==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-APR-01 1IEL . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.A.POWERS,E.CASELLI,P.J.FOCIA,F.PRATI,B.K.SHOICHET . 713 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27577.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 509 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 134 18.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 1.4 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 . 41 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 92 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 188 26.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 2.8 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 3 0 2 1 2 0 4 2 2 1 1 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 4 8 6 2 0 2 4 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 . 4 4 0 0 0 0 0 2 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 4 A A 0 0 110 0, 0.0 5,-0.1 0, 0.0 35,-0.0 0.000 360.0 360.0 360.0 78.8 24.1 -20.7 35.2 2 5 A P >> - 0 0 51 0, 0.0 4,-2.6 0, 0.0 3,-0.6 -0.130 360.0-130.4 -46.9 131.9 24.6 -19.4 38.8 3 6 A Q H 3> S+ 0 0 147 1,-0.2 4,-3.5 2,-0.2 5,-0.2 0.854 108.0 62.0 -57.1 -32.2 21.4 -18.3 40.5 4 7 A Q H 3> S+ 0 0 109 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.933 108.3 42.1 -60.0 -44.1 23.1 -15.1 41.5 5 8 A I H <> S+ 0 0 1 -3,-0.6 4,-2.6 2,-0.2 5,-0.3 0.961 114.3 51.0 -66.3 -50.9 23.7 -14.3 37.8 6 9 A N H X S+ 0 0 63 -4,-2.6 4,-2.7 1,-0.2 5,-0.3 0.960 112.4 48.1 -49.2 -55.5 20.2 -15.4 36.8 7 10 A D H X S+ 0 0 39 -4,-3.5 4,-2.7 1,-0.2 5,-0.2 0.925 113.4 42.5 -56.0 -52.6 18.7 -13.2 39.6 8 11 A I H X S+ 0 0 32 -4,-2.4 4,-1.6 -5,-0.2 5,-0.3 0.939 115.4 51.2 -64.6 -41.1 20.5 -9.9 38.9 9 12 A V H >X S+ 0 0 0 -4,-2.6 4,-3.3 -5,-0.2 3,-0.6 0.980 115.8 39.8 -57.8 -57.2 20.1 -10.2 35.2 10 13 A H H 3X S+ 0 0 60 -4,-2.7 4,-2.1 -5,-0.3 -1,-0.2 0.897 114.0 52.5 -60.9 -41.7 16.3 -10.9 35.3 11 14 A R H 3< S+ 0 0 174 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.771 119.0 37.5 -66.6 -23.5 15.7 -8.4 38.1 12 15 A T H S+ 0 0 70 0, 0.0 4,-3.1 0, 0.0 5,-0.3 0.921 114.1 53.3 -60.7 -40.7 12.0 -3.8 34.4 16 19 A L H X S+ 0 0 18 -4,-1.4 4,-2.7 2,-0.2 5,-0.2 0.951 107.8 48.1 -57.8 -52.3 14.1 -2.3 31.6 17 20 A I H X>S+ 0 0 32 -4,-3.0 5,-1.6 1,-0.2 4,-0.8 0.895 115.7 46.3 -58.3 -38.8 12.2 -4.2 28.8 18 21 A E H <5S+ 0 0 163 -4,-2.0 3,-0.3 -5,-0.2 -2,-0.2 0.927 113.9 45.3 -72.2 -45.8 8.9 -3.0 30.4 19 22 A Q H <5S+ 0 0 81 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.888 122.0 38.0 -65.2 -36.9 9.8 0.6 30.9 20 23 A Q H <5S- 0 0 44 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.507 101.3-130.5 -93.7 -4.5 11.4 0.9 27.4 21 24 A K T <5 - 0 0 68 -4,-0.8 -3,-0.2 -3,-0.3 -4,-0.1 0.938 37.8-178.4 54.8 50.8 8.8 -1.2 25.6 22 25 A I < - 0 0 10 -5,-1.6 -1,-0.2 -6,-0.2 316,-0.1 -0.726 22.7-151.2 -86.8 124.7 11.6 -3.2 23.9 23 26 A P S S- 0 0 28 0, 0.0 19,-2.6 0, 0.0 2,-0.3 0.873 74.1 -4.8 -60.9 -44.6 10.2 -5.9 21.5 24 27 A G E +A 41 0A 1 17,-0.3 313,-1.5 19,-0.1 2,-0.3 -0.994 64.8 178.7-152.8 154.0 13.1 -8.4 21.9 25 28 A M E -AB 40 336A 0 15,-2.2 15,-2.5 -2,-0.3 2,-0.4 -0.991 13.5-159.6-159.4 148.9 16.5 -8.5 23.6 26 29 A A E -AB 39 335A 0 309,-2.3 309,-2.7 -2,-0.3 2,-0.4 -0.995 13.3-171.6-130.5 137.1 19.5 -10.8 24.2 27 30 A V E -AB 38 334A 0 11,-2.5 11,-2.3 -2,-0.4 2,-0.4 -0.967 6.0-170.2-129.4 144.5 22.0 -10.4 27.0 28 31 A A E -AB 37 333A 0 305,-2.2 305,-2.2 -2,-0.4 2,-0.5 -1.000 5.0-163.2-131.4 134.3 25.3 -12.2 27.7 29 32 A V E -AB 36 332A 0 7,-2.2 7,-1.6 -2,-0.4 2,-0.7 -0.982 10.0-149.5-117.3 127.7 27.2 -11.9 30.9 30 33 A I E +AB 35 331A 1 301,-2.8 301,-1.8 -2,-0.5 2,-0.5 -0.890 22.5 179.9 -95.2 117.5 30.9 -12.9 30.9 31 34 A Y E > -AB 34 330A 48 3,-3.2 3,-2.3 -2,-0.7 299,-0.2 -0.969 68.2 -18.5-128.0 118.1 31.6 -14.2 34.4 32 35 A Q T 3 S- 0 0 153 297,-0.7 -1,-0.2 -2,-0.5 298,-0.1 0.861 130.0 -54.5 55.8 35.1 35.1 -15.5 35.4 33 36 A G T 3 S+ 0 0 25 296,-1.4 -1,-0.3 1,-0.2 297,-0.1 0.334 117.3 109.9 84.7 -6.9 35.6 -15.8 31.6 34 37 A K E < -A 31 0A 37 -3,-2.3 -3,-3.2 198,-0.0 2,-0.3 -0.814 62.1-129.4-104.5 142.2 32.5 -18.0 30.9 35 38 A P E -A 30 0A 41 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.672 17.5-169.7 -94.0 147.3 29.4 -16.7 29.1 36 39 A Y E -A 29 0A 57 -7,-1.6 -7,-2.2 -2,-0.3 2,-0.3 -1.000 15.2-147.4-132.6 128.6 25.8 -17.0 30.2 37 40 A Y E +A 28 0A 60 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.717 17.0 178.5-105.9 151.6 22.9 -16.1 27.9 38 41 A F E -A 27 0A 21 -11,-2.3 -11,-2.5 -2,-0.3 2,-0.3 -0.995 5.3-175.5-143.6 143.3 19.5 -14.7 28.3 39 42 A T E +A 26 0A 55 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.998 2.2 179.9-143.9 151.1 16.8 -13.9 25.7 40 43 A W E -A 25 0A 44 -15,-2.5 -15,-2.2 -2,-0.3 11,-0.1 -0.980 43.1 -15.8-144.3 154.8 13.4 -12.2 25.7 41 44 A G E S-A 24 0A 37 -2,-0.3 10,-2.2 -17,-0.2 2,-0.4 -0.026 87.6 -17.7 59.3-150.2 10.6 -11.3 23.3 42 45 A Y E -I 50 0B 109 -19,-2.6 3,-0.2 8,-0.3 295,-0.2 -0.787 18.5-173.8-112.9 140.0 10.6 -11.1 19.5 43 46 A A E S+ 0 0 8 6,-2.8 155,-2.9 -2,-0.4 2,-0.3 0.713 100.8 19.2 -87.8 -28.3 13.1 -10.8 16.7 44 47 A D E > -I 49 0B 19 5,-1.7 5,-1.8 153,-0.2 -1,-0.3 -0.884 67.4-169.3-145.5 106.2 10.1 -10.4 14.3 45 48 A I T > 5S+ 0 0 84 -2,-0.3 3,-1.2 -3,-0.2 -1,-0.1 0.943 87.2 51.3 -64.3 -47.1 6.8 -9.4 15.8 46 49 A A T 3 5S+ 0 0 89 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.896 118.5 36.3 -57.4 -45.9 4.7 -10.0 12.7 47 50 A K T 3 5S- 0 0 148 2,-0.1 -1,-0.3 3,-0.0 -2,-0.2 0.269 105.8-125.7 -93.3 10.8 6.1 -13.5 12.2 48 51 A K T < 5 + 0 0 159 -3,-1.2 -3,-0.2 -4,-0.3 -2,-0.1 0.790 50.0 162.3 49.6 36.5 6.2 -14.3 15.9 49 52 A Q E < -I 44 0B 101 -5,-1.8 -6,-2.8 1,-0.0 -5,-1.7 -0.755 31.0-137.2 -88.0 122.3 9.9 -15.3 15.7 50 53 A P E -I 42 0B 72 0, 0.0 2,-0.3 0, 0.0 -8,-0.3 -0.338 20.8-102.2 -75.6 160.0 11.4 -15.2 19.1 51 54 A V + 0 0 5 -10,-2.2 2,-0.2 -26,-0.1 -26,-0.1 -0.661 50.2 173.4 -79.3 135.7 14.9 -13.8 20.0 52 55 A T > - 0 0 44 -2,-0.3 3,-1.1 143,-0.1 172,-0.3 -0.727 51.1 -91.1-132.6-179.3 17.4 -16.7 20.3 53 56 A Q T 3 S+ 0 0 71 1,-0.2 172,-1.0 -2,-0.2 171,-0.1 0.560 127.8 52.7 -75.0 -4.5 21.1 -17.0 20.8 54 57 A Q T 3 S+ 0 0 90 169,-0.1 -1,-0.2 170,-0.1 2,-0.1 0.433 79.9 118.0-106.1 -2.3 21.4 -17.1 17.0 55 58 A T < - 0 0 3 -3,-1.1 169,-0.5 141,-0.1 2,-0.4 -0.460 60.3-136.5 -66.8 134.7 19.3 -13.9 16.3 56 59 A L B -j 196 0C 2 139,-3.2 141,-2.1 136,-0.2 2,-0.3 -0.801 21.3-169.0 -94.2 134.3 21.4 -11.3 14.5 57 60 A F E -K 222 0D 1 165,-2.8 165,-2.0 -2,-0.4 2,-0.6 -0.886 30.7-107.8-119.9 154.6 21.1 -7.7 15.8 58 61 A E E -K 221 0D 4 -2,-0.3 163,-0.2 163,-0.2 278,-0.2 -0.726 27.5-161.1 -79.0 120.8 22.3 -4.5 14.2 59 62 A L > - 0 0 0 161,-2.7 3,-1.7 -2,-0.6 261,-0.2 0.668 16.6-171.8 -76.6 -19.7 25.3 -3.4 16.4 60 63 A G G > - 0 0 0 158,-0.5 3,-2.1 160,-0.5 160,-0.4 -0.342 69.1 -3.2 62.0-138.7 25.3 0.2 15.3 61 64 A S G > S+ 0 0 16 253,-0.3 3,-2.0 1,-0.3 4,-0.3 0.624 117.3 81.2 -63.5 -15.3 28.3 2.2 16.6 62 65 A V G X> S+ 0 0 0 -3,-1.7 3,-1.5 1,-0.3 4,-0.6 0.746 78.4 76.3 -59.9 -17.8 29.5 -0.8 18.6 63 66 A S H X> S+ 0 0 0 -3,-2.1 4,-1.8 1,-0.3 3,-1.0 0.831 77.2 71.9 -61.5 -29.6 30.9 -1.7 15.2 64 67 A K H <> S+ 0 0 0 -3,-2.0 4,-2.9 153,-0.5 -1,-0.3 0.733 87.0 63.3 -58.4 -26.3 33.6 0.9 15.7 65 68 A T H <> S+ 0 0 0 -3,-1.5 4,-2.2 -4,-0.3 -1,-0.3 0.891 103.6 47.6 -66.7 -38.2 35.2 -1.4 18.2 66 69 A F H S+ 0 0 3 -4,-1.9 5,-2.4 2,-0.2 6,-1.0 0.841 109.7 49.1 -62.7 -37.1 47.2 -3.1 10.7 75 78 A I H ><5S+ 0 0 10 -4,-1.9 3,-2.5 4,-0.2 -2,-0.2 0.952 109.5 51.4 -65.7 -51.4 49.6 -1.1 13.0 76 79 A A H 3<5S+ 0 0 20 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.833 107.2 54.2 -55.9 -33.2 50.9 -4.3 14.5 77 80 A R T 3<5S- 0 0 106 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.453 114.7-119.6 -79.4 -1.9 51.5 -5.6 11.0 78 81 A G T < 5S+ 0 0 66 -3,-2.5 -3,-0.2 2,-0.2 -2,-0.1 0.701 81.8 120.8 70.6 18.3 53.6 -2.5 10.2 79 82 A E S - 0 0 64 -2,-0.3 3,-1.6 -3,-0.1 22,-0.3 -0.994 18.2-136.8-133.6 139.6 51.3 4.1 11.8 82 85 A L T 3 S+ 0 0 8 -2,-0.4 22,-2.0 1,-0.3 23,-0.3 0.760 106.9 60.3 -66.4 -23.9 48.9 6.2 13.9 83 86 A S T 3 S+ 0 0 23 575,-0.3 -1,-0.3 20,-0.2 574,-0.2 0.495 83.0 109.8 -81.8 -3.0 51.4 9.1 13.6 84 87 A D S < S- 0 0 11 -3,-1.6 19,-2.2 1,-0.1 20,-0.3 -0.486 76.6-111.5 -74.7 140.0 51.2 9.0 9.8 85 88 A P B > -M 102 0E 48 0, 0.0 3,-1.5 0, 0.0 4,-0.4 -0.422 23.3-119.8 -69.7 149.6 49.4 11.9 8.1 86 89 A T G > S+ 0 0 0 15,-3.0 3,-1.5 12,-0.3 4,-0.4 0.858 110.9 64.2 -54.9 -37.5 46.1 11.1 6.5 87 90 A T G > S+ 0 0 45 14,-0.3 3,-0.7 11,-0.3 -1,-0.3 0.736 83.8 75.1 -62.2 -24.2 47.5 12.2 3.1 88 91 A K G < S+ 0 0 112 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.836 107.9 31.4 -59.3 -29.8 50.0 9.4 3.2 89 92 A Y G < S+ 0 0 30 -3,-1.5 -1,-0.2 -4,-0.4 -2,-0.2 0.360 128.7 40.0-111.1 7.4 47.2 6.9 2.3 90 93 A W X + 0 0 21 -3,-0.7 3,-2.4 -4,-0.4 -1,-0.2 -0.538 61.7 175.4-149.8 73.8 45.1 9.3 0.3 91 94 A P T 3 S+ 0 0 88 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.753 75.7 70.9 -54.2 -24.8 47.4 11.5 -1.9 92 95 A E T 3 S+ 0 0 105 1,-0.1 2,-1.9 2,-0.1 3,-0.2 0.615 72.6 90.2 -69.1 -13.6 44.3 13.0 -3.5 93 96 A L < + 0 0 3 -3,-2.4 -1,-0.1 1,-0.2 -3,-0.1 -0.655 48.3 148.9 -83.8 86.3 43.5 14.9 -0.3 94 97 A T + 0 0 107 -2,-1.9 -1,-0.2 3,-0.0 5,-0.1 0.571 21.9 120.5 -96.0 -13.4 45.5 17.9 -1.4 95 98 A A > - 0 0 21 -3,-0.2 3,-2.0 1,-0.1 4,-0.1 -0.327 68.5-128.1 -57.6 129.7 43.4 20.6 0.5 96 99 A K G > S+ 0 0 69 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.667 99.4 75.0 -55.7 -23.0 45.7 22.3 2.9 97 100 A Q G 3 S+ 0 0 43 1,-0.3 -1,-0.3 36,-0.2 3,-0.3 0.788 89.7 63.5 -63.7 -21.6 43.5 21.9 6.0 98 101 A W G X S+ 0 0 0 -3,-2.0 3,-1.7 1,-0.2 -11,-0.3 0.533 71.8 106.7 -79.4 -7.2 44.6 18.3 6.0 99 102 A N T < S+ 0 0 122 -3,-1.7 -12,-0.2 1,-0.3 -1,-0.2 0.865 89.4 21.7 -39.0 -70.1 48.3 19.0 6.7 100 103 A G T 3 S+ 0 0 45 -3,-0.3 2,-0.8 -15,-0.1 -1,-0.3 0.099 93.0 118.2 -92.7 25.3 48.8 18.0 10.3 101 104 A I < - 0 0 2 -3,-1.7 -15,-3.0 40,-0.1 -14,-0.3 -0.820 46.3-171.6 -94.2 112.6 45.8 15.6 10.5 102 105 A T B > -M 85 0E 18 -2,-0.8 4,-1.9 -17,-0.3 -19,-0.1 -0.438 40.6-102.4 -99.3 172.9 47.0 12.1 11.2 103 106 A L H > S+ 0 0 0 -19,-2.2 4,-2.6 -22,-0.3 5,-0.2 0.839 122.8 60.3 -61.0 -31.9 45.3 8.7 11.3 104 107 A L H > S+ 0 0 15 -22,-2.0 4,-1.8 -20,-0.3 6,-0.3 0.944 103.0 49.6 -62.0 -46.5 45.3 9.0 15.1 105 108 A H H >>S+ 0 0 24 -23,-0.3 5,-2.0 1,-0.2 6,-0.7 0.927 112.2 48.7 -56.4 -44.7 43.1 12.2 14.8 106 109 A L H ><5S+ 0 0 0 -4,-1.9 3,-1.0 1,-0.2 -2,-0.2 0.945 111.4 48.4 -60.2 -50.0 40.7 10.3 12.5 107 110 A A H 3<5S+ 0 0 0 -4,-2.6 160,-0.5 1,-0.2 -1,-0.2 0.753 117.7 40.2 -64.1 -26.8 40.4 7.3 14.7 108 111 A T H 3<5S- 0 0 0 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.264 109.3-112.0-110.3 12.9 39.8 9.3 17.9 109 112 A Y T <<5S+ 0 0 3 -3,-1.0 37,-2.1 -4,-0.5 4,-0.2 0.743 85.0 116.4 65.4 26.9 37.5 12.0 16.6 110 113 A T < + 0 0 0 -5,-2.0 32,-2.7 -6,-0.3 33,-0.4 0.126 28.6 111.5-112.1 19.5 40.1 14.7 17.1 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.1 30,-0.2 -5,-0.1 0.666 101.3 -81.2 -67.4 -19.8 40.7 15.9 13.5 112 115 A G S S- 0 0 0 32,-0.4 26,-2.3 -3,-0.2 27,-1.6 0.633 90.2 -37.5 126.0 24.2 39.1 19.2 14.1 113 116 A G - 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