==== 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 11-JUN-12 4FJ2 . COMPND 2 MOLECULE: 17BETA-HYDROXYSTEROID DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: COCHLIOBOLUS LUNATUS; . AUTHOR A.CASSETTA,D.LAMBA,I.KRASTANOVA . 1039 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34653.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 771 74.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 128 12.3 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 . 57 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 123 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 387 37.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 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 1 0 0 4 3 8 4 8 0 4 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 8 8 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 0 178 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 140.6 -12.7 -22.8 47.2 2 12 A I > - 0 0 87 5,-0.0 3,-1.8 1,-0.0 2,-0.4 -0.888 360.0 -81.6-119.0 151.8 -9.4 -24.0 45.6 3 13 A P T 3 S- 0 0 63 0, 0.0 522,-0.0 0, 0.0 239,-0.0 -0.333 111.5 -4.2 -53.3 107.7 -7.2 -22.5 42.8 4 14 A G T 3 S+ 0 0 18 -2,-0.4 2,-0.1 1,-0.3 237,-0.1 0.481 98.7 137.0 90.3 5.8 -8.6 -23.3 39.3 5 15 A R < - 0 0 76 -3,-1.8 238,-0.4 1,-0.1 -1,-0.3 -0.415 46.1-153.7 -88.3 164.1 -11.5 -25.6 40.5 6 16 A L > + 0 0 5 25,-3.3 3,-2.4 22,-0.2 28,-0.2 -0.035 30.5 160.5-125.4 27.7 -15.0 -25.6 39.3 7 17 A D T 3 S+ 0 0 80 24,-0.4 26,-0.2 1,-0.3 3,-0.1 -0.290 73.1 16.4 -58.7 132.4 -16.9 -26.9 42.4 8 18 A G T 3 S+ 0 0 57 24,-0.7 -1,-0.3 1,-0.3 2,-0.2 0.280 103.4 118.0 87.7 -9.7 -20.6 -26.1 42.1 9 19 A K < - 0 0 98 -3,-2.4 25,-2.6 23,-0.1 2,-0.4 -0.544 54.1-146.1 -92.1 156.7 -20.4 -25.4 38.4 10 20 A V E -a 34 0A 2 23,-0.2 78,-2.6 -2,-0.2 79,-2.1 -0.988 19.4-172.9-122.8 127.3 -22.1 -27.1 35.5 11 21 A A E -ab 35 89A 0 23,-3.3 25,-2.6 -2,-0.4 2,-0.4 -0.867 12.5-156.7-120.1 155.3 -20.3 -27.5 32.2 12 22 A L E -ab 36 90A 0 77,-2.0 79,-3.4 -2,-0.3 2,-0.4 -0.995 6.9-170.0-129.0 136.5 -21.3 -28.7 28.7 13 23 A V E > -ab 37 91A 0 23,-2.2 25,-2.1 -2,-0.4 3,-0.8 -0.978 17.1-138.5-129.9 119.8 -18.8 -30.0 26.0 14 24 A T T 3 S+ 0 0 0 77,-2.4 79,-0.1 -2,-0.4 25,-0.1 -0.496 87.4 8.1 -73.8 141.8 -19.9 -30.7 22.5 15 25 A G T > S+ 0 0 19 -2,-0.2 3,-0.5 78,-0.1 6,-0.4 0.874 80.4 147.5 55.6 47.2 -18.4 -33.9 21.0 16 26 A S T < + 0 0 0 22,-2.3 23,-0.2 -3,-0.8 -1,-0.1 0.131 41.0 93.8-102.9 21.1 -17.0 -35.1 24.2 17 27 A G T 3 S- 0 0 6 21,-0.5 2,-0.3 1,-0.1 -1,-0.2 0.769 101.1 -7.1 -75.2 -27.4 -17.4 -38.8 23.6 18 28 A R S X> S+ 0 0 123 -3,-0.5 4,-1.1 28,-0.0 3,-0.5 -0.938 105.9 24.5-157.7 175.8 -13.9 -39.0 22.2 19 29 A G H 3> S- 0 0 28 -2,-0.3 4,-1.5 1,-0.2 3,-0.3 -0.218 118.2 -17.2 62.6-145.6 -10.7 -37.1 21.2 20 30 A I H 3> S+ 0 0 26 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.907 136.5 57.8 -60.8 -46.4 -10.1 -33.7 22.7 21 31 A G H <> S+ 0 0 0 -3,-0.5 4,-3.0 -6,-0.4 -5,-0.3 0.876 103.6 52.6 -52.6 -42.7 -13.7 -33.2 23.9 22 32 A A H X S+ 0 0 15 -4,-1.1 4,-2.4 -7,-0.3 -1,-0.2 0.918 110.6 47.1 -62.1 -44.3 -13.5 -36.4 26.0 23 33 A A H X S+ 0 0 17 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.904 113.1 49.5 -65.0 -39.0 -10.3 -35.2 27.7 24 34 A V H X S+ 0 0 2 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.954 111.4 49.7 -62.2 -47.6 -11.9 -31.7 28.3 25 35 A A H X S+ 0 0 0 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.925 112.3 45.0 -57.1 -52.7 -15.1 -33.3 29.8 26 36 A V H X S+ 0 0 9 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.920 114.1 51.4 -59.7 -41.9 -13.3 -35.6 32.2 27 37 A H H X S+ 0 0 21 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.867 106.1 52.2 -67.0 -38.9 -11.0 -32.8 33.2 28 38 A L H <>S+ 0 0 1 -4,-2.7 5,-2.4 2,-0.2 4,-0.3 0.898 112.2 48.4 -62.8 -38.4 -13.9 -30.4 33.9 29 39 A G H ><5S+ 0 0 3 -4,-2.0 3,-1.7 -5,-0.2 -2,-0.2 0.926 108.1 53.2 -62.5 -46.7 -15.3 -33.1 36.1 30 40 A R H 3<5S+ 0 0 112 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.875 105.5 55.1 -56.3 -37.8 -11.9 -33.6 37.8 31 41 A L T 3<5S- 0 0 26 -4,-2.1 -25,-3.3 -5,-0.2 -24,-0.4 0.557 131.0 -96.9 -75.3 -8.4 -11.9 -29.9 38.6 32 42 A G T < 5S+ 0 0 13 -3,-1.7 -24,-0.7 1,-0.3 -3,-0.2 0.286 78.4 134.2 116.4 -5.9 -15.3 -30.4 40.2 33 43 A A < - 0 0 0 -5,-2.4 2,-0.4 -26,-0.2 -1,-0.3 -0.382 56.8-123.5 -71.6 149.9 -17.9 -29.4 37.6 34 44 A K E -a 10 0A 89 -25,-2.6 -23,-3.3 -28,-0.2 2,-0.4 -0.765 39.8-144.4 -81.2 140.4 -20.9 -31.5 36.8 35 45 A V E -ac 11 60A 0 24,-2.4 26,-1.8 -2,-0.4 2,-0.6 -0.932 22.2-154.0-124.9 132.8 -20.7 -32.3 33.0 36 46 A V E -ac 12 61A 0 -25,-2.6 -23,-2.2 -2,-0.4 2,-0.8 -0.915 22.5-155.0 -93.7 118.7 -23.1 -32.6 30.1 37 47 A V E -ac 13 62A 0 24,-3.3 26,-2.3 -2,-0.6 2,-0.3 -0.839 10.6-162.7-101.1 101.9 -21.3 -34.9 27.6 38 48 A N E + c 0 63A 1 -25,-2.1 -22,-2.3 -2,-0.8 -21,-0.5 -0.642 15.6 164.1 -88.3 142.6 -22.6 -34.3 24.1 39 49 A Y E - c 0 64A 30 24,-1.4 26,-2.7 -2,-0.3 4,-0.0 -0.953 30.6-160.0-144.4 165.6 -22.2 -36.8 21.3 40 50 A A S S- 0 0 37 -2,-0.3 26,-0.1 24,-0.2 -1,-0.1 0.670 91.0 -9.7-112.3 -36.8 -23.6 -37.4 17.8 41 51 A N S S+ 0 0 139 24,-0.1 2,-2.2 1,-0.1 3,-0.3 0.586 107.5 87.9-132.9 -33.7 -22.6 -41.1 17.2 42 52 A S > + 0 0 27 1,-0.2 4,-2.8 2,-0.1 5,-0.2 -0.407 43.2 155.3 -81.1 65.5 -20.2 -42.4 19.8 43 53 A T H > S+ 0 0 65 -2,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.938 72.5 46.8 -57.9 -52.1 -22.8 -43.6 22.4 44 54 A K H > S+ 0 0 169 -3,-0.3 4,-1.8 1,-0.2 -1,-0.2 0.913 114.4 47.3 -60.5 -44.4 -20.6 -46.2 24.0 45 55 A D H > S+ 0 0 58 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.909 109.0 54.8 -64.2 -41.6 -17.6 -43.7 24.3 46 56 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.883 108.3 49.4 -57.0 -41.4 -19.9 -41.0 25.7 47 57 A E H X S+ 0 0 87 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.843 107.0 54.3 -70.8 -32.7 -21.0 -43.4 28.4 48 58 A K H X S+ 0 0 120 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.929 109.5 48.6 -61.2 -45.4 -17.5 -44.3 29.3 49 59 A V H X S+ 0 0 6 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.949 110.1 51.0 -61.1 -47.6 -16.7 -40.6 29.7 50 60 A V H X S+ 0 0 2 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.936 111.3 49.3 -51.5 -50.7 -19.8 -40.1 31.9 51 61 A S H X S+ 0 0 71 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.878 108.1 52.3 -57.1 -46.5 -18.7 -43.1 34.1 52 62 A E H X S+ 0 0 100 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.901 109.6 50.2 -57.2 -41.5 -15.1 -41.7 34.4 53 63 A I H <>S+ 0 0 0 -4,-2.2 5,-2.1 2,-0.2 -2,-0.2 0.899 112.3 46.3 -67.0 -40.0 -16.6 -38.4 35.6 54 64 A K H ><5S+ 0 0 111 -4,-2.3 3,-1.7 1,-0.2 -2,-0.2 0.907 110.1 55.0 -65.2 -42.0 -18.8 -40.2 38.2 55 65 A A H 3<5S+ 0 0 87 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.873 102.5 54.9 -61.0 -40.4 -15.9 -42.3 39.3 56 66 A L T 3<5S- 0 0 62 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.423 129.3 -97.0 -78.8 8.2 -13.8 -39.3 40.0 57 67 A G T < 5S+ 0 0 70 -3,-1.7 -3,-0.2 1,-0.3 2,-0.1 0.521 90.7 98.7 100.9 5.8 -16.7 -38.0 42.3 58 68 A S < - 0 0 22 -5,-2.1 -1,-0.3 -25,-0.0 2,-0.3 -0.412 67.1-109.7-109.3-170.3 -18.6 -35.7 40.1 59 69 A D + 0 0 55 -26,-0.2 -24,-2.4 -2,-0.1 2,-0.3 -0.900 33.7 167.3-125.3 154.5 -21.8 -36.1 38.1 60 70 A A E -c 35 0A 1 -2,-0.3 2,-0.3 -26,-0.2 -24,-0.2 -0.992 19.1-154.6-160.7 159.9 -22.5 -36.2 34.4 61 71 A I E -c 36 0A 53 -26,-1.8 -24,-3.3 -2,-0.3 2,-0.5 -0.995 18.0-134.4-140.4 140.5 -25.1 -37.1 31.7 62 72 A A E -c 37 0A 15 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.835 24.9-174.8 -93.4 128.7 -24.6 -38.1 28.1 63 73 A I E -c 38 0A 15 -26,-2.3 -24,-1.4 -2,-0.5 2,-0.3 -0.974 17.6-139.4-131.0 121.5 -26.9 -36.3 25.6 64 74 A K E +c 39 0A 138 -2,-0.4 2,-0.3 -26,-0.2 -24,-0.2 -0.584 36.9 147.8 -76.5 131.3 -27.1 -37.1 21.9 65 75 A A - 0 0 3 -26,-2.7 2,-0.9 -2,-0.3 -24,-0.1 -0.841 45.1-131.4-166.3 131.1 -27.4 -34.1 19.5 66 76 A D > - 0 0 52 -2,-0.3 3,-2.3 1,-0.1 6,-0.3 -0.727 18.0-154.9 -83.5 105.6 -26.2 -33.4 16.0 67 77 A I T 3 S+ 0 0 5 -2,-0.9 -1,-0.1 1,-0.3 56,-0.1 0.641 88.9 70.2 -64.6 -9.7 -24.5 -30.0 16.3 68 78 A R T 3 S+ 0 0 68 1,-0.1 2,-0.9 4,-0.0 -1,-0.3 0.784 88.3 74.0 -71.0 -25.3 -25.1 -29.3 12.6 69 79 A Q X> - 0 0 92 -3,-2.3 4,-1.5 1,-0.2 3,-1.0 -0.792 68.9-161.8 -95.5 105.0 -28.8 -29.0 13.5 70 80 A V H 3> S+ 0 0 3 -2,-0.9 4,-2.3 1,-0.3 3,-0.4 0.885 91.8 57.5 -52.7 -42.7 -29.5 -25.7 15.3 71 81 A P H 3> S+ 0 0 70 0, 0.0 4,-2.0 0, 0.0 -1,-0.3 0.866 106.6 50.3 -59.5 -30.8 -32.8 -27.0 16.6 72 82 A E H <> S+ 0 0 76 -3,-1.0 4,-2.5 -6,-0.3 -2,-0.2 0.794 106.7 54.5 -74.1 -27.3 -30.9 -29.9 18.2 73 83 A I H X S+ 0 0 0 -4,-1.5 4,-2.1 -3,-0.4 -1,-0.2 0.917 108.1 49.4 -69.5 -43.4 -28.4 -27.4 19.8 74 84 A V H X S+ 0 0 40 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.965 114.2 45.2 -54.9 -54.6 -31.3 -25.5 21.4 75 85 A K H X S+ 0 0 129 -4,-2.0 4,-2.8 1,-0.2 5,-0.2 0.875 108.7 56.7 -58.2 -44.6 -32.7 -28.8 22.7 76 86 A L H X S+ 0 0 1 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.932 111.6 43.0 -52.9 -46.7 -29.3 -29.9 23.9 77 87 A F H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.898 112.3 52.1 -70.6 -41.4 -29.0 -26.7 26.0 78 88 A D H X S+ 0 0 79 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.908 111.1 48.5 -58.3 -43.9 -32.6 -26.9 27.3 79 89 A Q H X S+ 0 0 97 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.856 108.8 54.6 -66.4 -35.3 -32.0 -30.5 28.4 80 90 A A H X S+ 0 0 0 -4,-1.8 4,-2.4 -5,-0.2 5,-0.3 0.966 113.4 40.1 -58.9 -54.3 -28.7 -29.5 30.1 81 91 A V H X S+ 0 0 38 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.873 113.8 54.4 -66.2 -38.3 -30.4 -26.8 32.2 82 92 A A H < S+ 0 0 85 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.876 114.0 42.1 -64.1 -36.8 -33.4 -28.9 32.9 83 93 A H H < S+ 0 0 104 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.938 128.9 23.7 -76.3 -49.2 -31.2 -31.7 34.2 84 94 A F H < S- 0 0 31 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.552 99.9-121.1-100.0 -11.9 -28.7 -29.9 36.3 85 95 A G S < S+ 0 0 56 -4,-2.3 2,-0.3 -5,-0.3 -4,-0.1 -0.088 82.5 15.5 100.7 -33.3 -30.7 -26.7 37.1 86 96 A H - 0 0 67 -6,-0.2 2,-0.4 47,-0.0 -2,-0.1 -0.947 65.5-133.3-160.8 173.1 -28.3 -24.2 35.5 87 97 A L + 0 0 0 44,-0.5 46,-2.3 -2,-0.3 -76,-0.2 -0.987 22.1 166.0-143.7 127.4 -25.3 -24.0 33.2 88 98 A D + 0 0 9 -78,-2.6 49,-2.4 -2,-0.4 2,-0.4 0.721 65.4 41.0-109.1 -31.8 -22.0 -22.1 33.7 89 99 A I E -bd 11 137A 2 -79,-2.1 -77,-2.0 47,-0.2 2,-0.4 -0.971 52.5-176.3-133.4 131.9 -19.6 -23.4 31.1 90 100 A A E -bd 12 138A 0 47,-2.3 49,-2.3 -2,-0.4 2,-0.6 -0.977 4.3-170.4-131.3 117.2 -19.9 -24.3 27.4 91 101 A V E -bd 13 139A 1 -79,-3.4 -77,-2.4 -2,-0.4 2,-0.7 -0.957 9.6-156.2-107.1 121.9 -17.1 -25.8 25.5 92 102 A S + 0 0 1 47,-3.6 49,-0.2 -2,-0.6 -77,-0.1 -0.884 35.5 143.9 -98.8 112.4 -17.7 -26.0 21.8 93 103 A N + 0 0 23 -2,-0.7 -1,-0.2 -79,-0.1 -78,-0.1 0.632 22.6 117.3-123.8 -31.7 -15.4 -28.7 20.5 94 104 A S + 0 0 17 26,-0.0 2,-0.3 -73,-0.0 47,-0.2 -0.124 37.7 138.5 -51.2 136.8 -17.1 -30.7 17.8 95 105 A G - 0 0 25 -80,-0.1 2,-0.3 25,-0.0 18,-0.1 -0.965 37.5-144.9-170.2 160.4 -15.4 -30.4 14.4 96 106 A V - 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