==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER IRON PROTEIN 11-MAY-98 2NIP . COMPND 2 MOLECULE: NITROGENASE IRON PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: AZOTOBACTER VINELANDII; . AUTHOR H.KOMIYA,M.M.GEORGIADIS,P.CHAKRABARTI,D.WOO,J.J.KORNUC, . 575 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22783.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 412 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 77 13.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 1.7 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 . 2 0.3 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 . 50 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 170 29.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.4 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 7 1 0 2 0 0 2 1 4 0 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 5 3 2 2 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 . 2 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 0 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 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 A 0 0 144 0, 0.0 2,-0.1 0, 0.0 119,-0.0 0.000 360.0 360.0 360.0-166.3 8.9 18.8 -2.2 2 2 A M - 0 0 45 113,-0.1 2,-0.5 119,-0.1 119,-0.2 -0.416 360.0-151.7 -74.6 140.8 7.2 18.3 1.2 3 3 A R E -a 121 0A 56 117,-2.1 119,-1.7 -2,-0.1 2,-0.6 -0.956 7.7-147.9-112.4 127.6 3.5 18.0 1.6 4 4 A Q E +a 122 0A 44 -2,-0.5 142,-1.9 117,-0.2 141,-1.7 -0.890 29.2 167.2 -98.1 117.7 2.0 19.2 4.8 5 5 A C E -ab 123 146A 0 117,-3.0 119,-1.6 -2,-0.6 2,-0.3 -0.794 20.4-158.7-125.0 171.5 -1.0 17.2 5.8 6 6 A A E -ab 124 147A 0 140,-1.9 142,-2.3 117,-0.3 2,-0.6 -0.985 13.0-142.6-152.6 141.6 -3.2 16.7 8.8 7 7 A I E -ab 125 148A 1 117,-2.7 119,-1.8 -2,-0.3 2,-0.3 -0.976 28.1-173.4-108.4 117.5 -5.5 13.9 9.9 8 8 A Y E +ab 126 149A 0 140,-2.2 142,-3.0 -2,-0.6 2,-0.2 -0.784 19.6 120.2-110.0 158.5 -8.5 15.4 11.7 9 9 A G E -a 127 0A 0 117,-0.5 119,-2.4 -2,-0.3 120,-0.3 -0.860 57.4 -69.0 161.7 161.7 -11.4 13.6 13.5 10 10 A K - 0 0 43 140,-0.5 3,-0.5 118,-0.2 5,-0.3 -0.178 57.6 -97.1 -71.4 165.2 -13.2 13.1 16.7 11 11 A G S S+ 0 0 13 1,-0.2 -1,-0.1 2,-0.1 405,-0.0 -0.325 96.7 33.1 -75.3 165.2 -11.6 11.5 19.7 12 12 A G S S+ 0 0 65 1,-0.1 -1,-0.2 -2,-0.1 -2,-0.0 0.610 84.0 98.0 67.6 22.0 -12.1 7.8 20.5 13 13 A I S S- 0 0 15 -3,-0.5 -1,-0.1 137,-0.0 -2,-0.1 0.138 102.9 -91.7-122.2 15.9 -12.5 6.2 17.0 14 14 A G S >> S+ 0 0 35 3,-0.1 4,-2.5 136,-0.1 3,-0.5 0.590 76.4 143.4 84.6 17.7 -8.9 4.9 16.5 15 15 A K H 3> + 0 0 15 -5,-0.3 4,-2.7 1,-0.2 5,-0.2 0.912 68.9 48.0 -58.0 -51.5 -7.6 8.0 14.7 16 16 A S H 3> S+ 0 0 15 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.802 112.1 51.6 -65.1 -24.0 -4.1 8.1 16.1 17 17 A T H <> S+ 0 0 19 -3,-0.5 4,-2.0 2,-0.2 -1,-0.2 0.921 110.4 47.3 -76.4 -45.1 -3.7 4.4 15.4 18 18 A T H X S+ 0 0 5 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.903 111.9 51.8 -61.6 -39.3 -4.8 4.9 11.9 19 19 A T H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.961 112.2 44.2 -61.1 -54.1 -2.4 7.9 11.5 20 20 A Q H X S+ 0 0 2 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.813 113.9 50.6 -62.6 -32.6 0.7 6.0 12.8 21 21 A N H X S+ 0 0 2 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.879 112.5 46.4 -72.0 -36.6 -0.1 2.9 10.7 22 22 A L H X S+ 0 0 0 -4,-2.2 4,-1.7 -5,-0.2 -2,-0.2 0.876 113.5 49.8 -68.3 -41.1 -0.5 5.1 7.6 23 23 A V H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.834 108.8 51.6 -69.3 -34.9 2.7 6.9 8.4 24 24 A A H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.853 109.1 50.6 -68.7 -39.5 4.6 3.6 8.9 25 25 A A H X S+ 0 0 0 -4,-1.5 4,-2.0 2,-0.2 -2,-0.2 0.865 110.2 50.5 -64.8 -38.5 3.4 2.3 5.5 26 26 A L H <>S+ 0 0 0 -4,-1.7 5,-2.4 2,-0.2 -2,-0.2 0.953 113.4 44.9 -62.5 -50.8 4.6 5.6 4.0 27 27 A A H ><5S+ 0 0 11 -4,-2.5 3,-1.3 1,-0.2 -2,-0.2 0.858 112.1 50.8 -62.6 -34.9 8.0 5.1 5.7 28 28 A E H 3<5S+ 0 0 74 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.882 105.7 59.3 -66.5 -35.9 8.1 1.5 4.7 29 29 A M T 3<5S- 0 0 58 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.426 130.6 -96.0 -68.5 -8.4 7.3 2.8 1.2 30 30 A G T < 5S+ 0 0 47 -3,-1.3 -3,-0.2 1,-0.3 2,-0.2 0.334 79.5 138.2 106.9 -5.4 10.5 4.9 1.3 31 31 A K < - 0 0 61 -5,-2.4 2,-0.8 -6,-0.2 -1,-0.3 -0.455 51.4-134.4 -81.5 147.3 9.1 8.2 2.5 32 32 A K + 0 0 106 -2,-0.2 88,-3.8 51,-0.1 89,-1.8 -0.863 38.2 177.2 -99.0 106.3 10.6 10.5 5.0 33 33 A V E -c 121 0A 1 -2,-0.8 51,-2.6 87,-0.2 2,-0.4 -0.840 24.6-161.7-119.3 151.5 7.8 11.6 7.4 34 34 A M E -cd 122 84A 0 87,-1.6 89,-2.1 -2,-0.3 2,-0.5 -0.991 10.1-156.1-126.3 133.3 7.3 13.6 10.5 35 35 A I E -cd 123 85A 0 49,-2.5 51,-2.1 -2,-0.4 2,-0.6 -0.940 3.5-166.9-108.3 134.7 4.3 13.3 12.8 36 36 A V E -cd 124 86A 0 87,-3.0 89,-2.2 -2,-0.5 2,-0.2 -0.952 15.2-149.7-120.7 102.4 3.3 16.3 15.0 37 37 A G E +cd 125 87A 0 49,-3.1 51,-2.6 -2,-0.6 52,-0.2 -0.589 18.7 178.5 -72.7 144.0 0.8 15.1 17.5 38 38 A C + 0 0 3 87,-2.4 89,-0.3 -2,-0.2 64,-0.2 0.187 40.8 113.9-128.6 9.5 -1.6 17.8 18.6 39 39 A D > - 0 0 16 86,-0.2 3,-1.7 1,-0.2 50,-0.4 -0.733 66.7-136.2 -83.4 127.2 -3.9 16.0 21.0 40 40 A P T 3 S+ 0 0 39 0, 0.0 50,-0.3 0, 0.0 -1,-0.2 0.919 107.0 59.8 -48.1 -41.0 -3.4 17.4 24.5 41 41 A K T 3 S- 0 0 57 48,-0.1 49,-0.1 -3,-0.1 -2,-0.0 0.718 102.3-140.5 -57.7 -27.7 -3.4 13.7 25.7 42 42 A A < + 0 0 8 -3,-1.7 12,-0.3 1,-0.1 4,-0.1 0.992 54.0 134.0 61.6 74.6 -0.3 13.0 23.5 43 43 A D + 0 0 37 10,-0.1 4,-0.1 2,-0.1 -1,-0.1 -0.016 37.6 99.1-139.2 30.9 -0.9 9.6 22.0 44 44 A S S S+ 0 0 0 -5,-0.1 -1,-0.1 1,-0.1 42,-0.0 0.526 88.8 33.4 -97.0 -6.6 -0.0 10.1 18.3 45 45 A T S >> S+ 0 0 0 2,-0.1 4,-2.0 40,-0.1 3,-1.8 0.571 81.4 97.7-125.9 -13.3 3.5 8.8 18.3 46 46 A R H 3>>S+ 0 0 68 1,-0.3 5,-1.4 2,-0.2 4,-1.0 0.756 85.1 53.8 -52.0 -31.8 3.9 5.9 20.8 47 47 A L H 345S+ 0 0 17 2,-0.2 179,-0.5 3,-0.2 -1,-0.3 0.745 110.3 47.3 -77.0 -22.2 3.5 3.1 18.2 48 48 A I H <45S+ 0 0 1 -3,-1.8 32,-1.9 177,-0.2 -2,-0.2 0.852 123.1 34.0 -82.4 -36.0 6.3 4.6 16.1 49 49 A L H <5S- 0 0 37 -4,-2.0 -2,-0.2 30,-0.2 -3,-0.2 0.409 97.4-129.7 -97.8 -3.0 8.5 5.0 19.1 50 50 A H T <5 + 0 0 53 -4,-1.0 2,-0.3 174,-0.5 -3,-0.2 0.920 61.0 155.6 52.4 43.6 7.5 1.9 21.1 51 51 A S < - 0 0 25 -5,-1.4 -1,-0.2 1,-0.2 3,-0.2 -0.702 60.6-137.6-111.0 160.9 7.2 4.4 23.9 52 52 A K S S- 0 0 156 1,-0.3 2,-0.3 -2,-0.3 -1,-0.2 0.987 90.5 -30.7 -63.2 -70.8 5.4 4.8 27.2 53 53 A A - 0 0 53 -8,-0.1 -1,-0.3 -7,-0.0 2,-0.2 -0.978 64.7-125.5-153.8 125.9 4.6 8.5 26.6 54 54 A Q - 0 0 13 -2,-0.3 2,-0.4 -12,-0.3 -8,-0.1 -0.517 33.7-108.4 -76.1 139.6 6.6 11.0 24.6 55 55 A N - 0 0 104 -2,-0.2 32,-0.4 19,-0.1 2,-0.2 -0.627 38.6-133.7 -70.1 130.8 7.6 14.2 26.5 56 56 A T > - 0 0 9 -2,-0.4 4,-2.3 30,-0.1 5,-0.2 -0.543 14.5-119.2 -88.3 149.4 5.5 17.1 25.0 57 57 A I H > S+ 0 0 0 30,-2.4 4,-3.4 1,-0.2 5,-0.2 0.899 116.8 53.7 -53.6 -38.0 6.9 20.5 24.1 58 58 A M H > S+ 0 0 20 30,-1.4 4,-1.7 29,-0.3 -1,-0.2 0.914 105.4 49.8 -63.4 -48.7 4.5 21.9 26.7 59 59 A E H 4 S+ 0 0 101 -3,-0.2 4,-0.3 1,-0.2 3,-0.2 0.953 117.9 42.3 -56.0 -48.2 5.7 19.7 29.6 60 60 A M H >X S+ 0 0 29 -4,-2.3 3,-3.3 1,-0.2 4,-1.2 0.944 107.5 57.7 -64.6 -48.1 9.2 20.7 28.7 61 61 A A H 3< S+ 0 0 14 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.815 104.5 55.0 -51.9 -32.8 8.5 24.4 28.1 62 62 A A T 3< S+ 0 0 73 -4,-1.7 3,-0.3 -3,-0.2 -1,-0.3 0.573 109.1 51.8 -77.1 -12.2 7.2 24.4 31.7 63 63 A E T <4 S+ 0 0 150 -3,-3.3 2,-2.7 -4,-0.3 -2,-0.2 0.933 107.9 38.7 -88.7 -73.0 10.5 23.1 32.9 64 64 A A S < S- 0 0 48 -4,-1.2 2,-3.1 1,-0.1 5,-0.4 -0.365 119.1-100.2 -77.7 61.7 13.4 25.1 31.6 65 65 A G S S+ 0 0 59 -2,-2.7 2,-0.3 -3,-0.3 -1,-0.1 -0.242 91.5 5.2 59.8 -66.9 11.3 28.2 32.2 66 66 A T S >> S- 0 0 75 -2,-3.1 3,-1.1 -4,-0.0 4,-0.6 -0.887 81.6 -92.7-140.8 175.3 10.2 28.7 28.6 67 67 A V T 34 S+ 0 0 34 -2,-0.3 -6,-0.1 1,-0.2 -2,-0.1 0.365 107.3 79.1 -74.8 6.1 10.4 27.2 25.0 68 68 A E T 34 S+ 0 0 133 -4,-0.2 -1,-0.2 1,-0.1 -3,-0.1 0.819 93.9 46.3 -82.0 -37.5 13.5 29.2 24.1 69 69 A D T <4 S+ 0 0 109 -3,-1.1 -2,-0.2 -5,-0.4 -1,-0.1 0.838 86.3 115.9 -72.2 -34.7 15.8 26.8 26.1 70 70 A L < - 0 0 14 -4,-0.6 2,-0.3 -6,-0.2 -13,-0.0 0.042 59.8-139.1 -42.0 131.4 14.3 23.6 24.6 71 71 A E >> - 0 0 109 1,-0.1 3,-0.7 2,-0.0 4,-0.6 -0.745 8.9-132.9 -94.9 149.5 16.6 21.6 22.5 72 72 A L H >> S+ 0 0 45 -2,-0.3 4,-3.2 1,-0.2 3,-0.7 0.845 106.0 56.5 -71.3 -35.7 15.3 20.0 19.2 73 73 A E H 34 S+ 0 0 138 1,-0.3 -1,-0.2 2,-0.2 -3,-0.0 0.600 107.7 51.2 -72.8 -7.8 16.8 16.6 20.0 74 74 A D H <4 S+ 0 0 73 -3,-0.7 -1,-0.3 3,-0.1 -2,-0.2 0.612 117.4 37.3 -98.8 -18.7 14.8 16.6 23.2 75 75 A V H << S+ 0 0 0 -3,-0.7 2,-0.6 -4,-0.6 12,-0.4 0.819 113.6 54.6 -98.9 -42.0 11.6 17.4 21.5 76 76 A L < + 0 0 24 -4,-3.2 2,-0.3 10,-0.1 -1,-0.2 -0.872 62.5 177.6-105.6 117.0 11.9 15.4 18.3 77 77 A K E -E 85 0A 88 8,-2.1 8,-2.9 -2,-0.6 2,-0.3 -0.853 17.4-142.8-114.2 147.8 12.6 11.7 18.5 78 78 A A E +E 84 0A 61 -2,-0.3 6,-0.2 6,-0.3 5,-0.1 -0.823 27.5 156.6-112.7 151.7 12.8 9.3 15.5 79 79 A G > + 0 0 29 4,-2.2 3,-2.0 1,-0.4 -30,-0.2 -0.263 44.1 15.8-139.7-132.2 11.5 5.7 15.4 80 80 A Y G > S+ 0 0 49 -32,-1.9 3,-2.8 1,-0.3 -1,-0.4 -0.121 129.1 2.6 -51.7 146.6 10.4 3.1 12.9 81 81 A G G 3 S- 0 0 47 1,-0.3 -1,-0.3 -3,-0.1 -48,-0.2 0.590 126.0 -74.0 51.1 10.6 11.3 3.7 9.2 82 82 A G G < S+ 0 0 46 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.528 82.2 166.0 81.8 2.9 13.1 6.8 10.5 83 83 A V < - 0 0 0 -3,-2.8 -4,-2.2 -5,-0.1 2,-0.3 -0.328 30.9-136.5 -55.1 124.5 9.7 8.6 11.1 84 84 A K E -dE 34 78A 46 -51,-2.6 -49,-2.5 -6,-0.2 2,-0.4 -0.636 22.3-161.5 -84.6 148.8 10.3 11.7 13.2 85 85 A C E +dE 35 77A 0 -8,-2.9 -8,-2.1 -2,-0.3 2,-0.3 -0.985 18.0 168.4-140.1 138.1 7.9 12.4 16.0 86 86 A V E -d 36 0A 0 -51,-2.1 -49,-3.1 -2,-0.4 2,-0.5 -0.981 19.0-149.4-141.0 149.4 6.9 15.4 18.2 87 87 A E E -d 37 0A 1 -32,-0.4 -30,-2.4 -12,-0.4 -29,-0.3 -0.981 0.8-160.9-121.3 122.5 4.0 15.9 20.7 88 88 A S - 0 0 0 -51,-2.6 -30,-1.4 -2,-0.5 -50,-0.1 0.881 26.1-167.4 -66.1 -45.2 2.6 19.4 21.1 89 89 A G - 0 0 3 -50,-0.4 12,-0.3 -52,-0.2 -1,-0.1 -0.337 11.5-116.6 82.6-165.8 0.9 18.8 24.5 90 90 A G - 0 0 19 -50,-0.3 8,-0.1 11,-0.1 9,-0.1 -0.989 21.5 -81.6-164.1 168.2 -1.5 21.2 25.9 91 91 A P - 0 0 25 0, 0.0 3,-0.1 0, 0.0 5,-0.1 -0.026 63.6 -75.9 -67.8 176.0 -2.3 23.5 28.8 92 92 A E > - 0 0 98 1,-0.1 3,-2.1 3,-0.1 358,-0.0 -0.582 69.2 -78.8 -75.7 142.5 -3.7 22.4 32.1 93 93 A P T 3 S+ 0 0 19 0, 0.0 326,-0.2 0, 0.0 364,-0.1 -0.087 114.8 10.0 -44.1 122.8 -7.4 21.5 31.9 94 94 A G T 3 S+ 0 0 1 324,-2.3 2,-0.8 2,-0.2 325,-0.2 0.325 97.2 111.8 90.2 -7.5 -9.7 24.6 32.0 95 95 A V S < S- 0 0 56 -3,-2.1 -1,-0.2 323,-0.3 -3,-0.1 -0.866 88.8 -49.8-103.8 100.3 -6.9 27.1 31.6 96 96 A G S S- 0 0 40 -2,-0.8 324,-3.4 323,-0.1 2,-0.4 -0.097 106.8 -11.1 70.3-168.3 -7.2 28.8 28.2 97 97 A C > - 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