==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-JUN-09 3I11 . COMPND 2 MOLECULE: BETA-LACTAMASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR J.M.GONZALEZ,A.BUSCHIAZZO,A.J.VILA . 215 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9538.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 145 67.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 19.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 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 . 14 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 20.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.3 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 0 1 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 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 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 6 A K 0 0 119 0, 0.0 2,-0.2 0, 0.0 15,-0.1 0.000 360.0 360.0 360.0 119.2 25.7 -0.4 7.0 2 7 A T - 0 0 69 12,-0.1 13,-2.6 1,-0.0 2,-0.4 -0.473 360.0-162.3 -73.9 135.8 24.1 1.9 4.3 3 8 A V E -A 14 0A 89 11,-0.2 2,-0.4 -2,-0.2 11,-0.2 -0.973 6.3-172.4-131.9 119.4 22.4 5.1 5.7 4 9 A I E -A 13 0A 50 9,-2.4 9,-2.5 -2,-0.4 2,-0.2 -0.914 5.8-158.3-122.8 132.8 19.9 7.2 3.8 5 10 A K E -A 12 0A 128 -2,-0.4 7,-0.2 7,-0.2 5,-0.0 -0.675 20.4-119.2-106.9 157.7 18.4 10.5 4.7 6 11 A N - 0 0 26 5,-2.6 -1,-0.1 -2,-0.2 7,-0.0 -0.150 52.3 -93.2 -67.1-179.1 15.3 12.5 3.9 7 12 A E S S+ 0 0 115 1,-0.2 -1,-0.1 2,-0.1 -2,-0.1 0.968 123.4 42.4 -57.6 -50.5 16.3 15.9 2.3 8 13 A T S S- 0 0 86 1,-0.1 -1,-0.2 -3,-0.0 -3,-0.0 0.555 105.0-116.4 -85.0 -13.5 16.2 17.7 5.7 9 14 A G S S+ 0 0 11 2,-0.3 -1,-0.1 -3,-0.0 3,-0.1 0.229 87.5 111.8 92.7 -9.9 17.9 15.2 8.2 10 15 A T S S+ 0 0 38 1,-0.2 16,-1.8 15,-0.1 2,-0.4 0.676 78.8 39.9 -68.7 -20.5 14.7 14.8 10.1 11 16 A I E + B 0 25A 0 14,-0.2 -5,-2.6 15,-0.1 2,-0.4 -0.996 66.9 173.1-136.1 129.0 14.4 11.1 8.9 12 17 A S E -AB 5 24A 27 12,-2.5 12,-3.0 -2,-0.4 2,-0.4 -0.989 13.3-161.6-137.2 139.2 17.1 8.6 8.5 13 18 A I E -AB 4 23A 1 -9,-2.5 -9,-2.4 -2,-0.4 2,-0.4 -0.972 7.0-169.2-123.0 140.6 17.1 4.9 7.7 14 19 A S E -AB 3 22A 33 8,-2.1 8,-2.8 -2,-0.4 2,-0.3 -0.993 22.7-122.0-132.5 127.6 20.1 2.5 8.4 15 20 A Q E + B 0 21A 48 -13,-2.6 6,-0.3 -2,-0.4 3,-0.1 -0.581 28.0 172.9 -76.8 131.4 20.4 -1.0 7.1 16 21 A L E S- 0 0 62 4,-3.1 2,-0.3 1,-0.4 5,-0.2 0.798 72.7 -25.4 -95.3 -44.7 20.8 -3.9 9.6 17 22 A N E > S- B 0 20A 38 3,-1.8 3,-0.8 -16,-0.0 -1,-0.4 -0.877 87.1 -63.6-151.4-170.5 20.5 -6.7 6.9 18 23 A K T 3 S+ 0 0 75 -2,-0.3 3,-0.0 1,-0.2 -3,-0.0 0.783 132.9 18.5 -46.2 -38.2 19.0 -7.5 3.4 19 24 A N T 3 S+ 0 0 40 1,-0.1 17,-2.8 16,-0.0 2,-0.4 0.331 111.8 75.2-124.2 4.8 15.4 -7.0 4.8 20 25 A V E < +BC 17 35A 0 -3,-0.8 -4,-3.1 15,-0.2 -3,-1.8 -0.983 48.3 172.2-131.2 126.3 15.6 -5.0 8.1 21 26 A W E -BC 15 34A 8 13,-2.6 13,-3.0 -2,-0.4 2,-0.5 -0.929 27.0-130.9-129.6 148.0 16.3 -1.3 8.5 22 27 A V E -BC 14 33A 5 -8,-2.8 -8,-2.1 -2,-0.3 2,-0.4 -0.903 20.0-152.8 -95.6 127.5 16.1 0.9 11.5 23 28 A H E -BC 13 32A 0 9,-2.1 9,-2.4 -2,-0.5 2,-0.4 -0.849 11.4-171.7 -98.7 136.5 14.2 4.2 11.1 24 29 A T E +BC 12 31A 42 -12,-3.0 -12,-2.5 -2,-0.4 2,-0.3 -0.996 4.5 179.0-130.0 128.3 15.1 7.3 13.1 25 30 A E E BC 11 30A 1 5,-2.1 5,-1.1 -2,-0.4 -14,-0.2 -0.957 360.0 360.0-128.3 150.5 13.2 10.6 13.4 26 31 A L 0 0 107 -16,-1.8 -1,-0.1 -2,-0.3 -15,-0.1 0.771 360.0 360.0-104.7 360.0 13.6 14.0 15.3 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 39 A V 0 0 90 0, 0.0 2,-0.1 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 124.4 14.7 14.2 20.4 29 40 A P - 0 0 58 0, 0.0 2,-0.3 0, 0.0 -3,-0.2 -0.372 360.0-173.9 -75.1 149.8 15.5 11.1 18.3 30 41 A S E -C 25 0A 0 -5,-1.1 -5,-2.1 169,-0.1 2,-0.3 -0.983 8.2-148.7-142.3 145.7 13.3 8.0 18.1 31 42 A N E +C 24 0A 9 167,-2.9 2,-0.2 -2,-0.3 -7,-0.2 -0.810 22.7 151.2-112.9 148.6 13.8 4.6 16.5 32 43 A G E -C 23 0A 0 -9,-2.4 -9,-2.1 -2,-0.3 2,-0.3 -0.825 37.8 -99.7-145.9-170.2 11.6 1.9 14.8 33 44 A L E -CD 22 44A 0 11,-1.7 11,-2.2 -11,-0.3 2,-0.5 -0.879 11.2-153.0-116.9 151.9 12.1 -0.7 12.1 34 45 A V E -CD 21 43A 0 -13,-3.0 -13,-2.6 -2,-0.3 2,-0.6 -0.997 15.8-160.7-115.7 120.7 11.3 -1.0 8.5 35 46 A L E -CD 20 42A 0 7,-3.0 7,-2.1 -2,-0.5 2,-0.9 -0.929 6.7-151.7-107.3 118.3 10.8 -4.7 7.4 36 47 A N E + D 0 41A 23 -17,-2.8 2,-0.2 -2,-0.6 5,-0.2 -0.794 30.4 172.8 -91.4 99.4 11.1 -5.2 3.6 37 48 A T E > - D 0 40A 2 3,-1.6 3,-1.2 -2,-0.9 88,-0.2 -0.715 47.8-112.3-110.4 167.1 8.9 -8.2 3.0 38 49 A S T 3 S+ 0 0 74 86,-0.4 87,-0.2 1,-0.3 3,-0.1 0.697 118.7 45.1 -71.8 -14.5 7.7 -10.1 -0.1 39 50 A K T 3 S- 0 0 151 1,-0.4 -1,-0.3 85,-0.2 2,-0.2 0.354 127.6 -66.3-106.5 4.9 4.1 -8.9 0.7 40 51 A G E < -D 37 0A 4 -3,-1.2 -3,-1.6 84,-0.1 -1,-0.4 -0.808 67.1 -50.9 134.5 175.9 4.9 -5.2 1.5 41 52 A L E -De 36 68A 0 26,-2.8 28,-2.7 -2,-0.2 29,-1.1 -0.760 44.0-164.9 -90.1 134.6 6.6 -3.0 4.0 42 53 A V E -De 35 70A 0 -7,-2.1 -7,-3.0 -2,-0.4 2,-0.4 -0.988 6.7-154.1-118.3 128.2 5.9 -3.5 7.7 43 54 A L E -De 34 71A 0 27,-2.4 29,-2.5 -2,-0.4 2,-0.7 -0.848 13.0-147.2-101.4 143.0 7.0 -0.9 10.3 44 55 A V E S-De 33 72A 0 -11,-2.2 -11,-1.7 -2,-0.4 29,-0.2 -0.955 83.6 -12.9-100.5 107.9 7.7 -1.4 13.9 45 56 A D - 0 0 1 27,-2.8 -1,-0.2 -2,-0.7 28,-0.1 0.478 68.4-138.4 70.0 146.8 6.5 1.9 15.2 46 57 A S - 0 0 0 34,-0.9 2,-0.2 1,-0.2 35,-0.1 0.222 39.3 -78.2-104.7-131.8 5.6 4.9 13.2 47 58 A S - 0 0 0 2,-0.2 36,-0.5 33,-0.1 -1,-0.2 -0.726 40.0 -79.7-137.7-175.4 6.6 8.5 14.4 48 59 A W S S- 0 0 78 -2,-0.2 2,-0.3 34,-0.2 32,-0.1 0.725 103.1 -7.1 -55.7 -34.1 6.0 11.5 16.6 49 60 A D S > S- 0 0 70 30,-0.1 4,-1.6 34,-0.1 -2,-0.2 -0.878 79.5 -88.1-153.0-179.0 3.2 13.0 14.6 50 61 A D H > S+ 0 0 46 32,-0.3 4,-2.8 -2,-0.3 5,-0.2 0.874 118.0 59.4 -71.5 -38.5 1.3 12.7 11.4 51 62 A K H > S+ 0 0 143 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.955 112.1 38.0 -52.9 -51.4 3.7 15.0 9.4 52 63 A L H > S+ 0 0 13 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.848 114.1 56.3 -70.5 -35.4 6.8 12.7 10.1 53 64 A T H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 5,-0.2 0.940 108.0 47.3 -64.7 -48.3 4.8 9.5 9.7 54 65 A K H X S+ 0 0 80 -4,-2.8 4,-2.9 1,-0.2 5,-0.2 0.944 113.7 49.0 -54.4 -49.2 3.6 10.6 6.2 55 66 A E H X S+ 0 0 47 -4,-2.0 4,-2.2 -5,-0.2 -2,-0.2 0.897 111.7 49.1 -55.3 -45.1 7.3 11.5 5.3 56 67 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.952 112.8 46.7 -61.3 -51.1 8.6 8.1 6.6 57 68 A I H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 5,-0.3 0.944 113.6 48.3 -58.7 -45.6 6.0 6.2 4.7 58 69 A E H X S+ 0 0 98 -4,-2.9 4,-1.8 -5,-0.2 -1,-0.2 0.899 110.8 50.5 -67.3 -36.9 6.6 8.1 1.5 59 70 A M H X S+ 0 0 34 -4,-2.2 4,-2.4 -5,-0.2 -1,-0.2 0.948 115.2 42.1 -65.2 -47.4 10.4 7.7 1.7 60 71 A V H X S+ 0 0 0 -4,-2.4 4,-2.7 -5,-0.2 5,-0.3 0.887 111.9 53.1 -71.5 -37.6 10.2 4.0 2.2 61 72 A E H X>S+ 0 0 26 -4,-2.8 4,-1.4 -5,-0.2 5,-0.8 0.923 113.2 45.5 -61.7 -40.6 7.5 3.3 -0.4 62 73 A K H <5S+ 0 0 167 -4,-1.8 -2,-0.2 -5,-0.3 -1,-0.2 0.949 116.7 43.5 -67.4 -46.1 9.6 5.1 -3.0 63 74 A K H <5S+ 0 0 94 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.938 123.2 34.1 -68.9 -49.8 12.9 3.5 -2.1 64 75 A F H <5S- 0 0 26 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.578 98.4-132.6 -86.4 -9.1 11.6 -0.1 -1.7 65 76 A Q T <5S+ 0 0 156 -4,-1.4 2,-0.3 -5,-0.3 -3,-0.2 0.909 72.1 92.5 59.6 45.5 8.9 0.1 -4.4 66 77 A K S > S- 0 0 36 1,-0.1 4,-2.6 4,-0.0 3,-2.1 -0.334 79.0-104.9 -71.2 152.5 2.6 7.4 24.1 78 89 A A H 3> S+ 0 0 43 1,-0.3 4,-1.8 2,-0.2 5,-0.1 0.808 117.3 59.8 -44.2 -44.8 2.6 10.2 21.5 79 90 A D H 34 S+ 0 0 14 1,-0.2 -1,-0.3 2,-0.2 -30,-0.1 0.695 119.5 29.0 -59.9 -21.3 6.1 9.2 20.0 80 91 A R H <4 S+ 0 0 0 -3,-2.1 -34,-0.9 -32,-0.1 3,-0.3 0.761 130.6 34.0-104.2 -45.4 4.8 5.8 19.1 81 92 A I H >< S+ 0 0 0 -4,-2.6 3,-2.3 1,-0.2 4,-0.2 0.489 87.9 101.8 -92.0 -5.6 1.0 6.4 18.5 82 93 A G T 3< S+ 0 0 8 -4,-1.8 3,-0.3 -5,-0.4 -32,-0.3 0.662 79.4 48.8 -64.1 -26.4 1.3 9.9 17.0 83 94 A G T >> S+ 0 0 0 -36,-0.5 4,-2.0 -3,-0.3 3,-0.6 0.233 76.0 113.8 -93.6 17.6 0.9 9.0 13.3 84 95 A I H <> S+ 0 0 4 -3,-2.3 4,-2.8 1,-0.3 5,-0.2 0.840 71.1 56.8 -58.0 -38.9 -2.2 6.8 13.9 85 96 A K H 3> S+ 0 0 101 -3,-0.3 4,-2.4 1,-0.2 -1,-0.3 0.907 107.9 48.3 -59.8 -42.1 -4.5 9.1 12.0 86 97 A T H <> S+ 0 0 0 -3,-0.6 4,-1.6 2,-0.2 -1,-0.2 0.899 111.2 50.1 -63.9 -47.1 -2.3 8.8 8.9 87 98 A L H X>S+ 0 0 0 -4,-2.0 5,-2.6 2,-0.2 4,-0.5 0.948 112.9 46.6 -57.2 -46.9 -2.2 5.0 9.2 88 99 A K H ><5S+ 0 0 100 -4,-2.8 3,-1.1 1,-0.2 -2,-0.2 0.924 112.1 48.6 -66.6 -41.6 -6.0 4.7 9.5 89 100 A E H 3<5S+ 0 0 106 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.789 112.7 48.7 -74.8 -21.7 -6.8 7.1 6.7 90 101 A R H 3<5S- 0 0 94 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.437 115.3-112.1 -92.8 -0.8 -4.3 5.3 4.3 91 102 A G T <<5 + 0 0 64 -3,-1.1 2,-0.5 -4,-0.5 -3,-0.2 0.787 63.7 152.8 72.9 27.9 -5.6 1.8 5.2 92 103 A I < - 0 0 9 -5,-2.6 2,-0.3 -6,-0.2 -1,-0.3 -0.793 48.8-120.6 -89.1 122.2 -2.4 0.7 7.0 93 104 A K E -f 70 0A 119 -24,-2.2 -22,-2.8 -2,-0.5 2,-0.8 -0.519 23.1-156.1 -67.3 125.8 -3.2 -1.9 9.6 94 105 A A E -f 71 0A 3 -2,-0.3 19,-3.3 -24,-0.2 20,-0.3 -0.875 10.9-161.3-110.8 98.7 -2.1 -0.6 13.0 95 106 A H E +f 72 0A 14 -24,-3.2 -22,-2.7 -2,-0.8 2,-0.3 -0.565 23.7 141.5 -83.6 142.9 -1.5 -3.6 15.3 96 107 A S - 0 0 0 -2,-0.2 20,-2.6 -24,-0.2 19,-0.3 -0.969 50.9 -87.8-160.9 170.1 -1.4 -3.2 19.2 97 108 A T B > -g 116 0B 11 -24,-0.4 4,-2.3 -2,-0.3 17,-0.3 -0.364 44.7-109.4 -73.0 165.1 -2.3 -5.0 22.4 98 109 A A H > S+ 0 0 55 18,-0.7 4,-2.4 16,-0.4 5,-0.2 0.882 120.7 53.9 -62.1 -38.2 -5.8 -4.3 23.7 99 110 A L H > S+ 0 0 41 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.923 106.3 51.0 -63.8 -46.5 -4.3 -2.3 26.5 100 111 A T H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.930 111.5 49.5 -56.5 -42.6 -2.3 -0.1 24.1 101 112 A A H X S+ 0 0 6 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.903 110.9 47.6 -64.4 -40.0 -5.6 0.5 22.2 102 113 A E H X S+ 0 0 118 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.873 111.8 49.4 -76.3 -29.4 -7.5 1.4 25.3 103 114 A L H X S+ 0 0 26 -4,-2.6 4,-2.3 2,-0.2 6,-0.2 0.897 109.8 53.2 -67.9 -37.8 -4.8 3.8 26.5 104 115 A A H <>S+ 0 0 0 -4,-2.4 5,-2.4 -5,-0.3 -2,-0.2 0.966 112.0 44.5 -61.5 -47.9 -4.8 5.4 23.1 105 116 A K H ><5S+ 0 0 141 -4,-2.5 3,-1.8 1,-0.2 -2,-0.2 0.918 110.9 53.4 -58.3 -49.7 -8.6 5.9 23.2 106 117 A K H 3<5S+ 0 0 169 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.887 110.4 48.6 -56.9 -38.0 -8.4 7.2 26.8 107 118 A N T 3<5S- 0 0 103 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.262 124.1 -99.5 -90.4 9.1 -5.8 9.8 25.7 108 119 A G T < 5S+ 0 0 72 -3,-1.8 2,-0.2 1,-0.3 -3,-0.2 0.523 78.9 129.0 90.6 8.7 -7.7 11.0 22.6 109 120 A Y < - 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