==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-MAR-12 4E3I . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR O.EIDAM,B.K.SHOICHET . 715 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26915.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 514 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 . 37 5.2 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 . 197 27.6 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 4 3 1 2 2 0 4 2 2 0 2 2 0 1 1 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 99 0, 0.0 35,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 157.1 22.5 -21.0 35.1 2 5 A P > - 0 0 55 0, 0.0 4,-2.4 0, 0.0 3,-0.4 -0.394 360.0-130.4 -56.3 135.3 23.6 -19.8 38.6 3 6 A Q H > S+ 0 0 144 1,-0.3 4,-3.4 2,-0.2 5,-0.3 0.842 105.1 61.5 -61.4 -35.1 20.5 -18.4 40.3 4 7 A Q H > S+ 0 0 77 2,-0.2 4,-2.6 1,-0.2 -1,-0.3 0.930 108.5 42.6 -54.2 -47.8 22.3 -15.2 41.2 5 8 A I H > S+ 0 0 2 -3,-0.4 4,-2.8 2,-0.2 5,-0.3 0.947 114.1 50.9 -68.2 -46.9 22.8 -14.4 37.5 6 9 A N H X S+ 0 0 60 -4,-2.4 4,-2.8 1,-0.2 5,-0.3 0.940 115.4 42.6 -50.1 -50.7 19.3 -15.5 36.6 7 10 A D H X S+ 0 0 62 -4,-3.4 4,-2.8 2,-0.2 5,-0.2 0.935 114.3 49.2 -68.4 -46.0 17.8 -13.2 39.3 8 11 A I H X S+ 0 0 5 -4,-2.6 4,-0.9 -5,-0.3 5,-0.2 0.930 116.5 42.5 -59.5 -48.0 20.0 -10.3 38.6 9 12 A V H >X S+ 0 0 0 -4,-2.8 4,-2.9 -5,-0.2 3,-0.7 0.962 117.6 44.3 -65.8 -50.6 19.4 -10.3 34.9 10 13 A H H 3X S+ 0 0 61 -4,-2.8 4,-1.8 -5,-0.3 -2,-0.2 0.895 110.1 54.2 -64.2 -39.6 15.7 -11.0 35.0 11 14 A R H 3< S+ 0 0 154 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.739 118.8 36.0 -65.7 -22.5 15.0 -8.4 37.8 12 15 A T H S+ 0 0 71 0, 0.0 4,-3.1 0, 0.0 -1,-0.2 0.839 112.6 57.6 -66.0 -30.2 11.1 -4.0 33.8 16 19 A L H X S+ 0 0 17 -4,-1.1 4,-2.4 2,-0.2 -2,-0.2 0.937 107.2 46.6 -62.7 -48.7 13.4 -2.4 31.2 17 20 A I H X>S+ 0 0 28 -4,-2.8 5,-1.6 2,-0.2 4,-1.1 0.908 115.5 47.5 -59.8 -42.9 11.5 -4.1 28.4 18 21 A E H <5S+ 0 0 95 -4,-2.1 3,-0.4 -5,-0.2 -2,-0.2 0.942 114.7 44.2 -63.3 -48.4 8.2 -3.1 29.9 19 22 A Q H <5S+ 0 0 77 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.850 122.2 37.7 -65.7 -37.2 9.2 0.5 30.5 20 23 A Q H <5S- 0 0 48 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.490 101.1-129.2 -98.2 -3.8 10.8 0.9 27.1 21 24 A K T <5 - 0 0 114 -4,-1.1 -3,-0.2 -3,-0.4 -4,-0.1 0.919 38.5-178.3 55.3 46.9 8.3 -1.2 25.1 22 25 A I < - 0 0 8 -5,-1.6 -1,-0.2 -6,-0.2 3,-0.1 -0.654 20.9-153.6 -79.5 127.2 11.1 -3.2 23.6 23 26 A P S S+ 0 0 29 0, 0.0 19,-2.5 0, 0.0 2,-0.3 0.894 73.6 0.3 -71.2 -37.9 9.8 -5.8 21.1 24 27 A G E +A 41 0A 2 17,-0.3 314,-1.7 19,-0.1 2,-0.3 -0.992 65.6 179.1-151.5 146.8 12.6 -8.3 21.4 25 28 A M E -AB 40 337A 0 15,-2.2 15,-2.3 -2,-0.3 2,-0.4 -0.997 11.7-164.9-152.6 144.1 15.9 -8.4 23.4 26 29 A A E -AB 39 336A 0 310,-2.6 310,-3.1 -2,-0.3 2,-0.4 -0.994 12.7-173.7-127.3 140.2 18.9 -10.7 23.9 27 30 A V E -AB 38 335A 0 11,-2.8 11,-2.4 -2,-0.4 2,-0.4 -0.993 7.4-168.9-132.2 139.9 21.4 -10.4 26.7 28 31 A A E -AB 37 334A 0 306,-2.0 306,-2.4 -2,-0.4 2,-0.5 -0.996 5.5-161.6-122.9 134.4 24.6 -12.3 27.4 29 32 A V E -AB 36 333A 0 7,-2.6 7,-2.1 -2,-0.4 2,-0.7 -0.969 7.0-153.6-108.4 131.8 26.5 -12.0 30.7 30 33 A I E +AB 35 332A 0 302,-2.8 302,-2.3 -2,-0.5 2,-0.5 -0.928 20.7 178.4-102.4 115.1 30.1 -13.1 30.7 31 34 A Y E > -A 34 0A 60 3,-2.7 3,-2.0 -2,-0.7 300,-0.2 -0.981 69.9 -14.6-125.7 124.1 30.9 -14.2 34.3 32 35 A Q T 3 S- 0 0 130 297,-0.5 -1,-0.2 -2,-0.5 299,-0.2 0.901 130.2 -56.5 46.9 42.9 34.3 -15.5 35.2 33 36 A G T 3 S+ 0 0 29 297,-1.9 -1,-0.3 1,-0.2 298,-0.1 0.218 115.9 108.3 82.7 -16.3 34.8 -15.7 31.4 34 37 A K E < -A 31 0A 39 -3,-2.0 -3,-2.7 296,-0.1 2,-0.3 -0.747 64.7-125.0 -98.2 143.2 31.8 -18.0 30.6 35 38 A P E -A 30 0A 41 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.652 19.5-170.2 -92.9 145.8 28.7 -16.7 28.8 36 39 A Y E -A 29 0A 61 -7,-2.1 -7,-2.6 -2,-0.3 2,-0.3 -1.000 15.8-149.0-131.0 133.9 25.1 -17.0 30.0 37 40 A Y E +A 28 0A 60 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.791 17.0 178.9-118.9 149.4 22.3 -16.1 27.7 38 41 A F E -A 27 0A 17 -11,-2.4 -11,-2.8 -2,-0.3 2,-0.3 -0.997 5.8-172.7-145.9 138.6 18.8 -14.7 28.0 39 42 A T E -A 26 0A 56 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.970 2.5-177.7-137.9 150.7 16.1 -13.8 25.4 40 43 A W E -A 25 0A 39 -15,-2.3 -15,-2.2 -2,-0.3 11,-0.1 -0.997 43.4 -24.5-142.9 142.6 12.7 -12.1 25.4 41 44 A G E S-A 24 0A 37 -2,-0.3 10,-2.6 -17,-0.2 2,-0.4 -0.160 86.8 -10.8 70.1-146.3 10.0 -11.4 22.9 42 45 A Y E -I 50 0B 108 -19,-2.5 3,-0.2 8,-0.3 296,-0.2 -0.853 18.0-176.5-123.1 129.2 10.1 -11.0 19.2 43 46 A A E S+ 0 0 7 6,-2.5 155,-2.8 -2,-0.4 2,-0.4 0.786 101.1 18.8 -76.5 -34.8 12.5 -10.7 16.3 44 47 A D E > -I 49 0B 18 5,-1.7 5,-2.0 153,-0.2 4,-0.4 -0.921 68.0-169.0-142.5 105.5 9.6 -10.3 13.9 45 48 A I T > 5S+ 0 0 88 -2,-0.4 3,-1.0 -3,-0.2 -1,-0.1 0.937 86.9 50.1 -62.8 -48.8 6.3 -9.2 15.4 46 49 A A T 3 5S+ 0 0 88 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.874 117.5 38.1 -60.6 -40.4 4.2 -9.8 12.3 47 50 A K T 3 5S- 0 0 150 2,-0.1 -1,-0.2 0, 0.0 -2,-0.2 0.327 107.8-124.6 -95.3 7.2 5.5 -13.4 11.6 48 51 A K T < 5 + 0 0 162 -3,-1.0 -3,-0.2 -4,-0.4 -2,-0.1 0.802 50.8 162.4 58.3 35.5 5.6 -14.2 15.4 49 52 A Q E < -I 44 0B 99 -5,-2.0 -6,-2.5 1,-0.0 -5,-1.7 -0.761 30.0-137.9 -91.4 123.4 9.3 -15.1 15.3 50 53 A P E -I 42 0B 69 0, 0.0 2,-0.3 0, 0.0 -8,-0.3 -0.335 21.9-100.9 -75.2 157.4 10.8 -15.1 18.8 51 54 A V + 0 0 7 -10,-2.6 2,-0.2 -26,-0.1 -12,-0.1 -0.618 50.7 174.7 -70.2 133.7 14.3 -13.8 19.7 52 55 A T > - 0 0 44 -2,-0.3 3,-1.3 143,-0.1 172,-0.3 -0.784 50.1 -93.8-129.8 177.7 16.7 -16.7 20.0 53 56 A Q T 3 S+ 0 0 63 -2,-0.2 172,-1.0 1,-0.2 171,-0.3 0.656 126.6 52.9 -69.7 -12.4 20.5 -17.0 20.5 54 57 A Q T 3 S+ 0 0 93 169,-0.1 -1,-0.2 170,-0.1 2,-0.2 0.369 80.1 120.5 -98.6 -0.7 20.8 -17.2 16.7 55 58 A T < - 0 0 4 -3,-1.3 169,-0.5 141,-0.1 2,-0.4 -0.488 59.3-134.8 -67.9 133.7 18.8 -13.9 16.0 56 59 A L B -j 196 0C 3 139,-2.5 141,-2.1 136,-0.2 2,-0.3 -0.775 23.5-173.2 -87.9 132.9 20.8 -11.3 14.2 57 60 A F E -K 222 0D 1 165,-2.6 165,-2.0 -2,-0.4 2,-0.5 -0.903 31.2-108.3-120.3 150.0 20.6 -7.7 15.5 58 61 A E E -K 221 0D 4 -2,-0.3 163,-0.2 163,-0.2 279,-0.2 -0.663 25.1-161.1 -73.5 125.8 22.0 -4.5 14.0 59 62 A L > - 0 0 0 161,-2.7 3,-2.0 -2,-0.5 262,-0.2 0.668 15.6-172.1 -81.4 -15.5 24.9 -3.4 16.2 60 63 A G G > S- 0 0 0 160,-0.5 3,-2.5 158,-0.5 160,-0.5 -0.328 72.1 -2.1 53.7-135.5 24.9 0.2 15.0 61 64 A S G > S+ 0 0 12 254,-0.3 3,-1.6 1,-0.3 4,-0.4 0.560 115.2 82.5 -71.6 -3.5 28.0 1.9 16.4 62 65 A V G X> S+ 0 0 0 -3,-2.0 3,-1.6 1,-0.2 4,-0.7 0.793 80.7 73.8 -58.8 -21.5 29.1 -1.1 18.4 63 66 A S H X> S+ 0 0 0 -3,-2.5 4,-2.1 1,-0.3 3,-0.6 0.803 79.7 71.6 -58.5 -28.9 30.5 -1.8 14.9 64 67 A K H <> S+ 0 0 0 -3,-1.6 4,-2.5 153,-0.4 -1,-0.3 0.777 89.6 58.8 -60.4 -28.3 33.0 0.9 15.6 65 68 A T H <> S+ 0 0 0 -3,-1.6 4,-2.1 -4,-0.4 -1,-0.2 0.881 106.2 47.0 -68.8 -36.5 34.7 -1.5 18.1 66 69 A F H S+ 0 0 2 -4,-1.7 5,-2.3 2,-0.2 6,-0.8 0.879 109.2 49.2 -68.8 -35.5 46.6 -3.3 10.6 75 78 A I H ><5S+ 0 0 11 -4,-1.9 3,-1.7 1,-0.2 -2,-0.2 0.943 110.6 50.5 -63.6 -45.8 49.0 -1.3 12.8 76 79 A A H 3<5S+ 0 0 23 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.824 107.1 54.8 -60.5 -33.8 50.3 -4.5 14.3 77 80 A R T 3<5S- 0 0 107 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.574 115.0-119.2 -73.6 -10.3 50.8 -5.8 10.7 78 81 A G T < 5S+ 0 0 66 -3,-1.7 -3,-0.2 -4,-0.3 -2,-0.1 0.633 82.1 120.2 76.7 15.7 52.9 -2.7 10.0 79 82 A E S - 0 0 58 -2,-0.3 3,-1.8 4,-0.1 22,-0.3 -0.992 19.3-135.4-124.8 139.4 50.7 4.0 11.6 82 85 A L T 3 S+ 0 0 9 -2,-0.4 22,-2.4 1,-0.3 23,-0.3 0.766 108.1 60.0 -64.2 -22.4 48.3 6.1 13.6 83 86 A S T 3 S+ 0 0 27 575,-0.3 -1,-0.3 20,-0.2 574,-0.1 0.571 81.7 110.4 -78.5 -8.3 50.8 8.9 13.2 84 87 A D S < S- 0 0 15 -3,-1.8 19,-2.0 1,-0.1 20,-0.1 -0.523 78.2-108.3 -74.9 128.6 50.6 8.8 9.4 85 88 A P B >> -M 102 0E 57 0, 0.0 3,-1.5 0, 0.0 4,-0.5 -0.162 23.3-122.1 -47.4 143.6 49.0 11.8 7.7 86 89 A T H >> S+ 0 0 0 15,-2.7 3,-1.4 12,-0.3 4,-0.7 0.874 111.5 64.0 -55.9 -37.4 45.5 11.0 6.2 87 90 A T H 34 S+ 0 0 44 14,-0.3 -1,-0.3 1,-0.3 6,-0.1 0.682 84.3 73.3 -67.9 -16.9 46.9 12.1 2.8 88 91 A K H <4 S+ 0 0 119 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.884 109.7 31.1 -60.8 -35.9 49.4 9.2 2.8 89 92 A Y H << S+ 0 0 24 -3,-1.4 -1,-0.2 -4,-0.5 -2,-0.2 0.466 129.1 39.4-101.3 -6.2 46.5 6.8 2.1 90 93 A W >< + 0 0 34 -4,-0.7 3,-1.9 3,-0.1 -1,-0.2 -0.628 64.2 173.6-142.8 75.8 44.4 9.2 0.1 91 94 A P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.741 75.7 67.3 -57.1 -29.4 46.7 11.3 -2.1 92 95 A E T 3 S+ 0 0 105 1,-0.2 2,-2.0 -3,-0.1 3,-0.2 0.614 76.0 91.6 -67.2 -14.0 43.7 13.0 -3.8 93 96 A L < + 0 0 1 -3,-1.9 -1,-0.2 1,-0.2 -3,-0.1 -0.515 49.1 147.9 -81.3 74.2 43.0 14.7 -0.5 94 97 A T + 0 0 105 -2,-2.0 -1,-0.2 3,-0.0 5,-0.1 0.534 19.3 122.1 -92.5 -9.6 45.1 17.7 -1.4 95 98 A A > - 0 0 21 -3,-0.2 3,-1.9 1,-0.1 4,-0.2 -0.308 68.2-123.3 -64.1 141.3 43.1 20.5 0.4 96 99 A K G > S+ 0 0 73 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.710 102.7 70.3 -61.3 -26.8 45.3 22.4 2.9 97 100 A Q G 3 S+ 0 0 40 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.712 89.9 65.8 -64.5 -18.7 43.1 21.8 6.0 98 101 A W G X S+ 0 0 1 -3,-1.9 3,-2.4 2,-0.1 -12,-0.3 0.651 72.4 110.5 -78.2 -15.1 44.2 18.1 5.9 99 102 A N T < S+ 0 0 117 -3,-1.7 3,-0.1 1,-0.3 -5,-0.0 -0.444 89.3 14.2 -59.8 122.1 47.8 19.1 6.7 100 103 A G T 3 S+ 0 0 52 -2,-0.3 2,-0.7 1,-0.2 -1,-0.3 0.410 93.1 123.1 91.0 -4.3 48.4 17.7 10.2 101 104 A I < - 0 0 1 -3,-2.4 -15,-2.7 40,-0.1 -14,-0.3 -0.850 44.2-171.4 -93.6 112.4 45.2 15.5 10.3 102 105 A T B > -M 85 0E 21 -2,-0.7 4,-1.9 -17,-0.3 3,-0.2 -0.489 40.6-101.4 -99.9 169.4 46.5 12.0 11.0 103 106 A L H > S+ 0 0 0 -19,-2.0 4,-2.7 -22,-0.3 5,-0.2 0.869 122.4 60.1 -57.2 -35.0 44.9 8.5 11.1 104 107 A L H > S+ 0 0 7 -22,-2.4 4,-1.6 1,-0.2 6,-0.3 0.938 102.9 50.8 -58.4 -46.8 44.8 8.9 14.9 105 108 A H H 4>S+ 0 0 20 -23,-0.3 5,-2.1 1,-0.2 6,-0.7 0.917 112.1 46.4 -57.0 -46.1 42.6 12.0 14.6 106 109 A L H ><5S+ 0 0 0 -4,-1.9 3,-0.9 1,-0.2 -1,-0.2 0.928 112.4 50.1 -62.3 -45.6 40.2 10.2 12.3 107 110 A A H 3<5S+ 0 0 0 -4,-2.7 160,-0.6 1,-0.2 -1,-0.2 0.769 118.4 38.2 -61.3 -28.0 40.0 7.1 14.5 108 111 A T T 3<5S- 0 0 0 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.201 108.4-112.1-115.1 10.5 39.3 9.1 17.6 109 112 A Y T < 5S+ 0 0 3 -3,-0.9 37,-2.3 -4,-0.5 4,-0.2 0.746 85.2 115.3 65.7 28.2 37.0 11.9 16.4 110 113 A T < + 0 0 0 -5,-2.1 32,-3.0 -6,-0.3 33,-0.4 0.160 28.2 111.1-117.6 20.0 39.6 14.6 17.0 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.2 30,-0.2 -5,-0.1 0.690 100.7 -86.5 -68.4 -19.0 40.2 15.8 13.4 112 115 A G S S- 0 0 0 32,-0.4 26,-1.8 -3,-0.2 27,-1.5 0.702 90.1 -28.4 118.8 33.4 38.6 19.1 14.2 113 116 A G + 0 0 15 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.779 66.2 173.7 103.8 30.7 34.9 18.8 13.7 114 117 A L - 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