==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 20-JUN-09 3HXJ . COMPND 2 MOLECULE: PYRROLO-QUINOLINE QUINONE; . SOURCE 2 ORGANISM_SCIENTIFIC: METHANOCOCCUS MARIPALUDIS; . AUTHOR F.FOROUHAR,Y.CHEN,J.SEETHARAMAN,S.SAHDEV,R.XIAO,C.CICCOSANTI . 1189 15 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47500.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 715 60.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 431 36.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 68 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 116 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 96 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 12 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 0 PARALLEL BRIDGES PER LADDER . 6 26 5 35 21 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 . 5 0 16 0 4 4 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 12 A K 0 0 127 0, 0.0 5,-0.2 0, 0.0 1005,-0.1 0.000 360.0 360.0 360.0 144.0 -19.3 24.1 78.9 2 13 A W >> + 0 0 17 1003,-0.3 4,-4.2 1,-0.1 3,-1.6 0.843 360.0 159.6 51.6 39.8 -22.8 25.1 77.9 3 14 A E T 34 + 0 0 96 1,-0.3 -1,-0.1 2,-0.2 5,-0.1 0.808 69.8 57.6 -59.7 -32.0 -21.5 25.8 74.3 4 15 A F T 34 S+ 0 0 25 1,-0.1 866,-1.8 865,-0.1 885,-0.4 0.649 122.3 25.8 -73.9 -14.3 -25.1 25.5 73.0 5 16 A L T <4 S+ 0 0 2 -3,-1.6 2,-0.4 1,-0.2 -2,-0.2 0.727 120.8 47.4-115.3 -42.3 -26.1 28.3 75.4 6 17 A I S < S- 0 0 27 -4,-4.2 -1,-0.2 -5,-0.2 883,-0.2 -0.909 75.1-129.3-113.2 134.6 -23.0 30.5 76.1 7 18 A G - 0 0 3 -2,-0.4 903,-3.1 881,-0.4 2,-0.3 -0.312 21.4-159.3 -76.5 161.8 -20.5 31.8 73.6 8 19 A N E -A 909 0A 27 881,-0.3 2,-0.4 901,-0.3 901,-0.2 -0.966 6.1-151.0-140.5 155.5 -16.8 31.4 73.9 9 20 A S E -A 908 0A 63 899,-3.0 899,-3.3 -2,-0.3 2,-0.2 -0.994 16.0-131.0-132.4 134.5 -13.7 33.1 72.4 10 21 A I E -A 907 0A 86 -2,-0.4 897,-0.3 897,-0.3 896,-0.1 -0.601 35.8-102.5 -82.6 143.4 -10.3 31.6 71.7 11 22 A D - 0 0 72 895,-3.3 2,-0.5 -2,-0.2 -1,-0.1 -0.254 38.4-105.4 -62.6 151.5 -7.2 33.5 73.0 12 23 A S - 0 0 63 893,-0.0 14,-0.1 14,-0.0 -1,-0.1 -0.684 36.5-164.7 -84.1 125.2 -5.2 35.6 70.5 13 24 A S - 0 0 48 -2,-0.5 2,-0.1 12,-0.1 10,-0.1 -0.857 25.4-105.6-111.2 145.0 -1.9 34.1 69.5 14 25 A P - 0 0 75 0, 0.0 2,-0.4 0, 0.0 10,-0.2 -0.415 34.3-150.1 -67.6 138.3 1.0 35.9 67.7 15 26 A I E -B 23 0B 106 8,-1.7 8,-2.0 -2,-0.1 2,-0.7 -0.919 13.9-123.4-115.1 138.7 1.4 35.0 64.1 16 27 A L E -B 22 0B 46 -2,-0.4 6,-0.3 6,-0.2 2,-0.1 -0.676 28.4-143.6 -79.1 116.1 4.6 35.0 62.1 17 28 A A > - 0 0 19 4,-3.6 3,-1.7 -2,-0.7 152,-0.1 -0.463 19.4-117.9 -76.1 153.4 4.2 37.3 59.1 18 29 A K T 3 S+ 0 0 94 1,-0.3 151,-2.6 2,-0.1 -1,-0.1 0.822 112.1 66.1 -61.3 -31.9 5.9 36.3 55.9 19 30 A N T 3 S- 0 0 41 149,-0.2 188,-2.5 1,-0.1 -1,-0.3 0.377 126.2 -98.6 -73.3 7.3 8.1 39.4 55.9 20 31 A G S < S+ 0 0 7 -3,-1.7 -2,-0.1 1,-0.3 184,-0.1 0.358 86.2 126.3 92.9 -5.0 9.7 38.0 59.1 21 32 A T - 0 0 7 186,-0.1 -4,-3.6 -5,-0.1 2,-0.5 -0.387 53.1-139.9 -84.5 162.7 7.6 40.1 61.5 22 33 A I E -B 16 0B 22 -6,-0.3 265,-2.6 263,-0.2 2,-0.3 -0.948 15.4-156.0-127.4 109.8 5.5 38.8 64.4 23 34 A Y E -Bc 15 287B 60 -8,-2.0 -8,-1.7 -2,-0.5 265,-0.2 -0.681 16.0-137.4 -87.9 137.2 2.1 40.5 64.9 24 35 A L - 0 0 29 263,-1.8 2,-1.0 -2,-0.3 264,-0.1 0.890 23.6-154.6 -57.5 -43.5 0.5 40.4 68.3 25 36 A G S S+ 0 0 37 262,-0.3 -1,-0.2 1,-0.1 3,-0.1 -0.543 90.9 57.0 99.0 -67.8 -2.9 39.6 66.9 26 37 A S S > S- 0 0 31 -2,-1.0 3,-2.4 1,-0.3 4,-0.2 0.591 93.0-170.6 -69.9 -7.1 -4.9 41.1 69.8 27 38 A S T 3 - 0 0 19 1,-0.3 -1,-0.3 260,-0.1 3,-0.2 -0.308 60.1 -29.4 54.1-121.3 -2.9 44.2 68.7 28 39 A N T >> S+ 0 0 27 -3,-0.1 4,-2.4 1,-0.1 3,-0.8 0.198 100.8 117.8-111.1 14.4 -3.4 46.9 71.4 29 40 A K T <4 S+ 0 0 88 -3,-2.4 -1,-0.1 1,-0.3 -2,-0.1 0.888 93.8 24.6 -46.3 -47.8 -6.9 45.8 72.4 30 41 A N T 34 S+ 0 0 24 -4,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.389 126.0 53.8 -99.5 0.8 -5.6 45.1 75.9 31 42 A L T <4 S- 0 0 4 -3,-0.8 12,-2.6 1,-0.3 2,-0.3 0.850 110.4 -36.3-104.4 -44.9 -2.7 47.4 75.8 32 43 A Y E < -H 42 0C 4 -4,-2.4 2,-0.3 10,-0.2 -1,-0.3 -0.985 40.1-128.3-168.2 176.4 -3.7 50.9 74.8 33 44 A A E -H 41 0C 15 8,-1.5 8,-2.7 -2,-0.3 2,-0.7 -0.959 26.3-120.1-136.7 153.0 -5.9 53.3 72.8 34 45 A I E -H 40 0C 107 -2,-0.3 6,-0.2 6,-0.2 5,-0.1 -0.866 27.3-137.7-101.2 118.3 -5.0 56.2 70.5 35 46 A N > - 0 0 17 4,-2.5 3,-2.0 -2,-0.7 908,-0.0 -0.245 25.5-108.1 -66.6 159.0 -6.5 59.5 71.6 36 47 A T T 3 S+ 0 0 114 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.894 122.2 54.5 -55.4 -43.6 -8.0 61.8 69.0 37 48 A D T 3 S- 0 0 112 1,-0.1 -1,-0.3 0, 0.0 -2,-0.1 0.509 126.1-104.5 -70.8 -2.2 -5.0 64.2 69.4 38 49 A G S < S+ 0 0 41 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.200 75.9 140.2 99.6 -16.2 -2.8 61.2 68.6 39 50 A S - 0 0 54 -5,-0.1 -4,-2.5 1,-0.1 2,-0.4 -0.024 53.0-114.1 -55.4 163.5 -1.7 60.7 72.2 40 51 A V E -H 34 0C 30 -6,-0.2 2,-0.7 -8,-0.0 -6,-0.2 -0.893 18.6-159.8-108.3 133.4 -1.4 57.2 73.7 41 52 A K E -H 33 0C 33 -8,-2.7 -8,-1.5 -2,-0.4 2,-0.3 -0.890 14.4-156.1-113.0 98.7 -3.6 56.0 76.5 42 53 A W E -H 32 0C 7 -2,-0.7 2,-1.3 -10,-0.2 -10,-0.2 -0.552 15.6-136.8 -77.8 137.7 -1.9 53.0 78.2 43 54 A F S S+ 0 0 0 -12,-2.6 2,-0.3 -2,-0.3 -1,-0.1 -0.352 72.9 97.3 -88.8 54.5 -4.1 50.5 80.1 44 55 A F S S- 0 0 1 -2,-1.3 4,-0.1 887,-0.1 5,-0.1 -0.964 85.7 -75.9-139.2 156.6 -1.8 50.3 83.0 45 56 A K > - 0 0 40 -2,-0.3 3,-1.7 1,-0.1 4,-0.3 -0.185 49.5-108.0 -55.7 139.8 -1.6 52.0 86.4 46 57 A S G > S+ 0 0 63 1,-0.3 3,-0.9 2,-0.2 2,-0.3 0.786 114.3 50.5 -33.9 -53.0 -0.4 55.6 86.4 47 58 A G G 3 S+ 0 0 73 1,-0.2 -1,-0.3 3,-0.0 -2,-0.1 -0.034 97.4 68.5 -86.8 35.4 3.0 54.9 88.0 48 59 A E G < S+ 0 0 26 -3,-1.7 25,-2.3 -2,-0.3 2,-0.6 0.435 79.9 81.2-126.6 -5.3 4.1 52.1 85.6 49 60 A I E < +D 72 0B 36 -3,-0.9 2,-0.5 -4,-0.3 23,-0.2 -0.913 53.3 177.9-108.2 122.2 4.5 54.0 82.4 50 61 A I E -D 71 0B 112 21,-2.4 21,-3.3 -2,-0.6 2,-0.4 -0.973 23.8-137.3-127.7 120.2 7.8 55.9 81.8 51 62 A E E -D 70 0B 72 -2,-0.5 19,-0.3 19,-0.2 2,-0.2 -0.612 24.2-145.1 -76.8 126.0 8.6 57.8 78.7 52 63 A C E -D 69 0B 10 17,-3.3 17,-0.6 -2,-0.4 225,-0.0 -0.550 4.2-138.4 -90.9 156.4 12.2 57.1 77.6 53 64 A R - 0 0 155 -2,-0.2 15,-0.1 15,-0.1 11,-0.1 -0.859 20.9-153.0-119.2 94.3 14.6 59.6 76.0 54 65 A P - 0 0 8 0, 0.0 9,-2.4 0, 0.0 2,-0.2 -0.176 8.1-143.0 -61.1 156.6 16.6 58.0 73.2 55 66 A S E -IJ 62 274D 42 219,-3.1 219,-2.5 7,-0.2 2,-0.5 -0.645 6.9-129.6-114.6 172.6 20.0 59.4 72.2 56 67 A I E >S-I 61 0D 58 5,-2.5 5,-0.5 217,-0.2 3,-0.3 -0.982 70.4 -28.0-127.2 118.6 21.7 59.7 68.9 57 68 A G T 5S- 0 0 23 -2,-0.5 217,-0.1 1,-0.2 3,-0.1 -0.343 90.6 -70.7 76.0-159.0 25.2 58.4 68.6 58 69 A K T 5S+ 0 0 185 1,-0.1 -1,-0.2 -3,-0.1 -3,-0.0 0.499 110.4 85.8-113.7 -8.2 27.6 58.2 71.6 59 70 A D T 5S- 0 0 128 -3,-0.3 -2,-0.1 1,-0.1 -1,-0.1 0.527 108.9-102.4 -72.5 -5.3 28.3 61.9 72.2 60 71 A G T 5 + 0 0 48 1,-0.3 -3,-0.1 -4,-0.2 -1,-0.1 0.422 64.6 161.7 99.1 -2.4 25.2 62.3 74.3 61 72 A T E < -I 56 0D 64 -5,-0.5 -5,-2.5 1,-0.1 2,-0.3 -0.260 36.9-125.8 -53.5 136.5 23.2 64.0 71.6 62 73 A I E -I 55 0D 96 -7,-0.2 2,-0.4 211,-0.1 -7,-0.2 -0.676 14.7-123.1 -90.7 139.2 19.4 63.8 72.4 63 74 A Y + 0 0 29 -9,-2.4 210,-0.1 -2,-0.3 -7,-0.0 -0.675 28.4 177.0 -81.7 131.3 16.9 62.4 70.0 64 75 A F + 0 0 181 -2,-0.4 2,-0.1 -11,-0.1 -1,-0.1 -0.358 36.4 114.7-129.8 53.5 14.1 64.8 69.0 65 76 A G S S- 0 0 25 2,-0.2 -2,-0.0 207,-0.0 207,-0.0 -0.377 79.9 -86.5-111.5-167.9 12.0 63.0 66.4 66 77 A S S S+ 0 0 96 -2,-0.1 2,-0.2 2,-0.1 240,-0.0 0.686 92.8 100.9 -73.5 -22.3 8.5 61.5 66.0 67 78 A D - 0 0 8 238,-0.0 2,-0.4 1,-0.0 -2,-0.2 -0.444 55.8-164.3 -67.6 135.1 9.4 58.2 67.5 68 79 A K E - E 0 306B 83 238,-1.5 238,-3.3 -2,-0.2 2,-0.5 -0.979 3.2-159.1-124.8 137.4 8.3 57.7 71.2 69 80 A V E -DE 52 305B 1 -17,-0.6 -17,-3.3 -2,-0.4 2,-0.4 -0.966 7.6-170.3-120.4 127.1 9.6 55.1 73.5 70 81 A Y E -DE 51 304B 35 234,-2.8 234,-2.3 -2,-0.5 2,-0.6 -0.935 15.0-148.7-119.6 140.9 7.8 53.9 76.7 71 82 A A E -DE 50 303B 10 -21,-3.3 -21,-2.4 -2,-0.4 2,-0.5 -0.925 19.0-166.5-105.6 116.2 9.0 51.7 79.5 72 83 A I E -DE 49 302B 0 230,-2.9 230,-1.7 -2,-0.6 -23,-0.2 -0.924 13.3-175.4-110.5 123.9 6.1 49.7 81.0 73 84 A N - 0 0 85 -25,-2.3 228,-0.1 -2,-0.5 -24,-0.1 -0.763 20.2-161.2-115.9 82.3 6.4 47.9 84.3 74 85 A P - 0 0 10 0, 0.0 5,-0.1 0, 0.0 -30,-0.1 -0.305 16.8-117.1 -67.1 144.0 3.1 46.0 84.7 75 86 A D >> - 0 0 64 1,-0.1 3,-1.8 -2,-0.0 4,-1.0 -0.287 37.5 -97.6 -71.8 164.8 1.9 44.7 88.0 76 87 A G G >4 S+ 0 0 17 1,-0.3 3,-0.5 2,-0.2 305,-0.4 0.844 127.0 54.8 -54.3 -35.8 1.5 40.9 88.4 77 88 A T G 34 S+ 0 0 42 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.671 110.1 47.8 -71.6 -17.2 -2.2 41.3 87.7 78 89 A E G X4 S+ 0 0 7 -3,-1.8 3,-2.3 1,-0.1 4,-0.4 0.545 79.6 97.8-100.8 -10.7 -1.4 43.1 84.5 79 90 A K G X< S+ 0 0 54 -4,-1.0 3,-1.1 -3,-0.5 5,-0.3 0.750 73.8 67.5 -48.6 -31.1 1.2 40.6 83.1 80 91 A W G 3 S+ 0 0 46 297,-0.3 -1,-0.3 -4,-0.3 3,-0.3 0.739 83.2 72.5 -65.6 -24.0 -1.4 39.0 80.9 81 92 A R G < S+ 0 0 22 -3,-2.3 2,-0.3 1,-0.3 -1,-0.2 0.779 113.9 18.4 -63.3 -26.1 -1.8 42.0 78.7 82 93 A F S < S- 0 0 23 -3,-1.1 2,-0.9 -4,-0.4 -1,-0.3 -0.851 77.4-134.5-150.7 109.7 1.6 41.3 77.2 83 94 A D 0 0 138 -2,-0.3 213,-0.1 -3,-0.3 -3,-0.1 -0.493 360.0 360.0 -65.2 102.2 3.4 38.0 77.3 84 95 A T 0 0 70 -2,-0.9 214,-0.1 -5,-0.3 218,-0.1 -0.103 360.0 360.0 -63.8 360.0 7.0 39.1 78.2 85 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 86 101 A S 0 0 92 0, 0.0 3,-0.0 0, 0.0 11,-0.0 0.000 360.0 360.0 360.0 157.8 6.5 29.0 68.7 87 102 A D + 0 0 39 39,-0.1 11,-2.8 11,-0.1 2,-0.3 0.212 360.0 54.7-113.9 12.1 6.7 25.5 67.2 88 103 A F E -N 97 0E 35 9,-0.2 2,-0.3 38,-0.1 9,-0.2 -0.934 52.9-165.9-143.6 166.4 3.5 25.7 65.3 89 104 A T E -N 96 0E 36 7,-2.2 7,-2.7 -2,-0.3 2,-0.4 -0.960 16.5-142.2-153.6 132.0 1.4 27.6 62.8 90 105 A I E +N 95 0E 61 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.843 22.9 172.5-100.9 133.8 -2.3 27.3 61.9 91 106 A F E > -N 94 0E 54 3,-2.6 3,-1.0 -2,-0.4 -2,-0.0 -0.974 64.1 -20.0-144.1 125.5 -3.4 27.6 58.3 92 107 A E T 3 S- 0 0 149 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.893 127.3 -44.6 41.8 61.6 -6.9 27.0 56.9 93 108 A D T 3 S+ 0 0 83 1,-0.2 16,-0.4 15,-0.1 2,-0.4 0.713 117.5 109.2 60.8 24.2 -8.2 24.9 59.8 94 109 A I E < -N 91 0E 27 -3,-1.0 -3,-2.6 14,-0.1 2,-0.6 -0.992 59.4-144.4-133.8 127.7 -5.0 22.8 60.0 95 110 A L E -NO 90 107E 0 12,-3.4 12,-3.6 -2,-0.4 2,-0.7 -0.797 10.3-164.3 -91.9 120.4 -2.4 22.9 62.7 96 111 A Y E +NO 89 106E 6 -7,-2.7 -7,-2.2 -2,-0.6 2,-0.4 -0.921 19.2 170.6-105.4 110.6 1.2 22.5 61.5 97 112 A V E -NO 88 105E 2 8,-2.5 8,-3.1 -2,-0.7 -9,-0.2 -0.981 21.7-145.3-127.7 133.9 3.4 21.7 64.6 98 113 A T E - 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