==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 05-SEP-04 1XD8 . COMPND 2 MOLECULE: NITROGENASE IRON PROTEIN 1; . SOURCE 2 ORGANISM_SCIENTIFIC: AZOTOBACTER VINELANDII; . AUTHOR S.B.JANG,M.S.JEONG,L.C.SEEFELDT,J.W.PETERS . 578 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22531.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 424 73.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 78 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 2.2 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 . 48 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 183 31.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.1 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 0 2 0 2 0 2 0 2 2 2 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 4 4 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 0 1 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 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 0 141 0, 0.0 2,-0.6 0, 0.0 119,-0.0 0.000 360.0 360.0 360.0 83.4 -19.1 -1.5 -7.4 2 2 A M - 0 0 62 119,-0.1 2,-0.4 117,-0.0 119,-0.2 -0.655 360.0-147.3 -78.4 117.5 -15.3 -0.9 -7.1 3 3 A R E -a 121 0A 50 117,-2.2 119,-1.8 -2,-0.6 2,-0.7 -0.755 2.1-139.3 -97.4 130.7 -14.2 -1.1 -3.5 4 4 A Q E +a 122 0A 26 -2,-0.4 141,-2.4 117,-0.2 142,-2.4 -0.783 30.8 171.3 -99.6 114.9 -11.4 0.9 -1.9 5 5 A C E -ab 123 146A 0 117,-2.3 119,-1.6 -2,-0.7 2,-0.3 -0.833 21.4-163.9-122.3 154.4 -9.3 -1.0 0.5 6 6 A A E -ab 124 147A 0 140,-2.2 142,-2.3 -2,-0.3 2,-0.7 -0.995 12.7-149.0-137.6 138.9 -6.1 -0.7 2.6 7 7 A I E +ab 125 148A 2 117,-3.0 119,-2.3 -2,-0.3 2,-0.3 -0.907 26.8 179.6-108.7 100.6 -4.0 -3.3 4.4 8 8 A Y E +ab 126 149A 7 140,-1.3 142,-2.4 -2,-0.7 2,-0.2 -0.752 17.1 119.6-100.9 150.6 -2.3 -1.7 7.4 9 9 A G E -ab 127 150A 0 117,-0.9 119,-2.1 -2,-0.3 120,-0.4 -0.865 57.5 -64.0 165.7 163.0 -0.1 -3.4 9.9 10 10 A K > - 0 0 42 140,-0.6 3,-0.7 118,-0.3 5,-0.4 -0.238 54.2-104.6 -65.4 148.1 3.4 -3.5 11.5 11 11 A G T 3 S+ 0 0 16 1,-0.2 -1,-0.1 2,-0.1 408,-0.0 -0.198 93.1 28.6 -69.2 161.9 6.5 -4.3 9.6 12 12 A G T 3 S+ 0 0 83 1,-0.1 -1,-0.2 434,-0.0 -2,-0.1 0.555 89.1 95.5 68.5 11.1 8.4 -7.5 9.6 13 13 A I S < S- 0 0 22 -3,-0.7 -1,-0.1 137,-0.1 -2,-0.1 0.205 105.8-100.2-111.6 13.3 5.5 -9.8 10.4 14 14 A G > + 0 0 32 3,-0.1 4,-1.2 136,-0.0 5,-0.1 0.862 68.6 152.3 73.2 39.0 5.0 -10.6 6.6 15 15 A K H > S+ 0 0 8 -5,-0.4 4,-2.1 1,-0.2 3,-0.5 0.941 71.4 50.4 -59.9 -49.4 2.2 -8.2 6.0 16 16 A S H > S+ 0 0 14 1,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.770 104.1 57.6 -65.9 -28.5 3.0 -7.7 2.3 17 17 A T H > S+ 0 0 20 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.878 111.4 42.7 -69.2 -38.6 3.3 -11.3 1.7 18 18 A T H X S+ 0 0 4 -4,-1.2 4,-2.2 -3,-0.5 -2,-0.2 0.789 111.5 54.9 -76.6 -32.1 -0.3 -11.8 2.8 19 19 A T H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.952 113.1 42.6 -63.7 -49.6 -1.4 -8.7 1.0 20 20 A Q H X S+ 0 0 0 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.810 115.0 47.9 -68.8 -35.1 -0.1 -10.0 -2.2 21 21 A N H X S+ 0 0 3 -4,-1.7 4,-1.6 2,-0.2 -1,-0.2 0.854 111.4 51.5 -75.4 -33.9 -1.3 -13.6 -1.7 22 22 A L H >X S+ 0 0 3 -4,-2.2 4,-1.2 2,-0.2 3,-0.5 0.973 112.1 46.7 -60.3 -52.9 -4.7 -12.3 -0.8 23 23 A V H 3X S+ 0 0 0 -4,-2.4 4,-1.3 1,-0.2 -2,-0.2 0.832 108.4 55.4 -59.5 -36.6 -4.8 -10.2 -4.0 24 24 A A H 3X S+ 0 0 0 -4,-1.8 4,-1.3 1,-0.2 -1,-0.2 0.868 106.3 51.6 -65.5 -35.6 -3.6 -13.1 -6.1 25 25 A A H S+ 0 0 0 -4,-1.2 5,-2.0 2,-0.2 -1,-0.2 0.771 104.7 52.8 -78.5 -27.0 -8.9 -12.4 -5.8 27 27 A A H ><5S+ 0 0 15 -4,-1.3 3,-0.6 3,-0.2 -1,-0.2 0.799 106.3 54.0 -73.3 -29.1 -7.5 -12.4 -9.4 28 28 A E H 3<5S+ 0 0 79 -4,-1.3 -2,-0.2 1,-0.2 -1,-0.2 0.767 101.8 58.1 -72.9 -27.9 -8.2 -16.1 -9.4 29 29 A M T 3<5S- 0 0 62 -4,-0.9 -1,-0.2 2,-0.1 -2,-0.2 0.608 128.1-107.2 -69.7 -13.9 -11.8 -15.1 -8.4 30 30 A G T < 5S+ 0 0 62 -3,-0.6 2,-0.5 1,-0.3 -3,-0.2 0.800 73.8 142.3 87.5 33.4 -11.7 -13.1 -11.6 31 31 A K < - 0 0 57 -5,-2.0 2,-0.5 -8,-0.1 -1,-0.3 -0.902 51.3-131.5-106.5 131.0 -11.5 -9.7 -9.9 32 32 A K - 0 0 81 -2,-0.5 88,-2.3 51,-0.1 89,-1.6 -0.739 36.4-176.2 -80.0 124.9 -9.3 -7.0 -11.4 33 33 A V E -c 121 0A 0 -2,-0.5 51,-2.2 49,-0.4 2,-0.4 -0.972 20.0-157.8-129.2 143.5 -7.2 -5.7 -8.6 34 34 A M E -cd 122 84A 0 87,-2.2 89,-2.9 -2,-0.4 2,-0.5 -0.990 7.3-155.8-121.5 125.9 -4.7 -2.9 -8.2 35 35 A I E -cd 123 85A 0 49,-2.6 51,-2.6 -2,-0.4 2,-0.6 -0.851 2.9-164.4 -98.5 127.9 -2.1 -2.8 -5.5 36 36 A V E -cd 124 86A 0 87,-2.9 89,-1.9 -2,-0.5 2,-0.4 -0.967 14.3-149.6-110.6 109.1 -0.7 0.6 -4.5 37 37 A G E +cd 125 87A 0 49,-2.8 51,-2.7 -2,-0.6 52,-0.3 -0.664 18.3 179.3 -81.3 133.7 2.4 0.1 -2.5 38 38 A C + 0 0 7 87,-1.9 89,-0.3 -2,-0.4 64,-0.1 0.086 41.9 108.9-122.6 20.9 3.2 2.8 0.1 39 39 A N S S- 0 0 6 2,-0.2 50,-0.5 87,-0.1 5,-0.1 -0.743 70.9-125.0-105.4 152.7 6.4 1.6 1.7 40 40 A P S S+ 0 0 48 0, 0.0 50,-0.6 0, 0.0 2,-0.3 0.686 103.6 57.9 -69.8 -26.0 9.9 3.2 1.3 41 41 A K S S- 0 0 38 48,-0.1 3,-0.3 1,-0.0 -2,-0.2 -0.784 99.3-120.6 -96.2 152.1 11.3 -0.1 0.2 42 42 A A S > S+ 0 0 11 -2,-0.3 3,-1.0 1,-0.2 12,-0.7 0.131 71.6 123.8 -88.1 32.8 9.5 -1.4 -2.9 43 43 A D T 3 + 0 0 32 1,-0.2 4,-0.2 2,-0.1 -1,-0.2 0.401 46.5 84.5 -74.5 3.0 8.3 -4.7 -1.3 44 44 A S T 3 S+ 0 0 0 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.650 102.9 23.3 -83.9 -14.6 4.5 -4.3 -1.8 45 45 A T S X> S+ 0 0 0 -3,-1.0 4,-1.8 40,-0.1 3,-1.2 0.433 87.2 103.0-129.3 -3.3 4.4 -5.7 -5.5 46 46 A R H 3> S+ 0 0 72 -4,-0.4 4,-0.5 1,-0.3 5,-0.5 0.671 81.3 52.8 -68.8 -15.5 7.4 -7.9 -6.0 47 47 A L H 34 S+ 0 0 2 -4,-0.2 179,-0.7 2,-0.2 -1,-0.3 0.699 111.5 46.5 -85.3 -21.8 5.6 -11.2 -5.6 48 48 A I H <4 S+ 0 0 0 -3,-1.2 32,-1.5 177,-0.2 -2,-0.2 0.804 121.0 36.3 -84.8 -34.8 3.0 -10.2 -8.3 49 49 A L H < S- 0 0 33 -4,-1.8 -2,-0.2 30,-0.2 -3,-0.1 0.456 100.4-125.1-100.4 -1.1 5.5 -8.9 -10.8 50 50 A H < + 0 0 52 174,-0.6 2,-0.2 -4,-0.5 -3,-0.2 0.704 63.7 148.8 60.8 25.5 8.4 -11.5 -10.1 51 51 A S - 0 0 32 -5,-0.5 -1,-0.2 -6,-0.2 3,-0.2 -0.480 61.1-142.6 -92.5 150.5 10.6 -8.4 -9.6 52 52 A K S S- 0 0 86 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.967 96.9 -17.8 -70.2 -50.8 13.6 -7.7 -7.3 53 53 A A S S- 0 0 52 -4,-0.1 -1,-0.3 -3,-0.1 -10,-0.1 -0.893 71.0-128.3-157.6 117.7 12.1 -4.3 -6.8 54 54 A Q - 0 0 10 -12,-0.7 2,-0.1 -2,-0.3 -10,-0.1 -0.347 37.4-102.6 -67.2 142.4 9.4 -2.4 -8.8 55 55 A N - 0 0 89 19,-0.1 32,-0.4 1,-0.1 2,-0.3 -0.463 40.8-137.9 -69.3 139.7 10.3 1.1 -9.9 56 56 A T > - 0 0 9 -2,-0.1 4,-2.0 30,-0.1 5,-0.2 -0.743 17.7-118.9-104.2 148.7 8.7 3.8 -7.8 57 57 A I H > S+ 0 0 1 30,-2.1 4,-1.4 -2,-0.3 5,-0.2 0.817 114.1 55.3 -50.3 -35.8 7.0 7.1 -8.6 58 58 A M H > S+ 0 0 67 30,-0.7 4,-1.7 29,-0.2 3,-0.5 0.970 109.0 43.9 -67.1 -52.1 9.6 8.9 -6.5 59 59 A E H > S+ 0 0 91 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.806 118.3 45.2 -57.3 -37.7 12.7 7.5 -8.4 60 60 A M H X S+ 0 0 18 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.653 106.8 55.4 -88.2 -17.2 11.1 8.1 -11.8 61 61 A A H X S+ 0 0 16 -4,-1.4 4,-1.3 -3,-0.5 -2,-0.2 0.823 107.9 54.7 -76.5 -30.8 9.8 11.6 -11.0 62 62 A A H < S+ 0 0 76 -4,-1.7 -2,-0.2 2,-0.2 -1,-0.2 0.801 109.8 45.7 -67.0 -33.7 13.6 12.2 -10.1 63 63 A E H < S+ 0 0 166 -4,-0.9 -2,-0.2 1,-0.1 -1,-0.2 0.942 119.9 38.0 -69.1 -51.2 14.5 10.9 -13.6 64 64 A A H < S- 0 0 36 -4,-1.7 2,-0.8 2,-0.1 -2,-0.2 0.527 105.1-123.0 -79.1 -11.3 11.9 13.0 -15.5 65 65 A G S < S+ 0 0 60 -4,-1.3 2,-0.2 -5,-0.1 -1,-0.1 -0.557 84.4 20.7 93.7 -66.2 12.1 16.1 -13.3 66 66 A T S S- 0 0 68 -2,-0.8 3,-0.3 -6,-0.1 -2,-0.1 -0.744 84.9-102.8-124.7 178.1 8.4 16.2 -12.4 67 67 A V S > S+ 0 0 35 -2,-0.2 3,-1.4 1,-0.2 -1,-0.0 0.823 111.6 63.9 -70.6 -32.9 5.5 13.8 -12.2 68 68 A E T 3 S+ 0 0 122 1,-0.3 -1,-0.2 -7,-0.0 -3,-0.0 0.798 90.7 69.6 -66.4 -23.1 3.7 15.0 -15.5 69 69 A D T 3 S+ 0 0 95 -3,-0.3 2,-0.4 -8,-0.1 -1,-0.3 0.186 89.1 86.5 -73.7 12.1 6.7 13.8 -17.4 70 70 A L < - 0 0 12 -3,-1.4 2,-0.4 3,-0.0 -9,-0.0 -0.941 63.8-153.3-121.6 139.8 5.7 10.2 -16.6 71 71 A E >> - 0 0 98 -2,-0.4 3,-1.3 1,-0.0 4,-0.7 -0.890 28.1-115.3-114.5 145.0 3.3 8.0 -18.3 72 72 A L H 3> S+ 0 0 33 -2,-0.4 4,-2.0 1,-0.2 3,-0.1 0.620 100.3 80.1 -49.2 -20.8 1.3 5.1 -16.9 73 73 A E H 34 S+ 0 0 135 1,-0.2 -1,-0.2 2,-0.2 -3,-0.0 0.901 108.2 24.6 -57.8 -44.7 3.1 2.4 -18.9 74 74 A D H <4 S+ 0 0 78 -3,-1.3 -1,-0.2 1,-0.1 -2,-0.2 0.443 122.2 54.4-103.8 -4.6 6.1 2.3 -16.6 75 75 A V H < S+ 0 0 1 -4,-0.7 2,-0.6 1,-0.3 12,-0.5 0.855 112.7 41.9 -87.4 -48.5 4.5 3.6 -13.4 76 76 A L S < S+ 0 0 24 -4,-2.0 -1,-0.3 10,-0.1 10,-0.2 -0.928 73.8 175.9-106.1 111.8 1.7 1.0 -13.4 77 77 A K E -E 85 0A 96 8,-2.0 8,-3.0 -2,-0.6 2,-0.3 -0.544 15.6-146.3-105.8 173.4 2.7 -2.5 -14.2 78 78 A A E +E 84 0A 65 6,-0.3 6,-0.2 -2,-0.2 2,-0.2 -0.991 23.3 156.4-142.6 143.8 0.6 -5.8 -14.2 79 79 A G E >> +E 83 0A 23 4,-1.7 3,-2.5 -2,-0.3 4,-0.9 -0.416 52.1 18.9-137.4-145.4 1.5 -9.4 -13.5 80 80 A Y T 34 S+ 0 0 59 -32,-1.5 -1,-0.2 1,-0.3 -53,-0.1 0.001 134.2 1.0 -38.1 104.9 -0.2 -12.6 -12.3 81 81 A G T 34 S- 0 0 49 1,-0.2 -1,-0.3 -3,-0.1 -48,-0.2 0.622 122.7 -73.9 89.3 15.6 -3.9 -12.2 -13.0 82 82 A G T <4 S+ 0 0 37 -3,-2.5 2,-0.7 1,-0.3 -49,-0.4 0.959 78.0 170.0 57.5 46.9 -3.7 -8.7 -14.5 83 83 A V E < - E 0 79A 0 -4,-0.9 -4,-1.7 -51,-0.1 -1,-0.3 -0.890 30.7-133.7 -90.6 115.8 -3.1 -7.4 -11.1 84 84 A K E -dE 34 78A 28 -51,-2.2 -49,-2.6 -2,-0.7 2,-0.4 -0.489 22.9-160.8 -71.8 146.4 -2.1 -3.8 -11.6 85 85 A C E +dE 35 77A 0 -8,-3.0 -8,-2.0 -51,-0.2 2,-0.4 -0.911 17.2 168.4-142.1 109.2 1.0 -2.7 -9.5 86 86 A V E -d 36 0A 0 -51,-2.6 -49,-2.8 -2,-0.4 2,-0.5 -0.910 17.4-156.6-115.8 149.9 2.2 0.7 -8.5 87 87 A E E -d 37 0A 0 -12,-0.5 -30,-2.1 -32,-0.4 -29,-0.2 -0.983 3.5-160.5-124.6 118.1 4.9 1.5 -6.0 88 88 A S - 0 0 0 -51,-2.7 -30,-0.7 -2,-0.5 -50,-0.1 0.844 34.1-137.5 -62.5 -44.4 4.7 5.1 -4.4 89 89 A G - 0 0 5 -50,-0.5 -48,-0.1 -52,-0.3 16,-0.1 0.103 15.1 -74.8 95.2 156.4 8.2 5.3 -3.2 90 90 A G - 0 0 19 -50,-0.6 -51,-0.1 1,-0.1 7,-0.1 -0.422 45.6 -99.4 -86.7 156.2 9.9 6.5 -0.1 91 91 A P - 0 0 15 0, 0.0 -1,-0.1 0, 0.0 7,-0.1 -0.398 54.5 -86.2 -66.3 148.2 10.6 10.1 1.1 92 92 A E >> - 0 0 104 5,-0.1 3,-2.1 1,-0.1 4,-1.9 -0.497 69.4 -97.1 -56.2 119.2 14.1 11.5 0.4 93 93 A P T 34 S+ 0 0 24 0, 0.0 329,-0.2 0, 0.0 367,-0.2 -0.090 99.9 5.1 -56.4 135.0 15.6 10.0 3.7 94 94 A G T 34 S+ 0 0 0 327,-1.5 328,-0.2 2,-0.2 336,-0.1 0.416 131.1 52.6 75.9 0.7 15.8 12.4 6.6 95 95 A V T <4 S+ 0 0 44 -3,-2.1 -1,-0.2 326,-0.4 328,-0.1 0.679 89.3 61.5-132.7 -49.9 14.0 15.2 4.9 96 96 A G S < S- 0 0 15 -4,-1.9 327,-2.0 325,-0.2 328,-0.4 -0.236 74.1-112.8 -82.7 165.7 10.6 14.5 3.3 97 97 A C - 0 0 51 325,-0.2 4,-0.4 326,-0.1 3,-0.4 -0.744 20.2-135.6 -87.8 144.8 7.3 13.3 4.8 98 98 A A S >> S+ 0 0 11 -2,-0.3 3,-1.4 1,-0.2 4,-1.1 0.876 99.0 67.0 -67.8 -33.6 6.2 9.8 3.7 99 99 A G H 3> S+ 0 0 0 1,-0.3 4,-1.9 2,-0.2 3,-0.5 0.823 90.2 61.3 -57.4 -39.2 2.7 10.9 3.1 100 100 A R H 3> S+ 0 0 153 -3,-0.4 4,-1.8 1,-0.2 -1,-0.3 0.681 98.2 57.6 -70.7 -16.7 3.5 13.1 0.2 101 101 A G H <> S+ 0 0 3 -3,-1.4 4,-1.6 -4,-0.4 -1,-0.2 0.891 108.7 47.3 -69.7 -39.1 4.8 10.2 -1.8 102 102 A V H X S+ 0 0 11 -4,-1.1 4,-2.0 -3,-0.5 -2,-0.2 0.893 113.1 46.0 -74.8 -38.2 1.5 8.6 -1.4 103 103 A I H X S+ 0 0 54 -4,-1.9 4,-3.0 2,-0.2 5,-0.3 0.951 110.3 54.6 -69.2 -43.3 -0.6 11.7 -2.4 104 104 A T H X S+ 0 0 44 -4,-1.8 4,-1.8 1,-0.2 -2,-0.2 0.870 112.9 45.8 -50.0 -37.9 1.7 12.3 -5.3 105 105 A A H X S+ 0 0 0 -4,-1.6 4,-1.2 2,-0.2 -1,-0.2 0.862 113.0 44.4 -77.0 -39.3 0.9 8.7 -6.3 106 106 A I H X S+ 0 0 4 -4,-2.0 4,-1.9 2,-0.2 3,-0.2 0.926 114.7 51.2 -73.0 -39.1 -2.9 8.7 -5.9 107 107 A N H X S+ 0 0 73 -4,-3.0 4,-2.2 1,-0.3 -2,-0.2 0.896 108.0 52.6 -62.5 -41.2 -3.1 12.1 -7.6 108 108 A F H X S+ 0 0 4 -4,-1.8 4,-1.8 -5,-0.3 -1,-0.3 0.800 112.1 45.6 -65.9 -28.8 -1.1 10.7 -10.5 109 109 A L H <>S+ 0 0 0 -4,-1.2 5,-2.5 -3,-0.2 6,-0.9 0.755 111.1 51.0 -86.6 -22.5 -3.5 7.8 -10.8 110 110 A E H ><5S+ 0 0 87 -4,-1.9 3,-1.2 3,-0.2 6,-0.2 0.955 113.0 47.0 -71.9 -51.2 -6.7 9.9 -10.5 111 111 A E H 3<5S+ 0 0 116 -4,-2.2 -2,-0.2 1,-0.2 -3,-0.2 0.937 114.8 43.4 -56.9 -56.4 -5.4 12.3 -13.3 112 112 A E T 3<5S- 0 0 70 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.1 0.301 115.2-122.5 -82.4 21.6 -4.3 9.5 -15.8 113 113 A G T < 5 + 0 0 21 -3,-1.2 -3,-0.2 1,-0.1 4,-0.1 0.885 65.9 138.7 46.8 65.2 -7.6 7.7 -14.9 114 114 A A < + 0 0 5 -5,-2.5 -4,-0.2 2,-0.1 -1,-0.1 0.597 69.3 60.9-102.7 -19.0 -6.7 4.3 -13.6 115 115 A Y S S+ 0 0 23 -6,-0.9 4,-0.1 1,-0.1 -5,-0.1 0.933 107.0 37.9 -73.8 -52.5 -9.3 4.5 -10.9 116 116 A E S S+ 0 0 177 -6,-0.2 3,-0.2 2,-0.1 -1,-0.1 0.656 100.5 96.2 -74.7 -16.0 -12.6 4.9 -12.9 117 117 A D S S- 0 0 86 1,-0.2 2,-0.6 -4,-0.1 -3,-0.1 -0.020 103.7 -53.4 -56.9 171.6 -11.2 2.3 -15.5 118 118 A D S S+ 0 0 99 2,-0.0 2,-0.3 -116,-0.0 -1,-0.2 -0.436 86.1 136.2 -67.2 111.8 -12.2 -1.4 -15.1 119 119 A L - 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n 0 474B 0 32,-2.9 34,-3.0 -2,-0.4 2,-0.3 -0.874 29.1-146.9-152.8-174.6 22.0 -2.3 14.3 442 152 B S - 0 0 0 2,-0.3 2,-2.0 -2,-0.3 6,-0.3 -0.943 43.9 -77.0-152.2 173.1 22.3 -6.0 13.8 443 153 B G S S+ 0 0 1 -2,-0.3 2,-0.3 32,-0.1 39,-0.1 -0.556 92.7 95.5 -84.2 82.4 23.1 -8.6 11.2 444 154 B E S > S- 0 0 36 -2,-2.0 4,-1.9 1,-0.2 3,-0.4 -0.906 81.0-108.2-169.9 144.4 19.7 -8.5 9.5 445 155 B M H > S+ 0 0 41 -2,-0.3 4,-3.0 1,-0.2 3,-0.2 0.888 110.0 43.6 -47.9 -66.2 18.4 -6.7 6.4 446 156 B M H > S+ 0 0 62 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.769 112.6 53.0 -55.1 -33.7 16.0 -4.1 7.8 447 157 B A H > S+ 0 0 1 -3,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.926 114.8 41.6 -67.2 -43.7 18.4 -3.0 10.6 448 158 B M H X S+ 0 0 0 -4,-1.9 4,-2.3 -6,-0.3 -2,-0.2 0.876 112.9 53.7 -67.7 -39.9 21.2 -2.4 8.2 449 159 B Y H X S+ 0 0 41 -4,-3.0 4,-2.1 -5,-0.2 -2,-0.2 0.958 109.8 48.8 -60.7 -47.0 18.8 -0.8 5.7 450 160 B A H X S+ 0 0 7 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.930 109.0 53.0 -54.1 -49.1 17.7 1.6 8.5 451 161 B A H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.871 109.6 48.1 -58.4 -39.5 21.3 2.3 9.3 452 162 B N H X S+ 0 0 3 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.888 111.7 50.2 -70.5 -35.3 22.1 3.2 5.7 453 163 B N H X S+ 0 0 16 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.893 107.1 52.2 -74.5 -33.3 19.1 5.5 5.5 454 164 B I H >X S+ 0 0 7 -4,-2.6 4,-1.7 1,-0.2 3,-0.5 0.945 109.0 54.2 -63.3 -41.7 19.9 7.3 8.6 455 165 B S H 3X S+ 0 0 0 -4,-1.9 4,-1.9 1,-0.3 -2,-0.2 0.825 101.8 54.9 -60.2 -41.4 23.3 7.8 7.0 456 166 B K H 3X S+ 0 0 79 -4,-1.8 4,-1.7 1,-0.2 -1,-0.3 0.826 109.0 51.4 -61.3 -30.5 21.8 9.4 3.8 457 167 B G H X S+ 0 0 50 -4,-1.9 3,-0.8 2,-0.2 4,-0.7 0.913 104.4 48.2 -61.6 -49.0 24.6 13.4 4.5 460 170 B K H 3< S+ 0 0 82 -4,-1.7 3,-0.3 1,-0.2 -1,-0.2 0.930 120.4 38.1 -61.7 -41.0 22.0 15.9 3.4 461 171 B Y H >< S+ 0 0 22 -4,-1.9 3,-0.7 1,-0.2 6,-0.4 0.465 97.4 81.5 -90.7 -0.1 22.4 17.9 6.7 462 172 B A H X< S+ 0 0 4 -4,-1.0 3,-1.2 -3,-0.8 -1,-0.2 0.850 82.7 60.0 -73.1 -39.3 26.2 17.6 7.1 463 173 B N T 3< S+ 0 0 131 -4,-0.7 -1,-0.2 -3,-0.3 3,-0.1 0.004 111.9 41.4 -78.5 25.4 27.2 20.4 4.7 464 174 B S T < S+ 0 0 90 -3,-0.7 2,-0.3 1,-0.3 -1,-0.2 0.001 120.4 13.9-158.6 29.0 25.3 22.9 6.9 465 175 B G S < S- 0 0 23 -3,-1.2 -1,-0.3 2,-0.1 -35,-0.0 -0.944 81.4 -85.9 170.2 169.5 26.2 21.8 10.4 466 176 B S S S+ 0 0 58 -2,-0.3 2,-0.4 -3,-0.1 -4,-0.1 0.282 71.7 132.1 -76.7 8.5 28.2 19.9 12.8 467 177 B V + 0 0 0 -6,-0.4 2,-0.3 -38,-0.1 -31,-0.2 -0.516 29.9 162.5 -72.3 121.0 26.1 16.7 12.5 468 178 B R E -n 436 0B 64 -33,-3.0 -31,-2.6 -2,-0.4 2,-0.7 -0.947 43.3-112.5-138.2 154.7 28.3 13.6 12.0 469 179 B L E -nO 437 544B 0 75,-2.3 75,-2.2 -2,-0.3 -31,-0.2 -0.811 25.4-175.0 -89.5 116.2 28.1 9.8 12.3 470 180 B G E - 0 0 0 -33,-2.2 2,-0.2 -2,-0.7 -32,-0.2 0.374 55.0 -69.3 -89.6 2.9 30.3 8.7 15.2 471 181 B G E -n 438 0B 0 -34,-0.7 -32,-2.0 73,-0.1 -1,-0.3 -0.724 44.8 -86.9 137.5 173.9 29.9 4.9 14.6 472 182 B L E -np 439 497B 0 24,-2.2 27,-0.8 -2,-0.2 26,-0.5 -0.758 24.8-150.9-114.3 165.8 27.6 1.9 14.6 473 183 B I E -np 440 499B 2 -34,-1.9 -32,-2.9 -2,-0.2 2,-0.7 -0.951 11.2-141.8-141.8 120.5 26.8 -0.6 17.5 474 184 B C E -np 441 500B 0 25,-2.1 27,-2.6 -2,-0.4 2,-0.9 -0.717 6.8-161.8 -88.1 118.8 25.9 -4.2 16.9 475 185 B N E - p 0 501B 15 -34,-3.0 -32,-0.1 -2,-0.7 25,-0.1 -0.877 32.6-125.7 -91.6 92.9 23.2 -5.4 19.2 476 186 B S - 0 0 12 25,-2.4 -34,-0.1 -2,-0.9 24,-0.0 -0.118 31.7-176.9 -50.6 133.0 23.7 -9.1 18.7 477 187 B R - 0 0 101 2,-0.1 -1,-0.1 -34,-0.0 3,-0.1 -0.120 58.7-103.8-112.2 24.6 20.8 -11.3 17.7 478 188 B N + 0 0 107 1,-0.2 2,-0.3 2,-0.1 -2,-0.1 0.683 68.4 156.7 54.0 23.8 23.1 -14.4 18.0 479 189 B T > - 0 0 40 1,-0.1 3,-1.3 -36,-0.0 4,-0.3 -0.652 54.9-103.2 -78.9 132.9 23.4 -14.5 14.3 480 190 B D T 3 S+ 0 0 145 -2,-0.3 3,-0.2 1,-0.2 -1,-0.1 0.685 98.7 0.2 -22.9 -63.5 26.5 -16.4 13.3 481 191 B R T 3> S+ 0 0 84 80,-0.3 4,-1.8 1,-0.1 3,-0.4 -0.103 79.3 129.6-140.3 44.7 29.1 -13.8 12.2 482 192 B E H <> + 0 0 0 -3,-1.3 4,-2.2 2,-0.2 5,-0.2 0.701 65.0 71.8 -70.3 -22.8 27.3 -10.5 12.5 483 193 B D H > S+ 0 0 68 -4,-0.3 4,-0.8 1,-0.2 -1,-0.2 0.948 107.9 38.7 -55.2 -43.3 30.3 -9.0 14.6 484 194 B E H >> S+ 0 0 73 -3,-0.4 4,-2.8 2,-0.2 3,-0.7 0.896 110.3 59.1 -69.4 -51.6 32.1 -9.1 11.3 485 195 B L H 3X S+ 0 0 0 -4,-1.8 4,-2.0 1,-0.3 -1,-0.2 0.837 106.4 47.5 -51.3 -41.5 29.2 -8.1 9.1 486 196 B I H 3X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -1,-0.3 0.744 110.1 51.6 -79.0 -22.9 28.7 -4.8 10.9 487 197 B I H S+ 0 0 0 -4,-2.4 5,-3.3 1,-0.2 4,-0.6 0.728 111.2 45.2 -54.8 -26.2 30.8 0.4 9.1 491 201 B N H ><5S+ 0 0 106 -4,-1.6 3,-0.6 3,-0.2 -1,-0.2 0.936 107.4 52.0 -84.9 -48.0 33.8 0.5 6.7 492 202 B K H 3<5S+ 0 0 92 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.1 0.716 116.6 45.7 -63.7 -14.5 31.9 0.7 3.4 493 203 B L H 3<5S- 0 0 0 -4,-1.5 54,-2.4 -5,-0.1 -1,-0.3 0.689 119.6-113.8 -93.1 -26.5 30.1 3.6 5.1 494 204 B G T <<5S+ 0 0 37 -3,-0.6 -3,-0.2 -4,-0.6 2,-0.1 0.633 81.3 84.4 103.6 13.9 33.3 5.2 6.4 495 205 B T S S+ 0 0 99 2,-0.1 4,-1.1 1,-0.1 3,-0.4 0.727 103.1 64.7 -91.5 -28.9 20.7 -13.5 29.8 506 216 B V H > S+ 0 0 5 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.782 88.3 66.8 -66.7 -31.4 21.1 -11.0 32.6 507 217 B V H > S+ 0 0 9 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.903 106.3 45.0 -54.5 -41.0 19.9 -8.0 30.4 508 218 B Q H > S+ 0 0 83 -3,-0.4 4,-1.3 -4,-0.3 -1,-0.2 0.772 112.2 49.8 -71.0 -36.2 16.5 -9.8 30.4 509 219 B R H < S+ 0 0 102 -4,-1.1 -1,-0.2 2,-0.2 -2,-0.2 0.764 113.7 45.4 -77.5 -24.8 16.5 -10.5 34.1 510 220 B A H <>S+ 0 0 0 -4,-2.2 5,-1.8 2,-0.1 3,-0.5 0.802 109.6 58.4 -78.2 -35.3 17.4 -6.8 34.9 511 221 B E H ><5S+ 0 0 53 -4,-1.6 3,-1.9 -5,-0.3 -2,-0.2 0.838 96.4 57.2 -66.0 -38.6 14.8 -5.7 32.5 512 222 B I T 3<5S+ 0 0 87 -4,-1.3 -234,-0.3 1,-0.3 -1,-0.2 0.697 106.6 54.6 -72.2 -10.0 11.8 -7.5 34.2 513 223 B R T 3 5S- 0 0 23 -3,-0.5 -230,-1.7 2,-0.2 -1,-0.3 0.253 117.4-117.3 -99.2 9.1 12.9 -5.4 37.3 514 224 B R T < 5S+ 0 0 47 -3,-1.9 -174,-0.6 1,-0.2 2,-0.3 0.810 78.7 102.9 54.7 41.4 12.7 -2.1 35.3 515 225 B M S - 0 0 0 -179,-0.7 4,-2.1 -2,-0.3 5,-0.1 -0.058 29.1-119.9 -73.6 171.2 19.8 -1.5 33.8 517 227 B V H > S+ 0 0 1 2,-0.2 4,-2.1 3,-0.2 7,-0.2 0.852 116.4 60.5 -79.2 -35.2 22.4 -4.3 34.1 518 228 B I H 4 S+ 0 0 0 1,-0.2 -1,-0.1 2,-0.2 9,-0.0 0.904 114.0 37.6 -52.2 -40.2 24.9 -1.6 35.4 519 229 B E H 4 S+ 0 0 36 2,-0.1 -2,-0.2 1,-0.1 -1,-0.2 0.937 120.3 44.1 -80.4 -46.6 22.3 -1.2 38.3 520 230 B Y H < S+ 0 0 14 -4,-2.1 -234,-1.5 1,-0.2 -233,-0.3 0.959 133.7 0.1 -66.0 -56.3 21.2 -4.8 38.8 521 231 B D >< + 0 0 44 -4,-2.1 3,-1.6 -236,-0.1 6,-0.4 -0.692 58.2 178.4-141.2 89.5 24.6 -6.7 38.7 522 232 B P T 3 S+ 0 0 45 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.706 81.8 63.6 -63.4 -16.9 27.7 -4.5 38.2 523 233 B K T 3 S+ 0 0 185 4,-0.1 2,-0.2 3,-0.0 -5,-0.1 0.199 80.8 105.3 -96.6 14.2 29.9 -7.7 38.4 524 234 B A S <> S- 0 0 14 -3,-1.6 4,-1.0 -7,-0.2 -7,-0.0 -0.515 81.3-116.0 -88.3 164.0 28.4 -9.4 35.3 525 235 B K H > S+ 0 0 171 1,-0.2 4,-1.3 2,-0.2 3,-0.4 0.919 115.5 56.0 -58.0 -47.9 30.2 -9.7 32.0 526 236 B Q H > S+ 0 0 2 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.804 97.9 59.7 -58.9 -38.8 27.5 -7.6 30.4 527 237 B A H > S+ 0 0 0 -6,-0.4 4,-1.6 1,-0.2 3,-0.4 0.920 106.0 49.6 -55.3 -43.3 28.0 -4.6 32.8 528 238 B D H X S+ 0 0 88 -4,-1.0 4,-2.4 -3,-0.4 -1,-0.2 0.840 103.4 61.7 -64.8 -33.2 31.7 -4.4 31.6 529 239 B E H X S+ 0 0 58 -4,-1.3 4,-1.4 1,-0.2 -1,-0.2 0.860 107.1 42.8 -59.1 -41.7 30.4 -4.5 28.0 530 240 B Y H X S+ 0 0 4 -4,-1.4 4,-2.7 -3,-0.4 -1,-0.2 0.788 110.9 54.7 -76.7 -31.5 28.5 -1.2 28.5 531 241 B R H X S+ 0 0 56 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.924 109.0 49.8 -63.2 -47.4 31.3 0.4 30.4 532 242 B A H X S+ 0 0 32 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.841 112.1 47.2 -61.6 -40.6 33.7 -0.3 27.5 533 243 B L H X S+ 0 0 0 -4,-1.4 4,-1.9 1,-0.2 -1,-0.2 0.939 111.7 49.6 -64.9 -47.0 31.2 1.1 25.1 534 244 B A H X S+ 0 0 0 -4,-2.7 4,-1.4 2,-0.2 -2,-0.2 0.801 109.9 54.0 -64.6 -25.7 30.7 4.2 27.3 535 245 B R H >X S+ 0 0 113 -4,-1.8 4,-2.0 2,-0.2 3,-1.6 0.993 108.3 47.4 -63.1 -65.2 34.5 4.5 27.4 536 246 B K H 3X S+ 0 0 89 -4,-2.1 4,-0.9 1,-0.3 -2,-0.2 0.633 106.7 57.7 -48.7 -34.4 34.8 4.5 23.6 537 247 B V H 3< S+ 0 0 2 -4,-1.9 -1,-0.3 2,-0.2 -2,-0.2 0.885 110.8 41.5 -67.9 -42.6 32.1 7.1 23.2 538 248 B V H << S+ 0 0 25 -3,-1.6 -2,-0.2 -4,-1.4 -1,-0.1 0.960 120.1 44.7 -65.6 -50.0 33.9 9.7 25.4 539 249 B D H < S+ 0 0 93 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.604 92.0 110.5 -70.9 -15.7 37.3 8.9 23.9 540 250 B N < + 0 0 17 -4,-0.9 -3,-0.0 -5,-0.3 -70,-0.0 -0.406 25.5 158.4 -70.1 137.7 35.9 8.8 20.3 541 251 B K + 0 0 177 -2,-0.1 2,-1.9 -71,-0.1 -1,-0.1 0.210 42.8 110.3-133.7 0.7 36.9 11.5 17.9 542 252 B L + 0 0 69 -72,-0.2 2,-0.6 2,-0.0 -46,-0.2 -0.439 40.4 156.8 -79.0 72.8 36.1 9.6 14.7 543 253 B L + 0 0 58 -2,-1.9 -73,-0.2 -48,-0.1 2,-0.2 -0.856 17.9 172.6-102.0 122.8 33.1 11.7 13.6 544 254 B V B -O 469 0B 30 -75,-2.2 -75,-2.3 -2,-0.6 -73,-0.1 -0.637 45.3-118.1-127.0 175.2 32.4 11.6 9.9 545 255 B I - 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0 0 77 -3,-2.1 -1,-0.2 -351,-0.1 -349,-0.1 -0.854 56.0-122.4-106.3 133.3 8.4 -21.1 -12.0 575 285 B T > - 0 0 34 -2,-0.4 4,-1.5 1,-0.1 -345,-0.2 -0.158 30.5-103.9 -63.6 158.8 5.6 -23.3 -10.6 576 286 B A T 4 S+ 0 0 35 -346,-2.0 -345,-0.1 1,-0.2 -1,-0.1 0.740 125.6 46.7 -48.2 -32.0 6.1 -26.2 -8.1 577 287 B E T 4 S+ 0 0 146 -347,-0.4 -1,-0.2 2,-0.1 -346,-0.1 0.935 107.5 53.2 -80.5 -54.0 5.6 -28.4 -11.0 578 288 B E T 4 0 0 104 1,-0.3 -2,-0.2 -7,-0.0 -1,-0.1 0.884 360.0 360.0 -53.7 -62.1 7.9 -26.7 -13.7 579 289 B V < 0 0 105 -4,-1.5 -1,-0.3 -8,-0.1 -2,-0.1 -0.978 360.0 360.0-128.5 360.0 11.2 -26.6 -11.6