==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-OCT-02 1MWY . COMPND 2 MOLECULE: ZNTA; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR L.BANCI,I.BERTINI,S.CIOFI-BAFFONI,L.A.FINNEY,C.E.OUTTEN, . 73 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4366.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 55 75.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 27.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.4 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 1.4 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 . 10 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 2.7 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 0 0 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 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 0 0 1 0 2 0 0 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 . 0 0 1 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 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 2 A S 0 0 132 0, 0.0 48,-0.2 0, 0.0 46,-0.1 0.000 360.0 360.0 360.0 -62.4 -4.5 6.4 -17.1 2 3 A G - 0 0 49 46,-0.2 2,-0.4 44,-0.1 46,-0.3 -0.257 360.0-175.6 -48.3 113.8 -5.2 6.5 -13.3 3 4 A T E -A 47 0A 55 44,-2.2 44,-2.6 46,-0.1 2,-0.7 -0.936 22.5-127.9-122.7 144.7 -5.6 2.9 -12.3 4 5 A R E -A 46 0A 98 -2,-0.4 2,-0.3 67,-0.3 42,-0.2 -0.825 22.5-168.6 -99.1 113.5 -6.6 1.5 -8.9 5 6 A Y E -A 45 0A 14 40,-3.3 40,-2.7 -2,-0.7 2,-0.3 -0.767 4.9-163.2 -98.1 141.6 -4.4 -1.1 -7.3 6 7 A S E -A 44 0A 11 64,-0.8 63,-2.0 63,-0.5 2,-0.3 -0.913 7.3-176.5-123.4 151.6 -5.4 -3.2 -4.2 7 8 A W E -AB 43 68A 3 36,-2.6 36,-2.4 -2,-0.3 2,-0.5 -0.974 23.0-134.5-140.3 159.2 -3.5 -5.3 -1.7 8 9 A K E -AB 42 67A 108 59,-2.2 59,-1.8 -2,-0.3 2,-0.3 -0.975 31.9-171.7-110.7 120.2 -4.4 -7.5 1.4 9 10 A V E - B 0 66A 13 32,-2.2 2,-0.4 -2,-0.5 57,-0.2 -0.727 19.0-150.8-109.4 160.1 -2.0 -6.8 4.3 10 11 A S E S+ B 0 65A 93 55,-1.1 55,-0.7 -2,-0.3 3,-0.0 -0.949 81.2 27.9-129.7 113.8 -1.5 -8.5 7.7 11 12 A G S S+ 0 0 50 -2,-0.4 2,-2.0 53,-0.1 6,-0.1 -0.022 77.1 118.6 137.2 -26.2 -0.2 -6.2 10.5 12 13 A M + 0 0 0 1,-0.1 27,-0.3 29,-0.1 29,-0.2 -0.433 34.7 107.9 -81.4 77.2 -1.6 -2.7 9.7 13 14 A D + 0 0 89 -2,-2.0 2,-0.3 25,-0.1 -1,-0.1 -0.481 54.5 84.3-142.6 69.1 -3.9 -1.8 12.6 14 15 A C S >> S- 0 0 85 0, 0.0 2,-2.8 0, 0.0 4,-1.5 -0.930 84.5-101.1-163.0 149.6 -2.1 1.0 14.6 15 16 A A T 34 S+ 0 0 65 -2,-0.3 -3,-0.0 1,-0.2 -2,-0.0 -0.271 115.9 34.0 -77.9 63.7 -1.8 4.8 14.4 16 17 A A T 3> S+ 0 0 48 -2,-2.8 4,-2.7 0, 0.0 -1,-0.2 0.078 105.6 63.1-174.6 -47.3 1.7 4.8 12.9 17 18 A C H <> S+ 0 0 13 -3,-0.7 4,-3.0 1,-0.2 -2,-0.2 0.867 98.6 61.1 -68.2 -31.7 1.9 1.7 10.6 18 19 A A H X S+ 0 0 10 -4,-1.5 4,-2.6 2,-0.2 -1,-0.2 0.935 108.0 43.2 -56.5 -47.0 -0.8 3.3 8.5 19 20 A R H > S+ 0 0 142 2,-0.2 4,-3.3 1,-0.2 5,-0.4 0.980 111.4 52.8 -63.6 -53.2 1.4 6.2 7.8 20 21 A K H X S+ 0 0 124 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.887 111.1 50.4 -52.0 -37.7 4.4 4.0 7.2 21 22 A V H X S+ 0 0 0 -4,-3.0 4,-0.9 2,-0.2 -1,-0.2 0.979 114.3 40.4 -57.5 -61.9 2.2 2.1 4.7 22 23 A E H >X S+ 0 0 46 -4,-2.6 4,-3.1 1,-0.3 3,-1.6 0.931 116.0 51.5 -61.7 -41.4 1.1 5.2 2.8 23 24 A N H 3X S+ 0 0 57 -4,-3.3 4,-1.9 1,-0.3 -1,-0.3 0.854 101.0 61.8 -62.9 -34.9 4.6 6.7 3.0 24 25 A A H 3< S+ 0 0 3 -4,-2.1 -1,-0.3 -5,-0.4 -2,-0.2 0.756 116.0 34.3 -56.8 -24.8 5.9 3.4 1.6 25 26 A V H X< S+ 0 0 0 -3,-1.6 3,-2.4 -4,-0.9 6,-0.3 0.814 111.1 59.0 -95.1 -44.8 3.7 4.4 -1.5 26 27 A R H 3< S+ 0 0 142 -4,-3.1 -3,-0.2 1,-0.3 -2,-0.2 0.815 93.2 70.3 -61.4 -29.9 4.1 8.2 -1.5 27 28 A Q T 3< S+ 0 0 107 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.1 0.507 90.3 71.4 -62.6 -12.2 7.8 7.8 -1.8 28 29 A L S < S- 0 0 44 -3,-2.4 -2,-0.1 -5,-0.1 -3,-0.1 0.680 81.6-138.7 -71.9-119.4 7.2 6.5 -5.4 29 30 A A S S+ 0 0 94 -4,-0.2 -1,-0.1 0, 0.0 -3,-0.0 0.115 88.1 62.0-174.2 -48.9 6.1 9.2 -8.0 30 31 A G S S+ 0 0 20 17,-0.1 18,-1.9 2,-0.0 2,-0.2 0.686 81.4 100.0 -73.9 -20.6 3.3 7.7 -10.2 31 32 A V E +C 47 0A 20 -6,-0.3 16,-0.3 16,-0.3 3,-0.1 -0.490 39.7 165.4 -62.9 134.2 1.1 7.3 -7.2 32 33 A N E + 0 0 81 14,-2.7 2,-0.2 1,-0.4 15,-0.2 0.159 63.8 24.6-142.8 21.4 -1.5 10.1 -7.0 33 34 A Q E -C 46 0A 117 13,-0.8 13,-2.5 11,-0.0 -1,-0.4 -0.805 62.6-164.5-179.0 143.2 -4.1 8.8 -4.5 34 35 A V E -C 45 0A 48 11,-0.2 2,-0.3 -2,-0.2 11,-0.2 -0.994 7.4-165.4-140.4 138.5 -3.8 6.3 -1.6 35 36 A Q E +C 44 0A 85 9,-3.0 9,-1.4 -2,-0.3 2,-0.7 -0.779 13.5 171.9-131.8 87.7 -6.6 4.4 0.4 36 37 A V E -C 43 0A 40 -2,-0.3 2,-0.6 7,-0.2 7,-0.2 -0.875 12.2-173.1 -95.2 109.7 -5.2 2.8 3.5 37 38 A L E >> -C 42 0A 82 5,-1.7 5,-1.3 -2,-0.7 4,-0.8 -0.951 12.7-143.0-112.3 116.2 -8.2 1.5 5.5 38 39 A F T 45S+ 0 0 72 -2,-0.6 2,-2.6 2,-0.2 -25,-0.1 -0.139 81.2 26.2 -62.4 167.6 -7.7 0.1 9.0 39 40 A A T 45S+ 0 0 87 -27,-0.3 -1,-0.2 1,-0.2 -26,-0.0 -0.265 120.9 56.3 68.3 -50.4 -9.7 -2.9 10.4 40 41 A T T 45S- 0 0 91 -2,-2.6 -1,-0.2 2,-0.1 -2,-0.2 0.748 95.2-151.3 -71.7 -26.1 -10.3 -4.2 6.8 41 42 A E T <5 + 0 0 43 -4,-0.8 -32,-2.2 1,-0.2 2,-0.5 0.863 45.1 144.6 57.5 38.6 -6.4 -4.1 6.6 42 43 A K E < -AC 8 37A 59 -5,-1.3 -5,-1.7 -34,-0.2 2,-0.4 -0.935 38.3-151.6-117.8 128.1 -6.9 -3.5 2.9 43 44 A L E -AC 7 36A 0 -36,-2.4 -36,-2.6 -2,-0.5 2,-0.3 -0.820 12.2-177.4-100.0 139.1 -4.6 -1.3 0.9 44 45 A V E -AC 6 35A 0 -9,-1.4 -9,-3.0 -2,-0.4 2,-0.4 -0.985 3.1-174.8-130.1 147.9 -5.5 0.7 -2.2 45 46 A V E -AC 5 34A 0 -40,-2.7 -40,-3.3 -2,-0.3 2,-0.6 -0.979 11.9-156.2-138.6 120.6 -3.2 2.8 -4.3 46 47 A D E +AC 4 33A 31 -13,-2.5 -14,-2.7 -2,-0.4 -13,-0.8 -0.905 30.7 160.5-100.3 113.4 -4.5 4.9 -7.3 47 48 A A E -AC 3 31A 0 -44,-2.6 -44,-2.2 -2,-0.6 2,-1.6 -0.998 49.4-127.2-140.3 140.1 -1.5 5.4 -9.6 48 49 A D S S+ 0 0 71 -18,-1.9 2,-0.2 -2,-0.3 -46,-0.2 -0.362 96.0 27.7 -86.1 58.0 -1.2 6.4 -13.3 49 50 A N S S- 0 0 71 -2,-1.6 2,-0.4 -46,-0.2 -46,-0.1 -0.681 98.2 -84.3 163.2 151.0 1.0 3.3 -14.0 50 51 A D + 0 0 87 -2,-0.2 -2,-0.1 1,-0.1 -20,-0.0 -0.638 56.6 145.3 -70.7 125.1 1.5 -0.2 -12.6 51 52 A I > + 0 0 22 -2,-0.4 4,-2.7 -4,-0.1 3,-0.5 -0.031 26.4 124.3-139.8 27.2 3.9 0.0 -9.6 52 53 A R H > S+ 0 0 50 1,-0.3 4,-3.2 2,-0.2 5,-0.1 0.913 75.9 49.1 -63.6 -43.8 2.3 -2.8 -7.5 53 54 A A H > S+ 0 0 69 1,-0.2 4,-2.9 2,-0.2 -1,-0.3 0.814 111.8 52.7 -58.5 -32.4 5.5 -4.7 -7.2 54 55 A Q H > S+ 0 0 119 -3,-0.5 4,-2.4 2,-0.2 -2,-0.2 0.939 110.4 44.2 -73.2 -45.2 7.1 -1.4 -6.2 55 56 A V H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.949 114.3 51.4 -65.5 -47.4 4.6 -0.7 -3.5 56 57 A E H X S+ 0 0 51 -4,-3.2 4,-3.4 2,-0.2 5,-0.2 0.961 108.5 50.2 -46.8 -59.5 4.9 -4.4 -2.4 57 58 A S H X S+ 0 0 72 -4,-2.9 4,-2.8 1,-0.2 -1,-0.2 0.893 113.1 48.8 -48.6 -43.8 8.7 -4.1 -2.2 58 59 A A H X S+ 0 0 7 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.917 113.3 44.1 -59.3 -48.8 8.2 -1.0 -0.1 59 60 A L H X>S+ 0 0 0 -4,-2.8 5,-2.5 2,-0.2 4,-1.0 0.896 111.6 55.0 -71.3 -38.7 5.6 -2.6 2.3 60 61 A Q H ><5S+ 0 0 96 -4,-3.4 3,-1.5 -5,-0.2 -2,-0.2 0.974 111.5 43.0 -52.0 -58.1 7.9 -5.6 2.5 61 62 A K H 3<5S+ 0 0 151 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.873 109.1 58.7 -60.9 -35.3 10.8 -3.4 3.6 62 63 A A H 3<5S- 0 0 32 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.709 125.5-106.9 -64.7 -20.5 8.4 -1.5 5.9 63 64 A G T <<5S+ 0 0 57 -3,-1.5 2,-0.4 -4,-1.0 -3,-0.2 0.786 78.2 123.4 99.7 37.7 7.8 -4.9 7.5 64 65 A Y < - 0 0 26 -5,-2.5 2,-0.7 -8,-0.2 -1,-0.3 -0.987 52.3-142.5-127.6 123.0 4.3 -5.9 6.3 65 66 A S E +B 10 0A 93 -55,-0.7 -55,-1.1 -2,-0.4 2,-0.2 -0.752 35.5 166.7 -81.4 114.3 3.6 -9.1 4.5 66 67 A L E -B 9 0A 13 -2,-0.7 2,-0.4 -57,-0.2 -57,-0.2 -0.579 33.8-131.6-110.5-179.6 0.9 -8.4 1.9 67 68 A R E -B 8 0A 184 -59,-1.8 -59,-2.2 -2,-0.2 2,-0.4 -0.978 30.4-117.8-132.6 128.6 -0.5 -10.1 -1.2 68 69 A D E -B 7 0A 47 -2,-0.4 -61,-0.2 -61,-0.2 2,-0.2 -0.555 35.9-155.1 -64.3 115.6 -0.7 -8.1 -4.4 69 70 A E - 0 0 58 -63,-2.0 -63,-0.5 -2,-0.4 -1,-0.0 -0.521 21.4 -90.3 -90.9 165.2 -4.4 -7.9 -5.3 70 71 A Q - 0 0 104 -2,-0.2 2,-2.3 1,-0.1 -64,-0.8 -0.097 51.2 -88.7 -63.8 169.7 -6.0 -7.3 -8.7 71 72 A A S S- 0 0 40 2,-0.9 -67,-0.3 1,-0.3 -66,-0.2 -0.306 96.9 -52.7 -82.9 56.3 -6.8 -3.8 -10.0 72 73 A A 0 0 47 -2,-2.3 -1,-0.3 -66,-0.0 -67,-0.1 0.939 360.0 360.0 61.5 56.0 -10.2 -4.0 -8.3 73 74 A E 0 0 228 -67,-0.0 -2,-0.9 0, 0.0 -67,-0.1 -0.621 360.0 360.0 63.3 360.0 -10.5 -7.3 -10.2