==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-SEP-02 1MQO . COMPND 2 MOLECULE: BETA-LACTAMASE II; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR I.GARCIA-SAEZ,L.CHANTALAT,O.DIDEBERG . 221 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10123.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 153 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 8.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 20.8 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 . 4 1.8 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 . 17 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 47 21.3 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 0 1 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 0 0 0 1 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 33 A T 0 0 115 0, 0.0 13,-2.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 101.5 24.2 1.9 4.4 2 34 A V E -A 13 0A 91 11,-0.2 2,-0.4 9,-0.0 11,-0.2 -0.941 360.0-172.2-118.0 136.7 22.5 5.0 5.7 3 35 A I E -A 12 0A 54 9,-2.7 9,-2.3 -2,-0.4 2,-0.2 -0.992 4.3-165.1-132.1 125.8 20.0 7.1 3.8 4 36 A K E -A 11 0A 137 -2,-0.4 7,-0.2 7,-0.2 2,-0.0 -0.686 17.5-119.8-107.1 163.1 18.6 10.5 4.9 5 37 A N - 0 0 27 5,-2.1 3,-0.4 -2,-0.2 -1,-0.1 -0.104 45.9 -77.7 -85.9-169.9 15.6 12.5 3.6 6 38 A E S S+ 0 0 200 1,-0.2 -2,-0.0 2,-0.1 -1,-0.0 0.820 129.0 30.7 -60.8 -37.0 15.5 15.9 2.1 7 39 A T S S- 0 0 119 3,-0.0 -1,-0.2 0, 0.0 -3,-0.0 0.456 105.4-114.1-106.0 -0.4 15.9 17.8 5.4 8 40 A G S S+ 0 0 41 -3,-0.4 3,-0.1 2,-0.2 -2,-0.1 0.703 87.4 115.4 75.1 18.6 18.0 15.4 7.5 9 41 A T S S+ 0 0 35 1,-0.2 16,-2.6 15,-0.1 2,-0.4 0.636 73.5 42.0 -92.7 -17.9 15.0 14.9 9.8 10 42 A I E + B 0 24A 0 14,-0.2 -5,-2.1 50,-0.1 2,-0.3 -0.998 65.5 176.0-135.2 133.0 14.6 11.2 8.8 11 43 A S E -AB 4 23A 19 12,-2.7 12,-3.0 -2,-0.4 2,-0.4 -0.965 13.2-159.9-135.6 147.9 17.2 8.5 8.4 12 44 A I E -AB 3 22A 0 -9,-2.3 -9,-2.7 -2,-0.3 2,-0.4 -0.997 8.1-167.3-129.4 135.4 17.2 4.8 7.6 13 45 A S E -AB 2 21A 37 8,-2.5 8,-3.2 -2,-0.4 2,-0.3 -0.989 22.0-123.1-125.1 129.3 20.1 2.5 8.3 14 47 A Q E + B 0 20A 68 -13,-2.5 6,-0.3 -2,-0.4 3,-0.1 -0.543 27.1 174.7 -77.7 128.8 20.4 -1.1 7.0 15 48 A L E S- 0 0 63 4,-3.0 2,-0.3 1,-0.4 5,-0.2 0.785 73.0 -24.6 -94.9 -40.6 20.8 -3.9 9.5 16 49 A N E > S- B 0 19A 41 3,-1.7 3,-0.7 0, 0.0 -1,-0.4 -0.890 89.9 -63.5-156.1-175.3 20.6 -6.7 7.0 17 50 A K T 3 S+ 0 0 183 -2,-0.3 3,-0.0 1,-0.2 -3,-0.0 0.772 131.6 19.0 -50.8 -33.4 19.1 -7.4 3.5 18 51 A N T 3 S+ 0 0 61 1,-0.1 23,-2.8 22,-0.0 2,-0.5 0.382 111.5 75.4-123.5 7.0 15.5 -6.9 4.7 19 52 A V E < +BC 16 40A 0 -3,-0.7 -4,-3.0 21,-0.2 -3,-1.7 -0.973 49.7 173.0-128.5 124.7 15.6 -5.0 8.0 20 53 A W E -BC 14 39A 10 19,-2.6 19,-2.9 -2,-0.5 2,-0.5 -0.924 27.1-131.0-125.7 151.6 16.4 -1.3 8.4 21 54 A V E -BC 13 38A 7 -8,-3.2 -8,-2.5 -2,-0.3 2,-0.4 -0.897 21.3-154.9-100.7 127.1 16.3 1.0 11.4 22 55 A H E -BC 12 37A 0 15,-2.1 15,-2.0 -2,-0.5 2,-0.4 -0.838 10.0-171.9-102.1 142.0 14.4 4.2 10.9 23 56 A T E -BC 11 36A 35 -12,-3.0 -12,-2.7 -2,-0.4 2,-0.4 -0.995 2.0-174.4-135.2 127.3 15.2 7.3 13.0 24 57 A E E -BC 10 35A 1 11,-2.1 11,-2.1 -2,-0.4 2,-0.8 -0.974 25.2-129.4-124.9 138.8 13.2 10.5 13.1 25 58 A L E + C 0 34A 70 -16,-2.6 2,-0.1 -2,-0.4 7,-0.1 -0.749 45.5 157.3 -85.2 113.6 14.1 13.7 14.9 26 59 A G E - C 0 33A 8 7,-3.0 7,-2.3 -2,-0.8 2,-0.4 -0.376 35.9-103.0-119.0-158.8 11.0 14.6 16.8 27 60 A S E + C 0 32A 74 5,-0.3 2,-0.4 -2,-0.1 5,-0.2 -0.996 25.2 179.3-140.0 137.2 10.2 16.7 19.8 28 61 A F E > S- C 0 31A 73 3,-2.5 3,-2.7 -2,-0.4 -2,-0.0 -0.995 77.5 -14.4-136.8 129.4 9.4 16.0 23.4 29 62 A N T 3 S- 0 0 148 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.883 129.8 -53.3 46.3 43.4 8.8 18.6 26.1 30 63 A G T 3 S+ 0 0 76 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.294 115.4 110.6 80.0 -9.2 10.2 21.2 23.7 31 64 A E E < S-C 28 0A 138 -3,-2.7 -3,-2.5 1,-0.0 2,-0.5 -0.735 74.2-109.2-103.4 149.4 13.5 19.4 23.0 32 66 A A E +C 27 0A 69 -2,-0.3 -5,-0.3 -5,-0.2 -7,-0.0 -0.621 43.9 176.1 -75.3 121.2 14.8 17.8 19.8 33 67 A V E -C 26 0A 30 -7,-2.3 -7,-3.0 -2,-0.5 2,-0.3 -0.984 22.6-144.5-133.3 125.4 14.8 14.0 20.3 34 68 A P E -C 25 0A 56 0, 0.0 2,-0.3 0, 0.0 -9,-0.2 -0.633 21.9-170.2 -85.6 143.6 15.6 11.3 17.8 35 69 A S E -C 24 0A 1 -11,-2.1 -11,-2.1 -2,-0.3 2,-0.3 -0.967 8.6-134.9-134.8 154.9 13.6 8.0 18.0 36 70 A N E +C 23 0A 9 167,-2.9 2,-0.3 -2,-0.3 -13,-0.2 -0.761 26.3 151.7-111.6 155.1 13.9 4.6 16.4 37 71 A G E -C 22 0A 0 -15,-2.0 -15,-2.1 -2,-0.3 2,-0.3 -0.858 37.4-101.9-155.3-174.9 11.7 2.0 14.7 38 72 A L E -CD 21 49A 0 11,-2.2 11,-2.4 -17,-0.3 2,-0.5 -0.909 11.5-153.4-121.4 151.6 12.2 -0.7 12.1 39 73 A V E -CD 20 48A 0 -19,-2.9 -19,-2.6 -2,-0.3 2,-0.6 -0.996 15.1-160.5-116.5 122.3 11.3 -1.0 8.4 40 74 A L E -CD 19 47A 0 7,-2.8 7,-2.0 -2,-0.5 2,-1.0 -0.941 6.3-152.2-108.3 117.4 10.8 -4.6 7.4 41 75 A N E + D 0 46A 22 -23,-2.8 2,-0.2 -2,-0.6 5,-0.2 -0.778 29.2 173.9 -89.4 100.2 11.1 -5.1 3.6 42 76 A T E > - D 0 45A 4 3,-1.9 3,-1.7 -2,-1.0 88,-0.2 -0.705 47.1-110.2-109.7 163.4 8.9 -8.2 3.0 43 77 A S T 3 S+ 0 0 82 86,-0.3 87,-0.1 1,-0.3 3,-0.1 0.727 119.5 45.7 -61.6 -20.6 7.7 -9.9 -0.1 44 78 A K T 3 S- 0 0 154 1,-0.4 -1,-0.3 85,-0.1 2,-0.2 0.283 127.0 -68.7-107.3 9.9 4.2 -8.6 0.5 45 79 A G E < -D 42 0A 4 -3,-1.7 -3,-1.9 84,-0.1 2,-0.4 -0.781 67.0 -48.2 132.1-177.6 5.0 -5.0 1.4 46 80 A L E -De 41 73A 0 26,-3.1 28,-2.7 -2,-0.2 29,-1.1 -0.766 41.8-165.5 -97.1 138.2 6.6 -2.9 4.0 47 81 A V E -De 40 75A 0 -7,-2.0 -7,-2.8 -2,-0.4 2,-0.4 -0.981 8.3-152.6-120.6 130.0 5.9 -3.4 7.7 48 82 A L E -De 39 76A 0 27,-2.5 29,-2.4 -2,-0.5 2,-0.9 -0.849 10.8-149.2-102.6 136.7 7.0 -0.8 10.2 49 83 A V E S-De 38 77A 0 -11,-2.4 -11,-2.2 -2,-0.4 29,-0.1 -0.950 87.3 -9.7-102.0 107.1 7.7 -1.5 13.9 50 84 A D S S- 0 0 2 27,-2.4 -1,-0.3 -2,-0.9 -12,-0.2 0.446 71.6-141.2 70.6 141.9 6.6 1.9 15.1 51 85 A S - 0 0 2 34,-0.5 2,-0.2 1,-0.2 35,-0.1 0.211 42.9 -74.7-100.6-130.9 5.7 4.8 12.9 52 86 A S - 0 0 0 2,-0.2 36,-0.7 -2,-0.1 -1,-0.2 -0.596 42.4 -79.7-128.9-168.0 6.8 8.3 14.1 53 87 A W S S- 0 0 22 -2,-0.2 2,-0.3 34,-0.2 34,-0.2 0.769 100.4 -11.5 -60.3 -35.5 6.1 11.2 16.5 54 88 A D S > S- 0 0 70 34,-0.1 4,-2.0 33,-0.1 34,-0.3 -0.886 81.1 -81.5-154.9-176.9 3.2 12.8 14.7 55 89 A D H > S+ 0 0 46 32,-0.5 4,-2.7 -2,-0.3 5,-0.2 0.902 120.6 54.7 -67.1 -40.5 1.4 12.8 11.4 56 90 A K H > S+ 0 0 148 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.933 114.2 39.7 -58.7 -47.7 3.8 15.0 9.5 57 91 A L H > S+ 0 0 15 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.843 113.6 55.2 -71.4 -33.1 6.8 12.8 10.3 58 92 A T H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.930 108.4 48.5 -65.9 -43.6 4.8 9.6 9.8 59 93 A K H X S+ 0 0 67 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.939 112.9 47.9 -60.1 -46.9 3.7 10.7 6.3 60 94 A E H X S+ 0 0 65 -4,-1.9 4,-2.4 -5,-0.2 -1,-0.2 0.894 111.6 49.9 -61.9 -40.1 7.3 11.6 5.4 61 95 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.961 112.9 46.3 -62.9 -51.8 8.6 8.3 6.7 62 96 A I H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 5,-0.3 0.929 113.5 48.9 -56.7 -46.9 6.1 6.3 4.7 63 97 A E H X S+ 0 0 89 -4,-2.8 4,-1.8 -5,-0.2 -1,-0.2 0.909 110.3 51.6 -64.4 -38.6 6.7 8.3 1.5 64 98 A M H X S+ 0 0 33 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.944 114.7 40.7 -62.7 -47.5 10.4 7.9 1.8 65 99 A V H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.886 111.3 55.0 -73.4 -34.7 10.3 4.1 2.2 66 100 A E H X>S+ 0 0 22 -4,-2.7 4,-1.2 -5,-0.2 5,-0.7 0.918 111.7 46.0 -63.9 -38.1 7.6 3.4 -0.3 67 102 A K H <5S+ 0 0 162 -4,-1.8 -2,-0.2 -5,-0.3 -1,-0.2 0.928 116.3 44.1 -69.9 -43.3 9.6 5.2 -3.0 68 103 A K H <5S+ 0 0 93 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.935 123.4 33.0 -68.3 -47.2 12.9 3.5 -2.1 69 104 A F H <5S- 0 0 25 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.561 97.7-134.2 -88.4 -7.4 11.6 -0.0 -1.7 70 105 A Q T <5S+ 0 0 152 -4,-1.2 2,-0.3 -5,-0.3 -3,-0.2 0.886 71.2 98.4 54.8 46.8 8.9 0.3 -4.4 71 106 A K S > S- 0 0 32 1,-0.1 4,-2.9 3,-0.1 3,-2.1 -0.190 78.1-110.6 -59.9 153.6 2.0 7.5 24.2 83 119 A A H 3> S+ 0 0 46 1,-0.3 4,-2.0 2,-0.2 -1,-0.1 0.844 116.6 68.1 -51.2 -37.2 1.9 10.4 21.7 84 120 A D H 34 S+ 0 0 16 1,-0.2 -1,-0.3 2,-0.2 -30,-0.1 0.765 117.5 21.3 -60.0 -24.7 5.5 9.6 21.0 85 121 A R H <4 S+ 0 0 3 -3,-2.1 -34,-0.5 -32,-0.1 3,-0.3 0.667 129.7 43.1-112.8 -27.7 4.5 6.3 19.4 86 122 A I H >< S+ 0 0 1 -4,-2.9 3,-2.4 1,-0.2 4,-0.2 0.524 81.6 106.0 -97.4 -2.9 0.8 6.7 18.5 87 123 A G T 3< S+ 0 0 10 -4,-2.0 -32,-0.5 -5,-0.4 3,-0.3 0.673 79.0 46.4 -51.9 -29.3 1.1 10.2 17.1 88 124 A G T >> S+ 0 0 0 -36,-0.7 4,-1.9 -34,-0.3 3,-0.5 0.224 75.6 112.9 -99.7 15.7 0.7 9.3 13.4 89 125 A I H <> S+ 0 0 4 -3,-2.4 4,-2.6 1,-0.2 5,-0.2 0.847 71.9 58.4 -58.2 -36.9 -2.3 7.0 13.9 90 126 A K H 3> S+ 0 0 115 -3,-0.3 4,-2.3 -4,-0.2 -1,-0.2 0.917 107.0 48.9 -59.7 -43.0 -4.6 9.3 12.0 91 127 A T H <> S+ 0 0 0 -3,-0.5 4,-1.6 2,-0.2 -1,-0.2 0.924 111.1 49.9 -60.3 -46.0 -2.3 9.0 8.9 92 128 A L H X>S+ 0 0 0 -4,-1.9 5,-2.7 1,-0.2 4,-0.5 0.947 112.1 46.7 -60.2 -49.2 -2.3 5.2 9.2 93 129 A K H ><5S+ 0 0 92 -4,-2.6 3,-1.1 1,-0.2 -1,-0.2 0.909 111.7 49.2 -62.4 -42.8 -6.0 4.9 9.4 94 130 A E H 3<5S+ 0 0 115 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.789 112.1 49.3 -72.1 -22.9 -6.8 7.2 6.6 95 131 A R H 3<5S- 0 0 95 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.441 115.1-112.9 -90.9 -1.2 -4.3 5.5 4.3 96 133 A G T <<5 + 0 0 61 -3,-1.1 2,-0.5 -4,-0.5 -3,-0.2 0.791 64.0 151.0 74.8 27.1 -5.6 2.0 5.1 97 134 A I < - 0 0 9 -5,-2.7 2,-0.3 -6,-0.2 -1,-0.3 -0.821 49.6-120.5 -92.6 126.4 -2.4 0.9 6.9 98 135 A K E -f 75 0A 107 -24,-2.1 -22,-2.7 -2,-0.5 2,-0.8 -0.536 22.0-154.9 -70.4 127.4 -3.2 -1.7 9.6 99 136 A A E -f 76 0A 3 -2,-0.3 19,-3.3 -24,-0.2 20,-0.3 -0.859 11.5-160.7-108.0 100.9 -2.2 -0.5 13.0 100 137 A H E +f 77 0A 14 -24,-2.9 -22,-2.7 -2,-0.8 2,-0.3 -0.541 24.2 142.1 -83.2 142.7 -1.5 -3.5 15.3 101 138 A S - 0 0 0 -2,-0.2 20,-2.7 -24,-0.2 19,-0.4 -0.975 50.8 -88.8-164.3 167.7 -1.5 -3.1 19.1 102 139 A T B > -g 121 0B 12 -24,-0.3 4,-2.1 -2,-0.3 17,-0.3 -0.376 44.7-108.7 -76.0 166.5 -2.4 -4.9 22.3 103 140 A A H > S+ 0 0 62 18,-0.7 4,-2.4 16,-0.3 5,-0.2 0.886 120.2 54.0 -63.7 -38.2 -6.0 -4.3 23.6 104 141 A L H > S+ 0 0 55 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.927 107.0 50.4 -65.6 -40.3 -4.5 -2.2 26.5 105 142 A T H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.928 111.4 49.3 -63.2 -40.1 -2.6 0.0 24.1 106 143 A A H X S+ 0 0 6 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.916 110.3 49.6 -65.5 -40.3 -5.8 0.6 22.1 107 144 A E H X S+ 0 0 84 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.900 113.1 47.8 -63.3 -42.8 -7.8 1.4 25.3 108 145 A L H X S+ 0 0 15 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.896 108.4 53.2 -69.2 -38.3 -5.1 3.9 26.3 109 146 A A H <>S+ 0 0 0 -4,-2.5 5,-2.8 -5,-0.2 -2,-0.2 0.950 112.5 45.1 -60.0 -48.1 -4.9 5.5 22.9 110 147 A K H ><5S+ 0 0 111 -4,-2.2 3,-2.0 1,-0.2 -2,-0.2 0.920 110.2 54.1 -59.1 -48.6 -8.8 6.1 23.0 111 148 A K H 3<5S+ 0 0 143 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.861 110.0 48.5 -54.7 -36.4 -8.6 7.4 26.6 112 149 A N T 3<5S- 0 0 99 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.293 125.2-101.4 -91.1 9.0 -6.0 9.9 25.5 113 150 A G T < 5S+ 0 0 69 -3,-2.0 2,-0.2 1,-0.3 -3,-0.2 0.609 77.2 129.7 86.1 15.2 -8.1 11.0 22.5 114 167 A Y < - 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