==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-OCT-02 1MY8 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR F.MORANDI,E.CASELLI,S.MORANDI,P.J.FOCIA,J.BLAZQUEZ, . 716 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27925.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 522 72.9 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 18.7 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 . 38 5.3 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 . 196 27.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 23 3.2 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 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 . 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 . 4 6 8 2 0 4 2 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 82 0, 0.0 35,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 153.4 23.3 -20.0 34.9 2 5 A P >> - 0 0 57 0, 0.0 4,-2.4 0, 0.0 3,-0.6 -0.322 360.0-116.9 -54.5 145.0 24.2 -19.6 38.6 3 6 A Q H 3> S+ 0 0 146 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.830 112.5 60.2 -58.8 -31.5 21.1 -18.3 40.4 4 7 A Q H 3> S+ 0 0 106 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.906 109.0 42.3 -62.8 -40.9 22.8 -15.0 41.3 5 8 A I H <> S+ 0 0 1 -3,-0.6 4,-2.5 2,-0.2 5,-0.3 0.946 113.7 52.9 -70.7 -48.0 23.4 -14.2 37.6 6 9 A N H X S+ 0 0 58 -4,-2.4 4,-2.7 1,-0.2 5,-0.3 0.944 112.5 45.4 -50.4 -52.3 19.9 -15.4 36.6 7 10 A D H X S+ 0 0 38 -4,-2.9 4,-2.7 2,-0.2 5,-0.2 0.923 113.3 44.8 -62.9 -46.7 18.3 -13.2 39.3 8 11 A I H X S+ 0 0 37 -4,-2.1 4,-1.3 -5,-0.2 5,-0.3 0.924 115.6 49.1 -68.7 -37.2 20.1 -9.9 38.7 9 12 A V H >X S+ 0 0 0 -4,-2.5 4,-2.9 -5,-0.2 3,-0.6 0.980 116.4 40.3 -64.1 -51.8 19.8 -10.2 35.0 10 13 A H H 3X S+ 0 0 63 -4,-2.7 4,-2.1 -5,-0.3 -2,-0.2 0.923 113.9 52.2 -65.5 -39.4 16.0 -10.9 35.0 11 14 A R H 3< S+ 0 0 166 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.752 118.8 38.2 -66.9 -22.7 15.2 -8.5 37.8 12 15 A T H S+ 0 0 58 0, 0.0 4,-2.9 0, 0.0 -1,-0.2 0.865 112.4 54.8 -65.2 -36.6 11.5 -4.0 34.0 16 19 A L H X S+ 0 0 16 -4,-1.1 4,-2.8 2,-0.2 6,-0.2 0.927 107.3 48.7 -61.6 -47.7 13.6 -2.4 31.3 17 20 A I H X>S+ 0 0 32 -4,-2.7 5,-1.6 1,-0.2 4,-0.7 0.885 114.5 46.2 -61.7 -38.5 11.8 -4.2 28.5 18 21 A E H <5S+ 0 0 140 -4,-1.9 3,-0.4 -5,-0.2 -2,-0.2 0.939 115.0 45.4 -71.2 -44.8 8.5 -3.2 29.9 19 22 A Q H <5S+ 0 0 133 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.886 121.4 37.0 -66.0 -39.6 9.4 0.4 30.5 20 23 A Q H <5S- 0 0 49 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.478 102.7-128.5 -93.0 -1.5 11.0 1.0 27.2 21 24 A K T <5 - 0 0 165 -4,-0.7 -3,-0.2 -3,-0.4 -4,-0.1 0.918 39.2-179.1 52.5 48.7 8.6 -1.2 25.3 22 25 A I < - 0 0 8 -5,-1.6 -1,-0.2 -6,-0.2 3,-0.1 -0.665 21.8-152.5 -80.2 126.1 11.4 -3.2 23.7 23 26 A P S S+ 0 0 27 0, 0.0 19,-2.9 0, 0.0 2,-0.3 0.918 73.7 0.8 -66.6 -42.3 10.1 -5.9 21.3 24 27 A G E +A 41 0A 1 17,-0.3 314,-1.7 19,-0.1 2,-0.3 -0.995 64.4 179.2-149.1 148.4 13.0 -8.2 21.6 25 28 A M E -AB 40 337A 0 15,-2.2 15,-2.5 -2,-0.3 2,-0.4 -0.998 11.8-165.7-151.9 147.6 16.3 -8.4 23.5 26 29 A A E -AB 39 336A 0 310,-2.5 310,-3.1 -2,-0.3 2,-0.3 -0.994 13.0-173.2-130.6 141.2 19.3 -10.7 24.0 27 30 A V E -AB 38 335A 0 11,-2.6 11,-2.4 -2,-0.4 2,-0.4 -0.984 7.4-167.4-134.6 143.0 21.8 -10.3 26.9 28 31 A A E -AB 37 334A 0 306,-2.0 306,-2.3 -2,-0.3 2,-0.5 -0.996 4.4-164.0-127.7 131.7 25.1 -12.1 27.6 29 32 A V E -AB 36 333A 0 7,-2.4 7,-2.2 -2,-0.4 2,-0.7 -0.979 7.8-153.6-113.6 130.9 26.9 -11.8 30.8 30 33 A I E +AB 35 332A 0 302,-2.8 302,-2.3 -2,-0.5 2,-0.5 -0.942 20.3 179.9-102.8 116.8 30.5 -12.9 30.9 31 34 A Y E > -A 34 0A 49 3,-2.7 3,-2.3 -2,-0.7 300,-0.2 -0.988 68.8 -14.5-125.6 125.6 31.3 -14.0 34.4 32 35 A Q T 3 S- 0 0 120 297,-0.5 299,-0.2 -2,-0.5 -1,-0.2 0.868 131.1 -55.7 49.1 37.4 34.7 -15.2 35.4 33 36 A G T 3 S+ 0 0 27 297,-1.8 -1,-0.3 1,-0.2 298,-0.1 0.311 116.0 108.6 85.8 -11.3 35.3 -15.5 31.7 34 37 A K E < -A 31 0A 133 -3,-2.3 -3,-2.7 296,-0.1 2,-0.3 -0.796 64.0-124.0-103.8 143.9 32.3 -17.8 30.9 35 38 A P E -A 30 0A 43 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.641 19.6-171.4 -90.7 142.8 29.2 -16.6 29.0 36 39 A Y E -A 29 0A 52 -7,-2.2 -7,-2.4 -2,-0.3 2,-0.3 -0.999 16.3-149.3-127.7 129.9 25.6 -16.9 30.2 37 40 A Y E +A 28 0A 59 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.784 16.4 178.8-109.7 150.2 22.8 -16.0 27.7 38 41 A F E -A 27 0A 15 -11,-2.4 -11,-2.6 -2,-0.3 2,-0.3 -0.999 4.7-175.5-143.4 136.4 19.3 -14.6 28.1 39 42 A T E +A 26 0A 53 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.987 2.5 179.0-138.7 152.1 16.6 -13.8 25.5 40 43 A W E -A 25 0A 38 -15,-2.5 -15,-2.2 -2,-0.3 11,-0.1 -0.990 42.2 -15.8-144.7 148.5 13.2 -12.2 25.5 41 44 A G E S-A 24 0A 36 -2,-0.3 10,-2.2 -17,-0.2 2,-0.4 -0.089 86.8 -14.9 70.4-150.9 10.5 -11.3 23.1 42 45 A Y E -I 50 0B 110 -19,-2.9 3,-0.2 8,-0.3 296,-0.2 -0.826 19.0-177.1-115.3 135.7 10.4 -11.0 19.4 43 46 A A E S+ 0 0 7 6,-2.3 155,-2.8 -2,-0.4 2,-0.3 0.764 99.9 19.2 -85.0 -31.1 12.9 -10.7 16.6 44 47 A D E > -I 49 0B 17 5,-1.8 5,-1.8 153,-0.2 4,-0.4 -0.904 68.0-169.6-142.1 107.6 9.9 -10.3 14.1 45 48 A I T > 5S+ 0 0 85 -2,-0.3 3,-1.1 -3,-0.2 -1,-0.1 0.937 86.6 49.0 -64.8 -49.3 6.6 -9.2 15.6 46 49 A A T 3 5S+ 0 0 87 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.885 118.3 38.5 -59.2 -44.8 4.5 -9.9 12.6 47 50 A K T 3 5S- 0 0 147 2,-0.1 -1,-0.3 1,-0.0 -2,-0.2 0.364 106.7-126.2 -89.3 6.3 5.8 -13.3 11.9 48 51 A K T < 5 + 0 0 157 -3,-1.1 -3,-0.2 -4,-0.4 -2,-0.1 0.780 50.5 161.2 54.8 33.8 5.9 -14.2 15.7 49 52 A Q E < -I 44 0B 97 -5,-1.8 -6,-2.3 1,-0.0 -5,-1.8 -0.746 31.0-137.4 -88.1 125.9 9.6 -15.1 15.5 50 53 A P E -I 42 0B 73 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.376 20.0-102.9 -78.8 160.1 11.3 -15.1 18.9 51 54 A V + 0 0 4 -10,-2.2 2,-0.2 -26,-0.1 -26,-0.1 -0.663 49.7 173.9 -76.2 136.3 14.7 -13.8 19.8 52 55 A T > - 0 0 43 -2,-0.4 3,-1.3 143,-0.1 172,-0.3 -0.752 51.0 -91.1-131.7-178.4 17.1 -16.7 20.2 53 56 A Q T 3 S+ 0 0 69 1,-0.3 172,-1.0 -2,-0.2 171,-0.2 0.595 127.6 53.2 -72.1 -8.9 20.9 -17.0 20.7 54 57 A Q T 3 S+ 0 0 93 169,-0.1 -1,-0.3 170,-0.1 2,-0.2 0.383 79.8 119.7-104.6 -0.2 21.1 -17.1 16.9 55 58 A T < - 0 0 3 -3,-1.3 169,-0.4 141,-0.1 2,-0.4 -0.466 59.1-135.3 -68.6 135.1 19.2 -13.9 16.2 56 59 A L B -j 196 0C 1 139,-3.0 141,-2.3 136,-0.2 2,-0.3 -0.785 22.5-172.5 -92.6 134.8 21.2 -11.2 14.4 57 60 A F E -K 222 0D 1 165,-2.7 165,-2.0 -2,-0.4 2,-0.5 -0.914 31.4-109.5-121.3 148.6 20.9 -7.7 15.6 58 61 A E E -K 221 0D 3 -2,-0.3 163,-0.2 163,-0.2 279,-0.2 -0.696 25.5-159.1 -76.4 128.7 22.2 -4.5 14.0 59 62 A L > - 0 0 0 161,-2.8 3,-2.0 -2,-0.5 262,-0.2 0.644 17.2-171.1 -82.3 -17.2 25.1 -3.3 16.3 60 63 A G G > - 0 0 0 160,-0.6 3,-2.4 158,-0.5 160,-0.4 -0.322 69.9 -2.3 59.7-141.3 25.0 0.2 15.1 61 64 A S G > S+ 0 0 15 254,-0.4 3,-1.9 1,-0.3 4,-0.3 0.593 116.4 81.6 -61.9 -10.3 28.0 2.2 16.5 62 65 A V G X> S+ 0 0 0 -3,-2.0 3,-1.7 1,-0.3 4,-0.7 0.774 79.2 75.0 -65.9 -17.7 29.3 -0.8 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.4 4,-2.2 1,-0.3 3,-0.8 0.834 78.1 72.4 -58.9 -30.1 30.7 -1.6 15.0 64 67 A K H <> S+ 0 0 0 -3,-1.9 4,-2.5 153,-0.4 -1,-0.3 0.768 88.5 60.7 -58.3 -25.0 33.3 1.1 15.6 65 68 A T H <> S+ 0 0 0 -3,-1.7 4,-2.1 -4,-0.3 -1,-0.3 0.878 105.2 47.3 -69.2 -36.5 34.9 -1.2 18.1 66 69 A F H S+ 0 0 2 -4,-1.7 5,-2.2 2,-0.2 6,-0.9 0.872 110.5 48.9 -68.0 -36.3 46.8 -3.0 10.5 75 78 A I H ><5S+ 0 0 11 -4,-2.0 3,-1.8 1,-0.2 -2,-0.2 0.947 110.3 50.4 -65.7 -47.9 49.2 -1.0 12.8 76 79 A A H 3<5S+ 0 0 19 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.852 107.5 54.2 -59.1 -35.4 50.5 -4.1 14.4 77 80 A R T 3<5S- 0 0 106 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.576 115.0-118.9 -74.2 -9.3 51.1 -5.6 10.9 78 81 A G T < 5S+ 0 0 64 -3,-1.8 -3,-0.2 -4,-0.4 -2,-0.1 0.645 82.0 120.3 79.2 15.5 53.2 -2.5 10.0 79 82 A E S - 0 0 64 -2,-0.3 3,-1.7 4,-0.1 22,-0.3 -0.992 19.7-134.1-132.5 139.5 50.9 4.1 11.6 82 85 A L T 3 S+ 0 0 9 -2,-0.4 22,-2.3 1,-0.3 23,-0.3 0.734 108.6 60.0 -65.8 -20.2 48.5 6.3 13.6 83 86 A S T 3 S+ 0 0 28 576,-0.3 -1,-0.3 20,-0.2 575,-0.1 0.555 82.3 110.6 -81.9 -5.8 51.1 9.1 13.3 84 87 A D S < S- 0 0 7 -3,-1.7 19,-2.1 1,-0.1 20,-0.3 -0.385 77.3-111.6 -69.3 141.6 50.8 9.0 9.4 85 88 A P B > -M 102 0E 56 0, 0.0 3,-1.5 0, 0.0 4,-0.5 -0.463 23.6-119.9 -71.8 151.0 49.2 11.9 7.7 86 89 A T G >> S+ 0 0 0 15,-2.8 3,-1.5 12,-0.3 4,-0.7 0.860 111.2 64.9 -57.5 -35.8 45.8 11.1 6.2 87 90 A T G 34 S+ 0 0 48 14,-0.3 -1,-0.3 1,-0.3 6,-0.1 0.693 83.7 73.1 -64.8 -19.2 47.2 12.2 2.8 88 91 A K G <4 S+ 0 0 116 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.844 109.6 32.4 -62.4 -31.2 49.7 9.3 2.8 89 92 A Y T <4 S+ 0 0 28 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.494 130.3 34.7-103.1 -7.7 46.7 7.0 2.1 90 93 A W >< + 0 0 19 -4,-0.7 3,-2.2 3,-0.1 -1,-0.2 -0.631 63.6 175.1-146.5 76.8 44.6 9.3 0.1 91 94 A P T 3 S+ 0 0 81 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.773 76.0 70.6 -55.9 -27.5 47.0 11.5 -2.0 92 95 A E T 3 S+ 0 0 102 1,-0.2 2,-1.9 -3,-0.1 3,-0.2 0.585 73.3 91.6 -68.1 -11.2 43.9 13.0 -3.7 93 96 A L < + 0 0 2 -3,-2.2 -1,-0.2 1,-0.2 -3,-0.1 -0.587 48.6 148.5 -84.1 77.6 43.1 14.8 -0.5 94 97 A T + 0 0 102 -2,-1.9 -1,-0.2 3,-0.0 5,-0.1 0.536 19.8 121.0 -92.2 -8.4 45.1 17.9 -1.4 95 98 A A > - 0 0 23 -3,-0.2 3,-1.8 1,-0.1 4,-0.2 -0.322 68.5-125.6 -59.6 139.3 43.0 20.6 0.3 96 99 A K G > S+ 0 0 192 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.704 101.6 73.0 -63.8 -20.1 45.3 22.4 2.8 97 100 A Q G 3 S+ 0 0 41 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.739 90.1 64.6 -67.5 -16.7 43.1 21.9 5.8 98 101 A W G X S+ 0 0 1 -3,-1.8 3,-2.3 2,-0.1 -12,-0.3 0.632 72.1 107.7 -80.9 -13.3 44.3 18.3 5.8 99 102 A N T < S+ 0 0 143 -3,-1.6 3,-0.1 1,-0.3 -5,-0.0 -0.477 89.2 18.8 -64.6 121.5 47.9 19.2 6.4 100 103 A G T 3 S+ 0 0 39 -2,-0.3 2,-0.7 1,-0.3 -1,-0.3 0.365 92.2 120.7 101.2 -9.8 48.4 18.1 10.0 101 104 A I < - 0 0 1 -3,-2.3 -15,-2.8 40,-0.0 -14,-0.3 -0.831 44.1-170.8 -94.5 115.5 45.5 15.6 10.2 102 105 A T B > -M 85 0E 22 -2,-0.7 4,-1.8 -17,-0.3 5,-0.2 -0.476 40.4-102.8-101.4 169.3 46.7 12.1 11.0 103 106 A L H > S+ 0 0 0 -19,-2.1 4,-2.7 -22,-0.3 5,-0.2 0.860 122.4 60.9 -59.0 -33.7 45.1 8.7 11.1 104 107 A L H > S+ 0 0 6 -22,-2.3 4,-1.7 -20,-0.3 6,-0.3 0.944 102.8 50.1 -57.3 -46.8 45.1 9.1 14.9 105 108 A H H 4>S+ 0 0 23 -23,-0.3 5,-1.9 1,-0.2 6,-0.7 0.910 112.3 47.4 -59.5 -41.9 42.8 12.2 14.6 106 109 A L H ><5S+ 0 0 0 -4,-1.8 3,-1.0 1,-0.2 -1,-0.2 0.946 111.5 49.7 -64.7 -45.3 40.4 10.3 12.3 107 110 A A H 3<5S+ 0 0 0 -4,-2.7 160,-0.6 1,-0.2 -1,-0.2 0.777 118.1 38.9 -63.8 -27.2 40.2 7.3 14.6 108 111 A T T 3<5S- 0 0 0 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.195 108.7-112.4-112.8 13.2 39.5 9.3 17.7 109 112 A Y T < 5S+ 0 0 2 -3,-1.0 37,-2.2 -4,-0.4 4,-0.2 0.734 84.6 116.5 64.5 27.0 37.2 12.1 16.4 110 113 A T < + 0 0 0 -5,-1.9 32,-3.2 -6,-0.3 33,-0.4 0.125 29.0 110.8-111.5 22.1 39.8 14.8 17.0 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.1 30,-0.2 -5,-0.1 0.676 101.0 -82.6 -72.5 -17.5 40.4 16.0 13.4 112 115 A G S S- 0 0 0 32,-0.4 26,-2.1 -3,-0.2 27,-1.4 0.640 90.0 -34.9 123.2 28.9 38.8 19.3 14.0 113 116 A G + 0 0 15 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.791 66.9 176.7 102.5 29.5 35.1 18.9 13.7 114 117 A L - 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