==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-APR-02 1LL9 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR I.TREHAN,F.MORANDI,L.C.BLASZCZAK,B.K.SHOICHET . 716 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28048.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 517 72.2 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 . 138 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 . 38 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 92 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 194 27.1 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 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 6 9 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 . 4 3 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 85 0, 0.0 35,-0.0 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 152.4 23.4 -20.5 35.0 2 5 A P >> - 0 0 53 0, 0.0 4,-2.3 0, 0.0 3,-0.6 -0.236 360.0-121.8 -53.0 138.6 24.1 -19.6 38.6 3 6 A Q H 3> S+ 0 0 148 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.811 110.4 59.6 -55.6 -31.3 20.9 -18.5 40.4 4 7 A Q H 3> S+ 0 0 110 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.931 108.7 42.7 -64.4 -44.3 22.6 -15.2 41.3 5 8 A I H <> S+ 0 0 1 -3,-0.6 4,-2.7 2,-0.2 5,-0.3 0.948 113.9 52.0 -65.6 -47.9 23.2 -14.3 37.7 6 9 A N H X S+ 0 0 61 -4,-2.3 4,-2.5 1,-0.2 5,-0.3 0.939 112.9 45.3 -52.7 -51.9 19.7 -15.5 36.7 7 10 A D H X S+ 0 0 37 -4,-2.7 4,-3.0 2,-0.2 5,-0.3 0.946 114.5 44.8 -59.9 -54.1 18.1 -13.3 39.4 8 11 A I H X S+ 0 0 31 -4,-2.3 4,-1.1 -5,-0.2 5,-0.2 0.917 116.1 47.7 -60.0 -44.1 20.0 -10.1 38.8 9 12 A V H >X S+ 0 0 0 -4,-2.7 4,-3.4 -5,-0.2 3,-0.8 0.985 117.2 40.5 -60.8 -58.1 19.6 -10.3 35.0 10 13 A H H 3X S+ 0 0 59 -4,-2.5 4,-2.0 -5,-0.3 -2,-0.2 0.901 114.2 51.9 -59.0 -43.9 15.9 -11.1 35.0 11 14 A R H 3< S+ 0 0 175 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 0.723 119.2 38.3 -67.5 -18.6 15.1 -8.6 37.8 12 15 A T H S+ 0 0 47 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.879 112.1 54.8 -65.4 -37.7 11.4 -4.1 34.1 16 19 A L H X S+ 0 0 7 -4,-1.2 4,-2.8 1,-0.2 5,-0.3 0.946 106.5 50.3 -59.7 -50.0 13.6 -2.5 31.4 17 20 A I H X>S+ 0 0 32 -4,-2.8 5,-1.6 1,-0.2 4,-0.8 0.879 113.8 45.7 -57.0 -40.7 11.7 -4.3 28.6 18 21 A E H <5S+ 0 0 156 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.924 114.8 45.6 -70.6 -45.1 8.3 -3.2 30.0 19 22 A Q H <5S+ 0 0 138 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.888 122.6 35.3 -66.1 -40.3 9.3 0.5 30.6 20 23 A Q H <5S- 0 0 47 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.528 102.9-129.8 -92.1 -6.2 10.9 0.9 27.2 21 24 A K T <5 - 0 0 171 -4,-0.8 -3,-0.2 -5,-0.3 -4,-0.1 0.952 36.4-175.8 56.0 53.0 8.5 -1.3 25.4 22 25 A I < - 0 0 10 -5,-1.6 -1,-0.2 -6,-0.2 3,-0.1 -0.703 21.0-152.4 -84.3 125.6 11.2 -3.3 23.8 23 26 A P S S- 0 0 29 0, 0.0 19,-2.5 0, 0.0 2,-0.3 0.912 75.1 -0.7 -63.2 -45.3 9.9 -6.0 21.3 24 27 A G E +A 41 0A 2 17,-0.3 314,-1.6 19,-0.1 2,-0.3 -0.997 65.0 179.4-148.7 151.3 12.8 -8.3 21.7 25 28 A M E -AB 40 337A 0 15,-2.5 15,-2.6 -2,-0.3 2,-0.4 -0.996 11.7-163.5-156.7 146.3 16.1 -8.5 23.5 26 29 A A E -AB 39 336A 0 310,-2.5 310,-2.7 -2,-0.3 2,-0.4 -0.993 12.2-172.0-130.7 137.6 19.1 -10.8 24.1 27 30 A V E -AB 38 335A 0 11,-3.0 11,-2.4 -2,-0.4 2,-0.4 -0.986 7.0-171.0-132.8 141.4 21.6 -10.5 26.9 28 31 A A E -AB 37 334A 0 306,-1.9 306,-2.0 -2,-0.4 2,-0.5 -0.998 5.1-165.0-129.9 132.9 24.9 -12.2 27.6 29 32 A V E -AB 36 333A 0 7,-2.2 7,-1.8 -2,-0.4 2,-0.7 -0.983 9.3-151.6-118.9 128.5 26.8 -12.0 30.8 30 33 A I E -AB 35 332A 0 302,-2.7 302,-1.9 -2,-0.5 2,-0.5 -0.912 20.4-179.7-100.3 115.7 30.4 -13.1 30.9 31 34 A Y E > -AB 34 331A 55 3,-2.9 3,-2.2 -2,-0.7 300,-0.2 -0.977 68.8 -19.3-122.0 121.4 31.2 -14.2 34.5 32 35 A Q T 3 S- 0 0 140 298,-0.6 -1,-0.2 297,-0.5 299,-0.2 0.867 130.0 -51.7 51.0 38.1 34.6 -15.5 35.4 33 36 A G T 3 S+ 0 0 23 297,-1.4 -1,-0.3 1,-0.2 298,-0.1 0.094 116.9 108.4 90.9 -23.9 35.2 -16.0 31.7 34 37 A K E < -A 31 0A 138 -3,-2.2 -3,-2.9 1,-0.0 2,-0.3 -0.677 62.6-129.8 -93.1 142.1 32.1 -18.1 31.0 35 38 A P E -A 30 0A 40 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.669 17.1-169.2 -92.5 144.0 29.1 -16.8 29.0 36 39 A Y E -A 29 0A 46 -7,-1.8 -7,-2.2 -2,-0.3 2,-0.3 -0.997 13.8-149.3-131.5 125.2 25.5 -17.0 30.1 37 40 A Y E +A 28 0A 63 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.714 15.6 179.2-103.9 149.9 22.7 -16.2 27.7 38 41 A F E -A 27 0A 16 -11,-2.4 -11,-3.0 -2,-0.3 2,-0.3 -0.998 4.8-173.6-144.0 139.2 19.2 -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 -0.988 3.2 179.2-138.5 148.6 16.5 -13.9 25.6 40 43 A W E -A 25 0A 41 -15,-2.6 -15,-2.5 -2,-0.3 -2,-0.0 -0.991 43.3 -17.1-144.9 151.2 13.1 -12.2 25.6 41 44 A G E S-A 24 0A 37 -2,-0.3 10,-2.2 -17,-0.2 2,-0.4 -0.068 87.7 -18.9 63.3-151.6 10.3 -11.3 23.1 42 45 A Y E -I 50 0B 110 -19,-2.5 3,-0.2 8,-0.3 296,-0.2 -0.823 18.8-172.8-113.1 138.8 10.3 -11.1 19.4 43 46 A A E S+ 0 0 7 6,-2.6 155,-2.8 -2,-0.4 2,-0.4 0.781 101.0 19.5 -83.8 -34.3 12.8 -10.8 16.6 44 47 A D E > -I 49 0B 18 5,-1.8 5,-1.7 153,-0.2 4,-0.4 -0.911 66.4-169.6-141.1 108.3 9.8 -10.4 14.2 45 48 A I T > 5S+ 0 0 86 -2,-0.4 3,-1.0 -3,-0.2 -1,-0.1 0.929 87.7 50.8 -63.7 -48.5 6.5 -9.4 15.6 46 49 A A T 3 5S+ 0 0 89 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.900 119.1 35.7 -57.7 -46.3 4.5 -10.0 12.5 47 50 A K T 3 5S- 0 0 146 2,-0.1 -1,-0.2 0, 0.0 -2,-0.2 0.320 105.8-125.8 -92.3 7.7 5.8 -13.6 11.9 48 51 A K T < 5 + 0 0 154 -3,-1.0 -3,-0.2 -4,-0.4 -2,-0.1 0.799 49.4 163.5 53.9 33.7 6.0 -14.3 15.7 49 52 A Q E < -I 44 0B 97 -5,-1.7 -6,-2.6 1,-0.0 -5,-1.8 -0.737 30.2-137.6 -85.6 123.6 9.6 -15.3 15.5 50 53 A P E -I 42 0B 73 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.348 21.1-101.6 -77.2 159.2 11.2 -15.3 19.0 51 54 A V + 0 0 7 -10,-2.2 2,-0.2 -26,-0.1 -12,-0.1 -0.671 50.8 173.8 -79.0 133.4 14.5 -13.9 19.8 52 55 A T > - 0 0 45 -2,-0.4 3,-1.3 143,-0.1 172,-0.3 -0.749 51.1 -92.8-130.2 179.9 17.0 -16.8 20.2 53 56 A Q T 3 S+ 0 0 66 1,-0.3 172,-0.9 -2,-0.2 171,-0.1 0.587 127.3 53.6 -71.2 -7.6 20.8 -17.1 20.7 54 57 A Q T 3 S+ 0 0 88 169,-0.1 -1,-0.3 170,-0.1 2,-0.1 0.420 79.9 119.0-105.2 -2.7 21.0 -17.2 16.9 55 58 A T < - 0 0 4 -3,-1.3 169,-0.5 141,-0.1 2,-0.4 -0.441 59.3-136.7 -67.8 134.9 19.1 -14.0 16.2 56 59 A L B -j 196 0C 2 139,-3.2 141,-2.1 136,-0.2 2,-0.3 -0.805 21.7-171.6 -95.1 133.6 21.1 -11.4 14.4 57 60 A F E -K 222 0D 1 165,-2.6 165,-2.1 -2,-0.4 2,-0.4 -0.915 31.0-108.9-121.7 150.3 20.8 -7.8 15.6 58 61 A E E -K 221 0D 5 -2,-0.3 163,-0.2 163,-0.2 279,-0.2 -0.673 25.7-159.6 -77.1 127.1 22.1 -4.6 14.1 59 62 A L > - 0 0 0 161,-2.7 3,-1.9 -2,-0.4 262,-0.2 0.653 16.8-172.1 -83.6 -16.1 25.0 -3.5 16.3 60 63 A G G > S- 0 0 0 158,-0.5 3,-2.3 160,-0.5 160,-0.4 -0.330 70.5 -1.7 58.2-138.6 25.0 0.1 15.1 61 64 A S G > S+ 0 0 15 254,-0.4 3,-1.8 1,-0.3 4,-0.3 0.592 117.0 80.6 -61.7 -11.3 28.0 2.0 16.5 62 65 A V G X> S+ 0 0 0 -3,-1.9 3,-1.5 1,-0.3 4,-0.6 0.750 78.9 75.8 -66.0 -16.0 29.2 -1.0 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.3 4,-2.0 1,-0.3 3,-1.0 0.828 78.4 72.0 -61.3 -29.4 30.6 -1.8 15.0 64 67 A K H <> S+ 0 0 0 -3,-1.8 4,-2.6 153,-0.5 -1,-0.3 0.794 87.0 62.3 -58.5 -27.6 33.2 0.8 15.6 65 68 A T H <> S+ 0 0 0 -3,-1.5 4,-1.9 -4,-0.3 -1,-0.3 0.879 105.2 46.4 -66.4 -35.4 34.9 -1.5 18.2 66 69 A F H S+ 0 0 4 -4,-1.9 5,-2.2 2,-0.2 6,-0.9 0.874 109.4 49.7 -64.2 -37.5 46.8 -3.3 10.6 75 78 A I H ><5S+ 0 0 11 -4,-2.0 3,-1.4 1,-0.2 -2,-0.2 0.939 110.0 50.0 -65.1 -47.1 49.2 -1.2 12.9 76 79 A A H 3<5S+ 0 0 20 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.821 107.9 54.0 -60.8 -32.2 50.5 -4.4 14.4 77 80 A R T 3<5S- 0 0 110 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.602 114.2-121.7 -77.4 -11.5 51.1 -5.8 10.9 78 81 A G T < 5S+ 0 0 62 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.644 79.6 121.6 79.8 14.9 53.1 -2.6 10.1 79 82 A E S - 0 0 63 -2,-0.3 3,-1.7 4,-0.1 22,-0.3 -0.993 18.7-135.9-133.3 138.7 50.9 3.9 11.6 82 85 A L T 3 S+ 0 0 8 -2,-0.4 22,-2.0 1,-0.3 23,-0.3 0.726 107.5 60.0 -66.2 -20.2 48.5 6.1 13.7 83 86 A S T 3 S+ 0 0 27 576,-0.3 -1,-0.3 20,-0.2 575,-0.2 0.504 83.0 109.6 -84.8 -4.0 51.1 8.9 13.4 84 87 A D S < S- 0 0 11 -3,-1.7 19,-2.0 1,-0.1 20,-0.2 -0.470 77.2-110.0 -74.5 140.1 50.8 8.8 9.6 85 88 A P B > -M 102 0E 54 0, 0.0 3,-1.5 0, 0.0 4,-0.5 -0.373 23.2-120.8 -67.3 149.1 49.1 11.8 7.8 86 89 A T G >> S+ 0 0 0 15,-2.8 3,-1.4 12,-0.3 4,-0.8 0.868 111.4 63.2 -57.3 -35.8 45.8 11.0 6.3 87 90 A T G 34 S+ 0 0 42 14,-0.3 -1,-0.3 11,-0.3 6,-0.1 0.684 84.8 73.7 -65.3 -18.8 47.2 12.0 2.9 88 91 A K G <4 S+ 0 0 110 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.840 110.3 30.4 -64.2 -29.5 49.8 9.2 2.9 89 92 A Y T <4 S+ 0 0 27 -3,-1.4 -1,-0.2 -4,-0.5 -2,-0.2 0.495 130.2 38.1-106.2 -7.9 46.9 6.8 2.2 90 93 A W >< + 0 0 23 -4,-0.8 3,-2.3 3,-0.1 -1,-0.2 -0.608 62.3 174.6-142.5 75.2 44.7 9.2 0.2 91 94 A P T 3 S+ 0 0 81 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.756 75.8 70.9 -53.4 -27.3 47.0 11.4 -2.0 92 95 A E T 3 S+ 0 0 99 1,-0.2 2,-2.1 -3,-0.1 3,-0.2 0.690 73.7 89.9 -66.1 -18.8 43.9 12.9 -3.6 93 96 A L < + 0 0 2 -3,-2.3 -1,-0.2 1,-0.2 -3,-0.1 -0.575 47.9 147.8 -79.4 82.0 43.2 14.7 -0.3 94 97 A T + 0 0 103 -2,-2.1 -1,-0.2 3,-0.0 5,-0.1 0.550 20.8 124.5 -95.2 -9.4 45.2 17.7 -1.3 95 98 A A > - 0 0 16 -3,-0.2 3,-2.0 1,-0.1 4,-0.2 -0.278 67.3-126.5 -55.4 132.3 43.1 20.3 0.5 96 99 A K G > S+ 0 0 161 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.710 101.9 71.0 -54.3 -27.9 45.3 22.4 2.8 97 100 A Q G 3 S+ 0 0 31 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.729 89.3 64.5 -65.6 -19.1 43.1 21.7 5.9 98 101 A W G X S+ 0 0 1 -3,-2.0 3,-2.2 2,-0.1 2,-0.4 0.602 71.2 108.8 -80.9 -10.7 44.3 18.1 5.9 99 102 A N T < S+ 0 0 110 -3,-1.5 3,-0.1 1,-0.3 -5,-0.0 -0.535 88.8 20.2 -66.9 120.2 47.9 19.0 6.6 100 103 A G T 3 S+ 0 0 48 -2,-0.4 2,-0.7 1,-0.3 -1,-0.3 0.299 92.9 119.8 103.4 -10.7 48.4 17.8 10.2 101 104 A I < - 0 0 1 -3,-2.2 -15,-2.8 3,-0.0 -14,-0.3 -0.820 43.9-172.5 -93.7 114.8 45.5 15.4 10.4 102 105 A T B > -M 85 0E 21 -2,-0.7 4,-1.7 -17,-0.3 3,-0.1 -0.449 41.4-102.0-100.6 172.8 46.7 11.9 11.1 103 106 A L H > S+ 0 0 0 -19,-2.0 4,-2.7 -22,-0.3 5,-0.2 0.830 122.3 60.9 -62.6 -30.3 45.0 8.5 11.2 104 107 A L H > S+ 0 0 7 -22,-2.0 4,-1.8 -20,-0.2 6,-0.2 0.935 102.7 49.8 -61.0 -45.9 45.0 8.9 15.0 105 108 A H H 4>S+ 0 0 22 -23,-0.3 5,-2.2 1,-0.2 6,-0.7 0.892 112.5 47.5 -59.7 -41.5 42.8 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 0.944 111.9 48.9 -65.0 -49.0 40.4 10.2 12.4 107 110 A A H 3<5S+ 0 0 0 -4,-2.7 160,-0.5 1,-0.2 -1,-0.2 0.773 118.0 40.5 -62.1 -28.6 40.1 7.1 14.6 108 111 A T T 3<5S- 0 0 0 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.242 109.0-112.6-109.2 13.1 39.5 9.2 17.7 109 112 A Y T < 5S+ 0 0 4 -3,-1.1 37,-2.1 -4,-0.4 4,-0.2 0.747 85.4 114.4 65.3 25.9 37.1 11.9 16.5 110 113 A T < + 0 0 1 -5,-2.2 32,-3.2 -6,-0.2 33,-0.4 0.083 28.5 111.3-115.7 25.2 39.7 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 0.689 101.6 -80.3 -71.3 -19.3 40.4 15.7 13.4 112 115 A G S S- 0 0 0 32,-0.4 26,-2.2 -3,-0.2 27,-1.3 0.624 90.3 -36.5 126.2 26.8 38.8 19.1 14.0 113 116 A G + 0 0 16 31,-0.3 23,-0.1 -4,-0.2 3,-0.1 0.816 67.1 178.9 100.9 33.6 35.0 18.7 13.7 114 117 A L - 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