==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-SEP-09 3JYI . COMPND 2 MOLECULE: BETA-LACTAMASE TEM; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR N.G.BROWN,T.G.PALZKILL,B.V.V.PRASAD,S.SHANKER . 1578 6 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 64917.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1118 70.8 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 . 230 14.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 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 . 17 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 201 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 541 34.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 39 2.5 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 11 7 6 6 12 0 0 6 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 12 0 6 0 0 6 12 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 . 11 1 0 6 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 79 0, 0.0 4,-1.8 0, 0.0 3,-1.5 0.000 360.0 360.0 360.0 134.7 2.5 -7.7 80.7 2 27 A P H 3> + 0 0 83 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.755 360.0 53.6 -45.9 -36.8 6.3 -7.8 81.3 3 28 A E H 3> S+ 0 0 97 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.759 105.0 52.2 -75.6 -28.6 6.1 -11.5 82.5 4 29 A T H <> S+ 0 0 1 -3,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.908 109.2 52.0 -69.8 -41.0 4.3 -12.6 79.3 5 30 A L H X S+ 0 0 32 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.880 106.4 53.7 -58.5 -42.3 7.1 -11.0 77.4 6 31 A V H X S+ 0 0 84 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.903 109.1 48.4 -58.4 -43.1 9.6 -12.9 79.5 7 32 A K H X S+ 0 0 19 -4,-1.6 4,-1.7 2,-0.2 -2,-0.2 0.868 108.2 54.5 -67.7 -38.0 7.9 -16.2 78.5 8 33 A V H >X S+ 0 0 0 -4,-2.3 4,-1.5 2,-0.2 3,-0.7 0.972 108.5 48.2 -56.0 -55.2 7.9 -15.2 74.9 9 34 A K H 3X S+ 0 0 104 -4,-2.5 4,-1.6 1,-0.3 3,-0.3 0.882 109.9 53.0 -53.9 -40.9 11.6 -14.7 75.0 10 35 A D H 3X S+ 0 0 58 -4,-2.1 4,-2.2 1,-0.2 -1,-0.3 0.832 102.4 59.4 -63.5 -31.6 11.9 -18.1 76.7 11 36 A A H S+ 0 0 29 -4,-1.5 4,-2.3 -3,-0.3 5,-1.1 0.940 108.9 48.9 -59.1 -47.6 12.6 -18.5 71.5 13 38 A D H <5S+ 0 0 122 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.907 111.7 48.6 -61.2 -42.0 15.3 -20.2 73.5 14 39 A Q H <5S+ 0 0 109 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.795 121.7 33.8 -70.5 -28.9 13.4 -23.4 73.7 15 40 A L H <5S- 0 0 15 -4,-1.6 227,-0.6 -3,-0.3 228,-0.3 0.614 96.7-132.7-100.1 -18.3 12.6 -23.6 70.0 16 41 A G T <5S+ 0 0 63 -4,-2.3 2,-0.3 1,-0.3 -3,-0.2 0.934 72.3 102.3 60.1 48.7 15.8 -22.0 68.7 17 42 A A S -A 232 0A 47 5,-2.4 4,-1.8 -2,-0.4 207,-0.2 -0.737 25.2-143.8 -75.8 121.8 -6.9 -3.8 73.0 26 51 A L T 4 S+ 0 0 18 205,-2.3 -1,-0.2 -2,-0.6 206,-0.1 0.822 93.0 37.2 -59.3 -34.9 -9.9 -4.7 71.0 27 52 A N T 4 S+ 0 0 133 204,-0.5 -1,-0.1 1,-0.1 205,-0.1 0.974 129.3 24.8 -83.0 -65.9 -11.6 -1.4 71.6 28 53 A S T 4 S- 0 0 80 1,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.791 91.2-138.5 -70.3 -28.4 -8.9 1.3 71.5 29 54 A G < + 0 0 18 -4,-1.8 -3,-0.1 1,-0.3 -1,-0.1 0.455 48.4 154.4 79.9 0.4 -6.6 -0.9 69.4 30 55 A K - 0 0 136 -6,-0.1 -5,-2.4 1,-0.1 2,-0.5 -0.295 50.7-109.9 -61.7 143.8 -3.7 0.3 71.5 31 56 A I E +B 24 0A 87 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.671 35.3 176.9 -81.0 123.1 -0.7 -2.0 71.7 32 57 A L E - 0 0 55 -9,-2.9 2,-0.3 -2,-0.5 -8,-0.2 0.686 68.4 -1.2 -98.9 -23.8 -0.4 -3.6 75.2 33 58 A E E +B 23 0A 34 -10,-1.0 -10,-1.9 -29,-0.0 -1,-0.4 -0.954 66.6 174.8-166.2 143.7 2.6 -5.9 74.5 34 59 A S E -B 22 0A 44 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.993 16.4-178.8-159.4 151.7 4.8 -6.7 71.6 35 60 A F E S-B 21 0A 37 -14,-2.5 -14,-2.2 -2,-0.3 -2,-0.0 -0.887 86.7 -10.5-152.1 118.6 7.9 -8.6 70.5 36 61 A R S > S+ 0 0 68 -2,-0.3 3,-1.2 -16,-0.2 123,-0.1 0.925 78.6 167.8 53.3 47.8 9.2 -8.5 66.8 37 62 A P T 3 S+ 0 0 35 0, 0.0 122,-2.6 0, 0.0 123,-0.4 0.777 71.3 40.2 -60.7 -27.5 5.9 -6.8 66.0 38 63 A E T 3 S+ 0 0 147 120,-0.2 2,-0.2 119,-0.1 -2,-0.1 0.108 88.2 103.3-119.9 22.5 7.2 -5.8 62.6 39 64 A E S < S- 0 0 64 -3,-1.2 2,-0.4 1,-0.0 120,-0.1 -0.651 72.3-108.5 -94.4 160.5 9.2 -8.8 61.3 40 65 A R + 0 0 60 -2,-0.2 117,-0.2 117,-0.2 110,-0.1 -0.736 37.1 171.9 -98.3 138.1 7.7 -11.2 58.7 41 66 A F E -E 156 0B 0 115,-2.5 115,-2.2 -2,-0.4 2,-0.2 -0.957 42.8 -91.2-133.9 154.6 6.4 -14.7 59.3 42 67 A P E -E 155 0B 13 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.517 30.0-149.4 -60.8 128.2 4.6 -17.2 57.2 43 68 A M > + 0 0 2 111,-2.3 3,-1.4 -2,-0.2 112,-0.1 0.812 28.2 178.3 -64.8 -38.1 0.8 -16.8 57.8 44 69 A M G > - 0 0 3 110,-0.5 3,-2.0 100,-0.4 4,-0.2 -0.225 67.1 -18.2 57.0-152.9 -0.0 -20.4 57.2 45 70 A S G > S+ 0 0 12 167,-0.4 3,-1.5 1,-0.3 4,-0.3 0.562 120.0 91.3 -61.5 -4.6 -3.7 -21.4 57.5 46 71 A T G X> S+ 0 0 0 -3,-1.4 3,-0.8 1,-0.3 4,-0.6 0.700 73.1 66.8 -62.8 -20.1 -4.0 -18.2 59.5 47 72 A F H <> S+ 0 0 0 -3,-2.0 4,-2.7 1,-0.2 3,-0.3 0.739 78.0 82.1 -73.2 -23.2 -5.0 -16.5 56.2 48 73 A K H <> S+ 0 0 0 -3,-1.5 4,-2.0 1,-0.3 -1,-0.2 0.765 89.4 53.2 -59.6 -24.6 -8.2 -18.4 55.9 49 74 A V H <> S+ 0 0 0 -3,-0.8 4,-1.3 -4,-0.3 -1,-0.3 0.916 109.1 47.6 -73.2 -45.5 -9.8 -15.9 58.3 50 75 A L H X S+ 0 0 0 -4,-0.6 4,-1.6 -3,-0.3 -2,-0.2 0.890 111.2 54.4 -56.2 -41.0 -8.7 -13.0 56.1 51 76 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 3,-0.5 0.951 107.5 46.1 -58.8 -54.9 -10.1 -15.0 53.1 52 77 A a H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.3 -1,-0.2 0.745 107.8 60.6 -65.5 -21.0 -13.6 -15.5 54.6 53 78 A G H X S+ 0 0 0 -4,-1.3 4,-1.9 2,-0.2 -1,-0.3 0.893 105.5 46.3 -68.1 -40.3 -13.4 -11.8 55.5 54 79 A A H X S+ 0 0 4 -4,-1.6 4,-1.5 -3,-0.5 -2,-0.2 0.919 111.4 52.0 -66.9 -44.0 -13.1 -11.0 51.8 55 80 A V H X S+ 0 0 1 -4,-2.4 4,-2.1 1,-0.2 3,-0.3 0.919 110.8 47.8 -57.5 -45.3 -15.9 -13.4 50.9 56 81 A L H X S+ 0 0 1 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.861 104.5 60.1 -65.3 -36.1 -18.2 -11.7 53.5 57 82 A S H X S+ 0 0 34 -4,-1.9 4,-0.7 1,-0.2 -1,-0.2 0.879 108.1 46.0 -56.7 -36.4 -17.3 -8.3 52.1 58 83 A R H ><>S+ 0 0 68 -4,-1.5 5,-2.5 -3,-0.3 3,-0.8 0.902 106.5 55.9 -77.3 -43.7 -18.7 -9.4 48.8 59 84 A V H ><5S+ 0 0 38 -4,-2.1 3,-1.4 1,-0.3 5,-0.2 0.928 107.9 51.3 -50.0 -45.6 -21.8 -10.9 50.3 60 85 A D H 3<5S+ 0 0 56 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.777 110.0 50.5 -59.4 -29.3 -22.4 -7.5 51.8 61 86 A A T <<5S- 0 0 62 -3,-0.8 -1,-0.2 -4,-0.7 -2,-0.2 0.316 117.3-109.1 -97.3 8.0 -21.9 -5.9 48.4 62 87 A G T < 5S+ 0 0 71 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.688 92.5 109.6 74.6 19.7 -24.3 -8.2 46.5 63 88 A Q S - 0 0 133 -2,-0.3 3,-1.9 1,-0.1 29,-0.4 -0.989 13.0-145.3-133.4 127.6 -24.3 -15.4 48.5 66 91 A L T 3 S+ 0 0 27 -2,-0.4 29,-2.4 1,-0.3 28,-0.3 0.812 103.9 54.9 -56.5 -29.9 -23.6 -17.6 51.5 67 92 A G T 3 S+ 0 0 44 27,-0.2 -1,-0.3 26,-0.2 2,-0.0 0.580 77.9 119.0 -82.1 -10.0 -26.2 -20.0 50.3 68 93 A R < - 0 0 99 -3,-1.9 26,-1.8 25,-0.1 2,-0.4 -0.330 59.4-137.4 -61.3 134.3 -24.7 -20.5 46.8 69 94 A R E -F 93 0C 108 24,-0.2 2,-0.4 25,-0.1 24,-0.3 -0.805 15.0-159.4-105.0 136.5 -23.7 -24.1 46.2 70 95 A I E -F 92 0C 23 22,-3.2 22,-2.2 -2,-0.4 2,-0.3 -0.915 1.5-157.9-119.3 133.8 -20.5 -25.1 44.6 71 96 A H + 0 0 126 -2,-0.4 2,-0.3 20,-0.2 17,-0.1 -0.847 17.8 174.0-110.3 146.9 -19.6 -28.5 43.0 72 97 A Y - 0 0 22 16,-0.4 2,-0.3 -2,-0.3 19,-0.1 -0.890 21.9-111.2-147.6 175.4 -16.1 -29.8 42.5 73 98 A S >> - 0 0 61 -2,-0.3 3,-2.5 1,-0.1 4,-0.8 -0.729 28.3-112.7-115.2 158.7 -14.0 -32.7 41.3 74 99 A Q G >4 S+ 0 0 133 1,-0.3 3,-0.6 -2,-0.3 -1,-0.1 0.823 118.9 63.2 -47.9 -35.3 -11.8 -35.4 42.8 75 100 A N G 34 S+ 0 0 145 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.575 95.9 59.2 -71.8 -9.0 -9.0 -33.6 40.9 76 101 A D G <4 S+ 0 0 70 -3,-2.5 -1,-0.2 2,-0.1 -2,-0.2 0.753 81.2 103.6 -89.4 -29.0 -9.6 -30.5 43.0 77 102 A L << - 0 0 37 -4,-0.8 2,-0.2 -3,-0.6 3,-0.1 -0.280 49.6-175.6 -56.0 130.9 -8.8 -32.1 46.3 78 103 A V - 0 0 44 1,-0.2 30,-0.2 2,-0.0 3,-0.1 -0.595 42.5 -51.1-114.1-175.8 -5.5 -31.3 47.9 79 104 A E S S+ 0 0 140 -2,-0.2 28,-0.2 1,-0.2 -1,-0.2 -0.304 117.9 15.8 -55.9 135.3 -3.6 -32.6 51.0 80 105 A Y + 0 0 106 1,-0.1 27,-2.3 27,-0.1 28,-0.3 0.995 67.2 153.0 62.1 75.3 -5.7 -32.4 54.2 81 106 A S > + 0 0 1 25,-0.2 4,-2.3 26,-0.2 5,-0.2 -0.505 7.9 167.1-129.3 64.4 -9.4 -31.9 53.1 82 107 A P T 4 S+ 0 0 28 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.763 79.7 22.7 -54.2 -39.2 -11.3 -33.4 56.1 83 108 A V T >4 S+ 0 0 29 2,-0.1 3,-1.2 17,-0.1 -2,-0.1 0.796 118.8 56.7-101.9 -36.0 -14.7 -32.1 55.1 84 109 A T G >4 S+ 0 0 0 1,-0.3 3,-1.8 2,-0.2 7,-0.1 0.857 96.7 66.0 -65.6 -34.3 -14.4 -31.4 51.4 85 110 A E G 3< S+ 0 0 109 -4,-2.3 3,-0.5 1,-0.3 -1,-0.3 0.736 98.7 56.8 -49.6 -26.9 -13.5 -35.1 50.7 86 111 A K G < S+ 0 0 151 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.317 100.6 54.7 -98.7 9.7 -16.9 -36.0 51.9 87 112 A H <> + 0 0 45 -3,-1.8 4,-1.4 2,-0.1 -15,-0.3 -0.183 58.9 123.1-138.0 44.4 -19.0 -33.9 49.5 88 113 A L T 4 S+ 0 0 51 -3,-0.5 -16,-0.4 2,-0.2 -1,-0.1 0.903 83.6 39.4 -72.0 -40.7 -17.9 -34.8 46.0 89 114 A T T 4 S+ 0 0 135 1,-0.1 -1,-0.1 2,-0.1 -2,-0.1 0.938 128.4 28.5 -74.3 -45.9 -21.3 -35.8 44.8 90 115 A D T 4 S- 0 0 73 1,-0.2 -2,-0.2 -4,-0.1 -1,-0.1 0.619 93.3-149.7 -96.5 -15.3 -23.4 -33.1 46.5 91 116 A G < - 0 0 0 -4,-1.4 2,-0.3 -7,-0.1 -20,-0.2 -0.191 17.3 -94.3 74.2-171.1 -21.0 -30.1 46.7 92 117 A M E -F 70 0C 2 -22,-2.2 -22,-3.2 -4,-0.1 2,-0.1 -0.983 23.2-113.7-145.8 153.2 -20.9 -27.4 49.4 93 118 A T E > -F 69 0C 15 -2,-0.3 4,-1.9 -24,-0.3 -24,-0.2 -0.446 33.0-112.5 -81.8 161.7 -22.3 -24.0 50.1 94 119 A V H > S+ 0 0 0 -26,-1.8 4,-2.4 -29,-0.4 5,-0.2 0.910 122.4 54.2 -55.3 -41.2 -20.1 -20.9 50.4 95 120 A R H > S+ 0 0 110 -29,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.935 109.2 45.3 -55.5 -51.7 -21.3 -20.9 54.0 96 121 A E H > S+ 0 0 74 -30,-0.3 4,-1.8 1,-0.2 -1,-0.2 0.766 112.1 53.5 -65.0 -29.4 -20.2 -24.5 54.6 97 122 A L H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.907 109.1 46.6 -74.4 -44.9 -16.9 -23.9 52.8 98 123 A a H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 5,-0.4 0.875 112.6 50.9 -64.8 -39.5 -16.0 -20.9 55.0 99 124 A S H X S+ 0 0 42 -4,-2.2 4,-2.3 -5,-0.2 5,-0.5 0.921 112.8 46.2 -60.1 -44.6 -17.0 -22.9 58.1 100 125 A A H X S+ 0 0 3 -4,-1.8 6,-2.3 3,-0.2 4,-1.2 0.846 112.7 50.1 -70.9 -33.4 -14.7 -25.8 56.9 101 126 A A H < S+ 0 0 0 -4,-2.4 4,-0.4 4,-0.2 -2,-0.2 0.942 123.3 28.3 -69.0 -49.3 -11.8 -23.5 56.1 102 127 A I H < S+ 0 0 0 -4,-2.3 108,-0.2 -54,-0.2 -2,-0.2 0.909 127.5 42.1 -77.1 -47.0 -11.8 -21.6 59.4 103 128 A T H < S+ 0 0 10 -4,-2.3 87,-2.0 -5,-0.4 88,-0.7 0.821 134.2 16.3 -75.2 -37.0 -13.2 -24.4 61.7 104 129 A M S < S- 0 0 61 -4,-1.2 -1,-0.2 -5,-0.5 -3,-0.2 0.386 95.4-123.9-118.2 1.6 -11.3 -27.4 60.3 105 130 A S - 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