==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 28-FEB-11 3QWI . COMPND 2 MOLECULE: 17BETA-HYDROXYSTEROID DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: COCHLIOBOLUS LUNATUS; . AUTHOR A.CASSETTA,D.LAMBA,I.KRASTANOVA,J.STOJAN,T.LANISNIK RIZNER,K . 1041 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35678.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 785 75.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 132 12.7 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 . 62 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 132 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 377 36.2 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 0 4 0 8 4 8 0 4 0 0 0 0 1 3 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 6 10 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 0 182 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 141.3 -13.0 -11.9 47.5 2 12 A I > - 0 0 65 5,-0.0 3,-1.9 0, 0.0 2,-0.2 -0.984 360.0-115.5-125.8 125.9 -10.0 -13.2 45.4 3 13 A P T 3 S+ 0 0 69 0, 0.0 3,-0.1 0, 0.0 523,-0.0 -0.393 100.8 17.5 -66.4 125.2 -8.3 -11.0 42.7 4 14 A G T 3 S+ 0 0 11 1,-0.4 2,-0.2 -2,-0.2 237,-0.1 0.320 102.5 119.0 95.8 -4.3 -8.7 -12.5 39.2 5 15 A R < - 0 0 46 -3,-1.9 238,-0.4 27,-0.1 -1,-0.4 -0.516 54.6-153.6 -96.4 163.5 -11.6 -14.7 40.3 6 16 A L > + 0 0 5 25,-3.5 3,-2.2 -2,-0.2 28,-0.2 -0.124 27.7 165.3-129.8 33.0 -15.1 -14.8 39.1 7 17 A D T 3 S+ 0 0 88 24,-0.3 26,-0.2 1,-0.3 3,-0.1 -0.348 73.9 12.1 -58.5 124.5 -17.0 -16.2 42.1 8 18 A G T 3 S+ 0 0 55 24,-0.8 2,-0.3 1,-0.3 -1,-0.3 0.424 101.6 123.0 85.8 1.6 -20.8 -15.6 41.7 9 19 A K < - 0 0 98 -3,-2.2 25,-2.4 23,-0.1 2,-0.4 -0.696 52.3-144.2 -96.4 148.7 -20.5 -14.6 38.0 10 20 A V E -a 34 0A 1 -2,-0.3 78,-2.6 23,-0.2 79,-1.9 -0.942 20.5-172.0-112.5 131.6 -22.2 -16.3 35.1 11 21 A A E -ab 35 89A 0 23,-2.9 25,-2.9 -2,-0.4 2,-0.4 -0.860 13.9-155.9-122.3 155.9 -20.4 -16.7 31.7 12 22 A L E -ab 36 90A 0 77,-2.4 79,-3.5 -2,-0.3 2,-0.4 -0.999 7.8-173.1-131.1 132.6 -21.3 -17.8 28.1 13 23 A V E > -ab 37 91A 0 23,-1.9 25,-2.0 -2,-0.4 3,-0.7 -0.983 18.3-138.6-126.8 121.9 -18.8 -19.1 25.6 14 24 A T T 3 S+ 0 0 0 77,-2.5 79,-0.2 -2,-0.4 25,-0.1 -0.587 87.5 6.9 -79.2 140.0 -19.8 -19.8 21.9 15 25 A G T 3 S+ 0 0 18 -2,-0.3 3,-0.5 78,-0.2 6,-0.4 0.915 81.1 148.0 55.0 49.0 -18.4 -23.0 20.4 16 26 A S < + 0 0 0 22,-2.4 23,-0.2 -3,-0.7 10,-0.1 0.271 41.3 94.1 -97.8 10.5 -17.0 -24.1 23.8 17 27 A G S S- 0 0 4 21,-0.8 2,-0.3 1,-0.1 -1,-0.2 0.674 99.7 -4.8 -71.8 -19.4 -17.4 -27.8 23.1 18 28 A R S >> S+ 0 0 125 -3,-0.5 4,-1.1 31,-0.0 3,-0.5 -0.964 106.2 19.5-161.8 173.6 -13.8 -28.1 21.8 19 29 A G H 3> S- 0 0 28 -2,-0.3 4,-1.4 1,-0.2 3,-0.1 -0.216 118.7 -15.3 62.9-143.7 -10.6 -26.2 20.9 20 30 A I H 3> S+ 0 0 28 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.897 136.5 57.6 -58.2 -46.8 -9.9 -22.8 22.3 21 31 A G H <> S+ 0 0 0 -3,-0.5 4,-2.7 -6,-0.4 -5,-0.2 0.876 104.4 52.8 -53.3 -43.6 -13.6 -22.3 23.3 22 32 A A H X S+ 0 0 15 -4,-1.1 4,-2.4 -7,-0.3 -1,-0.2 0.890 109.5 47.7 -59.3 -44.7 -13.4 -25.4 25.5 23 33 A A H X S+ 0 0 17 -4,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.896 111.9 50.7 -66.2 -39.9 -10.3 -24.2 27.3 24 34 A V H X S+ 0 0 1 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.939 111.4 47.7 -61.6 -48.3 -11.9 -20.8 27.9 25 35 A A H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.937 114.0 45.7 -57.9 -51.1 -15.1 -22.4 29.3 26 36 A V H X S+ 0 0 16 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.935 114.3 49.2 -59.0 -45.9 -13.1 -24.7 31.6 27 37 A H H X S+ 0 0 20 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.863 108.6 51.5 -64.4 -39.2 -10.9 -21.8 32.7 28 38 A L H <>S+ 0 0 1 -4,-2.7 5,-2.1 1,-0.2 4,-0.3 0.889 111.4 49.7 -63.7 -36.7 -13.8 -19.5 33.4 29 39 A G H ><5S+ 0 0 4 -4,-2.1 3,-1.2 -5,-0.2 -2,-0.2 0.882 106.9 53.7 -64.2 -42.6 -15.2 -22.4 35.5 30 40 A R H 3<5S+ 0 0 108 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.829 104.9 56.4 -60.3 -33.8 -11.9 -22.8 37.4 31 41 A L T 3<5S- 0 0 9 -4,-1.7 -25,-3.5 -5,-0.2 -24,-0.3 0.525 129.4 -95.1 -78.4 -8.2 -12.1 -19.0 38.2 32 42 A G T < 5S+ 0 0 13 -3,-1.2 -24,-0.8 1,-0.3 -3,-0.2 0.291 79.5 133.4 116.3 -9.4 -15.5 -19.5 39.9 33 43 A A < - 0 0 0 -5,-2.1 -1,-0.3 -26,-0.2 2,-0.3 -0.466 55.7-127.2 -74.4 140.4 -17.9 -18.6 37.1 34 44 A K E -a 10 0A 88 -25,-2.4 -23,-2.9 -28,-0.2 2,-0.4 -0.673 38.3-142.7 -74.5 143.4 -21.0 -20.7 36.3 35 45 A V E -ac 11 60A 0 24,-2.7 26,-1.8 -2,-0.3 2,-0.6 -0.947 22.7-154.5-128.0 128.7 -20.8 -21.5 32.6 36 46 A V E -ac 12 61A 0 -25,-2.9 -23,-1.9 -2,-0.4 2,-0.6 -0.865 25.4-154.0 -88.1 120.3 -23.2 -21.8 29.6 37 47 A V E -ac 13 62A 0 24,-3.7 26,-2.9 -2,-0.6 2,-0.4 -0.880 9.4-162.1-102.5 117.4 -21.4 -24.0 27.1 38 48 A N E + c 0 63A 1 -25,-2.0 -22,-2.4 -2,-0.6 -21,-0.8 -0.804 17.0 159.0-103.4 141.7 -22.5 -23.6 23.5 39 49 A Y E - c 0 64A 29 24,-1.1 26,-2.2 -2,-0.4 4,-0.0 -0.950 29.8-158.0-146.4 160.9 -21.9 -25.9 20.6 40 50 A A S S- 0 0 35 -2,-0.3 26,-0.1 24,-0.2 -1,-0.1 0.688 92.8 -6.2-106.2 -33.4 -23.5 -26.5 17.1 41 51 A N S S+ 0 0 142 24,-0.1 2,-1.7 1,-0.1 3,-0.2 0.593 107.8 87.6-135.2 -32.8 -22.5 -30.1 16.5 42 52 A S > + 0 0 31 1,-0.2 4,-2.0 2,-0.1 5,-0.1 -0.482 43.9 156.2 -85.2 72.2 -20.1 -31.4 19.2 43 53 A T H > S+ 0 0 52 -2,-1.7 4,-2.9 2,-0.2 5,-0.2 0.951 73.0 41.5 -60.9 -57.4 -22.7 -32.7 21.8 44 54 A K H > S+ 0 0 158 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.873 115.0 51.8 -64.0 -40.8 -20.6 -35.3 23.6 45 55 A D H > S+ 0 0 66 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.866 112.2 47.5 -61.3 -38.2 -17.6 -32.9 23.6 46 56 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.908 109.6 51.0 -69.8 -45.5 -19.8 -30.2 25.1 47 57 A E H X S+ 0 0 122 -4,-2.9 4,-2.1 1,-0.2 -2,-0.2 0.818 110.2 53.0 -57.9 -31.8 -21.3 -32.5 27.8 48 58 A K H X S+ 0 0 122 -4,-1.7 4,-1.7 -5,-0.2 -2,-0.2 0.873 106.9 49.2 -73.9 -39.9 -17.7 -33.4 28.6 49 59 A V H X S+ 0 0 11 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.887 109.6 53.8 -61.8 -41.7 -16.7 -29.7 29.0 50 60 A V H X S+ 0 0 12 -4,-2.4 4,-2.1 1,-0.2 3,-0.2 0.956 106.4 52.7 -54.6 -53.3 -19.8 -29.3 31.3 51 61 A S H X S+ 0 0 76 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.854 107.7 50.6 -50.3 -45.6 -18.5 -32.3 33.4 52 62 A E H X S+ 0 0 113 -4,-1.7 4,-1.4 2,-0.2 -1,-0.2 0.876 107.9 51.1 -66.2 -38.8 -15.1 -30.7 33.9 53 63 A I H <>S+ 0 0 0 -4,-1.9 5,-2.0 -3,-0.2 -1,-0.2 0.898 114.4 45.0 -64.1 -39.7 -16.5 -27.3 35.0 54 64 A K H ><5S+ 0 0 107 -4,-2.1 3,-1.8 3,-0.2 -2,-0.2 0.891 107.4 59.4 -66.7 -39.9 -18.7 -29.2 37.6 55 65 A A H 3<5S+ 0 0 86 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.766 102.3 53.1 -61.0 -30.1 -15.7 -31.3 38.5 56 66 A L T 3<5S- 0 0 79 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.506 129.5 -99.2 -79.5 -7.3 -13.9 -28.1 39.5 57 67 A G T < 5S+ 0 0 70 -3,-1.8 -3,-0.2 1,-0.3 2,-0.2 0.718 88.8 105.3 95.4 23.9 -16.9 -27.3 41.8 58 68 A S < - 0 0 23 -5,-2.0 2,-0.4 -6,-0.1 -1,-0.3 -0.447 67.3-107.3-112.1-169.2 -18.8 -24.8 39.6 59 69 A D + 0 0 60 -2,-0.2 -24,-2.7 -26,-0.1 2,-0.3 -0.973 35.4 169.9-124.4 146.8 -22.0 -25.2 37.5 60 70 A A E -c 35 0A 4 -2,-0.4 2,-0.3 -26,-0.2 -24,-0.2 -0.977 15.6-161.2-148.6 158.6 -22.4 -25.5 33.8 61 71 A I E -c 36 0A 49 -26,-1.8 -24,-3.7 -2,-0.3 2,-0.5 -0.987 18.0-133.2-139.2 144.0 -25.1 -26.3 31.1 62 72 A A E -c 37 0A 32 -2,-0.3 2,-0.5 -26,-0.2 -24,-0.2 -0.889 23.2-175.5 -99.7 123.8 -24.7 -27.3 27.5 63 73 A I E -c 38 0A 15 -26,-2.9 -24,-1.1 -2,-0.5 2,-0.5 -0.964 18.4-140.4-124.5 119.4 -27.0 -25.5 25.0 64 74 A K E +c 39 0A 131 -2,-0.5 2,-0.3 -26,-0.2 -24,-0.2 -0.638 37.5 149.7 -74.1 117.6 -27.1 -26.3 21.3 65 75 A A - 0 0 3 -26,-2.2 2,-0.8 -2,-0.5 -24,-0.1 -0.950 44.0-132.5-150.8 133.5 -27.3 -23.2 19.0 66 76 A D > - 0 0 56 -2,-0.3 3,-2.3 1,-0.1 6,-0.3 -0.759 16.6-154.4 -84.8 107.5 -26.1 -22.6 15.5 67 77 A I T 3 S+ 0 0 7 -2,-0.8 -1,-0.1 1,-0.3 56,-0.1 0.612 88.1 70.8 -66.9 -11.6 -24.4 -19.2 15.7 68 78 A R T 3 S+ 0 0 71 1,-0.1 2,-0.6 4,-0.0 -1,-0.3 0.756 89.4 73.4 -68.3 -25.0 -25.0 -18.5 12.0 69 79 A Q X> - 0 0 92 -3,-2.3 4,-1.6 1,-0.2 3,-0.6 -0.829 67.5-161.3 -97.7 115.4 -28.7 -18.1 12.9 70 80 A V H 3> S+ 0 0 2 -2,-0.6 4,-2.3 1,-0.3 5,-0.2 0.897 93.0 57.1 -64.8 -40.3 -29.6 -14.9 14.7 71 81 A P H 3> S+ 0 0 75 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.824 108.5 50.7 -57.6 -26.9 -32.9 -16.2 16.0 72 82 A E H <> S+ 0 0 63 -3,-0.6 4,-2.6 -6,-0.3 -2,-0.2 0.849 106.6 51.5 -78.7 -35.9 -30.8 -19.0 17.5 73 83 A I H X S+ 0 0 0 -4,-1.6 4,-2.2 -7,-0.2 -1,-0.2 0.882 111.5 49.1 -63.7 -40.3 -28.3 -16.6 19.2 74 84 A V H X S+ 0 0 39 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.964 112.9 46.3 -61.4 -52.9 -31.3 -14.8 20.7 75 85 A K H X S+ 0 0 113 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.872 111.1 53.5 -58.2 -41.1 -32.8 -18.1 22.0 76 86 A L H X S+ 0 0 1 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.920 112.3 43.7 -58.3 -47.2 -29.4 -19.1 23.3 77 87 A F H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.853 112.4 52.1 -70.5 -35.5 -29.1 -15.9 25.3 78 88 A D H X S+ 0 0 81 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.896 112.0 46.9 -63.6 -43.1 -32.7 -16.1 26.5 79 89 A Q H X S+ 0 0 96 -4,-2.4 4,-1.2 2,-0.2 -2,-0.2 0.824 107.9 55.7 -72.1 -33.0 -32.1 -19.6 27.8 80 90 A A H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 5,-0.4 0.953 112.3 42.5 -59.3 -51.3 -28.9 -18.8 29.5 81 91 A V H X S+ 0 0 41 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.923 111.6 53.4 -64.6 -46.3 -30.5 -16.0 31.5 82 92 A A H < S+ 0 0 89 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.751 114.8 43.5 -64.0 -23.9 -33.6 -18.1 32.3 83 93 A H H < S+ 0 0 96 -4,-1.2 -2,-0.2 -3,-0.3 -1,-0.2 0.934 127.0 24.0 -85.6 -52.9 -31.4 -20.9 33.7 84 94 A F H < S- 0 0 32 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.618 99.5-121.7 -92.4 -14.2 -28.8 -19.0 35.8 85 95 A G S < S+ 0 0 58 -4,-2.7 2,-0.3 -5,-0.4 -4,-0.1 -0.041 82.0 16.8 102.5 -30.9 -30.7 -15.8 36.5 86 96 A H - 0 0 68 -6,-0.2 2,-0.4 47,-0.0 -2,-0.1 -0.963 64.0-135.8-161.8 167.4 -28.3 -13.4 35.0 87 97 A L + 0 0 0 44,-0.4 46,-1.5 -2,-0.3 -76,-0.2 -0.986 21.7 166.2-140.2 129.0 -25.3 -13.2 32.6 88 98 A D + 0 0 11 -78,-2.6 49,-2.5 -2,-0.4 2,-0.4 0.742 64.8 40.7-108.6 -34.8 -22.1 -11.2 33.2 89 99 A I E -bd 11 137A 4 -79,-1.9 -77,-2.4 47,-0.2 2,-0.5 -0.976 54.7-173.4-129.4 126.6 -19.6 -12.4 30.6 90 100 A A E -bd 12 138A 1 47,-2.9 49,-2.7 -2,-0.4 2,-0.6 -0.975 3.2-170.4-122.5 122.7 -19.9 -13.3 27.0 91 101 A V E -bd 13 139A 2 -79,-3.5 -77,-2.5 -2,-0.5 2,-0.8 -0.941 9.2-156.8-111.8 113.2 -17.1 -14.8 25.0 92 102 A S + 0 0 2 47,-3.3 -77,-0.1 -2,-0.6 -79,-0.1 -0.820 36.6 141.7 -88.4 111.1 -17.6 -15.0 21.2 93 103 A N + 0 0 22 -2,-0.8 -1,-0.2 -79,-0.2 -78,-0.2 0.685 23.1 114.1-125.0 -35.7 -15.3 -17.8 20.1 94 104 A S + 0 0 21 -80,-0.1 2,-0.3 -73,-0.0 47,-0.1 -0.141 40.7 141.2 -45.8 133.9 -17.0 -19.9 17.3 95 105 A G - 0 0 27 -80,-0.1 2,-0.3 25,-0.0 18,-0.1 -0.969 37.7-141.2-168.7 160.8 -15.3 -19.5 14.0 96 106 A V - 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