==== 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-JAN-10 3LEP . COMPND 2 MOLECULE: ALDOSE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.KOCH,A.HEINE,G.KLEBE . 313 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13848.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 196 62.6 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 . 11 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 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 2 0 1 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 90 0, 0.0 254,-0.0 0, 0.0 253,-0.0 0.000 360.0 360.0 360.0 158.6 17.5 13.6 38.2 2 1 A A - 0 0 73 1,-0.1 13,-0.1 2,-0.1 0, 0.0 -0.278 360.0-120.9 -61.8 151.0 14.0 12.6 38.9 3 2 A S S S+ 0 0 73 11,-0.1 12,-2.5 12,-0.1 13,-0.4 0.665 94.0 46.2 -71.1 -18.0 13.2 8.9 38.5 4 3 A R E S-A 14 0A 117 10,-0.3 2,-0.4 11,-0.1 -2,-0.1 -0.944 70.5-146.7-128.6 147.3 10.5 9.5 35.8 5 4 A I E -A 13 0A 36 8,-2.4 8,-2.7 -2,-0.3 2,-0.5 -0.908 24.4-116.4-111.9 138.5 10.5 11.8 32.7 6 5 A L E -A 12 0A 111 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.651 29.5-151.2 -78.3 126.4 7.3 13.5 31.5 7 6 A L > - 0 0 5 4,-3.2 3,-2.2 -2,-0.5 198,-0.1 -0.521 28.0-107.5 -89.9 164.2 6.2 12.4 28.0 8 7 A N T 3 S+ 0 0 65 196,-0.4 171,-0.2 1,-0.3 -1,-0.1 0.398 117.5 64.7 -77.2 6.3 4.3 14.5 25.5 9 8 A N T 3 S- 0 0 62 2,-0.2 -1,-0.3 172,-0.1 3,-0.1 0.302 120.0-107.6 -98.3 2.6 1.2 12.5 26.2 10 9 A G S < S+ 0 0 61 -3,-2.2 2,-0.2 1,-0.3 -2,-0.1 0.399 83.6 115.6 88.9 -4.4 1.1 13.8 29.8 11 10 A A - 0 0 33 144,-0.1 -4,-3.2 95,-0.1 2,-0.4 -0.656 63.6-121.7 -95.3 159.1 2.2 10.5 31.4 12 11 A K E -A 6 0A 106 -6,-0.2 -6,-0.2 -2,-0.2 -8,-0.0 -0.806 20.7-158.6-105.2 139.9 5.5 9.9 33.3 13 12 A M E -A 5 0A 1 -8,-2.7 -8,-2.4 -2,-0.4 2,-0.1 -0.957 23.1-116.7-119.2 125.7 8.0 7.2 32.2 14 13 A P E -A 4 0A 12 0, 0.0 -10,-0.3 0, 0.0 -11,-0.1 -0.402 18.6-142.5 -60.6 132.5 10.6 5.6 34.5 15 14 A I S S+ 0 0 6 -12,-2.5 245,-2.8 -2,-0.1 2,-0.5 0.656 86.0 58.5 -73.6 -16.6 14.0 6.4 33.2 16 15 A L B +b 260 0B 4 -13,-0.4 25,-0.5 243,-0.2 2,-0.3 -0.975 67.6 163.3-114.9 125.9 15.4 3.0 34.1 17 16 A G - 0 0 0 243,-2.3 2,-0.6 -2,-0.5 26,-0.2 -0.896 37.3-108.1-132.5 168.4 13.8 -0.1 32.7 18 17 A L E -c 43 0B 2 24,-2.3 26,-2.8 -2,-0.3 245,-0.2 -0.868 28.8-142.2 -97.8 122.9 14.6 -3.8 32.3 19 18 A G E -cd 44 263B 5 243,-2.0 245,-0.7 -2,-0.6 26,-0.1 -0.514 14.4-173.3 -79.2 154.3 15.4 -5.1 28.8 20 19 A T > + 0 0 0 24,-0.6 3,-1.6 -2,-0.2 2,-0.3 0.370 37.4 124.8-133.1 2.1 14.2 -8.6 27.8 21 20 A W T 3 S+ 0 0 61 1,-0.3 -2,-0.1 23,-0.1 29,-0.1 -0.557 89.9 7.5 -67.5 128.2 15.7 -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 0.315 89.1 140.5 80.6 -1.0 17.6 -12.7 24.6 23 22 A S < - 0 0 4 -3,-1.6 -1,-0.3 1,-0.1 5,-0.1 -0.603 59.8-118.1 -71.2 117.6 16.3 -13.3 28.1 24 23 A P >> - 0 0 47 0, 0.0 4,-2.2 0, 0.0 3,-2.2 -0.248 12.7-123.7 -61.8 146.6 15.6 -17.1 28.0 25 24 A P H 3> S+ 0 0 71 0, 0.0 4,-0.6 0, 0.0 -2,-0.1 0.804 112.1 54.9 -62.3 -26.5 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 0.490 119.0 32.9 -82.1 -3.2 13.0 -20.3 31.5 27 26 A Q H <> S+ 0 0 100 -3,-2.2 4,-2.0 2,-0.1 -1,-0.2 0.557 99.4 76.5-119.0 -23.0 14.8 -17.4 33.2 28 27 A V H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.798 88.2 59.0 -73.2 -27.5 12.8 -14.2 32.3 29 28 A T H X S+ 0 0 27 -4,-0.6 4,-2.3 1,-0.2 -1,-0.2 0.966 111.5 41.1 -62.8 -48.5 10.0 -14.8 34.7 30 29 A E H > S+ 0 0 107 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.883 112.7 56.6 -64.1 -38.4 12.3 -14.8 37.7 31 30 A A H X S+ 0 0 1 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.931 110.6 42.9 -58.6 -46.1 14.3 -11.9 36.2 32 31 A V H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.884 112.7 52.5 -70.1 -39.1 11.2 -9.7 36.0 33 32 A K H X S+ 0 0 56 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.942 113.0 45.1 -57.4 -48.2 10.0 -10.8 39.5 34 33 A V H X S+ 0 0 20 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.934 111.2 53.6 -61.5 -44.6 13.4 -9.9 40.9 35 34 A A H X>S+ 0 0 0 -4,-2.6 5,-2.5 -5,-0.2 4,-0.7 0.937 111.1 44.8 -57.0 -49.7 13.4 -6.6 39.0 36 35 A I H ><5S+ 0 0 1 -4,-2.6 3,-1.1 1,-0.2 -1,-0.2 0.926 111.2 54.3 -63.1 -42.3 10.0 -5.5 40.4 37 36 A D H 3<5S+ 0 0 89 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.843 111.1 45.5 -59.7 -33.8 11.0 -6.6 43.9 38 37 A V H 3<5S- 0 0 61 -4,-2.0 -1,-0.2 -3,-0.3 -2,-0.2 0.393 132.4 -83.2 -95.4 1.6 14.2 -4.4 43.8 39 38 A G T <<5S+ 0 0 19 -3,-1.1 -3,-0.2 -4,-0.7 -2,-0.1 0.270 75.9 141.5 125.7 -9.4 12.5 -1.4 42.4 40 39 A Y < + 0 0 0 -5,-2.5 -1,-0.3 -6,-0.2 -23,-0.1 -0.408 15.0 171.6 -64.0 140.0 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 0.236 59.0 67.6-129.3 7.9 8.8 -0.2 37.3 42 41 A H E - e 0 74B 0 -26,-0.2 -24,-2.3 31,-0.2 2,-0.4 -0.998 56.3-174.2-135.4 127.1 9.5 -0.3 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 14.9-147.0-123.3 129.5 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 -0.897 31.0 166.0-100.4 122.0 10.9 -3.2 27.7 45 44 A C - 0 0 0 31,-2.3 2,-0.3 -2,-0.6 3,-0.1 -0.727 19.5-170.1-125.3 170.5 9.3 -6.0 25.7 46 45 A A > - 0 0 0 -2,-0.2 3,-1.3 31,-0.2 5,-0.5 -0.900 30.5-130.6-163.0 145.4 8.7 -7.1 22.1 47 46 A H G > S+ 0 0 36 31,-1.0 3,-1.9 -2,-0.3 5,-0.2 0.901 109.4 59.5 -57.4 -40.0 6.6 -9.8 20.3 48 47 A V G 3 S+ 0 0 25 1,-0.3 -1,-0.3 30,-0.3 74,-0.1 0.722 90.0 71.1 -66.5 -18.7 9.7 -10.7 18.2 49 48 A Y G < S- 0 0 42 -3,-1.3 -1,-0.3 1,-0.1 -27,-0.3 0.666 94.9-142.9 -73.3 -14.5 11.6 -11.5 21.4 50 49 A Q S < S+ 0 0 148 -3,-1.9 -3,-0.1 -4,-0.4 -2,-0.1 0.618 77.9 87.7 70.2 16.8 9.4 -14.6 21.8 51 50 A N > + 0 0 2 -5,-0.5 4,-2.3 2,-0.1 5,-0.2 0.194 42.3 111.7-132.5 16.2 9.2 -14.3 25.6 52 51 A E H > S+ 0 0 3 -6,-0.2 4,-2.7 1,-0.2 5,-0.2 0.857 76.7 58.0 -64.5 -34.8 6.2 -12.0 26.3 53 52 A N H > S+ 0 0 79 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.954 110.5 43.1 -58.1 -45.7 4.1 -14.8 27.8 54 53 A E H > S+ 0 0 55 2,-0.2 4,-1.3 1,-0.2 -2,-0.2 0.863 112.6 51.8 -71.3 -37.1 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 0.931 109.6 52.3 -56.3 -48.0 7.4 -11.8 31.0 56 55 A G H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 5,-0.3 0.860 99.9 60.5 -60.8 -36.2 3.7 -11.5 31.5 57 56 A V H X S+ 0 0 64 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.918 108.8 45.4 -56.3 -44.6 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 0.921 112.7 48.7 -65.2 -47.7 6.0 -12.3 36.3 59 58 A I H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 5,-0.2 0.952 113.5 47.5 -56.3 -49.0 4.0 -9.0 35.9 60 59 A Q H X S+ 0 0 83 -4,-2.9 4,-2.8 1,-0.2 -1,-0.2 0.886 110.6 51.2 -63.7 -39.8 0.7 -10.7 36.7 61 60 A E H X S+ 0 0 51 -4,-2.1 4,-2.6 -5,-0.3 -1,-0.2 0.900 110.6 48.2 -63.6 -42.2 2.1 -12.5 39.7 62 61 A K H <>S+ 0 0 13 -4,-2.2 5,-2.1 2,-0.2 6,-1.0 0.862 113.1 48.2 -67.8 -34.5 3.5 -9.2 41.1 63 62 A L H ><5S+ 0 0 34 -4,-2.2 3,-1.1 -5,-0.2 -2,-0.2 0.934 113.4 48.1 -65.9 -44.9 0.2 -7.5 40.5 64 63 A R H 3<5S+ 0 0 150 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.909 111.0 49.9 -61.8 -42.0 -1.6 -10.4 42.2 65 64 A E T 3<5S- 0 0 91 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.568 110.5-126.5 -68.7 -15.0 0.8 -10.3 45.1 66 65 A Q T < 5 + 0 0 168 -3,-1.1 -3,-0.2 -4,-0.4 3,-0.1 0.810 68.5 135.6 63.7 34.6 0.2 -6.5 45.4 67 66 A V S - 0 0 128 -2,-0.3 3,-1.8 -3,-0.1 4,-0.5 -0.727 30.6-116.0 -96.4 154.0 -0.2 -1.6 41.3 70 69 A R G > S+ 0 0 34 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.868 115.4 59.4 -57.2 -40.0 -0.8 -1.6 37.6 71 70 A E G 3 S+ 0 0 135 1,-0.3 -1,-0.3 3,-0.1 0, 0.0 0.702 101.1 56.1 -63.4 -23.6 -0.7 2.2 37.5 72 71 A E G < S+ 0 0 92 -3,-1.8 2,-0.3 2,-0.0 -1,-0.3 0.502 95.1 82.4 -85.9 -9.7 2.8 2.1 38.9 73 72 A L < - 0 0 3 -3,-1.7 2,-0.5 -4,-0.5 -31,-0.2 -0.729 61.3-158.3 -96.6 150.2 4.2 -0.1 36.1 74 73 A F E -e 42 0B 8 -33,-2.5 -31,-1.5 -2,-0.3 2,-0.5 -0.927 15.8-173.4-127.1 98.9 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 -0.883 0.8-169.3-106.5 128.2 5.1 -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 -0.916 10.3 166.2-115.6 134.5 6.5 -1.1 26.7 77 76 A S E - f 0 108B 0 30,-2.0 32,-2.2 -2,-0.4 2,-0.4 -0.835 21.5-131.9-136.9-176.7 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 14.7-121.0-144.4 139.8 6.7 -3.1 19.9 79 78 A L E - f 0 110B 0 30,-2.8 32,-1.9 -2,-0.4 33,-0.4 -0.688 38.4-128.8 -78.3 119.5 4.9 -3.9 16.7 80 79 A W > - 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0 0 9 -5,-2.5 -1,-0.2 -6,-0.2 -2,-0.1 -0.841 58.5-152.3-116.3 158.1 -2.4 -6.7 30.3 103 102 A D S S+ 0 0 149 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.541 88.2 7.1 -96.6 -16.4 -5.5 -4.6 29.4 104 103 A Y - 0 0 43 -7,-0.1 2,-0.4 3,-0.0 -1,-0.3 -0.976 67.5-128.3-156.2 157.6 -3.3 -1.7 28.0 105 104 A L B -k 154 0C 0 48,-2.0 50,-2.7 -2,-0.3 51,-0.4 -0.861 12.7-142.6-100.3 146.2 0.3 -0.9 27.3 106 105 A D S S+ 0 0 16 -31,-1.6 2,-0.3 -2,-0.4 -30,-0.2 0.841 89.9 8.1 -70.6 -32.7 1.9 2.2 28.6 107 106 A L E -f 76 0B 1 -32,-1.5 -30,-2.0 48,-0.2 2,-0.4 -0.973 62.6-168.1-152.9 133.1 3.9 2.6 25.3 108 107 A Y E -fg 77 157B 1 48,-1.8 50,-2.0 -2,-0.3 2,-0.3 -0.997 16.6-162.7-125.6 126.9 3.7 0.8 22.0 109 108 A L E -fg 78 158B 0 -32,-2.2 -30,-2.8 -2,-0.4 2,-0.7 -0.845 30.1-119.8-113.4 145.9 6.5 1.4 19.4 110 109 A I E -fg 79 159B 0 48,-2.1 50,-1.1 -2,-0.3 -30,-0.1 -0.743 36.1-149.3 -70.5 113.0 6.9 0.8 15.7 111 110 A H S S- 0 0 10 -32,-1.9 -1,-0.2 -2,-0.7 -31,-0.1 0.880 71.0 -1.0 -64.5 -43.7 9.9 -1.6 16.3 112 111 A W S S- 0 0 42 -33,-0.4 -1,-0.2 2,-0.2 49,-0.2 -0.974 72.4-117.3-138.7 153.1 11.7 -0.7 13.0 113 112 A P S S+ 0 0 1 0, 0.0 2,-0.4 0, 0.0 25,-0.2 0.127 88.0 91.8 -81.7 22.3 10.7 1.7 10.2 114 113 A C - 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