==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-APR-02 1LL5 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR B.M.BEADLE,B.K.SHOICHET . 709 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27974.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 503 70.9 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 . 137 19.3 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 . 34 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 187 26.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 3.0 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 2 0 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 . 3 7 8 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 91 0, 0.0 5,-0.1 0, 0.0 35,-0.0 0.000 360.0 360.0 360.0 82.4 23.4 -20.3 34.9 2 5 A P > - 0 0 55 0, 0.0 4,-2.3 0, 0.0 3,-0.5 -0.136 360.0-118.9 -46.4 141.7 24.2 -19.8 38.6 3 6 A Q H > S+ 0 0 149 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.867 111.9 59.5 -57.6 -36.4 21.1 -18.6 40.4 4 7 A Q H > S+ 0 0 105 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.908 108.2 43.6 -58.7 -44.4 22.8 -15.3 41.4 5 8 A I H > S+ 0 0 0 -3,-0.5 4,-2.6 2,-0.2 5,-0.3 0.940 113.8 51.5 -68.0 -43.6 23.4 -14.4 37.7 6 9 A N H X S+ 0 0 56 -4,-2.3 4,-3.0 1,-0.2 5,-0.3 0.953 112.7 47.4 -55.2 -50.1 19.9 -15.5 36.7 7 10 A D H X S+ 0 0 39 -4,-3.3 4,-2.7 2,-0.2 5,-0.3 0.958 113.8 42.2 -59.1 -57.5 18.4 -13.3 39.5 8 11 A I H X S+ 0 0 31 -4,-2.5 4,-1.3 2,-0.2 5,-0.2 0.920 117.8 49.5 -58.9 -42.5 20.3 -10.1 38.9 9 12 A V H >X S+ 0 0 0 -4,-2.6 4,-2.7 -5,-0.3 3,-0.8 0.981 115.5 39.9 -61.7 -56.0 19.9 -10.4 35.2 10 13 A H H 3X S+ 0 0 61 -4,-3.0 4,-2.1 -5,-0.3 -2,-0.2 0.886 113.7 53.6 -61.3 -39.7 16.1 -11.1 35.2 11 14 A R H 3< S+ 0 0 178 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.737 117.5 38.3 -65.3 -24.9 15.3 -8.6 38.0 12 15 A T H S+ 0 0 49 0, 0.0 4,-3.1 0, 0.0 5,-0.2 0.838 113.6 55.2 -66.8 -34.1 11.5 -4.0 34.2 16 19 A L H X S+ 0 0 6 -4,-1.1 4,-2.9 2,-0.2 5,-0.2 0.957 108.4 46.7 -62.2 -52.0 13.7 -2.5 31.5 17 20 A I H X>S+ 0 0 30 -4,-2.7 5,-1.4 2,-0.2 4,-0.8 0.888 115.4 48.0 -57.5 -40.8 11.8 -4.4 28.7 18 21 A E H <5S+ 0 0 140 -4,-1.9 3,-0.5 -5,-0.2 -2,-0.2 0.958 115.1 42.3 -68.0 -51.8 8.5 -3.3 30.3 19 22 A Q H <5S+ 0 0 138 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.874 122.2 39.5 -62.5 -41.8 9.4 0.4 30.7 20 23 A Q H <5S- 0 0 43 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.506 101.2-130.4 -87.9 -6.3 11.1 0.8 27.3 21 24 A K T <5 - 0 0 169 -4,-0.8 -3,-0.2 -3,-0.5 -4,-0.1 0.909 37.9-179.3 57.4 46.1 8.5 -1.4 25.4 22 25 A I < - 0 0 9 -5,-1.4 -1,-0.2 -6,-0.2 3,-0.1 -0.670 21.7-154.0 -81.7 124.1 11.4 -3.4 23.8 23 26 A P S S+ 0 0 28 0, 0.0 19,-2.5 0, 0.0 2,-0.3 0.897 73.9 3.7 -66.2 -41.6 10.0 -6.2 21.4 24 27 A G E +A 41 0A 2 17,-0.3 308,-1.7 19,-0.1 2,-0.3 -0.998 65.2 177.1-148.0 150.0 13.0 -8.5 21.7 25 28 A M E -AB 40 331A 0 15,-2.2 15,-2.7 -2,-0.3 2,-0.4 -0.993 12.2-167.4-155.9 146.4 16.2 -8.7 23.6 26 29 A A E -AB 39 330A 0 304,-2.2 304,-2.6 -2,-0.3 2,-0.3 -0.989 12.0-174.1-131.2 139.5 19.3 -10.9 24.2 27 30 A V E -AB 38 329A 0 11,-2.9 11,-2.3 -2,-0.4 2,-0.4 -0.979 6.9-167.3-133.6 148.5 21.9 -10.5 26.9 28 31 A A E -AB 37 328A 0 300,-1.9 300,-2.0 -2,-0.3 2,-0.5 -0.991 4.0-163.9-132.6 137.9 25.1 -12.3 27.6 29 32 A V E -AB 36 327A 0 7,-2.1 7,-1.7 -2,-0.4 2,-0.7 -0.992 7.9-153.8-121.8 129.6 27.0 -12.0 30.9 30 33 A I E -AB 35 326A 0 296,-2.6 296,-2.3 -2,-0.5 2,-0.5 -0.927 20.6-178.9-103.7 117.9 30.6 -13.2 30.9 31 34 A Y E > -A 34 0A 51 3,-2.9 3,-2.3 -2,-0.7 294,-0.2 -0.984 67.7 -14.9-124.9 125.7 31.4 -14.2 34.5 32 35 A Q T 3 S- 0 0 145 291,-0.5 -1,-0.2 -2,-0.5 293,-0.2 0.900 132.2 -53.3 50.3 39.2 34.8 -15.4 35.6 33 36 A G T 3 S+ 0 0 30 291,-1.8 -1,-0.3 1,-0.2 292,-0.1 0.411 117.4 105.2 80.8 -2.1 35.4 -15.8 31.9 34 37 A K E < -A 31 0A 37 -3,-2.3 -3,-2.9 290,-0.2 2,-0.2 -0.916 63.9-123.9-115.6 142.4 32.3 -18.0 30.9 35 38 A P E -A 30 0A 39 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.573 18.5-170.7 -90.0 145.8 29.2 -16.8 29.1 36 39 A Y E -A 29 0A 52 -7,-1.7 -7,-2.1 -2,-0.2 2,-0.3 -0.997 14.6-149.7-130.8 132.0 25.6 -17.0 30.2 37 40 A Y E +A 28 0A 62 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.790 15.9 178.2-111.6 148.8 22.7 -16.2 27.8 38 41 A F E -A 27 0A 15 -11,-2.3 -11,-2.9 -2,-0.3 2,-0.3 -0.990 5.9-175.0-144.0 142.4 19.3 -14.8 28.2 39 42 A T E -A 26 0A 52 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.994 2.1-178.0-144.1 146.4 16.7 -14.0 25.6 40 43 A W E -A 25 0A 40 -15,-2.7 -15,-2.2 -2,-0.3 11,-0.1 -0.968 43.2 -20.0-139.5 151.7 13.2 -12.4 25.7 41 44 A G E S-A 24 0A 35 -2,-0.3 10,-2.2 -17,-0.2 2,-0.4 -0.025 87.7 -12.1 60.7-149.5 10.5 -11.6 23.2 42 45 A Y E -I 50 0B 110 -19,-2.5 3,-0.2 8,-0.3 290,-0.2 -0.817 18.0-176.6-112.8 136.8 10.5 -11.3 19.5 43 46 A A E S+ 0 0 7 6,-2.1 155,-3.0 -2,-0.4 2,-0.3 0.706 100.8 18.6 -84.5 -31.2 13.0 -11.0 16.6 44 47 A D E > -I 49 0B 17 5,-1.7 5,-1.5 153,-0.2 -1,-0.3 -0.892 66.8-168.6-145.3 108.3 10.0 -10.6 14.2 45 48 A I T > 5S+ 0 0 85 -2,-0.3 3,-1.1 -3,-0.2 -1,-0.1 0.936 87.2 50.2 -65.9 -46.3 6.6 -9.6 15.7 46 49 A A T 3 5S+ 0 0 89 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.855 117.7 37.6 -60.8 -42.7 4.6 -10.3 12.5 47 50 A K T 3 5S- 0 0 149 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.221 106.6-124.8 -93.7 10.3 5.9 -13.8 12.0 48 51 A K T < 5 + 0 0 160 -3,-1.1 -3,-0.2 1,-0.2 -2,-0.1 0.743 51.3 162.5 51.2 30.1 6.0 -14.6 15.7 49 52 A Q E < -I 44 0B 100 -5,-1.5 -6,-2.1 1,-0.0 -5,-1.7 -0.654 30.2-137.4 -80.5 127.0 9.7 -15.5 15.5 50 53 A P E -I 42 0B 72 0, 0.0 2,-0.3 0, 0.0 -8,-0.3 -0.475 20.2-102.3 -82.1 159.1 11.4 -15.5 19.0 51 54 A V + 0 0 6 -10,-2.2 2,-0.2 -2,-0.1 -12,-0.1 -0.601 50.4 173.8 -75.0 131.5 14.7 -14.0 19.9 52 55 A T > - 0 0 45 -2,-0.3 3,-1.3 143,-0.2 172,-0.3 -0.753 51.5 -93.2-128.8-179.6 17.2 -16.9 20.2 53 56 A Q T 3 S+ 0 0 69 -2,-0.2 172,-1.0 1,-0.2 -2,-0.1 0.532 127.7 53.1 -72.5 -6.1 21.0 -17.2 20.7 54 57 A Q T 3 S+ 0 0 91 169,-0.1 -1,-0.2 170,-0.1 2,-0.2 0.364 79.9 118.3-105.0 -0.6 21.2 -17.3 16.9 55 58 A T < - 0 0 4 -3,-1.3 2,-0.4 141,-0.1 169,-0.4 -0.489 61.2-134.9 -69.8 133.1 19.2 -14.2 16.2 56 59 A L B -j 196 0C 2 139,-3.5 141,-2.6 -2,-0.2 2,-0.3 -0.775 22.2-170.1 -91.0 133.5 21.2 -11.5 14.4 57 60 A F E -K 222 0D 1 165,-2.8 165,-1.9 -2,-0.4 2,-0.5 -0.910 30.0-110.4-116.1 150.6 20.9 -7.9 15.7 58 61 A E E -K 221 0D 3 -2,-0.3 163,-0.2 163,-0.2 273,-0.2 -0.699 25.0-159.7 -77.6 124.8 22.2 -4.7 14.1 59 62 A L > - 0 0 0 161,-2.7 3,-1.9 -2,-0.5 256,-0.2 0.661 18.8-173.6 -80.5 -16.6 25.1 -3.5 16.4 60 63 A G G > + 0 0 0 160,-0.5 3,-2.3 158,-0.5 160,-0.4 -0.335 69.3 0.1 59.5-137.6 24.9 0.0 15.1 61 64 A S G > S+ 0 0 23 248,-0.4 3,-1.9 1,-0.3 -1,-0.3 0.639 118.9 78.1 -62.4 -16.7 27.8 2.1 16.6 62 65 A V G X> S+ 0 0 0 -3,-1.9 3,-2.0 1,-0.3 4,-0.6 0.767 76.8 78.6 -63.1 -18.9 29.1 -0.9 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.3 4,-1.6 1,-0.3 3,-1.1 0.809 76.5 74.6 -57.3 -27.1 30.5 -1.9 15.1 64 67 A K H <> S+ 0 0 0 -3,-1.9 4,-2.4 153,-0.5 -1,-0.3 0.761 84.1 63.6 -60.3 -24.7 33.2 0.8 15.7 65 68 A T H <> S+ 0 0 0 -3,-2.0 4,-2.0 202,-0.2 -1,-0.3 0.881 103.7 47.4 -66.4 -36.0 34.9 -1.6 18.2 66 69 A F H S+ 0 0 2 -4,-1.3 5,-2.3 2,-0.2 6,-0.8 0.867 111.9 49.0 -71.3 -35.3 47.0 -3.3 10.6 75 78 A I H ><5S+ 0 0 10 -4,-2.1 3,-2.0 1,-0.2 -2,-0.2 0.958 110.3 50.5 -64.1 -53.8 49.2 -1.2 12.9 76 79 A A H 3<5S+ 0 0 19 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.839 108.5 53.0 -52.6 -39.6 50.5 -4.4 14.5 77 80 A R T 3<5S- 0 0 104 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.558 114.6-118.4 -73.9 -11.2 51.2 -5.8 11.0 78 81 A G T < 5S+ 0 0 64 -3,-2.0 -3,-0.2 -4,-0.4 -2,-0.1 0.618 80.7 123.3 81.7 12.0 53.2 -2.6 10.2 79 82 A E S - 0 0 54 -2,-0.3 3,-1.8 4,-0.1 22,-0.3 -0.993 19.0-134.5-132.7 138.1 51.1 3.9 11.7 82 85 A L T 3 S+ 0 0 9 -2,-0.4 22,-2.1 1,-0.3 23,-0.3 0.727 108.3 60.5 -64.0 -23.5 48.7 6.0 13.7 83 86 A S T 3 S+ 0 0 25 570,-0.3 -1,-0.3 20,-0.2 569,-0.1 0.576 82.6 110.7 -80.4 -7.3 51.2 8.8 13.4 84 87 A D S < S- 0 0 10 -3,-1.8 19,-2.3 1,-0.1 20,-0.3 -0.411 77.4-109.5 -69.4 140.1 51.0 8.7 9.6 85 88 A P B > -M 102 0E 58 0, 0.0 3,-1.6 0, 0.0 4,-0.5 -0.372 23.8-121.3 -65.5 148.4 49.3 11.7 7.8 86 89 A T G >> S+ 0 0 0 15,-2.9 3,-1.4 12,-0.3 4,-1.0 0.863 111.5 64.1 -59.1 -34.1 45.9 10.9 6.3 87 90 A T G 34 S+ 0 0 45 14,-0.3 -1,-0.3 11,-0.3 6,-0.1 0.711 83.2 73.9 -66.3 -18.0 47.4 11.9 3.0 88 91 A K G <4 S+ 0 0 121 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.853 110.7 30.5 -62.5 -29.9 49.9 9.1 3.0 89 92 A Y T <4 S+ 0 0 30 -3,-1.4 -1,-0.2 -4,-0.5 -2,-0.2 0.533 129.2 38.2-104.5 -12.6 47.0 6.8 2.2 90 93 A W >< + 0 0 21 -4,-1.0 3,-2.2 3,-0.1 -1,-0.2 -0.626 61.9 172.9-138.2 76.6 44.7 9.2 0.2 91 94 A P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.786 75.9 69.9 -54.7 -31.4 47.0 11.3 -2.0 92 95 A E T 3 S+ 0 0 105 1,-0.2 2,-2.0 -3,-0.1 3,-0.3 0.675 74.8 91.5 -62.8 -15.2 44.0 12.8 -3.7 93 96 A L < + 0 0 1 -3,-2.2 -1,-0.2 1,-0.2 -3,-0.1 -0.588 47.8 146.4 -81.6 80.2 43.2 14.6 -0.4 94 97 A T + 0 0 106 -2,-2.0 -1,-0.2 3,-0.0 5,-0.1 0.609 21.8 119.4 -93.6 -16.4 45.2 17.7 -1.4 95 98 A A > - 0 0 20 -3,-0.3 3,-1.9 1,-0.1 4,-0.2 -0.228 69.9-125.1 -52.7 138.5 43.1 20.4 0.4 96 99 A K G > S+ 0 0 170 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.666 101.0 74.7 -67.8 -16.5 45.3 22.2 2.9 97 100 A Q G 3 S+ 0 0 37 1,-0.2 -1,-0.3 36,-0.2 -2,-0.1 0.721 88.5 65.9 -67.9 -14.1 43.2 21.6 5.9 98 101 A W G X S+ 0 0 0 -3,-1.9 3,-2.2 2,-0.1 2,-0.5 0.656 70.3 109.3 -83.7 -9.1 44.5 18.0 5.8 99 102 A N T < S+ 0 0 98 -3,-1.5 3,-0.1 1,-0.3 -5,-0.0 -0.502 90.9 15.0 -66.2 113.9 48.1 19.0 6.6 100 103 A G T 3 S+ 0 0 48 -2,-0.5 2,-0.7 1,-0.3 -1,-0.3 0.402 92.3 121.6 102.8 -6.4 48.6 17.7 10.1 101 104 A I < - 0 0 2 -3,-2.2 -15,-2.9 40,-0.1 -14,-0.3 -0.853 44.1-170.8 -95.3 116.0 45.6 15.4 10.3 102 105 A T B >> -M 85 0E 23 -2,-0.7 4,-1.7 -17,-0.3 3,-0.6 -0.517 40.5-102.1-102.7 168.7 46.8 11.9 11.1 103 106 A L H 3> S+ 0 0 0 -19,-2.3 4,-2.6 -22,-0.3 5,-0.2 0.824 122.2 61.1 -57.7 -32.0 45.2 8.5 11.2 104 107 A L H 3> S+ 0 0 9 -22,-2.1 4,-1.7 -20,-0.3 -1,-0.2 0.920 103.0 49.7 -61.0 -42.0 45.1 8.8 15.0 105 108 A H H <4>S+ 0 0 24 -3,-0.6 5,-2.0 -23,-0.3 6,-0.7 0.905 112.7 47.1 -63.1 -40.7 42.9 12.0 14.7 106 109 A L H ><5S+ 0 0 0 -4,-1.7 3,-1.1 1,-0.2 -2,-0.2 0.946 112.0 49.4 -67.0 -46.2 40.5 10.1 12.4 107 110 A A H 3<5S+ 0 0 1 -4,-2.6 160,-0.5 1,-0.2 -1,-0.2 0.799 118.4 39.2 -62.4 -30.8 40.3 7.0 14.6 108 111 A T T 3<5S- 0 0 0 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.182 108.9-112.6-108.8 15.1 39.6 9.1 17.7 109 112 A Y T < 5S+ 0 0 3 -3,-1.1 37,-2.2 -4,-0.3 4,-0.2 0.745 85.5 114.5 63.9 22.4 37.3 11.8 16.5 110 113 A T < + 0 0 0 -5,-2.0 32,-3.0 -6,-0.2 33,-0.4 0.094 28.8 112.0-111.4 23.0 39.9 14.6 17.0 111 114 A A S S- 0 0 1 -6,-0.7 -1,-0.1 30,-0.2 -5,-0.1 0.688 101.1 -84.8 -68.9 -17.6 40.5 15.7 13.4 112 115 A G S S- 0 0 0 32,-0.4 26,-1.8 -3,-0.2 27,-1.5 0.681 89.9 -31.5 119.1 31.1 38.9 19.0 14.1 113 116 A G + 0 0 16 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.761 67.0 174.8 106.4 22.8 35.2 18.6 13.7 114 117 A L - 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