==== 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 23-NOV-06 2NZE . COMPND 2 MOLECULE: BETA-LACTAMASE II; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR F.J.MEDRANO MARTIN,A.J.VILA,J.M.GONZALEZ . 432 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18206.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 312 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 90 20.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 36 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 21.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 2 0 2 0 0 2 2 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 4 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 . 4 0 6 0 2 4 2 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 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 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,-2.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 109.8 -13.6 9.7 85.1 2 8 A V E -A 13 0A 91 11,-0.2 2,-0.4 9,-0.0 11,-0.2 -0.973 360.0-176.2-119.7 119.0 -15.6 9.7 81.9 3 9 A I E -A 12 0A 56 9,-3.3 9,-3.1 -2,-0.5 2,-0.3 -0.918 7.5-170.6-117.7 142.1 -16.5 6.3 80.2 4 10 A K E -A 11 0A 118 -2,-0.4 7,-0.2 7,-0.2 2,-0.1 -0.820 23.3-114.3-128.3 161.9 -18.3 5.9 76.8 5 11 A N - 0 0 30 5,-2.0 3,-0.4 -2,-0.3 -1,-0.0 -0.370 47.6 -96.1 -79.8 173.8 -19.9 3.5 74.4 6 12 A E S S+ 0 0 187 1,-0.2 -1,-0.0 -2,-0.1 -2,-0.0 0.748 124.7 46.7 -69.5 -26.1 -18.4 2.8 71.0 7 13 A T S S- 0 0 115 3,-0.1 -1,-0.2 1,-0.0 -3,-0.0 0.726 105.3-127.3 -82.3 -23.2 -20.6 5.3 69.1 8 14 A G S S+ 0 0 28 -3,-0.4 -2,-0.1 2,-0.2 3,-0.1 0.352 80.5 116.5 84.2 -2.9 -20.0 8.0 71.8 9 15 A T S S+ 0 0 34 1,-0.2 16,-1.8 15,-0.1 2,-0.4 0.731 72.2 47.1 -68.0 -24.2 -23.8 8.4 72.1 10 16 A I E + B 0 24A 0 14,-0.2 -5,-2.0 45,-0.0 2,-0.4 -0.969 66.3 167.8-125.1 124.5 -23.6 7.3 75.8 11 17 A S E -AB 4 23A 13 12,-3.0 12,-3.0 -2,-0.4 2,-0.4 -0.953 17.8-160.1-129.4 147.1 -21.2 8.5 78.4 12 18 A I E -AB 3 22A 0 -9,-3.1 -9,-3.3 -2,-0.4 2,-0.4 -0.997 10.9-173.3-125.5 136.0 -21.0 8.2 82.2 13 19 A S E -AB 2 21A 32 8,-2.4 8,-3.7 -2,-0.4 2,-0.4 -0.997 25.1-121.1-129.8 129.4 -18.9 10.5 84.3 14 20 A Q E + B 0 20A 71 -13,-2.3 6,-0.3 -2,-0.4 3,-0.1 -0.550 26.2 176.7 -73.7 126.1 -18.2 10.2 88.0 15 21 A L E S- 0 0 63 4,-3.1 2,-0.3 1,-0.4 5,-0.2 0.814 73.3 -23.8 -91.0 -44.1 -19.3 13.2 90.1 16 22 A N E > S- B 0 19A 36 3,-2.0 3,-0.8 1,-0.0 -1,-0.4 -0.875 92.0 -60.8-148.8-168.9 -18.3 11.5 93.3 17 23 A K T 3 S+ 0 0 139 -2,-0.3 -3,-0.0 1,-0.3 3,-0.0 0.872 132.2 13.2 -44.8 -51.9 -17.7 8.0 94.8 18 24 A N T 3 S+ 0 0 44 17,-0.1 18,-2.9 -4,-0.0 2,-0.5 0.344 112.9 82.3-112.5 7.6 -21.3 6.8 94.2 19 25 A V E < +BC 16 35A 0 -3,-0.8 -4,-3.1 16,-0.2 -3,-2.0 -0.962 49.5 173.6-124.3 126.4 -22.8 9.4 91.9 20 26 A W E -BC 14 34A 11 14,-2.7 14,-3.0 -2,-0.5 2,-0.5 -0.938 26.5-132.1-128.7 148.6 -22.3 9.5 88.2 21 27 A V E -BC 13 33A 9 -8,-3.7 -8,-2.4 -2,-0.4 2,-0.4 -0.891 19.3-156.1 -97.7 130.5 -23.8 11.6 85.5 22 28 A H E -BC 12 32A 0 10,-2.4 10,-2.0 -2,-0.5 2,-0.4 -0.888 11.1-171.8-103.6 138.9 -25.1 9.7 82.4 23 29 A T E -BC 11 31A 24 -12,-3.0 -12,-3.0 -2,-0.4 2,-0.3 -0.998 5.2-178.7-133.0 130.5 -25.3 11.5 79.2 24 30 A E E -BC 10 30A 0 6,-1.9 6,-1.2 -2,-0.4 2,-0.6 -0.961 24.1-130.2-125.3 148.1 -26.9 10.4 75.9 25 31 A L E C 0 29A 84 -16,-1.8 -16,-0.0 -2,-0.3 -2,-0.0 -0.854 360.0 360.0 -95.5 120.9 -27.2 12.1 72.5 26 32 A G 0 0 53 2,-3.1 53,-0.0 -2,-0.6 -2,-0.0 -0.964 360.0 360.0-118.2 360.0 -30.7 12.1 71.1 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 0 108 0, 0.0 -2,-3.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 129.2 -28.8 16.9 71.6 29 40 A P E -C 25 0A 51 0, 0.0 2,-0.3 0, 0.0 -4,-0.2 -0.384 360.0-165.1 -81.0 164.0 -27.3 15.6 74.9 30 41 A S E -C 24 0A 5 -6,-1.2 -6,-1.9 169,-0.1 2,-0.3 -0.979 8.4-146.3-147.0 135.7 -29.5 14.8 77.9 31 42 A N E +C 23 0A 10 167,-3.0 2,-0.3 -2,-0.3 -8,-0.2 -0.771 25.4 151.2-104.0 152.7 -28.2 14.3 81.4 32 43 A G E -C 22 0A 0 -10,-2.0 -10,-2.4 -2,-0.3 2,-0.3 -0.877 38.3-100.7-154.3-172.2 -29.4 12.1 84.3 33 44 A L E -CD 21 44A 0 11,-1.9 11,-2.3 -2,-0.3 2,-0.5 -0.850 11.9-153.9-117.7 152.8 -27.7 10.4 87.2 34 45 A V E -CD 20 43A 0 -14,-3.0 -14,-2.7 -2,-0.3 2,-0.6 -0.998 15.7-162.0-117.1 125.8 -26.5 6.9 88.0 35 46 A L E -CD 19 42A 0 7,-3.3 7,-2.2 -2,-0.5 2,-0.8 -0.947 6.9-151.3-112.6 120.1 -26.4 6.2 91.7 36 47 A N E + D 0 41A 28 -18,-2.9 2,-0.3 -2,-0.6 5,-0.2 -0.815 27.6 173.9 -92.7 108.5 -24.3 3.3 92.7 37 48 A T E > - D 0 40A 6 3,-2.0 3,-1.3 -2,-0.8 88,-0.2 -0.727 47.5-111.2-114.8 164.4 -25.8 1.9 95.9 38 49 A S T 3 S+ 0 0 94 86,-0.3 87,-0.1 -2,-0.3 3,-0.1 0.606 120.2 46.4 -65.8 -11.8 -25.2 -1.2 98.0 39 50 A K T 3 S- 0 0 162 1,-0.4 2,-0.3 85,-0.2 -1,-0.2 0.246 126.8 -72.6-116.4 11.2 -28.6 -2.5 96.8 40 51 A G E < -D 37 0A 3 -3,-1.3 -3,-2.0 84,-0.1 -1,-0.4 -0.794 66.6 -44.5 130.9-171.8 -28.2 -1.9 93.1 41 52 A L E -De 36 68A 0 26,-3.4 28,-2.8 -2,-0.3 29,-1.2 -0.760 41.1-164.9 -98.7 139.3 -28.2 1.0 90.7 42 53 A V E -De 35 70A 0 -7,-2.2 -7,-3.3 -2,-0.4 2,-0.4 -0.982 8.4-154.4-122.1 133.8 -30.7 3.9 90.7 43 54 A L E -De 34 71A 0 27,-2.7 29,-2.9 -2,-0.4 2,-0.8 -0.877 13.2-149.2-105.2 138.7 -31.1 6.2 87.8 44 55 A V E S-De 33 72A 0 -11,-2.3 -11,-1.9 -2,-0.4 29,-0.2 -0.950 84.5 -13.4 -99.1 110.1 -32.3 9.7 87.8 45 56 A D S S- 0 0 3 27,-3.0 -1,-0.2 -2,-0.8 28,-0.1 0.507 70.3-138.3 68.1 143.2 -33.9 9.7 84.3 46 57 A S - 0 0 3 34,-0.5 2,-0.2 1,-0.2 35,-0.1 0.168 40.0 -72.9 -97.5-133.5 -33.4 7.1 81.7 47 58 A S - 0 0 1 2,-0.2 36,-0.8 -2,-0.1 -1,-0.2 -0.576 43.2 -83.7-127.2-173.3 -32.9 8.0 78.1 48 59 A W S S- 0 0 52 -2,-0.2 2,-0.2 34,-0.2 34,-0.2 0.771 100.6 -9.5 -63.9 -35.6 -34.7 9.3 74.9 49 60 A D S > S- 0 0 70 30,-0.1 4,-2.3 34,-0.1 34,-0.3 -0.863 81.8 -80.7-153.9-176.2 -36.1 5.9 73.8 50 61 A D H > S+ 0 0 55 32,-0.4 4,-3.2 -2,-0.2 5,-0.2 0.907 120.3 51.9 -66.8 -43.0 -36.0 2.2 74.3 51 62 A K H > S+ 0 0 147 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.951 116.8 38.2 -59.1 -52.0 -32.8 1.5 72.4 52 63 A L H > S+ 0 0 18 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.872 116.0 53.4 -69.4 -38.1 -30.7 4.2 74.3 53 64 A T H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.947 111.8 45.5 -61.2 -46.6 -32.4 3.4 77.6 54 65 A K H X S+ 0 0 83 -4,-3.2 4,-3.0 -5,-0.2 5,-0.2 0.940 112.9 49.4 -63.8 -44.9 -31.5 -0.3 77.2 55 66 A E H X S+ 0 0 49 -4,-2.6 4,-2.4 -5,-0.2 -1,-0.2 0.903 111.4 50.8 -57.5 -44.8 -27.9 0.5 76.1 56 67 A L H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 5,-0.3 0.947 112.3 45.7 -56.0 -52.7 -27.6 2.8 79.1 57 68 A I H X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 5,-0.3 0.936 113.5 49.3 -59.4 -46.4 -28.9 0.2 81.5 58 69 A E H X S+ 0 0 89 -4,-3.0 4,-2.3 1,-0.2 -1,-0.2 0.882 111.1 51.2 -62.1 -39.4 -26.7 -2.5 80.0 59 70 A M H X S+ 0 0 28 -4,-2.4 4,-2.7 -5,-0.2 -1,-0.2 0.950 115.3 39.1 -62.7 -50.5 -23.7 -0.2 80.3 60 71 A V H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 5,-0.3 0.893 115.0 53.2 -71.6 -36.2 -24.1 0.7 83.9 61 72 A E H X>S+ 0 0 40 -4,-2.9 4,-1.3 -5,-0.3 5,-0.8 0.920 112.7 45.3 -65.7 -39.1 -25.2 -2.8 84.8 62 73 A K H <5S+ 0 0 161 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.935 114.5 48.9 -63.6 -46.5 -22.0 -4.1 83.2 63 74 A K H <5S+ 0 0 91 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.939 124.9 26.8 -62.9 -47.1 -19.8 -1.5 84.8 64 75 A F H <5S- 0 0 29 -4,-2.8 -1,-0.2 2,-0.2 -2,-0.2 0.490 97.2-130.6 -97.4 -3.0 -21.1 -1.9 88.4 65 76 A Q T <5S+ 0 0 162 -4,-1.3 2,-0.3 -5,-0.3 -3,-0.2 0.925 70.1 110.9 51.4 52.6 -22.1 -5.6 88.1 66 77 A K S > S- 0 0 24 1,-0.1 3,-3.0 2,-0.1 4,-2.5 -0.233 75.8-106.4 -57.6 148.6 -42.0 14.3 77.7 78 89 A A H 3> S+ 0 0 47 1,-0.3 4,-1.6 2,-0.2 -1,-0.1 0.792 120.6 58.2 -40.2 -40.1 -41.1 11.6 75.2 79 90 A D H 34 S+ 0 0 35 1,-0.2 -1,-0.3 2,-0.2 -30,-0.1 0.511 115.8 34.7 -79.4 -2.4 -37.4 12.2 75.8 80 91 A H H <4 S+ 0 0 2 -3,-3.0 -34,-0.5 -32,-0.1 3,-0.3 0.659 127.7 33.9-112.6 -35.6 -37.9 11.4 79.5 81 92 A I H >< S+ 0 0 0 -4,-2.5 3,-2.7 1,-0.2 4,-0.2 0.554 89.5 104.4 -94.6 -8.3 -40.6 8.7 79.4 82 93 A G T 3< S+ 0 0 8 -4,-1.6 -32,-0.4 -5,-0.4 3,-0.3 0.682 79.5 46.6 -53.0 -31.9 -39.3 7.2 76.1 83 94 A G T 3> S+ 0 0 0 -36,-0.8 4,-2.1 -34,-0.3 3,-0.5 0.194 75.9 114.9 -93.5 17.9 -37.6 4.2 77.6 84 95 A I H <> S+ 0 0 4 -3,-2.7 4,-2.8 1,-0.2 5,-0.2 0.882 72.3 55.2 -58.4 -39.2 -40.5 3.2 79.8 85 96 A K H > S+ 0 0 114 -3,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.915 109.0 49.3 -58.7 -40.5 -41.1 -0.1 78.0 86 97 A T H > S+ 0 0 4 -3,-0.5 4,-1.0 2,-0.2 6,-0.2 0.909 110.9 49.3 -64.7 -44.4 -37.5 -1.1 78.7 87 98 A L H ><>S+ 0 0 0 -4,-2.1 5,-2.5 1,-0.2 3,-1.0 0.962 112.4 47.2 -61.7 -50.3 -37.8 -0.2 82.3 88 99 A K H ><5S+ 0 0 103 -4,-2.8 3,-1.2 1,-0.3 -2,-0.2 0.884 109.9 52.1 -62.5 -39.4 -41.0 -2.2 82.8 89 100 A E H 3<5S+ 0 0 115 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.715 110.7 49.3 -67.9 -17.3 -39.7 -5.3 81.0 90 101 A R T <<5S- 0 0 80 -3,-1.0 -1,-0.2 -4,-1.0 -2,-0.2 0.272 115.9-112.1-107.2 6.7 -36.6 -5.3 83.2 91 102 A G T < 5 + 0 0 41 -3,-1.2 2,-0.5 1,-0.3 -3,-0.2 0.721 63.2 155.9 70.3 23.1 -38.5 -5.0 86.4 92 103 A I < - 0 0 7 -5,-2.5 2,-0.6 -6,-0.2 -1,-0.3 -0.703 46.8-124.3 -81.6 125.0 -37.1 -1.5 87.0 93 104 A K E -f 70 0A 87 -24,-2.8 -22,-2.9 -2,-0.5 2,-1.1 -0.625 21.3-154.9 -72.3 115.6 -39.3 0.6 89.2 94 105 A A E -f 71 0A 5 -2,-0.6 19,-3.5 -24,-0.2 20,-0.3 -0.772 13.0-160.5 -95.9 87.9 -40.1 3.7 87.2 95 106 A H E +f 72 0A 13 -24,-2.5 -22,-3.0 -2,-1.1 2,-0.3 -0.512 24.6 145.6 -71.1 138.8 -40.9 6.3 89.9 96 107 A S - 0 0 0 -2,-0.2 20,-3.0 -24,-0.2 19,-0.5 -0.963 51.0 -92.4-157.2 166.7 -42.9 9.4 88.9 97 108 A T B > -g 116 0B 11 -24,-0.4 4,-2.0 -2,-0.3 17,-0.3 -0.427 44.0-108.8 -72.1 165.3 -45.4 11.7 90.3 98 109 A A H > S+ 0 0 59 18,-0.7 4,-2.6 16,-0.4 5,-0.2 0.904 120.9 55.0 -61.9 -39.0 -49.1 10.8 89.6 99 110 A L H > S+ 0 0 38 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.921 106.1 50.2 -62.1 -44.0 -49.2 13.8 87.2 100 111 A T H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.909 111.0 49.5 -59.6 -41.8 -46.2 12.5 85.2 101 112 A A H X S+ 0 0 3 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.923 111.0 49.5 -61.7 -43.6 -47.9 9.1 85.0 102 113 A E H X S+ 0 0 125 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.922 113.6 46.1 -60.7 -47.1 -51.1 10.7 83.8 103 114 A L H X S+ 0 0 26 -4,-2.7 4,-1.8 2,-0.2 -1,-0.2 0.873 109.1 55.2 -63.4 -39.0 -49.3 12.8 81.2 104 115 A A H <>S+ 0 0 0 -4,-2.6 5,-2.8 2,-0.2 4,-0.2 0.931 110.6 45.3 -60.9 -45.9 -47.2 9.7 80.1 105 116 A K H ><5S+ 0 0 136 -4,-2.4 3,-2.4 1,-0.2 -2,-0.2 0.948 110.1 54.6 -59.2 -51.7 -50.5 7.8 79.4 106 117 A K H 3<5S+ 0 0 162 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.795 107.1 51.5 -48.8 -35.6 -51.9 10.9 77.6 107 118 A N T 3<5S- 0 0 68 -4,-1.8 -1,-0.3 -3,-0.1 -2,-0.2 0.466 125.3-106.3 -83.1 -3.8 -48.7 10.8 75.4 108 119 A G T < 5S+ 0 0 67 -3,-2.4 -3,-0.2 1,-0.3 2,-0.2 0.543 75.7 134.8 93.8 11.5 -49.5 7.1 74.7 109 120 A Y < - 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