==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-MAR-12 4E3O . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR O.EIDAM,B.K.SHOICHET . 716 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26930.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 515 71.9 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 18.7 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 . 89 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 197 27.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 2.9 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 1 2 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 9 6 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 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 0 102 0, 0.0 5,-0.1 0, 0.0 35,-0.0 0.000 360.0 360.0 360.0 147.0 22.6 -21.1 35.2 2 5 A P >> - 0 0 54 0, 0.0 4,-2.1 0, 0.0 3,-0.5 -0.113 360.0-131.9 -52.1 135.2 23.6 -19.7 38.6 3 6 A Q H 3> S+ 0 0 143 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.835 103.4 60.9 -61.4 -32.6 20.6 -18.3 40.3 4 7 A Q H 3> S+ 0 0 105 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.920 108.1 43.7 -58.9 -45.2 22.3 -15.0 41.2 5 8 A I H <> S+ 0 0 1 -3,-0.5 4,-2.7 2,-0.2 5,-0.3 0.944 113.9 50.4 -65.6 -46.3 22.8 -14.3 37.5 6 9 A N H X S+ 0 0 58 -4,-2.1 4,-2.8 1,-0.2 5,-0.3 0.944 114.8 44.4 -55.7 -49.8 19.3 -15.4 36.6 7 10 A D H X S+ 0 0 40 -4,-3.1 4,-2.6 1,-0.2 5,-0.2 0.945 114.6 45.6 -65.9 -48.7 17.8 -13.2 39.3 8 11 A I H X S+ 0 0 26 -4,-2.8 4,-1.0 -5,-0.2 5,-0.2 0.919 116.8 46.1 -64.0 -40.6 19.8 -10.1 38.6 9 12 A V H >X S+ 0 0 0 -4,-2.7 4,-3.0 -5,-0.3 3,-0.7 0.977 116.4 42.4 -64.9 -52.0 19.3 -10.3 34.9 10 13 A H H 3X S+ 0 0 61 -4,-2.8 4,-1.9 -5,-0.3 -2,-0.2 0.906 112.8 52.7 -64.2 -38.9 15.6 -11.0 35.0 11 14 A R H 3< S+ 0 0 183 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.734 118.5 37.7 -68.7 -20.3 14.9 -8.4 37.7 12 15 A T H S+ 0 0 69 0, 0.0 4,-3.1 0, 0.0 -1,-0.2 0.854 112.8 56.4 -67.0 -31.8 11.1 -4.0 33.9 16 19 A L H X S+ 0 0 17 -4,-1.1 4,-2.4 2,-0.2 -2,-0.2 0.944 107.7 47.5 -60.7 -49.5 13.4 -2.4 31.2 17 20 A I H X>S+ 0 0 30 -4,-3.0 5,-1.6 2,-0.2 4,-1.0 0.898 114.6 47.0 -58.6 -41.8 11.5 -4.2 28.4 18 21 A E H <5S+ 0 0 102 -4,-1.9 3,-0.5 -5,-0.2 -2,-0.2 0.954 114.6 45.5 -66.5 -49.8 8.2 -3.1 29.9 19 22 A Q H <5S+ 0 0 79 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.841 121.4 37.2 -61.9 -37.7 9.2 0.6 30.4 20 23 A Q H <5S- 0 0 47 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.511 101.1-128.5 -98.1 -4.0 10.7 1.0 27.0 21 24 A K T <5 - 0 0 66 -4,-1.0 -3,-0.2 -3,-0.5 -4,-0.1 0.923 38.9-179.2 55.8 48.4 8.3 -1.2 25.1 22 25 A I < - 0 0 9 -5,-1.6 -1,-0.2 -6,-0.2 3,-0.1 -0.685 20.8-154.7 -82.4 125.1 11.1 -3.2 23.5 23 26 A P S S+ 0 0 28 0, 0.0 19,-2.7 0, 0.0 2,-0.3 0.877 73.7 3.9 -68.2 -37.7 9.7 -5.9 21.1 24 27 A G E +A 41 0A 1 17,-0.3 314,-1.6 19,-0.1 2,-0.3 -0.997 65.7 177.3-152.4 142.2 12.6 -8.3 21.4 25 28 A M E -AB 40 337A 0 15,-2.3 15,-2.3 -2,-0.3 2,-0.4 -0.998 12.2-166.0-151.0 145.1 15.8 -8.5 23.4 26 29 A A E -AB 39 336A 0 310,-2.6 310,-3.1 -2,-0.3 2,-0.4 -0.999 11.8-173.2-127.8 140.9 18.8 -10.7 23.9 27 30 A V E -AB 38 335A 0 11,-2.9 11,-2.4 -2,-0.4 2,-0.4 -0.985 6.6-168.7-131.3 141.0 21.3 -10.4 26.8 28 31 A A E -AB 37 334A 0 306,-2.2 306,-2.2 -2,-0.4 2,-0.5 -0.996 5.2-162.4-123.6 134.3 24.6 -12.2 27.5 29 32 A V E -AB 36 333A 0 7,-2.5 7,-2.4 -2,-0.4 2,-0.7 -0.979 7.4-153.2-111.1 129.9 26.4 -12.0 30.7 30 33 A I E +AB 35 332A 0 302,-2.7 302,-2.2 -2,-0.5 2,-0.5 -0.926 20.8 178.4 -98.7 114.6 30.1 -13.1 30.8 31 34 A Y E > -A 34 0A 52 3,-2.7 3,-2.3 -2,-0.7 300,-0.2 -0.987 69.8 -14.8-124.2 125.1 30.8 -14.2 34.4 32 35 A Q T 3 S- 0 0 131 297,-0.5 -1,-0.2 -2,-0.5 299,-0.2 0.897 130.0 -56.0 45.6 43.6 34.2 -15.5 35.2 33 36 A G T 3 S+ 0 0 30 297,-1.8 -1,-0.3 1,-0.2 298,-0.1 0.271 116.6 107.8 81.3 -13.8 34.8 -15.8 31.5 34 37 A K E < -A 31 0A 38 -3,-2.3 -3,-2.7 296,-0.2 2,-0.3 -0.769 64.4-125.2-102.1 143.3 31.8 -18.0 30.7 35 38 A P E -A 30 0A 41 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.687 19.0-170.8 -92.8 145.0 28.6 -16.8 28.9 36 39 A Y E -A 29 0A 60 -7,-2.4 -7,-2.5 -2,-0.3 2,-0.3 -0.997 15.8-148.4-129.5 132.9 25.0 -17.0 30.0 37 40 A Y E +A 28 0A 59 -2,-0.4 2,-0.4 -9,-0.2 -9,-0.2 -0.800 16.2 179.9-115.2 147.7 22.2 -16.1 27.7 38 41 A F E -A 27 0A 15 -11,-2.4 -11,-2.9 -2,-0.3 2,-0.3 -0.998 6.3-173.8-142.7 133.1 18.7 -14.6 28.1 39 42 A T E +A 26 0A 58 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.968 3.5 179.3-132.2 154.3 16.1 -13.8 25.5 40 43 A W E -A 25 0A 40 -15,-2.3 -15,-2.3 -2,-0.3 11,-0.0 -0.997 42.8 -19.0-144.2 145.0 12.7 -12.1 25.4 41 44 A G E S-A 24 0A 36 -2,-0.3 10,-2.3 -17,-0.2 2,-0.4 -0.194 86.2 -15.9 73.0-149.1 10.0 -11.3 22.9 42 45 A Y E -I 50 0B 107 -19,-2.7 3,-0.2 8,-0.3 296,-0.1 -0.872 18.1-174.0-123.5 130.2 10.0 -11.0 19.2 43 46 A A E S+ 0 0 7 6,-2.4 155,-2.7 -2,-0.4 2,-0.3 0.773 101.2 17.3 -75.9 -35.7 12.5 -10.8 16.3 44 47 A D E > -I 49 0B 18 5,-1.7 5,-1.9 153,-0.2 4,-0.5 -0.899 68.3-168.3-142.5 107.5 9.6 -10.3 13.9 45 48 A I T > 5S+ 0 0 87 -2,-0.3 3,-1.1 -3,-0.2 -1,-0.1 0.931 87.4 50.2 -64.6 -46.9 6.2 -9.3 15.4 46 49 A A T 3 5S+ 0 0 87 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.873 117.5 38.8 -61.2 -40.6 4.1 -9.9 12.3 47 50 A K T 3 5S- 0 0 149 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.360 106.8-125.8 -92.7 3.6 5.5 -13.4 11.7 48 51 A K T < 5 + 0 0 160 -3,-1.1 -3,-0.2 -4,-0.5 -2,-0.1 0.787 50.5 161.4 57.4 35.6 5.6 -14.2 15.4 49 52 A Q E < -I 44 0B 99 -5,-1.9 -6,-2.4 1,-0.0 -5,-1.7 -0.762 30.8-138.2 -90.5 123.0 9.3 -15.2 15.4 50 53 A P E -I 42 0B 70 0, 0.0 2,-0.3 0, 0.0 -8,-0.3 -0.334 21.9-101.1 -74.4 156.7 10.8 -15.2 18.8 51 54 A V + 0 0 5 -10,-2.3 2,-0.2 -26,-0.1 -12,-0.1 -0.639 50.8 175.0 -70.0 132.5 14.2 -13.8 19.7 52 55 A T > - 0 0 45 -2,-0.3 3,-1.2 143,-0.1 172,-0.3 -0.770 50.3 -93.1-128.6 178.0 16.7 -16.7 20.0 53 56 A Q T 3 S+ 0 0 63 -2,-0.2 172,-1.0 1,-0.2 171,-0.2 0.624 126.7 52.9 -68.6 -10.2 20.4 -17.1 20.6 54 57 A Q T 3 S+ 0 0 92 169,-0.1 -1,-0.2 170,-0.1 2,-0.2 0.410 79.8 120.1-103.1 0.0 20.7 -17.2 16.8 55 58 A T < - 0 0 4 -3,-1.2 169,-0.5 141,-0.1 2,-0.4 -0.449 59.1-135.3 -68.4 131.7 18.8 -14.0 16.0 56 59 A L B -j 196 0C 2 139,-2.7 141,-2.2 136,-0.2 2,-0.3 -0.769 23.1-173.1 -85.4 134.7 20.8 -11.3 14.2 57 60 A F E -K 222 0D 1 165,-2.6 165,-2.0 -2,-0.4 2,-0.5 -0.910 31.5-108.4-121.4 151.2 20.5 -7.7 15.5 58 61 A E E -K 221 0D 4 -2,-0.3 163,-0.2 163,-0.2 279,-0.2 -0.684 25.6-161.9 -75.2 125.2 21.9 -4.5 14.0 59 62 A L > - 0 0 0 161,-2.8 3,-1.9 -2,-0.5 262,-0.2 0.656 16.0-171.9 -79.4 -17.2 24.8 -3.4 16.2 60 63 A G G > S- 0 0 0 160,-0.5 3,-2.6 158,-0.5 160,-0.5 -0.327 70.7 -1.1 53.4-136.3 24.9 0.1 15.0 61 64 A S G > S+ 0 0 13 254,-0.4 3,-1.6 1,-0.3 4,-0.3 0.559 114.8 82.5 -68.6 -5.7 27.9 1.9 16.4 62 65 A V G X> S+ 0 0 0 -3,-1.9 3,-1.7 1,-0.3 4,-0.7 0.792 79.8 74.4 -61.0 -20.8 29.1 -1.1 18.4 63 66 A S H X> S+ 0 0 0 -3,-2.6 4,-2.2 1,-0.3 3,-0.6 0.800 78.7 72.5 -56.9 -29.5 30.5 -1.8 14.9 64 67 A K H <> S+ 0 0 0 -3,-1.6 4,-2.4 153,-0.4 -1,-0.3 0.776 89.0 59.4 -59.0 -27.0 33.0 0.9 15.7 65 68 A T H <> S+ 0 0 0 -3,-1.7 4,-2.1 -4,-0.3 -1,-0.2 0.886 105.5 47.4 -69.4 -35.5 34.7 -1.5 18.1 66 69 A F H S+ 0 0 3 -4,-1.7 5,-2.4 2,-0.2 6,-1.0 0.846 109.3 50.4 -69.9 -33.6 46.6 -3.4 10.6 75 78 A I H ><5S+ 0 0 11 -4,-1.9 3,-1.6 3,-0.2 -2,-0.2 0.948 110.5 49.5 -64.7 -47.7 49.0 -1.4 12.9 76 79 A A H 3<5S+ 0 0 20 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.820 108.2 53.7 -60.7 -33.8 50.2 -4.7 14.4 77 80 A R T 3<5S- 0 0 107 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.580 114.6-119.8 -73.5 -11.4 50.8 -6.0 10.8 78 81 A G T < 5S+ 0 0 63 -3,-1.6 -3,-0.2 -4,-0.4 -2,-0.1 0.643 81.1 120.6 76.1 17.5 52.9 -2.9 10.1 79 82 A E S - 0 0 64 -2,-0.3 3,-1.9 4,-0.1 22,-0.3 -0.993 19.6-135.2-126.9 140.2 50.7 3.8 11.6 82 85 A L T 3 S+ 0 0 9 -2,-0.4 22,-2.4 1,-0.3 23,-0.3 0.752 108.2 59.7 -64.2 -22.6 48.4 6.0 13.6 83 86 A S T 3 S+ 0 0 24 576,-0.3 -1,-0.3 20,-0.2 575,-0.1 0.574 82.0 110.2 -78.4 -8.8 50.9 8.7 13.3 84 87 A D S < S- 0 0 13 -3,-1.9 19,-2.1 1,-0.1 20,-0.2 -0.487 77.9-108.4 -73.0 132.3 50.7 8.6 9.4 85 88 A P B >> -M 102 0E 56 0, 0.0 3,-1.5 0, 0.0 4,-0.5 -0.227 23.1-121.3 -52.5 144.0 49.0 11.6 7.7 86 89 A T H >> S+ 0 0 0 15,-2.6 3,-1.5 12,-0.3 4,-0.7 0.883 111.9 63.9 -53.8 -38.0 45.6 10.8 6.3 87 90 A T H 34 S+ 0 0 43 14,-0.3 -1,-0.3 1,-0.3 6,-0.1 0.687 84.2 73.2 -67.2 -19.3 47.0 11.9 2.9 88 91 A K H <4 S+ 0 0 119 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.875 110.1 31.1 -58.6 -35.9 49.5 9.0 2.9 89 92 A Y H << S+ 0 0 21 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.502 129.8 38.2-101.4 -6.5 46.6 6.6 2.2 90 93 A W >< + 0 0 31 -4,-0.7 3,-2.1 3,-0.1 -1,-0.2 -0.624 63.5 172.9-143.6 75.4 44.5 9.1 0.2 91 94 A P T 3 S+ 0 0 83 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.733 75.4 67.9 -60.4 -25.8 46.8 11.1 -1.9 92 95 A E T 3 S+ 0 0 104 1,-0.2 2,-2.1 -3,-0.1 3,-0.2 0.620 75.6 92.2 -68.8 -13.6 43.9 12.8 -3.8 93 96 A L < + 0 0 1 -3,-2.1 -1,-0.2 1,-0.2 -3,-0.1 -0.490 49.2 148.0 -79.3 73.1 43.1 14.5 -0.4 94 97 A T + 0 0 105 -2,-2.1 -1,-0.2 3,-0.0 5,-0.1 0.554 19.2 121.3 -91.4 -10.7 45.1 17.5 -1.4 95 98 A A > - 0 0 21 -3,-0.2 3,-1.9 1,-0.1 4,-0.3 -0.275 68.3-124.2 -60.5 141.5 43.2 20.3 0.4 96 99 A K G > S+ 0 0 73 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.711 102.5 71.9 -67.2 -20.7 45.4 22.2 2.9 97 100 A Q G 3 S+ 0 0 39 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.713 89.3 65.7 -67.6 -16.6 43.2 21.6 6.0 98 101 A W G X S+ 0 0 2 -3,-1.9 3,-2.3 2,-0.1 2,-0.4 0.660 72.2 110.1 -79.5 -16.2 44.3 18.0 5.9 99 102 A N T < S+ 0 0 118 -3,-1.5 3,-0.1 1,-0.3 -5,-0.0 -0.451 89.3 14.8 -58.2 116.5 47.9 18.9 6.7 100 103 A G T 3 S+ 0 0 51 -2,-0.4 2,-0.7 1,-0.3 -1,-0.3 0.367 92.4 122.5 100.1 -6.0 48.4 17.6 10.2 101 104 A I < - 0 0 0 -3,-2.3 -15,-2.6 40,-0.0 -14,-0.3 -0.840 43.7-171.6 -92.7 113.8 45.4 15.3 10.3 102 105 A T B > -M 85 0E 22 -2,-0.7 4,-1.8 -17,-0.3 3,-0.2 -0.481 40.7-101.9-101.8 169.7 46.6 11.8 11.1 103 106 A L H > S+ 0 0 0 -19,-2.1 4,-2.8 -22,-0.3 5,-0.2 0.862 122.2 61.0 -57.7 -34.0 44.9 8.4 11.2 104 107 A L H > S+ 0 0 6 -22,-2.4 4,-1.7 1,-0.2 6,-0.3 0.937 102.7 50.0 -58.9 -45.2 44.9 8.7 15.0 105 108 A H H >>S+ 0 0 22 -23,-0.3 5,-1.9 1,-0.2 6,-0.7 0.912 112.3 47.4 -60.1 -43.8 42.7 11.9 14.7 106 109 A L H ><5S+ 0 0 0 -4,-1.8 3,-0.9 1,-0.2 -1,-0.2 0.941 111.6 49.8 -62.6 -46.0 40.3 10.1 12.4 107 110 A A H 3<5S+ 0 0 0 -4,-2.8 160,-0.6 1,-0.2 -1,-0.2 0.778 118.6 38.1 -62.4 -28.0 40.1 7.0 14.6 108 111 A T H 3<5S- 0 0 0 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.188 108.7-111.6-115.1 11.8 39.4 9.0 17.7 109 112 A Y T <<5S+ 0 0 3 -3,-0.9 37,-2.4 -4,-0.5 4,-0.3 0.721 85.1 115.5 69.1 25.5 37.1 11.8 16.4 110 113 A T < + 0 0 0 -5,-1.9 32,-3.0 -6,-0.3 33,-0.4 0.138 28.6 110.6-113.9 20.0 39.7 14.5 17.0 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.2 30,-0.2 -5,-0.1 0.708 101.4 -83.5 -69.9 -18.5 40.4 15.7 13.4 112 115 A G S S- 0 0 0 32,-0.4 26,-1.8 -3,-0.2 27,-1.4 0.672 90.2 -32.5 121.1 31.7 38.7 19.0 14.1 113 116 A G + 0 0 14 31,-0.3 23,-0.1 -4,-0.3 3,-0.1 0.762 66.0 176.1 101.0 30.2 35.0 18.6 13.7 114 117 A L - 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