==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-NOV-06 2NZF . COMPND 2 MOLECULE: BETA-LACTAMASE II; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR F.J.MEDRANO MARTIN,A.J.VILA,J.M.GONZALEZ . 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) . 154 71.6 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 . 43 20.0 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 . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 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 . 19 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 7.9 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 1 0 0 2 0 0 0 0 1 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 0 114 0, 0.0 13,-1.1 0, 0.0 2,-0.8 0.000 360.0 360.0 360.0 78.0 0.4 2.3 29.5 2 8 A V E -A 13 0A 88 11,-0.2 2,-0.7 9,-0.1 11,-0.3 -0.790 360.0-171.6 -94.2 104.5 2.1 5.5 28.2 3 9 A I E -A 12 0A 52 9,-2.9 9,-2.4 -2,-0.8 2,-0.2 -0.853 8.3-174.5 -95.8 108.2 4.7 7.0 30.6 4 10 A K E -A 11 0A 131 -2,-0.7 7,-0.2 7,-0.3 5,-0.0 -0.567 17.6-125.6 -91.8 165.7 5.9 10.4 29.3 5 11 A N - 0 0 30 5,-1.9 -1,-0.2 -2,-0.2 7,-0.0 0.097 44.1 -63.8 -93.2-153.5 8.7 12.4 31.0 6 12 A E S S+ 0 0 185 1,-0.2 -2,-0.1 2,-0.1 0, 0.0 0.957 135.3 22.8 -53.5 -54.3 9.1 15.9 32.5 7 13 A T S S- 0 0 106 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.536 100.7-118.4 -96.1 -17.4 8.6 17.5 29.1 8 14 A G S S+ 0 0 20 2,-0.3 17,-0.1 -5,-0.0 -2,-0.1 0.455 86.0 114.9 77.4 1.8 6.7 14.9 27.1 9 15 A T S S+ 0 0 39 1,-0.1 16,-1.8 15,-0.1 2,-0.4 0.829 77.0 45.6 -66.9 -32.9 9.7 14.8 24.6 10 16 A I E S+ B 0 24A 0 14,-0.2 -5,-1.9 45,-0.1 2,-0.3 -0.931 71.4 172.3-110.7 137.5 10.2 11.2 25.7 11 17 A S E -AB 4 23A 16 12,-2.0 12,-2.1 -2,-0.4 2,-0.4 -0.995 11.5-166.1-138.2 143.8 7.4 8.7 26.0 12 18 A I E -AB 3 22A 0 -9,-2.4 -9,-2.9 -2,-0.3 2,-0.4 -0.996 4.1-173.1-127.8 135.5 7.4 4.9 26.7 13 19 A S E -AB 2 21A 33 8,-1.8 8,-2.9 -2,-0.4 -11,-0.2 -0.986 26.4-115.6-127.7 143.9 4.5 2.5 26.2 14 20 A Q E + B 0 20A 73 -13,-1.1 6,-0.3 -2,-0.4 3,-0.1 -0.427 26.3 176.3 -74.6 137.8 4.3 -1.1 27.2 15 21 A L E S- 0 0 58 4,-3.3 2,-0.3 1,-0.5 5,-0.2 0.595 76.7 -23.9-105.0 -32.4 4.0 -3.8 24.6 16 22 A N E > S- B 0 19A 33 3,-1.9 3,-0.9 1,-0.0 -1,-0.5 -0.948 88.0 -64.6-161.2 179.0 4.3 -6.5 27.2 17 23 A K T 3 S+ 0 0 148 -2,-0.3 -1,-0.0 1,-0.2 3,-0.0 0.843 132.7 20.0 -33.0 -45.4 5.6 -7.2 30.7 18 24 A N T 3 S+ 0 0 26 1,-0.1 18,-3.1 17,-0.0 2,-0.4 0.338 112.3 70.3-119.8 5.9 9.2 -6.7 29.5 19 25 A V E < +BC 16 35A 0 -3,-0.9 -4,-3.3 16,-0.2 -3,-1.9 -0.992 50.0 172.9-135.1 125.8 9.1 -4.7 26.3 20 26 A W E -BC 14 34A 10 14,-2.4 14,-2.6 -2,-0.4 2,-0.5 -0.903 28.2-125.1-126.5 160.7 8.3 -1.1 25.9 21 27 A V E -BC 13 33A 4 -8,-2.9 -8,-1.8 -2,-0.3 2,-0.4 -0.907 20.6-155.1-102.2 128.3 8.5 1.3 23.0 22 28 A H E -BC 12 32A 0 10,-2.0 10,-1.9 -2,-0.5 2,-0.4 -0.886 12.8-177.7-102.8 144.6 10.4 4.4 23.4 23 29 A T E -BC 11 31A 29 -12,-2.1 -12,-2.0 -2,-0.4 2,-0.4 -0.991 4.5-173.6-140.3 126.9 9.6 7.4 21.3 24 30 A E E -BC 10 30A 0 6,-1.6 6,-1.7 -2,-0.4 2,-0.3 -0.960 24.1-128.7-120.4 140.6 11.3 10.8 21.3 25 31 A L E C 0 29A 89 -16,-1.8 23,-0.1 -2,-0.4 -2,-0.0 -0.712 360.0 360.0 -82.6 138.0 10.2 13.8 19.4 26 32 A G 0 0 69 2,-1.0 -1,-0.1 -2,-0.3 21,-0.0 -0.043 360.0 360.0-115.1 360.0 13.2 15.2 17.4 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 0 124 0, 0.0 -2,-1.0 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 105.3 9.1 13.8 13.8 29 40 A P E -C 25 0A 52 0, 0.0 2,-0.4 0, 0.0 -4,-0.2 -0.438 360.0-158.9 -78.2 156.1 8.7 11.1 16.4 30 41 A S E -C 24 0A 5 -6,-1.7 -6,-1.6 169,-0.1 2,-0.3 -0.996 6.0-150.4-134.1 133.5 11.2 8.2 16.4 31 42 A N E +C 23 0A 11 167,-3.3 2,-0.3 -2,-0.4 -8,-0.2 -0.736 24.0 150.2-105.1 162.3 10.7 4.8 18.0 32 43 A G E -C 22 0A 0 -10,-1.9 -10,-2.0 -2,-0.3 2,-0.3 -0.855 39.4-101.0-163.6-176.1 12.9 2.1 19.5 33 44 A L E -CD 21 44A 0 11,-1.7 11,-1.9 -12,-0.3 2,-0.5 -0.868 11.6-151.4-115.8 151.3 12.4 -0.5 22.2 34 45 A V E -CD 20 43A 0 -14,-2.6 -14,-2.4 -2,-0.3 2,-0.6 -0.999 18.1-158.7-117.7 123.3 13.4 -0.7 25.9 35 46 A L E -CD 19 42A 0 7,-3.2 7,-1.9 -2,-0.5 2,-0.9 -0.908 4.8-152.1-106.7 116.1 13.9 -4.4 26.9 36 47 A N E + D 0 41A 18 -18,-3.1 2,-0.2 -2,-0.6 5,-0.2 -0.820 28.1 171.1 -92.5 106.3 13.6 -5.1 30.6 37 48 A T E > - D 0 40A 1 3,-1.8 3,-0.8 -2,-0.9 88,-0.2 -0.670 48.9-111.1-113.1 167.0 15.8 -8.0 31.2 38 49 A S T 3 S+ 0 0 66 86,-0.3 87,-0.2 -2,-0.2 3,-0.1 0.604 119.7 45.8 -71.5 -9.6 17.0 -9.7 34.4 39 50 A K T 3 S- 0 0 147 1,-0.4 2,-0.2 85,-0.2 -1,-0.2 0.413 126.0 -62.8-112.7 -0.8 20.5 -8.4 33.7 40 51 A G E < -D 37 0A 4 -3,-0.8 -3,-1.8 84,-0.1 -1,-0.4 -0.838 65.3 -52.5 142.7 174.9 19.7 -4.8 32.7 41 52 A L E -De 36 68A 0 26,-3.0 28,-2.8 -2,-0.2 29,-1.1 -0.703 44.4-164.6 -85.5 133.7 17.9 -2.5 30.3 42 53 A V E -De 35 70A 0 -7,-1.9 -7,-3.2 -2,-0.4 2,-0.5 -0.993 6.3-152.8-116.6 130.7 18.6 -3.1 26.6 43 54 A L E -De 34 71A 0 27,-2.7 29,-3.1 -2,-0.4 2,-1.0 -0.902 12.0-150.5-103.1 131.9 17.7 -0.5 24.0 44 55 A V E S-De 33 72A 0 -11,-1.9 -11,-1.7 -2,-0.5 29,-0.2 -0.896 86.9 -13.1 -91.5 104.2 16.9 -1.2 20.5 45 56 A D S S- 0 0 4 27,-2.5 -1,-0.3 -2,-1.0 -12,-0.2 0.544 71.7-141.4 72.7 135.0 18.1 2.2 19.2 46 57 A S - 0 0 3 34,-0.5 2,-0.2 1,-0.2 36,-0.1 0.180 43.0 -64.7 -94.6-134.6 18.8 5.1 21.5 47 58 A S - 0 0 0 2,-0.2 36,-0.8 34,-0.1 -1,-0.2 -0.598 43.4 -87.4-125.7-179.6 17.9 8.6 20.4 48 59 A W S S- 0 0 47 -2,-0.2 2,-0.3 34,-0.2 34,-0.2 0.755 102.8 -6.9 -53.9 -35.6 18.5 11.5 17.8 49 60 A D S > S- 0 0 71 33,-0.2 4,-1.9 30,-0.1 34,-0.3 -0.881 81.5 -83.7-151.2-179.3 21.3 12.9 19.8 50 61 A D H > S+ 0 0 43 32,-0.5 4,-3.0 -2,-0.3 5,-0.3 0.906 118.6 57.2 -60.3 -41.9 23.3 12.9 23.0 51 62 A K H > S+ 0 0 146 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.911 114.2 34.6 -59.6 -48.9 20.8 15.1 24.9 52 63 A L H > S+ 0 0 20 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.719 115.0 58.0 -83.0 -26.3 17.8 12.9 24.4 53 64 A T H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.940 108.8 45.3 -65.8 -47.5 19.8 9.7 24.6 54 65 A K H X S+ 0 0 67 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.936 114.9 49.5 -56.7 -48.0 21.0 10.7 28.1 55 66 A E H X S+ 0 0 44 -4,-1.9 4,-2.7 -5,-0.3 -2,-0.2 0.895 111.6 48.1 -60.6 -44.9 17.4 11.7 29.0 56 67 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 5,-0.2 0.919 112.2 48.2 -55.3 -53.6 16.0 8.4 27.7 57 68 A I H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 5,-0.3 0.948 114.5 47.5 -54.6 -45.6 18.7 6.3 29.6 58 69 A E H X S+ 0 0 94 -4,-2.6 4,-2.3 1,-0.2 5,-0.2 0.920 110.0 50.9 -67.2 -45.9 17.9 8.3 32.7 59 70 A M H X S+ 0 0 26 -4,-2.7 4,-2.1 -5,-0.2 -1,-0.2 0.884 116.4 40.6 -57.4 -43.8 14.2 8.0 32.4 60 71 A V H X S+ 0 0 0 -4,-2.3 4,-3.0 2,-0.2 5,-0.3 0.834 112.3 53.6 -80.6 -32.0 14.3 4.2 32.0 61 72 A E H X>S+ 0 0 23 -4,-3.1 4,-1.5 -5,-0.2 5,-0.6 0.937 114.0 44.2 -62.4 -42.4 17.1 3.5 34.6 62 73 A K H <5S+ 0 0 164 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.954 118.1 43.5 -64.4 -50.0 14.9 5.4 37.1 63 74 A K H <5S+ 0 0 95 -4,-2.1 -2,-0.2 -5,-0.2 -3,-0.2 0.919 124.5 32.3 -63.3 -46.4 11.7 3.7 36.1 64 75 A F H <5S- 0 0 26 -4,-3.0 -1,-0.2 2,-0.2 -2,-0.2 0.551 96.0-133.6 -95.4 -9.8 13.0 0.2 35.8 65 76 A Q T <5S+ 0 0 156 -4,-1.5 2,-0.3 -5,-0.3 -3,-0.2 0.883 72.4 95.7 60.7 45.0 15.6 0.4 38.5 66 77 A K S > S- 0 0 33 1,-0.1 3,-3.3 2,-0.1 4,-2.6 -0.294 74.1-107.3 -57.8 149.0 22.2 7.8 10.2 78 89 A A H 3> S+ 0 0 54 1,-0.3 4,-1.9 2,-0.2 -1,-0.1 0.823 120.8 56.7 -42.5 -40.4 22.8 10.8 12.5 79 90 A D H 34 S+ 0 0 39 1,-0.2 -1,-0.3 2,-0.2 -30,-0.1 0.528 116.0 35.8 -77.6 0.5 19.4 10.2 14.2 80 91 A H H <4 S+ 0 0 5 -3,-3.3 -34,-0.5 -32,-0.1 3,-0.2 0.689 127.1 34.7-114.6 -38.4 20.4 6.6 15.1 81 92 A I H >< S+ 0 0 0 -4,-2.6 3,-2.6 1,-0.1 4,-0.2 0.583 91.0 98.3 -91.1 -14.2 24.1 7.0 15.8 82 93 A G T 3< S+ 0 0 10 -4,-1.9 -32,-0.5 -5,-0.5 3,-0.4 0.747 83.2 47.5 -57.3 -32.5 23.8 10.6 17.4 83 94 A G T 3> S+ 0 0 0 -36,-0.8 4,-1.8 -34,-0.3 3,-0.5 0.245 78.8 109.6 -87.6 15.7 23.8 9.4 21.0 84 95 A I H <> S+ 0 0 2 -3,-2.6 4,-2.7 1,-0.2 5,-0.2 0.849 73.4 56.6 -59.9 -36.1 26.8 7.2 20.4 85 96 A K H > S+ 0 0 110 -3,-0.4 4,-1.7 -4,-0.2 -1,-0.2 0.873 106.8 49.0 -65.0 -41.2 29.1 9.4 22.5 86 97 A T H > S+ 0 0 0 -3,-0.5 4,-1.4 2,-0.2 -1,-0.2 0.902 112.5 48.4 -61.5 -46.7 26.7 9.2 25.5 87 98 A L H ><>S+ 0 0 0 -4,-1.8 5,-2.8 1,-0.2 3,-0.6 0.960 112.6 46.8 -63.9 -52.7 26.6 5.4 25.3 88 99 A K H ><5S+ 0 0 103 -4,-2.7 3,-0.5 1,-0.2 -1,-0.2 0.829 112.1 49.7 -59.6 -35.7 30.4 4.9 25.0 89 100 A E H 3<5S+ 0 0 107 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.770 112.2 47.6 -75.7 -24.3 31.2 7.2 27.8 90 101 A R T <<5S- 0 0 90 -4,-1.4 -1,-0.2 -3,-0.6 -2,-0.2 0.386 117.3-111.0 -95.0 -0.4 28.7 5.5 30.2 91 102 A G T < 5 + 0 0 60 -3,-0.5 2,-0.6 -4,-0.5 -3,-0.2 0.808 64.3 154.3 74.1 27.5 30.0 2.1 29.2 92 103 A I < - 0 0 7 -5,-2.8 2,-0.3 -6,-0.2 -1,-0.3 -0.824 47.0-122.6 -90.5 122.7 26.8 1.2 27.4 93 104 A K E -f 70 0A 107 -24,-2.5 -22,-3.0 -2,-0.6 2,-0.8 -0.520 22.0-154.3 -71.0 126.0 27.7 -1.4 24.8 94 105 A A E -f 71 0A 4 -2,-0.3 19,-3.9 -24,-0.2 20,-0.3 -0.849 10.0-160.7-110.7 105.3 26.6 -0.2 21.4 95 106 A H E +f 72 0A 11 -24,-3.7 -22,-3.2 -2,-0.8 2,-0.3 -0.574 25.0 139.7 -89.2 144.0 25.9 -3.0 19.1 96 107 A S - 0 0 0 -2,-0.3 20,-2.6 -24,-0.2 19,-0.5 -0.956 51.5 -85.9-163.1 167.1 25.9 -2.6 15.3 97 108 A T B > -g 116 0B 11 -24,-0.3 4,-1.9 -2,-0.3 17,-0.3 -0.385 43.0-109.4 -70.3 162.4 26.9 -4.3 12.2 98 109 A A H > S+ 0 0 64 18,-0.8 4,-2.4 16,-0.3 5,-0.1 0.892 122.1 53.4 -53.6 -40.9 30.4 -3.8 10.8 99 110 A L H > S+ 0 0 48 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.896 106.9 47.6 -68.9 -43.2 28.8 -1.8 8.1 100 111 A T H > S+ 0 0 0 41,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.914 113.8 49.2 -59.4 -42.4 26.9 0.6 10.4 101 112 A A H X S+ 0 0 3 -4,-1.9 4,-3.0 2,-0.2 -2,-0.2 0.910 110.3 50.2 -66.3 -45.7 30.0 1.1 12.4 102 113 A E H X S+ 0 0 123 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.883 113.6 45.7 -56.4 -47.9 32.1 1.8 9.3 103 114 A L H X S+ 0 0 20 -4,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.842 111.8 52.0 -60.8 -44.4 29.5 4.3 8.1 104 115 A A H <>S+ 0 0 0 -4,-2.3 5,-2.8 2,-0.2 -2,-0.2 0.936 112.0 46.3 -61.1 -50.7 29.3 5.9 11.6 105 116 A K H ><5S+ 0 0 133 -4,-3.0 3,-1.8 1,-0.2 -2,-0.2 0.927 110.8 51.7 -58.2 -43.0 33.1 6.2 11.6 106 117 A K H 3<5S+ 0 0 155 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.816 107.5 54.1 -67.1 -27.9 33.2 7.7 8.0 107 118 A N T 3<5S- 0 0 97 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.304 126.0-103.6 -90.0 11.2 30.5 10.2 9.1 108 119 A G T < 5S+ 0 0 70 -3,-1.8 2,-0.3 1,-0.3 -3,-0.2 0.672 77.6 133.7 82.1 15.7 32.8 11.3 12.0 109 120 A Y < - 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