==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-MAY-04 1WE4 . COMPND 2 MOLECULE: BETA-LACTAMASE TOHO-1; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.SHIMIZU-IBUKA,H.MATSUZAWA,H.SAKAI . 261 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11320.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 71.6 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 . 42 16.1 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 . 8 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 31.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.9 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 2 1 5 0 0 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 1 0 1 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 27 A N 0 0 155 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 131.6 -3.6 8.6 25.5 2 28 A S > - 0 0 55 1,-0.1 4,-2.0 4,-0.0 5,-0.2 -0.239 360.0-103.2 -70.6 167.9 -2.2 10.3 22.4 3 29 A V H > S+ 0 0 51 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.900 124.2 53.2 -60.8 -39.5 -1.5 14.0 22.5 4 30 A Q H > S+ 0 0 84 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.904 108.2 48.8 -62.1 -42.7 -4.7 14.5 20.4 5 31 A Q H > S+ 0 0 106 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.852 110.7 51.6 -66.4 -34.0 -6.8 12.6 22.9 6 32 A Q H X S+ 0 0 71 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.886 111.1 47.4 -69.6 -38.9 -5.3 14.6 25.8 7 33 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.914 111.7 49.3 -68.6 -42.6 -6.2 17.8 24.1 8 34 A E H X S+ 0 0 121 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.912 112.6 48.6 -62.8 -40.9 -9.7 16.8 23.2 9 35 A A H X S+ 0 0 52 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.898 109.0 53.7 -64.6 -40.1 -10.2 15.7 26.9 10 36 A L H X S+ 0 0 20 -4,-2.1 4,-1.0 1,-0.2 -2,-0.2 0.924 112.2 44.1 -60.2 -45.6 -8.8 19.0 28.0 11 37 A E H >X>S+ 0 0 20 -4,-2.4 4,-0.9 1,-0.2 5,-0.7 0.914 106.5 59.9 -66.8 -43.5 -11.3 20.9 25.9 12 38 A K H 3<5S+ 0 0 165 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.832 113.0 38.4 -55.2 -35.0 -14.2 18.7 26.9 13 39 A S H 3<5S+ 0 0 88 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.647 103.2 73.9 -90.1 -16.4 -13.8 19.6 30.6 14 40 A S H <<5S- 0 0 5 -4,-1.0 -2,-0.2 -3,-0.5 -1,-0.2 0.739 91.6-132.5 -70.4 -28.3 -12.9 23.3 29.9 15 41 A G T <5S+ 0 0 53 -4,-0.9 2,-0.2 1,-0.3 -3,-0.1 0.698 77.2 66.1 80.4 18.1 -16.3 24.5 29.1 16 42 A G S >> -AB 230 29A 15 5,-2.7 4,-1.9 -2,-0.5 3,-1.0 -0.854 5.4-160.1 -93.5 107.6 8.5 21.8 16.1 25 51 A T T 345S+ 0 0 41 204,-1.9 -1,-0.1 -2,-0.9 205,-0.1 0.541 79.4 79.8 -69.6 -3.4 11.2 23.5 14.0 26 52 A A T 345S- 0 0 68 203,-0.2 -1,-0.2 202,-0.2 204,-0.1 0.925 125.6 -6.5 -66.8 -43.5 13.5 20.5 14.2 27 53 A D T <45S- 0 0 106 -3,-1.0 -2,-0.2 2,-0.1 -1,-0.1 0.241 95.9-110.8-134.9 8.7 11.5 18.8 11.4 28 54 A N T <5 + 0 0 93 -4,-1.9 -3,-0.2 1,-0.2 2,-0.1 0.702 65.1 155.5 65.3 20.0 8.6 21.2 10.9 29 55 A S E < -B 24 0A 51 -5,-0.8 -5,-2.7 -6,-0.1 2,-0.3 -0.402 27.2-149.5 -73.2 156.8 6.2 18.7 12.4 30 56 A Q E -B 23 0A 78 -7,-0.2 2,-0.5 -3,-0.1 -7,-0.2 -0.946 22.2-154.0-135.3 154.4 3.0 20.0 13.9 31 57 A I E -B 22 0A 35 -9,-1.9 -9,-2.3 -2,-0.3 2,-0.4 -0.984 30.9-176.3-123.5 112.2 0.5 19.3 16.6 32 59 A L E +B 21 0A 54 -2,-0.5 2,-0.3 -11,-0.2 -11,-0.2 -0.914 20.6 172.1-119.8 141.9 -2.8 20.9 15.7 33 60 A Y E S-B 20 0A 20 -13,-2.4 -13,-2.8 -2,-0.4 4,-0.1 -0.886 86.0 -25.3-146.6 109.3 -6.2 21.2 17.4 34 61 A R S > S+ 0 0 99 -2,-0.3 3,-1.6 -15,-0.2 123,-0.1 0.825 89.1 154.1 52.7 32.6 -8.8 23.4 15.8 35 62 A A T 3 + 0 0 4 1,-0.3 122,-2.4 -15,-0.2 123,-0.5 0.617 65.0 51.1 -67.4 -14.4 -5.8 25.1 14.3 36 63 A D T 3 S+ 0 0 124 120,-0.1 2,-0.3 119,-0.1 -1,-0.3 0.265 89.6 102.0-106.0 10.2 -7.8 26.4 11.3 37 64 A E S < S- 0 0 64 -3,-1.6 2,-0.2 -4,-0.1 120,-0.1 -0.747 74.6-115.9 -95.7 141.7 -10.6 27.9 13.3 38 65 A R + 0 0 95 -2,-0.3 2,-0.3 117,-0.2 117,-0.2 -0.503 33.2 177.0 -78.7 143.8 -10.8 31.6 14.0 39 66 A F E -E 154 0B 2 115,-2.3 115,-1.7 -2,-0.2 2,-0.2 -0.979 39.7 -99.6-140.0 148.3 -10.4 33.1 17.4 40 67 A A E -E 153 0B 12 -2,-0.3 113,-0.3 113,-0.2 112,-0.1 -0.503 30.6-147.5 -67.3 137.7 -10.4 36.8 18.5 41 68 A M > - 0 0 1 111,-2.4 3,-2.0 1,-0.2 -1,-0.1 0.777 21.5-177.8 -80.2 -27.4 -6.8 37.7 19.0 42 69 A a G > S- 0 0 1 110,-0.5 3,-1.6 100,-0.5 -1,-0.2 -0.339 73.4 -14.6 57.2-142.8 -7.2 40.2 21.9 43 70 A S G > S+ 0 0 7 1,-0.3 3,-1.8 167,-0.2 4,-0.3 0.532 120.0 85.2 -68.0 -6.3 -3.8 41.7 22.7 44 71 A T G X S+ 0 0 0 -3,-2.0 3,-1.2 1,-0.3 4,-0.4 0.752 78.2 71.2 -67.7 -16.2 -1.8 39.0 20.8 45 72 A S G X> S+ 0 0 1 -3,-1.6 4,-1.5 1,-0.2 3,-0.5 0.683 76.9 80.0 -70.1 -16.1 -2.4 41.2 17.8 46 73 A K H <> S+ 0 0 0 -3,-1.8 4,-2.5 1,-0.2 -1,-0.2 0.809 82.5 63.6 -61.1 -28.8 0.1 43.7 19.3 47 74 A V H <> S+ 0 0 2 -3,-1.2 4,-2.4 -4,-0.3 -1,-0.2 0.915 102.0 49.0 -62.1 -42.1 2.9 41.5 17.9 48 75 A M H <> S+ 0 0 1 -3,-0.5 4,-1.9 -4,-0.4 -1,-0.2 0.892 111.5 48.7 -66.4 -39.5 1.8 42.2 14.3 49 76 A A H X S+ 0 0 0 -4,-1.5 4,-1.6 2,-0.2 -2,-0.2 0.929 113.6 45.7 -66.7 -44.4 1.6 46.0 14.9 50 77 A A H X S+ 0 0 1 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.907 112.8 51.3 -65.1 -39.3 5.0 46.1 16.5 51 78 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.858 104.8 57.1 -65.7 -34.7 6.5 43.9 13.8 52 79 A A H X S+ 0 0 5 -4,-1.9 4,-1.7 1,-0.2 -1,-0.2 0.891 108.3 46.4 -63.7 -39.2 5.0 46.2 11.1 53 80 A V H X S+ 0 0 4 -4,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.881 109.8 54.2 -70.5 -37.3 6.9 49.1 12.6 54 81 A L H X S+ 0 0 0 -4,-2.0 4,-0.8 1,-0.2 -2,-0.2 0.913 106.3 52.4 -62.9 -40.3 10.0 47.0 12.8 55 82 A K H >< S+ 0 0 65 -4,-2.4 3,-1.0 1,-0.2 4,-0.4 0.919 108.9 50.3 -60.8 -42.5 9.7 46.3 9.0 56 83 A Q H >< S+ 0 0 72 -4,-1.7 3,-1.9 1,-0.2 4,-0.3 0.907 102.8 60.3 -61.3 -41.8 9.4 50.0 8.3 57 84 A S H >< S+ 0 0 10 -4,-2.2 3,-0.6 1,-0.3 -1,-0.2 0.685 87.7 74.9 -61.0 -19.2 12.5 50.7 10.4 58 85 A E T << S+ 0 0 74 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.793 109.6 29.4 -63.1 -28.0 14.5 48.5 8.0 59 86 A S T < S+ 0 0 113 -3,-1.9 2,-0.3 -4,-0.4 -1,-0.2 0.271 119.5 59.1-114.4 7.2 14.3 51.3 5.4 60 87 A D X - 0 0 61 -3,-0.6 3,-1.3 -4,-0.3 4,-0.4 -0.822 59.2-170.8-141.0 97.0 14.2 54.2 7.9 61 88 A K T 3 S+ 0 0 183 -2,-0.3 4,-0.2 1,-0.2 -1,-0.1 0.633 87.6 48.2 -63.0 -16.7 17.2 54.5 10.3 62 89 A H T 3 S+ 0 0 125 1,-0.1 4,-0.3 2,-0.1 3,-0.3 0.463 86.6 91.0-103.6 -1.8 15.5 57.2 12.3 63 90 A L S X S+ 0 0 4 -3,-1.3 3,-1.7 1,-0.2 29,-0.5 0.924 79.7 53.0 -60.9 -52.3 12.1 55.6 12.8 64 91 A L T 3 S+ 0 0 38 -4,-0.4 29,-2.4 1,-0.3 30,-0.4 0.802 113.6 43.5 -58.2 -30.8 12.6 53.7 16.0 65 92 A N T 3 S+ 0 0 120 -3,-0.3 -1,-0.3 27,-0.2 -2,-0.2 0.370 83.5 129.0 -96.4 6.5 13.8 56.7 18.0 66 93 A Q < - 0 0 84 -3,-1.7 26,-1.2 -4,-0.3 2,-0.2 -0.415 62.3-118.4 -63.8 131.0 11.1 59.0 16.5 67 94 A R E -G 91 0C 174 24,-0.2 2,-0.4 -2,-0.1 24,-0.2 -0.486 26.7-167.1 -74.5 137.7 9.3 60.9 19.3 68 95 A V E -G 90 0C 25 22,-1.8 22,-2.4 -2,-0.2 2,-0.2 -0.990 19.5-128.6-128.6 122.9 5.6 60.4 19.8 69 96 A E E -G 89 0C 125 -2,-0.4 2,-0.6 20,-0.2 20,-0.2 -0.493 15.4-150.7 -73.5 135.2 3.6 62.8 22.0 70 97 A I - 0 0 2 18,-2.5 17,-2.5 15,-0.4 18,-0.3 -0.926 16.6-175.0-110.4 111.6 1.4 61.2 24.7 71 98 A K >> - 0 0 88 -2,-0.6 3,-1.3 15,-0.2 4,-0.5 -0.658 38.2-114.6-101.7 161.7 -1.7 63.2 25.6 72 99 A K G >4 S+ 0 0 161 1,-0.3 3,-0.9 -2,-0.2 -1,-0.1 0.812 117.4 61.0 -60.4 -34.5 -4.3 62.4 28.3 73 100 A S G 34 S+ 0 0 103 1,-0.2 -1,-0.3 -3,-0.0 -3,-0.0 0.670 94.0 64.0 -69.0 -16.4 -6.9 61.9 25.6 74 101 A D G <4 S+ 0 0 38 -3,-1.3 -1,-0.2 8,-0.1 -2,-0.2 0.736 79.9 102.8 -78.6 -23.2 -4.8 59.0 24.2 75 102 A L << + 0 0 45 -3,-0.9 4,-0.0 -4,-0.5 2,-0.0 -0.383 47.0 171.7 -65.1 133.4 -5.3 57.0 27.4 76 103 A V - 0 0 50 -2,-0.1 3,-0.2 64,-0.0 -1,-0.1 0.191 54.3 -50.6-111.8-127.9 -7.8 54.2 27.1 77 104 A N S S+ 0 0 104 1,-0.3 2,-0.3 -2,-0.0 -2,-0.1 0.661 124.0 24.6 -92.8 -17.4 -8.7 51.3 29.4 78 105 A Y + 0 0 118 1,-0.0 27,-2.6 25,-0.0 28,-0.6 -0.760 61.1 147.0-152.2 101.4 -5.2 49.9 30.2 79 106 A N > + 0 0 14 -2,-0.3 4,-2.1 25,-0.2 5,-0.2 -0.484 5.0 160.7-134.7 64.3 -2.1 52.0 29.9 80 107 A P T 4 S+ 0 0 27 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.833 85.8 24.4 -54.2 -37.4 0.4 50.9 32.6 81 108 A I T >4 S+ 0 0 23 2,-0.1 3,-1.1 17,-0.1 4,-0.4 0.861 119.5 55.1 -95.9 -46.0 3.4 52.5 30.8 82 109 A A G >4 S+ 0 0 0 1,-0.3 3,-1.6 2,-0.2 4,-0.1 0.846 100.7 60.9 -58.2 -36.6 1.8 55.2 28.7 83 110 A E G >< S+ 0 0 116 -4,-2.1 3,-0.9 1,-0.3 -1,-0.3 0.801 97.4 60.3 -62.6 -27.2 0.1 56.8 31.7 84 111 A K G < S+ 0 0 148 -3,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.635 107.7 46.3 -73.7 -14.0 3.6 57.4 33.2 85 112 A H G X S+ 0 0 72 -3,-1.6 3,-2.2 -4,-0.4 -15,-0.4 0.196 73.5 143.7-116.2 16.8 4.5 59.5 30.2 86 113 A V T < S+ 0 0 40 -3,-0.9 -15,-0.2 1,-0.3 3,-0.1 -0.314 77.0 18.2 -58.7 139.3 1.5 61.8 29.8 87 114 A N T 3 S+ 0 0 158 -17,-2.5 -1,-0.3 1,-0.4 2,-0.1 0.308 122.7 75.5 79.1 -7.1 2.5 65.3 28.7 88 115 A G S < S- 0 0 31 -3,-2.2 -18,-2.5 -18,-0.3 -1,-0.4 -0.348 82.2-105.1-114.6-162.4 5.8 63.8 27.6 89 116 A T E -G 69 0C 47 -20,-0.2 2,-0.3 -2,-0.1 -20,-0.2 -0.866 15.9-158.8-129.7 164.3 6.8 61.7 24.6 90 117 A M E -G 68 0C 2 -22,-2.4 -22,-1.8 -2,-0.3 2,-0.1 -0.986 24.0-122.3-138.2 142.3 7.7 58.1 23.9 91 118 A T E > -G 67 0C 13 -2,-0.3 4,-2.2 -24,-0.2 -24,-0.2 -0.426 29.6-109.4 -81.2 163.3 9.7 56.8 20.9 92 119 A L H > S+ 0 0 1 -26,-1.2 4,-2.1 -29,-0.5 -27,-0.2 0.860 122.2 54.2 -60.6 -33.1 8.2 54.2 18.6 93 120 A A H > S+ 0 0 19 -29,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.929 108.3 47.7 -65.7 -44.4 10.7 51.7 20.0 94 121 A E H > S+ 0 0 93 -30,-0.4 4,-2.3 1,-0.2 -2,-0.2 0.839 111.1 52.1 -65.5 -32.5 9.4 52.4 23.6 95 122 A L H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.880 109.0 50.1 -70.8 -37.3 5.9 52.1 22.4 96 123 A G H X S+ 0 0 1 -4,-2.1 4,-2.4 2,-0.2 5,-0.2 0.938 112.3 47.4 -64.6 -44.7 6.7 48.8 20.8 97 124 A A H X S+ 0 0 21 -4,-2.5 4,-3.1 1,-0.2 5,-0.4 0.905 113.2 48.1 -62.4 -43.2 8.2 47.6 24.1 98 125 A A H X S+ 0 0 4 -4,-2.3 6,-1.8 2,-0.2 4,-1.6 0.910 112.0 49.2 -65.4 -42.9 5.3 48.9 26.2 99 126 A A H < S+ 0 0 0 -4,-2.5 4,-0.5 4,-0.3 -2,-0.2 0.920 121.1 34.9 -63.5 -43.5 2.7 47.2 23.9 100 127 A L H < S+ 0 0 1 -4,-2.4 108,-0.2 -5,-0.2 -2,-0.2 0.901 123.8 37.9 -81.2 -41.3 4.5 43.9 23.9 101 128 A Q H < S+ 0 0 40 -4,-3.1 87,-2.0 -5,-0.2 88,-0.3 0.710 135.5 18.1 -86.8 -20.6 6.0 43.7 27.4 102 129 A Y S < S- 0 0 95 -4,-1.6 -3,-0.2 -5,-0.4 3,-0.2 0.364 97.3-122.5-126.9 -2.0 3.1 45.2 29.4 103 130 A S - 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