==== 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 METAL BINDING PROTEIN 20-SEP-04 1XHJ . COMPND 2 MOLECULE: NITROGEN FIXATION PROTEIN NIFU; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS EPIDERMIDIS; . AUTHOR M.C.BARAN,Y.P.HUANG,T.ACTON,R.XIAO,G.T.MONTELIONE,NORTHEAST . 88 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7074.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 54 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 8.0 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 . 0 0.0 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 . 6 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 34.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 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 1 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 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 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 1 A M 0 0 219 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 80.8 3.2 -25.1 -9.3 2 2 A P - 0 0 124 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.974 360.0 -68.1 -75.0 -81.1 5.1 -24.9 -6.0 3 3 A T - 0 0 92 2,-0.1 2,-0.6 3,-0.0 0, 0.0 -0.955 32.7-101.9-173.0 158.7 2.5 -24.5 -3.2 4 4 A E + 0 0 151 -2,-0.3 3,-0.5 -3,-0.1 0, 0.0 -0.065 66.7 154.9 -81.4 37.6 -0.0 -22.1 -1.7 5 5 A N - 0 0 106 -2,-0.6 2,-0.3 1,-0.2 -2,-0.1 0.055 69.3 -35.0 -53.7 175.4 2.6 -21.3 0.9 6 6 A P S S- 0 0 87 0, 0.0 -1,-0.2 0, 0.0 5,-0.1 -0.082 84.9-157.9 -39.8 91.0 2.3 -17.9 2.6 7 7 A T > - 0 0 79 -3,-0.5 4,-1.8 -2,-0.3 3,-0.4 0.081 35.3 -77.3 -66.8-175.3 1.0 -16.2 -0.6 8 8 A M H > S+ 0 0 110 1,-0.2 4,-3.1 2,-0.2 5,-0.4 0.936 129.5 61.4 -50.2 -53.7 1.2 -12.4 -1.3 9 9 A F H > S+ 0 0 113 1,-0.3 4,-2.9 2,-0.2 5,-0.4 0.879 105.0 48.4 -39.9 -51.9 -1.7 -11.7 1.0 10 10 A D H > S+ 0 0 78 -3,-0.4 4,-2.6 3,-0.2 -1,-0.3 0.942 116.7 42.3 -56.5 -51.2 0.3 -13.1 3.9 11 11 A Q H X S+ 0 0 118 -4,-1.8 4,-3.7 2,-0.2 5,-0.4 0.975 119.3 41.3 -61.3 -60.0 3.3 -11.1 3.0 12 12 A V H X S+ 0 0 36 -4,-3.1 4,-3.8 1,-0.2 5,-0.3 0.963 118.3 47.0 -54.5 -54.2 1.6 -7.8 2.2 13 13 A A H X S+ 0 0 39 -4,-2.9 4,-2.2 -5,-0.4 -1,-0.2 0.909 116.2 47.9 -52.3 -43.9 -0.8 -8.2 5.1 14 14 A E H X S+ 0 0 111 -4,-2.6 4,-1.6 -5,-0.4 -2,-0.2 0.980 117.8 37.0 -61.6 -61.8 2.3 -9.0 7.2 15 15 A V H X S+ 0 0 76 -4,-3.7 4,-2.9 2,-0.2 5,-0.3 0.891 115.9 56.9 -60.5 -40.2 4.5 -6.1 6.1 16 16 A I H X S+ 0 0 35 -4,-3.8 4,-3.0 -5,-0.4 -2,-0.2 0.979 108.2 43.2 -54.7 -64.4 1.6 -3.8 6.0 17 17 A E H < S+ 0 0 113 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.809 114.6 55.1 -52.6 -30.6 0.4 -4.2 9.6 18 18 A R H < S+ 0 0 170 -4,-1.6 4,-0.3 -5,-0.2 -1,-0.2 0.952 115.6 34.2 -68.1 -51.4 4.1 -4.0 10.5 19 19 A L H >X S+ 0 0 78 -4,-2.9 4,-2.6 1,-0.2 3,-1.5 0.715 96.0 92.1 -76.2 -22.5 4.7 -0.7 8.8 20 20 A R H 3X S+ 0 0 102 -4,-3.0 4,-3.3 -5,-0.3 5,-0.3 0.882 82.1 53.7 -36.8 -60.6 1.2 0.5 9.7 21 21 A P H 3> S+ 0 0 76 0, 0.0 4,-1.2 0, 0.0 -1,-0.3 0.839 113.8 43.7 -45.9 -39.3 2.3 2.1 13.0 22 22 A F H <> S+ 0 0 137 -3,-1.5 4,-1.7 -4,-0.3 5,-0.3 0.907 113.2 50.2 -75.1 -43.7 4.9 4.1 11.0 23 23 A L H X S+ 0 0 50 -4,-2.6 4,-1.4 1,-0.2 6,-0.2 0.937 107.7 53.7 -59.5 -48.7 2.6 5.0 8.2 24 24 A L H < S+ 0 0 93 -4,-3.3 -1,-0.2 1,-0.2 -2,-0.2 0.891 105.9 54.7 -53.1 -43.7 -0.1 6.3 10.7 25 25 A R H < S+ 0 0 195 -4,-1.2 -1,-0.2 -5,-0.3 -2,-0.2 0.913 131.7 7.6 -58.0 -48.0 2.5 8.6 12.2 26 26 A D H < S+ 0 0 127 -4,-1.7 -2,-0.2 -3,-0.2 -3,-0.2 0.863 144.9 8.3-101.8 -57.5 3.5 10.3 8.9 27 27 A G S < S- 0 0 6 -4,-1.4 2,-0.2 -5,-0.3 -3,-0.2 0.916 95.6-112.5 -90.7 -76.4 1.1 9.1 6.2 28 28 A G - 0 0 1 -8,-0.1 2,-0.4 -5,-0.1 18,-0.3 -0.856 45.0 -42.0 174.5-136.8 -1.8 7.1 7.5 29 29 A D E -A 45 0A 18 16,-2.3 16,-1.6 -2,-0.2 2,-0.2 -0.991 43.3-149.1-130.8 131.2 -3.1 3.5 7.4 30 30 A C E -A 44 0A 18 -2,-0.4 2,-0.3 14,-0.2 14,-0.2 -0.614 9.3-168.8 -95.3 156.2 -3.2 1.2 4.3 31 31 A T E -A 43 0A 59 12,-0.6 12,-1.6 -2,-0.2 2,-0.3 -0.888 19.0-134.2-149.9 114.1 -5.8 -1.5 3.7 32 32 A L E +A 42 0A 43 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.505 23.9 175.6 -69.6 126.8 -5.7 -4.1 1.0 33 33 A V E - 0 0 89 8,-2.8 2,-0.3 1,-0.3 9,-0.2 0.792 66.7 -1.0-100.0 -39.1 -9.0 -4.5 -0.8 34 34 A D E -A 41 0A 70 7,-2.3 7,-2.0 2,-0.0 2,-0.6 -0.945 57.6-145.5-157.8 133.8 -8.1 -7.0 -3.5 35 35 A V + 0 0 51 -2,-0.3 2,-0.2 5,-0.2 5,-0.1 -0.888 30.9 166.3-104.1 118.0 -5.0 -8.9 -4.6 36 36 A E - 0 0 75 -2,-0.6 4,-0.2 2,-0.0 5,-0.0 -0.625 54.3 -94.3-120.3-179.2 -4.7 -9.5 -8.3 37 37 A D S S- 0 0 173 -2,-0.2 3,-0.0 2,-0.1 -2,-0.0 0.643 112.3 -32.1 -70.1 -13.9 -2.0 -10.6 -10.8 38 38 A G S S+ 0 0 8 35,-0.1 2,-1.8 36,-0.1 37,-0.9 0.220 125.3 85.7-173.4 -32.7 -1.3 -6.9 -11.3 39 39 A I E + b 0 75A 76 35,-0.1 37,-0.2 34,-0.1 -2,-0.1 -0.393 63.0 168.3 -84.7 60.0 -4.6 -5.0 -10.9 40 40 A V E - b 0 76A 33 -2,-1.8 37,-2.0 35,-0.9 2,-0.3 -0.220 19.0-158.0 -69.5 163.8 -4.2 -4.7 -7.1 41 41 A K E +Ab 34 77A 70 -7,-2.0 -8,-2.8 35,-0.2 -7,-2.3 -0.923 17.8 160.4-151.2 121.1 -6.5 -2.4 -5.1 42 42 A L E -Ab 32 78A 13 35,-1.4 37,-1.8 -2,-0.3 2,-0.4 -0.709 27.9-130.9-129.7-179.7 -5.9 -0.9 -1.7 43 43 A Q E -Ab 31 79A 67 -12,-1.6 -12,-0.6 -2,-0.2 2,-0.3 -0.934 12.5-157.5-144.1 117.9 -7.2 2.0 0.4 44 44 A L E +Ab 30 80A 6 35,-0.9 37,-2.7 -2,-0.4 2,-0.3 -0.658 17.4 167.7 -92.1 148.0 -5.1 4.6 2.3 45 45 A H E +A 29 0A 55 -16,-1.6 -16,-2.3 -2,-0.3 38,-0.1 -0.825 19.9 166.4-164.3 120.1 -6.5 6.5 5.2 46 46 A G S S- 0 0 18 36,-0.8 37,-0.2 -18,-0.3 2,-0.1 0.668 77.0 -55.7-105.1 -25.5 -4.8 8.8 7.8 47 47 A A S S- 0 0 53 35,-1.0 2,-0.1 34,-0.2 36,-0.1 -0.414 79.6 -60.3-173.7-103.3 -7.9 10.4 9.3 48 48 A C + 0 0 81 -2,-0.1 35,-0.2 36,-0.1 34,-0.2 -0.503 61.2 140.8-175.8 98.8 -10.6 12.3 7.4 49 49 A G - 0 0 7 32,-0.2 -2,-0.0 -2,-0.1 0, 0.0 -0.187 42.8-131.3-119.1-148.4 -10.1 15.5 5.3 50 50 A T S S+ 0 0 123 -2,-0.1 32,-0.1 32,-0.0 -1,-0.1 0.488 92.5 20.8-140.2 -44.4 -11.5 16.9 2.1 51 51 A C S S- 0 0 109 31,-0.0 2,-0.5 0, 0.0 0, 0.0 -0.677 71.2-169.1-136.0 79.6 -8.5 18.1 -0.0 52 52 A P > + 0 0 15 0, 0.0 4,-0.5 0, 0.0 32,-0.1 -0.589 11.9 177.4 -74.7 118.3 -5.3 16.4 1.1 53 53 A S H > S+ 0 0 85 -2,-0.5 4,-0.8 2,-0.1 31,-0.1 0.703 83.4 46.5 -91.0 -24.2 -2.2 18.1 -0.5 54 54 A S H > S+ 0 0 45 29,-0.3 4,-2.7 2,-0.2 3,-0.2 0.874 104.8 57.9 -84.4 -42.0 0.3 15.8 1.4 55 55 A T H > S+ 0 0 4 28,-0.4 4,-3.7 1,-0.2 5,-0.2 0.860 101.7 58.9 -56.8 -35.6 -1.5 12.5 0.7 56 56 A I H X S+ 0 0 107 -4,-0.5 4,-1.8 2,-0.2 -1,-0.2 0.935 109.2 42.5 -59.2 -47.5 -1.2 13.2 -3.0 57 57 A T H X S+ 0 0 103 -4,-0.8 4,-1.4 -3,-0.2 -2,-0.2 0.952 117.8 45.4 -64.0 -50.4 2.6 13.4 -2.7 58 58 A L H X S+ 0 0 71 -4,-2.7 4,-2.7 2,-0.2 5,-0.3 0.919 107.0 60.8 -58.7 -45.7 2.8 10.4 -0.4 59 59 A K H X S+ 0 0 67 -4,-3.7 4,-2.3 1,-0.3 -1,-0.2 0.935 108.4 41.5 -46.1 -58.7 0.4 8.5 -2.7 60 60 A A H X S+ 0 0 51 -4,-1.8 4,-2.1 1,-0.2 -1,-0.3 0.789 112.4 60.3 -61.4 -27.1 2.8 8.7 -5.6 61 61 A G H X S+ 0 0 41 -4,-1.4 4,-2.2 -3,-0.2 -2,-0.2 0.972 109.3 37.3 -65.3 -56.6 5.6 8.0 -3.2 62 62 A I H X S+ 0 0 46 -4,-2.7 4,-3.3 2,-0.2 5,-0.2 0.964 115.3 54.9 -60.7 -53.6 4.4 4.6 -2.0 63 63 A E H X S+ 0 0 23 -4,-2.3 4,-2.8 -5,-0.3 5,-0.3 0.919 110.2 46.2 -43.9 -56.2 3.1 3.6 -5.5 64 64 A R H X S+ 0 0 182 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.923 112.8 50.2 -54.8 -47.8 6.5 4.3 -7.0 65 65 A A H X S+ 0 0 37 -4,-2.2 4,-3.4 2,-0.2 -1,-0.2 0.921 111.1 49.5 -57.6 -46.1 8.2 2.4 -4.1 66 66 A L H X S+ 0 0 71 -4,-3.3 4,-1.1 2,-0.2 -2,-0.2 0.965 112.6 45.6 -57.7 -56.1 5.9 -0.6 -4.6 67 67 A H H < S+ 0 0 70 -4,-2.8 3,-0.2 1,-0.2 -1,-0.2 0.895 116.7 46.6 -54.6 -43.3 6.4 -0.7 -8.4 68 68 A E H < S+ 0 0 149 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.922 118.1 40.3 -66.0 -45.8 10.2 -0.4 -7.8 69 69 A E H < S+ 0 0 157 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.479 130.3 33.0 -81.8 -2.1 10.3 -3.0 -5.1 70 70 A V S >< S- 0 0 73 -4,-1.1 3,-0.8 -3,-0.2 2,-0.3 -0.465 78.4-174.7-152.5 70.1 7.8 -5.1 -7.1 71 71 A P T 3 + 0 0 111 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.559 61.7 63.7 -74.0 125.4 8.4 -4.7 -10.9 72 72 A G T 3 + 0 0 70 -2,-0.3 -5,-0.1 1,-0.2 0, 0.0 0.167 67.6 127.8 145.7 -13.4 5.8 -6.5 -13.0 73 73 A V < - 0 0 54 -3,-0.8 -1,-0.2 -6,-0.2 -35,-0.1 -0.120 37.4-168.5 -65.2 165.8 2.6 -4.6 -12.1 74 74 A I - 0 0 134 -36,-0.5 2,-0.3 1,-0.5 -35,-0.1 0.590 66.2 -8.2-126.2 -34.6 0.3 -3.1 -14.7 75 75 A E E -b 39 0A 119 -37,-0.9 -35,-0.9 2,-0.0 -1,-0.5 -0.980 52.4-162.9-163.6 156.4 -2.1 -1.0 -12.6 76 76 A V E -b 40 0A 34 -2,-0.3 2,-0.9 -37,-0.2 -35,-0.2 -0.936 11.0-150.9-152.4 124.9 -3.1 -0.2 -9.0 77 77 A E E +b 41 0A 41 -37,-2.0 -35,-1.4 -2,-0.3 2,-0.9 -0.807 18.6 177.6 -99.6 99.0 -6.2 1.5 -7.6 78 78 A Q E -b 42 0A 7 -2,-0.9 2,-0.6 -37,-0.2 -35,-0.2 -0.816 8.5-169.0-103.9 94.9 -5.2 3.2 -4.4 79 79 A V E -b 43 0A 74 -37,-1.8 -35,-0.9 -2,-0.9 2,-0.4 -0.740 8.2-151.9 -87.6 121.5 -8.3 5.0 -3.1 80 80 A F E -b 44 0A 81 -2,-0.6 2,-0.3 -37,-0.2 -35,-0.2 -0.742 11.5-145.2 -94.8 139.9 -7.6 7.4 -0.2 81 81 A L - 0 0 75 -37,-2.7 -32,-0.2 -2,-0.4 -34,-0.2 -0.225 57.8 -89.8 -96.0 44.7 -10.3 8.2 2.4 82 82 A E - 0 0 66 -2,-0.3 -35,-1.0 -34,-0.2 -36,-0.8 0.373 43.5-169.7 64.1 154.8 -9.2 11.8 2.8 83 83 A H - 0 0 31 -35,-0.2 -28,-0.4 -37,-0.2 -29,-0.3 -0.254 8.2-164.5-178.8 77.0 -6.5 13.0 5.2 84 84 A H - 0 0 102 -32,-0.1 2,-0.3 -30,-0.1 -36,-0.1 0.080 15.9-127.8 -59.5 179.2 -6.2 16.8 5.7 85 85 A H - 0 0 114 1,-0.1 3,-0.1 3,-0.1 -1,-0.1 -0.938 16.0-115.6-134.3 156.7 -3.2 18.4 7.3 86 86 A H S S- 0 0 175 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.955 88.1 -36.4 -52.9 -57.0 -2.6 20.9 10.2 87 87 A H 0 0 149 -3,-0.1 -1,-0.2 0, 0.0 0, 0.0 -0.982 360.0 360.0-164.7 162.6 -1.0 23.5 7.8 88 88 A H 0 0 203 -2,-0.3 -35,-0.1 -3,-0.1 -3,-0.1 -0.457 360.0 360.0 60.2 360.0 1.2 23.9 4.8