==== 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 21-NOV-06 2NYP . 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) . 9408.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 153 71.2 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 . 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 . 20 9.3 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 . 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 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 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 0 115 0, 0.0 13,-1.6 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 98.7 0.5 2.5 29.6 2 8 A V E -A 13 0A 97 11,-0.2 2,-0.7 9,-0.0 11,-0.2 -0.907 360.0-172.5-113.1 107.8 2.2 5.7 28.4 3 9 A I E -A 12 0A 53 9,-3.0 9,-2.1 -2,-0.6 2,-0.2 -0.885 7.4-170.7-100.5 110.6 4.9 7.3 30.7 4 10 A K E -A 11 0A 115 -2,-0.7 7,-0.2 7,-0.2 2,-0.0 -0.551 18.9-122.9 -87.6 162.7 6.1 10.7 29.4 5 11 A N - 0 0 26 5,-2.0 -1,-0.1 -2,-0.2 51,-0.0 -0.081 44.6 -75.8 -85.2-164.7 9.1 12.5 31.0 6 12 A E S S+ 0 0 194 1,-0.2 -2,-0.1 2,-0.1 -1,-0.0 0.911 131.7 34.6 -56.1 -46.0 9.2 16.0 32.5 7 13 A T S S- 0 0 103 1,-0.0 -1,-0.2 3,-0.0 -3,-0.0 0.660 101.0-122.5 -89.3 -21.0 9.1 17.7 29.0 8 14 A G S S+ 0 0 15 2,-0.3 17,-0.1 17,-0.0 -2,-0.1 0.370 85.3 114.6 83.7 -3.0 7.0 15.3 27.0 9 15 A T S S+ 0 0 38 1,-0.1 16,-2.1 15,-0.1 2,-0.4 0.826 75.1 44.0 -61.9 -35.8 10.0 15.0 24.7 10 16 A I E + B 0 24A 0 14,-0.2 -5,-2.0 45,-0.0 2,-0.3 -0.946 69.4 176.1-120.8 135.5 10.4 11.3 25.7 11 17 A S E -AB 4 23A 16 12,-2.2 12,-2.8 -2,-0.4 2,-0.4 -0.996 11.2-165.3-141.4 139.8 7.6 8.8 26.0 12 18 A I E -AB 3 22A 0 -9,-2.1 -9,-3.0 -2,-0.3 2,-0.4 -0.987 3.4-172.4-129.8 124.7 7.4 5.1 26.7 13 19 A S E -AB 2 21A 35 8,-2.0 8,-3.0 -2,-0.4 2,-0.2 -0.963 26.5-120.6-115.8 134.9 4.4 2.8 26.2 14 20 A Q E + B 0 20A 71 -13,-1.6 6,-0.3 -2,-0.4 3,-0.1 -0.504 25.5 178.9 -75.1 133.0 4.4 -0.8 27.4 15 21 A L E S- 0 0 61 4,-3.2 2,-0.3 1,-0.4 5,-0.2 0.785 73.0 -25.3 -94.8 -42.3 4.0 -3.6 24.9 16 22 A N E > S- B 0 19A 30 3,-1.9 3,-1.0 0, 0.0 -1,-0.4 -0.917 88.4 -62.1-154.8-179.3 4.2 -6.3 27.5 17 23 A K T 3 S+ 0 0 142 -2,-0.3 3,-0.0 1,-0.2 -3,-0.0 0.789 132.8 16.6 -32.8 -44.0 5.7 -7.1 30.9 18 24 A N T 3 S+ 0 0 36 1,-0.1 18,-3.0 17,-0.0 2,-0.5 0.341 111.6 76.7-124.9 4.1 9.2 -6.6 29.6 19 25 A V E < +BC 16 35A 0 -3,-1.0 -4,-3.2 16,-0.2 -3,-1.9 -0.975 50.0 174.9-127.5 127.2 9.1 -4.7 26.3 20 26 A W E -BC 14 34A 11 14,-2.9 14,-3.0 -2,-0.5 2,-0.5 -0.965 26.8-130.4-128.0 147.8 8.5 -1.1 25.9 21 27 A V E -BC 13 33A 2 -8,-3.0 -8,-2.0 -2,-0.4 2,-0.4 -0.813 20.1-158.1 -89.5 126.7 8.4 1.3 23.1 22 28 A H E -BC 12 32A 0 10,-2.0 10,-2.2 -2,-0.5 2,-0.4 -0.902 10.9-174.9-100.7 138.6 10.4 4.4 23.5 23 29 A T E -BC 11 31A 33 -12,-2.8 -12,-2.2 -2,-0.4 2,-0.4 -0.990 2.7-172.1-136.7 123.6 9.5 7.4 21.4 24 30 A E E -BC 10 30A 0 6,-2.0 6,-2.7 -2,-0.4 2,-0.4 -0.960 22.6-132.3-119.0 140.1 11.3 10.7 21.2 25 31 A L E C 0 29A 86 -16,-2.1 23,-0.0 -2,-0.4 -2,-0.0 -0.752 360.0 360.0 -81.1 128.6 10.4 13.9 19.4 26 32 A G 0 0 65 2,-1.1 -1,-0.1 -2,-0.4 21,-0.0 0.493 360.0 360.0-116.3 360.0 13.4 15.2 17.5 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 0 119 0, 0.0 -2,-1.1 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 119.6 9.3 13.9 14.2 29 40 A P E -C 25 0A 54 0, 0.0 2,-0.4 0, 0.0 -4,-0.2 -0.541 360.0-161.8 -82.9 132.2 8.9 11.0 16.6 30 41 A S E -C 24 0A 1 -6,-2.7 -6,-2.0 -2,-0.3 2,-0.3 -0.881 9.6-145.4-107.5 141.9 11.4 8.2 16.4 31 42 A N E +C 23 0A 7 167,-3.1 2,-0.3 -2,-0.4 -8,-0.2 -0.804 26.4 152.3-105.6 154.4 10.7 4.8 18.0 32 43 A G E -C 22 0A 0 -10,-2.2 -10,-2.0 -2,-0.3 2,-0.3 -0.859 36.7-104.2-153.1-176.2 13.0 2.3 19.7 33 44 A L E -CD 21 44A 0 11,-2.0 11,-2.4 -2,-0.3 2,-0.4 -0.883 10.1-153.1-117.0 154.1 12.5 -0.4 22.3 34 45 A V E -CD 20 43A 0 -14,-3.0 -14,-2.9 -2,-0.3 2,-0.7 -1.000 16.0-159.8-115.9 125.4 13.4 -0.7 26.0 35 46 A L E -CD 19 42A 0 7,-2.9 7,-2.2 -2,-0.4 2,-0.9 -0.933 5.6-152.5-110.6 111.5 13.9 -4.3 27.0 36 47 A N E + D 0 41A 21 -18,-3.0 2,-0.3 -2,-0.7 5,-0.2 -0.788 29.5 171.0 -84.4 107.4 13.5 -4.8 30.7 37 48 A T E > - D 0 40A 1 3,-1.5 3,-1.3 -2,-0.9 88,-0.2 -0.765 49.1-111.2-118.7 167.2 15.7 -7.8 31.3 38 49 A S T 3 S+ 0 0 69 86,-0.3 87,-0.2 -2,-0.3 3,-0.1 0.587 119.5 48.0 -73.1 -10.1 16.9 -9.6 34.5 39 50 A K T 3 S- 0 0 142 1,-0.5 -1,-0.3 85,-0.2 2,-0.2 0.313 126.9 -71.2-110.1 4.2 20.5 -8.3 33.7 40 51 A G E < -D 37 0A 4 -3,-1.3 -3,-1.5 84,-0.1 -1,-0.5 -0.755 66.4 -47.1 131.2-179.6 19.6 -4.7 32.9 41 52 A L E -De 36 68A 0 26,-3.1 28,-2.8 -2,-0.2 29,-1.2 -0.669 43.6-163.0 -90.6 140.9 17.9 -2.6 30.3 42 53 A V E -De 35 70A 0 -7,-2.2 -7,-2.9 -2,-0.3 2,-0.4 -0.990 7.5-152.1-123.2 129.3 18.6 -3.0 26.6 43 54 A L E -De 34 71A 0 27,-2.9 29,-2.4 -2,-0.4 2,-0.8 -0.848 10.4-149.9 -99.9 138.4 17.7 -0.4 24.1 44 55 A V E S-De 33 72A 0 -11,-2.4 -11,-2.0 -2,-0.4 -22,-0.2 -0.953 84.9 -15.0-101.4 104.5 16.9 -1.1 20.6 45 56 A D S S- 0 0 2 27,-3.1 -1,-0.3 -2,-0.8 -12,-0.2 0.504 71.3-142.2 71.3 141.6 18.1 2.2 19.2 46 57 A S - 0 0 1 34,-0.6 2,-0.2 1,-0.2 36,-0.1 0.118 39.6 -68.5-101.5-131.4 18.8 5.2 21.4 47 58 A S - 0 0 0 2,-0.2 36,-0.8 -2,-0.1 -1,-0.2 -0.633 42.5 -82.7-131.2-179.5 17.9 8.7 20.3 48 59 A W S S- 0 0 70 -2,-0.2 2,-0.3 34,-0.2 32,-0.1 0.722 102.6 -10.5 -53.5 -33.5 18.6 11.7 17.9 49 60 A D S > S- 0 0 70 30,-0.1 4,-2.4 34,-0.1 34,-0.3 -0.922 80.7 -84.3-159.2-179.9 21.5 13.1 19.9 50 61 A D H > S+ 0 0 44 32,-0.5 4,-3.3 -2,-0.3 5,-0.2 0.860 119.1 58.1 -66.6 -36.9 23.3 12.8 23.2 51 62 A K H > S+ 0 0 145 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.948 114.0 36.6 -60.3 -51.2 21.0 15.1 25.1 52 63 A L H > S+ 0 0 16 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.825 115.2 55.2 -70.4 -35.4 17.9 13.0 24.3 53 64 A T H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.950 109.1 48.3 -64.5 -46.5 19.8 9.8 24.7 54 65 A K H X S+ 0 0 76 -4,-3.3 4,-2.6 1,-0.2 5,-0.2 0.928 113.0 47.6 -55.1 -48.1 21.0 10.8 28.2 55 66 A E H X S+ 0 0 50 -4,-2.0 4,-2.6 -5,-0.2 -1,-0.2 0.910 112.4 50.8 -64.0 -37.6 17.4 11.8 29.1 56 67 A L H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 5,-0.2 0.954 112.6 44.0 -61.2 -53.9 16.1 8.4 27.7 57 68 A I H X S+ 0 0 0 -4,-2.7 4,-3.2 1,-0.2 5,-0.3 0.921 114.5 49.9 -58.9 -47.6 18.6 6.4 29.6 58 69 A E H X S+ 0 0 93 -4,-2.6 4,-2.1 -5,-0.2 5,-0.2 0.920 110.5 50.1 -63.4 -38.3 18.0 8.3 32.8 59 70 A M H X S+ 0 0 27 -4,-2.6 4,-2.2 -5,-0.2 -1,-0.2 0.923 116.0 41.2 -64.8 -44.1 14.3 8.0 32.5 60 71 A V H X S+ 0 0 0 -4,-2.3 4,-3.2 2,-0.2 5,-0.3 0.892 112.4 53.3 -75.3 -39.6 14.4 4.2 32.0 61 72 A E H X>S+ 0 0 25 -4,-3.2 4,-1.2 -5,-0.2 5,-0.8 0.922 113.5 44.2 -60.0 -42.7 17.1 3.6 34.6 62 73 A K H <5S+ 0 0 169 -4,-2.1 -2,-0.2 -5,-0.3 -1,-0.2 0.932 117.6 44.7 -65.8 -45.6 15.0 5.4 37.2 63 74 A K H <5S+ 0 0 92 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.950 122.7 33.8 -68.8 -48.6 11.8 3.8 36.2 64 75 A F H <5S- 0 0 23 -4,-3.2 -1,-0.2 2,-0.2 -2,-0.2 0.532 97.4-132.9 -89.0 -4.5 13.0 0.2 35.9 65 76 A Q T <5S+ 0 0 154 -4,-1.2 2,-0.3 -5,-0.3 -3,-0.2 0.878 73.1 95.9 55.1 42.6 15.6 0.4 38.7 66 77 A K S > S- 0 0 27 1,-0.1 3,-3.1 2,-0.1 4,-2.8 -0.312 74.6-107.9 -60.6 146.0 22.0 7.7 10.4 78 89 A A H 3> S+ 0 0 50 1,-0.3 4,-1.8 2,-0.2 -1,-0.1 0.818 119.0 56.7 -35.7 -47.2 22.4 10.7 12.6 79 90 A D H 34 S+ 0 0 21 1,-0.2 -1,-0.3 2,-0.2 -30,-0.1 0.565 118.1 32.4 -73.2 -7.3 19.1 10.0 14.4 80 91 A H H <4 S+ 0 0 1 -3,-3.1 -34,-0.6 -32,-0.1 3,-0.3 0.719 127.4 36.4-111.3 -44.3 20.1 6.5 15.3 81 92 A I H >< S+ 0 0 0 -4,-2.8 3,-2.6 1,-0.2 4,-0.2 0.588 91.7 99.3 -79.7 -12.7 23.9 6.8 15.9 82 93 A G T 3< S+ 0 0 10 -4,-1.8 -32,-0.5 -5,-0.5 3,-0.4 0.702 81.4 46.0 -61.8 -28.9 23.5 10.4 17.4 83 94 A G T 3> S+ 0 0 0 -36,-0.8 4,-2.1 -3,-0.3 3,-0.4 0.225 78.2 111.5 -92.7 13.6 23.7 9.4 21.1 84 95 A I H <> S+ 0 0 4 -3,-2.6 4,-3.0 1,-0.2 5,-0.2 0.869 71.9 57.6 -57.2 -37.3 26.7 7.1 20.5 85 96 A K H > S+ 0 0 106 -3,-0.4 4,-2.3 -4,-0.2 -1,-0.2 0.905 107.5 48.0 -59.9 -44.5 29.1 9.4 22.5 86 97 A T H > S+ 0 0 0 -3,-0.4 4,-1.7 2,-0.2 6,-0.2 0.927 112.0 49.5 -60.3 -47.7 26.8 9.1 25.5 87 98 A L H <>S+ 0 0 0 -4,-2.1 5,-2.9 1,-0.2 4,-0.5 0.950 113.2 45.8 -58.8 -50.2 26.7 5.3 25.2 88 99 A K H ><5S+ 0 0 98 -4,-3.0 3,-0.9 1,-0.2 -1,-0.2 0.893 112.4 48.8 -62.7 -41.3 30.4 4.9 24.9 89 100 A E H 3<5S+ 0 0 108 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.795 112.7 48.8 -74.2 -22.9 31.3 7.2 27.8 90 101 A R T 3<5S- 0 0 90 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.433 116.5-113.6 -91.6 -0.6 28.8 5.5 30.1 91 102 A G T < 5 + 0 0 60 -3,-0.9 2,-0.5 -4,-0.5 -3,-0.2 0.787 63.0 154.1 71.1 29.4 30.1 2.1 29.2 92 103 A I < - 0 0 8 -5,-2.9 -1,-0.3 -6,-0.2 2,-0.3 -0.823 48.8-120.2 -88.3 121.8 26.9 1.1 27.5 93 104 A K E -f 70 0A 116 -24,-2.2 -22,-3.0 -2,-0.5 2,-0.8 -0.492 23.2-155.4 -70.3 126.7 27.6 -1.5 24.8 94 105 A A E -f 71 0A 4 -2,-0.3 19,-3.8 -24,-0.2 20,-0.3 -0.886 11.5-162.0-112.4 100.8 26.6 -0.2 21.4 95 106 A H E +f 72 0A 12 -24,-3.4 -22,-2.9 -2,-0.8 2,-0.3 -0.595 24.4 139.9 -86.1 143.8 25.9 -3.1 19.1 96 107 A S - 0 0 0 -2,-0.3 20,-2.7 -24,-0.2 19,-0.5 -0.965 52.2 -86.6-165.6 165.6 25.7 -2.7 15.4 97 108 A T B > -g 116 0B 10 -24,-0.4 4,-2.2 -2,-0.3 17,-0.3 -0.373 43.4-109.3 -70.0 163.5 26.8 -4.5 12.2 98 109 A A H > S+ 0 0 64 18,-0.7 4,-2.8 16,-0.4 5,-0.2 0.904 121.1 54.2 -56.3 -44.2 30.3 -3.8 10.8 99 110 A L H > S+ 0 0 44 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.931 108.3 47.8 -61.3 -48.0 28.7 -1.9 8.0 100 111 A T H > S+ 0 0 0 1,-0.2 4,-2.9 41,-0.2 -1,-0.2 0.926 112.6 50.0 -58.0 -44.4 26.8 0.4 10.4 101 112 A A H X S+ 0 0 3 -4,-2.2 4,-2.9 2,-0.2 -2,-0.2 0.931 111.8 46.7 -60.8 -46.9 30.0 1.0 12.4 102 113 A E H X S+ 0 0 120 -4,-2.8 4,-3.1 2,-0.2 -2,-0.2 0.907 112.5 49.5 -68.4 -36.5 32.0 1.8 9.4 103 114 A L H X S+ 0 0 18 -4,-2.7 4,-2.3 2,-0.2 6,-0.2 0.919 111.0 51.5 -60.1 -44.8 29.3 4.2 8.1 104 115 A A H <>S+ 0 0 0 -4,-2.9 5,-2.8 -5,-0.2 -2,-0.2 0.959 112.5 45.0 -54.7 -52.5 29.2 5.8 11.6 105 116 A K H ><5S+ 0 0 140 -4,-2.9 3,-2.0 1,-0.2 -2,-0.2 0.933 111.4 52.8 -57.8 -50.4 33.1 6.2 11.5 106 117 A K H 3<5S+ 0 0 152 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.856 109.0 50.5 -52.6 -39.2 32.9 7.6 7.9 107 118 A N T 3<5S- 0 0 90 -4,-2.3 -1,-0.3 -3,-0.2 -2,-0.2 0.287 125.4-101.4 -87.5 8.5 30.3 10.2 9.0 108 119 A G T < 5S+ 0 0 71 -3,-2.0 2,-0.2 1,-0.3 -3,-0.2 0.557 78.6 132.5 89.7 9.5 32.5 11.3 12.0 109 120 A Y < - 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