==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-JUN-09 3I14 . 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) . 9517.0 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 . 40 18.6 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 . 15 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 45 20.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.9 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 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 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 0 115 0, 0.0 2,-0.2 0, 0.0 15,-0.1 0.000 360.0 360.0 360.0 132.4 25.9 -0.8 6.9 2 7 A T - 0 0 80 13,-0.1 13,-3.3 12,-0.1 2,-0.4 -0.448 360.0-168.2 -73.9 136.5 24.2 1.2 4.2 3 8 A V E -A 14 0A 88 11,-0.2 2,-0.4 -2,-0.2 11,-0.2 -0.994 6.5-169.9-131.6 135.6 22.5 4.4 5.5 4 9 A I E -A 13 0A 54 9,-2.5 9,-2.8 -2,-0.4 2,-0.3 -0.993 4.1-168.5-134.4 125.6 20.0 6.6 3.6 5 10 A K E -A 12 0A 59 -2,-0.4 7,-0.2 7,-0.2 4,-0.1 -0.754 21.0-123.2-110.0 157.4 18.7 10.0 4.7 6 11 A N - 0 0 22 5,-2.4 -1,-0.1 -2,-0.3 7,-0.0 -0.222 52.8 -80.8 -76.1-172.2 15.9 12.2 3.4 7 12 A E S S+ 0 0 111 2,-0.1 -2,-0.0 -2,-0.1 -1,-0.0 0.972 124.0 44.1 -59.3 -65.3 16.8 15.8 2.4 8 13 A T S S- 0 0 59 1,-0.1 3,-0.4 -3,-0.0 -2,-0.2 -0.266 100.3-115.4 -58.7 166.6 16.8 17.2 5.9 9 14 A G S S+ 0 0 55 1,-0.2 -1,-0.1 -4,-0.1 -2,-0.1 0.143 90.9 112.8 -85.1 20.5 18.7 14.8 8.3 10 15 A T S S+ 0 0 31 1,-0.2 16,-2.4 15,-0.1 2,-0.4 0.793 76.9 29.7 -66.4 -32.0 15.2 14.6 9.8 11 16 A I E + B 0 25A 0 -3,-0.4 -5,-2.4 14,-0.2 2,-0.4 -0.997 69.7 177.0-136.8 129.4 14.6 10.9 8.8 12 17 A S E -AB 5 24A 36 12,-2.5 12,-2.8 -2,-0.4 2,-0.4 -0.995 13.1-159.6-132.8 136.7 17.3 8.3 8.4 13 18 A I E -AB 4 23A 0 -9,-2.8 -9,-2.5 -2,-0.4 2,-0.4 -0.980 7.1-167.2-119.1 132.8 17.2 4.6 7.6 14 19 A S E -AB 3 22A 39 8,-2.6 8,-3.0 -2,-0.4 2,-0.7 -0.970 21.8-127.2-121.9 125.5 20.1 2.2 8.4 15 20 A Q E + B 0 21A 48 -13,-3.3 6,-0.3 -2,-0.4 -13,-0.1 -0.614 31.8 167.7 -76.7 114.5 20.3 -1.3 7.0 16 21 A L S S- 0 0 66 4,-2.1 2,-0.3 -2,-0.7 5,-0.2 0.811 72.4 -1.7 -80.4 -25.1 20.7 -4.0 9.7 17 22 A N S S- 0 0 26 3,-2.1 3,-0.3 -3,-0.1 -1,-0.3 -0.953 85.5 -83.8-162.3 157.0 20.0 -6.8 7.3 18 23 A K S S+ 0 0 150 -2,-0.3 3,-0.1 1,-0.2 -3,-0.0 0.811 131.7 12.9 -42.0 -40.0 19.0 -7.7 3.7 19 24 A N S S+ 0 0 34 1,-0.1 17,-3.1 16,-0.0 2,-0.5 0.419 114.7 79.9-127.0 2.6 15.4 -7.0 4.8 20 25 A V E + C 0 35A 0 -3,-0.3 -4,-2.1 15,-0.2 -3,-2.1 -0.954 50.1 172.9-119.1 125.2 15.6 -5.3 8.1 21 26 A W E -BC 15 34A 9 13,-2.7 13,-2.9 -2,-0.5 2,-0.5 -0.930 27.0-131.9-126.2 148.8 16.2 -1.6 8.5 22 27 A V E -BC 14 33A 5 -8,-3.0 -8,-2.6 -2,-0.3 2,-0.4 -0.897 19.8-155.6 -95.2 125.9 16.2 0.8 11.4 23 28 A H E -BC 13 32A 0 9,-2.1 9,-2.4 -2,-0.5 2,-0.4 -0.865 11.2-174.4 -97.9 136.7 14.3 4.1 10.9 24 29 A T E -BC 12 31A 35 -12,-2.8 -12,-2.5 -2,-0.4 2,-0.4 -0.996 1.1-172.4-131.9 129.7 15.2 7.1 13.1 25 30 A E E BC 11 30A 0 5,-2.1 5,-1.8 -2,-0.4 -14,-0.2 -0.931 360.0 360.0-122.2 144.9 13.5 10.4 13.1 26 31 A L 0 0 112 -16,-2.4 -1,-0.2 -2,-0.4 -15,-0.1 0.811 360.0 360.0 -97.6 360.0 14.4 13.7 14.8 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 94 0, 0.0 2,-0.3 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 147.9 15.3 13.6 20.4 29 40 A P - 0 0 56 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.730 360.0-163.0 -83.9 147.2 15.9 10.8 17.9 30 41 A S E -C 25 0A 0 -5,-1.8 -5,-2.1 -2,-0.3 2,-0.3 -0.991 4.9-148.5-127.2 140.7 13.4 8.0 17.9 31 42 A N E +C 24 0A 9 167,-2.9 2,-0.2 -2,-0.4 -7,-0.2 -0.831 24.5 148.6-110.8 151.3 13.8 4.5 16.4 32 43 A G E -C 23 0A 0 -9,-2.4 -9,-2.1 -2,-0.3 2,-0.3 -0.834 38.8 -97.3-148.9-167.6 11.7 1.8 14.8 33 44 A L E -CD 22 44A 0 11,-1.9 11,-2.4 -11,-0.3 2,-0.5 -0.880 11.6-154.1-118.1 150.4 12.1 -0.8 12.1 34 45 A V E -CD 21 43A 0 -13,-2.9 -13,-2.7 -2,-0.3 2,-0.6 -0.999 15.9-159.8-112.0 121.2 11.3 -1.1 8.5 35 46 A L E -CD 20 42A 0 7,-3.0 7,-2.2 -2,-0.5 2,-1.1 -0.923 5.8-152.2-103.7 115.3 10.7 -4.7 7.4 36 47 A N E + D 0 41A 25 -17,-3.1 2,-0.2 -2,-0.6 5,-0.2 -0.776 30.5 173.4 -89.6 101.1 11.1 -5.2 3.6 37 48 A T E > - D 0 40A 5 3,-1.6 3,-1.4 -2,-1.1 88,-0.2 -0.678 48.1-112.3-111.6 165.0 8.9 -8.2 3.0 38 49 A S T 3 S+ 0 0 82 86,-0.3 87,-0.2 1,-0.3 3,-0.1 0.723 118.2 43.2 -66.1 -16.5 7.7 -10.0 -0.1 39 50 A K T 3 S- 0 0 146 1,-0.4 -1,-0.3 85,-0.1 2,-0.2 0.290 127.4 -63.6-113.6 7.1 4.1 -8.8 0.6 40 51 A G E < -D 37 0A 4 -3,-1.4 -3,-1.6 84,-0.1 -1,-0.4 -0.772 67.0 -52.2 137.6 178.6 4.9 -5.2 1.5 41 52 A L E -De 36 68A 0 26,-3.0 28,-2.7 -2,-0.2 29,-1.2 -0.713 43.7-165.7 -91.5 136.9 6.6 -3.0 4.0 42 53 A V E -De 35 70A 0 -7,-2.2 -7,-3.0 -2,-0.4 2,-0.4 -0.985 6.9-153.1-119.6 131.3 5.9 -3.5 7.7 43 54 A L E -De 34 71A 0 27,-2.5 29,-2.4 -2,-0.4 2,-0.8 -0.834 13.0-147.9-104.0 138.6 7.0 -0.9 10.3 44 55 A V E S-De 33 72A 0 -11,-2.4 -11,-1.9 -2,-0.4 29,-0.2 -0.954 84.7 -14.0 -96.9 109.6 7.7 -1.5 13.9 45 56 A D S S- 0 0 1 27,-2.6 -1,-0.3 -2,-0.8 -12,-0.1 0.502 70.8-135.4 66.6 147.1 6.5 1.9 15.2 46 57 A S - 0 0 0 34,-0.6 2,-0.2 1,-0.2 35,-0.1 0.257 41.0 -73.0-101.4-134.9 5.8 4.9 13.1 47 58 A S - 0 0 0 2,-0.3 36,-0.5 33,-0.1 -1,-0.2 -0.689 44.5 -80.3-128.1-176.3 7.0 8.4 14.1 48 59 A W S S- 0 0 66 -2,-0.2 2,-0.2 34,-0.1 34,-0.1 0.784 102.1 -12.3 -51.2 -42.8 6.4 11.3 16.4 49 60 A D S > S- 0 0 71 30,-0.1 4,-1.8 34,-0.1 -2,-0.3 -0.808 81.2 -82.1-150.2-175.6 3.4 12.9 14.6 50 61 A D H > S+ 0 0 47 32,-0.4 4,-2.8 -2,-0.2 5,-0.2 0.887 120.5 56.6 -69.5 -41.7 1.5 12.7 11.4 51 62 A K H > S+ 0 0 69 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.951 114.0 39.0 -54.3 -51.3 3.9 15.0 9.4 52 63 A L H > S+ 0 0 22 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.857 113.7 55.2 -71.2 -37.4 6.9 12.7 10.1 53 64 A T H X S+ 0 0 0 -4,-1.8 4,-2.6 2,-0.2 5,-0.2 0.929 108.9 47.9 -61.0 -46.8 4.8 9.5 9.7 54 65 A K H X S+ 0 0 79 -4,-2.8 4,-2.5 2,-0.2 5,-0.2 0.934 113.5 48.2 -58.8 -45.6 3.7 10.6 6.2 55 66 A E H X S+ 0 0 76 -4,-2.1 4,-2.4 -5,-0.2 -2,-0.2 0.912 111.3 50.2 -62.8 -39.0 7.3 11.5 5.3 56 67 A L H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 5,-0.2 0.961 112.4 46.1 -62.8 -50.4 8.6 8.1 6.6 57 68 A I H X S+ 0 0 0 -4,-2.6 4,-3.0 1,-0.2 5,-0.3 0.927 113.4 49.2 -59.7 -48.0 6.0 6.1 4.7 58 69 A E H X S+ 0 0 97 -4,-2.5 4,-1.9 -5,-0.2 -1,-0.2 0.914 110.3 51.2 -64.3 -39.4 6.6 8.1 1.5 59 70 A M H X S+ 0 0 33 -4,-2.4 4,-2.2 -5,-0.2 -1,-0.2 0.952 115.2 40.8 -59.7 -47.2 10.4 7.7 1.7 60 71 A V H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.4 0.909 112.4 53.8 -76.6 -35.7 10.2 3.9 2.2 61 72 A E H X>S+ 0 0 27 -4,-3.0 4,-1.4 -5,-0.2 5,-0.7 0.928 113.0 44.8 -61.8 -42.6 7.5 3.3 -0.4 62 73 A K H <5S+ 0 0 166 -4,-1.9 -2,-0.2 -5,-0.3 -1,-0.2 0.943 117.6 43.0 -66.9 -45.4 9.5 5.1 -3.0 63 74 A K H <5S+ 0 0 92 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.940 122.8 35.0 -66.7 -52.1 12.8 3.4 -2.1 64 75 A F H <5S- 0 0 28 -4,-2.8 -1,-0.2 2,-0.2 -2,-0.2 0.548 98.7-132.1 -83.2 -9.4 11.6 -0.2 -1.7 65 76 A Q T <5S+ 0 0 154 -4,-1.4 2,-0.3 -5,-0.4 -3,-0.2 0.876 72.5 93.1 54.9 46.0 8.9 0.1 -4.5 66 77 A K S > S- 0 0 39 1,-0.1 4,-3.4 3,-0.1 3,-1.4 -0.340 82.1-103.7 -66.9 161.3 2.6 7.5 24.0 78 89 A A H 3> S+ 0 0 42 2,-0.3 4,-1.2 1,-0.3 5,-0.2 0.783 116.5 64.7 -64.8 -32.6 3.2 10.0 21.0 79 90 A D H 34 S+ 0 0 16 1,-0.2 -1,-0.3 2,-0.1 -30,-0.1 0.813 125.9 24.5 -63.8 -14.9 6.7 9.0 19.9 80 91 A R H <4 S+ 0 0 0 -3,-1.4 -34,-0.6 -32,-0.1 3,-0.4 0.862 130.3 33.0-111.1 -55.1 4.6 6.1 19.2 81 92 A I H >< S+ 0 0 0 -4,-3.4 3,-2.4 1,-0.2 -3,-0.2 0.556 90.5 98.7 -80.0 -10.2 0.8 6.6 18.7 82 93 A G T 3< S+ 0 0 10 -4,-1.2 -32,-0.4 -5,-0.4 3,-0.3 0.666 79.8 47.0 -64.0 -23.7 1.2 10.0 17.1 83 94 A G T >> S+ 0 0 0 -36,-0.5 4,-1.9 -3,-0.4 3,-0.5 0.221 77.4 111.5 -93.3 13.1 0.9 9.0 13.4 84 95 A I H <> S+ 0 0 3 -3,-2.4 4,-2.6 1,-0.3 5,-0.2 0.842 71.5 57.4 -58.8 -39.7 -2.2 6.9 13.9 85 96 A K H 3> S+ 0 0 106 -3,-0.3 4,-2.3 1,-0.2 -1,-0.3 0.897 107.8 48.3 -57.4 -45.2 -4.5 9.2 12.0 86 97 A T H <> S+ 0 0 0 -3,-0.5 4,-1.6 2,-0.2 -1,-0.2 0.913 111.3 50.3 -60.8 -45.7 -2.3 8.9 8.9 87 98 A L H X>S+ 0 0 0 -4,-1.9 5,-2.7 1,-0.2 4,-0.5 0.954 112.4 45.9 -59.1 -49.6 -2.2 5.1 9.2 88 99 A K H ><5S+ 0 0 100 -4,-2.6 3,-1.1 1,-0.2 -2,-0.2 0.916 111.7 49.8 -64.1 -41.7 -6.0 4.8 9.5 89 100 A E H 3<5S+ 0 0 110 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.784 112.3 48.9 -70.8 -25.5 -6.8 7.1 6.7 90 101 A R H 3<5S- 0 0 93 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.432 115.6-112.1 -88.9 -2.0 -4.3 5.3 4.3 91 102 A G T <<5 + 0 0 61 -3,-1.1 2,-0.5 -4,-0.5 -3,-0.2 0.794 63.9 152.4 73.7 29.1 -5.6 1.9 5.1 92 103 A I < - 0 0 9 -5,-2.7 2,-0.3 -6,-0.2 -1,-0.3 -0.795 48.8-120.6 -92.8 123.6 -2.4 0.8 6.9 93 104 A K E -f 70 0A 118 -24,-2.2 -22,-2.7 -2,-0.5 2,-0.7 -0.562 23.4-156.4 -71.2 126.4 -3.2 -1.8 9.6 94 105 A A E -f 71 0A 3 -2,-0.3 19,-3.2 -24,-0.2 20,-0.2 -0.891 10.6-162.0-110.2 98.4 -2.1 -0.6 13.0 95 106 A H E +f 72 0A 13 -24,-3.0 -22,-2.8 -2,-0.7 2,-0.3 -0.565 23.0 141.7 -85.4 144.8 -1.5 -3.5 15.3 96 107 A S - 0 0 0 -2,-0.2 20,-2.7 -24,-0.2 19,-0.4 -0.979 50.9 -87.3-163.1 166.3 -1.4 -3.1 19.1 97 108 A T B > -g 116 0B 10 -24,-0.4 4,-2.1 -2,-0.3 17,-0.3 -0.373 44.5-109.8 -71.5 165.1 -2.4 -4.9 22.3 98 109 A A H > S+ 0 0 65 18,-0.7 4,-2.5 16,-0.3 5,-0.2 0.881 120.4 54.7 -60.1 -42.4 -5.9 -4.2 23.7 99 110 A L H > S+ 0 0 42 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.931 106.8 49.8 -61.4 -44.4 -4.3 -2.2 26.6 100 111 A T H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.910 112.8 46.8 -62.1 -41.6 -2.4 0.0 24.1 101 112 A A H X S+ 0 0 4 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.913 110.9 52.2 -64.5 -40.5 -5.6 0.7 22.2 102 113 A E H X S+ 0 0 134 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.849 113.4 45.2 -59.0 -41.0 -7.6 1.4 25.5 103 114 A L H X S+ 0 0 19 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.903 109.7 53.5 -74.5 -42.6 -4.9 3.9 26.5 104 115 A A H <>S+ 0 0 0 -4,-2.6 5,-2.7 1,-0.2 -2,-0.2 0.937 112.4 45.3 -55.1 -48.6 -4.8 5.5 23.0 105 116 A K H ><5S+ 0 0 141 -4,-2.4 3,-2.0 1,-0.2 -2,-0.2 0.918 110.1 53.8 -62.9 -46.5 -8.6 6.1 23.1 106 117 A K H 3<5S+ 0 0 144 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.906 109.7 48.5 -55.5 -40.8 -8.5 7.4 26.7 107 118 A N T 3<5S- 0 0 98 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.267 124.3-101.7 -86.1 9.6 -5.9 9.9 25.6 108 119 A G T < 5S+ 0 0 69 -3,-2.0 2,-0.3 1,-0.3 -3,-0.2 0.545 77.6 130.3 82.5 14.2 -7.9 11.1 22.5 109 120 A Y < - 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