==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 24-FEB-11 2YAU . COMPND 2 MOLECULE: TRYPANOTHIONE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA INFANTUM; . AUTHOR P.BAIOCCO,A.ILARI,G.COLOTTI . 976 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38085.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 685 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 80 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 140 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 87 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 105 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 218 22.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.6 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 6 1 0 2 0 0 0 0 4 3 1 2 0 0 0 1 1 0 0 0 0 2 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 3 4 7 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 . 6 1 5 6 6 1 1 2 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 . 2 4 0 2 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 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 M 0 0 179 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -52.5 -25.9 -80.1 -26.2 2 2 A S - 0 0 117 1,-0.1 4,-0.0 2,-0.0 2,-0.0 0.870 360.0-173.2 54.8 43.9 -26.4 -76.9 -28.2 3 3 A R - 0 0 64 1,-0.1 151,-0.2 2,-0.1 -1,-0.1 -0.335 32.2-108.5 -67.2 151.0 -29.1 -75.5 -26.0 4 4 A A S S+ 0 0 56 149,-0.1 2,-0.4 1,-0.1 149,-0.2 0.893 97.7 29.0 -43.3 -65.8 -30.8 -72.4 -27.3 5 5 A Y E -a 153 0A 57 147,-3.9 149,-1.5 1,-0.1 150,-0.3 -0.876 64.9-149.9-105.7 131.6 -29.6 -69.7 -24.8 6 6 A D E S+ 0 0 45 24,-1.1 149,-2.9 -2,-0.4 2,-0.4 0.946 84.1 16.6 -66.3 -42.8 -26.2 -69.9 -23.1 7 7 A L E -ab 155 31A 0 23,-1.9 25,-2.5 147,-0.2 2,-0.5 -0.991 57.1-169.0-136.1 127.8 -27.4 -68.0 -20.1 8 8 A V E -ab 156 32A 0 147,-2.5 149,-2.7 -2,-0.4 2,-0.6 -0.987 14.1-163.5-109.6 122.3 -30.7 -67.1 -18.7 9 9 A V E -ab 157 33A 0 23,-2.0 25,-1.9 -2,-0.5 2,-1.2 -0.930 14.1-142.7-102.5 120.7 -30.5 -64.6 -15.8 10 10 A L E S+ab 158 34A 5 147,-2.9 149,-2.1 -2,-0.6 25,-0.1 -0.739 78.5 17.5 -79.9 99.4 -33.6 -64.3 -13.7 11 11 A G S S- 0 0 9 23,-2.2 2,-2.5 -2,-1.2 24,-0.2 0.484 73.4-119.2 107.4 118.3 -33.5 -60.6 -13.0 12 12 A A + 0 0 0 4,-0.2 37,-1.7 21,-0.1 35,-0.1 -0.472 59.0 167.2 -78.2 65.4 -31.8 -57.6 -14.6 13 13 A G >> - 0 0 11 -2,-2.5 4,-3.4 37,-0.1 5,-0.6 -0.294 58.0-102.1 -79.8 165.1 -30.1 -56.9 -11.4 14 14 A S H >5S+ 0 0 24 1,-0.2 4,-0.9 2,-0.2 -1,-0.1 0.895 135.2 29.5 -48.6 -40.7 -27.1 -54.6 -10.7 15 15 A G H >5S+ 0 0 4 2,-0.2 4,-3.1 144,-0.1 5,-0.3 0.839 119.1 56.3 -84.2 -41.7 -25.3 -58.0 -10.7 16 16 A G H >5S+ 0 0 0 143,-0.3 4,-3.3 2,-0.2 -2,-0.2 0.967 112.5 41.1 -53.8 -59.4 -27.7 -59.7 -13.1 17 17 A L H X5S+ 0 0 9 -4,-3.4 4,-3.5 2,-0.2 5,-0.4 0.942 113.9 53.6 -53.4 -54.0 -27.2 -57.1 -15.9 18 18 A E H XS+ 0 0 31 -4,-2.5 4,-2.2 -5,-0.4 5,-0.8 0.934 108.8 46.8 -55.4 -53.9 -20.4 -59.3 -19.7 23 23 A A H X5S+ 0 0 0 -4,-2.4 6,-1.1 1,-0.2 4,-1.0 0.912 115.4 46.6 -56.5 -45.9 -21.1 -62.8 -21.1 24 24 A A H <5S+ 0 0 2 -4,-2.2 -1,-0.2 4,-0.2 -2,-0.2 0.860 123.4 30.9 -66.6 -38.7 -22.7 -61.3 -24.3 25 25 A V H <5S+ 0 0 62 -4,-2.3 -2,-0.2 -5,-0.2 -3,-0.2 0.942 127.1 33.9 -90.0 -56.3 -20.0 -58.8 -25.0 26 26 A T H <5S+ 0 0 84 -4,-2.2 -3,-0.2 -5,-0.3 -2,-0.1 0.741 138.8 21.3 -75.8 -23.3 -16.7 -60.2 -23.8 27 27 A H S < - 0 0 1 3,-0.3 3,-1.1 -35,-0.1 2,-0.7 -0.804 49.4 -31.6-154.0-169.0 -37.4 -53.2 -13.0 48 48 A L T 3 S+ 0 0 4 -11,-1.1 -8,-0.1 -10,-0.4 -35,-0.1 -0.570 124.7 43.1 -58.1 108.5 -34.8 -53.6 -15.7 49 49 A G T 3 S- 0 0 0 -37,-1.7 -1,-0.2 -2,-0.7 2,-0.2 -0.247 111.8 -85.3 145.3 -51.5 -31.8 -52.1 -13.8 50 50 A G <> - 0 0 4 -3,-1.1 4,-2.2 -37,-0.2 5,-0.5 -0.583 40.6 -78.9 133.1 164.9 -31.9 -53.5 -10.3 51 51 A T T 4 S+ 0 0 35 1,-0.2 4,-0.1 -2,-0.2 -1,-0.1 0.582 132.7 41.7 -74.0 -9.0 -33.5 -52.9 -6.9 52 52 A C T > S+ 0 0 18 4,-0.2 6,-2.1 3,-0.1 4,-0.6 0.696 112.0 50.8-106.7 -26.2 -30.9 -50.2 -6.4 53 53 A V T 4 S+ 0 0 18 4,-0.2 -2,-0.2 2,-0.1 53,-0.1 0.901 127.9 24.0 -70.6 -38.7 -30.9 -48.6 -9.9 54 54 A N T < S+ 0 0 0 -4,-2.2 -3,-0.2 -7,-0.1 -2,-0.1 0.889 143.9 9.4 -97.8 -48.4 -34.7 -48.3 -9.7 55 55 A V T 4 S+ 0 0 4 -5,-0.5 -2,-0.1 -4,-0.1 2,-0.1 -0.181 125.5 39.7-129.6 41.7 -35.8 -48.2 -6.0 56 56 A G S X S+ 0 0 15 -4,-0.6 4,-2.8 -6,-0.1 5,-0.3 -0.353 106.7 10.5-150.7-129.2 -32.5 -47.9 -4.2 57 57 A C H > S+ 0 0 16 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.696 123.8 47.6 -43.5 -38.2 -29.1 -46.2 -4.5 58 58 A V H > S+ 0 0 14 -6,-2.1 4,-2.4 2,-0.2 5,-0.2 0.998 119.8 31.6 -69.3 -73.7 -30.1 -43.8 -7.3 59 59 A P H > S+ 0 0 0 0, 0.0 4,-1.9 0, 0.0 -2,-0.2 0.820 120.8 57.2 -53.7 -32.8 -33.5 -42.3 -6.1 60 60 A K H X S+ 0 0 20 -4,-2.8 4,-2.7 -8,-0.2 3,-0.2 0.994 108.7 42.2 -58.0 -64.4 -32.3 -42.7 -2.6 61 61 A K H X S+ 0 0 33 -4,-2.1 4,-3.2 -5,-0.3 5,-0.3 0.880 110.9 55.4 -57.8 -45.4 -29.2 -40.5 -3.0 62 62 A L H X S+ 0 0 1 -4,-2.4 4,-2.2 1,-0.2 -1,-0.3 0.947 113.0 43.5 -48.1 -52.1 -30.9 -37.9 -5.1 63 63 A M H X S+ 0 0 0 -4,-1.9 4,-2.9 -3,-0.2 -2,-0.2 0.905 112.2 51.4 -64.1 -43.6 -33.4 -37.5 -2.2 64 64 A V H X S+ 0 0 9 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.890 110.6 50.3 -58.3 -39.7 -30.7 -37.6 0.4 65 65 A T H X S+ 0 0 10 -4,-3.2 4,-0.8 -5,-0.2 -2,-0.2 0.886 111.0 49.6 -65.4 -39.9 -28.9 -34.8 -1.5 66 66 A G H >< S+ 0 0 0 -4,-2.2 3,-0.8 -5,-0.3 4,-0.4 0.925 111.3 47.4 -62.2 -47.7 -32.2 -32.9 -1.7 67 67 A A H >X S+ 0 0 0 -4,-2.9 3,-1.2 1,-0.2 4,-0.5 0.817 102.0 66.1 -64.6 -32.9 -32.8 -33.2 2.1 68 68 A Q H >X S+ 0 0 45 -4,-1.9 4,-1.7 1,-0.2 3,-0.8 0.829 86.8 70.5 -56.7 -34.9 -29.2 -32.2 2.8 69 69 A Y H S+ 0 0 35 -3,-1.2 4,-1.7 -4,-0.4 -1,-0.2 0.927 105.2 39.3 -52.7 -53.5 -32.1 -27.9 4.4 71 71 A D H < S+ 0 0 106 -4,-1.7 3,-0.7 -3,-0.3 4,-0.4 0.920 114.7 52.3 -64.7 -43.6 -29.6 -22.5 7.2 75 75 A E H >< S+ 0 0 2 -4,-3.1 3,-1.4 1,-0.2 4,-0.4 0.871 97.2 64.7 -62.0 -43.8 -25.8 -22.8 7.5 76 76 A S H ><>S+ 0 0 0 -4,-1.8 3,-2.6 1,-0.3 5,-1.5 0.792 86.6 72.5 -53.6 -35.9 -25.0 -20.4 4.6 77 77 A G G X<5S+ 0 0 20 -4,-0.7 3,-1.9 -3,-0.7 -1,-0.3 0.852 92.2 55.4 -49.3 -43.4 -26.6 -17.5 6.6 78 78 A G G < 5S+ 0 0 32 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.644 101.9 59.9 -64.3 -16.5 -23.6 -17.5 8.9 79 79 A F G < 5S- 0 0 0 -3,-2.6 -1,-0.3 -4,-0.4 -2,-0.2 0.163 132.4 -92.8 -95.8 14.6 -21.5 -17.1 5.8 80 80 A G T < 5S+ 0 0 0 -3,-1.9 500,-2.8 503,-0.2 2,-1.4 0.601 84.1 138.3 86.1 13.9 -23.3 -13.8 4.9 81 81 A W < - 0 0 5 -5,-1.5 2,-0.3 498,-0.2 -1,-0.2 -0.617 33.5-173.8 -91.0 76.5 -25.9 -15.4 2.8 82 82 A E + 0 0 103 -2,-1.4 2,-0.2 496,-0.3 496,-0.0 -0.544 17.7 144.7 -76.3 132.7 -28.9 -13.5 4.0 83 83 A M - 0 0 31 -2,-0.3 2,-1.6 494,-0.0 3,-0.1 -0.776 62.6 -55.8-146.0-172.2 -32.2 -14.7 2.6 84 84 A D + 0 0 41 -2,-0.2 4,-0.3 489,-0.2 489,-0.1 -0.659 51.3 176.3 -76.1 87.2 -35.9 -15.1 3.4 85 85 A R + 0 0 99 -2,-1.6 2,-2.1 1,-0.1 3,-0.2 0.593 34.4 131.9 -63.9 -8.5 -35.3 -17.3 6.5 86 86 A E S S- 0 0 151 1,-0.2 -1,-0.1 -3,-0.1 -2,-0.1 -0.237 88.0 -80.7 -66.4 74.8 -39.0 -17.2 6.9 87 87 A S + 0 0 99 -2,-2.1 2,-0.4 1,-0.2 -1,-0.2 0.742 68.1 174.1 39.8 43.2 -39.9 -20.9 7.5 88 88 A L - 0 0 43 -4,-0.3 -1,-0.2 -3,-0.2 484,-0.0 -0.674 13.8-156.5 -80.6 130.9 -39.9 -21.8 3.8 89 89 A a - 0 0 40 -2,-0.4 482,-0.3 1,-0.1 121,-0.1 -0.643 19.8 -92.6-108.1 163.1 -40.3 -25.6 3.3 90 90 A P - 0 0 20 0, 0.0 2,-0.8 0, 0.0 480,-0.2 -0.308 29.5-122.4 -72.9 157.4 -39.3 -27.9 0.4 91 91 A N > - 0 0 42 478,-2.3 4,-1.0 1,-0.2 3,-0.2 -0.822 22.3-170.5-100.8 95.8 -41.6 -28.8 -2.5 92 92 A W H >> S+ 0 0 6 -2,-0.8 4,-2.0 1,-0.2 3,-1.0 0.871 81.5 58.4 -49.4 -45.3 -41.9 -32.6 -2.5 93 93 A K H 3> S+ 0 0 105 1,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.935 102.2 50.2 -55.4 -55.7 -43.6 -32.7 -5.8 94 94 A T H 3> S+ 0 0 55 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.696 111.2 53.6 -59.4 -19.3 -40.8 -31.0 -7.8 95 95 A L H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 3,-0.8 0.960 107.4 42.8 -65.0 -55.2 -36.4 -37.9 -9.6 100 100 A N H 3X>S+ 0 0 50 -4,-3.2 4,-3.0 1,-0.2 5,-0.5 0.962 110.2 55.8 -56.1 -54.8 -38.6 -39.9 -12.0 101 101 A K H 3<5S+ 0 0 156 -4,-1.6 -1,-0.2 -5,-0.3 4,-0.2 0.674 113.0 45.1 -53.3 -20.4 -37.4 -38.0 -15.1 102 102 A V H X5S+ 0 0 0 -4,-2.6 3,-2.5 2,-0.2 4,-1.3 0.989 115.2 54.3 -68.8 -60.8 -34.5 -42.6 -13.2 104 104 A N H 3X5S+ 0 0 51 -4,-3.0 4,-0.8 1,-0.3 -3,-0.2 0.810 105.7 57.1 -39.4 -38.4 -37.0 -43.1 -16.1 105 105 A S H 3> S-F 134 0B 68 3,-1.1 -1,-0.6 168,-0.1 3,-0.5 -0.827 83.7 -58.6-156.9-164.4 -35.6 -77.9 -14.5 132 132 A A T 3 S+ 0 0 24 -2,-0.2 24,-0.1 1,-0.2 3,-0.1 0.600 132.4 24.6 -66.0 -14.6 -31.9 -77.3 -14.8 133 133 A H T 3 S+ 0 0 50 1,-0.1 20,-3.1 22,-0.1 2,-0.6 0.395 106.3 81.9-131.1 -2.3 -32.0 -76.0 -18.4 134 134 A T E < -FG 131 152B 29 -3,-0.5 -4,-2.3 18,-0.2 -3,-1.1 -0.935 49.5-174.2-119.8 113.2 -35.5 -74.7 -18.8 135 135 A V E -FG 129 151B 0 16,-2.6 16,-3.1 -2,-0.6 2,-0.3 -0.920 13.4-155.5-102.1 126.4 -36.6 -71.2 -17.6 136 136 A V E -FG 128 150B 4 -8,-2.2 -8,-1.6 -2,-0.5 2,-0.5 -0.738 2.8-148.0 -98.6 148.3 -40.3 -70.5 -17.9 137 137 A V E -FG 127 149B 0 12,-2.5 11,-3.2 -2,-0.3 12,-1.2 -0.982 17.3-177.4-119.7 121.8 -41.7 -67.0 -18.1 138 138 A R E -FG 126 147B 29 -12,-2.0 -12,-3.3 -2,-0.5 9,-0.2 -0.851 32.7-133.2-113.8 152.5 -45.1 -66.2 -16.7 139 139 A K S S+ 0 0 127 7,-1.3 2,-0.3 -2,-0.3 8,-0.1 0.633 94.3 38.6 -79.2 -12.8 -47.1 -62.9 -16.7 140 140 A S S S- 0 0 46 2,-0.3 -14,-0.1 6,-0.3 -2,-0.1 -0.914 78.3-126.3-128.6 158.2 -47.9 -63.3 -13.0 141 141 A E S S+ 0 0 86 -2,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.849 91.4 100.1 -64.8 -35.8 -45.8 -64.6 -9.9 142 142 A D S > S- 0 0 80 1,-0.2 3,-1.5 2,-0.1 -2,-0.3 -0.352 73.7-148.7 -45.8 112.7 -48.9 -66.8 -9.6 143 143 A P T 3 S+ 0 0 67 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.428 93.6 67.0 -75.0 2.0 -47.7 -70.2 -11.1 144 144 A H T 3 S+ 0 0 172 2,-0.0 3,-0.1 -6,-0.0 -2,-0.1 0.564 87.5 89.8 -91.1 -13.1 -51.3 -70.7 -12.2 145 145 A S S < S- 0 0 30 -3,-1.5 2,-0.1 1,-0.2 0, 0.0 0.135 88.2 -44.2 -77.4-167.8 -51.3 -67.9 -14.7 146 146 A D - 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