==== 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 3I13 . COMPND 2 MOLECULE: BETA-LACTAMASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR J.M.GONZALEZ,A.BUSCHIAZZO,A.J.VILA . 214 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9366.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 145 67.8 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 19.6 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 . 15 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 46 21.5 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 0 1 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 7 A T 0 0 110 0, 0.0 13,-2.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 131.5 23.8 2.0 4.3 2 8 A V E -A 13 0A 101 11,-0.2 2,-0.4 9,-0.0 11,-0.2 -0.997 360.0-172.0-130.3 125.5 22.2 5.2 5.8 3 9 A I E -A 12 0A 48 9,-2.7 9,-2.7 -2,-0.4 2,-0.3 -0.979 5.1-161.6-125.7 131.3 19.7 7.3 3.8 4 10 A K E -A 11 0A 63 -2,-0.4 7,-0.2 7,-0.2 4,-0.1 -0.711 15.2-120.5-110.2 158.1 18.3 10.7 5.0 5 11 A N - 0 0 25 5,-2.2 -1,-0.1 -2,-0.3 50,-0.0 -0.060 53.3 -70.1 -77.2-173.4 15.2 12.8 4.0 6 12 A E S S+ 0 0 87 2,-0.1 2,-0.1 3,-0.0 -2,-0.0 0.827 127.9 18.6 -44.7 -49.1 15.1 16.4 2.5 7 13 A T S S- 0 0 50 3,-0.0 3,-0.3 0, 0.0 -2,-0.1 -0.244 107.1 -92.1 -97.5-160.8 16.3 17.8 5.8 8 14 A G S S+ 0 0 72 1,-0.2 -2,-0.1 -2,-0.1 17,-0.1 0.280 96.3 110.4 -94.1 6.7 18.0 15.6 8.5 9 15 A T S S+ 0 0 32 1,-0.1 16,-1.8 15,-0.1 2,-0.4 0.782 78.1 34.6 -44.9 -41.6 14.5 14.9 10.0 10 16 A I E + B 0 24A 0 -3,-0.3 -5,-2.2 14,-0.2 2,-0.4 -0.986 65.4 176.7-132.2 126.0 14.3 11.2 8.9 11 17 A S E -AB 4 23A 32 12,-2.7 12,-3.1 -2,-0.4 2,-0.4 -0.982 10.5-162.8-127.3 137.0 17.1 8.7 8.6 12 18 A I E -AB 3 22A 0 -9,-2.7 -9,-2.7 -2,-0.4 2,-0.4 -0.984 7.3-168.5-118.7 141.7 17.0 5.0 7.7 13 19 A S E -AB 2 21A 39 8,-2.7 8,-2.9 -2,-0.4 2,-0.3 -0.985 21.4-124.1-133.2 123.7 19.9 2.6 8.4 14 20 A Q E + B 0 20A 74 -13,-2.8 6,-0.3 -2,-0.4 3,-0.1 -0.527 27.7 172.3 -73.6 124.2 20.3 -0.9 7.1 15 21 A L E S- 0 0 62 4,-3.2 2,-0.3 1,-0.4 5,-0.2 0.748 73.7 -24.2 -89.5 -42.5 20.7 -3.8 9.7 16 22 A N E > S- B 0 19A 37 3,-2.0 3,-1.1 0, 0.0 -1,-0.4 -0.913 87.9 -64.3-155.3-172.9 20.5 -6.5 7.1 17 23 A K T 3 S+ 0 0 76 -2,-0.3 3,-0.1 1,-0.3 -3,-0.0 0.772 132.8 18.5 -47.2 -36.7 19.0 -7.3 3.6 18 24 A N T 3 S+ 0 0 59 1,-0.1 17,-3.0 16,-0.0 2,-0.5 0.388 112.3 76.1-123.4 8.6 15.5 -6.9 4.8 19 25 A V E < +BC 16 34A 0 -3,-1.1 -4,-3.2 15,-0.2 -3,-2.0 -0.973 48.0 172.0-134.1 119.8 15.6 -4.9 8.1 20 26 A W E -BC 14 33A 9 13,-2.6 13,-2.8 -2,-0.5 2,-0.5 -0.923 27.0-131.7-120.8 149.7 16.2 -1.2 8.5 21 27 A V E -BC 13 32A 6 -8,-2.9 -8,-2.7 -2,-0.4 2,-0.4 -0.889 20.2-153.2 -91.2 128.2 16.1 1.1 11.5 22 28 A H E -BC 12 31A 0 9,-1.9 9,-2.5 -2,-0.5 2,-0.4 -0.897 11.5-171.4 -96.2 137.6 14.1 4.3 11.0 23 29 A T E -BC 11 30A 37 -12,-3.1 -12,-2.7 -2,-0.4 2,-0.3 -0.995 2.8-175.9-130.6 129.0 15.0 7.3 13.1 24 30 A E E BC 10 29A 1 5,-2.3 5,-1.1 -2,-0.4 -14,-0.2 -0.961 360.0 360.0-127.1 144.1 13.1 10.7 13.4 25 31 A L 0 0 76 -16,-1.8 -1,-0.1 -2,-0.3 -15,-0.1 0.829 360.0 360.0 -96.0 360.0 13.7 14.1 15.2 26 ! 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 27 39 A V 0 0 78 0, 0.0 2,-0.1 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 129.9 14.8 14.3 20.4 28 40 A P - 0 0 70 0, 0.0 2,-0.3 0, 0.0 -3,-0.2 -0.408 360.0-169.9 -79.8 157.2 15.5 11.2 18.3 29 41 A S E -C 24 0A 0 -5,-1.1 -5,-2.3 169,-0.1 2,-0.3 -0.992 7.3-147.9-145.9 137.3 13.2 8.1 18.1 30 42 A N E +C 23 0A 9 167,-3.0 2,-0.2 -2,-0.3 -7,-0.2 -0.822 22.9 151.7-110.8 152.3 13.7 4.7 16.5 31 43 A G E -C 22 0A 0 -9,-2.5 -9,-1.9 -2,-0.3 2,-0.3 -0.826 37.1-101.2-148.9-178.0 11.6 2.1 14.8 32 44 A L E -CD 21 43A 0 11,-1.8 11,-1.9 -11,-0.3 2,-0.5 -0.891 11.9-154.5-111.2 155.4 12.0 -0.7 12.2 33 45 A V E -CD 20 42A 0 -13,-2.8 -13,-2.6 -2,-0.3 2,-0.6 -0.998 15.6-160.1-117.7 122.2 11.2 -1.0 8.5 34 46 A L E -CD 19 41A 0 7,-3.0 7,-2.2 -2,-0.5 2,-1.0 -0.928 6.8-151.3-109.3 119.2 10.8 -4.5 7.4 35 47 A N E + D 0 40A 23 -17,-3.0 2,-0.2 -2,-0.6 5,-0.2 -0.803 30.7 169.8 -92.1 102.4 11.1 -5.2 3.7 36 48 A T E > - D 0 39A 6 3,-1.6 3,-0.9 -2,-1.0 88,-0.2 -0.677 48.7-112.9-112.6 170.3 8.9 -8.2 3.1 37 49 A S T 3 S+ 0 0 98 86,-0.4 87,-0.2 1,-0.2 3,-0.1 0.712 118.2 47.6 -75.5 -18.6 7.6 -9.9 -0.1 38 50 A K T 3 S- 0 0 65 1,-0.4 2,-0.3 85,-0.1 -1,-0.2 0.346 128.1 -68.0 -99.0 1.1 4.0 -8.8 0.8 39 51 A G E < -D 36 0A 4 -3,-0.9 -3,-1.6 84,-0.1 2,-0.4 -0.815 66.4 -52.4 139.4-179.4 4.8 -5.1 1.5 40 52 A L E -De 35 67A 0 26,-3.3 28,-2.5 -2,-0.3 29,-1.0 -0.755 44.5-163.7 -93.5 140.0 6.7 -3.0 4.1 41 53 A V E -De 34 69A 0 -7,-2.2 -7,-3.0 -2,-0.4 2,-0.4 -0.988 5.8-154.6-120.8 133.6 5.9 -3.4 7.7 42 54 A L E -De 33 70A 0 27,-2.3 29,-2.4 -2,-0.4 2,-0.7 -0.847 13.0-146.6-105.2 140.4 6.9 -0.8 10.3 43 55 A V E S-De 32 71A 0 -11,-1.9 -11,-1.8 -2,-0.4 29,-0.2 -0.966 81.7 -4.3 -96.3 111.7 7.6 -1.4 14.0 44 56 A D - 0 0 1 27,-2.9 -1,-0.2 -2,-0.7 28,-0.1 0.458 68.8-127.2 75.0 147.0 6.4 2.0 15.3 45 57 A S - 0 0 0 34,-1.2 2,-0.3 1,-0.2 35,-0.1 0.336 40.3 -95.0 -89.0-141.9 5.1 5.2 13.6 46 58 A S - 0 0 0 2,-0.2 36,-0.7 33,-0.1 35,-0.2 -0.808 39.9 -77.4-137.8-176.8 6.6 8.6 14.4 47 59 A W S S- 0 0 82 -2,-0.3 2,-0.2 34,-0.2 32,-0.1 0.750 104.8 -8.1 -47.3 -44.0 6.0 11.6 16.6 48 60 A D S > S- 0 0 74 30,-0.1 4,-2.0 34,-0.1 34,-0.2 -0.847 79.7 -88.2-148.3 179.7 3.2 13.1 14.6 49 61 A D H > S+ 0 0 42 32,-0.3 4,-2.8 -2,-0.2 5,-0.3 0.878 118.8 58.7 -69.7 -38.0 1.3 12.7 11.3 50 62 A K H > S+ 0 0 69 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.945 112.7 38.7 -55.1 -51.8 3.7 15.0 9.3 51 63 A L H > S+ 0 0 25 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.873 114.5 54.9 -68.9 -40.9 6.7 12.8 10.1 52 64 A T H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.939 109.5 46.5 -58.4 -49.4 4.7 9.6 9.7 53 65 A K H X S+ 0 0 77 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.909 113.2 49.6 -55.6 -46.5 3.6 10.6 6.2 54 66 A E H X S+ 0 0 73 -4,-1.9 4,-2.0 -5,-0.3 -1,-0.2 0.884 111.5 48.8 -67.0 -37.9 7.1 11.6 5.3 55 67 A L H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 5,-0.3 0.942 111.9 48.7 -62.4 -46.3 8.5 8.2 6.6 56 68 A I H X S+ 0 0 0 -4,-2.6 4,-3.0 1,-0.2 5,-0.3 0.959 113.4 47.8 -62.2 -48.2 5.9 6.2 4.7 57 69 A E H X S+ 0 0 97 -4,-2.6 4,-2.0 -5,-0.2 -1,-0.2 0.894 109.6 52.1 -62.2 -40.1 6.6 8.1 1.5 58 70 A M H X S+ 0 0 30 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.956 115.2 40.4 -61.7 -46.8 10.4 7.8 1.8 59 71 A V H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 5,-0.4 0.891 112.2 55.0 -74.3 -34.5 10.2 4.0 2.3 60 72 A E H X>S+ 0 0 25 -4,-3.0 4,-1.4 -5,-0.3 5,-0.8 0.951 111.8 45.0 -63.2 -42.4 7.5 3.4 -0.3 61 73 A K H <5S+ 0 0 166 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.923 117.5 42.8 -64.1 -49.9 9.5 5.2 -2.9 62 74 A K H <5S+ 0 0 96 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.914 122.8 34.8 -63.3 -49.3 12.8 3.5 -2.1 63 75 A F H <5S- 0 0 28 -4,-2.8 -1,-0.2 2,-0.2 -2,-0.2 0.559 100.1-133.4 -88.4 -11.3 11.6 -0.2 -1.7 64 76 A Q T <5S+ 0 0 155 -4,-1.4 2,-0.3 -5,-0.4 -3,-0.2 0.908 70.9 90.9 59.8 47.5 9.0 0.2 -4.4 65 77 A K S > S- 0 0 33 1,-0.1 4,-2.6 4,-0.0 3,-2.1 -0.481 80.0-103.6 -79.5 160.9 2.7 7.6 23.9 77 89 A A H 3> S+ 0 0 43 1,-0.3 4,-2.2 2,-0.2 5,-0.2 0.843 116.9 60.4 -55.1 -41.9 3.0 10.3 21.1 78 90 A D H 34 S+ 0 0 14 1,-0.2 -1,-0.3 2,-0.2 -30,-0.1 0.717 119.0 30.8 -58.3 -20.7 6.4 9.1 19.8 79 91 A R H <4 S+ 0 0 0 -3,-2.1 -34,-1.2 -32,-0.1 -2,-0.2 0.778 132.9 25.5-105.9 -43.0 4.8 5.8 19.0 80 92 A I H >< S+ 0 0 0 -4,-2.6 3,-2.3 1,-0.1 -3,-0.2 0.485 86.3 105.0-104.6 1.2 1.2 6.5 18.2 81 93 A G T 3< S+ 0 0 8 -4,-2.2 3,-0.4 -5,-0.4 -32,-0.3 0.724 81.4 51.2 -60.8 -24.3 1.3 10.1 17.0 82 94 A G T 3> S+ 0 0 0 -36,-0.7 4,-2.0 -34,-0.2 3,-0.4 0.250 74.3 112.5 -94.0 15.9 0.9 9.1 13.3 83 95 A I H <> S+ 0 0 3 -3,-2.3 4,-2.7 1,-0.2 5,-0.2 0.826 70.8 57.6 -58.4 -36.9 -2.2 6.9 13.9 84 96 A K H > S+ 0 0 104 -3,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.912 108.0 49.1 -59.0 -47.9 -4.6 9.2 12.0 85 97 A T H > S+ 0 0 0 -3,-0.4 4,-1.7 2,-0.2 -2,-0.2 0.904 109.9 50.6 -58.7 -45.8 -2.4 8.8 9.0 86 98 A L H X>S+ 0 0 0 -4,-2.0 5,-2.4 1,-0.2 4,-0.8 0.959 112.5 46.2 -57.2 -52.6 -2.2 5.1 9.2 87 99 A K H ><5S+ 0 0 100 -4,-2.7 3,-0.9 1,-0.2 -2,-0.2 0.913 112.2 48.7 -61.8 -40.8 -6.0 4.7 9.5 88 100 A E H 3<5S+ 0 0 109 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.823 112.6 49.5 -76.6 -20.6 -6.8 7.1 6.6 89 101 A R H 3<5S- 0 0 94 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.535 115.5-112.5 -91.5 -2.8 -4.3 5.3 4.3 90 102 A G T <<5 + 0 0 64 -3,-0.9 2,-0.5 -4,-0.8 -3,-0.2 0.804 64.6 150.8 76.6 22.4 -5.7 1.8 5.1 91 103 A I < - 0 0 8 -5,-2.4 2,-0.3 -6,-0.2 -1,-0.3 -0.814 49.3-122.5 -85.6 123.2 -2.5 0.8 7.0 92 104 A K E -f 69 0A 117 -24,-2.0 -22,-2.3 -2,-0.5 2,-0.7 -0.570 21.4-154.7 -73.9 134.9 -3.3 -1.8 9.6 93 105 A A E -f 70 0A 3 -2,-0.3 19,-3.3 -24,-0.2 20,-0.3 -0.897 11.3-160.1-117.1 97.1 -2.2 -0.5 13.0 94 106 A H E +f 71 0A 14 -24,-2.9 -22,-2.8 -2,-0.7 2,-0.3 -0.537 24.4 140.8 -80.1 142.8 -1.5 -3.5 15.4 95 107 A S - 0 0 0 -2,-0.2 20,-2.6 -24,-0.2 19,-0.4 -0.979 51.5 -87.3-161.5 169.7 -1.4 -3.2 19.2 96 108 A T B > -g 115 0B 10 -24,-0.4 4,-2.1 -2,-0.3 17,-0.3 -0.395 44.3-110.0 -73.2 164.7 -2.4 -4.9 22.3 97 109 A A H > S+ 0 0 63 18,-0.7 4,-2.5 16,-0.4 5,-0.2 0.877 120.3 54.8 -58.4 -38.3 -5.9 -4.2 23.7 98 110 A L H > S+ 0 0 42 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.918 106.6 49.5 -70.0 -42.7 -4.3 -2.2 26.5 99 111 A T H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.929 111.8 49.3 -60.9 -40.8 -2.5 0.0 24.1 100 112 A A H X S+ 0 0 4 -4,-2.1 4,-3.1 2,-0.2 -2,-0.2 0.923 110.8 49.5 -62.0 -43.0 -5.7 0.6 22.2 101 113 A E H X S+ 0 0 127 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.907 113.2 46.3 -64.5 -46.0 -7.6 1.5 25.4 102 114 A L H X S+ 0 0 22 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.908 110.1 54.5 -64.0 -40.5 -4.9 3.9 26.5 103 115 A A H <>S+ 0 0 0 -4,-2.7 5,-2.5 -5,-0.2 3,-0.4 0.961 111.9 43.8 -55.2 -51.6 -4.8 5.4 23.0 104 116 A K H ><5S+ 0 0 139 -4,-3.1 3,-1.4 1,-0.2 -2,-0.2 0.880 110.0 56.0 -61.2 -40.3 -8.6 6.0 23.2 105 117 A K H 3<5S+ 0 0 158 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.852 109.3 47.9 -58.3 -35.3 -8.3 7.3 26.8 106 118 A N T 3<5S- 0 0 100 -4,-2.0 -1,-0.2 -3,-0.4 -2,-0.2 0.208 124.1-100.9 -98.8 11.6 -5.7 9.9 25.6 107 119 A G T < 5S+ 0 0 70 -3,-1.4 2,-0.2 1,-0.3 -3,-0.2 0.563 77.5 132.0 86.5 14.2 -7.8 11.1 22.5 108 120 A Y < - 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