==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-JUL-00 1FCO . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.PATERA,L.C.BLASZCZAK,B.K.SHOICHET . 711 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28091.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 513 72.2 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 . 136 19.1 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 . 42 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 90 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 185 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 3.1 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 1 2 1 2 0 4 2 2 1 2 1 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 . 3 7 8 2 0 3 3 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 3 1 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 1 A A 0 0 89 0, 0.0 35,-0.0 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 100.5 23.7 -20.3 35.0 2 2 A P > - 0 0 57 0, 0.0 4,-2.9 0, 0.0 5,-0.2 -0.294 360.0-123.8 -51.3 135.8 24.6 -19.7 38.7 3 3 A Q H > S+ 0 0 146 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.787 111.3 62.2 -54.2 -26.6 21.3 -18.5 40.4 4 4 A Q H > S+ 0 0 125 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.989 108.7 37.7 -60.3 -63.4 23.3 -15.4 41.4 5 5 A I H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.929 117.0 55.3 -53.8 -44.8 23.9 -14.3 37.8 6 6 A N H X S+ 0 0 49 -4,-2.9 4,-2.5 1,-0.2 5,-0.3 0.959 110.2 43.6 -56.6 -54.1 20.4 -15.5 36.9 7 7 A D H X S+ 0 0 40 -4,-3.3 4,-2.6 1,-0.2 5,-0.2 0.888 113.9 47.5 -62.8 -42.0 18.7 -13.4 39.5 8 8 A I H X S+ 0 0 34 -4,-2.5 4,-1.6 -5,-0.2 -1,-0.2 0.948 113.8 49.0 -66.0 -42.6 20.6 -10.2 39.0 9 9 A V H >X S+ 0 0 0 -4,-2.5 4,-3.1 -5,-0.2 3,-0.8 0.986 117.6 38.9 -57.2 -61.8 20.1 -10.4 35.2 10 10 A H H 3X S+ 0 0 65 -4,-2.5 4,-1.5 -5,-0.3 -1,-0.2 0.847 111.9 56.4 -60.1 -38.3 16.4 -11.0 35.4 11 11 A R H 3< S+ 0 0 161 -4,-2.6 -1,-0.3 -5,-0.3 -2,-0.2 0.859 119.4 35.5 -59.6 -31.7 15.7 -8.6 38.3 12 12 A T H S+ 0 0 62 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.858 115.9 55.1 -62.8 -28.6 11.7 -4.1 34.5 16 16 A L H X S+ 0 0 13 -4,-1.1 4,-2.4 2,-0.2 5,-0.2 0.934 106.9 46.7 -65.6 -52.8 13.8 -2.6 31.6 17 17 A I H X>S+ 0 0 30 -4,-3.1 5,-1.7 1,-0.2 4,-1.3 0.904 116.0 47.3 -56.7 -43.6 12.0 -4.4 28.8 18 18 A E H <5S+ 0 0 151 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.915 113.7 45.2 -65.7 -46.2 8.7 -3.4 30.3 19 19 A Q H <5S+ 0 0 146 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.858 122.9 36.7 -67.0 -36.7 9.5 0.3 30.8 20 20 A Q H <5S- 0 0 27 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.575 101.8-127.4 -94.2 -9.8 11.1 0.7 27.4 21 21 A K T <5 - 0 0 167 -4,-1.3 -3,-0.2 -5,-0.2 -4,-0.1 0.955 37.7-177.7 61.3 49.7 8.7 -1.5 25.4 22 22 A I < - 0 0 9 -5,-1.7 -1,-0.2 -6,-0.2 3,-0.1 -0.707 17.7-159.1 -83.6 123.9 11.6 -3.6 23.9 23 23 A P S S+ 0 0 26 0, 0.0 19,-2.8 0, 0.0 2,-0.3 0.885 73.3 4.8 -69.7 -42.7 10.2 -6.2 21.5 24 24 A G E +A 41 0A 1 17,-0.3 310,-1.4 19,-0.1 2,-0.3 -0.991 66.8 173.9-145.3 151.1 13.2 -8.5 21.6 25 25 A M E -AB 40 333A 0 15,-2.1 15,-2.7 -2,-0.3 2,-0.4 -0.950 14.6-163.1-164.6 138.8 16.4 -8.7 23.5 26 26 A A E -AB 39 332A 0 306,-2.3 306,-2.3 -2,-0.3 2,-0.4 -0.977 13.1-172.9-122.9 134.5 19.5 -10.9 24.1 27 27 A V E -AB 38 331A 0 11,-2.4 11,-2.1 -2,-0.4 2,-0.4 -0.989 5.3-171.7-130.3 137.6 21.9 -10.5 27.0 28 28 A A E -AB 37 330A 0 302,-1.8 302,-2.4 -2,-0.4 2,-0.5 -0.996 5.7-162.1-126.5 135.3 25.2 -12.2 27.7 29 29 A V E -AB 36 329A 0 7,-2.3 7,-1.3 -2,-0.4 2,-0.8 -0.973 9.1-151.3-113.9 127.6 27.2 -11.9 30.9 30 30 A I E +AB 35 328A 0 298,-2.7 298,-1.8 -2,-0.5 2,-0.5 -0.903 23.7 178.4 -99.2 108.8 30.9 -12.9 30.8 31 31 A Y E > -A 34 0A 55 3,-2.3 3,-1.2 -2,-0.8 296,-0.2 -0.962 67.8 -16.3-117.8 125.8 31.6 -14.1 34.4 32 32 A Q T 3 S- 0 0 142 294,-0.5 -1,-0.2 293,-0.5 295,-0.1 0.878 131.2 -54.6 48.4 39.9 35.1 -15.5 35.4 33 33 A G T 3 S+ 0 0 24 293,-1.4 -1,-0.3 1,-0.2 294,-0.1 0.760 115.7 109.6 69.1 27.4 35.6 -15.8 31.6 34 34 A K E < -A 31 0A 117 -3,-1.2 -3,-2.3 292,-0.2 2,-0.2 -0.998 63.2-125.3-133.2 137.7 32.5 -17.9 30.8 35 35 A P E -A 30 0A 33 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.592 19.8-171.6 -88.0 147.4 29.4 -16.7 28.9 36 36 A Y E -A 29 0A 29 -7,-1.3 -7,-2.3 -2,-0.2 2,-0.3 -0.998 15.3-150.7-132.9 127.0 25.8 -17.0 30.2 37 37 A Y E +A 28 0A 54 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.740 15.8 179.8-108.5 153.1 23.0 -16.1 27.8 38 38 A F E -A 27 0A 15 -11,-2.1 -11,-2.4 -2,-0.3 2,-0.3 -0.988 5.9-171.7-143.9 145.3 19.5 -14.8 28.3 39 39 A T E -A 26 0A 58 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.999 4.5-179.0-146.4 145.0 16.8 -14.0 25.8 40 40 A W E -A 25 0A 40 -15,-2.7 -15,-2.1 -2,-0.3 11,-0.1 -0.949 43.3 -22.8-136.0 157.0 13.4 -12.3 25.7 41 41 A G E S-A 24 0A 35 -2,-0.3 10,-2.9 -17,-0.2 2,-0.4 0.097 86.3 -9.9 53.2-146.2 10.6 -11.6 23.2 42 42 A Y E -I 50 0B 111 -19,-2.8 3,-0.3 8,-0.3 292,-0.2 -0.762 18.3-175.5-110.6 136.9 10.6 -11.3 19.5 43 43 A A E S+ 0 0 8 6,-3.1 155,-2.9 -2,-0.4 2,-0.3 0.765 100.8 16.4 -83.7 -31.0 13.0 -11.1 16.7 44 44 A D E > -I 49 0B 19 5,-1.6 5,-1.6 153,-0.2 4,-0.4 -0.870 67.4-164.4-146.8 102.3 10.1 -10.5 14.2 45 45 A I T > 5S+ 0 0 90 -2,-0.3 3,-0.5 -3,-0.3 -1,-0.1 0.869 89.2 48.6 -57.2 -42.0 6.8 -9.5 15.8 46 46 A A T 3 5S+ 0 0 83 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.938 117.3 37.1 -64.8 -54.0 4.8 -10.3 12.6 47 47 A K T 3 5S- 0 0 151 2,-0.1 -1,-0.2 1,-0.0 -2,-0.2 0.301 107.6-126.8 -82.8 10.0 6.1 -13.8 11.9 48 48 A K T < 5 + 0 0 155 -3,-0.5 -3,-0.2 -4,-0.4 -2,-0.1 0.797 48.9 163.8 46.7 38.6 6.2 -14.4 15.7 49 49 A Q E < -I 44 0B 97 -5,-1.6 -6,-3.1 1,-0.0 -5,-1.6 -0.759 30.4-136.9 -87.0 121.3 9.9 -15.5 15.6 50 50 A P E -I 42 0B 75 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.298 22.7-101.2 -72.4 160.2 11.4 -15.4 19.1 51 51 A V + 0 0 5 -10,-2.9 2,-0.2 -11,-0.1 -26,-0.0 -0.687 51.0 173.2 -78.2 132.0 14.8 -14.0 19.9 52 52 A T > - 0 0 48 -2,-0.4 3,-1.4 143,-0.1 172,-0.3 -0.742 51.1 -90.2-127.5-179.4 17.3 -16.8 20.3 53 53 A Q T 3 S+ 0 0 69 1,-0.3 172,-0.9 -2,-0.2 171,-0.1 0.563 127.1 54.3 -69.2 -9.2 21.1 -17.1 20.7 54 54 A Q T 3 S+ 0 0 90 169,-0.1 -1,-0.3 170,-0.1 2,-0.2 0.437 79.7 119.2-103.9 -1.4 21.4 -17.2 16.9 55 55 A T < - 0 0 2 -3,-1.4 169,-0.5 141,-0.1 2,-0.4 -0.431 59.8-136.9 -67.6 131.8 19.4 -14.0 16.3 56 56 A L B -j 196 0C 2 139,-2.9 141,-1.9 136,-0.2 2,-0.3 -0.758 21.5-168.8 -88.6 138.0 21.4 -11.3 14.5 57 57 A F E -K 222 0D 0 165,-2.5 165,-1.9 -2,-0.4 2,-0.4 -0.949 29.0-109.0-125.1 147.3 21.0 -7.8 15.8 58 58 A E E -K 221 0D 4 -2,-0.3 163,-0.2 163,-0.2 275,-0.2 -0.636 26.2-161.6 -74.9 129.2 22.2 -4.5 14.2 59 59 A L > - 0 0 0 161,-3.0 3,-1.8 -2,-0.4 258,-0.2 0.675 15.2-175.9 -85.8 -20.3 25.1 -3.2 16.3 60 60 A G G > S+ 0 0 0 158,-0.6 3,-2.4 160,-0.5 160,-0.4 -0.294 71.9 0.7 58.6-137.4 25.1 0.4 15.1 61 61 A S G > S+ 0 0 20 250,-0.5 3,-2.6 1,-0.3 4,-0.3 0.723 118.0 78.5 -56.5 -23.7 28.0 2.3 16.6 62 62 A V G X> S+ 0 0 0 -3,-1.8 3,-1.4 1,-0.3 4,-0.6 0.744 79.3 76.2 -58.2 -17.0 29.3 -0.7 18.5 63 63 A S H X> S+ 0 0 0 -3,-2.4 4,-1.8 1,-0.3 3,-0.7 0.813 77.9 72.4 -60.2 -29.9 30.6 -1.6 15.0 64 64 A K H <> S+ 0 0 0 -3,-2.6 4,-2.6 153,-0.5 -1,-0.3 0.799 86.8 62.8 -58.4 -27.3 33.3 1.1 15.6 65 65 A T H <> S+ 0 0 0 -3,-1.4 4,-2.4 -4,-0.3 -1,-0.3 0.915 102.6 48.8 -65.8 -40.7 35.0 -1.3 18.1 66 66 A F H S+ 0 0 3 -4,-1.8 5,-2.2 2,-0.2 6,-0.9 0.857 109.4 50.5 -69.1 -36.3 47.0 -3.0 10.6 75 75 A I H ><5S+ 0 0 11 -4,-1.9 3,-3.1 1,-0.2 -2,-0.2 0.983 108.3 52.5 -61.6 -53.3 49.3 -0.9 12.9 76 76 A A H 3<5S+ 0 0 16 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.785 106.5 52.9 -51.9 -36.5 50.7 -4.1 14.4 77 77 A R T 3<5S- 0 0 98 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.470 115.3-117.9 -80.0 -3.0 51.4 -5.5 11.0 78 78 A G T < 5S+ 0 0 65 -3,-3.1 -3,-0.2 2,-0.2 -2,-0.1 0.719 81.8 122.3 74.4 16.0 53.4 -2.3 10.2 79 79 A E S - 0 0 66 -2,-0.3 3,-1.8 -3,-0.1 22,-0.3 -0.979 21.5-132.3-142.5 138.6 51.0 4.2 11.8 82 82 A L T 3 S+ 0 0 8 -2,-0.3 22,-2.0 1,-0.3 23,-0.3 0.665 108.0 61.7 -66.0 -16.3 48.6 6.4 13.7 83 83 A S T 3 S+ 0 0 30 572,-0.3 -1,-0.3 20,-0.2 571,-0.1 0.497 80.3 107.0 -88.8 -5.6 51.2 9.2 13.3 84 84 A D S < S- 0 0 8 -3,-1.8 19,-1.8 1,-0.1 20,-0.3 -0.398 79.2-107.7 -70.9 148.8 51.0 9.1 9.5 85 85 A P B > -M 102 0E 57 0, 0.0 3,-1.5 0, 0.0 4,-0.4 -0.505 25.0-119.4 -74.5 151.5 49.2 12.1 7.8 86 86 A T G > S+ 0 0 0 15,-2.9 3,-2.0 12,-0.3 4,-0.2 0.916 110.8 63.3 -54.8 -45.0 45.9 11.2 6.3 87 87 A T G > S+ 0 0 48 14,-0.3 3,-0.7 11,-0.3 -1,-0.3 0.635 83.9 76.1 -60.0 -13.3 47.1 12.2 2.9 88 88 A K G < S+ 0 0 114 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.833 106.0 34.1 -66.5 -28.2 49.7 9.4 2.9 89 89 A Y G < S+ 0 0 21 -3,-2.0 -1,-0.2 -4,-0.4 -2,-0.2 0.188 131.5 32.7-109.9 9.7 46.9 6.9 2.2 90 90 A W X + 0 0 32 -3,-0.7 3,-2.3 -4,-0.2 -1,-0.2 -0.392 65.0 176.2-160.1 68.3 44.8 9.2 0.1 91 91 A P T 3 S+ 0 0 77 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.701 74.8 73.3 -54.8 -17.7 47.1 11.5 -1.9 92 92 A E T 3 S+ 0 0 104 1,-0.2 2,-1.7 2,-0.1 3,-0.2 0.524 71.3 91.9 -75.2 0.9 44.1 13.1 -3.7 93 93 A L < + 0 0 2 -3,-2.3 -1,-0.2 1,-0.2 -6,-0.1 -0.513 47.8 146.8 -92.7 70.1 43.2 14.8 -0.4 94 94 A T + 0 0 111 -2,-1.7 -1,-0.2 3,-0.0 2,-0.1 0.449 20.3 121.8 -89.1 -0.8 45.2 17.9 -1.4 95 95 A A > - 0 0 23 -3,-0.2 3,-1.7 1,-0.1 4,-0.2 -0.415 69.6-121.0 -66.2 139.5 43.0 20.6 0.2 96 96 A K G > S+ 0 0 194 1,-0.3 3,-1.9 2,-0.2 -1,-0.1 0.744 102.0 70.4 -51.2 -37.6 45.1 22.6 2.7 97 97 A Q G 3 S+ 0 0 37 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.687 89.8 67.3 -61.3 -14.3 43.1 22.0 5.9 98 98 A W G X + 0 0 1 -3,-1.7 3,-2.3 2,-0.1 -12,-0.3 0.607 68.2 107.5 -83.7 -13.5 44.3 18.4 5.9 99 99 A N T < S+ 0 0 152 -3,-1.9 3,-0.1 1,-0.3 -5,-0.0 -0.494 90.4 19.3 -65.6 126.6 48.0 19.2 6.6 100 100 A G T 3 S+ 0 0 35 -2,-0.3 2,-0.7 1,-0.3 -1,-0.3 0.281 91.9 122.4 96.9 -15.1 48.5 18.0 10.1 101 101 A I < - 0 0 1 -3,-2.3 -15,-2.9 3,-0.1 -14,-0.3 -0.768 45.1-168.1 -88.6 117.4 45.4 15.8 10.3 102 102 A T B > -M 85 0E 22 -2,-0.7 4,-1.9 -17,-0.3 3,-0.3 -0.548 39.4-107.0-101.5 165.0 46.6 12.2 11.2 103 103 A L H > S+ 0 0 0 -19,-1.8 4,-2.7 -22,-0.3 5,-0.2 0.848 121.9 61.8 -56.1 -32.4 45.1 8.8 11.2 104 104 A L H > S+ 0 0 6 -22,-2.0 4,-1.6 -20,-0.3 -1,-0.3 0.951 102.6 47.3 -59.9 -48.8 45.1 9.2 14.9 105 105 A H H >>S+ 0 0 22 -3,-0.3 5,-2.0 -23,-0.3 6,-0.7 0.894 112.5 51.5 -59.5 -37.6 42.8 12.2 14.7 106 106 A L H ><5S+ 0 0 0 -4,-1.9 3,-1.0 1,-0.2 -2,-0.2 0.966 110.8 45.5 -64.1 -50.6 40.5 10.3 12.3 107 107 A A H 3<5S+ 0 0 0 -4,-2.7 160,-0.6 1,-0.2 -1,-0.2 0.734 119.5 41.8 -67.6 -21.0 40.2 7.2 14.6 108 108 A T H 3<5S- 0 0 0 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.314 107.1-114.6-113.3 10.5 39.6 9.3 17.7 109 109 A Y T <<5S+ 0 0 2 -3,-1.0 37,-2.0 -4,-0.7 3,-0.2 0.790 83.9 115.4 66.2 29.8 37.2 12.1 16.4 110 110 A T < + 0 0 0 -5,-2.0 32,-2.9 -6,-0.2 33,-0.4 0.077 28.3 112.0-118.4 23.6 39.8 14.8 17.0 111 111 A A S S- 0 0 2 -6,-0.7 -1,-0.1 30,-0.2 -5,-0.1 0.674 100.9 -85.1 -71.4 -17.4 40.4 15.9 13.4 112 112 A G S S- 0 0 0 32,-0.4 26,-2.4 -3,-0.2 27,-1.6 0.646 90.3 -32.2 120.3 26.0 38.7 19.3 14.1 113 113 A G + 0 0 13 31,-0.3 3,-0.1 -4,-0.2 23,-0.1 0.706 67.7 174.5 107.7 20.8 35.0 18.8 13.7 114 114 A L - 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