==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 18-JUL-06 2HQ1 . COMPND 2 MOLECULE: GLUCOSE/RIBITOL DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM THERMOCELLUM; . AUTHOR SOUTHEAST COLLABORATORY FOR STRUCTURAL GENOMICS (SECSG), . 221 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10445.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 79.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 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 . 16 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 89 40.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 3.2 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 1 0 1 0 1 0 0 1 2 0 0 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 3 1 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 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 M > 0 0 157 0, 0.0 3,-1.6 0, 0.0 27,-0.1 0.000 360.0 360.0 360.0-142.0 -3.7 14.8 28.8 2 2 A Q T 3 + 0 0 107 1,-0.3 205,-0.2 28,-0.0 27,-0.2 0.754 360.0 34.6 -55.2 -33.3 -4.9 18.3 29.6 3 3 A L T > S+ 0 0 0 25,-3.3 3,-2.4 22,-0.2 28,-0.3 0.111 80.2 153.2-113.9 20.8 -5.7 19.2 26.0 4 4 A K T < S+ 0 0 67 -3,-1.6 26,-0.2 24,-0.4 3,-0.1 -0.251 74.7 9.7 -51.4 128.5 -6.9 15.8 24.7 5 5 A G T 3 S+ 0 0 56 24,-0.8 -1,-0.3 1,-0.3 2,-0.2 0.446 104.5 116.8 77.8 0.5 -9.3 16.3 21.8 6 6 A K < - 0 0 47 -3,-2.4 25,-3.4 23,-0.2 2,-0.5 -0.678 57.4-137.4 -96.3 155.9 -8.6 20.0 21.5 7 7 A T E -a 31 0A 0 -2,-0.2 79,-2.0 23,-0.2 78,-1.8 -0.960 15.7-168.4-116.1 127.7 -7.0 21.7 18.5 8 8 A A E -ab 32 86A 0 23,-3.3 25,-2.5 -2,-0.5 2,-0.5 -0.967 8.3-158.2-117.0 129.8 -4.3 24.4 18.7 9 9 A I E -ab 33 87A 0 77,-2.8 79,-3.4 -2,-0.5 2,-0.5 -0.925 10.5-172.2 -98.5 126.0 -3.1 26.6 15.9 10 10 A V E -ab 34 88A 0 23,-2.1 25,-0.6 -2,-0.5 3,-0.5 -0.974 13.2-147.1-120.1 113.2 0.3 28.1 16.5 11 11 A T S S+ 0 0 2 77,-2.5 25,-0.1 -2,-0.5 23,-0.0 -0.428 80.0 18.0 -75.8 155.9 1.4 30.7 14.0 12 12 A G S S+ 0 0 29 1,-0.1 6,-0.5 -2,-0.1 3,-0.3 0.889 82.8 142.1 50.7 50.4 5.1 30.9 13.1 13 13 A S + 0 0 0 22,-1.9 23,-0.2 -3,-0.5 -1,-0.1 0.148 30.6 98.5-112.7 18.4 5.8 27.5 14.5 14 14 A S S S- 0 0 22 21,-0.6 2,-0.3 1,-0.1 -1,-0.2 0.791 97.7 -5.3 -74.2 -28.4 8.3 26.0 12.0 15 15 A R S >> S+ 0 0 49 -3,-0.3 4,-1.0 31,-0.0 3,-0.8 -0.941 107.6 9.4-155.3 168.5 11.2 26.9 14.3 16 16 A G H 3> S- 0 0 54 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 -0.172 118.4 -2.2 61.9-136.7 12.3 28.6 17.5 17 17 A L H 3> S+ 0 0 45 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.866 133.6 52.5 -59.6 -42.3 9.7 29.8 20.0 18 18 A G H <> S+ 0 0 0 -3,-0.8 4,-2.6 -6,-0.5 -5,-0.3 0.906 110.3 48.5 -63.3 -43.9 6.7 28.8 17.9 19 19 A K H X S+ 0 0 78 -4,-1.0 4,-2.7 -7,-0.3 -1,-0.2 0.899 111.3 49.8 -61.4 -44.3 7.9 25.3 17.5 20 20 A A H X S+ 0 0 12 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.906 111.8 49.0 -62.3 -42.9 8.6 25.0 21.3 21 21 A I H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.944 113.3 45.9 -60.0 -49.4 5.1 26.3 22.0 22 22 A A H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.884 110.6 55.0 -62.5 -40.4 3.5 23.9 19.6 23 23 A W H X S+ 0 0 112 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.901 109.6 46.3 -56.1 -45.5 5.6 21.0 21.0 24 24 A K H X S+ 0 0 74 -4,-2.1 4,-0.9 2,-0.2 -2,-0.2 0.942 114.5 46.2 -66.7 -45.4 4.4 21.8 24.6 25 25 A L H ><>S+ 0 0 0 -4,-2.3 5,-2.0 1,-0.2 3,-0.7 0.913 111.8 52.7 -63.6 -41.7 0.7 21.9 23.5 26 26 A G H ><5S+ 0 0 6 -4,-2.9 3,-1.6 1,-0.2 -1,-0.2 0.910 108.2 50.3 -56.8 -44.6 1.1 18.8 21.4 27 27 A N H 3<5S+ 0 0 68 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.621 100.6 62.9 -75.4 -12.8 2.5 16.9 24.4 28 28 A M T <<5S- 0 0 10 -4,-0.9 -25,-3.3 -3,-0.7 -24,-0.4 0.348 129.9 -96.3 -85.3 3.5 -0.4 18.1 26.5 29 29 A G T < 5S+ 0 0 22 -3,-1.6 -24,-0.8 1,-0.3 -3,-0.2 0.421 76.8 143.3 100.0 2.4 -2.5 16.1 24.1 30 30 A A < - 0 0 3 -5,-2.0 2,-0.4 -26,-0.2 -1,-0.3 -0.425 54.8-117.9 -77.6 146.6 -3.7 18.7 21.6 31 31 A N E -a 7 0A 25 -25,-3.4 -23,-3.3 -28,-0.3 2,-0.4 -0.688 41.1-142.0 -71.8 133.9 -4.1 18.3 17.8 32 32 A I E -ac 8 57A 0 24,-2.9 26,-2.4 -2,-0.4 2,-0.6 -0.879 22.3-164.8-114.1 133.9 -1.6 20.8 16.3 33 33 A V E -ac 9 58A 0 -25,-2.5 -23,-2.1 -2,-0.4 26,-0.2 -0.950 20.3-160.3-108.8 104.3 -1.8 23.0 13.3 34 34 A L E -ac 10 59A 0 24,-2.4 26,-2.9 -2,-0.6 2,-0.4 -0.558 6.3-160.9 -78.2 151.9 1.8 24.1 12.5 35 35 A N E + c 0 60A 6 -25,-0.6 -22,-1.9 -2,-0.2 -21,-0.6 -0.997 24.7 123.3-139.0 139.7 2.3 27.2 10.3 36 36 A G E - c 0 61A 7 24,-1.3 26,-2.3 -2,-0.4 -2,-0.0 -0.961 58.1 -56.5-177.0 171.5 5.2 28.6 8.3 37 37 A S > - 0 0 55 -2,-0.3 3,-1.7 24,-0.2 6,-0.2 -0.244 40.4-126.4 -57.5 143.8 6.4 29.7 4.9 38 38 A P T 3 S+ 0 0 90 0, 0.0 -1,-0.1 0, 0.0 23,-0.0 0.776 113.6 60.8 -58.4 -24.2 6.1 27.3 1.9 39 39 A A T 3 S+ 0 0 84 4,-0.0 2,-0.2 3,-0.0 -2,-0.1 0.401 77.5 123.5 -83.7 -0.5 9.9 28.0 1.5 40 40 A S < - 0 0 32 -3,-1.7 4,-0.4 1,-0.2 -4,-0.0 -0.458 43.7-169.1 -67.4 128.0 10.7 26.6 5.0 41 41 A T S > S+ 0 0 138 -2,-0.2 4,-0.6 1,-0.1 -1,-0.2 0.763 90.9 48.3 -80.9 -28.2 13.2 23.8 5.0 42 42 A S H > S+ 0 0 47 1,-0.2 4,-3.1 2,-0.1 5,-0.2 0.748 90.6 77.9 -86.0 -27.1 12.3 23.2 8.7 43 43 A L H > S+ 0 0 1 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.891 99.6 40.6 -52.6 -51.1 8.5 23.1 8.5 44 44 A D H > S+ 0 0 84 -4,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.916 115.6 50.8 -66.7 -44.6 8.2 19.6 7.1 45 45 A A H X S+ 0 0 46 -4,-0.6 4,-2.5 1,-0.2 -2,-0.2 0.922 110.3 51.1 -57.1 -46.4 11.0 18.2 9.3 46 46 A T H X S+ 0 0 3 -4,-3.1 4,-2.3 1,-0.2 -2,-0.2 0.912 109.1 50.1 -57.7 -47.8 9.3 19.7 12.4 47 47 A A H X S+ 0 0 14 -4,-2.1 4,-2.3 -5,-0.2 -1,-0.2 0.891 111.0 49.1 -58.2 -42.7 5.9 18.1 11.4 48 48 A E H X S+ 0 0 142 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.896 109.6 52.1 -65.6 -41.4 7.6 14.7 11.0 49 49 A E H X S+ 0 0 95 -4,-2.5 4,-1.3 2,-0.2 -2,-0.2 0.915 110.3 48.7 -56.6 -45.6 9.3 15.0 14.4 50 50 A F H <>S+ 0 0 2 -4,-2.3 5,-2.5 2,-0.2 3,-0.2 0.917 111.1 49.6 -61.3 -46.8 5.9 15.8 16.0 51 51 A K H ><5S+ 0 0 50 -4,-2.3 3,-1.6 1,-0.2 -2,-0.2 0.897 108.0 53.1 -60.3 -43.5 4.3 12.8 14.4 52 52 A A H 3<5S+ 0 0 94 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.805 106.4 54.4 -62.4 -29.7 7.1 10.5 15.5 53 53 A A T 3<5S- 0 0 50 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.442 126.7-102.7 -83.1 -2.7 6.5 11.8 19.1 54 54 A G T < 5S+ 0 0 61 -3,-1.6 2,-0.4 1,-0.3 -3,-0.2 0.579 74.6 140.8 94.7 12.1 2.8 10.8 18.8 55 55 A I < - 0 0 9 -5,-2.5 2,-0.6 -6,-0.1 -1,-0.3 -0.753 53.4-128.1 -90.6 129.0 1.4 14.3 18.2 56 56 A N + 0 0 104 -2,-0.4 -24,-2.9 -26,-0.3 2,-0.4 -0.678 43.2 176.1 -75.2 116.5 -1.5 14.6 15.6 57 57 A V E -c 32 0A 38 -2,-0.6 2,-0.3 -26,-0.2 -24,-0.2 -0.978 25.9-177.7-137.1 136.1 -0.3 17.3 13.3 58 58 A V E -c 33 0A 41 -26,-2.4 -24,-2.4 -2,-0.4 2,-0.5 -0.887 23.6-133.9-121.1 156.9 -1.4 19.1 10.1 59 59 A V E -c 34 0A 40 -2,-0.3 2,-0.6 -26,-0.2 -24,-0.2 -0.961 11.1-165.6-120.0 126.5 0.6 21.8 8.3 60 60 A A E -c 35 0A 1 -26,-2.9 -24,-1.3 -2,-0.5 2,-0.4 -0.941 15.7-157.5-107.4 109.6 -0.7 25.1 7.0 61 61 A K E +c 36 0A 90 -2,-0.6 2,-0.3 -26,-0.2 -24,-0.2 -0.757 44.2 72.1 -93.0 129.8 1.8 26.7 4.6 62 62 A G S S- 0 0 7 -26,-2.3 2,-0.6 -2,-0.4 -26,-0.1 -0.916 80.3 -72.3 156.3 177.8 1.6 30.5 4.0 63 63 A D > - 0 0 39 -2,-0.3 3,-1.9 1,-0.1 6,-0.3 -0.936 29.5-152.0-107.8 119.3 2.2 34.0 5.5 64 64 A V T 3 S+ 0 0 12 -2,-0.6 43,-0.2 1,-0.3 42,-0.2 0.376 89.7 75.7 -76.1 5.9 -0.3 35.0 8.1 65 65 A K T 3 S+ 0 0 136 41,-0.1 -1,-0.3 42,-0.0 35,-0.0 0.509 88.1 74.2 -85.9 -7.7 0.1 38.6 7.3 66 66 A N S X> S- 0 0 65 -3,-1.9 4,-1.9 1,-0.1 3,-0.6 -0.934 78.9-139.9-111.5 126.8 -2.0 37.9 4.2 67 67 A P H 3> S+ 0 0 83 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.800 101.4 54.9 -48.6 -41.2 -5.8 37.3 4.4 68 68 A E H 3> S+ 0 0 64 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.878 110.1 45.6 -65.5 -39.5 -5.8 34.5 1.8 69 69 A D H <> S+ 0 0 48 -3,-0.6 4,-2.6 -6,-0.3 -1,-0.2 0.827 110.2 54.7 -71.5 -34.7 -3.2 32.5 3.8 70 70 A V H X S+ 0 0 4 -4,-1.9 4,-2.4 -7,-0.2 -2,-0.2 0.939 109.2 48.1 -61.6 -46.7 -5.1 33.2 7.0 71 71 A E H X S+ 0 0 59 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.905 111.7 50.0 -58.9 -45.3 -8.3 31.7 5.4 72 72 A N H X S+ 0 0 70 -4,-2.0 4,-3.2 2,-0.2 5,-0.2 0.922 109.0 51.8 -56.4 -48.9 -6.2 28.7 4.2 73 73 A M H X S+ 0 0 1 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.932 112.3 45.5 -54.9 -50.3 -4.8 28.1 7.7 74 74 A V H X S+ 0 0 18 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.915 113.5 50.3 -60.4 -45.1 -8.3 28.2 9.2 75 75 A K H X S+ 0 0 126 -4,-2.7 4,-3.0 1,-0.2 5,-0.2 0.891 109.3 49.8 -63.2 -41.2 -9.6 25.9 6.4 76 76 A T H X S+ 0 0 27 -4,-3.2 4,-2.0 2,-0.2 -1,-0.2 0.884 111.8 49.9 -66.9 -34.5 -6.8 23.3 6.9 77 77 A A H X>S+ 0 0 0 -4,-2.1 4,-3.2 -5,-0.2 5,-0.7 0.950 115.1 42.6 -62.1 -50.9 -7.5 23.3 10.7 78 78 A M H X5S+ 0 0 63 -4,-2.5 4,-1.6 3,-0.2 -2,-0.2 0.922 113.6 50.9 -65.7 -46.2 -11.2 22.8 10.2 79 79 A D H <5S+ 0 0 111 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.906 118.8 39.7 -54.4 -43.9 -10.7 20.1 7.4 80 80 A A H <5S+ 0 0 47 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.936 139.1 3.9 -73.1 -48.3 -8.3 18.3 9.7 81 81 A F H <5S- 0 0 54 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.530 82.1-130.5-125.1 -13.9 -9.9 18.5 13.1 82 82 A G S < 0 0 99 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -49.3 7.7 51.0 10.4 94 108 A D H > + 0 0 126 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.900 360.0 50.1 -58.9 -45.9 5.1 49.3 8.1 95 109 A D H > S+ 0 0 76 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.851 110.3 50.6 -63.6 -38.5 6.9 45.9 8.1 96 110 A V H > S+ 0 0 36 2,-0.2 4,-1.7 1,-0.2 5,-0.5 0.941 114.4 41.2 -65.2 -51.2 7.1 45.9 12.0 97 111 A L H <>S+ 0 0 69 -4,-2.0 5,-2.1 1,-0.2 -2,-0.2 0.805 117.3 50.7 -69.3 -30.6 3.4 46.7 12.6 98 112 A N H <>S+ 0 0 86 -4,-2.0 5,-1.0 -5,-0.2 -2,-0.2 0.908 111.1 46.7 -70.6 -44.1 2.4 44.3 9.8 99 113 A T H <5S+ 0 0 41 -4,-2.3 4,-0.4 -5,-0.2 -2,-0.2 0.982 126.2 21.0 -66.1 -60.6 4.4 41.3 11.0 100 114 A N T X5S+ 0 0 15 -4,-1.7 4,-1.4 -5,-0.2 -3,-0.2 0.998 134.4 27.3 -70.7 -69.9 3.6 41.2 14.7 101 115 A L H >5S+ 0 0 37 -5,-0.5 4,-2.2 1,-0.2 -3,-0.2 0.863 118.2 51.1 -70.8 -45.1 0.3 43.1 15.1 102 116 A K H >X S+ 0 0 31 -4,-2.2 4,-0.6 1,-0.2 3,-0.5 0.920 118.9 42.6 -68.5 -46.5 -10.9 34.6 11.3 111 125 A V H >X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 3,-0.8 0.842 102.6 67.9 -72.4 -32.7 -10.7 32.2 14.2 112 126 A S H 3X S+ 0 0 12 -4,-3.0 4,-2.2 -5,-0.3 -1,-0.2 0.797 91.9 62.5 -58.7 -28.8 -13.1 34.1 16.4 113 127 A K H S+ 0 0 0 -4,-2.2 5,-1.7 1,-0.2 4,-1.1 0.840 103.3 58.3 -65.0 -32.5 -14.9 30.1 18.5 116 130 A L H <5S+ 0 0 59 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.850 106.2 48.0 -63.9 -36.4 -18.2 32.0 18.7 117 131 A K H <5S+ 0 0 188 -4,-0.8 -1,-0.2 -3,-0.3 -2,-0.2 0.863 115.3 45.3 -71.1 -38.2 -20.1 29.0 17.3 118 132 A Q H <5S- 0 0 42 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.2 0.694 98.5-142.0 -69.3 -22.5 -18.3 26.8 19.9 119 133 A K T <5S+ 0 0 162 -4,-1.1 2,-0.3 1,-0.2 -3,-0.2 0.834 75.3 86.8 50.2 35.3 -18.9 29.4 22.6 120 134 A S < + 0 0 41 -5,-1.7 -2,-0.2 -36,-0.1 2,-0.2 -0.979 46.7 121.5-158.5 145.6 -15.4 28.4 23.7 121 135 A G E - 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