==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 28-FEB-11 3QWH . COMPND 2 MOLECULE: 17BETA-HYDROXYSTEROID DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: COCHLIOBOLUS LUNATUS; . AUTHOR A.CASSETTA,D.LAMBA,I.KRASTANOVA,J.STOJAN,T.L.RIZNER,K.KRISTA . 1039 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35854.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 790 76.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 136 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 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 . 64 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 139 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 377 36.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 27 2.6 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 4 0 1 3 0 9 3 8 0 4 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 12 8 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 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 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 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 11 A Y 0 0 177 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 124.5 -12.6 -11.8 47.3 2 12 A I > - 0 0 107 5,-0.0 3,-1.4 1,-0.0 5,-0.2 -0.888 360.0-109.0-110.2 138.1 -9.5 -13.2 45.5 3 13 A P T 3 S+ 0 0 80 0, 0.0 3,-0.1 0, 0.0 239,-0.0 -0.440 98.8 18.2 -81.4 139.2 -8.0 -11.2 42.6 4 14 A G T 3 S+ 0 0 24 1,-0.3 2,-0.1 -2,-0.2 237,-0.1 0.398 102.7 122.4 85.4 0.9 -8.3 -12.4 39.0 5 15 A R < - 0 0 77 -3,-1.4 238,-0.4 27,-0.1 -1,-0.3 -0.464 53.8-156.1 -96.7 167.0 -11.2 -14.6 40.2 6 16 A L > + 0 0 4 25,-3.6 3,-2.2 -2,-0.1 28,-0.2 -0.046 27.3 161.4-137.5 29.2 -14.8 -14.8 39.0 7 17 A D T 3 S+ 0 0 90 24,-0.4 26,-0.2 1,-0.3 3,-0.1 -0.349 75.6 12.4 -56.1 128.5 -16.7 -16.3 42.0 8 18 A G T 3 S+ 0 0 61 24,-0.7 -1,-0.3 1,-0.3 2,-0.2 0.382 102.9 117.0 79.9 -2.5 -20.4 -15.5 41.6 9 19 A K < - 0 0 103 -3,-2.2 25,-2.2 79,-0.0 2,-0.4 -0.594 55.6-141.9 -91.0 160.5 -20.1 -14.4 38.0 10 20 A V E -a 34 0A 3 23,-0.2 79,-2.5 -2,-0.2 78,-2.4 -0.985 19.1-170.4-126.6 132.2 -21.7 -16.1 35.1 11 21 A A E -ab 35 89A 0 23,-3.3 25,-2.6 -2,-0.4 2,-0.3 -0.872 12.7-158.7-126.0 155.2 -20.0 -16.6 31.7 12 22 A L E -ab 36 90A 0 77,-2.1 79,-3.3 -2,-0.3 2,-0.4 -0.973 6.5-173.6-128.4 146.1 -20.9 -17.8 28.1 13 23 A V E > -ab 37 91A 0 23,-1.5 25,-2.0 -2,-0.3 3,-0.7 -0.937 20.0-136.1-142.9 116.7 -18.5 -19.0 25.4 14 24 A T T 3 S+ 0 0 0 77,-2.2 79,-0.3 -2,-0.4 25,-0.1 -0.484 88.1 5.7 -71.6 140.4 -19.6 -19.8 21.9 15 25 A G T 3 S+ 0 0 21 50,-0.2 6,-0.4 -2,-0.2 3,-0.3 0.930 80.3 147.6 50.5 56.1 -18.2 -23.0 20.4 16 26 A S < + 0 0 0 22,-2.8 23,-0.2 -3,-0.7 -1,-0.1 0.256 41.2 95.3-103.9 10.4 -16.6 -24.1 23.7 17 27 A G S S+ 0 0 5 21,-0.8 2,-0.3 1,-0.1 -1,-0.2 0.858 98.7 1.8 -62.0 -36.3 -17.1 -27.8 23.1 18 28 A R S > S+ 0 0 127 -3,-0.3 4,-1.1 31,-0.0 3,-0.5 -0.882 106.7 11.4-145.5 173.9 -13.6 -28.0 21.7 19 29 A G H > S- 0 0 27 -2,-0.3 4,-1.5 1,-0.2 5,-0.2 -0.160 117.5 -11.6 61.8-142.2 -10.4 -26.2 20.9 20 30 A I H > S+ 0 0 27 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.912 135.8 56.3 -60.5 -45.9 -9.7 -22.7 22.2 21 31 A G H > S+ 0 0 0 -3,-0.5 4,-2.9 -6,-0.4 -5,-0.2 0.889 104.4 54.1 -50.4 -45.0 -13.3 -22.2 23.3 22 32 A A H X S+ 0 0 15 -4,-1.1 4,-2.2 -7,-0.3 -1,-0.2 0.900 109.5 46.0 -60.1 -44.8 -13.0 -25.3 25.5 23 33 A A H X S+ 0 0 21 -4,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.846 112.9 50.9 -68.5 -36.4 -9.9 -24.1 27.3 24 34 A V H X S+ 0 0 2 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.959 111.3 48.4 -61.1 -51.4 -11.5 -20.7 27.8 25 35 A A H X S+ 0 0 0 -4,-2.9 4,-1.5 1,-0.2 -2,-0.2 0.880 113.9 45.1 -56.6 -44.5 -14.7 -22.3 29.3 26 36 A V H X S+ 0 0 16 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.882 113.6 50.7 -70.9 -36.5 -12.8 -24.5 31.6 27 37 A H H X S+ 0 0 20 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.892 107.9 50.9 -70.1 -41.0 -10.5 -21.7 32.7 28 38 A L H <>S+ 0 0 0 -4,-2.9 5,-1.8 1,-0.2 4,-0.2 0.872 112.0 50.2 -61.4 -34.6 -13.4 -19.4 33.4 29 39 A G H ><5S+ 0 0 3 -4,-1.5 3,-1.5 -5,-0.2 -2,-0.2 0.916 106.9 53.2 -65.4 -44.3 -14.8 -22.3 35.5 30 40 A R H 3<5S+ 0 0 111 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.806 105.1 55.7 -59.2 -34.1 -11.5 -22.7 37.4 31 41 A L T 3<5S- 0 0 26 -4,-1.7 -25,-3.6 -5,-0.1 -24,-0.4 0.507 128.7 -97.0 -79.8 -7.2 -11.6 -19.0 38.3 32 42 A G T < 5S+ 0 0 14 -3,-1.5 -24,-0.7 1,-0.4 -3,-0.2 0.208 78.8 132.9 114.4 -14.3 -15.1 -19.5 39.9 33 43 A A < - 0 0 0 -5,-1.8 -1,-0.4 -26,-0.2 2,-0.3 -0.321 56.0-124.5 -64.4 147.4 -17.5 -18.4 37.1 34 44 A K E -a 10 0A 85 -25,-2.2 -23,-3.3 -28,-0.2 2,-0.4 -0.739 36.2-142.0 -85.1 145.4 -20.5 -20.6 36.3 35 45 A V E -ac 11 60A 0 24,-2.2 26,-1.7 -2,-0.3 2,-0.6 -0.936 23.0-157.0-125.4 132.7 -20.4 -21.4 32.5 36 46 A V E -ac 12 61A 0 -25,-2.6 -23,-1.5 -2,-0.4 2,-0.6 -0.937 26.2-154.3 -94.0 118.5 -22.9 -21.8 29.6 37 47 A V E -ac 13 62A 0 24,-3.3 26,-3.3 -2,-0.6 2,-0.3 -0.878 8.4-160.1-101.4 116.4 -21.1 -24.0 27.1 38 48 A N E + c 0 63A 1 -25,-2.0 -22,-2.8 -2,-0.6 -21,-0.8 -0.783 17.3 162.1 -98.5 143.0 -22.2 -23.5 23.5 39 49 A Y E - c 0 64A 29 24,-1.6 26,-2.4 -2,-0.3 4,-0.0 -0.956 28.3-159.0-145.2 162.6 -21.7 -25.9 20.7 40 50 A A S S- 0 0 36 -2,-0.3 -1,-0.1 24,-0.2 26,-0.1 0.745 91.2 -10.0-106.5 -43.3 -23.2 -26.5 17.2 41 51 A N S S+ 0 0 139 24,-0.1 2,-2.8 1,-0.1 3,-0.2 0.698 108.7 89.1-123.4 -46.5 -22.3 -30.2 16.5 42 52 A S > + 0 0 36 1,-0.2 4,-2.0 2,-0.1 5,-0.2 -0.223 44.1 154.6 -62.4 61.8 -19.9 -31.4 19.2 43 53 A T H > S+ 0 0 51 -2,-2.8 4,-2.6 1,-0.2 5,-0.2 0.936 70.8 45.3 -57.7 -54.6 -22.4 -32.7 21.8 44 54 A K H > S+ 0 0 167 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.881 114.6 49.4 -60.4 -41.8 -20.3 -35.3 23.5 45 55 A D H > S+ 0 0 69 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.821 110.3 50.7 -67.1 -35.1 -17.3 -33.0 23.7 46 56 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.925 106.7 53.5 -69.6 -46.2 -19.4 -30.2 25.2 47 57 A E H X S+ 0 0 115 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.831 108.4 52.2 -55.9 -33.9 -20.9 -32.5 27.9 48 58 A K H X S+ 0 0 135 -4,-1.4 4,-2.8 2,-0.2 -1,-0.2 0.905 106.2 51.6 -68.6 -44.3 -17.2 -33.3 28.8 49 59 A V H X S+ 0 0 11 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.919 109.0 52.4 -55.8 -46.4 -16.3 -29.6 29.1 50 60 A V H X S+ 0 0 13 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.951 109.8 48.0 -52.2 -54.1 -19.4 -29.2 31.4 51 61 A S H X S+ 0 0 76 -4,-2.1 4,-3.0 1,-0.2 -2,-0.2 0.889 108.3 55.3 -53.7 -46.1 -18.1 -32.2 33.6 52 62 A E H X S+ 0 0 105 -4,-2.8 4,-1.4 1,-0.2 -1,-0.2 0.921 110.2 45.5 -51.7 -47.9 -14.6 -30.6 33.7 53 63 A I H <>S+ 0 0 0 -4,-2.2 5,-2.0 2,-0.2 -1,-0.2 0.812 114.1 47.1 -70.0 -33.3 -16.1 -27.4 35.1 54 64 A K H ><5S+ 0 0 105 -4,-2.1 3,-2.0 3,-0.2 -2,-0.2 0.901 107.1 60.5 -72.3 -37.7 -18.3 -29.2 37.6 55 65 A A H 3<5S+ 0 0 84 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.821 100.9 52.5 -57.0 -40.0 -15.2 -31.3 38.6 56 66 A L T 3<5S- 0 0 65 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.341 130.2 -94.9 -83.8 12.6 -13.4 -28.1 39.6 57 67 A G T < 5S+ 0 0 71 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.2 0.630 90.6 101.1 93.2 15.3 -16.3 -27.2 41.9 58 68 A S < - 0 0 22 -5,-2.0 2,-0.3 -25,-0.0 -1,-0.3 -0.376 66.9-107.1-110.6-167.8 -18.4 -24.9 39.7 59 69 A D + 0 0 57 -26,-0.2 -24,-2.2 -27,-0.1 2,-0.3 -0.950 35.7 165.2-125.7 150.9 -21.6 -25.3 37.7 60 70 A A E -c 35 0A 3 -2,-0.3 2,-0.3 -26,-0.2 -24,-0.2 -0.959 16.9-158.2-155.1 162.0 -22.1 -25.4 33.9 61 71 A I E -c 36 0A 55 -26,-1.7 -24,-3.3 -2,-0.3 2,-0.5 -0.984 18.5-129.2-145.5 144.5 -24.7 -26.4 31.2 62 72 A A E -c 37 0A 29 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.841 23.9-173.1 -95.3 129.3 -24.4 -27.3 27.5 63 73 A I E -c 38 0A 15 -26,-3.3 -24,-1.6 -2,-0.5 2,-0.5 -0.979 17.3-141.3-125.5 126.5 -26.5 -25.5 25.0 64 74 A K E +c 39 0A 140 -2,-0.4 2,-0.3 -26,-0.2 -24,-0.2 -0.704 38.3 147.8 -78.7 121.5 -26.8 -26.3 21.3 65 75 A A - 0 0 4 -26,-2.4 2,-0.9 -2,-0.5 -50,-0.2 -0.930 45.3-131.6-155.1 135.4 -27.1 -23.3 19.1 66 76 A D > - 0 0 52 -2,-0.3 3,-1.9 1,-0.1 6,-0.3 -0.774 16.5-155.5 -86.9 107.0 -25.9 -22.5 15.5 67 77 A I T 3 S+ 0 0 6 -2,-0.9 -1,-0.1 1,-0.3 56,-0.1 0.556 87.2 69.4 -66.1 -6.8 -24.1 -19.1 15.8 68 78 A R T 3 S+ 0 0 66 1,-0.1 2,-0.7 52,-0.0 -1,-0.3 0.815 89.8 70.7 -74.0 -30.5 -24.8 -18.4 12.1 69 79 A Q X> - 0 0 92 -3,-1.9 4,-1.6 1,-0.2 3,-1.2 -0.794 68.9-159.6 -96.4 111.7 -28.5 -18.0 12.8 70 80 A V H 3> S+ 0 0 2 -2,-0.7 4,-2.8 1,-0.3 3,-0.3 0.904 92.1 59.5 -57.0 -42.8 -29.3 -14.9 14.8 71 81 A P H 3> S+ 0 0 75 0, 0.0 4,-1.1 0, 0.0 -1,-0.3 0.769 108.1 49.4 -61.8 -16.7 -32.7 -16.2 16.0 72 82 A E H <> S+ 0 0 80 -3,-1.2 4,-2.4 -6,-0.3 -2,-0.2 0.789 107.2 51.7 -87.3 -33.1 -30.6 -19.0 17.6 73 83 A I H X S+ 0 0 0 -4,-1.6 4,-2.2 -3,-0.3 5,-0.2 0.931 108.4 54.0 -60.8 -46.6 -28.1 -16.6 19.2 74 84 A V H X S+ 0 0 42 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.911 111.5 44.1 -52.7 -47.1 -31.2 -14.8 20.7 75 85 A K H X S+ 0 0 138 -4,-1.1 4,-2.8 -5,-0.2 5,-0.3 0.900 108.0 57.8 -66.8 -43.1 -32.4 -18.1 22.2 76 86 A L H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.914 110.9 43.9 -51.1 -45.4 -29.0 -19.1 23.5 77 87 A F H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.870 112.1 50.3 -73.9 -38.4 -28.9 -15.9 25.5 78 88 A D H X S+ 0 0 80 -4,-1.9 4,-3.0 -5,-0.2 -2,-0.2 0.935 112.3 48.8 -62.1 -45.9 -32.4 -16.1 26.8 79 89 A Q H X S+ 0 0 98 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.843 110.0 51.6 -65.2 -37.4 -31.9 -19.7 27.9 80 90 A A H >X S+ 0 0 1 -4,-1.8 4,-2.4 -5,-0.3 3,-0.6 0.989 113.0 44.0 -59.8 -60.6 -28.6 -18.8 29.6 81 91 A V H 3X S+ 0 0 43 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.900 113.7 52.2 -50.7 -46.2 -30.2 -15.9 31.6 82 92 A A H 3< S+ 0 0 86 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.829 113.7 43.6 -62.1 -33.7 -33.2 -18.2 32.4 83 93 A H H << S+ 0 0 100 -4,-1.8 -2,-0.2 -3,-0.6 -1,-0.2 0.951 127.4 23.7 -79.1 -49.4 -31.0 -20.9 33.8 84 94 A F H < S- 0 0 31 -4,-2.4 -2,-0.2 -5,-0.1 -3,-0.2 0.511 99.1-120.4 -97.9 -10.2 -28.5 -19.0 35.9 85 95 A G S < S+ 0 0 58 -4,-2.2 2,-0.3 -5,-0.4 -4,-0.1 0.030 83.8 15.3 96.9 -27.0 -30.5 -15.8 36.7 86 96 A H - 0 0 63 -6,-0.2 2,-0.4 47,-0.0 46,-0.1 -0.965 64.9-134.7-169.8 161.3 -28.0 -13.4 35.0 87 97 A L E + d 0 132A 0 44,-0.5 46,-1.7 -2,-0.3 -76,-0.2 -0.999 21.6 167.0-136.4 131.3 -25.0 -13.2 32.7 88 98 A D E + 0 0 14 -78,-2.4 49,-2.7 -2,-0.4 2,-0.4 0.762 65.1 40.3-109.5 -39.9 -21.8 -11.2 33.3 89 99 A I E -bd 11 137A 3 -79,-2.5 -77,-2.1 47,-0.2 2,-0.5 -0.954 56.0-174.5-124.5 129.2 -19.2 -12.4 30.7 90 100 A A E -bd 12 138A 1 47,-2.8 49,-2.6 -2,-0.4 2,-0.6 -0.964 3.5-169.3-127.3 118.7 -19.7 -13.3 27.1 91 101 A V E -bd 13 139A 3 -79,-3.3 -77,-2.2 -2,-0.5 2,-0.8 -0.922 8.4-157.8-104.6 119.7 -16.8 -14.8 25.0 92 102 A S + 0 0 2 47,-3.2 49,-0.4 -2,-0.6 -77,-0.1 -0.870 36.6 141.9 -95.7 107.1 -17.4 -15.0 21.3 93 103 A N + 0 0 20 -2,-0.8 -1,-0.2 -79,-0.3 -78,-0.1 0.676 22.2 115.8-118.8 -33.9 -15.0 -17.7 20.1 94 104 A S + 0 0 19 -73,-0.0 2,-0.3 22,-0.0 47,-0.1 -0.164 40.3 146.3 -48.6 130.3 -16.7 -19.8 17.4 95 105 A G - 0 0 26 -80,-0.1 2,-0.3 26,-0.0 18,-0.0 -0.978 35.6-144.5-157.1 165.3 -14.9 -19.5 14.0 96 106 A V - 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