==== 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 26-APR-02 1LLB . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR I.TREHAN,F.MORANDI,L.C.BLASZCZAK,B.K.SHOICHET . 716 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28376.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 516 72.1 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 . 133 18.6 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 . 91 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 195 27.2 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 6 1 1 1 3 0 4 2 2 0 3 1 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 8 6 2 0 3 3 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 84 0, 0.0 35,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 162.1 23.1 -20.2 35.1 2 5 A P >> - 0 0 59 0, 0.0 4,-2.5 0, 0.0 3,-0.7 -0.345 360.0-117.8 -56.0 139.6 24.1 -19.7 38.8 3 6 A Q H 3> S+ 0 0 149 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.814 112.0 60.6 -52.4 -32.5 21.0 -18.4 40.5 4 7 A Q H 3> S+ 0 0 106 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.923 109.0 41.2 -62.3 -45.3 22.8 -15.1 41.4 5 8 A I H <> S+ 0 0 0 -3,-0.7 4,-2.6 2,-0.2 5,-0.3 0.952 114.7 52.5 -68.3 -47.9 23.4 -14.3 37.8 6 9 A N H X S+ 0 0 57 -4,-2.5 4,-3.0 1,-0.2 5,-0.3 0.961 113.2 44.1 -50.8 -56.5 19.9 -15.4 36.8 7 10 A D H X S+ 0 0 41 -4,-3.1 4,-3.1 1,-0.2 5,-0.2 0.905 114.2 46.2 -58.6 -48.1 18.3 -13.2 39.5 8 11 A I H X S+ 0 0 33 -4,-2.5 4,-1.2 -5,-0.2 5,-0.2 0.936 116.2 46.8 -64.9 -41.5 20.3 -10.0 38.9 9 12 A V H >X S+ 0 0 0 -4,-2.6 4,-3.1 -5,-0.2 3,-0.5 0.973 117.7 40.9 -62.8 -51.9 19.9 -10.3 35.2 10 13 A H H 3X S+ 0 0 64 -4,-3.0 4,-1.8 -5,-0.3 -2,-0.2 0.902 113.3 52.6 -63.9 -40.5 16.2 -10.9 35.3 11 14 A R H 3< S+ 0 0 183 -4,-3.1 -1,-0.2 -5,-0.3 -2,-0.2 0.734 118.9 38.1 -67.6 -19.9 15.5 -8.4 38.1 12 15 A T H S+ 0 0 43 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.872 112.7 54.8 -61.6 -36.9 11.7 -3.9 34.3 16 19 A L H X S+ 0 0 11 -4,-1.1 4,-2.9 2,-0.2 5,-0.3 0.945 107.1 49.0 -61.5 -48.5 13.8 -2.4 31.5 17 20 A I H X>S+ 0 0 32 -4,-2.8 5,-1.6 1,-0.2 4,-0.9 0.903 115.0 44.9 -59.8 -41.5 11.9 -4.2 28.8 18 21 A E H <5S+ 0 0 153 -4,-1.9 3,-0.2 -5,-0.2 -2,-0.2 0.941 115.4 46.0 -68.4 -48.6 8.6 -3.2 30.2 19 22 A Q H <5S+ 0 0 139 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.881 122.6 35.2 -63.6 -38.8 9.5 0.5 30.8 20 23 A Q H <5S- 0 0 47 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.537 102.2-130.3 -93.7 -4.7 11.1 0.9 27.4 21 24 A K T <5 - 0 0 174 -4,-0.9 -3,-0.2 -5,-0.3 -4,-0.1 0.946 37.1-178.7 54.1 52.1 8.6 -1.3 25.6 22 25 A I < - 0 0 9 -5,-1.6 -1,-0.2 -6,-0.2 3,-0.1 -0.711 21.1-152.8 -83.8 127.5 11.4 -3.3 23.9 23 26 A P S S+ 0 0 27 0, 0.0 19,-2.8 0, 0.0 2,-0.3 0.875 74.3 4.5 -70.2 -39.1 10.1 -6.0 21.5 24 27 A G E +A 41 0A 2 17,-0.3 314,-1.6 19,-0.1 2,-0.3 -0.998 65.3 177.0-148.6 148.2 13.0 -8.3 21.7 25 28 A M E -AB 40 337A 0 15,-2.3 15,-2.4 -2,-0.3 2,-0.4 -0.998 12.5-166.2-152.9 146.6 16.3 -8.5 23.6 26 29 A A E -AB 39 336A 0 310,-2.5 310,-2.9 -2,-0.3 2,-0.4 -0.993 12.3-173.3-130.6 141.9 19.3 -10.8 24.1 27 30 A V E -AB 38 335A 0 11,-2.6 11,-2.3 -2,-0.4 2,-0.4 -0.990 7.1-167.8-134.8 141.0 21.8 -10.4 27.0 28 31 A A E -AB 37 334A 0 306,-2.0 306,-2.2 -2,-0.4 2,-0.5 -0.999 4.2-164.9-126.5 131.7 25.1 -12.2 27.6 29 32 A V E -AB 36 333A 0 7,-2.4 7,-2.0 -2,-0.4 2,-0.6 -0.979 8.2-153.6-114.4 130.0 27.0 -11.9 30.9 30 33 A I E +AB 35 332A 0 302,-3.0 302,-2.1 -2,-0.5 2,-0.4 -0.928 20.0 179.6-101.7 121.9 30.6 -13.0 30.9 31 34 A Y E > -A 34 0A 51 3,-3.1 3,-2.6 -2,-0.6 300,-0.2 -0.988 67.4 -14.1-130.8 126.5 31.5 -14.1 34.4 32 35 A Q T 3 S- 0 0 140 297,-0.5 -1,-0.2 298,-0.4 299,-0.2 0.913 131.3 -55.4 49.1 41.2 34.9 -15.5 35.5 33 36 A G T 3 S+ 0 0 22 297,-1.7 -1,-0.3 1,-0.2 298,-0.1 0.279 116.8 108.5 80.8 -12.9 35.4 -15.8 31.8 34 37 A K E < -A 31 0A 138 -3,-2.6 -3,-3.1 296,-0.1 2,-0.3 -0.766 63.7-124.5-101.9 146.6 32.3 -17.9 30.9 35 38 A P E -A 30 0A 42 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.655 18.7-170.5 -93.5 144.9 29.2 -16.7 29.1 36 39 A Y E -A 29 0A 53 -7,-2.0 -7,-2.4 -2,-0.3 2,-0.3 -0.999 15.7-149.6-129.5 125.9 25.6 -16.9 30.3 37 40 A Y E -A 28 0A 60 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.752 15.7-179.9-106.5 148.6 22.8 -16.1 27.9 38 41 A F E -A 27 0A 17 -11,-2.3 -11,-2.6 -2,-0.3 2,-0.3 -0.997 5.0-175.5-141.5 138.5 19.3 -14.6 28.3 39 42 A T E +A 26 0A 55 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.993 3.0 177.5-140.1 148.0 16.6 -13.9 25.7 40 43 A W E -A 25 0A 42 -15,-2.4 -15,-2.3 -2,-0.3 11,-0.1 -0.992 42.6 -16.4-144.8 148.6 13.2 -12.3 25.7 41 44 A G E S-A 24 0A 36 -2,-0.3 10,-2.2 -17,-0.2 2,-0.4 -0.100 87.3 -15.4 69.0-151.9 10.5 -11.4 23.2 42 45 A Y E -I 50 0B 109 -19,-2.8 3,-0.2 8,-0.3 296,-0.2 -0.833 19.0-176.7-113.8 136.2 10.4 -11.1 19.5 43 46 A A E S+ 0 0 7 6,-2.5 155,-2.8 -2,-0.4 2,-0.3 0.765 99.6 19.3 -84.9 -33.3 12.9 -10.8 16.7 44 47 A D E > -I 49 0B 18 5,-1.8 5,-1.8 153,-0.2 4,-0.4 -0.910 66.8-170.2-141.4 108.6 10.0 -10.5 14.2 45 48 A I T > 5S+ 0 0 83 -2,-0.3 3,-1.1 -3,-0.2 -1,-0.1 0.941 86.9 49.4 -65.8 -50.2 6.6 -9.4 15.6 46 49 A A T 3 5S+ 0 0 83 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.887 119.4 37.6 -57.7 -43.7 4.5 -10.0 12.5 47 50 A K T 3 5S- 0 0 149 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.352 106.4-126.6 -91.7 6.6 6.0 -13.5 12.0 48 51 A K T < 5 + 0 0 149 -3,-1.1 -3,-0.2 -4,-0.4 -2,-0.1 0.789 49.6 162.2 53.1 35.8 6.0 -14.3 15.7 49 52 A Q E < -I 44 0B 100 -5,-1.8 -6,-2.5 1,-0.0 -5,-1.8 -0.732 30.7-137.1 -88.0 125.3 9.7 -15.3 15.6 50 53 A P E -I 42 0B 71 0, 0.0 2,-0.3 0, 0.0 -8,-0.3 -0.381 21.3-102.4 -77.4 158.8 11.3 -15.2 19.1 51 54 A V + 0 0 7 -10,-2.2 2,-0.2 -26,-0.1 -26,-0.1 -0.637 50.6 173.4 -74.3 135.9 14.7 -13.8 19.9 52 55 A T > - 0 0 55 -2,-0.3 3,-1.2 143,-0.1 172,-0.3 -0.765 51.5 -91.0-131.9-178.3 17.2 -16.7 20.3 53 56 A Q T 3 S+ 0 0 67 1,-0.2 172,-1.0 -2,-0.2 171,-0.2 0.599 127.1 54.1 -72.2 -7.4 20.9 -17.0 20.8 54 57 A Q T 3 S+ 0 0 81 169,-0.1 -1,-0.2 170,-0.1 2,-0.1 0.405 79.5 119.3-102.9 -4.6 21.1 -17.1 16.9 55 58 A T < - 0 0 5 -3,-1.2 169,-0.5 141,-0.1 2,-0.4 -0.451 59.3-135.7 -66.7 135.6 19.2 -13.9 16.3 56 59 A L B -j 196 0C 2 139,-2.9 141,-2.2 136,-0.2 2,-0.3 -0.809 22.2-171.8 -93.0 133.0 21.2 -11.2 14.4 57 60 A F E -K 222 0D 0 165,-2.5 165,-2.0 -2,-0.4 2,-0.6 -0.886 31.1-109.0-120.8 149.7 20.9 -7.6 15.8 58 61 A E E -K 221 0D 3 -2,-0.3 163,-0.2 163,-0.2 279,-0.2 -0.714 25.3-159.9 -77.9 123.8 22.2 -4.4 14.2 59 62 A L > - 0 0 0 161,-2.8 3,-2.1 -2,-0.6 262,-0.2 0.671 17.5-172.7 -78.2 -18.0 25.2 -3.3 16.4 60 63 A G G > S- 0 0 0 158,-0.5 3,-2.3 160,-0.5 160,-0.5 -0.342 70.6 -2.2 58.8-138.9 25.1 0.3 15.2 61 64 A S G > S+ 0 0 17 254,-0.4 3,-2.0 1,-0.3 -1,-0.3 0.603 117.5 81.2 -63.5 -11.5 28.0 2.2 16.5 62 65 A V G X> S+ 0 0 0 -3,-2.1 3,-1.8 1,-0.3 4,-0.6 0.754 78.4 76.1 -64.1 -17.9 29.3 -0.8 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.3 4,-1.9 1,-0.3 3,-0.8 0.803 76.6 73.8 -59.1 -27.7 30.7 -1.7 15.1 64 67 A K H <> S+ 0 0 0 -3,-2.0 4,-2.5 153,-0.5 -1,-0.3 0.757 85.9 62.8 -61.8 -22.3 33.3 1.0 15.7 65 68 A T H <> S+ 0 0 0 -3,-1.8 4,-2.1 202,-0.3 -1,-0.3 0.886 104.3 47.1 -68.9 -36.4 35.0 -1.4 18.2 66 69 A F H S+ 0 0 2 -4,-1.8 5,-2.0 2,-0.2 6,-0.9 0.875 109.9 49.9 -67.7 -36.6 47.0 -3.2 10.7 75 78 A I H ><5S+ 0 0 12 -4,-2.1 3,-1.6 1,-0.2 -2,-0.2 0.945 110.4 50.0 -64.9 -47.2 49.3 -1.2 12.9 76 79 A A H 3<5S+ 0 0 20 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.855 106.5 55.9 -59.7 -34.9 50.7 -4.4 14.4 77 80 A R T 3<5S- 0 0 109 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.570 114.9-118.5 -71.8 -11.0 51.2 -5.8 10.9 78 81 A G T < 5S+ 0 0 66 -3,-1.6 -3,-0.2 -4,-0.4 -2,-0.1 0.593 82.7 120.6 81.9 9.6 53.4 -2.8 10.1 79 82 A E S - 0 0 73 -2,-0.3 3,-1.7 4,-0.1 22,-0.3 -0.990 19.6-134.5-130.3 141.1 51.1 3.9 11.8 82 85 A L T 3 S+ 0 0 8 -2,-0.4 22,-2.2 1,-0.3 23,-0.3 0.745 109.0 61.0 -65.4 -22.7 48.7 6.1 13.7 83 86 A S T 3 S+ 0 0 28 576,-0.3 -1,-0.3 20,-0.2 575,-0.1 0.555 81.4 112.6 -79.0 -7.2 51.3 8.9 13.4 84 87 A D S < S- 0 0 7 -3,-1.7 19,-2.3 1,-0.1 20,-0.3 -0.393 75.7-114.4 -66.8 136.6 51.0 8.7 9.6 85 88 A P B >> -M 102 0E 56 0, 0.0 3,-1.3 0, 0.0 4,-0.5 -0.420 23.4-119.5 -69.7 150.6 49.4 11.8 7.9 86 89 A T H >> S+ 0 0 0 15,-2.8 3,-1.6 12,-0.3 4,-1.0 0.891 111.1 64.3 -58.2 -36.6 46.0 11.0 6.3 87 90 A T H 34 S+ 0 0 40 14,-0.3 -1,-0.3 11,-0.3 6,-0.1 0.754 83.9 73.6 -62.0 -22.7 47.4 12.1 2.9 88 91 A K H <4 S+ 0 0 114 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.882 110.4 31.4 -58.0 -33.6 49.9 9.2 3.0 89 92 A Y H << S+ 0 0 27 -3,-1.6 -1,-0.2 -4,-0.5 -2,-0.2 0.558 130.8 34.2-100.3 -12.5 46.9 7.0 2.2 90 93 A W >< + 0 0 23 -4,-1.0 3,-2.1 3,-0.1 -1,-0.2 -0.662 63.7 175.4-141.8 78.7 44.7 9.4 0.2 91 94 A P T 3 S+ 0 0 83 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.786 75.0 71.1 -55.8 -29.3 47.1 11.5 -1.8 92 95 A E T 3 S+ 0 0 104 1,-0.2 2,-2.4 -3,-0.1 3,-0.2 0.638 72.3 92.4 -64.1 -15.6 44.1 13.2 -3.5 93 96 A L < + 0 0 1 -3,-2.1 -1,-0.2 1,-0.2 -3,-0.1 -0.495 47.5 147.7 -79.8 75.1 43.3 14.9 -0.3 94 97 A T + 0 0 103 -2,-2.4 -1,-0.2 3,-0.0 5,-0.1 0.572 21.0 121.2 -88.9 -11.0 45.3 17.9 -1.2 95 98 A A > - 0 0 20 -3,-0.2 3,-2.1 1,-0.1 4,-0.2 -0.295 69.5-124.3 -57.4 136.5 43.3 20.6 0.5 96 99 A K G > S+ 0 0 174 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.731 102.9 71.4 -58.1 -26.2 45.5 22.5 3.0 97 100 A Q G 3 S+ 0 0 37 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.726 90.4 65.1 -65.6 -16.3 43.3 21.9 6.1 98 101 A W G X S+ 0 0 1 -3,-2.1 3,-2.1 2,-0.1 2,-0.3 0.626 71.8 107.7 -81.1 -13.5 44.5 18.2 5.9 99 102 A N T < S+ 0 0 105 -3,-1.8 3,-0.1 1,-0.3 -5,-0.0 -0.495 89.8 17.5 -63.9 121.8 48.1 19.1 6.6 100 103 A G T 3 S+ 0 0 47 -2,-0.3 2,-0.7 1,-0.2 -1,-0.3 0.341 91.0 120.9 100.6 -11.1 48.6 17.8 10.1 101 104 A I < - 0 0 1 -3,-2.1 -15,-2.8 40,-0.1 -14,-0.3 -0.824 44.0-171.1 -92.4 115.2 45.6 15.5 10.4 102 105 A T B > -M 85 0E 23 -2,-0.7 4,-1.8 -17,-0.3 3,-0.3 -0.469 40.4-101.1-100.3 170.9 46.9 12.0 11.1 103 106 A L H > S+ 0 0 0 -19,-2.3 4,-2.7 -22,-0.3 5,-0.2 0.837 122.8 60.9 -59.4 -31.9 45.2 8.6 11.2 104 107 A L H > S+ 0 0 7 -22,-2.2 4,-1.6 -20,-0.3 6,-0.3 0.935 102.9 50.3 -60.6 -44.2 45.2 8.9 15.0 105 108 A H H 4>S+ 0 0 23 -23,-0.3 5,-2.2 -3,-0.3 6,-0.7 0.917 112.3 47.1 -59.2 -43.3 43.0 12.0 14.7 106 109 A L H ><5S+ 0 0 0 -4,-1.8 3,-1.2 1,-0.2 -2,-0.2 0.956 111.8 49.3 -63.7 -48.4 40.6 10.2 12.4 107 110 A A H 3<5S+ 0 0 0 -4,-2.7 160,-0.6 1,-0.2 -1,-0.2 0.756 118.2 39.7 -63.4 -24.6 40.4 7.2 14.6 108 111 A T T 3<5S- 0 0 0 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.206 108.3-112.7-114.2 14.0 39.7 9.2 17.8 109 112 A Y T < 5S+ 0 0 3 -3,-1.2 37,-2.1 -4,-0.4 4,-0.3 0.740 84.8 116.2 64.2 26.6 37.4 12.0 16.5 110 113 A T < + 0 0 0 -5,-2.2 32,-3.2 -6,-0.3 33,-0.4 0.144 28.9 109.9-112.8 22.0 40.0 14.6 17.1 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.1 30,-0.2 -5,-0.1 0.681 101.4 -82.7 -72.3 -17.5 40.6 15.8 13.5 112 115 A G S S- 0 0 0 32,-0.4 26,-2.2 -3,-0.2 27,-1.5 0.673 89.7 -34.3 123.3 31.1 39.0 19.2 14.2 113 116 A G + 0 0 15 31,-0.3 23,-0.1 -4,-0.3 3,-0.1 0.775 67.5 176.5 102.0 24.9 35.3 18.8 13.8 114 117 A L - 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