==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-JUN-06 2HDS . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI K12; . AUTHOR K.BABAOGLU,B.K.SHOICHET . 716 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28256.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 515 71.9 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 . 135 18.9 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 . 40 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 89 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 26.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 3.1 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 1 2 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 . 3 9 6 2 0 2 4 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 93 0, 0.0 2,-0.1 0, 0.0 35,-0.0 0.000 360.0 360.0 360.0 158.3 22.7 -20.1 35.4 2 5 A P >> - 0 0 49 0, 0.0 4,-2.4 0, 0.0 3,-0.7 -0.406 360.0-129.6 -57.4 136.8 23.8 -18.8 38.8 3 6 A Q H 3> S+ 0 0 142 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.852 105.2 58.6 -62.3 -34.1 20.7 -17.5 40.5 4 7 A Q H 3> S+ 0 0 105 2,-0.2 4,-2.4 1,-0.2 -1,-0.3 0.895 109.5 44.8 -64.1 -38.7 22.3 -14.2 41.4 5 8 A I H <> S+ 0 0 0 -3,-0.7 4,-2.4 2,-0.2 5,-0.3 0.944 113.1 50.8 -69.0 -48.6 23.0 -13.5 37.6 6 9 A N H X S+ 0 0 57 -4,-2.4 4,-2.5 1,-0.2 5,-0.3 0.939 114.4 44.5 -49.9 -50.3 19.5 -14.7 36.7 7 10 A D H X S+ 0 0 35 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.939 113.6 45.7 -69.2 -47.5 17.9 -12.4 39.2 8 11 A I H X S+ 0 0 33 -4,-2.4 4,-1.6 -5,-0.2 5,-0.2 0.901 116.0 47.8 -65.1 -37.3 19.8 -9.2 38.6 9 12 A V H X S+ 0 0 0 -4,-2.4 4,-2.9 -5,-0.2 5,-0.4 0.975 115.9 41.6 -66.8 -53.3 19.5 -9.5 34.9 10 13 A H H X S+ 0 0 66 -4,-2.5 4,-1.9 -5,-0.3 -2,-0.2 0.909 115.8 50.4 -62.4 -39.8 15.7 -10.2 34.9 11 14 A R H < S+ 0 0 173 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.807 118.2 38.2 -70.8 -26.6 15.0 -7.6 37.5 12 15 A T H X S+ 0 0 9 -4,-1.6 4,-1.1 -3,-0.3 -2,-0.2 0.872 121.2 40.6 -86.3 -48.0 16.9 -4.9 35.7 13 16 A I H X S+ 0 0 0 -4,-2.9 4,-2.7 -5,-0.2 5,-0.3 0.874 103.0 64.7 -79.1 -35.2 16.0 -5.7 32.1 14 17 A T H X S+ 0 0 72 -4,-1.9 4,-1.9 -5,-0.4 -1,-0.2 0.944 108.8 40.2 -57.6 -49.2 12.3 -6.5 32.4 15 18 A P H > S+ 0 0 55 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.863 111.8 57.8 -69.5 -28.2 11.4 -3.0 33.6 16 19 A L H X S+ 0 0 8 -4,-1.1 4,-2.6 2,-0.2 6,-0.2 0.933 107.4 48.0 -58.2 -49.2 13.8 -1.4 31.1 17 20 A I H X>S+ 0 0 29 -4,-2.7 5,-1.7 1,-0.2 4,-1.0 0.910 114.0 46.4 -59.8 -41.8 12.0 -3.2 28.3 18 21 A E H <5S+ 0 0 150 -4,-1.9 3,-0.5 -5,-0.3 -2,-0.2 0.945 114.8 45.8 -65.7 -47.7 8.6 -2.0 29.6 19 22 A Q H <5S+ 0 0 140 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.879 121.0 37.7 -64.9 -38.7 9.7 1.6 30.1 20 23 A Q H <5S- 0 0 47 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.484 102.6-127.8 -93.3 -5.6 11.4 1.9 26.8 21 24 A K T <5 + 0 0 166 -4,-1.0 -3,-0.2 -3,-0.5 -4,-0.1 0.898 40.9 178.0 56.9 46.2 8.9 -0.2 24.8 22 25 A I < - 0 0 7 -5,-1.7 -1,-0.2 -6,-0.2 3,-0.1 -0.653 22.9-153.8 -79.8 125.1 11.6 -2.4 23.4 23 26 A P S S+ 0 0 27 0, 0.0 19,-2.4 0, 0.0 2,-0.3 0.897 73.3 2.6 -68.7 -37.9 10.1 -5.2 21.2 24 27 A G E +A 41 0A 1 17,-0.3 314,-1.8 19,-0.1 2,-0.3 -0.996 64.4 179.8-152.4 147.5 13.0 -7.6 21.6 25 28 A M E -AB 40 337A 0 15,-2.2 15,-2.3 -2,-0.3 2,-0.4 -0.999 11.7-163.7-150.2 147.7 16.2 -7.9 23.5 26 29 A A E -AB 39 336A 0 310,-2.5 310,-3.0 -2,-0.3 2,-0.4 -0.993 12.5-172.8-130.0 141.0 19.1 -10.2 24.1 27 30 A V E -AB 38 335A 0 11,-2.7 11,-2.3 -2,-0.4 2,-0.4 -0.994 6.7-168.4-131.9 138.0 21.6 -10.0 27.0 28 31 A A E -AB 37 334A 0 306,-2.2 306,-2.3 -2,-0.4 2,-0.5 -0.994 4.0-164.2-119.7 137.3 24.8 -11.8 27.7 29 32 A V E -AB 36 333A 0 7,-2.5 7,-2.2 -2,-0.4 2,-0.6 -0.977 7.7-154.6-113.6 130.8 26.6 -11.7 31.0 30 33 A I E +AB 35 332A 0 302,-2.7 302,-2.2 -2,-0.5 2,-0.4 -0.935 20.6 177.7-101.8 117.8 30.2 -12.9 31.1 31 34 A Y E > S-A 34 0A 54 3,-2.5 3,-2.4 -2,-0.6 300,-0.2 -0.995 70.5 -11.6-131.5 121.9 30.9 -14.0 34.7 32 35 A Q T 3 S- 0 0 118 297,-0.5 299,-0.2 -2,-0.4 -1,-0.1 0.870 131.0 -57.0 49.4 33.7 34.2 -15.4 35.7 33 36 A G T 3 S+ 0 0 29 297,-1.8 -1,-0.3 1,-0.2 298,-0.1 0.301 116.0 108.7 92.9 -13.5 34.8 -15.7 31.9 34 37 A K E < -A 31 0A 128 -3,-2.4 -3,-2.5 296,-0.2 2,-0.3 -0.805 63.9-123.6-102.0 143.4 31.7 -17.8 31.1 35 38 A P E -A 30 0A 41 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.654 19.6-171.7 -93.6 148.2 28.7 -16.6 29.2 36 39 A Y E -A 29 0A 51 -7,-2.2 -7,-2.5 -2,-0.3 2,-0.3 -0.999 15.2-150.9-133.6 130.2 25.1 -16.6 30.3 37 40 A Y E +A 28 0A 55 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.815 15.5 178.7-115.1 148.0 22.3 -15.6 28.0 38 41 A F E -A 27 0A 14 -11,-2.3 -11,-2.7 -2,-0.3 2,-0.3 -0.992 6.0-173.1-144.0 140.8 18.8 -14.1 28.3 39 42 A T E -A 26 0A 52 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.972 3.4-178.5-139.4 153.6 16.2 -13.2 25.7 40 43 A W E -A 25 0A 38 -15,-2.3 -15,-2.2 -2,-0.3 11,-0.1 -0.997 43.4 -17.0-143.7 146.9 12.9 -11.4 25.6 41 44 A G E S-A 24 0A 37 -2,-0.3 10,-2.2 -17,-0.2 2,-0.4 -0.196 86.8 -19.7 71.4-151.3 10.2 -10.5 23.1 42 45 A Y E -I 50 0B 105 -19,-2.4 3,-0.2 8,-0.3 296,-0.1 -0.881 18.4-172.1-120.0 131.6 10.3 -10.4 19.4 43 46 A A E S+ 0 0 7 6,-2.3 155,-2.6 -2,-0.4 2,-0.4 0.780 101.3 19.9 -75.2 -34.9 12.8 -10.2 16.6 44 47 A D E > -I 49 0B 20 5,-1.7 5,-2.0 153,-0.2 4,-0.5 -0.930 69.2-167.9-140.9 108.0 9.9 -9.7 14.2 45 48 A I T > 5S+ 0 0 86 -2,-0.4 3,-1.1 -3,-0.2 -1,-0.1 0.948 87.5 47.9 -61.8 -50.3 6.6 -8.6 15.7 46 49 A A T 3 5S+ 0 0 88 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.864 117.9 40.6 -64.9 -37.0 4.4 -9.2 12.6 47 50 A K T 3 5S- 0 0 150 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.367 106.6-126.4 -90.4 0.8 5.8 -12.8 12.0 48 51 A K T < 5 + 0 0 164 -3,-1.1 -3,-0.2 -4,-0.5 -2,-0.1 0.808 49.9 161.9 56.4 38.5 5.9 -13.6 15.8 49 52 A Q E < -I 44 0B 95 -5,-2.0 -6,-2.3 1,-0.0 -5,-1.7 -0.754 30.2-138.6 -92.6 125.1 9.5 -14.5 15.7 50 53 A P E -I 42 0B 68 0, 0.0 2,-0.3 0, 0.0 -8,-0.3 -0.372 21.7-101.8 -76.6 158.2 11.0 -14.5 19.2 51 54 A V + 0 0 4 -10,-2.2 2,-0.2 -26,-0.1 -12,-0.1 -0.639 50.4 174.7 -71.7 131.8 14.5 -13.3 20.0 52 55 A T > - 0 0 58 -2,-0.3 3,-1.4 143,-0.1 172,-0.3 -0.758 50.6 -93.1-127.8 178.6 16.8 -16.2 20.4 53 56 A Q T 3 S+ 0 0 72 1,-0.3 172,-1.1 -2,-0.2 171,-0.2 0.610 127.0 52.8 -70.8 -11.4 20.5 -16.6 21.0 54 57 A Q T 3 S+ 0 0 63 169,-0.1 -1,-0.3 170,-0.1 2,-0.2 0.362 79.4 120.0-101.1 0.3 20.8 -16.8 17.2 55 58 A T < - 0 0 5 -3,-1.4 169,-0.5 141,-0.1 2,-0.5 -0.474 59.6-134.5 -69.7 132.9 19.0 -13.6 16.4 56 59 A L B -j 196 0C 2 139,-3.0 141,-2.2 -2,-0.2 2,-0.3 -0.769 22.9-172.3 -88.3 132.0 21.1 -11.0 14.5 57 60 A F E -K 222 0D 0 165,-2.6 165,-2.1 -2,-0.5 2,-0.5 -0.906 30.4-110.0-117.8 148.9 21.0 -7.4 15.7 58 61 A E E -K 221 0D 2 -2,-0.3 163,-0.2 163,-0.2 279,-0.2 -0.691 24.4-161.4 -75.0 123.0 22.5 -4.3 14.1 59 62 A L > - 0 0 0 161,-2.6 3,-2.1 -2,-0.5 262,-0.2 0.659 16.6-174.1 -79.2 -19.0 25.4 -3.3 16.3 60 63 A G G > S+ 0 0 0 158,-0.5 3,-2.5 160,-0.5 160,-0.4 -0.276 72.0 0.0 56.6-136.0 25.6 0.3 14.9 61 64 A S G > S+ 0 0 14 254,-0.6 3,-1.9 1,-0.3 -1,-0.3 0.618 116.5 80.4 -66.2 -10.0 28.5 2.1 16.4 62 65 A V G X> S+ 0 0 0 -3,-2.1 3,-2.0 1,-0.3 4,-0.6 0.808 79.5 76.3 -61.8 -21.2 29.6 -0.9 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.5 4,-1.9 1,-0.3 3,-0.8 0.785 76.9 73.7 -52.8 -30.6 31.0 -1.9 15.0 64 67 A K H <> S+ 0 0 0 -3,-1.9 4,-2.5 153,-0.4 -1,-0.3 0.743 86.4 61.8 -60.8 -26.5 33.8 0.6 15.7 65 68 A T H <> S+ 0 0 0 -3,-2.0 4,-2.0 202,-0.3 -1,-0.3 0.882 104.9 46.8 -65.3 -39.2 35.3 -1.8 18.2 66 69 A F H S+ 0 0 2 -4,-2.0 5,-2.2 2,-0.2 6,-0.9 0.888 109.4 49.0 -65.2 -38.3 47.3 -4.1 10.9 75 78 A I H ><5S+ 0 0 12 -4,-2.1 3,-1.7 1,-0.2 -2,-0.2 0.942 110.7 50.2 -62.8 -48.8 49.6 -2.2 13.1 76 79 A A H 3<5S+ 0 0 23 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.827 107.5 54.2 -62.3 -32.6 50.8 -5.5 14.7 77 80 A R T 3<5S- 0 0 108 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.502 115.3-118.0 -74.2 -9.6 51.4 -6.9 11.2 78 81 A G T < 5S+ 0 0 65 -3,-1.7 -3,-0.2 -4,-0.3 -2,-0.1 0.643 82.2 120.1 78.8 15.1 53.6 -3.9 10.4 79 82 A E S - 0 0 65 -2,-0.3 3,-1.7 4,-0.1 22,-0.3 -0.996 16.8-138.4-125.3 139.3 51.6 2.9 11.8 82 85 A L T 3 S+ 0 0 8 -2,-0.4 22,-2.4 1,-0.3 23,-0.3 0.745 106.5 59.8 -66.1 -22.1 49.2 5.1 13.7 83 86 A S T 3 S+ 0 0 24 576,-0.3 -1,-0.3 20,-0.2 575,-0.2 0.552 83.6 109.9 -80.9 -6.8 51.8 7.9 13.6 84 87 A D S < S- 0 0 6 -3,-1.7 19,-2.2 1,-0.1 20,-0.2 -0.395 77.9-108.2 -68.9 143.0 51.7 7.8 9.6 85 88 A P B >> -M 102 0E 59 0, 0.0 3,-1.6 0, 0.0 4,-0.5 -0.420 22.8-121.4 -63.8 144.7 50.1 10.7 7.9 86 89 A T H >> S+ 0 0 0 15,-2.6 3,-1.5 12,-0.3 4,-0.9 0.882 111.8 64.8 -50.8 -41.9 46.8 10.0 6.3 87 90 A T H 34 S+ 0 0 45 14,-0.3 -1,-0.3 1,-0.3 6,-0.1 0.705 85.2 70.7 -65.7 -16.0 48.3 11.0 3.0 88 91 A K H <4 S+ 0 0 116 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.887 111.0 32.7 -62.0 -34.7 50.7 8.1 3.1 89 92 A Y H << S+ 0 0 28 -3,-1.5 -2,-0.2 -4,-0.5 -1,-0.2 0.545 132.7 31.4 -99.7 -9.8 47.7 5.9 2.4 90 93 A W >< + 0 0 28 -4,-0.9 3,-2.2 3,-0.1 -1,-0.2 -0.611 63.1 171.0-147.5 73.1 45.7 8.3 0.3 91 94 A P T 3 S+ 0 0 83 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.741 73.3 72.8 -62.6 -20.7 48.1 10.5 -1.6 92 95 A E T 3 S+ 0 0 105 1,-0.2 2,-2.0 2,-0.1 3,-0.2 0.610 72.4 92.4 -66.4 -15.0 45.2 11.9 -3.6 93 96 A L < + 0 0 2 -3,-2.2 -1,-0.2 1,-0.2 -3,-0.1 -0.571 49.9 151.5 -79.4 77.4 44.3 13.8 -0.5 94 97 A T + 0 0 106 -2,-2.0 -1,-0.2 3,-0.0 5,-0.1 0.545 21.0 118.3 -90.0 -11.1 46.3 16.8 -1.5 95 98 A A > - 0 0 23 -3,-0.2 3,-1.9 1,-0.1 4,-0.2 -0.308 69.9-123.0 -67.9 145.4 44.4 19.6 0.2 96 99 A K G > S+ 0 0 173 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.703 101.4 72.5 -67.8 -23.8 46.5 21.4 2.7 97 100 A Q G 3 S+ 0 0 34 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.676 87.8 68.5 -65.2 -16.6 44.3 20.9 5.8 98 101 A W G X S+ 0 0 2 -3,-1.9 3,-2.2 2,-0.1 -1,-0.3 0.616 70.5 113.3 -76.4 -16.3 45.4 17.3 5.7 99 102 A N T < S+ 0 0 119 -3,-1.8 3,-0.1 1,-0.3 -5,-0.0 -0.426 86.8 12.8 -57.1 123.7 49.0 18.2 6.7 100 103 A G T 3 S+ 0 0 53 1,-0.2 2,-0.7 -2,-0.2 -1,-0.3 0.408 91.3 126.8 90.3 -4.2 49.6 16.8 10.1 101 104 A I < - 0 0 1 -3,-2.2 -15,-2.6 4,-0.0 -14,-0.3 -0.823 41.0-169.9 -91.1 117.1 46.5 14.6 10.3 102 105 A T B > -M 85 0E 17 -2,-0.7 4,-1.9 -17,-0.3 5,-0.2 -0.480 39.4-103.6-100.0 169.1 47.6 11.1 11.2 103 106 A L H > S+ 0 0 0 -19,-2.2 4,-2.6 -22,-0.3 -20,-0.2 0.872 122.1 60.1 -57.7 -37.0 45.9 7.7 11.3 104 107 A L H > S+ 0 0 14 -22,-2.4 4,-1.5 -20,-0.2 6,-0.3 0.925 102.9 50.8 -56.0 -48.0 45.8 8.1 15.1 105 108 A H H >>S+ 0 0 22 -23,-0.3 5,-2.0 1,-0.2 6,-0.7 0.921 111.7 47.2 -58.1 -45.4 43.7 11.3 14.7 106 109 A L H ><5S+ 0 0 0 -4,-1.9 3,-0.9 1,-0.2 -1,-0.2 0.927 112.1 49.6 -59.6 -47.2 41.3 9.5 12.4 107 110 A A H 3<5S+ 0 0 0 -4,-2.6 160,-0.6 1,-0.2 -1,-0.2 0.741 118.0 38.8 -65.2 -25.2 40.9 6.5 14.7 108 111 A T H 3<5S- 0 0 0 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.204 108.7-111.4-117.8 12.2 40.3 8.6 17.8 109 112 A Y T <<5S+ 0 0 3 -3,-0.9 37,-2.2 -4,-0.5 4,-0.2 0.750 85.2 115.9 67.3 27.2 38.1 11.5 16.5 110 113 A T < + 0 0 0 -5,-2.0 32,-3.1 -6,-0.3 33,-0.5 0.182 28.9 109.0-115.4 19.1 40.8 14.0 17.0 111 114 A A S S- 0 0 2 -6,-0.7 -1,-0.2 30,-0.2 -5,-0.1 0.648 102.6 -81.6 -73.1 -15.2 41.5 15.2 13.4 112 115 A G S S- 0 0 0 32,-0.4 26,-2.1 -3,-0.2 27,-1.2 0.641 89.8 -36.1 119.2 34.0 39.9 18.6 14.0 113 116 A G - 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