==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-SEP-04 1XGI . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR D.TONDI,F.MORANDI,R.BONNET,M.P.COSTI,B.K.SHOICHET . 700 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27082.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 503 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 . 134 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 . 38 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 27.3 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 3 4 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 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 87 0, 0.0 35,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 154.4 23.2 -20.2 35.0 2 5 A P > - 0 0 53 0, 0.0 4,-2.7 0, 0.0 3,-0.2 -0.241 360.0-123.0 -52.9 144.7 24.0 -19.4 38.7 3 6 A Q H > S+ 0 0 148 1,-0.2 4,-3.4 2,-0.2 5,-0.2 0.859 110.1 61.8 -63.4 -32.1 20.9 -18.0 40.4 4 7 A Q H > S+ 0 0 103 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.932 110.7 39.0 -57.8 -46.6 22.7 -14.8 41.3 5 8 A I H > S+ 0 0 1 -3,-0.2 4,-2.3 2,-0.2 5,-0.3 0.953 115.4 51.8 -69.2 -49.7 23.2 -14.0 37.6 6 9 A N H X S+ 0 0 62 -4,-2.7 4,-2.2 1,-0.2 5,-0.2 0.940 114.4 44.9 -52.2 -47.8 19.8 -15.3 36.6 7 10 A D H X S+ 0 0 43 -4,-3.4 4,-2.8 2,-0.2 5,-0.3 0.951 113.0 45.3 -63.4 -56.1 18.2 -13.1 39.3 8 11 A I H X S+ 0 0 35 -4,-2.3 4,-1.3 -5,-0.2 5,-0.2 0.899 115.3 49.3 -57.9 -40.9 20.0 -9.8 38.7 9 12 A V H X S+ 0 0 0 -4,-2.3 4,-3.3 -5,-0.2 3,-0.4 0.974 115.7 40.3 -64.0 -54.4 19.6 -10.0 35.0 10 13 A H H X S+ 0 0 64 -4,-2.2 4,-1.8 -5,-0.3 -2,-0.2 0.897 114.4 52.2 -62.6 -40.7 15.8 -10.8 35.0 11 14 A R H < S+ 0 0 172 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.778 119.0 38.0 -66.1 -25.7 15.0 -8.4 37.8 12 15 A T H X S+ 0 0 26 -4,-1.3 4,-1.2 -3,-0.4 -2,-0.2 0.885 120.8 40.0 -91.5 -46.2 16.9 -5.6 35.8 13 16 A I H X S+ 0 0 0 -4,-3.3 4,-3.0 -5,-0.2 5,-0.3 0.851 105.5 61.4 -76.1 -37.8 15.9 -6.3 32.2 14 17 A T H X S+ 0 0 74 -4,-1.8 4,-1.7 -5,-0.4 -1,-0.2 0.925 108.9 43.6 -56.7 -46.3 12.2 -7.3 32.5 15 18 A P H > S+ 0 0 70 0, 0.0 4,-3.2 0, 0.0 5,-0.2 0.920 113.8 53.2 -63.3 -43.1 11.3 -3.8 34.0 16 19 A L H X S+ 0 0 16 -4,-1.2 4,-2.6 1,-0.2 5,-0.2 0.933 107.5 48.8 -56.4 -51.5 13.5 -2.2 31.3 17 20 A I H X>S+ 0 0 31 -4,-3.0 5,-1.6 1,-0.2 4,-0.7 0.885 114.4 49.0 -58.4 -37.0 11.8 -4.0 28.5 18 21 A E H ><5S+ 0 0 76 -4,-1.7 3,-0.6 -5,-0.3 -2,-0.2 0.963 113.2 42.7 -67.1 -54.8 8.5 -2.9 30.0 19 22 A Q H 3<5S+ 0 0 85 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.859 121.5 40.1 -62.0 -38.1 9.3 0.8 30.5 20 23 A Q H 3<5S- 0 0 46 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.487 101.5-129.7 -91.4 -3.6 11.0 1.2 27.1 21 24 A K T <<5 - 0 0 72 -4,-0.7 -3,-0.2 -3,-0.6 -4,-0.1 0.936 38.7-179.6 54.3 48.7 8.5 -0.9 25.2 22 25 A I < - 0 0 8 -5,-1.6 -1,-0.2 -6,-0.2 3,-0.1 -0.711 22.2-152.8 -83.4 123.9 11.3 -3.0 23.6 23 26 A P S S+ 0 0 28 0, 0.0 19,-2.6 0, 0.0 2,-0.3 0.896 73.7 1.0 -63.8 -42.1 10.0 -5.7 21.2 24 27 A G E -A 41 0A 1 17,-0.3 299,-1.7 19,-0.1 2,-0.3 -0.998 64.5-179.8-150.1 149.6 12.9 -8.0 21.6 25 28 A M E -AB 40 322A 0 15,-2.3 15,-2.6 -2,-0.3 2,-0.4 -0.999 11.6-163.6-152.9 150.6 16.1 -8.3 23.5 26 29 A A E -AB 39 321A 0 295,-2.5 295,-3.0 -2,-0.3 2,-0.4 -0.992 12.6-175.3-134.1 139.4 19.2 -10.5 24.0 27 30 A V E -AB 38 320A 0 11,-2.7 11,-2.2 -2,-0.4 2,-0.4 -0.991 7.3-170.0-137.0 144.2 21.7 -10.2 26.8 28 31 A A E -AB 37 319A 0 291,-2.1 291,-2.0 -2,-0.4 2,-0.5 -1.000 4.8-164.2-134.3 132.4 24.9 -12.0 27.6 29 32 A V E -AB 36 318A 0 7,-2.2 7,-2.0 -2,-0.4 2,-0.7 -0.973 8.7-152.5-117.2 131.0 26.8 -11.8 30.8 30 33 A I E -AB 35 317A 0 287,-3.0 287,-2.0 -2,-0.5 2,-0.5 -0.930 18.8-178.7-104.4 112.9 30.4 -13.0 30.9 31 34 A Y E > -AB 34 316A 56 3,-2.7 3,-1.5 -2,-0.7 285,-0.2 -0.961 69.9 -18.8-118.3 116.6 31.1 -14.0 34.4 32 35 A Q T 3 S- 0 0 124 283,-0.8 -1,-0.2 -2,-0.5 284,-0.2 0.892 130.0 -50.5 54.9 42.5 34.6 -15.3 35.2 33 36 A G T 3 S+ 0 0 37 282,-1.5 -1,-0.3 1,-0.2 283,-0.1 0.442 118.0 106.1 80.0 0.1 35.2 -15.9 31.5 34 37 A K E < -A 31 0A 37 -3,-1.5 -3,-2.7 281,-0.2 2,-0.3 -0.917 62.5-132.1-115.0 139.4 32.0 -17.9 30.9 35 38 A P E -A 30 0A 37 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.679 15.3-169.2 -94.4 146.0 29.0 -16.6 29.0 36 39 A Y E -A 29 0A 64 -7,-2.0 -7,-2.2 -2,-0.3 2,-0.3 -0.999 15.3-149.6-129.6 128.0 25.3 -16.8 30.1 37 40 A Y E +A 28 0A 60 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.739 16.0 178.3-106.5 152.4 22.6 -15.9 27.6 38 41 A F E -A 27 0A 18 -11,-2.2 -11,-2.7 -2,-0.3 2,-0.3 -0.995 4.4-174.2-147.2 138.7 19.1 -14.5 28.0 39 42 A T E -A 26 0A 54 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.989 1.9-176.1-139.1 149.7 16.4 -13.5 25.4 40 43 A W E -A 25 0A 39 -15,-2.6 -15,-2.3 -2,-0.3 -2,-0.0 -0.986 43.7 -19.2-140.8 150.1 13.0 -11.9 25.5 41 44 A G E S-A 24 0A 37 -2,-0.3 10,-2.0 -17,-0.2 2,-0.4 -0.106 87.4 -16.8 66.3-149.8 10.3 -11.1 23.0 42 45 A Y E -I 50 0B 112 -19,-2.6 3,-0.2 8,-0.3 281,-0.2 -0.838 19.2-174.1-114.3 139.4 10.2 -10.8 19.3 43 46 A A E S+ 0 0 6 6,-2.8 155,-3.0 -2,-0.4 2,-0.3 0.728 100.6 21.9 -90.4 -29.7 12.8 -10.5 16.5 44 47 A D E > -I 49 0B 18 5,-1.8 5,-1.9 153,-0.2 -1,-0.3 -0.862 67.7-170.2-143.5 103.9 9.8 -10.1 14.1 45 48 A I T > 5S+ 0 0 85 -2,-0.3 3,-1.1 -3,-0.2 -1,-0.1 0.923 86.6 49.2 -58.7 -52.0 6.4 -9.0 15.6 46 49 A A T 3 5S+ 0 0 89 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.852 119.7 36.9 -60.7 -38.1 4.3 -9.6 12.5 47 50 A K T 3 5S- 0 0 144 2,-0.1 -1,-0.3 -3,-0.0 -2,-0.2 0.310 106.0-127.6 -97.1 8.3 5.7 -13.1 11.9 48 51 A K T < 5 + 0 0 158 -3,-1.1 -3,-0.2 -4,-0.3 -2,-0.1 0.798 47.6 164.6 50.0 37.2 5.9 -13.8 15.6 49 52 A Q E < -I 44 0B 94 -5,-1.9 -6,-2.8 1,-0.0 -5,-1.8 -0.731 30.0-135.0 -85.6 125.9 9.5 -14.9 15.4 50 53 A P E -I 42 0B 72 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.310 19.8-103.2 -76.8 161.7 11.1 -15.0 18.9 51 54 A V + 0 0 6 -10,-2.0 2,-0.2 -26,-0.1 -12,-0.1 -0.699 50.2 173.0 -80.6 135.2 14.5 -13.6 19.8 52 55 A T > - 0 0 48 -2,-0.4 3,-1.3 143,-0.1 172,-0.3 -0.767 51.7 -92.6-133.7 179.8 17.0 -16.5 20.1 53 56 A Q T 3 S+ 0 0 73 1,-0.2 172,-1.0 -2,-0.2 171,-0.1 0.604 127.3 52.4 -72.6 -7.9 20.7 -16.9 20.6 54 57 A Q T 3 S+ 0 0 88 169,-0.1 -1,-0.2 170,-0.1 2,-0.2 0.364 80.4 118.7-104.8 -2.6 21.0 -17.0 16.8 55 58 A T < - 0 0 4 -3,-1.3 2,-0.5 141,-0.1 169,-0.5 -0.482 60.6-133.3 -69.5 137.2 19.0 -13.8 16.1 56 59 A L B -j 196 0C 2 139,-3.5 141,-2.1 136,-0.2 2,-0.3 -0.802 23.3-172.3 -94.3 127.8 21.0 -11.1 14.2 57 60 A F E -K 222 0D 1 165,-2.7 165,-2.1 -2,-0.5 2,-0.4 -0.913 30.6-112.0-116.9 147.0 20.8 -7.5 15.6 58 61 A E E -K 221 0D 4 -2,-0.3 163,-0.2 163,-0.2 264,-0.2 -0.645 25.1-160.2 -75.3 126.4 22.2 -4.3 14.0 59 62 A L > - 0 0 0 161,-2.5 3,-1.9 -2,-0.4 247,-0.2 0.626 15.8-171.7 -84.5 -12.2 25.0 -3.2 16.2 60 63 A G G > S- 0 0 0 158,-0.4 3,-2.2 160,-0.4 160,-0.4 -0.303 70.3 -1.5 57.0-136.6 25.1 0.4 15.0 61 64 A S G > S+ 0 0 15 239,-0.5 3,-2.2 1,-0.3 4,-0.3 0.617 117.3 79.4 -61.7 -16.5 28.1 2.2 16.4 62 65 A V G X> S+ 0 0 0 -3,-1.9 3,-1.9 1,-0.3 4,-0.6 0.804 79.9 76.1 -61.3 -20.5 29.3 -0.8 18.4 63 66 A S H X> S+ 0 0 0 -3,-2.2 4,-1.7 1,-0.3 3,-0.9 0.787 78.6 72.0 -57.8 -27.1 30.6 -1.6 14.9 64 67 A K H <> S+ 0 0 0 -3,-2.2 4,-2.5 153,-0.5 -1,-0.3 0.725 86.2 62.3 -63.2 -23.5 33.3 0.9 15.6 65 68 A T H <> S+ 0 0 0 -3,-1.9 4,-1.7 -4,-0.3 -1,-0.2 0.851 104.6 48.2 -70.5 -31.0 35.0 -1.4 18.1 66 69 A F H S+ 0 0 1 -4,-2.0 5,-2.5 1,-0.2 6,-0.9 0.815 109.6 50.4 -64.7 -29.2 47.0 -3.5 10.6 75 78 A I H ><5S+ 0 0 12 -4,-1.5 3,-1.3 3,-0.2 -1,-0.2 0.905 109.0 50.6 -73.0 -42.3 49.3 -1.5 12.8 76 79 A A H 3<5S+ 0 0 23 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.811 107.5 54.4 -65.0 -29.5 50.6 -4.7 14.4 77 80 A R T 3<5S- 0 0 107 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.530 114.6-120.4 -80.1 -7.0 51.2 -6.0 10.8 78 81 A G T < 5S+ 0 0 64 -3,-1.3 -3,-0.2 2,-0.2 -2,-0.1 0.698 79.6 123.4 74.4 19.1 53.3 -3.0 10.1 79 82 A E S - 0 0 67 -2,-0.3 3,-1.5 4,-0.1 22,-0.3 -0.985 19.5-133.9-136.1 141.6 51.2 3.7 11.7 82 85 A L T 3 S+ 0 0 10 -2,-0.3 22,-2.1 1,-0.3 23,-0.3 0.735 107.8 60.8 -69.1 -20.6 48.8 6.0 13.6 83 86 A S T 3 S+ 0 0 25 561,-0.3 -1,-0.3 20,-0.2 560,-0.2 0.484 82.1 112.7 -82.3 -3.0 51.4 8.8 13.3 84 87 A D S < S- 0 0 9 -3,-1.5 19,-1.9 1,-0.1 20,-0.2 -0.457 75.4-111.6 -73.4 138.6 51.1 8.6 9.5 85 88 A P B > -M 102 0E 56 0, 0.0 3,-1.3 0, 0.0 4,-0.4 -0.409 23.4-121.2 -67.6 148.1 49.5 11.6 7.7 86 89 A T G >> S+ 0 0 0 15,-2.5 3,-1.3 12,-0.3 4,-0.5 0.819 110.4 62.4 -57.4 -33.2 46.2 10.9 6.1 87 90 A T G 34 S+ 0 0 39 14,-0.3 3,-0.3 11,-0.3 -1,-0.3 0.738 84.7 74.4 -67.4 -23.7 47.5 11.8 2.7 88 91 A K G <4 S+ 0 0 113 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.798 110.0 32.0 -59.1 -25.6 50.1 9.0 2.8 89 92 A Y T <4 S+ 0 0 22 -3,-1.3 -1,-0.2 -4,-0.4 -2,-0.2 0.433 130.7 35.3-110.1 -5.3 47.1 6.7 2.1 90 93 A W >< + 0 0 27 -4,-0.5 3,-2.5 -3,-0.3 -1,-0.2 -0.549 63.2 177.0-148.9 75.0 45.0 9.1 0.0 91 94 A P T 3 S+ 0 0 84 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.769 76.9 70.5 -49.8 -31.8 47.4 11.2 -2.1 92 95 A E T 3 S+ 0 0 100 1,-0.1 2,-1.9 -3,-0.1 3,-0.3 0.593 71.8 93.2 -65.7 -12.7 44.3 12.9 -3.7 93 96 A L < + 0 0 3 -3,-2.5 -1,-0.1 1,-0.2 -3,-0.1 -0.627 46.5 146.3 -82.4 83.8 43.6 14.6 -0.4 94 97 A T + 0 0 105 -2,-1.9 -1,-0.2 3,-0.0 5,-0.1 0.632 20.9 120.1 -96.8 -17.2 45.5 17.7 -1.5 95 98 A A S > S- 0 0 20 -3,-0.3 3,-1.8 1,-0.1 4,-0.2 -0.219 70.9-123.2 -50.7 136.3 43.5 20.4 0.3 96 99 A K G > S+ 0 0 73 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.708 103.1 72.0 -57.5 -27.9 45.7 22.3 2.8 97 100 A Q G 3 S+ 0 0 37 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.730 88.8 65.3 -64.4 -18.6 43.5 21.6 5.8 98 101 A W G X S+ 0 0 1 -3,-1.8 3,-2.0 2,-0.1 2,-0.4 0.613 72.5 108.0 -80.3 -10.7 44.7 18.0 5.7 99 102 A N T < S+ 0 0 118 -3,-1.6 3,-0.1 1,-0.3 -5,-0.0 -0.516 89.4 16.2 -67.8 122.7 48.3 18.8 6.5 100 103 A G T 3 S+ 0 0 49 -2,-0.4 2,-0.8 1,-0.3 -1,-0.3 0.414 93.3 122.0 95.0 -5.2 48.9 17.6 10.0 101 104 A I < - 0 0 1 -3,-2.0 -15,-2.5 3,-0.0 -14,-0.3 -0.860 44.1-172.0 -96.0 112.7 45.8 15.4 10.2 102 105 A T B > -M 85 0E 21 -2,-0.8 4,-1.6 -17,-0.3 5,-0.1 -0.394 39.9-101.2 -98.1 173.6 47.0 11.8 11.0 103 106 A L H > S+ 0 0 0 -19,-1.9 4,-2.6 -22,-0.3 5,-0.2 0.847 121.4 60.5 -63.1 -33.5 45.3 8.4 11.2 104 107 A L H > S+ 0 0 5 -22,-2.1 4,-1.8 539,-0.2 6,-0.2 0.928 103.4 50.7 -59.0 -43.8 45.2 8.7 15.0 105 108 A H H 4>S+ 0 0 22 -23,-0.3 5,-1.9 1,-0.2 6,-0.6 0.895 111.6 46.8 -60.4 -43.0 43.1 11.9 14.6 106 109 A L H ><5S+ 0 0 0 -4,-1.6 3,-1.0 1,-0.2 -1,-0.2 0.932 112.9 49.3 -65.2 -45.1 40.6 10.2 12.3 107 110 A A H 3<5S+ 0 0 0 -4,-2.6 160,-0.5 1,-0.2 -1,-0.2 0.751 118.0 39.1 -65.1 -28.6 40.4 7.1 14.5 108 111 A T T 3<5S- 0 0 0 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.186 109.1-112.3-111.4 15.3 39.8 9.1 17.7 109 112 A Y T < 5S+ 0 0 3 -3,-1.0 37,-2.3 -4,-0.3 3,-0.2 0.713 85.1 114.5 63.8 25.1 37.4 11.9 16.4 110 113 A T < + 0 0 1 -5,-1.9 32,-3.6 -6,-0.2 33,-0.4 0.036 29.5 112.6-114.1 27.1 40.1 14.6 16.9 111 114 A A S S- 0 0 1 -6,-0.6 -1,-0.1 30,-0.2 -5,-0.1 0.664 101.1 -79.7 -73.9 -17.6 40.7 15.7 13.3 112 115 A G S S- 0 0 0 32,-0.4 26,-1.9 -3,-0.2 27,-1.2 0.604 90.6 -40.4 124.8 24.0 39.2 19.2 13.8 113 116 A G - 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