==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 11-AUG-04 1U9Y . COMPND 2 MOLECULE: RIBOSE-PHOSPHATE PYROPHOSPHOKINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: METHANOCALDOCOCCUS JANNASCHII; . AUTHOR A.KADZIOLA,E.JOHANSSON,C.H.JEPSEN,J.MCGUIRE,S.LARSEN,B.HOVE- . 1096 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40917.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 802 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 195 17.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 36 3.3 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 . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 92 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 120 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 274 25.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.8 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 2 0 2 8 0 4 4 8 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 8 15 9 4 1 3 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 . 6 0 0 0 4 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 . 6 2 0 4 4 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 74 0, 0.0 2,-0.2 0, 0.0 49,-0.2 0.000 360.0 360.0 360.0 117.0 -18.8 20.1 31.8 2 2 A I E -a 50 0A 22 47,-1.7 49,-2.1 20,-0.1 2,-0.6 -0.588 360.0-130.0 -83.6 146.6 -20.1 23.7 32.0 3 3 A V E -ab 51 24A 1 20,-0.6 22,-1.2 -2,-0.2 2,-0.6 -0.879 18.1-158.0 -99.7 123.6 -17.7 26.5 31.2 4 4 A V E -ab 52 25A 0 47,-3.0 49,-2.2 -2,-0.6 2,-0.3 -0.903 12.3-138.5-106.4 116.1 -17.7 29.3 33.8 5 5 A S E -a 53 0A 3 -2,-0.6 2,-0.2 20,-0.5 49,-0.2 -0.529 7.9-151.5 -76.1 131.6 -16.4 32.7 32.6 6 6 A G > - 0 0 1 47,-1.9 3,-1.0 -2,-0.3 7,-0.2 -0.631 31.6-110.8 -91.8 159.7 -14.1 34.7 34.8 7 7 A S T 3 S+ 0 0 18 -2,-0.2 3,-0.4 1,-0.2 -1,-0.1 0.737 115.7 51.1 -65.6 -19.2 -14.4 38.5 34.3 8 8 A Q T 3 S+ 0 0 28 1,-0.2 -1,-0.2 47,-0.2 251,-0.2 0.535 113.1 39.9 -97.5 -5.1 -10.9 38.5 32.8 9 9 A S <> + 0 0 2 -3,-1.0 4,-2.7 44,-0.3 5,-0.2 -0.194 67.0 135.7-134.3 43.2 -11.2 35.8 30.2 10 10 A Q H > S+ 0 0 10 -3,-0.4 4,-1.1 1,-0.2 -1,-0.1 0.855 78.7 41.3 -61.9 -37.7 -14.7 36.3 28.8 11 11 A N H > S+ 0 0 12 2,-0.2 4,-2.4 1,-0.1 -1,-0.2 0.908 115.7 49.2 -77.3 -42.1 -13.7 35.9 25.1 12 12 A L H > S+ 0 0 2 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.913 110.3 51.0 -62.7 -43.0 -11.3 33.0 25.8 13 13 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.878 111.0 50.2 -60.7 -39.2 -14.0 31.1 27.8 14 14 A F H X S+ 0 0 29 -4,-1.1 4,-2.3 -5,-0.2 -2,-0.2 0.925 110.3 48.3 -64.0 -48.6 -16.4 31.6 25.0 15 15 A K H X S+ 0 0 73 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.869 113.8 48.1 -61.3 -38.5 -14.0 30.3 22.4 16 16 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.928 110.5 49.4 -69.0 -46.5 -13.3 27.3 24.6 17 17 A A H <>S+ 0 0 2 -4,-2.6 5,-2.9 1,-0.2 4,-0.2 0.896 109.7 53.3 -58.7 -41.0 -16.9 26.5 25.2 18 18 A K H ><5S+ 0 0 116 -4,-2.3 3,-0.7 3,-0.2 -1,-0.2 0.894 110.2 47.0 -61.5 -42.7 -17.5 26.8 21.5 19 19 A L H 3<5S+ 0 0 79 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.886 113.4 47.5 -66.8 -39.1 -14.8 24.2 20.8 20 20 A L T 3<5S- 0 0 39 -4,-2.6 -1,-0.3 -5,-0.1 -2,-0.2 0.457 110.4-129.3 -79.3 -0.0 -16.2 22.0 23.5 21 21 A N T < 5 + 0 0 149 -3,-0.7 2,-0.3 -5,-0.2 -3,-0.2 0.898 60.2 143.5 50.4 44.3 -19.5 22.5 21.9 22 22 A T < - 0 0 44 -5,-2.9 2,-0.3 -6,-0.1 -1,-0.2 -0.870 60.0-104.7-115.5 147.6 -20.9 23.4 25.3 23 23 A K - 0 0 159 -2,-0.3 -20,-0.6 -3,-0.1 2,-0.6 -0.539 40.8-120.9 -69.8 128.4 -23.5 26.1 26.3 24 24 A L E -b 3 0A 18 -2,-0.3 -20,-0.1 1049,-0.2 2,-0.1 -0.650 25.6-126.2 -78.6 116.8 -21.7 29.0 27.8 25 25 A T E -b 4 0A 8 -22,-1.2 2,-0.6 -2,-0.6 -20,-0.5 -0.374 19.8-120.9 -63.1 133.4 -23.0 29.6 31.4 26 26 A R - 0 0 34 -2,-0.1 16,-2.2 -22,-0.1 17,-1.0 -0.662 32.6-171.5 -78.4 118.8 -24.1 33.2 32.1 27 27 A V E -F 41 0B 5 -2,-0.6 2,-0.3 14,-0.2 14,-0.2 -0.954 15.0-140.9-119.1 119.5 -22.1 34.6 34.9 28 28 A E E +F 40 0B 33 12,-3.8 12,-1.6 -2,-0.5 2,-0.4 -0.606 24.7 177.2 -79.4 130.6 -23.0 37.9 36.5 29 29 A Y E +F 39 0B 27 -2,-0.3 1038,-0.7 10,-0.2 2,-0.3 -0.992 13.4 131.9-137.9 129.5 -20.0 40.1 37.4 30 30 A K E -F 38 0B 105 8,-2.0 8,-2.4 -2,-0.4 2,-0.4 -0.943 44.2-109.7-160.0 177.7 -20.1 43.6 38.9 31 31 A R E -F 37 0B 73 -2,-0.3 6,-0.2 6,-0.2 -2,-0.0 -0.959 23.3-132.6-121.7 138.4 -18.6 45.9 41.6 32 32 A F > - 0 0 73 4,-2.3 3,-1.2 -2,-0.4 6,-0.0 -0.296 43.0 -95.7 -76.3 171.3 -20.4 47.2 44.6 33 33 A P T 3 S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.877 131.7 62.2 -56.2 -30.9 -20.0 51.0 45.2 34 34 A D T 3 S- 0 0 31 1,-0.1 301,-0.2 479,-0.1 3,-0.1 0.823 116.8-119.7 -53.6 -41.5 -17.2 49.6 47.6 35 35 A N < + 0 0 83 -3,-1.2 2,-0.1 1,-0.4 -1,-0.1 0.447 65.9 146.7 101.8 13.3 -15.5 48.2 44.6 36 36 A E - 0 0 12 1,-0.1 -4,-2.3 299,-0.1 -1,-0.4 -0.504 54.7-102.6 -75.2 149.6 -15.9 44.8 46.1 37 37 A I E -F 31 0B 5 -6,-0.2 2,-0.5 -2,-0.1 -6,-0.2 -0.514 32.2-166.7 -78.3 140.0 -16.5 42.0 43.6 38 38 A Y E +F 30 0B 32 -8,-2.4 -8,-2.0 -2,-0.2 2,-0.3 -0.990 10.5 177.8-126.7 120.7 -19.9 40.5 43.1 39 39 A V E +F 29 0B 6 -2,-0.5 339,-0.5 -10,-0.2 2,-0.2 -0.877 3.9 176.7-121.7 157.2 -20.3 37.2 41.2 40 40 A R E -F 28 0B 43 -12,-1.6 -12,-3.8 -2,-0.3 2,-1.0 -0.800 29.7-138.2-165.7 120.5 -23.3 35.1 40.3 41 41 A I E -F 27 0B 1 335,-2.0 -14,-0.2 -2,-0.2 4,-0.1 -0.680 28.4-179.4 -76.9 103.1 -23.9 32.0 38.4 42 42 A V + 0 0 50 -16,-2.2 -1,-0.2 -2,-1.0 -15,-0.1 0.972 55.9 70.4 -72.6 -57.2 -27.1 33.0 36.6 43 43 A D S S- 0 0 52 -17,-1.0 2,-0.3 1,-0.1 -18,-0.0 -0.198 96.0-100.6 -59.6 153.9 -28.0 29.9 34.6 44 44 A E - 0 0 177 1,-0.0 2,-0.7 331,-0.0 -1,-0.1 -0.593 33.2-137.5 -79.9 138.1 -29.1 26.9 36.5 45 45 A I + 0 0 21 -2,-0.3 -1,-0.0 1,-0.2 331,-0.0 -0.868 39.0 152.1-105.3 114.1 -26.4 24.3 37.1 46 46 A N + 0 0 151 -2,-0.7 -1,-0.2 31,-0.0 -2,-0.0 0.859 58.0 77.9 -97.1 -57.8 -27.3 20.6 36.6 47 47 A D S S- 0 0 59 1,-0.1 3,-0.0 2,-0.1 31,-0.0 -0.037 71.0-146.8 -48.0 154.3 -23.9 19.2 35.6 48 48 A D S S+ 0 0 68 30,-0.1 32,-2.1 1,-0.1 31,-1.8 0.082 74.4 75.4-118.4 24.6 -21.5 18.7 38.6 49 49 A E E + c 0 80A 80 30,-0.2 -47,-1.7 29,-0.2 2,-0.3 -0.963 58.4 176.8-137.4 116.2 -18.2 19.5 36.8 50 50 A A E -ac 2 81A 2 30,-2.2 32,-2.3 -2,-0.4 2,-0.5 -0.861 20.9-148.1-121.4 156.2 -17.3 23.1 35.9 51 51 A V E -ac 3 82A 5 -49,-2.1 -47,-3.0 -2,-0.3 2,-0.5 -0.973 11.5-155.4-124.8 113.3 -14.3 24.7 34.4 52 52 A I E -ac 4 83A 0 30,-2.6 32,-3.9 -2,-0.5 2,-0.6 -0.780 7.0-168.6 -89.3 127.2 -13.4 28.2 35.5 53 53 A I E +ac 5 84A 0 -49,-2.2 -47,-1.9 -2,-0.5 -44,-0.3 -0.907 27.7 141.1-119.2 101.1 -11.4 30.2 32.9 54 54 A N - 0 0 0 30,-2.2 -47,-0.1 -2,-0.6 12,-0.1 -0.859 33.4-154.9-147.0 105.6 -10.1 33.3 34.4 55 55 A T - 0 0 6 -2,-0.3 3,-0.2 30,-0.2 -47,-0.2 -0.301 18.4-127.0 -75.0 165.2 -6.6 34.7 33.6 56 56 A Q + 0 0 0 31,-1.8 3,-0.3 1,-0.2 -1,-0.1 -0.303 58.1 131.5-115.9 51.7 -4.8 36.9 36.1 57 57 A K S S+ 0 0 57 1,-0.3 2,-1.3 200,-0.2 -1,-0.2 0.947 87.6 45.0 -62.3 -47.6 -3.7 40.2 34.4 58 58 A N S > S- 0 0 85 -3,-0.2 4,-2.1 1,-0.2 -1,-0.3 -0.791 93.6-165.7 -95.6 88.9 -5.2 42.0 37.4 59 59 A Q H > S+ 0 0 5 -2,-1.3 4,-1.9 -3,-0.3 -1,-0.2 0.873 73.4 38.9 -43.5 -67.6 -3.6 39.6 39.9 60 60 A N H > S+ 0 0 5 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.794 115.4 54.3 -62.9 -29.0 -5.3 40.2 43.2 61 61 A D H > S+ 0 0 37 -3,-0.3 4,-2.8 2,-0.2 -1,-0.2 0.907 108.2 49.5 -70.3 -41.6 -8.7 40.6 41.6 62 62 A A H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.865 110.0 51.4 -64.1 -38.9 -8.5 37.3 39.8 63 63 A I H X S+ 0 0 3 -4,-1.9 4,-2.1 -5,-0.2 -2,-0.2 0.951 115.1 40.3 -65.3 -49.7 -7.5 35.5 43.0 64 64 A V H X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.917 114.4 52.1 -67.9 -41.7 -10.4 36.9 45.0 65 65 A E H X S+ 0 0 1 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.880 110.7 49.3 -61.1 -37.2 -12.9 36.5 42.1 66 66 A T H X S+ 0 0 0 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.917 109.2 51.6 -67.5 -43.6 -11.8 32.9 41.7 67 67 A I H X S+ 0 0 4 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.913 112.6 46.2 -58.5 -45.8 -12.2 32.2 45.4 68 68 A L H X S+ 0 0 4 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.893 110.9 52.0 -65.5 -42.0 -15.8 33.6 45.4 69 69 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.874 107.5 52.4 -63.1 -38.1 -16.7 31.7 42.2 70 70 A C H X S+ 0 0 3 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.915 109.2 49.4 -64.4 -42.8 -15.6 28.4 43.7 71 71 A D H X S+ 0 0 12 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.927 111.6 49.8 -60.7 -44.6 -17.7 29.0 46.8 72 72 A A H < S+ 0 0 1 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.869 112.6 46.8 -62.5 -39.0 -20.7 29.8 44.5 73 73 A L H ><>S+ 0 0 0 -4,-2.3 3,-1.7 1,-0.2 5,-1.6 0.937 112.2 48.0 -70.9 -46.8 -20.2 26.6 42.5 74 74 A R H ><5S+ 0 0 85 -4,-2.8 3,-2.2 1,-0.3 -2,-0.2 0.924 106.4 58.2 -58.3 -45.6 -19.8 24.3 45.5 75 75 A D T 3<5S+ 0 0 57 -4,-2.3 -1,-0.3 1,-0.3 301,-0.2 0.358 106.9 52.1 -67.5 8.3 -22.9 25.8 47.1 76 76 A E T < 5S- 0 0 49 -3,-1.7 -1,-0.3 2,-0.1 -2,-0.2 0.170 126.8 -90.6-130.6 16.3 -24.7 24.7 44.0 77 77 A G T < 5 + 0 0 35 -3,-2.2 -3,-0.2 1,-0.3 -2,-0.1 0.133 69.8 150.0 100.1 -21.1 -23.7 21.1 43.8 78 78 A V < - 0 0 4 -5,-1.6 -1,-0.3 1,-0.2 -29,-0.2 -0.265 21.3-175.1 -54.1 120.1 -20.6 21.2 41.6 79 79 A K + 0 0 138 -31,-1.8 2,-0.4 1,-0.2 -30,-0.2 0.801 68.8 36.7 -86.5 -34.0 -18.4 18.2 42.7 80 80 A K E -c 49 0A 78 -32,-2.1 -30,-2.2 2,-0.0 2,-0.5 -0.983 62.8-174.4-127.7 125.0 -15.3 18.9 40.5 81 81 A I E -c 50 0A 0 -2,-0.4 36,-2.4 -32,-0.2 37,-1.1 -0.969 4.3-167.0-119.8 122.4 -13.9 22.4 39.7 82 82 A T E -cd 51 118A 11 -32,-2.3 -30,-2.6 -2,-0.5 2,-0.6 -0.926 11.5-149.4-107.8 128.4 -11.0 22.8 37.2 83 83 A L E -cd 52 119A 0 35,-3.3 37,-3.3 -2,-0.5 2,-0.7 -0.877 8.5-167.6-102.6 122.5 -9.3 26.2 37.2 84 84 A V E +cd 53 120A 0 -32,-3.9 -30,-2.2 -2,-0.6 37,-0.2 -0.930 10.4 173.5-107.7 109.7 -7.8 27.5 33.9 85 85 A A - 0 0 0 35,-2.8 37,-0.5 -2,-0.7 -30,-0.2 -0.828 11.5-169.0-116.0 86.6 -5.6 30.5 34.6 86 86 A P S S+ 0 0 0 0, 0.0 36,-1.8 0, 0.0 2,-0.6 0.900 86.0 30.4 -40.1 -56.4 -4.0 31.1 31.2 87 87 A Y S S- 0 0 19 170,-0.5 -31,-1.8 34,-0.1 2,-0.6 -0.954 85.2-157.8-107.6 119.8 -1.6 33.6 32.8 88 88 A L > - 0 0 15 -2,-0.6 3,-0.5 34,-0.3 2,-0.1 -0.893 10.6-146.9-101.9 123.2 -0.9 32.6 36.4 89 89 A A T 3 S+ 0 0 1 -2,-0.6 -32,-0.1 1,-0.2 -31,-0.0 -0.360 73.1 25.3 -84.3 165.5 0.3 35.5 38.6 90 90 A Y T 3 S+ 0 0 2 1,-0.1 15,-0.2 -2,-0.1 -1,-0.2 0.674 92.8 104.4 56.4 21.1 2.7 35.4 41.6 91 91 A A < + 0 0 9 -3,-0.5 35,-0.6 1,-0.1 38,-0.2 0.183 40.5 101.7-115.1 16.4 4.3 32.3 40.1 92 92 A R S S+ 0 0 131 33,-0.1 2,-0.3 32,-0.1 -1,-0.1 0.881 75.2 58.5 -69.5 -37.1 7.5 33.8 38.7 93 93 A Q - 0 0 59 -3,-0.1 12,-0.3 1,-0.1 33,-0.1 -0.694 54.6-161.8-105.9 152.5 9.8 32.6 41.5 94 94 A D S S- 0 0 32 -2,-0.3 2,-0.2 1,-0.1 -1,-0.1 0.723 75.3 -13.4 -92.5 -29.8 10.7 29.2 43.0 95 95 A K S S- 0 0 119 7,-0.1 2,-0.2 10,-0.0 9,-0.1 -0.831 86.5 -53.7-155.7-167.8 12.1 30.4 46.3 96 96 A K - 0 0 70 -2,-0.2 7,-0.1 1,-0.1 -2,-0.0 -0.590 24.5-170.9 -85.3 144.8 13.3 33.3 48.4 97 97 A F S S+ 0 0 127 1,-0.3 -1,-0.1 -2,-0.2 0, 0.0 0.218 79.9 23.9-113.2 7.5 16.0 35.6 47.2 98 98 A N S > S- 0 0 75 4,-0.1 3,-1.3 0, 0.0 -1,-0.3 -0.947 90.5 -96.8-167.5 147.9 16.3 37.3 50.7 99 99 A P T 3 S+ 0 0 91 0, 0.0 3,-0.1 0, 0.0 253,-0.1 -0.388 108.7 34.7 -68.8 151.5 15.5 36.3 54.2 100 100 A G T 3 S+ 0 0 0 1,-0.3 217,-2.6 251,-0.2 2,-0.1 0.373 94.2 121.0 86.0 -6.2 12.2 37.6 55.5 101 101 A E B < -G 316 0C 9 -3,-1.3 -1,-0.3 215,-0.2 2,-0.3 -0.320 56.2-130.2 -84.9 172.2 10.6 37.1 52.0 102 102 A A - 0 0 16 213,-0.5 2,-0.7 -3,-0.1 3,-0.1 -0.738 12.6-127.8-116.0 164.8 7.7 34.9 51.1 103 103 A I >> - 0 0 16 -2,-0.3 4,-1.8 1,-0.2 3,-0.8 -0.875 28.3-167.3-113.4 90.6 7.3 32.3 48.4 104 104 A S H 3> S+ 0 0 26 -2,-0.7 4,-2.1 1,-0.3 5,-0.2 0.833 82.1 50.3 -49.0 -45.5 4.1 33.7 46.9 105 105 A I H 3> S+ 0 0 0 -12,-0.3 4,-2.2 -15,-0.2 -1,-0.3 0.822 108.1 56.0 -67.5 -28.4 3.3 30.8 44.7 106 106 A R H <> S+ 0 0 43 -3,-0.8 4,-1.4 2,-0.2 -2,-0.2 0.946 109.0 45.4 -66.0 -48.3 3.7 28.5 47.7 107 107 A A H X S+ 0 0 8 -4,-1.8 4,-0.9 1,-0.2 -2,-0.2 0.859 117.6 43.9 -63.1 -38.5 1.2 30.4 49.7 108 108 A L H X S+ 0 0 2 -4,-2.1 4,-2.8 -5,-0.2 -1,-0.2 0.825 104.2 62.4 -78.5 -31.7 -1.3 30.6 46.8 109 109 A A H X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.2 25,-0.3 0.879 100.8 56.4 -60.1 -36.1 -0.8 26.9 45.8 110 110 A K H X S+ 0 0 116 -4,-1.4 4,-0.6 2,-0.2 -1,-0.2 0.901 109.5 43.9 -61.6 -42.6 -2.2 26.1 49.3 111 111 A I H >X S+ 0 0 7 -4,-0.9 4,-2.0 2,-0.2 3,-0.8 0.920 114.3 49.7 -69.3 -43.7 -5.3 28.0 48.6 112 112 A Y H 3X S+ 0 0 4 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.914 106.1 55.5 -60.1 -44.7 -5.7 26.6 45.1 113 113 A S H 3< S+ 0 0 22 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.694 112.6 45.4 -62.1 -19.0 -5.3 23.0 46.3 114 114 A N H << S+ 0 0 92 -3,-0.8 -1,-0.2 -4,-0.6 -2,-0.2 0.794 119.1 35.8 -95.9 -33.9 -8.1 23.6 48.7 115 115 A I H < S+ 0 0 23 -4,-2.0 2,-0.3 -5,-0.1 -2,-0.2 0.700 118.2 39.3 -97.1 -19.1 -10.7 25.4 46.4 116 116 A V < - 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