==== 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 3O87 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR O.EIDAM,C.ROMAGNOLI,J.KARPIAK,B.K.SHOICHET . 709 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26905.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 511 72.1 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 . 132 18.6 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 . 37 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 26.9 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 2 2 2 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 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 . 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 82 0, 0.0 35,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 135.6 23.2 -20.4 35.0 2 5 A P >> - 0 0 55 0, 0.0 4,-2.3 0, 0.0 3,-0.6 -0.373 360.0-114.9 -51.2 145.1 24.3 -20.0 38.7 3 6 A Q H 3> S+ 0 0 148 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.835 112.6 60.7 -62.6 -32.3 21.3 -18.6 40.5 4 7 A Q H 3> S+ 0 0 101 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.918 109.4 41.8 -60.3 -43.7 23.0 -15.3 41.2 5 8 A I H <> S+ 0 0 0 -3,-0.6 4,-2.5 2,-0.2 5,-0.3 0.944 113.7 51.8 -70.9 -48.5 23.4 -14.5 37.6 6 9 A N H X S+ 0 0 55 -4,-2.3 4,-2.8 1,-0.2 5,-0.3 0.959 113.8 45.1 -50.1 -54.4 20.0 -15.8 36.6 7 10 A D H X S+ 0 0 36 -4,-3.1 4,-2.8 2,-0.2 5,-0.3 0.931 114.2 44.2 -58.1 -54.2 18.4 -13.6 39.3 8 11 A I H X S+ 0 0 35 -4,-2.3 4,-1.4 -5,-0.2 5,-0.3 0.941 116.5 48.5 -61.6 -43.6 20.3 -10.3 38.7 9 12 A V H >X S+ 0 0 0 -4,-2.5 4,-3.2 -5,-0.2 3,-0.6 0.978 116.6 40.3 -60.3 -55.2 19.9 -10.6 34.9 10 13 A H H 3X S+ 0 0 64 -4,-2.8 4,-2.2 -5,-0.3 -2,-0.2 0.935 114.6 50.8 -62.5 -45.6 16.2 -11.4 35.0 11 14 A R H 3< S+ 0 0 175 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.727 119.3 39.1 -65.4 -20.3 15.3 -8.9 37.7 12 15 A T H S+ 0 0 69 0, 0.0 4,-3.2 0, 0.0 5,-0.3 0.876 113.2 56.9 -64.5 -38.6 11.6 -4.3 33.9 16 19 A L H X S+ 0 0 17 -4,-1.3 4,-2.7 2,-0.2 5,-0.3 0.944 106.9 47.2 -53.2 -54.5 13.9 -2.7 31.3 17 20 A I H X>S+ 0 0 30 -4,-2.8 5,-1.7 1,-0.2 4,-0.9 0.899 115.7 46.8 -56.7 -40.4 12.1 -4.5 28.5 18 21 A E H <5S+ 0 0 102 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.886 114.8 44.2 -69.4 -43.6 8.7 -3.4 30.0 19 22 A Q H <5S+ 0 0 80 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.866 122.6 37.5 -71.5 -34.7 9.7 0.2 30.6 20 23 A Q H <5S- 0 0 50 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.537 101.4-130.3 -96.8 -5.7 11.3 0.6 27.1 21 24 A K T <5 - 0 0 66 -4,-0.9 -3,-0.2 -5,-0.3 -4,-0.1 0.918 37.8-178.3 54.8 47.4 8.8 -1.6 25.3 22 25 A I < - 0 0 8 -5,-1.7 -1,-0.2 -6,-0.2 3,-0.1 -0.662 22.0-151.0 -80.2 127.0 11.6 -3.6 23.7 23 26 A P S S- 0 0 25 0, 0.0 19,-2.9 0, 0.0 2,-0.3 0.865 74.2 -4.0 -66.7 -38.3 10.3 -6.2 21.3 24 27 A G E -A 41 0A 1 17,-0.3 308,-1.7 19,-0.1 2,-0.3 -0.990 64.4-179.6-157.9 148.2 13.1 -8.7 21.7 25 28 A M E -AB 40 331A 0 15,-2.1 15,-2.7 -2,-0.3 2,-0.4 -0.996 10.8-162.7-153.8 148.9 16.4 -8.8 23.5 26 29 A A E -AB 39 330A 0 304,-2.3 304,-3.0 -2,-0.3 2,-0.4 -0.981 12.8-171.9-131.2 143.3 19.4 -11.1 24.0 27 30 A V E -AB 38 329A 0 11,-2.6 11,-2.2 -2,-0.4 2,-0.4 -0.999 8.0-167.0-137.3 141.8 21.9 -10.8 26.8 28 31 A A E -AB 37 328A 0 300,-2.2 300,-2.1 -2,-0.4 2,-0.5 -0.994 4.6-163.4-125.5 129.9 25.2 -12.6 27.5 29 32 A V E -AB 36 327A 0 7,-2.5 7,-2.1 -2,-0.4 2,-0.7 -0.978 6.6-155.5-109.2 130.0 27.0 -12.4 30.8 30 33 A I E +AB 35 326A 0 296,-2.6 296,-2.2 -2,-0.5 2,-0.5 -0.924 20.2 176.4-100.9 113.9 30.7 -13.4 30.9 31 34 A Y E > S-A 34 0A 55 3,-2.6 3,-1.9 -2,-0.7 294,-0.2 -0.985 70.9 -12.8-126.2 122.2 31.4 -14.4 34.5 32 35 A Q T 3 S- 0 0 151 291,-0.5 -1,-0.2 292,-0.5 293,-0.2 0.889 130.7 -56.9 47.8 40.1 34.8 -15.8 35.3 33 36 A G T 3 S+ 0 0 40 291,-1.6 -1,-0.3 1,-0.2 292,-0.1 0.596 114.9 112.5 73.4 10.8 35.3 -16.2 31.6 34 37 A K E < -A 31 0A 34 -3,-1.9 -3,-2.6 2,-0.0 2,-0.3 -0.963 61.8-128.8-117.1 137.4 32.3 -18.3 30.9 35 38 A P E -A 30 0A 41 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.614 18.3-169.9 -88.3 139.4 29.3 -17.1 28.9 36 39 A Y E -A 29 0A 59 -7,-2.1 -7,-2.5 -2,-0.3 2,-0.3 -0.999 14.1-147.3-125.7 133.2 25.7 -17.3 30.1 37 40 A Y E +A 28 0A 60 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.723 17.2 176.8-110.3 147.0 22.8 -16.5 27.7 38 41 A F E -A 27 0A 13 -11,-2.2 -11,-2.6 -2,-0.3 2,-0.3 -0.998 5.6-174.6-141.3 137.9 19.4 -15.1 28.1 39 42 A T E +A 26 0A 53 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.986 2.8 179.7-137.6 152.6 16.7 -14.2 25.6 40 43 A W E -A 25 0A 37 -15,-2.7 -15,-2.1 -2,-0.3 12,-0.0 -0.996 41.7 -16.2-140.4 143.9 13.3 -12.5 25.6 41 44 A G E S-A 24 0A 37 -2,-0.3 10,-2.2 -17,-0.2 2,-0.4 -0.135 87.7 -16.3 79.1-157.5 10.5 -11.6 23.2 42 45 A Y E -I 50 0B 107 -19,-2.9 3,-0.2 8,-0.3 290,-0.2 -0.795 21.3-175.3-110.8 130.2 10.4 -11.3 19.4 43 46 A A E S+ 0 0 7 6,-2.4 155,-2.7 -2,-0.4 2,-0.3 0.755 100.7 19.0 -77.9 -32.9 13.0 -11.2 16.6 44 47 A D E >> -I 49 0B 18 5,-1.8 5,-1.9 153,-0.2 4,-0.6 -0.906 68.4-169.8-142.3 109.3 10.0 -10.7 14.2 45 48 A I T >45S+ 0 0 85 -2,-0.3 3,-0.8 -3,-0.2 -1,-0.1 0.930 87.4 50.6 -67.7 -45.3 6.7 -9.6 15.7 46 49 A A T 345S+ 0 0 90 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.902 118.9 36.5 -60.1 -44.1 4.7 -10.2 12.6 47 50 A K T 345S- 0 0 146 2,-0.1 -1,-0.3 3,-0.0 -2,-0.2 0.397 105.6-126.0 -93.3 4.5 5.9 -13.7 12.1 48 51 A K T <<5 + 0 0 162 -3,-0.8 -3,-0.2 -4,-0.6 -2,-0.1 0.835 50.0 163.2 55.6 37.1 6.1 -14.5 15.8 49 52 A Q E < -I 44 0B 96 -5,-1.9 -6,-2.4 1,-0.0 -5,-1.8 -0.769 30.3-135.7 -88.0 128.9 9.7 -15.5 15.5 50 53 A P E -I 42 0B 70 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.403 19.1-102.9 -84.5 158.4 11.4 -15.6 19.0 51 54 A V + 0 0 5 -10,-2.2 2,-0.2 -26,-0.1 -12,-0.1 -0.658 49.6 174.3 -71.6 132.2 14.8 -14.2 19.9 52 55 A T > - 0 0 43 -2,-0.4 3,-1.2 143,-0.2 172,-0.3 -0.729 50.1 -93.2-129.3-178.7 17.2 -17.1 20.2 53 56 A Q T 3 S+ 0 0 68 1,-0.3 172,-1.0 -2,-0.2 171,-0.1 0.556 127.0 51.6 -74.6 -5.8 21.0 -17.5 20.8 54 57 A Q T 3 S+ 0 0 89 169,-0.1 -1,-0.3 170,-0.1 2,-0.2 0.348 80.0 120.2-108.8 0.6 21.3 -17.6 17.0 55 58 A T < - 0 0 4 -3,-1.2 169,-0.4 141,-0.1 2,-0.4 -0.532 59.9-132.7 -67.8 130.1 19.3 -14.4 16.2 56 59 A L B -j 196 0C 1 139,-2.6 141,-2.5 -2,-0.2 2,-0.4 -0.753 23.6-171.9 -81.8 130.8 21.3 -11.7 14.4 57 60 A F E -K 222 0D 2 165,-2.7 165,-2.2 -2,-0.4 2,-0.5 -0.920 31.6-109.6-116.6 146.9 21.0 -8.1 15.7 58 61 A E E -K 221 0D 3 -2,-0.4 163,-0.2 163,-0.2 273,-0.2 -0.673 26.0-161.1 -71.3 121.5 22.4 -5.0 14.1 59 62 A L > - 0 0 0 161,-2.8 3,-1.8 -2,-0.5 256,-0.2 0.663 17.1-172.6 -78.1 -20.1 25.3 -3.9 16.3 60 63 A G G > - 0 0 0 160,-0.5 3,-2.8 158,-0.5 160,-0.5 -0.294 69.9 -1.3 57.4-139.1 25.3 -0.4 15.0 61 64 A S G > S+ 0 0 13 248,-0.5 3,-1.8 1,-0.3 4,-0.3 0.591 116.1 81.2 -64.0 -10.4 28.3 1.5 16.4 62 65 A V G X> S+ 0 0 0 -3,-1.8 3,-2.0 1,-0.3 4,-0.7 0.800 80.2 74.9 -58.4 -22.2 29.5 -1.4 18.4 63 66 A S H X> S+ 0 0 0 -3,-2.8 4,-2.1 1,-0.3 3,-0.6 0.832 77.8 72.3 -55.8 -29.9 30.8 -2.3 15.0 64 67 A K H <> S+ 0 0 0 -3,-1.8 4,-2.2 153,-0.4 -1,-0.3 0.752 88.1 60.9 -60.9 -23.4 33.4 0.4 15.6 65 68 A T H <> S+ 0 0 0 -3,-2.0 4,-2.2 -4,-0.3 -1,-0.2 0.890 104.9 47.9 -67.9 -38.0 35.2 -2.0 18.1 66 69 A F H S+ 0 0 2 -4,-1.8 5,-2.4 2,-0.2 6,-0.9 0.886 109.5 49.9 -65.1 -40.4 47.1 -3.8 10.7 75 78 A I H ><5S+ 0 0 12 -4,-2.2 3,-1.6 1,-0.2 -2,-0.2 0.923 109.8 51.4 -59.0 -49.1 49.4 -1.7 12.8 76 79 A A H 3<5S+ 0 0 31 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.862 106.7 54.3 -57.6 -38.5 50.8 -4.9 14.4 77 80 A R T 3<5S- 0 0 107 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.570 114.7-118.8 -67.4 -11.4 51.4 -6.3 10.9 78 81 A G T < 5S+ 0 0 63 -3,-1.6 -3,-0.2 -4,-0.3 -2,-0.1 0.664 82.5 120.6 73.2 18.8 53.4 -3.2 10.1 79 82 A E S - 0 0 60 -2,-0.3 3,-1.4 4,-0.1 22,-0.3 -0.979 19.4-135.5-125.1 145.3 51.2 3.3 11.6 82 85 A L T 3 S+ 0 0 8 -2,-0.4 22,-2.3 1,-0.3 23,-0.3 0.698 107.6 61.2 -71.7 -18.6 48.8 5.6 13.5 83 86 A S T 3 S+ 0 0 26 570,-0.3 -1,-0.3 20,-0.2 569,-0.1 0.533 82.4 111.7 -82.7 -6.1 51.4 8.4 13.2 84 87 A D S < S- 0 0 7 -3,-1.4 19,-2.3 1,-0.1 20,-0.3 -0.414 76.6-111.2 -65.9 140.0 51.1 8.2 9.4 85 88 A P B > -M 102 0E 57 0, 0.0 3,-1.3 0, 0.0 4,-0.5 -0.417 22.8-122.0 -62.9 147.1 49.4 11.1 7.6 86 89 A T G >> S+ 0 0 0 15,-2.6 3,-1.4 12,-0.3 4,-1.1 0.855 111.1 63.9 -58.7 -33.5 46.0 10.3 6.1 87 90 A T G 34 S+ 0 0 40 14,-0.3 -1,-0.3 11,-0.3 6,-0.2 0.739 84.6 73.5 -69.1 -20.7 47.4 11.4 2.8 88 91 A K G <4 S+ 0 0 116 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.867 110.5 30.4 -57.9 -32.3 49.9 8.5 2.8 89 92 A Y T <4 S+ 0 0 28 -3,-1.4 -1,-0.2 -4,-0.5 -2,-0.2 0.550 131.3 36.3-105.3 -12.1 47.0 6.2 2.1 90 93 A W >< + 0 0 26 -4,-1.1 3,-1.9 3,-0.1 -1,-0.2 -0.646 63.2 171.0-137.4 79.8 44.9 8.6 0.2 91 94 A P T 3 S+ 0 0 82 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.732 74.7 69.3 -65.7 -20.3 47.2 10.7 -1.9 92 95 A E T 3 S+ 0 0 108 1,-0.2 2,-2.0 -3,-0.1 3,-0.2 0.583 74.4 92.6 -70.6 -10.8 44.2 12.2 -3.8 93 96 A L < + 0 0 1 -3,-1.9 -1,-0.2 1,-0.2 -3,-0.1 -0.532 50.0 149.2 -83.0 75.7 43.3 13.9 -0.6 94 97 A T + 0 0 105 -2,-2.0 -1,-0.2 3,-0.0 5,-0.1 0.552 18.8 119.6 -92.7 -9.6 45.2 17.1 -1.6 95 98 A A > - 0 0 23 -3,-0.2 3,-2.0 1,-0.1 4,-0.2 -0.319 69.6-123.2 -64.7 144.0 43.3 19.9 0.2 96 99 A K G > S+ 0 0 73 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.683 102.9 73.9 -69.4 -18.8 45.5 21.7 2.6 97 100 A Q G 3 S+ 0 0 41 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.735 88.6 66.5 -63.3 -18.4 43.3 21.1 5.7 98 101 A W G X S+ 0 0 0 -3,-2.0 3,-1.8 2,-0.1 2,-0.4 0.568 71.2 109.7 -82.1 -9.0 44.6 17.5 5.6 99 102 A N T < S+ 0 0 112 -3,-1.7 3,-0.1 1,-0.3 -5,-0.0 -0.533 88.3 14.7 -69.1 121.9 48.1 18.4 6.4 100 103 A G T 3 S+ 0 0 51 -2,-0.4 2,-0.7 1,-0.3 -1,-0.3 0.394 91.6 124.0 96.7 -5.8 48.8 17.2 9.9 101 104 A I < - 0 0 1 -3,-1.8 -15,-2.6 40,-0.1 -14,-0.3 -0.841 43.6-169.3 -91.5 115.4 45.7 14.9 10.2 102 105 A T B > -M 85 0E 21 -2,-0.7 4,-1.9 -17,-0.3 5,-0.2 -0.455 39.0-104.4-100.7 170.0 47.0 11.4 11.0 103 106 A L H > S+ 0 0 0 -19,-2.3 4,-2.7 -22,-0.3 5,-0.2 0.864 122.2 60.3 -59.5 -34.9 45.4 8.0 11.1 104 107 A L H > S+ 0 0 6 -22,-2.3 4,-1.6 -20,-0.3 6,-0.3 0.922 103.0 50.5 -57.2 -47.5 45.4 8.3 14.9 105 108 A H H >>S+ 0 0 22 -23,-0.3 5,-1.9 1,-0.2 6,-0.7 0.888 111.9 47.6 -59.6 -44.4 43.2 11.4 14.6 106 109 A L H ><5S+ 0 0 0 -4,-1.9 3,-0.9 1,-0.2 -1,-0.2 0.929 111.5 50.3 -58.2 -46.9 40.7 9.6 12.3 107 110 A A H 3<5S+ 0 0 0 -4,-2.7 160,-0.6 1,-0.2 -1,-0.2 0.766 117.8 38.0 -65.7 -26.9 40.6 6.6 14.6 108 111 A T H 3<5S- 0 0 0 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.249 108.4-111.6-116.8 12.4 39.9 8.6 17.7 109 112 A Y T <<5S+ 0 0 4 -3,-0.9 37,-2.4 -4,-0.5 3,-0.2 0.753 85.3 116.0 68.3 24.8 37.5 11.4 16.4 110 113 A T < + 0 0 0 -5,-1.9 32,-3.1 -6,-0.3 33,-0.4 0.150 28.8 110.1-110.5 19.0 40.2 14.1 16.9 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.1 30,-0.2 -5,-0.1 0.673 102.5 -81.3 -70.3 -17.2 40.8 15.2 13.3 112 115 A G S S- 0 0 0 32,-0.4 26,-2.1 -3,-0.2 27,-1.4 0.630 90.4 -35.8 122.3 27.6 39.1 18.6 13.9 113 116 A G - 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