==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-NOV-00 1GA0 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTER CLOACAE; . AUTHOR G.V.CRICHLOW,M.NUKAGA,J.D.BUYNAK,J.R.KNOX . 363 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15310.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 252 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 18.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 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 . 5 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 . 21 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 98 27.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.5 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 1 2 0 1 1 0 2 1 1 0 2 0 0 0 1 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 . 1 5 3 1 0 2 1 1 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 . 2 2 0 0 0 0 0 1 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 2 A P 0 0 163 0, 0.0 2,-0.1 0, 0.0 361,-0.1 0.000 360.0 360.0 360.0 56.8 33.2 2.1 35.9 2 3 A V - 0 0 30 359,-0.1 2,-0.1 1,-0.1 360,-0.0 -0.418 360.0-125.2 -65.3 138.4 31.5 5.5 36.4 3 4 A S > - 0 0 46 -2,-0.1 4,-2.4 1,-0.1 5,-0.1 -0.372 19.1-111.6 -82.2 166.5 28.4 5.4 38.7 4 5 A E H > S+ 0 0 90 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.877 120.8 57.1 -63.2 -37.3 25.0 6.6 37.7 5 6 A K H > S+ 0 0 158 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.927 109.3 43.9 -59.5 -45.9 25.5 9.4 40.3 6 7 A Q H > S+ 0 0 96 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.888 111.4 54.0 -67.6 -38.2 28.7 10.5 38.5 7 8 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.919 105.4 53.6 -62.1 -44.2 27.0 10.2 35.1 8 9 A A H X S+ 0 0 39 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.875 111.3 46.2 -58.4 -38.5 24.2 12.5 36.3 9 10 A E H X S+ 0 0 109 -4,-1.4 4,-3.2 2,-0.2 5,-0.2 0.921 109.8 53.0 -70.4 -45.3 26.7 15.1 37.3 10 11 A V H X S+ 0 0 33 -4,-2.6 4,-0.9 1,-0.2 -2,-0.2 0.917 112.7 45.2 -56.2 -45.1 28.7 14.9 34.1 11 12 A V H >X S+ 0 0 0 -4,-2.5 4,-3.0 2,-0.2 3,-0.7 0.948 115.1 46.0 -66.0 -48.0 25.6 15.5 32.1 12 13 A A H 3X S+ 0 0 33 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.921 111.0 52.4 -61.5 -44.5 24.3 18.3 34.2 13 14 A N H 3< S+ 0 0 119 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.687 117.7 38.7 -66.8 -17.5 27.7 20.1 34.3 14 15 A T H S+ 0 0 56 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.858 115.0 55.4 -63.9 -33.4 26.4 25.8 30.7 18 19 A L H X S+ 0 0 19 -4,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.938 107.0 46.9 -63.4 -49.6 25.6 24.8 27.2 19 20 A M H <>S+ 0 0 19 -4,-2.9 5,-2.4 1,-0.2 4,-0.4 0.850 114.5 47.0 -64.1 -36.0 22.0 25.9 27.3 20 21 A K H ><5S+ 0 0 145 -4,-1.8 3,-0.6 -5,-0.2 -1,-0.2 0.925 113.8 47.2 -72.8 -42.3 22.8 29.2 29.0 21 22 A A H 3<5S+ 0 0 59 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.835 122.2 35.4 -66.7 -33.9 25.6 30.0 26.5 22 23 A Q T 3<5S- 0 0 64 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.310 107.9-120.9-103.3 6.5 23.5 29.1 23.5 23 24 A S T < 5 + 0 0 94 -3,-0.6 -3,-0.2 -4,-0.4 -4,-0.1 0.907 46.1 174.6 54.3 49.0 20.2 30.3 24.9 24 25 A V < - 0 0 10 -5,-2.4 -1,-0.2 -6,-0.2 3,-0.1 -0.762 24.0-157.1 -88.9 119.6 18.5 26.9 24.6 25 26 A P S S- 0 0 26 0, 0.0 19,-2.0 0, 0.0 2,-0.3 0.935 71.1 -6.8 -61.5 -47.0 14.9 26.9 26.1 26 27 A G E -A 43 0A 0 17,-0.3 317,-1.8 19,-0.1 2,-0.3 -0.998 57.6-170.4-152.5 155.4 14.8 23.2 26.7 27 28 A M E -AB 42 342A 0 15,-2.2 15,-2.7 -2,-0.3 2,-0.5 -0.996 10.7-157.1-150.4 140.9 16.7 19.9 26.1 28 29 A A E -AB 41 341A 0 313,-2.6 313,-3.0 -2,-0.3 2,-0.4 -0.983 21.3-174.0-117.3 124.2 16.1 16.2 26.5 29 30 A V E -AB 40 340A 0 11,-3.1 11,-2.5 -2,-0.5 2,-0.4 -0.947 10.6-173.7-123.1 142.3 19.2 14.0 26.8 30 31 A A E -AB 39 339A 0 309,-2.1 309,-2.5 -2,-0.4 2,-0.5 -0.999 5.2-164.8-135.2 130.0 19.6 10.2 26.9 31 32 A V E -AB 38 338A 0 7,-2.5 7,-1.7 -2,-0.4 2,-0.6 -0.970 11.8-146.9-115.9 130.1 22.8 8.4 27.6 32 33 A I E +AB 37 337A 4 305,-2.3 305,-1.6 -2,-0.5 2,-0.3 -0.867 35.7 152.0 -95.7 122.7 23.1 4.7 26.8 33 34 A Y E > +A 36 0A 18 3,-2.5 3,-0.9 -2,-0.6 303,-0.1 -0.950 58.2 2.7-157.6 131.2 25.4 3.1 29.2 34 35 A Q T 3 S- 0 0 133 301,-0.4 302,-0.1 -2,-0.3 -1,-0.1 0.906 130.6 -50.5 58.7 45.8 25.7 -0.5 30.6 35 36 A G T 3 S+ 0 0 67 300,-0.4 -1,-0.2 1,-0.1 301,-0.1 0.481 120.9 71.1 77.0 5.4 22.9 -1.8 28.5 36 37 A K E < S-A 33 0A 103 -3,-0.9 -3,-2.5 -5,-0.0 2,-0.2 -0.972 77.0-102.6-150.1 164.3 20.2 0.8 29.3 37 38 A P E -A 32 0A 32 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.613 23.1-158.7 -88.7 147.4 19.1 4.4 28.7 38 39 A H E -A 31 0A 7 -7,-1.7 -7,-2.5 -2,-0.2 2,-0.4 -0.999 16.0-148.2-125.1 124.6 19.6 7.1 31.4 39 40 A Y E +A 30 0A 72 -2,-0.4 2,-0.4 -9,-0.2 -9,-0.2 -0.792 20.1 174.2-105.5 141.0 17.3 10.2 30.9 40 41 A Y E -A 29 0A 34 -11,-2.5 -11,-3.1 -2,-0.4 2,-0.4 -0.985 9.0-169.6-141.4 123.9 17.9 13.8 31.8 41 42 A T E -A 28 0A 57 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.937 4.9-177.7-120.4 144.5 15.5 16.6 31.0 42 43 A F E -A 27 0A 40 -15,-2.7 -15,-2.2 -2,-0.4 -2,-0.0 -0.976 39.7 -14.7-138.5 148.9 16.1 20.4 31.3 43 44 A G E S-A 26 0A 37 -2,-0.3 10,-2.4 -17,-0.2 2,-0.4 -0.075 87.0 -28.2 67.7-156.9 14.2 23.6 30.7 44 45 A K E -I 52 0B 84 -19,-2.0 3,-0.2 8,-0.3 299,-0.2 -0.832 23.1-167.5-111.1 140.9 10.9 24.3 28.9 45 46 A A E S+ 0 0 7 6,-2.5 155,-2.6 -2,-0.4 2,-0.4 0.736 96.9 21.2 -88.6 -28.6 9.1 22.7 26.0 46 47 A D E >> -I 51 0B 26 5,-1.6 5,-2.0 153,-0.2 4,-0.7 -0.908 68.8-166.8-143.4 108.0 6.8 25.7 25.7 47 48 A I T 45S+ 0 0 90 -2,-0.4 3,-0.5 -3,-0.2 -1,-0.1 0.932 88.1 45.4 -63.4 -50.3 8.0 29.0 27.2 48 49 A A T 45S+ 0 0 103 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.875 118.7 42.6 -63.5 -38.9 4.7 31.0 27.1 49 50 A A T 45S- 0 0 50 2,-0.1 -1,-0.2 1,-0.0 -2,-0.2 0.586 105.7-131.7 -82.4 -10.0 2.7 28.0 28.5 50 51 A N T <5 + 0 0 110 -4,-0.7 -3,-0.2 -3,-0.5 -2,-0.1 0.866 47.5 161.8 60.6 38.0 5.5 27.3 31.0 51 52 A K E < -I 46 0B 101 -5,-2.0 -6,-2.5 1,-0.0 -5,-1.6 -0.780 31.9-133.7 -91.2 131.2 5.5 23.6 30.1 52 53 A P E -I 44 0B 73 0, 0.0 -8,-0.3 0, 0.0 2,-0.3 -0.432 22.5-101.5 -83.2 156.4 8.6 21.7 31.1 53 54 A V + 0 0 7 -10,-2.4 -12,-0.1 -2,-0.1 -26,-0.1 -0.592 49.4 174.9 -73.9 136.3 10.6 19.3 29.0 54 55 A T > - 0 0 46 -2,-0.3 3,-1.5 143,-0.1 175,-0.3 -0.842 49.7 -94.1-135.0 171.6 9.7 15.7 29.9 55 56 A P T 3 S+ 0 0 44 0, 0.0 175,-0.9 0, 0.0 174,-0.2 0.619 125.5 53.9 -65.5 -6.7 10.7 12.2 28.5 56 57 A Q T 3 S+ 0 0 103 172,-0.1 2,-0.1 173,-0.1 141,-0.1 0.522 78.1 119.1-101.9 -8.9 7.4 12.4 26.5 57 58 A T < - 0 0 6 -3,-1.5 172,-0.4 141,-0.1 2,-0.4 -0.353 60.6-133.5 -60.7 133.1 8.1 15.8 24.8 58 59 A L B -j 198 0C 3 139,-2.7 141,-2.2 136,-0.2 2,-0.3 -0.774 24.6-174.2 -93.1 132.5 8.2 15.5 21.0 59 60 A F E -K 227 0D 0 168,-2.7 168,-1.8 -2,-0.4 2,-0.5 -0.851 29.8-109.1-121.6 158.1 11.1 17.3 19.2 60 61 A E E -K 226 0D 3 -2,-0.3 166,-0.2 166,-0.2 282,-0.2 -0.785 22.8-161.1 -90.0 126.1 11.8 17.8 15.4 61 62 A L > - 0 0 0 164,-2.7 3,-1.6 -2,-0.5 265,-0.2 0.728 16.3-174.8 -79.1 -24.4 14.8 15.6 14.3 62 63 A G G > S+ 0 0 16 163,-0.5 3,-2.0 1,-0.3 163,-0.4 -0.422 71.1 0.9 63.5-134.4 15.5 17.5 11.1 63 64 A S G > S+ 0 0 28 257,-0.4 3,-1.7 1,-0.3 -1,-0.3 0.554 116.9 78.3 -65.3 -10.1 18.2 15.7 9.2 64 65 A I G X> S+ 0 0 0 -3,-1.6 3,-1.7 1,-0.3 4,-0.6 0.682 77.8 78.9 -70.7 -13.0 18.6 12.9 11.7 65 66 A S H X> S+ 0 0 10 -3,-2.0 4,-1.5 1,-0.3 3,-0.7 0.768 78.0 71.7 -61.3 -25.4 15.5 11.7 9.9 66 67 A K H <> S+ 0 0 15 -3,-1.7 4,-2.6 1,-0.2 -1,-0.3 0.751 86.1 62.0 -64.2 -26.5 17.9 10.5 7.2 67 68 A T H <> S+ 0 0 0 -3,-1.7 4,-1.9 205,-0.3 -1,-0.2 0.854 103.7 49.4 -69.1 -32.0 19.1 7.7 9.5 68 69 A F H S+ 0 0 3 -4,-1.8 5,-1.9 2,-0.2 6,-0.8 0.874 110.4 50.4 -62.7 -36.9 14.4 -3.1 1.4 77 78 A I H ><5S+ 0 0 34 -4,-1.9 3,-1.6 1,-0.2 -2,-0.2 0.938 108.3 51.3 -65.3 -47.4 17.8 -4.3 0.1 78 79 A A H 3<5S+ 0 0 31 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.728 107.9 54.7 -61.7 -23.1 17.8 -7.2 2.6 79 80 A R T 3<5S- 0 0 111 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.558 115.1-117.4 -85.4 -12.9 14.4 -8.1 1.3 80 81 A G T < 5S+ 0 0 66 -3,-1.6 -3,-0.2 -4,-0.4 -2,-0.1 0.498 83.2 119.1 87.4 4.5 15.6 -8.3 -2.2 81 82 A E S - 0 0 44 -2,-0.3 3,-1.5 4,-0.1 22,-0.3 -0.991 21.3-134.8-136.1 139.9 20.0 -3.3 -4.9 84 85 A L T 3 S+ 0 0 18 -2,-0.4 22,-2.2 1,-0.3 23,-0.3 0.732 107.8 60.9 -66.7 -19.3 22.3 -0.3 -4.3 85 86 A D T 3 S+ 0 0 107 20,-0.2 -1,-0.3 19,-0.1 -3,-0.0 0.495 82.1 103.3 -84.8 -5.8 24.0 -1.3 -7.6 86 87 A D S < S- 0 0 34 -3,-1.5 19,-2.4 1,-0.1 20,-0.3 -0.473 81.4-105.8 -75.8 150.3 20.8 -0.9 -9.7 87 88 A P B > -M 104 0E 56 0, 0.0 3,-1.7 0, 0.0 4,-0.4 -0.472 23.7-121.3 -74.3 149.0 20.5 2.2 -11.9 88 89 A V G >> S+ 0 0 0 15,-2.1 3,-1.8 12,-0.3 4,-0.8 0.890 111.3 65.1 -55.9 -39.1 18.1 4.9 -10.6 89 90 A T G 34 S+ 0 0 47 14,-0.4 -1,-0.3 1,-0.3 6,-0.1 0.661 84.3 73.1 -61.2 -16.9 16.2 4.5 -13.9 90 91 A R G <4 S+ 0 0 162 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.833 107.0 35.5 -66.9 -29.4 15.2 1.0 -12.9 91 92 A Y T <4 S+ 0 0 19 -3,-1.8 -1,-0.2 -4,-0.4 -2,-0.2 0.540 129.1 34.3-100.5 -10.0 12.8 2.4 -10.4 92 93 A W >< + 0 0 13 -4,-0.8 3,-1.9 3,-0.1 -1,-0.2 -0.613 62.9 173.1-144.5 77.3 11.7 5.5 -12.3 93 94 A P T 3 S+ 0 0 78 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.711 74.8 70.9 -60.9 -19.9 11.6 4.6 -16.0 94 95 A Q T 3 S+ 0 0 104 1,-0.2 2,-1.9 -3,-0.1 3,-0.2 0.666 74.6 90.5 -70.6 -15.2 10.1 8.0 -16.8 95 96 A L < + 0 0 2 -3,-1.9 -1,-0.2 1,-0.2 -3,-0.1 -0.606 52.9 157.0 -81.9 81.9 13.5 9.5 -16.0 96 97 A T + 0 0 90 -2,-1.9 -1,-0.2 3,-0.0 -2,-0.1 0.599 20.3 120.7 -87.4 -15.3 14.8 9.2 -19.6 97 98 A G > - 0 0 18 -3,-0.2 3,-1.5 1,-0.1 4,-0.1 -0.261 62.9-134.9 -53.1 133.6 17.6 11.9 -19.7 98 99 A K G > S+ 0 0 169 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.637 96.2 79.1 -67.6 -15.6 20.9 10.2 -20.6 99 100 A Q G 3 S+ 0 0 38 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.682 87.1 64.1 -64.5 -15.6 22.8 12.2 -17.9 100 101 A W G X S+ 0 0 1 -3,-1.5 3,-1.9 2,-0.1 -12,-0.3 0.551 73.3 111.4 -84.8 -9.5 21.3 9.6 -15.6 101 102 A Q T < S+ 0 0 162 -3,-1.8 3,-0.1 1,-0.3 -3,-0.0 -0.473 83.9 21.0 -67.2 133.0 23.1 6.6 -17.2 102 103 A G T 3 S+ 0 0 52 1,-0.3 2,-0.6 -2,-0.2 -1,-0.3 0.327 92.6 122.2 92.8 -10.5 25.7 5.3 -14.7 103 104 A I < - 0 0 1 -3,-1.9 -15,-2.1 40,-0.1 -14,-0.4 -0.804 46.4-163.1 -91.1 121.5 24.0 6.8 -11.7 104 105 A R B > -M 87 0E 53 -2,-0.6 4,-1.6 -17,-0.3 3,-0.4 -0.543 35.8-109.0-100.5 166.4 23.1 4.1 -9.2 105 106 A M H > S+ 0 0 0 -19,-2.4 4,-2.5 -22,-0.3 -20,-0.2 0.846 121.3 60.9 -60.9 -32.3 20.8 3.9 -6.2 106 107 A L H > S+ 0 0 7 -22,-2.2 4,-1.8 -20,-0.3 -1,-0.2 0.897 101.4 51.4 -59.9 -42.4 24.0 3.9 -4.1 107 108 A D H 4>S+ 0 0 1 -3,-0.4 5,-2.2 -23,-0.3 6,-0.8 0.889 111.1 46.9 -65.0 -40.3 24.9 7.4 -5.5 108 109 A L H ><5S+ 0 0 0 -4,-1.6 3,-0.8 1,-0.2 49,-0.2 0.925 112.8 50.2 -66.1 -44.2 21.5 8.9 -4.6 109 110 A A H 3<5S+ 0 0 0 -4,-2.5 163,-0.5 1,-0.2 -2,-0.2 0.800 119.5 35.5 -64.6 -30.0 21.7 7.4 -1.1 110 111 A T T 3<5S- 0 0 0 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.179 111.2-107.3-113.7 15.8 25.2 8.7 -0.4 111 112 A Y T < 5S+ 0 0 3 -3,-0.8 37,-2.2 -4,-0.5 3,-0.2 0.729 86.0 114.6 69.0 26.9 25.2 12.1 -2.2 112 113 A T < + 0 0 0 -5,-2.2 32,-2.5 -6,-0.2 33,-0.4 0.169 28.1 112.3-114.7 20.1 27.5 11.0 -5.0 113 114 A A S S- 0 0 1 -6,-0.8 -1,-0.1 30,-0.2 -5,-0.1 0.704 100.2 -85.7 -65.5 -18.7 25.3 11.3 -8.1 114 115 A G S S- 0 0 0 32,-0.4 27,-1.8 -3,-0.2 26,-1.6 0.670 89.6 -30.0 120.8 27.3 27.3 14.2 -9.4 115 116 A G + 0 0 4 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.700 66.5 173.4 109.6 19.4 26.1 17.4 -7.8 116 117 A L - 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