==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 19-JUN-12 4FN4 . COMPND 2 MOLECULE: SHORT CHAIN DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS ACIDOCALDARIUS; . AUTHOR A.PENNACCHIO,V.SANNINO,G.SORRENTINO,M.ROSSI,C.A.RAIA,L.ESPOS . 1016 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32875.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 800 78.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 140 13.8 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 . 1 0.1 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 . 75 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 132 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 384 37.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 2.4 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 1 7 8 4 0 4 0 4 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 8 8 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 2 A S 0 0 109 0, 0.0 2,-0.7 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 166.9 29.4 70.7 2.1 2 3 A Y >> - 0 0 20 1,-0.2 3,-2.1 2,-0.0 4,-0.5 -0.847 360.0-156.0 -97.4 112.7 28.8 71.4 5.8 3 4 A Q G >4 S+ 0 0 142 -2,-0.7 3,-1.2 1,-0.3 -1,-0.2 0.844 90.6 62.7 -54.6 -36.5 29.1 75.2 6.4 4 5 A S G 34 S+ 0 0 23 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.552 98.6 56.5 -68.9 -8.6 30.0 74.7 10.0 5 6 A L G X4 S+ 0 0 3 -3,-2.1 3,-2.0 25,-0.1 -1,-0.2 0.582 75.2 118.8 -97.9 -12.4 33.2 72.9 9.0 6 7 A K T << S- 0 0 107 -3,-1.2 26,-0.3 -4,-0.5 25,-0.2 -0.329 91.9 -4.7 -58.2 129.7 34.7 75.7 6.9 7 8 A N T 3 S+ 0 0 96 24,-2.9 2,-0.3 1,-0.2 -1,-0.3 0.572 96.3 140.1 60.7 13.9 38.0 76.8 8.3 8 9 A K < - 0 0 40 -3,-2.0 25,-2.8 1,-0.0 2,-0.6 -0.646 56.6-118.4 -83.7 145.3 37.7 74.6 11.4 9 10 A V E -a 33 0A 0 -2,-0.3 78,-2.1 23,-0.2 77,-2.0 -0.760 35.0-175.4 -90.4 121.1 40.9 72.9 12.4 10 11 A V E -ab 34 87A 0 23,-3.1 25,-3.0 -2,-0.6 2,-0.5 -0.966 16.3-154.1-123.1 126.2 40.8 69.1 12.3 11 12 A I E -ab 35 88A 0 76,-2.6 78,-3.2 -2,-0.4 2,-0.5 -0.856 14.5-172.8 -97.3 128.7 43.4 66.6 13.4 12 13 A V E > -ab 36 89A 0 23,-2.8 25,-3.0 -2,-0.5 3,-0.6 -0.971 6.7-157.6-124.2 115.4 43.2 63.3 11.5 13 14 A T E 3 S+a 37 0A 5 76,-2.1 25,-0.2 -2,-0.5 78,-0.1 -0.611 78.2 26.4 -92.1 154.1 45.5 60.4 12.6 14 15 A G T > S+ 0 0 14 23,-1.1 3,-1.1 -2,-0.2 7,-0.3 0.828 78.3 155.1 65.7 32.1 46.4 57.5 10.3 15 16 A A T < + 0 0 0 22,-2.3 23,-0.2 -3,-0.6 9,-0.1 0.613 49.4 76.0 -69.3 -13.0 45.8 60.0 7.5 16 17 A G T 3 S+ 0 0 6 21,-0.3 2,-0.3 4,-0.1 -1,-0.2 0.579 101.1 17.0 -77.9 -8.2 48.1 58.2 5.0 17 18 A S S X> S- 0 0 20 -3,-1.1 4,-1.6 30,-0.0 3,-0.8 -0.976 102.1 -13.3-157.2 166.8 45.8 55.3 4.1 18 19 A G H 3> S- 0 0 14 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 -0.011 121.0 -0.1 44.6-129.6 42.3 53.9 4.1 19 20 A I H 3> S+ 0 0 22 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.899 134.2 54.4 -58.3 -44.1 39.7 55.5 6.2 20 21 A G H <> S+ 0 0 0 -3,-0.8 4,-2.6 -6,-0.3 -1,-0.2 0.903 107.5 49.6 -58.5 -44.6 42.1 58.2 7.5 21 22 A R H X S+ 0 0 85 -4,-1.6 4,-2.1 -7,-0.3 -1,-0.2 0.916 112.9 47.9 -59.9 -43.8 43.0 59.2 4.0 22 23 A A H X S+ 0 0 5 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.846 109.7 52.5 -66.4 -35.7 39.3 59.5 3.1 23 24 A I H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 5,-0.3 0.946 109.8 49.0 -65.1 -47.6 38.6 61.5 6.2 24 25 A A H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.921 113.0 46.2 -58.4 -47.0 41.4 64.0 5.4 25 26 A K H X S+ 0 0 49 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.898 112.3 51.3 -64.4 -39.8 40.2 64.5 1.8 26 27 A K H X S+ 0 0 44 -4,-2.2 4,-0.8 2,-0.2 -2,-0.2 0.907 111.6 45.3 -66.5 -43.1 36.5 64.8 2.9 27 28 A F H ><>S+ 0 0 0 -4,-2.5 5,-2.4 1,-0.2 3,-0.8 0.913 111.9 53.8 -66.3 -39.0 37.3 67.5 5.5 28 29 A A H ><5S+ 0 0 0 -4,-2.2 3,-1.9 -5,-0.3 -2,-0.2 0.905 105.0 53.3 -61.7 -40.0 39.5 69.3 3.0 29 30 A L H 3<5S+ 0 0 98 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.715 105.5 55.0 -67.5 -18.6 36.7 69.3 0.5 30 31 A N T <<5S- 0 0 8 -4,-0.8 -1,-0.3 -3,-0.8 -2,-0.2 0.244 122.3-111.9 -94.4 11.0 34.6 71.0 3.2 31 32 A D T < 5 + 0 0 68 -3,-1.9 -24,-2.9 1,-0.2 -3,-0.2 0.744 67.0 148.4 64.1 27.9 37.3 73.6 3.4 32 33 A S < - 0 0 3 -5,-2.4 2,-0.6 -26,-0.3 -1,-0.2 -0.492 55.7-110.2 -83.0 160.4 38.5 72.6 6.9 33 34 A I E -a 9 0A 25 -25,-2.8 -23,-3.1 -28,-0.2 2,-0.5 -0.842 39.8-153.1 -91.4 123.6 42.1 73.0 7.9 34 35 A V E -ac 10 58A 0 23,-2.1 25,-2.6 -2,-0.6 2,-0.7 -0.886 19.0-164.3-110.4 129.9 43.5 69.5 8.1 35 36 A V E -ac 11 59A 0 -25,-3.0 -23,-2.8 -2,-0.5 2,-0.7 -0.935 20.3-155.4-106.3 106.6 46.5 68.3 10.2 36 37 A A E -ac 12 60A 0 23,-2.0 25,-2.8 -2,-0.7 2,-0.5 -0.782 8.7-167.9 -90.4 112.6 47.4 65.0 8.7 37 38 A V E +ac 13 61A 0 -25,-3.0 -22,-2.3 -2,-0.7 -23,-1.1 -0.882 18.1 157.3-104.2 125.7 49.1 62.7 11.3 38 39 A E E - c 0 62A 15 23,-2.2 25,-1.4 -2,-0.5 6,-0.0 -0.998 40.9-145.2-151.3 143.7 50.8 59.6 9.9 39 40 A L S S+ 0 0 92 -2,-0.3 2,-0.5 23,-0.2 -1,-0.1 0.873 84.4 69.5 -74.1 -41.5 53.5 57.1 10.9 40 41 A L > - 0 0 80 1,-0.1 4,-2.4 23,-0.1 5,-0.2 -0.726 69.8-149.9 -90.5 124.1 54.8 56.4 7.4 41 42 A E H > S+ 0 0 100 -2,-0.5 4,-2.7 1,-0.2 5,-0.2 0.869 93.5 48.4 -55.9 -49.9 56.7 59.2 5.5 42 43 A D H > S+ 0 0 125 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.913 114.2 47.3 -63.2 -40.7 55.8 58.3 1.9 43 44 A R H > S+ 0 0 84 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.902 111.0 52.5 -66.0 -40.2 52.1 57.9 2.8 44 45 A L H X S+ 0 0 11 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.949 109.9 48.1 -61.0 -47.6 52.2 61.2 4.7 45 46 A N H X S+ 0 0 62 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.900 109.3 54.5 -60.6 -39.7 53.7 63.0 1.7 46 47 A Q H X S+ 0 0 116 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.918 111.0 43.0 -60.0 -47.6 51.1 61.5 -0.7 47 48 A I H X S+ 0 0 1 -4,-2.1 4,-2.2 2,-0.2 5,-0.2 0.915 113.3 52.3 -68.1 -40.2 48.1 62.7 1.3 48 49 A V H X S+ 0 0 14 -4,-2.4 4,-2.4 -5,-0.2 5,-0.2 0.951 110.7 48.7 -58.5 -46.9 49.6 66.1 1.9 49 50 A Q H X S+ 0 0 128 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.862 108.2 54.6 -61.6 -37.1 50.2 66.4 -1.9 50 51 A E H X S+ 0 0 54 -4,-1.9 4,-0.6 2,-0.2 -1,-0.2 0.903 110.8 44.5 -64.6 -42.7 46.6 65.3 -2.6 51 52 A L H ><>S+ 0 0 0 -4,-2.2 5,-2.2 1,-0.2 3,-0.9 0.910 113.4 49.6 -70.1 -40.5 45.1 68.0 -0.4 52 53 A R H ><5S+ 0 0 148 -4,-2.4 3,-1.8 1,-0.3 -2,-0.2 0.851 102.7 61.8 -66.7 -32.5 47.5 70.8 -1.7 53 54 A G H 3<5S+ 0 0 71 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.741 103.5 50.3 -63.8 -22.0 46.7 69.8 -5.3 54 55 A M T <<5S- 0 0 60 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.412 123.3-110.4 -92.8 -1.1 43.1 70.7 -4.5 55 56 A G T < 5 + 0 0 66 -3,-1.8 2,-0.3 1,-0.2 -3,-0.2 0.723 69.9 143.9 79.6 24.6 44.3 74.0 -3.1 56 57 A K < - 0 0 53 -5,-2.2 2,-0.5 1,-0.0 -1,-0.2 -0.678 55.8-107.4-102.5 153.4 43.5 73.2 0.5 57 58 A E + 0 0 103 -2,-0.3 -23,-2.1 -25,-0.2 2,-0.3 -0.615 48.5 161.5 -76.8 119.6 45.3 74.0 3.8 58 59 A V E -c 34 0A 2 -2,-0.5 2,-0.5 -25,-0.2 -23,-0.2 -0.999 27.9-157.7-143.1 141.4 47.0 71.0 5.3 59 60 A L E -c 35 0A 32 -25,-2.6 -23,-2.0 -2,-0.3 2,-0.4 -0.984 16.8-149.7-119.3 118.0 49.8 70.4 7.8 60 61 A G E -c 36 0A 30 -2,-0.5 2,-0.4 -25,-0.2 -23,-0.2 -0.741 14.7-177.0 -90.9 133.5 51.6 67.1 7.6 61 62 A V E -c 37 0A 9 -25,-2.8 -23,-2.2 -2,-0.4 2,-0.7 -0.977 17.1-149.9-133.0 120.2 53.0 65.6 10.8 62 63 A K E +c 38 0A 124 -2,-0.4 2,-0.3 -25,-0.2 -23,-0.2 -0.798 42.5 141.0 -89.0 114.7 55.0 62.4 10.9 63 64 A A - 0 0 6 -25,-1.4 2,-0.7 -2,-0.7 -2,-0.1 -0.991 55.2-124.8-154.7 160.0 54.3 60.7 14.2 64 65 A D > - 0 0 38 -2,-0.3 3,-2.2 1,-0.1 7,-0.3 -0.926 21.6-157.7-106.8 105.8 53.7 57.5 16.1 65 66 A V T 3 S+ 0 0 13 -2,-0.7 57,-0.2 1,-0.3 58,-0.1 0.624 87.4 69.3 -63.3 -11.1 50.4 58.0 18.0 66 67 A S T 3 S+ 0 0 29 52,-0.1 2,-0.6 56,-0.1 -1,-0.3 0.549 86.3 81.1 -82.7 -6.3 51.4 55.2 20.5 67 68 A K S <> S- 0 0 114 -3,-2.2 4,-2.2 1,-0.2 3,-0.3 -0.893 71.1-152.6-103.0 117.3 54.1 57.6 21.8 68 69 A K H > S+ 0 0 47 -2,-0.6 4,-3.2 1,-0.2 5,-0.3 0.886 96.0 54.8 -53.2 -42.8 52.8 60.2 24.3 69 70 A K H > S+ 0 0 137 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.904 107.9 48.3 -60.3 -42.5 55.6 62.6 23.4 70 71 A D H > S+ 0 0 48 -3,-0.3 4,-2.2 -6,-0.3 -1,-0.2 0.913 114.3 47.6 -63.7 -42.4 54.7 62.5 19.6 71 72 A V H X S+ 0 0 0 -4,-2.2 4,-2.0 -7,-0.3 5,-0.2 0.959 111.7 47.4 -64.5 -51.8 51.0 63.0 20.5 72 73 A E H X S+ 0 0 47 -4,-3.2 4,-2.4 1,-0.2 -1,-0.2 0.891 111.5 54.7 -58.5 -36.0 51.6 65.9 22.8 73 74 A E H X S+ 0 0 58 -4,-2.2 4,-2.6 -5,-0.3 -1,-0.2 0.924 107.8 45.7 -66.5 -43.6 53.9 67.5 20.2 74 75 A F H X S+ 0 0 1 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.824 112.0 52.7 -72.3 -23.2 51.5 67.4 17.3 75 76 A V H X S+ 0 0 6 -4,-2.0 4,-2.5 2,-0.2 5,-0.2 0.955 112.0 45.0 -71.7 -47.8 48.7 68.8 19.5 76 77 A R H X S+ 0 0 128 -4,-2.4 4,-2.7 -5,-0.2 5,-0.2 0.921 114.2 50.3 -59.1 -43.7 51.0 71.7 20.6 77 78 A R H X S+ 0 0 110 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.885 109.6 50.1 -63.1 -40.4 52.1 72.2 17.0 78 79 A T H X S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 6,-0.4 0.943 114.2 44.7 -63.1 -46.7 48.5 72.3 15.7 79 80 A F H X S+ 0 0 71 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.888 114.1 48.7 -65.7 -40.4 47.6 74.9 18.4 80 81 A E H < S+ 0 0 143 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.861 117.4 42.1 -67.9 -34.8 50.6 77.0 17.8 81 82 A T H < S+ 0 0 73 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.901 133.2 16.7 -80.2 -42.3 50.1 77.0 14.1 82 83 A Y H < S- 0 0 38 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.460 88.7-131.7-113.4 -3.0 46.4 77.5 13.9 83 84 A S S < S+ 0 0 84 -4,-2.1 2,-0.3 -5,-0.3 -4,-0.2 0.524 80.1 55.8 63.8 10.3 45.4 78.8 17.4 84 85 A R - 0 0 98 -6,-0.4 2,-0.4 -76,-0.0 -2,-0.2 -0.984 58.2-154.6-163.2 157.2 42.5 76.3 17.7 85 86 A I + 0 0 0 -2,-0.3 -75,-0.1 45,-0.1 49,-0.1 -0.910 22.1 165.1-138.3 108.3 41.6 72.6 17.6 86 87 A D + 0 0 16 -77,-2.0 52,-2.0 -2,-0.4 2,-0.4 0.803 64.4 23.6 -95.9 -35.0 38.0 72.0 16.6 87 88 A V E -bd 10 138A 4 -78,-2.1 -76,-2.6 50,-0.2 2,-0.5 -0.999 56.7-165.7-138.5 136.5 37.9 68.4 15.8 88 89 A L E -bd 11 139A 0 50,-2.4 52,-2.8 -2,-0.4 2,-0.8 -0.982 5.1-166.2-123.0 116.9 40.1 65.4 16.7 89 90 A C E -bd 12 140A 1 -78,-3.2 -76,-2.1 -2,-0.5 2,-1.6 -0.867 3.8-163.8-105.7 98.3 39.7 62.2 14.7 90 91 A N E + d 0 141A 10 50,-1.5 52,-2.5 -2,-0.8 30,-0.1 -0.668 39.9 136.9 -80.9 91.8 41.5 59.4 16.6 91 92 A N + 0 0 18 -2,-1.6 -1,-0.2 50,-0.2 -77,-0.1 0.721 21.3 107.9-113.7 -28.9 41.6 57.1 13.6 92 93 A A + 0 0 20 -3,-0.3 2,-0.3 -55,-0.1 -78,-0.1 -0.205 42.3 145.3 -54.9 141.1 45.0 55.4 13.4 93 94 A G - 0 0 27 -79,-0.1 2,-0.3 24,-0.0 23,-0.1 -0.972 32.6-146.6-171.0 161.5 44.9 51.7 14.3 94 95 A I - 0 0 56 -2,-0.3 2,-0.1 18,-0.2 101,-0.1 -0.919 22.7-115.7-134.0 159.0 46.5 48.3 13.5 95 96 A M - 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