==== 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 25-JUL-03 1Q2Q . COMPND 2 MOLECULE: CLASS C BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTER CLOACAE; . AUTHOR M.NUKAGA,A.M.VENKATESAN,T.S.MANSOUR,A.HUJER,R.A.BONOMO,J.R.K . 359 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15090.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 255 71.0 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 . 66 18.4 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 . 18 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 98 27.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 1 1 1 0 2 0 2 1 1 1 0 1 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 . 2 4 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 0 161 0, 0.0 358,-0.1 0, 0.0 359,-0.1 0.000 360.0 360.0 360.0 68.5 32.8 2.1 35.8 2 3 A V - 0 0 32 357,-0.2 2,-0.1 356,-0.1 357,-0.0 -0.326 360.0-125.9 -55.0 132.5 31.2 5.5 36.1 3 4 A S > - 0 0 43 1,-0.1 4,-2.7 -2,-0.0 5,-0.2 -0.361 17.4-112.4 -79.5 161.5 28.1 5.5 38.4 4 5 A E H > S+ 0 0 105 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.874 119.8 56.2 -58.5 -35.4 24.7 6.7 37.5 5 6 A K H > S+ 0 0 152 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.921 109.3 44.3 -58.9 -48.6 25.2 9.5 40.0 6 7 A Q H > S+ 0 0 100 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.877 111.3 54.0 -65.0 -40.7 28.4 10.6 38.3 7 8 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.922 106.4 52.4 -61.1 -42.2 26.7 10.3 34.8 8 9 A A H X S+ 0 0 40 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.879 110.3 49.2 -59.6 -39.9 23.9 12.5 36.0 9 10 A E H X S+ 0 0 107 -4,-1.6 4,-3.0 2,-0.2 -2,-0.2 0.917 109.8 50.3 -65.1 -46.4 26.5 15.1 37.1 10 11 A V H X S+ 0 0 34 -4,-2.7 4,-1.3 2,-0.2 5,-0.2 0.917 112.4 47.1 -58.9 -42.2 28.3 15.1 33.9 11 12 A V H >X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 3,-0.7 0.981 116.2 43.1 -66.7 -50.9 25.2 15.5 31.9 12 13 A A H 3X S+ 0 0 33 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.924 113.0 52.3 -59.2 -43.5 23.9 18.4 34.0 13 14 A N H 3< S+ 0 0 113 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.735 117.8 39.1 -67.5 -22.3 27.3 20.1 34.2 14 15 A T H S+ 0 0 74 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.899 114.8 54.3 -61.2 -37.1 26.1 25.8 30.6 18 19 A L H X S+ 0 0 21 -4,-1.3 4,-2.3 2,-0.2 6,-0.2 0.948 107.4 49.3 -61.2 -47.7 25.4 24.9 27.0 19 20 A M H <>S+ 0 0 23 -4,-3.1 5,-2.2 1,-0.2 4,-0.5 0.894 113.3 47.0 -62.9 -37.2 21.7 25.9 27.3 20 21 A K H ><5S+ 0 0 182 -4,-1.9 3,-0.8 -5,-0.3 -2,-0.2 0.950 114.4 45.2 -66.4 -50.0 22.7 29.2 28.8 21 22 A A H 3<5S+ 0 0 75 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.834 120.8 39.1 -65.9 -30.0 25.3 30.1 26.3 22 23 A Q T 3<5S- 0 0 63 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.282 105.9-121.3-103.7 6.9 23.2 29.1 23.3 23 24 A S T < 5 + 0 0 99 -3,-0.8 -3,-0.2 -4,-0.5 -4,-0.1 0.905 48.8 170.7 56.5 45.2 19.9 30.4 24.6 24 25 A V < - 0 0 9 -5,-2.2 -1,-0.2 -6,-0.2 317,-0.1 -0.764 24.3-162.8 -91.2 118.0 18.2 27.0 24.4 25 26 A P S S+ 0 0 27 0, 0.0 19,-2.3 0, 0.0 2,-0.3 0.897 70.2 6.5 -66.7 -41.1 14.8 26.9 26.1 26 27 A G E -A 43 0A 0 17,-0.3 314,-1.7 19,-0.1 2,-0.3 -0.995 58.3-177.4-148.1 145.8 14.5 23.1 26.4 27 28 A M E -AB 42 339A 0 15,-2.3 15,-2.5 -2,-0.3 2,-0.4 -0.996 9.9-162.1-143.3 140.6 16.5 20.0 26.0 28 29 A A E -AB 41 338A 0 310,-2.5 310,-2.9 -2,-0.3 2,-0.4 -0.995 18.0-172.5-117.8 130.0 15.9 16.3 26.3 29 30 A V E -AB 40 337A 0 11,-3.3 11,-2.7 -2,-0.4 2,-0.4 -0.960 12.2-172.4-125.4 140.6 18.9 14.0 26.6 30 31 A A E -AB 39 336A 0 306,-2.3 306,-2.6 -2,-0.4 2,-0.5 -1.000 5.6-165.4-126.0 130.4 19.2 10.2 26.6 31 32 A V E -AB 38 335A 0 7,-2.6 7,-1.9 -2,-0.4 2,-0.6 -0.965 12.1-147.1-110.5 129.2 22.5 8.5 27.4 32 33 A I E +AB 37 334A 4 302,-3.0 302,-1.7 -2,-0.5 2,-0.3 -0.897 38.0 146.3 -97.4 119.3 22.8 4.8 26.5 33 34 A Y E > +A 36 0A 17 3,-2.2 3,-1.2 -2,-0.6 300,-0.1 -0.949 57.2 6.9-156.2 135.1 25.0 3.1 29.0 34 35 A Q T 3 S- 0 0 125 298,-0.4 299,-0.1 -2,-0.3 298,-0.1 0.825 129.9 -54.4 57.2 36.9 25.2 -0.3 30.6 35 36 A G T 3 S+ 0 0 63 297,-0.4 -1,-0.3 1,-0.2 298,-0.1 0.513 120.1 72.7 86.0 8.0 22.5 -1.6 28.4 36 37 A K E < S-A 33 0A 74 -3,-1.2 -3,-2.2 -5,-0.1 2,-0.3 -0.975 77.8-100.8-152.0 158.1 19.7 1.0 29.1 37 38 A P E -A 32 0A 35 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.635 23.7-157.6 -82.1 143.4 18.7 4.5 28.4 38 39 A H E -A 31 0A 14 -7,-1.9 -7,-2.6 -2,-0.3 2,-0.4 -1.000 15.9-150.0-122.1 122.8 19.2 7.2 31.0 39 40 A Y E +A 30 0A 68 -2,-0.4 2,-0.4 -9,-0.2 -9,-0.2 -0.799 18.2 176.5-109.5 135.2 17.0 10.3 30.6 40 41 A Y E -A 29 0A 40 -11,-2.7 -11,-3.3 -2,-0.4 2,-0.4 -0.999 8.2-168.0-136.0 130.2 17.6 13.9 31.5 41 42 A T E -A 28 0A 60 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.2 -0.937 5.5-178.3-124.7 145.1 15.2 16.8 30.8 42 43 A F E -A 27 0A 38 -15,-2.5 -15,-2.3 -2,-0.4 12,-0.0 -0.999 39.9 -21.0-141.1 139.0 15.8 20.5 31.0 43 44 A G E S-A 26 0A 40 -2,-0.4 10,-2.3 -17,-0.2 2,-0.4 -0.191 87.2 -24.8 74.5-155.0 13.8 23.6 30.5 44 45 A K E -I 52 0B 78 -19,-2.3 3,-0.2 8,-0.3 296,-0.2 -0.874 22.3-168.5-118.0 134.5 10.7 24.4 28.6 45 46 A A E S+ 0 0 8 6,-2.3 155,-2.5 -2,-0.4 2,-0.4 0.765 97.7 20.2 -79.7 -31.1 8.9 22.8 25.7 46 47 A D E >> -I 51 0B 29 5,-1.6 5,-2.1 153,-0.2 4,-0.6 -0.925 68.1-167.7-144.8 106.5 6.6 25.9 25.4 47 48 A I T >45S+ 0 0 89 -2,-0.4 3,-1.1 -3,-0.2 -1,-0.1 0.961 87.3 47.8 -64.5 -53.1 7.8 29.1 27.0 48 49 A A T 345S+ 0 0 103 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.851 119.3 40.2 -58.4 -37.0 4.5 31.1 26.9 49 50 A A T 345S- 0 0 51 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.504 106.0-130.4 -91.1 -2.8 2.5 28.1 28.2 50 51 A N T <<5 + 0 0 101 -3,-1.1 -3,-0.2 -4,-0.6 -2,-0.1 0.869 47.1 163.1 56.7 42.9 5.2 27.3 30.7 51 52 A K E < -I 46 0B 84 -5,-2.1 -6,-2.3 1,-0.0 -5,-1.6 -0.832 30.8-134.8 -91.9 125.5 5.2 23.6 29.7 52 53 A P E -I 44 0B 80 0, 0.0 -8,-0.3 0, 0.0 2,-0.3 -0.415 22.8-101.6 -74.2 154.1 8.3 21.7 30.8 53 54 A V + 0 0 6 -10,-2.3 -12,-0.1 -2,-0.1 -26,-0.1 -0.591 48.9 175.7 -65.9 132.9 10.3 19.3 28.7 54 55 A T > - 0 0 47 -2,-0.3 3,-1.6 143,-0.2 172,-0.3 -0.796 49.2 -95.2-128.7 171.7 9.4 15.7 29.6 55 56 A P T 3 S+ 0 0 44 0, 0.0 172,-1.0 0, 0.0 171,-0.2 0.599 126.0 54.8 -65.8 -9.2 10.4 12.3 28.1 56 57 A Q T 3 S+ 0 0 99 169,-0.1 2,-0.1 170,-0.1 -3,-0.0 0.462 78.7 120.1 -96.3 -6.0 7.2 12.5 26.1 57 58 A T < - 0 0 5 -3,-1.6 169,-0.4 141,-0.1 2,-0.4 -0.406 60.0-134.7 -63.1 131.8 7.9 16.0 24.5 58 59 A L B -j 198 0C 2 139,-2.8 141,-2.4 136,-0.2 2,-0.3 -0.774 23.5-173.4 -89.5 134.8 8.1 15.8 20.7 59 60 A F E -K 224 0D 0 165,-2.8 165,-2.1 -2,-0.4 2,-0.6 -0.900 30.7-110.9-118.8 151.5 11.0 17.5 18.9 60 61 A E E -K 223 0D 2 -2,-0.3 163,-0.2 163,-0.2 279,-0.2 -0.740 25.3-162.5 -78.2 122.8 11.6 18.0 15.2 61 62 A L > - 0 0 0 161,-2.6 3,-1.9 -2,-0.6 262,-0.2 0.626 15.8-172.0 -82.3 -14.3 14.6 15.9 14.2 62 63 A G G > + 0 0 0 158,-0.5 3,-2.4 160,-0.5 160,-0.5 -0.294 69.7 1.7 52.8-135.7 15.4 17.6 11.0 63 64 A S G > S+ 0 0 22 254,-0.5 3,-2.1 1,-0.3 -1,-0.3 0.597 114.4 81.2 -67.6 -7.5 18.0 15.8 9.0 64 65 A I G X> S+ 0 0 0 -3,-1.9 3,-1.8 1,-0.3 4,-0.7 0.758 76.8 79.6 -65.0 -17.0 18.3 13.0 11.6 65 66 A S H X> S+ 0 0 0 -3,-2.4 4,-1.6 1,-0.3 3,-0.6 0.783 77.0 70.3 -48.9 -31.9 15.3 11.9 9.6 66 67 A K H <> S+ 0 0 0 -3,-2.1 4,-2.4 153,-0.5 -1,-0.3 0.718 86.8 63.1 -67.0 -21.8 17.7 10.6 7.0 67 68 A T H <> S+ 0 0 0 -3,-1.8 4,-2.0 202,-0.3 -1,-0.2 0.877 103.4 49.0 -69.3 -34.5 18.9 7.8 9.3 68 69 A F H S+ 0 0 3 -4,-2.0 5,-2.2 2,-0.2 6,-0.8 0.892 109.3 50.4 -65.7 -39.0 14.3 -2.9 1.2 77 78 A I H ><5S+ 0 0 36 -4,-2.1 3,-1.2 1,-0.2 -2,-0.2 0.937 109.4 51.4 -61.6 -45.0 17.7 -4.1 -0.1 78 79 A A H 3<5S+ 0 0 30 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.754 107.5 53.1 -65.8 -25.7 17.6 -7.0 2.4 79 80 A R H 3<5S- 0 0 110 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.610 116.2-115.1 -78.4 -15.6 14.1 -8.0 1.2 80 81 A G T <<5S+ 0 0 66 -3,-1.2 -3,-0.2 -4,-0.6 -2,-0.1 0.600 83.7 119.7 87.4 11.8 15.4 -8.1 -2.4 81 82 A E S - 0 0 43 -2,-0.3 3,-1.6 4,-0.1 22,-0.3 -0.996 19.2-136.8-128.1 139.7 19.8 -3.0 -5.1 84 85 A L T 3 S+ 0 0 17 -2,-0.4 22,-2.4 1,-0.3 23,-0.3 0.744 107.8 59.4 -62.0 -22.7 22.1 -0.0 -4.5 85 86 A D T 3 S+ 0 0 103 20,-0.2 -1,-0.3 19,-0.1 -3,-0.0 0.528 83.7 104.3 -86.6 -4.6 23.8 -1.1 -7.7 86 87 A D S < S- 0 0 31 -3,-1.6 19,-2.7 1,-0.1 20,-0.3 -0.403 81.6-105.7 -66.4 149.1 20.6 -0.6 -9.8 87 88 A P B > -M 104 0E 58 0, 0.0 3,-1.6 0, 0.0 4,-0.5 -0.466 24.1-120.7 -68.6 145.5 20.3 2.4 -12.0 88 89 A V G > S+ 0 0 0 15,-2.2 3,-1.8 12,-0.3 4,-0.4 0.890 112.2 64.8 -47.9 -42.7 17.9 5.1 -10.7 89 90 A T G > S+ 0 0 48 14,-0.3 3,-0.6 1,-0.3 -1,-0.3 0.695 83.9 73.0 -64.2 -20.9 15.9 4.7 -13.9 90 91 A R G < S+ 0 0 165 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.849 107.0 36.4 -56.0 -34.9 15.0 1.1 -12.9 91 92 A Y G < S+ 0 0 19 -3,-1.8 -1,-0.2 -4,-0.5 -2,-0.2 0.447 128.2 35.4 -98.7 -1.4 12.7 2.7 -10.3 92 93 A W X + 0 0 24 -3,-0.6 3,-2.0 -4,-0.4 -1,-0.2 -0.568 60.3 173.5-151.5 76.2 11.6 5.7 -12.4 93 94 A P T 3 S+ 0 0 88 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.749 77.1 67.6 -62.0 -23.2 11.3 4.7 -16.1 94 95 A Q T 3 S+ 0 0 107 1,-0.1 2,-1.7 2,-0.1 3,-0.1 0.619 76.6 90.9 -68.9 -14.5 9.9 8.2 -16.9 95 96 A L < + 0 0 1 -3,-2.0 -1,-0.1 1,-0.2 -3,-0.1 -0.611 51.9 156.9 -82.5 81.5 13.3 9.7 -16.0 96 97 A T + 0 0 93 -2,-1.7 -1,-0.2 3,-0.0 -2,-0.1 0.517 20.0 121.9 -92.6 -7.6 14.6 9.5 -19.6 97 98 A G > - 0 0 18 1,-0.1 3,-1.8 -3,-0.1 4,-0.2 -0.331 62.2-135.1 -61.9 135.5 17.3 12.1 -19.7 98 99 A K G > S+ 0 0 175 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.672 95.4 78.3 -74.9 -11.1 20.6 10.5 -20.6 99 100 A Q G 3 S+ 0 0 58 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.681 87.1 65.7 -63.4 -16.6 22.6 12.3 -17.9 100 101 A W G X S+ 0 0 1 -3,-1.8 3,-2.3 2,-0.1 -12,-0.3 0.626 72.0 110.3 -82.8 -15.0 21.1 9.7 -15.6 101 102 A Q T < S+ 0 0 164 -3,-1.5 3,-0.1 1,-0.3 -3,-0.0 -0.389 84.7 20.2 -62.5 133.1 22.8 6.8 -17.2 102 103 A G T 3 S+ 0 0 49 1,-0.3 2,-0.6 -2,-0.1 -1,-0.3 0.428 91.6 121.6 89.8 -5.6 25.4 5.5 -14.7 103 104 A I < - 0 0 2 -3,-2.3 -15,-2.2 40,-0.1 -14,-0.3 -0.848 48.7-159.1 -94.5 121.3 23.8 7.0 -11.7 104 105 A R B >> -M 87 0E 50 -2,-0.6 4,-1.7 -17,-0.3 3,-0.5 -0.565 33.4-110.1 -94.9 158.4 23.0 4.3 -9.2 105 106 A M H 3> S+ 0 0 0 -19,-2.7 4,-2.4 -22,-0.3 -20,-0.2 0.899 121.1 61.7 -50.5 -38.3 20.6 4.1 -6.3 106 107 A L H 3> S+ 0 0 8 -22,-2.4 4,-1.8 -20,-0.3 -1,-0.2 0.923 99.3 53.3 -54.3 -43.9 23.8 4.2 -4.2 107 108 A D H <>>S+ 0 0 0 -3,-0.5 5,-1.6 -23,-0.3 4,-0.8 0.899 109.5 47.3 -65.1 -38.7 24.7 7.6 -5.6 108 109 A L H ><5S+ 0 0 0 -4,-1.7 3,-0.6 1,-0.2 -1,-0.2 0.937 112.9 49.9 -62.8 -42.7 21.3 9.1 -4.6 109 110 A A H 3<5S+ 0 0 0 -4,-2.4 160,-0.5 1,-0.2 -2,-0.2 0.793 119.6 34.7 -69.2 -27.9 21.5 7.5 -1.2 110 111 A T H 3<5S- 0 0 0 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.184 109.8-108.7-120.9 17.7 25.0 8.8 -0.4 111 112 A Y T <<5S+ 0 0 4 -4,-0.8 37,-2.4 -3,-0.6 3,-0.2 0.716 84.7 115.3 73.4 23.8 25.0 12.2 -2.2 112 113 A T < + 0 0 0 -5,-1.6 32,-2.7 -6,-0.2 33,-0.5 0.107 28.3 112.2-113.3 20.3 27.4 11.2 -5.0 113 114 A A S S- 0 0 2 -6,-0.8 -1,-0.1 30,-0.2 -5,-0.1 0.761 98.8 -88.2 -68.5 -21.4 25.2 11.5 -8.1 114 115 A G S S- 0 0 0 32,-0.4 27,-1.8 -3,-0.2 26,-1.7 0.654 89.7 -24.5 120.9 35.1 27.3 14.5 -9.3 115 116 A G + 0 0 13 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.635 67.3 167.8 113.2 17.4 25.9 17.7 -7.8 116 117 A L - 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