==== 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 4E3L . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR O.EIDAM,B.K.SHOICHET . 716 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27131.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 510 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 35 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 90 12.6 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 3 3 1 1 3 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 . 2 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 2 4 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 . 6 2 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 0 105 0, 0.0 5,-0.1 0, 0.0 35,-0.0 0.000 360.0 360.0 360.0 76.9 22.9 -20.8 35.0 2 5 A P >> - 0 0 54 0, 0.0 4,-2.3 0, 0.0 3,-0.6 -0.210 360.0-122.9 -52.3 137.1 23.8 -19.9 38.6 3 6 A Q H 3> S+ 0 0 144 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.828 108.7 59.5 -57.6 -33.5 20.7 -18.5 40.4 4 7 A Q H 3> S+ 0 0 99 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.918 109.1 43.2 -62.0 -43.4 22.5 -15.2 41.3 5 8 A I H <> S+ 0 0 2 -3,-0.6 4,-2.5 2,-0.2 5,-0.3 0.951 114.2 50.8 -67.5 -46.3 23.0 -14.5 37.6 6 9 A N H X S+ 0 0 57 -4,-2.3 4,-2.8 1,-0.2 5,-0.3 0.941 113.8 45.6 -52.6 -49.7 19.5 -15.6 36.6 7 10 A D H X S+ 0 0 40 -4,-3.0 4,-2.6 1,-0.2 5,-0.2 0.926 113.7 44.9 -68.8 -45.7 18.0 -13.4 39.3 8 11 A I H X S+ 0 0 25 -4,-2.5 4,-1.0 -5,-0.2 5,-0.2 0.907 116.0 47.6 -69.0 -35.4 19.9 -10.2 38.8 9 12 A V H >X S+ 0 0 0 -4,-2.5 4,-2.9 -5,-0.2 3,-0.6 0.973 116.4 42.2 -66.0 -49.7 19.5 -10.4 35.0 10 13 A H H 3X S+ 0 0 63 -4,-2.8 4,-1.9 -5,-0.3 -2,-0.2 0.911 112.4 53.5 -66.9 -37.4 15.8 -11.1 35.1 11 14 A R H 3< S+ 0 0 177 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.758 118.1 37.1 -68.5 -19.8 15.0 -8.6 37.8 12 15 A T H S+ 0 0 69 0, 0.0 4,-3.0 0, 0.0 -1,-0.2 0.863 111.7 56.7 -64.7 -33.4 11.2 -4.2 34.0 16 19 A L H X S+ 0 0 17 -4,-1.2 4,-2.5 2,-0.2 -2,-0.2 0.929 107.9 48.4 -60.4 -45.6 13.4 -2.6 31.4 17 20 A I H X>S+ 0 0 31 -4,-2.8 5,-1.5 2,-0.2 4,-0.8 0.898 114.1 46.0 -61.6 -40.7 11.5 -4.4 28.6 18 21 A E H ><5S+ 0 0 96 -4,-1.9 3,-0.5 -5,-0.2 -2,-0.2 0.943 114.7 46.3 -68.4 -46.8 8.2 -3.4 30.1 19 22 A Q H 3<5S+ 0 0 75 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.872 121.2 36.9 -64.9 -38.2 9.1 0.3 30.6 20 23 A Q H 3<5S- 0 0 48 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.471 101.1-128.3 -95.9 -2.2 10.7 0.7 27.2 21 24 A K T <<5 - 0 0 86 -4,-0.8 -3,-0.2 -3,-0.5 -4,-0.1 0.914 39.3-179.1 53.1 48.4 8.2 -1.4 25.2 22 25 A I < - 0 0 9 -5,-1.5 -1,-0.2 -6,-0.2 3,-0.1 -0.665 21.1-153.7 -81.4 125.8 11.0 -3.4 23.7 23 26 A P S S+ 0 0 28 0, 0.0 19,-2.9 0, 0.0 2,-0.3 0.880 73.5 1.4 -69.9 -35.4 9.7 -6.1 21.3 24 27 A G E +A 41 0A 2 17,-0.3 315,-1.6 19,-0.1 2,-0.3 -0.998 65.4 179.4-154.2 145.7 12.6 -8.5 21.6 25 28 A M E -AB 40 338A 0 15,-2.4 15,-2.5 -2,-0.3 2,-0.4 -0.999 12.1-165.1-150.9 144.5 15.9 -8.6 23.5 26 29 A A E -AB 39 337A 0 311,-2.6 311,-3.1 -2,-0.3 2,-0.4 -0.996 12.7-172.4-127.6 142.9 18.9 -10.9 24.0 27 30 A V E -AB 38 336A 0 11,-2.8 11,-2.4 -2,-0.4 2,-0.4 -0.986 6.6-168.1-132.6 139.3 21.4 -10.5 26.8 28 31 A A E -AB 37 335A 0 307,-2.3 307,-2.2 -2,-0.4 2,-0.5 -0.996 4.4-163.3-121.5 133.0 24.7 -12.3 27.5 29 32 A V E -AB 36 334A 0 7,-2.7 7,-2.3 -2,-0.4 2,-0.6 -0.973 7.0-154.7-109.2 132.2 26.5 -12.1 30.8 30 33 A I E +AB 35 333A 0 303,-2.8 303,-2.2 -2,-0.5 2,-0.5 -0.929 20.5 177.5-101.5 117.4 30.1 -13.1 30.8 31 34 A Y E > -A 34 0A 49 3,-2.6 3,-2.2 -2,-0.6 301,-0.2 -0.987 69.6 -14.6-128.9 122.4 30.9 -14.2 34.4 32 35 A Q T 3 S- 0 0 129 298,-0.5 -1,-0.2 -2,-0.5 300,-0.2 0.872 130.4 -56.3 49.4 38.8 34.4 -15.5 35.3 33 36 A G T 3 S+ 0 0 31 298,-1.8 -1,-0.3 1,-0.2 299,-0.1 0.228 116.2 106.6 85.0 -15.9 34.9 -15.8 31.6 34 37 A K E < -A 31 0A 38 -3,-2.2 -3,-2.6 297,-0.1 2,-0.3 -0.755 64.9-123.9-101.2 145.0 31.9 -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 -0.657 18.9-169.6 -93.1 147.5 28.8 -16.8 28.9 36 39 A Y E -A 29 0A 57 -7,-2.3 -7,-2.7 -2,-0.3 2,-0.3 -0.999 15.4-150.5-130.4 131.6 25.2 -17.0 30.1 37 40 A Y E +A 28 0A 59 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.802 15.9 178.7-113.8 146.5 22.4 -16.2 27.7 38 41 A F E -A 27 0A 17 -11,-2.4 -11,-2.8 -2,-0.3 2,-0.3 -0.996 6.2-173.5-141.4 141.1 18.9 -14.8 28.1 39 42 A T E +A 26 0A 56 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.980 3.5 179.7-138.5 152.5 16.2 -14.0 25.6 40 43 A W E -A 25 0A 42 -15,-2.5 -15,-2.4 -2,-0.3 11,-0.1 -0.995 42.7 -16.0-144.1 148.9 12.8 -12.4 25.5 41 44 A G E S-A 24 0A 35 -2,-0.3 10,-2.3 -17,-0.2 2,-0.4 -0.147 86.7 -17.7 70.1-149.8 10.1 -11.5 23.0 42 45 A Y E -I 50 0B 106 -19,-2.9 3,-0.2 8,-0.3 297,-0.2 -0.868 18.3-174.0-120.5 132.4 10.0 -11.2 19.3 43 46 A A E S+ 0 0 7 6,-2.4 155,-2.5 -2,-0.4 2,-0.4 0.765 101.0 18.7 -79.9 -32.4 12.5 -10.9 16.5 44 47 A D E > -I 49 0B 19 5,-1.7 5,-1.9 153,-0.2 4,-0.4 -0.911 67.8-169.1-143.5 107.2 9.6 -10.5 14.1 45 48 A I T > 5S+ 0 0 86 -2,-0.4 3,-1.0 -3,-0.2 -1,-0.1 0.942 87.2 49.5 -62.6 -49.0 6.2 -9.5 15.6 46 49 A A T 3 5S+ 0 0 90 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.858 118.2 38.5 -62.7 -38.6 4.1 -10.2 12.4 47 50 A K T 3 5S- 0 0 148 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.348 106.9-125.5 -95.7 4.5 5.5 -13.6 11.8 48 51 A K T < 5 + 0 0 162 -3,-1.0 -3,-0.2 -4,-0.4 -2,-0.1 0.786 50.5 161.8 58.3 35.3 5.6 -14.5 15.5 49 52 A Q E < -I 44 0B 97 -5,-1.9 -6,-2.4 1,-0.0 -5,-1.7 -0.743 30.2-137.8 -90.3 124.0 9.3 -15.4 15.5 50 53 A P E -I 42 0B 71 0, 0.0 2,-0.3 0, 0.0 -8,-0.3 -0.389 20.9-102.1 -76.5 157.4 10.9 -15.4 18.9 51 54 A V + 0 0 6 -10,-2.3 2,-0.2 -26,-0.1 -12,-0.1 -0.620 50.4 173.5 -69.7 132.4 14.3 -14.0 19.8 52 55 A T > - 0 0 46 -2,-0.3 3,-1.3 143,-0.1 172,-0.3 -0.778 51.5 -92.3-129.5 179.5 16.8 -16.9 20.1 53 56 A Q T 3 S+ 0 0 67 -2,-0.2 172,-1.1 1,-0.2 171,-0.2 0.608 127.2 53.1 -69.8 -10.4 20.5 -17.2 20.7 54 57 A Q T 3 S+ 0 0 95 169,-0.1 -1,-0.2 170,-0.1 2,-0.1 0.386 79.6 119.6-102.0 -1.5 20.8 -17.3 16.8 55 58 A T < - 0 0 4 -3,-1.3 2,-0.5 141,-0.1 169,-0.5 -0.440 59.5-134.9 -69.2 132.8 18.8 -14.1 16.1 56 59 A L B -j 196 0C 2 139,-2.9 141,-2.2 136,-0.2 2,-0.4 -0.803 22.8-171.9 -88.0 131.9 20.8 -11.4 14.3 57 60 A F E -K 222 0D 1 165,-2.8 165,-2.0 -2,-0.5 2,-0.5 -0.910 30.8-109.9-115.8 149.2 20.5 -7.8 15.6 58 61 A E E -K 221 0D 4 -2,-0.4 163,-0.2 163,-0.2 280,-0.2 -0.657 25.4-161.4 -72.4 124.0 21.8 -4.6 14.0 59 62 A L > - 0 0 0 161,-2.8 3,-2.0 -2,-0.5 263,-0.2 0.624 15.8-171.4 -79.4 -16.2 24.7 -3.5 16.3 60 63 A G G > S- 0 0 0 160,-0.5 3,-2.6 158,-0.5 160,-0.5 -0.298 71.2 -1.9 53.5-138.6 24.7 0.1 15.0 61 64 A S G > S+ 0 0 13 255,-0.3 3,-1.8 1,-0.3 4,-0.3 0.535 115.2 82.7 -66.3 -7.9 27.7 1.9 16.4 62 65 A V G X> S+ 0 0 0 -3,-2.0 3,-1.9 1,-0.3 4,-0.7 0.811 79.6 74.4 -59.0 -22.9 28.9 -1.0 18.4 63 66 A S H X> S+ 0 0 0 -3,-2.6 4,-2.3 1,-0.3 3,-0.6 0.783 78.4 72.7 -52.8 -31.6 30.3 -1.8 14.9 64 67 A K H <> S+ 0 0 0 -3,-1.8 4,-2.4 153,-0.4 -1,-0.3 0.756 89.0 59.4 -60.3 -27.0 32.9 0.9 15.6 65 68 A T H <> S+ 0 0 0 -3,-1.9 4,-2.1 -4,-0.3 -1,-0.3 0.887 106.2 46.7 -68.4 -36.7 34.6 -1.5 18.1 66 69 A F H S+ 0 0 2 -4,-1.9 5,-2.2 2,-0.2 6,-0.9 0.872 110.2 48.9 -65.2 -36.6 46.5 -3.2 10.5 75 78 A I H ><5S+ 0 0 11 -4,-2.1 3,-1.8 1,-0.2 -2,-0.2 0.949 110.4 50.6 -64.8 -48.2 48.8 -1.1 12.8 76 79 A A H 3<5S+ 0 0 20 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.843 107.2 54.9 -58.5 -34.2 50.1 -4.3 14.3 77 80 A R T 3<5S- 0 0 109 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.590 115.0-118.7 -73.5 -11.6 50.7 -5.7 10.8 78 81 A G T < 5S+ 0 0 61 -3,-1.8 -3,-0.2 -4,-0.4 -2,-0.1 0.625 81.9 120.6 78.2 14.7 52.8 -2.6 10.0 79 82 A E S - 0 0 68 -2,-0.3 3,-1.8 4,-0.1 22,-0.3 -0.991 20.5-133.3-131.2 142.6 50.5 4.0 11.6 82 85 A L T 3 S+ 0 0 8 -2,-0.4 22,-2.3 1,-0.3 23,-0.3 0.729 108.1 61.8 -68.6 -18.0 48.1 6.2 13.5 83 86 A S T 3 S+ 0 0 26 577,-0.3 -1,-0.3 20,-0.2 576,-0.1 0.515 82.1 109.4 -80.1 -5.3 50.7 9.0 13.2 84 87 A D S < S- 0 0 4 -3,-1.8 19,-2.3 1,-0.1 20,-0.3 -0.462 78.6-107.7 -71.5 143.9 50.4 8.8 9.4 85 88 A P B >> -M 102 0E 60 0, 0.0 3,-1.5 0, 0.0 4,-0.5 -0.406 23.6-122.2 -62.4 141.3 48.8 11.8 7.6 86 89 A T H >> S+ 0 0 0 15,-2.6 3,-1.6 12,-0.3 4,-1.0 0.892 111.2 64.7 -49.4 -39.6 45.4 11.0 6.2 87 90 A T H 34 S+ 0 0 46 14,-0.3 -1,-0.2 1,-0.3 6,-0.1 0.694 83.9 73.1 -66.4 -17.3 46.7 12.0 2.7 88 91 A K H <4 S+ 0 0 119 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.879 110.3 31.0 -60.0 -34.0 49.2 9.1 2.7 89 92 A Y H << S+ 0 0 34 -3,-1.6 -2,-0.2 -4,-0.5 -1,-0.2 0.558 130.3 37.2-102.6 -9.5 46.3 6.8 2.1 90 93 A W >< + 0 0 39 -4,-1.0 3,-2.2 3,-0.1 -1,-0.2 -0.660 63.9 174.0-140.3 74.8 44.1 9.2 0.1 91 94 A P T 3 S+ 0 0 81 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.763 75.1 69.3 -56.2 -26.1 46.5 11.3 -2.0 92 95 A E T 3 S+ 0 0 105 1,-0.2 2,-2.1 -3,-0.1 3,-0.2 0.630 74.5 91.7 -68.3 -15.1 43.5 12.9 -3.8 93 96 A L < + 0 0 1 -3,-2.2 -1,-0.2 1,-0.2 -3,-0.1 -0.487 49.0 147.2 -77.2 71.4 42.8 14.6 -0.5 94 97 A T + 0 0 106 -2,-2.1 -1,-0.2 3,-0.0 5,-0.1 0.534 20.5 120.8 -90.1 -8.5 44.8 17.7 -1.5 95 98 A A > - 0 0 22 -3,-0.2 3,-2.0 1,-0.1 4,-0.2 -0.326 68.8-123.4 -66.5 144.3 42.9 20.4 0.3 96 99 A K G > S+ 0 0 72 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.693 102.4 70.8 -66.5 -21.8 45.0 22.4 2.8 97 100 A Q G 3 S+ 0 0 39 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.710 90.0 66.3 -67.5 -15.5 42.9 21.8 5.9 98 101 A W G X S+ 0 0 2 -3,-2.0 3,-2.3 2,-0.1 -12,-0.3 0.655 71.7 109.1 -81.7 -14.6 44.0 18.2 5.8 99 102 A N T < S+ 0 0 120 -3,-1.5 3,-0.1 1,-0.3 -5,-0.0 -0.469 89.7 16.3 -60.1 121.2 47.6 19.1 6.6 100 103 A G T 3 S+ 0 0 51 -2,-0.3 2,-0.7 1,-0.2 -1,-0.3 0.321 92.9 121.8 95.7 -8.2 48.1 17.9 10.1 101 104 A I < - 0 0 1 -3,-2.3 -15,-2.6 4,-0.1 -14,-0.3 -0.819 43.8-172.7 -93.2 112.7 45.0 15.5 10.2 102 105 A T B > -M 85 0E 22 -2,-0.7 4,-2.0 -17,-0.3 5,-0.2 -0.465 41.6-101.9 -99.9 167.2 46.3 12.0 11.0 103 106 A L H > S+ 0 0 0 -19,-2.3 4,-2.8 -22,-0.3 -20,-0.2 0.859 122.1 61.7 -54.3 -34.4 44.7 8.6 11.1 104 107 A L H > S+ 0 0 5 -22,-2.3 4,-1.5 -20,-0.3 6,-0.3 0.940 103.1 48.7 -55.3 -50.6 44.7 9.0 14.9 105 108 A H H >>S+ 0 0 21 -23,-0.3 5,-2.0 1,-0.2 6,-0.7 0.909 112.6 47.8 -58.6 -45.6 42.4 12.0 14.6 106 109 A L H ><5S+ 0 0 0 -4,-2.0 3,-0.9 1,-0.2 -1,-0.2 0.940 111.8 49.7 -58.7 -47.8 40.1 10.2 12.2 107 110 A A H 3<5S+ 0 0 1 -4,-2.8 160,-0.6 1,-0.2 -1,-0.2 0.746 118.5 38.0 -63.3 -25.4 39.9 7.1 14.5 108 111 A T H 3<5S- 0 0 0 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.183 108.5-111.2-120.6 11.9 39.1 9.1 17.6 109 112 A Y T <<5S+ 0 0 3 -3,-0.9 37,-2.2 -4,-0.6 3,-0.2 0.734 85.4 115.7 68.7 26.7 36.8 11.9 16.3 110 113 A T < + 0 0 0 -5,-2.0 32,-3.0 -6,-0.3 33,-0.4 0.170 28.4 110.0-115.3 21.8 39.4 14.6 16.9 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.1 30,-0.2 -5,-0.1 0.675 101.0 -84.2 -72.3 -17.4 40.1 15.8 13.3 112 115 A G S S- 0 0 0 32,-0.4 26,-1.9 -3,-0.2 27,-1.5 0.674 90.5 -30.0 121.1 29.3 38.4 19.2 14.0 113 116 A G + 0 0 15 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.699 66.1 171.8 106.3 28.5 34.6 18.8 13.6 114 117 A L - 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