==== 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 09-FEB-02 1L0G . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR B.M.BEADLE,B.K.SHOICHET . 713 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28506.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 508 71.2 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 18.8 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 . 36 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 26.8 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 4 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 . 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 81 0, 0.0 35,-0.0 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 152.4 23.5 -19.8 35.1 2 5 A P > - 0 0 55 0, 0.0 4,-2.5 0, 0.0 3,-0.5 -0.268 360.0-117.4 -50.7 142.5 24.6 -19.4 38.7 3 6 A Q H > S+ 0 0 148 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.848 112.9 58.9 -55.7 -35.1 21.6 -18.1 40.6 4 7 A Q H > S+ 0 0 103 2,-0.2 4,-2.3 1,-0.2 5,-0.3 0.919 110.2 41.4 -60.5 -44.8 23.3 -14.9 41.5 5 8 A I H > S+ 0 0 0 -3,-0.5 4,-2.6 2,-0.2 5,-0.3 0.951 113.7 53.0 -68.4 -47.4 23.8 -14.0 37.8 6 9 A N H X S+ 0 0 57 -4,-2.5 4,-2.9 1,-0.2 5,-0.3 0.943 112.7 45.8 -50.8 -51.0 20.4 -15.2 36.8 7 10 A D H X S+ 0 0 38 -4,-3.0 4,-2.6 -5,-0.2 -1,-0.2 0.920 113.1 44.5 -64.5 -48.0 18.8 -13.0 39.5 8 11 A I H X S+ 0 0 38 -4,-2.3 4,-1.2 -5,-0.2 5,-0.3 0.925 116.5 48.7 -67.3 -37.0 20.7 -9.7 39.0 9 12 A V H >X S+ 0 0 0 -4,-2.6 4,-3.0 -5,-0.3 3,-0.7 0.978 115.9 40.7 -65.0 -49.4 20.3 -10.0 35.2 10 13 A H H 3X S+ 0 0 65 -4,-2.9 4,-2.0 -5,-0.3 -1,-0.2 0.914 114.3 52.0 -66.8 -36.9 16.6 -10.8 35.3 11 14 A R H 3< S+ 0 0 177 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.709 117.7 39.4 -70.8 -18.4 15.8 -8.3 38.0 12 15 A T H S+ 0 0 55 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.883 112.3 54.8 -64.3 -35.0 12.0 -3.8 34.3 16 19 A L H X S+ 0 0 5 -4,-1.2 4,-2.6 2,-0.2 6,-0.2 0.933 107.7 48.7 -61.3 -47.3 14.2 -2.1 31.6 17 20 A I H X>S+ 0 0 29 -4,-2.7 5,-1.5 1,-0.2 4,-0.8 0.909 114.1 47.6 -59.3 -40.3 12.4 -3.9 28.8 18 21 A E H <5S+ 0 0 142 -4,-2.0 3,-0.5 -5,-0.2 -2,-0.2 0.941 114.4 44.3 -68.0 -47.8 9.1 -2.8 30.4 19 22 A Q H <5S+ 0 0 119 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.887 122.2 37.1 -66.6 -37.3 10.0 0.8 30.9 20 23 A Q H <5S- 0 0 39 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.468 101.2-129.6 -96.2 0.8 11.6 1.3 27.5 21 24 A K T <5 - 0 0 169 -4,-0.8 -3,-0.2 -3,-0.5 -4,-0.1 0.909 38.3-179.3 48.7 51.6 9.1 -0.9 25.6 22 25 A I < - 0 0 9 -5,-1.5 -1,-0.2 -6,-0.2 3,-0.1 -0.680 21.7-152.6 -81.3 126.9 11.9 -2.9 23.9 23 26 A P S S+ 0 0 27 0, 0.0 19,-2.6 0, 0.0 2,-0.3 0.908 74.3 1.9 -67.3 -40.3 10.5 -5.6 21.6 24 27 A G E +A 41 0A 1 17,-0.3 312,-1.9 19,-0.1 2,-0.3 -0.997 65.1 178.1-151.0 145.7 13.4 -8.0 21.9 25 28 A M E -AB 40 335A 0 15,-2.2 15,-2.5 -2,-0.3 2,-0.4 -0.998 11.3-164.5-150.1 147.0 16.7 -8.1 23.8 26 29 A A E -AB 39 334A 0 308,-2.6 308,-3.0 -2,-0.3 2,-0.4 -0.993 12.2-172.3-131.0 140.8 19.7 -10.4 24.3 27 30 A V E -AB 38 333A 0 11,-2.7 11,-2.6 -2,-0.4 2,-0.4 -0.985 7.8-168.7-132.3 142.6 22.2 -10.1 27.0 28 31 A A E -AB 37 332A 0 304,-2.2 304,-2.2 -2,-0.4 2,-0.5 -0.999 4.4-164.9-125.9 134.4 25.5 -11.9 27.7 29 32 A V E -AB 36 331A 0 7,-2.3 7,-2.0 -2,-0.4 2,-0.6 -0.979 8.6-153.1-116.1 131.9 27.4 -11.7 31.0 30 33 A I E +AB 35 330A 2 300,-2.9 300,-2.0 -2,-0.5 2,-0.5 -0.939 20.5 179.7-103.8 118.1 31.0 -12.8 31.0 31 34 A Y E > -A 34 0A 49 3,-2.7 3,-2.2 -2,-0.6 298,-0.2 -0.989 68.8 -15.5-128.4 123.2 31.8 -13.9 34.6 32 35 A Q T 3 S- 0 0 137 -2,-0.5 -1,-0.2 296,-0.4 297,-0.2 0.886 130.3 -55.7 50.3 40.6 35.2 -15.3 35.6 33 36 A G T 3 S+ 0 0 14 295,-1.6 -1,-0.3 1,-0.2 296,-0.1 0.536 116.3 110.2 74.8 6.7 35.8 -15.6 31.8 34 37 A K E < -A 31 0A 119 -3,-2.2 -3,-2.7 2,-0.0 2,-0.3 -0.928 62.7-127.8-114.9 139.9 32.7 -17.8 31.1 35 38 A P E -A 30 0A 54 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.651 18.2-170.2 -92.6 145.7 29.6 -16.5 29.1 36 39 A Y E -A 29 0A 30 -7,-2.0 -7,-2.3 -2,-0.3 2,-0.3 -1.000 14.2-149.5-130.1 130.4 26.0 -16.7 30.2 37 40 A Y E +A 28 0A 63 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.807 15.6 178.9-111.8 147.1 23.2 -15.9 27.8 38 41 A F E -A 27 0A 16 -11,-2.6 -11,-2.7 -2,-0.3 2,-0.3 -0.998 4.4-174.9-142.6 137.0 19.7 -14.4 28.3 39 42 A T E -A 26 0A 54 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.984 2.3-179.9-138.0 150.2 17.0 -13.6 25.7 40 43 A W E -A 25 0A 38 -15,-2.5 -15,-2.2 -2,-0.3 11,-0.1 -0.996 42.9 -19.1-143.2 148.4 13.6 -11.9 25.8 41 44 A G E S-A 24 0A 36 -2,-0.3 10,-2.4 -17,-0.2 2,-0.4 -0.088 86.9 -12.9 67.5-149.6 10.9 -11.1 23.4 42 45 A Y E -I 50 0B 109 -19,-2.6 3,-0.2 8,-0.3 294,-0.2 -0.799 18.6-176.6-114.7 137.5 10.8 -10.7 19.7 43 46 A A E S+ 0 0 7 6,-2.8 155,-2.8 -2,-0.4 2,-0.3 0.712 100.2 18.2 -86.0 -31.1 13.3 -10.4 16.8 44 47 A D E > -I 49 0B 20 5,-1.7 5,-1.9 153,-0.2 4,-0.3 -0.888 68.4-168.5-144.6 107.3 10.3 -9.9 14.4 45 48 A I T > 5S+ 0 0 84 -2,-0.3 3,-1.0 -3,-0.2 -1,-0.1 0.938 86.8 48.8 -63.8 -48.6 7.0 -8.9 15.9 46 49 A A T 3 5S+ 0 0 82 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.872 118.7 38.7 -62.0 -40.4 4.8 -9.5 12.9 47 50 A K T 3 5S- 0 0 151 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.357 106.9-126.9 -91.1 3.6 6.2 -12.9 12.2 48 51 A K T < 5 + 0 0 151 -3,-1.0 -3,-0.2 -4,-0.3 -2,-0.1 0.791 49.3 162.2 55.5 35.9 6.4 -13.8 15.9 49 52 A Q E < -I 44 0B 94 -5,-1.9 -6,-2.8 1,-0.0 -5,-1.7 -0.746 30.9-136.0 -88.7 125.6 10.0 -14.8 15.7 50 53 A P E -I 42 0B 72 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.403 20.1-103.8 -78.4 156.6 11.7 -14.8 19.2 51 54 A V + 0 0 5 -10,-2.4 2,-0.2 -2,-0.1 -26,-0.1 -0.639 50.5 173.8 -75.0 134.1 15.1 -13.5 20.0 52 55 A T > - 0 0 41 -2,-0.4 3,-1.4 143,-0.1 172,-0.3 -0.753 50.7 -92.0-130.6 177.5 17.5 -16.4 20.4 53 56 A Q T 3 S+ 0 0 67 1,-0.2 172,-1.0 -2,-0.2 171,-0.1 0.642 127.2 53.0 -67.8 -11.4 21.2 -16.8 20.9 54 57 A Q T 3 S+ 0 0 98 169,-0.1 -1,-0.2 170,-0.1 2,-0.1 0.383 80.5 121.3-102.4 0.2 21.5 -16.9 17.1 55 58 A T < - 0 0 3 -3,-1.4 2,-0.5 141,-0.1 169,-0.5 -0.450 58.4-135.2 -68.3 133.6 19.6 -13.7 16.4 56 59 A L B -j 196 0C 2 139,-3.1 141,-2.3 136,-0.2 2,-0.3 -0.801 23.1-173.9 -93.3 131.4 21.6 -11.0 14.5 57 60 A F E -K 222 0D 1 165,-2.5 165,-2.1 -2,-0.5 2,-0.4 -0.920 30.9-110.6-120.1 145.3 21.3 -7.4 15.8 58 61 A E E -K 221 0D 4 -2,-0.3 163,-0.2 163,-0.2 277,-0.2 -0.678 25.1-159.1 -74.3 132.2 22.8 -4.3 14.2 59 62 A L > - 0 0 0 161,-2.8 3,-2.0 -2,-0.4 260,-0.2 0.643 15.2-172.9 -89.9 -14.2 25.6 -3.1 16.4 60 63 A G G > S+ 0 0 0 158,-0.5 3,-2.5 160,-0.5 160,-0.4 -0.319 72.0 0.6 55.8-138.5 25.7 0.5 15.3 61 64 A G G > S+ 0 0 4 252,-0.4 3,-1.7 1,-0.3 4,-0.3 0.629 117.5 78.6 -59.9 -14.3 28.7 2.3 16.7 62 65 A V G X> S+ 0 0 0 -3,-2.0 3,-1.8 1,-0.3 4,-0.7 0.793 81.3 74.0 -63.5 -20.5 29.9 -0.8 18.6 63 66 A S H X> S+ 0 0 0 -3,-2.5 4,-2.0 1,-0.3 3,-0.7 0.807 80.6 70.4 -57.1 -30.4 31.2 -1.6 15.0 64 67 A K H <> S+ 0 0 3 -3,-1.7 4,-2.6 153,-0.4 -1,-0.3 0.750 88.0 62.0 -62.5 -24.6 33.8 1.0 15.6 65 68 A T H <> S+ 0 0 0 -3,-1.8 4,-2.2 -4,-0.3 -1,-0.2 0.869 104.6 48.0 -67.6 -34.7 35.5 -1.3 18.2 66 69 A F H S+ 0 0 3 -4,-1.7 5,-1.9 2,-0.2 6,-1.0 0.871 110.6 49.0 -70.4 -34.7 47.5 -3.1 10.6 75 78 A I H ><5S+ 0 0 10 -4,-2.1 3,-1.7 1,-0.2 -2,-0.2 0.947 110.4 51.0 -67.7 -46.2 49.7 -1.0 12.8 76 79 A A H 3<5S+ 0 0 15 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.848 107.3 54.3 -60.1 -34.4 51.1 -4.1 14.5 77 80 A R T 3<5S- 0 0 110 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.571 115.0-117.2 -74.8 -10.7 51.8 -5.6 11.0 78 81 A G T < 5S+ 0 0 61 -3,-1.7 -3,-0.2 -4,-0.4 -2,-0.1 0.583 83.0 120.2 82.7 9.7 53.8 -2.5 10.1 79 82 A E S - 0 0 55 -2,-0.3 3,-1.6 4,-0.1 22,-0.3 -0.994 17.7-136.5-132.0 141.0 51.5 4.1 11.6 82 85 A L T 3 S+ 0 0 9 -2,-0.4 22,-2.4 1,-0.3 23,-0.3 0.709 106.8 60.6 -68.0 -20.4 49.1 6.3 13.6 83 86 A S T 3 S+ 0 0 27 574,-0.3 -1,-0.3 20,-0.2 573,-0.2 0.509 83.3 110.7 -83.6 -6.1 51.6 9.1 13.3 84 87 A D S < S- 0 0 14 -3,-1.6 19,-2.3 1,-0.1 20,-0.2 -0.444 76.9-109.5 -73.1 140.0 51.4 9.0 9.5 85 88 A P B > -M 102 0E 57 0, 0.0 3,-1.5 0, 0.0 4,-0.5 -0.360 23.1-123.7 -64.2 147.5 49.7 11.9 7.7 86 89 A T G >> S+ 0 0 0 15,-2.7 3,-1.6 12,-0.3 4,-1.0 0.892 110.6 64.3 -58.1 -36.1 46.4 11.1 6.1 87 90 A T G 34 S+ 0 0 45 14,-0.3 -1,-0.3 11,-0.3 6,-0.1 0.685 85.4 72.2 -65.2 -16.8 47.8 12.1 2.8 88 91 A K G <4 S+ 0 0 120 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.838 110.0 32.1 -66.4 -28.0 50.3 9.3 2.8 89 92 A Y T <4 S+ 0 0 24 -3,-1.6 -2,-0.2 -4,-0.5 -1,-0.2 0.574 130.6 35.6-104.9 -10.3 47.4 6.9 2.2 90 93 A W >< + 0 0 27 -4,-1.0 3,-2.0 3,-0.1 -1,-0.2 -0.611 62.9 173.4-142.7 77.0 45.3 9.2 0.1 91 94 A P T 3 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.742 75.7 68.2 -57.3 -26.6 47.6 11.4 -2.0 92 95 A E T 3 S+ 0 0 110 1,-0.2 2,-2.0 2,-0.1 3,-0.2 0.628 74.9 92.6 -69.9 -8.7 44.6 12.9 -3.9 93 96 A L < + 0 0 2 -3,-2.0 -1,-0.2 1,-0.2 -3,-0.1 -0.595 50.1 150.4 -90.9 74.9 43.6 14.6 -0.7 94 97 A T + 0 0 102 -2,-2.0 -1,-0.2 3,-0.0 5,-0.1 0.532 17.9 121.0 -88.1 -10.3 45.5 17.8 -1.6 95 98 A A > - 0 0 21 -3,-0.2 3,-2.0 1,-0.1 4,-0.2 -0.294 68.1-122.7 -62.1 141.4 43.5 20.5 0.2 96 99 A K G > S+ 0 0 180 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.718 102.8 71.1 -58.3 -28.2 45.6 22.5 2.6 97 100 A Q G 3 S+ 0 0 39 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.710 88.4 67.9 -65.5 -16.1 43.5 21.9 5.7 98 101 A W G X S+ 0 0 1 -3,-2.0 3,-2.0 2,-0.1 -12,-0.3 0.601 70.8 110.0 -80.0 -9.1 44.7 18.3 5.6 99 102 A N T < S+ 0 0 113 -3,-1.8 3,-0.1 1,-0.3 -5,-0.0 -0.492 87.3 16.9 -66.3 127.4 48.3 19.3 6.5 100 103 A G T 3 S+ 0 0 53 -2,-0.3 2,-0.7 1,-0.2 -1,-0.3 0.302 92.1 123.4 94.1 -11.8 48.9 18.0 10.1 101 104 A I < - 0 0 1 -3,-2.0 -15,-2.7 3,-0.0 -14,-0.3 -0.774 41.9-172.6 -90.2 114.2 45.9 15.6 10.2 102 105 A T B > -M 85 0E 23 -2,-0.7 4,-1.8 -17,-0.3 3,-0.3 -0.507 40.9-103.2-100.8 168.5 47.2 12.1 11.0 103 106 A L H > S+ 0 0 0 -19,-2.3 4,-2.7 -22,-0.3 5,-0.2 0.861 121.2 61.8 -59.0 -33.5 45.6 8.7 11.1 104 107 A L H > S+ 0 0 7 -22,-2.4 4,-1.6 -20,-0.2 6,-0.3 0.946 102.4 50.5 -56.3 -45.5 45.6 9.1 14.9 105 108 A H H 4>S+ 0 0 22 -23,-0.3 5,-2.0 -3,-0.3 6,-0.6 0.907 111.1 48.3 -61.6 -41.6 43.3 12.1 14.6 106 109 A L H ><5S+ 0 0 0 -4,-1.8 3,-1.0 1,-0.2 -1,-0.2 0.939 111.3 49.5 -62.1 -46.5 40.9 10.3 12.3 107 110 A A H 3<5S+ 0 0 1 -4,-2.7 160,-0.6 1,-0.2 -1,-0.2 0.759 117.9 38.7 -64.8 -23.6 40.7 7.3 14.6 108 111 A T T 3<5S- 0 0 0 -4,-1.6 -1,-0.2 -3,-0.2 -2,-0.2 0.210 109.3-111.1-115.9 13.3 40.0 9.3 17.7 109 112 A Y T < 5S+ 0 0 3 -3,-1.0 37,-2.1 -4,-0.5 3,-0.2 0.734 84.9 115.5 66.5 28.8 37.7 12.0 16.4 110 113 A T < + 0 0 0 -5,-2.0 32,-3.1 -6,-0.3 33,-0.4 0.101 28.6 111.0-115.2 22.4 40.3 14.8 16.9 111 114 A A S S- 0 0 1 -6,-0.6 -1,-0.1 30,-0.2 -5,-0.1 0.679 101.0 -81.8 -73.1 -14.8 40.9 15.9 13.3 112 115 A G S S- 0 0 0 32,-0.4 26,-1.8 -3,-0.2 27,-1.5 0.627 90.2 -35.2 123.2 23.2 39.2 19.2 13.8 113 116 A G + 0 0 16 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.772 66.5 176.3 105.3 27.8 35.5 18.8 13.5 114 117 A L - 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