==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 01-APR-07 2PDJ . COMPND 2 MOLECULE: ALDOSE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.STEUBER,A.HEINE,G.KLEBE . 315 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13453.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 207 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 11.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 3.5 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 . 17 5.4 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 27.3 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 2 1 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 3 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 . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 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 A 0 0 121 0, 0.0 13,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 117.1 -6.8 12.1 -40.5 2 2 A S + 0 0 72 11,-0.1 12,-3.0 12,-0.1 13,-0.4 0.671 360.0 42.7 -81.8 -23.0 -9.2 9.7 -38.9 3 3 A R E -A 13 0A 114 10,-0.3 2,-0.4 11,-0.1 8,-0.0 -0.880 66.7-143.0-129.8 155.6 -6.7 8.1 -36.5 4 4 A I E -A 12 0A 37 8,-2.7 8,-3.1 -2,-0.3 2,-0.4 -0.956 27.3-114.9-118.0 136.7 -4.0 9.3 -34.1 5 5 A L E -A 11 0A 108 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.602 29.8-154.8 -75.6 125.4 -0.7 7.4 -33.5 6 6 A L > - 0 0 6 4,-3.1 3,-1.5 -2,-0.4 198,-0.1 -0.425 30.7-104.9 -93.4 166.5 -0.3 6.1 -30.0 7 7 A N T 3 S+ 0 0 76 1,-0.3 171,-0.1 196,-0.2 -2,-0.1 0.553 117.1 62.3 -76.8 0.7 3.0 5.4 -28.3 8 8 A N T 3 S- 0 0 63 2,-0.2 -1,-0.3 169,-0.0 3,-0.1 0.295 121.0-104.2-102.6 3.0 2.5 1.6 -28.7 9 9 A G S < S+ 0 0 54 -3,-1.5 2,-0.2 1,-0.3 -2,-0.1 0.359 83.6 124.0 88.0 -4.4 2.5 2.0 -32.4 10 10 A A - 0 0 16 144,-0.1 -4,-3.1 95,-0.1 2,-0.5 -0.476 58.7-125.9 -86.2 157.0 -1.2 1.5 -32.7 11 11 A K E -A 5 0A 87 -6,-0.2 -6,-0.2 -2,-0.2 -1,-0.0 -0.879 19.7-156.8-107.5 125.5 -3.6 4.0 -34.4 12 12 A M E -A 4 0A 1 -8,-3.1 -8,-2.7 -2,-0.5 2,-0.1 -0.909 21.2-117.5-108.6 125.2 -6.6 5.3 -32.4 13 13 A P E -A 3 0A 11 0, 0.0 -10,-0.3 0, 0.0 -11,-0.1 -0.389 17.2-143.0 -62.4 134.8 -9.8 6.7 -34.1 14 14 A I S S+ 0 0 20 -12,-3.0 245,-3.2 244,-0.1 2,-0.5 0.641 86.0 54.0 -80.0 -13.9 -10.2 10.3 -33.2 15 15 A L B +b 259 0B 4 -13,-0.4 26,-0.6 243,-0.2 25,-0.5 -0.975 69.8 166.9-120.1 120.9 -14.0 10.1 -33.0 16 16 A G E -c 41 0B 0 243,-2.9 2,-0.6 -2,-0.5 26,-0.2 -0.794 36.4-104.6-124.6 173.8 -15.6 7.4 -30.8 17 17 A L E -c 42 0B 2 24,-2.4 26,-2.9 -2,-0.3 245,-0.2 -0.905 28.1-143.1-100.0 122.7 -19.0 6.6 -29.4 18 18 A G E -cd 43 262B 5 243,-2.1 245,-0.6 -2,-0.6 26,-0.1 -0.516 15.3-175.4 -76.3 150.6 -19.6 7.3 -25.7 19 19 A T > + 0 0 0 24,-0.7 3,-1.9 -2,-0.2 2,-0.3 0.330 36.9 125.2-133.1 5.8 -21.7 4.8 -23.8 20 20 A W T 3 S+ 0 0 55 1,-0.3 28,-0.1 23,-0.2 -2,-0.1 -0.591 87.3 10.0 -68.3 129.6 -22.2 6.3 -20.3 21 21 A K T 3 S+ 0 0 49 -2,-0.3 -1,-0.3 1,-0.3 243,-0.1 0.515 88.7 137.0 77.3 12.9 -25.9 6.5 -19.6 22 22 A S < - 0 0 3 -3,-1.9 -1,-0.3 241,-0.1 5,-0.2 -0.812 58.9-125.7 -87.4 109.8 -26.8 4.4 -22.6 23 23 A P >> - 0 0 47 0, 0.0 4,-2.3 0, 0.0 3,-2.2 -0.165 7.0-124.5 -58.7 145.4 -29.4 2.2 -21.1 24 24 A P H 3> S+ 0 0 65 0, 0.0 4,-0.6 0, 0.0 26,-0.0 0.890 113.6 60.6 -54.7 -34.5 -28.9 -1.6 -21.5 25 25 A G H 34 S+ 0 0 70 1,-0.2 4,-0.1 2,-0.1 -3,-0.0 0.630 121.9 21.2 -65.1 -13.4 -32.4 -1.6 -23.1 26 26 A Q H <> S+ 0 0 104 -3,-2.2 4,-1.2 2,-0.1 -1,-0.2 0.539 100.4 81.5-131.4 -7.3 -31.1 0.7 -25.9 27 27 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 -5,-0.2 5,-0.3 0.769 84.6 62.7 -79.7 -23.6 -27.3 0.6 -26.2 28 28 A T H X S+ 0 0 29 -4,-0.6 4,-2.4 -5,-0.3 -1,-0.2 0.976 107.8 44.4 -59.6 -50.2 -27.1 -2.5 -28.3 29 29 A E H > S+ 0 0 85 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.880 111.9 56.2 -56.7 -41.2 -29.0 -0.7 -31.1 30 30 A A H X S+ 0 0 1 -4,-1.2 4,-2.7 1,-0.2 -2,-0.2 0.935 110.3 41.5 -60.7 -47.9 -26.8 2.3 -30.5 31 31 A V H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 -1,-0.2 0.897 112.3 55.3 -68.9 -37.9 -23.6 0.5 -31.0 32 32 A K H X S+ 0 0 36 -4,-2.4 4,-2.5 -5,-0.3 -2,-0.2 0.958 112.4 43.0 -61.1 -47.2 -24.9 -1.4 -34.0 33 33 A V H X S+ 0 0 24 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.922 112.3 53.4 -65.1 -44.6 -25.9 1.8 -35.7 34 34 A A H X>S+ 0 0 0 -4,-2.7 5,-2.5 -5,-0.2 4,-1.0 0.924 109.7 47.3 -55.2 -44.5 -22.7 3.5 -34.8 35 35 A I H ><5S+ 0 0 0 -4,-2.7 3,-1.1 1,-0.2 -1,-0.2 0.953 109.3 56.3 -62.3 -46.7 -20.7 0.7 -36.3 36 36 A D H 3<5S+ 0 0 86 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.847 110.2 43.9 -51.2 -41.7 -22.9 0.9 -39.4 37 37 A V H 3<5S- 0 0 59 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.532 130.7 -84.9 -94.1 1.4 -22.1 4.6 -39.9 38 38 A G T <<5S+ 0 0 23 -3,-1.1 -3,-0.2 -4,-1.0 2,-0.1 0.356 73.9 143.3 127.9 -4.0 -18.4 4.3 -39.3 39 39 A Y < + 0 0 0 -5,-2.5 -1,-0.3 -6,-0.2 -23,-0.1 -0.413 11.5 166.9 -63.9 135.1 -17.6 4.5 -35.7 40 40 A R + 0 0 68 -25,-0.5 33,-3.3 -2,-0.1 2,-0.5 0.519 57.6 71.3-119.2 -12.0 -14.7 2.2 -34.9 41 41 A H E -ce 16 73B 0 -26,-0.6 -24,-2.4 31,-0.2 2,-0.4 -0.909 58.6-175.8-111.1 126.5 -13.9 3.4 -31.4 42 42 A I E -ce 17 74B 0 31,-1.9 33,-2.6 -2,-0.5 2,-0.6 -0.991 15.5-147.5-123.7 132.4 -16.2 2.7 -28.6 43 43 A D E +ce 18 75B 4 -26,-2.9 -24,-0.7 -2,-0.4 2,-0.2 -0.924 29.7 168.0-103.3 117.0 -15.6 4.1 -25.2 44 44 A C - 0 0 0 31,-2.7 2,-0.3 -2,-0.6 3,-0.1 -0.655 18.4-168.4-117.2 169.5 -16.8 1.7 -22.5 45 45 A A > - 0 0 0 -2,-0.2 3,-1.0 31,-0.2 4,-0.5 -0.927 29.5-131.7-160.8 142.1 -16.6 1.3 -18.8 46 46 A H G > S+ 0 0 17 31,-1.0 3,-2.1 -2,-0.3 5,-0.2 0.934 110.5 59.7 -54.7 -40.7 -17.5 -1.5 -16.4 47 47 A V G 3 S+ 0 0 30 30,-0.3 -1,-0.3 1,-0.3 74,-0.1 0.804 90.0 68.9 -63.6 -21.3 -19.1 1.1 -14.2 48 48 A Y G < S- 0 0 37 -3,-1.0 -1,-0.3 1,-0.1 -27,-0.2 0.748 93.6-147.3 -75.0 -15.0 -21.5 2.0 -17.1 49 49 A Q S < S+ 0 0 104 -3,-2.1 -3,-0.1 -4,-0.5 -2,-0.1 0.787 75.1 90.4 60.8 39.4 -23.0 -1.5 -16.5 50 50 A N > + 0 0 0 -5,-0.5 4,-1.7 -27,-0.1 5,-0.2 0.111 42.3 113.5-143.1 13.5 -23.9 -2.0 -20.1 51 51 A E H > S+ 0 0 4 1,-0.2 4,-2.8 -5,-0.2 5,-0.1 0.824 77.6 56.4 -68.0 -32.0 -20.7 -3.7 -21.4 52 52 A N H > S+ 0 0 65 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.940 108.9 45.6 -54.6 -49.8 -22.6 -6.9 -22.1 53 53 A E H > S+ 0 0 47 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.804 112.7 50.7 -70.5 -31.8 -25.0 -5.1 -24.3 54 54 A V H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.913 110.7 49.1 -69.2 -41.7 -22.1 -3.3 -26.0 55 55 A G H X S+ 0 0 0 -4,-2.8 4,-2.9 2,-0.2 5,-0.3 0.885 106.2 58.5 -63.4 -37.2 -20.5 -6.7 -26.5 56 56 A V H X S+ 0 0 56 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.953 109.0 43.2 -54.4 -55.0 -23.9 -8.0 -27.9 57 57 A A H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.886 114.9 50.4 -60.0 -40.1 -23.8 -5.4 -30.6 58 58 A I H X S+ 0 0 1 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.937 110.0 47.3 -67.0 -44.2 -20.2 -5.9 -31.4 59 59 A Q H X S+ 0 0 76 -4,-2.9 4,-3.3 2,-0.2 -1,-0.2 0.932 112.2 52.5 -63.5 -39.3 -20.4 -9.7 -31.7 60 60 A E H X S+ 0 0 66 -4,-2.2 4,-3.8 -5,-0.3 5,-0.2 0.935 109.1 46.6 -58.8 -53.4 -23.4 -9.3 -34.0 61 61 A K H X>S+ 0 0 13 -4,-2.5 5,-2.5 2,-0.2 6,-1.0 0.840 113.3 50.5 -64.9 -28.3 -21.7 -6.9 -36.3 62 62 A L H ><5S+ 0 0 53 -4,-2.2 3,-0.7 -5,-0.2 -2,-0.2 0.938 113.7 45.9 -64.1 -46.6 -18.7 -9.3 -36.3 63 63 A R H 3<5S+ 0 0 175 -4,-3.3 -2,-0.2 1,-0.2 -3,-0.2 0.900 110.0 52.8 -58.4 -47.3 -21.2 -12.1 -37.1 64 64 A E H 3<5S- 0 0 97 -4,-3.8 -1,-0.2 -5,-0.1 -2,-0.2 0.657 112.0-123.8 -66.3 -14.9 -22.8 -9.9 -39.7 65 65 A Q T <<5S+ 0 0 179 -3,-0.7 -3,-0.2 -4,-0.6 -2,-0.1 0.782 73.9 127.9 73.6 31.9 -19.3 -9.4 -41.3 66 66 A V S > - 0 0 105 -2,-0.3 3,-1.8 -3,-0.1 4,-0.6 -0.876 30.5-111.5-113.8 156.0 -13.5 -7.2 -38.1 69 69 A R G >4 S+ 0 0 32 -2,-0.4 3,-1.3 1,-0.3 -1,-0.1 0.826 114.0 59.1 -48.4 -44.2 -12.1 -7.1 -34.6 70 70 A E G 34 S+ 0 0 125 1,-0.3 -1,-0.3 3,-0.1 -3,-0.0 0.695 101.8 56.5 -63.2 -21.5 -8.8 -5.5 -35.7 71 71 A E G <4 S+ 0 0 76 -3,-1.8 2,-0.3 2,-0.0 -1,-0.3 0.598 93.9 83.9 -84.7 -15.9 -10.6 -2.5 -37.1 72 72 A L << - 0 0 3 -3,-1.3 2,-0.5 -4,-0.6 -31,-0.2 -0.667 62.6-157.0 -90.6 148.2 -12.3 -1.8 -33.8 73 73 A F E -e 41 0B 7 -33,-3.3 -31,-1.9 -2,-0.3 2,-0.6 -0.935 17.7-171.5-119.9 102.4 -10.7 0.2 -31.1 74 74 A I E -e 42 0B 0 -2,-0.5 32,-1.6 -33,-0.2 31,-1.6 -0.877 1.7-169.9-108.2 124.8 -12.4 -0.8 -27.9 75 75 A V E +ef 43 106B 0 -33,-2.6 -31,-2.7 -2,-0.6 2,-0.3 -0.907 10.1 168.2-106.1 130.5 -11.7 1.2 -24.7 76 76 A S E - f 0 107B 0 30,-2.0 32,-2.2 -2,-0.4 2,-0.4 -0.828 21.7-136.7-130.1 176.6 -12.7 0.3 -21.3 77 77 A K E - f 0 108B 0 -2,-0.3 -31,-1.0 30,-0.2 2,-0.6 -0.995 18.5-116.7-134.9 140.8 -11.6 1.7 -17.9 78 78 A L E - 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