==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 16-JAN-13 4IS3 . COMPND 2 MOLECULE: BILE ACID 3-ALPHA HYDROXYSTEROID DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM SCINDENS; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 997 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35907.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 744 74.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 132 13.2 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 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 110 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 380 38.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 2.0 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 6 0 0 0 0 2 2 4 8 0 8 4 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 8 8 4 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 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 1 A X 0 0 126 0, 0.0 29,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 120.9 11.0 -13.3 24.2 2 2 A N > + 0 0 86 1,-0.1 3,-1.3 28,-0.1 27,-0.1 -0.514 360.0 157.7-138.9 63.9 8.4 -12.0 26.8 3 3 A L T 3 S+ 0 0 15 1,-0.3 228,-0.5 227,-0.1 229,-0.2 0.729 81.0 35.0 -62.7 -27.0 9.3 -8.4 27.4 4 4 A V T > S+ 0 0 0 25,-1.0 3,-1.8 22,-0.2 -1,-0.3 -0.188 83.4 172.9-123.2 39.6 5.8 -7.4 28.7 5 5 A Q T < S- 0 0 88 -3,-1.3 26,-0.2 1,-0.3 25,-0.2 -0.265 70.8 -6.1 -55.3 126.9 4.9 -10.7 30.5 6 6 A D T 3 S+ 0 0 103 24,-2.6 2,-0.5 1,-0.2 -1,-0.3 0.548 93.2 146.9 63.3 15.3 1.6 -10.5 32.5 7 7 A K < - 0 0 35 -3,-1.8 25,-2.6 19,-0.1 2,-0.6 -0.724 49.0-134.5 -84.5 125.0 1.2 -6.7 31.8 8 8 A V E -a 32 0A 4 -2,-0.5 80,-2.5 23,-0.2 79,-1.9 -0.725 35.6-172.0 -79.4 113.2 -2.4 -5.6 31.4 9 9 A T E -ab 33 88A 0 23,-3.3 25,-2.1 -2,-0.6 2,-0.4 -0.935 23.4-164.9-121.2 135.5 -2.3 -3.4 28.3 10 10 A I E -ab 34 89A 0 78,-2.2 80,-2.6 -2,-0.4 2,-0.5 -0.970 8.7-167.5-113.0 130.0 -4.8 -1.1 26.5 11 11 A I E > -ab 35 90A 0 23,-2.4 25,-2.4 -2,-0.4 3,-0.8 -0.957 9.0-152.4-119.1 110.4 -4.0 -0.0 22.9 12 12 A T T 3 S+ 0 0 5 78,-2.9 80,-0.4 -2,-0.5 25,-0.1 -0.541 88.4 20.8 -76.1 146.0 -6.1 2.9 21.5 13 13 A G T 3 S+ 0 0 16 79,-0.2 6,-0.5 23,-0.2 3,-0.5 0.877 83.4 143.8 60.6 38.0 -6.3 2.6 17.7 14 14 A G < + 0 0 0 22,-2.1 23,-0.2 -3,-0.8 -1,-0.1 0.219 44.1 85.4 -91.7 13.1 -5.5 -1.1 18.0 15 15 A T S S- 0 0 13 21,-0.5 2,-0.3 1,-0.1 -1,-0.2 0.689 101.7 -3.4 -90.4 -19.5 -7.8 -2.2 15.2 16 16 A R S >> S+ 0 0 117 -3,-0.5 4,-1.1 30,-0.0 3,-0.7 -0.938 106.2 14.5-158.1 175.2 -5.3 -1.5 12.3 17 17 A G H 3> S- 0 0 25 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 -0.216 121.0 -8.2 59.8-134.8 -1.8 -0.2 11.4 18 18 A I H 3> S+ 0 0 25 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.891 136.6 53.7 -61.0 -48.1 0.8 0.3 14.2 19 19 A G H <> S+ 0 0 0 -3,-0.7 4,-2.0 -6,-0.5 -5,-0.2 0.864 110.7 45.7 -57.2 -41.6 -1.8 -0.3 17.0 20 20 A F H X S+ 0 0 27 -4,-1.1 4,-1.9 -7,-0.3 -1,-0.2 0.894 111.7 51.2 -70.7 -41.2 -2.8 -3.7 15.5 21 21 A A H X S+ 0 0 6 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.882 111.2 50.0 -61.7 -36.7 0.9 -4.7 14.9 22 22 A A H X S+ 0 0 0 -4,-2.4 4,-3.2 2,-0.2 5,-0.2 0.889 104.9 57.1 -68.3 -39.5 1.4 -3.8 18.6 23 23 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.936 111.9 42.4 -54.5 -49.4 -1.6 -5.9 19.7 24 24 A K H X S+ 0 0 61 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.923 116.5 45.9 -62.4 -51.6 0.1 -9.0 18.1 25 25 A I H X S+ 0 0 18 -4,-2.2 4,-1.1 2,-0.2 -2,-0.2 0.868 113.8 50.1 -64.0 -38.1 3.6 -8.3 19.3 26 26 A F H <>S+ 0 0 0 -4,-3.2 5,-2.4 2,-0.2 3,-0.4 0.922 111.8 47.2 -68.4 -40.9 2.3 -7.6 22.9 27 27 A I H ><5S+ 0 0 17 -4,-2.3 3,-1.7 -5,-0.2 -2,-0.2 0.929 110.9 53.2 -63.1 -44.3 0.3 -10.9 22.9 28 28 A D H 3<5S+ 0 0 95 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.763 108.5 51.6 -57.9 -29.2 3.5 -12.7 21.6 29 29 A N T 3<5S- 0 0 12 -4,-1.1 -25,-1.0 -3,-0.4 -1,-0.3 0.135 125.8 -95.6-101.2 19.8 5.4 -11.2 24.5 30 30 A G T < 5S+ 0 0 21 -3,-1.7 -24,-2.6 1,-0.2 -3,-0.2 0.526 74.8 141.2 83.2 10.1 3.0 -12.3 27.3 31 31 A A < - 0 0 4 -5,-2.4 2,-0.7 -26,-0.2 -1,-0.2 -0.404 54.6-125.1 -79.8 160.3 0.8 -9.2 27.8 32 32 A K E -a 8 0A 52 -25,-2.6 -23,-3.3 -28,-0.2 2,-0.4 -0.945 40.6-156.2-102.2 107.2 -3.0 -9.2 28.4 33 33 A V E +a 9 0A 0 -2,-0.7 27,-0.8 25,-0.2 2,-0.3 -0.772 25.0 176.1-102.5 138.4 -4.2 -7.0 25.6 34 34 A S E -ac 10 60A 0 -25,-2.1 -23,-2.4 -2,-0.4 2,-0.3 -0.971 18.1-155.6-126.9 139.2 -7.4 -4.8 25.1 35 35 A I E -ac 11 61A 0 25,-2.6 27,-1.8 -2,-0.3 2,-0.3 -0.907 8.1-153.9-121.5 150.9 -7.9 -2.6 22.0 36 36 A F E - c 0 62A 2 -25,-2.4 -22,-2.1 -2,-0.3 -21,-0.5 -0.904 16.4-179.8-114.8 149.2 -9.9 0.5 21.2 37 37 A G - 0 0 7 25,-1.7 3,-0.0 -2,-0.3 6,-0.0 -0.910 39.6-111.3-140.7 165.0 -11.2 1.5 17.7 38 38 A E S S+ 0 0 141 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.930 100.3 22.2 -65.9 -44.9 -13.1 4.3 16.2 39 39 A T S > S- 0 0 60 1,-0.1 4,-1.7 23,-0.1 5,-0.1 -0.828 75.6-120.2-121.3 159.9 -16.2 2.2 15.4 40 40 A Q H > S+ 0 0 101 -2,-0.3 4,-2.9 1,-0.2 5,-0.1 0.846 114.5 59.3 -63.7 -35.7 -17.7 -1.1 16.7 41 41 A E H > S+ 0 0 155 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.902 106.1 46.5 -59.8 -45.6 -17.4 -2.6 13.2 42 42 A E H > S+ 0 0 50 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.888 112.8 50.7 -63.2 -41.5 -13.6 -1.9 13.2 43 43 A V H X S+ 0 0 0 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.935 110.5 48.6 -62.0 -48.2 -13.3 -3.5 16.7 44 44 A D H X S+ 0 0 87 -4,-2.9 4,-2.1 1,-0.2 -2,-0.2 0.911 111.7 49.8 -59.9 -44.2 -15.3 -6.6 15.5 45 45 A T H X S+ 0 0 74 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.918 114.2 44.2 -59.8 -49.5 -13.1 -7.0 12.4 46 46 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.895 112.3 51.5 -65.4 -42.0 -9.8 -6.8 14.5 47 47 A L H X S+ 0 0 45 -4,-2.8 4,-1.6 1,-0.2 -1,-0.2 0.886 111.1 48.8 -63.2 -37.3 -11.1 -9.1 17.3 48 48 A A H X S+ 0 0 63 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.875 111.2 49.9 -68.6 -38.9 -12.0 -11.7 14.6 49 49 A Q H X S+ 0 0 89 -4,-1.9 4,-1.6 1,-0.2 -2,-0.2 0.914 112.7 47.0 -64.9 -42.4 -8.5 -11.3 13.0 50 50 A L H X S+ 0 0 3 -4,-2.5 4,-3.0 1,-0.2 -2,-0.2 0.778 108.3 56.0 -70.6 -27.8 -6.9 -11.8 16.4 51 51 A K H < S+ 0 0 102 -4,-1.6 -1,-0.2 2,-0.2 -2,-0.2 0.857 106.9 49.6 -73.9 -32.0 -9.1 -14.9 17.1 52 52 A E H < S+ 0 0 177 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.889 118.9 38.8 -70.0 -39.3 -7.8 -16.5 13.9 53 53 A L H < S+ 0 0 89 -4,-1.6 -2,-0.2 1,-0.3 -3,-0.2 0.887 133.3 23.5 -76.0 -44.0 -4.2 -15.8 14.9 54 54 A Y >< + 0 0 45 -4,-3.0 3,-1.1 3,-0.1 -1,-0.3 -0.779 68.5 174.6-126.0 82.4 -4.6 -16.5 18.7 55 55 A P T 3 S+ 0 0 84 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.754 81.9 44.5 -63.7 -26.3 -7.7 -18.9 19.1 56 56 A E T 3 S+ 0 0 189 2,-0.1 2,-0.5 0, 0.0 -5,-0.1 0.460 94.5 98.5 -95.9 -3.4 -7.2 -19.4 22.9 57 57 A E < - 0 0 54 -3,-1.1 2,-0.5 -7,-0.2 -3,-0.1 -0.752 62.8-146.6 -94.9 128.3 -6.5 -15.7 23.7 58 58 A E - 0 0 87 -2,-0.5 2,-0.4 -24,-0.0 -25,-0.2 -0.791 19.1-179.0 -90.7 124.0 -9.3 -13.4 25.0 59 59 A V - 0 0 19 -2,-0.5 2,-0.3 -27,-0.1 -25,-0.2 -0.999 17.7-142.2-125.0 124.4 -8.9 -9.8 23.7 60 60 A L E -c 34 0A 34 -27,-0.8 -25,-2.6 -2,-0.4 2,-0.4 -0.652 16.7-161.8 -85.9 146.6 -11.5 -7.1 24.9 61 61 A G E +c 35 0A 17 -2,-0.3 2,-0.3 -27,-0.2 -25,-0.2 -0.994 12.4 171.7-133.5 137.8 -12.6 -4.5 22.4 62 62 A F E -c 36 0A 25 -27,-1.8 -25,-1.7 -2,-0.4 -23,-0.1 -0.967 24.0-155.7-140.1 155.5 -14.3 -1.1 22.9 63 63 A A + 0 0 34 -2,-0.3 -23,-0.1 -27,-0.2 -27,-0.1 -0.392 29.9 168.4-127.2 56.1 -15.2 1.9 20.7 64 64 A P - 0 0 18 0, 0.0 2,-0.7 0, 0.0 8,-0.1 -0.400 47.4-104.8 -71.9 150.9 -15.3 5.0 23.1 65 65 A D > - 0 0 91 1,-0.2 3,-1.6 -2,-0.1 7,-0.3 -0.644 31.1-153.1 -67.9 109.0 -15.5 8.6 21.9 66 66 A L T 3 S+ 0 0 26 -2,-0.7 56,-0.2 1,-0.3 -1,-0.2 0.691 91.4 62.4 -64.3 -18.3 -11.9 9.6 22.6 67 67 A T T 3 S+ 0 0 41 1,-0.1 2,-0.6 55,-0.1 -1,-0.3 0.620 93.5 73.8 -80.5 -15.0 -13.0 13.3 23.0 68 68 A S <> - 0 0 35 -3,-1.6 4,-2.0 1,-0.1 5,-0.2 -0.904 64.3-164.7-103.8 113.7 -15.2 12.3 26.0 69 69 A R H > S+ 0 0 27 -2,-0.6 4,-2.8 1,-0.2 -1,-0.1 0.850 92.3 54.8 -65.4 -33.0 -13.3 11.5 29.2 70 70 A D H > S+ 0 0 124 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.895 108.8 47.8 -66.0 -39.6 -16.4 9.8 30.7 71 71 A A H > S+ 0 0 31 -6,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.884 114.5 45.8 -67.6 -39.3 -16.6 7.4 27.6 72 72 A V H X S+ 0 0 0 -4,-2.0 4,-3.1 -7,-0.3 5,-0.2 0.913 112.3 51.9 -68.3 -42.6 -12.8 6.6 27.8 73 73 A X H X S+ 0 0 52 -4,-2.8 4,-3.1 1,-0.2 -2,-0.2 0.895 106.2 54.1 -61.3 -40.9 -13.2 6.1 31.7 74 74 A A H X S+ 0 0 60 -4,-2.2 4,-1.3 2,-0.2 -1,-0.2 0.922 115.2 39.6 -59.8 -44.1 -16.1 3.6 31.1 75 75 A A H X S+ 0 0 5 -4,-1.6 4,-1.4 2,-0.2 3,-0.2 0.933 118.1 46.1 -71.8 -47.7 -13.9 1.5 28.7 76 76 A V H X S+ 0 0 0 -4,-3.1 4,-2.3 1,-0.2 3,-0.2 0.918 111.3 55.4 -60.1 -44.0 -10.6 1.8 30.7 77 77 A G H X S+ 0 0 19 -4,-3.1 4,-2.1 -5,-0.2 -1,-0.2 0.818 103.6 53.5 -56.7 -39.5 -12.6 1.0 33.9 78 78 A Q H X S+ 0 0 107 -4,-1.3 4,-2.0 -3,-0.2 -1,-0.2 0.879 110.2 46.9 -65.3 -40.5 -14.0 -2.3 32.4 79 79 A V H X S+ 0 0 0 -4,-1.4 4,-2.0 -3,-0.2 6,-0.3 0.949 114.5 46.6 -64.5 -49.6 -10.4 -3.5 31.6 80 80 A A H X S+ 0 0 17 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.831 112.9 51.1 -62.9 -35.0 -9.2 -2.5 35.1 81 81 A Q H < S+ 0 0 168 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.871 109.9 49.3 -68.2 -42.7 -12.3 -4.2 36.7 82 82 A K H < S+ 0 0 104 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.873 126.7 23.6 -66.8 -41.3 -11.7 -7.5 34.7 83 83 A Y H < S- 0 0 51 -4,-2.0 -2,-0.2 2,-0.3 -1,-0.2 0.464 99.8-122.6-108.2 -1.9 -7.9 -7.9 35.6 84 84 A G S < S+ 0 0 69 -4,-1.5 2,-0.3 -5,-0.2 -3,-0.2 0.433 84.3 40.4 77.5 0.4 -7.8 -5.8 38.8 85 85 A R - 0 0 112 -6,-0.3 2,-0.4 -5,-0.1 -2,-0.3 -0.972 65.3-135.0-164.9 169.5 -5.1 -3.5 37.4 86 86 A L + 0 0 7 44,-0.4 -77,-0.1 -2,-0.3 3,-0.1 -0.972 22.9 168.8-137.5 115.1 -3.8 -1.5 34.4 87 87 A D + 0 0 19 -79,-1.9 51,-1.5 -2,-0.4 2,-0.4 0.801 65.3 27.6 -97.5 -36.9 -0.0 -1.8 33.6 88 88 A V E -bd 9 138A 0 -80,-2.5 -78,-2.2 49,-0.2 2,-0.4 -0.998 54.2-172.2-135.8 134.1 0.3 -0.2 30.2 89 89 A X E -bd 10 139A 0 49,-2.3 51,-3.1 -2,-0.4 2,-0.6 -0.993 6.7-168.1-123.5 120.9 -1.7 2.5 28.3 90 90 A I E -bd 11 140A 0 -80,-2.6 -78,-2.9 -2,-0.4 2,-1.5 -0.932 8.1-164.3-114.7 108.4 -0.8 3.2 24.6 91 91 A N E + d 0 141A 2 49,-3.1 51,-2.3 -2,-0.6 29,-0.1 -0.663 40.3 139.2 -88.5 76.3 -2.4 6.4 23.2 92 92 A N + 0 0 17 -2,-1.5 -1,-0.2 -80,-0.4 -79,-0.2 0.692 25.5 110.5 -95.7 -28.6 -1.8 5.3 19.6 93 93 A A + 0 0 19 -3,-0.3 2,-0.3 26,-0.1 49,-0.1 -0.246 46.3 138.1 -54.6 134.1 -5.0 6.4 17.9 94 94 A G - 0 0 24 -81,-0.1 2,-0.3 25,-0.0 -2,-0.0 -0.987 38.2-144.5-169.6 167.8 -4.4 9.3 15.6 95 95 A I - 0 0 56 -2,-0.3 2,-0.2 17,-0.2 99,-0.0 -0.873 15.0-139.7-135.2 168.0 -5.0 11.0 12.3 96 96 A T - 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