==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-JUL-03 1Q0R . COMPND 2 MOLECULE: ACLACINOMYCIN METHYLESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES PURPURASCENS; . AUTHOR A.JANSSON,J.NIEMI,P.MANTSALA,G.SCHNEIDER,STRUCTURAL . 297 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12650.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 199 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 9.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 1 0.3 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 . 14 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 31.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.0 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 0 0 0 1 1 0 1 1 1 0 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 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 PARALLEL BRIDGES PER LADDER . 0 0 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 94 0, 0.0 15,-1.7 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 169.4 -9.3 4.3 -9.5 2 3 A E E +A 15 0A 124 13,-0.2 2,-0.3 2,-0.0 13,-0.2 -0.965 360.0 174.1-134.8 153.2 -5.7 3.1 -9.0 3 4 A R E -A 14 0A 105 11,-2.4 11,-1.8 -2,-0.3 2,-0.5 -0.992 30.3-125.2-153.4 154.3 -2.7 2.7 -11.2 4 5 A I E -A 13 0A 87 -2,-0.3 9,-0.2 9,-0.2 60,-0.0 -0.903 32.7-163.8 -99.2 126.9 1.0 1.8 -11.0 5 6 A V E -A 12 0A 3 7,-2.7 7,-2.9 -2,-0.5 2,-0.2 -0.884 16.7-118.9-116.0 142.9 3.2 4.5 -12.5 6 7 A P E +A 11 0A 99 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.573 28.4 174.1 -79.1 143.9 6.8 4.2 -13.6 7 8 A S E > -A 10 0A 13 3,-2.5 3,-1.8 -2,-0.2 2,-0.4 -0.634 60.5 -73.2-147.8 85.8 9.5 6.4 -12.0 8 9 A G T 3 S- 0 0 87 1,-0.3 -1,-0.2 -2,-0.2 0, 0.0 -0.482 115.9 -8.9 64.0-118.6 13.0 5.4 -13.2 9 10 A D T 3 S+ 0 0 96 -2,-0.4 2,-0.3 -3,-0.1 -1,-0.3 0.321 127.9 70.2 -96.9 10.0 13.9 2.1 -11.6 10 11 A V E < -A 7 0A 5 -3,-1.8 -3,-2.5 55,-0.0 2,-0.4 -0.842 67.8-141.3-118.6 162.8 10.9 2.1 -9.2 11 12 A E E -A 6 0A 122 -2,-0.3 54,-2.2 -5,-0.2 2,-0.5 -0.980 18.7-152.9-120.1 134.1 7.2 1.6 -9.7 12 13 A L E -A 5 0A 0 -7,-2.9 -7,-2.7 -2,-0.4 2,-0.3 -0.926 6.9-139.7-117.3 127.0 4.8 3.7 -7.6 13 14 A W E +A 4 0A 10 -2,-0.5 44,-2.5 44,-0.3 2,-0.3 -0.645 31.5 170.0 -79.6 141.6 1.2 2.7 -6.6 14 15 A S E -AB 3 56A 0 -11,-1.8 -11,-2.4 -2,-0.3 2,-0.3 -0.990 15.0-176.4-150.6 149.7 -1.3 5.6 -6.7 15 16 A D E -AB 2 55A 21 40,-1.9 40,-2.4 -2,-0.3 2,-0.3 -0.928 12.5-143.8-142.0 172.5 -5.1 6.2 -6.4 16 17 A D E - B 0 54A 18 -15,-1.7 2,-0.3 -2,-0.3 38,-0.2 -0.812 6.9-153.9-137.6 173.0 -7.4 9.1 -6.8 17 18 A F E + B 0 53A 19 36,-1.9 36,-1.5 -2,-0.3 2,-0.0 -0.975 57.0 15.2-144.4 146.4 -10.6 10.8 -5.6 18 19 A G S S- 0 0 42 -2,-0.3 34,-0.2 34,-0.2 30,-0.1 -0.195 101.7 -25.1 84.8-175.2 -13.1 13.1 -7.2 19 20 A D > - 0 0 86 28,-0.3 3,-2.0 32,-0.2 -2,-0.1 -0.623 48.9-140.9 -77.5 122.7 -13.7 14.1 -10.9 20 21 A P T 3 S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 32,-0.1 0.684 101.4 62.0 -54.4 -19.8 -10.6 13.6 -13.1 21 22 A A T 3 S+ 0 0 84 30,-0.1 3,-0.1 2,-0.1 31,-0.1 0.566 85.7 90.9 -85.7 -11.7 -11.6 16.9 -14.9 22 23 A D S < S- 0 0 56 -3,-2.0 29,-0.2 1,-0.1 30,-0.0 -0.449 98.5 -74.3 -77.4 159.6 -11.2 19.0 -11.7 23 24 A P - 0 0 64 0, 0.0 29,-2.8 0, 0.0 2,-0.2 -0.261 58.0-105.6 -56.3 138.9 -7.8 20.6 -11.0 24 25 A A E -c 52 0A 9 70,-0.4 72,-2.8 27,-0.2 2,-0.4 -0.448 32.7-172.6 -73.8 135.5 -5.2 18.2 -9.8 25 26 A L E -cd 53 96A 0 27,-2.6 29,-3.1 70,-0.2 2,-0.6 -0.996 9.2-158.2-124.4 117.8 -4.2 18.1 -6.1 26 27 A L E -cd 54 97A 1 70,-2.7 72,-2.7 -2,-0.4 2,-0.4 -0.899 4.7-151.9-101.5 120.6 -1.3 15.8 -5.3 27 28 A L E - d 0 98A 0 27,-2.9 2,-0.5 -2,-0.6 29,-0.4 -0.772 7.3-164.8 -90.8 130.4 -0.9 14.7 -1.7 28 29 A V E - d 0 99A 0 70,-2.8 72,-2.2 -2,-0.4 75,-0.1 -0.963 13.5-148.8-120.9 110.6 2.6 13.9 -0.5 29 30 A M - 0 0 5 -2,-0.5 3,-0.1 27,-0.3 6,-0.1 -0.120 18.3 -99.0 -74.4 170.1 2.8 11.9 2.8 30 31 A G > - 0 0 0 1,-0.2 3,-1.3 72,-0.2 -1,-0.1 -0.040 61.7 -50.5 -74.6-174.9 5.4 12.0 5.5 31 32 A G T 3 S+ 0 0 19 1,-0.2 -1,-0.2 187,-0.1 3,-0.1 -0.330 121.1 1.8 -66.8 140.3 8.3 9.6 6.0 32 33 A N T 3 S+ 0 0 17 1,-0.2 2,-0.5 -3,-0.1 -1,-0.2 0.615 102.6 124.9 59.0 19.0 7.6 5.9 6.1 33 34 A L < - 0 0 36 -3,-1.3 25,-0.6 181,-0.1 -1,-0.2 -0.925 48.8-150.0-116.1 127.6 4.0 6.6 5.3 34 35 A S > - 0 0 12 -2,-0.5 3,-2.1 23,-0.2 4,-0.2 -0.107 45.5 -80.7 -77.5-179.1 2.1 5.1 2.4 35 36 A A G > S+ 0 0 0 1,-0.3 3,-2.1 2,-0.2 22,-0.1 0.819 127.1 68.7 -49.4 -34.9 -0.9 6.6 0.6 36 37 A L G 3 S+ 0 0 16 1,-0.3 -1,-0.3 168,-0.1 168,-0.2 0.527 75.5 81.7 -75.1 -4.3 -3.1 5.4 3.4 37 38 A G G < S+ 0 0 19 -3,-2.1 -1,-0.3 1,-0.1 -2,-0.2 0.687 84.7 67.9 -62.4 -24.4 -1.4 7.9 5.7 38 39 A W S < S- 0 0 1 -3,-2.1 -1,-0.1 -4,-0.2 5,-0.0 -0.914 101.6-125.6 -91.3 108.0 -3.9 10.3 4.1 39 40 A P >> - 0 0 4 0, 0.0 4,-2.1 0, 0.0 3,-0.8 -0.317 10.6-127.0 -55.7 139.2 -7.3 9.0 5.4 40 41 A D H 3> S+ 0 0 25 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.879 110.7 56.1 -52.3 -41.8 -9.7 8.2 2.6 41 42 A E H 3> S+ 0 0 69 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.809 106.9 48.4 -65.8 -32.5 -12.3 10.4 4.3 42 43 A F H <> S+ 0 0 3 -3,-0.8 4,-2.1 2,-0.2 -1,-0.2 0.929 110.6 49.8 -70.3 -47.6 -9.9 13.4 4.3 43 44 A A H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.891 111.9 50.6 -56.5 -39.6 -9.0 12.9 0.6 44 45 A R H X S+ 0 0 113 -4,-2.4 4,-2.6 -5,-0.2 -1,-0.2 0.881 106.9 52.7 -65.5 -41.8 -12.8 12.8 -0.1 45 46 A R H < S+ 0 0 146 -4,-1.6 -1,-0.2 2,-0.2 -2,-0.2 0.884 113.5 44.5 -61.7 -41.4 -13.5 16.0 1.8 46 47 A L H >< S+ 0 0 0 -4,-2.1 3,-1.7 1,-0.2 5,-0.3 0.949 113.9 48.5 -65.9 -51.5 -10.9 17.8 -0.2 47 48 A A H >X S+ 0 0 4 -4,-2.7 3,-2.3 1,-0.3 4,-1.8 0.870 102.5 63.0 -59.2 -37.6 -12.0 16.3 -3.6 48 49 A D T 3< S+ 0 0 135 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.508 91.4 67.2 -72.4 -3.0 -15.6 17.1 -2.9 49 50 A G T <4 S- 0 0 48 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.2 0.445 134.8 -78.5 -86.2 -3.0 -14.6 20.8 -2.9 50 51 A G T <4 S+ 0 0 30 -3,-2.3 2,-0.3 1,-0.3 -2,-0.2 0.741 91.5 122.3 107.7 38.4 -13.8 20.6 -6.6 51 52 A L < - 0 0 4 -4,-1.8 2,-0.9 -5,-0.3 -1,-0.3 -0.953 60.0-132.7-129.4 148.3 -10.4 18.9 -6.8 52 53 A H E - c 0 24A 10 -29,-2.8 -27,-2.6 -2,-0.3 2,-0.5 -0.864 36.3-158.3 -93.2 96.8 -9.0 15.8 -8.5 53 54 A V E -Bc 17 25A 0 -36,-1.5 -36,-1.9 -2,-0.9 2,-0.4 -0.694 12.5-175.5 -89.0 125.7 -7.1 14.4 -5.5 54 55 A I E +Bc 16 26A 0 -29,-3.1 -27,-2.9 -2,-0.5 2,-0.3 -0.964 4.5 174.7-119.2 132.9 -4.2 12.0 -6.2 55 56 A R E -B 15 0A 6 -40,-2.4 -40,-1.9 -2,-0.4 2,-0.3 -0.877 5.8-179.2-128.8 168.5 -2.2 10.2 -3.5 56 57 A Y E -B 14 0A 3 -29,-0.4 2,-0.6 -2,-0.3 -27,-0.3 -0.967 31.7 -95.9-158.9 169.2 0.5 7.6 -3.7 57 58 A D - 0 0 0 -44,-2.5 -44,-0.3 -2,-0.3 -23,-0.2 -0.870 37.1-130.9 -95.9 121.8 2.9 5.3 -1.9 58 59 A H > - 0 0 1 -2,-0.6 3,-1.6 -25,-0.6 6,-0.3 -0.285 46.2 -81.6 -54.2 152.0 6.5 6.6 -1.6 59 60 A R T 3 S+ 0 0 12 1,-0.3 7,-0.2 4,-0.1 -1,-0.1 -0.324 123.7 31.2 -52.8 143.9 9.1 4.0 -2.7 60 61 A D T 3 S+ 0 0 8 5,-2.5 157,-0.4 1,-0.2 2,-0.3 0.598 109.7 85.9 70.3 17.5 9.6 1.6 0.3 61 62 A T S X S- 0 0 2 -3,-1.6 3,-2.1 4,-0.2 -1,-0.2 -0.956 91.2 -21.5-135.4 159.3 6.0 2.0 1.5 62 63 A G T 3 S- 0 0 22 -2,-0.3 -2,-0.0 1,-0.3 -28,-0.0 -0.151 123.1 -21.2 52.5-124.7 2.7 0.4 0.6 63 64 A R T 3 S+ 0 0 137 -50,-0.1 -1,-0.3 2,-0.0 2,-0.2 0.160 108.0 108.2-106.3 13.4 2.6 -1.3 -2.8 64 65 A S S < S- 0 0 6 -3,-2.1 -52,-0.2 -6,-0.3 -6,-0.1 -0.482 88.7 -63.0 -85.7 164.2 5.6 0.7 -4.3 65 66 A T - 0 0 39 -54,-2.2 -5,-2.5 -2,-0.2 2,-0.4 -0.199 55.2-164.9 -49.3 127.3 9.0 -0.8 -5.0 66 67 A T + 0 0 96 -7,-0.2 2,-0.3 -6,-0.2 -1,-0.1 -0.990 18.3 158.8-127.5 130.6 10.5 -1.9 -1.7 67 68 A R - 0 0 64 -2,-0.4 2,-0.6 5,-0.1 3,-0.1 -0.894 51.1 -80.1-149.7 156.7 14.2 -2.6 -1.7 68 69 A D > - 0 0 112 -2,-0.3 4,-0.9 1,-0.2 3,-0.5 -0.632 39.6-153.3 -67.2 114.5 17.3 -2.8 0.6 69 70 A F T >4 S+ 0 0 29 -2,-0.6 3,-1.0 1,-0.2 -1,-0.2 0.902 89.5 60.2 -59.9 -43.5 18.3 0.8 1.0 70 71 A A T 34 S+ 0 0 84 1,-0.3 -1,-0.2 2,-0.2 -2,-0.0 0.841 108.9 43.6 -55.8 -36.6 21.9 0.0 1.7 71 72 A A T 34 S+ 0 0 69 -3,-0.5 -1,-0.3 1,-0.2 -2,-0.2 0.620 129.2 26.1 -84.0 -15.8 22.3 -1.6 -1.8 72 73 A H S << S- 0 0 93 -3,-1.0 -1,-0.2 -4,-0.9 -2,-0.2 -0.474 83.3-169.6-146.6 68.7 20.3 1.1 -3.6 73 74 A P + 0 0 93 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 -0.224 9.4 170.8 -68.5 149.3 20.5 4.4 -1.8 74 75 A Y - 0 0 16 146,-0.0 148,-0.3 3,-0.0 2,-0.2 -0.925 11.8-159.9-146.9 172.7 18.4 7.5 -2.6 75 76 A G > - 0 0 16 -2,-0.3 4,-1.8 146,-0.1 3,-0.4 -0.598 48.8 -64.9-137.5-162.2 17.6 10.9 -1.3 76 77 A F H > S+ 0 0 9 146,-0.6 4,-2.3 1,-0.2 5,-0.2 0.738 123.5 65.1 -70.4 -22.8 15.1 13.7 -1.4 77 78 A G H > S+ 0 0 41 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.920 106.7 43.0 -61.8 -44.1 15.9 14.4 -5.1 78 79 A E H > S+ 0 0 85 -3,-0.4 4,-2.3 2,-0.2 -2,-0.2 0.896 112.8 52.2 -67.1 -41.0 14.5 10.9 -5.9 79 80 A L H X S+ 0 0 0 -4,-1.8 4,-1.4 2,-0.2 -2,-0.2 0.874 112.9 45.2 -65.5 -35.0 11.5 11.4 -3.6 80 81 A A H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.897 112.6 49.7 -73.4 -41.7 10.7 14.7 -5.3 81 82 A A H X S+ 0 0 36 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.853 107.5 56.4 -66.6 -34.2 11.2 13.3 -8.8 82 83 A D H X S+ 0 0 3 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.896 104.3 52.2 -61.4 -43.7 8.9 10.4 -7.8 83 84 A A H X S+ 0 0 0 -4,-1.4 4,-1.5 1,-0.2 3,-0.2 0.923 110.8 47.5 -59.0 -42.9 6.1 12.8 -6.9 84 85 A V H X S+ 0 0 10 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.867 106.6 58.0 -66.4 -36.2 6.5 14.4 -10.3 85 86 A A H X S+ 0 0 8 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.819 101.7 55.5 -61.5 -32.4 6.5 10.9 -11.9 86 87 A V H X S+ 0 0 0 -4,-1.6 4,-1.0 -3,-0.2 -1,-0.2 0.923 107.0 49.2 -66.0 -43.4 3.1 10.4 -10.3 87 88 A L H ><>S+ 0 0 3 -4,-1.5 5,-2.6 1,-0.2 3,-0.9 0.941 111.6 49.4 -59.1 -46.8 1.9 13.6 -12.1 88 89 A D H ><5S+ 0 0 92 -4,-2.5 3,-1.5 1,-0.2 -2,-0.2 0.909 107.2 55.8 -53.7 -44.5 3.3 12.2 -15.3 89 90 A G H 3<5S+ 0 0 22 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.669 112.1 41.6 -68.3 -19.1 1.5 8.9 -14.7 90 91 A W T <<5S- 0 0 27 -4,-1.0 -1,-0.3 -3,-0.9 -2,-0.2 0.218 115.1-113.6-107.6 8.5 -1.9 10.7 -14.4 91 92 A G T < 5 + 0 0 69 -3,-1.5 2,-0.5 -4,-0.3 -3,-0.2 0.776 63.7 152.3 67.0 27.8 -1.2 13.0 -17.4 92 93 A V < - 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