==== 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 24-FEB-02 1L2S . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.A.POWERS,F.MORANDI,B.K.SHOICHET . 713 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27458.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 516 72.4 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 18.9 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 . 88 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 198 27.8 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 4 0 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 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 . 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 0 115 0, 0.0 5,-0.0 0, 0.0 35,-0.0 0.000 360.0 360.0 360.0 73.6 22.8 -20.9 35.1 2 5 A P > - 0 0 50 0, 0.0 4,-2.3 0, 0.0 3,-0.3 -0.204 360.0-130.9 -51.6 135.6 23.5 -19.5 38.6 3 6 A Q H > S+ 0 0 144 1,-0.2 4,-3.5 2,-0.2 5,-0.2 0.876 106.1 61.3 -60.4 -35.5 20.4 -18.2 40.3 4 7 A Q H > S+ 0 0 104 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.928 108.3 42.9 -56.1 -46.5 22.1 -14.9 41.1 5 8 A I H > S+ 0 0 1 -3,-0.3 4,-2.5 2,-0.2 5,-0.3 0.950 114.4 50.8 -64.6 -48.8 22.6 -14.2 37.4 6 9 A N H X S+ 0 0 63 -4,-2.3 4,-2.6 1,-0.2 5,-0.3 0.949 114.4 44.6 -52.8 -51.8 19.1 -15.4 36.5 7 10 A D H X S+ 0 0 38 -4,-3.5 4,-2.8 1,-0.2 5,-0.2 0.923 113.6 45.8 -63.6 -49.1 17.6 -13.1 39.1 8 11 A I H X S+ 0 0 34 -4,-2.6 4,-1.5 -5,-0.2 5,-0.2 0.912 115.9 47.5 -63.9 -40.4 19.5 -9.9 38.6 9 12 A V H >X S+ 0 0 0 -4,-2.5 4,-3.4 -5,-0.3 3,-0.5 0.991 117.5 39.8 -63.6 -58.6 19.1 -10.2 34.8 10 13 A H H 3X S+ 0 0 64 -4,-2.6 4,-2.1 -5,-0.3 -2,-0.2 0.908 114.1 53.1 -57.9 -44.5 15.4 -10.9 34.8 11 14 A R H 3< S+ 0 0 177 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.822 118.9 37.1 -62.6 -27.2 14.7 -8.5 37.7 12 15 A T H S+ 0 0 75 0, 0.0 4,-3.0 0, 0.0 -1,-0.2 0.886 112.7 55.4 -60.0 -37.0 10.9 -3.8 33.9 16 19 A L H X S+ 0 0 17 -4,-1.2 4,-2.8 2,-0.2 5,-0.3 0.952 107.5 46.5 -60.4 -52.8 13.1 -2.3 31.1 17 20 A I H X>S+ 0 0 32 -4,-2.8 5,-1.4 1,-0.2 4,-1.1 0.891 114.9 49.0 -59.0 -39.3 11.3 -4.0 28.3 18 21 A E H <5S+ 0 0 72 -4,-2.1 3,-0.5 -5,-0.3 -2,-0.2 0.971 114.4 42.8 -64.4 -54.4 7.9 -3.0 29.9 19 22 A Q H <5S+ 0 0 80 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.889 122.9 37.7 -60.5 -42.4 8.8 0.7 30.4 20 23 A Q H <5S- 0 0 47 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.513 102.4-128.0 -89.7 -5.7 10.5 1.1 27.0 21 24 A K T <5 - 0 0 163 -4,-1.1 -3,-0.2 -3,-0.5 -4,-0.1 0.916 37.3-176.6 58.8 47.1 8.1 -1.1 25.0 22 25 A I < - 0 0 9 -5,-1.4 -1,-0.2 -6,-0.2 3,-0.1 -0.641 20.5-154.4 -79.1 122.5 10.8 -3.2 23.5 23 26 A P S S- 0 0 29 0, 0.0 19,-2.3 0, 0.0 2,-0.3 0.896 74.4 -1.4 -63.7 -42.4 9.4 -5.8 21.0 24 27 A G E -A 41 0A 2 17,-0.3 312,-1.7 19,-0.1 2,-0.3 -0.998 65.0-179.2-152.2 149.5 12.4 -8.2 21.4 25 28 A M E -AB 40 335A 0 15,-2.4 15,-2.5 -2,-0.3 2,-0.4 -1.000 12.7-163.8-155.0 148.5 15.6 -8.5 23.3 26 29 A A E -AB 39 334A 0 308,-2.7 308,-3.2 -2,-0.3 2,-0.4 -0.993 13.1-175.3-130.4 138.7 18.7 -10.7 23.9 27 30 A V E -AB 38 333A 0 11,-2.8 11,-2.3 -2,-0.4 2,-0.4 -0.991 6.0-169.6-135.8 140.5 21.1 -10.4 26.7 28 31 A A E -AB 37 332A 0 304,-2.2 304,-2.2 -2,-0.4 2,-0.5 -0.991 4.7-163.1-128.5 137.4 24.4 -12.2 27.4 29 32 A V E -AB 36 331A 0 7,-2.4 7,-2.3 -2,-0.4 2,-0.7 -0.993 7.7-153.6-120.6 127.5 26.2 -12.0 30.7 30 33 A I E +AB 35 330A 0 300,-2.7 300,-2.2 -2,-0.5 2,-0.5 -0.927 20.3 179.3 -99.9 116.2 29.8 -13.2 30.7 31 34 A Y E > -AB 34 329A 54 3,-3.2 3,-2.3 -2,-0.7 298,-0.2 -0.987 69.6 -13.7-123.7 124.2 30.6 -14.2 34.3 32 35 A Q T 3 S- 0 0 140 296,-0.5 -1,-0.2 295,-0.5 297,-0.2 0.919 130.7 -55.7 50.4 43.8 34.0 -15.6 35.2 33 36 A G T 3 S+ 0 0 21 295,-1.9 -1,-0.3 1,-0.2 296,-0.1 0.245 117.3 109.4 77.9 -15.0 34.6 -15.9 31.5 34 37 A K E < -A 31 0A 139 -3,-2.3 -3,-3.2 294,-0.2 2,-0.3 -0.742 62.9-128.6 -98.1 144.2 31.5 -18.1 30.8 35 38 A P E -A 30 0A 41 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.696 17.2-169.6 -95.3 142.2 28.4 -16.8 28.9 36 39 A Y E -A 29 0A 47 -7,-2.3 -7,-2.4 -2,-0.3 2,-0.3 -0.997 16.0-147.9-127.5 131.9 24.8 -17.0 30.1 37 40 A Y E +A 28 0A 58 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.769 16.6 179.0-109.8 147.9 22.0 -16.1 27.6 38 41 A F E -A 27 0A 24 -11,-2.3 -11,-2.8 -2,-0.3 2,-0.3 -0.998 5.4-175.0-143.0 138.6 18.5 -14.6 28.0 39 42 A T E -A 26 0A 54 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.977 2.3-177.3-138.0 152.6 15.9 -13.8 25.4 40 43 A W E -A 25 0A 44 -15,-2.5 -15,-2.4 -2,-0.3 11,-0.1 -0.995 43.0 -22.0-146.9 147.6 12.5 -12.1 25.3 41 44 A G E S-A 24 0A 37 -2,-0.3 10,-2.6 -17,-0.2 2,-0.4 -0.063 86.6 -15.8 62.8-151.0 9.8 -11.3 22.8 42 45 A Y E -I 50 0B 109 -19,-2.3 3,-0.2 8,-0.3 294,-0.2 -0.817 18.5-174.6-112.3 137.9 9.8 -11.1 19.1 43 46 A A E S+ 0 0 7 6,-2.6 155,-3.0 -2,-0.4 2,-0.4 0.749 100.4 21.7 -86.6 -31.0 12.3 -10.7 16.3 44 47 A D E > -I 49 0B 18 5,-1.9 5,-2.0 153,-0.2 4,-0.4 -0.883 67.9-170.9-141.2 104.1 9.4 -10.4 13.8 45 48 A I T > 5S+ 0 0 84 -2,-0.4 3,-1.5 -3,-0.2 -1,-0.1 0.957 86.1 49.3 -61.4 -54.2 6.1 -9.3 15.3 46 49 A A T 3 5S+ 0 0 90 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.878 118.9 38.9 -54.0 -43.5 3.9 -9.9 12.2 47 50 A K T 3 5S- 0 0 147 2,-0.1 -1,-0.3 3,-0.0 -2,-0.2 0.352 106.4-126.9 -90.6 6.2 5.4 -13.4 11.6 48 51 A K T < 5 + 0 0 158 -3,-1.5 -3,-0.2 -4,-0.4 -2,-0.1 0.826 49.8 162.6 52.3 36.9 5.4 -14.2 15.4 49 52 A Q E < -I 44 0B 98 -5,-2.0 -6,-2.6 1,-0.0 -5,-1.9 -0.776 30.5-137.7 -88.9 121.6 9.1 -15.2 15.2 50 53 A P E -I 42 0B 69 0, 0.0 2,-0.3 0, 0.0 -8,-0.3 -0.335 19.9-102.1 -77.3 158.4 10.6 -15.2 18.7 51 54 A V + 0 0 7 -10,-2.6 2,-0.2 -26,-0.1 -12,-0.1 -0.632 50.5 173.1 -75.9 135.2 14.0 -13.8 19.6 52 55 A T > - 0 0 48 -2,-0.3 3,-1.4 143,-0.1 172,-0.3 -0.785 51.5 -91.5-132.7 178.9 16.5 -16.7 20.0 53 56 A Q T 3 S+ 0 0 66 1,-0.3 172,-1.0 -2,-0.2 171,-0.2 0.627 127.5 53.5 -69.1 -10.1 20.2 -17.1 20.5 54 57 A Q T 3 S+ 0 0 87 169,-0.1 -1,-0.3 170,-0.1 2,-0.2 0.424 80.2 119.1-101.9 -1.9 20.5 -17.2 16.7 55 58 A T < - 0 0 4 -3,-1.4 169,-0.5 141,-0.1 2,-0.4 -0.475 58.7-136.9 -69.3 133.9 18.6 -13.9 16.1 56 59 A L B -j 196 0C 1 139,-2.8 141,-2.1 136,-0.2 2,-0.3 -0.782 21.1-172.3 -92.5 135.0 20.6 -11.2 14.3 57 60 A F E -K 222 0D 1 165,-2.3 165,-2.0 -2,-0.4 2,-0.5 -0.919 30.6-109.7-124.5 150.7 20.4 -7.6 15.5 58 61 A E E -K 221 0D 3 -2,-0.3 163,-0.2 163,-0.2 277,-0.2 -0.694 25.8-161.5 -79.4 126.7 21.8 -4.4 13.9 59 62 A L > - 0 0 0 161,-2.7 3,-1.9 -2,-0.5 260,-0.2 0.673 13.3-173.6 -84.4 -19.0 24.6 -3.2 16.1 60 63 A G G > S+ 0 0 0 160,-0.5 3,-2.0 158,-0.5 160,-0.4 -0.393 73.3 2.9 60.1-132.3 24.8 0.3 14.9 61 64 A S G > S+ 0 0 17 252,-0.4 3,-2.0 1,-0.3 4,-0.3 0.637 117.0 77.5 -61.9 -18.0 27.8 2.1 16.5 62 65 A V G X> S+ 0 0 0 -3,-1.9 3,-1.8 1,-0.3 4,-0.7 0.801 82.0 73.0 -62.8 -19.7 28.9 -1.1 18.3 63 66 A S H X> S+ 0 0 0 -3,-2.0 4,-1.9 1,-0.3 3,-0.8 0.818 80.8 71.6 -59.2 -30.2 30.2 -1.9 14.9 64 67 A K H <> S+ 0 0 0 -3,-2.0 4,-2.3 153,-0.4 -1,-0.3 0.736 88.2 60.8 -61.8 -21.3 32.9 0.7 15.5 65 68 A T H <> S+ 0 0 0 -3,-1.8 4,-2.2 -4,-0.3 -1,-0.3 0.868 104.6 48.8 -72.9 -34.0 34.6 -1.6 18.0 66 69 A F H S+ 0 0 2 -4,-1.8 5,-2.5 2,-0.2 6,-1.0 0.855 109.1 49.1 -66.9 -36.0 46.6 -3.8 10.6 75 78 A I H ><5S+ 0 0 10 -4,-1.8 3,-2.1 1,-0.2 -2,-0.2 0.957 110.6 50.1 -67.5 -47.4 49.0 -1.8 12.9 76 79 A A H 3<5S+ 0 0 27 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.832 107.3 55.1 -58.7 -33.3 50.2 -5.0 14.5 77 80 A R T 3<5S- 0 0 108 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.527 115.5-119.6 -76.0 -7.3 50.7 -6.5 11.0 78 81 A G T < 5S+ 0 0 64 -3,-2.1 -3,-0.2 -4,-0.2 -2,-0.1 0.681 81.6 119.9 75.4 19.2 52.9 -3.4 10.2 79 82 A E S - 0 0 62 -2,-0.3 3,-1.8 4,-0.1 22,-0.3 -0.989 21.3-132.4-137.9 138.5 50.7 3.4 11.7 82 85 A L T 3 S+ 0 0 8 -2,-0.3 22,-2.4 1,-0.3 23,-0.3 0.687 109.9 60.1 -64.2 -18.3 48.4 5.7 13.7 83 86 A S T 3 S+ 0 0 24 574,-0.3 -1,-0.3 20,-0.2 573,-0.1 0.534 80.8 112.5 -85.9 -8.3 51.0 8.4 13.2 84 87 A D S < S- 0 0 6 -3,-1.8 19,-2.1 1,-0.1 20,-0.3 -0.377 76.4-111.4 -65.5 140.5 50.7 8.1 9.4 85 88 A P B >> -M 102 0E 60 0, 0.0 3,-1.8 0, 0.0 4,-0.6 -0.457 23.0-121.2 -71.1 147.8 49.2 11.2 7.6 86 89 A T H >> S+ 0 0 0 15,-2.9 3,-1.3 12,-0.3 4,-0.7 0.881 111.7 62.3 -55.5 -38.7 45.8 10.5 6.1 87 90 A T H 34 S+ 0 0 44 14,-0.3 -1,-0.3 1,-0.3 6,-0.1 0.658 84.9 74.4 -64.9 -16.0 47.1 11.5 2.7 88 91 A K H <4 S+ 0 0 123 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.896 109.8 30.8 -64.0 -35.4 49.6 8.6 2.8 89 92 A Y H << S+ 0 0 27 -3,-1.3 -1,-0.2 -4,-0.6 -2,-0.2 0.486 129.1 39.7-100.4 -5.5 46.8 6.2 2.1 90 93 A W >< + 0 0 28 -4,-0.7 3,-2.3 3,-0.1 -1,-0.2 -0.606 63.8 175.1-141.8 73.2 44.6 8.7 0.1 91 94 A P T 3 S+ 0 0 75 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.794 75.4 68.7 -49.6 -33.4 47.0 10.7 -2.2 92 95 A E T 3 S+ 0 0 100 1,-0.2 2,-2.1 -3,-0.1 3,-0.2 0.635 74.1 91.6 -63.9 -15.5 44.0 12.4 -3.9 93 96 A L < + 0 0 2 -3,-2.3 -1,-0.2 1,-0.2 -3,-0.1 -0.513 47.9 149.1 -82.7 73.3 43.3 14.2 -0.6 94 97 A T + 0 0 108 -2,-2.1 -1,-0.2 3,-0.0 5,-0.1 0.546 21.4 122.0 -85.8 -10.7 45.4 17.2 -1.6 95 98 A A > - 0 0 19 -3,-0.2 3,-2.1 1,-0.1 4,-0.2 -0.323 67.0-127.0 -59.1 133.7 43.5 20.0 0.3 96 99 A K G > S+ 0 0 73 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.673 101.4 71.5 -56.4 -25.4 45.7 21.8 2.8 97 100 A Q G 3 S+ 0 0 38 1,-0.2 -1,-0.3 36,-0.2 -2,-0.1 0.705 91.4 63.3 -67.4 -15.1 43.4 21.4 5.8 98 101 A W G X S+ 0 0 2 -3,-2.1 3,-2.4 2,-0.1 -12,-0.3 0.644 72.6 110.5 -83.1 -14.2 44.4 17.7 5.7 99 102 A N T < S+ 0 0 118 -3,-1.3 3,-0.1 1,-0.3 -5,-0.0 -0.448 88.4 16.9 -62.2 121.4 48.1 18.4 6.5 100 103 A G T 3 S+ 0 0 49 -2,-0.3 2,-0.8 1,-0.3 -1,-0.3 0.395 91.7 123.3 97.0 -5.4 48.7 17.2 10.0 101 104 A I < - 0 0 2 -3,-2.4 -15,-2.9 4,-0.0 -14,-0.3 -0.846 43.5-171.6 -95.2 112.0 45.6 15.0 10.1 102 105 A T B > -M 85 0E 21 -2,-0.8 4,-1.7 -17,-0.3 -19,-0.1 -0.417 40.4-101.9 -98.0 172.2 46.7 11.5 10.9 103 106 A L H > S+ 0 0 0 -19,-2.1 4,-2.8 -22,-0.3 5,-0.2 0.851 121.8 61.4 -63.6 -32.1 45.0 8.1 11.1 104 107 A L H > S+ 0 0 6 -22,-2.4 4,-1.9 -20,-0.3 6,-0.3 0.945 103.0 49.4 -58.5 -46.8 44.9 8.4 14.9 105 108 A H H 4>S+ 0 0 20 -23,-0.3 5,-1.7 2,-0.2 6,-0.7 0.911 112.3 48.1 -59.0 -41.8 42.8 11.6 14.5 106 109 A L H ><5S+ 0 0 0 -4,-1.7 3,-1.2 1,-0.2 -2,-0.2 0.968 111.8 49.2 -62.5 -50.9 40.4 9.8 12.2 107 110 A A H 3<5S+ 0 0 1 -4,-2.8 160,-0.6 1,-0.2 -1,-0.2 0.778 118.0 39.4 -58.5 -31.5 40.1 6.8 14.5 108 111 A T T 3<5S- 0 0 0 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.213 108.2-112.3-109.2 14.8 39.4 8.9 17.6 109 112 A Y T < 5S+ 0 0 2 -3,-1.2 37,-2.1 -4,-0.5 4,-0.3 0.708 85.8 115.0 63.8 23.5 37.1 11.7 16.3 110 113 A T < + 0 0 0 -5,-1.7 32,-3.1 -6,-0.3 33,-0.4 0.075 28.1 112.1-111.0 22.8 39.8 14.3 16.9 111 114 A A S S- 0 0 2 -6,-0.7 -1,-0.2 30,-0.2 -5,-0.1 0.663 100.4 -86.0 -69.5 -16.5 40.5 15.4 13.2 112 115 A G S S- 0 0 0 32,-0.4 26,-2.2 -3,-0.3 27,-1.5 0.696 90.6 -28.7 117.1 29.5 39.0 18.8 14.0 113 116 A G + 0 0 17 31,-0.3 23,-0.1 -4,-0.3 3,-0.1 0.747 67.2 174.6 108.2 23.7 35.3 18.6 13.4 114 117 A L - 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