==== 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 2GZZ . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR H.XU,X.ZHANG,J.CHEN,C.JIN . 104 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5819.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 80 76.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 11.5 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 . 8 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 13.5 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 0 1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 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 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 0 172 0, 0.0 39,-0.0 0, 0.0 43,-0.0 0.000 360.0 360.0 360.0 131.9 4.3 3.3 -2.6 2 2 A A + 0 0 12 38,-0.1 50,-2.8 49,-0.1 2,-0.3 0.628 360.0 92.3 -68.6 -20.9 4.6 0.8 0.3 3 3 A I E +a 52 0A 35 48,-0.2 2,-0.3 50,-0.1 50,-0.2 -0.670 55.5 179.2 -87.5 133.6 7.3 2.7 2.0 4 4 A V E -a 53 0A 38 48,-2.3 50,-2.8 -2,-0.3 2,-0.4 -0.867 24.9-131.0-135.7 158.8 6.3 5.2 4.6 5 5 A K E +a 54 0A 153 -2,-0.3 2,-0.3 48,-0.2 50,-0.2 -0.976 36.2 169.2-120.0 125.1 8.2 7.7 6.9 6 6 A A E -a 55 0A 10 48,-2.5 50,-0.6 -2,-0.4 2,-0.2 -0.873 22.7-159.1-136.7 166.5 7.2 7.7 10.6 7 7 A T >> - 0 0 50 -2,-0.3 4,-2.6 48,-0.1 3,-1.8 -0.803 51.1 -84.3-132.4 176.2 8.1 8.9 14.1 8 8 A D T 34 S+ 0 0 76 1,-0.3 4,-0.4 -2,-0.2 52,-0.1 0.791 127.4 61.5 -53.6 -29.5 7.2 7.8 17.6 9 9 A Q T 34 S+ 0 0 189 1,-0.2 -1,-0.3 2,-0.1 4,-0.1 0.756 121.5 18.6 -66.5 -29.3 4.0 9.9 17.2 10 10 A S T <> S+ 0 0 36 -3,-1.8 4,-2.4 2,-0.1 3,-0.4 0.538 95.9 96.1-123.3 -15.7 2.7 7.8 14.2 11 11 A F H X S+ 0 0 2 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.866 87.2 48.2 -52.9 -48.2 4.7 4.5 14.3 12 12 A S H > S+ 0 0 72 -4,-0.4 4,-0.6 1,-0.2 -1,-0.2 0.881 112.3 49.2 -63.9 -39.4 2.0 2.5 16.2 13 13 A A H >4 S+ 0 0 68 -3,-0.4 3,-0.6 2,-0.2 4,-0.3 0.923 114.3 45.4 -65.8 -43.8 -0.8 3.7 13.8 14 14 A E H >< S+ 0 0 55 -4,-2.4 3,-1.1 1,-0.2 -2,-0.2 0.916 112.4 50.7 -66.1 -43.3 1.3 2.8 10.7 15 15 A T H 3< S+ 0 0 0 -4,-2.7 66,-1.9 1,-0.2 -1,-0.2 0.511 93.0 76.6 -77.5 -5.3 2.3 -0.6 12.1 16 16 A S T << S+ 0 0 51 -3,-0.6 2,-1.8 -4,-0.6 -1,-0.2 0.721 71.4 89.4 -73.3 -21.9 -1.3 -1.6 12.9 17 17 A E S < S- 0 0 140 -3,-1.1 -1,-0.2 -4,-0.3 2,-0.1 -0.467 105.6 -76.5 -88.0 72.2 -2.2 -2.3 9.3 18 18 A G S S- 0 0 37 -2,-1.8 62,-1.7 32,-0.1 63,-0.5 -0.471 99.7 -3.6 85.1-151.7 -1.3 -6.0 8.9 19 19 A V E S+B 79 0A 9 30,-0.4 32,-0.7 60,-0.2 2,-0.3 -0.692 74.1 178.2 -72.2 133.0 2.3 -7.2 8.6 20 20 A V E -Bc 78 51A 0 58,-2.7 58,-2.9 -2,-0.4 2,-0.6 -0.979 22.0-149.0-138.2 144.0 4.6 -4.2 8.5 21 21 A L E -Bc 77 52A 0 30,-2.4 32,-1.8 -2,-0.3 2,-0.3 -0.945 17.0-157.6-122.8 101.6 8.4 -4.1 8.3 22 22 A A E -Bc 76 53A 0 54,-3.1 54,-1.9 -2,-0.6 2,-0.6 -0.640 4.5-149.8 -81.8 147.1 9.9 -1.1 10.0 23 23 A D E -Bc 75 54A 1 30,-2.4 32,-2.5 -2,-0.3 2,-0.7 -0.930 4.0-159.3-125.4 93.8 13.4 0.1 9.1 24 24 A F E +Bc 74 55A 0 50,-2.8 50,-2.2 -2,-0.6 2,-0.2 -0.754 43.2 127.6 -75.8 112.8 15.2 1.8 12.0 25 25 A W E - c 0 56A 20 30,-2.3 32,-2.7 -2,-0.7 33,-0.3 -0.771 47.2-139.1-149.9-176.0 17.8 3.9 10.2 26 26 A A > - 0 0 4 30,-0.2 3,-2.3 -2,-0.2 6,-0.1 -0.916 28.8-117.9-152.8 147.7 19.2 7.5 10.0 27 27 A P T 3 S+ 0 0 58 0, 0.0 6,-0.0 0, 0.0 29,-0.0 0.708 114.4 65.1 -59.1 -18.3 20.2 9.5 6.8 28 28 A W T 3 S+ 0 0 195 -3,-0.0 2,-0.0 0, 0.0 0, 0.0 0.603 84.1 107.5 -75.2 -14.2 23.8 9.6 8.3 29 29 A a < - 0 0 17 -3,-2.3 4,-0.0 1,-0.1 -4,-0.0 -0.254 50.7-167.8 -64.3 153.3 23.9 5.8 7.9 30 30 A G S >> S+ 0 0 46 2,-0.1 3,-1.9 3,-0.1 4,-0.5 0.817 85.7 44.2-103.3 -65.1 26.1 4.0 5.3 31 31 A P H >> S+ 0 0 68 0, 0.0 3,-1.3 0, 0.0 4,-1.1 0.793 104.8 66.4 -53.2 -31.7 24.9 0.3 5.3 32 32 A a H 3> S+ 0 0 2 1,-0.3 4,-1.7 2,-0.2 3,-0.2 0.834 92.8 60.7 -58.6 -32.6 21.2 1.5 5.3 33 33 A K H <4 S+ 0 0 111 -3,-1.9 -1,-0.3 1,-0.2 -3,-0.1 0.763 99.4 57.1 -68.4 -23.8 21.8 2.9 1.8 34 34 A M H << S+ 0 0 104 -3,-1.3 4,-0.4 -4,-0.5 -1,-0.2 0.881 110.7 41.3 -71.6 -40.9 22.6 -0.6 0.6 35 35 A I H X S+ 0 0 0 -4,-1.1 4,-2.5 1,-0.2 3,-0.4 0.733 95.3 82.5 -83.1 -21.4 19.2 -2.0 1.8 36 36 A A H X S+ 0 0 32 -4,-1.7 4,-1.8 1,-0.2 -1,-0.2 0.910 94.5 44.2 -49.8 -50.6 17.1 1.1 0.6 37 37 A P H > S+ 0 0 63 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.822 110.5 56.7 -66.5 -26.4 16.9 -0.2 -3.1 38 38 A V H > S+ 0 0 11 -4,-0.4 4,-2.3 -3,-0.4 -2,-0.2 0.912 105.5 50.3 -67.6 -40.1 16.1 -3.7 -1.6 39 39 A L H X S+ 0 0 3 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.857 108.4 52.7 -64.3 -34.2 13.2 -2.0 0.2 40 40 A E H X S+ 0 0 101 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.891 108.0 49.9 -66.3 -38.1 12.2 -0.5 -3.2 41 41 A E H X S+ 0 0 72 -4,-2.1 4,-0.9 2,-0.2 -2,-0.2 0.909 108.9 53.3 -63.8 -36.1 12.3 -4.0 -4.7 42 42 A L H X>S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 5,-0.7 0.880 105.7 52.5 -66.6 -37.3 10.1 -5.0 -1.7 43 43 A D H X5S+ 0 0 43 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.950 113.8 44.6 -54.1 -47.0 7.6 -2.2 -2.7 44 44 A Q H <5S+ 0 0 147 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.616 125.5 31.4 -74.5 -13.7 7.7 -3.8 -6.2 45 45 A E H <5S+ 0 0 86 -4,-0.9 -2,-0.2 -3,-0.5 -3,-0.2 0.638 135.1 17.3-120.9 -24.3 7.3 -7.4 -4.9 46 46 A M H >X5S+ 0 0 23 -4,-2.9 3,-2.6 -5,-0.2 4,-2.5 0.415 82.6 111.0-132.0 -5.2 5.3 -7.3 -1.7 47 47 A G T 3< - c 0 25A 20 -50,-0.6 3,-1.8 -2,-0.4 4,-0.4 -0.706 12.0-160.3 -83.5 104.2 15.0 7.9 11.9 57 57 A V G > S+ 0 0 19 -32,-2.7 3,-1.0 -2,-0.8 -1,-0.2 0.778 84.9 71.6 -58.8 -27.1 16.6 6.8 15.2 58 58 A D G 3 S+ 0 0 100 -33,-0.3 -1,-0.3 1,-0.3 3,-0.1 0.710 114.8 25.4 -65.6 -17.7 18.3 10.2 15.7 59 59 A E G < S+ 0 0 149 -3,-1.8 -1,-0.3 1,-0.1 -51,-0.2 0.269 123.5 55.4-120.6 3.4 14.9 11.7 16.5 60 60 A N <> + 0 0 7 -3,-1.0 4,-2.4 -4,-0.4 5,-0.2 -0.242 54.4 139.7-139.1 40.0 13.2 8.5 17.7 61 61 A Q H > S+ 0 0 124 1,-0.2 4,-2.8 2,-0.2 5,-0.1 0.805 74.1 58.8 -55.5 -32.1 15.5 7.2 20.5 62 62 A E H > S+ 0 0 153 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.949 108.0 42.3 -66.2 -48.4 12.3 6.3 22.5 63 63 A T H > S+ 0 0 1 2,-0.2 4,-0.6 1,-0.2 -2,-0.2 0.901 115.8 50.2 -68.2 -39.5 11.0 3.9 19.8 64 64 A A H ><>S+ 0 0 4 -4,-2.4 5,-2.7 1,-0.2 3,-1.5 0.959 111.1 48.8 -58.9 -48.7 14.5 2.5 19.3 65 65 A G H ><5S+ 0 0 51 -4,-2.8 3,-1.0 1,-0.3 -2,-0.2 0.799 95.6 74.7 -61.2 -28.7 14.8 2.0 23.1 66 66 A K H 3<5S+ 0 0 147 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.775 114.8 21.3 -56.0 -29.2 11.4 0.3 23.0 67 67 A Y T <<5S- 0 0 69 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.183 115.4-105.6-122.9 10.4 13.1 -2.8 21.5 68 68 A G T < 5 + 0 0 59 -3,-1.0 2,-0.3 -4,-0.3 -3,-0.2 0.785 54.1 174.9 65.0 28.4 16.7 -2.1 22.6 69 69 A V < + 0 0 21 -5,-2.7 -1,-0.2 -6,-0.2 3,-0.1 -0.555 12.1 157.2 -62.3 125.6 17.7 -1.0 19.1 70 70 A M + 0 0 180 -2,-0.3 2,-0.3 1,-0.1 -1,-0.2 0.278 58.9 41.5-136.5 1.3 21.3 0.2 19.5 71 71 A S S S- 0 0 80 -47,-0.0 -1,-0.1 18,-0.0 -47,-0.1 -0.922 81.2-101.0-144.8 163.1 22.6 -0.2 15.9 72 72 A I S S+ 0 0 52 -2,-0.3 -47,-0.2 1,-0.2 2,-0.1 -0.963 88.5 45.1-142.9 156.3 21.2 0.4 12.3 73 73 A P S S+ 0 0 2 0, 0.0 16,-2.8 0, 0.0 2,-0.4 0.505 77.9 163.1 -66.6 138.9 20.0 -0.7 9.8 74 74 A T E -BD 24 88A 5 -50,-2.2 -50,-2.8 14,-0.2 2,-0.4 -0.975 24.3-150.8-129.8 142.7 17.7 -2.6 12.2 75 75 A L E -BD 23 87A 0 12,-3.1 12,-2.4 -2,-0.4 2,-0.5 -0.960 8.6-170.4-123.4 126.5 14.4 -4.2 11.0 76 76 A L E -BD 22 86A 0 -54,-1.9 -54,-3.1 -2,-0.4 2,-0.6 -0.983 10.9-154.0-118.4 119.4 11.3 -4.8 13.2 77 77 A V E -BD 21 85A 0 8,-2.7 7,-3.1 -2,-0.5 8,-2.2 -0.883 19.3-173.9 -90.2 123.2 8.5 -6.9 11.7 78 78 A L E -BD 20 83A 2 -58,-2.9 -58,-2.7 -2,-0.6 2,-0.4 -0.852 11.4-161.6-111.6 153.6 5.3 -5.9 13.4 79 79 A K E > S-BD 19 82A 96 3,-2.8 3,-1.6 -2,-0.3 -60,-0.2 -0.985 75.1 -15.7-136.2 124.3 1.9 -7.6 12.9 80 80 A D T 3 S- 0 0 122 -62,-1.7 -64,-0.3 -2,-0.4 -61,-0.1 0.788 132.6 -46.0 51.0 34.1 -1.3 -5.8 13.8 81 81 A G T 3 S+ 0 0 31 -66,-1.9 2,-0.3 -63,-0.5 -1,-0.3 0.404 121.1 87.7 98.5 0.9 0.6 -3.1 15.8 82 82 A E E < S-D 79 0A 140 -3,-1.6 -3,-2.8 -67,-0.2 -1,-0.2 -0.939 84.9 -94.3-128.4 150.3 3.0 -5.4 17.9 83 83 A V E +D 78 0A 46 -2,-0.3 -5,-0.3 -5,-0.3 3,-0.1 -0.439 39.9 169.5 -62.3 133.2 6.5 -6.7 17.1 84 84 A V E + 0 0 43 -7,-3.1 2,-0.3 1,-0.4 -6,-0.2 0.583 66.3 0.3-117.9 -24.7 6.3 -10.2 15.7 85 85 A E E -D 77 0A 66 -8,-2.2 -8,-2.7 2,-0.0 -1,-0.4 -0.980 58.2-150.3-158.8 165.0 10.0 -10.5 14.6 86 86 A T E +D 76 0A 66 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.965 13.1 172.9-136.3 150.9 13.4 -8.7 14.5 87 87 A S E -D 75 0A 27 -12,-2.4 -12,-3.1 -2,-0.3 2,-0.3 -0.964 14.4-150.5-150.5 159.3 16.5 -8.7 12.2 88 88 A V E +D 74 0A 81 -2,-0.3 -14,-0.2 -14,-0.2 -16,-0.1 -0.966 53.0 6.9-133.8 147.7 19.7 -6.5 12.1 89 89 A G S S- 0 0 24 -16,-2.8 -14,-0.0 -2,-0.3 2,-0.0 -0.084 99.8 -26.6 76.9-178.0 22.0 -5.5 9.2 90 90 A F + 0 0 86 -16,-0.0 -2,-0.1 -3,-0.0 -58,-0.1 -0.320 55.7 175.6 -64.7 150.3 21.6 -6.0 5.4 91 91 A K - 0 0 68 -4,-0.1 2,-0.1 -2,-0.0 -53,-0.1 -0.949 32.1-110.9-149.0 145.5 19.6 -8.9 3.9 92 92 A P > - 0 0 68 0, 0.0 4,-2.4 0, 0.0 3,-0.3 -0.340 37.3-103.5 -70.8 161.2 18.8 -9.7 0.2 93 93 A K H > S+ 0 0 59 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.772 120.4 55.8 -58.7 -31.7 15.2 -9.3 -1.0 94 94 A E H > S+ 0 0 145 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.935 109.6 44.9 -68.0 -45.5 14.6 -13.1 -1.0 95 95 A A H > S+ 0 0 36 -3,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.905 114.6 49.7 -64.7 -40.4 15.6 -13.4 2.7 96 96 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.899 107.3 54.2 -64.6 -40.6 13.5 -10.4 3.5 97 97 A Q H X S+ 0 0 56 -4,-2.4 4,-3.0 -5,-0.2 -2,-0.2 0.900 109.8 47.6 -59.8 -39.3 10.5 -11.9 1.6 98 98 A E H X S+ 0 0 141 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.913 108.4 54.4 -68.1 -40.4 10.9 -15.0 3.8 99 99 A L H < S+ 0 0 18 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.854 115.8 39.7 -60.3 -37.9 11.1 -12.8 7.0 100 100 A V H >X S+ 0 0 0 -4,-2.2 3,-2.2 2,-0.1 4,-0.7 0.934 112.4 57.6 -68.7 -49.7 7.8 -11.3 5.9 101 101 A N H >< S+ 0 0 106 -4,-3.0 3,-0.9 1,-0.3 -2,-0.2 0.823 93.1 65.1 -58.1 -39.2 6.3 -14.6 4.7 102 102 A K T 3< S+ 0 0 111 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.1 0.545 113.9 34.2 -65.4 -5.9 6.7 -16.4 8.1 103 103 A H T <4 0 0 33 -3,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.382 360.0 360.0-127.0 -3.5 4.1 -13.9 9.5 104 104 A L << 0 0 125 -3,-0.9 -2,-0.2 -4,-0.7 -3,-0.1 0.896 360.0 360.0 -60.2 360.0 1.8 -13.4 6.4