==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 27-JUL-06 2DUX . 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) . 13796.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 199 63.2 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 . 12 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 12.7 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 . 8 2.5 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 1 A A 0 0 129 0, 0.0 13,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.6 13.4 12.1 39.3 2 2 A S + 0 0 70 11,-0.1 12,-2.7 12,-0.1 13,-0.4 0.572 360.0 49.8 -81.9 -4.4 13.0 8.4 38.6 3 3 A R E S-A 13 0A 112 10,-0.3 2,-0.4 11,-0.1 8,-0.0 -0.944 71.9-141.9-131.1 150.3 10.4 8.9 35.8 4 4 A I E -A 12 0A 37 8,-2.8 8,-2.7 -2,-0.3 2,-0.4 -0.915 23.9-116.3-115.1 141.1 10.3 11.2 32.8 5 5 A L E -A 11 0A 111 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.621 29.6-153.1 -78.5 125.9 7.2 13.0 31.5 6 6 A L > - 0 0 4 4,-2.8 3,-1.9 -2,-0.4 198,-0.1 -0.557 29.0-107.3 -93.1 164.3 6.0 12.0 28.1 7 7 A N T 3 S+ 0 0 65 196,-0.4 171,-0.2 1,-0.3 -2,-0.1 0.326 115.7 64.6 -76.4 4.2 4.1 14.0 25.6 8 8 A N T 3 S- 0 0 64 2,-0.3 -1,-0.3 169,-0.1 3,-0.1 0.243 120.0-105.5-101.2 8.0 0.9 12.0 26.3 9 9 A G S < S+ 0 0 61 -3,-1.9 2,-0.2 1,-0.3 -2,-0.1 0.366 84.6 116.0 85.9 -0.4 0.9 13.3 29.9 10 10 A A - 0 0 35 144,-0.1 -4,-2.8 95,-0.1 2,-0.4 -0.674 62.3-121.8-101.9 156.2 2.0 10.0 31.5 11 11 A K E -A 5 0A 106 -2,-0.2 -6,-0.2 -6,-0.2 -8,-0.0 -0.816 20.0-157.3-101.9 141.4 5.3 9.4 33.4 12 12 A M E -A 4 0A 0 -8,-2.7 -8,-2.8 -2,-0.4 29,-0.1 -0.972 22.3-117.5-119.2 124.7 7.8 6.7 32.3 13 13 A P E -A 3 0A 12 0, 0.0 -10,-0.3 0, 0.0 -11,-0.1 -0.277 19.1-142.8 -59.1 130.6 10.4 5.1 34.6 14 14 A I S S+ 0 0 19 -12,-2.7 245,-3.1 244,-0.1 2,-0.5 0.704 85.9 58.2 -74.9 -13.1 13.8 5.9 33.3 15 15 A L B +b 259 0B 3 -13,-0.4 25,-0.5 243,-0.2 26,-0.3 -0.960 67.8 166.1-111.3 128.5 15.2 2.4 34.2 16 16 A G - 0 0 0 243,-2.5 2,-0.5 -2,-0.5 26,-0.3 -0.906 36.6-110.3-130.6 166.7 13.5 -0.6 32.7 17 17 A L E -c 42 0B 2 24,-2.0 26,-2.7 -2,-0.3 245,-0.2 -0.862 29.4-142.6 -93.2 123.7 14.4 -4.3 32.3 18 18 A G E -cd 43 262B 5 243,-2.2 245,-0.7 -2,-0.5 26,-0.1 -0.555 14.5-172.6 -84.1 156.1 15.2 -5.6 28.8 19 19 A T > + 0 0 0 24,-0.6 3,-1.9 -2,-0.2 2,-0.3 0.396 37.2 126.6-131.6 2.0 14.0 -9.0 27.7 20 20 A W T 3 S+ 0 0 66 1,-0.3 -2,-0.1 23,-0.1 28,-0.1 -0.506 89.3 6.3 -67.7 125.4 15.5 -9.7 24.3 21 21 A K T 3 S+ 0 0 49 -2,-0.3 -1,-0.3 1,-0.3 -2,-0.0 0.443 89.3 141.1 83.7 3.9 17.4 -13.0 24.5 22 22 A S < - 0 0 5 -3,-1.9 -1,-0.3 1,-0.1 5,-0.1 -0.694 60.8-114.1 -76.7 121.7 16.1 -13.8 28.0 23 23 A P >> - 0 0 47 0, 0.0 3,-2.2 0, 0.0 4,-2.2 -0.164 15.5-125.1 -59.0 145.2 15.4 -17.5 27.9 24 24 A P H 3> S+ 0 0 67 0, 0.0 4,-0.6 0, 0.0 -2,-0.0 0.858 110.7 54.4 -60.3 -32.7 11.7 -18.4 28.2 25 25 A G H 34 S+ 0 0 78 1,-0.2 4,-0.1 2,-0.1 25,-0.0 0.476 117.6 33.2 -77.5 -5.0 12.5 -20.6 31.1 26 26 A Q H <> S+ 0 0 104 -3,-2.2 4,-2.0 2,-0.1 -1,-0.2 0.522 98.6 76.7-121.9 -18.9 14.4 -18.0 33.1 27 27 A V H X S+ 0 0 1 -4,-2.2 4,-2.9 2,-0.2 5,-0.3 0.812 87.7 60.5 -73.6 -28.2 12.6 -14.7 32.3 28 28 A T H X S+ 0 0 27 -4,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.984 111.8 39.3 -57.1 -56.3 9.6 -15.3 34.6 29 29 A E H > S+ 0 0 110 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.911 114.0 58.3 -59.6 -34.8 11.9 -15.5 37.6 30 30 A A H X S+ 0 0 2 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.913 108.9 42.0 -59.3 -48.9 13.9 -12.6 36.1 31 31 A V H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 5,-0.2 0.839 112.0 56.0 -70.1 -33.7 10.9 -10.3 35.9 32 32 A K H X S+ 0 0 56 -4,-2.3 4,-2.5 -5,-0.3 -2,-0.2 0.949 110.0 44.5 -60.1 -51.0 9.8 -11.4 39.4 33 33 A V H X S+ 0 0 21 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.901 111.6 54.8 -58.4 -41.8 13.2 -10.5 40.9 34 34 A A H X>S+ 0 0 0 -4,-2.1 5,-2.5 -5,-0.2 4,-0.7 0.956 110.3 43.8 -65.1 -46.6 13.2 -7.2 39.0 35 35 A I H ><5S+ 0 0 1 -4,-2.5 3,-1.2 1,-0.2 -1,-0.2 0.937 111.1 56.7 -63.5 -42.2 9.8 -6.1 40.4 36 36 A D H 3<5S+ 0 0 89 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.869 110.7 42.8 -54.9 -36.5 10.8 -7.2 43.8 37 37 A V H 3<5S- 0 0 61 -4,-2.0 -1,-0.2 -3,-0.3 -2,-0.2 0.413 132.5 -80.4-101.2 5.8 13.9 -5.0 43.8 38 38 A G T <<5S+ 0 0 20 -3,-1.2 -3,-0.2 -4,-0.7 -2,-0.1 0.188 76.9 140.1 130.8 -10.9 12.2 -1.9 42.3 39 39 A Y < + 0 0 0 -5,-2.5 -1,-0.3 -6,-0.2 -23,-0.1 -0.377 14.8 170.2 -65.4 139.1 11.9 -2.2 38.5 40 40 A R + 0 0 71 -25,-0.5 33,-2.9 1,-0.2 2,-0.4 0.314 58.0 68.2-126.7 4.7 8.6 -0.8 37.3 41 41 A H E - e 0 73B 0 -26,-0.3 -24,-2.0 31,-0.2 2,-0.4 -0.999 56.7-172.8-129.5 128.4 9.2 -0.8 33.6 42 42 A I E -ce 17 74B 0 31,-1.4 33,-2.5 -2,-0.4 2,-0.6 -0.988 14.4-147.0-121.1 127.3 9.6 -3.9 31.4 43 43 A D E +ce 18 75B 4 -26,-2.7 -24,-0.6 -2,-0.4 2,-0.2 -0.906 31.1 167.5 -96.8 120.0 10.6 -3.7 27.7 44 44 A C - 0 0 0 31,-2.6 2,-0.3 -2,-0.6 3,-0.1 -0.728 19.1-171.6-124.0 166.9 9.0 -6.5 25.7 45 45 A A > > - 0 0 0 -2,-0.2 3,-1.7 31,-0.2 5,-0.5 -0.903 31.4-130.9-161.4 143.8 8.4 -7.5 22.1 46 46 A H G > 5S+ 0 0 39 31,-1.0 3,-1.5 -2,-0.3 5,-0.2 0.840 109.9 60.3 -56.2 -36.9 6.4 -10.2 20.3 47 47 A V G 3 5S+ 0 0 22 1,-0.3 -1,-0.3 30,-0.2 74,-0.1 0.671 89.2 70.7 -70.2 -13.0 9.5 -11.0 18.3 48 48 A Y G < 5S- 0 0 38 -3,-1.7 -1,-0.3 1,-0.1 -27,-0.2 0.622 94.0-143.2 -79.8 -10.3 11.4 -11.9 21.5 49 49 A Q T < 5S+ 0 0 145 -3,-1.5 -3,-0.1 -4,-0.3 -2,-0.1 0.760 78.1 88.4 58.6 30.8 9.2 -15.0 21.7 50 50 A N >< + 0 0 2 -5,-0.5 4,-2.3 2,-0.1 5,-0.2 0.209 42.9 111.0-139.5 14.0 9.0 -14.8 25.5 51 51 A E H > S+ 0 0 3 1,-0.2 4,-2.5 -6,-0.2 5,-0.1 0.850 76.2 58.1 -67.8 -33.1 6.0 -12.5 26.2 52 52 A N H > S+ 0 0 77 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.959 111.1 42.0 -55.6 -50.5 3.9 -15.3 27.6 53 53 A E H > S+ 0 0 55 2,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.869 112.9 52.7 -68.0 -40.0 6.6 -16.0 30.3 54 54 A V H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 3,-0.2 0.931 109.0 52.7 -57.2 -43.4 7.1 -12.3 31.0 55 55 A G H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.831 99.8 60.5 -64.1 -35.6 3.4 -12.0 31.5 56 56 A V H X S+ 0 0 64 -4,-1.6 4,-2.0 1,-0.2 -1,-0.2 0.926 107.1 46.9 -56.7 -42.4 3.3 -14.8 34.0 57 57 A A H X S+ 0 0 0 -4,-1.4 4,-2.0 -3,-0.2 -2,-0.2 0.897 112.2 49.0 -67.1 -39.4 5.7 -12.8 36.2 58 58 A I H X S+ 0 0 0 -4,-1.6 4,-2.1 1,-0.2 5,-0.2 0.940 112.1 48.0 -66.8 -46.4 3.7 -9.6 35.9 59 59 A Q H X S+ 0 0 74 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.848 111.1 50.4 -64.5 -37.5 0.4 -11.2 36.6 60 60 A E H X S+ 0 0 43 -4,-2.0 4,-2.8 -5,-0.2 -1,-0.2 0.880 110.2 49.7 -70.6 -37.3 1.8 -13.1 39.7 61 61 A K H <>S+ 0 0 15 -4,-2.0 5,-2.2 2,-0.2 6,-1.1 0.841 113.4 46.9 -72.2 -28.8 3.3 -9.9 41.1 62 62 A L H ><5S+ 0 0 34 -4,-2.1 3,-1.3 3,-0.2 -2,-0.2 0.898 112.7 48.7 -71.2 -43.7 -0.1 -8.1 40.6 63 63 A R H 3<5S+ 0 0 156 -4,-2.6 -2,-0.2 1,-0.3 -3,-0.2 0.946 111.3 50.3 -59.6 -44.9 -2.0 -11.0 42.1 64 64 A E T 3<5S- 0 0 80 -4,-2.8 -1,-0.3 -5,-0.1 -2,-0.2 0.471 111.7-123.8 -69.0 -5.5 0.4 -11.0 45.1 65 65 A Q T < 5S+ 0 0 172 -3,-1.3 -3,-0.2 2,-0.2 3,-0.1 0.811 70.7 133.6 60.9 32.7 -0.1 -7.2 45.5 66 66 A V S > - 0 0 121 -2,-0.3 3,-1.7 -3,-0.1 4,-0.6 -0.736 30.4-117.6 -94.2 150.3 -0.5 -2.1 41.3 69 69 A R G >4 S+ 0 0 33 -2,-0.3 3,-1.2 1,-0.3 -1,-0.1 0.865 114.7 59.4 -56.1 -32.8 -1.0 -2.1 37.5 70 70 A E G 34 S+ 0 0 129 1,-0.3 -1,-0.3 3,-0.1 -3,-0.0 0.735 100.4 56.6 -67.4 -23.8 -0.9 1.8 37.5 71 71 A E G <4 S+ 0 0 92 -3,-1.7 2,-0.3 2,-0.0 -1,-0.3 0.553 95.0 83.6 -83.3 -13.6 2.6 1.6 38.9 72 72 A L << - 0 0 3 -3,-1.2 2,-0.4 -4,-0.6 -31,-0.2 -0.671 59.9-159.8 -94.2 148.4 3.9 -0.6 36.1 73 73 A F E -e 41 0B 7 -33,-2.9 -31,-1.4 -2,-0.3 2,-0.5 -0.913 16.5-174.1-128.7 99.0 5.1 0.7 32.7 74 74 A I E -e 42 0B 0 -2,-0.4 31,-1.8 -33,-0.2 32,-1.5 -0.869 1.4-168.9-106.9 124.0 4.9 -2.2 30.2 75 75 A V E +ef 43 106B 0 -33,-2.5 -31,-2.6 -2,-0.5 2,-0.3 -0.934 10.8 165.5-115.1 135.7 6.3 -1.7 26.7 76 76 A S E - f 0 107B 0 30,-1.9 32,-2.1 -2,-0.4 2,-0.4 -0.817 20.6-133.5-140.6 179.4 5.9 -3.8 23.7 77 77 A K E - f 0 108B 0 -2,-0.3 -31,-1.0 30,-0.2 2,-0.5 -0.997 15.4-120.0-142.7 142.6 6.5 -3.5 19.9 78 78 A L E - f 0 109B 0 30,-3.0 32,-2.0 -2,-0.4 33,-0.4 -0.728 37.8-131.4 -81.9 121.7 4.8 -4.2 16.6 79 79 A W > - 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0 0 19 -5,-2.4 -1,-0.2 -6,-0.2 3,-0.1 -0.824 58.2-150.3-115.9 157.5 -2.7 -7.1 30.3 102 102 A D S S+ 0 0 124 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.619 87.3 12.8-101.3 -9.2 -5.7 -5.2 29.2 103 103 A Y - 0 0 33 -7,-0.1 2,-0.3 3,-0.0 -1,-0.3 -0.977 68.0-131.5-149.6 158.9 -3.6 -2.2 28.0 104 104 A L B -k 153 0C 0 48,-2.0 50,-2.4 -2,-0.3 51,-0.3 -0.821 11.0-144.5-101.7 147.6 0.1 -1.4 27.2 105 105 A D S S+ 0 0 18 -31,-1.8 2,-0.3 -2,-0.3 -30,-0.2 0.828 88.9 9.9 -77.7 -30.9 1.7 1.7 28.6 106 106 A L E -f 75 0B 0 -32,-1.5 -30,-1.9 48,-0.2 2,-0.4 -0.962 63.1-170.8-148.4 134.1 3.7 2.1 25.4 107 107 A Y E -fg 76 156B 1 48,-1.5 50,-1.9 -2,-0.3 2,-0.3 -0.999 15.8-163.1-129.5 129.4 3.6 0.4 22.0 108 108 A L E -fg 77 157B 0 -32,-2.1 -30,-3.0 -2,-0.4 2,-0.7 -0.831 30.7-119.3-113.2 143.6 6.3 1.0 19.5 109 109 A I E -fg 78 158B 0 48,-2.2 50,-1.1 -2,-0.3 -30,-0.1 -0.758 37.4-148.3 -72.9 116.0 6.7 0.5 15.7 110 110 A H S S- 0 0 10 -32,-2.0 -1,-0.2 -2,-0.7 -31,-0.1 0.863 70.2 -2.0 -66.3 -38.9 9.7 -1.9 16.3 111 111 A W - 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