==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 07-MAY-01 1IKT . COMPND 2 MOLECULE: ESTRADIOL 17 BETA-DEHYDROGENASE 4; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.M.HAAPALAINEN,D.M.F.VAN AALTEN,T.GLUMOFF . 115 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6694.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 92 80.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 17.4 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 . 1 0.9 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 . 6 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 40 34.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.7 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 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 0 0 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 6 A L > 0 0 71 0, 0.0 3,-0.9 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 129.6 37.0 20.4 4.1 2 7 A Q T >> + 0 0 103 1,-0.2 3,-1.0 2,-0.2 4,-0.6 0.823 360.0 68.4 -64.9 -31.7 36.8 19.8 7.8 3 8 A S H >> S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 3,-0.5 0.750 81.6 75.5 -62.8 -23.1 34.1 22.5 8.2 4 9 A T H <> S+ 0 0 35 -3,-0.9 4,-2.5 1,-0.3 -1,-0.2 0.905 90.6 54.8 -57.9 -42.1 31.5 20.4 6.3 5 10 A F H <> S+ 0 0 157 -3,-1.0 4,-1.6 -4,-0.4 -1,-0.3 0.844 109.8 49.2 -57.7 -36.7 31.0 18.1 9.4 6 11 A V H X S+ 0 0 118 -4,-2.6 4,-2.5 1,-0.2 3,-1.5 0.874 101.7 61.0 -69.4 -35.1 20.5 20.3 15.4 14 19 A L H 3X S+ 0 0 5 -4,-2.3 4,-2.7 1,-0.3 -1,-0.2 0.833 90.9 69.6 -59.7 -32.4 18.2 22.9 13.8 15 20 A K H 3< S+ 0 0 145 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.823 114.9 27.1 -53.0 -31.9 15.7 20.2 13.1 16 21 A D H <4 S+ 0 0 127 -3,-1.5 -2,-0.2 -4,-0.5 -1,-0.2 0.815 139.1 21.5-100.4 -39.6 15.2 20.0 16.9 17 22 A I H >X S+ 0 0 36 -4,-2.5 4,-1.7 1,-0.1 3,-0.5 0.395 89.3 109.4-110.3 -1.0 16.0 23.5 18.2 18 23 A G H 3X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.4 5,-0.2 0.824 73.2 54.9 -45.6 -46.6 15.6 25.5 15.0 19 24 A P H 3> S+ 0 0 58 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.928 109.4 46.9 -57.4 -46.6 12.4 27.4 16.1 20 25 A E H <> S+ 0 0 83 -3,-0.5 4,-1.4 1,-0.2 -2,-0.2 0.858 113.6 48.6 -64.5 -36.2 13.9 28.8 19.3 21 26 A V H X S+ 0 0 0 -4,-1.7 4,-2.8 2,-0.2 5,-0.4 0.919 107.6 55.2 -69.6 -43.8 17.1 29.9 17.4 22 27 A V H X S+ 0 0 14 -4,-2.7 4,-1.5 1,-0.2 -2,-0.2 0.911 107.1 49.6 -55.1 -47.4 15.1 31.6 14.7 23 28 A K H < S+ 0 0 177 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.893 116.2 43.5 -58.9 -40.7 13.2 33.7 17.2 24 29 A K H < S+ 0 0 94 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.818 128.4 23.4 -75.5 -35.0 16.4 34.7 18.9 25 30 A V H < - 0 0 0 -4,-2.8 -3,-0.2 22,-0.1 -2,-0.2 0.858 69.4-177.5-101.3 -48.0 18.6 35.4 15.8 26 31 A N < + 0 0 79 -4,-1.5 2,-0.3 21,-0.6 22,-0.3 0.903 47.3 104.9 47.5 53.0 16.2 36.2 12.9 27 32 A A E -A 47 0A 1 20,-0.8 20,-2.5 18,-0.0 2,-0.4 -0.959 66.1-122.1-152.5 168.3 19.0 36.6 10.3 28 33 A V E -A 46 0A 12 -2,-0.3 36,-1.8 18,-0.2 37,-1.4 -0.972 24.0-164.5-120.0 129.2 20.7 34.9 7.4 29 34 A F E -Ab 45 65A 0 16,-2.6 16,-2.7 -2,-0.4 2,-0.4 -0.960 3.1-160.9-119.1 126.5 24.4 34.1 7.4 30 35 A E E -Ab 44 66A 24 35,-2.5 37,-2.5 -2,-0.5 2,-0.4 -0.841 9.1-158.4-104.9 142.2 26.5 33.3 4.4 31 36 A W E -Ab 43 67A 33 12,-3.3 12,-2.0 -2,-0.4 2,-0.6 -0.985 10.8-167.0-124.7 126.1 29.9 31.5 4.9 32 37 A H E -Ab 42 68A 29 35,-2.9 37,-1.9 -2,-0.4 2,-0.6 -0.942 12.9-164.4-111.3 107.5 32.8 31.4 2.4 33 38 A I E -Ab 41 69A 0 8,-2.8 7,-3.4 -2,-0.6 8,-1.7 -0.831 10.2-159.0 -95.3 122.4 35.3 28.8 3.6 34 39 A T E -Ab 39 70A 18 35,-2.2 37,-2.4 -2,-0.6 38,-0.3 -0.644 20.8-178.3-102.2 157.6 38.6 29.2 1.9 35 40 A K S S+ 0 0 139 3,-3.0 3,-0.1 -2,-0.2 -2,-0.0 -0.715 88.0 8.0-153.5 93.3 41.5 26.7 1.3 36 41 A G S S- 0 0 81 -2,-0.2 3,-0.1 1,-0.1 34,-0.0 0.632 127.9 -69.8 103.7 25.1 44.4 28.3 -0.4 37 42 A G S S+ 0 0 70 1,-0.3 2,-0.3 0, 0.0 -1,-0.1 0.266 118.8 112.4 74.9 -13.9 42.9 31.8 -0.2 38 43 A N S S- 0 0 111 -3,-0.1 -3,-3.0 1,-0.1 -1,-0.3 -0.714 82.1-103.8 -93.2 138.6 40.5 30.2 -2.7 39 44 A I E +A 34 0A 71 -2,-0.3 -5,-0.3 -5,-0.2 3,-0.1 -0.447 38.4 174.0 -67.5 122.1 36.9 29.5 -1.8 40 45 A G E - 0 0 43 -7,-3.4 2,-0.3 1,-0.4 -6,-0.2 0.666 66.1 -0.7 -99.2 -25.4 36.4 25.8 -1.2 41 46 A A E -A 33 0A 21 -8,-1.7 -8,-2.8 2,-0.0 2,-0.4 -0.986 54.6-150.2-162.0 153.3 32.8 25.9 -0.1 42 47 A K E +A 32 0A 77 -2,-0.3 15,-3.1 -10,-0.2 2,-0.3 -0.987 19.5 179.7-126.3 140.9 29.9 28.3 0.6 43 48 A W E -AC 31 56A 9 -12,-2.0 -12,-3.3 -2,-0.4 2,-0.4 -0.968 15.5-151.8-137.7 154.8 27.2 27.7 3.2 44 49 A T E -AC 30 55A 0 11,-2.5 11,-2.2 -2,-0.3 2,-0.6 -0.993 1.0-163.7-128.8 132.7 24.1 29.6 4.3 45 50 A I E -AC 29 54A 2 -16,-2.7 -16,-2.6 -2,-0.4 2,-0.7 -0.955 15.5-163.7-112.9 102.7 22.6 29.3 7.8 46 51 A D E +AC 28 53A 39 7,-3.2 7,-2.4 -2,-0.6 -18,-0.2 -0.825 23.1 162.9 -93.1 115.4 19.2 30.7 7.4 47 52 A L E +A 27 0A 1 -20,-2.5 -20,-0.8 -2,-0.7 -21,-0.6 -0.257 49.3 99.1-123.4 43.1 17.7 31.6 10.8 48 53 A K S S+ 0 0 94 1,-0.3 2,-0.3 -22,-0.3 -1,-0.1 0.815 85.3 4.4 -98.8 -43.6 15.0 33.8 9.4 49 54 A S S > S+ 0 0 97 -22,-0.1 3,-1.6 -3,-0.1 -1,-0.3 -0.982 105.1 1.4-147.6 161.9 11.9 31.5 9.4 50 55 A G T 3 S- 0 0 53 -2,-0.3 -28,-0.2 1,-0.3 3,-0.1 -0.405 120.7 -31.9 68.1-141.1 10.5 28.2 10.4 51 56 A S T 3 S- 0 0 37 1,-0.3 -1,-0.3 -2,-0.1 -30,-0.1 0.279 99.4-109.7 -93.5 10.2 13.0 25.9 12.1 52 57 A G < - 0 0 10 -3,-1.6 2,-0.3 -33,-0.1 -1,-0.3 -0.045 31.0-123.6 84.1 166.1 15.8 27.4 10.2 53 58 A K E -C 46 0A 96 -7,-2.4 -7,-3.2 -3,-0.1 2,-0.5 -0.997 10.4-156.7-151.9 145.3 17.9 25.8 7.4 54 59 A V E +C 45 0A 26 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.994 31.3 161.6-119.9 128.1 21.5 25.1 6.6 55 60 A Y E -C 44 0A 25 -11,-2.2 -11,-2.5 -2,-0.5 2,-0.1 -0.992 38.3-100.3-147.0 157.1 22.3 24.6 2.9 56 61 A Q E S+C 43 0A 144 -2,-0.3 -13,-0.3 -13,-0.2 -15,-0.0 -0.427 79.7 20.7 -76.5 150.1 25.2 24.6 0.5 57 62 A G S S- 0 0 20 -15,-3.1 -26,-0.2 -26,-0.1 -2,-0.2 -0.211 101.2 -26.2 89.6-178.3 25.9 27.6 -1.6 58 63 A P S S- 0 0 75 0, 0.0 -14,-0.2 0, 0.0 -16,-0.0 -0.220 80.8 -79.4 -68.1 157.0 25.1 31.3 -1.4 59 64 A A - 0 0 15 -16,-0.2 4,-0.1 1,-0.1 -29,-0.1 -0.250 31.8-133.3 -57.6 140.8 22.0 32.6 0.3 60 65 A K S S+ 0 0 148 2,-0.1 -1,-0.1 -3,-0.1 2,-0.1 0.865 94.3 15.2 -63.8 -35.8 18.8 32.2 -1.7 61 66 A G S S- 0 0 54 1,-0.2 2,-0.1 0, 0.0 -2,-0.0 -0.292 121.2 -42.6-115.5-157.1 17.9 35.8 -0.8 62 67 A A - 0 0 91 -2,-0.1 2,-0.4 1,-0.0 -1,-0.2 -0.436 56.1-133.4 -72.0 145.2 20.1 38.6 0.7 63 68 A A - 0 0 29 1,-0.1 -34,-0.2 -4,-0.1 3,-0.1 -0.845 1.9-148.6 -98.4 138.0 22.5 37.5 3.5 64 69 A D S S+ 0 0 57 -36,-1.8 34,-2.9 -2,-0.4 2,-0.3 0.877 84.3 8.7 -69.3 -37.8 22.5 39.8 6.5 65 70 A T E -bD 29 97A 0 -37,-1.4 -35,-2.5 32,-0.3 2,-0.4 -0.990 65.0-155.5-143.3 146.5 26.2 39.0 7.2 66 71 A T E -bD 30 96A 25 30,-2.0 30,-3.0 -2,-0.3 2,-0.5 -0.995 10.1-161.8-126.1 128.9 28.9 37.1 5.2 67 72 A I E -bD 31 95A 2 -37,-2.5 -35,-2.9 -2,-0.4 2,-0.5 -0.954 4.0-169.0-115.6 130.2 31.8 35.6 7.0 68 73 A I E +bD 32 94A 32 26,-2.6 26,-2.7 -2,-0.5 2,-0.3 -0.976 25.6 131.3-123.2 122.3 35.0 34.6 5.1 69 74 A L E -b 33 0A 8 -37,-1.9 -35,-2.2 -2,-0.5 24,-0.1 -0.983 54.6 -85.2-162.2 161.1 37.7 32.5 6.7 70 75 A S E > -b 34 0A 32 22,-0.4 4,-2.6 -2,-0.3 -35,-0.2 -0.307 36.6-116.3 -71.6 157.5 39.9 29.5 6.0 71 76 A D H > S+ 0 0 9 -37,-2.4 4,-2.4 1,-0.2 5,-0.2 0.914 117.4 51.1 -56.9 -43.6 38.7 25.9 6.7 72 77 A E H > S+ 0 0 89 -38,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.917 110.5 46.0 -63.0 -44.1 41.4 25.6 9.3 73 78 A D H > S+ 0 0 21 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.878 109.7 54.8 -68.3 -36.5 40.6 28.8 11.1 74 79 A F H X S+ 0 0 12 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.944 109.5 47.9 -61.1 -47.3 36.9 28.0 11.1 75 80 A M H X S+ 0 0 21 -4,-2.4 4,-2.7 1,-0.2 6,-0.3 0.894 108.6 54.7 -61.0 -37.6 37.8 24.6 12.8 76 81 A E H <>S+ 0 0 36 -4,-2.2 5,-2.7 2,-0.2 6,-1.2 0.912 109.6 47.5 -62.3 -39.0 40.0 26.5 15.3 77 82 A V H ><5S+ 0 0 41 -4,-2.2 3,-1.6 4,-0.2 -2,-0.2 0.952 112.3 48.8 -64.0 -49.5 37.1 28.7 16.2 78 83 A V H 3<5S+ 0 0 69 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.880 111.6 49.0 -58.8 -40.7 34.7 25.7 16.6 79 84 A L T 3<5S- 0 0 111 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.404 116.6-113.7 -81.5 3.1 37.2 23.8 18.8 80 85 A G T < 5S+ 0 0 65 -3,-1.6 -3,-0.2 2,-0.2 -2,-0.1 0.653 87.5 115.3 74.0 16.8 37.7 26.9 21.0 81 86 A K S - 0 0 69 -2,-0.4 4,-2.5 1,-0.1 5,-0.2 -0.665 14.9-144.0 -76.3 125.4 38.6 33.5 19.5 84 89 A P H > S+ 0 0 20 0, 0.0 4,-1.8 0, 0.0 -1,-0.1 0.823 99.1 51.2 -63.5 -30.2 36.5 34.8 16.6 85 90 A Q H > S+ 0 0 48 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.912 111.9 46.8 -73.2 -39.1 36.6 38.4 17.7 86 91 A K H > S+ 0 0 151 1,-0.2 4,-1.9 2,-0.2 6,-0.2 0.908 111.5 52.1 -66.6 -36.7 40.4 38.2 18.0 87 92 A A H <>S+ 0 0 1 -4,-2.5 6,-1.9 2,-0.2 5,-1.6 0.859 108.9 51.7 -64.4 -36.1 40.5 36.6 14.5 88 93 A F H ><5S+ 0 0 59 -4,-1.8 3,-1.0 4,-0.2 -2,-0.2 0.949 112.2 43.5 -68.0 -47.5 38.4 39.4 13.2 89 94 A F H 3<5S+ 0 0 168 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.789 112.1 53.1 -72.1 -22.0 40.6 42.1 14.5 90 95 A S T 3<5S- 0 0 77 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.531 116.8-114.1 -86.8 -5.8 43.8 40.3 13.4 91 96 A G T < 5S+ 0 0 49 -3,-1.0 -3,-0.2 -4,-0.5 -4,-0.1 0.452 89.0 110.5 90.1 1.8 42.4 40.0 9.9 92 97 A R S > S- 0 0 84 -34,-2.9 3,-1.5 -2,-0.3 4,-0.6 -0.607 72.6-177.4 -84.5 83.7 25.9 43.5 9.6 99 104 A I H >> S+ 0 0 63 -2,-1.8 3,-1.1 1,-0.3 4,-0.6 0.844 74.7 57.1 -50.1 -45.2 29.0 42.4 11.4 100 105 A M H 3> S+ 0 0 118 1,-0.3 4,-1.3 2,-0.2 3,-0.4 0.715 93.4 69.6 -65.8 -19.1 27.6 42.5 14.9 101 106 A L H <> S+ 0 0 23 -3,-1.5 4,-2.2 1,-0.2 -1,-0.3 0.865 93.3 56.9 -65.4 -35.6 24.8 40.0 13.9 102 107 A S H < S+ 0 0 91 -4,-1.8 3,-0.6 -5,-0.2 -1,-0.2 0.931 101.7 53.8 -60.4 -46.3 27.0 28.8 22.3 111 116 A D H >< S+ 0 0 74 -4,-1.6 3,-0.7 1,-0.3 -2,-0.2 0.949 111.3 43.5 -52.9 -52.4 24.0 28.5 24.6 112 117 A Y H >< S+ 0 0 27 -4,-1.5 3,-1.1 1,-0.3 -1,-0.3 0.665 96.3 79.1 -69.6 -14.0 22.7 25.6 22.6 113 118 A A T << S+ 0 0 68 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.1 0.062 102.7 36.8 -80.7 27.3 26.3 24.2 22.5 114 119 A K T < 0 0 152 -3,-0.7 -1,-0.2 0, 0.0 -2,-0.1 0.165 360.0 360.0-167.3 31.9 25.7 22.9 26.0 115 120 A L < 0 0 195 -3,-1.1 -2,-0.1 0, 0.0 -3,-0.1 0.523 360.0 360.0-111.6 360.0 22.1 21.7 26.4