==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 18-MAR-11 3AWD . COMPND 2 MOLECULE: PUTATIVE POLYOL DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GLUCONOBACTER OXYDANS; . AUTHOR Y.ADAM YUAN,Z.YUAN . 1028 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33822.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 824 80.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 144 14.0 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 . 75 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 400 38.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 26 2.5 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 4 0 0 0 0 4 0 4 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 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 0 112 0, 0.0 4,-1.6 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 -65.4 8.4 71.5 0.6 2 2 A Y T 4 + 0 0 10 1,-0.2 4,-0.3 2,-0.2 3,-0.1 0.844 360.0 43.3 -61.2 -43.2 6.6 68.4 1.9 3 3 A M T >4 S+ 0 0 42 1,-0.2 3,-1.2 2,-0.2 -1,-0.2 0.855 109.9 58.3 -70.9 -32.3 7.3 66.0 -1.0 4 4 A E G >4 S+ 0 0 151 1,-0.3 3,-1.9 -3,-0.2 -1,-0.2 0.836 93.5 67.0 -64.4 -33.2 10.9 67.2 -1.2 5 5 A K G 3< S+ 0 0 29 -4,-1.6 234,-1.1 1,-0.3 233,-0.7 0.702 93.5 61.2 -59.8 -21.1 11.5 66.2 2.4 6 6 A L G < S+ 0 0 6 -3,-1.2 -1,-0.3 -4,-0.3 -2,-0.2 0.602 84.1 101.9 -84.1 -10.8 11.0 62.6 1.3 7 7 A R < - 0 0 91 -3,-1.9 231,-0.4 -4,-0.2 27,-0.2 -0.430 46.9-172.1 -80.1 147.4 14.0 62.6 -1.1 8 8 A L > + 0 0 0 25,-3.3 3,-2.1 22,-0.2 28,-0.3 -0.028 21.6 169.9-122.8 27.8 17.4 61.1 -0.3 9 9 A D T 3 - 0 0 75 24,-0.4 26,-0.2 1,-0.3 25,-0.1 -0.171 69.7 -4.7 -54.2 125.6 19.4 62.3 -3.2 10 10 A N T 3 S+ 0 0 149 24,-1.8 -1,-0.3 1,-0.2 2,-0.3 0.360 95.1 137.1 76.6 -1.0 23.2 61.7 -2.9 11 11 A R < - 0 0 64 -3,-2.1 25,-2.9 23,-0.1 2,-0.5 -0.575 52.3-129.8 -80.3 139.3 22.9 60.4 0.6 12 12 A V E -a 36 0A 8 -2,-0.3 78,-2.1 23,-0.2 77,-2.0 -0.799 27.6-174.1 -97.2 123.7 25.0 57.3 1.4 13 13 A A E -ab 37 90A 0 23,-3.0 25,-3.3 -2,-0.5 2,-0.5 -0.955 15.5-159.9-122.0 132.3 23.2 54.4 3.0 14 14 A I E -ab 38 91A 2 76,-2.5 78,-2.8 -2,-0.4 2,-0.6 -0.950 9.8-166.6-103.8 129.7 24.5 51.1 4.4 15 15 A V E > -ab 39 92A 0 23,-2.5 25,-2.7 -2,-0.5 3,-1.1 -0.943 9.6-149.9-116.9 107.7 21.9 48.4 4.8 16 16 A T E 3 S+ab 40 93A 2 76,-2.1 78,-1.3 -2,-0.6 25,-0.2 -0.518 88.4 17.9 -72.3 145.2 23.0 45.4 6.9 17 17 A G T > S+ 0 0 20 23,-1.9 3,-0.7 77,-0.2 6,-0.4 0.790 89.5 144.5 60.4 30.4 21.3 42.1 5.8 18 18 A G T < + 0 0 0 -3,-1.1 9,-0.2 22,-1.0 23,-0.1 0.449 39.2 83.6 -81.8 -1.3 20.6 44.0 2.6 19 19 A A T 3 S+ 0 0 2 21,-0.2 2,-0.3 4,-0.1 -1,-0.2 0.690 99.5 4.3 -80.8 -18.7 20.9 41.2 0.1 20 20 A Q S X> S+ 0 0 72 -3,-0.7 4,-1.7 30,-0.0 3,-0.7 -0.942 104.1 3.0-152.4 172.3 17.4 39.8 0.4 21 21 A N H 3> S- 0 0 40 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 -0.098 123.3 -1.8 53.3-129.6 13.9 40.0 1.9 22 22 A I H 3> S+ 0 0 28 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.932 136.6 53.2 -62.3 -45.2 13.3 43.0 4.2 23 23 A G H <> S+ 0 0 2 -3,-0.7 4,-2.9 -6,-0.4 -2,-0.2 0.919 109.1 47.7 -52.9 -50.0 16.8 44.3 3.7 24 24 A L H X S+ 0 0 49 -4,-1.7 4,-2.5 -7,-0.3 -1,-0.2 0.873 110.5 52.1 -63.3 -37.5 16.6 44.2 -0.1 25 25 A A H X S+ 0 0 10 -4,-2.0 4,-2.8 2,-0.2 -1,-0.2 0.907 110.5 48.9 -61.9 -42.3 13.2 46.0 -0.0 26 26 A C H X S+ 0 0 1 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.929 110.1 51.2 -63.3 -45.0 14.8 48.7 2.1 27 27 A V H X S+ 0 0 0 -4,-2.9 4,-2.6 2,-0.2 -2,-0.2 0.931 112.0 47.2 -53.5 -49.0 17.7 48.9 -0.3 28 28 A T H X S+ 0 0 24 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.927 112.3 48.8 -61.6 -48.0 15.3 49.3 -3.2 29 29 A A H X S+ 0 0 0 -4,-2.8 4,-1.6 2,-0.2 -1,-0.2 0.916 113.1 46.8 -58.1 -47.9 13.2 52.0 -1.4 30 30 A L H <>S+ 0 0 0 -4,-2.7 5,-2.2 1,-0.2 3,-0.2 0.936 113.1 49.6 -60.6 -46.9 16.2 54.0 -0.4 31 31 A A H ><5S+ 0 0 7 -4,-2.6 3,-1.5 -5,-0.2 -2,-0.2 0.888 108.3 52.8 -60.0 -42.4 17.6 53.8 -4.0 32 32 A E H 3<5S+ 0 0 45 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.819 104.6 56.7 -64.4 -29.4 14.3 54.9 -5.5 33 33 A A T 3<5S- 0 0 0 -4,-1.6 -25,-3.3 -3,-0.2 -24,-0.4 0.469 130.6 -96.3 -79.6 -2.3 14.3 57.9 -3.2 34 34 A G T < 5S+ 0 0 23 -3,-1.5 -24,-1.8 1,-0.3 -3,-0.2 0.401 75.2 144.6 106.6 0.7 17.7 58.9 -4.7 35 35 A A < - 0 0 4 -5,-2.2 2,-0.7 -26,-0.2 25,-0.3 -0.337 53.6-124.5 -74.9 150.0 20.2 57.4 -2.2 36 36 A R E -a 12 0A 37 -25,-2.9 -23,-3.0 -28,-0.3 2,-0.4 -0.871 41.5-160.5 -86.7 112.7 23.6 55.8 -2.9 37 37 A V E -ac 13 61A 0 23,-1.9 25,-2.8 -2,-0.7 2,-0.5 -0.857 20.0-165.4-113.4 133.5 23.1 52.4 -1.3 38 38 A I E -ac 14 62A 2 -25,-3.3 -23,-2.5 -2,-0.4 2,-0.6 -0.960 17.3-142.1-112.1 118.4 25.6 49.8 -0.1 39 39 A I E -ac 15 63A 0 23,-3.1 25,-2.7 -2,-0.5 2,-0.6 -0.701 15.3-165.8 -75.3 118.1 24.4 46.3 0.7 40 40 A A E +ac 16 64A 3 -25,-2.7 -23,-1.9 -2,-0.6 -22,-1.0 -0.943 27.9 145.2-109.3 113.3 26.2 45.0 3.7 41 41 A D E - c 0 65A 17 23,-1.7 25,-2.0 -2,-0.6 26,-0.1 -0.976 58.5-125.3-151.4 154.7 25.7 41.2 4.0 42 42 A L S S+ 0 0 113 -2,-0.3 2,-0.9 23,-0.2 -1,-0.1 0.846 97.3 74.8 -70.3 -36.0 27.3 37.9 5.0 43 43 A D > - 0 0 71 1,-0.2 4,-1.9 23,-0.1 5,-0.2 -0.708 60.1-174.6 -84.8 105.0 26.6 36.4 1.6 44 44 A E H > S+ 0 0 128 -2,-0.9 4,-2.3 2,-0.2 -1,-0.2 0.895 84.3 50.6 -64.3 -41.6 29.0 37.9 -1.0 45 45 A A H > S+ 0 0 66 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.942 110.2 47.3 -63.1 -53.7 27.3 36.1 -3.9 46 46 A M H > S+ 0 0 58 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.927 113.2 49.2 -52.5 -51.8 23.7 37.3 -3.0 47 47 A A H X S+ 0 0 2 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.936 111.0 48.9 -56.0 -51.1 24.8 40.9 -2.5 48 48 A T H X S+ 0 0 80 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.907 112.8 48.4 -58.3 -44.0 26.7 41.0 -5.8 49 49 A K H X S+ 0 0 129 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.901 111.1 49.9 -59.9 -45.8 23.6 39.5 -7.7 50 50 A A H X S+ 0 0 5 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.891 106.8 56.1 -60.6 -41.1 21.3 42.0 -6.0 51 51 A V H X S+ 0 0 11 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.871 106.6 50.5 -58.1 -39.9 23.6 44.8 -7.0 52 52 A E H X S+ 0 0 129 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.922 109.7 48.9 -66.7 -47.1 23.3 43.7 -10.7 53 53 A D H X S+ 0 0 78 -4,-2.0 4,-0.7 2,-0.2 -2,-0.2 0.881 114.8 45.8 -57.2 -43.3 19.5 43.6 -10.6 54 54 A L H ><>S+ 0 0 7 -4,-2.2 5,-2.4 2,-0.2 3,-0.7 0.880 110.7 50.2 -73.7 -39.8 19.4 47.1 -9.1 55 55 A R H ><5S+ 0 0 137 -4,-2.4 3,-1.5 1,-0.2 -1,-0.2 0.844 103.8 63.5 -62.6 -32.3 21.9 48.7 -11.4 56 56 A M H 3<5S+ 0 0 153 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.783 103.2 46.9 -58.7 -32.8 19.8 47.1 -14.2 57 57 A E T <<5S- 0 0 126 -3,-0.7 -1,-0.3 -4,-0.7 -2,-0.2 0.324 129.8 -99.3 -92.8 4.8 17.0 49.4 -13.0 58 58 A G T < 5S+ 0 0 67 -3,-1.5 2,-0.3 1,-0.3 -3,-0.2 0.654 72.4 148.2 91.2 18.8 19.4 52.4 -13.0 59 59 A H < - 0 0 33 -5,-2.4 2,-1.6 -8,-0.1 -1,-0.3 -0.646 54.0-125.7 -92.0 144.0 20.2 52.5 -9.3 60 60 A D + 0 0 99 -25,-0.3 -23,-1.9 -2,-0.3 2,-0.4 -0.653 55.5 154.1 -81.4 81.7 23.4 53.6 -7.7 61 61 A V E +c 37 0A 0 -2,-1.6 2,-0.2 -10,-0.2 -23,-0.2 -0.951 17.6 170.3-123.4 134.4 24.0 50.4 -5.7 62 62 A S E -c 38 0A 31 -25,-2.8 -23,-3.1 -2,-0.4 2,-0.3 -0.758 17.6-134.4-130.4 179.9 27.1 48.7 -4.3 63 63 A S E -c 39 0A 30 -25,-0.3 2,-0.3 -2,-0.2 -23,-0.2 -0.974 14.3-178.8-140.2 149.2 28.1 45.9 -2.0 64 64 A V E -c 40 0A 35 -25,-2.7 -23,-1.7 -2,-0.3 2,-0.4 -0.986 32.8-114.7-143.2 146.1 30.4 44.9 0.9 65 65 A V E +c 41 0A 60 -2,-0.3 2,-0.3 -25,-0.2 -23,-0.2 -0.658 41.0 172.3 -77.8 128.7 30.9 41.7 2.8 66 66 A M - 0 0 7 -25,-2.0 2,-0.6 -2,-0.4 -49,-0.1 -0.990 24.3-163.9-142.0 135.4 29.9 42.0 6.5 67 67 A D > - 0 0 48 -2,-0.3 3,-1.9 3,-0.3 7,-0.5 -0.952 8.1-160.9-116.2 109.7 29.6 39.5 9.3 68 68 A V T 3 S+ 0 0 14 -2,-0.6 57,-0.2 1,-0.3 58,-0.1 0.572 89.6 61.9 -70.2 -9.7 27.6 41.1 12.3 69 69 A T T 3 S+ 0 0 50 1,-0.1 2,-0.5 56,-0.1 -1,-0.3 0.516 98.3 68.1 -84.8 -7.6 28.9 38.4 14.7 70 70 A N <> - 0 0 70 -3,-1.9 4,-2.3 1,-0.2 -3,-0.3 -0.929 64.0-162.1-123.4 110.4 32.5 39.7 14.0 71 71 A T H > S+ 0 0 25 -2,-0.5 4,-2.9 1,-0.2 5,-0.2 0.904 95.1 51.5 -53.5 -48.1 33.5 43.2 15.2 72 72 A E H > S+ 0 0 131 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.894 109.6 50.3 -56.8 -44.7 36.6 43.2 12.8 73 73 A S H > S+ 0 0 27 -6,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.919 113.1 46.0 -59.4 -45.9 34.3 42.3 9.9 74 74 A V H X S+ 0 0 1 -4,-2.3 4,-2.8 -7,-0.5 5,-0.2 0.944 114.7 46.2 -63.8 -48.4 31.8 45.1 10.7 75 75 A Q H X S+ 0 0 54 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.871 114.0 48.2 -65.6 -38.9 34.5 47.7 11.3 76 76 A N H X S+ 0 0 75 -4,-2.5 4,-2.0 -5,-0.2 -1,-0.2 0.887 113.0 48.8 -65.1 -40.9 36.4 46.8 8.1 77 77 A A H X S+ 0 0 5 -4,-2.2 4,-1.3 -5,-0.2 -2,-0.2 0.940 114.9 43.9 -66.5 -48.1 33.2 46.8 6.1 78 78 A V H X S+ 0 0 4 -4,-2.8 4,-2.5 2,-0.2 3,-0.3 0.914 112.0 53.0 -62.5 -46.6 32.1 50.3 7.5 79 79 A R H X S+ 0 0 124 -4,-2.6 4,-2.9 1,-0.2 -1,-0.2 0.914 108.7 50.1 -56.3 -44.0 35.6 51.8 7.1 80 80 A S H X S+ 0 0 35 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.785 110.2 49.5 -70.2 -27.9 35.8 50.8 3.4 81 81 A V H X S+ 0 0 6 -4,-1.3 4,-2.9 -3,-0.3 5,-0.4 0.922 112.0 48.4 -69.9 -44.3 32.4 52.3 2.7 82 82 A H H X S+ 0 0 49 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.916 112.0 51.6 -60.0 -44.7 33.5 55.5 4.4 83 83 A E H < S+ 0 0 131 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.908 117.9 34.9 -52.7 -53.4 36.7 55.3 2.3 84 84 A Q H < S+ 0 0 145 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.834 128.3 34.1 -79.5 -34.0 35.0 55.0 -1.1 85 85 A E H < S- 0 0 54 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.668 89.6-139.7 -99.4 -20.9 31.9 57.1 -0.4 86 86 A G S < S+ 0 0 54 -4,-2.4 2,-0.3 -5,-0.4 -4,-0.1 0.256 77.3 40.4 83.3 -11.9 33.4 59.8 1.9 87 87 A R - 0 0 83 -6,-0.3 2,-0.3 50,-0.0 -2,-0.1 -0.974 60.9-148.8-158.8 152.3 30.3 59.9 4.1 88 88 A V + 0 0 0 -2,-0.3 -75,-0.2 42,-0.1 49,-0.1 -0.904 24.9 163.3-130.2 113.0 27.8 57.6 5.8 89 89 A D + 0 0 17 -77,-2.0 52,-1.7 -2,-0.3 2,-0.4 0.746 62.5 31.0 -96.5 -29.4 24.4 59.4 6.1 90 90 A I E -bd 13 141A 1 -78,-2.1 -76,-2.5 50,-0.2 2,-0.4 -0.993 52.9-171.4-139.0 135.8 22.1 56.4 6.8 91 91 A L E -bd 14 142A 1 50,-2.1 52,-2.6 -2,-0.4 2,-0.5 -0.997 1.9-173.5-121.9 127.1 22.3 53.0 8.4 92 92 A V E -bd 15 143A 0 -78,-2.8 -76,-2.1 -2,-0.4 2,-0.8 -0.983 14.0-157.6-113.5 116.3 19.4 50.5 8.1 93 93 A A E +bd 16 144A 1 50,-2.5 52,-2.7 -2,-0.5 -76,-0.1 -0.817 34.0 145.6-100.4 101.9 20.2 47.5 10.3 94 94 A C + 0 0 20 -78,-1.3 -77,-0.2 -2,-0.8 -1,-0.2 0.560 25.6 125.9-109.9 -13.9 18.3 44.4 9.2 95 95 A A + 0 0 17 -55,-0.1 2,-0.3 27,-0.1 50,-0.1 -0.230 39.1 118.4 -55.1 128.1 20.8 41.7 9.9 96 96 A G - 0 0 38 26,-0.0 2,-0.3 2,-0.0 19,-0.1 -0.958 43.8-146.2-180.0 161.1 19.1 39.1 12.1 97 97 A I - 0 0 49 -2,-0.3 2,-0.5 18,-0.2 22,-0.1 -0.954 9.5-145.0-138.7 161.0 17.9 35.5 12.5 98 98 A C - 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