==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 12-MAY-06 2GZY . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR H.XU,X.ZHANG,J.CHEN,C.JIN . 104 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5677.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 71 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 14.4 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 . 1 1.0 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 . 4 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 27.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.9 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 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 PARALLEL BRIDGES PER LADDER . 0 0 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 164 0, 0.0 2,-0.3 0, 0.0 47,-0.1 0.000 360.0 360.0 360.0 -78.3 2.5 -1.1 -1.3 2 2 A A - 0 0 71 45,-0.3 50,-0.3 41,-0.1 2,-0.2 -0.938 360.0-112.7-153.7 144.1 0.8 -4.4 -2.2 3 3 A I - 0 0 26 -2,-0.3 50,-0.2 48,-0.1 2,-0.2 -0.484 32.9-135.6 -77.4 146.9 -2.6 -5.1 -3.7 4 4 A V E -a 53 0A 40 48,-3.1 50,-3.0 -2,-0.2 2,-0.3 -0.475 7.0-142.5-100.8 166.0 -5.1 -7.0 -1.5 5 5 A K E +a 54 0A 153 48,-0.2 2,-0.3 -2,-0.2 50,-0.2 -0.987 25.8 163.0-130.3 141.6 -7.5 -9.9 -2.3 6 6 A A - 0 0 12 48,-1.9 50,-0.5 -2,-0.3 2,-0.2 -0.966 18.3-168.3-151.7 168.1 -11.1 -10.4 -1.0 7 7 A T >> - 0 0 35 -2,-0.3 4,-2.9 48,-0.1 3,-2.0 -0.769 58.1 -69.4-140.6-176.4 -14.4 -12.2 -1.5 8 8 A D T 34 S+ 0 0 47 1,-0.3 4,-0.4 51,-0.3 52,-0.1 0.785 127.3 66.3 -49.0 -32.6 -18.0 -11.8 -0.1 9 9 A Q T 34 S+ 0 0 142 1,-0.2 -1,-0.3 2,-0.1 4,-0.1 0.771 125.2 1.8 -61.1 -32.9 -16.6 -13.0 3.3 10 10 A S T <> S+ 0 0 60 -3,-2.0 4,-2.6 2,-0.1 3,-0.3 0.458 97.2 99.2-143.8 -6.6 -14.3 -9.9 3.8 11 11 A F H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -3,-0.1 0.871 88.8 54.3 -55.6 -36.1 -14.7 -7.4 1.0 12 12 A S H 4 S+ 0 0 60 -4,-0.4 -1,-0.2 -5,-0.2 4,-0.2 0.891 110.6 44.3 -68.7 -38.9 -17.1 -5.4 3.2 13 13 A A H >4 S+ 0 0 66 -3,-0.3 3,-1.4 1,-0.2 -2,-0.2 0.938 114.5 50.0 -66.6 -46.2 -14.5 -5.2 6.0 14 14 A E H >< S+ 0 0 55 -4,-2.6 3,-0.6 1,-0.3 -2,-0.2 0.867 109.3 50.2 -64.0 -38.5 -11.7 -4.4 3.6 15 15 A T T 3< S+ 0 0 4 -4,-2.4 66,-2.1 1,-0.2 3,-0.3 0.464 99.1 71.4 -79.1 0.7 -13.6 -1.5 1.9 16 16 A S T < S+ 0 0 55 -3,-1.4 -1,-0.2 64,-0.3 -2,-0.1 -0.125 84.1 65.8-112.2 33.2 -14.5 0.0 5.3 17 17 A E S < S- 0 0 140 -3,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.404 110.3 -44.0-132.1 -3.2 -11.0 1.4 6.3 18 18 A G S S- 0 0 30 -3,-0.3 62,-2.3 -4,-0.1 2,-0.5 -0.965 96.1 -20.4 167.5-162.3 -10.2 4.2 3.8 19 19 A V E -B 79 0A 19 30,-0.4 32,-2.4 -2,-0.3 2,-0.4 -0.742 67.9-175.4 -74.3 127.6 -10.3 5.0 0.2 20 20 A V E -Bc 78 51A 0 58,-3.0 58,-2.9 -2,-0.5 2,-0.3 -0.971 17.0-164.0-137.2 115.1 -10.4 1.6 -1.5 21 21 A L E -Bc 77 52A 1 30,-2.9 32,-1.7 -2,-0.4 2,-0.3 -0.748 16.1-163.5 -88.0 147.0 -10.3 0.9 -5.3 22 22 A A E -Bc 76 53A 0 54,-2.7 54,-2.2 -2,-0.3 2,-0.5 -0.954 13.5-151.6-132.6 153.3 -11.5 -2.6 -6.3 23 23 A D E -Bc 75 54A 0 30,-2.4 32,-2.3 -2,-0.3 2,-0.7 -0.943 5.4-158.9-132.9 99.1 -11.1 -4.6 -9.5 24 24 A F E +Bc 74 55A 0 50,-3.0 50,-2.3 -2,-0.5 2,-0.2 -0.787 39.6 152.0 -76.4 112.5 -13.8 -7.1 -10.2 25 25 A W E - c 0 56A 68 30,-2.2 32,-2.0 -2,-0.7 33,-0.3 -0.769 40.3-152.9-139.4 174.8 -12.0 -9.4 -12.6 26 26 A A > - 0 0 0 -2,-0.2 3,-1.3 30,-0.2 6,-0.2 -0.934 26.1-127.8-153.7 147.4 -11.6 -13.0 -14.0 27 27 A P T 3 S+ 0 0 67 0, 0.0 6,-0.1 0, 0.0 -1,-0.0 0.705 104.6 62.2 -76.0 -20.6 -8.4 -14.6 -15.5 28 28 A W T 3 S+ 0 0 200 4,-0.0 2,-0.6 5,-0.0 0, 0.0 0.557 85.5 91.1 -78.8 -8.2 -10.0 -15.7 -18.8 29 29 A C <> - 0 0 24 -3,-1.3 4,-1.0 1,-0.2 3,-0.3 -0.816 66.4-155.3 -92.9 117.5 -10.7 -12.0 -19.7 30 30 A G H >> S+ 0 0 28 -2,-0.6 4,-2.0 1,-0.2 3,-1.5 0.958 92.2 54.1 -53.9 -58.1 -7.8 -10.4 -21.6 31 31 A P H 3> S+ 0 0 60 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.792 100.6 61.3 -51.2 -33.3 -8.5 -6.8 -20.5 32 32 A C H 3> S+ 0 0 1 -3,-0.3 4,-0.5 -6,-0.2 -2,-0.2 0.874 110.4 40.8 -60.3 -37.7 -8.4 -7.8 -16.8 33 33 A K H << S+ 0 0 113 -3,-1.5 3,-0.3 -4,-1.0 -1,-0.2 0.852 112.1 56.2 -78.6 -33.5 -4.8 -8.9 -17.3 34 34 A M H < S+ 0 0 127 -4,-2.0 4,-0.4 1,-0.2 -2,-0.2 0.880 109.4 45.3 -65.3 -38.7 -4.0 -5.8 -19.5 35 35 A I H X S+ 0 0 0 -4,-2.5 4,-2.3 -5,-0.2 3,-0.3 0.668 92.7 86.8 -78.2 -14.9 -5.2 -3.4 -16.7 36 36 A A H X S+ 0 0 24 -4,-0.5 4,-2.1 -3,-0.3 -1,-0.2 0.913 89.5 44.8 -55.1 -49.9 -3.2 -5.4 -14.1 37 37 A P H > S+ 0 0 73 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.831 111.4 55.5 -64.2 -28.5 0.2 -3.5 -14.6 38 38 A V H > S+ 0 0 15 -4,-0.4 4,-2.3 -3,-0.3 -2,-0.2 0.906 108.0 47.8 -68.4 -39.4 -1.8 -0.3 -14.6 39 39 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.868 110.1 52.6 -67.7 -34.9 -3.3 -1.2 -11.2 40 40 A E H X S+ 0 0 112 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.851 107.0 52.6 -68.3 -33.9 0.3 -2.1 -10.1 41 41 A E H X S+ 0 0 68 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.950 111.0 46.9 -62.3 -45.6 1.4 1.4 -11.3 42 42 A L H X>S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.2 5,-0.8 0.866 109.8 53.8 -63.9 -35.3 -1.5 2.8 -9.1 43 43 A D H X5S+ 0 0 19 -4,-2.2 4,-0.7 3,-0.2 -1,-0.2 0.878 113.9 42.2 -66.4 -36.7 -0.3 0.6 -6.2 44 44 A Q H <5S+ 0 0 136 -4,-2.0 -2,-0.2 2,-0.1 -1,-0.2 0.914 123.3 37.6 -69.8 -45.0 3.2 2.1 -6.5 45 45 A E H <5S+ 0 0 112 -4,-2.7 -2,-0.2 -5,-0.1 -3,-0.2 0.807 143.1 0.5 -81.2 -33.6 2.0 5.7 -7.0 46 46 A M H >X5S+ 0 0 25 -4,-2.9 2,-2.5 -5,-0.2 4,-2.3 0.370 86.3 122.1-140.6 -2.9 -1.0 5.8 -4.6 47 47 A G T 3<> - c 0 25A 23 -50,-0.5 4,-2.1 -2,-0.3 3,-1.3 -0.774 8.1-142.6 -96.9 124.0 -13.0 -12.5 -8.7 57 57 A V T 34 S+ 0 0 15 -32,-2.0 7,-0.1 -2,-0.5 -1,-0.1 0.710 100.0 55.8 -61.7 -22.8 -16.6 -12.5 -10.1 58 58 A D T 34 S+ 0 0 116 -33,-0.3 3,-0.3 1,-0.1 -1,-0.3 0.822 115.5 38.9 -73.3 -28.8 -17.0 -16.3 -9.9 59 59 A E T <4 S+ 0 0 113 -3,-1.3 -51,-0.3 1,-0.2 -2,-0.2 0.814 124.3 36.2 -92.8 -34.0 -16.1 -16.3 -6.1 60 60 A N S X S+ 0 0 0 -4,-2.1 4,-3.2 1,-0.2 5,-0.3 -0.194 72.5 140.0-112.6 33.8 -18.0 -13.1 -5.1 61 61 A Q H > S+ 0 0 81 -3,-0.3 4,-1.9 1,-0.2 -1,-0.2 0.865 76.2 46.4 -50.8 -39.9 -21.0 -13.6 -7.4 62 62 A E H > S+ 0 0 137 -3,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.928 114.2 46.5 -65.2 -48.8 -23.3 -12.4 -4.6 63 63 A T H 4 S+ 0 0 0 2,-0.2 4,-0.4 1,-0.2 3,-0.4 0.902 111.9 49.8 -68.3 -40.5 -21.1 -9.3 -3.8 64 64 A A H ><>S+ 0 0 0 -4,-3.2 5,-2.7 1,-0.2 3,-2.0 0.948 108.4 54.7 -62.0 -43.0 -20.7 -8.3 -7.4 65 65 A G H ><5S+ 0 0 44 -4,-1.9 3,-1.4 -5,-0.3 -1,-0.2 0.786 92.7 72.3 -57.1 -27.4 -24.5 -8.6 -7.7 66 66 A K T 3<5S+ 0 0 126 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.726 111.0 29.9 -60.8 -21.8 -24.7 -6.2 -4.7 67 67 A Y T < 5S- 0 0 63 -3,-2.0 -1,-0.3 -4,-0.4 -2,-0.2 0.161 120.2-105.3-120.1 9.8 -23.6 -3.5 -7.3 68 68 A G T < 5S+ 0 0 72 -3,-1.4 2,-0.5 1,-0.2 -3,-0.3 0.719 71.5 149.6 68.8 22.7 -25.2 -5.1 -10.4 69 69 A V < + 0 0 9 -5,-2.7 -1,-0.2 -6,-0.2 -2,-0.2 -0.795 11.7 137.1 -91.6 125.5 -21.7 -6.2 -11.6 70 70 A M + 0 0 113 -2,-0.5 2,-0.3 -3,-0.1 -1,-0.1 -0.023 60.1 75.4-148.6 26.8 -21.5 -9.5 -13.6 71 71 A S S S- 0 0 77 -47,-0.0 -47,-0.1 -46,-0.0 3,-0.0 -0.951 75.9-100.9-141.1 152.9 -19.0 -8.2 -16.3 72 72 A I S S+ 0 0 42 -2,-0.3 -47,-0.2 1,-0.2 -40,-0.1 -0.955 85.5 31.3-144.8 157.0 -15.3 -7.6 -16.1 73 73 A P S S+ 0 0 4 0, 0.0 16,-2.7 0, 0.0 2,-0.4 0.532 75.7 159.9 -67.8 138.9 -12.9 -5.8 -15.8 74 74 A T E -BD 24 88A 6 -50,-2.3 -50,-3.0 14,-0.2 2,-0.4 -0.992 24.0-156.9-130.2 118.1 -15.1 -3.6 -13.6 75 75 A L E -BD 23 87A 3 12,-2.2 12,-2.7 -2,-0.4 2,-0.3 -0.774 9.8-171.3 -90.2 144.0 -13.4 -1.1 -11.3 76 76 A L E -BD 22 86A 0 -54,-2.2 -54,-2.7 -2,-0.4 2,-0.4 -0.929 11.7-151.9-124.6 155.9 -15.2 0.2 -8.2 77 77 A V E +BD 21 85A 3 8,-2.5 7,-3.0 -2,-0.3 8,-2.2 -1.000 18.5 176.1-126.7 130.5 -14.2 3.0 -5.8 78 78 A L E -BD 20 83A 2 -58,-2.9 -58,-3.0 -2,-0.4 2,-0.3 -0.883 11.7-160.5-127.1 156.2 -15.4 2.8 -2.3 79 79 A K E > S-BD 19 82A 78 3,-2.6 3,-1.4 -2,-0.3 -60,-0.2 -0.956 70.5 -20.1-147.2 119.9 -14.6 5.1 0.6 80 80 A D T 3 S- 0 0 124 -62,-2.3 -64,-0.3 -2,-0.3 -61,-0.1 0.777 133.0 -38.9 47.4 35.8 -15.0 4.3 4.4 81 81 A G T 3 S+ 0 0 36 -66,-2.1 2,-0.3 -63,-0.4 -1,-0.2 0.344 119.7 86.2 108.9 -2.6 -17.5 1.5 3.6 82 82 A E E < S-D 79 0A 137 -3,-1.4 -3,-2.6 -67,-0.2 -1,-0.2 -0.963 76.6-109.5-130.0 144.4 -19.7 2.8 0.7 83 83 A V E +D 78 0A 60 -2,-0.3 -5,-0.3 -5,-0.3 3,-0.1 -0.499 34.8 168.8 -66.8 138.1 -19.3 2.7 -3.1 84 84 A V E + 0 0 70 -7,-3.0 2,-0.3 1,-0.4 -6,-0.2 0.477 63.1 16.2-129.1 -17.6 -18.6 6.2 -4.6 85 85 A E E -D 77 0A 90 -8,-2.2 -8,-2.5 2,-0.0 -1,-0.4 -0.987 52.4-169.3-154.3 163.0 -17.7 5.3 -8.2 86 86 A T E +D 76 0A 59 -2,-0.3 2,-0.3 -10,-0.3 -10,-0.2 -0.972 10.0 173.1-151.1 142.1 -17.8 2.5 -10.8 87 87 A S E -D 75 0A 25 -12,-2.7 -12,-2.2 -2,-0.3 2,-0.3 -0.966 15.1-146.7-148.8 156.0 -16.1 2.1 -14.3 88 88 A V E +D 74 0A 91 -2,-0.3 -14,-0.2 -14,-0.2 -16,-0.1 -0.944 52.2 16.8-132.9 148.0 -15.8 -0.7 -16.9 89 89 A G S S- 0 0 23 -16,-2.7 -14,-0.1 -2,-0.3 -2,-0.0 -0.095 95.7 -36.1 86.8 175.5 -13.1 -1.9 -19.3 90 90 A F - 0 0 99 -16,-0.0 -2,-0.1 -2,-0.0 -58,-0.1 -0.245 54.8-166.9 -59.9 155.0 -9.4 -1.1 -19.6 91 91 A K - 0 0 49 4,-0.0 2,-0.1 3,-0.0 -53,-0.1 -0.980 20.8-119.1-141.4 145.7 -8.0 2.3 -18.7 92 92 A P > - 0 0 73 0, 0.0 4,-2.3 0, 0.0 5,-0.2 -0.392 35.2-106.9 -71.9 160.4 -4.6 3.9 -19.3 93 93 A K H > S+ 0 0 69 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.892 116.1 53.8 -55.3 -47.5 -2.5 5.0 -16.3 94 94 A E H > S+ 0 0 157 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.912 112.4 42.7 -63.6 -43.5 -3.0 8.7 -16.7 95 95 A A H > S+ 0 0 48 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.900 115.5 50.2 -65.0 -43.4 -6.8 8.4 -16.8 96 96 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.914 112.6 45.2 -66.4 -42.4 -6.9 6.0 -13.9 97 97 A Q H X S+ 0 0 57 -4,-3.0 4,-2.8 2,-0.2 -1,-0.2 0.848 113.2 51.5 -72.6 -29.2 -4.7 8.1 -11.7 98 98 A E H X S+ 0 0 83 -4,-1.9 4,-1.9 -5,-0.3 -2,-0.2 0.973 111.1 48.0 -65.9 -49.2 -6.7 11.2 -12.6 99 99 A L H < S+ 0 0 40 -4,-2.9 4,-0.4 1,-0.2 -2,-0.2 0.894 116.0 44.8 -55.6 -44.5 -9.9 9.3 -11.7 100 100 A V H >X S+ 0 0 0 -4,-2.4 3,-2.2 1,-0.2 4,-0.7 0.948 109.1 53.2 -68.5 -49.3 -8.3 8.2 -8.4 101 101 A N H >< S+ 0 0 71 -4,-2.8 3,-0.6 1,-0.3 -1,-0.2 0.811 100.4 63.9 -62.4 -27.2 -6.8 11.6 -7.4 102 102 A K T 3< S+ 0 0 158 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.698 110.6 37.6 -65.1 -20.6 -10.3 13.2 -7.8 103 103 A H T <4 0 0 28 -3,-2.2 -1,-0.2 -4,-0.4 -2,-0.2 0.334 360.0 360.0-116.6 2.4 -11.6 11.0 -4.9 104 104 A L << 0 0 93 -4,-0.7 -2,-0.1 -3,-0.6 -3,-0.1 0.977 360.0 360.0 -62.1 360.0 -8.6 10.9 -2.6