==== 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 4JBG . 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 . 1332 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 52096.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 906 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 129 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 165 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 . 97 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 149 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 260 19.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 40 3.0 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 10 0 4 8 5 1 4 4 8 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 7 9 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 3 5 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 3 1 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 0 114 0, 0.0 22,-2.1 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 136.4 7.6 18.0 -23.7 2 0 A E E -A 22 0A 90 20,-0.3 2,-0.3 18,-0.0 20,-0.2 -0.862 360.0-166.0-124.5 158.0 7.5 15.2 -21.1 3 1 A M E -A 21 0A 5 18,-3.4 18,-2.6 -2,-0.3 2,-0.4 -0.909 27.9-100.3-139.0 165.8 8.2 15.2 -17.4 4 2 A R E +A 20 0A 75 -2,-0.3 121,-2.3 16,-0.2 2,-0.3 -0.728 49.7 160.5 -87.1 139.5 8.8 12.7 -14.6 5 3 A A E -AB 19 124A 0 14,-2.3 14,-3.1 -2,-0.4 2,-0.5 -0.975 41.5-121.5-152.2 157.6 5.7 12.1 -12.4 6 4 A A E +A 18 0A 0 117,-2.8 2,-0.3 -2,-0.3 12,-0.2 -0.949 46.2 163.1-101.9 126.1 4.4 9.5 -9.9 7 5 A A E -A 17 0A 14 10,-2.4 10,-2.3 -2,-0.5 2,-0.4 -0.970 29.2-152.1-143.5 156.6 1.1 8.2 -11.2 8 6 A F B -C 59 0B 3 51,-1.9 51,-2.5 -2,-0.3 8,-0.1 -0.999 6.3-166.4-132.5 131.8 -1.3 5.3 -10.6 9 7 A S S S+ 0 0 87 6,-0.4 -1,-0.1 -2,-0.4 7,-0.1 0.651 87.2 17.7 -88.9 -18.1 -3.6 3.8 -13.2 10 8 A T S S- 0 0 81 5,-0.2 -1,-0.3 2,-0.2 5,-0.1 -0.976 100.7 -85.6-145.6 153.8 -5.5 1.9 -10.6 11 9 A P S S+ 0 0 57 0, 0.0 38,-0.2 0, 0.0 37,-0.1 -0.050 74.2 86.0 -62.0 159.9 -5.5 2.4 -6.8 12 10 A G S > S- 0 0 21 36,-3.3 3,-2.0 35,-0.1 4,-0.3 0.067 74.2-111.4 122.3 133.0 -3.0 0.9 -4.3 13 11 A L G > S+ 0 0 61 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.871 117.0 64.4 -53.8 -36.1 0.4 2.0 -3.1 14 12 A E G 3 S+ 0 0 76 1,-0.3 -1,-0.3 -3,-0.0 -2,-0.1 0.715 101.7 50.9 -59.8 -20.1 1.8 -1.0 -5.0 15 13 A N G < S+ 0 0 65 -3,-2.0 2,-0.7 33,-0.2 -6,-0.4 0.326 78.3 106.8-106.6 4.5 0.7 0.7 -8.2 16 14 A L < + 0 0 10 -3,-1.7 2,-0.3 -4,-0.3 -8,-0.2 -0.785 51.7 167.8 -82.3 118.8 2.2 4.2 -7.7 17 15 A K E -A 7 0A 122 -10,-2.3 -10,-2.4 -2,-0.7 2,-0.5 -0.957 42.5-106.8-138.5 149.8 5.1 4.3 -10.1 18 16 A L E +A 6 0A 77 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.674 52.2 163.7 -76.0 124.6 7.5 6.8 -11.6 19 17 A V E -A 5 0A 53 -14,-3.1 -14,-2.3 -2,-0.5 2,-0.4 -0.832 43.2-105.0-133.1 167.7 6.5 7.4 -15.2 20 18 A E E -A 4 0A 130 -2,-0.3 2,-0.3 -16,-0.2 -16,-0.2 -0.784 45.8-179.2 -89.0 143.7 7.2 9.8 -18.0 21 19 A A E -A 3 0A 22 -18,-2.6 -18,-3.4 -2,-0.4 2,-0.3 -0.975 35.0 -90.5-144.3 155.1 4.1 12.0 -18.5 22 20 A E E -A 2 0A 165 -2,-0.3 -20,-0.3 -20,-0.2 -18,-0.0 -0.517 45.1-118.3 -69.0 131.9 3.1 14.8 -20.8 23 21 A T - 0 0 18 -22,-2.1 -1,-0.1 -2,-0.3 104,-0.1 -0.540 32.6-125.3 -69.7 124.2 4.0 18.2 -19.3 24 22 A P - 0 0 42 0, 0.0 -1,-0.1 0, 0.0 103,-0.1 -0.326 18.3-143.5 -70.5 158.8 0.8 20.1 -18.8 25 23 A R - 0 0 171 103,-0.1 2,-0.4 7,-0.0 103,-0.1 -0.961 16.8-116.7-124.1 142.7 0.4 23.6 -20.3 26 24 A P - 0 0 10 0, 0.0 6,-0.1 0, 0.0 3,-0.1 -0.621 26.8-167.0 -87.2 134.0 -1.4 26.5 -18.7 27 25 A G > - 0 0 21 -2,-0.4 3,-2.0 1,-0.3 46,-0.2 -0.150 50.4 -37.1 -93.5-166.7 -4.5 28.1 -20.2 28 26 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.3 0, 0.0 47,-0.1 -0.278 132.4 13.4 -51.4 136.9 -6.3 31.3 -19.4 29 27 A G T 3 S+ 0 0 43 45,-0.7 102,-3.2 1,-0.2 103,-0.5 0.543 110.7 105.1 75.0 8.5 -6.2 32.0 -15.7 30 28 A E E < -D 130 0C 69 -3,-2.0 43,-2.6 100,-0.3 2,-0.3 -0.781 51.7-154.8-123.4 159.7 -3.6 29.3 -15.0 31 29 A V E -DE 129 72C 0 98,-2.7 98,-2.0 -2,-0.3 2,-0.5 -0.970 16.6-133.1-128.5 149.3 0.1 29.0 -14.2 32 30 A L E -DE 128 71C 6 39,-3.3 38,-2.7 -2,-0.3 39,-1.4 -0.904 26.8-159.7 -98.0 129.1 2.6 26.2 -14.8 33 31 A I E -DE 127 69C 0 94,-3.1 94,-1.9 -2,-0.5 2,-0.9 -0.944 19.6-142.0-113.9 130.2 4.7 25.5 -11.7 34 32 A R E -DE 126 68C 41 34,-3.4 34,-2.4 -2,-0.5 2,-0.3 -0.834 37.7-131.9 -82.8 109.0 8.0 23.7 -11.5 35 33 A V E + E 0 67C 0 90,-1.9 32,-0.3 -2,-0.9 3,-0.1 -0.510 34.0 173.8 -73.4 127.9 7.3 21.8 -8.3 36 34 A K E + 0 0 77 30,-2.3 2,-0.3 1,-0.4 31,-0.2 0.818 68.4 7.0 -98.5 -44.0 10.1 22.1 -5.7 37 35 A Y E - E 0 66C 58 29,-1.8 29,-2.3 295,-0.2 2,-0.4 -0.995 59.2-171.2-142.5 139.1 8.5 20.4 -2.7 38 36 A A E -FE 331 65C 0 293,-2.3 293,-2.8 -2,-0.3 27,-0.3 -0.984 25.4-122.1-126.1 136.9 5.3 18.5 -2.2 39 37 A G E -F 330 0C 0 25,-2.7 2,-0.6 -2,-0.4 25,-0.3 -0.404 11.2-137.4 -75.5 156.3 3.9 17.3 1.1 40 38 A V E +F 329 0C 0 289,-2.1 289,-0.5 -2,-0.1 -1,-0.0 -0.942 38.8 166.2-113.4 107.2 3.2 13.7 2.0 41 39 A N > - 0 0 2 -2,-0.6 4,-2.4 287,-0.1 5,-0.2 -0.776 52.7-107.6-122.4 160.8 -0.1 13.7 3.9 42 40 A P H > S+ 0 0 63 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.874 120.0 58.0 -53.1 -36.7 -2.8 11.2 4.9 43 41 A L H > S+ 0 0 16 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.942 106.8 46.3 -60.0 -47.5 -5.0 12.7 2.3 44 42 A D H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.909 112.4 51.5 -60.6 -43.4 -2.5 11.9 -0.5 45 43 A Y H X S+ 0 0 75 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.924 110.3 48.3 -59.6 -42.5 -2.0 8.4 1.0 46 44 A N H X>S+ 0 0 25 -4,-2.7 5,-1.9 2,-0.2 4,-0.9 0.831 109.4 52.8 -71.2 -31.0 -5.8 7.8 1.0 47 45 A V H ><5S+ 0 0 1 -4,-2.1 3,-0.6 2,-0.2 -1,-0.2 0.929 112.7 44.3 -65.1 -47.6 -6.1 9.1 -2.6 48 46 A V H 3<5S+ 0 0 3 -4,-2.5 -36,-3.3 1,-0.2 -2,-0.2 0.871 112.5 53.5 -62.3 -36.4 -3.4 6.6 -3.7 49 47 A A H 3<5S- 0 0 50 -4,-2.4 -1,-0.2 -38,-0.2 -2,-0.2 0.670 115.8-115.3 -76.3 -16.5 -5.0 3.9 -1.7 50 48 A G T <<5S+ 0 0 36 -4,-0.9 -3,-0.2 -3,-0.6 -4,-0.1 0.460 77.3 128.3 98.2 3.7 -8.4 4.4 -3.3 51 49 A A S - 0 0 5 -43,-2.6 3,-2.3 -2,-0.4 -46,-0.2 -0.193 47.6 -65.7 -72.0 166.5 -1.1 31.4 -19.0 74 72 A P T 3 S+ 0 0 90 0, 0.0 -45,-0.7 0, 0.0 -1,-0.2 -0.291 124.2 8.6 -53.1 125.9 -2.5 33.7 -21.7 75 73 A G T 3 S+ 0 0 75 1,-0.3 2,-0.2 -47,-0.1 -2,-0.1 0.178 90.3 143.3 90.9 -15.3 -3.8 36.9 -19.9 76 74 A V < + 0 0 26 -3,-2.3 2,-0.3 -46,-0.2 -1,-0.3 -0.384 22.1 172.7 -70.1 132.2 -2.3 36.1 -16.5 77 75 A T + 0 0 121 -2,-0.2 3,-0.1 -3,-0.1 -4,-0.1 -0.878 52.2 41.8-133.1 160.6 -1.0 39.1 -14.7 78 76 A G S S+ 0 0 80 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.463 103.0 74.6 81.8 -0.0 0.3 39.7 -11.2 79 77 A V - 0 0 21 -3,-0.1 2,-0.3 56,-0.0 -1,-0.1 -0.963 65.5-170.2-148.3 123.3 2.3 36.4 -11.3 80 78 A S > - 0 0 70 -2,-0.3 3,-2.0 1,-0.1 -11,-0.3 -0.814 32.9 -85.2-124.2 154.5 5.5 36.1 -13.3 81 79 A R T 3 S+ 0 0 162 -2,-0.3 -11,-0.2 1,-0.3 -1,-0.1 -0.285 114.3 29.7 -53.2 140.0 7.9 33.5 -14.4 82 80 A G T 3 S+ 0 0 45 -13,-3.4 -1,-0.3 1,-0.3 -12,-0.1 0.220 85.2 136.1 90.0 -13.5 10.6 32.7 -11.7 83 81 A D < - 0 0 51 -3,-2.0 -14,-2.4 -14,-0.2 2,-0.4 -0.484 54.6-131.3 -71.0 129.9 8.2 33.7 -8.8 84 82 A P E +G 68 0C 55 0, 0.0 53,-2.0 0, 0.0 2,-0.3 -0.707 39.2 173.0 -77.5 132.8 8.4 31.3 -5.8 85 83 A V E -GH 67 136C 0 -18,-2.9 -18,-2.5 -2,-0.4 2,-0.4 -0.953 31.3-146.3-139.5 158.8 4.8 30.3 -4.9 86 84 A V E -GH 66 135C 0 49,-2.3 49,-2.7 -2,-0.3 2,-0.6 -0.968 30.9-123.0-127.8 143.6 2.8 28.0 -2.6 87 85 A V E - 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0 0 2 -3,-1.4 4,-1.0 -16,-0.2 5,-0.7 -0.136 30.4-154.2 -52.6 125.6 -17.5 26.6 -3.1 108 106 A E T 45S+ 0 0 117 2,-0.2 -1,-0.2 1,-0.2 -16,-0.0 0.725 89.5 51.2 -73.1 -23.0 -20.9 25.5 -4.4 109 107 A V T 45S+ 0 0 109 1,-0.1 -1,-0.2 2,-0.0 -17,-0.1 0.911 118.5 32.1 -84.6 -46.1 -19.8 25.6 -8.1 110 108 A T T >45S- 0 0 49 -19,-0.2 3,-0.9 3,-0.1 -2,-0.2 0.558 102.3-125.8 -85.7 -8.8 -16.6 23.5 -7.9 111 109 A G T 3<5 - 0 0 65 -4,-1.0 -3,-0.2 1,-0.2 3,-0.1 0.730 64.2 -65.7 70.4 19.7 -17.9 21.3 -5.1 112 110 A G T 3 >> -J 90 0D 16 -24,-0.2 3,-2.3 -3,-0.1 4,-2.2 -0.855 16.5-116.4-104.1 125.4 -9.2 19.7 -4.2 115 113 A I T 345S+ 0 0 1 -26,-2.6 6,-0.1 -2,-0.5 -53,-0.1 -0.320 104.8 27.9 -54.1 136.7 -6.1 20.1 -6.5 116 114 A G T 345S+ 0 0 0 4,-0.4 -54,-0.3 5,-0.1 5,-0.3 0.369 120.8 58.2 83.8 -5.6 -4.4 16.8 -6.9 117 115 A I T <45S+ 0 0 9 -3,-2.3 -62,-2.6 3,-0.2 -2,-0.2 0.664 122.3 18.1-113.0 -52.8 -7.6 14.9 -6.3 118 116 A V T <5S+ 0 0 62 -4,-2.2 2,-0.3 -64,-0.2 -3,-0.2 0.332 137.9 37.1 -98.2 2.0 -9.9 16.3 -9.1 119 117 A T S -D 30 0C 29 0, 0.0 3,-1.8 0, 0.0 4,-0.5 -0.396 37.3-129.2 -65.7 141.1 -5.2 28.5 -11.2 131 129 A A G > S+ 0 0 15 -102,-3.2 3,-1.3 1,-0.3 -101,-0.1 0.850 107.8 59.6 -62.8 -33.2 -3.2 31.7 -11.0 132 130 A K G 3 S+ 0 0 93 -103,-0.5 -1,-0.3 1,-0.2 -102,-0.1 0.626 100.8 57.8 -69.3 -12.9 -5.4 33.0 -8.2 133 131 A N G < S+ 0 0 0 -3,-1.8 -45,-3.0 -46,-0.1 2,-0.6 0.569 86.7 89.8 -88.7 -12.7 -4.4 29.9 -6.2 134 132 A A E < -H 87 0C 11 -3,-1.3 2,-0.6 -4,-0.5 -47,-0.2 -0.776 60.6-164.4 -94.6 119.8 -0.6 30.6 -6.3 135 133 A V E -H 86 0C 5 -49,-2.7 -49,-2.3 -2,-0.6 2,-0.1 -0.908 17.9-130.2-106.8 120.7 0.6 32.8 -3.5 136 134 A A E -H 85 0C 55 -2,-0.6 2,-0.3 -51,-0.2 -51,-0.3 -0.442 34.3-178.8 -67.9 139.3 4.0 34.4 -3.9 137 135 A T - 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