==== 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 14-NOV-01 1KE4 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.A.POWERS,B.K.SHOICHET . 710 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27198.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 505 71.1 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 . 135 19.0 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 4.6 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 . 189 26.6 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 . 3 7 8 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 81 0, 0.0 5,-0.1 0, 0.0 35,-0.0 0.000 360.0 360.0 360.0 117.1 24.2 -20.1 35.1 2 5 A P >> - 0 0 57 0, 0.0 4,-2.3 0, 0.0 3,-0.6 -0.187 360.0-117.6 -47.3 142.0 24.8 -19.6 38.9 3 6 A Q H 3> S+ 0 0 146 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.820 113.7 61.3 -56.4 -29.4 21.5 -18.5 40.4 4 7 A Q H 3> S+ 0 0 102 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.920 106.9 42.9 -64.9 -43.9 23.1 -15.3 41.4 5 8 A I H <> S+ 0 0 0 -3,-0.6 4,-2.4 2,-0.2 5,-0.3 0.944 113.7 52.9 -66.6 -46.5 23.8 -14.3 37.8 6 9 A N H X S+ 0 0 57 -4,-2.3 4,-2.7 1,-0.2 5,-0.3 0.945 112.1 46.3 -51.3 -51.6 20.3 -15.5 36.8 7 10 A D H X S+ 0 0 45 -4,-3.3 4,-2.8 2,-0.2 5,-0.2 0.929 112.8 44.4 -63.8 -48.8 18.8 -13.3 39.5 8 11 A I H X S+ 0 0 34 -4,-2.4 4,-1.3 2,-0.2 5,-0.2 0.927 115.9 49.5 -65.3 -38.4 20.6 -10.0 38.9 9 12 A V H >X S+ 0 0 0 -4,-2.4 4,-2.9 -5,-0.3 3,-0.6 0.978 115.6 41.2 -63.9 -52.0 20.2 -10.3 35.2 10 13 A H H 3X S+ 0 0 61 -4,-2.7 4,-1.9 -5,-0.3 -2,-0.2 0.926 114.0 51.8 -63.9 -38.8 16.5 -11.1 35.3 11 14 A R H 3< S+ 0 0 178 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.736 117.8 39.8 -67.5 -21.6 15.7 -8.5 38.0 12 15 A T H S+ 0 0 63 0, 0.0 4,-3.2 0, 0.0 5,-0.2 0.873 112.0 56.1 -65.6 -37.8 11.9 -4.1 34.2 16 19 A L H X S+ 0 0 18 -4,-1.1 4,-2.7 1,-0.2 6,-0.2 0.936 107.8 48.2 -58.3 -46.3 14.1 -2.5 31.5 17 20 A I H X>S+ 0 0 31 -4,-2.8 5,-1.5 2,-0.2 4,-0.8 0.882 114.0 47.1 -62.3 -38.3 12.2 -4.3 28.7 18 21 A E H <5S+ 0 0 145 -4,-1.6 3,-0.5 -5,-0.2 -2,-0.2 0.936 115.1 44.3 -69.3 -48.7 8.9 -3.2 30.3 19 22 A Q H <5S+ 0 0 82 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.875 121.6 37.6 -67.5 -35.6 9.8 0.4 30.8 20 23 A Q H <5S- 0 0 49 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.480 101.2-127.7 -96.2 -0.9 11.4 0.8 27.4 21 24 A K T <5 - 0 0 65 -4,-0.8 -3,-0.2 -3,-0.5 -4,-0.1 0.899 39.3-178.7 54.7 45.5 8.9 -1.3 25.4 22 25 A I < - 0 0 9 -5,-1.5 -1,-0.2 -6,-0.2 3,-0.1 -0.637 21.0-154.2 -78.2 124.9 11.8 -3.3 23.9 23 26 A P S S- 0 0 27 0, 0.0 19,-2.6 0, 0.0 2,-0.3 0.921 74.3 -0.4 -64.8 -45.5 10.4 -6.0 21.4 24 27 A G E +A 41 0A 2 17,-0.3 309,-1.7 19,-0.1 2,-0.3 -0.992 65.6 179.0-146.8 149.5 13.3 -8.4 21.8 25 28 A M E -AB 40 332A 0 15,-2.2 15,-2.4 -2,-0.3 2,-0.4 -0.996 11.0-164.2-151.8 146.9 16.6 -8.5 23.7 26 29 A A E -AB 39 331A 0 305,-2.7 305,-2.8 -2,-0.3 2,-0.4 -0.996 12.0-172.5-130.0 142.4 19.6 -10.8 24.2 27 30 A V E -AB 38 330A 0 11,-2.6 11,-2.2 -2,-0.4 2,-0.4 -0.987 7.6-168.2-134.9 142.6 22.2 -10.5 27.0 28 31 A A E -AB 37 329A 0 301,-2.1 301,-2.2 -2,-0.4 2,-0.5 -0.997 4.0-164.7-127.1 133.3 25.5 -12.2 27.6 29 32 A V E -AB 36 328A 0 7,-2.2 7,-2.2 -2,-0.4 2,-0.6 -0.986 7.8-154.9-117.1 127.8 27.3 -12.0 30.9 30 33 A I E +AB 35 327A 0 297,-2.6 297,-2.3 -2,-0.5 2,-0.4 -0.935 21.0 178.7-100.3 119.1 31.0 -13.1 30.9 31 34 A Y E > -A 34 0A 46 3,-2.8 3,-2.4 -2,-0.6 295,-0.2 -0.992 68.4 -13.1-130.0 124.4 31.7 -14.2 34.5 32 35 A Q T 3 S- 0 0 144 292,-0.5 -1,-0.2 -2,-0.4 294,-0.2 0.885 130.9 -57.6 51.3 38.5 35.1 -15.5 35.5 33 36 A G T 3 S+ 0 0 27 292,-1.7 -1,-0.3 1,-0.2 293,-0.1 0.298 115.6 108.3 80.8 -9.8 35.7 -15.8 31.8 34 37 A K E < -A 31 0A 38 -3,-2.4 -3,-2.8 198,-0.0 2,-0.3 -0.798 64.5-123.3-103.3 146.2 32.7 -18.1 30.9 35 38 A P E -A 30 0A 41 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.670 19.5-170.0 -92.6 138.7 29.5 -16.9 29.1 36 39 A Y E -A 29 0A 55 -7,-2.2 -7,-2.2 -2,-0.3 2,-0.3 -0.996 15.2-149.4-125.6 129.5 25.9 -17.0 30.2 37 40 A Y E +A 28 0A 58 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.755 16.4 177.6-107.9 148.8 23.1 -16.2 27.8 38 41 A F E -A 27 0A 17 -11,-2.2 -11,-2.6 -2,-0.3 2,-0.3 -0.998 4.6-176.3-144.7 139.7 19.7 -14.8 28.2 39 42 A T E +A 26 0A 55 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.991 2.0 179.9-141.7 151.9 17.0 -13.9 25.7 40 43 A W E -A 25 0A 40 -15,-2.4 -15,-2.2 -2,-0.3 11,-0.1 -0.993 42.3 -16.2-146.2 150.6 13.6 -12.3 25.7 41 44 A G E S-A 24 0A 36 -2,-0.3 10,-2.3 -17,-0.2 2,-0.4 -0.096 87.3 -14.0 66.1-152.1 10.8 -11.4 23.3 42 45 A Y E -I 50 0B 111 -19,-2.6 3,-0.2 8,-0.3 291,-0.2 -0.818 19.3-176.1-111.9 135.9 10.8 -11.1 19.6 43 46 A A E S+ 0 0 7 6,-2.3 155,-2.8 -2,-0.4 2,-0.3 0.758 100.2 17.0 -85.0 -32.1 13.2 -10.9 16.7 44 47 A D E > -I 49 0B 18 5,-1.7 5,-1.7 153,-0.2 -1,-0.3 -0.881 67.6-167.6-146.1 107.1 10.3 -10.4 14.3 45 48 A I T > 5S+ 0 0 84 -2,-0.3 3,-1.1 -3,-0.2 -1,-0.1 0.918 86.8 50.2 -62.8 -48.3 6.9 -9.4 15.8 46 49 A A T 3 5S+ 0 0 88 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.897 118.2 37.5 -59.7 -45.2 4.8 -10.0 12.7 47 50 A K T 3 5S- 0 0 150 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.287 105.9-126.8 -89.9 7.3 6.2 -13.5 12.1 48 51 A K T < 5 + 0 0 158 -3,-1.1 -3,-0.2 -4,-0.3 -2,-0.1 0.771 49.6 161.6 52.1 36.1 6.3 -14.3 15.8 49 52 A Q E < -I 44 0B 96 -5,-1.7 -6,-2.3 1,-0.0 -5,-1.7 -0.746 31.6-135.5 -88.9 126.5 10.0 -15.4 15.6 50 53 A P E -I 42 0B 73 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.415 20.0-103.4 -79.6 156.8 11.6 -15.3 19.1 51 54 A V + 0 0 6 -10,-2.3 2,-0.2 -2,-0.1 -12,-0.1 -0.658 50.8 173.0 -75.0 135.0 15.0 -13.9 19.9 52 55 A T > - 0 0 42 -2,-0.4 3,-1.3 143,-0.1 172,-0.3 -0.755 51.7 -90.6-131.2-179.9 17.4 -16.9 20.3 53 56 A Q T 3 S+ 0 0 70 1,-0.2 172,-0.9 -2,-0.2 171,-0.1 0.606 127.5 53.2 -70.0 -8.9 21.2 -17.2 20.8 54 57 A Q T 3 S+ 0 0 96 169,-0.1 -1,-0.2 170,-0.1 2,-0.2 0.406 79.8 119.3-104.1 -0.3 21.4 -17.3 17.0 55 58 A T < - 0 0 3 -3,-1.3 169,-0.5 141,-0.1 2,-0.4 -0.470 59.4-135.5 -69.3 135.9 19.5 -14.1 16.3 56 59 A L B -j 196 0C 2 139,-3.1 141,-2.4 136,-0.2 2,-0.3 -0.814 22.1-172.2 -94.2 133.2 21.5 -11.4 14.4 57 60 A F E -K 222 0D 1 165,-2.6 165,-1.9 -2,-0.4 2,-0.4 -0.895 31.2-110.4-119.4 148.5 21.2 -7.8 15.7 58 61 A E E -K 221 0D 4 -2,-0.3 163,-0.2 163,-0.2 274,-0.2 -0.712 25.3-158.8 -78.5 132.1 22.6 -4.7 14.1 59 62 A L > - 0 0 1 161,-2.8 3,-1.8 -2,-0.4 257,-0.2 0.666 17.0-171.2 -85.9 -16.1 25.5 -3.5 16.4 60 63 A G G > S- 0 0 0 158,-0.5 3,-2.4 160,-0.5 160,-0.4 -0.345 70.1 -1.3 58.8-138.0 25.4 0.0 15.1 61 64 A S G > S+ 0 0 15 249,-0.5 3,-1.9 1,-0.3 4,-0.3 0.591 116.5 81.0 -63.8 -11.3 28.4 1.9 16.5 62 65 A V G X> S+ 0 0 0 -3,-1.8 3,-1.6 1,-0.3 4,-0.7 0.744 78.7 75.2 -63.6 -17.4 29.7 -1.0 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.4 4,-2.0 1,-0.3 3,-0.6 0.817 78.4 73.0 -60.7 -26.5 31.0 -1.9 15.0 64 67 A K H <> S+ 0 0 0 -3,-1.9 4,-2.4 153,-0.4 -1,-0.3 0.767 87.7 60.7 -60.9 -23.9 33.6 0.8 15.7 65 68 A T H <> S+ 0 0 0 -3,-1.6 4,-2.1 -4,-0.3 -1,-0.2 0.875 104.7 48.5 -70.6 -37.2 35.4 -1.5 18.1 66 69 A F H S+ 0 0 3 -4,-1.9 5,-2.4 2,-0.2 6,-0.9 0.842 110.8 50.3 -66.0 -33.3 47.4 -3.3 10.6 75 78 A I H ><5S+ 0 0 11 -4,-1.9 3,-2.1 4,-0.2 -2,-0.2 0.959 109.9 49.0 -66.9 -51.1 49.6 -1.2 12.8 76 79 A A H 3<5S+ 0 0 17 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.825 108.2 54.9 -57.6 -32.6 51.0 -4.3 14.5 77 80 A R T 3<5S- 0 0 109 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.547 115.6-118.5 -76.8 -8.0 51.6 -5.8 11.0 78 81 A G T < 5S+ 0 0 66 -3,-2.1 -3,-0.2 -4,-0.3 -2,-0.1 0.659 81.8 120.7 78.3 16.2 53.7 -2.6 10.1 79 82 A E S - 0 0 69 -2,-0.3 3,-1.2 4,-0.1 22,-0.3 -0.989 18.2-136.5-134.6 139.2 51.4 4.0 11.6 82 85 A L T 3 S+ 0 0 9 -2,-0.4 22,-2.4 1,-0.2 23,-0.3 0.724 105.6 60.5 -67.4 -21.3 49.0 6.1 13.6 83 86 A S T 3 S+ 0 0 26 571,-0.3 -1,-0.2 20,-0.2 570,-0.2 0.521 83.7 106.2 -82.7 -8.0 51.6 9.0 13.4 84 87 A D S < S- 0 0 8 -3,-1.2 19,-1.7 1,-0.1 20,-0.3 -0.380 79.4-103.5 -71.0 154.7 51.4 9.0 9.6 85 88 A P B > -M 102 0E 56 0, 0.0 3,-1.6 0, 0.0 4,-0.4 -0.439 24.0-123.4 -76.2 151.1 49.7 11.8 7.7 86 89 A T G >> S+ 0 0 0 15,-2.5 3,-1.4 12,-0.3 4,-0.6 0.876 110.9 65.6 -59.5 -35.5 46.2 11.0 6.2 87 90 A T G 34 S+ 0 0 46 14,-0.3 -1,-0.3 11,-0.3 3,-0.2 0.701 82.7 74.5 -62.7 -20.0 47.7 12.0 2.8 88 91 A K G <4 S+ 0 0 118 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.832 108.9 29.9 -62.7 -31.6 50.1 9.1 2.9 89 92 A Y T <4 S+ 0 0 27 -3,-1.4 -1,-0.2 -4,-0.4 -2,-0.2 0.370 131.7 37.8-105.5 -4.6 47.3 6.5 2.1 90 93 A W >< + 0 0 28 -4,-0.6 3,-1.9 -3,-0.2 -1,-0.2 -0.569 62.3 171.2-146.9 75.1 45.2 9.0 0.1 91 94 A P T 3 S+ 0 0 80 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.750 74.0 70.9 -59.0 -25.9 47.4 11.3 -2.0 92 95 A E T 3 S+ 0 0 103 1,-0.2 2,-1.8 2,-0.1 3,-0.2 0.619 73.6 91.0 -68.4 -11.6 44.4 12.8 -3.8 93 96 A L < + 0 0 1 -3,-1.9 -1,-0.2 1,-0.2 -3,-0.1 -0.637 49.3 148.9 -85.6 84.6 43.4 14.6 -0.6 94 97 A T + 0 0 103 -2,-1.8 -1,-0.2 3,-0.0 5,-0.1 0.483 18.8 123.0 -98.9 -7.8 45.4 17.7 -1.5 95 98 A A > - 0 0 19 -3,-0.2 3,-1.9 1,-0.1 4,-0.2 -0.338 67.9-124.7 -58.7 138.3 43.3 20.4 0.3 96 99 A K G > S+ 0 0 72 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.723 102.0 72.6 -59.9 -24.8 45.6 22.3 2.7 97 100 A Q G 3 S+ 0 0 39 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.729 88.2 66.5 -66.0 -16.0 43.4 21.7 5.8 98 101 A W G X S+ 0 0 0 -3,-1.9 3,-2.3 2,-0.1 -12,-0.3 0.631 70.9 110.7 -80.4 -11.5 44.6 18.1 5.8 99 102 A N T < S+ 0 0 120 -3,-1.6 3,-0.1 1,-0.3 -5,-0.0 -0.448 88.7 15.8 -62.3 123.3 48.2 19.0 6.6 100 103 A G T 3 S+ 0 0 49 1,-0.3 2,-0.7 -2,-0.2 -1,-0.3 0.357 92.5 122.3 94.8 -8.7 48.9 17.8 10.1 101 104 A I < - 0 0 1 -3,-2.3 -15,-2.5 4,-0.0 -14,-0.3 -0.815 43.7-171.5 -91.7 119.0 45.8 15.5 10.3 102 105 A T B > -M 85 0E 19 -2,-0.7 4,-1.8 -17,-0.3 3,-0.3 -0.549 40.4-101.7-106.8 169.7 47.1 12.0 11.0 103 106 A L H > S+ 0 0 0 -19,-1.7 4,-2.7 -22,-0.3 5,-0.2 0.862 122.3 60.5 -58.4 -33.5 45.5 8.5 11.1 104 107 A L H > S+ 0 0 7 -22,-2.4 4,-1.5 -20,-0.3 6,-0.3 0.932 102.7 50.6 -59.2 -44.1 45.4 8.9 14.9 105 108 A H H 4>S+ 0 0 22 -3,-0.3 5,-1.9 -23,-0.3 6,-0.6 0.911 112.3 47.2 -59.0 -43.6 43.2 12.0 14.6 106 109 A L H ><5S+ 0 0 0 -4,-1.8 3,-1.1 1,-0.2 -2,-0.2 0.954 111.3 49.9 -63.4 -47.7 40.8 10.1 12.4 107 110 A A H 3<5S+ 0 0 1 -4,-2.7 160,-0.6 1,-0.2 -1,-0.2 0.740 118.4 38.6 -61.4 -25.6 40.6 7.1 14.6 108 111 A T T 3<5S- 0 0 0 -4,-1.5 -1,-0.2 -3,-0.2 -2,-0.2 0.183 108.7-112.2-114.9 11.2 39.9 9.1 17.7 109 112 A Y T < 5S+ 0 0 3 -3,-1.1 37,-2.4 -4,-0.5 3,-0.2 0.729 84.9 115.8 67.8 26.9 37.6 11.9 16.4 110 113 A T < + 0 0 0 -5,-1.9 32,-3.1 -6,-0.3 33,-0.4 0.107 29.1 111.5-113.4 22.1 40.2 14.6 16.9 111 114 A A S S- 0 0 1 -6,-0.6 -1,-0.1 30,-0.2 -5,-0.1 0.692 101.0 -82.3 -71.1 -20.0 40.8 15.7 13.3 112 115 A G S S- 0 0 0 32,-0.4 26,-2.1 -3,-0.2 27,-1.6 0.631 90.3 -33.9 127.7 25.6 39.2 19.1 13.9 113 116 A G + 0 0 15 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.789 67.2 177.2 105.6 31.5 35.4 18.7 13.6 114 117 A L - 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