==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-NOV-01 1KDS . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.A.POWERS,B.K.SHOICHET . 716 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27490.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 508 70.9 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 . 136 19.0 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 . 84 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 192 26.8 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 2 3 0 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 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 83 0, 0.0 35,-0.0 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 143.6 23.7 -20.0 35.4 2 5 A P > - 0 0 55 0, 0.0 4,-2.6 0, 0.0 5,-0.2 -0.179 360.0-121.0 -49.0 141.3 24.4 -19.5 39.2 3 6 A Q H > S+ 0 0 149 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.872 111.9 61.3 -54.6 -36.6 21.3 -18.4 41.0 4 7 A Q H > S+ 0 0 113 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.959 109.9 37.2 -54.6 -57.6 23.2 -15.2 42.0 5 8 A I H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.920 115.0 55.6 -63.1 -44.0 23.8 -14.1 38.4 6 9 A N H X S+ 0 0 55 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.891 110.7 45.3 -56.0 -41.7 20.4 -15.3 37.3 7 10 A D H X S+ 0 0 54 -4,-2.7 4,-2.5 -5,-0.2 5,-0.2 0.938 111.6 49.0 -69.3 -49.6 18.7 -13.2 40.0 8 11 A I H X S+ 0 0 8 -4,-2.2 4,-1.1 -5,-0.2 5,-0.2 0.913 114.1 49.1 -56.7 -43.8 20.6 -9.9 39.5 9 12 A V H >X S+ 0 0 0 -4,-2.4 4,-3.1 -5,-0.2 3,-0.7 0.969 114.7 40.0 -62.1 -58.6 20.0 -10.1 35.7 10 13 A H H 3X S+ 0 0 66 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.856 112.2 57.0 -62.0 -35.4 16.2 -10.8 35.8 11 14 A R H 3< S+ 0 0 183 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.787 118.5 33.8 -65.3 -27.2 15.7 -8.3 38.6 12 15 A T H S+ 0 0 48 0, 0.0 4,-3.3 0, 0.0 5,-0.3 0.866 113.5 58.0 -63.1 -31.5 11.6 -3.8 34.5 16 19 A L H X S+ 0 0 11 -4,-1.0 4,-2.8 1,-0.2 5,-0.2 0.957 107.4 45.0 -60.6 -51.1 13.9 -2.2 31.9 17 20 A I H X>S+ 0 0 32 -4,-2.8 5,-1.7 1,-0.2 4,-0.8 0.873 116.3 48.4 -60.0 -38.0 12.1 -4.1 29.0 18 21 A E H <5S+ 0 0 149 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.940 114.5 42.9 -68.9 -49.1 8.8 -3.2 30.5 19 22 A Q H <5S+ 0 0 143 -4,-3.3 -2,-0.2 1,-0.2 -3,-0.2 0.918 122.6 38.3 -63.3 -45.9 9.5 0.5 31.0 20 23 A Q H <5S- 0 0 46 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.534 102.7-129.6 -84.5 -7.4 11.2 1.0 27.7 21 24 A K T <5 - 0 0 69 -4,-0.8 -3,-0.2 -5,-0.2 -4,-0.1 0.938 37.0-177.5 57.5 48.6 8.8 -1.3 25.8 22 25 A I < - 0 0 8 -5,-1.7 -1,-0.2 -6,-0.2 3,-0.1 -0.689 19.7-154.8 -81.9 122.0 11.6 -3.3 24.2 23 26 A P S S+ 0 0 24 0, 0.0 19,-2.5 0, 0.0 2,-0.3 0.887 73.6 4.4 -64.6 -40.7 10.3 -6.0 21.9 24 27 A G E -A 41 0A 2 17,-0.3 314,-1.4 19,-0.1 2,-0.3 -0.998 65.1-178.7-147.8 148.9 13.3 -8.3 22.1 25 28 A M E -AB 40 337A 0 15,-2.3 15,-2.3 -2,-0.3 2,-0.4 -0.999 11.9-165.6-152.9 145.8 16.5 -8.4 24.0 26 29 A A E -AB 39 336A 0 310,-2.5 310,-2.9 -2,-0.3 2,-0.4 -0.991 14.0-176.1-129.6 135.8 19.7 -10.6 24.4 27 30 A V E -AB 38 335A 0 11,-2.6 11,-2.3 -2,-0.4 2,-0.4 -0.997 8.2-170.9-136.0 139.1 22.1 -10.2 27.3 28 31 A A E -AB 37 334A 0 306,-2.0 306,-1.9 -2,-0.4 2,-0.5 -0.998 4.9-164.2-129.2 130.2 25.4 -11.9 28.0 29 32 A V E -AB 36 333A 0 7,-2.2 7,-1.7 -2,-0.4 2,-0.8 -0.964 8.7-153.0-112.8 128.5 27.2 -11.6 31.3 30 33 A I E -AB 35 332A 0 302,-2.4 302,-1.7 -2,-0.5 2,-0.5 -0.905 19.2-179.6-102.0 111.9 30.8 -12.7 31.4 31 34 A Y E > -AB 34 331A 50 3,-2.8 3,-1.8 -2,-0.8 300,-0.2 -0.961 69.7 -16.5-117.9 119.6 31.6 -13.8 34.9 32 35 A Q T 3 S- 0 0 138 298,-0.8 -1,-0.2 -2,-0.5 299,-0.1 0.909 129.9 -53.7 54.5 43.2 35.1 -15.0 35.7 33 36 A G T 3 S+ 0 0 29 297,-1.4 -1,-0.3 1,-0.2 298,-0.1 0.217 117.7 105.2 80.7 -14.9 35.7 -15.4 32.0 34 37 A K E < -A 31 0A 114 -3,-1.8 -3,-2.8 198,-0.0 2,-0.3 -0.792 63.6-130.3-102.4 142.3 32.7 -17.6 31.3 35 38 A P E -A 30 0A 14 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.643 15.3-166.9 -94.8 150.3 29.5 -16.3 29.5 36 39 A Y E -A 29 0A 51 -7,-1.7 -7,-2.2 -2,-0.3 2,-0.3 -1.000 15.1-146.1-132.2 130.0 25.9 -16.7 30.6 37 40 A Y E -A 28 0A 63 -2,-0.4 2,-0.4 -9,-0.2 -9,-0.2 -0.774 16.1-179.4-107.2 146.8 23.1 -15.9 28.2 38 41 A F E -A 27 0A 16 -11,-2.3 -11,-2.6 -2,-0.3 2,-0.4 -0.999 6.5-172.6-139.1 136.1 19.6 -14.5 28.7 39 42 A T E +A 26 0A 59 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.984 4.3 177.5-135.1 146.1 16.9 -13.9 26.1 40 43 A W E -A 25 0A 44 -15,-2.3 -15,-2.3 -2,-0.4 -2,-0.0 -0.984 42.6 -16.8-142.9 151.4 13.5 -12.2 26.1 41 44 A G E S-A 24 0A 37 -2,-0.3 10,-1.9 -17,-0.2 2,-0.3 -0.071 85.6 -22.8 63.3-151.0 10.8 -11.3 23.6 42 45 A Y E -I 50 0B 109 -19,-2.5 3,-0.2 8,-0.3 296,-0.2 -0.764 16.6-171.4-112.7 149.0 10.7 -11.2 19.8 43 46 A A E S+ 0 0 8 6,-3.2 155,-2.7 1,-0.3 2,-0.3 0.642 102.4 23.2 -98.1 -26.7 13.1 -10.7 16.9 44 47 A D E > -I 49 0B 37 5,-1.5 5,-2.0 153,-0.2 4,-0.4 -0.874 68.1-169.4-144.0 103.7 10.0 -10.4 14.7 45 48 A I T 5S+ 0 0 82 -2,-0.3 3,-0.3 -3,-0.2 -1,-0.1 0.842 87.3 49.5 -61.7 -38.7 6.8 -9.4 16.3 46 49 A A T 5S+ 0 0 86 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.925 118.1 36.6 -69.0 -48.7 4.6 -10.2 13.3 47 50 A K T 5S- 0 0 49 2,-0.1 -1,-0.2 1,-0.0 -2,-0.2 0.361 107.1-126.8 -85.9 5.7 6.0 -13.7 12.6 48 51 A K T 5 + 0 0 148 -4,-0.4 -3,-0.2 -3,-0.3 -2,-0.1 0.862 47.6 167.2 49.7 42.6 6.2 -14.2 16.4 49 52 A Q E < -I 44 0B 103 -5,-2.0 -6,-3.2 1,-0.0 -5,-1.5 -0.768 28.4-133.7 -88.2 124.9 9.9 -15.2 16.1 50 53 A P E -I 42 0B 74 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.307 18.2-106.2 -76.9 161.0 11.7 -15.3 19.5 51 54 A V + 0 0 5 -10,-1.9 2,-0.2 -26,-0.1 -26,-0.1 -0.713 49.4 170.9 -82.8 133.2 15.1 -13.9 20.3 52 55 A T > - 0 0 49 -2,-0.4 3,-1.0 143,-0.1 172,-0.3 -0.717 53.1 -89.1-131.8-177.1 17.6 -16.7 20.6 53 56 A Q T 3 S+ 0 0 69 1,-0.2 172,-0.8 -2,-0.2 171,-0.1 0.544 127.1 54.0 -74.8 -2.5 21.4 -16.9 20.9 54 57 A Q T 3 S+ 0 0 97 169,-0.1 -1,-0.2 170,-0.1 2,-0.1 0.462 79.1 116.7-107.8 -4.7 21.5 -17.0 17.1 55 58 A T < - 0 0 5 -3,-1.0 2,-0.4 141,-0.1 169,-0.4 -0.386 61.6-133.3 -65.6 139.6 19.5 -13.8 16.5 56 59 A L B -j 196 0C 0 139,-3.2 141,-2.0 136,-0.2 2,-0.3 -0.827 22.2-169.6 -98.3 134.7 21.4 -11.1 14.7 57 60 A F E -K 222 0D 1 165,-3.0 165,-2.2 -2,-0.4 2,-0.5 -0.909 29.1-111.5-121.4 149.1 21.3 -7.6 16.1 58 61 A E E -K 221 0D 4 -2,-0.3 163,-0.2 163,-0.2 279,-0.2 -0.687 24.3-160.1 -77.9 128.9 22.5 -4.3 14.5 59 62 A L > - 0 0 0 161,-2.5 3,-2.1 -2,-0.5 262,-0.2 0.628 16.0-171.5 -85.5 -15.4 25.4 -3.2 16.6 60 63 A G G > S- 0 0 0 160,-0.5 3,-2.2 158,-0.5 160,-0.4 -0.310 71.4 -3.9 56.9-139.5 25.3 0.4 15.4 61 64 A S G > S+ 0 0 13 254,-0.3 3,-1.3 1,-0.3 4,-0.3 0.490 115.3 84.2 -65.7 -3.7 28.4 2.3 16.7 62 65 A V G X> S+ 0 0 0 -3,-2.1 3,-1.4 1,-0.3 4,-0.6 0.746 79.0 74.3 -66.5 -18.3 29.6 -0.7 18.7 63 66 A S H X> S+ 0 0 0 -3,-2.2 4,-2.1 1,-0.3 3,-1.0 0.830 79.3 71.0 -59.9 -31.2 31.0 -1.4 15.3 64 67 A K H <> S+ 0 0 0 -3,-1.3 4,-2.5 153,-0.4 -1,-0.3 0.762 89.1 60.0 -58.9 -26.9 33.6 1.3 15.9 65 68 A T H <> S+ 0 0 0 -3,-1.4 4,-1.7 -4,-0.3 -1,-0.3 0.870 106.1 48.1 -69.4 -33.4 35.3 -0.9 18.5 66 69 A F H S+ 0 0 4 -4,-2.2 5,-2.3 1,-0.2 6,-1.0 0.812 108.8 50.3 -64.4 -31.2 47.3 -2.8 10.9 75 78 A I H ><5S+ 0 0 14 -4,-1.5 3,-1.5 2,-0.2 -1,-0.2 0.915 108.3 51.1 -71.9 -44.4 49.6 -0.7 13.1 76 79 A A H 3<5S+ 0 0 23 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.834 107.4 54.9 -61.6 -31.2 51.0 -3.9 14.7 77 80 A R T 3<5S- 0 0 106 -4,-1.8 -1,-0.3 167,-0.1 -2,-0.2 0.586 114.0-121.1 -77.4 -11.2 51.6 -5.2 11.2 78 81 A G T < 5S+ 0 0 62 -3,-1.5 -3,-0.2 -4,-0.2 -2,-0.1 0.665 80.7 121.0 78.6 15.6 53.6 -2.1 10.4 79 82 A E S - 0 0 17 -2,-0.3 3,-1.2 4,-0.1 22,-0.3 -0.985 16.1-140.2-132.1 140.7 51.3 4.6 11.7 82 85 A L T 3 S+ 0 0 10 -2,-0.4 22,-1.9 1,-0.3 23,-0.3 0.701 105.0 62.0 -73.8 -17.4 49.0 6.7 13.8 83 86 A S T 3 S+ 0 0 36 576,-0.2 -1,-0.3 20,-0.2 575,-0.1 0.478 83.0 107.8 -85.0 -3.2 51.5 9.5 13.5 84 87 A D S < S- 0 0 25 -3,-1.2 19,-1.8 1,-0.1 20,-0.2 -0.489 76.5-111.7 -79.0 144.5 51.2 9.6 9.7 85 88 A P B > -M 102 0E 46 0, 0.0 3,-1.7 0, 0.0 4,-0.3 -0.446 24.4-121.5 -71.8 148.6 49.4 12.4 7.9 86 89 A T G >> S+ 0 0 0 15,-2.8 3,-1.7 12,-0.3 4,-0.7 0.819 109.7 65.9 -58.1 -33.4 46.2 11.5 6.3 87 90 A T G 34 S+ 0 0 48 11,-0.3 -1,-0.3 14,-0.3 6,-0.2 0.664 84.7 72.9 -66.2 -15.6 47.5 12.6 2.9 88 91 A K G <4 S+ 0 0 126 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.771 109.2 32.3 -69.3 -22.2 50.0 9.8 3.0 89 92 A Y T <4 S+ 0 0 25 -3,-1.7 -1,-0.2 -4,-0.3 -2,-0.2 0.449 129.8 35.7-111.1 -7.5 47.1 7.4 2.3 90 93 A W >< + 0 0 38 -4,-0.7 3,-2.7 3,-0.1 -1,-0.2 -0.555 64.9 176.8-145.4 72.4 44.9 9.6 0.2 91 94 A P T 3 S+ 0 0 92 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.771 76.4 70.1 -48.7 -30.9 47.3 11.7 -1.9 92 95 A E T 3 + 0 0 106 1,-0.2 2,-2.2 -3,-0.1 3,-0.3 0.549 69.7 99.2 -67.4 -8.0 44.3 13.3 -3.6 93 96 A L < + 0 0 3 -3,-2.7 -1,-0.2 1,-0.2 -3,-0.1 -0.574 44.7 153.1 -81.2 79.7 43.6 15.1 -0.4 94 97 A T + 0 0 106 -2,-2.2 -1,-0.2 3,-0.0 5,-0.1 0.792 23.4 117.2 -81.4 -31.6 45.2 18.3 -1.6 95 98 A A > - 0 0 21 -3,-0.3 3,-1.8 1,-0.2 4,-0.1 -0.098 67.5-133.2 -42.6 128.8 43.3 20.8 0.4 96 99 A K G > S+ 0 0 76 1,-0.3 3,-2.0 2,-0.2 -1,-0.2 0.716 99.1 73.5 -61.0 -25.0 45.8 22.6 2.7 97 100 A Q G 3 S+ 0 0 57 1,-0.3 -1,-0.3 36,-0.2 3,-0.2 0.690 86.4 66.1 -64.6 -16.1 43.5 22.2 5.8 98 101 A W G X S+ 0 0 0 -3,-1.8 3,-1.5 1,-0.2 -11,-0.3 0.486 73.5 112.2 -83.4 -2.2 44.5 18.5 5.7 99 102 A N T < S+ 0 0 131 -3,-2.0 -12,-0.2 1,-0.3 -1,-0.2 0.857 86.0 14.7 -32.2 -82.9 48.1 19.6 6.6 100 103 A G T 3 S+ 0 0 45 -3,-0.2 2,-0.7 -15,-0.1 -1,-0.3 -0.107 90.1 124.0 -96.9 36.7 48.7 18.3 10.1 101 104 A I < - 0 0 2 -3,-1.5 -15,-2.8 40,-0.1 -14,-0.3 -0.873 42.7-168.5 -99.4 110.7 45.7 15.9 10.4 102 105 A T B > -M 85 0E 23 -2,-0.7 4,-1.8 -17,-0.3 3,-0.2 -0.418 38.9-102.7 -93.7 169.4 47.1 12.5 11.3 103 106 A L H > S+ 0 0 0 -19,-1.8 4,-2.8 -22,-0.3 5,-0.2 0.835 122.2 60.8 -60.3 -31.2 45.4 9.1 11.4 104 107 A L H > S+ 0 0 8 -22,-1.9 4,-1.9 -20,-0.2 6,-0.3 0.936 102.3 49.6 -61.9 -46.3 45.3 9.5 15.2 105 108 A H H 4>S+ 0 0 23 -23,-0.3 5,-1.7 1,-0.2 6,-0.7 0.912 113.4 48.0 -58.4 -41.8 43.1 12.6 14.9 106 109 A L H ><5S+ 0 0 0 -4,-1.8 3,-1.1 1,-0.2 -2,-0.2 0.952 111.9 46.9 -63.7 -51.5 40.8 10.7 12.6 107 110 A A H 3<5S+ 0 0 0 -4,-2.8 160,-0.5 1,-0.2 -1,-0.2 0.763 118.3 42.5 -62.3 -27.7 40.5 7.6 14.7 108 111 A T T 3<5S- 0 0 0 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.257 108.2-113.4-108.4 12.7 39.8 9.7 17.9 109 112 A Y T < 5S+ 0 0 4 -3,-1.1 37,-2.0 -4,-0.4 3,-0.3 0.678 85.2 115.1 67.5 18.9 37.4 12.4 16.6 110 113 A T < + 0 0 1 -5,-1.7 32,-3.2 -6,-0.3 33,-0.4 0.075 30.2 111.2-108.6 25.5 40.0 15.1 17.2 111 114 A A S S- 0 0 2 -6,-0.7 -1,-0.2 30,-0.2 -5,-0.1 0.724 98.7 -84.8 -70.5 -24.4 40.5 16.2 13.5 112 115 A G S S- 0 0 0 32,-0.3 26,-2.9 -3,-0.3 27,-1.3 0.657 88.5 -33.4 125.8 29.7 38.9 19.6 14.1 113 116 A G + 0 0 15 -4,-0.3 23,-0.1 31,-0.3 3,-0.1 0.683 68.0 173.6 106.1 18.4 35.2 19.3 13.7 114 117 A L - 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