==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 06-MAR-09 2WC1 . COMPND 2 MOLECULE: FLAVODOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOBACTER CAPSULATUS; . AUTHOR I.PEREZ-DORADO,C.BITTEL,J.A.HERMOSO,N.CORTEZ,N.CARRILLO . 182 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8623.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 117 64.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 14.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 4.4 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 . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 7 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 41 22.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 2 0 1 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 2 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 PARALLEL BRIDGES PER LADDER . 1 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 232 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -40.4 26.7 50.9 14.0 2 2 A A - 0 0 17 1,-0.1 28,-0.2 2,-0.1 27,-0.1 -0.474 360.0-124.0 -80.2 155.8 27.1 47.3 12.8 3 3 A K S S+ 0 0 86 26,-1.8 47,-0.7 1,-0.1 46,-0.5 0.892 93.0 45.8 -67.3 -41.1 28.1 46.7 9.1 4 4 A I E S-ab 31 50A 0 26,-1.8 28,-2.7 25,-0.1 2,-0.3 -0.912 70.7-148.6-114.4 126.7 25.1 44.5 8.2 5 5 A G E - b 0 51A 0 45,-3.0 47,-2.5 -2,-0.5 2,-0.5 -0.705 12.1-159.9 -87.8 139.1 21.5 45.1 9.1 6 6 A L E + b 0 52A 1 27,-0.4 29,-2.1 -2,-0.3 2,-0.3 -0.934 19.4 162.9-125.6 108.0 19.4 42.0 9.6 7 7 A F E +cb 35 53A 5 45,-1.6 47,-2.1 -2,-0.5 2,-0.3 -0.920 7.1 174.5-126.1 152.5 15.6 42.3 9.4 8 8 A F E -cb 36 54A 10 27,-1.7 29,-2.6 -2,-0.3 2,-0.3 -0.957 24.2-139.3-149.6 165.4 12.8 39.8 8.9 9 9 A G + 0 0 0 45,-1.2 2,-0.3 -2,-0.3 65,-0.1 -0.906 33.0 162.5-122.1 150.0 9.1 39.4 8.8 10 10 A S - 0 0 21 -2,-0.3 62,-0.1 5,-0.1 -2,-0.0 -0.916 29.6-175.9-170.7 143.1 7.4 36.4 10.5 11 11 A D S S+ 0 0 61 -2,-0.3 -1,-0.1 60,-0.1 60,-0.0 0.773 93.5 24.0-109.9 -47.8 4.1 35.1 11.7 12 12 A T S S- 0 0 114 59,-0.0 -2,-0.0 58,-0.0 58,-0.0 0.156 110.1-103.5-108.2 21.5 4.8 31.8 13.4 13 13 A G S > S+ 0 0 4 1,-0.0 4,-2.5 3,-0.0 5,-0.2 0.284 88.3 114.7 82.0 -9.8 8.5 32.3 14.2 14 14 A T H > S+ 0 0 44 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.955 83.8 40.2 -58.5 -52.3 10.1 30.2 11.5 15 15 A T H > S+ 0 0 1 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.859 113.3 56.7 -66.0 -35.3 11.8 33.1 9.7 16 16 A R H > S+ 0 0 94 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.931 105.9 49.6 -61.6 -46.0 12.7 34.6 13.0 17 17 A K H X S+ 0 0 111 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.892 110.9 50.0 -60.9 -40.9 14.5 31.5 14.1 18 18 A I H X S+ 0 0 1 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.929 108.1 52.6 -63.0 -46.6 16.5 31.4 10.9 19 19 A A H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.921 111.2 48.1 -56.3 -41.6 17.4 35.1 11.3 20 20 A K H X S+ 0 0 91 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.908 107.4 54.4 -65.5 -41.0 18.7 34.2 14.7 21 21 A Q H < S+ 0 0 68 -4,-2.4 4,-0.4 1,-0.2 -1,-0.2 0.882 109.6 49.4 -58.9 -39.1 20.7 31.2 13.4 22 22 A I H >< S+ 0 0 0 -4,-2.3 3,-1.4 1,-0.2 4,-0.3 0.931 110.7 48.1 -66.2 -46.7 22.3 33.6 10.9 23 23 A K H >< S+ 0 0 18 -4,-2.2 3,-2.1 1,-0.3 -2,-0.2 0.874 99.5 68.0 -62.5 -37.5 23.2 36.1 13.6 24 24 A D T 3< S+ 0 0 136 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.671 95.7 58.8 -56.3 -18.2 24.7 33.4 15.9 25 25 A M T < S+ 0 0 50 -3,-1.4 2,-0.3 -4,-0.4 -1,-0.3 0.551 103.1 53.3 -90.8 -9.6 27.5 32.9 13.3 26 26 A F S < S- 0 0 20 -3,-2.1 2,-0.1 -4,-0.3 154,-0.1 -0.914 80.2-106.7-131.6 157.8 28.9 36.5 13.4 27 27 A D >> - 0 0 96 -2,-0.3 4,-2.0 1,-0.1 3,-0.7 -0.353 36.5-107.9 -76.9 157.2 30.2 39.1 15.8 28 28 A D T 34 S+ 0 0 114 1,-0.2 -1,-0.1 2,-0.2 -25,-0.1 0.725 115.1 61.6 -55.7 -25.1 28.3 42.2 16.8 29 29 A E T 34 S+ 0 0 167 1,-0.2 -26,-1.8 -27,-0.1 -1,-0.2 0.911 110.6 35.7 -70.7 -42.7 30.7 44.4 14.8 30 30 A V T <4 S+ 0 0 20 -3,-0.7 -26,-1.8 -28,-0.2 2,-0.4 0.839 127.3 22.8 -81.8 -33.1 29.9 42.8 11.4 31 31 A M B < S-a 4 0A 0 -4,-2.0 -1,-0.2 -28,-0.2 -26,-0.2 -0.996 70.6-131.6-141.2 140.7 26.2 42.1 11.9 32 32 A A - 0 0 16 -28,-2.7 3,-0.1 -2,-0.4 -6,-0.1 -0.343 41.7 -82.3 -84.1 166.4 23.4 43.5 14.1 33 33 A K - 0 0 158 1,-0.1 -27,-0.4 -2,-0.1 -1,-0.1 -0.367 57.8 -94.5 -65.5 144.7 20.8 41.6 16.1 34 34 A P - 0 0 27 0, 0.0 2,-0.4 0, 0.0 -27,-0.2 -0.387 47.0-168.9 -62.6 135.2 17.9 40.3 14.1 35 35 A L E -c 7 0A 62 -29,-2.1 -27,-1.7 -2,-0.1 2,-0.2 -0.992 23.3-121.7-133.0 136.1 14.9 42.6 14.2 36 36 A N E >> -c 8 0A 29 -2,-0.4 3,-2.1 -29,-0.2 4,-0.5 -0.488 26.0-126.8 -69.0 138.4 11.3 42.2 13.1 37 37 A V G >4 S+ 0 0 0 -29,-2.6 3,-0.6 1,-0.3 -1,-0.1 0.755 107.8 67.4 -60.8 -23.2 10.4 44.8 10.5 38 38 A N G 34 S+ 0 0 55 -30,-0.3 -1,-0.3 1,-0.2 35,-0.1 0.470 105.1 43.5 -76.6 2.7 7.3 45.8 12.6 39 39 A R G <4 S+ 0 0 180 -3,-2.1 -1,-0.2 2,-0.1 -2,-0.2 0.421 93.5 110.4-118.4 -8.6 9.8 47.1 15.2 40 40 A A << - 0 0 15 -3,-0.6 2,-0.4 -4,-0.5 3,-0.0 -0.452 58.3-140.3 -80.3 143.7 12.1 48.9 12.9 41 41 A D > - 0 0 103 -2,-0.2 4,-2.8 1,-0.1 5,-0.3 -0.787 19.9-126.8 -97.5 139.6 12.6 52.7 12.5 42 42 A V H > S+ 0 0 45 -2,-0.4 4,-2.6 1,-0.2 5,-0.1 0.904 112.0 46.6 -52.0 -46.1 13.1 54.1 9.0 43 43 A A H > S+ 0 0 73 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.866 112.3 50.7 -65.2 -37.2 16.3 55.9 10.0 44 44 A D H > S+ 0 0 92 1,-0.2 4,-0.5 2,-0.2 -2,-0.2 0.903 114.3 43.9 -66.6 -41.1 17.6 52.7 11.7 45 45 A F H < S+ 0 0 0 -4,-2.8 3,-0.5 1,-0.2 -2,-0.2 0.870 112.4 52.7 -70.6 -39.9 16.8 50.6 8.6 46 46 A M H < S+ 0 0 25 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.669 93.2 73.0 -73.2 -18.9 18.3 53.2 6.2 47 47 A A H < S+ 0 0 73 -4,-1.1 -1,-0.2 -3,-0.2 -2,-0.1 0.870 78.6 85.5 -65.8 -39.7 21.6 53.6 7.9 48 48 A Y < - 0 0 42 -4,-0.5 -44,-0.1 -3,-0.5 -45,-0.1 -0.352 55.8-163.6 -67.3 141.2 23.1 50.2 6.9 49 49 A D S S+ 0 0 91 -46,-0.5 42,-3.0 1,-0.2 2,-0.4 0.531 83.3 52.1 -97.1 -10.7 24.8 49.8 3.5 50 50 A F E S-bd 4 91A 43 -47,-0.7 -45,-3.0 40,-0.2 2,-0.4 -0.996 70.1-178.0-128.3 127.8 24.5 46.0 3.7 51 51 A L E -bd 5 92A 0 40,-2.8 42,-2.9 -2,-0.4 2,-0.5 -0.990 18.4-167.6-132.8 135.2 21.2 44.3 4.4 52 52 A I E -bd 6 93A 0 -47,-2.5 -45,-1.6 -2,-0.4 2,-0.4 -0.988 23.8-173.4-116.4 116.3 20.2 40.6 4.8 53 53 A L E -bd 7 94A 0 40,-2.8 42,-2.7 -2,-0.5 2,-0.3 -0.950 7.7-168.9-120.7 133.7 16.4 40.4 4.7 54 54 A G E +bd 8 95A 0 -47,-2.1 -45,-1.2 -2,-0.4 42,-0.2 -0.880 10.5 163.3-121.5 151.9 14.2 37.4 5.3 55 55 A T E - d 0 96A 0 40,-1.7 42,-1.9 -2,-0.3 -45,-0.1 -0.966 25.0-140.3-164.2 143.4 10.5 36.7 4.8 56 56 A P E - d 0 97A 15 0, 0.0 2,-0.4 0, 0.0 42,-0.2 -0.361 29.7-115.7 -92.7-178.2 8.0 33.8 4.6 57 57 A T + 0 0 29 40,-0.5 6,-0.2 6,-0.1 2,-0.2 -0.986 43.0 163.7-120.9 131.7 5.2 33.7 2.0 58 58 A L B > +G 62 0B 49 4,-2.4 4,-2.3 -2,-0.4 3,-0.3 -0.570 41.6 23.6-131.3-165.2 1.6 33.8 3.3 59 59 A G T 4 S- 0 0 30 9,-0.8 2,-0.4 1,-0.2 9,-0.1 -0.189 130.0 -20.8 46.2-113.2 -2.0 34.4 2.3 60 60 A D T 4 S- 0 0 128 3,-0.1 -1,-0.2 0, 0.0 3,-0.1 -0.725 123.9 -49.6-125.4 78.1 -2.0 33.7 -1.4 61 61 A G T 4 S+ 0 0 8 -2,-0.4 -2,-0.2 -3,-0.3 2,-0.2 0.757 105.3 139.8 64.2 25.6 1.6 34.1 -2.4 62 62 A Q B < -G 58 0B 65 -4,-2.3 -4,-2.4 1,-0.1 48,-0.2 -0.519 60.9 -98.6 -99.8 166.0 1.7 37.5 -0.6 63 63 A L - 0 0 23 -6,-0.2 -6,-0.1 -2,-0.2 -3,-0.1 -0.425 58.7 -87.6 -72.5 155.3 4.3 39.2 1.6 64 64 A P S S+ 0 0 0 0, 0.0 12,-2.6 0, 0.0 2,-0.3 -0.449 77.5 111.4 -69.0 143.6 3.5 38.8 5.3 65 65 A G S > >S- 0 0 0 10,-0.2 5,-2.1 8,-0.2 3,-1.1 -0.958 81.4 -72.1 173.4 180.0 1.1 41.4 6.7 66 66 A L G > 5S+ 0 0 85 -2,-0.3 3,-1.8 1,-0.2 -1,-0.1 0.859 125.5 60.3 -65.3 -33.9 -2.4 42.0 8.0 67 67 A S G 3 5S+ 0 0 74 1,-0.3 -1,-0.2 2,-0.1 6,-0.0 0.689 104.2 51.7 -66.6 -15.5 -3.9 41.5 4.5 68 68 A A G < 5S- 0 0 5 -3,-1.1 -9,-0.8 -9,-0.1 -1,-0.3 0.301 124.2-105.4-101.3 6.4 -2.4 38.0 4.6 69 69 A N T < 5 + 0 0 141 -3,-1.8 -3,-0.2 1,-0.2 2,-0.2 0.781 64.6 158.5 74.0 30.4 -4.0 37.2 7.9 70 70 A A < - 0 0 9 -5,-2.1 -1,-0.2 1,-0.1 -59,-0.1 -0.537 51.7-122.1 -77.8 151.7 -0.7 37.5 9.9 71 71 A A S S+ 0 0 86 -2,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.814 93.3 22.8 -65.8 -27.4 -1.3 38.2 13.6 72 72 A S S S- 0 0 70 -62,-0.1 -2,-0.1 -7,-0.1 -62,-0.1 -0.914 95.2 -83.8-137.6 163.0 0.7 41.4 13.2 73 73 A E + 0 0 78 -2,-0.3 -35,-0.2 -8,-0.1 2,-0.2 -0.204 55.6 154.3 -58.5 157.9 1.9 43.9 10.7 74 74 A S > - 0 0 3 -10,-0.2 4,-1.7 -37,-0.1 3,-0.3 -0.488 59.4 -22.7-154.1-136.6 5.0 42.9 8.7 75 75 A W H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -10,-0.2 0.883 124.5 64.4 -57.4 -41.9 6.6 43.6 5.4 76 76 A E H 4 S+ 0 0 63 -12,-2.6 -1,-0.2 1,-0.2 -11,-0.2 0.909 112.0 33.8 -47.3 -52.0 3.3 44.6 3.8 77 77 A E H > S+ 0 0 29 -3,-0.3 4,-0.6 -13,-0.2 -1,-0.2 0.746 116.1 57.5 -79.3 -24.6 3.0 47.6 6.0 78 78 A F H >< S+ 0 0 0 -4,-1.7 3,-0.6 1,-0.2 4,-0.5 0.881 92.8 64.2 -76.6 -39.1 6.7 48.4 6.3 79 79 A L G >X S+ 0 0 16 -4,-2.5 3,-2.3 1,-0.2 4,-0.6 0.908 97.5 55.4 -53.5 -47.4 7.6 48.8 2.6 80 80 A P G >4 S+ 0 0 89 0, 0.0 3,-1.1 0, 0.0 4,-0.3 0.880 99.6 63.3 -54.2 -36.6 5.4 51.9 2.1 81 81 A R G << S+ 0 0 104 -4,-0.6 -2,-0.2 -3,-0.6 -3,-0.1 0.656 117.2 27.6 -61.7 -17.2 7.3 53.5 5.0 82 82 A I G X4 S+ 0 0 0 -3,-2.3 3,-1.7 -4,-0.5 -1,-0.3 0.237 86.3 110.3-128.8 12.6 10.5 53.4 3.0 83 83 A A T << S+ 0 0 38 -3,-1.1 -2,-0.1 -4,-0.6 -1,-0.1 0.730 80.1 51.9 -61.3 -23.9 9.0 53.5 -0.6 84 84 A D T 3 S+ 0 0 135 -4,-0.3 -1,-0.3 2,-0.1 2,-0.2 0.456 89.9 103.3 -93.2 -1.4 10.5 57.0 -1.1 85 85 A Q < - 0 0 66 -3,-1.7 2,-0.5 1,-0.0 -3,-0.1 -0.484 68.4-129.9 -82.7 152.4 14.0 56.0 0.0 86 86 A D - 0 0 104 -2,-0.2 36,-0.1 1,-0.1 -2,-0.1 -0.894 16.4-172.1-104.0 127.7 16.9 55.5 -2.4 87 87 A F > + 0 0 0 34,-2.3 3,-2.0 -2,-0.5 37,-0.4 0.180 34.2 139.4-104.5 16.3 18.8 52.2 -2.0 88 88 A S T 3 S+ 0 0 66 1,-0.3 35,-0.2 33,-0.3 3,-0.1 -0.320 72.8 21.2 -59.8 140.2 21.6 53.0 -4.5 89 89 A G T 3 S+ 0 0 71 33,-0.7 2,-0.4 1,-0.2 -1,-0.3 0.326 98.3 118.4 83.0 -10.6 25.0 51.9 -3.2 90 90 A K < - 0 0 18 -3,-2.0 34,-3.0 32,-0.2 2,-0.6 -0.770 56.0-144.6 -95.3 135.4 23.4 49.4 -0.8 91 91 A T E -de 50 124A 15 -42,-3.0 -40,-2.8 -2,-0.4 2,-0.4 -0.862 21.6-173.3 -99.7 122.4 24.0 45.7 -1.0 92 92 A I E -de 51 125A 0 32,-3.1 34,-2.2 -2,-0.6 2,-0.4 -0.946 13.9-170.4-125.3 137.3 21.1 43.4 -0.2 93 93 A A E -de 52 126A 0 -42,-2.9 -40,-2.8 -2,-0.4 2,-0.4 -0.982 13.7-155.0-123.4 132.2 20.7 39.6 0.2 94 94 A L E -d 53 0A 2 32,-0.7 56,-2.2 -2,-0.4 2,-0.4 -0.854 10.9-173.8-112.3 140.1 17.3 37.9 0.6 95 95 A F E -df 54 150A 0 -42,-2.7 -40,-1.7 -2,-0.4 2,-0.4 -0.992 11.4-162.9-128.5 139.1 16.2 34.7 2.2 96 96 A G E -df 55 151A 1 54,-3.1 56,-2.9 -2,-0.4 2,-0.4 -0.955 10.0-150.8-126.8 144.1 12.8 33.3 2.0 97 97 A L E +df 56 152A 6 -42,-1.9 -40,-0.5 -2,-0.4 2,-0.3 -0.872 32.9 143.7-107.5 143.9 10.8 30.6 3.9 98 98 A G - 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