==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 07-JUL-09 3I6Q . COMPND 2 MOLECULE: PUTATIVE LEUCOANTHOCYANIDIN REDUCTASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: VITIS VINIFERA; . AUTHOR C.MAUGE,M.GARGOURI,B.L.D'ESTAINTOT,T.GRANIER,B.GALLOIS . 290 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13261.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 205 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 23 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 32.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.4 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 1 1 0 0 1 1 1 2 3 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 2 5 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 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 3 1 0 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 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 11 A G 0 0 61 0, 0.0 2,-0.3 0, 0.0 63,-0.1 0.000 360.0 360.0 360.0 139.8 26.3 6.1 22.3 2 12 A R - 0 0 90 61,-0.5 64,-2.5 23,-0.1 63,-2.2 -0.661 360.0-149.2 -81.9 133.1 23.8 8.4 24.0 3 13 A V E -ab 27 66A 0 23,-2.9 25,-3.6 -2,-0.3 2,-0.5 -0.877 10.2-165.2-108.8 130.9 20.2 7.8 22.9 4 14 A L E -ab 28 67A 2 62,-2.6 64,-2.6 -2,-0.4 2,-0.5 -0.979 9.1-164.3-110.3 125.0 17.4 10.4 22.8 5 15 A I E -ab 29 68A 0 23,-3.0 25,-2.3 -2,-0.5 2,-0.5 -0.942 3.5-161.1-110.5 127.1 13.9 9.0 22.5 6 16 A A E S+ab 30 69A 4 62,-2.5 64,-3.4 -2,-0.5 65,-0.1 -0.939 79.6 24.1-105.2 126.8 11.0 11.3 21.5 7 17 A G S > S+ 0 0 25 -2,-0.5 3,-1.6 23,-0.5 6,-0.4 0.733 70.5 152.7 91.5 29.4 7.6 10.0 22.4 8 18 A A T 3 S+ 0 0 10 -3,-0.4 9,-0.2 22,-0.4 10,-0.1 0.652 71.0 54.5 -69.2 -17.5 8.7 7.8 25.2 9 19 A T T 3 S+ 0 0 113 4,-0.1 -1,-0.3 5,-0.1 22,-0.0 0.456 92.8 101.1 -91.0 -1.1 5.3 8.0 27.0 10 20 A G S <> S- 0 0 28 -3,-1.6 4,-1.7 1,-0.1 5,-0.2 -0.078 91.8 -98.1 -73.2 177.0 3.5 6.8 23.8 11 21 A F H > S+ 0 0 138 2,-0.2 4,-0.7 1,-0.2 -1,-0.1 0.976 123.5 25.7 -63.4 -57.6 2.3 3.3 23.2 12 22 A I H >> S+ 0 0 35 58,-0.2 4,-1.9 1,-0.2 3,-0.6 0.898 118.1 62.6 -69.4 -43.1 5.3 2.2 21.1 13 23 A G H 3> S+ 0 0 0 -6,-0.4 4,-3.3 57,-0.4 5,-0.2 0.809 95.7 58.7 -55.8 -38.2 7.7 4.6 22.8 14 24 A Q H 3X S+ 0 0 77 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.903 107.9 46.4 -58.6 -43.4 7.3 3.1 26.3 15 25 A F H S+ 0 0 0 -4,-1.9 5,-2.0 1,-0.2 -1,-0.2 0.915 110.2 45.9 -63.2 -45.7 17.0 1.0 25.9 21 31 A L H ><5S+ 0 0 20 -4,-1.7 3,-1.5 1,-0.2 -2,-0.2 0.871 109.7 54.5 -64.3 -40.4 17.3 1.3 29.7 22 32 A D H 3<5S+ 0 0 90 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.807 103.9 56.2 -61.3 -32.4 17.4 -2.5 30.1 23 33 A A T 3<5S- 0 0 55 -4,-1.5 -1,-0.3 -3,-0.1 -2,-0.2 0.331 116.4-116.0 -84.7 5.9 20.3 -2.7 27.6 24 34 A H T < 5 + 0 0 175 -3,-1.5 -3,-0.2 1,-0.2 -2,-0.1 0.712 63.7 150.8 64.8 25.5 22.3 -0.3 29.8 25 35 A R < - 0 0 46 -5,-2.0 2,-0.5 1,-0.1 -1,-0.2 -0.660 58.8-106.4 -82.8 138.7 22.3 2.4 27.1 26 36 A P - 0 0 66 0, 0.0 -23,-2.9 0, 0.0 2,-0.5 -0.573 48.7-163.9 -63.3 116.6 22.5 6.0 28.3 27 37 A T E -a 3 0A 4 -2,-0.5 16,-2.2 14,-0.2 2,-0.5 -0.929 18.9-170.1-118.3 127.4 18.9 7.1 27.6 28 38 A Y E -ac 4 43A 15 -25,-3.6 -23,-3.0 -2,-0.5 2,-0.6 -0.939 11.3-157.3-109.9 130.6 17.5 10.6 27.3 29 39 A I E -ac 5 44A 17 14,-2.7 16,-1.3 -2,-0.5 2,-0.2 -0.937 12.9-133.9-118.9 116.6 13.7 11.0 27.2 30 40 A L E -ac 6 45A 25 -25,-2.3 -23,-0.5 -2,-0.6 2,-0.4 -0.437 20.6-159.0 -71.2 131.5 12.2 14.1 25.7 31 41 A A E c 0 46A 27 14,-3.0 16,-2.1 -2,-0.2 -1,-0.0 -0.942 360.0 360.0-119.5 132.3 9.3 15.7 27.7 32 42 A R 0 0 192 -2,-0.4 16,-0.1 14,-0.2 14,-0.0 -0.500 360.0 360.0 -69.7 360.0 6.6 18.1 26.4 33 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 34 54 A F > 0 0 76 0, 0.0 4,-1.9 0, 0.0 8,-0.1 0.000 360.0 360.0 360.0 -49.7 7.7 8.0 33.3 35 55 A K H > + 0 0 45 2,-0.2 4,-2.7 3,-0.1 5,-0.2 0.871 360.0 50.4 -69.5 -43.1 8.4 7.7 37.0 36 56 A A H > S+ 0 0 76 2,-0.2 4,-1.1 1,-0.2 -1,-0.1 0.871 110.0 50.2 -60.3 -40.3 9.1 4.1 36.1 37 57 A L H 4>S+ 0 0 16 2,-0.2 5,-1.7 1,-0.2 3,-0.5 0.952 111.5 47.7 -59.5 -51.5 11.4 5.3 33.4 38 58 A E H ><5S+ 0 0 106 -4,-1.9 3,-1.3 1,-0.3 -2,-0.2 0.882 108.8 52.7 -62.4 -43.0 13.2 7.7 35.8 39 59 A D H 3<5S+ 0 0 151 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.791 106.9 55.6 -58.6 -31.3 13.7 5.0 38.5 40 60 A K T 3<5S- 0 0 109 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.489 133.4 -87.4 -85.5 -4.5 15.2 2.8 35.8 41 61 A G T < 5S+ 0 0 52 -3,-1.3 -14,-0.2 -4,-0.4 -3,-0.2 0.421 71.6 151.9 121.4 1.1 17.8 5.5 34.9 42 62 A A < - 0 0 7 -5,-1.7 2,-0.5 -16,-0.1 -1,-0.2 -0.318 35.7-142.4 -68.9 141.9 16.3 7.9 32.3 43 63 A I E -c 28 0A 82 -16,-2.2 -14,-2.7 -2,-0.0 2,-0.5 -0.921 17.9-142.6-100.9 124.3 17.4 11.5 32.0 44 64 A I E -c 29 0A 43 -2,-0.5 2,-0.3 -16,-0.2 -14,-0.2 -0.770 20.3-179.5 -94.4 126.7 14.5 13.9 31.2 45 65 A V E -c 30 0A 15 -16,-1.3 -14,-3.0 -2,-0.5 2,-0.4 -0.926 22.9-121.2-123.2 151.8 15.1 16.8 28.8 46 66 A Y E +c 31 0A 172 -2,-0.3 2,-0.3 -16,-0.2 -14,-0.2 -0.794 53.8 73.7-109.5 130.8 12.5 19.4 27.8 47 67 A G - 0 0 14 -16,-2.1 2,-0.4 -2,-0.4 -2,-0.1 -0.943 61.5 -96.6 160.7-179.2 11.3 20.3 24.3 48 68 A L > - 0 0 65 -2,-0.3 3,-2.0 3,-0.1 7,-0.2 -0.987 25.6-131.4-131.7 136.3 9.2 19.5 21.2 49 69 A I T 3 S+ 0 0 11 -2,-0.4 6,-0.1 1,-0.3 -1,-0.1 0.725 103.1 66.1 -66.3 -20.4 10.6 17.9 18.1 50 70 A N T 3 S+ 0 0 70 31,-0.1 2,-0.8 1,-0.1 -1,-0.3 0.440 82.5 83.2 -78.6 -4.0 8.9 20.5 15.8 51 71 A E <> - 0 0 95 -3,-2.0 4,-1.9 1,-0.2 5,-0.2 -0.854 64.2-167.7-102.4 98.4 11.1 23.4 17.2 52 72 A Q H > S+ 0 0 74 -2,-0.8 4,-2.4 1,-0.2 3,-0.3 0.915 80.8 46.0 -56.1 -56.4 14.3 23.2 15.2 53 73 A E H > S+ 0 0 166 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.883 112.0 52.6 -55.3 -44.4 16.6 25.5 17.3 54 74 A A H > S+ 0 0 29 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.876 110.5 48.1 -60.3 -39.9 15.5 24.0 20.6 55 75 A M H X S+ 0 0 1 -4,-1.9 4,-2.8 -3,-0.3 5,-0.2 0.896 107.1 55.2 -68.2 -41.7 16.4 20.5 19.2 56 76 A E H X S+ 0 0 50 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.885 107.9 51.2 -57.0 -39.5 19.8 21.6 17.9 57 77 A K H X S+ 0 0 123 -4,-1.8 4,-3.4 -5,-0.2 5,-0.3 0.950 112.1 44.8 -61.9 -51.5 20.6 22.8 21.5 58 78 A I H X S+ 0 0 15 -4,-1.7 4,-2.5 1,-0.2 6,-0.3 0.914 112.4 50.6 -60.0 -48.8 19.6 19.5 23.1 59 79 A L H <>S+ 0 0 2 -4,-2.8 5,-1.8 1,-0.2 -1,-0.2 0.868 118.3 40.4 -59.9 -36.5 21.4 17.4 20.6 60 80 A K H ><5S+ 0 0 98 -4,-1.8 3,-0.7 -5,-0.2 -2,-0.2 0.929 116.3 46.3 -75.3 -51.6 24.6 19.5 21.1 61 81 A E H 3<5S+ 0 0 89 -4,-3.4 -3,-0.2 1,-0.2 -2,-0.2 0.894 120.3 38.8 -64.8 -41.3 24.5 20.0 24.9 62 82 A H T 3<5S- 0 0 53 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.401 104.4-127.0 -93.7 4.6 23.8 16.4 25.7 63 83 A E T < 5 - 0 0 130 -3,-0.7 -61,-0.5 -4,-0.2 -3,-0.2 0.912 34.9-163.5 53.5 50.3 26.1 15.0 22.9 64 84 A I < + 0 0 1 -5,-1.8 -1,-0.2 -6,-0.3 -61,-0.2 -0.439 23.0 174.6 -69.8 132.8 23.4 12.8 21.4 65 85 A D + 0 0 38 -63,-2.2 28,-2.7 1,-0.3 29,-1.2 0.754 67.8 35.2-103.9 -36.3 24.5 10.0 19.1 66 86 A I E -bd 3 94A 6 -64,-2.5 -62,-2.6 27,-0.2 2,-0.4 -0.983 62.8-166.8-129.5 129.4 21.3 8.1 18.4 67 87 A V E -bd 4 95A 1 27,-2.3 29,-2.4 -2,-0.4 2,-0.4 -0.964 3.2-174.4-118.6 131.6 17.8 9.6 18.0 68 88 A V E -bd 5 96A 0 -64,-2.6 -62,-2.5 -2,-0.4 2,-0.5 -0.984 7.7-160.7-127.3 119.0 14.6 7.5 17.9 69 89 A S E +b 6 0A 0 27,-2.8 30,-0.3 -2,-0.4 -62,-0.2 -0.868 18.8 169.1-101.3 126.6 11.3 9.1 17.2 70 90 A T + 0 0 13 -64,-3.4 -57,-0.4 -2,-0.5 -58,-0.2 -0.068 24.4 151.3-122.7 34.3 8.0 7.4 18.3 71 91 A V - 0 0 24 1,-0.1 -2,-0.0 -65,-0.1 5,-0.0 -0.255 48.3 -96.6 -63.2 153.6 5.6 10.3 17.7 72 92 A G > - 0 0 30 1,-0.1 3,-2.8 3,-0.1 4,-0.2 -0.132 33.3 -94.3 -79.3 170.7 2.0 9.3 16.7 73 93 A G G > S+ 0 0 28 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.741 123.8 52.7 -51.3 -30.6 0.3 8.9 13.4 74 94 A E G 3 S+ 0 0 147 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.435 109.3 49.0 -85.2 -3.4 -1.1 12.5 13.6 75 95 A S G X + 0 0 29 -3,-2.8 3,-1.4 1,-0.1 4,-0.3 0.116 68.4 118.4-123.8 19.3 2.3 14.1 14.3 76 96 A I G X S+ 0 0 0 -3,-0.6 3,-1.8 1,-0.3 22,-0.1 0.910 76.2 52.8 -60.0 -44.7 4.5 12.5 11.5 77 97 A L G > S+ 0 0 69 1,-0.3 3,-1.4 2,-0.2 4,-0.4 0.608 88.0 79.4 -71.3 -8.3 5.3 15.9 9.9 78 98 A D G <> S+ 0 0 67 -3,-1.4 4,-0.6 1,-0.2 3,-0.4 0.684 82.8 69.8 -63.9 -17.0 6.5 17.3 13.3 79 99 A Q H <> S+ 0 0 1 -3,-1.8 4,-2.2 -4,-0.3 -1,-0.2 0.614 75.5 81.7 -78.0 -12.9 9.7 15.3 12.4 80 100 A I H <> S+ 0 0 42 -3,-1.4 4,-1.9 1,-0.2 -1,-0.2 0.937 95.3 43.3 -58.0 -47.6 10.6 17.7 9.6 81 101 A A H > S+ 0 0 19 -3,-0.4 4,-2.0 -4,-0.4 -1,-0.2 0.809 110.6 57.0 -69.3 -30.0 12.1 20.3 12.0 82 102 A L H X S+ 0 0 1 -4,-0.6 4,-2.0 2,-0.2 -1,-0.2 0.882 106.6 49.4 -64.6 -40.9 13.8 17.4 13.9 83 103 A V H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.909 110.1 49.3 -67.0 -44.3 15.6 16.3 10.6 84 104 A K H X S+ 0 0 60 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.917 110.9 52.9 -59.0 -40.9 16.8 19.8 9.8 85 105 A A H X S+ 0 0 0 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.887 109.6 46.2 -60.6 -41.5 18.1 20.0 13.4 86 106 A M H X S+ 0 0 1 -4,-2.0 4,-1.9 1,-0.2 6,-0.4 0.874 111.3 52.4 -72.2 -35.3 20.1 16.8 13.1 87 107 A K H < S+ 0 0 123 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.901 108.9 52.3 -63.5 -40.3 21.5 17.9 9.8 88 108 A A H < S+ 0 0 62 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.926 111.6 42.4 -62.2 -47.9 22.6 21.2 11.4 89 109 A V H < S- 0 0 26 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.815 88.4-161.3 -74.8 -30.4 24.5 19.6 14.3 90 110 A G < + 0 0 62 -4,-1.9 -3,-0.1 -5,-0.2 -1,-0.1 0.460 60.3 100.4 72.5 2.6 26.0 17.0 12.0 91 111 A T + 0 0 70 -5,-0.2 2,-0.4 -27,-0.1 -1,-0.1 0.290 43.7 124.5-103.0 9.1 27.0 14.6 14.8 92 112 A I - 0 0 12 -6,-0.4 -26,-0.2 1,-0.1 -27,-0.1 -0.579 37.3-171.5 -81.2 127.1 24.1 12.0 14.6 93 113 A K S S+ 0 0 120 -28,-2.7 2,-0.3 -2,-0.4 -27,-0.2 0.674 72.2 1.7 -87.9 -21.7 25.2 8.4 14.1 94 114 A R E -d 66 0A 16 -29,-1.2 -27,-2.3 96,-0.1 2,-0.4 -0.858 55.8-164.0-168.1 133.5 21.7 7.0 13.5 95 115 A F E -de 67 134A 0 38,-2.1 40,-1.7 -2,-0.3 -27,-0.2 -0.984 2.2-168.0-117.4 129.1 18.1 8.3 13.3 96 116 A L E -d 68 0A 1 -29,-2.4 -27,-2.8 -2,-0.4 40,-0.1 -0.963 18.6-155.3-110.7 107.0 15.1 5.9 13.5 97 117 A P - 0 0 2 0, 0.0 2,-1.4 0, 0.0 40,-0.3 -0.155 40.1 -74.6 -66.6 178.3 12.0 7.9 12.4 98 118 A S S S+ 0 0 10 1,-0.2 -28,-0.1 -22,-0.1 -19,-0.1 -0.642 86.8 122.3 -77.1 92.3 8.5 7.0 13.5 99 119 A E + 0 0 3 -2,-1.4 3,-0.2 -30,-0.3 -1,-0.2 0.744 13.3 144.7-113.8 -73.7 7.9 4.0 11.4 100 120 A F + 0 0 22 37,-0.4 38,-0.2 -3,-0.3 2,-0.1 0.610 63.3 53.2 48.0 34.4 7.1 0.9 13.5 101 121 A G S S- 0 0 14 36,-0.9 39,-2.1 1,-0.4 -1,-0.2 -0.423 96.5 -11.7-155.3-125.9 4.6 -0.7 11.0 102 122 A H S S- 0 0 12 -3,-0.2 2,-1.1 37,-0.2 -1,-0.4 -0.276 75.4 -84.9 -84.5 173.7 4.6 -1.8 7.4 103 123 A D >> - 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