==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 12-SEP-03 1QYW . COMPND 2 MOLECULE: ESTRADIOL 17 BETA-DEHYDROGENASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.SHI,S.X.LIN . 276 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14248.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 202 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 13.0 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 . 13 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 116 42.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 3 0 3 0 1 0 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 2 1 2 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 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 A 0 0 137 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 146.6 29.8 0.8 22.6 2 2 A R - 0 0 105 1,-0.1 2,-0.6 28,-0.1 28,-0.2 -0.364 360.0-106.7 -78.5 158.8 29.3 0.8 18.9 3 3 A T E -a 30 0A 49 26,-3.4 28,-2.4 -2,-0.1 2,-0.5 -0.814 35.9-139.3 -82.4 119.7 26.0 1.7 17.2 4 4 A V E -a 31 0A 2 -2,-0.6 82,-2.1 26,-0.2 81,-1.8 -0.771 22.8-172.2 -86.8 123.0 24.5 -1.6 16.0 5 5 A V E -ab 32 86A 0 26,-2.8 28,-3.2 -2,-0.5 2,-0.5 -0.948 11.4-169.7-118.4 135.8 23.0 -1.2 12.5 6 6 A L E -ab 33 87A 0 80,-2.3 82,-2.8 -2,-0.4 2,-0.4 -0.996 11.3-174.1-125.4 126.0 20.9 -3.8 10.7 7 7 A I E -ab 34 88A 0 26,-2.4 28,-2.6 -2,-0.5 3,-0.3 -0.975 12.9-144.8-123.8 129.4 20.1 -3.1 7.1 8 8 A T S S+ 0 0 4 80,-2.6 28,-0.1 -2,-0.4 82,-0.1 -0.630 76.0 26.4 -91.0 153.8 17.9 -5.1 4.7 9 9 A G + 0 0 23 55,-0.3 6,-0.4 -2,-0.2 3,-0.4 0.938 65.4 155.3 66.8 59.1 18.5 -5.5 1.0 10 10 A C + 0 0 0 25,-2.6 26,-0.2 -3,-0.3 -1,-0.1 0.357 41.0 96.9-101.6 10.2 22.3 -5.1 0.8 11 11 A S S S- 0 0 43 24,-0.2 2,-0.3 1,-0.1 -1,-0.2 0.782 99.0 -15.1 -73.5 -19.6 23.1 -7.0 -2.3 12 12 A S S >> S+ 0 0 70 -3,-0.4 4,-1.4 32,-0.1 3,-0.6 -0.936 104.1 18.9-162.5 179.6 23.2 -3.8 -4.4 13 13 A G H 3> S- 0 0 9 -2,-0.3 4,-2.6 1,-0.2 5,-0.3 -0.087 113.9 -4.7 54.2-145.5 22.2 -0.2 -4.6 14 14 A I H 3> S+ 0 0 22 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.902 133.8 50.9 -53.8 -44.5 21.4 2.0 -1.7 15 15 A G H <> S+ 0 0 0 -3,-0.6 4,-2.2 -6,-0.4 -5,-0.2 0.900 111.5 47.2 -65.8 -43.4 21.6 -0.8 0.9 16 16 A L H X S+ 0 0 8 -4,-1.4 4,-2.1 -7,-0.3 5,-0.3 0.952 116.2 44.4 -59.7 -49.5 25.1 -2.0 -0.3 17 17 A H H X S+ 0 0 51 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.877 113.7 49.8 -67.2 -36.8 26.5 1.5 -0.4 18 18 A L H X S+ 0 0 2 -4,-2.9 4,-2.5 -5,-0.3 -1,-0.2 0.912 109.0 52.7 -62.4 -46.7 25.0 2.5 3.0 19 19 A A H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.3 -2,-0.2 0.926 114.0 41.2 -57.5 -45.8 26.3 -0.6 4.7 20 20 A V H X S+ 0 0 3 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.850 111.7 56.8 -75.4 -30.1 29.9 -0.0 3.5 21 21 A R H < S+ 0 0 55 -4,-2.3 4,-0.3 -5,-0.3 -1,-0.2 0.938 113.9 39.6 -60.2 -46.7 29.7 3.7 4.2 22 22 A L H >< S+ 0 0 1 -4,-2.5 3,-1.3 2,-0.2 8,-0.5 0.930 115.5 49.9 -69.6 -44.2 28.8 2.9 7.8 23 23 A A H 3< S+ 0 0 1 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.842 114.4 45.5 -66.4 -32.8 31.2 0.1 8.3 24 24 A S T 3< S+ 0 0 25 -4,-2.3 -1,-0.3 30,-0.2 -2,-0.2 0.367 78.5 139.9 -91.2 5.5 34.1 2.1 6.9 25 25 A D X - 0 0 19 -3,-1.3 3,-2.6 -4,-0.3 5,-0.1 -0.249 59.8-127.7 -48.8 133.8 33.3 5.3 8.9 26 26 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.819 107.5 56.9 -53.3 -36.8 36.7 6.7 10.1 27 27 A S T 3 S- 0 0 68 1,-0.1 -2,-0.1 0, 0.0 -3,-0.0 0.601 98.6-135.6 -70.6 -11.7 35.3 6.9 13.7 28 28 A Q < + 0 0 124 -3,-2.6 -1,-0.1 -6,-0.1 -5,-0.1 0.839 58.0 141.9 53.4 38.1 34.6 3.1 13.8 29 29 A S + 0 0 49 -7,-0.1 -26,-3.4 -4,-0.1 2,-0.3 0.742 48.3 66.9 -75.4 -31.1 31.3 4.1 15.4 30 30 A F E -a 3 0A 19 -8,-0.5 2,-0.5 -28,-0.2 -26,-0.2 -0.785 53.5-163.9-109.7 145.4 29.1 1.5 13.7 31 31 A K E -a 4 0A 14 -28,-2.4 -26,-2.8 -2,-0.3 2,-0.5 -1.000 29.6-155.4-115.2 114.6 28.8 -2.3 13.7 32 32 A V E -ac 5 59A 0 26,-3.2 28,-2.2 -2,-0.5 2,-0.8 -0.913 20.4-164.9-108.4 132.4 26.8 -3.2 10.5 33 33 A Y E -ac 6 60A 7 -28,-3.2 -26,-2.4 -2,-0.5 2,-0.7 -0.934 16.6-163.3-102.9 102.4 24.7 -6.3 9.9 34 34 A A E -ac 7 61A 0 26,-2.7 28,-1.9 -2,-0.8 2,-0.3 -0.819 10.2-159.8 -91.0 113.3 24.2 -6.3 6.1 35 35 A T E - c 0 62A 0 -28,-2.6 -25,-2.6 -2,-0.7 2,-0.3 -0.687 10.8-176.2-104.1 148.0 21.3 -8.6 5.3 36 36 A L E - c 0 63A 0 26,-2.1 28,-2.8 -2,-0.3 3,-0.2 -0.997 32.0-132.7-141.3 144.0 20.6 -10.2 2.0 37 37 A R S S+ 0 0 104 -2,-0.3 2,-0.5 1,-0.3 -1,-0.1 0.922 101.6 24.3 -61.4 -46.9 17.8 -12.4 0.6 38 38 A D > - 0 0 61 1,-0.1 3,-2.2 26,-0.1 -1,-0.3 -0.968 68.1-150.0-123.5 119.1 20.3 -14.7 -1.0 39 39 A L G > S+ 0 0 60 -2,-0.5 3,-2.0 1,-0.3 -1,-0.1 0.754 92.6 74.9 -61.8 -19.9 23.9 -15.1 0.3 40 40 A K G 3 S+ 0 0 194 1,-0.3 3,-0.4 2,-0.1 -1,-0.3 0.702 91.3 58.4 -62.4 -15.9 25.1 -16.0 -3.3 41 41 A T G X S+ 0 0 57 -3,-2.2 3,-0.6 1,-0.2 4,-0.4 0.371 76.8 96.6 -96.8 12.8 24.7 -12.2 -4.1 42 42 A Q T <> + 0 0 55 -3,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.459 54.4 90.9 -81.7 -2.2 27.1 -11.0 -1.4 43 43 A G H 3> S+ 0 0 47 -3,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.898 85.4 49.4 -61.4 -45.1 30.2 -10.6 -3.6 44 44 A R H <> S+ 0 0 180 -3,-0.6 4,-2.7 1,-0.2 -1,-0.2 0.871 109.3 53.7 -62.9 -38.5 29.7 -7.0 -4.7 45 45 A L H > S+ 0 0 0 -4,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.935 112.1 43.7 -58.5 -49.4 29.1 -6.1 -1.0 46 46 A W H X S+ 0 0 97 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.825 111.5 54.0 -69.1 -32.0 32.5 -7.7 -0.1 47 47 A E H X S+ 0 0 137 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.945 112.8 43.6 -66.2 -40.0 34.3 -6.1 -3.1 48 48 A A H X S+ 0 0 22 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.891 110.5 56.1 -68.8 -40.1 33.0 -2.7 -2.0 49 49 A A H <>S+ 0 0 4 -4,-2.3 5,-2.4 1,-0.2 -1,-0.2 0.915 109.8 44.5 -58.6 -46.6 33.9 -3.4 1.7 50 50 A R H ><5S+ 0 0 172 -4,-2.2 3,-1.3 3,-0.2 -1,-0.2 0.868 108.6 57.9 -67.6 -37.4 37.5 -4.1 0.8 51 51 A A H 3<5S+ 0 0 84 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.879 113.1 40.0 -60.2 -33.3 37.6 -1.1 -1.5 52 52 A L T 3<5S- 0 0 87 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.292 112.2-122.9 -96.0 4.4 36.7 1.1 1.5 53 53 A A T < 5 - 0 0 60 -3,-1.3 -3,-0.2 1,-0.2 -4,-0.1 0.891 32.9-166.4 54.5 46.9 38.9 -0.8 3.9 54 54 A C < - 0 0 17 -5,-2.4 -30,-0.2 -6,-0.1 -1,-0.2 -0.459 27.6-111.3 -61.9 125.4 36.1 -1.7 6.3 55 55 A P > - 0 0 37 0, 0.0 3,-2.4 0, 0.0 4,-0.4 -0.156 39.9 -86.2 -58.1 153.2 37.9 -3.0 9.4 56 56 A P T 3 S+ 0 0 137 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.312 118.5 19.4 -58.7 127.1 37.6 -6.7 10.3 57 57 A G T 3 S+ 0 0 29 2,-0.4 3,-0.1 -3,-0.1 -25,-0.0 0.465 95.4 100.5 91.8 -2.6 34.4 -7.1 12.3 58 58 A S S < S+ 0 0 6 -3,-2.4 -26,-3.2 1,-0.2 2,-0.4 0.694 87.7 36.0 -83.2 -25.1 32.8 -3.8 11.2 59 59 A L E +c 32 0A 5 -4,-0.4 -2,-0.4 -28,-0.2 2,-0.3 -0.998 63.0 171.9-134.1 133.2 30.6 -5.6 8.7 60 60 A E E -c 33 0A 81 -28,-2.2 -26,-2.7 -2,-0.4 2,-0.4 -0.982 22.2-136.5-138.3 145.6 28.9 -9.0 8.8 61 61 A T E -c 34 0A 25 -2,-0.3 2,-0.3 -28,-0.2 -26,-0.2 -0.810 18.6-177.4-106.7 144.4 26.4 -10.5 6.4 62 62 A L E -c 35 0A 7 -28,-1.9 -26,-2.1 -2,-0.4 2,-0.4 -0.977 30.4-118.4-132.0 145.6 23.2 -12.4 7.3 63 63 A Q E +c 36 0A 93 -2,-0.3 2,-0.3 -28,-0.2 -26,-0.2 -0.730 42.6 166.3 -82.0 130.3 20.7 -14.2 5.1 64 64 A L - 0 0 4 -28,-2.8 2,-0.7 -2,-0.4 -55,-0.3 -0.842 20.8-169.8-151.1 113.4 17.3 -12.5 5.7 65 65 A D > - 0 0 15 -2,-0.3 3,-2.1 3,-0.2 7,-0.3 -0.912 12.7-155.1-107.3 113.3 14.3 -12.9 3.4 66 66 A V T 3 S+ 0 0 10 -2,-0.7 54,-0.2 1,-0.3 -1,-0.1 0.552 89.2 68.8 -65.2 -10.3 11.6 -10.3 4.5 67 67 A R T 3 S+ 0 0 101 1,-0.1 2,-0.5 53,-0.1 -1,-0.3 0.587 95.4 63.8 -78.1 -14.5 8.8 -12.5 3.1 68 68 A D X> - 0 0 67 -3,-2.1 4,-2.0 1,-0.1 3,-0.8 -0.938 63.1-161.6-120.9 111.1 9.5 -15.1 5.9 69 69 A S H 3> S+ 0 0 76 -2,-0.5 4,-2.5 1,-0.3 5,-0.1 0.806 95.9 58.2 -59.4 -29.6 8.9 -14.2 9.5 70 70 A K H 3> S+ 0 0 162 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.837 106.1 48.3 -67.4 -36.3 11.1 -17.2 10.5 71 71 A S H <> S+ 0 0 21 -3,-0.8 4,-2.1 -6,-0.3 -2,-0.2 0.897 111.0 51.2 -70.1 -37.5 14.0 -15.7 8.5 72 72 A V H X S+ 0 0 3 -4,-2.0 4,-2.3 -7,-0.3 -2,-0.2 0.971 112.2 47.1 -62.1 -48.0 13.5 -12.3 10.2 73 73 A A H X S+ 0 0 32 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.883 110.9 50.2 -62.5 -42.6 13.5 -14.0 13.6 74 74 A A H X S+ 0 0 61 -4,-2.0 4,-1.0 1,-0.2 -1,-0.2 0.879 110.8 49.7 -67.2 -33.3 16.7 -16.1 12.9 75 75 A A H >< S+ 0 0 3 -4,-2.1 3,-0.6 2,-0.2 4,-0.4 0.926 108.8 52.6 -70.9 -42.3 18.5 -13.0 11.7 76 76 A R H >< S+ 0 0 83 -4,-2.3 3,-1.4 1,-0.3 -2,-0.2 0.889 106.3 54.0 -57.1 -39.3 17.5 -11.0 14.8 77 77 A E H 3< S+ 0 0 128 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.783 100.0 62.4 -68.5 -26.2 18.8 -13.9 17.0 78 78 A R T << S+ 0 0 161 -4,-1.0 2,-1.5 -3,-0.6 -1,-0.3 0.562 72.3 104.0 -76.1 -8.9 22.2 -13.5 15.1 79 79 A V X - 0 0 9 -3,-1.4 3,-2.3 -4,-0.4 4,-0.1 -0.627 59.0-165.1 -75.9 95.9 22.7 -9.9 16.4 80 80 A T T 3 S+ 0 0 116 -2,-1.5 -1,-0.2 1,-0.3 -4,-0.0 0.812 80.9 62.8 -55.4 -33.3 25.3 -10.9 19.0 81 81 A E T 3 S- 0 0 60 2,-0.2 -1,-0.3 -3,-0.1 3,-0.1 0.606 102.4-131.3 -66.7 -16.5 25.0 -7.5 20.9 82 82 A G S < S+ 0 0 59 -3,-2.3 2,-0.3 -6,-0.2 -2,-0.1 0.780 77.2 71.6 70.8 24.3 21.4 -8.3 21.7 83 83 A R - 0 0 72 -4,-0.1 2,-0.4 -7,-0.1 -2,-0.2 -0.965 63.7-147.6-163.5 153.0 20.2 -4.9 20.5 84 84 A V - 0 0 10 -2,-0.3 3,-0.2 41,-0.1 -79,-0.2 -0.990 10.3-177.4-127.4 120.1 19.7 -2.9 17.3 85 85 A D S S+ 0 0 27 -81,-1.8 51,-2.7 -2,-0.4 2,-0.4 0.818 77.8 25.3 -83.4 -38.9 20.3 0.8 17.5 86 86 A V E -bd 5 136A 6 -82,-2.1 -80,-2.3 49,-0.2 2,-0.5 -0.983 66.8-167.6-131.5 123.0 19.4 1.6 13.9 87 87 A L E -bd 6 137A 0 49,-2.8 51,-2.7 -2,-0.4 2,-0.6 -0.970 5.5-164.1-109.7 128.1 17.2 -0.5 11.7 88 88 A V E -bd 7 138A 0 -82,-2.8 -80,-2.6 -2,-0.5 2,-1.0 -0.962 3.5-162.9-118.2 107.5 17.2 0.3 8.0 89 89 A C E + d 0 139A 4 49,-2.5 51,-2.2 -2,-0.6 -82,-0.1 -0.828 38.2 135.4 -90.9 102.3 14.3 -1.2 6.1 90 90 A N + 0 0 25 -2,-1.0 -1,-0.2 49,-0.2 -75,-0.1 0.507 20.6 119.3-123.9 -20.3 15.5 -0.9 2.5 91 91 A A + 0 0 22 -3,-0.2 2,-0.3 22,-0.1 -82,-0.1 -0.332 41.6 151.9 -52.9 132.3 14.7 -4.3 0.8 92 92 A G - 0 0 50 -83,-0.0 2,-0.4 25,-0.0 18,-0.1 -0.991 35.9-143.7-165.8 155.0 12.3 -3.5 -2.1 93 93 A L - 0 0 74 -2,-0.3 2,-0.2 17,-0.2 21,-0.1 -0.960 13.5-144.8-118.5 146.1 11.2 -4.6 -5.5 94 94 A G - 0 0 56 -2,-0.4 2,-0.3 2,-0.0 58,-0.0 -0.621 9.6-166.4-101.4 171.3 10.2 -2.6 -8.5 95 95 A L - 0 0 33 -2,-0.2 60,-0.6 57,-0.0 2,-0.4 -0.846 8.3-179.0-158.5 119.5 7.5 -3.5 -10.9 96 96 A L + 0 0 74 -2,-0.3 56,-0.2 58,-0.1 55,-0.1 -0.979 31.4 67.5-129.4 131.3 7.0 -1.8 -14.3 97 97 A G S S- 0 0 4 54,-2.4 56,-0.3 -2,-0.4 5,-0.1 -0.766 84.1 -39.0 152.2 172.4 4.5 -2.3 -17.0 98 98 A P >> - 0 0 2 0, 0.0 3,-1.9 0, 0.0 4,-0.7 -0.396 57.4-123.6 -58.4 134.8 0.8 -2.1 -18.1 99 99 A L G >4 S+ 0 0 94 1,-0.3 3,-1.4 2,-0.2 101,-0.0 0.908 111.4 51.4 -51.1 -43.6 -1.3 -3.0 -15.1 100 100 A E G 34 S+ 0 0 110 1,-0.3 -1,-0.3 3,-0.0 100,-0.0 0.652 104.8 58.2 -72.3 -10.6 -3.1 -5.8 -17.1 101 101 A A G <4 S+ 0 0 13 -3,-1.9 2,-0.4 2,-0.1 -1,-0.3 0.529 84.9 101.0 -91.1 -9.9 0.3 -7.2 -18.2 102 102 A L S << S- 0 0 30 -3,-1.4 2,-0.1 -4,-0.7 -5,-0.1 -0.611 76.2-119.7 -79.9 137.3 1.5 -7.8 -14.6 103 103 A G > - 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