==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-FEB-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-SEP-10 2XQZ . COMPND 2 MOLECULE: BETA-LACTAMSE TOHO-1; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR S.J.TOMANICEK,K.K.WANG,K.L.WEISS,M.P.BLAKELEY,J.COOPER,Y.CHE . 260 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11008.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 190 73.1 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 14.6 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 . 13 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 31.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 2 2 3 1 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 0 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 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 28 A S >> 0 0 90 0, 0.0 4,-1.2 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 -36.1 -10.7 2.4 6.1 2 29 A V H 3> + 0 0 43 1,-0.2 4,-1.4 2,-0.2 5,-0.2 0.830 360.0 59.3 -61.8 -32.3 -13.4 5.1 6.3 3 30 A Q H 3> S+ 0 0 94 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.798 102.7 53.1 -62.7 -31.4 -15.5 2.5 4.4 4 31 A Q H <> S+ 0 0 150 -3,-0.5 4,-1.2 2,-0.2 -1,-0.2 0.791 107.0 49.1 -77.3 -29.9 -14.9 0.1 7.3 5 32 A Q H X S+ 0 0 82 -4,-1.2 4,-1.7 2,-0.2 -2,-0.2 0.774 112.0 48.2 -81.3 -27.6 -16.1 2.4 10.1 6 33 A L H X S+ 0 0 0 -4,-1.4 4,-1.5 2,-0.2 -1,-0.2 0.677 111.3 50.4 -85.2 -20.6 -19.3 3.4 8.3 7 34 A E H X S+ 0 0 110 -4,-0.8 4,-1.8 2,-0.2 -2,-0.2 0.778 111.8 47.9 -84.4 -30.3 -20.1 -0.3 7.5 8 35 A A H X S+ 0 0 55 -4,-1.2 4,-2.2 2,-0.2 5,-0.2 0.928 112.2 49.7 -72.0 -47.1 -19.6 -1.2 11.2 9 36 A L H X S+ 0 0 33 -4,-1.7 4,-1.9 1,-0.2 5,-0.2 0.955 112.2 47.6 -53.5 -55.4 -21.7 1.7 12.3 10 37 A E H X>S+ 0 0 12 -4,-1.5 5,-1.4 1,-0.2 4,-1.0 0.908 110.6 50.6 -54.2 -48.4 -24.5 0.8 10.0 11 38 A K H ><5S+ 0 0 175 -4,-1.8 3,-0.7 1,-0.2 -1,-0.2 0.920 112.4 45.9 -61.7 -44.8 -24.6 -2.9 10.9 12 39 A S H 3<5S+ 0 0 106 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.800 108.4 56.3 -69.3 -29.2 -24.7 -2.2 14.6 13 40 A S H 3<5S- 0 0 9 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.687 103.4-134.5 -74.6 -17.5 -27.5 0.4 14.1 14 41 A G T <<5S+ 0 0 47 -4,-1.0 2,-0.2 -3,-0.7 -3,-0.2 0.800 70.9 93.9 68.1 29.1 -29.5 -2.3 12.4 15 42 A G S >> -AB 229 28A 37 5,-2.2 3,-1.3 -2,-0.5 4,-1.2 -0.684 6.6-162.9 -78.7 101.1 -14.7 18.4 -0.0 24 51 A T T 345S+ 0 0 25 204,-1.5 -1,-0.2 -2,-1.1 205,-0.1 0.770 76.7 81.3 -60.1 -30.4 -14.8 21.4 -2.3 25 52 A A T 345S- 0 0 64 203,-0.5 -1,-0.3 1,-0.3 204,-0.1 0.888 126.7 -4.3 -39.5 -49.8 -11.1 22.2 -1.8 26 53 A D T <45S- 0 0 99 -3,-1.3 -1,-0.3 2,-0.1 -2,-0.2 0.151 97.9-114.7-133.2 14.8 -10.4 19.5 -4.4 27 54 A N T <5 + 0 0 100 -4,-1.2 -3,-0.2 1,-0.2 -2,-0.1 0.639 61.5 157.5 56.7 16.3 -14.0 18.3 -5.1 28 55 A S E < -B 23 0A 41 -5,-0.9 -5,-2.2 -6,-0.1 2,-0.3 -0.332 27.3-145.3 -65.5 154.3 -13.0 14.9 -3.7 29 56 A Q E -B 22 0A 79 -7,-0.2 2,-0.4 -3,-0.1 -7,-0.2 -0.844 21.2-158.6-125.3 157.9 -15.8 12.7 -2.4 30 57 A I E -B 21 0A 43 -9,-1.9 -9,-2.0 -2,-0.3 2,-0.4 -0.889 28.1-174.3-132.9 103.4 -16.5 10.2 0.4 31 59 A L E +B 20 0A 75 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.848 19.4 169.8-111.7 132.4 -19.5 8.1 -0.7 32 60 A Y E S-B 19 0A 15 -13,-2.7 -13,-2.1 -2,-0.4 -2,-0.0 -0.896 85.0 -24.7-136.9 109.3 -21.5 5.4 1.2 33 61 A R S > S+ 0 0 106 -2,-0.3 3,-0.9 -15,-0.2 123,-0.1 0.882 89.7 150.3 56.4 40.2 -24.7 4.2 -0.4 34 62 A A T 3 + 0 0 4 1,-0.2 122,-2.0 121,-0.1 123,-0.5 0.574 64.6 50.5 -84.9 -11.3 -24.8 7.6 -2.1 35 63 A D T 3 S+ 0 0 123 120,-0.1 2,-0.4 119,-0.1 -1,-0.2 0.167 91.0 98.0-109.0 15.8 -26.6 6.3 -5.2 36 64 A E S < S- 0 0 54 -3,-0.9 2,-0.3 1,-0.0 120,-0.1 -0.868 79.0-114.0-103.1 139.0 -29.4 4.7 -3.1 37 65 A R - 0 0 88 -2,-0.4 2,-0.3 117,-0.2 117,-0.2 -0.519 32.8-177.7 -78.9 132.6 -32.7 6.5 -2.6 38 66 A F E -E 153 0B 0 115,-2.6 115,-1.8 -2,-0.3 2,-0.7 -0.932 37.6-101.9-123.3 150.8 -33.7 7.7 0.9 39 67 A A E -E 152 0B 9 -2,-0.3 113,-0.3 113,-0.2 112,-0.1 -0.625 30.0-150.7 -72.8 114.4 -36.9 9.5 1.9 40 68 A M > + 0 0 0 111,-1.9 3,-1.3 -2,-0.7 -1,-0.2 0.842 24.2 176.2 -54.7 -39.0 -35.9 13.1 2.3 41 69 A C G > S- 0 0 0 100,-0.6 3,-1.7 110,-0.5 -1,-0.2 -0.457 72.0 -9.1 56.4-135.7 -38.4 14.0 5.0 42 70 A S G 3 S+ 0 0 11 167,-0.4 3,-0.5 1,-0.3 -1,-0.2 0.385 122.0 79.9 -75.4 4.9 -37.9 17.6 6.1 43 71 A T G X S+ 0 0 0 -3,-1.3 3,-1.2 1,-0.2 4,-0.3 0.688 82.4 67.6 -77.6 -20.2 -34.7 17.9 4.2 44 72 A S T X> S+ 0 0 0 -3,-1.7 3,-1.1 1,-0.3 4,-0.9 0.649 79.1 78.9 -69.8 -19.9 -36.9 18.5 1.2 45 73 A K H 3> S+ 0 0 0 -3,-0.5 4,-1.1 1,-0.2 -1,-0.3 0.723 82.0 65.6 -62.8 -22.2 -37.9 21.7 2.7 46 74 A V H <> S+ 0 0 0 -3,-1.2 4,-1.4 1,-0.2 -1,-0.2 0.815 100.0 51.1 -64.9 -31.2 -34.6 23.3 1.5 47 75 A M H <> S+ 0 0 0 -3,-1.1 4,-0.8 -4,-0.3 -1,-0.2 0.749 106.1 54.0 -82.2 -26.4 -35.7 22.8 -2.2 48 76 A A H < S+ 0 0 0 -4,-0.9 4,-0.5 2,-0.2 -1,-0.2 0.787 111.3 44.9 -77.4 -30.4 -39.1 24.5 -1.6 49 77 A A H X S+ 0 0 0 -4,-1.1 4,-1.2 2,-0.2 3,-0.3 0.849 112.2 50.7 -81.1 -36.3 -37.4 27.7 -0.1 50 78 A A H X S+ 0 0 0 -4,-1.4 4,-2.2 1,-0.2 -2,-0.2 0.719 106.1 56.5 -74.0 -22.9 -34.7 27.9 -2.8 51 79 A A H < S+ 0 0 4 -4,-0.8 4,-0.4 2,-0.2 -1,-0.2 0.734 109.2 46.5 -77.4 -24.9 -37.4 27.6 -5.5 52 80 A V H > S+ 0 0 1 -4,-0.5 4,-1.2 -3,-0.3 -2,-0.2 0.693 112.5 50.0 -86.7 -23.9 -39.1 30.6 -3.9 53 81 A L H X S+ 0 0 0 -4,-1.2 4,-0.9 2,-0.2 -2,-0.2 0.897 105.3 55.7 -76.8 -45.8 -35.7 32.4 -3.7 54 82 A K H < S+ 0 0 69 -4,-2.2 4,-0.5 1,-0.2 3,-0.2 0.791 107.8 52.7 -54.7 -30.3 -35.0 31.7 -7.4 55 83 A Q H >> S+ 0 0 72 -4,-0.4 3,-1.4 1,-0.2 4,-1.2 0.904 98.4 60.8 -71.2 -44.9 -38.3 33.4 -8.0 56 84 A S H 3< S+ 0 0 3 -4,-1.2 -1,-0.2 1,-0.3 -2,-0.2 0.683 90.1 72.9 -61.0 -18.1 -37.5 36.6 -6.1 57 85 A E T 3< S+ 0 0 72 -4,-0.9 -1,-0.3 1,-0.2 3,-0.2 0.933 110.7 28.8 -58.7 -45.5 -34.6 37.1 -8.6 58 86 A S T <4 S+ 0 0 111 -3,-1.4 2,-0.4 -4,-0.5 -2,-0.2 0.568 127.3 48.9 -91.1 -13.1 -37.2 38.0 -11.2 59 87 A D >< - 0 0 58 -4,-1.2 3,-1.4 1,-0.1 4,-0.4 -0.831 60.0-178.0-133.4 94.6 -39.7 39.4 -8.7 60 88 A K T 3 S+ 0 0 158 -2,-0.4 3,-0.2 1,-0.3 4,-0.2 0.735 86.3 49.7 -65.2 -24.5 -38.1 41.8 -6.2 61 89 A H T >> S+ 0 0 123 1,-0.2 3,-0.7 2,-0.1 4,-0.5 0.531 86.3 92.8 -89.4 -7.8 -41.4 42.2 -4.3 62 90 A L G X4 S+ 0 0 14 -3,-1.4 3,-1.4 1,-0.2 29,-0.4 0.876 78.5 52.3 -61.6 -46.8 -42.2 38.5 -4.0 63 91 A L G 34 S+ 0 0 26 -4,-0.4 29,-1.8 1,-0.3 28,-0.7 0.761 106.6 54.7 -66.7 -25.2 -40.7 37.7 -0.6 64 92 A N G <4 S+ 0 0 130 -3,-0.7 -1,-0.3 -4,-0.2 -2,-0.2 0.564 78.5 116.7 -84.1 -9.9 -42.6 40.5 1.1 65 93 A Q << - 0 0 103 -3,-1.4 26,-1.1 -4,-0.5 2,-0.1 -0.418 66.5-127.6 -61.0 129.3 -45.9 39.3 -0.1 66 94 A R - 0 0 151 24,-0.2 2,-0.4 -2,-0.2 24,-0.2 -0.455 16.2-152.4 -83.7 153.8 -48.0 38.3 2.9 67 95 A V - 0 0 26 22,-0.4 22,-0.9 -2,-0.1 2,-0.4 -0.976 17.7-125.0-133.1 119.1 -49.7 34.9 3.3 68 96 A E B -F 88 0C 115 -2,-0.4 2,-0.6 20,-0.2 20,-0.2 -0.450 22.0-156.8 -70.1 119.5 -52.8 34.4 5.3 69 97 A I + 0 0 1 18,-1.3 17,-2.1 15,-0.4 18,-0.5 -0.870 18.9 173.3-100.3 117.0 -52.4 31.6 8.0 70 98 A K >> - 0 0 101 -2,-0.6 4,-1.1 15,-0.2 3,-1.0 -0.676 43.6-106.2-116.6 172.3 -55.6 30.0 9.2 71 99 A K G >4 S+ 0 0 124 1,-0.3 3,-0.7 -2,-0.2 -1,-0.1 0.924 116.9 56.4 -63.5 -47.1 -56.5 27.1 11.4 72 100 A S G 34 S+ 0 0 118 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.483 103.9 57.9 -69.4 0.1 -57.5 24.7 8.6 73 101 A D G <4 S+ 0 0 44 -3,-1.0 -1,-0.3 2,-0.1 -2,-0.2 0.803 81.4 102.2 -90.4 -39.8 -54.1 25.3 7.2 74 102 A L << - 0 0 51 -4,-1.1 4,-0.1 -3,-0.7 2,-0.0 -0.221 52.1-175.0 -50.3 117.4 -52.3 24.1 10.3 75 103 A V - 0 0 48 2,-0.1 3,-0.2 -2,-0.0 -1,-0.1 0.197 49.3 -62.8 -87.7-143.0 -51.0 20.6 9.8 76 104 A N S S+ 0 0 119 1,-0.2 2,-0.6 -2,-0.0 -2,-0.1 0.891 120.7 35.6 -80.5 -41.6 -49.3 18.5 12.6 77 105 A Y + 0 0 111 25,-0.1 27,-2.7 1,-0.1 28,-0.6 -0.925 59.9 151.9-122.8 108.5 -46.2 20.5 13.5 78 106 A N > + 0 0 14 -2,-0.6 4,-1.9 25,-0.2 5,-0.3 -0.452 1.1 160.2-135.6 58.6 -46.5 24.3 13.3 79 107 A P T 4 S+ 0 0 24 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.748 88.4 17.1 -58.8 -26.3 -44.0 25.8 15.8 80 108 A I T >> S+ 0 0 42 -3,-0.1 4,-0.7 2,-0.1 3,-0.7 0.738 120.3 60.5-110.6 -42.0 -44.1 29.2 14.0 81 109 A A G >4 S+ 0 0 0 1,-0.2 3,-0.7 2,-0.2 -7,-0.1 0.814 98.5 59.2 -59.8 -34.3 -47.3 29.1 11.8 82 110 A E G >< S+ 0 0 103 -4,-1.9 3,-1.4 1,-0.3 -1,-0.2 0.840 96.8 60.1 -69.5 -33.4 -49.6 28.6 14.8 83 111 A K G <4 S+ 0 0 157 -3,-0.7 -1,-0.3 -5,-0.3 -2,-0.2 0.794 104.7 53.1 -60.7 -27.7 -48.5 31.8 16.4 84 112 A H G X< S+ 0 0 62 -3,-0.7 3,-1.6 -4,-0.7 -15,-0.4 -0.038 72.7 141.6-104.2 30.8 -49.7 33.6 13.3 85 113 A V T < S+ 0 0 30 -3,-1.4 -15,-0.2 1,-0.3 3,-0.1 -0.581 80.5 12.8 -69.7 132.7 -53.3 32.2 13.2 86 114 A N T 3 S+ 0 0 152 -17,-2.1 -1,-0.3 1,-0.3 -16,-0.1 0.484 124.9 79.2 74.9 3.4 -55.6 35.0 12.0 87 115 A G S < S- 0 0 26 -3,-1.6 -18,-1.3 -18,-0.5 -1,-0.3 -0.247 80.1-103.3-114.7-153.2 -52.5 36.9 11.0 88 116 A T B -F 68 0C 62 -20,-0.2 2,-0.3 -3,-0.1 -20,-0.2 -0.855 15.2-160.8-133.7 170.1 -50.1 36.8 8.1 89 117 A M - 0 0 1 -22,-0.9 -22,-0.4 -2,-0.3 5,-0.1 -0.861 21.1-133.1-154.2 117.9 -46.6 35.6 7.2 90 118 A T > - 0 0 14 -2,-0.3 4,-1.0 -24,-0.2 -24,-0.2 -0.079 32.9-103.1 -64.8 173.2 -44.6 36.9 4.2 91 119 A L H > S+ 0 0 1 -26,-1.1 4,-1.3 -28,-0.7 -27,-0.2 0.819 122.6 53.0 -72.2 -30.3 -43.0 34.4 2.0 92 120 A A H > S+ 0 0 25 -29,-1.8 4,-1.6 1,-0.2 -1,-0.2 0.820 106.6 55.1 -70.7 -31.6 -39.5 35.0 3.4 93 121 A E H > S+ 0 0 68 -30,-0.4 4,-0.9 1,-0.2 -1,-0.2 0.752 108.2 47.6 -71.3 -26.3 -41.0 34.4 6.9 94 122 A L H X S+ 0 0 0 -4,-1.0 4,-1.7 2,-0.2 -1,-0.2 0.725 108.7 53.4 -89.5 -26.0 -42.3 30.9 5.8 95 123 A G H X S+ 0 0 0 -4,-1.3 4,-1.1 2,-0.2 -2,-0.2 0.862 111.5 46.5 -71.4 -39.3 -39.0 29.9 4.2 96 124 A A H X S+ 0 0 19 -4,-1.6 4,-2.0 2,-0.2 5,-0.5 0.797 112.8 50.3 -70.9 -30.8 -37.2 30.7 7.5 97 125 A A H X S+ 0 0 1 -4,-0.9 6,-1.8 1,-0.2 4,-1.2 0.891 109.7 49.9 -74.7 -40.8 -39.9 28.9 9.5 98 126 A A H < S+ 0 0 0 -4,-1.7 -2,-0.2 4,-0.3 -1,-0.2 0.780 121.0 33.9 -67.7 -30.1 -39.7 25.7 7.4 99 127 A L H < S+ 0 0 0 -4,-1.1 108,-0.3 3,-0.1 -2,-0.2 0.862 124.7 35.7 -97.1 -43.7 -35.9 25.5 7.5 100 128 A Q H < S+ 0 0 40 -4,-2.0 87,-2.0 -5,-0.2 -3,-0.2 0.812 139.0 16.7 -84.1 -32.6 -34.9 26.8 11.0 101 129 A Y S < S- 0 0 83 -4,-1.2 -3,-0.2 -5,-0.5 -4,-0.1 0.408 98.0-125.7-119.9 -6.5 -37.9 25.4 12.9 102 130 A S - 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