==== 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 4IS2 . COMPND 2 MOLECULE: BILE ACID 3-ALPHA HYDROXYSTEROID DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM SCINDENS; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 213 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10053.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 161 75.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 15.5 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 . 1 0.5 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 . 16 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 37.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.3 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 0 0 0 0 1 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 2 2 1 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 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 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 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 0 170 0, 0.0 2,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 145.0 27.2 80.9 55.2 2 2 A N > + 0 0 76 1,-0.1 3,-1.5 28,-0.1 27,-0.1 -0.628 360.0 171.1-141.0 72.3 25.2 79.7 58.1 3 3 A L T 3 S+ 0 0 54 1,-0.3 199,-0.5 -2,-0.2 200,-0.2 0.636 82.2 33.8 -65.0 -18.2 24.2 76.2 57.3 4 4 A V T > S+ 0 0 0 25,-1.5 3,-2.4 22,-0.2 -1,-0.3 -0.129 81.8 174.5-128.7 39.9 22.7 75.5 60.8 5 5 A Q T < S- 0 0 89 -3,-1.5 26,-0.2 1,-0.3 25,-0.2 -0.220 72.0 -7.0 -55.3 124.6 21.4 79.0 61.6 6 6 A D T 3 S+ 0 0 80 24,-2.7 2,-0.6 1,-0.2 -1,-0.3 0.588 91.1 148.2 63.3 16.4 19.5 79.0 65.0 7 7 A K < - 0 0 38 -3,-2.4 25,-1.9 19,-0.1 2,-0.6 -0.726 47.8-135.8 -83.4 117.9 19.7 75.2 65.3 8 8 A V E -a 32 0A 0 -2,-0.6 80,-2.3 23,-0.2 79,-1.9 -0.645 35.9-173.7 -72.6 117.8 19.9 74.2 68.9 9 9 A T E -ab 33 88A 0 23,-2.9 25,-2.6 -2,-0.6 2,-0.4 -0.956 24.2-162.2-127.2 133.6 22.6 71.6 68.9 10 10 A I E -ab 34 89A 0 78,-2.4 80,-2.6 -2,-0.4 2,-0.5 -0.964 9.2-167.1-110.2 133.5 24.1 69.2 71.5 11 11 A I E > -ab 35 90A 0 23,-2.0 25,-2.5 -2,-0.4 3,-0.7 -0.960 9.5-150.6-118.3 110.9 27.5 67.6 70.7 12 12 A T T 3 S+ 0 0 3 78,-2.8 80,-0.2 -2,-0.5 25,-0.2 -0.471 85.7 22.7 -76.1 153.5 28.6 64.7 72.9 13 13 A G T > S+ 0 0 10 23,-0.2 3,-0.8 79,-0.2 6,-0.4 0.872 84.1 151.9 59.9 36.4 32.3 64.3 73.5 14 14 A G T < + 0 0 0 22,-2.9 23,-0.2 -3,-0.7 9,-0.1 0.323 44.7 78.0 -86.6 11.0 32.5 68.0 72.6 15 15 A T T 3 S+ 0 0 15 21,-0.3 2,-0.3 1,-0.1 -1,-0.2 0.494 100.5 15.1 -95.6 -7.8 35.6 68.9 74.6 16 16 A R S X> S- 0 0 115 -3,-0.8 4,-1.5 168,-0.0 3,-0.7 -0.971 104.3 -3.8-154.1 168.1 38.3 67.5 72.2 17 17 A G H 3> S- 0 0 30 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 -0.035 121.9 -1.6 52.8-133.6 39.0 66.2 68.7 18 18 A I H 3> S+ 0 0 28 166,-0.3 4,-2.8 1,-0.2 -1,-0.2 0.920 134.1 54.8 -60.0 -45.7 36.1 66.0 66.3 19 19 A G H <> S+ 0 0 0 -3,-0.7 4,-2.2 -6,-0.4 -1,-0.2 0.879 110.0 44.6 -54.5 -46.9 33.6 67.1 68.8 20 20 A F H X S+ 0 0 32 -4,-1.5 4,-2.1 -7,-0.3 -1,-0.2 0.891 112.5 51.8 -69.4 -40.4 35.4 70.3 69.6 21 21 A A H X S+ 0 0 7 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.911 110.1 50.8 -60.9 -38.6 36.0 71.0 66.0 22 22 A A H X S+ 0 0 0 -4,-2.8 4,-3.2 2,-0.2 5,-0.3 0.894 105.1 56.4 -67.5 -40.5 32.3 70.5 65.4 23 23 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.935 110.9 43.8 -55.2 -48.0 31.5 73.0 68.2 24 24 A K H X S+ 0 0 64 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.919 115.1 47.2 -61.8 -47.9 33.5 75.7 66.5 25 25 A I H X S+ 0 0 18 -4,-2.3 4,-1.0 2,-0.2 -2,-0.2 0.897 113.1 49.3 -64.8 -38.8 32.2 75.0 63.0 26 26 A F H <>S+ 0 0 0 -4,-3.2 5,-2.5 2,-0.2 3,-0.4 0.919 110.4 49.6 -68.0 -41.8 28.6 74.9 64.3 27 27 A I H ><5S+ 0 0 14 -4,-2.3 3,-2.0 -5,-0.3 -2,-0.2 0.954 109.9 52.7 -58.9 -47.9 29.0 78.2 66.2 28 28 A D H 3<5S+ 0 0 85 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.739 108.1 52.1 -54.9 -30.1 30.5 79.7 62.9 29 29 A N T 3<5S- 0 0 9 -4,-1.0 -25,-1.5 -3,-0.4 -1,-0.3 0.209 126.3 -96.6-100.6 15.3 27.4 78.5 61.1 30 30 A G T < 5S+ 0 0 13 -3,-2.0 -24,-2.7 1,-0.2 -3,-0.2 0.505 72.1 146.0 92.3 5.6 24.9 80.1 63.5 31 31 A A < - 0 0 1 -5,-2.5 2,-0.8 -26,-0.2 -1,-0.2 -0.315 52.6-127.2 -70.5 156.7 24.0 77.2 65.8 32 32 A K E -a 8 0A 68 -25,-1.9 -23,-2.9 -28,-0.2 2,-0.3 -0.923 43.0-161.1 -99.8 101.1 23.2 77.5 69.4 33 33 A V E +a 9 0A 0 -2,-0.8 27,-0.9 25,-0.4 2,-0.4 -0.698 24.1 179.1-100.8 137.0 25.6 74.9 70.7 34 34 A S E -ac 10 60A 0 -25,-2.6 -23,-2.0 -2,-0.3 2,-0.4 -0.979 17.3-150.7-124.5 141.1 25.8 73.0 73.9 35 35 A I E -ac 11 61A 0 25,-2.5 27,-2.0 -2,-0.4 2,-0.4 -0.883 5.8-157.6-111.7 143.3 28.6 70.4 74.6 36 36 A F E + c 0 62A 2 -25,-2.5 -22,-2.9 -2,-0.4 -21,-0.3 -0.942 23.1 176.3-107.2 144.9 28.6 67.3 76.7 37 37 A G - 0 0 8 25,-1.9 3,-0.1 -2,-0.4 6,-0.0 -0.878 43.6 -96.9-141.1 179.2 31.9 66.0 77.9 38 38 A E S S+ 0 0 118 -2,-0.3 2,-0.3 1,-0.1 25,-0.1 0.877 103.5 6.0 -69.3 -41.3 33.5 63.3 80.1 39 39 A T S > S- 0 0 60 23,-0.1 4,-2.6 1,-0.1 5,-0.1 -0.958 72.0-115.8-140.1 158.1 33.9 65.5 83.2 40 40 A Q H > S+ 0 0 86 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.833 115.7 56.2 -63.7 -33.4 32.9 68.9 84.2 41 41 A E H > S+ 0 0 163 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.942 109.2 45.2 -64.9 -45.3 36.5 70.0 84.4 42 42 A E H > S+ 0 0 57 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.919 113.5 52.0 -62.2 -42.0 37.2 69.0 80.8 43 43 A V H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.953 108.6 49.6 -57.6 -49.0 34.0 70.7 79.9 44 44 A D H X S+ 0 0 83 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.846 109.0 52.5 -62.9 -34.2 35.0 73.9 81.6 45 45 A T H X S+ 0 0 85 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.944 111.7 46.1 -63.2 -46.7 38.4 73.9 79.8 46 46 A A H X S+ 0 0 1 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.902 111.0 52.4 -63.1 -41.1 36.7 73.5 76.5 47 47 A L H X S+ 0 0 37 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.877 108.1 51.4 -62.4 -37.8 34.2 76.3 77.3 48 48 A A H X S+ 0 0 52 -4,-1.9 4,-1.6 -5,-0.2 -1,-0.2 0.901 110.9 48.5 -65.0 -41.1 37.0 78.6 78.2 49 49 A Q H X S+ 0 0 80 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.902 110.5 50.3 -68.0 -40.4 38.7 77.8 74.8 50 50 A L H X S+ 0 0 2 -4,-2.6 4,-3.0 1,-0.2 -1,-0.2 0.885 108.0 53.7 -61.0 -39.6 35.5 78.4 72.9 51 51 A K H < S+ 0 0 103 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.822 103.2 57.1 -63.4 -34.2 35.1 81.8 74.8 52 52 A E H < S+ 0 0 151 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.881 116.7 35.9 -58.7 -41.4 38.6 82.7 73.6 53 53 A L H < S+ 0 0 89 -4,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.858 133.5 24.9 -81.2 -37.7 37.4 82.2 70.0 54 54 A Y >< + 0 0 45 -4,-3.0 3,-1.4 -5,-0.1 -1,-0.2 -0.694 65.1 174.0-133.2 76.7 33.8 83.5 70.4 55 55 A P T 3 S+ 0 0 76 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.732 82.4 45.0 -58.2 -27.0 33.7 85.9 73.3 56 56 A E T 3 S+ 0 0 177 2,-0.1 2,-0.4 -5,-0.0 -5,-0.1 0.506 91.6 101.2 -96.2 -6.7 30.1 86.9 72.7 57 57 A E < - 0 0 68 -3,-1.4 2,-0.4 -7,-0.2 -3,-0.1 -0.687 64.7-139.0 -87.2 130.5 28.7 83.4 72.2 58 58 A E + 0 0 92 -2,-0.4 2,-0.4 -24,-0.0 -25,-0.4 -0.690 26.5 175.7 -79.4 130.3 26.8 81.6 74.9 59 59 A V - 0 0 25 -2,-0.4 2,-0.3 -27,-0.1 -25,-0.2 -0.979 15.7-152.3-137.7 121.4 27.7 77.9 75.0 60 60 A L E -c 34 0A 34 -27,-0.9 -25,-2.5 -2,-0.4 2,-0.3 -0.669 11.2-163.9 -88.2 151.2 26.4 75.5 77.7 61 61 A G E +c 35 0A 14 -2,-0.3 2,-0.3 -27,-0.2 -25,-0.2 -1.000 10.8 172.8-139.8 140.7 28.3 72.5 78.9 62 62 A F E -c 36 0A 34 -27,-2.0 -25,-1.9 -2,-0.3 -23,-0.1 -0.915 22.5-151.3-139.4 162.0 27.3 69.4 80.9 63 63 A A + 0 0 32 -2,-0.3 -23,-0.2 -27,-0.2 -27,-0.1 -0.369 27.3 168.1-134.2 49.7 29.0 66.2 81.9 64 64 A P - 0 0 17 0, 0.0 2,-0.8 0, 0.0 -2,-0.1 -0.394 48.2-105.3 -63.3 145.8 26.3 63.5 82.2 65 65 A D > - 0 0 90 1,-0.2 3,-2.4 2,-0.1 7,-0.4 -0.633 30.0-150.5 -66.4 110.8 27.5 59.9 82.5 66 66 A L T 3 S+ 0 0 24 -2,-0.8 56,-0.2 1,-0.3 -1,-0.2 0.708 92.9 62.5 -63.2 -21.1 26.6 58.8 78.9 67 67 A T T 3 S+ 0 0 46 1,-0.1 2,-0.7 55,-0.1 -1,-0.3 0.562 92.3 75.9 -80.3 -7.7 26.0 55.2 80.2 68 68 A S <> - 0 0 41 -3,-2.4 4,-2.3 1,-0.2 5,-0.2 -0.897 64.1-164.7-108.6 111.0 23.1 56.5 82.4 69 69 A R H > S+ 0 0 91 -2,-0.7 4,-2.9 1,-0.2 5,-0.2 0.896 91.2 55.2 -63.7 -35.8 20.0 57.3 80.4 70 70 A D H > S+ 0 0 132 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.906 108.2 47.3 -60.1 -42.9 18.6 59.3 83.3 71 71 A A H > S+ 0 0 31 -6,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.918 113.3 48.3 -68.4 -39.9 21.7 61.5 83.5 72 72 A V H X S+ 0 0 0 -4,-2.3 4,-3.1 -7,-0.4 5,-0.2 0.946 110.6 51.6 -63.3 -45.4 21.6 62.1 79.7 73 73 A X H X S+ 0 0 56 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.901 109.2 51.0 -59.1 -42.3 17.9 62.9 79.9 74 74 A A H X S+ 0 0 63 -4,-2.3 4,-1.8 -5,-0.2 -1,-0.2 0.928 112.0 45.7 -62.4 -42.8 18.5 65.5 82.6 75 75 A A H X S+ 0 0 7 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.928 112.6 50.0 -69.9 -41.8 21.2 67.2 80.6 76 76 A V H X S+ 0 0 1 -4,-3.1 4,-2.5 1,-0.2 5,-0.2 0.930 108.7 55.7 -58.5 -37.9 19.0 67.1 77.4 77 77 A G H X S+ 0 0 31 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.882 103.6 53.3 -64.5 -35.0 16.2 68.6 79.6 78 78 A Q H X S+ 0 0 94 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.892 109.4 48.3 -68.6 -38.7 18.4 71.6 80.7 79 79 A V H X S+ 0 0 0 -4,-1.6 4,-2.6 2,-0.2 5,-0.3 0.948 112.8 47.1 -66.3 -46.6 19.2 72.4 77.1 80 80 A A H X S+ 0 0 22 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.857 110.2 55.3 -62.0 -35.3 15.5 72.2 76.1 81 81 A Q H < S+ 0 0 152 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.899 110.6 44.4 -63.4 -41.6 14.8 74.4 79.2 82 82 A K H < S+ 0 0 104 -4,-2.0 -2,-0.2 1,-0.1 -1,-0.2 0.939 131.3 19.9 -67.4 -44.7 17.2 77.1 78.0 83 83 A Y H < S- 0 0 40 -4,-2.6 -2,-0.2 2,-0.2 -3,-0.2 0.554 96.4-121.2-109.6 -10.6 16.1 77.2 74.3 84 84 A G S < S+ 0 0 69 -4,-2.5 2,-0.3 -5,-0.3 -4,-0.2 0.317 85.0 29.3 87.0 -6.4 12.6 75.6 74.3 85 85 A R - 0 0 93 -6,-0.3 2,-0.4 49,-0.0 -2,-0.2 -0.971 67.8-125.1-168.4 169.4 13.7 72.8 71.8 86 86 A L + 0 0 8 -2,-0.3 -77,-0.1 44,-0.1 3,-0.1 -0.988 23.5 172.3-131.0 119.3 16.5 70.6 70.5 87 87 A D + 0 0 18 -79,-1.9 51,-1.8 -2,-0.4 2,-0.4 0.790 67.8 25.9 -95.1 -36.2 17.1 70.6 66.8 88 88 A V E -bd 9 138A 1 -80,-2.3 -78,-2.4 49,-0.2 2,-0.5 -0.989 55.4-170.6-139.0 125.3 20.3 68.5 66.5 89 89 A X E -bd 10 139A 0 49,-2.4 51,-3.1 -2,-0.4 2,-0.6 -0.980 8.4-168.0-113.4 121.5 21.8 65.7 68.6 90 90 A I E -bd 11 140A 0 -80,-2.6 -78,-2.8 -2,-0.5 2,-1.8 -0.919 7.7-163.6-114.3 103.2 25.3 64.7 67.7 91 91 A N E + d 0 141A 2 49,-3.2 51,-2.4 -2,-0.6 -80,-0.1 -0.601 37.6 143.1 -84.5 77.4 26.3 61.5 69.4 92 92 A N + 0 0 16 -2,-1.8 -1,-0.2 -80,-0.2 -79,-0.2 0.730 24.7 109.9 -92.6 -29.8 29.9 62.0 68.7 93 93 A A + 0 0 15 -3,-0.3 2,-0.3 26,-0.1 51,-0.1 -0.220 40.1 147.8 -52.3 136.6 31.6 60.7 71.9 94 94 A G - 0 0 29 -81,-0.1 2,-0.3 49,-0.1 51,-0.1 -0.974 29.7-147.8-163.4 157.3 33.5 57.4 71.4 95 95 A I - 0 0 35 -2,-0.3 2,-0.3 17,-0.2 49,-0.1 -0.901 8.8-138.9-130.2 165.5 36.6 55.6 72.7 96 96 A T - 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