==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 19-FEB-13 4JBH . COMPND 2 MOLECULE: ALCOHOL DEHYDROGENASE (ZINC); . SOURCE 2 ORGANISM_SCIENTIFIC: PYROBACULUM AEROPHILUM; . AUTHOR S.LOVELL,K.P.BATTAILE,A.VITALE,N.THRONE,X.HU,M.SHEN,S.D'AURI . 1327 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 52023.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 899 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 130 9.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 164 12.4 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 . 94 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 154 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 257 19.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 39 2.9 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 8 0 3 10 4 1 3 4 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 8 6 10 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 PARALLEL BRIDGES PER LADDER . 12 0 12 0 4 4 4 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 4 0 0 4 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 H 0 0 132 0, 0.0 22,-2.1 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 -16.1 -7.9 -43.4 23.1 2 0 A E E -A 22 0A 67 20,-0.2 2,-0.3 18,-0.0 20,-0.2 -0.889 360.0-178.0-125.6 154.3 -8.3 -46.4 20.9 3 1 A M E -A 21 0A 5 18,-1.7 18,-2.5 -2,-0.3 2,-0.2 -0.988 29.0-109.5-148.9 153.2 -8.5 -46.8 17.1 4 2 A R E +A 20 0A 18 -2,-0.3 121,-2.0 16,-0.2 122,-0.3 -0.580 45.0 161.3 -79.7 146.8 -9.0 -49.5 14.4 5 3 A A E -AB 19 124A 0 14,-2.1 14,-3.4 -2,-0.2 2,-0.4 -0.984 40.3-118.0-159.2 160.6 -6.0 -50.3 12.2 6 4 A A E +A 18 0A 0 117,-2.6 2,-0.3 -2,-0.3 12,-0.2 -0.892 47.2 161.7-102.4 133.4 -4.6 -52.9 9.9 7 5 A A E -A 17 0A 12 10,-2.4 10,-3.0 -2,-0.4 2,-0.4 -0.981 30.6-150.0-154.9 157.8 -1.3 -54.3 11.2 8 6 A F B -C 59 0B 4 51,-1.6 51,-2.7 -2,-0.3 8,-0.1 -0.999 8.0-167.6-137.3 131.9 1.2 -57.2 11.0 9 7 A S S S+ 0 0 87 6,-0.4 -1,-0.1 -2,-0.4 7,-0.1 0.666 89.0 18.9 -86.5 -21.9 3.6 -58.5 13.7 10 8 A T S S- 0 0 71 5,-0.2 -1,-0.3 2,-0.1 5,-0.1 -0.988 99.6 -88.4-144.9 147.2 5.5 -60.5 11.0 11 9 A P S S+ 0 0 61 0, 0.0 38,-0.2 0, 0.0 37,-0.1 -0.021 72.5 95.8 -54.0 158.0 5.6 -60.1 7.2 12 10 A G S > S- 0 0 23 36,-3.3 3,-1.2 35,-0.1 37,-0.2 0.030 70.6-117.9 129.9 129.6 3.1 -61.8 4.9 13 11 A L G > S+ 0 0 59 1,-0.3 3,-1.6 2,-0.2 36,-0.1 0.899 117.8 58.0 -55.6 -37.5 -0.2 -60.8 3.3 14 12 A E G 3 S+ 0 0 99 1,-0.3 -1,-0.3 35,-0.1 -2,-0.1 0.810 101.0 58.0 -60.6 -27.8 -1.8 -63.6 5.3 15 13 A N G < S+ 0 0 73 -3,-1.2 2,-0.7 33,-0.2 -6,-0.4 0.306 73.6 112.8 -90.1 8.3 -0.6 -61.9 8.5 16 14 A L < + 0 0 21 -3,-1.6 2,-0.4 -4,-0.2 -8,-0.2 -0.763 49.5 178.9 -86.5 116.7 -2.3 -58.5 7.9 17 15 A K E -A 7 0A 46 -10,-3.0 -10,-2.4 -2,-0.7 2,-0.4 -0.909 35.4-117.1-125.5 141.7 -4.9 -58.3 10.7 18 16 A L E +A 6 0A 92 -2,-0.4 2,-0.2 -12,-0.2 -12,-0.2 -0.680 50.4 166.0 -72.6 127.2 -7.5 -55.8 11.8 19 17 A V E -A 5 0A 48 -14,-3.4 -14,-2.1 -2,-0.4 2,-0.4 -0.771 40.6-115.0-134.5 175.1 -6.5 -54.7 15.3 20 18 A E E +A 4 0A 144 -2,-0.2 2,-0.3 -16,-0.2 -16,-0.2 -0.969 41.3 178.6-111.4 132.0 -7.2 -52.1 18.0 21 19 A A E -A 3 0A 33 -18,-2.5 -18,-1.7 -2,-0.4 2,-0.4 -0.859 38.6 -84.6-133.0 166.4 -4.2 -49.9 18.7 22 20 A E E -A 2 0A 85 -2,-0.3 -20,-0.2 -20,-0.2 -18,-0.0 -0.613 49.7-117.5 -71.2 123.1 -3.3 -47.0 21.0 23 21 A T - 0 0 24 -22,-2.1 -1,-0.1 -2,-0.4 104,-0.1 -0.515 36.2-125.0 -62.4 117.1 -4.3 -43.8 19.2 24 22 A P - 0 0 45 0, 0.0 -1,-0.1 0, 0.0 103,-0.1 -0.130 19.0-138.9 -67.1 162.7 -1.0 -42.0 18.6 25 23 A R - 0 0 161 103,-0.1 2,-0.4 7,-0.0 103,-0.1 -0.954 15.2-115.6-127.0 140.1 -0.5 -38.5 19.8 26 24 A P - 0 0 12 0, 0.0 6,-0.1 0, 0.0 3,-0.1 -0.624 27.5-165.6 -79.9 129.5 1.2 -35.6 18.1 27 25 A G > - 0 0 23 -2,-0.4 3,-1.7 1,-0.3 46,-0.2 -0.156 51.3 -38.9 -88.6-167.2 4.3 -34.1 19.6 28 26 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.3 0, 0.0 47,-0.2 -0.252 131.8 13.3 -60.4 143.4 5.9 -30.8 18.6 29 27 A G T 3 S+ 0 0 40 45,-2.1 102,-2.9 1,-0.2 103,-0.5 0.605 110.4 108.5 66.8 14.0 5.9 -30.0 14.9 30 28 A E E < -D 130 0C 70 -3,-1.7 43,-2.8 100,-0.3 2,-0.3 -0.759 51.6-156.4-122.0 159.8 3.4 -32.9 14.4 31 29 A V E -DE 129 72C 0 98,-2.7 98,-2.1 -2,-0.3 2,-0.5 -0.964 15.4-134.9-129.1 150.6 -0.3 -33.3 13.5 32 30 A L E -DE 128 71C 7 39,-2.9 38,-2.7 -2,-0.3 39,-1.4 -0.932 25.9-159.9-102.4 133.1 -2.7 -36.1 14.1 33 31 A I E -DE 127 69C 0 94,-3.1 94,-1.7 -2,-0.5 2,-0.9 -0.959 20.0-138.8-120.5 125.8 -4.8 -36.8 11.0 34 32 A R E -DE 126 68C 52 34,-3.5 34,-2.4 -2,-0.5 2,-0.4 -0.794 37.7-131.4 -73.7 108.2 -8.1 -38.6 10.9 35 33 A V E + E 0 67C 0 90,-1.9 32,-0.3 -2,-0.9 3,-0.1 -0.514 35.0 172.2 -71.9 124.6 -7.4 -40.7 7.8 36 34 A K E + 0 0 93 30,-2.0 2,-0.4 -2,-0.4 31,-0.2 0.886 68.6 8.5 -95.2 -47.7 -10.1 -40.5 5.2 37 35 A Y E - E 0 66C 55 29,-1.6 29,-2.8 295,-0.2 2,-0.4 -0.998 58.2-171.4-138.6 136.7 -8.5 -42.3 2.3 38 36 A A E -FE 331 65C 0 293,-2.6 293,-2.8 -2,-0.4 27,-0.3 -0.988 25.9-124.1-121.9 137.0 -5.2 -44.3 1.9 39 37 A G E -F 330 0C 0 25,-2.9 2,-0.6 -2,-0.4 25,-0.3 -0.429 11.2-136.7 -76.7 152.0 -3.9 -45.4 -1.5 40 38 A V E +F 329 0C 0 289,-2.2 289,-0.6 -2,-0.1 -1,-0.0 -0.964 40.0 161.4-109.1 111.7 -3.1 -49.1 -2.2 41 39 A N > - 0 0 2 -2,-0.6 4,-2.1 287,-0.1 3,-0.3 -0.827 55.5-101.8-125.0 162.5 0.2 -49.1 -4.1 42 40 A P H > S+ 0 0 64 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.871 120.2 59.7 -52.5 -38.4 2.9 -51.7 -4.9 43 41 A L H > S+ 0 0 15 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.938 105.3 46.4 -57.7 -49.1 5.0 -50.1 -2.1 44 42 A D H > S+ 0 0 0 -3,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.933 112.1 51.8 -60.6 -45.7 2.4 -50.8 0.5 45 43 A Y H X S+ 0 0 77 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.906 109.5 49.1 -53.1 -47.5 2.0 -54.4 -0.7 46 44 A N H X>S+ 0 0 29 -4,-2.5 5,-1.6 1,-0.2 6,-1.0 0.833 107.6 54.9 -71.5 -27.7 5.8 -55.0 -0.6 47 45 A V H <5S+ 0 0 1 -4,-2.0 3,-0.5 -5,-0.2 -1,-0.2 0.910 111.8 44.2 -63.6 -42.5 5.9 -53.7 2.9 48 46 A V H <5S+ 0 0 2 -4,-2.0 -36,-3.3 1,-0.2 -2,-0.2 0.764 111.7 53.4 -76.1 -27.6 3.3 -56.2 4.0 49 47 A A H <5S- 0 0 48 -4,-1.9 -1,-0.2 -38,-0.2 -2,-0.2 0.611 113.7-117.6 -78.9 -12.0 5.0 -59.0 2.0 50 48 A G T <5S+ 0 0 36 -4,-0.8 -3,-0.2 -3,-0.5 -4,-0.1 0.498 80.3 123.7 86.7 5.9 8.3 -58.3 3.8 51 49 A A S - 0 0 7 -43,-2.8 3,-1.7 -2,-0.5 -46,-0.2 -0.204 45.2 -56.5 -78.7 176.8 0.9 -30.7 18.4 74 72 A P T 3 S+ 0 0 79 0, 0.0 -45,-2.1 0, 0.0 -44,-0.3 -0.176 122.4 14.9 -57.0 141.1 2.9 -28.0 20.2 75 73 A G T 3 S+ 0 0 81 1,-0.2 2,-0.5 -47,-0.2 -2,-0.1 0.432 90.0 136.1 80.0 -0.5 4.4 -25.3 18.1 76 74 A V < + 0 0 24 -3,-1.7 2,-0.3 -46,-0.1 -1,-0.2 -0.702 22.1 163.1 -89.6 124.7 2.2 -26.0 15.1 77 75 A T + 0 0 125 -2,-0.5 3,-0.1 -3,-0.1 0, 0.0 -0.875 50.9 47.1-125.6 164.0 0.7 -23.1 13.3 78 76 A G S S+ 0 0 79 -2,-0.3 2,-0.4 1,-0.1 -1,-0.1 0.261 101.2 67.3 88.1 -15.8 -0.9 -22.8 9.9 79 77 A V - 0 0 21 56,-0.0 2,-0.3 4,-0.0 -1,-0.1 -0.985 63.0-178.0-126.5 144.0 -3.0 -25.9 10.1 80 78 A S > - 0 0 68 -2,-0.4 3,-1.6 1,-0.1 -11,-0.3 -0.807 41.4 -67.8-129.2 169.7 -6.0 -26.1 12.5 81 79 A R T 3 S+ 0 0 168 -2,-0.3 -11,-0.2 1,-0.2 -1,-0.1 -0.313 118.8 33.1 -59.6 143.2 -8.5 -28.8 13.4 82 80 A G T 3 S+ 0 0 45 -13,-2.4 -1,-0.2 1,-0.3 -12,-0.1 0.294 82.3 137.8 92.9 -8.2 -10.9 -29.6 10.5 83 81 A D < - 0 0 44 -3,-1.6 -14,-2.5 -14,-0.3 2,-0.4 -0.577 51.1-136.6 -78.1 121.3 -8.3 -28.9 7.8 84 82 A P E +G 68 0C 52 0, 0.0 53,-2.0 0, 0.0 2,-0.3 -0.661 36.4 172.6 -72.5 132.5 -8.4 -31.4 5.0 85 83 A V E -GH 67 136C 0 -18,-3.2 -18,-2.8 -2,-0.4 2,-0.4 -0.955 31.4-146.4-141.6 157.1 -4.9 -32.3 4.1 86 84 A V E -GH 66 135C 0 49,-2.2 49,-2.8 -2,-0.3 2,-0.5 -0.971 31.1-123.8-127.5 140.2 -2.9 -34.7 1.9 87 85 A V E - H 0 134C 1 -22,-2.1 2,-0.4 -2,-0.4 -22,-0.4 -0.782 1.8-140.3-103.5 122.6 0.5 -35.9 3.2 88 86 A Y - 0 0 0 45,-3.4 61,-0.1 -2,-0.5 -24,-0.1 -0.660 24.1-147.2 -68.9 127.3 3.8 -35.7 1.6 89 87 A N + 0 0 7 -2,-0.4 26,-3.2 59,-0.3 2,-0.5 0.359 63.6 88.7 -95.2 5.9 5.4 -39.1 2.4 90 88 A R B -J 114 0D 23 24,-0.2 2,-0.3 193,-0.1 24,-0.2 -0.880 68.4-136.4-104.7 129.9 9.1 -38.4 2.8 91 89 A L - 0 0 38 22,-2.8 2,-0.3 -2,-0.5 21,-0.3 -0.659 32.6-179.9 -77.0 136.6 10.6 -37.3 6.1 92 90 A Y - 0 0 32 -2,-0.3 13,-0.1 1,-0.1 12,-0.1 -1.000 31.8-149.0-147.9 144.6 13.1 -34.5 5.5 93 91 A C - 0 0 25 -2,-0.3 -1,-0.1 11,-0.1 11,-0.0 0.807 24.2-142.9 -86.0 -29.6 15.3 -32.4 7.7 94 92 A G S S+ 0 0 27 10,-0.1 -1,-0.1 1,-0.0 10,-0.0 0.363 84.9 74.8 80.1 -3.0 15.4 -29.1 5.8 95 93 A H S S+ 0 0 159 4,-0.0 2,-0.1 5,-0.0 -1,-0.0 0.563 71.4 86.5-120.0 -11.6 19.1 -28.6 6.7 96 94 A C S > S- 0 0 14 1,-0.1 4,-2.7 0, 0.0 5,-0.2 -0.302 88.6-100.5 -90.7 172.8 21.2 -30.9 4.5 97 95 A R H > S+ 0 0 177 1,-0.2 4,-1.0 2,-0.2 6,-0.2 0.865 121.5 50.9 -62.0 -34.7 22.5 -30.3 1.0 98 96 A Q H >4>S+ 0 0 53 1,-0.2 5,-1.8 2,-0.2 3,-0.6 0.947 114.0 42.6 -71.2 -43.7 19.7 -32.4 -0.5 99 97 A C H >45S+ 0 0 11 1,-0.2 3,-1.5 3,-0.2 5,-0.2 0.898 111.3 55.6 -66.6 -39.4 16.9 -30.6 1.3 100 98 A L H 3<5S+ 0 0 126 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.657 108.6 47.1 -73.3 -18.1 18.5 -27.2 0.7 101 99 A T T <<5S- 0 0 57 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.308 124.8-102.8 -98.0 5.1 18.6 -27.7 -3.1 102 100 A G T < 5S+ 0 0 22 -3,-1.5 2,-1.9 -4,-0.2 183,-0.5 0.287 88.4 121.1 96.8 -7.7 15.0 -28.9 -3.0 103 101 A W > < + 0 0 59 -5,-1.8 3,-1.7 -6,-0.2 -3,-0.1 -0.497 27.8 158.8 -85.6 69.3 15.6 -32.7 -3.3 104 102 A T G > + 0 0 8 -2,-1.9 3,-1.3 1,-0.3 -1,-0.2 0.759 65.5 64.8 -69.7 -22.1 13.8 -33.4 -0.1 105 103 A Q G 3 S+ 0 0 4 1,-0.3 -1,-0.3 -3,-0.2 -14,-0.1 0.632 101.0 53.5 -74.2 -10.9 13.2 -37.0 -1.0 106 104 A M G < S+ 0 0 77 -3,-1.7 -1,-0.3 -8,-0.1 -8,-0.2 0.046 78.0 161.6-103.6 19.9 17.0 -37.5 -0.9 107 105 A C <>> - 0 0 2 -3,-1.3 4,-1.2 -16,-0.2 5,-0.8 -0.147 32.5-152.4 -50.3 126.1 17.4 -36.1 2.6 108 106 A E T 45S+ 0 0 119 1,-0.2 -1,-0.2 2,-0.2 -16,-0.0 0.725 91.2 52.0 -74.4 -20.1 20.8 -37.2 4.0 109 107 A V T 45S+ 0 0 109 1,-0.1 -1,-0.2 2,-0.0 -17,-0.1 0.878 118.8 31.8 -85.3 -38.8 19.6 -37.1 7.6 110 108 A T T >45S- 0 0 47 -19,-0.2 3,-1.3 3,-0.1 -2,-0.2 0.579 99.6-128.0 -92.0 -8.5 16.5 -39.2 7.3 111 109 A G T 3<5 - 0 0 67 -4,-1.2 -3,-0.2 1,-0.2 3,-0.1 0.784 67.3 -64.1 63.4 28.2 17.8 -41.4 4.5 112 110 A G T 3 >> -J 90 0D 13 -24,-0.2 4,-2.3 -3,-0.1 3,-2.3 -0.814 15.1-114.0-101.9 130.0 9.1 -43.0 4.0 115 113 A I T 345S+ 0 0 1 -26,-3.2 6,-0.1 -2,-0.5 7,-0.1 -0.362 105.7 25.7 -57.7 136.4 6.0 -42.4 6.2 116 114 A G T 345S+ 0 0 0 4,-0.3 -54,-0.3 5,-0.1 5,-0.3 0.447 120.8 59.1 83.0 -1.9 4.3 -45.7 6.8 117 115 A I T <45S+ 0 0 10 -3,-2.3 -62,-2.5 3,-0.1 -2,-0.2 0.603 121.6 19.2-112.3 -48.6 7.5 -47.6 6.2 118 116 A V T <5S+ 0 0 61 -4,-2.3 2,-0.3 -64,-0.2 -3,-0.2 0.344 138.0 33.8-101.4 0.2 9.7 -46.1 9.0 119 117 A T S -D 30 0C 28 0, 0.0 3,-1.4 0, 0.0 4,-0.4 -0.353 38.3-128.6 -62.6 143.3 5.1 -33.8 10.7 131 129 A A G > S+ 0 0 20 -102,-2.9 3,-1.1 1,-0.3 -101,-0.1 0.819 107.0 62.9 -65.6 -31.1 3.0 -30.7 10.1 132 130 A K G 3 S+ 0 0 89 -103,-0.5 -1,-0.3 1,-0.2 -102,-0.1 0.670 101.0 54.2 -69.6 -14.2 5.3 -29.5 7.4 133 131 A N G < S+ 0 0 0 -3,-1.4 -45,-3.4 -46,-0.1 2,-0.6 0.548 88.5 89.7 -90.0 -12.4 4.4 -32.7 5.4 134 132 A A E < -H 87 0C 8 -3,-1.1 2,-0.5 -4,-0.4 -47,-0.2 -0.792 62.6-163.3 -94.5 119.2 0.6 -32.1 5.6 135 133 A V E -H 86 0C 5 -49,-2.8 -49,-2.2 -2,-0.6 2,-0.1 -0.906 17.6-128.9-106.9 122.6 -0.6 -29.9 2.6 136 134 A A E -H 85 0C 48 -2,-0.5 2,-0.3 -51,-0.2 -51,-0.3 -0.453 35.2-179.3 -69.0 139.7 -4.0 -28.3 3.0 137 135 A T - 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