==== 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 01-MAR-10 3LZ5 . 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) . 13416.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 195 62.5 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 . 10 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 27.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.2 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 0 0 0 0 3 1 2 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 0 A M 0 0 102 0, 0.0 254,-0.0 0, 0.0 253,-0.0 0.000 360.0 360.0 360.0 168.4 17.8 12.6 40.2 2 1 A A - 0 0 69 1,-0.1 13,-0.1 2,-0.1 0, 0.0 -0.107 360.0-138.2 -53.4 137.6 14.2 12.1 39.5 3 2 A S S S+ 0 0 56 11,-0.1 12,-2.6 12,-0.1 13,-0.4 0.731 79.3 47.1 -83.8 -16.0 13.1 8.6 38.7 4 3 A R E -A 14 0A 130 10,-0.3 2,-0.4 11,-0.1 -2,-0.1 -0.909 64.4-146.4-130.7 151.4 10.6 9.5 35.8 5 4 A I E -A 13 0A 37 8,-2.4 8,-2.8 -2,-0.3 2,-0.5 -0.932 26.6-116.5-114.7 138.1 10.6 11.7 32.8 6 5 A L E -A 12 0A 107 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.666 29.1-151.6 -78.0 126.1 7.4 13.5 31.5 7 6 A L > - 0 0 4 4,-3.1 3,-2.1 -2,-0.5 198,-0.1 -0.495 28.3-107.9 -91.3 163.9 6.3 12.4 28.0 8 7 A N T 3 S+ 0 0 65 196,-0.4 171,-0.2 173,-0.3 -1,-0.1 0.396 117.0 64.6 -75.8 3.3 4.4 14.5 25.5 9 8 A N T 3 S- 0 0 63 2,-0.2 -1,-0.3 172,-0.1 3,-0.1 0.299 119.9-107.6 -97.7 4.0 1.2 12.4 26.2 10 9 A G S < S+ 0 0 61 -3,-2.1 2,-0.2 1,-0.3 -2,-0.1 0.370 83.4 116.0 87.9 -4.0 1.2 13.8 29.8 11 10 A A - 0 0 35 144,-0.1 -4,-3.1 95,-0.1 2,-0.4 -0.600 63.3-121.9 -95.6 158.3 2.3 10.5 31.4 12 11 A K E -A 6 0A 115 -6,-0.2 -6,-0.2 -2,-0.2 -1,-0.0 -0.826 20.9-157.7-105.5 138.8 5.5 9.9 33.3 13 12 A M E -A 5 0A 1 -8,-2.8 -8,-2.4 -2,-0.4 2,-0.1 -0.943 23.0-115.8-117.5 126.2 8.0 7.2 32.2 14 13 A P E -A 4 0A 17 0, 0.0 -10,-0.3 0, 0.0 -11,-0.1 -0.401 18.9-142.5 -61.6 132.5 10.6 5.5 34.5 15 14 A I S S+ 0 0 10 -12,-2.6 245,-2.8 244,-0.1 2,-0.5 0.658 86.0 56.7 -75.1 -15.7 14.1 6.4 33.3 16 15 A L B +b 260 0B 4 -13,-0.4 25,-0.5 243,-0.2 2,-0.3 -0.976 68.0 164.4-116.1 128.2 15.4 3.0 34.1 17 16 A G - 0 0 0 243,-2.4 2,-0.5 -2,-0.5 26,-0.2 -0.893 37.2-107.5-132.9 169.3 13.8 -0.2 32.7 18 17 A L E -c 43 0B 1 24,-2.3 26,-2.8 -2,-0.3 245,-0.2 -0.861 29.0-142.3 -98.4 123.6 14.6 -3.9 32.3 19 18 A G E -cd 44 263B 5 243,-2.0 245,-0.7 -2,-0.5 26,-0.1 -0.515 14.3-173.2 -79.9 154.2 15.5 -5.1 28.8 20 19 A T > + 0 0 0 24,-0.6 3,-1.5 -2,-0.2 2,-0.3 0.355 37.3 125.2-132.5 2.0 14.2 -8.6 27.8 21 20 A W T 3 S+ 0 0 64 1,-0.3 -2,-0.1 23,-0.1 29,-0.1 -0.553 89.9 7.5 -67.3 128.5 15.8 -9.3 24.4 22 21 A K T 3 S+ 0 0 48 -2,-0.3 -1,-0.3 1,-0.3 -2,-0.0 0.321 89.0 140.7 81.1 -1.3 17.7 -12.7 24.6 23 22 A S < - 0 0 4 -3,-1.5 -1,-0.3 1,-0.1 5,-0.1 -0.598 59.5-118.2 -70.7 117.5 16.3 -13.3 28.2 24 23 A P >> - 0 0 47 0, 0.0 4,-2.3 0, 0.0 3,-2.2 -0.228 13.1-123.7 -62.5 145.6 15.6 -17.1 28.0 25 24 A P H 3> S+ 0 0 72 0, 0.0 4,-0.6 0, 0.0 -2,-0.1 0.828 112.2 54.3 -59.4 -29.6 12.0 -18.0 28.5 26 25 A G H 34 S+ 0 0 79 1,-0.2 4,-0.1 2,-0.1 -3,-0.0 0.491 118.9 33.4 -80.2 -3.7 12.9 -20.3 31.4 27 26 A Q H <> S+ 0 0 100 -3,-2.2 4,-2.1 2,-0.1 -1,-0.2 0.574 99.4 76.0-119.8 -20.6 14.8 -17.4 33.2 28 27 A V H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.799 87.8 59.5 -76.1 -26.5 12.8 -14.3 32.3 29 28 A T H X S+ 0 0 27 -4,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.966 112.1 40.9 -63.8 -48.6 9.9 -14.8 34.7 30 29 A E H > S+ 0 0 109 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.907 112.7 55.9 -63.6 -37.0 12.3 -14.9 37.6 31 30 A A H X S+ 0 0 1 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.928 110.7 43.6 -60.6 -45.3 14.3 -12.0 36.2 32 31 A V H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.886 112.7 52.3 -69.2 -39.6 11.2 -9.8 36.0 33 32 A K H X S+ 0 0 53 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.939 112.8 45.1 -58.2 -48.7 10.0 -10.8 39.4 34 33 A V H X S+ 0 0 19 -4,-2.9 4,-2.0 2,-0.2 -2,-0.2 0.937 111.3 53.7 -60.2 -44.7 13.3 -9.9 40.9 35 34 A A H X>S+ 0 0 0 -4,-2.6 5,-2.6 -5,-0.3 4,-0.6 0.939 110.8 44.9 -56.6 -49.1 13.4 -6.7 39.0 36 35 A I H ><5S+ 0 0 0 -4,-2.6 3,-1.1 1,-0.2 -1,-0.2 0.928 111.5 54.2 -63.6 -40.6 10.0 -5.6 40.3 37 36 A D H 3<5S+ 0 0 89 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.841 110.8 45.8 -61.2 -32.8 11.0 -6.7 43.9 38 37 A V H 3<5S- 0 0 61 -4,-2.0 -1,-0.2 -3,-0.3 -2,-0.2 0.393 132.3 -83.1 -97.1 4.0 14.2 -4.5 43.8 39 38 A G T <<5S+ 0 0 20 -3,-1.1 -3,-0.2 -4,-0.6 -2,-0.1 0.281 75.9 141.3 126.1 -10.9 12.5 -1.5 42.3 40 39 A Y < + 0 0 0 -5,-2.6 -1,-0.3 -6,-0.2 -23,-0.1 -0.414 14.9 171.5 -64.5 140.2 12.1 -1.6 38.6 41 40 A R + 0 0 72 -25,-0.5 33,-2.5 1,-0.1 2,-0.4 0.233 59.4 67.7-126.9 3.6 8.8 -0.2 37.3 42 41 A H E - e 0 74B 0 -26,-0.3 -24,-2.3 31,-0.2 2,-0.4 -0.999 56.4-174.4-133.2 126.6 9.5 -0.3 33.5 43 42 A I E -ce 18 75B 0 31,-1.6 33,-2.4 -2,-0.4 2,-0.6 -0.996 14.9-147.3-123.5 129.7 9.9 -3.4 31.4 44 43 A D E +ce 19 76B 4 -26,-2.8 -24,-0.6 -2,-0.4 2,-0.2 -0.896 30.9 165.5-100.3 121.7 10.9 -3.3 27.7 45 44 A C - 0 0 0 31,-2.3 2,-0.3 -2,-0.6 3,-0.1 -0.727 19.1-169.9-126.7 170.1 9.4 -6.1 25.7 46 45 A A > - 0 0 0 -2,-0.2 3,-1.3 31,-0.2 5,-0.5 -0.897 30.6-130.0-162.6 145.8 8.7 -7.1 22.1 47 46 A H G > S+ 0 0 35 31,-1.0 3,-1.9 -2,-0.3 5,-0.2 0.896 109.3 59.8 -56.3 -41.2 6.7 -9.8 20.3 48 47 A V G 3 S+ 0 0 23 1,-0.3 -1,-0.3 30,-0.3 74,-0.1 0.720 90.0 70.3 -66.4 -17.3 9.8 -10.7 18.2 49 48 A Y G < S- 0 0 42 -3,-1.3 -1,-0.3 1,-0.1 -27,-0.2 0.663 94.7-143.9 -73.0 -15.4 11.7 -11.6 21.4 50 49 A Q S < S+ 0 0 150 -3,-1.9 -3,-0.1 -4,-0.3 -2,-0.1 0.563 77.1 88.9 67.6 18.3 9.4 -14.6 21.7 51 50 A N > + 0 0 2 -5,-0.5 4,-2.3 2,-0.1 5,-0.2 0.180 42.3 111.6-129.7 15.5 9.2 -14.4 25.6 52 51 A E H > S+ 0 0 3 -6,-0.2 4,-2.8 1,-0.2 5,-0.2 0.851 75.9 58.1 -64.2 -35.1 6.3 -12.0 26.2 53 52 A N H > S+ 0 0 78 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.956 110.3 43.4 -58.2 -44.4 4.2 -14.8 27.7 54 53 A E H > S+ 0 0 56 2,-0.2 4,-1.3 1,-0.2 -2,-0.2 0.862 112.4 51.7 -71.9 -37.2 6.8 -15.5 30.4 55 54 A V H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 3,-0.3 0.931 109.5 52.9 -56.9 -47.6 7.4 -11.8 31.0 56 55 A G H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 5,-0.3 0.854 100.2 59.5 -59.7 -38.1 3.6 -11.5 31.5 57 56 A V H X S+ 0 0 61 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.917 109.0 45.8 -56.3 -43.4 3.6 -14.4 34.1 58 57 A A H X S+ 0 0 0 -4,-1.3 4,-2.2 -3,-0.3 -2,-0.2 0.930 112.7 48.5 -65.9 -47.5 5.9 -12.3 36.2 59 58 A I H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 5,-0.2 0.948 113.5 47.7 -56.3 -49.7 4.0 -9.0 35.8 60 59 A Q H X S+ 0 0 84 -4,-2.9 4,-2.8 1,-0.2 -1,-0.2 0.889 110.3 51.6 -63.6 -39.0 0.7 -10.7 36.7 61 60 A E H X S+ 0 0 62 -4,-2.1 4,-2.7 -5,-0.3 -1,-0.2 0.915 110.9 47.8 -64.8 -41.1 2.1 -12.5 39.7 62 61 A K H <>S+ 0 0 14 -4,-2.2 5,-2.2 2,-0.2 6,-1.0 0.859 113.2 47.9 -70.7 -32.4 3.5 -9.2 41.1 63 62 A L H ><5S+ 0 0 33 -4,-2.3 3,-1.1 -5,-0.2 -2,-0.2 0.928 113.5 48.1 -67.9 -43.3 0.2 -7.5 40.5 64 63 A R H 3<5S+ 0 0 153 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.917 111.4 49.5 -64.6 -40.5 -1.7 -10.4 42.1 65 64 A E T 3<5S- 0 0 94 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.558 110.7-126.4 -68.9 -15.3 0.8 -10.3 45.1 66 65 A Q T < 5 + 0 0 173 -3,-1.1 -3,-0.2 -4,-0.4 3,-0.1 0.814 68.9 135.6 63.5 33.8 0.2 -6.5 45.4 67 66 A V S > - 0 0 47 -2,-0.3 3,-1.7 -3,-0.1 4,-0.5 -0.769 29.9-117.9 -96.9 153.3 -0.2 -1.5 41.3 70 69 A R G >4 S+ 0 0 40 -2,-0.3 3,-1.6 1,-0.3 -1,-0.1 0.865 115.1 58.8 -57.1 -40.6 -0.8 -1.6 37.5 71 70 A E G 34 S+ 0 0 92 1,-0.3 -1,-0.3 3,-0.1 0, 0.0 0.713 101.3 56.4 -63.5 -21.6 -0.7 2.2 37.5 72 71 A E G <4 S+ 0 0 112 -3,-1.7 2,-0.3 2,-0.0 -1,-0.3 0.555 94.9 82.1 -85.3 -12.1 2.9 2.1 38.9 73 72 A L << - 0 0 2 -3,-1.6 2,-0.5 -4,-0.5 -31,-0.2 -0.693 61.3-158.8 -95.0 152.8 4.2 -0.1 36.1 74 73 A F E -e 42 0B 7 -33,-2.5 -31,-1.6 -2,-0.3 2,-0.5 -0.928 15.7-173.0-130.9 98.3 5.3 1.2 32.7 75 74 A I E -e 43 0B 0 -2,-0.5 31,-1.6 -33,-0.2 32,-1.5 -0.875 0.7-169.2-106.2 127.5 5.2 -1.7 30.2 76 75 A V E +ef 44 107B 0 -33,-2.4 -31,-2.3 -2,-0.5 2,-0.3 -0.922 10.4 166.3-114.9 135.5 6.5 -1.2 26.7 77 76 A S E - f 0 108B 0 30,-2.0 32,-2.3 -2,-0.4 2,-0.4 -0.831 21.6-131.0-137.8-176.5 6.2 -3.4 23.6 78 77 A K E - f 0 109B 0 -2,-0.3 -31,-1.0 30,-0.2 2,-0.5 -0.997 14.3-121.7-144.8 139.4 6.8 -3.1 19.9 79 78 A L E - f 0 110B 0 30,-2.9 32,-1.9 -2,-0.4 33,-0.4 -0.695 38.3-128.8 -78.6 119.6 5.0 -3.9 16.7 80 79 A W > - 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