==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 10-NOV-09 2KQK . COMPND 2 MOLECULE: NIFU-LIKE PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.H.KIM,A.K.FUZERY,M.TONELLI,L.E.VICKERY,J.L.MARKLEY . 128 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8916.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 75 58.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 13.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.8 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 . 7 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 37 28.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.6 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 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 1 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 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 0 210 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 101.2 2.1 -0.0 -1.2 2 2 A A - 0 0 84 33,-0.1 0, 0.0 1,-0.0 0, 0.0 -0.341 360.0 -85.7 -97.5-178.8 0.5 -2.1 -4.0 3 3 A Y - 0 0 212 -2,-0.1 3,-0.3 2,-0.1 -1,-0.0 0.869 55.2-158.8 -54.7 -38.7 1.8 -3.2 -7.4 4 4 A S - 0 0 63 1,-0.2 2,-2.0 2,-0.1 3,-0.1 0.964 13.3-133.9 53.6 88.5 0.5 0.1 -8.8 5 5 A E S S+ 0 0 189 1,-0.2 -1,-0.2 2,-0.0 -2,-0.1 -0.509 81.8 84.6 -73.9 83.1 0.1 -0.6 -12.5 6 6 A K + 0 0 110 -2,-2.0 2,-0.2 -3,-0.3 -1,-0.2 0.034 55.0 127.2-175.4 46.1 1.7 2.6 -13.8 7 7 A V + 0 0 92 1,-0.2 -3,-0.0 -3,-0.1 -2,-0.0 -0.691 51.0 38.9-110.4 164.6 5.5 2.2 -14.0 8 8 A I S S- 0 0 143 -2,-0.2 2,-0.3 1,-0.1 -1,-0.2 0.997 71.4-177.4 61.1 76.4 8.0 2.8 -16.7 9 9 A D + 0 0 76 -3,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.768 10.5 178.6-106.6 152.1 6.7 5.9 -18.4 10 10 A H - 0 0 119 -2,-0.3 2,-1.1 3,-0.1 0, 0.0 -0.941 24.1-146.7-155.7 129.4 8.1 7.7 -21.5 11 11 A Y S S- 0 0 167 -2,-0.3 -2,-0.0 1,-0.2 0, 0.0 -0.681 84.5 -49.0 -98.4 81.0 7.0 10.8 -23.4 12 12 A E S S- 0 0 173 -2,-1.1 -1,-0.2 1,-0.2 -2,-0.0 0.794 107.9 -61.1 62.5 28.2 8.0 9.9 -27.0 13 13 A N S S- 0 0 121 2,-0.0 -1,-0.2 0, 0.0 -3,-0.1 0.999 77.6-160.4 60.9 71.6 11.4 8.9 -25.7 14 14 A P - 0 0 54 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 0.063 19.9-114.4 -69.8-174.9 12.6 12.3 -24.2 15 15 A R S S- 0 0 211 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.637 72.8 -59.4-128.1 74.4 16.1 13.3 -23.4 16 16 A N S > S- 0 0 111 -2,-0.3 3,-1.0 1,-0.2 2,-0.4 0.947 73.1-167.0 52.0 55.4 16.4 13.7 -19.6 17 17 A V T 3 + 0 0 86 1,-0.2 43,-0.3 3,-0.1 -1,-0.2 -0.611 67.8 20.3 -77.7 125.6 13.7 16.4 -19.5 18 18 A G T 3 S+ 0 0 8 -2,-0.4 2,-0.3 1,-0.3 -1,-0.2 0.719 104.0 106.2 90.5 23.8 13.6 18.3 -16.2 19 19 A S < - 0 0 39 -3,-1.0 -1,-0.3 38,-0.1 39,-0.0 -0.939 63.9-144.2-134.5 156.2 17.1 17.4 -15.1 20 20 A F - 0 0 82 -2,-0.3 -3,-0.1 2,-0.2 -4,-0.0 -0.002 60.9 -96.6-106.8 26.8 20.5 19.2 -14.9 21 21 A D S S- 0 0 119 -5,-0.2 -5,-0.0 3,-0.0 -2,-0.0 0.954 81.9 -31.6 56.5 92.7 22.5 16.1 -15.9 22 22 A N S S- 0 0 140 2,-0.0 -2,-0.2 5,-0.0 2,-0.0 0.069 101.1 -46.9 58.5-176.9 23.7 14.5 -12.7 23 23 A N - 0 0 74 1,-0.1 5,-0.0 4,-0.0 0, 0.0 -0.223 36.6-147.6 -80.1 173.9 24.5 16.5 -9.6 24 24 A D - 0 0 73 -2,-0.0 -1,-0.1 3,-0.0 -2,-0.0 0.013 50.7 -99.3-131.8 25.7 26.6 19.7 -9.4 25 25 A E S S+ 0 0 147 2,-0.1 -2,-0.0 1,-0.1 0, 0.0 0.676 123.1 50.0 63.5 16.0 28.1 19.2 -5.9 26 26 A N S S+ 0 0 32 19,-0.1 21,-2.1 99,-0.0 2,-0.5 0.121 78.7 119.0-170.1 30.0 25.4 21.6 -4.7 27 27 A V - 0 0 2 19,-0.2 2,-0.4 93,-0.1 19,-0.2 -0.917 44.7-153.8-111.6 131.0 22.1 20.2 -6.1 28 28 A G - 0 0 0 -2,-0.5 17,-0.8 17,-0.4 2,-0.4 -0.844 4.0-157.0-106.4 139.6 19.2 19.1 -3.8 29 29 A S E -A 44 0A 48 -2,-0.4 2,-0.5 87,-0.3 15,-0.2 -0.926 4.2-167.1-116.5 137.6 16.6 16.6 -4.7 30 30 A G E +A 43 0A 1 13,-1.6 13,-1.5 -2,-0.4 2,-0.5 -0.949 9.7 172.7-129.0 114.7 13.1 16.3 -3.2 31 31 A M E +A 42 0A 106 -2,-0.5 2,-0.3 11,-0.2 11,-0.2 -0.977 6.1 165.7-123.8 126.6 10.9 13.3 -3.7 32 32 A V E +A 41 0A 25 9,-1.2 9,-3.0 -2,-0.5 2,-0.3 -0.976 1.8 162.2-138.4 151.2 7.6 12.7 -1.8 33 33 A G E -A 40 0A 38 -2,-0.3 7,-0.2 7,-0.2 -2,-0.0 -0.947 20.3-139.7-156.7 175.4 4.6 10.4 -2.2 34 34 A A E >> -A 39 0A 17 5,-0.9 4,-1.4 -2,-0.3 5,-0.7 -0.992 17.4-134.9-146.1 151.4 1.5 8.9 -0.6 35 35 A P T 45S+ 0 0 110 0, 0.0 -33,-0.1 0, 0.0 -1,-0.1 0.936 111.3 33.1 -69.7 -49.1 -0.3 5.5 -0.5 36 36 A A T 45S+ 0 0 79 1,-0.2 -2,-0.0 2,-0.1 0, 0.0 0.722 117.8 56.9 -80.1 -22.9 -3.8 6.9 -0.9 37 37 A C T 45S- 0 0 28 2,-0.1 -1,-0.2 68,-0.0 3,-0.1 0.799 87.8-156.3 -77.5 -30.4 -2.5 9.7 -3.1 38 38 A G T <5 + 0 0 31 -4,-1.4 2,-0.3 1,-0.2 25,-0.3 0.949 54.0 92.8 51.5 57.6 -0.9 7.3 -5.6 39 39 A A E < -A 34 0A 39 -5,-0.7 -5,-0.9 23,-0.1 2,-0.3 -0.970 60.8-134.7-164.2 172.9 1.6 9.9 -6.9 40 40 A V E -A 33 0A 45 21,-1.0 2,-0.7 -2,-0.3 -7,-0.2 -0.990 6.8-149.7-145.3 133.0 5.1 11.3 -6.5 41 41 A M E +A 32 0A 16 -9,-3.0 -9,-1.2 -2,-0.3 2,-0.5 -0.879 21.2 175.8-106.6 106.8 6.4 14.8 -6.5 42 42 A K E +AB 31 59A 73 -2,-0.7 17,-1.9 17,-0.6 2,-0.3 -0.945 5.1 165.6-115.0 121.0 10.0 15.1 -7.9 43 43 A L E -AB 30 58A 10 -13,-1.5 -13,-1.6 -2,-0.5 15,-0.3 -0.978 21.8-143.6-134.7 147.1 11.6 18.5 -8.2 44 44 A Q E -AB 29 57A 31 13,-2.0 13,-1.3 -2,-0.3 2,-0.3 -0.725 16.9-176.7-108.1 158.5 15.2 19.7 -8.8 45 45 A I E - B 0 56A 9 -17,-0.8 2,-0.4 11,-0.3 -17,-0.4 -0.967 16.6-147.0-149.2 163.0 17.1 22.7 -7.4 46 46 A K E - B 0 55A 23 9,-2.2 8,-2.7 -2,-0.3 9,-1.3 -0.940 15.4-175.1-140.1 115.2 20.4 24.5 -7.6 47 47 A V E - B 0 53A 0 -21,-2.1 6,-0.2 -2,-0.4 2,-0.1 -0.843 10.1-149.7-111.1 147.1 22.1 26.3 -4.7 48 48 A N - 0 0 51 4,-1.2 -1,-0.0 -2,-0.3 5,-0.0 -0.288 40.0 -83.5-100.7-172.2 25.3 28.4 -4.8 49 49 A D S S+ 0 0 155 1,-0.2 -1,-0.0 2,-0.1 -2,-0.0 0.942 127.1 54.3 -58.5 -50.6 28.0 29.1 -2.2 50 50 A E S S- 0 0 164 1,-0.1 -1,-0.2 2,-0.1 -3,-0.0 0.899 117.6-112.8 -50.9 -45.4 26.0 31.9 -0.7 51 51 A G + 0 0 8 1,-0.3 31,-1.0 30,-0.1 2,-0.4 0.680 69.8 130.1 114.6 31.1 23.0 29.6 -0.2 52 52 A I B -C 81 0B 68 29,-0.2 -4,-1.2 30,-0.1 2,-0.5 -0.922 62.0-109.5-118.7 142.5 20.4 31.0 -2.6 53 53 A I E +B 47 0A 3 27,-2.9 26,-0.7 -2,-0.4 -6,-0.2 -0.547 41.7 161.9 -71.1 119.1 18.3 29.1 -5.2 54 54 A E E + 0 0 110 -8,-2.7 2,-0.3 -2,-0.5 -1,-0.2 0.634 65.8 32.0-109.0 -24.2 19.5 30.1 -8.6 55 55 A D E -B 46 0A 33 -9,-1.3 -9,-2.2 22,-0.1 2,-0.4 -0.991 59.4-173.4-138.0 145.0 18.0 27.2 -10.6 56 56 A A E +B 45 0A 1 -2,-0.3 -11,-0.3 -11,-0.3 2,-0.2 -0.957 8.3 177.1-143.0 120.8 14.9 25.1 -10.2 57 57 A R E -B 44 0A 84 -13,-1.3 -13,-2.0 -2,-0.4 2,-0.3 -0.620 7.7-162.7-114.9 175.2 13.9 22.0 -12.2 58 58 A F E -B 43 0A 67 -15,-0.3 2,-0.3 -2,-0.2 -15,-0.2 -0.961 4.6-153.4-161.1 141.2 11.1 19.5 -12.2 59 59 A K E -B 42 0A 81 -17,-1.9 -17,-0.6 -2,-0.3 2,-0.2 -0.899 22.1-118.2-119.8 148.5 10.3 16.0 -13.5 60 60 A T + 0 0 82 -2,-0.3 2,-0.1 -43,-0.3 -19,-0.1 -0.581 38.9 155.5 -84.9 145.5 7.0 14.4 -14.4 61 61 A Y + 0 0 105 -2,-0.2 -21,-1.0 -21,-0.2 2,-0.2 -0.546 38.7 50.0-172.4 98.7 5.9 11.2 -12.6 62 62 A G S S- 0 0 44 -23,-0.2 2,-0.8 -2,-0.1 -1,-0.1 -0.452 76.9 -90.2 141.2 145.6 2.3 10.1 -12.2 63 63 A C S S+ 0 0 115 -25,-0.3 2,-0.3 -2,-0.2 -57,-0.0 -0.726 81.5 73.9 -85.6 110.2 -0.9 9.5 -14.1 64 64 A G S S- 0 0 58 -2,-0.8 3,-0.1 3,-0.0 -2,-0.1 -0.969 80.9 -51.1 169.9 178.9 -3.0 12.6 -14.2 65 65 A S S S- 0 0 109 -2,-0.3 2,-0.2 1,-0.2 0, 0.0 -0.197 80.2 -63.0 -70.8 166.3 -3.4 16.2 -15.5 66 66 A A - 0 0 105 1,-0.1 2,-0.6 2,-0.1 -1,-0.2 -0.308 56.2-133.1 -53.7 115.7 -0.7 18.8 -15.5 67 67 A I > - 0 0 96 1,-0.2 4,-1.0 -2,-0.2 3,-0.3 -0.641 24.8-178.0 -78.1 115.9 0.1 19.4 -11.8 68 68 A A H > S+ 0 0 42 -2,-0.6 4,-2.3 1,-0.2 5,-0.3 0.767 75.7 73.3 -82.8 -27.9 0.3 23.1 -11.2 69 69 A S H > S+ 0 0 3 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.793 104.0 42.0 -56.0 -28.3 1.2 22.7 -7.5 70 70 A S H > S+ 0 0 17 -3,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.894 112.6 49.7 -85.2 -46.0 4.6 21.6 -8.8 71 71 A S H X S+ 0 0 54 -4,-1.0 4,-1.3 1,-0.2 -2,-0.2 0.742 114.1 49.7 -65.1 -22.7 5.1 24.3 -11.5 72 72 A L H X S+ 0 0 7 -4,-2.3 4,-1.3 2,-0.2 -1,-0.2 0.921 109.3 46.9 -81.4 -49.1 4.1 26.9 -8.9 73 73 A V H X S+ 0 0 2 -4,-1.3 4,-1.9 -5,-0.3 -2,-0.2 0.774 112.2 54.8 -63.7 -26.2 6.5 25.8 -6.1 74 74 A T H X S+ 0 0 9 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.943 106.9 46.1 -72.8 -50.1 9.2 25.6 -8.7 75 75 A E H < S+ 0 0 130 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.721 114.2 52.9 -65.3 -20.6 8.8 29.2 -9.9 76 76 A W H < S+ 0 0 98 -4,-1.3 -1,-0.2 1,-0.1 -2,-0.2 0.905 108.3 45.8 -80.8 -45.7 8.7 30.3 -6.3 77 77 A V H >< S+ 0 0 5 -4,-1.9 3,-2.9 -5,-0.1 2,-1.2 0.778 87.4 103.0 -68.0 -26.7 11.9 28.6 -5.2 78 78 A K T 3< S+ 0 0 107 -4,-1.7 -24,-0.1 1,-0.3 3,-0.1 -0.416 101.1 5.2 -61.7 94.9 13.6 30.0 -8.2 79 79 A G T 3 S+ 0 0 52 -2,-1.2 -1,-0.3 -26,-0.7 2,-0.3 0.492 107.7 117.5 106.6 7.3 15.6 32.8 -6.7 80 80 A K < - 0 0 78 -3,-2.9 -27,-2.9 1,-0.1 -1,-0.4 -0.731 62.4-113.4-106.9 156.8 14.6 32.1 -3.1 81 81 A S B > -C 52 0B 26 -2,-0.3 4,-1.8 -29,-0.2 5,-0.2 -0.106 32.2-102.5 -77.1 180.0 16.9 31.1 -0.1 82 82 A L H > S+ 0 0 27 -31,-1.0 4,-1.9 2,-0.2 5,-0.1 0.917 122.2 41.9 -71.1 -44.9 16.9 27.8 1.7 83 83 A D H > S+ 0 0 110 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.900 112.3 55.4 -69.1 -42.0 15.0 29.0 4.7 84 84 A E H >> S+ 0 0 103 2,-0.2 4,-0.9 1,-0.2 3,-0.9 0.959 112.3 40.9 -55.2 -56.6 12.5 31.0 2.5 85 85 A A H >< S+ 0 0 1 -4,-1.8 3,-0.9 1,-0.3 -1,-0.2 0.902 115.5 51.1 -59.5 -43.2 11.5 28.0 0.4 86 86 A Q H 3< S+ 0 0 93 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.643 105.4 59.3 -69.7 -13.9 11.5 25.8 3.5 87 87 A A H << S+ 0 0 56 -4,-1.1 -1,-0.2 -3,-0.9 -2,-0.2 0.695 78.8 114.4 -86.4 -21.8 9.3 28.4 5.1 88 88 A I << - 0 0 32 -3,-0.9 2,-0.4 -4,-0.9 27,-0.1 -0.173 58.4-144.2 -51.2 139.4 6.6 28.1 2.4 89 89 A K >> - 0 0 125 1,-0.1 3,-2.3 23,-0.0 4,-1.0 -0.907 17.7-127.7-113.6 138.6 3.3 26.7 3.8 90 90 A N H 3> S+ 0 0 49 -2,-0.4 4,-2.5 1,-0.3 3,-0.3 0.833 107.9 70.7 -48.2 -35.3 0.9 24.4 1.9 91 91 A T H 3> S+ 0 0 69 1,-0.3 4,-2.0 2,-0.2 -1,-0.3 0.854 97.5 49.6 -51.5 -37.7 -1.8 26.9 2.7 92 92 A D H <> S+ 0 0 96 -3,-2.3 4,-1.1 1,-0.2 -1,-0.3 0.866 112.8 45.7 -70.5 -37.5 -0.1 29.3 0.2 93 93 A I H X S+ 0 0 2 -4,-1.0 4,-1.1 -3,-0.3 -2,-0.2 0.742 111.0 55.3 -76.9 -24.1 0.0 26.6 -2.5 94 94 A A H X>S+ 0 0 17 -4,-2.5 5,-1.3 -5,-0.2 4,-0.9 0.934 115.4 34.8 -73.7 -48.6 -3.6 25.6 -1.8 95 95 A E H <5S+ 0 0 142 -4,-2.0 -2,-0.2 3,-0.2 -1,-0.2 0.687 107.9 71.7 -78.9 -19.1 -5.1 29.0 -2.3 96 96 A E H <5S+ 0 0 85 -4,-1.1 -1,-0.2 -5,-0.2 -2,-0.2 0.930 123.1 8.5 -61.6 -47.3 -2.6 29.8 -5.0 97 97 A L H <5S- 0 0 64 -4,-1.1 -1,-0.2 -3,-0.1 -2,-0.2 0.365 100.5-125.8-113.8 -0.4 -4.2 27.4 -7.4 98 98 A E T <5 - 0 0 151 -4,-0.9 -3,-0.2 -5,-0.1 -4,-0.1 0.968 31.8-146.3 51.8 63.2 -7.3 26.7 -5.3 99 99 A L < - 0 0 37 -5,-1.3 5,-0.1 -6,-0.2 -1,-0.1 -0.133 21.7 -93.4 -56.9 154.1 -6.9 22.9 -5.4 100 100 A P - 0 0 73 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 -0.285 25.4-118.7 -69.8 154.6 -10.1 20.7 -5.4 101 101 A P S S+ 0 0 119 0, 0.0 3,-0.4 0, 0.0 -2,-0.1 0.565 99.1 88.1 -69.7 -8.0 -11.6 19.4 -2.2 102 102 A V S S- 0 0 130 1,-0.2 2,-0.1 2,-0.1 3,-0.1 0.973 113.9 -8.4 -54.3 -62.2 -11.0 15.9 -3.5 103 103 A K > + 0 0 84 -3,-0.5 3,-3.1 1,-0.1 -1,-0.2 -0.562 63.9 173.8-141.2 73.2 -7.5 15.6 -2.1 104 104 A I T >> S+ 0 0 74 -3,-0.4 3,-3.0 1,-0.3 4,-0.6 0.768 74.6 80.6 -50.2 -26.3 -6.3 18.9 -0.7 105 105 A H H >> S+ 0 0 82 1,-0.3 4,-1.5 2,-0.2 3,-0.5 0.756 72.9 77.5 -53.3 -24.5 -3.3 16.8 0.5 106 106 A C H <4 S+ 0 0 42 -3,-3.1 4,-0.4 1,-0.3 -1,-0.3 0.711 93.3 51.3 -59.5 -19.5 -2.0 17.2 -3.1 107 107 A S H <> S+ 0 0 0 -3,-3.0 4,-1.1 -4,-0.2 3,-0.3 0.786 102.4 57.3 -87.5 -31.6 -1.1 20.8 -2.0 108 108 A I H S+ 0 0 0 -4,-0.4 4,-1.2 -3,-0.3 -1,-0.2 0.916 112.5 34.4 -65.9 -44.6 4.0 20.5 -3.2 111 111 A E H X S+ 0 0 33 -4,-1.1 4,-1.0 2,-0.2 -1,-0.2 0.716 119.1 53.2 -82.3 -22.7 5.6 22.4 -0.3 112 112 A D H X S+ 0 0 74 -4,-1.4 4,-1.3 2,-0.2 -2,-0.2 0.775 106.2 53.1 -81.6 -28.6 6.9 19.2 1.2 113 113 A A H X S+ 0 0 0 -4,-2.1 4,-0.8 2,-0.2 -70,-0.2 0.914 106.6 50.6 -72.3 -44.7 8.6 18.1 -2.0 114 114 A I H >X S+ 0 0 3 -4,-1.2 4,-1.2 1,-0.2 3,-0.7 0.873 109.1 52.7 -61.2 -38.3 10.5 21.4 -2.4 115 115 A K H 3X S+ 0 0 78 -4,-1.0 4,-2.1 1,-0.2 5,-0.3 0.883 97.7 64.7 -65.3 -39.4 11.8 21.1 1.2 116 116 A A H 3X S+ 0 0 22 -4,-1.3 4,-0.6 1,-0.2 -87,-0.3 0.786 103.2 50.2 -54.5 -27.9 13.0 17.5 0.6 117 117 A A H X S+ 0 0 25 -4,-1.7 3,-1.8 1,-0.2 4,-0.9 0.950 104.7 51.9 -67.1 -50.7 21.6 19.9 -0.4 122 122 A K H 3X S+ 0 0 87 -4,-1.4 4,-0.6 1,-0.3 -1,-0.2 0.758 106.9 56.9 -57.7 -24.2 22.9 20.5 3.1 123 123 A S H 3> S+ 0 0 72 -4,-0.4 4,-0.8 1,-0.2 -1,-0.3 0.681 97.7 61.4 -80.6 -19.0 23.6 16.8 3.3 124 124 A K H << S+ 0 0 73 -3,-1.8 -1,-0.2 -4,-0.5 -2,-0.2 0.758 114.6 33.0 -77.5 -25.7 25.9 17.1 0.2 125 125 A R H < S+ 0 0 170 -4,-0.9 3,-0.2 -3,-0.2 -2,-0.2 0.480 107.8 69.9-106.0 -8.1 28.2 19.5 2.0 126 126 A E H < S+ 0 0 140 -4,-0.6 2,-0.5 1,-0.3 -2,-0.2 0.755 104.8 40.9 -80.0 -26.2 27.7 17.9 5.4 127 127 A A < 0 0 80 -4,-0.8 -1,-0.3 -5,-0.1 -4,-0.0 -0.872 360.0 360.0-128.4 99.2 29.6 14.8 4.4 128 128 A K 0 0 200 -2,-0.5 -3,-0.1 -3,-0.2 -2,-0.1 -0.326 360.0 360.0-169.7 360.0 32.7 15.4 2.3