==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 30-MAR-09 3GV9 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR D.T.TEOTICO,B.K.SHOICHET . 715 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27956.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 518 72.4 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 . 132 18.5 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 5.3 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 . 196 27.4 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 2 4 0 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 . 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 4 3 1 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 5,-0.0 0.000 360.0 360.0 360.0 150.0 -36.0 -22.2 34.9 2 5 A P > - 0 0 56 0, 0.0 4,-2.3 0, 0.0 3,-0.3 -0.307 360.0-121.9 -52.9 140.4 -35.3 -21.6 38.6 3 6 A Q H > S+ 0 0 148 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.857 110.8 59.9 -56.5 -39.5 -38.4 -20.4 40.4 4 7 A Q H > S+ 0 0 102 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.937 108.9 42.9 -52.5 -53.0 -36.6 -17.2 41.5 5 8 A I H > S+ 0 0 1 -3,-0.3 4,-3.1 2,-0.2 5,-0.2 0.938 114.5 50.8 -59.4 -51.1 -35.9 -16.2 37.9 6 9 A N H X S+ 0 0 54 -4,-2.3 4,-3.0 2,-0.2 5,-0.2 0.914 112.7 45.5 -52.5 -50.7 -39.5 -17.1 36.8 7 10 A D H X S+ 0 0 72 -4,-3.1 4,-2.6 2,-0.2 5,-0.2 0.929 114.4 48.1 -60.8 -48.0 -41.1 -15.1 39.6 8 11 A I H X S+ 0 0 6 -4,-2.5 4,-1.0 -5,-0.3 -2,-0.2 0.927 116.2 43.6 -58.3 -49.2 -38.9 -12.1 39.0 9 12 A V H >X S+ 0 0 0 -4,-3.1 4,-2.8 -5,-0.2 3,-0.5 0.956 116.9 44.8 -64.3 -51.5 -39.5 -12.2 35.2 10 13 A H H 3X S+ 0 0 59 -4,-3.0 4,-1.9 -5,-0.2 -2,-0.2 0.881 109.0 53.9 -65.2 -39.7 -43.2 -12.8 35.4 11 14 A R H 3< S+ 0 0 161 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.776 118.0 39.5 -65.0 -23.7 -44.0 -10.2 38.1 12 15 A T H S+ 0 0 52 0, 0.0 4,-3.1 0, 0.0 -1,-0.2 0.830 114.4 56.6 -66.4 -29.4 -48.1 -5.8 34.1 16 19 A L H X S+ 0 0 13 -4,-1.1 4,-2.7 2,-0.2 5,-0.3 0.962 107.4 47.3 -60.8 -53.7 -45.8 -4.3 31.4 17 20 A I H X>S+ 0 0 34 -4,-3.1 5,-1.7 1,-0.2 4,-0.8 0.858 116.6 45.8 -54.8 -37.4 -47.5 -6.2 28.7 18 21 A E H <5S+ 0 0 146 -4,-1.7 -2,-0.2 -5,-0.3 -1,-0.2 0.918 113.7 46.6 -74.5 -45.6 -50.8 -5.1 30.1 19 22 A Q H <5S+ 0 0 138 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.896 121.6 36.6 -61.4 -41.9 -49.9 -1.4 30.7 20 23 A Q H <5S- 0 0 50 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.536 101.4-128.2 -94.6 -7.8 -48.4 -1.0 27.2 21 24 A K T <5 - 0 0 163 -4,-0.8 -3,-0.2 -5,-0.3 -4,-0.1 0.947 38.3-176.9 55.4 52.5 -50.9 -3.3 25.3 22 25 A I < - 0 0 10 -5,-1.7 -1,-0.2 -6,-0.2 3,-0.1 -0.725 20.4-154.3 -83.3 122.6 -48.0 -5.2 23.8 23 26 A P S S+ 0 0 26 0, 0.0 19,-2.8 0, 0.0 2,-0.3 0.892 74.4 1.9 -62.4 -43.6 -49.3 -7.9 21.3 24 27 A G E -A 41 0A 1 17,-0.3 314,-1.6 19,-0.1 2,-0.3 -0.997 65.2-177.8-150.4 143.8 -46.3 -10.2 21.6 25 28 A M E -AB 40 337A 0 15,-2.3 15,-2.6 -2,-0.3 2,-0.4 -1.000 10.7-167.2-146.7 144.5 -43.1 -10.4 23.6 26 29 A A E -AB 39 336A 0 310,-2.5 310,-2.9 -2,-0.3 2,-0.4 -0.999 13.3-174.9-128.9 136.5 -40.0 -12.5 24.0 27 30 A V E -AB 38 335A 0 11,-3.0 11,-2.4 -2,-0.4 2,-0.4 -0.989 8.1-169.3-130.7 137.7 -37.5 -12.2 26.9 28 31 A A E -AB 37 334A 0 306,-2.1 306,-2.4 -2,-0.4 2,-0.5 -0.997 5.0-163.0-121.6 134.4 -34.2 -13.9 27.6 29 32 A V E -AB 36 333A 0 7,-2.4 7,-2.0 -2,-0.4 2,-0.7 -0.960 7.7-153.5-109.6 131.0 -32.4 -13.6 30.9 30 33 A I E +AB 35 332A 0 302,-2.8 302,-2.3 -2,-0.5 2,-0.5 -0.943 20.3 179.5-101.6 114.8 -28.7 -14.6 31.0 31 34 A Y E > -A 34 0A 50 3,-1.7 3,-1.7 -2,-0.7 300,-0.2 -0.982 69.6 -17.0-125.0 123.1 -28.0 -15.7 34.6 32 35 A Q T 3 S- 0 0 118 -2,-0.5 -1,-0.2 298,-0.4 299,-0.2 0.898 130.7 -53.7 44.1 43.8 -24.5 -16.8 35.5 33 36 A G T 3 S+ 0 0 22 297,-1.7 -1,-0.3 1,-0.3 298,-0.1 -0.022 115.4 108.8 93.3 -32.3 -23.9 -17.2 31.8 34 37 A K E < -A 31 0A 119 -3,-1.7 -3,-1.7 296,-0.1 2,-0.4 -0.308 63.8-124.3 -78.7 156.5 -26.9 -19.4 30.9 35 38 A P E -A 30 0A 43 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.890 19.9-171.8 -98.3 142.3 -30.0 -18.4 29.0 36 39 A Y E -A 29 0A 39 -7,-2.0 -7,-2.4 -2,-0.4 2,-0.3 -0.998 15.0-148.9-131.9 130.3 -33.6 -18.6 30.2 37 40 A Y E +A 28 0A 60 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.760 16.9 177.7-112.2 145.7 -36.4 -17.9 27.8 38 41 A F E -A 27 0A 17 -11,-2.4 -11,-3.0 -2,-0.3 2,-0.3 -0.997 6.0-174.0-143.6 135.0 -39.9 -16.5 28.2 39 42 A T E +A 26 0A 58 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.986 3.7 177.0-135.3 148.6 -42.6 -15.8 25.6 40 43 A W E -A 25 0A 42 -15,-2.6 -15,-2.3 -2,-0.3 11,-0.1 -0.977 42.1 -14.1-140.8 151.8 -46.1 -14.1 25.6 41 44 A G E S-A 24 0A 36 -2,-0.3 10,-2.2 -17,-0.2 2,-0.4 -0.071 86.1 -19.3 68.5-149.6 -48.8 -13.2 23.1 42 45 A Y E -I 50 0B 113 -19,-2.8 3,-0.2 8,-0.3 296,-0.2 -0.846 19.2-174.7-119.7 132.7 -48.9 -12.9 19.3 43 46 A A E S+ 0 0 8 6,-2.7 155,-2.6 -2,-0.4 2,-0.4 0.771 100.0 19.4 -80.4 -33.6 -46.4 -12.6 16.5 44 47 A D E > -I 49 0B 18 5,-1.7 5,-2.0 153,-0.2 4,-0.5 -0.934 66.7-170.6-142.6 108.6 -49.4 -12.2 14.1 45 48 A I T > 5S+ 0 0 89 -2,-0.4 3,-1.0 -3,-0.2 -1,-0.1 0.950 86.9 51.9 -67.5 -49.3 -52.7 -11.2 15.5 46 49 A A T 3 5S+ 0 0 85 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.915 118.0 35.7 -51.1 -53.6 -54.7 -11.9 12.3 47 50 A K T 3 5S- 0 0 152 2,-0.1 -1,-0.3 1,-0.0 -2,-0.2 0.365 107.5-122.7 -89.4 4.3 -53.4 -15.4 11.8 48 51 A K T < 5 + 0 0 156 -3,-1.0 -3,-0.2 -4,-0.5 -2,-0.1 0.843 51.4 163.0 57.9 39.7 -53.3 -16.2 15.5 49 52 A Q E < -I 44 0B 99 -5,-2.0 -6,-2.7 1,-0.0 -5,-1.7 -0.803 29.4-139.0 -91.9 121.3 -49.5 -17.0 15.4 50 53 A P E -I 42 0B 72 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.334 21.7-102.4 -75.5 158.1 -48.0 -17.1 18.9 51 54 A V + 0 0 5 -10,-2.2 2,-0.2 -26,-0.1 -26,-0.1 -0.683 50.4 174.4 -72.2 131.7 -44.6 -15.6 19.8 52 55 A T > - 0 0 55 -2,-0.4 3,-1.2 143,-0.1 172,-0.3 -0.745 50.6 -92.8-126.9 179.0 -42.1 -18.5 20.1 53 56 A Q T 3 S+ 0 0 70 1,-0.2 172,-0.9 -2,-0.2 171,-0.1 0.589 127.3 53.7 -69.1 -9.3 -38.3 -18.8 20.7 54 57 A Q T 3 S+ 0 0 73 169,-0.1 -1,-0.2 170,-0.1 2,-0.2 0.432 80.6 120.1-101.8 -2.6 -38.0 -19.0 16.8 55 58 A T < - 0 0 4 -3,-1.2 169,-0.5 141,-0.1 2,-0.4 -0.439 59.1-134.9 -68.2 131.2 -40.0 -15.7 16.2 56 59 A L B -j 196 0C 1 139,-2.9 141,-2.1 136,-0.2 2,-0.4 -0.778 21.4-170.2 -89.1 130.7 -38.1 -13.0 14.3 57 60 A F E -K 222 0D 0 165,-2.7 165,-2.2 -2,-0.4 2,-0.5 -0.923 29.4-114.3-116.3 142.7 -38.3 -9.4 15.7 58 61 A E E -K 221 0D 2 -2,-0.4 163,-0.2 163,-0.2 279,-0.2 -0.671 24.9-159.8 -72.9 123.7 -37.1 -6.3 14.0 59 62 A L > - 0 0 0 161,-2.8 3,-1.6 -2,-0.5 262,-0.2 0.708 16.3-173.8 -79.7 -22.1 -34.3 -5.0 16.3 60 63 A G G > S+ 0 0 0 160,-0.6 3,-2.3 158,-0.5 160,-0.4 -0.400 71.0 1.5 59.8-132.8 -34.4 -1.5 15.0 61 64 A S G > S+ 0 0 15 254,-0.4 3,-1.8 1,-0.3 4,-0.3 0.610 117.3 78.8 -66.3 -14.0 -31.5 0.6 16.5 62 65 A V G X> S+ 0 0 0 -3,-1.6 3,-1.8 1,-0.3 4,-0.6 0.783 79.2 75.5 -60.9 -22.2 -30.2 -2.4 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.3 4,-2.1 1,-0.3 3,-0.6 0.786 78.0 73.6 -55.6 -28.7 -28.8 -3.3 15.0 64 67 A K H <> S+ 0 0 0 -3,-1.8 4,-2.7 153,-0.4 -1,-0.3 0.762 86.9 61.5 -60.0 -25.5 -26.2 -0.6 15.7 65 68 A T H <> S+ 0 0 0 -3,-1.8 4,-2.1 202,-0.3 -1,-0.2 0.896 105.7 45.7 -67.4 -38.3 -24.5 -2.9 18.2 66 69 A F H S+ 0 0 2 -4,-1.9 5,-2.4 1,-0.2 6,-0.9 0.867 109.8 49.1 -61.5 -38.9 -12.5 -4.3 10.7 75 78 A I H ><5S+ 0 0 8 -4,-2.0 3,-1.4 4,-0.2 -2,-0.2 0.898 109.4 52.0 -62.7 -43.9 -10.2 -2.2 12.9 76 79 A A H 3<5S+ 0 0 20 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.845 107.2 53.2 -63.2 -35.3 -8.8 -5.4 14.5 77 80 A R T 3<5S- 0 0 108 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.527 114.5-119.6 -72.8 -10.1 -8.1 -6.7 11.0 78 81 A G T < 5S+ 0 0 59 -3,-1.4 -3,-0.2 2,-0.2 -2,-0.1 0.679 81.5 120.6 73.3 20.1 -6.1 -3.6 10.2 79 82 A E S - 0 0 61 -2,-0.3 3,-1.9 -3,-0.1 22,-0.3 -0.991 24.5-126.2-139.3 151.3 -8.8 2.8 11.8 82 85 A L T 3 S+ 0 0 8 -2,-0.3 22,-2.3 1,-0.3 23,-0.3 0.705 109.7 62.0 -65.4 -20.0 -11.1 5.2 13.7 83 86 A S T 3 S+ 0 0 27 576,-0.3 -1,-0.3 20,-0.2 575,-0.1 0.563 80.5 110.6 -80.7 -9.0 -8.5 7.9 13.3 84 87 A D S < S- 0 0 6 -3,-1.9 19,-2.1 1,-0.1 20,-0.2 -0.415 76.9-111.3 -63.3 136.4 -8.9 7.8 9.4 85 88 A P B > -M 102 0E 59 0, 0.0 3,-1.4 0, 0.0 4,-0.5 -0.386 22.6-121.8 -59.6 146.5 -10.5 10.7 7.7 86 89 A T G >> S+ 0 0 0 15,-2.7 3,-1.4 12,-0.3 4,-1.1 0.871 112.7 64.4 -55.5 -37.8 -14.0 9.9 6.3 87 90 A T G 34 S+ 0 0 42 14,-0.3 -1,-0.3 11,-0.3 6,-0.1 0.670 83.7 74.5 -63.8 -19.5 -12.5 11.0 2.9 88 91 A K G <4 S+ 0 0 115 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.881 111.7 26.6 -59.9 -34.9 -10.0 8.1 3.0 89 92 A Y T <4 S+ 0 0 36 -3,-1.4 -2,-0.2 -4,-0.5 -1,-0.2 0.538 131.4 39.2-107.5 -11.5 -12.9 5.7 2.1 90 93 A W >< + 0 0 40 -4,-1.1 3,-2.2 3,-0.1 -1,-0.2 -0.649 65.7 171.2-133.0 76.6 -15.2 8.1 0.3 91 94 A P T 3 S+ 0 0 78 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.758 72.3 70.2 -62.9 -24.6 -12.8 10.3 -1.7 92 95 A E T 3 S+ 0 0 109 1,-0.2 2,-1.8 -3,-0.1 3,-0.2 0.537 73.6 91.9 -68.2 -8.3 -15.7 11.9 -3.6 93 96 A L < + 0 0 0 -3,-2.2 -1,-0.2 1,-0.2 -6,-0.1 -0.527 48.7 147.2 -84.8 70.0 -16.6 13.7 -0.3 94 97 A T + 0 0 107 -2,-1.8 -1,-0.2 3,-0.0 5,-0.1 0.580 21.2 120.8 -88.7 -13.1 -14.5 16.6 -1.3 95 98 A A S > S- 0 0 21 -3,-0.2 3,-1.7 1,-0.1 4,-0.2 -0.260 70.7-121.4 -58.2 142.2 -16.5 19.4 0.4 96 99 A K G > S+ 0 0 173 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.660 103.6 69.8 -65.8 -23.8 -14.4 21.3 2.9 97 100 A Q G 3 S+ 0 0 28 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.686 89.4 67.3 -67.3 -17.5 -16.6 20.6 6.0 98 101 A W G X S+ 0 0 1 -3,-1.7 3,-1.8 2,-0.1 2,-0.4 0.587 71.9 108.0 -80.9 -12.0 -15.4 17.0 5.8 99 102 A N T < S+ 0 0 118 -3,-1.4 3,-0.1 1,-0.2 -5,-0.0 -0.556 89.4 16.6 -62.8 121.3 -11.9 18.0 6.7 100 103 A G T 3 S+ 0 0 50 -2,-0.4 2,-0.7 1,-0.2 -1,-0.2 0.356 92.6 121.6 94.4 -5.8 -11.4 16.8 10.3 101 104 A I < - 0 0 1 -3,-1.8 -15,-2.7 40,-0.1 -14,-0.3 -0.844 43.0-173.8 -95.8 113.7 -14.3 14.3 10.4 102 105 A T B > -M 85 0E 21 -2,-0.7 4,-1.9 -17,-0.3 3,-0.1 -0.458 42.2-101.0-102.3 169.8 -13.0 10.9 11.1 103 106 A L H > S+ 0 0 0 -19,-2.1 4,-2.9 -22,-0.3 5,-0.2 0.866 122.2 60.5 -57.3 -36.9 -14.6 7.4 11.2 104 107 A L H > S+ 0 0 14 -22,-2.3 4,-1.6 -20,-0.2 6,-0.3 0.931 103.7 49.1 -53.9 -49.6 -14.7 7.8 15.1 105 108 A H H 4>S+ 0 0 21 -23,-0.3 5,-2.3 1,-0.2 6,-0.7 0.927 112.9 47.3 -57.7 -47.0 -16.9 10.8 14.7 106 109 A L H ><5S+ 0 0 0 -4,-1.9 3,-0.9 1,-0.2 -2,-0.2 0.926 112.7 48.7 -58.4 -47.9 -19.2 9.0 12.3 107 110 A A H 3<5S+ 0 0 0 -4,-2.9 160,-0.6 1,-0.2 -1,-0.2 0.723 117.9 40.1 -65.7 -24.7 -19.4 5.9 14.6 108 111 A T T 3<5S- 0 0 0 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.241 109.0-111.4-116.4 12.7 -20.1 7.9 17.7 109 112 A Y T < 5S+ 0 0 4 -3,-0.9 37,-2.3 -4,-0.5 3,-0.2 0.740 86.1 115.8 66.3 26.3 -22.6 10.6 16.4 110 113 A T < + 0 0 0 -5,-2.3 32,-3.1 -6,-0.3 33,-0.4 0.161 27.1 110.9-115.2 19.5 -20.0 13.3 17.0 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.2 30,-0.2 -5,-0.1 0.688 101.7 -83.0 -65.7 -20.4 -19.4 14.5 13.4 112 115 A G S S- 0 0 0 32,-0.4 26,-1.7 -3,-0.2 27,-1.6 0.655 90.5 -32.8 121.2 29.8 -21.1 17.9 14.1 113 116 A G + 0 0 16 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.776 66.6 174.9 101.6 32.6 -24.8 17.4 13.8 114 117 A L - 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