==== 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 4E3M . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR O.EIDAM,B.K.SHOICHET . 716 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26843.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 518 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.8 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 . 36 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 93 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 197 27.5 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 3 1 1 3 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 . 3 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 . 5 3 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 98 0, 0.0 35,-0.0 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 72.7 23.0 -20.5 35.0 2 5 A P >> - 0 0 51 0, 0.0 4,-2.3 0, 0.0 3,-0.8 -0.264 360.0-122.2 -52.0 136.4 24.0 -19.6 38.6 3 6 A Q H 3> S+ 0 0 145 1,-0.3 4,-3.1 2,-0.2 5,-0.2 0.834 109.8 59.7 -56.6 -34.0 20.9 -18.3 40.3 4 7 A Q H 3> S+ 0 0 99 2,-0.2 4,-2.3 1,-0.2 -1,-0.3 0.904 109.0 43.7 -62.1 -40.4 22.6 -15.0 41.2 5 8 A I H <> S+ 0 0 0 -3,-0.8 4,-2.4 2,-0.2 5,-0.3 0.957 113.9 50.3 -70.1 -46.0 23.1 -14.3 37.5 6 9 A N H X S+ 0 0 55 -4,-2.3 4,-2.9 1,-0.2 5,-0.3 0.935 113.5 46.6 -51.6 -50.9 19.6 -15.4 36.6 7 10 A D H X S+ 0 0 40 -4,-3.1 4,-2.8 1,-0.2 5,-0.2 0.923 113.7 43.7 -66.5 -47.0 18.1 -13.2 39.2 8 11 A I H X S+ 0 0 33 -4,-2.3 4,-1.1 -5,-0.2 5,-0.2 0.910 116.2 48.3 -69.7 -35.5 20.0 -10.0 38.6 9 12 A V H >X S+ 0 0 0 -4,-2.4 4,-2.9 -5,-0.3 3,-0.6 0.976 116.9 41.2 -64.6 -52.1 19.6 -10.3 34.9 10 13 A H H 3X S+ 0 0 63 -4,-2.9 4,-1.9 -5,-0.3 -2,-0.2 0.912 113.5 52.7 -64.9 -39.4 15.9 -11.0 35.0 11 14 A R H 3< S+ 0 0 178 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.753 118.2 37.9 -67.8 -20.7 15.2 -8.4 37.8 12 15 A T H S+ 0 0 71 0, 0.0 4,-3.1 0, 0.0 5,-0.3 0.863 112.6 57.4 -66.8 -31.4 11.3 -3.9 33.9 16 19 A L H X S+ 0 0 16 -4,-1.1 4,-2.7 1,-0.2 -2,-0.2 0.938 107.4 47.7 -61.9 -46.1 13.5 -2.4 31.3 17 20 A I H X>S+ 0 0 31 -4,-2.8 5,-1.7 2,-0.2 4,-0.8 0.888 115.0 45.4 -61.0 -41.5 11.6 -4.2 28.6 18 21 A E H <5S+ 0 0 97 -4,-1.9 3,-0.4 -5,-0.2 -2,-0.2 0.933 115.4 46.2 -66.3 -47.9 8.3 -3.1 30.0 19 22 A Q H <5S+ 0 0 74 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.888 121.5 36.9 -63.8 -40.4 9.3 0.5 30.6 20 23 A Q H <5S- 0 0 50 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.489 100.6-129.3 -94.5 -3.0 10.9 0.9 27.2 21 24 A K T <5 - 0 0 86 -4,-0.8 -3,-0.2 -3,-0.4 -4,-0.1 0.928 39.2-179.8 51.5 51.2 8.4 -1.2 25.2 22 25 A I < - 0 0 8 -5,-1.7 -1,-0.2 -6,-0.2 3,-0.1 -0.696 21.6-154.1 -84.5 125.1 11.2 -3.2 23.6 23 26 A P S S+ 0 0 28 0, 0.0 19,-2.8 0, 0.0 2,-0.3 0.896 73.6 2.9 -70.7 -37.0 9.9 -5.9 21.2 24 27 A G E +A 41 0A 1 17,-0.3 314,-1.6 19,-0.1 2,-0.3 -0.999 65.4 179.6-149.9 146.8 12.8 -8.3 21.5 25 28 A M E -AB 40 337A 0 15,-2.3 15,-2.5 -2,-0.3 2,-0.4 -0.999 11.9-165.4-151.4 142.8 16.0 -8.5 23.5 26 29 A A E -AB 39 336A 0 310,-2.7 310,-3.1 -2,-0.3 2,-0.4 -0.998 12.7-172.8-125.1 141.7 19.0 -10.7 23.9 27 30 A V E -AB 38 335A 0 11,-2.9 11,-2.5 -2,-0.4 2,-0.4 -0.982 6.8-169.4-132.0 137.3 21.5 -10.4 26.8 28 31 A A E -AB 37 334A 0 306,-2.2 306,-2.3 -2,-0.4 2,-0.5 -0.998 4.5-163.7-122.2 132.6 24.8 -12.2 27.5 29 32 A V E -AB 36 333A 0 7,-2.6 7,-2.2 -2,-0.4 2,-0.7 -0.969 7.3-154.7-108.6 131.0 26.6 -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 -0.936 20.6 178.5-101.6 116.0 30.3 -13.0 30.7 31 34 A Y E > -A 34 0A 49 3,-2.8 3,-2.3 -2,-0.7 300,-0.2 -0.986 69.9 -12.6-127.4 124.2 31.0 -14.1 34.3 32 35 A Q T 3 S- 0 0 146 297,-0.5 -1,-0.2 -2,-0.5 299,-0.2 0.889 130.7 -58.1 47.7 39.8 34.4 -15.4 35.2 33 36 A G T 3 S+ 0 0 27 297,-2.0 -1,-0.3 1,-0.2 298,-0.1 0.304 116.0 108.8 81.4 -9.7 35.0 -15.6 31.5 34 37 A K E < -A 31 0A 37 -3,-2.3 -3,-2.8 296,-0.1 2,-0.3 -0.801 64.8-123.1-102.6 143.4 32.0 -17.9 30.6 35 38 A P E -A 30 0A 42 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.638 20.0-170.9 -91.5 145.7 28.9 -16.7 28.8 36 39 A Y E -A 29 0A 59 -7,-2.2 -7,-2.6 -2,-0.3 2,-0.3 -0.998 15.8-151.0-130.1 130.4 25.3 -16.9 30.0 37 40 A Y E +A 28 0A 57 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.816 15.8 179.0-113.9 147.8 22.5 -16.1 27.7 38 41 A F E -A 27 0A 17 -11,-2.5 -11,-2.9 -2,-0.3 2,-0.3 -0.996 5.9-173.2-142.7 139.8 19.0 -14.7 28.1 39 42 A T E -A 26 0A 55 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.974 3.3-179.4-136.8 153.8 16.3 -13.8 25.5 40 43 A W E -A 25 0A 40 -15,-2.5 -15,-2.3 -2,-0.3 11,-0.0 -0.997 43.2 -17.3-144.4 147.1 12.9 -12.2 25.5 41 44 A G E S-A 24 0A 38 -2,-0.3 10,-2.3 -17,-0.2 2,-0.4 -0.152 87.1 -17.2 70.3-149.2 10.2 -11.3 23.0 42 45 A Y E -I 50 0B 106 -19,-2.8 3,-0.2 8,-0.3 296,-0.2 -0.860 18.2-173.9-121.7 131.6 10.2 -11.1 19.3 43 46 A A E S+ 0 0 7 6,-2.4 155,-2.6 -2,-0.4 2,-0.4 0.757 101.2 18.6 -75.9 -34.2 12.7 -10.8 16.4 44 47 A D E > -I 49 0B 18 5,-1.7 5,-1.9 153,-0.2 4,-0.5 -0.907 67.7-169.7-141.5 107.2 9.7 -10.3 14.0 45 48 A I T > 5S+ 0 0 85 -2,-0.4 3,-1.1 -3,-0.2 -1,-0.1 0.947 87.1 50.2 -62.7 -51.4 6.3 -9.3 15.6 46 49 A A T 3 5S+ 0 0 90 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.888 118.7 37.6 -56.9 -42.8 4.3 -9.9 12.4 47 50 A K T 3 5S- 0 0 149 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.373 106.8-125.8 -93.4 4.7 5.7 -13.4 11.8 48 51 A K T < 5 + 0 0 161 -3,-1.1 -3,-0.2 -4,-0.5 -2,-0.1 0.808 50.1 161.6 57.5 36.0 5.8 -14.3 15.5 49 52 A Q E < -I 44 0B 96 -5,-1.9 -6,-2.4 1,-0.0 -5,-1.7 -0.766 30.5-137.9 -89.1 123.9 9.4 -15.2 15.4 50 53 A P E -I 42 0B 70 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.341 21.4-101.7 -75.3 157.0 11.1 -15.2 18.9 51 54 A V + 0 0 5 -10,-2.3 2,-0.2 -26,-0.1 -12,-0.1 -0.643 50.7 173.4 -70.9 131.1 14.5 -13.8 19.8 52 55 A T > - 0 0 44 -2,-0.4 3,-1.3 143,-0.1 172,-0.3 -0.761 51.5 -91.7-127.7 179.7 16.9 -16.7 20.1 53 56 A Q T 3 S+ 0 0 67 -2,-0.2 172,-1.1 1,-0.2 171,-0.2 0.624 127.1 52.9 -69.9 -10.3 20.6 -17.1 20.6 54 57 A Q T 3 S+ 0 0 95 169,-0.1 -1,-0.2 170,-0.1 2,-0.2 0.378 79.2 119.6-102.9 -0.8 20.9 -17.1 16.8 55 58 A T < - 0 0 4 -3,-1.3 2,-0.5 141,-0.1 169,-0.5 -0.456 59.2-135.5 -68.5 133.9 18.9 -13.9 16.1 56 59 A L B -j 196 0C 2 139,-2.9 141,-2.2 136,-0.2 2,-0.3 -0.798 22.6-172.0 -88.3 133.1 20.9 -11.3 14.3 57 60 A F E -K 222 0D 1 165,-2.7 165,-2.1 -2,-0.5 2,-0.5 -0.901 31.3-108.8-117.3 151.4 20.6 -7.7 15.5 58 61 A E E -K 221 0D 3 -2,-0.3 163,-0.2 163,-0.2 279,-0.2 -0.681 25.4-161.4 -74.7 124.7 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 0.642 16.3-171.7 -79.8 -15.4 24.9 -3.4 16.2 60 63 A G G > S- 0 0 0 158,-0.5 3,-2.5 160,-0.5 160,-0.5 -0.306 71.5 -1.7 50.0-137.1 24.8 0.2 14.9 61 64 A S G > S+ 0 0 13 254,-0.4 3,-1.7 1,-0.3 4,-0.3 0.524 114.6 83.2 -68.0 -5.3 27.9 2.0 16.3 62 65 A V G X> S+ 0 0 0 -3,-2.0 3,-1.9 1,-0.3 4,-0.7 0.805 79.5 75.0 -59.6 -21.8 29.1 -1.0 18.3 63 66 A S H X> S+ 0 0 0 -3,-2.5 4,-2.3 1,-0.3 3,-0.6 0.795 77.9 72.7 -55.0 -30.1 30.5 -1.7 14.8 64 67 A K H <> S+ 0 0 0 -3,-1.7 4,-2.5 153,-0.4 -1,-0.3 0.757 89.0 59.4 -61.1 -26.6 33.1 1.0 15.6 65 68 A T H <> S+ 0 0 0 -3,-1.9 4,-2.1 -4,-0.3 -1,-0.3 0.885 106.3 46.3 -69.1 -36.8 34.7 -1.4 18.0 66 69 A F H S+ 0 0 2 -4,-1.9 5,-2.2 2,-0.2 6,-1.0 0.857 110.3 48.6 -63.7 -35.7 46.6 -3.1 10.5 75 78 A I H ><5S+ 0 0 10 -4,-2.0 3,-1.9 4,-0.2 -2,-0.2 0.943 110.0 51.2 -66.1 -47.2 49.0 -1.1 12.8 76 79 A A H 3<5S+ 0 0 20 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.842 107.2 53.9 -60.4 -34.2 50.3 -4.3 14.3 77 80 A R T 3<5S- 0 0 108 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.591 114.9-119.5 -72.0 -10.2 50.9 -5.6 10.8 78 81 A G T < 5S+ 0 0 61 -3,-1.9 -3,-0.2 -4,-0.3 -2,-0.1 0.638 81.2 121.8 74.1 16.6 53.0 -2.5 10.1 79 82 A E S - 0 0 63 -2,-0.3 3,-1.8 -3,-0.1 22,-0.3 -0.992 20.9-132.8-128.3 143.5 50.7 4.0 11.6 82 85 A L T 3 S+ 0 0 8 -2,-0.3 22,-2.4 1,-0.3 23,-0.3 0.736 108.3 61.8 -68.2 -20.0 48.3 6.3 13.5 83 86 A S T 3 S+ 0 0 24 576,-0.3 -1,-0.3 20,-0.2 575,-0.1 0.497 82.2 111.0 -76.7 -7.1 50.9 9.1 13.2 84 87 A D S < S- 0 0 5 -3,-1.8 19,-2.4 1,-0.1 20,-0.2 -0.458 77.5-109.6 -70.9 140.8 50.6 8.9 9.4 85 88 A P B > -M 102 0E 60 0, 0.0 3,-1.6 0, 0.0 4,-0.5 -0.397 23.1-122.8 -60.5 142.3 49.0 11.9 7.6 86 89 A T G >> S+ 0 0 0 15,-2.6 3,-1.5 12,-0.3 4,-1.1 0.882 111.4 64.7 -52.6 -38.7 45.6 11.0 6.2 87 90 A T G 34 S+ 0 0 44 14,-0.4 -1,-0.3 1,-0.3 6,-0.1 0.693 83.5 74.2 -65.2 -16.2 46.9 12.1 2.8 88 91 A K G <4 S+ 0 0 119 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.877 110.6 29.1 -60.7 -34.5 49.4 9.2 2.8 89 92 A Y T <4 S+ 0 0 36 -3,-1.5 -2,-0.2 -4,-0.5 -1,-0.2 0.546 131.3 37.5-104.1 -11.1 46.5 6.8 2.1 90 93 A W >< + 0 0 39 -4,-1.1 3,-2.1 3,-0.1 -1,-0.2 -0.666 64.1 172.4-137.6 76.4 44.3 9.3 0.2 91 94 A P T 3 S+ 0 0 80 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.751 73.4 70.1 -61.5 -23.0 46.7 11.4 -1.9 92 95 A E T 3 S+ 0 0 107 1,-0.2 2,-2.3 -3,-0.1 3,-0.2 0.625 73.9 92.8 -68.0 -13.9 43.7 13.0 -3.7 93 96 A L < + 0 0 1 -3,-2.1 -1,-0.2 1,-0.2 -3,-0.1 -0.465 48.8 147.5 -76.2 70.2 42.9 14.8 -0.4 94 97 A T + 0 0 103 -2,-2.3 -1,-0.2 3,-0.0 5,-0.1 0.566 20.1 120.3 -88.5 -10.0 45.0 17.8 -1.4 95 98 A A S > S- 0 0 23 -3,-0.2 3,-2.0 1,-0.1 4,-0.3 -0.307 70.0-122.2 -63.8 144.0 43.1 20.6 0.3 96 99 A K G > S+ 0 0 73 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.699 103.1 71.3 -65.5 -23.4 45.2 22.5 2.9 97 100 A Q G 3 S+ 0 0 38 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.693 89.5 65.8 -64.3 -16.3 43.0 21.8 5.9 98 101 A W G X S+ 0 0 2 -3,-2.0 3,-2.4 2,-0.1 2,-0.3 0.669 71.9 108.5 -83.4 -14.7 44.2 18.2 5.8 99 102 A N T < S+ 0 0 119 -3,-1.5 3,-0.1 1,-0.3 -5,-0.0 -0.460 90.7 15.6 -61.5 118.9 47.8 19.2 6.6 100 103 A G T 3 S+ 0 0 51 -2,-0.3 2,-0.7 1,-0.2 -1,-0.3 0.340 93.1 120.7 97.2 -8.6 48.3 17.9 10.1 101 104 A I < - 0 0 1 -3,-2.4 -15,-2.6 40,-0.1 -14,-0.4 -0.839 44.6-173.2 -91.7 114.6 45.2 15.6 10.3 102 105 A T B > -M 85 0E 22 -2,-0.7 4,-2.0 -17,-0.3 3,-0.2 -0.490 42.1-100.8-103.2 168.5 46.5 12.1 11.0 103 106 A L H > S+ 0 0 0 -19,-2.4 4,-2.9 -22,-0.3 -20,-0.2 0.855 122.5 61.7 -54.5 -35.7 44.9 8.7 11.1 104 107 A L H > S+ 0 0 6 -22,-2.4 4,-1.6 -20,-0.2 6,-0.3 0.946 103.4 48.4 -54.4 -49.1 44.9 9.1 14.9 105 108 A H H 4>S+ 0 0 20 -23,-0.3 5,-2.1 1,-0.2 6,-0.7 0.912 112.9 47.5 -60.8 -43.6 42.6 12.1 14.6 106 109 A L H ><5S+ 0 0 0 -4,-2.0 3,-1.0 1,-0.2 -1,-0.2 0.942 111.5 50.4 -61.2 -47.6 40.3 10.2 12.2 107 110 A A H 3<5S+ 0 0 0 -4,-2.9 160,-0.6 1,-0.2 -1,-0.2 0.760 118.4 37.7 -59.1 -29.4 40.2 7.2 14.5 108 111 A T T 3<5S- 0 0 0 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.146 108.2-111.3-119.1 13.6 39.3 9.2 17.6 109 112 A Y T < 5S+ 0 0 3 -3,-1.0 37,-2.2 -4,-0.5 3,-0.2 0.742 85.3 116.1 67.6 26.9 37.0 11.9 16.3 110 113 A T < + 0 0 0 -5,-2.1 32,-2.9 -6,-0.3 33,-0.5 0.150 28.6 109.9-115.4 18.1 39.6 14.7 16.9 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.2 30,-0.2 -5,-0.1 0.666 101.0 -84.8 -71.2 -15.9 40.3 15.9 13.4 112 115 A G S S- 0 0 0 32,-0.4 26,-1.9 -3,-0.2 27,-1.5 0.696 90.5 -29.4 118.6 30.7 38.5 19.2 14.1 113 116 A G + 0 0 16 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.722 66.4 171.5 107.8 27.5 34.8 18.8 13.6 114 117 A L - 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