==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 15-JUL-08 3DTM . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR I.KATHER,R.P.JAKOB,H.DOBBEK,F.X.SCHMID . 263 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11044.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 183 69.6 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 . 38 14.4 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 . 5 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 89 33.8 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 0 0 0 0 0 1 2 1 1 2 0 0 1 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 . 0 2 0 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 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 26 A H >> 0 0 87 0, 0.0 3,-1.6 0, 0.0 4,-1.0 0.000 360.0 360.0 360.0 137.5 13.2 -5.9 47.2 2 27 A P H 3> + 0 0 79 0, 0.0 4,-1.5 0, 0.0 3,-0.1 0.751 360.0 64.1 -47.8 -34.8 12.0 -9.4 46.2 3 28 A E H 3> S+ 0 0 100 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.804 99.1 53.5 -63.4 -33.0 8.3 -8.3 46.6 4 29 A T H <> S+ 0 0 2 -3,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.843 105.9 53.0 -63.7 -36.3 8.7 -5.8 43.8 5 30 A L H X S+ 0 0 39 -4,-1.0 4,-2.3 2,-0.2 -2,-0.2 0.837 105.7 54.9 -70.2 -30.9 10.0 -8.6 41.6 6 31 A V H X S+ 0 0 102 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.923 110.2 45.1 -64.1 -45.7 6.8 -10.5 42.5 7 32 A K H X S+ 0 0 26 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.884 110.2 55.4 -68.0 -37.1 4.7 -7.6 41.3 8 33 A V H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.947 111.0 43.8 -58.9 -47.3 6.9 -7.3 38.2 9 34 A K H X S+ 0 0 117 -4,-2.3 4,-3.0 1,-0.2 5,-0.2 0.870 110.6 56.4 -65.4 -39.0 6.2 -10.9 37.3 10 35 A D H X S+ 0 0 64 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.873 108.1 47.6 -54.6 -44.1 2.6 -10.4 38.2 11 36 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 6,-0.3 0.893 112.3 50.4 -66.6 -40.0 2.5 -7.5 35.6 12 37 A E H X>S+ 0 0 19 -4,-2.2 5,-1.8 2,-0.2 4,-1.7 0.943 114.4 42.4 -58.0 -54.2 4.2 -9.8 33.1 13 38 A D H <5S+ 0 0 89 -4,-3.0 -2,-0.2 2,-0.2 -1,-0.2 0.902 117.8 44.6 -63.1 -45.9 1.8 -12.6 33.5 14 39 A Q H <5S+ 0 0 131 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.887 117.7 44.6 -68.1 -39.9 -1.3 -10.5 33.6 15 40 A L H <5S- 0 0 13 -4,-2.4 227,-0.6 -5,-0.2 228,-0.3 0.761 101.4-136.7 -75.0 -25.5 -0.2 -8.4 30.7 16 41 A G T <5S+ 0 0 63 -4,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.817 70.1 100.7 71.4 33.4 0.8 -11.6 28.8 17 42 A A S -A 232 0A 35 5,-2.6 4,-2.2 -2,-0.4 207,-0.2 -0.645 18.6-151.3 -69.4 119.3 21.6 3.3 42.9 26 51 A L T 4 S+ 0 0 14 205,-2.1 -1,-0.2 -2,-0.5 206,-0.2 0.891 92.3 49.1 -58.8 -40.6 22.2 6.8 41.6 27 52 A N T 4 S+ 0 0 144 204,-0.6 -1,-0.2 1,-0.2 205,-0.1 0.971 127.4 15.4 -64.6 -59.9 25.3 7.2 43.9 28 53 A S T 4 S- 0 0 71 2,-0.1 -2,-0.2 0, 0.0 -1,-0.2 0.591 90.1-123.1 -93.9 -18.6 27.2 4.0 43.3 29 54 A G < + 0 0 22 -4,-2.2 2,-0.2 1,-0.3 -3,-0.1 0.501 58.6 155.1 80.0 5.1 25.8 2.6 40.1 30 55 A K - 0 0 137 -5,-0.1 -5,-2.6 1,-0.1 2,-0.6 -0.462 48.1-121.9 -73.9 132.7 25.1 -0.6 42.0 31 56 A I E -B 24 0A 78 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.658 29.5-178.1 -75.2 116.7 22.2 -2.7 40.6 32 57 A L E - 0 0 54 -9,-2.6 2,-0.3 -2,-0.6 -1,-0.2 0.922 65.2 -9.5 -85.8 -46.5 19.6 -3.0 43.4 33 58 A E E +B 23 0A 47 -10,-0.9 -10,-2.1 2,-0.0 -1,-0.3 -0.967 65.3 179.2-145.6 160.1 17.0 -5.2 41.6 34 59 A S E -B 22 0A 50 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.984 14.7-178.6-161.2 156.4 16.5 -6.4 38.1 35 60 A F E S-B 21 0A 49 -14,-2.1 -14,-2.8 -2,-0.3 -2,-0.0 -0.901 86.0 -14.1-158.4 121.0 14.2 -8.6 36.0 36 61 A R S > S+ 0 0 88 -2,-0.3 3,-1.6 -16,-0.2 -14,-0.1 0.780 84.6 151.9 48.8 31.7 14.9 -9.1 32.2 37 62 A S T 3 + 0 0 16 1,-0.3 122,-2.4 -16,-0.2 123,-0.4 0.554 66.3 49.3 -72.8 -7.4 17.3 -6.2 32.5 38 63 A E T 3 S+ 0 0 154 120,-0.2 2,-0.3 119,-0.1 -1,-0.3 0.264 89.2 99.7-113.8 8.4 19.5 -7.5 29.6 39 64 A E S < S- 0 0 64 -3,-1.6 2,-0.2 1,-0.0 120,-0.1 -0.753 77.3-110.2 -93.5 146.7 16.7 -8.1 27.1 40 65 A R + 0 0 66 -2,-0.3 117,-0.2 117,-0.2 -2,-0.1 -0.522 38.6 173.7 -80.5 141.7 15.9 -5.5 24.4 41 66 A F E -E 156 0B 0 115,-2.6 115,-1.9 -2,-0.2 198,-0.0 -0.981 42.0 -87.9-140.3 152.5 12.8 -3.4 24.4 42 67 A P E -E 155 0B 11 0, 0.0 113,-0.2 0, 0.0 196,-0.2 -0.351 30.8-149.8 -55.5 133.8 11.4 -0.5 22.3 43 68 A M > + 0 0 2 111,-2.0 3,-1.7 1,-0.2 4,-0.1 0.765 28.3 179.3 -79.7 -27.1 12.7 2.8 23.8 44 69 A M G > - 0 0 2 110,-0.5 3,-0.7 100,-0.4 -1,-0.2 -0.368 66.5 -21.5 62.8-134.1 9.6 4.7 22.7 45 70 A S G > S+ 0 0 10 1,-0.2 3,-1.6 2,-0.1 4,-0.3 0.510 122.4 86.3 -85.6 -5.8 9.7 8.3 23.7 46 71 A T G X> S+ 0 0 0 -3,-1.7 3,-1.0 1,-0.3 4,-0.6 0.753 73.8 72.6 -65.9 -21.5 12.2 7.6 26.5 47 72 A F H <> S+ 0 0 0 -3,-0.7 4,-2.6 1,-0.2 -1,-0.3 0.692 78.6 76.4 -65.9 -18.1 14.9 8.0 23.9 48 73 A K H <> S+ 0 0 0 -3,-1.6 4,-2.7 1,-0.2 -1,-0.2 0.837 88.6 57.3 -68.7 -31.7 14.3 11.8 23.9 49 74 A V H <> S+ 0 0 0 -3,-1.0 4,-1.6 -4,-0.3 -1,-0.2 0.905 110.2 43.9 -54.8 -44.9 16.2 12.0 27.3 50 75 A L H X S+ 0 0 1 -4,-0.6 4,-2.5 -3,-0.2 -2,-0.2 0.911 110.8 56.1 -70.3 -43.3 19.2 10.4 25.6 51 76 A L H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.941 110.2 43.1 -50.2 -53.8 18.7 12.7 22.6 52 77 A a H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.807 108.6 59.8 -70.9 -25.8 18.9 15.8 24.7 53 78 A G H X S+ 0 0 0 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.936 107.2 46.5 -57.5 -49.7 21.8 14.3 26.6 54 79 A A H X S+ 0 0 1 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.876 112.9 50.1 -58.7 -41.7 23.7 14.2 23.2 55 80 A I H X S+ 0 0 0 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.898 108.9 49.7 -66.1 -43.7 22.6 17.7 22.5 56 81 A L H X S+ 0 0 1 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.862 108.0 56.9 -66.5 -32.0 23.8 19.0 25.8 57 82 A S H X S+ 0 0 27 -4,-1.9 4,-1.3 2,-0.2 -1,-0.2 0.866 105.1 48.9 -62.0 -41.6 27.0 17.3 25.1 58 83 A R H <>S+ 0 0 76 -4,-1.7 5,-2.9 2,-0.2 6,-0.7 0.856 110.5 52.6 -66.3 -35.6 27.5 19.2 21.8 59 84 A I H ><5S+ 0 0 33 -4,-1.9 3,-2.5 4,-0.2 5,-0.3 0.977 106.7 51.8 -61.3 -54.1 26.7 22.4 23.8 60 85 A D H 3<5S+ 0 0 54 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.811 111.2 48.3 -45.9 -39.5 29.5 21.5 26.4 61 86 A A T 3<5S- 0 0 71 -4,-1.3 -1,-0.3 -5,-0.1 -2,-0.2 0.362 117.8-113.8 -89.4 3.4 32.0 21.0 23.6 62 87 A G T < 5S+ 0 0 67 -3,-2.5 -3,-0.2 2,-0.2 -2,-0.1 0.694 88.0 113.1 73.2 20.9 31.0 24.3 22.0 63 88 A Q S - 0 0 121 -2,-0.3 3,-2.1 1,-0.1 29,-0.4 -0.996 14.1-140.6-130.3 132.8 24.2 26.5 21.6 66 91 A L T 3 S+ 0 0 31 -2,-0.4 29,-2.5 1,-0.3 30,-0.3 0.822 105.8 50.8 -44.9 -41.0 21.1 26.3 23.8 67 92 A G T 3 S+ 0 0 34 27,-0.2 -1,-0.3 26,-0.2 2,-0.2 0.452 78.3 124.4 -86.4 -1.8 19.9 29.6 22.4 68 93 A R < - 0 0 92 -3,-2.1 26,-1.5 25,-0.1 2,-0.3 -0.438 56.7-134.7 -64.7 126.9 20.3 28.8 18.7 69 94 A R E -F 93 0C 112 24,-0.2 2,-0.4 -2,-0.2 24,-0.3 -0.581 17.6-163.2 -86.4 139.7 17.0 29.4 16.8 70 95 A I E -F 92 0C 22 22,-2.8 22,-2.2 -2,-0.3 2,-0.3 -0.993 1.5-158.6-126.2 130.9 15.8 26.8 14.3 71 96 A H + 0 0 118 -2,-0.4 2,-0.2 20,-0.2 17,-0.1 -0.847 19.1 160.8-108.1 147.8 13.1 27.4 11.6 72 97 A Y - 0 0 21 16,-0.4 2,-0.2 -2,-0.3 19,-0.1 -0.841 26.7-112.6-152.8 177.9 11.1 24.7 9.9 73 98 A S > - 0 0 55 -2,-0.2 3,-1.7 1,-0.1 4,-0.4 -0.728 32.3 -98.9-122.8 173.7 7.9 24.2 7.9 74 99 A Q G > S+ 0 0 137 1,-0.3 3,-1.9 -2,-0.2 -1,-0.1 0.864 118.3 64.4 -51.3 -41.0 4.5 22.6 8.1 75 100 A N G 3 S+ 0 0 153 1,-0.3 -1,-0.3 -3,-0.0 0, 0.0 0.617 94.6 58.8 -63.4 -18.9 5.8 19.7 6.1 76 101 A D G < S+ 0 0 73 -3,-1.7 -1,-0.3 2,-0.1 2,-0.2 0.631 83.3 109.1 -80.6 -17.2 8.2 18.8 8.9 77 102 A L < - 0 0 45 -3,-1.9 2,-0.2 -4,-0.4 3,-0.1 -0.432 46.2-178.8 -71.1 129.3 5.3 18.4 11.3 78 103 A V - 0 0 40 -2,-0.2 30,-0.3 1,-0.2 29,-0.1 -0.617 43.0 -57.6-114.6 177.0 4.5 14.8 12.4 79 104 A E S S+ 0 0 152 -2,-0.2 28,-0.2 1,-0.2 -1,-0.2 -0.238 117.3 21.2 -56.5 143.2 1.8 13.4 14.7 80 105 A Y + 0 0 104 1,-0.1 27,-2.8 27,-0.1 28,-0.3 0.988 69.4 145.3 56.8 71.2 1.8 14.8 18.2 81 106 A S > + 0 0 3 25,-0.2 4,-2.0 26,-0.2 5,-0.1 -0.498 8.3 159.3-127.2 65.8 3.6 18.0 17.9 82 107 A P T 4 S+ 0 0 32 0, 0.0 -1,-0.1 0, 0.0 23,-0.1 0.821 79.4 30.7 -56.8 -36.9 1.7 20.2 20.5 83 108 A V T >4 S+ 0 0 37 2,-0.1 3,-2.0 -3,-0.1 -2,-0.1 0.933 118.9 49.6 -88.8 -51.1 4.6 22.7 20.9 84 109 A T G >4 S+ 0 0 0 1,-0.3 3,-1.5 2,-0.2 7,-0.1 0.787 101.8 62.3 -64.6 -29.9 6.3 22.7 17.4 85 110 A E G 3< S+ 0 0 99 -4,-2.0 3,-0.4 1,-0.3 -1,-0.3 0.622 99.3 59.5 -68.3 -11.0 3.0 23.2 15.5 86 111 A K G < S+ 0 0 150 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.250 103.6 49.9-100.5 6.8 2.6 26.5 17.3 87 112 A H <> + 0 0 52 -3,-1.5 4,-1.5 2,-0.1 -15,-0.2 -0.088 57.4 128.1-139.0 39.3 5.9 28.0 16.0 88 113 A L T 4 S+ 0 0 50 -3,-0.4 -16,-0.4 1,-0.2 -2,-0.1 0.865 86.2 38.0 -64.3 -32.1 6.1 27.6 12.2 89 114 A T T 4 S+ 0 0 128 1,-0.1 -1,-0.2 2,-0.1 -2,-0.1 0.869 124.7 33.6 -86.9 -41.8 6.8 31.4 11.8 90 115 A D T 4 S- 0 0 63 1,-0.2 -2,-0.2 -4,-0.1 -1,-0.1 0.620 94.1-148.5 -92.3 -13.1 9.1 32.2 14.8 91 116 A G < - 0 0 0 -4,-1.5 2,-0.3 -19,-0.1 -20,-0.2 -0.118 17.0 -98.6 68.1-175.9 10.9 28.9 15.0 92 117 A M E -F 70 0C 1 -22,-2.2 -22,-2.8 -4,-0.1 2,-0.1 -0.974 24.0-116.2-139.8 153.8 12.2 27.5 18.3 93 118 A T E > -F 69 0C 12 -2,-0.3 4,-2.6 -24,-0.3 -24,-0.2 -0.442 34.5-106.6 -85.0 164.4 15.6 27.5 20.1 94 119 A V H > S+ 0 0 0 -26,-1.5 4,-2.3 -29,-0.4 -27,-0.2 0.887 123.9 51.7 -57.6 -40.1 17.5 24.3 20.9 95 120 A R H > S+ 0 0 111 -29,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.926 109.9 47.2 -58.6 -51.5 16.4 24.8 24.5 96 121 A E H > S+ 0 0 81 -30,-0.3 4,-2.5 1,-0.2 -2,-0.2 0.851 111.9 52.1 -60.4 -37.0 12.8 25.2 23.6 97 122 A L H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.886 111.1 45.7 -68.5 -39.3 13.0 22.1 21.4 98 123 A a H X S+ 0 0 0 -4,-2.3 4,-3.2 2,-0.2 5,-0.3 0.911 113.1 50.4 -71.1 -38.1 14.6 20.0 24.2 99 124 A S H X>S+ 0 0 42 -4,-2.6 4,-2.6 2,-0.2 5,-0.7 0.937 113.4 46.1 -59.4 -47.4 11.9 21.3 26.6 100 125 A A H X5S+ 0 0 2 -4,-2.5 6,-2.5 3,-0.2 4,-1.1 0.904 115.5 46.9 -59.0 -44.9 9.2 20.4 24.1 101 126 A A H <5S+ 0 0 0 -4,-2.4 4,-0.5 4,-0.3 -2,-0.2 0.908 123.4 31.5 -67.2 -46.8 10.8 17.0 23.5 102 127 A I H <5S+ 0 0 0 -4,-3.2 -2,-0.2 -5,-0.2 -3,-0.2 0.955 127.6 33.7 -78.1 -52.4 11.2 16.1 27.1 103 128 A T H <5S+ 0 0 13 -4,-2.6 87,-2.5 -5,-0.3 88,-0.4 0.787 135.9 23.3 -82.7 -24.6 8.4 17.8 29.0 104 129 A M S < - 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