==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 09-FEB-10 3LQL . COMPND 2 MOLECULE: ALDOSE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.KOCH,A.HEINE,G.KLEBE . 312 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13630.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 196 62.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 10.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 3.2 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 0.6 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 . 11 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 27.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.6 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 0 0 0 0 3 2 1 0 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 3 2 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 0 PARALLEL BRIDGES PER LADDER . 3 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 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 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 0 100 0, 0.0 254,-0.0 0, 0.0 253,-0.0 0.000 360.0 360.0 360.0 138.7 17.9 12.6 40.2 2 2 A A - 0 0 78 1,-0.1 13,-0.1 2,-0.0 0, 0.0 -0.212 360.0-138.6 -55.1 141.7 14.2 12.2 39.5 3 3 A S S S+ 0 0 71 11,-0.1 12,-2.5 12,-0.1 13,-0.4 0.688 79.3 46.4 -77.6 -18.0 13.1 8.7 38.6 4 4 A R E -A 14 0A 116 10,-0.3 2,-0.4 11,-0.1 -2,-0.0 -0.910 64.9-145.8-130.9 150.9 10.6 9.5 35.8 5 5 A I E -A 13 0A 35 8,-2.5 8,-2.6 -2,-0.3 2,-0.5 -0.926 26.9-115.7-114.7 139.7 10.6 11.8 32.7 6 6 A L E -A 12 0A 110 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.649 29.3-151.5 -79.5 125.3 7.6 13.6 31.4 7 7 A L > - 0 0 5 4,-3.0 3,-2.1 -2,-0.5 198,-0.1 -0.543 28.3-108.5 -89.2 162.0 6.4 12.5 28.0 8 8 A N T 3 S+ 0 0 64 196,-0.4 171,-0.2 173,-0.3 -1,-0.1 0.425 116.9 64.7 -75.3 4.8 4.5 14.6 25.4 9 9 A N T 3 S- 0 0 62 2,-0.2 -1,-0.3 172,-0.1 3,-0.1 0.313 119.4-108.0 -98.1 3.6 1.4 12.6 26.1 10 10 A G S < S+ 0 0 61 -3,-2.1 2,-0.2 1,-0.3 -2,-0.1 0.396 83.3 115.0 89.3 -6.2 1.3 13.9 29.7 11 11 A A - 0 0 35 144,-0.1 -4,-3.0 95,-0.1 2,-0.4 -0.623 63.7-120.6 -95.9 159.1 2.4 10.6 31.3 12 12 A K E -A 6 0A 110 -2,-0.2 -6,-0.2 -6,-0.2 -8,-0.0 -0.829 21.1-159.0-103.2 137.9 5.6 9.9 33.3 13 13 A M E -A 5 0A 1 -8,-2.6 -8,-2.5 -2,-0.4 2,-0.2 -0.960 23.3-116.1-118.0 125.7 8.1 7.3 32.2 14 14 A P E -A 4 0A 14 0, 0.0 -10,-0.3 0, 0.0 -11,-0.1 -0.406 18.6-142.6 -62.0 132.8 10.7 5.6 34.5 15 15 A I S S+ 0 0 10 -12,-2.5 245,-2.8 -2,-0.2 2,-0.5 0.658 86.0 57.6 -74.9 -15.3 14.1 6.5 33.2 16 16 A L B +b 260 0B 3 -13,-0.4 25,-0.5 243,-0.2 2,-0.3 -0.974 67.6 164.4-116.7 126.0 15.4 3.0 34.1 17 17 A G - 0 0 0 243,-2.4 2,-0.6 -2,-0.5 26,-0.2 -0.896 37.0-107.9-130.2 168.0 13.8 -0.1 32.7 18 18 A L E -c 43 0B 2 24,-2.3 26,-2.7 -2,-0.3 245,-0.2 -0.862 28.7-142.3 -96.0 122.7 14.6 -3.8 32.3 19 19 A G E -cd 44 263B 5 243,-2.0 245,-0.6 -2,-0.6 26,-0.1 -0.519 14.9-174.1 -78.5 154.3 15.5 -5.1 28.9 20 20 A T > + 0 0 0 24,-0.6 3,-1.5 -2,-0.2 2,-0.3 0.367 37.2 125.1-133.6 2.4 14.2 -8.6 27.8 21 21 A W T 3 S+ 0 0 64 1,-0.3 -2,-0.1 23,-0.1 29,-0.0 -0.551 89.8 7.5 -66.9 128.1 15.8 -9.3 24.4 22 22 A K T 3 S+ 0 0 48 -2,-0.3 -1,-0.3 1,-0.3 -2,-0.0 0.314 89.1 140.5 79.8 -0.3 17.6 -12.7 24.7 23 23 A S < - 0 0 4 -3,-1.5 -1,-0.3 1,-0.1 5,-0.1 -0.610 59.6-118.2 -69.9 116.2 16.3 -13.3 28.2 24 24 A P >> - 0 0 45 0, 0.0 4,-2.3 0, 0.0 3,-2.2 -0.232 12.9-123.2 -62.4 146.3 15.6 -17.1 28.0 25 25 A P H 3> S+ 0 0 71 0, 0.0 4,-0.6 0, 0.0 -2,-0.1 0.815 112.8 53.8 -61.3 -27.4 12.0 -18.0 28.5 26 26 A G H 34 S+ 0 0 81 1,-0.2 4,-0.1 2,-0.1 -3,-0.0 0.467 119.3 33.8 -82.7 -1.6 13.0 -20.2 31.5 27 27 A Q H <> S+ 0 0 97 -3,-2.2 4,-2.0 2,-0.1 -1,-0.2 0.555 99.7 75.0-119.5 -23.1 14.8 -17.3 33.2 28 28 A V H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.799 88.5 59.5 -75.5 -27.4 12.9 -14.2 32.3 29 29 A T H X S+ 0 0 26 -4,-0.6 4,-2.3 1,-0.2 -1,-0.2 0.967 111.8 40.9 -63.1 -46.6 10.0 -14.8 34.7 30 30 A E H > S+ 0 0 105 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.901 112.7 56.6 -65.8 -36.4 12.3 -14.8 37.7 31 31 A A H X S+ 0 0 1 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.939 110.6 42.9 -61.4 -43.5 14.3 -11.9 36.2 32 32 A V H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.882 113.0 52.5 -71.2 -39.5 11.2 -9.7 36.0 33 33 A K H X S+ 0 0 56 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.945 113.1 44.9 -58.4 -48.1 10.0 -10.8 39.4 34 34 A V H X S+ 0 0 19 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.942 111.2 53.7 -60.9 -45.5 13.4 -9.9 40.9 35 35 A A H X>S+ 0 0 0 -4,-2.6 5,-2.5 -5,-0.3 4,-0.7 0.936 111.0 44.7 -55.3 -50.9 13.4 -6.6 39.0 36 36 A I H ><5S+ 0 0 0 -4,-2.6 3,-1.1 1,-0.2 -1,-0.2 0.931 111.8 54.1 -63.0 -40.9 10.0 -5.5 40.3 37 37 A D H 3<5S+ 0 0 89 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.838 110.8 45.8 -60.5 -33.6 11.0 -6.6 43.9 38 38 A V H 3<5S- 0 0 61 -4,-2.0 -1,-0.3 -3,-0.3 -2,-0.2 0.403 132.4 -83.4 -96.3 1.9 14.2 -4.4 43.8 39 39 A G T <<5S+ 0 0 19 -3,-1.1 -3,-0.2 -4,-0.7 -2,-0.1 0.291 76.0 141.5 126.5 -12.1 12.5 -1.4 42.4 40 40 A Y < + 0 0 1 -5,-2.5 -1,-0.3 -6,-0.2 -23,-0.1 -0.410 15.1 171.6 -64.1 141.1 12.2 -1.6 38.6 41 41 A R + 0 0 71 -25,-0.5 33,-2.6 1,-0.1 2,-0.4 0.269 59.2 68.1-129.6 6.5 8.9 -0.2 37.3 42 42 A H E - e 0 74B 0 -26,-0.3 -24,-2.3 31,-0.2 2,-0.4 -1.000 56.1-175.0-135.0 126.2 9.6 -0.2 33.5 43 43 A I E -ce 18 75B 0 31,-1.5 33,-2.4 -2,-0.4 2,-0.6 -0.997 15.4-147.0-122.4 129.9 10.0 -3.4 31.4 44 44 A D E +ce 19 76B 4 -26,-2.7 -24,-0.6 -2,-0.4 2,-0.2 -0.885 30.8 166.0-100.5 122.6 10.9 -3.2 27.7 45 45 A C - 0 0 0 31,-2.3 2,-0.3 -2,-0.6 3,-0.1 -0.728 19.4-170.5-126.3 169.5 9.3 -6.0 25.7 46 46 A A > > - 0 0 0 -2,-0.2 3,-1.3 31,-0.2 5,-0.5 -0.893 30.8-130.5-161.7 146.2 8.7 -7.1 22.1 47 47 A H G > 5S+ 0 0 36 31,-1.0 3,-1.8 -2,-0.3 5,-0.2 0.895 109.3 60.6 -58.2 -39.4 6.7 -9.8 20.3 48 48 A V G 3 5S+ 0 0 24 1,-0.3 -1,-0.3 30,-0.3 74,-0.1 0.711 89.9 70.3 -65.8 -18.6 9.7 -10.7 18.2 49 49 A Y G < 5S- 0 0 41 -3,-1.3 -1,-0.3 1,-0.1 -27,-0.2 0.665 95.4-142.8 -73.6 -14.3 11.7 -11.5 21.4 50 50 A Q T < 5S+ 0 0 145 -3,-1.8 -3,-0.1 -4,-0.4 -2,-0.1 0.690 77.7 87.4 66.8 22.9 9.4 -14.6 21.8 51 51 A N >< + 0 0 2 -5,-0.5 4,-2.2 2,-0.1 5,-0.2 0.204 42.1 112.0-136.3 18.0 9.2 -14.3 25.6 52 52 A E H > S+ 0 0 4 -6,-0.2 4,-2.6 1,-0.2 5,-0.2 0.847 76.6 58.5 -64.9 -33.3 6.3 -12.0 26.3 53 53 A N H > S+ 0 0 79 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.953 110.2 42.9 -59.1 -44.9 4.2 -14.8 27.8 54 54 A E H > S+ 0 0 56 2,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.854 112.7 51.8 -70.8 -38.6 6.8 -15.5 30.4 55 55 A V H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 3,-0.2 0.930 109.5 52.5 -56.4 -46.6 7.4 -11.7 31.0 56 56 A G H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 5,-0.3 0.872 100.6 59.7 -63.3 -34.8 3.6 -11.5 31.5 57 57 A V H X S+ 0 0 65 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.920 109.1 45.4 -57.6 -45.0 3.6 -14.3 34.1 58 58 A A H X S+ 0 0 0 -4,-1.4 4,-2.2 -3,-0.2 -2,-0.2 0.922 112.6 48.6 -64.1 -48.7 5.9 -12.3 36.2 59 59 A I H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 5,-0.2 0.949 113.1 48.3 -56.8 -47.7 4.0 -9.0 35.8 60 60 A Q H X S+ 0 0 82 -4,-2.9 4,-2.9 1,-0.2 -1,-0.2 0.888 109.9 51.9 -64.7 -39.8 0.7 -10.7 36.7 61 61 A E H X S+ 0 0 52 -4,-2.1 4,-2.7 -5,-0.3 -1,-0.2 0.911 110.4 47.6 -63.5 -41.7 2.2 -12.4 39.7 62 62 A K H <>S+ 0 0 13 -4,-2.2 5,-2.2 2,-0.2 6,-1.0 0.860 113.1 48.8 -70.7 -33.2 3.5 -9.2 41.1 63 63 A L H ><5S+ 0 0 34 -4,-2.3 3,-1.0 -5,-0.2 -2,-0.2 0.933 113.4 47.2 -63.8 -46.9 0.2 -7.4 40.5 64 64 A R H 3<5S+ 0 0 151 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.903 111.2 50.3 -62.9 -40.3 -1.6 -10.3 42.2 65 65 A E T 3<5S- 0 0 89 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.521 110.9-126.5 -71.6 -11.0 0.8 -10.3 45.1 66 66 A Q T < 5 + 0 0 169 -3,-1.0 -3,-0.2 -4,-0.3 3,-0.1 0.826 68.1 136.2 59.8 37.9 0.2 -6.5 45.4 67 67 A V S > - 0 0 54 -2,-0.3 3,-1.7 -3,-0.1 4,-0.6 -0.737 29.6-117.9 -93.8 152.0 -0.1 -1.4 41.3 70 70 A R G >4 S+ 0 0 29 -2,-0.3 3,-1.5 1,-0.3 -1,-0.1 0.878 114.9 59.6 -56.9 -39.3 -0.7 -1.5 37.6 71 71 A E G 34 S+ 0 0 141 1,-0.3 -1,-0.3 3,-0.1 0, 0.0 0.729 101.0 56.1 -62.4 -23.4 -0.6 2.3 37.5 72 72 A E G <4 S+ 0 0 100 -3,-1.7 2,-0.3 2,-0.0 -1,-0.3 0.558 95.2 82.9 -84.9 -13.4 2.9 2.2 38.9 73 73 A L << - 0 0 3 -3,-1.5 2,-0.5 -4,-0.6 -31,-0.2 -0.699 60.9-158.8 -93.8 152.1 4.2 0.0 36.1 74 74 A F E -e 42 0B 6 -33,-2.6 -31,-1.5 -2,-0.3 2,-0.5 -0.928 15.5-173.0-130.0 98.0 5.3 1.3 32.7 75 75 A I E -e 43 0B 0 -2,-0.5 31,-1.6 -33,-0.2 32,-1.4 -0.881 0.7-169.4-106.4 127.3 5.2 -1.6 30.2 76 76 A V E +ef 44 107B 0 -33,-2.4 -31,-2.3 -2,-0.5 2,-0.3 -0.915 10.6 165.3-114.8 135.1 6.6 -1.1 26.7 77 77 A S E - f 0 108B 0 30,-1.9 32,-2.2 -2,-0.4 2,-0.4 -0.834 22.0-130.9-139.3-176.6 6.2 -3.3 23.6 78 78 A K E - f 0 109B 0 -2,-0.3 -31,-1.0 30,-0.2 2,-0.5 -0.998 14.7-121.0-144.8 137.9 6.8 -3.1 19.9 79 79 A L E - f 0 110B 0 30,-2.8 32,-1.8 -2,-0.4 33,-0.4 -0.674 38.8-129.0 -77.8 118.6 5.0 -3.8 16.7 80 80 A W > - 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0 0 20 -5,-2.4 -1,-0.2 -6,-0.2 3,-0.1 -0.843 58.9-152.0-119.4 157.0 -2.4 -6.6 30.4 103 103 A D S S+ 0 0 129 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.501 87.8 13.6-105.5 -1.6 -5.4 -4.6 29.3 104 104 A Y - 0 0 31 -7,-0.1 2,-0.4 3,-0.0 -1,-0.3 -0.966 66.9-132.9-157.7 157.4 -3.2 -1.7 28.0 105 105 A L B -k 154 0C 0 48,-2.0 50,-2.6 -2,-0.3 51,-0.3 -0.854 12.7-142.6-100.9 145.9 0.4 -0.9 27.2 106 106 A D S S+ 0 0 17 -31,-1.6 2,-0.3 -2,-0.4 -30,-0.2 0.835 89.7 8.0 -71.3 -32.6 2.0 2.3 28.5 107 107 A L E -f 76 0B 1 -32,-1.4 -30,-1.9 48,-0.2 2,-0.4 -0.971 62.9-168.6-153.0 131.5 4.0 2.7 25.3 108 108 A Y E -fg 77 157B 1 48,-1.8 50,-2.1 -2,-0.3 2,-0.3 -0.996 16.6-163.1-125.5 127.1 3.8 0.8 22.0 109 109 A L E -fg 78 158B 0 -32,-2.2 -30,-2.8 -2,-0.4 2,-0.7 -0.838 30.3-118.5-112.2 146.8 6.6 1.4 19.4 110 110 A I E -fg 79 159B 1 48,-2.1 50,-1.0 -2,-0.3 -30,-0.1 -0.746 35.9-148.8 -71.9 113.2 7.0 0.8 15.7 111 111 A H S S- 0 0 10 -32,-1.8 -1,-0.2 -2,-0.7 -31,-0.1 0.887 71.8 -1.5 -63.5 -44.7 9.9 -1.6 16.2 112 112 A W S S- 0 0 41 -33,-0.4 -1,-0.2 2,-0.2 49,-0.2 -0.980 70.9-121.1-140.1 152.6 11.7 -0.8 13.0 113 113 A P S S+ 0 0 1 0, 0.0 2,-0.3 0, 0.0 197,-0.1 0.839 88.0 87.8 -68.2 -26.2 10.6 1.6 10.2 114 114 A A - 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