==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-MAR-07 2P9V . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR K.BABAOGLU,P.N.WYREMBAK,R.B.PELTO,B.K.SHOICHET,R.F.PRATT . 713 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28599.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 507 71.1 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 . 136 19.1 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 . 36 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 87 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 193 27.1 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 3 5 0 1 2 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 7 7 2 0 1 5 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 76 0, 0.0 35,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 157.4 23.4 -19.9 35.0 2 5 A P >> - 0 0 55 0, 0.0 4,-2.4 0, 0.0 3,-0.6 -0.375 360.0-113.4 -53.2 144.1 24.4 -19.7 38.7 3 6 A Q H 3> S+ 0 0 145 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.845 115.4 60.9 -58.8 -34.0 21.4 -18.4 40.5 4 7 A Q H 3> S+ 0 0 104 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.917 110.1 41.4 -56.8 -45.1 23.1 -15.1 41.4 5 8 A I H <> S+ 0 0 0 -3,-0.6 4,-2.5 2,-0.2 5,-0.3 0.953 114.1 51.7 -69.9 -52.0 23.6 -14.4 37.7 6 9 A N H X S+ 0 0 58 -4,-2.4 4,-2.7 1,-0.2 5,-0.3 0.929 113.7 46.1 -43.1 -55.7 20.1 -15.5 36.7 7 10 A D H X S+ 0 0 38 -4,-3.2 4,-2.7 2,-0.2 5,-0.2 0.930 113.0 44.6 -62.9 -49.8 18.6 -13.3 39.4 8 11 A I H X S+ 0 0 38 -4,-2.4 4,-1.4 -5,-0.2 5,-0.2 0.935 116.8 47.6 -65.5 -39.5 20.5 -10.0 38.8 9 12 A V H >X S+ 0 0 0 -4,-2.5 4,-3.1 -5,-0.2 3,-0.5 0.982 116.3 41.5 -64.8 -52.7 20.1 -10.3 35.1 10 13 A H H 3X S+ 0 0 64 -4,-2.7 4,-2.1 -5,-0.3 -2,-0.2 0.913 114.6 50.7 -62.9 -39.7 16.4 -11.1 35.2 11 14 A R H 3< S+ 0 0 173 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.754 118.7 39.4 -71.1 -23.1 15.6 -8.5 37.9 12 15 A T H S+ 0 0 42 0, 0.0 4,-3.0 0, 0.0 -1,-0.2 0.860 112.9 55.0 -59.7 -38.0 11.8 -4.0 34.1 16 19 A L H X S+ 0 0 17 -4,-1.2 4,-2.9 2,-0.2 5,-0.2 0.955 108.9 46.3 -58.4 -51.9 14.1 -2.4 31.5 17 20 A I H X>S+ 0 0 31 -4,-2.9 5,-1.6 1,-0.2 4,-0.9 0.913 115.2 48.3 -55.1 -46.5 12.2 -4.2 28.7 18 21 A E H <5S+ 0 0 132 -4,-2.2 3,-0.3 -5,-0.2 -2,-0.2 0.927 115.6 42.2 -61.1 -49.3 8.8 -3.2 30.3 19 22 A Q H <5S+ 0 0 134 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.871 121.7 38.7 -70.3 -38.1 9.8 0.5 30.8 20 23 A Q H <5S- 0 0 49 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.479 101.5-129.3 -90.8 -3.2 11.5 1.0 27.3 21 24 A K T <5 - 0 0 169 -4,-0.9 -3,-0.2 -3,-0.3 -4,-0.1 0.918 38.1-177.8 52.2 48.0 8.9 -1.2 25.5 22 25 A I < - 0 0 8 -5,-1.6 -1,-0.2 -6,-0.2 3,-0.1 -0.650 21.1-153.6 -79.0 126.6 11.7 -3.2 23.8 23 26 A P S S+ 0 0 28 0, 0.0 19,-2.5 0, 0.0 2,-0.3 0.903 74.8 3.2 -66.4 -40.6 10.3 -5.8 21.4 24 27 A G E +A 41 0A 2 17,-0.3 312,-1.7 19,-0.1 2,-0.3 -0.994 65.4 178.9-150.7 141.5 13.3 -8.3 21.7 25 28 A M E -AB 40 335A 0 15,-2.2 15,-2.5 -2,-0.3 2,-0.4 -0.998 10.7-166.8-148.8 145.5 16.5 -8.4 23.7 26 29 A A E -AB 39 334A 0 308,-2.6 308,-3.0 -2,-0.3 2,-0.4 -0.994 12.1-172.7-128.4 141.7 19.5 -10.7 24.1 27 30 A V E -AB 38 333A 0 11,-2.8 11,-2.7 -2,-0.4 2,-0.4 -0.998 7.5-168.1-134.5 138.5 22.0 -10.5 26.9 28 31 A A E -AB 37 332A 0 304,-2.1 304,-2.1 -2,-0.4 2,-0.5 -0.990 4.4-163.5-119.7 132.5 25.3 -12.2 27.6 29 32 A V E -AB 36 331A 0 7,-2.3 7,-2.3 -2,-0.4 2,-0.6 -0.977 7.5-154.5-107.2 131.8 27.2 -12.1 30.9 30 33 A I E +AB 35 330A 0 300,-2.6 300,-2.2 -2,-0.5 2,-0.4 -0.941 20.4 178.3-103.3 117.1 30.9 -13.1 30.9 31 34 A Y E > -AB 34 329A 52 3,-2.9 3,-1.1 -2,-0.6 298,-0.2 -0.992 66.3 -19.8-132.3 123.1 31.7 -14.3 34.4 32 35 A Q T 3 S- 0 0 136 296,-0.9 -1,-0.2 295,-0.5 297,-0.1 0.872 130.6 -49.6 41.3 46.7 35.2 -15.6 35.3 33 36 A G T 3 S+ 0 0 36 295,-1.0 -1,-0.3 1,-0.2 296,-0.1 0.794 117.9 104.9 70.3 27.4 35.7 -16.3 31.6 34 37 A K E < -A 31 0A 126 -3,-1.1 -3,-2.9 2,-0.0 2,-0.3 -0.998 62.5-130.1-135.0 139.5 32.5 -18.1 30.8 35 38 A P E -A 30 0A 40 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.691 15.6-169.6 -90.1 144.4 29.4 -16.8 29.0 36 39 A Y E -A 29 0A 53 -7,-2.3 -7,-2.3 -2,-0.3 2,-0.3 -1.000 15.1-150.4-127.7 129.0 25.8 -17.0 30.2 37 40 A Y E -A 28 0A 59 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.769 15.4-179.8-110.1 148.7 23.0 -16.1 27.8 38 41 A F E -A 27 0A 16 -11,-2.7 -11,-2.8 -2,-0.3 2,-0.3 -0.993 4.8-175.5-141.2 139.9 19.5 -14.7 28.2 39 42 A T E -A 26 0A 54 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.991 2.4-179.9-140.4 150.3 16.8 -13.8 25.6 40 43 A W E -A 25 0A 39 -15,-2.5 -15,-2.2 -2,-0.3 11,-0.1 -0.997 42.9 -18.2-142.5 146.6 13.4 -12.2 25.7 41 44 A G E S-A 24 0A 38 -2,-0.3 10,-2.1 -17,-0.2 2,-0.4 -0.171 87.6 -12.6 69.3-149.1 10.7 -11.3 23.2 42 45 A Y E -I 50 0B 107 -19,-2.5 3,-0.2 8,-0.3 294,-0.1 -0.849 18.8-176.5-119.0 129.6 10.6 -11.0 19.5 43 46 A A E S+ 0 0 9 6,-2.3 155,-2.6 -2,-0.4 2,-0.4 0.788 100.8 18.6 -75.2 -34.6 13.1 -10.8 16.6 44 47 A D E > -I 49 0B 20 5,-1.7 5,-2.0 153,-0.2 4,-0.3 -0.921 68.5-168.1-143.3 109.1 10.2 -10.3 14.2 45 48 A I T > 5S+ 0 0 85 -2,-0.4 3,-1.4 -3,-0.2 -1,-0.1 0.961 87.2 47.5 -66.2 -53.4 6.8 -9.2 15.7 46 49 A A T 3 5S+ 0 0 84 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.824 118.7 39.4 -57.2 -39.3 4.7 -9.8 12.7 47 50 A K T 3 5S- 0 0 150 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.356 107.0-126.8 -94.7 6.7 6.1 -13.3 12.0 48 51 A K T < 5 + 0 0 152 -3,-1.4 -3,-0.2 -4,-0.3 -2,-0.1 0.798 49.6 161.8 52.2 39.8 6.2 -14.1 15.7 49 52 A Q E < -I 44 0B 96 -5,-2.0 -6,-2.3 1,-0.0 -5,-1.7 -0.772 30.7-136.3 -92.0 124.8 9.9 -15.1 15.6 50 53 A P E -I 42 0B 71 0, 0.0 2,-0.3 0, 0.0 -8,-0.3 -0.446 20.1-103.2 -78.5 156.6 11.5 -15.2 19.0 51 54 A V + 0 0 5 -10,-2.1 2,-0.2 -2,-0.1 -12,-0.1 -0.604 50.1 173.9 -67.1 130.3 14.9 -13.8 19.9 52 55 A T > - 0 0 42 -2,-0.3 3,-1.3 143,-0.1 172,-0.3 -0.752 50.9 -92.8-127.7-178.9 17.3 -16.7 20.2 53 56 A Q T 3 S+ 0 0 68 1,-0.3 172,-1.1 -2,-0.2 171,-0.2 0.618 127.4 53.6 -71.0 -11.9 21.1 -17.1 20.8 54 57 A Q T 3 S+ 0 0 96 169,-0.1 -1,-0.3 170,-0.1 2,-0.2 0.345 80.3 119.3 -99.6 -3.4 21.4 -17.2 17.0 55 58 A T < - 0 0 4 -3,-1.3 169,-0.5 141,-0.1 2,-0.4 -0.494 59.6-134.3 -69.1 135.7 19.4 -14.0 16.3 56 59 A L B -j 196 0C 2 139,-3.2 141,-2.5 -2,-0.2 2,-0.3 -0.785 22.5-172.2 -92.7 133.7 21.4 -11.2 14.5 57 60 A F E -K 222 0D 1 165,-2.5 165,-2.0 -2,-0.4 2,-0.4 -0.926 30.7-110.5-118.2 146.4 21.2 -7.6 15.7 58 61 A E E -K 221 0D 4 -2,-0.3 163,-0.2 163,-0.2 277,-0.2 -0.649 24.5-161.2 -74.8 127.7 22.6 -4.5 14.1 59 62 A L > - 0 0 0 161,-2.8 3,-2.2 -2,-0.4 260,-0.2 0.653 16.0-175.1 -82.7 -19.8 25.5 -3.3 16.4 60 63 A G G > S+ 0 0 0 160,-0.5 3,-2.3 158,-0.5 160,-0.4 -0.267 73.3 2.0 54.5-126.3 25.5 0.3 15.0 61 64 A S G > S+ 0 0 4 252,-0.4 3,-2.2 1,-0.3 4,-0.4 0.770 120.3 77.0 -74.2 -8.2 28.6 2.3 16.6 62 65 A V G X> S+ 0 0 0 -3,-2.2 3,-1.8 1,-0.3 4,-0.7 0.851 81.9 71.3 -65.4 -21.9 29.7 -1.0 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.3 4,-1.8 1,-0.3 3,-0.8 0.825 81.7 71.1 -51.4 -33.7 31.0 -1.9 15.0 64 67 A K H <> S+ 0 0 0 -3,-2.2 4,-2.7 153,-0.4 -1,-0.3 0.771 87.7 61.8 -60.1 -26.0 33.7 0.8 15.6 65 68 A T H <> S+ 0 0 0 -3,-1.8 4,-2.1 -4,-0.4 -1,-0.3 0.887 104.9 47.7 -65.3 -38.6 35.3 -1.6 18.2 66 69 A F H S+ 0 0 2 -4,-1.8 5,-2.1 2,-0.2 6,-0.9 0.869 110.6 49.9 -63.6 -38.2 47.3 -3.4 10.6 75 78 A I H ><5S+ 0 0 10 -4,-2.1 3,-2.2 4,-0.2 -2,-0.2 0.963 110.2 49.6 -61.7 -52.8 49.6 -1.4 12.9 76 79 A A H 3<5S+ 0 0 23 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.826 107.7 55.5 -55.8 -35.7 51.0 -4.6 14.5 77 80 A R T 3<5S- 0 0 107 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.545 114.1-120.1 -70.7 -9.6 51.6 -5.9 10.9 78 81 A G T < 5S+ 0 0 65 -3,-2.2 -3,-0.2 2,-0.2 -2,-0.1 0.629 81.6 120.8 72.6 14.4 53.7 -2.8 10.1 79 82 A E S - 0 0 59 -2,-0.3 3,-1.6 4,-0.1 22,-0.3 -0.995 18.9-135.6-127.4 140.3 51.4 3.8 11.6 82 85 A L T 3 S+ 0 0 9 -2,-0.4 22,-2.5 1,-0.3 23,-0.3 0.736 108.7 59.4 -62.7 -22.9 49.0 6.0 13.6 83 86 A S T 3 S+ 0 0 27 574,-0.3 -1,-0.3 20,-0.2 573,-0.1 0.575 83.6 112.0 -80.3 -9.2 51.6 8.8 13.3 84 87 A D S < S- 0 0 8 -3,-1.6 19,-2.3 1,-0.1 20,-0.2 -0.394 76.7-109.3 -65.2 137.7 51.3 8.6 9.5 85 88 A P B >> -M 102 0E 65 0, 0.0 3,-1.2 0, 0.0 4,-0.5 -0.339 21.7-123.6 -59.3 143.7 49.7 11.5 7.6 86 89 A T H >> S+ 0 0 0 15,-2.7 3,-1.5 12,-0.3 4,-0.9 0.886 111.9 62.6 -53.7 -39.7 46.3 10.8 6.2 87 90 A T H 34 S+ 0 0 45 14,-0.3 -1,-0.3 1,-0.3 6,-0.1 0.708 84.9 74.5 -66.8 -19.3 47.7 11.8 2.8 88 91 A K H <4 S+ 0 0 119 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.878 110.3 29.5 -56.0 -37.1 50.2 9.0 2.9 89 92 A Y H << S+ 0 0 32 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.483 131.6 37.3-103.0 -8.3 47.3 6.6 2.1 90 93 A W >< + 0 0 36 -4,-0.9 3,-1.7 3,-0.1 -1,-0.2 -0.645 62.5 170.9-141.0 79.0 45.2 9.0 0.2 91 94 A P T 3 S+ 0 0 82 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.714 74.7 69.1 -68.4 -17.6 47.5 11.2 -1.9 92 95 A E T 3 S+ 0 0 108 1,-0.2 2,-2.1 -3,-0.1 3,-0.2 0.630 75.3 91.3 -69.4 -14.0 44.5 12.7 -3.8 93 96 A L < + 0 0 1 -3,-1.7 -1,-0.2 1,-0.2 -3,-0.1 -0.537 49.5 148.6 -83.3 76.1 43.6 14.5 -0.5 94 97 A T + 0 0 99 -2,-2.1 -1,-0.2 3,-0.0 5,-0.1 0.538 18.9 122.0 -91.8 -12.4 45.6 17.6 -1.4 95 98 A A > - 0 0 20 -3,-0.2 3,-2.1 1,-0.1 4,-0.2 -0.311 68.4-125.0 -59.7 139.6 43.6 20.3 0.3 96 99 A K G > S+ 0 0 172 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.702 101.8 74.0 -69.6 -19.2 45.9 22.2 2.8 97 100 A Q G 3 S+ 0 0 40 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.686 88.5 65.6 -62.4 -15.7 43.6 21.6 5.9 98 101 A W G X S+ 0 0 2 -3,-2.1 3,-2.0 2,-0.1 -12,-0.3 0.592 71.7 111.1 -83.9 -11.7 44.8 18.0 5.8 99 102 A N T < S+ 0 0 109 -3,-1.7 3,-0.1 1,-0.3 -5,-0.0 -0.469 88.1 15.4 -63.0 125.0 48.4 18.9 6.7 100 103 A G T 3 S+ 0 0 54 1,-0.2 2,-0.7 -2,-0.2 -1,-0.3 0.327 92.5 123.9 91.9 -8.3 49.0 17.7 10.2 101 104 A I < - 0 0 1 -3,-2.0 -15,-2.7 40,-0.1 -14,-0.3 -0.803 42.4-172.7 -88.8 114.5 46.0 15.3 10.3 102 105 A T B > -M 85 0E 22 -2,-0.7 4,-1.9 -17,-0.3 3,-0.2 -0.500 40.8-102.4-100.8 169.6 47.2 11.8 11.1 103 106 A L H > S+ 0 0 0 -19,-2.3 4,-2.5 -22,-0.3 5,-0.2 0.850 122.3 60.5 -58.6 -35.3 45.6 8.4 11.2 104 107 A L H > S+ 0 0 8 -22,-2.5 4,-1.7 -20,-0.2 6,-0.2 0.942 103.1 50.7 -53.8 -47.9 45.6 8.7 15.0 105 108 A H H 4>S+ 0 0 23 -23,-0.3 5,-2.1 -3,-0.2 6,-0.7 0.911 111.9 47.0 -60.3 -45.1 43.3 11.9 14.6 106 109 A L H ><5S+ 0 0 0 -4,-1.9 3,-1.0 1,-0.2 -1,-0.2 0.939 112.2 49.4 -59.7 -46.4 40.9 10.0 12.3 107 110 A A H 3<5S+ 0 0 0 -4,-2.5 160,-0.6 1,-0.2 -1,-0.2 0.770 118.3 39.1 -63.6 -29.5 40.7 6.9 14.6 108 111 A T T 3<5S- 0 0 0 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.171 108.8-113.6-112.9 13.0 40.0 9.0 17.7 109 112 A Y T < 5S+ 0 0 3 -3,-1.0 37,-2.2 -4,-0.4 4,-0.2 0.762 84.4 116.2 62.1 29.6 37.7 11.7 16.4 110 113 A T < + 0 0 0 -5,-2.1 32,-3.3 -6,-0.2 33,-0.4 0.107 28.3 111.5-114.5 20.2 40.3 14.5 17.0 111 114 A A S S- 0 0 2 -6,-0.7 -1,-0.1 30,-0.2 -5,-0.1 0.671 102.4 -83.8 -69.3 -18.4 40.9 15.6 13.3 112 115 A G S S- 0 0 0 32,-0.4 26,-1.6 -3,-0.2 27,-1.3 0.661 89.7 -32.7 119.4 36.1 39.3 18.9 14.1 113 116 A G + 0 0 16 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.798 65.8 178.8 97.7 33.4 35.5 18.5 13.7 114 117 A L - 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