -8,-3.2 -8,-2.6 -2,-0.3 2,-0.4 -0.869 19.6-153.7-102.9 133.7 6.9 25.6 57.6 22 28 A H E -BC 12 37A 1 15,-1.9 15,-2.0 -2,-0.4 2,-0.4 -0.924 11.9-173.2-110.0 137.2 8.8 28.9 58.1 23 29 A T E -BC 11 36A 36 -12,-2.9 -12,-2.0 -2,-0.4 2,-0.4 -0.997 3.7-176.0-133.5 131.1 8.1 31.9 55.9 24 30 A E E -BC 10 35A 0 11,-1.6 11,-2.4 -2,-0.4 2,-0.3 -0.969 20.9-131.7-126.9 142.8 9.9 35.2 55.7 25 31 A L E - C 0 34A 64 -16,-1.8 8,-0.2 -2,-0.4 2,-0.0 -0.728 21.0-156.2 -94.9 141.8 9.1 38.3 53.8 26 32 A G - 0 0 21 6,-2.2 -1,-0.1 7,-1.4 3,-0.1 0.130 10.5-144.3 -94.0-154.2 11.8 39.9 51.8 27 33 A S + 0 0 90 1,-0.2 2,-0.1 -2,-0.0 6,-0.1 0.405 68.2 85.6-149.1 -43.3 12.1 43.6 50.7 28 34 A F S S+ 0 0 168 4,-0.1 2,-0.7 5,-0.1 3,-0.2 -0.426 94.7 1.5 -68.6 132.5 13.8 43.8 47.1 29 35 A N S S+ 0 0 146 1,-0.3 -1,-0.0 -2,-0.1 4,-0.0 -0.733 123.9 26.5 113.3 -99.3 11.4 43.3 43.9 30 36 A G S S- 0 0 53 -2,-0.7 -1,-0.3 1,-0.1 -3,-0.0 0.931 101.9 -95.9 -55.5-101.5 7.7 42.9 44.6 31 37 A E S S+ 0 0 194 -3,-0.2 -2,-0.1 0, 0.0 -1,-0.1 0.209 105.9 3.9-167.9 -4.7 6.7 44.5 47.8 32 38 A A S S- 0 0 41 -4,-0.1 -6,-2.2 -8,-0.0 -4,-0.1 0.242 70.4-168.2-148.9 -67.9 6.9 41.6 50.2 33 39 A V - 0 0 40 -8,-0.2 -7,-1.4 1,-0.1 2,-0.6 0.979 15.5-148.0 59.1 96.7 8.1 38.3 48.5 34 40 A P E -C 25 0A 47 0, 0.0 171,-0.4 0, 0.0 2,-0.3 -0.790 12.1-165.4-102.8 117.3 7.4 35.4 51.0 35 41 A S E -C 24 0A 1 -11,-2.4 -11,-1.6 -2,-0.6 2,-0.3 -0.737 8.2-143.2-102.2 145.9 9.8 32.5 50.9 36 42 A N E +C 23 0A 8 167,-3.0 2,-0.2 -2,-0.3 -13,-0.2 -0.850 25.5 154.8-110.1 154.1 9.1 29.1 52.5 37 43 A G E -C 22 0A 0 -15,-2.0 -15,-1.9 -2,-0.3 2,-0.3 -0.815 34.6-104.8-155.1-178.0 11.4 26.6 54.3 38 44 A L E -CD 21 49A 0 11,-1.7 11,-2.5 -17,-0.3 2,-0.5 -0.918 11.2-155.1-124.0 154.6 10.9 23.9 56.9 39 45 A V E -CD 20 48A 0 -19,-2.9 -19,-2.2 -2,-0.3 2,-0.6 -0.994 14.4-160.5-126.1 117.6 11.7 23.5 60.6 40 46 A L E -CD 19 47A 0 7,-3.8 7,-2.3 -2,-0.5 2,-1.0 -0.906 6.2-154.6-105.8 118.2 12.2 19.9 61.8 41 47 A N E + D 0 46A 24 -23,-2.3 2,-0.2 -2,-0.6 5,-0.2 -0.822 29.6 169.1 -91.2 102.6 11.8 19.3 65.5 42 48 A T E > - D 0 45A 1 3,-1.6 3,-1.0 -2,-1.0 88,-0.2 -0.658 50.1-109.3-109.8 172.4 14.0 16.2 66.1 43 49 A S T 3 S+ 0 0 69 86,-0.4 87,-0.2 1,-0.2 3,-0.1 0.695 119.8 50.1 -72.7 -18.5 15.2 14.5 69.2 44 50 A K T 3 S- 0 0 144 1,-0.4 -1,-0.2 85,-0.2 2,-0.2 0.246 126.2 -75.9-103.1 11.3 18.7 15.7 68.4 45 51 A G E < -D 42 0A 6 -3,-1.0 -3,-1.6 84,-0.1 -1,-0.4 -0.688 67.6 -40.6 123.8-178.0 17.8 19.3 67.9 46 52 A L E -De 41 73A 0 26,-2.9 28,-2.8 -2,-0.2 29,-1.1 -0.670 44.1-164.4 -91.4 137.1 16.2 21.5 65.2 47 53 A V E -De 40 75A 0 -7,-2.3 -7,-3.8 -2,-0.3 2,-0.4 -0.987 7.2-156.2-122.5 128.5 16.9 21.0 61.5 48 54 A L E -De 39 76A 0 27,-2.3 29,-2.5 -2,-0.4 2,-0.8 -0.830 12.6-146.4-105.0 138.7 16.0 23.7 58.9 49 55 A V E S-De 38 77A 0 -11,-2.5 -11,-1.7 -2,-0.4 29,-0.2 -0.952 80.4 -9.3-103.8 106.5 15.3 23.2 55.2 50 56 A D - 0 0 0 27,-3.1 -1,-0.2 -2,-0.8 -12,-0.1 0.474 68.6-128.9 79.7 145.4 16.7 26.5 53.8 51 57 A S - 0 0 1 34,-1.9 2,-0.3 1,-0.1 35,-0.1 0.326 38.8 -92.5 -93.4-134.4 17.8 29.7 55.6 52 58 A S - 0 0 0 2,-0.2 36,-0.6 31,-0.1 35,-0.2 -0.868 38.5 -77.0-143.2 177.2 16.5 33.2 54.6 53 59 A W S S- 0 0 61 -2,-0.3 2,-0.3 31,-0.2 32,-0.1 0.784 106.2 -8.8 -41.6 -43.2 17.1 36.3 52.5 54 60 A D S > S- 0 0 71 30,-0.1 4,-2.0 34,-0.1 34,-0.3 -0.884 76.0 -90.6-149.5-177.6 19.9 37.6 54.8 55 61 A D H > S+ 0 0 40 32,-0.4 4,-3.3 -2,-0.3 5,-0.2 0.890 117.3 58.5 -69.1 -42.2 21.7 37.1 58.0 56 62 A K H > S+ 0 0 138 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.918 113.9 38.4 -54.1 -47.6 19.4 39.5 60.0 57 63 A L H > S+ 0 0 13 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.854 114.3 54.8 -72.2 -38.3 16.4 37.3 59.1 58 64 A T H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.923 108.4 49.1 -62.9 -42.0 18.3 34.1 59.5 59 65 A K H X S+ 0 0 60 -4,-3.3 4,-2.9 1,-0.2 5,-0.3 0.968 112.3 47.8 -60.3 -52.9 19.4 35.0 63.0 60 66 A E H X S+ 0 0 31 -4,-1.9 4,-2.4 -5,-0.2 -1,-0.2 0.871 110.9 51.2 -54.2 -46.0 15.8 36.0 64.0 61 67 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.924 112.3 46.3 -58.1 -48.7 14.4 32.7 62.6 62 68 A I H X S+ 0 0 0 -4,-2.3 4,-3.0 2,-0.2 5,-0.3 0.960 113.4 48.1 -59.8 -51.3 16.9 30.7 64.5 63 69 A E H X S+ 0 0 94 -4,-2.9 4,-2.0 1,-0.2 5,-0.2 0.884 110.7 53.0 -60.2 -34.8 16.4 32.5 67.8 64 70 A M H X S+ 0 0 27 -4,-2.4 4,-2.1 -5,-0.3 -1,-0.2 0.954 114.7 38.8 -66.5 -49.1 12.6 32.2 67.3 65 71 A V H X S+ 0 0 0 -4,-2.3 4,-3.0 2,-0.2 5,-0.3 0.880 113.2 55.1 -72.4 -36.5 12.7 28.4 66.9 66 72 A E H X>S+ 0 0 27 -4,-3.0 4,-1.2 -5,-0.2 5,-0.8 0.932 112.5 43.1 -62.2 -42.8 15.4 27.7 69.4 67 73 A K H <5S+ 0 0 167 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.938 117.9 46.1 -68.8 -43.1 13.4 29.5 72.1 68 74 A K H <5S+ 0 0 96 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.928 122.2 32.2 -65.7 -52.4 10.1 27.9 71.1 69 75 A F H <5S- 0 0 27 -4,-3.0 -1,-0.2 2,-0.2 -2,-0.2 0.548 100.8-131.6 -86.2 -4.8 11.2 24.3 70.7 70 76 A Q T <5S+ 0 0 154 -4,-1.2 2,-0.3 -5,-0.3 -3,-0.2 0.917 72.2 89.6 56.1 46.5 13.8 24.6 73.5 71 77 A K S > S- 0 0 36 -2,-0.7 4,-2.5 1,-0.1 3,-2.0 -0.731 77.1-105.2 -98.0 157.8 19.9 31.9 45.4 83 89 A A H 3> S+ 0 0 37 1,-0.3 4,-2.6 -2,-0.3 5,-0.2 0.811 115.8 54.7 -47.3 -47.7 19.9 34.6 48.2 84 90 A D H 34 S+ 0 0 17 1,-0.2 -1,-0.3 2,-0.2 -31,-0.2 0.542 117.1 38.5 -70.0 -6.9 16.7 33.7 49.9 85 91 A R H <4 S+ 0 0 0 -3,-2.0 -34,-1.9 -32,-0.1 -2,-0.2 0.761 133.3 20.6-106.0 -43.6 18.0 30.1 50.4 86 92 A I H >< S+ 0 0 0 -4,-2.5 3,-2.1 -35,-0.1 4,-0.2 0.368 88.9 109.0-109.5 1.6 21.7 30.8 51.2 87 93 A G T 3< S+ 0 0 5 -4,-2.6 3,-0.4 -5,-0.3 -32,-0.4 0.759 81.8 46.7 -51.8 -34.8 21.5 34.4 52.3 88 94 A G T 3> S+ 0 0 0 -36,-0.6 4,-2.1 -34,-0.3 3,-0.4 0.095 73.4 117.4 -98.4 23.8 22.2 33.6 56.0 89 95 A I H <> S+ 0 0 2 -3,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.830 73.4 57.0 -58.1 -34.0 25.1 31.2 55.3 90 96 A K H > S+ 0 0 101 -3,-0.4 4,-2.1 -4,-0.2 -1,-0.2 0.901 107.5 48.2 -64.4 -40.5 27.5 33.5 57.2 91 97 A T H > S+ 0 0 0 -3,-0.4 4,-1.3 2,-0.2 -2,-0.2 0.912 112.1 48.8 -65.2 -45.1 25.2 33.3 60.3 92 98 A L H <>S+ 0 0 0 -4,-2.1 5,-2.9 1,-0.2 4,-0.4 0.928 112.1 48.4 -62.1 -46.9 25.0 29.5 60.1 93 99 A K H ><5S+ 0 0 89 -4,-2.4 3,-1.1 1,-0.2 -2,-0.2 0.918 111.1 48.6 -62.4 -44.7 28.8 29.1 59.7 94 100 A E H 3<5S+ 0 0 112 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.710 111.9 49.5 -71.4 -18.6 29.7 31.3 62.6 95 101 A R T 3<5S- 0 0 93 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.390 117.0-109.1 -98.5 0.8 27.3 29.6 65.0 96 102 A G T < 5 + 0 0 61 -3,-1.1 2,-0.5 -4,-0.4 -3,-0.2 0.797 65.3 152.1 76.5 27.3 28.5 26.1 64.2 97 103 A I < - 0 0 9 -5,-2.9 2,-0.3 -6,-0.2 -1,-0.3 -0.835 48.8-121.1 -92.6 122.1 25.3 25.2 62.3 98 104 A K E -f 75 0A 116 -24,-2.3 -22,-3.1 -2,-0.5 2,-0.8 -0.527 22.5-155.3 -67.4 122.3 26.1 22.5 59.6 99 105 A A E -f 76 0A 2 -2,-0.3 19,-4.1 -24,-0.2 20,-0.3 -0.857 11.8-163.4-104.7 96.1 25.1 23.8 56.2 100 106 A H E +f 77 0A 13 -24,-3.1 -22,-2.6 -2,-0.8 2,-0.3 -0.555 23.0 141.3 -80.8 145.8 24.4 20.9 53.8 101 107 A S - 0 0 0 -2,-0.2 20,-3.1 -24,-0.2 19,-0.4 -0.958 51.7 -88.9-167.4 169.8 24.2 21.3 50.1 102 108 A T B > -g 121 0B 11 -24,-0.3 4,-2.1 -2,-0.3 17,-0.3 -0.483 44.6-107.7 -82.4 166.2 25.2 19.5 46.9 103 109 A A H > S+ 0 0 61 18,-0.7 4,-2.4 16,-0.4 5,-0.1 0.864 121.4 54.9 -63.2 -32.7 28.7 20.2 45.5 104 110 A L H > S+ 0 0 47 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.928 106.9 48.1 -67.9 -43.0 27.1 22.1 42.7 105 111 A T H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.916 113.3 49.0 -62.2 -40.9 25.2 24.4 45.1 106 112 A A H X S+ 0 0 4 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.925 111.4 49.5 -63.2 -45.4 28.4 25.0 47.1 107 113 A E H X S+ 0 0 129 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.900 113.4 45.2 -60.1 -47.4 30.3 25.8 43.9 108 114 A L H X S+ 0 0 18 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.894 110.7 54.7 -65.0 -42.5 27.7 28.2 42.7 109 115 A A H <>S+ 0 0 0 -4,-2.5 5,-2.8 -5,-0.2 -2,-0.2 0.937 111.2 44.9 -56.1 -48.1 27.5 29.8 46.1 110 116 A K H ><5S+ 0 0 136 -4,-2.5 3,-1.8 1,-0.2 -2,-0.2 0.915 109.8 54.3 -63.7 -44.5 31.3 30.4 46.1 111 117 A K H 3<5S+ 0 0 158 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.864 109.3 49.8 -58.6 -34.1 31.2 31.7 42.5 112 118 A N T 3<5S- 0 0 103 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.272 124.9-100.2 -89.9 9.0 28.6 34.3 43.6 113 119 A G T < 5S+ 0 0 71 -3,-1.8 2,-0.2 1,-0.3 -3,-0.2 0.635 78.8 129.1 86.2 13.4 30.6 35.4 46.7 114 120 A Y < - 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