==== 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 11-MAR-10 3M4H . 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) . 13651.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 199 63.0 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 . 87 27.5 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 88 0, 0.0 2,-0.1 0, 0.0 254,-0.0 0.000 360.0 360.0 360.0 115.6 18.1 12.0 39.9 2 1 A A - 0 0 77 1,-0.1 13,-0.1 2,-0.1 0, 0.0 -0.428 360.0-135.2 -67.4 143.4 14.3 11.8 39.5 3 2 A S S S+ 0 0 73 -2,-0.1 12,-2.5 11,-0.1 13,-0.4 0.691 79.8 45.2 -77.7 -20.4 13.1 8.3 38.7 4 3 A R E -A 14 0A 116 10,-0.3 2,-0.4 11,-0.1 -2,-0.1 -0.922 64.8-146.2-128.7 151.2 10.7 9.1 35.9 5 4 A I E -A 13 0A 36 8,-2.5 8,-2.7 -2,-0.3 2,-0.5 -0.918 26.6-116.4-114.1 139.1 10.6 11.4 32.8 6 5 A L E -A 12 0A 106 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.648 29.2-151.7 -78.8 125.6 7.5 13.2 31.5 7 6 A L > - 0 0 4 4,-3.1 3,-2.1 -2,-0.5 198,-0.1 -0.538 28.4-107.7 -89.6 163.1 6.3 12.1 28.1 8 7 A N T 3 S+ 0 0 65 196,-0.4 171,-0.2 173,-0.3 -1,-0.1 0.391 117.1 64.4 -75.8 5.5 4.4 14.2 25.5 9 8 A N T 3 S- 0 0 63 2,-0.2 -1,-0.3 172,-0.1 3,-0.1 0.297 119.9-107.8 -98.6 3.0 1.3 12.1 26.2 10 9 A G S < S+ 0 0 61 -3,-2.1 2,-0.2 1,-0.3 -2,-0.1 0.385 83.2 116.5 87.3 -2.9 1.3 13.5 29.8 11 10 A A - 0 0 34 144,-0.1 -4,-3.1 95,-0.1 2,-0.4 -0.616 63.1-121.6 -95.1 158.6 2.4 10.2 31.4 12 11 A K E -A 6 0A 105 -6,-0.2 -6,-0.2 -2,-0.2 -8,-0.0 -0.829 20.9-158.1-105.1 138.2 5.6 9.5 33.3 13 12 A M E -A 5 0A 2 -8,-2.7 -8,-2.5 -2,-0.4 2,-0.1 -0.954 23.1-116.2-117.8 126.1 8.1 6.8 32.3 14 13 A P E -A 4 0A 13 0, 0.0 -10,-0.3 0, 0.0 -11,-0.1 -0.409 18.6-142.6 -62.1 132.2 10.7 5.2 34.6 15 14 A I S S+ 0 0 10 -12,-2.5 245,-2.8 244,-0.1 2,-0.5 0.655 86.1 57.9 -74.3 -15.7 14.2 6.1 33.3 16 15 A L B +b 260 0B 4 -13,-0.4 25,-0.5 243,-0.2 2,-0.3 -0.972 67.9 164.0-115.0 126.7 15.5 2.6 34.2 17 16 A G - 0 0 0 243,-2.3 2,-0.6 -2,-0.5 26,-0.2 -0.905 37.1-108.5-132.8 168.1 13.9 -0.5 32.7 18 17 A L E -c 43 0B 2 24,-2.3 26,-2.8 -2,-0.3 245,-0.2 -0.860 28.7-142.2 -97.8 123.9 14.7 -4.2 32.3 19 18 A G E -cd 44 263B 5 243,-2.0 245,-0.7 -2,-0.6 26,-0.1 -0.510 14.5-173.4 -80.5 154.1 15.5 -5.4 28.9 20 19 A T > + 0 0 0 24,-0.6 3,-1.6 -2,-0.2 2,-0.3 0.353 37.3 124.9-132.3 1.1 14.3 -8.9 27.8 21 20 A W T 3 S+ 0 0 63 1,-0.3 -2,-0.1 23,-0.1 29,-0.1 -0.552 90.0 7.5 -67.1 129.1 15.8 -9.7 24.4 22 21 A K T 3 S+ 0 0 47 -2,-0.3 -1,-0.3 1,-0.3 -2,-0.0 0.338 89.0 140.6 80.6 -1.8 17.7 -13.0 24.6 23 22 A S < - 0 0 4 -3,-1.6 -1,-0.3 1,-0.1 5,-0.1 -0.603 59.9-118.0 -71.1 118.5 16.4 -13.7 28.1 24 23 A P >> - 0 0 47 0, 0.0 4,-2.2 0, 0.0 3,-2.2 -0.237 13.1-123.6 -63.0 146.5 15.7 -17.4 28.0 25 24 A P H 3> S+ 0 0 72 0, 0.0 4,-0.6 0, 0.0 -2,-0.1 0.824 112.2 54.3 -60.3 -29.4 12.0 -18.3 28.5 26 25 A G H 34 S+ 0 0 79 1,-0.2 4,-0.1 2,-0.1 -3,-0.0 0.499 118.9 33.6 -81.9 -2.8 13.0 -20.6 31.4 27 26 A Q H <> S+ 0 0 97 -3,-2.2 4,-2.0 2,-0.1 -1,-0.2 0.567 99.0 76.3-119.2 -21.4 14.8 -17.8 33.1 28 27 A V H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.799 87.8 59.6 -74.7 -28.1 12.9 -14.6 32.3 29 28 A T H X S+ 0 0 27 -4,-0.6 4,-2.3 1,-0.2 -1,-0.2 0.968 111.8 41.0 -61.3 -49.5 10.0 -15.2 34.7 30 29 A E H > S+ 0 0 106 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.893 112.7 56.3 -63.1 -38.2 12.3 -15.2 37.6 31 30 A A H X S+ 0 0 1 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.929 110.5 43.1 -58.5 -46.4 14.3 -12.3 36.2 32 31 A V H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.888 112.9 52.8 -69.5 -39.2 11.3 -10.1 36.0 33 32 A K H X S+ 0 0 56 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.940 112.7 44.8 -58.1 -48.4 10.1 -11.2 39.4 34 33 A V H X S+ 0 0 19 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.930 111.4 53.9 -61.1 -44.9 13.5 -10.3 40.9 35 34 A A H X>S+ 0 0 0 -4,-2.6 5,-2.5 -5,-0.3 4,-0.6 0.939 110.9 44.8 -55.8 -49.7 13.5 -7.0 39.0 36 35 A I H ><5S+ 0 0 1 -4,-2.7 3,-1.1 1,-0.2 -1,-0.2 0.929 111.4 54.3 -63.3 -40.4 10.2 -5.9 40.4 37 36 A D H 3<5S+ 0 0 89 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.845 110.6 46.0 -60.0 -34.4 11.2 -7.0 43.9 38 37 A V H 3<5S- 0 0 62 -4,-2.1 -1,-0.2 -3,-0.3 -2,-0.2 0.395 132.4 -83.4 -95.3 1.2 14.3 -4.8 43.8 39 38 A G T <<5S+ 0 0 20 -3,-1.1 -3,-0.2 -4,-0.6 -2,-0.1 0.280 76.0 141.6 125.6 -9.5 12.6 -1.8 42.4 40 39 A Y < + 0 0 0 -5,-2.5 -1,-0.3 -6,-0.2 -23,-0.1 -0.410 14.9 171.3 -64.5 141.2 12.2 -2.0 38.6 41 40 A R + 0 0 71 -25,-0.5 33,-2.5 1,-0.1 2,-0.4 0.217 59.2 68.0-128.4 4.5 8.9 -0.6 37.4 42 41 A H E - e 0 74B 0 -26,-0.3 -24,-2.3 31,-0.2 2,-0.4 -0.998 56.4-174.2-133.2 126.7 9.6 -0.6 33.6 43 42 A I E -ce 18 75B 0 31,-1.5 33,-2.4 -2,-0.4 2,-0.6 -0.995 14.8-147.4-123.9 129.2 10.0 -3.8 31.4 44 43 A D E +ce 19 76B 4 -26,-2.8 -24,-0.6 -2,-0.4 2,-0.2 -0.901 31.0 165.7 -99.7 122.5 11.0 -3.6 27.8 45 44 A C - 0 0 0 31,-2.3 2,-0.3 -2,-0.6 3,-0.1 -0.720 19.4-170.7-127.0 170.0 9.4 -6.4 25.7 46 45 A A > - 0 0 0 -2,-0.2 3,-1.3 31,-0.2 5,-0.5 -0.898 30.8-130.2-163.7 145.6 8.7 -7.4 22.1 47 46 A H G > S+ 0 0 37 31,-1.0 3,-1.9 -2,-0.3 5,-0.2 0.894 109.3 60.1 -57.7 -39.6 6.8 -10.1 20.3 48 47 A V G 3 S+ 0 0 24 1,-0.3 -1,-0.3 30,-0.3 74,-0.1 0.717 90.1 70.7 -66.1 -18.7 9.8 -11.0 18.2 49 48 A Y G < S- 0 0 41 -3,-1.3 -1,-0.3 1,-0.1 -27,-0.2 0.665 95.0-142.8 -71.9 -17.0 11.7 -11.9 21.4 50 49 A Q S < S+ 0 0 146 -3,-1.9 -3,-0.1 -4,-0.3 -2,-0.1 0.651 77.9 87.5 68.1 22.8 9.5 -15.0 21.8 51 50 A N > + 0 0 2 -5,-0.5 4,-2.3 2,-0.1 5,-0.2 0.201 42.4 111.4-135.9 16.1 9.3 -14.7 25.6 52 51 A E H > S+ 0 0 3 -6,-0.2 4,-2.7 1,-0.2 5,-0.2 0.854 76.6 58.2 -65.0 -33.5 6.3 -12.3 26.3 53 52 A N H > S+ 0 0 79 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.950 110.4 43.5 -58.8 -44.7 4.2 -15.2 27.8 54 53 A E H > S+ 0 0 56 2,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.866 112.3 51.7 -72.0 -37.3 6.9 -15.8 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 52.8 -57.2 -47.0 7.4 -12.1 31.1 56 55 A G H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 5,-0.3 0.857 100.2 59.6 -61.2 -36.8 3.7 -11.9 31.6 57 56 A V H X S+ 0 0 67 -4,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.922 109.0 45.8 -57.1 -43.3 3.6 -14.7 34.1 58 57 A A H X S+ 0 0 0 -4,-1.4 4,-2.3 -3,-0.3 -2,-0.2 0.924 112.5 48.6 -65.9 -47.6 6.0 -12.6 36.3 59 58 A I H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 5,-0.2 0.949 113.5 47.9 -56.8 -49.2 4.1 -9.4 35.9 60 59 A Q H X S+ 0 0 85 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.892 110.3 51.2 -63.1 -40.6 0.8 -11.1 36.7 61 60 A E H X S+ 0 0 46 -4,-2.2 4,-2.6 -5,-0.3 -1,-0.2 0.908 110.9 47.9 -63.7 -42.1 2.2 -12.8 39.8 62 61 A K H <>S+ 0 0 14 -4,-2.3 5,-2.2 2,-0.2 6,-1.0 0.865 113.0 48.4 -69.6 -32.4 3.6 -9.6 41.2 63 62 A L H ><5S+ 0 0 34 -4,-2.4 3,-1.0 -5,-0.2 -2,-0.2 0.935 113.2 48.1 -67.1 -44.0 0.3 -7.8 40.6 64 63 A R H 3<5S+ 0 0 156 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.896 111.0 50.0 -61.2 -42.5 -1.5 -10.7 42.2 65 64 A E T 3<5S- 0 0 90 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.576 110.4-126.3 -69.8 -12.1 0.9 -10.6 45.2 66 65 A Q T < 5 + 0 0 174 -3,-1.0 -3,-0.2 -4,-0.4 3,-0.1 0.805 68.7 135.6 60.8 35.2 0.3 -6.8 45.5 67 66 A V S > - 0 0 103 -2,-0.3 3,-1.7 -3,-0.1 4,-0.5 -0.742 30.4-115.8 -96.0 154.1 -0.1 -1.9 41.4 70 69 A R G >4 S+ 0 0 31 -2,-0.3 3,-1.6 1,-0.3 -1,-0.1 0.871 115.7 58.5 -56.9 -39.9 -0.7 -1.9 37.6 71 70 A E G 34 S+ 0 0 120 1,-0.3 -1,-0.3 3,-0.1 0, 0.0 0.717 101.4 56.8 -64.6 -20.8 -0.6 1.9 37.5 72 71 A E G <4 S+ 0 0 86 -3,-1.7 2,-0.3 2,-0.0 -1,-0.3 0.535 95.1 81.9 -84.5 -14.1 2.9 1.8 39.0 73 72 A L << - 0 0 3 -3,-1.6 2,-0.5 -4,-0.5 -31,-0.2 -0.713 61.2-158.7 -94.6 150.8 4.3 -0.4 36.1 74 73 A F E -e 42 0B 6 -33,-2.5 -31,-1.5 -2,-0.3 2,-0.5 -0.932 15.7-173.1-129.9 98.4 5.4 0.9 32.7 75 74 A I E -e 43 0B 0 -2,-0.5 31,-1.6 -33,-0.2 32,-1.5 -0.877 0.5-169.7-105.8 127.6 5.2 -2.0 30.2 76 75 A V E +ef 44 107B 0 -33,-2.4 -31,-2.3 -2,-0.5 2,-0.3 -0.920 10.1 166.4-115.5 135.8 6.6 -1.5 26.7 77 76 A S E - f 0 108B 0 30,-2.0 32,-2.2 -2,-0.4 2,-0.4 -0.825 21.7-130.9-138.7-177.0 6.3 -3.7 23.7 78 77 A K E - f 0 109B 0 -2,-0.3 -31,-1.0 30,-0.2 2,-0.5 -0.999 14.4-121.7-143.1 139.9 6.9 -3.4 20.0 79 78 A L E - f 0 110B 0 30,-2.9 32,-1.9 -2,-0.4 33,-0.4 -0.692 38.4-129.0 -79.1 118.9 5.1 -4.1 16.7 80 79 A W > - 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0 0 19 -5,-2.5 -1,-0.2 -6,-0.2 3,-0.1 -0.845 58.4-153.2-120.3 156.4 -2.4 -7.0 30.4 103 102 A D S S+ 0 0 127 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.527 87.8 13.3-104.2 -4.7 -5.4 -5.0 29.3 104 103 A Y - 0 0 33 -7,-0.1 2,-0.4 3,-0.0 -1,-0.3 -0.975 67.6-132.5-155.0 158.2 -3.2 -2.1 28.1 105 104 A L B -k 154 0C 0 48,-2.0 50,-2.7 -2,-0.3 51,-0.4 -0.850 12.4-142.8-101.6 146.4 0.4 -1.3 27.3 106 105 A D S S+ 0 0 18 -31,-1.6 2,-0.3 -2,-0.4 -30,-0.2 0.834 89.8 8.2 -71.7 -32.7 2.0 1.9 28.6 107 106 A L E -f 76 0B 1 -32,-1.5 -30,-2.0 48,-0.2 2,-0.4 -0.969 62.4-168.3-152.7 132.7 4.0 2.3 25.4 108 107 A Y E -fg 77 157B 1 48,-1.8 50,-2.1 -2,-0.3 2,-0.4 -0.996 16.8-163.1-125.9 126.2 3.8 0.5 22.0 109 108 A L E -fg 78 158B 0 -32,-2.2 -30,-2.9 -2,-0.4 2,-0.7 -0.849 29.7-119.7-110.8 144.7 6.6 1.1 19.5 110 109 A I E -fg 79 159B 0 48,-2.2 50,-1.1 -2,-0.4 -30,-0.1 -0.734 35.3-147.9 -71.2 114.0 7.1 0.5 15.8 111 110 A H S S+ 0 0 11 -32,-1.9 -1,-0.2 -2,-0.7 -31,-0.1 0.877 72.4 0.3 -63.6 -42.4 10.0 -1.9 16.3 112 111 A W S S- 0 0 41 -33,-0.4 2,-1.1 2,-0.2 -1,-0.2 -0.975 72.7-117.2-140.1 151.4 11.8 -0.9 13.0 113 112 A P S S+ 0 0 1 0, 0.0 2,-0.4 0, 0.0 25,-0.2 0.001 88.9 96.9 -76.1 36.0 10.8 1.6 10.3 114 113 A V - 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