==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-DEC-08 3FKW . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR Y.CHEN,A.MCREYNOLDS,B.K.SHOICHET . 711 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28379.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 507 71.3 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 . 134 18.8 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 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 190 26.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 3.0 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 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 . 4 8 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 79 0, 0.0 35,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 154.4 23.8 -19.9 35.0 2 5 A P > - 0 0 60 0, 0.0 4,-2.6 0, 0.0 3,-0.4 -0.355 360.0-113.8 -52.8 143.9 24.7 -19.8 38.7 3 6 A Q H > S+ 0 0 144 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.822 114.5 59.2 -57.0 -34.7 21.7 -18.5 40.6 4 7 A Q H > S+ 0 0 107 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.939 110.9 40.6 -58.3 -50.5 23.5 -15.3 41.6 5 8 A I H > S+ 0 0 0 -3,-0.4 4,-2.5 2,-0.2 5,-0.3 0.947 114.9 52.9 -63.7 -49.3 24.1 -14.3 37.9 6 9 A N H X S+ 0 0 56 -4,-2.6 4,-2.8 1,-0.2 5,-0.3 0.925 112.1 45.8 -47.7 -52.8 20.6 -15.5 36.9 7 10 A D H X S+ 0 0 40 -4,-3.1 4,-2.6 2,-0.2 5,-0.2 0.923 112.7 45.9 -66.8 -46.2 19.0 -13.3 39.6 8 11 A I H X S+ 0 0 31 -4,-2.3 4,-1.2 -5,-0.2 5,-0.2 0.919 116.5 47.5 -65.0 -39.0 20.9 -10.1 39.0 9 12 A V H >X S+ 0 0 0 -4,-2.5 4,-3.1 -5,-0.2 3,-0.6 0.975 116.4 41.2 -63.0 -54.4 20.4 -10.3 35.3 10 13 A H H 3X S+ 0 0 64 -4,-2.8 4,-2.0 -5,-0.3 -2,-0.2 0.898 114.4 51.7 -62.9 -39.8 16.7 -11.1 35.4 11 14 A R H 3< S+ 0 0 175 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.724 118.7 38.7 -68.9 -22.3 16.0 -8.5 38.2 12 15 A T H S+ 0 0 42 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.859 112.9 55.8 -61.5 -34.3 12.2 -4.0 34.4 16 19 A L H X S+ 0 0 9 -4,-1.1 4,-2.8 2,-0.2 5,-0.2 0.947 108.1 47.6 -61.7 -47.4 14.4 -2.5 31.7 17 20 A I H X>S+ 0 0 32 -4,-2.9 5,-1.5 1,-0.2 4,-0.9 0.912 114.6 47.2 -59.9 -42.7 12.5 -4.2 29.0 18 21 A E H <5S+ 0 0 143 -4,-2.0 3,-0.4 -5,-0.2 -2,-0.2 0.938 115.1 44.1 -63.8 -50.6 9.2 -3.2 30.5 19 22 A Q H <5S+ 0 0 137 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.891 122.0 37.6 -64.2 -41.2 10.2 0.5 31.0 20 23 A Q H <5S- 0 0 46 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.471 101.2-129.6 -93.0 -2.7 11.7 0.9 27.6 21 24 A K T <5 - 0 0 167 -4,-0.9 -3,-0.2 -3,-0.4 -4,-0.1 0.920 37.8-177.6 51.8 48.4 9.2 -1.3 25.7 22 25 A I < - 0 0 8 -5,-1.5 -1,-0.2 -6,-0.2 3,-0.1 -0.673 20.6-154.3 -79.6 121.5 12.0 -3.3 24.1 23 26 A P S S+ 0 0 28 0, 0.0 19,-2.6 0, 0.0 2,-0.3 0.896 74.7 2.8 -63.4 -39.8 10.6 -5.9 21.7 24 27 A G E +A 41 0A 2 17,-0.3 310,-1.7 19,-0.1 2,-0.3 -0.996 65.7 179.2-152.1 145.0 13.5 -8.3 21.9 25 28 A M E -AB 40 333A 0 15,-2.4 15,-2.6 -2,-0.3 2,-0.4 -0.999 11.3-166.0-151.5 142.2 16.8 -8.5 23.9 26 29 A A E -AB 39 332A 0 306,-2.7 306,-2.9 -2,-0.3 2,-0.4 -0.995 12.5-171.5-127.4 139.0 19.8 -10.7 24.3 27 30 A V E -AB 38 331A 0 11,-3.0 11,-2.1 -2,-0.4 2,-0.4 -0.989 7.3-168.3-128.7 139.0 22.3 -10.4 27.1 28 31 A A E -AB 37 330A 0 302,-2.3 302,-2.3 -2,-0.4 2,-0.5 -0.996 4.2-165.1-120.8 132.5 25.7 -12.2 27.7 29 32 A V E -AB 36 329A 0 7,-2.6 7,-2.0 -2,-0.4 2,-0.6 -0.978 7.1-155.3-110.7 129.1 27.5 -12.0 31.0 30 33 A I E +AB 35 328A 1 298,-2.8 298,-2.1 -2,-0.5 2,-0.4 -0.935 19.8 177.7-101.7 119.5 31.2 -13.0 31.1 31 34 A Y E > -A 34 0A 49 3,-2.6 3,-2.5 -2,-0.6 296,-0.2 -0.991 68.8 -14.4-131.0 127.2 32.0 -14.1 34.6 32 35 A Q T 3 S- 0 0 129 293,-0.5 -1,-0.2 -2,-0.4 295,-0.2 0.868 130.8 -56.3 42.6 40.0 35.4 -15.4 35.6 33 36 A G T 3 S+ 0 0 28 293,-1.6 -1,-0.3 1,-0.2 294,-0.1 0.225 115.5 109.0 86.8 -15.7 35.9 -15.7 31.8 34 37 A K E < -A 31 0A 128 -3,-2.5 -3,-2.6 198,-0.0 2,-0.3 -0.769 63.9-124.5 -98.9 142.3 32.9 -18.0 31.0 35 38 A P E -A 30 0A 41 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.614 19.2-169.9 -88.6 145.3 29.8 -16.7 29.1 36 39 A Y E -A 29 0A 54 -7,-2.0 -7,-2.6 -2,-0.3 2,-0.3 -1.000 14.6-150.0-131.9 130.0 26.2 -16.9 30.3 37 40 A Y E +A 28 0A 58 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.770 15.9 178.8-111.9 147.3 23.4 -16.1 27.9 38 41 A F E -A 27 0A 17 -11,-2.1 -11,-3.0 -2,-0.3 2,-0.3 -0.995 5.4-173.5-145.8 137.5 19.9 -14.7 28.4 39 42 A T E +A 26 0A 55 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.988 3.1 179.1-138.9 144.3 17.2 -13.9 25.8 40 43 A W E -A 25 0A 43 -15,-2.6 -15,-2.4 -2,-0.3 11,-0.1 -0.995 42.1 -18.9-139.5 147.9 13.8 -12.3 25.8 41 44 A G E S-A 24 0A 36 -2,-0.3 10,-2.4 -17,-0.2 2,-0.4 -0.152 87.3 -14.2 70.1-148.4 11.0 -11.4 23.4 42 45 A Y E -I 50 0B 106 -19,-2.6 3,-0.2 8,-0.3 292,-0.2 -0.841 19.2-175.7-117.9 131.4 10.9 -11.0 19.7 43 46 A A E S+ 0 0 8 6,-2.5 155,-2.8 -2,-0.4 2,-0.3 0.772 100.9 17.8 -78.5 -34.2 13.4 -10.7 16.8 44 47 A D E > -I 49 0B 20 5,-1.8 5,-1.9 153,-0.2 4,-0.5 -0.903 67.7-169.0-143.0 109.3 10.4 -10.3 14.5 45 48 A I T > 5S+ 0 0 85 -2,-0.3 3,-0.9 -3,-0.2 -1,-0.1 0.940 87.5 48.9 -65.8 -49.3 7.1 -9.3 16.0 46 49 A A T 3 5S+ 0 0 86 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.889 118.6 38.4 -59.1 -43.9 5.0 -9.8 12.9 47 50 A K T 3 5S- 0 0 154 2,-0.1 -1,-0.3 1,-0.0 -2,-0.2 0.376 107.4-126.3 -91.1 2.2 6.4 -13.3 12.2 48 51 A K T < 5 + 0 0 155 -3,-0.9 -3,-0.2 -4,-0.5 -2,-0.1 0.779 50.0 162.2 59.6 34.1 6.5 -14.2 15.9 49 52 A Q E < -I 44 0B 96 -5,-1.9 -6,-2.5 1,-0.0 -5,-1.8 -0.745 30.3-136.7 -88.6 124.7 10.2 -15.1 15.8 50 53 A P E -I 42 0B 71 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.361 20.5-103.0 -76.8 156.3 11.8 -15.2 19.2 51 54 A V + 0 0 7 -10,-2.4 2,-0.2 -26,-0.1 -12,-0.1 -0.646 49.6 175.6 -69.3 131.0 15.2 -13.8 20.1 52 55 A T > - 0 0 43 -2,-0.4 3,-1.4 143,-0.1 172,-0.3 -0.762 50.4 -94.6-127.2 177.4 17.6 -16.7 20.4 53 56 A Q T 3 S+ 0 0 66 1,-0.2 172,-1.0 -2,-0.2 171,-0.1 0.594 127.2 54.1 -69.5 -8.5 21.4 -17.0 21.0 54 57 A Q T 3 S+ 0 0 96 169,-0.1 -1,-0.2 170,-0.1 2,-0.2 0.383 79.8 120.8-104.9 -2.1 21.6 -17.1 17.2 55 58 A T < - 0 0 3 -3,-1.4 169,-0.5 141,-0.1 2,-0.4 -0.458 59.0-134.5 -64.4 133.0 19.7 -13.9 16.5 56 59 A L B -j 196 0C 2 139,-3.0 141,-2.1 136,-0.2 2,-0.4 -0.774 23.1-172.2 -89.7 130.8 21.7 -11.2 14.6 57 60 A F E -K 222 0D 1 165,-2.6 165,-2.1 -2,-0.4 2,-0.4 -0.933 29.5-111.2-118.8 145.4 21.4 -7.7 15.9 58 61 A E E -K 221 0D 4 -2,-0.4 163,-0.2 163,-0.2 275,-0.2 -0.638 24.1-160.9 -71.9 127.5 22.8 -4.5 14.3 59 62 A L > - 0 0 0 161,-2.8 3,-2.0 -2,-0.4 258,-0.2 0.627 14.6-170.7 -84.6 -17.1 25.7 -3.2 16.4 60 63 A G G > S- 0 0 0 158,-0.5 3,-2.4 160,-0.5 160,-0.4 -0.315 72.9 -3.6 55.6-137.6 25.7 0.4 15.2 61 64 A S G > S+ 0 0 11 250,-0.5 3,-1.7 1,-0.3 4,-0.3 0.591 118.3 81.5 -66.7 -10.2 28.7 2.2 16.4 62 65 A V G X> S+ 0 0 0 -3,-2.0 3,-1.8 1,-0.3 4,-0.6 0.795 79.0 74.5 -60.2 -23.5 29.8 -0.8 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.4 4,-1.9 1,-0.3 3,-0.8 0.796 78.7 72.9 -53.4 -30.6 31.2 -1.8 15.0 64 67 A R H <> S+ 0 0 1 -3,-1.7 4,-2.8 153,-0.4 -1,-0.3 0.731 85.3 63.5 -60.8 -24.6 33.9 0.8 15.6 65 68 A T H <> S+ 0 0 0 -3,-1.8 4,-2.0 202,-0.3 -1,-0.3 0.886 105.0 45.9 -67.5 -38.3 35.5 -1.6 18.1 66 69 A F H S+ 0 0 2 -4,-1.9 5,-2.2 2,-0.2 6,-1.1 0.853 110.1 49.6 -67.9 -35.5 47.5 -3.2 10.5 75 78 A I H ><5S+ 0 0 12 -4,-2.1 3,-1.8 4,-0.2 -2,-0.2 0.945 110.3 50.3 -63.5 -48.1 49.7 -1.0 12.7 76 79 A A H 3<5S+ 0 0 16 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.831 107.8 54.2 -61.9 -33.5 51.2 -4.2 14.3 77 80 A R T 3<5S- 0 0 108 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.553 115.1-117.8 -72.7 -10.1 51.8 -5.6 10.8 78 81 A G T < 5S+ 0 0 61 -3,-1.8 -3,-0.2 -4,-0.3 -2,-0.1 0.613 83.6 118.9 76.8 14.9 53.8 -2.5 9.9 79 82 A E S - 0 0 66 -2,-0.3 3,-1.6 4,-0.1 22,-0.3 -0.996 18.4-137.8-129.1 142.2 51.3 4.1 11.5 82 85 A L T 3 S+ 0 0 8 -2,-0.4 22,-2.5 1,-0.3 23,-0.3 0.733 107.1 60.0 -67.2 -20.8 49.0 6.2 13.5 83 86 A S T 3 S+ 0 0 27 572,-0.3 -1,-0.3 20,-0.2 571,-0.2 0.540 83.8 108.7 -81.4 -7.3 51.6 9.0 13.3 84 87 A D S < S- 0 0 9 -3,-1.6 19,-2.2 1,-0.1 20,-0.3 -0.432 78.7-108.2 -70.9 140.6 51.3 8.9 9.5 85 88 A P B > -M 102 0E 59 0, 0.0 3,-1.4 0, 0.0 4,-0.5 -0.392 23.8-122.0 -59.9 144.7 49.6 11.8 7.7 86 89 A T G >> S+ 0 0 0 15,-2.8 3,-1.6 12,-0.3 4,-0.8 0.878 111.7 63.6 -52.5 -39.2 46.2 10.9 6.2 87 90 A T G 34 S+ 0 0 49 14,-0.3 -1,-0.3 1,-0.3 6,-0.1 0.673 84.6 72.9 -67.3 -18.8 47.6 12.0 2.8 88 91 A K G <4 S+ 0 0 114 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.847 110.0 32.3 -59.5 -32.6 50.2 9.2 2.9 89 92 A Y T <4 S+ 0 0 24 -3,-1.6 -2,-0.2 -4,-0.5 -1,-0.2 0.503 131.4 34.7-104.6 -7.7 47.3 6.8 2.2 90 93 A W >< + 0 0 27 -4,-0.8 3,-2.2 3,-0.1 -1,-0.2 -0.542 62.4 169.7-144.6 73.4 45.1 9.1 0.2 91 94 A P T 3 S+ 0 0 83 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.743 75.3 69.7 -59.1 -23.6 47.5 11.3 -1.9 92 95 A E T 3 S+ 0 0 110 1,-0.2 2,-1.9 -3,-0.1 3,-0.2 0.665 74.9 90.6 -68.6 -16.1 44.5 12.6 -3.9 93 96 A L < + 0 0 1 -3,-2.2 -1,-0.2 1,-0.2 -3,-0.1 -0.564 51.3 152.2 -81.1 78.6 43.4 14.4 -0.7 94 97 A T + 0 0 94 -2,-1.9 -1,-0.2 3,-0.0 5,-0.1 0.539 19.1 121.4 -93.8 -9.9 45.3 17.6 -1.7 95 98 A A > - 0 0 22 -3,-0.2 3,-1.8 1,-0.1 4,-0.2 -0.317 67.9-124.3 -63.1 141.1 43.3 20.3 0.1 96 99 A K G > S+ 0 0 146 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.686 101.8 72.3 -64.7 -23.4 45.5 22.3 2.5 97 100 A Q G 3 S+ 0 0 40 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.693 87.7 67.6 -65.7 -16.4 43.3 21.7 5.6 98 101 A W G X S+ 0 0 2 -3,-1.8 3,-2.2 2,-0.1 -12,-0.3 0.633 70.6 115.7 -79.5 -14.7 44.5 18.1 5.6 99 102 A N T < S+ 0 0 91 -3,-1.5 3,-0.1 1,-0.3 -5,-0.0 -0.390 87.3 9.9 -52.0 119.1 48.1 19.2 6.5 100 103 A G T 3 S+ 0 0 50 1,-0.2 2,-0.7 -2,-0.2 -1,-0.3 0.396 91.4 127.3 90.0 -3.1 48.8 17.8 9.9 101 104 A I < - 0 0 1 -3,-2.2 -15,-2.8 4,-0.0 -14,-0.3 -0.812 41.6-170.2 -89.6 113.9 45.8 15.5 10.1 102 105 A T B > -M 85 0E 23 -2,-0.7 4,-1.8 -17,-0.3 3,-0.2 -0.469 39.6-102.8-100.5 169.0 47.1 12.0 11.0 103 106 A L H > S+ 0 0 0 -19,-2.2 4,-2.6 -22,-0.3 5,-0.2 0.871 122.1 61.2 -59.4 -34.5 45.5 8.6 11.1 104 107 A L H > S+ 0 0 10 -22,-2.5 4,-1.5 -20,-0.3 6,-0.3 0.938 102.6 50.4 -53.9 -48.3 45.5 8.9 14.9 105 108 A H H >>S+ 0 0 22 -23,-0.3 5,-2.0 1,-0.2 6,-0.7 0.919 111.3 48.1 -59.6 -44.8 43.2 12.0 14.5 106 109 A L H ><5S+ 0 0 0 -4,-1.8 3,-0.9 1,-0.2 -1,-0.2 0.927 111.9 49.2 -59.1 -45.8 40.8 10.1 12.3 107 110 A A H 3<5S+ 0 0 0 -4,-2.6 160,-0.6 1,-0.2 -1,-0.2 0.723 117.9 39.3 -67.1 -22.8 40.6 7.1 14.6 108 111 A T H 3<5S- 0 0 0 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.2 0.216 108.2-112.1-119.3 12.9 40.0 9.2 17.7 109 112 A Y T <<5S+ 0 0 3 -3,-0.9 37,-2.2 -4,-0.5 3,-0.2 0.735 85.5 115.1 66.9 26.9 37.6 11.9 16.4 110 113 A T < + 0 0 0 -5,-2.0 32,-3.3 -6,-0.3 33,-0.4 0.142 28.4 111.0-115.2 20.3 40.2 14.6 16.9 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.2 30,-0.2 -5,-0.1 0.626 102.4 -81.9 -72.4 -13.5 40.8 15.7 13.3 112 115 A G S S- 0 0 0 32,-0.4 26,-1.5 -3,-0.2 27,-1.5 0.620 89.6 -37.6 118.1 26.9 39.1 19.1 13.9 113 116 A G - 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