==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-NOV-04 1XX2 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTER CLOACAE; . AUTHOR J.R.KNOX,T.SUN . 718 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30347.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 505 70.3 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 18.8 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 . 37 5.2 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 . 194 27.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 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 5 0 2 2 2 0 4 2 2 2 2 0 0 0 1 1 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 7 8 2 0 3 4 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 . 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 2 A P 0 0 151 0, 0.0 358,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 99.9 46.5 34.8 40.1 2 3 A V - 0 0 45 1,-0.1 2,-0.1 356,-0.1 357,-0.0 0.044 360.0-118.5 -34.2 127.5 43.5 36.7 41.5 3 4 A S >> - 0 0 51 1,-0.1 4,-1.9 2,-0.0 3,-0.6 -0.416 12.1-123.2 -73.2 149.9 41.6 34.5 43.9 4 5 A E H 3> S+ 0 0 114 1,-0.3 4,-1.8 2,-0.2 -1,-0.1 0.883 115.5 45.8 -60.4 -40.9 38.0 33.7 43.1 5 6 A K H 3> S+ 0 0 168 1,-0.2 4,-0.6 2,-0.2 -1,-0.3 0.595 110.4 55.2 -81.1 -8.4 37.0 35.0 46.5 6 7 A Q H <> S+ 0 0 108 -3,-0.6 4,-2.2 2,-0.2 -2,-0.2 0.770 106.2 50.2 -89.0 -31.0 39.2 38.0 45.9 7 8 A L H X S+ 0 0 2 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.894 109.2 52.0 -70.9 -41.8 37.4 38.8 42.7 8 9 A A H X S+ 0 0 35 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.834 109.7 50.8 -63.5 -31.7 34.1 38.5 44.4 9 10 A E H X S+ 0 0 118 -4,-0.6 4,-2.5 2,-0.2 -2,-0.2 0.949 108.3 49.9 -71.4 -49.0 35.4 41.0 47.0 10 11 A V H X S+ 0 0 39 -4,-2.2 4,-1.1 1,-0.2 5,-0.2 0.939 111.6 48.7 -54.7 -52.5 36.5 43.6 44.5 11 12 A V H >X S+ 0 0 1 -4,-2.3 4,-2.8 1,-0.2 3,-0.7 0.917 112.3 47.0 -55.7 -49.4 33.2 43.5 42.6 12 13 A A H 3X S+ 0 0 32 -4,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.901 109.4 54.3 -61.2 -43.1 31.1 43.9 45.8 13 14 A N H 3< S+ 0 0 104 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.670 116.6 37.3 -66.8 -18.8 33.2 46.7 47.2 14 15 A T H S+ 0 0 67 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.798 112.1 54.8 -70.5 -20.4 28.5 51.8 47.2 18 19 A L H X S+ 0 0 19 -4,-0.8 4,-2.5 2,-0.2 -2,-0.2 0.938 107.5 48.2 -73.3 -46.7 27.6 52.6 43.6 19 20 A M H <>S+ 0 0 25 -4,-2.5 5,-1.8 1,-0.2 4,-0.4 0.796 113.2 48.2 -64.9 -28.9 24.0 51.3 44.0 20 21 A K H <5S+ 0 0 175 -4,-1.5 3,-0.3 -5,-0.2 -1,-0.2 0.869 114.9 43.5 -80.6 -36.9 23.5 53.2 47.2 21 22 A A H <5S+ 0 0 76 -4,-1.7 -2,-0.2 1,-0.2 -3,-0.2 0.846 122.4 38.5 -76.4 -31.7 24.9 56.5 45.9 22 23 A Q T <5S- 0 0 66 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.348 104.8-122.9-102.0 7.3 23.0 56.3 42.6 23 24 A S T 5 + 0 0 96 -4,-0.4 -3,-0.2 -3,-0.3 -4,-0.1 0.910 44.9 175.1 52.0 50.0 19.8 54.8 43.9 24 25 A V < - 0 0 10 -5,-1.8 -1,-0.2 -6,-0.2 317,-0.1 -0.808 23.1-158.1 -93.9 116.4 20.0 51.7 41.6 25 26 A P - 0 0 29 0, 0.0 19,-2.7 0, 0.0 2,-0.3 0.863 70.0 -7.6 -56.1 -48.9 17.3 49.1 42.2 26 27 A G E -A 43 0A 0 17,-0.3 314,-1.4 19,-0.1 2,-0.3 -0.984 58.7-172.6-152.2 160.1 19.1 46.1 40.7 27 28 A M E -AB 42 339A 0 15,-2.6 15,-3.0 -2,-0.3 2,-0.4 -0.934 11.8-157.1-161.2 135.0 22.2 45.2 38.8 28 29 A A E -AB 41 338A 0 310,-2.3 310,-2.7 -2,-0.3 2,-0.4 -0.932 21.2-171.1-110.6 134.6 23.7 42.2 37.1 29 30 A V E -AB 40 337A 0 11,-3.4 11,-2.9 -2,-0.4 2,-0.4 -0.982 10.6-172.0-132.3 139.4 27.4 42.1 36.6 30 31 A A E -AB 39 336A 0 306,-2.2 306,-2.7 -2,-0.4 2,-0.5 -0.998 3.4-167.0-133.5 130.1 29.8 39.9 34.7 31 32 A V E -AB 38 335A 0 7,-2.4 7,-2.2 -2,-0.4 2,-0.6 -0.976 10.7-150.0-117.5 126.3 33.5 39.9 34.8 32 33 A I E +AB 37 334A 1 302,-2.9 302,-1.8 -2,-0.5 2,-0.4 -0.872 26.2 166.7 -98.2 122.8 35.6 38.0 32.2 33 34 A Y E > -AB 36 333A 27 3,-2.8 3,-0.8 -2,-0.6 300,-0.2 -0.973 61.1 -16.1-143.4 121.6 38.9 36.9 33.6 34 35 A Q T 3 S- 0 0 132 298,-0.5 -1,-0.1 -2,-0.4 299,-0.1 0.937 128.9 -45.1 49.3 60.2 41.4 34.4 32.2 35 36 A G T 3 S+ 0 0 61 297,-0.6 -1,-0.3 1,-0.1 298,-0.1 0.630 119.3 110.0 64.5 15.9 38.9 32.8 29.7 36 37 A K E < -A 33 0A 107 -3,-0.8 -3,-2.8 2,-0.0 2,-0.4 -0.974 60.6-140.8-136.6 132.2 36.2 32.6 32.3 37 38 A P E -A 32 0A 26 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.705 17.2-166.7 -85.1 125.1 32.9 34.4 32.9 38 39 A H E -A 31 0A 17 -7,-2.2 -7,-2.4 -2,-0.4 2,-0.4 -0.970 7.7-153.4-118.3 120.2 32.0 35.3 36.5 39 40 A Y E +A 30 0A 68 -2,-0.5 2,-0.4 -9,-0.2 -9,-0.2 -0.752 15.2 176.2-100.8 140.3 28.5 36.4 37.3 40 41 A Y E -A 29 0A 39 -11,-2.9 -11,-3.4 -2,-0.4 2,-0.4 -0.992 8.4-166.6-139.9 126.6 27.3 38.6 40.2 41 42 A T E -A 28 0A 59 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.932 5.9-177.0-120.6 142.4 23.7 39.8 40.8 42 43 A F E -A 27 0A 44 -15,-3.0 -15,-2.6 -2,-0.4 -2,-0.0 -0.974 37.8 -19.0-137.6 149.3 22.4 42.5 43.1 43 44 A G E S-A 26 0A 38 -2,-0.3 10,-1.8 -17,-0.3 2,-0.4 -0.085 86.4 -25.7 68.2-155.4 19.1 43.9 44.1 44 45 A K E -I 52 0B 87 -19,-2.7 3,-0.2 8,-0.2 296,-0.2 -0.836 26.9-171.6-110.1 140.0 15.6 43.9 42.7 45 46 A A E S+ 0 0 6 6,-3.2 155,-2.3 -2,-0.4 2,-0.4 0.781 92.3 23.7 -91.5 -34.6 14.3 43.4 39.1 46 47 A D E >> -I 51 0B 28 5,-1.7 5,-1.7 153,-0.2 4,-0.7 -0.940 66.3-169.0-136.6 108.0 10.7 44.3 40.0 47 48 A I T 45S+ 0 0 92 -2,-0.4 3,-0.2 -3,-0.2 -1,-0.1 0.929 88.9 43.7 -64.3 -47.6 10.2 46.4 43.1 48 49 A A T 45S+ 0 0 98 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.938 121.9 38.0 -64.5 -48.6 6.4 45.9 43.3 49 50 A A T 45S- 0 0 56 2,-0.1 -1,-0.2 1,-0.0 -2,-0.2 0.501 104.6-133.3 -81.7 -3.6 6.5 42.1 42.5 50 51 A N T <5 + 0 0 100 -4,-0.7 -3,-0.2 1,-0.2 -2,-0.1 0.879 44.3 164.5 52.4 44.6 9.6 41.8 44.6 51 52 A K E < -I 46 0B 92 -5,-1.7 -6,-3.2 1,-0.0 -5,-1.7 -0.813 30.6-133.4 -94.4 126.1 11.4 39.8 42.0 52 53 A P E -I 44 0B 75 0, 0.0 2,-0.4 0, 0.0 -8,-0.2 -0.340 24.3 -99.7 -75.9 159.0 15.2 39.5 42.5 53 54 A V + 0 0 7 -10,-1.8 -12,-0.1 -26,-0.1 -26,-0.0 -0.657 49.4 174.7 -79.9 133.8 17.8 40.0 39.7 54 55 A T > - 0 0 41 -2,-0.4 3,-2.0 143,-0.2 172,-0.3 -0.833 48.9 -94.9-132.9 170.3 19.1 36.8 38.3 55 56 A P T 3 S+ 0 0 37 0, 0.0 172,-0.9 0, 0.0 -2,-0.0 0.603 126.3 50.6 -62.4 -11.4 21.4 35.6 35.5 56 57 A Q T 3 S+ 0 0 83 169,-0.1 2,-0.2 170,-0.1 141,-0.1 0.412 81.5 121.7-105.3 -0.5 18.2 35.2 33.3 57 58 A T < - 0 0 6 -3,-2.0 169,-0.5 141,-0.1 2,-0.4 -0.427 59.8-133.3 -64.6 130.6 16.9 38.6 34.1 58 59 A L B -j 198 0C 0 139,-2.6 141,-2.1 -2,-0.2 2,-0.3 -0.748 24.1-175.0 -93.0 133.3 16.4 40.7 30.9 59 60 A F E -K 224 0D 1 165,-3.1 165,-2.0 -2,-0.4 2,-0.5 -0.866 30.1-112.8-121.4 155.2 17.6 44.3 30.7 60 61 A E E -K 223 0D 3 -2,-0.3 163,-0.2 163,-0.2 279,-0.2 -0.779 22.0-160.1 -88.1 129.2 17.2 46.9 28.0 61 62 A L > - 0 0 0 161,-2.7 3,-1.8 -2,-0.5 262,-0.2 0.656 16.1-172.9 -83.6 -18.4 20.6 47.6 26.4 62 63 A G G > S+ 0 0 0 158,-0.6 3,-2.2 160,-0.5 160,-0.4 -0.362 71.4 2.5 58.7-135.3 19.7 50.9 24.9 63 64 A S G > S+ 0 0 18 254,-0.4 3,-2.0 1,-0.3 -1,-0.3 0.589 116.4 77.3 -61.2 -14.9 22.6 52.2 22.8 64 65 A I G X> S+ 0 0 0 -3,-1.8 3,-1.9 1,-0.3 4,-0.6 0.717 77.7 79.9 -67.3 -15.4 24.8 49.1 23.3 65 66 A S H X> S+ 0 0 1 -3,-2.2 4,-1.6 1,-0.3 3,-0.8 0.768 77.5 72.2 -57.4 -27.4 22.3 47.7 20.7 66 67 A K H <> S+ 0 0 0 -3,-2.0 4,-2.3 153,-0.4 -1,-0.3 0.741 85.0 63.3 -62.8 -24.6 24.5 49.5 18.2 67 68 A T H <> S+ 0 0 0 -3,-1.9 4,-1.7 202,-0.2 -1,-0.2 0.839 104.5 47.8 -70.1 -30.3 27.4 47.0 18.7 68 69 A F H S+ 0 0 3 -4,-1.9 5,-1.2 2,-0.2 6,-1.0 0.895 109.9 47.1 -65.0 -38.9 27.1 41.8 5.4 77 78 A I H ><5S+ 0 0 32 -4,-2.0 3,-1.8 1,-0.2 -2,-0.2 0.941 108.4 55.2 -65.1 -47.1 30.3 43.5 4.2 78 79 A A H 3<5S+ 0 0 39 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.765 106.6 52.4 -58.3 -25.2 32.3 40.2 4.7 79 80 A R T 3<5S- 0 0 106 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.562 114.7-116.2 -86.3 -11.9 29.7 38.4 2.5 80 81 A G T < 5S+ 0 0 66 -3,-1.8 -3,-0.2 -4,-0.5 -2,-0.1 0.320 84.7 117.6 93.3 -8.3 30.1 40.9 -0.3 81 82 A E S - 0 0 38 -2,-0.3 3,-1.8 4,-0.1 22,-0.3 -0.994 20.0-134.8-132.4 133.7 30.6 47.9 0.7 84 85 A L T 3 S+ 0 0 22 -2,-0.4 22,-2.4 1,-0.3 21,-0.5 0.815 107.3 54.5 -58.2 -31.9 31.3 50.8 3.1 85 86 A D T 3 S+ 0 0 116 20,-0.2 -1,-0.3 19,-0.2 2,-0.0 0.475 85.0 116.2 -82.9 -0.5 32.3 53.1 0.2 86 87 A D S < S- 0 0 29 -3,-1.8 19,-2.2 1,-0.1 20,-0.3 -0.331 73.9-108.0 -66.4 147.9 28.9 52.4 -1.5 87 88 A A B >> -M 104 0E 44 17,-0.2 3,-1.4 1,-0.1 4,-0.5 -0.504 18.5-127.8 -76.3 146.0 26.6 55.4 -1.9 88 89 A V H >> S+ 0 0 0 15,-1.8 4,-1.4 12,-0.3 3,-1.4 0.876 108.2 64.1 -59.7 -35.9 23.5 55.4 0.3 89 90 A T H 34 S+ 0 0 54 14,-0.3 -1,-0.3 11,-0.3 6,-0.1 0.638 86.2 72.5 -66.1 -12.0 21.3 55.9 -2.8 90 91 A R H <4 S+ 0 0 160 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.873 110.2 30.0 -69.3 -33.6 22.4 52.5 -4.0 91 92 A Y H << S+ 0 0 17 -3,-1.4 -2,-0.2 -4,-0.5 -1,-0.2 0.647 132.3 33.9 -99.9 -18.3 20.3 50.9 -1.4 92 93 A W >< + 0 0 14 -4,-1.4 3,-1.7 3,-0.1 -1,-0.2 -0.657 65.4 173.1-137.7 78.8 17.5 53.5 -1.1 93 94 A P T 3 S+ 0 0 86 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.682 72.0 70.9 -59.5 -22.6 17.1 55.0 -4.6 94 95 A Q T 3 S+ 0 0 94 1,-0.2 2,-2.2 2,-0.1 3,-0.1 0.663 72.2 94.7 -71.7 -14.6 14.1 57.1 -3.6 95 96 A L < + 0 0 2 -3,-1.7 -1,-0.2 1,-0.2 -3,-0.1 -0.512 49.5 156.3 -78.1 78.2 16.4 59.3 -1.5 96 97 A T + 0 0 96 -2,-2.2 -1,-0.2 3,-0.0 5,-0.1 0.554 17.7 124.6 -86.0 -11.0 16.8 61.9 -4.4 97 98 A G > - 0 0 16 -3,-0.1 3,-2.1 1,-0.1 4,-0.3 -0.203 65.0-128.6 -53.2 139.0 17.8 65.1 -2.6 98 99 A K G > S+ 0 0 172 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.735 105.2 69.3 -61.8 -21.3 21.1 66.6 -3.9 99 100 A Q G 3 S+ 0 0 48 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.594 90.8 62.1 -73.4 -10.8 22.4 66.7 -0.3 100 101 A W G X S+ 0 0 3 -3,-2.1 3,-1.5 2,-0.1 2,-0.4 0.542 77.7 107.9 -90.3 -7.5 22.6 62.9 -0.3 101 102 A Q T < S+ 0 0 144 -3,-1.3 3,-0.1 -4,-0.3 -5,-0.0 -0.548 84.6 18.6 -73.8 126.6 25.1 62.9 -3.1 102 103 A G T 3 S+ 0 0 60 -2,-0.4 2,-0.5 1,-0.3 -1,-0.3 0.325 91.3 125.4 98.3 -9.6 28.5 62.0 -1.8 103 104 A I < - 0 0 3 -3,-1.5 -15,-1.8 3,-0.0 -1,-0.3 -0.740 44.3-160.3 -87.6 129.9 27.2 60.4 1.4 104 105 A R B > -M 87 0E 64 -2,-0.5 4,-1.4 -17,-0.2 -17,-0.2 -0.533 33.3-107.8-104.8 170.8 28.5 56.8 1.8 105 106 A M H > S+ 0 0 0 -19,-2.2 4,-2.4 -21,-0.5 5,-0.2 0.884 119.1 60.3 -64.5 -36.4 27.4 53.8 3.9 106 107 A L H > S+ 0 0 18 -22,-2.4 4,-2.2 -20,-0.3 6,-0.2 0.899 102.0 52.2 -56.0 -42.7 30.5 54.4 6.1 107 108 A D H >>S+ 0 0 1 -23,-0.3 5,-1.6 2,-0.2 6,-0.8 0.877 108.7 49.2 -63.4 -41.7 29.2 57.9 7.0 108 109 A L H ><5S+ 0 0 0 -4,-1.4 3,-0.8 1,-0.2 -1,-0.2 0.950 114.3 46.5 -62.9 -45.9 25.8 56.6 8.1 109 110 A A H 3<5S+ 0 0 0 -4,-2.4 160,-0.5 1,-0.2 -2,-0.2 0.807 119.3 38.5 -67.6 -31.0 27.5 53.9 10.2 110 111 A T H 3<5S- 0 0 0 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.246 108.2-111.0-109.4 16.0 30.1 56.2 11.8 111 112 A Y T <<5S+ 0 0 2 -3,-0.8 37,-2.1 -4,-0.7 3,-0.3 0.709 84.5 115.8 67.4 24.8 28.1 59.4 12.4 112 113 A T < + 0 0 0 -5,-1.6 32,-2.4 -6,-0.2 33,-0.5 0.232 31.9 107.6-109.3 15.0 30.0 61.4 9.8 113 114 A A S S- 0 0 1 -6,-0.8 -1,-0.2 30,-0.2 -5,-0.1 0.716 100.2 -87.6 -62.5 -25.2 27.1 62.2 7.3 114 115 A G S S- 0 0 1 32,-0.4 26,-1.8 -3,-0.3 27,-1.5 0.687 85.6 -31.1 123.6 29.8 27.0 65.8 8.4 115 116 A G + 0 0 4 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.733 65.6 173.0 107.2 19.7 24.7 66.4 11.3 116 117 A L - 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