==== 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 15-MAR-10 3M64 . COMPND 2 MOLECULE: ALDOSE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.KOCH,A.HEINE,G.KLEBE . 316 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13477.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 198 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 10.8 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 . 41 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 86 27.2 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 3 0 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 99 0, 0.0 254,-0.0 0, 0.0 253,-0.0 0.000 360.0 360.0 360.0 165.0 17.6 12.6 40.1 2 1 A A - 0 0 76 1,-0.1 13,-0.1 2,-0.0 3,-0.0 -0.145 360.0-138.5 -58.8 150.6 13.9 12.1 39.4 3 2 A S S S+ 0 0 72 11,-0.1 12,-2.6 12,-0.1 13,-0.4 0.711 79.0 47.1 -85.9 -17.7 12.8 8.6 38.5 4 3 A R E -A 14 0A 115 10,-0.3 2,-0.4 11,-0.1 -2,-0.0 -0.899 64.1-146.0-130.6 152.7 10.3 9.5 35.7 5 4 A I E -A 13 0A 38 8,-2.4 8,-2.8 -2,-0.3 2,-0.5 -0.928 26.7-116.6-115.1 138.5 10.2 11.7 32.6 6 5 A L E -A 12 0A 113 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.630 29.4-151.1 -79.7 122.4 7.1 13.5 31.4 7 6 A L > - 0 0 4 4,-3.0 3,-2.2 -2,-0.5 198,-0.1 -0.545 28.2-108.2 -85.1 160.2 6.0 12.3 27.9 8 7 A N T 3 S+ 0 0 63 196,-0.3 171,-0.1 173,-0.3 -1,-0.1 0.444 117.2 64.0 -75.3 5.1 4.1 14.4 25.4 9 8 A N T 3 S- 0 0 62 2,-0.2 -1,-0.3 172,-0.1 3,-0.1 0.325 120.4-106.4-101.2 5.1 0.9 12.4 26.1 10 9 A G S < S+ 0 0 61 -3,-2.2 2,-0.2 1,-0.3 -2,-0.1 0.414 83.7 117.3 86.4 1.3 0.9 13.7 29.7 11 10 A A - 0 0 35 144,-0.1 -4,-3.0 95,-0.1 2,-0.4 -0.663 62.9-121.9 -99.9 157.1 2.1 10.4 31.3 12 11 A K E -A 6 0A 114 -2,-0.2 -6,-0.2 -6,-0.2 -8,-0.0 -0.823 20.7-158.6-103.6 134.4 5.3 9.8 33.2 13 12 A M E -A 5 0A 1 -8,-2.8 -8,-2.4 -2,-0.4 2,-0.1 -0.946 23.1-117.8-116.0 125.2 7.8 7.1 32.1 14 13 A P E -A 4 0A 14 0, 0.0 -10,-0.3 0, 0.0 -11,-0.1 -0.369 18.3-141.4 -61.7 133.3 10.3 5.6 34.4 15 14 A I S S+ 0 0 10 -12,-2.6 245,-2.9 244,-0.1 2,-0.5 0.681 86.2 57.3 -76.1 -13.3 13.8 6.4 33.1 16 15 A L B +b 260 0B 4 -13,-0.4 25,-0.5 243,-0.2 26,-0.4 -0.975 68.2 165.4-118.0 126.3 15.2 2.9 34.1 17 16 A G - 0 0 0 243,-2.4 2,-0.6 -2,-0.5 26,-0.2 -0.891 36.6-107.5-130.4 167.6 13.6 -0.2 32.6 18 17 A L E -c 43 0B 2 24,-2.3 26,-2.8 -2,-0.3 245,-0.2 -0.867 28.5-141.9 -97.3 121.4 14.4 -3.9 32.2 19 18 A G E -cd 44 263B 5 243,-2.0 245,-0.7 -2,-0.6 26,-0.1 -0.505 14.9-174.1 -75.4 153.0 15.2 -5.2 28.8 20 19 A T > + 0 0 0 24,-0.6 3,-1.4 -2,-0.2 2,-0.3 0.370 37.4 124.5-134.0 3.4 14.0 -8.6 27.7 21 20 A W T 3 S+ 0 0 62 1,-0.3 -2,-0.1 23,-0.1 29,-0.1 -0.534 89.3 7.2 -70.8 129.1 15.6 -9.4 24.4 22 21 A K T 3 S+ 0 0 49 -2,-0.3 -1,-0.3 1,-0.3 -2,-0.0 0.284 88.9 140.1 82.2 -4.2 17.4 -12.8 24.6 23 22 A S < - 0 0 3 -3,-1.4 -1,-0.3 1,-0.1 5,-0.1 -0.599 60.9-116.3 -68.9 115.5 16.1 -13.4 28.1 24 23 A P >> - 0 0 46 0, 0.0 3,-2.4 0, 0.0 4,-2.3 -0.215 14.1-123.5 -59.4 143.9 15.4 -17.2 28.0 25 24 A P H 3> S+ 0 0 71 0, 0.0 4,-0.6 0, 0.0 -2,-0.1 0.828 112.3 52.8 -58.1 -29.0 11.7 -18.1 28.4 26 25 A G H 34 S+ 0 0 81 1,-0.2 4,-0.1 2,-0.1 -3,-0.0 0.446 119.2 35.2 -86.4 0.8 12.6 -20.3 31.4 27 26 A Q H <> S+ 0 0 101 -3,-2.4 4,-2.0 2,-0.1 -1,-0.2 0.583 98.7 75.3-117.2 -24.0 14.5 -17.5 33.1 28 27 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.802 88.4 59.6 -73.0 -27.2 12.6 -14.3 32.2 29 28 A T H X S+ 0 0 27 -4,-0.6 4,-2.3 1,-0.2 -1,-0.2 0.965 111.8 41.3 -63.1 -47.0 9.6 -14.9 34.6 30 29 A E H > S+ 0 0 59 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.887 112.9 55.7 -63.6 -39.7 12.0 -14.9 37.5 31 30 A A H X S+ 0 0 2 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.942 110.7 43.1 -59.6 -47.4 14.0 -12.1 36.1 32 31 A V H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.892 112.8 52.7 -67.9 -39.6 10.9 -9.8 35.8 33 32 A K H X S+ 0 0 71 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.935 112.4 45.5 -58.9 -47.1 9.7 -10.8 39.3 34 33 A V H X S+ 0 0 38 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.934 110.9 53.9 -60.3 -43.9 13.1 -10.0 40.8 35 34 A A H <>S+ 0 0 0 -4,-2.7 5,-2.6 -5,-0.2 4,-0.5 0.934 110.3 45.4 -59.5 -47.1 13.2 -6.7 38.9 36 35 A I H ><5S+ 0 0 1 -4,-2.5 3,-1.3 1,-0.2 -1,-0.2 0.931 110.9 54.4 -64.8 -41.1 9.8 -5.6 40.2 37 36 A D H 3<5S+ 0 0 90 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.846 110.7 45.8 -60.6 -33.6 10.7 -6.6 43.8 38 37 A V T 3<5S- 0 0 61 -4,-2.0 -1,-0.3 -3,-0.2 -2,-0.2 0.358 132.4 -83.1 -97.8 8.4 13.9 -4.5 43.6 39 38 A G T < 5S+ 0 0 21 -3,-1.3 -3,-0.2 -4,-0.5 2,-0.1 0.286 76.1 141.0 121.2 -11.7 12.1 -1.4 42.2 40 39 A Y < + 0 0 1 -5,-2.6 -1,-0.3 -6,-0.2 -23,-0.1 -0.425 13.7 169.1 -64.0 137.7 11.8 -1.7 38.4 41 40 A R + 0 0 71 -25,-0.5 33,-3.0 1,-0.1 2,-0.4 0.347 59.1 69.7-125.9 1.6 8.5 -0.3 37.2 42 41 A H E - e 0 74B 0 -26,-0.4 -24,-2.3 31,-0.2 2,-0.4 -0.989 56.8-175.0-124.4 124.8 9.3 -0.3 33.4 43 42 A I E -ce 18 75B 0 31,-1.5 33,-2.3 -2,-0.4 2,-0.6 -0.995 15.3-147.1-122.0 127.0 9.7 -3.4 31.3 44 43 A D E +ce 19 76B 4 -26,-2.8 -24,-0.6 -2,-0.4 2,-0.2 -0.874 30.9 166.5 -97.1 120.7 10.7 -3.3 27.7 45 44 A C - 0 0 0 31,-2.4 2,-0.3 -2,-0.6 3,-0.1 -0.724 18.8-171.2-124.5 169.5 9.1 -6.1 25.6 46 45 A A > - 0 0 0 -2,-0.2 3,-1.2 31,-0.2 5,-0.5 -0.897 31.0-130.5-161.3 145.0 8.5 -7.1 22.0 47 46 A H G > S+ 0 0 36 31,-1.0 3,-1.9 -2,-0.3 5,-0.2 0.902 109.2 59.5 -54.7 -42.5 6.5 -9.8 20.2 48 47 A V G 3 S+ 0 0 24 1,-0.3 -1,-0.3 30,-0.3 74,-0.1 0.745 90.2 69.6 -63.3 -22.4 9.6 -10.7 18.1 49 48 A Y G < S- 0 0 43 -3,-1.2 -1,-0.3 1,-0.1 -27,-0.2 0.687 95.8-142.4 -73.0 -15.3 11.5 -11.6 21.3 50 49 A Q S < S+ 0 0 146 -3,-1.9 -3,-0.1 -4,-0.4 -2,-0.1 0.630 77.6 87.6 70.6 19.4 9.2 -14.7 21.7 51 50 A N > + 0 0 2 -5,-0.5 4,-2.2 2,-0.1 5,-0.2 0.174 42.0 112.5-134.2 18.3 9.0 -14.4 25.5 52 51 A E H > S+ 0 0 3 -6,-0.2 4,-2.5 -5,-0.2 5,-0.1 0.866 76.3 59.1 -65.0 -32.1 6.1 -12.1 26.1 53 52 A N H > S+ 0 0 78 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.947 109.7 43.0 -57.6 -46.2 4.0 -14.9 27.6 54 53 A E H > S+ 0 0 55 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.857 111.9 52.5 -71.8 -35.9 6.6 -15.5 30.3 55 54 A V H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 3,-0.2 0.936 108.7 53.5 -58.1 -46.8 7.1 -11.8 30.9 56 55 A G H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.869 100.1 59.5 -57.5 -38.8 3.4 -11.6 31.4 57 56 A V H X S+ 0 0 64 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.904 108.4 46.0 -58.5 -43.4 3.4 -14.4 34.0 58 57 A A H X S+ 0 0 0 -4,-1.4 4,-2.0 -3,-0.2 -2,-0.2 0.920 112.6 48.6 -65.2 -44.8 5.7 -12.3 36.1 59 58 A I H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.942 113.2 47.7 -61.4 -46.4 3.7 -9.1 35.8 60 59 A Q H X S+ 0 0 82 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.859 109.9 52.6 -63.1 -41.8 0.4 -10.8 36.6 61 60 A E H X S+ 0 0 50 -4,-2.2 4,-2.6 -5,-0.2 -1,-0.2 0.892 110.8 46.8 -64.4 -37.6 1.9 -12.6 39.6 62 61 A K H <>S+ 0 0 14 -4,-2.0 5,-2.3 2,-0.2 6,-1.0 0.863 113.2 49.1 -75.5 -29.4 3.2 -9.3 41.1 63 62 A L H ><5S+ 0 0 32 -4,-2.2 3,-0.8 -5,-0.2 -2,-0.2 0.914 113.6 46.7 -67.3 -44.6 -0.1 -7.6 40.4 64 63 A R H 3<5S+ 0 0 148 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.907 111.7 50.4 -63.7 -41.3 -1.9 -10.5 42.0 65 64 A E T 3<5S- 0 0 90 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.557 110.5-126.8 -67.9 -12.6 0.5 -10.4 45.0 66 65 A Q T < 5 + 0 0 172 -3,-0.8 -3,-0.2 -4,-0.4 3,-0.1 0.806 68.7 135.5 57.3 37.9 -0.2 -6.6 45.2 67 66 A V S > - 0 0 38 -2,-0.3 3,-1.5 -3,-0.1 4,-0.6 -0.719 29.8-118.3 -96.5 149.6 -0.5 -1.6 41.2 70 69 A R G >4 S+ 0 0 25 -2,-0.3 3,-1.6 1,-0.3 -1,-0.1 0.906 114.7 59.2 -57.7 -37.2 -1.1 -1.6 37.4 71 70 A E G 34 S+ 0 0 144 1,-0.3 -1,-0.3 3,-0.1 0, 0.0 0.742 100.9 56.6 -64.5 -23.9 -1.0 2.2 37.3 72 71 A E G <4 S+ 0 0 104 -3,-1.5 -1,-0.3 2,-0.0 2,-0.3 0.555 94.6 81.9 -84.7 -11.8 2.5 2.1 38.8 73 72 A L << - 0 0 3 -3,-1.6 2,-0.5 -4,-0.6 -31,-0.2 -0.695 61.5-157.1 -95.6 153.1 3.9 -0.1 35.9 74 73 A F E -e 42 0B 7 -33,-3.0 -31,-1.5 -2,-0.3 2,-0.5 -0.927 16.3-173.1-128.3 98.7 5.0 1.1 32.6 75 74 A I E -e 43 0B 0 -2,-0.5 31,-1.6 -33,-0.2 32,-1.5 -0.866 0.3-170.2-106.0 128.9 4.9 -1.7 30.1 76 75 A V E +ef 44 107B 0 -33,-2.3 -31,-2.4 -2,-0.5 2,-0.3 -0.927 9.9 166.4-115.7 137.3 6.3 -1.2 26.6 77 76 A S E - f 0 108B 0 30,-1.9 32,-2.1 -2,-0.4 2,-0.3 -0.811 21.8-130.3-143.0 179.0 6.0 -3.5 23.6 78 77 A K E - f 0 109B 0 -2,-0.3 -31,-1.0 30,-0.2 2,-0.5 -0.996 14.3-121.3-141.9 138.9 6.6 -3.2 19.8 79 78 A L E - f 0 110B 0 30,-2.9 32,-1.8 -2,-0.3 33,-0.4 -0.704 38.4-128.9 -78.8 118.6 4.8 -3.9 16.5 80 79 A W > - 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