==== 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 3GVB . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR D.T.TEOTICO,B.K.SHOICHET . 714 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28085.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 508 71.1 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 . 128 17.9 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 . 9 1.3 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 . 42 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 26.8 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 3 3 1 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 . 5 9 4 2 1 2 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 1 1 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 90 0, 0.0 2,-0.1 0, 0.0 35,-0.0 0.000 360.0 360.0 360.0 152.3 14.7 18.2 8.7 2 5 A P >> - 0 0 58 0, 0.0 4,-2.3 0, 0.0 3,-0.6 -0.463 360.0-123.0 -56.8 137.5 13.5 19.1 5.2 3 6 A Q H 3> S+ 0 0 146 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.822 109.5 59.5 -59.3 -35.3 16.6 20.5 3.4 4 7 A Q H 3> S+ 0 0 109 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.914 109.6 43.5 -57.5 -45.1 14.9 23.8 2.6 5 8 A I H <> S+ 0 0 3 -3,-0.6 4,-2.1 2,-0.2 5,-0.3 0.945 114.6 49.5 -65.9 -49.9 14.3 24.4 6.3 6 9 A N H X S+ 0 0 62 -4,-2.3 4,-2.5 1,-0.2 5,-0.3 0.937 114.7 45.2 -49.9 -53.3 17.9 23.3 7.2 7 10 A D H X S+ 0 0 35 -4,-3.2 4,-2.8 1,-0.2 5,-0.2 0.932 113.4 45.2 -63.6 -53.1 19.4 25.6 4.5 8 11 A I H X S+ 0 0 32 -4,-2.3 4,-1.0 -5,-0.2 5,-0.2 0.884 116.3 47.8 -62.1 -38.5 17.5 28.8 5.1 9 12 A V H >X S+ 0 0 0 -4,-2.1 4,-3.2 -5,-0.2 3,-0.6 0.972 117.0 40.3 -65.2 -55.2 18.0 28.5 8.9 10 13 A H H 3X S+ 0 0 66 -4,-2.5 4,-1.8 -5,-0.3 -2,-0.2 0.881 114.9 51.6 -63.0 -40.5 21.7 27.8 8.8 11 14 A R H 3< S+ 0 0 177 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.689 119.5 37.2 -71.5 -19.1 22.4 30.3 6.0 12 15 A T H S+ 0 0 47 0, 0.0 4,-3.1 0, 0.0 -1,-0.2 0.878 112.5 55.8 -61.4 -37.1 26.2 34.9 9.7 16 19 A L H X S+ 0 0 8 -4,-1.2 4,-2.7 2,-0.2 -2,-0.2 0.925 107.7 47.7 -57.9 -48.1 23.9 36.5 12.4 17 20 A I H X>S+ 0 0 29 -4,-2.7 5,-1.5 2,-0.2 4,-1.0 0.895 115.0 46.0 -60.6 -42.6 25.9 34.7 15.2 18 21 A E H <5S+ 0 0 141 -4,-2.0 3,-0.3 -5,-0.2 -2,-0.2 0.929 115.9 45.1 -65.0 -48.4 29.2 35.8 13.6 19 22 A Q H <5S+ 0 0 122 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.879 121.9 36.6 -63.0 -42.0 28.1 39.4 13.1 20 23 A Q H <5S- 0 0 43 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.473 102.0-126.0 -95.4 -4.7 26.5 39.9 16.5 21 24 A K T <5 - 0 0 143 -4,-1.0 -3,-0.2 -3,-0.3 -4,-0.1 0.902 40.5-179.1 57.8 45.4 29.0 37.8 18.5 22 25 A I < - 0 0 8 -5,-1.5 -1,-0.2 -6,-0.2 3,-0.1 -0.664 20.2-158.2 -79.5 121.0 26.3 35.7 20.0 23 26 A P S S+ 0 0 28 0, 0.0 19,-2.7 0, 0.0 2,-0.3 0.895 74.0 6.2 -67.8 -42.0 27.7 33.1 22.4 24 27 A G E +A 41 0A 2 17,-0.3 314,-1.8 19,-0.1 2,-0.3 -0.999 65.5 179.8-148.1 142.2 24.8 30.6 22.2 25 28 A M E -AB 40 337A 0 15,-2.1 15,-2.6 -2,-0.3 2,-0.4 -1.000 11.2-167.5-146.3 139.6 21.6 30.4 20.2 26 29 A A E -AB 39 336A 0 310,-2.7 310,-2.9 -2,-0.3 2,-0.4 -0.990 13.2-172.7-123.5 137.7 18.5 28.1 19.8 27 30 A V E -AB 38 335A 0 11,-3.1 11,-2.1 -2,-0.4 2,-0.4 -0.996 7.0-169.7-132.6 134.7 16.1 28.4 16.9 28 31 A A E -AB 37 334A 0 306,-2.1 306,-2.4 -2,-0.4 2,-0.5 -0.991 3.6-165.4-120.1 131.2 12.8 26.6 16.3 29 32 A V E -AB 36 333A 0 7,-2.3 7,-1.9 -2,-0.4 2,-0.6 -0.981 8.9-156.2-109.6 125.3 10.9 26.7 13.0 30 33 A I E +AB 35 332A 2 302,-2.8 302,-2.4 -2,-0.5 2,-0.5 -0.915 16.9 177.1-102.6 118.6 7.3 25.6 13.2 31 34 A Y E > -AB 34 331A 61 3,-3.4 3,-1.1 -2,-0.6 300,-0.2 -0.959 64.4 -28.2-130.8 109.3 6.1 24.4 9.8 32 35 A Q T 3 S- 0 0 110 298,-2.0 299,-0.1 -2,-0.5 -1,-0.1 0.875 128.5 -40.0 53.8 48.4 2.6 22.9 9.4 33 36 A G T 3 S+ 0 0 46 297,-0.5 -1,-0.3 1,-0.2 298,-0.1 0.471 120.6 105.5 84.0 3.2 2.2 21.5 12.9 34 37 A K E < -A 31 0A 120 -3,-1.1 -3,-3.4 2,-0.0 2,-0.3 -0.963 56.9-148.2-120.0 130.6 5.8 20.3 13.1 35 38 A P E -A 30 0A 56 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.725 7.1-164.5 -90.6 146.2 8.8 21.9 15.0 36 39 A Y E -A 29 0A 41 -7,-1.9 -7,-2.3 -2,-0.3 2,-0.3 -0.997 12.7-150.2-131.2 128.0 12.4 21.8 13.8 37 40 A Y E +A 28 0A 60 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.740 16.2 177.4-108.8 145.0 15.2 22.6 16.2 38 41 A F E -A 27 0A 16 -11,-2.1 -11,-3.1 -2,-0.3 2,-0.3 -0.995 5.8-174.0-143.7 135.4 18.6 24.1 15.7 39 42 A T E -A 26 0A 57 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.975 2.4-176.7-134.6 149.6 21.3 25.0 18.3 40 43 A W E -A 25 0A 39 -15,-2.6 -15,-2.1 -2,-0.3 11,-0.1 -0.989 43.6 -23.5-140.7 148.5 24.7 26.8 18.3 41 44 A G E S-A 24 0A 36 -2,-0.3 10,-2.3 -17,-0.2 2,-0.4 -0.067 88.7 -12.9 62.2-143.0 27.5 27.6 20.7 42 45 A Y E -I 50 0B 109 -19,-2.7 3,-0.2 8,-0.3 296,-0.2 -0.852 18.7-176.0-122.9 130.2 27.4 27.9 24.4 43 46 A A E S+ 0 0 7 6,-2.3 155,-2.7 -2,-0.4 2,-0.4 0.791 101.7 20.4 -76.8 -34.7 24.8 28.2 27.2 44 47 A D E > -I 49 0B 18 5,-1.8 5,-2.3 153,-0.2 -1,-0.3 -0.939 67.4-170.6-139.2 112.2 27.8 28.6 29.6 45 48 A I T > 5S+ 0 0 86 -2,-0.4 3,-1.2 -3,-0.2 -1,-0.1 0.949 86.7 48.8 -67.5 -51.3 31.2 29.7 28.2 46 49 A A T 3 5S+ 0 0 90 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.884 118.7 38.5 -57.4 -44.6 33.3 29.2 31.3 47 50 A K T 3 5S- 0 0 152 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.312 107.8-124.0 -92.7 7.4 31.9 25.7 32.0 48 51 A K T < 5 + 0 0 156 -3,-1.2 -3,-0.2 -4,-0.2 -2,-0.1 0.850 50.1 165.0 52.6 42.2 31.9 24.8 28.3 49 52 A Q E < -I 44 0B 96 -5,-2.3 -6,-2.3 1,-0.0 -5,-1.8 -0.808 28.5-137.1 -93.1 121.4 28.1 23.9 28.4 50 53 A P E -I 42 0B 71 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.330 20.6-104.0 -75.2 155.7 26.6 23.7 24.9 51 54 A V + 0 0 6 -10,-2.3 2,-0.2 -26,-0.1 -26,-0.1 -0.698 50.3 173.8 -73.7 126.7 23.2 25.1 23.9 52 55 A T > - 0 0 44 -2,-0.4 3,-0.9 143,-0.1 172,-0.3 -0.689 51.1 -95.5-122.4 179.4 20.7 22.2 23.7 53 56 A Q T 3 S+ 0 0 67 -2,-0.2 172,-1.0 1,-0.2 171,-0.1 0.542 125.0 54.0 -72.3 -5.3 17.0 21.8 23.1 54 57 A Q T 3 S+ 0 0 92 169,-0.1 -1,-0.2 170,-0.1 2,-0.2 0.461 79.4 112.0-107.5 -6.5 16.8 21.7 26.9 55 58 A T < - 0 0 4 -3,-0.9 169,-0.4 141,-0.1 2,-0.4 -0.486 63.6-128.2 -75.3 142.3 18.6 24.9 27.9 56 59 A L B -j 196 0C 2 139,-2.8 141,-2.4 136,-0.2 2,-0.3 -0.746 23.5-169.9 -91.7 131.8 16.6 27.7 29.5 57 60 A F E -K 222 0D 0 165,-2.6 165,-2.1 -2,-0.4 2,-0.5 -0.912 30.5-109.7-116.0 147.5 16.9 31.2 28.1 58 61 A E E -K 221 0D 3 -2,-0.3 258,-0.3 163,-0.2 163,-0.2 -0.679 25.5-163.1 -74.3 122.6 15.5 34.4 29.7 59 62 A L > - 0 0 0 161,-2.5 3,-1.7 -2,-0.5 262,-0.2 0.698 16.2-174.5 -79.0 -21.6 12.6 35.5 27.5 60 63 A G G > S+ 0 0 1 160,-0.5 3,-2.2 158,-0.5 160,-0.5 -0.389 71.4 0.7 56.9-130.7 12.4 39.0 28.8 61 64 A S G > S+ 0 0 18 1,-0.3 3,-1.4 2,-0.2 4,-0.3 0.512 115.6 81.2 -70.4 -7.0 9.5 40.8 27.3 62 65 A V G X> S+ 0 0 0 -3,-1.7 3,-1.5 1,-0.2 4,-0.6 0.753 79.8 74.5 -63.2 -21.6 8.3 37.8 25.3 63 66 A S H X> S+ 0 0 0 -3,-2.2 4,-2.1 1,-0.3 3,-0.6 0.786 77.9 73.6 -55.7 -30.6 6.9 37.0 28.8 64 67 A K H <> S+ 0 0 0 -3,-1.4 4,-2.7 153,-0.4 -1,-0.3 0.765 88.6 59.2 -58.5 -28.2 4.3 39.7 28.0 65 68 A T H <> S+ 0 0 0 -3,-1.5 4,-2.1 202,-0.3 -1,-0.2 0.888 106.3 47.1 -67.6 -39.7 2.6 37.2 25.6 66 69 A F H S+ 0 0 2 -4,-1.9 5,-2.2 2,-0.2 6,-1.0 0.844 109.4 49.9 -65.0 -37.0 -9.3 35.2 33.2 75 78 A I H ><5S+ 0 0 12 -4,-1.8 3,-1.8 4,-0.2 -2,-0.2 0.944 110.2 50.5 -62.3 -49.8 -11.6 37.2 30.9 76 79 A A H 3<5S+ 0 0 30 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.795 106.4 55.4 -58.5 -32.8 -12.9 33.8 29.5 77 80 A R T 3<5S- 0 0 108 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.554 114.9-118.4 -76.8 -9.5 -13.4 32.5 33.0 78 81 A G T < 5S+ 0 0 66 -3,-1.8 -3,-0.2 -4,-0.3 -2,-0.1 0.603 83.6 118.5 79.5 14.2 -15.6 35.5 33.7 79 82 A E S - 0 0 65 -2,-0.3 3,-1.6 4,-0.1 22,-0.3 -0.994 19.8-135.2-130.7 141.4 -13.4 42.3 32.1 82 85 A L T 3 S+ 0 0 8 -2,-0.4 22,-2.2 1,-0.3 23,-0.3 0.733 108.8 59.7 -65.6 -21.0 -11.1 44.6 30.1 83 86 A S T 3 S+ 0 0 29 576,-0.3 -1,-0.3 20,-0.2 575,-0.1 0.556 82.4 113.7 -80.7 -10.6 -13.7 47.3 30.5 84 87 A D S < S- 0 0 6 -3,-1.6 19,-2.3 1,-0.1 20,-0.3 -0.364 75.9-111.5 -61.0 136.7 -13.3 47.1 34.3 85 88 A P B > -M 102 0E 59 0, 0.0 3,-1.5 0, 0.0 4,-0.5 -0.446 22.1-122.2 -63.4 143.9 -11.9 50.1 36.0 86 89 A T G >> S+ 0 0 0 15,-2.8 3,-1.3 12,-0.3 4,-1.0 0.863 111.9 63.2 -52.4 -37.8 -8.4 49.5 37.5 87 90 A T G 34 S+ 0 0 42 14,-0.3 -1,-0.3 11,-0.3 6,-0.2 0.680 84.7 73.5 -65.5 -21.8 -9.9 50.5 40.9 88 91 A K G <4 S+ 0 0 115 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.845 110.8 29.6 -59.7 -33.6 -12.3 47.5 40.9 89 92 A Y T <4 S+ 0 0 28 -3,-1.3 -1,-0.2 -4,-0.5 -2,-0.2 0.535 133.2 34.7-106.4 -11.1 -9.4 45.2 41.6 90 93 A W >< + 0 0 32 -4,-1.0 3,-2.0 3,-0.1 -1,-0.2 -0.613 65.0 169.6-138.9 74.7 -7.2 47.7 43.5 91 94 A P T 3 S+ 0 0 77 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.694 72.9 71.2 -62.0 -18.7 -9.7 49.9 45.5 92 95 A E T 3 S+ 0 0 106 1,-0.2 2,-1.5 2,-0.1 3,-0.2 0.494 73.3 91.1 -75.8 -4.4 -6.8 51.5 47.4 93 96 A L < + 0 0 1 -3,-2.0 -1,-0.2 1,-0.2 -3,-0.1 -0.632 50.1 148.9 -87.7 75.5 -5.8 53.2 44.2 94 97 A T + 0 0 107 -2,-1.5 -1,-0.2 3,-0.0 5,-0.1 0.552 19.0 123.1 -93.8 -11.5 -7.9 56.2 45.1 95 98 A A > - 0 0 20 -3,-0.2 3,-1.9 1,-0.1 4,-0.2 -0.294 68.3-124.6 -55.4 134.1 -5.9 59.0 43.4 96 99 A K G > S+ 0 0 170 1,-0.3 3,-3.0 2,-0.2 -1,-0.1 0.813 102.1 71.5 -53.7 -41.8 -8.2 60.9 41.0 97 100 A Q G 3 S+ 0 0 31 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.648 89.2 66.9 -53.8 -15.5 -6.0 60.4 37.8 98 101 A W G X S+ 0 0 2 -3,-1.9 3,-2.0 2,-0.1 2,-0.4 0.595 70.4 110.9 -83.7 -13.2 -7.1 56.7 37.9 99 102 A N T < S+ 0 0 123 -3,-3.0 3,-0.1 1,-0.3 -5,-0.0 -0.503 88.4 16.1 -63.1 118.6 -10.7 57.5 37.1 100 103 A G T 3 S+ 0 0 51 -2,-0.4 2,-0.7 1,-0.3 -1,-0.3 0.306 91.9 124.6 97.2 -8.1 -11.3 56.2 33.6 101 104 A I < - 0 0 1 -3,-2.0 -15,-2.8 3,-0.1 -14,-0.3 -0.792 42.7-171.9 -87.9 114.0 -8.2 54.0 33.5 102 105 A T B > -M 85 0E 21 -2,-0.7 4,-1.7 -17,-0.3 -19,-0.1 -0.459 40.8-102.6-100.8 170.3 -9.4 50.4 32.7 103 106 A L H > S+ 0 0 0 -19,-2.3 4,-2.6 -22,-0.3 -20,-0.2 0.827 122.0 60.6 -59.5 -33.5 -7.7 47.0 32.6 104 107 A L H > S+ 0 0 6 -22,-2.2 4,-1.8 -20,-0.3 6,-0.3 0.932 102.6 49.9 -57.3 -49.1 -7.6 47.4 28.8 105 108 A H H 4>S+ 0 0 21 -23,-0.3 5,-2.1 1,-0.2 6,-0.7 0.889 112.5 47.5 -58.4 -43.0 -5.5 50.5 29.1 106 109 A L H ><5S+ 0 0 0 -4,-1.7 3,-0.9 1,-0.2 -1,-0.2 0.935 112.8 48.3 -62.5 -48.3 -3.0 48.7 31.4 107 110 A A H 3<5S+ 0 0 0 -4,-2.6 160,-0.6 1,-0.2 -1,-0.2 0.769 119.0 38.9 -63.2 -29.2 -2.8 45.7 29.2 108 111 A T T 3<5S- 0 0 0 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.206 108.2-112.8-114.4 13.1 -2.2 47.7 26.0 109 112 A Y T < 5S+ 0 0 3 -3,-0.9 37,-2.5 -4,-0.4 4,-0.3 0.723 85.0 115.6 65.1 25.3 0.1 50.5 27.3 110 113 A T < + 0 0 0 -5,-2.1 32,-3.4 -6,-0.3 33,-0.4 0.090 29.4 110.6-113.8 23.3 -2.6 53.2 26.7 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.2 30,-0.2 -5,-0.1 0.646 102.8 -80.1 -74.2 -16.0 -3.2 54.3 30.3 112 115 A G S S- 0 0 0 32,-0.4 26,-1.5 -3,-0.2 27,-1.1 0.637 90.5 -40.2 119.4 30.6 -1.6 57.8 29.7 113 116 A G - 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