==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-DEC-08 3FKV . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR Y.CHEN,A.MCREYNOLDS,B.K.SHOICHET . 714 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28419.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 513 71.8 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 . 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 . 193 27.0 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 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 . 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 . 4 7 7 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 2 1 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 82 0, 0.0 35,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 149.8 23.8 -20.3 35.2 2 5 A P > - 0 0 55 0, 0.0 4,-2.5 0, 0.0 3,-0.5 -0.329 360.0-119.1 -48.5 139.9 24.5 -19.8 38.9 3 6 A Q H > S+ 0 0 146 1,-0.2 4,-3.4 2,-0.2 5,-0.2 0.840 113.6 60.6 -56.7 -33.5 21.3 -18.6 40.6 4 7 A Q H > S+ 0 0 111 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.919 108.3 41.9 -62.4 -44.8 23.1 -15.4 41.6 5 8 A I H > S+ 0 0 0 -3,-0.5 4,-2.5 2,-0.2 5,-0.3 0.955 115.6 51.2 -63.6 -50.7 23.8 -14.5 37.9 6 9 A N H X S+ 0 0 56 -4,-2.5 4,-3.0 1,-0.2 5,-0.3 0.929 111.6 47.4 -48.4 -54.3 20.2 -15.6 37.0 7 10 A D H X S+ 0 0 41 -4,-3.4 4,-2.6 2,-0.2 5,-0.2 0.933 112.5 46.1 -60.5 -49.1 18.6 -13.4 39.7 8 11 A I H X S+ 0 0 30 -4,-2.2 4,-1.3 -5,-0.2 5,-0.2 0.941 116.7 46.2 -60.7 -46.5 20.6 -10.2 39.0 9 12 A V H >X S+ 0 0 0 -4,-2.5 4,-3.0 -5,-0.2 3,-0.8 0.976 115.9 43.0 -58.7 -57.3 20.0 -10.5 35.3 10 13 A H H 3X S+ 0 0 64 -4,-3.0 4,-1.9 -5,-0.3 -2,-0.2 0.909 113.6 51.5 -59.6 -40.1 16.3 -11.3 35.5 11 14 A R H 3< S+ 0 0 175 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.743 119.1 37.5 -66.5 -25.5 15.6 -8.6 38.2 12 15 A T H S+ 0 0 53 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.836 112.5 57.3 -66.8 -32.6 11.7 -4.2 34.3 16 19 A L H X S+ 0 0 10 -4,-1.1 4,-2.9 2,-0.2 5,-0.2 0.955 107.9 46.2 -59.0 -50.3 13.9 -2.6 31.6 17 20 A I H X>S+ 0 0 32 -4,-2.7 5,-1.6 1,-0.2 4,-0.7 0.887 115.7 46.5 -59.5 -42.0 11.9 -4.5 28.9 18 21 A E H ><5S+ 0 0 150 -4,-1.7 3,-0.5 -5,-0.2 -2,-0.2 0.953 115.7 44.5 -67.8 -49.2 8.6 -3.5 30.4 19 22 A Q H 3<5S+ 0 0 140 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.892 121.6 36.9 -63.9 -42.9 9.6 0.1 30.9 20 23 A Q H 3<5S- 0 0 35 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.449 102.0-129.1 -90.8 -1.5 11.1 0.6 27.5 21 24 A K T <<5 - 0 0 169 -4,-0.7 -3,-0.2 -3,-0.5 -4,-0.1 0.925 38.0-176.8 50.9 48.0 8.6 -1.6 25.7 22 25 A I < - 0 0 8 -5,-1.6 -1,-0.2 -6,-0.2 3,-0.1 -0.674 20.5-153.9 -77.5 124.6 11.4 -3.5 24.0 23 26 A P S S+ 0 0 28 0, 0.0 19,-2.7 0, 0.0 2,-0.3 0.914 74.3 3.0 -66.0 -41.0 10.1 -6.2 21.6 24 27 A G E +A 41 0A 2 17,-0.3 313,-1.7 19,-0.1 2,-0.3 -0.996 65.7 178.8-149.5 144.3 13.1 -8.6 21.8 25 28 A M E -AB 40 336A 0 15,-2.3 15,-2.5 -2,-0.3 2,-0.4 -1.000 12.0-165.9-148.5 145.7 16.3 -8.7 23.8 26 29 A A E -AB 39 335A 0 309,-2.6 309,-2.8 -2,-0.3 2,-0.4 -0.995 12.2-174.4-128.0 140.3 19.4 -10.9 24.2 27 30 A V E -AB 38 334A 0 11,-2.8 11,-2.4 -2,-0.4 2,-0.4 -0.992 7.3-168.7-132.4 140.9 21.9 -10.6 27.1 28 31 A A E -AB 37 333A 0 305,-2.0 305,-2.1 -2,-0.4 2,-0.5 -0.992 5.4-162.2-123.4 135.3 25.3 -12.4 27.7 29 32 A V E -AB 36 332A 0 7,-2.4 7,-2.2 -2,-0.4 2,-0.6 -0.982 7.1-153.8-111.8 131.3 27.1 -12.1 31.0 30 33 A I E +AB 35 331A 0 301,-2.8 301,-2.1 -2,-0.5 2,-0.4 -0.944 21.1 176.1-103.6 121.8 30.8 -13.1 31.0 31 34 A Y E > -AB 34 330A 46 3,-2.7 3,-1.9 -2,-0.6 299,-0.2 -0.993 66.0 -19.1-138.2 121.6 31.7 -14.2 34.5 32 35 A Q T 3 S- 0 0 107 297,-0.5 298,-0.1 296,-0.4 -1,-0.1 0.868 129.0 -52.5 42.3 42.8 35.1 -15.6 35.4 33 36 A G T 3 S+ 0 0 32 296,-1.1 -1,-0.3 1,-0.2 297,-0.1 0.002 117.2 102.5 96.9 -32.4 35.7 -16.3 31.7 34 37 A K E < -A 31 0A 118 -3,-1.9 -3,-2.7 1,-0.0 2,-0.3 -0.649 64.3-128.7 -96.3 143.2 32.5 -18.3 30.9 35 38 A P E -A 30 0A 41 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.695 15.4-166.2 -92.8 146.0 29.4 -16.8 29.1 36 39 A Y E -A 29 0A 49 -7,-2.2 -7,-2.4 -2,-0.3 2,-0.3 -0.999 13.8-151.0-130.8 126.4 25.8 -17.1 30.3 37 40 A Y E +A 28 0A 59 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.781 15.7 178.4-110.0 148.4 23.0 -16.3 27.9 38 41 A F E -A 27 0A 18 -11,-2.4 -11,-2.8 -2,-0.3 2,-0.3 -0.993 5.9-174.0-142.2 139.2 19.5 -14.9 28.4 39 42 A T E -A 26 0A 55 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.981 2.7-179.5-137.8 150.5 16.8 -14.1 25.8 40 43 A W E -A 25 0A 41 -15,-2.5 -15,-2.3 -2,-0.3 11,-0.1 -0.993 41.8 -17.5-141.2 148.9 13.3 -12.5 25.8 41 44 A G E S-A 24 0A 37 -2,-0.3 10,-2.3 -17,-0.2 2,-0.4 -0.102 87.3 -12.5 69.4-149.1 10.6 -11.6 23.4 42 45 A Y E -I 50 0B 110 -19,-2.7 3,-0.2 8,-0.3 295,-0.2 -0.822 19.6-176.4-116.1 131.7 10.4 -11.3 19.6 43 46 A A E S+ 0 0 9 6,-2.5 155,-2.9 -2,-0.4 2,-0.3 0.759 100.7 17.9 -77.8 -32.4 12.9 -11.1 16.8 44 47 A D E > -I 49 0B 19 5,-1.7 5,-1.9 153,-0.2 4,-0.4 -0.897 68.9-167.2-146.6 105.7 9.9 -10.6 14.4 45 48 A I T > 5S+ 0 0 83 -2,-0.3 3,-1.1 -3,-0.2 -1,-0.1 0.943 87.8 47.1 -62.5 -50.2 6.7 -9.5 15.9 46 49 A A T 3 5S+ 0 0 86 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.863 118.2 40.1 -65.1 -38.9 4.5 -10.2 12.9 47 50 A K T 3 5S- 0 0 153 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.337 107.2-127.0 -91.1 4.6 5.9 -13.6 12.1 48 51 A K T < 5 + 0 0 155 -3,-1.1 -3,-0.2 -4,-0.4 -2,-0.1 0.766 49.6 161.9 56.2 35.5 6.0 -14.5 15.9 49 52 A Q E < -I 44 0B 101 -5,-1.9 -6,-2.5 1,-0.0 -5,-1.7 -0.758 31.3-134.6 -90.2 127.6 9.7 -15.5 15.8 50 53 A P E -I 42 0B 70 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.336 20.4-104.7 -76.5 158.0 11.4 -15.5 19.2 51 54 A V + 0 0 6 -10,-2.3 2,-0.3 -26,-0.1 -12,-0.1 -0.686 49.5 174.1 -72.7 132.4 14.8 -14.0 20.0 52 55 A T > - 0 0 43 -2,-0.4 3,-1.4 143,-0.1 172,-0.3 -0.784 50.9 -92.3-128.7 178.8 17.2 -16.9 20.4 53 56 A Q T 3 S+ 0 0 67 -2,-0.3 172,-1.0 1,-0.2 171,-0.1 0.585 127.1 53.7 -68.2 -10.3 21.0 -17.2 20.9 54 57 A Q T 3 S+ 0 0 95 169,-0.1 -1,-0.2 170,-0.1 2,-0.1 0.400 80.0 118.9-100.0 -3.7 21.3 -17.3 17.0 55 58 A T < - 0 0 3 -3,-1.4 169,-0.4 141,-0.1 2,-0.4 -0.449 60.1-134.4 -66.4 135.4 19.3 -14.1 16.4 56 59 A L B -j 196 0C 2 139,-3.2 141,-2.2 136,-0.2 2,-0.4 -0.801 22.4-171.7 -91.2 132.0 21.2 -11.4 14.5 57 60 A F E -K 222 0D 1 165,-2.7 165,-2.1 -2,-0.4 2,-0.4 -0.939 30.3-110.3-117.9 147.7 21.0 -7.8 15.8 58 61 A E E -K 221 0D 4 -2,-0.4 163,-0.2 163,-0.2 278,-0.2 -0.626 24.4-160.7 -71.6 124.4 22.3 -4.6 14.3 59 62 A L > - 0 0 0 161,-2.7 3,-1.9 -2,-0.4 261,-0.2 0.636 15.5-170.9 -80.0 -17.3 25.1 -3.4 16.4 60 63 A G G > S- 0 0 0 158,-0.5 3,-2.4 160,-0.5 160,-0.5 -0.328 72.4 -2.7 54.5-137.0 25.1 0.2 15.2 61 64 A S G > S+ 0 0 13 253,-0.4 3,-1.9 1,-0.3 4,-0.3 0.588 117.2 81.5 -69.0 -9.9 28.1 2.0 16.5 62 65 A V G X> S+ 0 0 0 -3,-1.9 3,-1.9 1,-0.3 4,-0.7 0.803 78.7 75.5 -58.0 -25.9 29.3 -1.0 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.4 4,-1.9 1,-0.3 3,-0.7 0.812 79.2 71.4 -49.8 -31.0 30.7 -1.9 15.0 64 67 A R H <> S+ 0 0 0 -3,-1.9 4,-2.8 153,-0.4 -1,-0.3 0.730 86.0 63.3 -64.5 -22.4 33.4 0.7 15.7 65 68 A T H <> S+ 0 0 0 -3,-1.9 4,-2.0 202,-0.3 -1,-0.3 0.890 106.0 45.4 -65.6 -39.3 35.0 -1.6 18.2 66 69 A F H S+ 0 0 2 -4,-1.9 5,-2.3 2,-0.2 6,-1.0 0.870 109.7 50.4 -66.6 -38.5 46.9 -3.1 10.5 75 78 A I H ><5S+ 0 0 11 -4,-2.1 3,-2.1 4,-0.2 -2,-0.2 0.958 110.1 49.4 -59.3 -53.2 49.2 -1.0 12.7 76 79 A A H 3<5S+ 0 0 17 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.825 108.1 54.1 -57.0 -35.2 50.7 -4.1 14.2 77 80 A R T 3<5S- 0 0 106 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.503 114.8-119.9 -72.7 -5.2 51.3 -5.6 10.7 78 81 A G T < 5S+ 0 0 60 -3,-2.1 -3,-0.2 2,-0.2 -2,-0.1 0.652 81.8 120.4 67.3 20.0 53.2 -2.3 9.8 79 82 A E S - 0 0 63 -2,-0.3 3,-1.4 4,-0.1 22,-0.4 -0.995 18.1-138.0-129.7 141.1 50.8 4.1 11.5 82 85 A L T 3 S+ 0 0 9 -2,-0.3 22,-2.4 1,-0.3 23,-0.3 0.741 105.5 60.2 -66.2 -21.8 48.5 6.4 13.5 83 86 A S T 3 S+ 0 0 26 575,-0.3 -1,-0.3 20,-0.2 574,-0.1 0.530 84.8 105.3 -83.1 -8.8 51.0 9.2 13.3 84 87 A D S < S- 0 0 15 -3,-1.4 19,-1.9 1,-0.1 20,-0.3 -0.481 79.8-105.1 -73.5 145.5 50.8 9.2 9.5 85 88 A P B >> -M 102 0E 55 0, 0.0 3,-1.2 0, 0.0 4,-0.5 -0.337 23.0-123.5 -60.8 147.5 49.0 12.0 7.6 86 89 A T H >> S+ 0 0 0 15,-3.0 3,-1.5 12,-0.3 4,-0.8 0.877 110.9 64.7 -55.9 -37.1 45.6 11.0 6.2 87 90 A T H 34 S+ 0 0 39 14,-0.4 -1,-0.2 11,-0.3 6,-0.1 0.709 85.5 71.0 -66.5 -22.3 47.0 12.1 2.8 88 91 A K H <4 S+ 0 0 115 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.865 111.3 31.2 -58.5 -32.8 49.6 9.3 2.8 89 92 A Y H << S+ 0 0 21 -3,-1.5 -2,-0.2 -4,-0.5 -1,-0.2 0.498 130.7 37.3-107.1 -7.5 46.8 6.8 2.2 90 93 A W >< + 0 0 31 -4,-0.8 3,-2.2 3,-0.1 -1,-0.2 -0.601 64.5 173.2-140.1 76.0 44.5 9.2 0.2 91 94 A P T 3 S+ 0 0 78 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.757 75.3 68.4 -59.0 -27.6 46.8 11.3 -2.0 92 95 A E T 3 S+ 0 0 106 1,-0.2 2,-2.0 2,-0.1 3,-0.2 0.642 75.4 91.2 -69.1 -14.6 43.8 12.9 -3.8 93 96 A L < + 0 0 2 -3,-2.2 -1,-0.2 1,-0.2 -3,-0.1 -0.548 48.5 147.2 -75.4 78.0 43.0 14.6 -0.5 94 97 A T + 0 0 106 -2,-2.0 -1,-0.2 3,-0.0 5,-0.1 0.484 20.4 122.1 -96.2 -2.6 45.0 17.7 -1.5 95 98 A A > - 0 0 20 -3,-0.2 3,-1.8 1,-0.1 4,-0.2 -0.383 68.8-125.3 -67.3 140.8 42.9 20.4 0.2 96 99 A K G > S+ 0 0 174 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.657 102.1 71.7 -67.1 -19.2 45.1 22.3 2.7 97 100 A Q G 3 S+ 0 0 32 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.738 90.1 65.5 -67.2 -17.8 42.9 21.7 5.8 98 101 A W G X S+ 0 0 0 -3,-1.8 3,-2.1 2,-0.1 -12,-0.3 0.620 72.5 109.7 -80.0 -14.3 44.1 18.1 5.7 99 102 A N T < S+ 0 0 119 -3,-1.4 3,-0.1 1,-0.3 -5,-0.0 -0.490 89.0 15.3 -63.6 120.4 47.7 19.1 6.4 100 103 A G T 3 S+ 0 0 50 -2,-0.3 2,-0.6 1,-0.3 -1,-0.3 0.370 92.6 123.6 94.6 -3.3 48.3 17.9 10.0 101 104 A I < - 0 0 1 -3,-2.1 -15,-3.0 40,-0.0 -14,-0.4 -0.839 43.0-170.7 -92.2 117.1 45.3 15.5 10.2 102 105 A T B > -M 85 0E 21 -2,-0.6 4,-1.6 -17,-0.3 3,-0.2 -0.508 40.0-103.6-105.2 167.3 46.6 12.0 11.0 103 106 A L H > S+ 0 0 0 -19,-1.9 4,-2.4 -22,-0.4 5,-0.2 0.850 121.9 61.4 -60.4 -34.2 44.9 8.6 11.1 104 107 A L H > S+ 0 0 9 -22,-2.4 4,-1.5 -20,-0.3 6,-0.2 0.927 101.8 51.5 -54.0 -48.0 44.9 9.0 14.9 105 108 A H H 4>S+ 0 0 22 -23,-0.3 5,-2.4 -3,-0.2 6,-0.7 0.904 111.4 47.6 -56.5 -43.4 42.6 12.1 14.6 106 109 A L H ><5S+ 0 0 0 -4,-1.6 3,-0.9 1,-0.2 -1,-0.2 0.926 111.7 49.2 -63.0 -45.6 40.2 10.2 12.3 107 110 A A H 3<5S+ 0 0 0 -4,-2.4 160,-0.6 1,-0.2 -1,-0.2 0.760 118.5 38.8 -67.4 -25.7 40.0 7.1 14.6 108 111 A T T 3<5S- 0 0 0 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.209 108.5-112.6-117.0 13.4 39.4 9.2 17.8 109 112 A Y T < 5S+ 0 0 3 -3,-0.9 37,-1.9 -4,-0.4 3,-0.2 0.752 84.7 116.0 65.5 26.7 37.0 12.0 16.4 110 113 A T < + 0 0 0 -5,-2.4 32,-2.9 -6,-0.2 33,-0.5 0.166 27.9 111.9-114.1 21.7 39.6 14.7 16.9 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.1 30,-0.2 -5,-0.1 0.649 102.0 -81.6 -72.8 -15.8 40.3 15.8 13.3 112 115 A G S S- 0 0 0 32,-0.4 26,-1.6 -3,-0.2 27,-1.4 0.629 90.5 -36.8 119.5 31.8 38.6 19.2 13.9 113 116 A G - 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