==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-JUN-06 2HDQ . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI K12; . AUTHOR K.BABAOGLU,B.K.SHOICHET . 716 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28388.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 516 72.1 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 . 136 19.0 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 . 43 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 26.7 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 5 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 . 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 8 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 . 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 98 0, 0.0 2,-0.2 0, 0.0 35,-0.0 0.000 360.0 360.0 360.0 165.3 22.8 -20.1 35.4 2 5 A P > - 0 0 50 0, 0.0 4,-2.6 0, 0.0 3,-0.4 -0.533 360.0-128.2 -63.1 135.2 23.8 -18.9 38.9 3 6 A Q H > S+ 0 0 146 1,-0.2 4,-3.6 -2,-0.2 5,-0.2 0.861 107.4 58.9 -57.1 -37.5 20.7 -17.5 40.6 4 7 A Q H > S+ 0 0 119 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.934 109.9 42.8 -57.6 -47.0 22.5 -14.2 41.4 5 8 A I H > S+ 0 0 2 -3,-0.4 4,-1.9 2,-0.2 5,-0.3 0.924 115.6 49.8 -65.4 -45.6 23.1 -13.6 37.7 6 9 A N H X S+ 0 0 62 -4,-2.6 4,-2.3 1,-0.2 5,-0.3 0.969 114.3 45.3 -53.2 -55.9 19.6 -14.8 36.8 7 10 A D H X S+ 0 0 37 -4,-3.6 4,-2.0 1,-0.2 -2,-0.2 0.877 113.6 44.8 -60.4 -50.2 18.0 -12.5 39.4 8 11 A I H X S+ 0 0 35 -4,-2.4 4,-1.2 -5,-0.2 -1,-0.2 0.896 114.7 49.9 -65.3 -39.1 19.9 -9.2 38.8 9 12 A V H >X S+ 0 0 0 -4,-1.9 4,-3.2 -5,-0.3 3,-0.7 0.976 114.0 42.4 -62.1 -57.7 19.5 -9.5 35.0 10 13 A H H 3X S+ 0 0 62 -4,-2.3 4,-1.6 -5,-0.3 -1,-0.2 0.874 114.6 52.5 -59.7 -34.6 15.8 -10.1 35.0 11 14 A R H 3< S+ 0 0 167 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.755 117.3 37.4 -75.5 -19.1 15.2 -7.5 37.7 12 15 A T H S+ 0 0 48 0, 0.0 4,-3.1 0, 0.0 5,-0.3 0.869 113.3 56.8 -60.1 -36.9 11.6 -2.9 33.9 16 19 A L H X S+ 0 0 12 -4,-1.0 4,-2.4 1,-0.2 -2,-0.2 0.937 107.3 46.9 -59.1 -48.7 13.9 -1.5 31.2 17 20 A I H X>S+ 0 0 31 -4,-2.9 5,-1.7 2,-0.2 4,-1.0 0.880 114.8 47.8 -60.3 -43.3 11.9 -3.2 28.4 18 21 A E H ><5S+ 0 0 127 -4,-1.9 3,-0.6 -5,-0.2 -2,-0.2 0.971 114.4 43.8 -62.7 -57.2 8.6 -2.0 29.9 19 22 A Q H 3<5S+ 0 0 127 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.865 123.4 36.6 -57.6 -40.5 9.7 1.7 30.4 20 23 A Q H 3<5S- 0 0 41 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.512 102.4-128.6 -94.3 -6.6 11.4 1.9 27.0 21 24 A K T <<5 - 0 0 174 -4,-1.0 -3,-0.2 -3,-0.6 -4,-0.1 0.941 37.9-178.6 56.9 52.5 8.9 -0.2 25.1 22 25 A I < - 0 0 8 -5,-1.7 -1,-0.2 1,-0.2 3,-0.1 -0.718 21.4-153.7 -85.0 123.2 11.6 -2.5 23.6 23 26 A P S S+ 0 0 26 0, 0.0 19,-2.5 0, 0.0 2,-0.3 0.900 74.4 0.6 -64.0 -39.5 10.1 -5.2 21.3 24 27 A G E -A 41 0A 0 17,-0.3 314,-2.0 19,-0.1 2,-0.3 -0.998 64.7-177.8-154.3 148.7 13.0 -7.6 21.8 25 28 A M E -AB 40 337A 0 15,-2.0 15,-2.4 -2,-0.3 2,-0.4 -0.996 10.9-162.8-150.9 148.2 16.2 -7.9 23.7 26 29 A A E -AB 39 336A 0 310,-2.6 310,-3.2 -2,-0.3 2,-0.4 -0.995 12.5-174.9-133.9 136.5 19.2 -10.2 24.2 27 30 A V E -AB 38 335A 0 11,-2.7 11,-2.4 -2,-0.4 2,-0.4 -0.996 7.9-168.5-133.7 138.9 21.7 -10.0 27.0 28 31 A A E -AB 37 334A 0 306,-2.1 306,-2.2 -2,-0.4 2,-0.5 -0.998 5.0-163.2-121.5 131.2 24.9 -11.9 27.8 29 32 A V E -AB 36 333A 0 7,-2.8 7,-2.1 -2,-0.4 2,-0.5 -0.975 10.1-160.4-106.2 127.1 26.7 -11.8 31.1 30 33 A I E +AB 35 332A 3 302,-2.7 302,-2.7 -2,-0.5 2,-0.4 -0.957 17.6 170.6-109.4 123.9 30.2 -13.1 30.8 31 34 A Y E > -AB 34 331A 66 3,-2.9 3,-1.1 -2,-0.5 300,-0.2 -0.969 61.8 -18.7-145.6 116.6 31.7 -14.1 34.1 32 35 A Q T 3 S- 0 0 111 298,-2.2 299,-0.1 -2,-0.4 298,-0.1 0.881 129.2 -45.9 52.6 46.2 35.0 -15.9 34.9 33 36 A G T 3 S+ 0 0 41 297,-0.5 -1,-0.3 1,-0.2 298,-0.1 0.572 120.1 104.3 79.2 11.3 35.3 -17.2 31.3 34 37 A K E < -A 31 0A 127 -3,-1.1 -3,-2.9 2,-0.0 2,-0.3 -0.983 58.2-142.7-128.6 133.7 31.6 -18.4 31.1 35 38 A P E -A 30 0A 58 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.699 8.5-166.3 -95.3 152.4 28.6 -16.8 29.2 36 39 A Y E -A 29 0A 44 -7,-2.1 -7,-2.8 -2,-0.3 2,-0.3 -0.994 13.4-156.4-137.5 127.0 25.0 -16.6 30.4 37 40 A Y E +A 28 0A 55 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.818 13.9 179.7-119.1 144.1 22.3 -15.6 28.0 38 41 A F E -A 27 0A 16 -11,-2.4 -11,-2.7 -2,-0.3 2,-0.3 -0.984 6.5-171.2-140.6 137.7 18.8 -14.1 28.4 39 42 A T E -A 26 0A 55 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.983 1.3-171.7-134.7 152.0 16.3 -13.2 25.7 40 43 A W E -A 25 0A 38 -15,-2.4 -15,-2.0 -2,-0.3 11,-0.1 -0.993 41.9 -31.2-138.3 143.1 13.0 -11.4 25.7 41 44 A G E S-A 24 0A 37 -2,-0.3 10,-2.1 -17,-0.2 2,-0.5 -0.079 88.2 -5.4 64.7-141.7 10.2 -10.8 23.3 42 45 A Y E -I 50 0B 108 -19,-2.5 3,-0.2 8,-0.3 296,-0.1 -0.861 20.2-179.2-118.6 124.4 10.2 -10.4 19.5 43 46 A A E S+ 0 0 7 6,-2.1 155,-2.1 -2,-0.5 2,-0.4 0.827 101.6 20.9 -66.0 -43.0 12.8 -10.3 16.7 44 47 A D E > -I 49 0B 22 5,-1.7 5,-1.9 153,-0.2 4,-0.3 -0.931 68.1-171.2-135.5 105.7 9.9 -9.8 14.3 45 48 A I T > 5S+ 0 0 87 -2,-0.4 3,-1.2 -3,-0.2 -1,-0.1 0.942 87.2 49.7 -63.7 -48.1 6.6 -8.5 15.8 46 49 A A T 3 5S+ 0 0 83 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.831 119.5 36.4 -62.7 -37.4 4.5 -9.1 12.6 47 50 A K T 3 5S- 0 0 151 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.289 106.4-125.8 -99.3 10.3 5.7 -12.7 12.2 48 51 A K T < 5 + 0 0 151 -3,-1.2 -3,-0.2 -4,-0.3 -2,-0.1 0.808 49.5 163.5 47.1 40.7 5.8 -13.4 15.9 49 52 A Q E < -I 44 0B 100 -5,-1.9 -6,-2.1 1,-0.0 -5,-1.7 -0.782 30.9-135.0 -87.3 124.4 9.5 -14.5 15.7 50 53 A P E -I 42 0B 68 0, 0.0 2,-0.4 0, 0.0 -8,-0.3 -0.376 19.9-103.6 -78.4 154.4 11.1 -14.6 19.2 51 54 A V + 0 0 3 -10,-2.1 2,-0.2 -11,-0.1 -26,-0.1 -0.646 50.3 174.4 -67.3 125.8 14.5 -13.3 20.0 52 55 A T > - 0 0 57 -2,-0.4 3,-1.3 143,-0.2 172,-0.3 -0.705 50.8 -92.8-121.6 179.5 16.9 -16.3 20.4 53 56 A Q T 3 S+ 0 0 73 1,-0.2 172,-1.0 -2,-0.2 171,-0.1 0.610 127.0 53.6 -69.0 -10.9 20.6 -16.6 20.9 54 57 A Q T 3 S+ 0 0 68 169,-0.1 -1,-0.2 170,-0.1 2,-0.1 0.385 79.7 120.4-100.9 1.3 20.9 -16.8 17.1 55 58 A T < - 0 0 5 -3,-1.3 169,-0.5 141,-0.1 2,-0.5 -0.428 59.9-135.0 -67.1 136.8 19.0 -13.5 16.4 56 59 A L B -j 196 0C 2 139,-2.5 141,-2.1 136,-0.2 2,-0.4 -0.835 22.2-170.8 -93.8 130.8 21.1 -11.0 14.5 57 60 A F E -K 222 0D 0 165,-2.7 165,-2.0 -2,-0.5 2,-0.5 -0.941 29.5-111.7-116.0 145.7 21.1 -7.4 15.8 58 61 A E E -K 221 0D 1 -2,-0.4 163,-0.2 163,-0.2 279,-0.2 -0.652 25.0-160.8 -70.4 124.4 22.5 -4.3 14.2 59 62 A L > - 0 0 0 161,-2.5 3,-1.8 -2,-0.5 262,-0.2 0.644 14.4-171.8 -80.7 -20.1 25.4 -3.2 16.4 60 63 A G G > S- 0 0 0 158,-0.6 3,-2.0 160,-0.5 160,-0.4 -0.356 72.5 -1.2 56.8-131.8 25.6 0.4 15.1 61 64 A S G > S+ 0 0 13 254,-0.4 3,-1.9 1,-0.3 4,-0.3 0.582 117.0 80.4 -69.2 -10.3 28.7 2.1 16.5 62 65 A V G X> S+ 0 0 1 -3,-1.8 3,-1.4 1,-0.3 4,-0.6 0.771 79.1 75.9 -62.7 -22.4 29.7 -1.0 18.5 63 66 A S H X> S+ 0 0 0 -3,-2.0 4,-1.6 1,-0.2 3,-0.7 0.787 79.2 71.7 -48.7 -32.9 31.0 -1.9 15.1 64 67 A K H <> S+ 0 0 0 -3,-1.9 4,-3.0 153,-0.4 -1,-0.2 0.731 86.7 62.2 -62.2 -26.1 33.9 0.6 15.8 65 68 A T H <> S+ 0 0 0 -3,-1.4 4,-2.1 202,-0.3 -1,-0.2 0.868 104.8 47.4 -65.3 -37.9 35.5 -1.8 18.3 66 69 A F H S+ 0 0 2 -4,-1.8 5,-2.3 2,-0.2 6,-1.1 0.789 109.4 50.5 -65.9 -30.1 47.3 -4.1 10.9 75 78 A I H ><5S+ 0 0 13 -4,-1.5 3,-2.3 4,-0.2 -2,-0.2 0.945 108.7 49.6 -68.9 -52.7 49.7 -2.2 13.2 76 79 A A H 3<5S+ 0 0 20 -4,-2.3 -2,-0.2 168,-0.3 -1,-0.2 0.808 107.5 56.3 -57.4 -30.7 51.0 -5.5 14.8 77 80 A R T 3<5S- 0 0 109 -4,-1.9 -1,-0.3 167,-0.1 -2,-0.2 0.446 115.3-118.1 -79.2 -1.4 51.5 -6.9 11.2 78 81 A G T < 5S+ 0 0 60 -3,-2.3 -3,-0.2 2,-0.2 -2,-0.1 0.631 82.9 118.1 74.9 15.3 53.8 -3.9 10.4 79 82 A E S - 0 0 63 -2,-0.3 3,-1.6 4,-0.1 22,-0.3 -0.995 17.8-138.1-129.2 140.0 51.6 3.0 11.8 82 85 A L T 3 S+ 0 0 10 -2,-0.4 22,-2.2 1,-0.3 21,-0.3 0.758 106.6 59.6 -66.8 -24.7 49.3 5.3 13.8 83 86 A S T 3 S+ 0 0 29 576,-0.3 -1,-0.3 20,-0.2 575,-0.1 0.556 82.9 110.8 -74.9 -12.8 51.9 8.0 13.5 84 87 A D S < S- 0 0 15 -3,-1.6 19,-2.0 1,-0.1 20,-0.2 -0.436 77.8-108.2 -66.1 139.5 51.7 7.9 9.6 85 88 A P B > -M 102 0E 63 0, 0.0 3,-1.7 0, 0.0 4,-0.5 -0.359 22.9-123.4 -59.9 143.9 50.1 10.9 7.8 86 89 A T G >> S+ 0 0 0 15,-3.1 3,-1.5 12,-0.3 4,-0.8 0.874 110.8 64.7 -53.4 -42.0 46.7 10.1 6.3 87 90 A T G 34 S+ 0 0 41 14,-0.4 -1,-0.3 11,-0.3 6,-0.1 0.594 85.7 72.1 -61.9 -14.2 48.1 11.1 2.9 88 91 A K G <4 S+ 0 0 123 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.899 108.9 32.5 -65.1 -38.6 50.5 8.2 3.0 89 92 A Y T <4 S+ 0 0 27 -3,-1.5 -2,-0.2 -4,-0.5 -1,-0.2 0.520 132.7 33.2 -96.2 -8.4 47.6 5.8 2.4 90 93 A W >< + 0 0 28 -4,-0.8 3,-2.0 3,-0.1 -1,-0.2 -0.588 65.1 171.5-146.7 72.9 45.6 8.3 0.3 91 94 A P T 3 S+ 0 0 85 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.677 74.3 69.6 -62.2 -20.7 48.1 10.5 -1.7 92 95 A E T 3 S+ 0 0 109 1,-0.1 2,-1.7 2,-0.1 3,-0.2 0.531 73.3 93.5 -72.6 -9.7 45.3 12.0 -3.8 93 96 A L < + 0 0 2 -3,-2.0 -1,-0.1 1,-0.2 -3,-0.1 -0.660 50.1 153.2 -83.0 81.3 44.2 13.8 -0.6 94 97 A T + 0 0 103 -2,-1.7 -1,-0.2 3,-0.0 5,-0.1 0.534 20.0 119.9 -95.6 -10.9 46.3 16.9 -1.5 95 98 A A > - 0 0 21 -3,-0.2 3,-1.7 1,-0.1 4,-0.1 -0.348 68.3-126.3 -61.8 138.7 44.4 19.7 0.3 96 99 A K G > S+ 0 0 180 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.682 100.7 73.9 -67.7 -23.5 46.7 21.4 2.8 97 100 A Q G 3 S+ 0 0 36 1,-0.3 -1,-0.3 36,-0.2 -2,-0.1 0.745 88.5 65.3 -60.0 -20.3 44.4 21.0 5.9 98 101 A W G X S+ 0 0 1 -3,-1.7 3,-1.7 2,-0.1 2,-0.4 0.544 73.4 108.4 -82.1 -8.4 45.4 17.3 5.8 99 102 A N T < S+ 0 0 115 -3,-1.8 3,-0.1 1,-0.3 -5,-0.0 -0.592 87.9 19.1 -70.4 124.6 49.0 18.1 6.7 100 103 A G T 3 S+ 0 0 51 -2,-0.4 2,-0.7 1,-0.2 -1,-0.3 0.262 93.7 125.0 93.7 -9.1 49.6 17.0 10.2 101 104 A I < - 0 0 1 -3,-1.7 -15,-3.1 3,-0.1 -14,-0.4 -0.771 40.7-173.3 -92.6 115.6 46.6 14.7 10.2 102 105 A T B > -M 85 0E 22 -2,-0.7 4,-1.6 -17,-0.3 -19,-0.1 -0.462 41.5-105.2-102.3 168.0 47.6 11.1 11.2 103 106 A L H > S+ 0 0 0 -19,-2.0 4,-2.4 -22,-0.3 -20,-0.2 0.821 121.0 60.9 -61.9 -30.6 45.9 7.8 11.3 104 107 A L H > S+ 0 0 13 -22,-2.2 4,-1.5 -20,-0.2 6,-0.2 0.949 103.1 50.3 -58.4 -49.4 45.8 8.2 15.1 105 108 A H H 4>S+ 0 0 23 -23,-0.3 5,-1.9 1,-0.2 6,-0.9 0.882 112.2 45.9 -56.2 -44.2 43.7 11.4 14.7 106 109 A L H ><5S+ 0 0 0 -4,-1.6 3,-1.0 1,-0.2 -1,-0.2 0.951 112.6 50.8 -64.3 -46.3 41.2 9.6 12.4 107 110 A A H 3<5S+ 0 0 1 -4,-2.4 160,-0.6 1,-0.2 -1,-0.2 0.721 118.8 36.4 -65.0 -23.9 40.9 6.6 14.6 108 111 A T T 3<5S- 0 0 0 -4,-1.5 -1,-0.2 -3,-0.2 -2,-0.2 0.165 108.8-110.2-122.5 16.2 40.2 8.7 17.8 109 112 A Y T < 5S+ 0 0 3 -3,-1.0 37,-2.4 -4,-0.4 3,-0.2 0.733 86.7 114.5 67.2 24.4 38.0 11.6 16.5 110 113 A T < + 0 0 0 -5,-1.9 32,-2.9 -6,-0.2 33,-0.4 0.182 29.4 110.3-113.1 16.4 40.8 14.1 17.0 111 114 A A S S- 0 0 2 -6,-0.9 -1,-0.1 30,-0.2 -5,-0.1 0.675 103.1 -82.5 -66.5 -16.2 41.5 15.1 13.3 112 115 A G S S- 0 0 0 32,-0.4 26,-2.5 -3,-0.2 27,-1.8 0.635 90.1 -34.0 120.0 26.9 40.0 18.6 14.0 113 116 A G - 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