==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 29-MAY-12 2LTK . COMPND 2 MOLECULE: MONO-CYSTEINE GLUTAREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA BRUCEI; . AUTHOR C.PAVAN,L.GESIOT,M.STURLESE,S.MAMMI,B.MANTA,M.COMINI,M.BELLA . 110 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6897.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 77 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 12.7 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 . 2 1.8 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 . 4 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 39 35.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 2.7 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 0 2 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 1 0 2 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 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 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 75 A G 0 0 132 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-164.4 4.2 23.1 -3.7 2 76 A A - 0 0 90 1,-0.1 2,-0.5 0, 0.0 0, 0.0 -0.306 360.0-113.0 -64.8 144.6 2.1 20.9 -6.0 3 77 A M - 0 0 53 4,-0.0 2,-0.2 3,-0.0 54,-0.2 -0.681 32.0-166.7 -81.5 124.9 2.8 17.1 -6.3 4 78 A V >> - 0 0 82 -2,-0.5 3,-1.6 53,-0.1 4,-1.0 -0.608 38.5-101.3-104.3 165.5 4.3 15.8 -9.6 5 79 A K H 3> S+ 0 0 82 1,-0.3 4,-2.0 2,-0.2 3,-0.4 0.869 122.8 60.3 -61.2 -31.9 4.5 12.1 -10.8 6 80 A K H 3> S+ 0 0 162 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.739 97.2 59.8 -62.9 -26.0 8.3 12.2 -9.8 7 81 A D H <> S+ 0 0 79 -3,-1.6 4,-1.7 2,-0.2 -1,-0.2 0.878 106.9 45.7 -72.9 -32.9 7.3 12.9 -6.2 8 82 A I H X S+ 0 0 0 -4,-1.0 4,-2.5 -3,-0.4 -2,-0.2 0.927 113.7 49.9 -68.4 -43.4 5.3 9.6 -6.1 9 83 A D H X S+ 0 0 75 -4,-2.0 4,-1.1 2,-0.2 -2,-0.2 0.901 113.7 43.7 -64.2 -42.2 8.3 7.8 -7.7 10 84 A D H X S+ 0 0 107 -4,-2.3 4,-0.9 2,-0.2 -1,-0.2 0.840 111.9 54.9 -71.3 -33.6 10.8 9.3 -5.2 11 85 A T H >X S+ 0 0 38 -4,-1.7 4,-2.7 2,-0.2 3,-0.5 0.908 103.5 54.3 -65.4 -40.2 8.3 8.5 -2.3 12 86 A I H 3< S+ 0 0 9 -4,-2.5 66,-0.5 1,-0.3 -2,-0.2 0.860 112.7 44.6 -62.4 -31.4 8.2 4.8 -3.4 13 87 A K H 3< S+ 0 0 167 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.668 117.7 46.5 -77.2 -20.7 12.0 5.0 -3.1 14 88 A S H << S+ 0 0 83 -4,-0.9 -2,-0.2 -3,-0.5 -3,-0.2 0.839 103.3 62.6 -91.3 -42.3 11.7 6.8 0.3 15 89 A E < - 0 0 53 -4,-2.7 63,-0.4 1,-0.1 3,-0.1 -0.466 65.7-143.4 -93.5 157.0 9.1 4.9 2.2 16 90 A D S S+ 0 0 68 1,-0.3 61,-2.4 30,-0.2 2,-0.4 0.773 92.1 30.1 -91.7 -26.9 9.1 1.2 3.4 17 91 A V E +A 76 0A 0 29,-0.2 31,-1.9 59,-0.2 2,-0.3 -0.999 69.6 172.5-133.7 128.3 5.4 0.6 2.8 18 92 A V E -Ab 75 48A 4 57,-2.4 57,-2.6 -2,-0.4 2,-0.3 -0.974 5.1-175.2-133.0 148.0 3.3 2.4 0.1 19 93 A T E -Ab 74 49A 0 29,-1.9 31,-2.8 -2,-0.3 2,-0.5 -0.994 19.4-146.4-142.6 151.1 -0.3 1.8 -1.1 20 94 A F E +Ab 73 50A 1 53,-1.6 53,-1.6 -2,-0.3 2,-0.3 -0.982 35.5 166.8-115.2 117.0 -2.7 3.2 -3.9 21 95 A I E - b 0 51A 0 29,-2.5 31,-1.9 -2,-0.5 2,-1.3 -0.852 47.0-107.7-132.8 161.9 -6.4 3.3 -2.8 22 96 A K S S- 0 0 83 -2,-0.3 7,-2.7 29,-0.2 8,-0.2 -0.626 92.5 -5.8 -88.5 72.7 -9.9 4.7 -3.6 23 97 A G E S-D 28 0B 2 -2,-1.3 -2,-0.2 5,-0.3 29,-0.1 -0.657 99.6 -42.8 145.8-178.9 -10.1 7.4 -0.9 24 98 A L E > -D 27 0B 81 3,-0.7 3,-0.5 -2,-0.2 26,-0.1 -0.456 56.2-118.4 -62.7 152.3 -8.5 8.9 2.2 25 99 A P T 3 S+ 0 0 38 0, 0.0 -1,-0.1 0, 0.0 25,-0.0 0.728 116.1 46.2 -71.9 -20.0 -7.1 6.1 4.6 26 100 A E T 3 S+ 0 0 163 1,-0.2 8,-0.0 11,-0.0 -3,-0.0 0.637 129.4 21.1 -91.5 -21.0 -9.5 7.4 7.3 27 101 A A E < S-D 24 0B 63 -3,-0.5 -3,-0.7 0, 0.0 -1,-0.2 -0.476 82.3-173.2-149.1 65.8 -12.6 7.7 5.0 28 102 A P E -D 23 0B 38 0, 0.0 -5,-0.3 0, 0.0 3,-0.0 -0.281 26.1-142.5 -68.0 153.9 -12.2 5.4 1.9 29 103 A M S S+ 0 0 134 -7,-2.7 2,-0.3 1,-0.1 -6,-0.2 0.054 86.2 51.8 -99.7 17.2 -14.7 5.5 -1.0 30 104 A C S > S- 0 0 34 -8,-0.2 4,-1.8 1,-0.1 3,-0.3 -0.957 75.5-133.6-155.8 139.7 -14.3 1.6 -1.5 31 105 A A H > S+ 0 0 68 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.922 108.4 53.9 -66.3 -42.1 -14.6 -1.4 0.9 32 106 A Y H > S+ 0 0 143 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.815 106.1 54.7 -63.8 -27.2 -11.4 -3.1 -0.4 33 107 A S H > S+ 0 0 0 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.944 109.0 46.7 -71.0 -43.2 -9.6 0.3 0.4 34 108 A K H X S+ 0 0 103 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.931 113.0 51.5 -53.5 -47.8 -10.9 0.1 4.0 35 109 A R H X S+ 0 0 140 -4,-2.7 4,-0.8 2,-0.2 -2,-0.2 0.834 108.5 49.0 -67.5 -34.7 -9.8 -3.6 4.1 36 110 A M H >X S+ 0 0 0 -4,-2.0 4,-1.5 2,-0.2 3,-0.8 0.931 110.2 51.0 -68.3 -45.2 -6.2 -2.8 2.9 37 111 A I H 3X S+ 0 0 4 -4,-2.0 4,-2.9 1,-0.2 5,-0.3 0.882 103.8 59.9 -60.1 -35.4 -5.8 -0.0 5.5 38 112 A D H 3X S+ 0 0 84 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.796 102.9 51.3 -65.0 -27.6 -6.9 -2.5 8.2 39 113 A V H S+ 0 0 3 -4,-1.5 5,-2.4 1,-0.2 -2,-0.2 0.859 121.7 37.9 -74.6 -37.3 -1.6 -1.7 7.7 41 115 A E H ><5S+ 0 0 120 -4,-2.9 3,-1.1 3,-0.2 -3,-0.2 0.876 113.1 54.8 -77.7 -42.5 -3.3 -0.5 10.9 42 116 A A H 3<5S+ 0 0 45 -4,-2.0 -2,-0.2 -5,-0.3 -3,-0.2 0.781 111.2 45.1 -72.2 -25.1 -4.0 -3.9 12.5 43 117 A L T 3<5S- 0 0 17 -4,-1.3 65,-2.7 -5,-0.2 -1,-0.3 0.448 113.9-119.4 -88.7 -4.9 -0.2 -5.0 12.2 44 118 A G T < 5 + 0 0 34 -3,-1.1 -3,-0.2 63,-0.2 2,-0.1 0.902 56.0 160.2 69.6 43.7 0.9 -1.5 13.6 45 119 A L < - 0 0 20 -5,-2.4 2,-0.4 -6,-0.1 -1,-0.1 -0.389 41.7-124.5 -89.9 170.1 2.9 -0.4 10.4 46 120 A E + 0 0 133 60,-0.3 2,-0.3 -2,-0.1 -29,-0.2 -0.981 44.9 152.8-112.5 128.5 4.1 2.9 9.0 47 121 A Y - 0 0 54 -2,-0.4 2,-0.5 -31,-0.1 -29,-0.2 -0.957 44.1-123.8-148.8 161.6 3.0 3.7 5.4 48 122 A T E -b 18 0A 37 -31,-1.9 -29,-1.9 -2,-0.3 2,-0.5 -0.976 27.6-158.3-111.4 125.1 2.2 6.4 2.8 49 123 A S E -b 19 0A 22 -2,-0.5 2,-0.5 -31,-0.2 -29,-0.2 -0.929 2.0-159.1-109.4 121.3 -1.3 6.1 1.3 50 124 A F E -b 20 0A 18 -31,-2.8 -29,-2.5 -2,-0.5 2,-0.6 -0.880 7.8-145.6-103.6 127.9 -2.0 7.7 -2.1 51 125 A D E -b 21 0A 34 -2,-0.5 4,-0.4 -31,-0.2 3,-0.3 -0.801 7.2-165.7 -95.5 120.3 -5.6 8.5 -3.2 52 126 A V S > S+ 0 0 14 -31,-1.9 3,-0.5 -2,-0.6 7,-0.5 0.821 88.0 55.6 -71.3 -30.9 -6.4 8.1 -7.0 53 127 A L T 3 S+ 0 0 94 -32,-0.4 -1,-0.2 1,-0.2 -31,-0.1 0.760 105.1 51.7 -78.9 -21.7 -9.7 10.0 -6.7 54 128 A A T 3 S+ 0 0 66 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.526 116.8 27.7 -91.6 -11.6 -8.1 13.2 -5.2 55 129 A H X> - 0 0 66 -3,-0.5 4,-1.5 -4,-0.4 3,-1.0 -0.884 58.5-147.4-157.7 122.5 -5.3 13.8 -7.8 56 130 A P H 3> S+ 0 0 70 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.854 101.2 63.8 -62.0 -31.7 -4.9 12.9 -11.5 57 131 A V H 3> S+ 0 0 36 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.872 103.5 48.0 -58.3 -37.2 -1.1 12.5 -11.0 58 132 A V H <> S+ 0 0 2 -3,-1.0 4,-2.1 -7,-0.2 -1,-0.2 0.960 113.1 45.1 -71.0 -49.5 -1.8 9.5 -8.6 59 133 A R H X S+ 0 0 148 -4,-1.5 4,-1.4 -7,-0.5 -2,-0.2 0.817 113.2 53.2 -66.3 -25.9 -4.3 7.8 -11.0 60 134 A S H X S+ 0 0 49 -4,-2.4 4,-2.5 2,-0.2 5,-0.4 0.904 105.8 51.9 -72.5 -41.8 -1.8 8.4 -13.9 61 135 A Y H X>S+ 0 0 7 -4,-2.1 4,-2.5 1,-0.2 5,-1.8 0.938 111.3 48.6 -57.1 -45.2 1.1 6.7 -11.9 62 136 A V H <5S+ 0 0 21 -4,-2.1 -1,-0.2 3,-0.2 -2,-0.2 0.865 112.6 49.7 -62.1 -36.8 -1.3 3.7 -11.4 63 137 A K H <5S+ 0 0 166 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.961 125.6 21.5 -66.3 -54.7 -2.1 3.7 -15.2 64 138 A E H <5S+ 0 0 123 -4,-2.5 3,-0.2 -5,-0.0 -2,-0.2 0.776 136.5 23.6 -89.8 -31.6 1.5 3.9 -16.6 65 139 A V T <5S+ 0 0 53 -4,-2.5 2,-1.5 -5,-0.4 -3,-0.2 0.807 112.1 59.2-114.9 -41.3 3.8 2.5 -13.8 66 140 A S S S-AC 17 79A 11 3,-2.3 3,-1.9 -2,-0.4 -59,-0.2 -0.992 72.6 -14.8-125.2 131.3 7.1 -2.9 0.0 77 151 A K T 3 S- 0 0 102 -61,-2.4 -61,-0.1 -2,-0.4 -1,-0.1 0.860 130.6 -47.4 44.4 52.9 10.6 -1.3 -0.2 78 152 A A T 3 S+ 0 0 39 -66,-0.5 2,-0.3 -63,-0.4 -1,-0.3 0.595 119.3 106.2 64.9 18.8 10.0 0.2 -3.7 79 153 A E E < S-C 76 0A 139 -3,-1.9 -3,-2.3 -67,-0.1 2,-0.3 -0.964 71.9-116.8-126.7 143.2 8.5 -3.1 -5.1 80 154 A F E +C 75 0A 56 -2,-0.3 -5,-0.2 -5,-0.2 -7,-0.0 -0.599 31.4 173.3 -76.4 134.4 4.9 -4.2 -6.0 81 155 A V E - 0 0 48 -7,-2.6 2,-0.3 1,-0.3 -6,-0.2 0.819 46.8 -69.5-108.0 -50.3 3.6 -7.2 -3.9 82 156 A G E -C 74 0A 4 -8,-0.9 -8,-2.5 -12,-0.0 -1,-0.3 -0.975 43.9 -76.4 172.6 174.1 -0.1 -7.7 -4.7 83 157 A G E >> -C 73 0A 2 -2,-0.3 4,-1.6 -10,-0.2 3,-1.0 -0.244 58.9 -86.2 -81.7-178.9 -3.7 -6.6 -4.6 84 158 A L H 3> S+ 0 0 17 -12,-0.8 4,-1.0 1,-0.2 -11,-0.1 0.886 125.2 64.2 -61.2 -37.3 -6.1 -6.8 -1.6 85 159 A D H 34 S+ 0 0 111 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.799 110.0 38.4 -50.8 -37.5 -7.1 -10.4 -2.5 86 160 A I H X> S+ 0 0 88 -3,-1.0 4,-1.6 2,-0.2 3,-0.8 0.792 99.2 69.0 -91.8 -37.0 -3.4 -11.5 -1.8 87 161 A V H 3X S+ 0 0 3 -4,-1.6 4,-1.7 1,-0.3 -2,-0.1 0.862 97.8 56.4 -59.7 -32.5 -2.2 -9.5 1.3 88 162 A T H 3X S+ 0 0 39 -4,-1.0 4,-2.9 2,-0.2 -1,-0.3 0.864 102.8 55.0 -62.4 -37.0 -4.7 -11.5 3.5 89 163 A K H <> S+ 0 0 102 -3,-0.8 4,-2.4 -4,-0.3 6,-0.3 0.915 109.2 46.4 -68.1 -40.6 -3.0 -14.8 2.3 90 164 A M H X S+ 0 0 40 -4,-1.6 6,-1.8 2,-0.2 4,-0.9 0.853 112.4 52.1 -63.1 -37.7 0.4 -13.5 3.5 91 165 A L H >< S+ 0 0 75 -4,-1.7 3,-0.8 -5,-0.2 -2,-0.2 0.979 112.7 43.8 -63.4 -53.7 -1.2 -12.4 6.8 92 166 A E H 3< S+ 0 0 138 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.917 116.3 46.9 -52.8 -52.5 -2.8 -15.9 7.4 93 167 A S H 3< S- 0 0 81 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.614 107.5-122.7 -69.4 -16.9 0.5 -17.7 6.4 94 168 A G S + 0 0 58 -5,-0.5 4,-2.0 -6,-0.3 -4,-0.2 0.752 69.5 56.3 -65.7 -24.7 4.8 -14.6 5.4 96 170 A L H > S+ 0 0 14 -6,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.977 110.8 41.9 -72.1 -52.5 3.8 -10.8 5.7 97 171 A K H > S+ 0 0 61 -7,-0.3 4,-2.6 1,-0.2 5,-0.2 0.849 112.1 59.5 -59.4 -32.6 5.2 -10.6 9.3 98 172 A K H X S+ 0 0 97 -4,-2.2 4,-2.0 -8,-0.2 -2,-0.2 0.928 108.0 42.4 -62.2 -46.8 8.2 -12.7 7.9 99 173 A M H X S+ 0 0 51 -4,-2.0 4,-2.3 2,-0.2 5,-0.2 0.926 114.3 50.9 -66.2 -44.6 9.1 -10.1 5.3 100 174 A L H X>S+ 0 0 2 -4,-2.3 5,-2.7 1,-0.2 4,-1.3 0.945 113.8 44.6 -58.1 -48.7 8.6 -7.1 7.7 101 175 A R H <5S+ 0 0 136 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.867 114.1 50.1 -65.5 -35.7 10.9 -8.8 10.3 102 176 A D H <5S+ 0 0 131 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.836 116.4 40.9 -68.7 -36.4 13.5 -9.7 7.6 103 177 A K H <5S- 0 0 107 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.582 113.5-115.7 -86.3 -14.8 13.6 -6.2 6.2 104 178 A G T <5 + 0 0 68 -4,-1.3 2,-0.3 1,-0.2 -3,-0.2 0.855 58.5 158.0 79.3 35.4 13.5 -4.5 9.6 105 179 A I < - 0 0 14 -5,-2.7 -1,-0.2 -6,-0.2 2,-0.2 -0.708 48.0 -96.5 -93.1 145.6 10.1 -2.7 9.1 106 180 A T + 0 0 83 -2,-0.3 -60,-0.3 -60,-0.1 2,-0.3 -0.418 61.1 136.0 -65.6 127.1 7.9 -1.6 12.1 107 181 A C - 0 0 30 -2,-0.2 -63,-0.2 -62,-0.1 3,-0.2 -0.983 50.3 -73.7-159.3 168.8 5.1 -4.0 13.3 108 182 A R S S- 0 0 155 -65,-2.7 -65,-0.0 -2,-0.3 -64,-0.0 -0.082 82.3 -40.1 -60.4 162.8 3.4 -5.7 16.2 109 183 A D 0 0 152 1,-0.1 -1,-0.2 0, 0.0 0, 0.0 0.114 360.0 360.0 -47.4 116.9 4.8 -8.6 18.3 110 184 A L 0 0 154 -3,-0.2 -1,-0.1 -13,-0.0 -2,-0.1 0.878 360.0 360.0 -66.5 360.0 6.7 -11.1 16.1