==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 16-SEP-11 3TUE . COMPND 2 MOLECULE: TRYPAREDOXIN PEROXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; . AUTHOR A.FIORILLO,A.ILARI,G.COLOTTI . 822 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34439.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 568 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 55 6.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 147 17.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 1.2 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 . 56 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 96 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 160 19.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 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 0 10 0 5 0 5 0 0 0 0 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 5 0 0 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 PARALLEL BRIDGES PER LADDER . 5 10 0 5 7 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 ANTIPARALLEL BRIDGES PER LADDER . 5 0 0 0 0 1 0 0 0 0 0 0 2 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 4 A G 0 0 92 0, 0.0 112,-0.2 0, 0.0 111,-0.2 0.000 360.0 360.0 360.0 118.3 43.2 -27.8 19.2 2 5 A N + 0 0 120 110,-1.9 2,-0.8 109,-0.2 111,-0.2 0.509 360.0 118.6 -85.7 -11.0 41.0 -28.8 22.2 3 6 A A + 0 0 21 109,-0.8 2,-0.4 6,-0.1 6,-0.1 -0.458 37.8 162.8 -71.5 101.8 38.4 -26.2 21.2 4 7 A K > - 0 0 128 -2,-0.8 3,-1.8 4,-0.2 132,-0.4 -0.970 42.2-108.5-126.0 137.0 35.2 -28.0 20.5 5 8 A I T 3 S+ 0 0 12 -2,-0.4 132,-0.2 1,-0.3 303,-0.0 -0.345 105.3 12.8 -59.5 135.1 31.6 -26.7 20.3 6 9 A N T 3 S+ 0 0 68 130,-3.0 -1,-0.3 1,-0.3 131,-0.1 0.596 107.2 103.7 66.4 15.7 29.5 -27.8 23.3 7 10 A S S < S- 0 0 44 -3,-1.8 129,-2.5 129,-0.3 -1,-0.3 -0.856 90.7 -82.3-112.1 157.2 32.6 -28.9 25.3 8 11 A P B -A 135 0A 92 0, 0.0 127,-0.3 0, 0.0 -4,-0.2 -0.406 54.0-109.7 -58.5 129.8 34.0 -26.9 28.1 9 12 A A - 0 0 7 125,-2.7 -6,-0.1 1,-0.1 104,-0.1 -0.354 49.1 -82.6 -57.8 139.9 36.2 -24.2 26.6 10 13 A P - 0 0 15 0, 0.0 -1,-0.1 0, 0.0 103,-0.0 -0.180 51.9-118.7 -49.8 132.1 39.9 -24.8 27.2 11 14 A S + 0 0 108 -3,-0.1 2,-0.3 17,-0.1 101,-0.1 -0.267 37.1 169.8 -69.5 155.5 41.0 -23.6 30.7 12 15 A F - 0 0 19 2,-0.0 16,-1.9 -2,-0.0 2,-0.3 -0.947 24.2-170.5-160.9 150.2 43.6 -20.9 31.3 13 16 A E E +B 27 0B 129 -2,-0.3 2,-0.3 14,-0.2 14,-0.2 -0.924 34.9 147.9-137.2 116.6 45.0 -18.8 34.1 14 17 A E E -B 26 0B 26 12,-2.2 12,-2.5 -2,-0.3 90,-0.1 -0.982 49.8 -89.9-149.5 155.0 47.4 -16.1 32.8 15 18 A V E -B 25 0B 22 -2,-0.3 88,-2.8 88,-0.3 2,-0.3 -0.389 46.0-176.4 -62.0 140.5 48.7 -12.6 33.4 16 19 A A E -BC 24 102B 0 8,-2.0 8,-1.8 86,-0.3 2,-0.7 -0.989 32.4-113.8-139.4 150.8 46.7 -9.8 31.7 17 20 A L E -BC 23 101B 5 84,-2.6 84,-1.7 -2,-0.3 6,-0.2 -0.776 39.1-143.6 -80.7 115.2 47.0 -6.1 31.3 18 21 A M > - 0 0 33 4,-3.3 3,-1.9 -2,-0.7 79,-0.2 -0.397 22.5-109.2 -76.3 155.3 44.0 -4.7 33.1 19 22 A P T 3 S+ 0 0 55 0, 0.0 78,-0.3 0, 0.0 -1,-0.1 0.797 119.7 57.2 -53.5 -30.2 42.1 -1.6 31.8 20 23 A N T 3 S- 0 0 128 2,-0.1 78,-0.0 76,-0.1 -3,-0.0 0.587 123.7-102.6 -79.5 -11.2 43.5 0.4 34.7 21 24 A G S < S+ 0 0 34 -3,-1.9 2,-0.2 1,-0.4 -1,-0.0 0.397 81.5 121.3 107.1 -0.9 47.1 -0.4 33.7 22 25 A S - 0 0 50 -5,-0.0 -4,-3.3 1,-0.0 2,-0.4 -0.506 62.1-117.0 -91.6 161.8 47.9 -3.1 36.3 23 26 A F E +B 17 0B 76 -6,-0.2 2,-0.3 -2,-0.2 -6,-0.2 -0.797 39.4 170.0 -94.4 141.2 48.9 -6.7 35.8 24 27 A K E -B 16 0B 120 -8,-1.8 -8,-2.0 -2,-0.4 2,-0.3 -0.985 36.8-116.1-154.1 140.5 46.6 -9.4 37.1 25 28 A K E -B 15 0B 116 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.604 36.0-168.8 -72.1 132.0 46.2 -13.2 36.9 26 29 A I E -B 14 0B 8 -12,-2.5 -12,-2.2 -2,-0.3 2,-0.3 -0.994 7.3-163.9-130.0 128.0 42.9 -14.0 35.1 27 30 A S E > -B 13 0B 24 -2,-0.4 3,-0.6 -14,-0.2 -14,-0.2 -0.831 24.6-132.0-106.2 149.0 41.3 -17.4 34.9 28 31 A L G > S+ 0 0 16 -16,-1.9 3,-2.1 -2,-0.3 -1,-0.1 0.902 106.9 60.2 -60.7 -42.8 38.6 -18.4 32.4 29 32 A S G > S+ 0 0 76 -17,-0.3 3,-1.8 1,-0.3 -1,-0.2 0.709 87.4 73.4 -62.5 -21.6 36.5 -20.0 35.2 30 33 A S G < S+ 0 0 79 -3,-0.6 -1,-0.3 1,-0.3 -2,-0.2 0.641 92.5 58.3 -66.4 -12.1 36.3 -16.6 37.0 31 34 A Y G X S+ 0 0 24 -3,-2.1 3,-2.6 -4,-0.2 -1,-0.3 0.407 73.5 133.8 -95.8 -1.1 33.9 -15.6 34.2 32 35 A K T < + 0 0 133 -3,-1.8 101,-0.2 1,-0.3 3,-0.1 -0.269 69.0 35.8 -51.6 130.7 31.5 -18.5 35.1 33 36 A G T 3 S+ 0 0 45 99,-2.3 2,-0.3 1,-0.3 -1,-0.3 0.228 111.7 76.5 101.4 -11.9 28.0 -16.9 35.1 34 37 A K S < S- 0 0 87 -3,-2.6 -1,-0.3 98,-0.3 100,-0.2 -0.938 82.1-113.5-126.3 152.8 28.8 -14.6 32.2 35 38 A W E -d 68 0B 3 32,-2.4 34,-3.0 -2,-0.3 2,-0.4 -0.535 35.0-154.9 -72.7 149.7 29.2 -14.9 28.5 36 39 A V E -dE 69 130B 2 94,-2.8 94,-2.9 32,-0.2 2,-0.7 -0.998 18.0-160.6-133.5 131.1 32.8 -14.3 27.2 37 40 A V E -dE 70 129B 0 32,-2.6 34,-3.0 -2,-0.4 2,-0.6 -0.938 19.3-174.3-104.1 104.4 34.1 -13.2 23.9 38 41 A L E +dE 71 128B 0 90,-2.4 90,-3.1 -2,-0.7 2,-0.4 -0.896 7.6 178.9 -97.6 124.2 37.7 -14.3 23.9 39 42 A F E -dE 72 127B 0 32,-2.8 34,-1.3 -2,-0.6 88,-0.2 -0.992 14.8-152.0-135.3 138.5 39.6 -13.1 20.8 40 43 A F E -d 73 0B 0 86,-3.3 34,-0.2 -2,-0.4 32,-0.0 -0.643 8.3-172.9-100.6 154.5 43.2 -13.5 19.7 41 44 A Y - 0 0 2 32,-1.8 82,-0.4 -2,-0.2 34,-0.4 -0.965 27.4-120.8-141.3 158.2 45.4 -11.3 17.5 42 45 A P S S- 0 0 13 0, 0.0 33,-0.6 0, 0.0 81,-0.5 0.981 74.6 -9.0 -66.2 -66.1 48.9 -11.9 16.1 43 46 A L > - 0 0 67 31,-0.1 3,-0.7 79,-0.1 2,-0.1 -0.987 55.2-119.5-143.6 145.9 51.3 -9.2 17.4 44 47 A D T 3 S+ 0 0 8 -2,-0.3 37,-0.1 1,-0.2 36,-0.0 -0.414 97.6 24.1 -69.8 155.1 51.5 -5.9 19.3 45 48 A F T 3 S+ 0 0 91 1,-0.2 -1,-0.2 47,-0.1 4,-0.1 0.623 86.1 165.6 65.6 16.4 53.0 -2.9 17.4 46 49 A T < - 0 0 48 -3,-0.7 -1,-0.2 2,-0.1 -2,-0.0 -0.151 52.2-116.4 -60.6 158.0 52.1 -4.3 14.0 47 50 A F S S+ 0 0 223 2,-0.1 2,-0.8 3,-0.0 -1,-0.1 0.387 95.1 96.3 -75.0 -0.8 52.2 -2.1 10.8 48 51 A V S S- 0 0 87 44,-0.0 -2,-0.1 2,-0.0 -3,-0.0 -0.876 93.0-117.4 -85.9 109.1 48.4 -2.8 10.7 49 52 A C - 0 0 84 -2,-0.8 2,-2.9 1,-0.2 3,-0.3 -0.346 33.3-119.8 -46.6 114.3 46.8 0.2 12.3 50 53 A P > + 0 0 11 0, 0.0 4,-1.9 0, 0.0 5,-0.2 -0.117 66.3 138.1 -67.8 46.3 45.1 -1.7 15.3 51 54 A T H > + 0 0 101 -2,-2.9 4,-3.1 1,-0.2 5,-0.1 0.835 65.4 59.0 -60.7 -35.8 41.5 -0.7 14.5 52 55 A E H > S+ 0 0 16 -3,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.931 108.0 40.9 -63.8 -53.7 40.2 -4.2 15.2 53 56 A V H > S+ 0 0 3 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.914 118.1 50.1 -60.1 -43.9 41.4 -4.5 18.9 54 57 A I H X S+ 0 0 21 -4,-1.9 4,-3.2 1,-0.2 5,-0.2 0.908 103.7 59.1 -60.0 -44.5 40.3 -0.9 19.4 55 58 A A H < S+ 0 0 37 -4,-3.1 4,-0.4 1,-0.2 -1,-0.2 0.883 107.8 45.7 -53.5 -43.6 36.9 -1.6 17.9 56 59 A F H >< S+ 0 0 0 -4,-1.5 3,-0.6 2,-0.2 -1,-0.2 0.873 113.3 49.7 -68.7 -38.3 36.1 -4.2 20.5 57 60 A S H >< S+ 0 0 6 -4,-1.7 3,-1.2 1,-0.2 4,-0.2 0.908 107.8 53.4 -65.6 -42.8 37.4 -2.0 23.3 58 61 A D T 3< S+ 0 0 104 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.654 113.7 45.5 -65.3 -12.7 35.3 0.9 22.2 59 62 A S T X> S+ 0 0 16 -3,-0.6 4,-1.3 -4,-0.4 3,-0.7 0.297 72.2 115.0-117.1 8.8 32.3 -1.4 22.3 60 63 A V H X> S+ 0 0 15 -3,-1.2 4,-3.5 1,-0.3 3,-0.7 0.874 74.9 57.1 -47.7 -49.9 32.6 -3.2 25.6 61 64 A S H 3> S+ 0 0 65 1,-0.3 4,-3.1 -4,-0.2 -1,-0.3 0.891 102.4 56.1 -54.4 -42.0 29.5 -1.7 27.1 62 65 A R H <4 S+ 0 0 103 -3,-0.7 -1,-0.3 1,-0.2 -2,-0.2 0.872 114.2 39.5 -55.2 -42.1 27.5 -3.2 24.2 63 66 A F H X<>S+ 0 0 0 -4,-1.3 5,-1.8 -3,-0.7 3,-1.4 0.897 114.1 55.7 -69.3 -43.7 28.9 -6.6 25.1 64 67 A N H ><5S+ 0 0 68 -4,-3.5 3,-1.9 1,-0.3 -2,-0.2 0.866 101.1 55.0 -59.9 -41.2 28.5 -5.8 28.9 65 68 A E T 3<5S+ 0 0 151 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.553 103.9 58.2 -75.7 0.3 24.8 -5.0 28.7 66 69 A L T < 5S- 0 0 35 -3,-1.4 -1,-0.3 2,-0.2 -2,-0.2 0.098 124.5-107.6-102.2 14.3 24.4 -8.4 27.1 67 70 A N T < 5S+ 0 0 81 -3,-1.9 -32,-2.4 1,-0.2 2,-0.5 0.864 81.1 133.1 54.2 39.9 26.0 -9.9 30.2 68 71 A C E < -d 35 0B 0 -5,-1.8 2,-0.3 -34,-0.2 -32,-0.2 -0.977 45.1-156.2-126.1 128.0 29.1 -10.6 28.1 69 72 A E E -d 36 0B 61 -34,-3.0 -32,-2.6 -2,-0.5 2,-0.4 -0.756 13.8-143.0 -96.3 145.7 32.7 -9.9 29.1 70 73 A V E -d 37 0B 1 -2,-0.3 2,-0.4 -34,-0.2 -32,-0.2 -0.939 15.3-173.3-117.1 138.1 35.3 -9.4 26.3 71 74 A L E -d 38 0B 0 -34,-3.0 -32,-2.8 -2,-0.4 2,-0.2 -0.988 7.7-156.7-135.2 121.5 38.9 -10.6 26.6 72 75 A A E -df 39 101B 0 28,-2.2 30,-3.1 -2,-0.4 2,-0.3 -0.589 15.3-174.5 -93.1 159.4 41.8 -9.9 24.2 73 76 A C E +df 40 102B 0 -34,-1.3 -32,-1.8 28,-0.2 2,-0.3 -0.988 13.3 156.9-155.6 143.7 44.9 -12.1 23.9 74 77 A S E - f 0 103B 1 28,-1.5 30,-2.4 -2,-0.3 33,-0.1 -0.969 50.0-106.7-156.0 169.2 48.3 -12.4 22.1 75 78 A I S S+ 0 0 24 -33,-0.6 28,-0.1 -34,-0.4 -32,-0.1 0.531 85.0 108.4 -74.6 -7.9 51.7 -14.1 22.6 76 79 A D S S- 0 0 26 26,-0.2 -2,-0.2 -34,-0.2 29,-0.1 -0.315 76.8-101.2 -69.3 152.9 53.2 -10.7 23.6 77 80 A S > - 0 0 38 1,-0.1 4,-2.1 27,-0.1 5,-0.1 -0.222 28.3-110.5 -68.3 163.1 54.3 -10.0 27.1 78 81 A E H > S+ 0 0 18 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.810 120.9 55.6 -63.7 -30.2 52.3 -7.9 29.6 79 82 A Y H > S+ 0 0 147 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.882 105.5 50.9 -69.8 -39.7 54.9 -5.2 29.3 80 83 A A H > S+ 0 0 19 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.941 111.2 49.2 -60.2 -45.7 54.6 -5.1 25.5 81 84 A H H X S+ 0 0 0 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.900 111.3 48.5 -61.3 -44.0 50.8 -4.7 26.0 82 85 A L H X S+ 0 0 42 -4,-2.2 4,-1.7 1,-0.2 3,-0.2 0.907 109.2 52.5 -64.1 -41.0 51.2 -1.9 28.5 83 86 A Q H X S+ 0 0 109 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.879 106.8 53.8 -62.3 -38.6 53.7 -0.1 26.3 84 87 A W H < S+ 0 0 2 -4,-2.0 10,-2.8 1,-0.2 11,-0.9 0.831 108.2 49.0 -66.7 -32.9 51.2 -0.3 23.4 85 88 A T H < S+ 0 0 13 -4,-1.4 -1,-0.2 -3,-0.2 -2,-0.2 0.777 107.2 55.2 -77.6 -27.8 48.5 1.3 25.5 86 89 A L H < S+ 0 0 118 -4,-1.7 -2,-0.2 -5,-0.1 -1,-0.2 0.696 93.1 91.8 -74.6 -20.6 50.9 4.1 26.6 87 90 A Q S < S- 0 0 75 -4,-1.0 8,-1.5 -5,-0.2 7,-0.1 -0.516 92.5-100.0 -75.5 143.3 51.5 4.8 22.9 88 91 A D > > - 0 0 90 -2,-0.2 5,-2.4 1,-0.1 3,-0.6 -0.415 19.0-137.3 -70.2 135.1 49.2 7.4 21.4 89 92 A R G > 5S+ 0 0 86 1,-0.3 3,-1.2 3,-0.2 -1,-0.1 0.844 105.0 55.2 -59.3 -36.4 46.3 6.1 19.3 90 93 A K G 3 5S+ 0 0 193 1,-0.3 -1,-0.3 2,-0.1 -2,-0.0 0.840 104.6 55.0 -62.4 -35.7 46.9 8.7 16.6 91 94 A K G < 5S- 0 0 173 -3,-0.6 -1,-0.3 1,-0.1 -2,-0.2 0.096 132.7 -84.8 -94.1 19.4 50.5 7.5 16.3 92 95 A G T < 5S+ 0 0 23 -3,-1.2 -3,-0.2 1,-0.2 -2,-0.1 0.542 92.6 125.6 90.7 7.9 49.6 3.9 15.6 93 96 A G < - 0 0 1 -5,-2.4 -1,-0.2 -44,-0.1 -8,-0.2 -0.188 67.8-117.2 -88.2-174.0 49.3 3.0 19.3 94 97 A L - 0 0 0 -10,-2.8 -9,-0.2 -7,-0.1 -6,-0.1 0.758 37.9-154.3 -96.3 -29.3 46.6 1.3 21.2 95 98 A G - 0 0 12 -8,-1.5 -8,-0.1 -11,-0.9 2,-0.1 -0.093 51.2 -32.8 68.5 177.9 45.6 4.1 23.7 96 99 A T S S- 0 0 117 -10,-0.1 2,-0.2 1,-0.1 -76,-0.1 -0.454 72.8-140.1 -72.1 142.2 44.0 3.2 27.0 97 100 A M - 0 0 15 -78,-0.3 -1,-0.1 -79,-0.2 -76,-0.1 -0.678 20.9-153.4-110.4 154.9 41.8 0.1 26.8 98 101 A A S S+ 0 0 50 -2,-0.2 -1,-0.1 2,-0.1 -78,-0.1 0.363 81.7 59.3-104.4 1.4 38.5 -0.9 28.3 99 102 A I S S- 0 0 2 -81,-0.1 -28,-0.1 -80,-0.1 2,-0.1 -0.933 87.1-106.9-127.6 151.3 39.2 -4.6 28.1 100 103 A P - 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