==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 15-MAY-01 1J77 . COMPND 2 MOLECULE: HEMO; . SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA MENINGITIDIS; . AUTHOR D.J.SCHULLER,W.ZHU,I.STOJILJKOVIC,A.WILKS,T.L.POULOS . 199 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10555.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 143 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.0 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 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 . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 52.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.0 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 1 0 1 0 1 0 0 0 1 0 1 0 0 0 0 0 2 0 0 0 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 8 A A 0 0 88 0, 0.0 6,-0.1 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 142.9 28.9 7.6 7.0 2 9 A L + 0 0 93 4,-0.1 2,-0.3 5,-0.0 3,-0.1 0.460 360.0 46.9 -84.6 0.0 30.5 11.0 6.2 3 10 A T S > S- 0 0 39 1,-0.1 4,-1.7 0, 0.0 5,-0.2 -0.962 78.6-117.5-140.9 157.5 29.9 12.9 9.4 4 11 A F H > S+ 0 0 9 -2,-0.3 4,-2.6 1,-0.2 3,-0.4 0.922 115.9 49.6 -56.2 -51.0 30.2 12.3 13.2 5 12 A A H > S+ 0 0 10 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.836 112.0 49.8 -61.0 -32.6 26.5 12.7 13.9 6 13 A K H > S+ 0 0 124 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.770 109.5 50.0 -78.5 -28.3 25.8 10.3 11.0 7 14 A R H X S+ 0 0 71 -4,-1.7 4,-2.8 -3,-0.4 -2,-0.2 0.894 108.8 52.7 -75.6 -39.6 28.2 7.7 12.3 8 15 A L H X S+ 0 0 0 -4,-2.6 4,-0.9 1,-0.2 -2,-0.2 0.946 113.0 45.0 -56.2 -53.0 26.7 8.0 15.8 9 16 A K H >X S+ 0 0 129 -4,-1.9 4,-1.1 1,-0.2 3,-0.8 0.933 114.0 48.9 -56.6 -52.6 23.2 7.3 14.3 10 17 A A H >< S+ 0 0 63 -4,-2.2 3,-0.6 1,-0.2 4,-0.4 0.922 112.8 46.0 -53.1 -48.5 24.5 4.4 12.1 11 18 A D H 3< S+ 0 0 74 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.570 121.6 37.8 -75.6 -14.3 26.3 2.7 14.9 12 19 A T H S+ 0 0 84 -4,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.939 114.7 43.3 -62.0 -51.5 19.7 -1.1 16.2 15 22 A V H > S+ 0 0 36 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.892 111.2 55.6 -66.9 -37.8 20.0 -0.4 20.0 16 23 A H H X S+ 0 0 82 -4,-2.5 4,-2.4 1,-0.2 3,-0.4 0.950 107.7 48.5 -54.6 -50.0 17.8 2.6 19.7 17 24 A D H X S+ 0 0 51 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.885 106.4 57.2 -62.8 -31.3 15.1 0.5 18.1 18 25 A S H X S+ 0 0 23 -4,-2.0 4,-2.1 2,-0.2 175,-0.3 0.855 108.9 47.4 -64.5 -33.5 15.5 -2.1 20.9 19 26 A V H X S+ 0 0 15 -4,-1.7 4,-2.9 -3,-0.4 5,-0.3 0.946 110.6 49.9 -69.9 -46.8 14.8 0.8 23.4 20 27 A D H X S+ 0 0 52 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.957 114.3 46.2 -55.0 -51.0 11.7 2.0 21.4 21 28 A N H X S+ 0 0 17 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.879 113.5 47.8 -62.5 -43.6 10.4 -1.6 21.3 22 29 A L H X S+ 0 0 4 -4,-2.1 4,-1.3 -5,-0.2 -1,-0.2 0.897 110.2 51.4 -66.4 -42.8 11.0 -2.2 25.0 23 30 A V H >< S+ 0 0 11 -4,-2.9 3,-0.7 1,-0.2 4,-0.3 0.962 114.1 44.6 -57.1 -50.4 9.5 1.1 26.2 24 31 A M H >< S+ 0 0 55 -4,-2.4 3,-1.8 -5,-0.3 -2,-0.2 0.916 106.5 59.9 -65.3 -32.6 6.3 0.3 24.2 25 32 A S H 3< S+ 0 0 46 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.786 99.8 56.3 -65.5 -28.5 6.2 -3.3 25.3 26 33 A V T << S- 0 0 20 -4,-1.3 -1,-0.3 -3,-0.7 -2,-0.2 0.452 108.4-125.9 -89.0 5.8 5.9 -2.3 29.0 27 34 A Q X - 0 0 108 -3,-1.8 3,-1.2 -4,-0.3 4,-0.3 0.966 32.0-175.9 59.0 64.7 2.8 -0.2 28.2 28 35 A P T 3 S+ 0 0 1 0, 0.0 10,-0.2 0, 0.0 3,-0.2 0.721 83.1 44.4 -65.8 -19.3 3.7 3.2 29.6 29 36 A F T 3 S+ 0 0 29 -5,-0.1 -2,-0.1 1,-0.1 3,-0.1 0.334 81.3 98.9-108.2 9.3 0.3 4.7 28.8 30 37 A V S < S- 0 0 91 -3,-1.2 2,-0.3 1,-0.2 -1,-0.1 0.701 99.3 -13.7 -71.1 -12.8 -1.9 1.8 30.1 31 38 A S > - 0 0 38 -4,-0.3 4,-2.2 -3,-0.2 5,-0.2 -0.975 69.7 -98.4-175.9 161.1 -2.6 3.6 33.3 32 39 A K H > S+ 0 0 125 -2,-0.3 4,-2.3 2,-0.2 5,-0.2 0.884 122.1 57.3 -57.2 -41.0 -1.5 6.4 35.5 33 40 A E H > S+ 0 0 143 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.946 109.4 42.6 -59.4 -48.8 0.4 3.8 37.5 34 41 A N H > S+ 0 0 33 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.853 110.7 56.3 -67.2 -33.4 2.5 2.7 34.5 35 42 A Y H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.876 105.2 53.1 -65.8 -35.0 2.9 6.4 33.3 36 43 A I H X S+ 0 0 16 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.909 105.8 53.2 -67.0 -37.6 4.5 7.1 36.7 37 44 A K H X S+ 0 0 62 -4,-1.6 4,-2.2 1,-0.2 -1,-0.2 0.911 109.9 49.0 -59.8 -40.0 6.9 4.2 36.2 38 45 A F H X S+ 0 0 1 -4,-1.9 4,-2.6 -10,-0.2 -2,-0.2 0.905 109.7 50.2 -64.9 -47.1 7.8 5.8 32.9 39 46 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.870 108.9 53.1 -60.9 -38.2 8.3 9.1 34.5 40 47 A K H X S+ 0 0 51 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.949 110.5 47.1 -60.7 -47.1 10.6 7.5 37.2 41 48 A L H X S+ 0 0 1 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.937 112.3 49.2 -58.4 -48.9 12.7 5.9 34.4 42 49 A Q H X S+ 0 0 14 -4,-2.6 4,-2.6 1,-0.2 5,-0.3 0.874 108.1 56.4 -59.8 -39.7 12.9 9.2 32.6 43 50 A S H X S+ 0 0 2 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.916 108.0 46.2 -58.6 -44.5 13.9 11.0 35.9 44 51 A V H X S+ 0 0 3 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.923 113.4 48.0 -67.1 -47.6 16.9 8.7 36.4 45 52 A F H X S+ 0 0 5 -4,-2.2 4,-0.7 1,-0.2 -1,-0.2 0.936 114.1 45.6 -59.4 -48.4 18.1 9.0 32.9 46 53 A H H >X S+ 0 0 3 -4,-2.6 3,-0.7 1,-0.2 4,-0.6 0.868 111.1 53.1 -69.9 -31.2 17.9 12.8 32.8 47 54 A K H >< S+ 0 0 97 -4,-2.4 3,-1.3 -5,-0.3 4,-0.5 0.934 103.4 58.9 -61.7 -43.4 19.5 13.1 36.2 48 55 A A H 3< S+ 0 0 2 -4,-2.2 47,-0.4 1,-0.3 -1,-0.2 0.648 111.4 39.9 -59.6 -23.4 22.4 10.9 34.9 49 56 A V H XX S+ 0 0 1 -3,-0.7 4,-1.8 -4,-0.7 3,-1.0 0.423 86.7 99.0-106.5 2.3 23.1 13.4 32.1 50 57 A D H - 0 0 64 -3,-1.2 4,-1.9 1,-0.1 5,-0.2 -0.290 51.9-142.8 -57.6 127.6 29.7 20.9 31.8 56 63 A A H > S+ 0 0 78 2,-0.2 4,-0.8 1,-0.2 -1,-0.1 0.958 98.1 47.8 -60.9 -46.8 31.8 24.0 31.5 57 64 A E H >> S+ 0 0 165 1,-0.2 3,-1.0 2,-0.2 4,-1.0 0.940 113.6 46.7 -59.0 -47.4 33.9 22.8 28.6 58 65 A L H 3> S+ 0 0 19 1,-0.2 4,-2.0 2,-0.2 3,-0.2 0.818 106.5 58.4 -66.9 -28.8 30.9 21.7 26.6 59 66 A N H 3< S+ 0 0 32 -4,-1.9 5,-0.3 1,-0.2 -1,-0.2 0.654 103.6 53.8 -72.9 -14.5 29.0 24.9 27.3 60 67 A K H << S+ 0 0 191 -3,-1.0 -1,-0.2 -4,-0.8 -2,-0.2 0.695 115.3 38.9 -87.4 -25.1 31.9 26.9 25.7 61 68 A A H < S+ 0 0 46 -4,-1.0 -2,-0.2 1,-0.3 -3,-0.1 0.720 124.2 39.7 -93.5 -26.8 31.7 24.7 22.5 62 69 A I S >< S- 0 0 0 -4,-2.0 3,-1.6 -5,-0.2 -1,-0.3 -0.860 88.6-134.4-129.2 96.9 27.9 24.6 22.5 63 70 A P T 3 S+ 0 0 75 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.225 83.4 3.7 -57.7 132.6 26.2 27.8 23.4 64 71 A E T > S+ 0 0 117 -5,-0.3 3,-1.3 1,-0.0 4,-0.5 0.627 82.0 142.7 70.6 20.6 23.2 27.6 25.9 65 72 A L G X + 0 0 0 -3,-1.6 3,-2.0 1,-0.3 4,-0.4 0.891 61.5 64.1 -58.8 -44.5 23.7 23.9 26.4 66 73 A E G > S+ 0 0 87 1,-0.3 3,-0.8 2,-0.2 -1,-0.3 0.785 98.5 56.9 -51.3 -27.5 22.9 24.0 30.1 67 74 A Y G < S+ 0 0 150 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.628 89.9 71.3 -83.5 -12.8 19.3 25.1 29.2 68 75 A M G < S+ 0 0 26 -3,-2.0 -1,-0.2 -4,-0.5 -2,-0.2 0.608 72.9 116.8 -76.5 -11.2 18.5 22.2 27.0 69 76 A A < - 0 0 27 -3,-0.8 4,-0.2 -4,-0.4 3,-0.1 -0.250 47.8-164.9 -64.5 142.3 18.3 19.8 30.0 70 77 A R > + 0 0 35 1,-0.1 4,-2.5 2,-0.1 5,-0.3 0.323 61.1 99.7-110.0 4.6 15.0 18.2 30.8 71 78 A Y H > S+ 0 0 46 -25,-0.3 4,-2.1 1,-0.2 5,-0.2 0.929 84.1 50.7 -59.2 -43.0 15.4 16.9 34.3 72 79 A D H > S+ 0 0 134 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.943 111.0 50.2 -59.7 -42.5 13.6 19.8 35.8 73 80 A A H > S+ 0 0 19 1,-0.2 4,-2.2 -4,-0.2 61,-0.3 0.919 110.9 47.4 -64.1 -47.5 10.7 19.2 33.4 74 81 A V H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.873 111.2 52.4 -60.4 -37.7 10.4 15.5 34.2 75 82 A T H X S+ 0 0 31 -4,-2.1 4,-1.9 -5,-0.3 -1,-0.2 0.875 109.5 48.3 -68.7 -35.5 10.6 16.3 37.9 76 83 A Q H X S+ 0 0 70 -4,-2.1 4,-2.7 2,-0.2 55,-0.2 0.858 107.8 55.8 -69.6 -35.8 7.7 18.8 37.6 77 84 A D H X S+ 0 0 0 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.915 106.6 50.5 -61.3 -40.4 5.7 16.1 35.6 78 85 A L H <>S+ 0 0 0 -4,-1.9 5,-2.6 2,-0.2 3,-0.3 0.937 109.4 51.1 -59.2 -48.5 6.2 13.8 38.6 79 86 A K H ><5S+ 0 0 150 -4,-1.9 3,-2.1 1,-0.3 -2,-0.2 0.913 106.4 54.1 -53.6 -49.0 4.9 16.6 40.9 80 87 A D H 3<5S+ 0 0 44 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.859 107.1 52.1 -52.6 -41.0 1.9 17.1 38.6 81 88 A L T 3<5S- 0 0 9 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.341 125.5-102.4 -84.3 8.3 1.1 13.3 39.0 82 89 A G T < 5S+ 0 0 69 -3,-2.1 2,-0.3 1,-0.3 -3,-0.2 0.668 81.3 126.9 85.8 16.3 1.3 13.6 42.8 83 90 A E < - 0 0 64 -5,-2.6 -1,-0.3 -6,-0.1 -2,-0.1 -0.841 54.5-130.1-109.7 148.8 4.8 12.1 43.2 84 91 A E - 0 0 161 -2,-0.3 -3,-0.0 1,-0.2 -1,-0.0 -0.371 54.0 -65.2 -83.8 164.8 7.9 13.4 44.9 85 92 A P - 0 0 93 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 -0.181 57.4-127.6 -50.8 136.4 11.3 13.5 43.1 86 93 A Y - 0 0 59 -47,-0.1 2,-0.5 -3,-0.1 -8,-0.0 -0.719 20.0-162.0 -93.2 139.2 12.4 10.1 42.3 87 94 A K - 0 0 158 -2,-0.4 -43,-0.1 -43,-0.0 -47,-0.0 -0.986 23.4-117.3-121.2 125.7 15.9 8.9 43.3 88 95 A F - 0 0 15 -2,-0.5 4,-0.1 1,-0.1 -47,-0.0 -0.241 14.4-138.5 -56.2 144.7 17.6 5.8 41.7 89 96 A D S S+ 0 0 135 2,-0.1 2,-0.2 0, 0.0 -1,-0.1 0.724 84.3 52.9 -76.0 -29.5 18.3 3.0 44.1 90 97 A K S S- 0 0 122 1,-0.1 2,-0.1 0, 0.0 -2,-0.0 -0.598 103.9 -76.6-106.9 168.9 21.7 2.3 42.6 91 98 A E - 0 0 181 -2,-0.2 -1,-0.1 1,-0.1 -2,-0.1 -0.417 50.8-128.2 -63.8 137.6 24.7 4.5 41.9 92 99 A L - 0 0 36 -2,-0.1 -1,-0.1 -4,-0.1 -47,-0.0 -0.657 19.8-106.5 -92.7 143.3 24.2 6.7 38.9 93 100 A P - 0 0 37 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.321 28.3-172.0 -57.5 146.0 26.7 6.9 36.0 94 101 A Y - 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