==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 12-NOV-06 2NVC . 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) . 13655.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 203 64.4 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 . 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 . 15 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 26.3 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 1 1 2 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 . 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 0 125 0, 0.0 13,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 157.3 -6.8 12.3 -40.5 2 2 A S + 0 0 71 11,-0.1 12,-2.7 12,-0.1 13,-0.4 0.598 360.0 47.4 -86.2 -10.2 -9.4 10.0 -38.8 3 3 A R E -A 13 0A 113 10,-0.3 2,-0.4 11,-0.1 8,-0.1 -0.975 66.7-148.4-136.6 151.8 -6.9 8.3 -36.5 4 4 A I E -A 12 0A 41 8,-2.3 8,-2.7 -2,-0.3 2,-0.3 -0.917 27.3-110.6-120.1 139.4 -4.1 9.5 -34.2 5 5 A L E -A 11 0A 116 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.588 29.0-155.6 -78.5 128.3 -0.9 7.6 -33.4 6 6 A L > - 0 0 7 4,-2.7 3,-1.7 -2,-0.3 198,-0.1 -0.519 32.1-105.3 -93.1 162.5 -0.4 6.2 -29.9 7 7 A N T 3 S+ 0 0 83 1,-0.3 171,-0.1 196,-0.2 -2,-0.0 0.489 118.2 62.5 -66.4 -6.2 2.9 5.4 -28.1 8 8 A N T 3 S- 0 0 58 2,-0.2 -1,-0.3 169,-0.0 3,-0.1 0.279 119.4-107.1-103.3 11.8 2.3 1.7 -28.7 9 9 A G S < S+ 0 0 57 -3,-1.7 2,-0.2 1,-0.3 -2,-0.1 0.372 82.9 122.4 76.9 -1.9 2.3 2.1 -32.5 10 10 A A - 0 0 15 144,-0.1 -4,-2.7 95,-0.1 2,-0.5 -0.553 60.1-125.6 -90.5 155.9 -1.4 1.7 -32.8 11 11 A K E -A 5 0A 109 -6,-0.2 -6,-0.2 -2,-0.2 -1,-0.0 -0.876 17.6-155.7-106.8 135.0 -3.8 4.2 -34.3 12 12 A M E -A 4 0A 1 -8,-2.7 -8,-2.3 -2,-0.5 2,-0.1 -0.883 21.9-119.2-109.0 122.1 -6.8 5.5 -32.4 13 13 A P E -A 3 0A 11 0, 0.0 -10,-0.3 0, 0.0 -11,-0.1 -0.395 17.3-141.8 -65.6 138.4 -9.8 6.8 -34.2 14 14 A I S S+ 0 0 19 -12,-2.7 245,-2.8 244,-0.1 2,-0.5 0.618 85.4 58.0 -82.3 -9.1 -10.3 10.4 -33.2 15 15 A L B +b 259 0B 4 -13,-0.4 26,-0.6 243,-0.2 25,-0.5 -0.988 69.2 168.0-120.4 123.0 -14.1 10.2 -33.1 16 16 A G E -c 41 0B 0 243,-2.4 2,-0.6 -2,-0.5 26,-0.3 -0.837 36.2-109.9-128.8 166.1 -15.7 7.6 -30.7 17 17 A L E -c 42 0B 1 24,-2.3 26,-3.0 -2,-0.3 245,-0.2 -0.912 28.7-145.2 -97.3 120.6 -19.1 6.8 -29.3 18 18 A G E -cd 43 262B 5 243,-1.7 245,-0.7 -2,-0.6 26,-0.1 -0.498 13.2-172.5 -77.4 153.7 -19.6 7.5 -25.6 19 19 A T > + 0 0 0 24,-0.6 3,-1.9 -2,-0.2 2,-0.3 0.263 35.8 130.5-133.1 8.6 -21.9 5.1 -23.5 20 20 A W T 3 S+ 0 0 67 1,-0.3 -2,-0.1 23,-0.1 28,-0.1 -0.549 88.6 5.5 -66.8 126.7 -22.2 6.8 -20.1 21 21 A K T 3 S+ 0 0 48 -2,-0.3 -1,-0.3 1,-0.3 28,-0.0 0.506 90.6 138.9 75.7 7.9 -25.9 6.9 -19.3 22 22 A S < - 0 0 2 -3,-1.9 -1,-0.3 241,-0.1 5,-0.1 -0.756 57.7-124.5 -79.8 108.1 -26.8 4.8 -22.4 23 23 A P >> - 0 0 47 0, 0.0 4,-2.7 0, 0.0 3,-2.4 -0.189 7.3-123.4 -62.3 144.2 -29.4 2.5 -21.0 24 24 A P H 3> S+ 0 0 57 0, 0.0 4,-0.6 0, 0.0 26,-0.1 0.858 112.9 59.6 -49.2 -35.2 -28.9 -1.2 -21.3 25 25 A G H 34 S+ 0 0 77 1,-0.2 4,-0.1 2,-0.1 25,-0.0 0.634 119.7 25.0 -76.1 -5.3 -32.3 -1.3 -23.1 26 26 A Q H <> S+ 0 0 106 -3,-2.4 4,-1.7 2,-0.1 -1,-0.2 0.468 100.2 79.9-127.6 -18.0 -31.1 1.1 -25.8 27 27 A V H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.3 0.816 84.4 63.0 -73.4 -25.9 -27.3 0.9 -26.1 28 28 A T H X S+ 0 0 30 -4,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.960 109.4 41.5 -58.1 -51.1 -27.2 -2.3 -28.2 29 29 A E H > S+ 0 0 103 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.868 113.0 55.8 -63.0 -36.9 -29.1 -0.5 -31.0 30 30 A A H X S+ 0 0 1 -4,-1.7 4,-2.5 1,-0.2 -1,-0.2 0.909 110.2 43.9 -61.2 -44.3 -27.0 2.6 -30.5 31 31 A V H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 5,-0.2 0.907 112.1 52.8 -69.7 -38.8 -23.8 0.7 -31.0 32 32 A K H X S+ 0 0 36 -4,-2.3 4,-2.8 -5,-0.3 -2,-0.2 0.975 112.5 44.3 -60.7 -50.7 -25.0 -1.2 -34.0 33 33 A V H X S+ 0 0 20 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.950 110.8 55.0 -57.0 -46.2 -26.1 2.0 -35.7 34 34 A A H X>S+ 0 0 0 -4,-2.5 5,-2.5 -5,-0.2 4,-0.6 0.948 110.0 45.4 -52.9 -51.0 -22.9 3.7 -34.8 35 35 A I H ><5S+ 0 0 0 -4,-2.6 3,-1.0 1,-0.2 -1,-0.2 0.907 110.1 56.8 -59.4 -42.4 -20.8 0.9 -36.4 36 36 A D H 3<5S+ 0 0 85 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.902 110.2 42.7 -57.7 -39.6 -23.0 1.0 -39.4 37 37 A V H 3<5S- 0 0 59 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.436 132.4 -79.4 -94.8 6.1 -22.4 4.7 -40.1 38 38 A G T <<5S+ 0 0 21 -3,-1.0 -3,-0.2 -4,-0.6 2,-0.2 0.361 76.1 140.4 128.0 -8.1 -18.7 4.6 -39.5 39 39 A Y < + 0 0 0 -5,-2.5 -1,-0.3 -6,-0.2 -23,-0.1 -0.479 12.4 168.1 -71.0 138.3 -17.8 4.6 -35.8 40 40 A R + 0 0 69 -25,-0.5 33,-3.9 -2,-0.2 2,-0.4 0.491 59.6 69.9-120.5 -10.6 -14.8 2.4 -35.0 41 41 A H E -ce 16 73B 0 -26,-0.6 -24,-2.3 31,-0.2 2,-0.4 -0.935 57.4-175.2-114.9 127.8 -14.1 3.6 -31.4 42 42 A I E -ce 17 74B 0 31,-1.8 33,-2.4 -2,-0.4 2,-0.6 -0.993 15.7-146.7-125.0 126.1 -16.4 2.9 -28.6 43 43 A D E +ce 18 75B 3 -26,-3.0 -24,-0.6 -2,-0.4 2,-0.2 -0.921 31.0 166.8 -99.1 116.1 -15.8 4.4 -25.1 44 44 A C - 0 0 0 31,-2.5 2,-0.3 -2,-0.6 3,-0.1 -0.670 18.2-172.6-117.4 169.2 -17.0 2.0 -22.4 45 45 A A > - 0 0 0 -2,-0.2 3,-1.4 31,-0.2 5,-0.5 -0.897 32.5-127.7-161.6 146.7 -16.6 1.5 -18.6 46 46 A H G > S+ 0 0 32 31,-1.1 3,-2.2 -2,-0.3 5,-0.2 0.893 110.7 60.5 -55.7 -38.9 -17.6 -1.2 -16.0 47 47 A V G 3 S+ 0 0 22 1,-0.3 -1,-0.3 30,-0.3 74,-0.1 0.697 88.1 71.5 -70.8 -11.7 -19.3 1.5 -14.0 48 48 A Y G < S- 0 0 32 -3,-1.4 -1,-0.3 1,-0.1 -27,-0.2 0.577 93.7-143.5 -79.4 -7.9 -21.7 2.3 -16.9 49 49 A Q S < S+ 0 0 142 -3,-2.2 -2,-0.1 -4,-0.2 -3,-0.1 0.723 77.9 88.6 56.7 28.8 -23.4 -1.0 -16.1 50 50 A N > + 0 0 0 -5,-0.5 4,-2.1 -4,-0.1 5,-0.2 0.157 40.4 112.0-137.3 16.5 -24.0 -1.6 -19.8 51 51 A E H > S+ 0 0 5 1,-0.2 4,-2.6 -5,-0.2 5,-0.2 0.886 77.2 58.5 -71.0 -34.1 -20.9 -3.4 -21.1 52 52 A N H > S+ 0 0 71 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.942 109.0 45.1 -45.2 -52.6 -22.9 -6.6 -21.7 53 53 A E H > S+ 0 0 56 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.881 111.8 50.6 -72.9 -35.3 -25.2 -4.8 -24.1 54 54 A V H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.929 109.9 52.2 -58.2 -43.3 -22.4 -3.0 -25.9 55 55 A G H X S+ 0 0 0 -4,-2.6 4,-2.8 43,-0.2 -2,-0.2 0.889 103.4 58.3 -63.9 -37.1 -20.7 -6.4 -26.3 56 56 A V H X S+ 0 0 53 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.932 107.9 46.0 -54.5 -48.2 -23.9 -7.8 -27.8 57 57 A A H X S+ 0 0 0 -4,-1.5 4,-2.4 2,-0.2 5,-0.2 0.897 112.0 49.8 -65.6 -44.0 -23.8 -5.2 -30.5 58 58 A I H X S+ 0 0 2 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.965 110.8 50.4 -61.1 -46.0 -20.2 -5.7 -31.3 59 59 A Q H X S+ 0 0 74 -4,-2.8 4,-2.7 2,-0.2 -2,-0.2 0.919 109.0 51.8 -60.0 -42.2 -20.6 -9.4 -31.5 60 60 A E H X S+ 0 0 54 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.966 112.0 45.2 -62.5 -47.0 -23.6 -9.1 -33.9 61 61 A K H X>S+ 0 0 12 -4,-2.4 5,-2.0 2,-0.2 6,-0.9 0.864 111.7 52.2 -67.6 -31.7 -21.6 -6.8 -36.3 62 62 A L H ><5S+ 0 0 53 -4,-2.5 3,-1.3 -5,-0.2 -1,-0.2 0.978 112.9 45.6 -61.6 -49.9 -18.5 -9.0 -36.2 63 63 A R H 3<5S+ 0 0 171 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.818 109.0 54.9 -63.4 -32.5 -20.7 -12.0 -37.1 64 64 A E H 3<5S- 0 0 93 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.590 111.5-122.8 -70.6 -17.1 -22.5 -10.0 -39.8 65 65 A Q T <<5S+ 0 0 174 -3,-1.3 -3,-0.2 -4,-0.7 -2,-0.1 0.779 74.5 129.7 74.8 30.2 -19.1 -9.2 -41.3 66 66 A V S - 0 0 103 -2,-0.3 3,-1.2 -3,-0.1 4,-0.4 -0.756 31.2-114.8-100.1 153.3 -13.3 -7.0 -38.3 69 69 A R G > S+ 0 0 25 -2,-0.3 3,-1.8 1,-0.2 -1,-0.1 0.879 114.6 59.9 -58.7 -38.3 -12.1 -6.9 -34.7 70 70 A E G 3 S+ 0 0 122 1,-0.3 -1,-0.2 3,-0.1 -3,-0.0 0.697 101.1 56.8 -63.7 -22.4 -8.8 -5.3 -35.7 71 71 A E G < S+ 0 0 79 -3,-1.2 -1,-0.3 2,-0.0 2,-0.3 0.582 93.9 83.9 -77.7 -16.8 -10.7 -2.4 -37.2 72 72 A L < - 0 0 2 -3,-1.8 2,-0.5 -4,-0.4 -31,-0.2 -0.663 62.2-155.8 -94.3 147.0 -12.5 -1.6 -33.8 73 73 A F E -e 41 0B 8 -33,-3.9 -31,-1.8 -2,-0.3 2,-0.5 -0.922 18.4-174.7-124.2 99.9 -11.0 0.5 -31.1 74 74 A I E -e 42 0B 0 -2,-0.5 31,-1.7 -33,-0.2 32,-1.5 -0.879 1.4-170.9-105.8 125.6 -12.6 -0.5 -27.8 75 75 A V E +ef 43 106B 0 -33,-2.4 -31,-2.5 -2,-0.5 2,-0.3 -0.942 8.5 169.4-114.8 133.2 -11.8 1.4 -24.6 76 76 A S E - f 0 107B 0 30,-2.0 32,-2.3 -2,-0.4 2,-0.4 -0.796 19.5-134.7-134.2-178.9 -12.8 0.5 -21.1 77 77 A K E - f 0 108B 0 -2,-0.3 -31,-1.1 30,-0.3 2,-0.6 -0.998 15.5-120.6-143.9 135.8 -11.9 1.8 -17.6 78 78 A L E - 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0 0 18 -5,-2.1 -1,-0.2 -6,-0.2 -2,-0.1 -0.792 58.9-148.3-117.1 157.1 -13.7 -9.6 -26.3 102 102 A D S S+ 0 0 123 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.525 85.6 17.4-105.6 -5.3 -10.3 -11.2 -25.7 103 103 A Y - 0 0 44 -7,-0.1 2,-0.4 3,-0.0 -1,-0.3 -0.988 64.6-138.6-150.8 158.2 -8.5 -7.8 -25.7 104 104 A L B -k 153 0C 0 48,-1.7 50,-2.5 -2,-0.3 51,-0.3 -0.909 13.7-142.7-104.9 146.2 -9.2 -4.1 -25.2 105 105 A D S S+ 0 0 6 -31,-1.7 2,-0.3 -2,-0.4 -30,-0.2 0.858 88.7 10.8 -73.9 -30.9 -7.4 -1.6 -27.4 106 106 A L E -f 75 0B 0 -32,-1.5 -30,-2.0 48,-0.2 2,-0.4 -0.988 62.2-169.3-149.7 132.7 -7.1 0.8 -24.4 107 107 A Y E -fg 76 156B 1 48,-1.9 50,-2.0 -2,-0.3 2,-0.4 -0.995 15.3-164.4-126.5 128.2 -7.8 0.5 -20.7 108 108 A L E -fg 77 157B 0 -32,-2.3 -30,-3.0 -2,-0.4 2,-0.8 -0.844 30.1-119.7-114.3 147.0 -7.8 3.5 -18.4 109 109 A I E -fg 78 158B 1 48,-2.0 50,-1.2 -2,-0.4 -30,-0.1 -0.730 34.5-149.0 -74.5 116.2 -7.7 4.1 -14.8 110 110 A H S S- 0 0 11 -32,-1.8 -1,-0.2 -2,-0.8 -31,-0.1 0.895 70.8 -2.4 -61.8 -43.7 -11.1 5.8 -14.6 111 111 A W - 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