==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-FEB-01 1I5Q . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR I.TREHAN,B.M.BEADLE,B.K.SHOICHET . 714 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27995.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 519 72.7 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 . 37 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 194 27.2 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 1 1 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 78 0, 0.0 35,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 154.6 22.8 -19.9 34.5 2 5 A P > - 0 0 56 0, 0.0 4,-2.9 0, 0.0 5,-0.2 -0.277 360.0-117.0 -52.5 142.4 23.7 -19.6 38.2 3 6 A Q H > S+ 0 0 149 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.839 113.0 56.6 -56.0 -34.4 20.6 -18.5 40.0 4 7 A Q H > S+ 0 0 108 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.973 110.7 42.3 -60.5 -54.0 22.3 -15.2 41.1 5 8 A I H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.953 115.9 51.5 -58.5 -46.4 23.1 -14.2 37.6 6 9 A N H X S+ 0 0 53 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.921 110.1 48.6 -54.5 -49.3 19.7 -15.4 36.5 7 10 A D H X S+ 0 0 62 -4,-3.2 4,-2.3 2,-0.2 -1,-0.2 0.904 112.8 43.6 -62.7 -46.7 17.9 -13.3 39.2 8 11 A I H X S+ 0 0 9 -4,-2.4 4,-1.7 -5,-0.2 5,-0.3 0.954 113.9 52.4 -67.3 -44.8 19.6 -10.0 38.7 9 12 A V H >X S+ 0 0 0 -4,-2.4 4,-2.7 -5,-0.3 3,-0.5 0.964 114.5 41.2 -54.0 -56.0 19.4 -10.3 34.9 10 13 A H H 3X S+ 0 0 66 -4,-2.6 4,-2.1 -5,-0.3 -1,-0.2 0.914 112.0 51.7 -62.7 -44.4 15.6 -10.9 35.0 11 14 A R H 3< S+ 0 0 160 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.791 117.9 40.8 -65.3 -22.2 14.6 -8.5 37.6 12 15 A T H S+ 0 0 42 0, 0.0 4,-3.1 0, 0.0 -1,-0.2 0.873 112.5 54.4 -66.1 -32.8 10.9 -4.0 33.7 16 19 A L H X S+ 0 0 14 -4,-1.2 4,-2.7 2,-0.2 5,-0.2 0.950 108.6 47.6 -62.4 -49.8 13.1 -2.4 31.1 17 20 A I H X>S+ 0 0 28 -4,-2.7 5,-1.6 1,-0.2 4,-0.7 0.898 115.8 45.5 -57.3 -44.1 11.3 -4.2 28.3 18 21 A E H <5S+ 0 0 129 -4,-2.1 3,-0.3 -5,-0.3 -2,-0.2 0.918 114.8 46.2 -69.0 -43.8 7.9 -3.3 29.7 19 22 A Q H <5S+ 0 0 142 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.879 121.4 36.2 -68.9 -35.2 8.8 0.4 30.3 20 23 A Q H <5S- 0 0 47 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.474 103.1-127.8 -96.1 -2.0 10.4 0.9 26.9 21 24 A K T <5 - 0 0 172 -4,-0.7 -3,-0.2 -3,-0.3 -4,-0.1 0.909 39.0-178.1 55.6 45.0 7.9 -1.4 25.0 22 25 A I < - 0 0 9 -5,-1.6 -1,-0.2 -6,-0.2 3,-0.1 -0.621 20.0-155.2 -78.1 124.6 10.8 -3.3 23.4 23 26 A P S S+ 0 0 30 0, 0.0 19,-2.3 0, 0.0 2,-0.3 0.899 73.5 6.2 -68.7 -40.2 9.5 -6.0 21.1 24 27 A G E +A 41 0A 2 17,-0.3 314,-1.8 19,-0.1 2,-0.3 -0.996 65.4 173.9-146.6 145.9 12.6 -8.3 21.3 25 28 A M E -AB 40 337A 0 15,-2.3 15,-2.8 -2,-0.3 2,-0.4 -0.996 12.4-167.2-153.3 151.6 15.8 -8.5 23.3 26 29 A A E -AB 39 336A 0 310,-2.1 310,-2.6 -2,-0.3 2,-0.4 -0.995 11.6-173.1-137.3 139.9 18.8 -10.7 23.9 27 30 A V E -AB 38 335A 0 11,-2.6 11,-2.3 -2,-0.4 2,-0.4 -0.983 7.2-169.1-135.8 144.2 21.3 -10.3 26.6 28 31 A A E -AB 37 334A 0 306,-1.9 306,-2.0 -2,-0.4 2,-0.5 -0.994 5.4-162.7-129.3 137.7 24.6 -12.1 27.4 29 32 A V E -AB 36 333A 0 7,-2.4 7,-2.0 -2,-0.4 2,-0.7 -0.988 9.0-151.0-119.0 131.5 26.4 -11.7 30.6 30 33 A I E -AB 35 332A 0 302,-3.0 302,-2.0 -2,-0.5 2,-0.5 -0.932 20.7-178.8-100.9 115.7 30.1 -12.7 30.7 31 34 A Y E > -AB 34 331A 52 3,-2.6 3,-2.1 -2,-0.7 300,-0.2 -0.970 69.7 -17.6-122.8 119.9 30.8 -13.9 34.3 32 35 A Q T 3 S- 0 0 130 298,-0.8 -1,-0.2 297,-0.5 299,-0.2 0.907 130.0 -55.1 52.4 39.3 34.3 -15.0 35.2 33 36 A G T 3 S+ 0 0 31 297,-1.7 -1,-0.3 1,-0.2 298,-0.1 0.451 115.4 110.9 78.3 -0.1 34.8 -15.4 31.5 34 37 A K E < -A 31 0A 119 -3,-2.1 -3,-2.6 296,-0.2 2,-0.3 -0.889 62.9-125.6-110.1 139.8 31.8 -17.7 30.7 35 38 A P E -A 30 0A 34 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.638 20.3-172.9 -89.5 141.9 28.7 -16.6 28.8 36 39 A Y E -A 29 0A 32 -7,-2.0 -7,-2.4 -2,-0.3 2,-0.3 -1.000 14.8-152.2-129.8 128.5 25.1 -16.8 29.9 37 40 A Y E +A 28 0A 52 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.763 15.3 179.2-109.6 150.8 22.3 -16.0 27.5 38 41 A F E -A 27 0A 16 -11,-2.3 -11,-2.6 -2,-0.3 2,-0.3 -0.992 5.3-172.6-143.2 142.8 18.8 -14.6 27.9 39 42 A T E -A 26 0A 56 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.992 2.8-177.1-140.8 149.9 16.2 -13.8 25.3 40 43 A W E -A 25 0A 38 -15,-2.8 -15,-2.3 -2,-0.3 11,-0.1 -0.987 44.5 -20.7-141.3 150.0 12.7 -12.2 25.3 41 44 A G E S-A 24 0A 36 -2,-0.3 10,-2.5 -17,-0.2 2,-0.4 -0.047 86.5 -16.0 61.9-150.2 10.0 -11.5 22.8 42 45 A Y E -I 50 0B 105 -19,-2.3 3,-0.2 8,-0.3 296,-0.2 -0.816 16.7-173.2-115.7 140.1 10.1 -11.2 19.0 43 46 A A E S+ 0 0 8 6,-2.5 155,-2.8 -2,-0.4 2,-0.4 0.750 101.0 19.1 -84.1 -34.7 12.5 -10.9 16.2 44 47 A D E > -I 49 0B 19 5,-1.8 5,-1.9 153,-0.2 4,-0.3 -0.909 67.4-168.7-142.7 105.9 9.5 -10.5 13.8 45 48 A I T > 5S+ 0 0 82 -2,-0.4 3,-1.2 -3,-0.2 -1,-0.1 0.935 87.4 50.5 -63.0 -49.2 6.1 -9.6 15.3 46 49 A A T 3 5S+ 0 0 91 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.896 118.6 37.9 -58.2 -41.8 4.1 -10.3 12.2 47 50 A K T 3 5S- 0 0 144 2,-0.1 -1,-0.3 3,-0.0 -2,-0.2 0.375 105.4-128.3 -91.5 4.8 5.6 -13.7 11.7 48 51 A K T < 5 + 0 0 157 -3,-1.2 -3,-0.2 -4,-0.3 -2,-0.1 0.827 49.2 161.8 51.1 38.3 5.7 -14.4 15.4 49 52 A Q E < -I 44 0B 97 -5,-1.9 -6,-2.5 1,-0.0 -5,-1.8 -0.796 31.3-137.0 -89.5 122.7 9.4 -15.4 15.2 50 53 A P E -I 42 0B 71 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.309 19.8-101.0 -76.9 162.6 10.9 -15.3 18.6 51 54 A V + 0 0 6 -10,-2.5 2,-0.2 -26,-0.1 -12,-0.0 -0.683 51.7 172.2 -77.8 134.2 14.3 -13.8 19.5 52 55 A T > - 0 0 43 -2,-0.4 3,-1.3 143,-0.1 172,-0.3 -0.769 52.1 -90.4-133.3 178.9 16.8 -16.7 19.9 53 56 A Q T 3 S+ 0 0 68 1,-0.2 172,-1.0 -2,-0.2 171,-0.1 0.591 127.5 52.8 -68.9 -8.9 20.6 -17.0 20.4 54 57 A Q T 3 S+ 0 0 91 169,-0.1 -1,-0.2 170,-0.1 2,-0.2 0.402 80.3 118.8-104.3 -2.6 20.8 -17.1 16.5 55 58 A T < - 0 0 4 -3,-1.3 2,-0.4 141,-0.1 169,-0.4 -0.447 59.4-136.8 -68.9 132.9 18.8 -13.9 15.9 56 59 A L B -j 196 0C 0 139,-2.9 141,-2.2 136,-0.2 2,-0.3 -0.800 21.0-171.0 -92.2 134.1 20.8 -11.2 14.1 57 60 A F E -K 222 0D 1 165,-2.9 165,-2.0 -2,-0.4 2,-0.5 -0.899 30.1-109.6-121.1 151.8 20.5 -7.6 15.4 58 61 A E E -K 221 0D 4 -2,-0.3 163,-0.2 163,-0.2 279,-0.2 -0.689 24.2-161.2 -80.8 126.9 21.8 -4.4 13.8 59 62 A L > - 0 0 0 161,-2.6 3,-2.1 -2,-0.5 262,-0.2 0.664 16.9-175.4 -80.4 -19.5 24.6 -3.1 16.1 60 63 A G G > S+ 0 0 0 160,-0.5 3,-2.1 158,-0.5 160,-0.4 -0.330 71.8 1.4 57.6-132.8 24.5 0.4 14.7 61 64 A S G > S+ 0 0 23 254,-0.5 3,-1.7 1,-0.3 4,-0.3 0.620 118.0 77.9 -63.8 -14.4 27.4 2.4 16.3 62 65 A V G X> S+ 0 0 0 -3,-2.1 3,-1.8 1,-0.3 4,-0.6 0.770 79.6 75.6 -65.7 -19.3 28.7 -0.5 18.3 63 66 A S H X> S+ 0 0 0 -3,-2.1 4,-1.9 1,-0.3 3,-0.9 0.823 77.9 73.4 -58.5 -27.7 30.1 -1.5 14.8 64 67 A K H <> S+ 0 0 1 -3,-1.7 4,-2.5 153,-0.5 -1,-0.3 0.776 86.6 62.8 -59.8 -24.6 32.7 1.2 15.4 65 68 A T H <> S+ 0 0 0 -3,-1.8 4,-2.2 -4,-0.3 -1,-0.3 0.886 104.3 46.5 -67.9 -37.5 34.4 -1.1 18.0 66 69 A F H S+ 0 0 3 -4,-1.8 5,-2.0 2,-0.2 6,-0.9 0.853 109.9 49.8 -68.0 -36.0 46.4 -2.9 10.6 75 78 A I H ><5S+ 0 0 9 -4,-1.9 3,-1.9 4,-0.2 -2,-0.2 0.944 109.8 50.8 -64.4 -50.1 48.7 -0.7 12.8 76 79 A A H 3<5S+ 0 0 16 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.819 107.4 54.2 -58.4 -32.5 50.1 -3.9 14.5 77 80 A R T 3<5S- 0 0 94 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.556 115.0-119.0 -77.7 -9.2 50.8 -5.3 11.0 78 81 A G T < 5S+ 0 0 59 -3,-1.9 -3,-0.2 -4,-0.3 -2,-0.1 0.601 82.0 120.8 81.4 9.2 52.8 -2.2 10.1 79 82 A E S - 0 0 73 -2,-0.3 3,-1.6 -3,-0.1 22,-0.3 -0.990 20.9-132.5-136.0 140.7 50.4 4.3 11.7 82 85 A L T 3 S+ 0 0 8 -2,-0.3 22,-2.3 1,-0.3 23,-0.3 0.724 107.2 61.6 -65.2 -20.6 48.0 6.6 13.6 83 86 A S T 3 S+ 0 0 28 576,-0.3 -1,-0.3 20,-0.2 575,-0.2 0.552 80.6 107.0 -83.3 -7.2 50.6 9.4 13.3 84 87 A D S < S- 0 0 9 -3,-1.6 19,-1.9 1,-0.1 20,-0.3 -0.472 79.0-109.4 -72.1 142.6 50.4 9.3 9.5 85 88 A P B >> -M 102 0E 55 0, 0.0 3,-1.6 0, 0.0 4,-0.5 -0.390 24.7-119.3 -68.8 151.0 48.6 12.3 7.8 86 89 A T H >> S+ 0 0 0 15,-3.0 3,-1.5 12,-0.3 4,-0.7 0.877 111.3 64.8 -57.2 -37.9 45.3 11.3 6.2 87 90 A T H 34 S+ 0 0 51 14,-0.3 -1,-0.3 11,-0.3 6,-0.1 0.681 84.9 72.7 -63.1 -17.7 46.6 12.4 2.8 88 91 A K H <4 S+ 0 0 118 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.900 108.9 33.1 -63.7 -33.6 49.2 9.6 2.9 89 92 A Y H << S+ 0 0 20 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.489 128.5 36.9-101.7 -2.8 46.3 7.2 2.3 90 93 A W >< + 0 0 25 -4,-0.7 3,-1.9 3,-0.1 -1,-0.3 -0.650 65.1 178.3-147.7 80.4 44.1 9.4 0.1 91 94 A P T 3 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.814 77.5 67.3 -53.6 -36.6 46.4 11.5 -2.1 92 95 A E T 3 S+ 0 0 100 1,-0.2 2,-2.4 2,-0.1 3,-0.2 0.624 75.3 92.6 -62.7 -13.2 43.5 13.1 -3.8 93 96 A L < + 0 0 0 -3,-1.9 -1,-0.2 1,-0.2 -6,-0.1 -0.428 46.9 146.0 -81.8 69.2 42.7 14.8 -0.5 94 97 A T + 0 0 108 -2,-2.4 -1,-0.2 3,-0.0 -2,-0.1 0.488 19.8 124.8 -87.9 -3.2 44.7 17.9 -1.5 95 98 A A > - 0 0 19 -3,-0.2 3,-1.8 1,-0.1 4,-0.2 -0.368 65.4-129.0 -60.7 134.9 42.6 20.5 0.3 96 99 A K G > S+ 0 0 188 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.676 100.1 71.4 -61.2 -22.7 44.8 22.5 2.7 97 100 A Q G 3 S+ 0 0 34 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.731 89.2 65.7 -68.4 -16.7 42.6 22.1 5.8 98 101 A W G X S+ 0 0 0 -3,-1.8 3,-2.1 2,-0.1 2,-0.4 0.548 71.8 111.2 -81.3 -6.8 43.7 18.4 5.8 99 102 A N T < S+ 0 0 146 -3,-1.6 3,-0.1 1,-0.3 -5,-0.0 -0.545 87.3 17.6 -69.2 120.6 47.3 19.4 6.6 100 103 A G T 3 S+ 0 0 40 -2,-0.4 2,-0.7 1,-0.3 -1,-0.3 0.375 92.9 121.9 100.6 -6.9 47.9 18.2 10.1 101 104 A I < - 0 0 1 -3,-2.1 -15,-3.0 40,-0.1 -14,-0.3 -0.827 43.2-171.4 -96.2 116.7 44.9 15.8 10.3 102 105 A T B > -M 85 0E 22 -2,-0.7 4,-1.8 -17,-0.3 5,-0.1 -0.502 40.9-103.6-101.2 171.0 46.1 12.3 11.1 103 106 A L H > S+ 0 0 0 -19,-1.9 4,-2.8 -22,-0.3 5,-0.2 0.849 121.7 61.8 -61.2 -33.2 44.5 8.9 11.2 104 107 A L H > S+ 0 0 7 -22,-2.3 4,-1.5 -20,-0.3 6,-0.3 0.967 103.4 48.1 -58.2 -46.7 44.5 9.3 15.0 105 108 A H H 4>S+ 0 0 24 -23,-0.3 5,-1.9 1,-0.2 6,-0.7 0.889 112.2 49.0 -60.0 -40.2 42.2 12.4 14.7 106 109 A L H ><5S+ 0 0 0 -4,-1.8 3,-1.1 1,-0.2 -1,-0.2 0.948 111.3 49.5 -64.4 -48.0 39.9 10.6 12.3 107 110 A A H 3<5S+ 0 0 0 -4,-2.8 160,-0.6 1,-0.2 -1,-0.2 0.712 117.5 39.1 -63.9 -22.1 39.6 7.5 14.6 108 111 A T T 3<5S- 0 0 0 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.193 109.5-111.2-118.3 16.5 38.9 9.5 17.7 109 112 A Y T < 5S+ 0 0 3 -3,-1.1 37,-2.1 -4,-0.4 3,-0.2 0.714 85.4 116.2 63.1 26.0 36.6 12.3 16.4 110 113 A T < + 0 0 0 -5,-1.9 32,-2.9 -6,-0.3 33,-0.4 0.107 28.4 111.7-110.1 20.7 39.2 15.0 17.0 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.1 30,-0.2 -5,-0.1 0.675 101.4 -80.7 -70.1 -16.3 39.8 16.1 13.4 112 115 A G S S- 0 0 0 32,-0.4 26,-2.6 -3,-0.2 27,-1.5 0.608 91.7 -37.1 123.1 26.0 38.3 19.6 13.9 113 116 A G + 0 0 15 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.812 67.1 177.4 101.2 33.2 34.5 19.0 13.6 114 117 A L - 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