==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-FEB-02 1L0F . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR B.M.BEADLE,B.K.SHOICHET . 711 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28791.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 507 71.3 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 . 38 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 190 26.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 3.0 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 4 3 0 1 2 0 4 2 2 0 2 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 95 0, 0.0 35,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 156.0 23.3 -20.7 35.4 2 5 A P >> - 0 0 57 0, 0.0 4,-2.5 0, 0.0 3,-0.6 -0.398 360.0-125.1 -59.5 139.4 24.4 -19.7 38.9 3 6 A Q H 3> S+ 0 0 144 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.796 106.6 61.4 -59.6 -31.2 21.4 -18.2 40.6 4 7 A Q H 3> S+ 0 0 106 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.927 109.7 41.6 -61.8 -41.3 23.2 -14.9 41.5 5 8 A I H <> S+ 0 0 1 -3,-0.6 4,-2.5 2,-0.2 5,-0.3 0.958 114.5 52.2 -70.2 -48.5 23.7 -14.2 37.8 6 9 A N H X S+ 0 0 60 -4,-2.5 4,-2.6 1,-0.2 5,-0.3 0.944 113.6 44.3 -48.8 -55.3 20.2 -15.4 36.9 7 10 A D H X S+ 0 0 37 -4,-3.1 4,-2.8 1,-0.2 5,-0.2 0.922 113.7 45.2 -62.3 -49.5 18.7 -13.1 39.5 8 11 A I H X S+ 0 0 34 -4,-2.5 4,-1.0 -5,-0.2 5,-0.2 0.918 115.7 48.8 -66.3 -36.3 20.6 -9.8 38.9 9 12 A V H >X S+ 0 0 0 -4,-2.5 4,-3.2 -5,-0.3 3,-0.7 0.981 116.2 41.1 -65.1 -51.9 20.2 -10.2 35.2 10 13 A H H 3X S+ 0 0 66 -4,-2.6 4,-2.0 -5,-0.3 -2,-0.2 0.917 114.4 50.8 -64.1 -38.8 16.5 -10.8 35.3 11 14 A R H 3< S+ 0 0 173 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.682 118.9 39.2 -72.5 -16.9 15.7 -8.3 38.0 12 15 A T H S+ 0 0 46 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.859 113.1 56.0 -64.1 -35.6 12.1 -3.6 34.3 16 19 A L H X S+ 0 0 13 -4,-1.1 4,-2.6 2,-0.2 5,-0.2 0.962 107.6 47.0 -59.5 -50.6 14.4 -2.2 31.6 17 20 A I H X>S+ 0 0 30 -4,-2.9 5,-1.4 1,-0.2 4,-0.9 0.899 114.6 47.9 -59.2 -39.8 12.4 -3.9 28.8 18 21 A E H <5S+ 0 0 150 -4,-2.0 3,-0.4 -5,-0.2 -2,-0.2 0.940 114.2 44.1 -68.0 -48.3 9.1 -2.7 30.3 19 22 A Q H <5S+ 0 0 141 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.880 122.6 36.7 -66.7 -36.4 10.1 0.9 30.8 20 23 A Q H <5S- 0 0 39 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.485 101.4-129.9 -95.7 -2.1 11.8 1.3 27.4 21 24 A K T <5 - 0 0 169 -4,-0.9 -3,-0.2 -3,-0.4 -4,-0.1 0.903 37.1-177.9 52.9 48.0 9.2 -0.9 25.5 22 25 A I < - 0 0 8 -5,-1.4 -1,-0.2 -6,-0.2 3,-0.1 -0.628 20.5-153.2 -77.3 126.2 12.0 -3.0 23.9 23 26 A P S S+ 0 0 30 0, 0.0 19,-2.7 0, 0.0 2,-0.3 0.881 73.1 0.8 -70.2 -38.3 10.6 -5.6 21.6 24 27 A G E +A 41 0A 1 17,-0.3 310,-1.7 19,-0.1 2,-0.3 -0.995 65.2 178.8-150.6 149.5 13.4 -8.0 21.8 25 28 A M E -AB 40 333A 0 15,-2.2 15,-2.4 -2,-0.3 2,-0.4 -0.997 13.0-163.6-155.1 144.4 16.7 -8.3 23.7 26 29 A A E -AB 39 332A 0 306,-2.6 306,-3.1 -2,-0.3 2,-0.4 -0.990 13.5-172.6-126.6 143.3 19.7 -10.6 24.2 27 30 A V E -AB 38 331A 0 11,-2.7 11,-2.5 -2,-0.4 2,-0.4 -0.989 7.7-168.1-135.7 142.1 22.2 -10.3 27.0 28 31 A A E -AB 37 330A 0 302,-2.2 302,-2.2 -2,-0.4 2,-0.5 -0.999 4.3-163.9-127.6 131.0 25.4 -12.1 27.7 29 32 A V E -AB 36 329A 0 7,-2.4 7,-2.3 -2,-0.4 2,-0.6 -0.973 7.5-154.9-111.0 130.3 27.2 -11.9 31.0 30 33 A I E +AB 35 328A 0 298,-2.9 298,-2.3 -2,-0.5 2,-0.5 -0.935 19.8 178.3-103.5 116.8 30.9 -13.1 31.0 31 34 A Y E > -AB 34 327A 49 3,-2.9 3,-2.2 -2,-0.6 296,-0.2 -0.981 66.7 -18.5-127.3 119.9 31.7 -14.1 34.5 32 35 A Q T 3 S- 0 0 139 294,-0.8 -1,-0.2 -2,-0.5 295,-0.1 0.905 129.9 -50.9 53.2 43.1 35.1 -15.5 35.4 33 36 A G T 3 S+ 0 0 30 293,-1.3 -1,-0.3 1,-0.2 294,-0.1 0.416 117.6 107.3 80.0 -2.7 35.7 -16.2 31.7 34 37 A K E < -A 31 0A 137 -3,-2.2 -3,-2.9 198,-0.0 2,-0.3 -0.885 62.3-131.7-115.2 140.1 32.4 -18.1 31.1 35 38 A P E -A 30 0A 41 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.702 16.0-168.4 -91.3 142.5 29.5 -16.8 29.1 36 39 A Y E -A 29 0A 44 -7,-2.3 -7,-2.4 -2,-0.3 2,-0.3 -0.995 14.3-149.4-127.8 128.0 25.9 -16.9 30.3 37 40 A Y E +A 28 0A 58 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.768 16.8 176.9-108.6 148.4 23.0 -16.1 27.9 38 41 A F E -A 27 0A 16 -11,-2.5 -11,-2.7 -2,-0.3 2,-0.3 -0.996 4.8-174.7-142.3 140.0 19.6 -14.6 28.3 39 42 A T E +A 26 0A 54 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.989 2.9 179.3-138.9 152.5 16.9 -13.7 25.7 40 43 A W E -A 25 0A 40 -15,-2.4 -15,-2.2 -2,-0.3 11,-0.1 -0.991 43.2 -16.0-144.3 148.6 13.5 -12.0 25.7 41 44 A G E S-A 24 0A 35 -2,-0.3 10,-2.3 -17,-0.2 2,-0.4 -0.069 87.0 -15.5 70.6-152.6 10.9 -11.1 23.3 42 45 A Y E -I 50 0B 110 -19,-2.7 3,-0.2 8,-0.3 292,-0.2 -0.832 18.7-175.9-116.3 136.2 10.8 -10.8 19.6 43 46 A A E S+ 0 0 7 6,-2.4 155,-3.0 -2,-0.4 2,-0.4 0.760 100.7 18.3 -83.3 -33.6 13.3 -10.6 16.7 44 47 A D E > -I 49 0B 20 5,-1.9 5,-1.8 153,-0.2 4,-0.3 -0.907 68.6-168.6-142.3 106.8 10.3 -10.1 14.3 45 48 A I T > 5S+ 0 0 85 -2,-0.4 3,-1.3 -3,-0.2 -1,-0.1 0.955 86.6 48.2 -63.0 -50.4 7.0 -9.0 15.8 46 49 A A T 3 5S+ 0 0 88 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.875 118.5 39.2 -60.4 -40.2 4.9 -9.6 12.8 47 50 A K T 3 5S- 0 0 152 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.317 106.8-127.0 -91.5 5.6 6.2 -13.1 12.1 48 51 A K T < 5 + 0 0 154 -3,-1.3 -3,-0.2 -4,-0.3 -2,-0.1 0.789 49.6 161.7 54.4 36.1 6.3 -13.9 15.8 49 52 A Q E < -I 44 0B 96 -5,-1.8 -6,-2.4 1,-0.0 -5,-1.9 -0.758 31.0-136.8 -89.2 125.5 10.0 -15.0 15.7 50 53 A P E -I 42 0B 70 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.382 20.4-102.1 -78.6 159.3 11.6 -15.0 19.1 51 54 A V + 0 0 4 -10,-2.3 2,-0.2 -26,-0.1 -26,-0.1 -0.642 50.6 173.4 -75.6 133.0 15.0 -13.6 20.0 52 55 A T > - 0 0 44 -2,-0.4 3,-1.4 143,-0.1 172,-0.3 -0.763 51.1 -92.8-129.2 179.3 17.4 -16.6 20.4 53 56 A Q T 3 S+ 0 0 66 1,-0.3 172,-1.0 -2,-0.2 171,-0.2 0.595 126.9 53.8 -70.7 -8.2 21.1 -16.9 20.9 54 57 A Q T 3 S+ 0 0 94 169,-0.1 -1,-0.3 170,-0.1 2,-0.2 0.385 80.0 119.2-104.7 -1.2 21.4 -17.1 17.1 55 58 A T < - 0 0 3 -3,-1.4 169,-0.5 141,-0.1 2,-0.4 -0.465 59.8-134.7 -68.4 133.5 19.5 -13.9 16.4 56 59 A L B -j 196 0C 2 139,-3.1 141,-2.5 136,-0.2 2,-0.3 -0.800 22.9-172.6 -91.2 131.2 21.5 -11.2 14.5 57 60 A F E -K 222 0D 1 165,-2.6 165,-2.1 -2,-0.4 2,-0.6 -0.885 32.1-109.2-117.7 150.1 21.3 -7.7 15.8 58 61 A E E -K 221 0D 3 -2,-0.3 163,-0.2 163,-0.2 275,-0.2 -0.731 26.1-159.5 -78.8 122.9 22.7 -4.5 14.2 59 62 A L > - 0 0 0 161,-2.8 3,-2.0 -2,-0.6 258,-0.2 0.651 17.7-170.2 -78.1 -15.9 25.6 -3.5 16.5 60 63 A G G > - 0 0 0 160,-0.6 3,-2.5 158,-0.5 160,-0.5 -0.344 69.4 -3.4 58.7-140.1 25.6 0.1 15.2 61 64 A S G > S+ 0 0 7 250,-0.4 3,-1.9 1,-0.3 4,-0.3 0.562 115.7 83.5 -65.8 -7.2 28.6 2.0 16.5 62 65 A V G X> S+ 0 0 0 -3,-2.0 3,-1.8 1,-0.3 4,-0.7 0.794 77.8 76.0 -63.5 -18.2 29.8 -1.0 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.5 4,-2.0 1,-0.3 3,-0.8 0.821 77.9 72.3 -57.6 -29.7 31.2 -1.8 15.1 64 67 A K H <> S+ 0 0 0 -3,-1.9 4,-2.5 153,-0.5 -1,-0.3 0.746 87.5 60.7 -60.0 -25.7 33.8 0.8 15.8 65 68 A T H <> S+ 0 0 0 -3,-1.8 4,-2.1 -4,-0.3 -1,-0.3 0.884 105.2 47.9 -68.4 -35.2 35.5 -1.6 18.3 66 69 A F H S+ 0 0 2 -4,-1.9 5,-2.1 2,-0.2 6,-0.9 0.872 109.5 51.4 -66.7 -33.8 47.4 -3.3 10.7 75 78 A I H ><5S+ 0 0 12 -4,-2.0 3,-1.9 1,-0.2 -2,-0.2 0.962 109.3 50.3 -65.2 -48.7 49.7 -1.3 13.0 76 79 A A H 3<5S+ 0 0 21 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.833 106.6 55.4 -56.7 -35.0 51.1 -4.5 14.5 77 80 A R T 3<5S- 0 0 107 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.568 114.3-118.2 -75.4 -9.0 51.8 -5.8 11.0 78 81 A G T < 5S+ 0 0 66 -3,-1.9 -3,-0.2 -4,-0.4 -2,-0.1 0.656 82.2 120.7 78.6 15.3 53.8 -2.7 10.1 79 82 A E S - 0 0 64 -2,-0.3 3,-1.7 4,-0.1 22,-0.3 -0.992 19.9-134.2-133.2 139.8 51.5 3.9 11.8 82 85 A L T 3 S+ 0 0 9 -2,-0.4 22,-2.2 1,-0.3 23,-0.3 0.728 107.6 61.0 -64.9 -20.8 49.1 6.1 13.8 83 86 A S T 3 S+ 0 0 29 572,-0.3 -1,-0.3 20,-0.2 571,-0.1 0.527 82.9 108.9 -83.4 -4.2 51.7 8.9 13.5 84 87 A D S < S- 0 0 11 -3,-1.7 19,-2.4 1,-0.1 20,-0.3 -0.420 78.2-107.3 -75.9 144.0 51.4 8.8 9.7 85 88 A P B >> -M 102 0E 58 0, 0.0 3,-1.5 0, 0.0 4,-0.5 -0.441 23.4-123.0 -66.1 146.3 49.8 11.7 7.8 86 89 A T H >> S+ 0 0 0 15,-2.7 3,-1.5 12,-0.3 4,-0.6 0.888 111.8 63.4 -56.3 -38.6 46.4 10.8 6.4 87 90 A T H 34 S+ 0 0 45 14,-0.4 3,-0.3 1,-0.3 -1,-0.3 0.709 84.2 73.3 -62.7 -20.8 47.8 11.9 3.0 88 91 A K H <4 S+ 0 0 115 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.878 110.7 31.0 -60.6 -32.8 50.4 9.1 3.1 89 92 A Y H << S+ 0 0 25 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.410 131.9 34.3-104.7 -2.2 47.5 6.7 2.4 90 93 A W >< + 0 0 29 -4,-0.6 3,-2.3 -3,-0.3 -1,-0.2 -0.507 62.9 170.0-149.9 72.3 45.3 9.1 0.3 91 94 A P T 3 S+ 0 0 84 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.712 74.0 71.0 -60.6 -19.4 47.6 11.3 -1.7 92 95 A E T 3 S+ 0 0 107 1,-0.2 2,-2.2 2,-0.1 3,-0.2 0.662 73.8 90.7 -71.6 -15.1 44.7 12.6 -3.6 93 96 A L < + 0 0 2 -3,-2.3 -1,-0.2 1,-0.2 -3,-0.1 -0.530 50.9 151.9 -81.6 76.1 43.6 14.4 -0.5 94 97 A T + 0 0 100 -2,-2.2 -1,-0.2 3,-0.0 5,-0.1 0.555 19.9 120.5 -86.8 -11.0 45.6 17.6 -1.4 95 98 A A > - 0 0 22 -3,-0.2 3,-1.8 1,-0.1 4,-0.1 -0.339 68.0-126.4 -58.7 138.2 43.5 20.3 0.4 96 99 A K G > S+ 0 0 179 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.658 99.9 75.2 -63.5 -20.7 45.8 22.1 2.8 97 100 A Q G 3 S+ 0 0 41 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.729 88.4 65.5 -65.9 -16.4 43.6 21.7 5.9 98 101 A W G X S+ 0 0 2 -3,-1.8 3,-2.2 2,-0.1 -12,-0.3 0.608 70.7 111.8 -82.1 -11.7 44.8 18.1 5.9 99 102 A N T < S+ 0 0 118 -3,-1.8 3,-0.1 1,-0.3 -5,-0.0 -0.488 88.4 16.1 -63.4 125.7 48.4 19.0 6.7 100 103 A G T 3 S+ 0 0 49 -2,-0.3 2,-0.7 1,-0.3 -1,-0.3 0.356 91.6 124.0 95.7 -8.0 49.1 17.7 10.1 101 104 A I < - 0 0 2 -3,-2.2 -15,-2.7 4,-0.0 -14,-0.4 -0.804 43.4-170.4 -90.4 114.5 46.0 15.4 10.4 102 105 A T B > -M 85 0E 22 -2,-0.7 4,-1.9 -17,-0.3 3,-0.2 -0.497 39.5-103.4-100.8 168.4 47.3 11.9 11.2 103 106 A L H > S+ 0 0 0 -19,-2.4 4,-2.9 -22,-0.3 5,-0.2 0.861 121.8 60.6 -58.2 -34.1 45.6 8.5 11.3 104 107 A L H > S+ 0 0 8 -22,-2.2 4,-1.8 -20,-0.3 6,-0.3 0.935 103.1 50.6 -58.7 -44.9 45.6 8.8 15.1 105 108 A H H 4>S+ 0 0 23 -23,-0.3 5,-1.9 -3,-0.2 6,-0.7 0.925 112.0 46.9 -60.8 -42.2 43.4 11.9 14.7 106 109 A L H ><5S+ 0 0 0 -4,-1.9 3,-1.1 1,-0.2 -1,-0.2 0.945 111.7 50.7 -65.1 -43.2 41.0 10.1 12.5 107 110 A A H 3<5S+ 0 0 0 -4,-2.9 160,-0.5 1,-0.2 -1,-0.2 0.778 117.7 38.0 -64.3 -26.8 40.8 7.1 14.7 108 111 A T T 3<5S- 0 0 0 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.162 108.9-111.3-114.1 13.2 40.1 9.1 17.8 109 112 A Y T < 5S+ 0 0 3 -3,-1.1 37,-2.1 -4,-0.4 4,-0.3 0.732 85.2 116.3 66.3 27.4 37.8 11.8 16.5 110 113 A T < + 0 0 0 -5,-1.9 32,-3.2 -6,-0.3 33,-0.4 0.123 29.1 110.5-113.5 21.1 40.4 14.6 17.1 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.2 30,-0.2 -5,-0.1 0.694 101.7 -81.5 -69.8 -18.1 41.0 15.7 13.5 112 115 A G S S- 0 0 0 32,-0.4 26,-1.7 -3,-0.2 27,-1.4 0.634 89.9 -35.8 124.8 28.6 39.3 19.1 14.1 113 116 A G + 0 0 14 31,-0.3 23,-0.1 -4,-0.3 -3,-0.1 0.809 65.8 177.7 100.7 32.6 35.6 18.6 13.8 114 117 A L - 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