==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 03-FEB-03 1NVG . COMPND 2 MOLECULE: NAD-DEPENDENT ALCOHOL DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS SOLFATARICUS; . AUTHOR L.ESPOSITO,I.BRUNO,F.SICA,C.A.RAIA,A.GIORDANO,M.ROSSI, . 347 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15432.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 246 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 12.1 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 . 1 0.3 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 . 28 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 72 20.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 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 2 0 1 2 1 2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 2 3 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 . 1 2 2 3 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 1 0 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 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 24 0, 0.0 17,-2.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 162.2 39.3 19.4 19.7 2 2 A R E +A 17 0A 54 15,-0.2 126,-1.3 345,-0.1 2,-0.3 -0.637 360.0 178.0 -84.3 145.2 40.0 15.8 20.6 3 3 A A E -AB 16 127A 0 13,-2.0 13,-3.2 -2,-0.3 2,-0.7 -0.980 25.4-145.4-150.2 134.7 38.9 13.2 18.1 4 4 A V E +A 15 0A 5 122,-2.5 62,-0.9 -2,-0.3 2,-0.3 -0.920 37.5 177.0-101.8 117.8 39.2 9.4 18.1 5 5 A R E -AC 14 65A 25 9,-2.4 9,-2.9 -2,-0.7 2,-1.2 -0.838 42.6-113.9-128.6 159.5 39.8 8.3 14.6 6 6 A L E + C 0 64A 1 58,-3.0 58,-1.0 -2,-0.3 3,-0.2 -0.765 45.1 161.1 -87.9 93.7 40.5 5.3 12.4 7 7 A V + 0 0 57 -2,-1.2 2,-0.4 1,-0.3 -1,-0.2 0.885 65.3 13.8 -83.9 -43.2 44.0 6.2 11.3 8 8 A E S S- 0 0 127 4,-0.3 -1,-0.3 -3,-0.2 3,-0.2 -0.982 84.0-110.9-141.4 125.4 45.3 2.8 10.1 9 9 A I S S+ 0 0 69 -2,-0.4 2,-1.2 1,-0.2 37,-0.2 -0.197 101.5 15.2 -54.2 139.6 43.2 -0.3 9.4 10 10 A G S S+ 0 0 59 35,-1.4 -1,-0.2 1,-0.3 3,-0.1 -0.493 105.0 93.9 93.8 -65.8 43.9 -3.0 11.9 11 11 A K S S- 0 0 35 -2,-1.2 -1,-0.3 -3,-0.2 2,-0.1 0.091 88.8 -87.9 -51.2 170.3 45.6 -0.9 14.5 12 12 A P - 0 0 86 0, 0.0 -5,-0.3 0, 0.0 -4,-0.3 -0.442 55.0 -80.4 -81.2 163.7 43.5 0.6 17.4 13 13 A L - 0 0 8 -7,-0.1 2,-0.5 -2,-0.1 -7,-0.2 -0.301 48.3-133.8 -62.3 146.3 41.7 3.9 17.0 14 14 A S E -A 5 0A 46 -9,-2.9 -9,-2.4 -3,-0.1 2,-0.4 -0.907 2.6-133.9-114.4 128.5 44.0 7.0 17.6 15 15 A L E +A 4 0A 91 -2,-0.5 2,-0.3 -11,-0.2 -11,-0.2 -0.612 35.6 175.9 -75.0 127.2 43.3 10.0 19.7 16 16 A Q E -A 3 0A 62 -13,-3.2 -13,-2.0 -2,-0.4 2,-0.6 -0.886 33.5-131.4-130.8 163.4 44.1 13.2 17.8 17 17 A E E +A 2 0A 138 -2,-0.3 2,-0.2 -15,-0.2 -15,-0.2 -0.965 44.2 160.0-114.4 111.4 43.9 16.9 18.3 18 18 A I - 0 0 44 -17,-2.3 2,-0.1 -2,-0.6 -2,-0.0 -0.781 40.9 -76.3-129.9 173.4 42.4 18.5 15.2 19 19 A G - 0 0 60 -2,-0.2 -1,-0.1 1,-0.1 0, 0.0 -0.334 39.8-119.5 -72.1 149.8 40.6 21.6 14.0 20 20 A V - 0 0 70 -2,-0.1 -1,-0.1 1,-0.0 110,-0.0 -0.793 35.4-120.6 -87.3 124.2 37.0 22.3 14.8 21 21 A P - 0 0 49 0, 0.0 109,-0.1 0, 0.0 -1,-0.0 -0.262 14.1-134.6 -64.7 150.2 35.0 22.7 11.5 22 22 A K - 0 0 147 109,-0.0 2,-0.1 6,-0.0 5,-0.1 -0.936 23.9-129.9-109.5 113.2 33.2 25.9 10.7 23 23 A P - 0 0 12 0, 0.0 2,-0.3 0, 0.0 56,-0.1 -0.339 26.7-174.1 -65.3 135.0 29.7 25.2 9.4 24 24 A K > - 0 0 148 54,-0.2 3,-2.1 -2,-0.1 54,-0.3 -0.913 50.7 -14.0-125.2 157.1 28.6 26.9 6.2 25 25 A G T 3 S- 0 0 7 -2,-0.3 55,-2.0 1,-0.3 56,-0.8 -0.290 132.7 -8.4 59.1-127.1 25.3 27.0 4.4 26 26 A P T 3 S+ 0 0 30 0, 0.0 109,-1.5 0, 0.0 -1,-0.3 0.455 106.7 118.3 -84.0 0.3 22.8 24.4 5.7 27 27 A Q < - 0 0 41 -3,-2.1 51,-2.7 107,-0.2 2,-0.4 -0.289 48.8-156.6 -67.5 151.9 25.5 22.7 7.8 28 28 A V E -DE 77 132B 0 104,-2.3 104,-3.3 49,-0.2 2,-0.6 -0.980 8.5-143.2-128.4 142.3 25.2 22.6 11.6 29 29 A L E -DE 76 131B 7 47,-3.2 46,-3.1 -2,-0.4 47,-1.6 -0.932 20.7-162.9-105.8 123.2 28.0 22.2 14.2 30 30 A I E -DE 74 130B 0 100,-2.8 100,-2.0 -2,-0.6 2,-0.8 -0.872 18.8-139.2-108.1 136.5 27.1 20.0 17.1 31 31 A K E -DE 73 129B 71 42,-3.6 42,-2.0 -2,-0.4 98,-0.3 -0.869 38.4-123.1 -88.9 111.3 28.9 19.9 20.5 32 32 A V E +D 72 0B 4 96,-1.8 40,-0.2 -2,-0.8 3,-0.1 -0.377 43.6 163.0 -65.9 127.6 28.7 16.1 21.1 33 33 A E E S+ 0 0 59 38,-2.1 2,-0.3 1,-0.3 39,-0.2 0.529 72.6 24.9-115.3 -17.5 27.1 15.0 24.3 34 34 A A E -D 71 0B 0 37,-1.6 37,-1.6 112,-0.1 2,-0.5 -0.946 56.3-179.4-151.8 126.8 26.5 11.4 23.5 35 35 A A E -DF 70 345B 0 310,-2.0 310,-2.7 -2,-0.3 35,-0.2 -0.869 22.0-148.5-129.0 97.0 28.4 9.2 21.0 36 36 A G E -DF 69 344B 0 33,-1.5 33,-0.5 -2,-0.5 2,-0.4 -0.221 4.8-154.2 -65.1 152.7 26.9 5.6 20.9 37 37 A V E + F 0 343B 1 306,-2.0 306,-0.6 30,-0.1 2,-0.3 -0.998 18.7 170.5-128.8 128.1 29.1 2.6 20.1 38 38 A C > - 0 0 9 -2,-0.4 3,-2.8 304,-0.1 4,-0.4 -0.841 53.3 -88.0-132.4 172.6 27.7 -0.6 18.6 39 39 A H T >> S+ 0 0 68 1,-0.3 3,-2.0 -2,-0.3 4,-1.1 0.780 119.3 73.8 -52.0 -28.5 29.0 -3.8 17.2 40 40 A S H 3> S+ 0 0 34 1,-0.3 4,-2.3 2,-0.2 -1,-0.3 0.850 89.2 60.5 -52.1 -35.3 29.2 -2.0 13.8 41 41 A D H <> S+ 0 0 0 -3,-2.8 4,-1.8 1,-0.2 -1,-0.3 0.700 94.3 61.9 -69.8 -19.7 32.2 -0.2 15.2 42 42 A V H <> S+ 0 0 5 -3,-2.0 4,-0.6 -4,-0.4 -1,-0.2 0.961 108.9 41.1 -67.2 -50.6 34.0 -3.5 15.7 43 43 A H H >X>S+ 0 0 33 -4,-1.1 3,-1.6 1,-0.2 5,-1.4 0.925 111.1 58.9 -60.2 -46.1 34.0 -4.0 11.9 44 44 A M H ><5S+ 0 0 0 -4,-2.3 3,-1.3 1,-0.3 -1,-0.2 0.886 100.8 53.4 -51.3 -45.9 34.7 -0.4 11.3 45 45 A R H 3<5S+ 0 0 16 -4,-1.8 -35,-1.4 1,-0.3 -1,-0.3 0.706 107.8 54.7 -65.2 -16.8 38.0 -0.5 13.2 46 46 A Q H <<5S- 0 0 93 -3,-1.6 -1,-0.3 -4,-0.6 -2,-0.2 0.610 120.4-108.6 -89.4 -17.0 38.8 -3.5 10.9 47 47 A G T <<5S+ 0 0 5 -3,-1.3 7,-1.9 -4,-0.8 8,-0.5 0.220 85.9 100.5 106.9 -13.3 38.3 -1.5 7.7 48 48 A R < - 0 0 58 -5,-1.4 -1,-0.4 5,-0.2 -2,-0.2 -0.583 53.1-161.2-101.6 162.8 35.0 -3.3 6.7 49 49 A F S S- 0 0 15 -2,-0.2 4,-0.1 -3,-0.1 -9,-0.1 -0.611 89.3 -33.9-136.0 73.9 31.4 -2.4 7.0 50 50 A G S S- 0 0 8 2,-0.2 3,-0.1 -10,-0.1 -10,-0.0 0.975 132.3 -28.5 75.2 58.0 29.8 -5.8 6.6 51 51 A N S S+ 0 0 138 1,-0.2 2,-0.2 223,-0.0 -1,-0.1 0.946 121.5 98.6 66.6 49.9 32.2 -7.4 4.2 52 52 A L S S- 0 0 68 6,-0.0 2,-0.3 5,-0.0 -1,-0.2 -0.741 70.3-118.0-143.1-167.1 33.2 -4.1 2.6 53 53 A R >> - 0 0 115 -2,-0.2 4,-2.0 -5,-0.2 5,-2.0 -0.863 2.8-157.8-147.8 103.9 36.0 -1.6 2.7 54 54 A I T 45S+ 0 0 0 -7,-1.9 6,-3.8 -2,-0.3 -6,-0.1 0.746 102.3 48.4 -52.7 -19.5 35.3 1.9 3.8 55 55 A V T 45S+ 0 0 42 -8,-0.5 4,-0.4 4,-0.2 -1,-0.2 0.957 123.5 22.3 -84.2 -64.4 38.5 2.5 1.9 56 56 A E T 45S+ 0 0 115 2,-0.1 -2,-0.2 3,-0.1 3,-0.1 0.930 137.1 28.0 -73.0 -47.8 38.2 0.6 -1.4 57 57 A D T <5S+ 0 0 75 -4,-2.0 -3,-0.2 1,-0.2 -1,-0.1 0.862 127.7 37.5 -87.0 -39.4 34.4 0.5 -1.6 58 58 A L S - 0 0 5 -51,-2.7 3,-1.4 -2,-0.3 -54,-0.2 -0.302 43.5-101.2 -69.4 167.8 25.6 28.0 8.6 79 79 A D T 3 S+ 0 0 147 1,-0.3 -1,-0.1 -56,-0.1 -55,-0.1 0.488 118.9 57.9 -77.5 1.3 23.7 30.9 7.3 80 80 A E T 3 S+ 0 0 116 -55,-2.0 -1,-0.3 -53,-0.1 2,-0.2 0.490 77.3 116.8-102.7 -6.8 21.2 28.8 5.5 81 81 A V < - 0 0 23 -3,-1.4 2,-0.4 -56,-0.8 -54,-0.1 -0.447 43.3-174.4 -68.4 130.4 20.0 26.9 8.6 82 82 A V + 0 0 99 -2,-0.2 3,-0.1 1,-0.1 -2,-0.0 -0.967 57.0 19.2-125.8 139.5 16.4 27.5 9.4 83 83 A G S S+ 0 0 49 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.507 100.6 84.7 87.7 3.3 14.4 26.4 12.4 84 84 A Y - 0 0 49 -3,-0.0 2,-0.3 4,-0.0 -1,-0.2 -0.994 55.2-159.4-137.5 147.4 17.2 25.6 14.9 85 85 A S > - 0 0 80 -2,-0.3 3,-2.3 -3,-0.1 -11,-0.3 -0.865 36.6 -81.7-124.1 159.0 19.1 27.8 17.3 86 86 A K T 3 S+ 0 0 128 -2,-0.3 -11,-0.2 1,-0.3 -1,-0.0 -0.314 117.6 29.2 -51.5 132.4 22.5 27.7 19.2 87 87 A G T 3 S+ 0 0 38 -13,-2.9 -1,-0.3 1,-0.3 -12,-0.1 0.173 82.3 139.6 99.3 -19.7 21.9 25.6 22.3 88 88 A D < - 0 0 45 -3,-2.3 -14,-2.0 -15,-0.1 2,-0.5 -0.329 51.8-128.9 -61.9 138.7 19.1 23.2 21.0 89 89 A L E +G 73 0B 34 52,-0.4 52,-3.0 -16,-0.2 2,-0.3 -0.767 41.1 168.3 -86.5 125.4 19.4 19.6 22.0 90 90 A V E -GH 72 140B 0 -18,-2.7 -18,-2.4 -2,-0.5 2,-0.3 -0.969 33.6-143.2-139.7 155.5 19.1 17.4 19.0 91 91 A A E -GH 71 139B 0 48,-2.3 48,-1.8 -2,-0.3 2,-0.4 -0.812 29.9-135.3-107.1 158.6 19.6 13.8 17.8 92 92 A V E -GH 70 138B 0 -22,-2.3 -22,-0.5 -2,-0.3 46,-0.2 -0.948 8.5-140.2-127.2 134.9 21.0 13.2 14.3 93 93 A N - 0 0 1 44,-3.1 -24,-0.1 -2,-0.4 25,-0.1 -0.790 19.9-175.2 -88.3 112.1 20.2 11.0 11.4 94 94 A P + 0 0 0 0, 0.0 2,-1.5 0, 0.0 24,-1.5 0.501 60.0 90.8 -84.7 -7.5 23.6 9.9 10.0 95 95 A W E +J 117 0C 3 22,-0.2 2,-0.2 202,-0.1 22,-0.2 -0.519 63.9 167.8 -93.5 71.2 22.3 7.9 7.0 96 96 A Q E -J 116 0C 1 20,-1.6 20,-3.1 -2,-1.5 2,-0.2 -0.561 23.1-154.2 -97.3 146.9 22.3 10.8 4.5 97 97 A G - 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