==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 15-JAN-10 3LEZ . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: OCEANOBACILLUS IHEYENSIS; . AUTHOR C.A.SMITH,S.B.VAKULENKO . 260 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11564.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 15.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 7 2.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 32.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.3 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 0 1 0 0 0 0 3 2 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 1 1 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 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 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 45 A G 0 0 91 0, 0.0 30,-0.2 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0-152.2 -4.5 -0.1 4.7 2 46 A S > - 0 0 19 28,-1.2 4,-1.2 1,-0.1 252,-0.0 0.070 360.0-144.5 -47.5 140.1 -6.8 -0.4 7.8 3 47 A E H > S+ 0 0 145 1,-0.2 4,-1.4 2,-0.2 -1,-0.1 0.824 95.1 50.7 -86.7 -34.8 -7.4 2.7 9.9 4 48 A D H > S+ 0 0 70 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.794 108.4 57.8 -70.0 -27.0 -7.5 1.4 13.5 5 49 A L H > S+ 0 0 0 2,-0.2 4,-1.0 1,-0.2 -2,-0.2 0.882 101.4 54.8 -68.1 -37.5 -4.2 -0.2 12.7 6 50 A K H >X S+ 0 0 129 -4,-1.2 4,-1.0 1,-0.2 3,-0.6 0.903 103.6 55.7 -60.4 -40.4 -2.8 3.2 11.8 7 51 A K H 3X S+ 0 0 127 -4,-1.4 4,-2.3 1,-0.2 3,-0.4 0.855 99.0 61.7 -60.3 -36.3 -3.8 4.4 15.2 8 52 A L H 3X S+ 0 0 5 -4,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.844 95.8 60.8 -59.5 -37.4 -1.8 1.6 16.8 9 53 A E H S+ 0 0 19 -4,-1.0 5,-1.9 -3,-0.6 4,-0.8 0.894 109.7 40.1 -56.8 -45.4 1.4 3.0 15.3 10 54 A E H <5S+ 0 0 165 -4,-1.0 3,-0.3 -3,-0.4 -2,-0.2 0.896 113.3 54.8 -70.2 -42.6 1.0 6.3 17.1 11 55 A E H <5S+ 0 0 110 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.883 123.3 27.1 -57.6 -38.7 -0.1 4.6 20.3 12 56 A F H <5S- 0 0 29 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.393 102.2-124.3-109.6 1.5 2.9 2.4 20.4 13 57 A D T <5 + 0 0 90 -4,-0.8 223,-0.3 -3,-0.3 2,-0.3 0.934 68.6 123.6 54.6 51.6 5.4 4.6 18.5 14 58 A V < - 0 0 21 -5,-1.9 2,-0.5 -6,-0.2 221,-0.2 -0.834 69.5-116.5-131.8 167.6 6.2 1.9 16.0 15 59 A R E -A 234 0A 74 219,-2.9 219,-2.0 -2,-0.3 2,-0.4 -0.962 42.8-161.3-100.3 128.1 6.2 1.0 12.3 16 60 A L E -A 233 0A 0 -2,-0.5 2,-0.4 217,-0.2 217,-0.2 -0.952 16.3-171.3-122.6 131.0 3.6 -1.8 12.0 17 61 A G E +A 232 0A 0 215,-3.0 215,-2.9 -2,-0.4 2,-0.4 -0.984 12.5 176.4-120.2 130.2 3.1 -4.3 9.2 18 62 A V E +AB 231 31A 0 13,-2.7 13,-2.4 -2,-0.4 2,-0.3 -0.996 11.6 170.0-136.2 135.9 0.0 -6.6 9.1 19 63 A Y E +AB 230 30A 19 211,-2.3 211,-2.4 -2,-0.4 2,-0.4 -0.949 9.9 162.7-140.8 127.1 -1.3 -9.2 6.6 20 64 A A E -AB 229 29A 0 9,-2.2 9,-2.4 -2,-0.3 2,-0.4 -0.984 12.6-171.4-145.0 132.0 -4.2 -11.5 7.4 21 65 A I E -AB 228 28A 42 207,-2.3 207,-2.7 -2,-0.4 2,-0.8 -0.988 15.8-147.3-128.3 127.5 -6.3 -13.5 5.0 22 66 A D E >> -AB 227 27A 0 5,-3.1 4,-1.4 -2,-0.4 5,-1.1 -0.847 8.7-163.2 -91.3 110.3 -9.4 -15.4 6.0 23 67 A T T 45S+ 0 0 35 203,-2.4 -1,-0.1 -2,-0.8 204,-0.1 0.696 87.8 45.1 -72.5 -17.2 -9.5 -18.5 3.7 24 68 A G T 45S+ 0 0 27 202,-0.3 -1,-0.2 201,-0.3 203,-0.1 0.871 118.4 38.5 -90.4 -43.4 -13.2 -19.1 4.4 25 69 A A T 45S- 0 0 53 2,-0.2 -2,-0.2 200,-0.1 -1,-0.1 0.562 99.8-133.5 -84.1 -11.0 -14.5 -15.6 4.1 26 70 A D T <5 + 0 0 142 -4,-1.4 2,-0.3 1,-0.2 -3,-0.2 0.944 64.5 121.1 57.3 52.6 -12.2 -14.9 1.1 27 71 A K E < -B 22 0A 83 -5,-1.1 -5,-3.1 2,-0.0 2,-0.3 -0.987 42.4-164.4-145.2 142.9 -11.2 -11.5 2.6 28 72 A E E -B 21 0A 88 -2,-0.3 2,-0.4 -7,-0.2 -7,-0.2 -0.969 8.0-155.0-132.5 156.2 -8.0 -10.0 3.7 29 73 A I E +B 20 0A 10 -9,-2.4 -9,-2.2 -2,-0.3 2,-0.3 -0.983 21.2 175.0-123.1 137.5 -6.8 -7.1 5.8 30 74 A S E -B 19 0A 17 -2,-0.4 -28,-1.2 -11,-0.2 2,-0.3 -0.997 19.4-179.7-147.1 154.0 -3.5 -5.4 5.3 31 75 A Y E S-B 18 0A 14 -13,-2.4 -13,-2.7 -2,-0.3 121,-0.1 -0.946 83.6 -19.2-152.5 118.2 -1.4 -2.5 6.5 32 76 A R S > S+ 0 0 89 -2,-0.3 3,-1.6 -15,-0.2 120,-0.4 0.862 82.9 161.7 48.9 40.7 2.1 -1.7 5.2 33 77 A E T 3 + 0 0 47 1,-0.3 120,-2.1 -15,-0.2 121,-0.4 0.622 65.9 47.1 -73.7 -13.1 2.1 -5.3 4.1 34 78 A N T 3 S+ 0 0 105 118,-0.1 2,-0.3 117,-0.1 -1,-0.3 0.259 85.7 109.3-108.7 9.2 4.9 -4.8 1.6 35 79 A E S < S- 0 0 63 -3,-1.6 117,-0.5 -19,-0.1 2,-0.2 -0.657 72.1-111.9 -85.7 143.5 7.3 -3.0 3.9 36 80 A R E +E 151 0B 82 -2,-0.3 2,-0.3 115,-0.1 115,-0.2 -0.541 38.1 168.6 -80.2 139.2 10.4 -4.8 5.1 37 81 A F E -E 150 0B 3 113,-2.5 113,-2.3 -2,-0.2 2,-0.3 -0.965 45.3 -97.7-135.3 152.8 11.0 -5.9 8.7 38 82 A A E -E 149 0B 7 -2,-0.3 111,-0.3 111,-0.2 195,-0.2 -0.565 30.4-149.9 -64.3 128.9 13.7 -8.2 10.1 39 83 A Y > + 0 0 1 109,-1.6 3,-1.9 -2,-0.3 -1,-0.1 0.782 28.0 174.6 -74.6 -24.7 11.9 -11.5 10.5 40 84 A T G > - 0 0 0 108,-0.6 3,-1.8 98,-0.4 4,-0.2 -0.199 68.8 -7.3 48.1-137.5 14.0 -12.6 13.5 41 85 A S G > S+ 0 0 8 165,-0.3 3,-1.9 1,-0.3 -1,-0.3 0.626 117.3 85.0 -68.8 -8.6 12.8 -15.9 15.0 42 86 A T G < S+ 0 0 0 -3,-1.9 4,-0.5 1,-0.3 -1,-0.3 0.688 76.7 70.4 -66.0 -13.9 9.8 -16.1 12.7 43 87 A F G X> S+ 0 0 0 -3,-1.8 4,-2.2 1,-0.2 3,-0.9 0.771 78.2 84.7 -66.8 -22.1 12.0 -17.7 10.0 44 88 A K H <> S+ 0 0 0 -3,-1.9 4,-2.5 1,-0.3 -1,-0.2 0.873 87.6 45.4 -57.2 -45.8 12.2 -20.8 12.1 45 89 A P H 3> S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 -1,-0.3 0.800 111.7 54.8 -68.5 -23.2 8.9 -22.5 11.0 46 90 A L H <> S+ 0 0 0 -3,-0.9 4,-2.4 -4,-0.5 -2,-0.2 0.895 108.7 47.7 -71.8 -39.5 9.8 -21.6 7.4 47 91 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.908 112.5 49.5 -63.8 -40.9 13.1 -23.4 7.8 48 92 A V H X S+ 0 0 0 -4,-2.5 4,-2.9 -5,-0.2 5,-0.2 0.931 109.6 52.0 -62.3 -45.1 11.3 -26.3 9.4 49 93 A G H X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.934 109.5 49.0 -52.7 -48.7 8.9 -26.3 6.5 50 94 A A H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.874 111.2 50.2 -64.0 -37.3 11.8 -26.5 4.0 51 95 A V H X S+ 0 0 2 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.943 112.1 46.4 -62.7 -48.0 13.3 -29.3 6.0 52 96 A L H < S+ 0 0 9 -4,-2.9 117,-0.3 1,-0.2 -2,-0.2 0.745 115.1 49.9 -67.6 -22.4 10.0 -31.3 6.0 53 97 A Q H < S+ 0 0 63 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.873 122.3 26.7 -77.3 -41.1 9.7 -30.5 2.2 54 98 A T H < S+ 0 0 61 -4,-2.1 2,-0.3 -5,-0.2 -2,-0.2 0.610 99.6 85.2-108.6 -16.8 13.2 -31.6 1.1 55 99 A K < - 0 0 48 -4,-2.3 2,-0.1 -5,-0.2 -4,-0.0 -0.648 68.3-124.2 -94.5 148.1 14.5 -34.2 3.5 56 100 A S > - 0 0 46 -2,-0.3 4,-1.8 1,-0.1 5,-0.2 -0.348 33.4-103.4 -73.8 164.4 14.0 -38.0 3.4 57 101 A D H > S+ 0 0 95 1,-0.2 4,-1.2 2,-0.2 5,-0.2 0.910 124.5 51.1 -52.8 -48.1 12.6 -39.9 6.4 58 102 A E H > S+ 0 0 139 1,-0.2 4,-1.2 2,-0.2 3,-0.5 0.911 107.4 52.5 -56.4 -45.5 16.1 -41.2 7.2 59 103 A E H 4 S+ 0 0 77 1,-0.2 29,-0.4 2,-0.2 -1,-0.2 0.859 107.9 52.2 -61.5 -33.4 17.4 -37.7 7.0 60 104 A L H < S+ 0 0 12 -4,-1.8 29,-1.2 1,-0.2 28,-0.3 0.738 113.7 43.2 -73.1 -24.6 14.8 -36.5 9.5 61 105 A E H < S+ 0 0 150 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.507 89.2 116.1 -97.8 -9.4 15.7 -39.3 11.9 62 106 A E S < S- 0 0 113 -4,-1.2 26,-0.6 -5,-0.2 2,-0.5 -0.299 71.6-116.2 -59.4 141.5 19.5 -38.8 11.5 63 107 A T E -G 87 0C 81 24,-0.2 2,-0.5 25,-0.1 24,-0.2 -0.725 25.0-154.6 -83.1 126.2 21.4 -37.7 14.6 64 108 A I E -G 86 0C 40 22,-3.0 22,-2.0 -2,-0.5 2,-0.3 -0.900 10.6-160.2-100.5 118.6 22.9 -34.2 14.2 65 109 A T + 0 0 106 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.758 15.2 166.6-104.0 153.1 25.9 -33.6 16.4 66 110 A Y - 0 0 15 16,-0.5 2,-0.2 -2,-0.3 19,-0.1 -0.942 26.4-113.3-155.2 166.4 27.4 -30.3 17.4 67 111 A S >> - 0 0 37 -2,-0.3 3,-1.2 1,-0.1 4,-0.6 -0.630 28.0-109.4-109.6 167.6 29.8 -28.8 20.0 68 112 A E G >4 S+ 0 0 116 1,-0.3 3,-1.3 -2,-0.2 -1,-0.1 0.881 120.3 59.5 -55.7 -39.0 29.7 -26.6 23.0 69 113 A E G 34 S+ 0 0 155 1,-0.3 -1,-0.3 -3,-0.0 0, 0.0 0.724 96.7 61.3 -64.2 -22.5 31.4 -24.0 20.9 70 114 A D G <4 S+ 0 0 82 -3,-1.2 -1,-0.3 2,-0.0 2,-0.2 0.690 79.3 107.1 -78.1 -19.2 28.5 -24.1 18.4 71 115 A L << - 0 0 32 -3,-1.3 2,-0.2 -4,-0.6 3,-0.1 -0.428 52.2-166.8 -67.6 126.1 26.0 -22.9 21.0 72 116 A V - 0 0 42 -2,-0.2 30,-0.3 1,-0.2 29,-0.1 -0.582 41.3 -57.0-102.4 172.7 24.8 -19.3 20.5 73 117 A T S S+ 0 0 107 -2,-0.2 28,-0.2 1,-0.2 -1,-0.2 -0.163 117.4 17.9 -49.6 139.2 22.9 -17.1 23.0 74 118 A Y S S+ 0 0 141 1,-0.1 27,-2.6 27,-0.1 28,-0.2 0.990 70.9 145.6 58.4 75.5 19.6 -18.6 24.2 75 119 A S > + 0 0 3 25,-0.2 4,-2.2 26,-0.2 5,-0.2 -0.526 8.3 160.1-134.2 61.0 19.7 -22.3 23.4 76 120 A P T 4 S+ 0 0 29 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.838 77.1 33.1 -61.3 -37.1 17.8 -23.9 26.3 77 121 A I T >4 S+ 0 0 44 2,-0.1 3,-1.8 1,-0.1 4,-0.3 0.931 119.0 47.5 -85.5 -51.3 17.1 -27.2 24.6 78 122 A T G >4 S+ 0 0 0 1,-0.3 3,-1.6 2,-0.2 7,-0.1 0.816 102.4 65.2 -63.3 -28.7 20.2 -27.7 22.4 79 123 A E G 3< S+ 0 0 103 -4,-2.2 3,-0.3 1,-0.3 -1,-0.3 0.667 96.8 59.2 -69.4 -11.9 22.5 -26.8 25.3 80 124 A Q G < S+ 0 0 120 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.576 107.1 44.8 -85.2 -11.6 21.2 -30.0 27.0 81 125 A H <> + 0 0 59 -3,-1.6 4,-2.5 -4,-0.3 3,-0.3 0.059 64.8 121.5-129.0 25.0 22.3 -32.3 24.2 82 126 A V T 4 S+ 0 0 28 -3,-0.3 -16,-0.5 1,-0.2 -1,-0.1 0.885 81.2 48.2 -53.1 -41.9 25.9 -31.3 23.2 83 127 A D T 4 S+ 0 0 157 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.807 125.1 23.5 -73.9 -30.3 27.2 -34.8 24.0 84 128 A E T 4 S- 0 0 107 -3,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.548 95.7-138.2-117.7 -11.5 24.6 -36.9 22.2 85 129 A G < - 0 0 7 -4,-2.5 2,-0.3 -19,-0.1 -20,-0.2 -0.135 13.7-107.0 77.6-177.8 23.1 -34.7 19.4 86 130 A M E -G 64 0C 6 -22,-2.0 -22,-3.0 -4,-0.1 2,-0.1 -0.972 22.2-108.9-146.2 155.1 19.5 -34.4 18.3 87 131 A T E > -G 63 0C 27 -2,-0.3 4,-2.7 -24,-0.2 5,-0.2 -0.481 35.5-110.2 -80.3 160.7 17.4 -35.4 15.3 88 132 A L H > S+ 0 0 6 -26,-0.6 4,-2.7 -29,-0.4 -27,-0.1 0.836 121.1 53.0 -58.1 -34.0 16.2 -32.7 12.8 89 133 A V H > S+ 0 0 51 -29,-1.2 4,-2.4 2,-0.2 -1,-0.2 0.922 110.2 46.3 -70.0 -41.0 12.6 -33.2 14.1 90 134 A E H > S+ 0 0 102 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.889 113.3 50.2 -64.6 -39.3 13.8 -32.6 17.7 91 135 A I H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.927 109.6 51.0 -63.0 -44.1 15.7 -29.6 16.5 92 136 A A H X S+ 0 0 4 -4,-2.7 4,-2.6 1,-0.2 5,-0.3 0.919 109.1 51.2 -57.2 -46.5 12.6 -28.3 14.7 93 137 A D H X S+ 0 0 48 -4,-2.4 4,-2.7 1,-0.2 5,-0.5 0.923 111.4 47.1 -58.3 -45.5 10.6 -28.7 17.8 94 138 A A H X S+ 0 0 1 -4,-2.2 6,-1.8 1,-0.2 4,-1.5 0.899 112.4 49.9 -64.3 -41.7 13.1 -26.8 19.9 95 139 A A H X S+ 0 0 0 -4,-2.5 4,-0.6 4,-0.2 -2,-0.2 0.924 119.9 34.7 -63.8 -45.6 13.3 -24.0 17.3 96 140 A I H < S+ 0 0 0 -4,-2.6 108,-0.2 -5,-0.2 -2,-0.2 0.950 124.1 37.4 -77.7 -49.0 9.6 -23.5 17.0 97 141 A R H < S+ 0 0 56 -4,-2.7 87,-1.9 -5,-0.3 88,-0.2 0.771 135.2 18.7 -80.9 -24.7 8.3 -24.2 20.5 98 142 A Y H < S- 0 0 76 -4,-1.5 -3,-0.2 -5,-0.5 -1,-0.2 0.445 95.1-123.1-122.1 -6.6 11.1 -22.6 22.5 99 143 A S < - 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