==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 09-FEB-10 3LQF . COMPND 2 MOLECULE: GALACTITOL DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOBACTER SPHAEROIDES; . AUTHOR Y.CARIUS,H.CHRISTIAN,A.FAUST,P.KORNBERGER,U.ZANDER,B.U.KLINK . 1014 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31850.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 795 78.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 156 15.4 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 . 62 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 135 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 375 37.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 2.1 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 3 1 0 0 1 4 1 7 8 0 4 0 0 3 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 0 0 12 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 1 A M 0 0 101 0, 0.0 2,-0.9 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 167.7 4.5 37.0 32.0 2 2 A D 0 0 109 1,-0.1 4,-0.8 3,-0.0 538,-0.0 -0.849 360.0 360.0 -91.3 105.8 0.9 36.1 31.0 3 3 A Y 0 0 23 -2,-0.9 4,-0.4 2,-0.2 -1,-0.1 0.748 360.0 360.0 -69.3 360.0 0.8 32.3 31.3 4 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 5 5 A T > 0 0 104 0, 0.0 3,-2.0 0, 0.0 -2,-0.2 0.000 360.0 360.0 360.0 -0.4 -1.0 33.1 26.4 6 6 A V T 3 + 0 0 12 -4,-0.8 230,-1.1 1,-0.3 231,-0.2 0.735 360.0 53.1 -64.3 -23.0 2.7 32.2 26.7 7 7 A F T 3 S+ 0 0 16 -4,-0.4 -1,-0.3 228,-0.2 2,-0.1 0.424 90.3 107.4 -89.6 1.7 2.3 29.0 24.6 8 8 A R < - 0 0 60 -3,-2.0 27,-0.2 1,-0.1 228,-0.1 -0.404 53.4-161.0 -83.5 156.8 0.7 30.9 21.7 9 9 A L > + 0 0 8 25,-2.9 3,-2.4 22,-0.2 28,-0.2 0.025 31.8 156.5-121.5 21.5 2.3 31.7 18.3 10 10 A D T 3 S+ 0 0 101 24,-0.4 26,-0.2 1,-0.3 25,-0.1 -0.241 70.9 16.9 -55.9 134.3 -0.1 34.5 17.2 11 11 A G T 3 S+ 0 0 87 24,-0.9 -1,-0.3 1,-0.3 2,-0.1 0.169 103.1 118.5 89.0 -18.5 1.6 36.8 14.7 12 12 A A < - 0 0 17 -3,-2.4 25,-2.9 23,-0.1 2,-0.4 -0.443 52.2-150.7 -85.1 156.4 4.3 34.2 13.9 13 13 A C E -a 37 0A 4 72,-0.2 74,-2.0 23,-0.2 75,-1.5 -0.992 15.3-165.4-122.3 120.3 5.1 32.5 10.6 14 14 A A E -ab 38 88A 0 23,-2.8 25,-2.8 -2,-0.4 2,-0.4 -0.901 11.2-151.3-108.1 131.6 6.7 29.0 10.8 15 15 A A E -ab 39 89A 0 73,-2.8 75,-2.6 -2,-0.4 2,-0.4 -0.850 18.0-169.0 -93.5 132.9 8.4 27.1 8.0 16 16 A V E > -ab 40 90A 0 23,-2.7 25,-2.4 -2,-0.4 3,-0.6 -0.972 10.1-155.3-129.8 119.3 8.0 23.3 8.4 17 17 A T E 3 S+ab 41 91A 2 73,-2.6 75,-0.9 -2,-0.4 25,-0.2 -0.653 85.9 30.5 -85.9 145.9 10.0 20.8 6.4 18 18 A G T > S+ 0 0 12 23,-1.1 3,-1.2 -2,-0.3 7,-0.4 0.767 77.6 148.7 74.3 23.3 8.3 17.3 6.1 19 19 A A T < + 0 0 0 22,-2.1 23,-0.2 -3,-0.6 9,-0.1 0.617 51.9 72.9 -65.8 -14.8 5.0 19.1 6.3 20 20 A G T 3 S+ 0 0 8 21,-0.3 2,-0.3 5,-0.1 -1,-0.2 0.606 103.7 12.5 -79.4 -14.3 3.2 16.6 4.1 21 21 A S S X> S- 0 0 54 -3,-1.2 4,-1.5 30,-0.0 3,-0.7 -0.975 100.0 -10.5-157.1 159.5 3.0 13.7 6.6 22 22 A G H 3> S- 0 0 22 -2,-0.3 4,-1.9 1,-0.2 5,-0.1 -0.085 117.8 -0.0 60.9-128.5 3.4 12.3 10.1 23 23 A I H 3> S+ 0 0 32 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.888 132.3 55.7 -68.2 -42.7 5.0 14.4 12.8 24 24 A G H <> S+ 0 0 1 -3,-0.7 4,-2.3 -6,-0.3 -2,-0.2 0.925 110.3 44.5 -55.1 -48.6 5.6 17.4 10.4 25 25 A L H X S+ 0 0 19 -4,-1.5 4,-2.2 -7,-0.4 -1,-0.2 0.902 112.9 50.8 -69.3 -38.1 1.9 17.6 9.5 26 26 A E H X S+ 0 0 28 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.916 108.7 51.9 -66.0 -39.1 0.8 17.2 13.1 27 27 A I H X S+ 0 0 0 -4,-3.0 4,-2.8 1,-0.2 5,-0.2 0.903 107.1 53.8 -60.9 -42.4 3.2 20.0 14.1 28 28 A C H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.927 108.6 49.2 -55.3 -43.9 1.6 22.1 11.3 29 29 A R H X S+ 0 0 71 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.926 112.7 48.1 -61.5 -43.3 -1.9 21.4 12.9 30 30 A A H X S+ 0 0 0 -4,-2.4 4,-1.0 1,-0.2 -2,-0.2 0.898 113.4 46.0 -64.0 -42.8 -0.5 22.4 16.3 31 31 A F H <>S+ 0 0 0 -4,-2.8 5,-2.6 2,-0.2 -1,-0.2 0.881 112.4 50.0 -71.6 -39.4 1.1 25.6 15.1 32 32 A A H ><5S+ 0 0 27 -4,-2.5 3,-1.9 -5,-0.2 -2,-0.2 0.945 109.2 52.1 -61.5 -46.5 -2.0 26.6 13.1 33 33 A A H 3<5S+ 0 0 18 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.779 108.2 54.3 -59.0 -25.2 -4.2 26.0 16.1 34 34 A S T 3<5S- 0 0 2 -4,-1.0 -25,-2.9 -5,-0.1 -24,-0.4 0.323 127.6 -93.4 -97.2 5.8 -1.9 28.2 18.1 35 35 A G T < 5S+ 0 0 26 -3,-1.9 -24,-0.9 1,-0.3 -3,-0.2 0.437 77.9 136.1 103.3 0.9 -2.1 31.2 15.8 36 36 A A < - 0 0 4 -5,-2.6 -1,-0.3 -26,-0.2 2,-0.3 -0.495 48.3-135.3 -81.0 147.7 0.8 30.7 13.4 37 37 A R E -a 13 0A 124 -25,-2.9 -23,-2.8 -28,-0.2 2,-0.4 -0.698 32.4-134.6 -89.1 158.7 0.9 31.1 9.6 38 38 A L E -ac 14 59A 0 20,-2.8 22,-2.4 -2,-0.3 23,-1.6 -0.925 24.4-162.4-127.5 139.9 2.7 28.3 7.8 39 39 A I E -ac 15 61A 0 -25,-2.8 -23,-2.7 -2,-0.4 2,-0.5 -0.980 27.0-152.9-109.0 114.5 5.2 27.7 5.1 40 40 A L E -ac 16 62A 0 21,-2.5 23,-3.7 -2,-0.6 2,-0.4 -0.782 14.7-177.7 -94.2 126.5 4.8 24.1 4.1 41 41 A I E +ac 17 63A 0 -25,-2.4 -22,-2.1 -2,-0.5 -23,-1.1 -0.997 18.5 137.3-123.9 128.2 7.9 22.4 2.6 42 42 A D E - c 0 64A 22 21,-1.6 23,-1.5 -2,-0.4 24,-0.1 -0.934 53.1-129.3-164.1 150.0 7.9 18.7 1.4 43 43 A R S S+ 0 0 165 -2,-0.3 2,-0.8 21,-0.2 23,-0.1 0.620 92.3 82.0 -76.7 -14.3 9.3 16.9 -1.6 44 44 A E > - 0 0 105 1,-0.2 4,-2.4 21,-0.1 5,-0.2 -0.825 59.9-169.9-100.7 102.6 5.9 15.3 -2.3 45 45 A A H > S+ 0 0 45 -2,-0.8 4,-1.8 1,-0.2 -1,-0.2 0.903 87.7 48.8 -56.8 -47.5 3.7 17.8 -4.2 46 46 A A H > S+ 0 0 60 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.904 110.8 49.7 -62.3 -45.6 0.5 15.7 -3.8 47 47 A A H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.899 110.2 52.2 -58.3 -42.3 1.1 15.3 -0.0 48 48 A L H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.830 106.8 52.6 -61.3 -40.2 1.6 19.0 0.3 49 49 A D H X S+ 0 0 75 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.903 109.4 48.5 -62.3 -43.1 -1.7 19.8 -1.5 50 50 A R H X S+ 0 0 160 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.935 113.7 47.6 -63.7 -44.2 -3.5 17.5 0.9 51 51 A A H X S+ 0 0 1 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.929 112.2 49.0 -56.9 -49.4 -1.8 19.2 3.8 52 52 A A H X S+ 0 0 7 -4,-2.8 4,-1.8 1,-0.2 7,-0.2 0.888 110.0 51.8 -62.5 -39.4 -2.6 22.7 2.5 53 53 A Q H < S+ 0 0 167 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.947 113.9 43.2 -61.1 -50.3 -6.2 21.7 1.9 54 54 A E H < S+ 0 0 110 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.879 115.3 48.0 -63.3 -41.0 -6.6 20.5 5.5 55 55 A L H >< S+ 0 0 19 -4,-2.8 3,-1.4 1,-0.2 -1,-0.2 0.667 86.8 175.5 -82.1 -19.4 -4.7 23.4 7.0 56 56 A G G >< + 0 0 40 -4,-1.8 3,-1.6 1,-0.2 -1,-0.2 -0.203 59.0 8.5 65.5-130.8 -6.7 26.1 5.1 57 57 A A G 3 S+ 0 0 105 1,-0.3 -1,-0.2 -4,-0.1 -2,-0.1 0.669 115.2 74.7 -66.7 -19.2 -6.1 29.8 5.7 58 58 A A G < S+ 0 0 19 -3,-1.4 -20,-2.8 -21,-0.1 2,-0.7 0.742 75.9 95.7 -66.0 -21.5 -3.1 29.2 8.0 59 59 A V E < +c 38 0A 30 -3,-1.6 -20,-0.2 -22,-0.2 3,-0.1 -0.602 43.2 172.6 -79.9 111.1 -1.0 28.4 4.9 60 60 A A E S- 0 0 32 -22,-2.4 2,-0.3 -2,-0.7 -21,-0.2 0.884 71.5 -11.5 -78.7 -42.8 1.0 31.3 3.7 61 61 A A E -c 39 0A 11 -23,-1.6 -21,-2.5 2,-0.0 2,-0.4 -0.982 53.7-146.9-153.2 158.8 2.9 29.3 1.1 62 62 A R E -c 40 0A 110 -2,-0.3 2,-0.5 -23,-0.2 -21,-0.2 -0.999 16.9-165.0-130.1 130.4 3.7 25.7 0.0 63 63 A I E -c 41 0A 11 -23,-3.7 -21,-1.6 -2,-0.4 2,-0.7 -0.964 12.9-150.3-124.1 116.4 7.0 24.9 -1.4 64 64 A V E +c 42 0A 83 -2,-0.5 2,-0.3 -23,-0.2 -21,-0.2 -0.761 47.5 133.7 -82.5 114.1 7.7 21.7 -3.3 65 65 A A - 0 0 13 -23,-1.5 2,-0.6 -2,-0.7 -21,-0.1 -0.992 56.6-121.1-164.8 148.8 11.4 21.1 -2.6 66 66 A D > - 0 0 47 -2,-0.3 3,-2.6 1,-0.1 6,-0.2 -0.884 19.3-144.4 -99.8 120.9 14.0 18.5 -1.5 67 67 A V T 3 S+ 0 0 11 -2,-0.6 55,-0.2 1,-0.3 56,-0.1 0.739 100.9 63.6 -54.9 -23.3 15.9 19.5 1.7 68 68 A T T 3 S+ 0 0 44 1,-0.1 2,-1.0 54,-0.1 -1,-0.3 0.604 83.9 84.1 -76.7 -12.4 19.0 17.9 0.2 69 69 A D <> - 0 0 76 -3,-2.6 4,-1.6 1,-0.2 3,-0.3 -0.806 63.7-172.8 -89.4 97.5 18.8 20.5 -2.6 70 70 A A H > S+ 0 0 6 -2,-1.0 4,-2.3 1,-0.3 -1,-0.2 0.887 83.4 54.6 -63.2 -40.5 20.7 23.3 -0.9 71 71 A E H > S+ 0 0 162 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.874 107.2 51.9 -58.8 -37.7 19.9 25.7 -3.7 72 72 A A H > S+ 0 0 22 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.846 108.1 50.1 -69.0 -34.1 16.2 24.9 -3.3 73 73 A M H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.908 110.2 51.7 -68.4 -40.6 16.3 25.6 0.4 74 74 A T H X S+ 0 0 73 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.942 114.2 42.0 -59.1 -49.4 18.0 28.9 -0.3 75 75 A A H X S+ 0 0 58 -4,-2.5 4,-3.2 1,-0.2 5,-0.2 0.880 111.4 56.6 -64.4 -38.6 15.2 29.9 -2.9 76 76 A A H X S+ 0 0 2 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.915 108.0 47.4 -61.4 -42.3 12.5 28.5 -0.5 77 77 A A H X S+ 0 0 6 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.897 113.2 48.2 -67.2 -39.0 13.7 30.9 2.2 78 78 A A H X S+ 0 0 64 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.909 112.7 49.3 -65.8 -41.6 13.8 33.9 -0.2 79 79 A E H X S+ 0 0 95 -4,-3.2 4,-1.0 2,-0.2 -2,-0.2 0.928 113.2 46.6 -61.7 -45.3 10.3 32.9 -1.5 80 80 A A H X S+ 0 0 0 -4,-2.6 4,-3.0 1,-0.2 3,-0.5 0.899 110.4 52.1 -65.2 -42.0 9.0 32.7 2.1 81 81 A E H < S+ 0 0 55 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.778 104.3 55.8 -65.2 -31.2 10.6 36.0 3.2 82 82 A A H < S+ 0 0 94 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.785 116.7 39.5 -70.4 -24.0 9.0 37.8 0.2 83 83 A V H < S- 0 0 71 -4,-1.0 -2,-0.2 -3,-0.5 -1,-0.2 0.830 135.5 -23.6 -93.2 -41.6 5.7 36.6 1.5 84 84 A A S < S- 0 0 5 -4,-3.0 -1,-0.3 -5,-0.1 2,-0.2 -0.939 70.2 -91.4-166.3 148.1 6.2 36.9 5.3 85 85 A P - 0 0 75 0, 0.0 2,-0.6 0, 0.0 -72,-0.2 -0.531 42.4-139.8 -63.3 129.2 9.1 37.1 7.9 86 86 A V + 0 0 0 -2,-0.2 -72,-0.2 1,-0.1 3,-0.1 -0.852 31.0 167.7 -90.9 118.6 9.7 33.5 9.0 87 87 A S + 0 0 36 -74,-2.0 51,-1.9 -2,-0.6 2,-0.4 0.535 61.6 47.8-110.1 -7.2 10.4 33.5 12.7 88 88 A I E -bd 14 138A 6 -75,-1.5 -73,-2.8 49,-0.2 2,-0.4 -0.997 59.7-172.0-135.6 135.4 10.1 29.8 13.4 89 89 A L E -bd 15 139A 0 49,-2.3 51,-2.8 -2,-0.4 2,-0.5 -0.998 3.1-169.0-127.5 134.7 11.6 26.8 11.6 90 90 A V E -bd 16 140A 0 -75,-2.6 -73,-2.6 -2,-0.4 2,-1.1 -0.982 8.9-157.8-119.8 119.0 10.9 23.1 12.2 91 91 A N E +bd 17 141A 4 49,-1.9 51,-2.2 -2,-0.5 -73,-0.1 -0.784 37.1 142.7 -94.8 92.2 13.2 20.6 10.5 92 92 A S + 0 0 22 -2,-1.1 2,-0.3 -75,-0.9 -68,-0.3 0.325 29.5 113.2-113.7 5.8 11.0 17.5 10.4 93 93 A A + 0 0 24 -3,-0.1 2,-0.3 22,-0.1 49,-0.1 -0.614 44.3 133.3 -79.9 133.6 12.0 16.0 7.0 94 94 A G - 0 0 24 -2,-0.3 2,-0.3 25,-0.0 18,-0.1 -0.934 36.7-150.6-179.7 151.5 13.8 12.8 7.7 95 95 A I - 0 0 31 -2,-0.3 2,-0.4 17,-0.2 21,-0.1 -0.950 4.2-152.2-134.3 156.5 14.2 9.2 6.7 96 96 A A - 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