==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-AUG-10 3O86 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR O.EIDAM,C.ROMAGNOLI,J.KARPIAK,B.K.SHOICHET . 708 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27406.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 496 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 133 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 . 33 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 187 26.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 2.7 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 2 2 1 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 . 3 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 7 7 2 0 4 2 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 . 5 3 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 81 0, 0.0 35,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 154.2 23.4 -19.9 35.2 2 5 A P >> - 0 0 57 0, 0.0 4,-2.4 0, 0.0 3,-0.6 -0.316 360.0-113.8 -50.2 145.6 24.3 -19.5 38.8 3 6 A Q H 3> S+ 0 0 144 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.829 113.8 59.9 -62.5 -32.0 21.2 -18.2 40.6 4 7 A Q H 3> S+ 0 0 101 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.892 109.6 42.9 -61.7 -38.7 22.9 -14.8 41.4 5 8 A I H <> S+ 0 0 0 -3,-0.6 4,-2.4 2,-0.2 5,-0.3 0.959 113.9 51.1 -74.2 -49.5 23.5 -14.1 37.7 6 9 A N H X S+ 0 0 60 -4,-2.4 4,-2.6 1,-0.2 5,-0.3 0.935 113.4 45.8 -46.2 -54.2 20.0 -15.3 36.8 7 10 A D H X S+ 0 0 38 -4,-2.9 4,-2.9 2,-0.2 5,-0.2 0.934 113.5 44.9 -63.3 -48.6 18.4 -13.1 39.4 8 11 A I H X S+ 0 0 35 -4,-2.1 4,-1.3 -5,-0.2 5,-0.3 0.924 116.0 48.5 -67.1 -37.8 20.3 -9.8 38.8 9 12 A V H >X S+ 0 0 0 -4,-2.4 4,-2.9 -5,-0.2 3,-0.5 0.977 116.6 40.4 -63.9 -52.3 19.9 -10.1 35.1 10 13 A H H 3X S+ 0 0 65 -4,-2.6 4,-2.1 -5,-0.3 -2,-0.2 0.927 114.5 52.0 -65.5 -41.1 16.2 -10.9 35.1 11 14 A R H 3< S+ 0 0 178 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.2 0.738 118.3 38.3 -66.7 -21.4 15.4 -8.3 37.9 12 15 A T H S+ 0 0 69 0, 0.0 4,-3.0 0, 0.0 -1,-0.2 0.868 112.0 55.8 -63.7 -35.7 11.6 -3.8 34.0 16 19 A L H X S+ 0 0 17 -4,-1.2 4,-2.5 2,-0.2 6,-0.2 0.929 107.7 48.7 -59.2 -47.1 13.9 -2.2 31.4 17 20 A I H X>S+ 0 0 31 -4,-2.7 5,-1.5 1,-0.2 4,-0.8 0.910 114.1 46.1 -61.5 -43.2 12.0 -4.0 28.7 18 21 A E H <5S+ 0 0 97 -4,-2.0 3,-0.4 -5,-0.2 -2,-0.2 0.940 114.9 45.9 -62.2 -49.2 8.6 -2.9 30.1 19 22 A Q H <5S+ 0 0 76 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.882 122.1 35.6 -64.5 -38.6 9.7 0.7 30.7 20 23 A Q H <5S- 0 0 46 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.466 101.4-129.2 -96.9 -2.9 11.3 1.2 27.2 21 24 A K T <5 - 0 0 114 -4,-0.8 -3,-0.2 -3,-0.4 -4,-0.1 0.910 38.0-178.7 50.7 48.9 8.8 -1.1 25.3 22 25 A I < - 0 0 9 -5,-1.5 -1,-0.2 -6,-0.2 3,-0.1 -0.665 21.4-153.4 -79.0 125.1 11.6 -3.1 23.7 23 26 A P S S+ 0 0 28 0, 0.0 19,-2.6 0, 0.0 2,-0.3 0.886 74.4 2.9 -68.6 -38.0 10.2 -5.8 21.4 24 27 A G E +A 41 0A 1 17,-0.3 308,-1.7 19,-0.1 2,-0.3 -0.996 64.6 178.4-151.1 147.0 13.1 -8.1 21.7 25 28 A M E -AB 40 331A 0 15,-2.2 15,-2.4 -2,-0.3 2,-0.4 -0.999 11.7-164.5-151.2 145.3 16.4 -8.3 23.6 26 29 A A E -AB 39 330A 0 304,-2.5 304,-2.9 -2,-0.3 2,-0.4 -0.994 13.1-172.4-128.2 140.4 19.4 -10.6 24.1 27 30 A V E -AB 38 329A 0 11,-2.7 11,-2.3 -2,-0.4 2,-0.4 -0.987 7.1-169.1-131.0 142.1 21.9 -10.3 26.9 28 31 A A E -AB 37 328A 0 300,-2.1 300,-2.2 -2,-0.4 2,-0.5 -0.998 4.6-163.6-126.3 131.2 25.2 -12.1 27.7 29 32 A V E -AB 36 327A 0 7,-2.4 7,-2.2 -2,-0.4 2,-0.6 -0.977 7.4-154.1-109.6 130.7 27.0 -11.9 30.9 30 33 A I E +AB 35 326A 0 296,-2.7 296,-2.1 -2,-0.5 2,-0.5 -0.930 20.0 177.9-100.4 119.5 30.7 -12.9 31.0 31 34 A Y E > -A 34 0A 51 3,-2.6 3,-1.1 -2,-0.6 294,-0.2 -0.987 69.3 -17.6-132.3 120.4 31.5 -14.0 34.5 32 35 A Q T 3 S- 0 0 137 291,-0.5 293,-0.2 292,-0.5 -1,-0.1 0.846 129.8 -54.2 46.1 37.3 34.9 -15.3 35.4 33 36 A G T 3 S+ 0 0 41 291,-1.4 -1,-0.2 1,-0.2 292,-0.1 0.771 115.9 107.2 74.2 25.9 35.4 -15.9 31.7 34 37 A K E < -A 31 0A 34 -3,-1.1 -3,-2.6 2,-0.0 2,-0.3 -0.999 63.4-128.2-131.4 139.2 32.3 -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 -0.645 17.5-169.1 -91.1 144.3 29.3 -16.6 29.1 36 39 A Y E -A 29 0A 61 -7,-2.2 -7,-2.4 -2,-0.3 2,-0.3 -1.000 14.5-149.1-128.3 132.3 25.7 -16.9 30.2 37 40 A Y E +A 28 0A 60 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.775 16.3 178.3-113.2 148.9 22.8 -16.0 27.9 38 41 A F E -A 27 0A 15 -11,-2.3 -11,-2.7 -2,-0.3 2,-0.3 -0.997 5.4-173.0-142.8 138.6 19.3 -14.6 28.2 39 42 A T E +A 26 0A 53 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.978 3.2 179.8-137.2 150.9 16.6 -13.8 25.7 40 43 A W E -A 25 0A 39 -15,-2.4 -15,-2.2 -2,-0.3 11,-0.1 -0.998 43.1 -18.1-140.8 147.0 13.2 -12.1 25.7 41 44 A G E S-A 24 0A 37 -2,-0.3 10,-2.3 -17,-0.2 2,-0.4 -0.135 86.9 -15.6 70.8-151.4 10.5 -11.2 23.2 42 45 A Y E -I 50 0B 110 -19,-2.6 3,-0.2 8,-0.3 290,-0.2 -0.825 18.7-175.0-118.1 132.7 10.5 -10.9 19.4 43 46 A A E S+ 0 0 7 6,-2.4 155,-2.7 -2,-0.4 2,-0.4 0.749 100.8 19.1 -78.7 -33.5 12.9 -10.7 16.6 44 47 A D E > -I 49 0B 19 5,-1.8 5,-1.9 153,-0.2 4,-0.4 -0.911 68.0-169.3-143.5 108.6 10.0 -10.2 14.2 45 48 A I T > 5S+ 0 0 88 -2,-0.4 3,-0.8 -3,-0.2 -1,-0.1 0.927 87.1 48.8 -68.8 -46.2 6.7 -9.1 15.7 46 49 A A T 3 5S+ 0 0 88 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.874 118.7 38.0 -62.5 -41.2 4.6 -9.7 12.6 47 50 A K T 3 5S- 0 0 150 2,-0.1 -1,-0.2 0, 0.0 -2,-0.2 0.321 107.1-125.6 -92.9 4.3 5.9 -13.3 11.9 48 51 A K T < 5 + 0 0 159 -3,-0.8 -3,-0.2 -4,-0.4 -2,-0.1 0.799 49.9 162.3 58.8 35.4 6.0 -14.1 15.7 49 52 A Q E < -I 44 0B 100 -5,-1.9 -6,-2.4 1,-0.0 -5,-1.8 -0.754 30.5-136.4 -91.6 127.1 9.7 -15.1 15.6 50 53 A P E -I 42 0B 72 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.404 21.0-102.6 -78.1 155.4 11.4 -15.1 19.1 51 54 A V + 0 0 5 -10,-2.3 2,-0.2 -2,-0.1 -12,-0.1 -0.634 50.4 174.3 -68.1 130.8 14.8 -13.7 20.0 52 55 A T > - 0 0 44 -2,-0.4 3,-1.4 143,-0.1 172,-0.3 -0.754 50.4 -93.1-127.6 179.7 17.2 -16.6 20.3 53 56 A Q T 3 S+ 0 0 70 1,-0.3 172,-1.0 -2,-0.2 171,-0.2 0.610 127.0 52.9 -70.4 -9.9 20.9 -17.0 20.8 54 57 A Q T 3 S+ 0 0 93 169,-0.1 -1,-0.3 170,-0.1 2,-0.2 0.370 79.8 120.7-104.2 -0.0 21.2 -17.1 17.0 55 58 A T < - 0 0 3 -3,-1.4 169,-0.5 141,-0.1 2,-0.4 -0.483 58.9-134.8 -67.1 132.2 19.3 -13.9 16.3 56 59 A L B -j 196 0C 1 139,-3.1 141,-2.3 136,-0.2 2,-0.3 -0.790 23.2-172.3 -86.8 132.3 21.3 -11.2 14.4 57 60 A F E -K 222 0D 1 165,-2.6 165,-2.1 -2,-0.4 2,-0.5 -0.912 31.2-109.3-118.6 149.3 21.0 -7.6 15.7 58 61 A E E -K 221 0D 4 -2,-0.3 163,-0.2 163,-0.2 273,-0.2 -0.669 26.0-162.3 -71.4 125.0 22.4 -4.4 14.1 59 62 A L > - 0 0 0 161,-2.9 3,-1.9 -2,-0.5 256,-0.2 0.656 16.0-172.2 -83.5 -16.1 25.3 -3.3 16.4 60 63 A G G > S- 0 0 0 160,-0.5 3,-2.5 158,-0.5 160,-0.5 -0.324 70.5 -1.2 53.5-136.4 25.3 0.2 15.1 61 64 A S G > S+ 0 0 12 248,-0.4 3,-1.8 1,-0.3 4,-0.3 0.606 115.2 82.1 -69.0 -5.5 28.3 2.1 16.5 62 65 A V G X> S+ 0 0 0 -3,-1.9 3,-1.9 1,-0.3 4,-0.7 0.807 80.1 74.4 -60.3 -20.0 29.5 -0.9 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.5 4,-2.1 1,-0.3 3,-0.7 0.812 78.3 72.3 -56.8 -30.9 30.9 -1.7 15.0 64 67 A K H <> S+ 0 0 0 -3,-1.8 4,-2.2 153,-0.4 -1,-0.3 0.724 88.6 60.0 -60.7 -25.9 33.5 1.0 15.7 65 68 A T H <> S+ 0 0 0 -3,-1.9 4,-2.1 -4,-0.3 -1,-0.3 0.871 105.7 47.8 -66.9 -37.2 35.2 -1.4 18.2 66 69 A F H S+ 0 0 2 -4,-1.7 5,-2.1 2,-0.2 6,-1.0 0.857 109.5 49.2 -68.6 -34.2 47.1 -3.2 10.6 75 78 A I H ><5S+ 0 0 10 -4,-1.9 3,-1.7 4,-0.2 -2,-0.2 0.941 110.1 50.6 -66.2 -48.4 49.4 -1.1 12.9 76 79 A A H 3<5S+ 0 0 20 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.837 107.1 55.1 -59.3 -33.6 50.8 -4.3 14.4 77 80 A R T 3<5S- 0 0 110 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.604 114.5-119.0 -71.5 -13.5 51.4 -5.7 10.9 78 81 A G T < 5S+ 0 0 64 -3,-1.7 -3,-0.2 -4,-0.4 -2,-0.1 0.612 82.5 119.7 80.5 14.7 53.5 -2.6 10.1 79 82 A E S - 0 0 69 -2,-0.3 3,-1.8 4,-0.1 22,-0.3 -0.995 19.2-135.7-127.6 140.5 51.2 4.0 11.6 82 85 A L T 3 S+ 0 0 9 -2,-0.4 22,-2.2 1,-0.3 23,-0.3 0.741 108.7 59.8 -64.0 -22.3 48.8 6.2 13.6 83 86 A S T 3 S+ 0 0 29 570,-0.3 -1,-0.3 20,-0.2 569,-0.1 0.539 82.5 111.5 -82.3 -3.9 51.4 9.0 13.3 84 87 A D S < S- 0 0 7 -3,-1.8 19,-2.3 1,-0.1 20,-0.3 -0.435 76.9-111.0 -68.3 138.3 51.1 8.8 9.4 85 88 A P B > -M 102 0E 61 0, 0.0 3,-1.5 0, 0.0 4,-0.5 -0.414 22.8-121.9 -59.6 146.1 49.5 11.8 7.7 86 89 A T G >> S+ 0 0 0 15,-2.6 3,-1.4 12,-0.3 4,-1.1 0.845 110.8 65.4 -58.0 -34.3 46.1 11.0 6.1 87 90 A T G 34 S+ 0 0 47 14,-0.3 -1,-0.3 1,-0.3 6,-0.1 0.701 84.4 72.4 -68.9 -17.9 47.5 12.0 2.8 88 91 A K G <4 S+ 0 0 119 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.854 110.3 31.3 -61.2 -32.9 49.9 9.1 2.8 89 92 A Y T <4 S+ 0 0 26 -3,-1.4 -2,-0.2 -4,-0.5 -1,-0.2 0.573 132.2 34.2-101.5 -13.5 47.0 6.8 2.1 90 93 A W >< + 0 0 28 -4,-1.1 3,-2.0 3,-0.1 -1,-0.2 -0.622 62.7 172.0-140.7 78.6 44.9 9.2 0.1 91 94 A P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.729 74.9 71.0 -63.7 -22.1 47.2 11.5 -1.9 92 95 A E T 3 S+ 0 0 102 1,-0.2 2,-2.1 -3,-0.1 3,-0.2 0.606 73.4 91.9 -65.8 -12.7 44.2 13.0 -3.8 93 96 A L < + 0 0 2 -3,-2.0 -1,-0.2 1,-0.2 -3,-0.1 -0.539 49.8 148.4 -82.2 74.1 43.3 14.7 -0.5 94 97 A T + 0 0 107 -2,-2.1 -1,-0.2 3,-0.0 5,-0.1 0.539 19.6 119.9 -90.1 -10.9 45.3 17.8 -1.5 95 98 A A S > S- 0 0 22 -3,-0.2 3,-2.0 1,-0.1 4,-0.2 -0.308 70.4-121.1 -63.7 144.6 43.3 20.6 0.2 96 99 A K G > S+ 0 0 73 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.696 103.7 71.1 -65.7 -23.9 45.4 22.5 2.7 97 100 A Q G 3 S+ 0 0 39 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.712 88.6 67.2 -67.6 -16.0 43.3 21.8 5.8 98 101 A W G X S+ 0 0 2 -3,-2.0 3,-2.1 2,-0.1 -12,-0.3 0.637 70.5 110.9 -78.7 -16.0 44.6 18.2 5.6 99 102 A N T < S+ 0 0 124 -3,-1.6 3,-0.1 1,-0.3 -5,-0.0 -0.446 88.8 13.9 -59.3 120.0 48.1 19.2 6.5 100 103 A G T 3 S+ 0 0 51 -2,-0.3 2,-0.7 1,-0.3 -1,-0.3 0.384 91.4 124.0 96.4 -6.4 48.8 17.9 10.0 101 104 A I < - 0 0 1 -3,-2.1 -15,-2.6 40,-0.1 -14,-0.3 -0.834 42.7-171.3 -91.9 114.7 45.7 15.6 10.2 102 105 A T B > -M 85 0E 21 -2,-0.7 4,-1.8 -17,-0.3 3,-0.3 -0.491 40.3-102.0-102.9 169.6 47.0 12.1 11.0 103 106 A L H > S+ 0 0 0 -19,-2.3 4,-2.6 -22,-0.3 5,-0.2 0.857 122.2 61.1 -59.4 -32.1 45.3 8.6 11.1 104 107 A L H > S+ 0 0 6 -22,-2.2 4,-1.6 -20,-0.3 6,-0.3 0.936 102.2 50.9 -58.5 -44.8 45.3 9.0 14.9 105 108 A H H 4>S+ 0 0 22 -3,-0.3 5,-2.0 -23,-0.3 6,-0.7 0.903 112.0 47.0 -61.5 -44.3 43.1 12.1 14.6 106 109 A L H ><5S+ 0 0 0 -4,-1.8 3,-0.9 1,-0.2 -1,-0.2 0.927 111.6 50.2 -60.8 -45.4 40.7 10.2 12.4 107 110 A A H 3<5S+ 0 0 0 -4,-2.6 160,-0.6 1,-0.2 -1,-0.2 0.757 118.2 37.8 -65.1 -27.1 40.5 7.2 14.6 108 111 A T T 3<5S- 0 0 0 -4,-1.6 -1,-0.2 -3,-0.2 -2,-0.2 0.196 108.9-111.7-117.0 12.9 39.8 9.3 17.8 109 112 A Y T < 5S+ 0 0 4 -3,-0.9 37,-2.1 -4,-0.5 4,-0.2 0.740 84.8 116.3 68.1 26.0 37.5 12.0 16.4 110 113 A T < + 0 0 0 -5,-2.0 32,-3.0 -6,-0.3 33,-0.4 0.144 28.4 110.9-113.2 21.0 40.1 14.7 16.9 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.1 30,-0.2 -5,-0.1 0.673 101.7 -82.6 -69.7 -16.3 40.7 15.9 13.3 112 115 A G S S- 0 0 0 32,-0.4 26,-1.7 -3,-0.2 27,-1.4 0.644 90.2 -34.7 118.8 30.0 39.1 19.2 14.0 113 116 A G + 0 0 14 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.793 65.7 177.2 101.6 33.5 35.3 18.8 13.7 114 117 A L - 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