==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 28-JAN-11 3QJ5 . COMPND 2 MOLECULE: ALCOHOL DEHYDROGENASE CLASS-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR L.CHUN,H.KIM,X.SUN . 745 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29229.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 532 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 101 13.6 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 63 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 94 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 139 18.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 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 5 2 0 2 3 4 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 2 6 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 0 PARALLEL BRIDGES PER LADDER . 4 5 7 0 2 0 2 2 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 1 0 1 0 3 0 0 0 0 1 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 2 A N 0 0 126 0, 0.0 2,-0.2 0, 0.0 72,-0.0 0.000 360.0 360.0 360.0 149.9 59.5 34.0 -29.1 2 3 A E - 0 0 164 24,-0.1 2,-0.2 1,-0.1 23,-0.0 -0.617 360.0 -78.0-117.0 171.9 57.1 31.5 -30.5 3 4 A V - 0 0 88 -2,-0.2 2,-0.5 23,-0.1 23,-0.2 -0.518 45.3-141.4 -66.6 134.0 54.9 28.6 -29.3 4 5 A I E -A 25 0A 26 21,-2.8 21,-3.2 -2,-0.2 2,-0.5 -0.888 5.3-153.5-101.7 129.3 56.8 25.4 -28.6 5 6 A K E +A 24 0A 179 -2,-0.5 2,-0.3 19,-0.2 19,-0.2 -0.909 39.2 138.5 -96.0 125.6 55.4 22.1 -29.5 6 7 A C E -A 23 0A 11 17,-2.1 17,-3.2 -2,-0.5 2,-0.3 -0.926 51.5 -80.5-156.6 176.7 56.8 19.4 -27.1 7 8 A K E +A 22 0A 66 -2,-0.3 139,-2.5 15,-0.2 140,-0.3 -0.654 44.1 166.2 -88.2 143.4 56.3 16.3 -25.0 8 9 A A E -AB 21 145A 0 13,-1.9 13,-2.9 -2,-0.3 2,-0.8 -0.980 40.0-118.1-149.7 155.2 54.8 16.5 -21.5 9 10 A A E -A 20 0A 0 135,-2.7 54,-0.5 -2,-0.3 2,-0.4 -0.869 39.4-163.4 -94.6 106.8 53.3 14.1 -18.9 10 11 A V E -A 19 0A 0 9,-3.3 9,-3.4 -2,-0.8 2,-0.8 -0.774 18.1-151.4 -97.1 132.5 49.7 15.3 -18.5 11 12 A A B +E 61 0B 2 50,-2.7 50,-2.2 -2,-0.4 7,-0.1 -0.904 18.3 177.0 -97.5 101.2 47.4 14.3 -15.6 12 13 A W - 0 0 70 -2,-0.8 2,-0.3 5,-0.3 -1,-0.2 0.822 65.7 -5.0 -73.5 -34.1 44.0 14.5 -17.3 13 14 A E S > S- 0 0 114 4,-0.2 3,-0.9 -3,-0.1 -1,-0.2 -0.981 85.1 -79.8-157.9 159.4 42.1 13.2 -14.2 14 15 A A T 3 S+ 0 0 38 -2,-0.3 37,-0.2 1,-0.2 36,-0.1 -0.226 104.8 20.9 -62.0 148.2 42.7 11.9 -10.6 15 16 A G T 3 S+ 0 0 55 35,-2.9 -1,-0.2 1,-0.2 36,-0.1 0.626 98.9 104.9 72.3 16.3 43.7 8.3 -10.0 16 17 A K S < S- 0 0 113 -3,-0.9 -1,-0.2 34,-0.4 -3,-0.1 -0.916 77.1 -94.5-125.2 152.4 45.0 7.5 -13.5 17 18 A P - 0 0 93 0, 0.0 -5,-0.3 0, 0.0 -4,-0.2 -0.265 52.9 -92.2 -58.2 151.2 48.5 7.1 -14.9 18 19 A L - 0 0 7 -7,-0.1 2,-0.6 -6,-0.1 -7,-0.2 -0.408 38.7-131.6 -63.7 142.1 50.1 10.2 -16.4 19 20 A S E -A 10 0A 39 -9,-3.4 -9,-3.3 -2,-0.1 2,-0.8 -0.889 6.6-137.5-103.3 120.0 49.6 10.6 -20.2 20 21 A I E +A 9 0A 57 -2,-0.6 2,-0.3 -11,-0.2 -11,-0.2 -0.674 42.8 170.3 -74.7 111.3 52.6 11.3 -22.4 21 22 A E E -A 8 0A 33 -13,-2.9 -13,-1.9 -2,-0.8 2,-0.6 -0.793 43.5-112.9-124.4 159.7 51.1 13.9 -24.7 22 23 A E E +A 7 0A 167 -2,-0.3 109,-0.3 -15,-0.2 2,-0.2 -0.885 49.0 177.2 -87.8 120.8 52.1 16.4 -27.4 23 24 A I E -A 6 0A 1 -17,-3.2 -17,-2.1 -2,-0.6 2,-0.4 -0.740 28.9-124.2-120.1 168.2 51.5 19.9 -25.9 24 25 A E E -AC 5 129A 56 105,-2.7 105,-1.8 -2,-0.2 2,-0.5 -0.961 17.9-159.6-112.3 134.2 51.9 23.5 -26.8 25 26 A V E -AC 4 128A 0 -21,-3.2 -21,-2.8 -2,-0.4 103,-0.2 -0.958 15.8-136.9-115.1 116.2 53.9 25.9 -24.6 26 27 A A - 0 0 32 101,-2.4 -23,-0.1 -2,-0.5 -24,-0.1 -0.285 29.4 -98.4 -64.9 150.0 53.2 29.6 -25.0 27 28 A P - 0 0 38 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.332 53.7 -85.1 -62.2 155.6 56.1 32.0 -25.1 28 29 A P - 0 0 14 0, 0.0 48,-0.3 0, 0.0 3,-0.1 -0.431 41.9-146.9 -66.7 134.1 56.8 33.8 -21.8 29 30 A K > - 0 0 92 1,-0.2 3,-1.5 46,-0.2 46,-0.2 -0.164 54.1 -39.5 -80.8-174.7 54.8 37.0 -21.0 30 31 A A T 3 S+ 0 0 47 1,-0.3 -1,-0.2 45,-0.2 47,-0.2 -0.197 133.0 5.3 -49.1 135.4 56.2 40.0 -19.1 31 32 A H T 3 S+ 0 0 95 45,-2.4 121,-2.7 1,-0.2 122,-0.3 0.793 105.2 119.2 54.6 36.0 58.3 38.8 -16.1 32 33 A E E < -G 151 0C 4 -3,-1.5 43,-2.9 119,-0.3 2,-0.4 -0.890 49.2-150.4-123.3 159.2 58.1 35.1 -17.1 33 34 A V E -GH 150 74C 0 117,-2.8 117,-2.5 -2,-0.3 2,-0.5 -0.996 5.7-147.3-133.5 127.4 60.9 32.6 -18.0 34 35 A R E -GH 149 73C 2 39,-2.9 38,-2.8 -2,-0.4 39,-1.6 -0.866 23.0-163.4 -97.8 128.1 60.6 29.6 -20.3 35 36 A I E -GH 148 71C 0 113,-2.8 113,-2.1 -2,-0.5 2,-0.8 -0.923 21.5-138.4-120.1 130.1 62.8 26.7 -19.2 36 37 A K E -GH 147 70C 90 34,-3.5 34,-2.2 -2,-0.4 2,-0.5 -0.800 29.6-140.2 -79.9 112.8 64.1 23.7 -21.0 37 38 A I E + H 0 69C 1 109,-1.9 32,-0.3 -2,-0.8 3,-0.1 -0.662 26.2 175.9 -79.9 124.8 63.8 20.9 -18.4 38 39 A I E + 0 0 51 30,-2.4 334,-1.7 -2,-0.5 2,-0.3 0.795 67.3 4.4 -97.5 -38.3 66.8 18.6 -18.5 39 40 A A E +IH 371 68C 0 29,-1.7 29,-1.9 332,-0.2 -1,-0.4 -0.996 61.3 179.6-147.8 149.5 65.9 16.4 -15.5 40 41 A T E -IH 370 67C 0 330,-2.2 330,-4.0 -2,-0.3 2,-0.3 -0.980 11.6-150.6-145.3 154.8 63.1 16.0 -13.0 41 42 A A E -IH 369 66C 0 25,-2.4 25,-0.6 -2,-0.3 2,-0.4 -0.746 18.8-120.3-118.9 171.1 62.3 13.8 -10.0 42 43 A V - 0 0 3 326,-0.9 326,-0.4 -2,-0.3 2,-0.3 -0.951 29.3-173.0-117.7 131.7 59.1 12.6 -8.5 43 44 A C >> - 0 0 13 -2,-0.4 4,-1.3 324,-0.1 3,-1.2 -0.823 39.0 -97.9-125.2 160.9 58.1 13.3 -5.0 44 45 A H H 3> S+ 0 0 125 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 0.800 118.2 54.9 -42.9 -44.4 55.3 12.3 -2.6 45 46 A T H 3> S+ 0 0 38 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.798 101.1 58.2 -71.2 -28.1 53.1 15.4 -3.2 46 47 A D H <> S+ 0 0 0 -3,-1.2 4,-1.9 2,-0.2 -1,-0.2 0.927 111.6 43.4 -57.7 -47.2 53.1 14.9 -7.0 47 48 A A H X S+ 0 0 30 -4,-1.3 4,-1.8 2,-0.2 -2,-0.2 0.864 111.1 54.6 -66.8 -39.7 51.5 11.5 -6.1 48 49 A Y H X>S+ 0 0 50 -4,-2.2 4,-0.9 2,-0.2 5,-0.8 0.933 111.2 43.9 -61.1 -48.8 49.2 13.0 -3.5 49 50 A T H ><5S+ 0 0 3 -4,-2.4 3,-0.7 1,-0.2 -1,-0.2 0.901 112.7 53.6 -62.4 -40.9 47.7 15.5 -6.0 50 51 A L H 3<5S+ 0 0 16 -4,-1.9 -35,-2.9 1,-0.2 -34,-0.4 0.817 101.1 60.8 -63.8 -32.2 47.5 12.8 -8.7 51 52 A S H 3<5S- 0 0 66 -4,-1.8 -1,-0.2 -37,-0.2 -2,-0.2 0.789 107.4-123.7 -66.4 -30.2 45.5 10.5 -6.3 52 53 A G T <<5S+ 0 0 39 -4,-0.9 -3,-0.1 -3,-0.7 -2,-0.1 0.411 84.0 112.0 96.9 0.4 42.7 13.1 -6.0 53 54 A A < + 0 0 61 -5,-0.8 242,-0.2 3,-0.0 -4,-0.1 0.684 50.2 101.1 -74.1 -20.7 42.9 13.3 -2.2 54 55 A D > - 0 0 34 -6,-0.7 3,-1.2 -5,-0.2 240,-0.0 -0.554 63.5-156.1 -69.3 116.1 44.2 16.8 -2.5 55 56 A P T 3 S+ 0 0 84 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.800 96.8 41.2 -65.6 -28.2 41.3 19.2 -1.8 56 57 A E T 3 S+ 0 0 151 2,-0.1 2,-0.5 -3,-0.0 -2,-0.1 0.192 88.8 118.5-104.0 14.8 43.0 22.0 -3.8 57 58 A G < - 0 0 21 -3,-1.2 2,-0.3 -5,-0.1 -43,-0.1 -0.718 42.8-174.1 -83.9 124.9 44.1 19.6 -6.6 58 59 A C - 0 0 73 -2,-0.5 -45,-0.1 -45,-0.0 -2,-0.1 -0.885 15.9 -98.9-123.8 153.1 42.6 20.5 -10.0 59 60 A F S S+ 0 0 56 -2,-0.3 -47,-0.1 1,-0.1 2,-0.1 -0.888 85.6 36.2-131.6 155.8 42.8 18.7 -13.4 60 61 A P S S+ 0 0 29 0, 0.0 76,-2.6 0, 0.0 2,-0.3 0.614 83.5 154.5 -73.0 153.0 44.1 18.6 -16.1 61 62 A V B -Ef 11 136B 3 -50,-2.2 -50,-2.7 74,-0.2 2,-0.7 -0.987 48.5-131.9-149.5 148.4 47.5 19.5 -14.8 62 63 A I - 0 0 0 74,-2.2 76,-0.2 -2,-0.3 80,-0.1 -0.930 37.8-165.4-102.1 107.7 51.2 19.1 -15.5 63 64 A L + 0 0 1 -2,-0.7 81,-2.0 -54,-0.5 -54,-0.1 0.064 34.3 102.9 -79.6-167.6 52.7 18.0 -12.2 64 65 A G + 0 0 0 79,-0.2 79,-1.8 78,-0.2 78,-0.4 0.441 22.8 175.0 95.9 128.2 56.4 18.0 -11.1 65 66 A H + 0 0 1 -24,-0.4 2,-0.6 77,-0.2 26,-0.2 0.262 62.0 81.8-147.5 6.3 58.3 20.4 -8.9 66 67 A E E +H 41 0C 0 -25,-0.6 -25,-2.4 24,-0.1 2,-0.3 -0.847 68.2 128.0-116.8 90.2 61.8 18.9 -8.5 67 68 A G E -H 40 0C 0 -2,-0.6 2,-0.3 22,-0.4 -27,-0.2 -0.887 39.7-162.5-142.8 168.9 63.7 20.0 -11.7 68 69 A A E +H 39 0C 0 -29,-1.9 -30,-2.4 -2,-0.3 -29,-1.7 -0.978 30.3 122.9-149.4 150.0 66.7 21.5 -13.3 69 70 A G E -HJ 37 87C 0 18,-2.6 18,-2.7 -2,-0.3 2,-0.4 -0.871 49.6 -68.3-174.3-153.5 67.3 22.9 -16.7 70 71 A I E -HJ 36 86C 62 -34,-2.2 -34,-3.5 -2,-0.3 2,-0.4 -0.980 43.4-106.5-134.2 136.9 68.3 25.8 -19.0 71 72 A V E -H 35 0C 2 14,-2.5 13,-2.8 -2,-0.4 -36,-0.3 -0.503 30.3-176.6 -64.1 119.5 66.6 29.1 -19.8 72 73 A E E - 0 0 57 -38,-2.8 2,-0.3 -2,-0.4 -37,-0.2 0.874 66.0 -25.4 -83.7 -45.0 65.2 28.8 -23.3 73 74 A S E -H 34 0C 6 -39,-1.6 -39,-2.9 9,-0.1 -1,-0.4 -0.983 57.6-131.8-163.0 163.3 63.9 32.4 -23.4 74 75 A V E -H 33 0C 33 -2,-0.3 -41,-0.2 -41,-0.2 3,-0.1 -0.873 20.2-122.9-122.0 154.5 62.7 35.3 -21.1 75 76 A G > - 0 0 9 -43,-2.9 3,-1.6 -2,-0.3 -45,-0.2 -0.248 50.8 -60.2 -84.9 178.0 59.7 37.6 -21.2 76 77 A E T 3 S+ 0 0 156 -48,-0.3 -45,-2.4 1,-0.2 -1,-0.2 -0.292 121.9 23.1 -59.8 135.6 59.6 41.4 -21.4 77 78 A G T 3 S+ 0 0 46 1,-0.2 2,-0.7 -47,-0.2 -1,-0.2 0.337 86.3 128.0 88.9 -7.1 61.2 43.2 -18.4 78 79 A V < + 0 0 20 -3,-1.6 -1,-0.2 1,-0.2 -4,-0.1 -0.752 15.2 148.1 -86.6 114.8 63.5 40.2 -17.5 79 80 A T + 0 0 126 -2,-0.7 -1,-0.2 -3,-0.1 -3,-0.0 0.669 61.6 61.8-116.2 -28.3 67.1 41.4 -17.3 80 81 A K S S+ 0 0 181 2,-0.0 2,-0.3 0, 0.0 -2,-0.1 0.676 105.8 48.1 -77.4 -20.4 68.7 39.2 -14.6 81 82 A L + 0 0 18 4,-0.0 2,-0.3 3,-0.0 -7,-0.1 -0.897 65.6 176.8-121.6 153.8 68.2 36.0 -16.6 82 83 A K > - 0 0 121 -2,-0.3 3,-2.3 -9,-0.1 -11,-0.3 -0.979 43.7 -69.5-151.2 157.5 68.9 35.1 -20.2 83 84 A A T 3 S+ 0 0 64 -2,-0.3 -11,-0.2 1,-0.3 3,-0.1 -0.231 119.4 31.2 -47.7 129.5 68.7 32.3 -22.7 84 85 A G T 3 S+ 0 0 49 -13,-2.8 -1,-0.3 1,-0.3 -12,-0.1 0.108 82.2 136.9 105.4 -21.2 71.4 29.7 -21.7 85 86 A D < - 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