==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 25-MAR-10 3MBI . COMPND 2 MOLECULE: RIBOSE-PHOSPHATE PYROPHOSPHOKINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOPLASMA VOLCANIUM; . AUTHOR L.T.CHERNEY,M.M.CHERNEY,C.R.GAREN,M.N.G.JAMES . 1144 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44191.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 829 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 209 18.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 4.2 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 . 8 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 103 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 126 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 271 23.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.0 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 4 0 4 1 3 12 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 3 17 8 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 PARALLEL BRIDGES PER LADDER . 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 8 0 0 0 8 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 S 0 0 116 0, 0.0 49,-0.1 0, 0.0 286,-0.0 0.000 360.0 360.0 360.0 16.8 46.8 -30.5 28.0 2 0 A G - 0 0 34 47,-0.2 49,-2.6 1,-0.0 2,-0.3 -0.338 360.0-173.1 -62.4 131.9 44.6 -29.3 30.9 3 1 A M E -a 51 0A 31 47,-0.2 2,-0.4 -2,-0.0 49,-0.2 -0.959 19.6-160.6-129.4 148.2 42.4 -26.4 29.9 4 2 A K E -a 52 0A 34 47,-2.3 49,-2.6 -2,-0.3 2,-0.8 -0.995 10.5-153.5-124.1 127.2 40.0 -24.0 31.6 5 3 A I E -a 53 0A 0 20,-0.5 22,-3.4 -2,-0.4 2,-0.5 -0.877 11.4-159.0-100.9 107.4 37.4 -22.1 29.6 6 4 A I E -ab 54 27A 0 47,-2.5 49,-3.1 -2,-0.8 2,-0.7 -0.737 2.7-155.4 -87.3 126.6 36.5 -18.8 31.3 7 5 A A E -a 55 0A 1 20,-2.8 49,-0.2 -2,-0.5 5,-0.1 -0.881 6.3-159.2-106.9 106.7 33.1 -17.4 30.2 8 6 A L > - 0 0 2 47,-2.7 3,-2.2 -2,-0.7 7,-0.1 -0.379 37.2 -96.7 -77.7 164.4 32.8 -13.7 30.7 9 7 A R G > S+ 0 0 140 1,-0.3 3,-0.7 2,-0.2 -1,-0.1 0.809 120.9 54.5 -54.8 -36.3 29.3 -12.1 30.9 10 8 A S G 3 S+ 0 0 24 1,-0.2 257,-0.5 47,-0.2 -1,-0.3 0.669 113.7 41.1 -69.5 -16.5 29.1 -11.1 27.2 11 9 A S G <> + 0 0 5 -3,-2.2 4,-2.6 44,-0.3 5,-0.2 0.026 64.9 123.5-130.8 29.0 29.8 -14.6 26.0 12 10 A L H <> S+ 0 0 60 -3,-0.7 4,-2.1 1,-0.2 5,-0.2 0.884 79.2 50.3 -61.3 -40.5 28.0 -17.3 28.0 13 11 A K H > S+ 0 0 42 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.959 117.2 36.7 -65.1 -55.1 26.2 -18.8 25.0 14 12 A L H > S+ 0 0 1 250,-0.4 4,-2.2 1,-0.2 -2,-0.2 0.903 116.5 54.4 -65.4 -40.7 29.2 -19.3 22.8 15 13 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.878 107.9 50.1 -62.0 -38.1 31.5 -20.2 25.7 16 14 A A H X S+ 0 0 46 -4,-2.1 4,-2.6 -5,-0.2 -1,-0.2 0.901 110.4 49.1 -66.9 -42.5 29.1 -23.0 26.8 17 15 A R H X S+ 0 0 86 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.868 113.0 48.2 -64.2 -38.1 29.0 -24.4 23.3 18 16 A I H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.922 111.8 48.7 -66.7 -47.1 32.8 -24.4 23.2 19 17 A A H <>S+ 0 0 0 -4,-2.5 5,-2.9 1,-0.2 -2,-0.2 0.919 111.8 49.4 -61.3 -44.9 33.1 -26.0 26.6 20 18 A E H ><5S+ 0 0 153 -4,-2.6 3,-2.0 1,-0.2 -1,-0.2 0.940 109.4 50.8 -58.0 -50.8 30.7 -28.7 25.7 21 19 A E H 3<5S+ 0 0 77 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.854 114.2 45.8 -55.8 -34.8 32.4 -29.5 22.4 22 20 A L T 3<5S- 0 0 27 -4,-1.8 -1,-0.3 2,-0.1 -2,-0.2 0.298 113.8-119.2 -93.5 5.7 35.7 -29.8 24.3 23 21 A K T < 5S+ 0 0 196 -3,-2.0 2,-0.3 1,-0.2 -3,-0.2 0.872 74.5 114.2 58.7 41.6 34.1 -31.9 27.1 24 22 A T < - 0 0 37 -5,-2.9 -1,-0.2 -6,-0.1 -2,-0.1 -0.870 67.7-108.3-133.8 170.2 34.9 -29.4 29.8 25 23 A E - 0 0 155 -2,-0.3 -20,-0.5 -3,-0.1 -9,-0.1 -0.882 34.1-117.2-103.1 129.5 32.9 -27.1 32.2 26 24 A P - 0 0 35 0, 0.0 2,-0.5 0, 0.0 -20,-0.2 -0.321 24.5-137.1 -60.4 141.8 32.9 -23.4 31.7 27 25 A V B -b 6 0A 7 -22,-3.4 -20,-2.8 18,-0.0 -23,-0.0 -0.913 20.9-172.0-104.2 122.6 34.4 -21.3 34.5 28 26 A M - 0 0 100 -2,-0.5 17,-0.2 -22,-0.2 2,-0.1 -0.937 20.9-123.4-113.0 140.1 32.5 -18.2 35.5 29 27 A P - 0 0 11 0, 0.0 2,-0.5 0, 0.0 14,-0.2 -0.481 24.4-113.8 -72.8 146.5 33.8 -15.6 38.0 30 28 A D E +F 42 0B 71 12,-2.6 12,-2.0 -2,-0.1 2,-0.3 -0.747 56.0 179.6 -68.4 131.0 31.8 -14.7 41.1 31 29 A E E +F 41 0B 32 -2,-0.5 2,-0.3 10,-0.2 10,-0.2 -0.998 19.6 145.2-149.2 141.6 31.0 -11.1 40.1 32 30 A R E -F 40 0B 92 8,-2.1 8,-3.0 -2,-0.3 2,-0.5 -0.978 41.8-104.6-162.6 165.6 29.2 -8.0 41.3 33 31 A R E -F 39 0B 99 -2,-0.3 6,-0.2 6,-0.2 5,-0.1 -0.884 31.9-130.5 -97.6 131.2 29.3 -4.3 41.4 34 32 A F > - 0 0 40 4,-2.7 3,-2.1 -2,-0.5 6,-0.0 -0.300 38.0 -97.8 -64.4 163.9 30.4 -2.5 44.6 35 33 A P T 3 S+ 0 0 29 0, 0.0 786,-0.2 0, 0.0 -1,-0.1 0.808 126.2 55.7 -58.9 -30.1 27.9 0.2 45.7 36 34 A D T 3 S- 0 0 17 784,-0.1 -2,-0.0 2,-0.0 597,-0.0 0.395 124.2-104.3 -84.7 2.4 30.1 2.9 44.1 37 35 A G S < S+ 0 0 29 -3,-2.1 598,-0.2 1,-0.3 2,-0.1 0.449 73.1 142.8 91.6 0.5 29.9 1.0 40.8 38 36 A E - 0 0 4 596,-0.1 -4,-2.7 1,-0.1 2,-0.4 -0.400 53.3-110.4 -68.9 153.0 33.4 -0.5 40.8 39 37 A L E -F 33 0B 2 -6,-0.2 2,-0.4 -2,-0.1 -6,-0.2 -0.733 31.1-171.2 -91.2 131.5 33.7 -4.0 39.4 40 38 A Y E +F 32 0B 8 -8,-3.0 -8,-2.1 -2,-0.4 2,-0.3 -0.962 12.0 162.0-114.8 137.5 34.4 -7.0 41.6 41 39 A L E -F 31 0B 0 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.985 12.8-171.0-146.6 160.6 35.2 -10.5 40.4 42 40 A R E -F 30 0B 29 -12,-2.0 -12,-2.6 -2,-0.3 2,-0.8 -0.973 16.2-148.3-151.9 134.1 36.8 -13.7 41.8 43 41 A Y + 0 0 0 632,-2.0 4,-0.2 -2,-0.3 633,-0.0 -0.887 17.1 174.1-104.7 102.0 37.9 -17.0 40.4 44 42 A D + 0 0 107 -2,-0.8 -1,-0.1 2,-0.1 2,-0.1 0.708 54.3 99.6 -75.1 -24.2 37.5 -19.7 43.0 45 43 A E S S- 0 0 80 -17,-0.2 2,-0.9 -3,-0.1 -2,-0.1 -0.442 85.7-116.9 -63.1 133.9 38.4 -22.4 40.4 46 44 A D + 0 0 96 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.1 -0.649 35.1 178.4 -76.7 106.4 42.1 -23.4 40.8 47 45 A L > + 0 0 0 -2,-0.9 3,-1.8 -4,-0.2 33,-0.4 0.441 30.3 136.3 -90.2 -1.4 43.6 -22.3 37.5 48 46 A T T 3 S+ 0 0 63 1,-0.2 31,-0.3 31,-0.1 3,-0.1 -0.195 75.0 1.4 -51.6 132.0 47.1 -23.5 38.4 49 47 A G T 3 S+ 0 0 46 29,-3.0 2,-0.3 1,-0.2 -1,-0.2 0.431 104.2 117.5 76.3 0.8 49.0 -25.3 35.7 50 48 A H S < S- 0 0 52 -3,-1.8 30,-2.2 -49,-0.1 31,-1.2 -0.701 71.4-114.6-102.8 151.5 46.2 -25.0 33.1 51 49 A N E -ac 3 81A 12 -49,-2.6 -47,-2.3 -2,-0.3 2,-0.4 -0.767 41.0-148.0 -75.0 121.3 46.0 -23.3 29.7 52 50 A I E -ac 4 82A 0 29,-2.5 31,-2.1 -2,-0.6 2,-0.5 -0.795 15.7-168.2-102.2 134.2 43.5 -20.6 30.3 53 51 A F E -ac 5 83A 0 -49,-2.6 -47,-2.5 -2,-0.4 2,-0.6 -0.952 7.6-159.6-124.4 109.7 41.1 -19.4 27.6 54 52 A I E -ac 6 84A 0 29,-2.5 31,-3.1 -2,-0.5 2,-0.7 -0.797 5.6-163.0 -94.2 118.9 39.2 -16.3 28.4 55 53 A I E +ac 7 85A 0 -49,-3.1 -47,-2.7 -2,-0.6 -44,-0.3 -0.872 34.7 116.2-108.3 109.8 36.1 -15.8 26.3 56 54 A G - 0 0 0 29,-1.8 2,-0.1 -2,-0.7 -47,-0.1 -0.929 56.0-114.6-168.4 145.2 34.6 -12.3 26.3 57 55 A N - 0 0 3 -2,-0.3 32,-0.2 29,-0.2 10,-0.2 -0.329 18.3-150.7 -77.0 165.0 33.8 -9.5 23.9 58 56 A T + 0 0 1 30,-1.7 31,-0.1 28,-0.1 -1,-0.1 -0.116 64.2 92.9-134.4 38.3 35.6 -6.1 24.3 59 57 A H + 0 0 26 31,-0.2 2,-0.2 29,-0.1 32,-0.1 0.792 69.3 65.1-105.6 -33.7 33.3 -3.4 23.1 60 58 A S S > S- 0 0 36 1,-0.1 4,-2.3 552,-0.1 5,-0.2 -0.511 86.0-115.1 -88.3 159.9 31.3 -2.0 26.0 61 59 A D H > S+ 0 0 23 550,-0.2 4,-2.2 1,-0.2 5,-0.2 0.921 118.9 48.4 -56.6 -42.8 32.9 -0.2 28.9 62 60 A A H > S+ 0 0 40 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.876 107.8 54.0 -66.9 -39.6 31.8 -3.1 31.2 63 61 A E H > S+ 0 0 28 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.912 109.8 48.6 -57.8 -45.9 33.1 -5.7 28.9 64 62 A V H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.930 111.6 47.8 -61.8 -48.2 36.5 -4.0 28.9 65 63 A M H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 5,-0.3 0.891 111.0 52.0 -61.4 -38.0 36.6 -3.7 32.7 66 64 A E H X S+ 0 0 6 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.916 112.4 45.7 -67.0 -40.7 35.6 -7.4 33.1 67 65 A M H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.952 114.4 47.1 -62.7 -50.6 38.4 -8.4 30.8 68 66 A I H X S+ 0 0 0 -4,-2.9 4,-1.1 1,-0.2 -2,-0.2 0.939 115.0 45.0 -60.8 -46.8 41.0 -6.2 32.4 69 67 A L H X S+ 0 0 0 -4,-2.8 4,-2.7 -5,-0.2 3,-0.4 0.889 110.5 55.0 -68.1 -33.8 40.1 -7.3 35.9 70 68 A T H X S+ 0 0 0 -4,-2.0 4,-2.1 -5,-0.3 -1,-0.2 0.918 103.5 56.4 -60.0 -40.8 40.0 -10.9 34.8 71 69 A L H < S+ 0 0 2 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.767 112.1 42.4 -66.7 -23.5 43.6 -10.5 33.5 72 70 A S H >< S+ 0 0 0 -4,-1.1 3,-1.5 -3,-0.4 4,-0.2 0.901 110.4 55.7 -81.2 -46.8 44.6 -9.4 37.0 73 71 A A H >< S+ 0 0 0 -4,-2.7 3,-1.5 1,-0.3 602,-0.2 0.846 102.8 54.0 -57.4 -39.1 42.7 -12.0 38.9 74 72 A I G >< S+ 0 0 3 -4,-2.1 3,-1.7 1,-0.3 5,-0.3 0.629 87.9 79.0 -78.0 -9.5 44.2 -15.0 37.2 75 73 A Q G < S+ 0 0 89 -3,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.600 77.4 76.2 -69.3 -10.1 47.7 -13.8 38.0 76 74 A D G < S+ 0 0 52 -3,-1.5 2,-0.4 -4,-0.2 -1,-0.3 0.631 93.7 59.5 -73.4 -13.6 46.9 -15.3 41.5 77 75 A Y S < S- 0 0 26 -3,-1.7 2,-1.9 -4,-0.1 -31,-0.0 -0.910 88.9-121.4-117.0 145.0 47.5 -18.7 39.9 78 76 A R - 0 0 225 -2,-0.4 -29,-3.0 2,-0.0 -3,-0.1 -0.610 46.8-174.4 -79.8 81.2 50.6 -20.1 38.2 79 77 A T - 0 0 38 -2,-1.9 -28,-0.2 -5,-0.3 -31,-0.1 -0.326 32.9-130.3 -75.5 160.0 48.8 -20.8 34.9 80 78 A K S S- 0 0 140 -30,-2.2 2,-0.3 -33,-0.4 -29,-0.2 0.905 84.7 -21.9 -75.6 -41.6 50.4 -22.6 32.0 81 79 A S E -c 51 0A 15 -31,-1.2 -29,-2.5 2,-0.0 2,-0.4 -0.975 55.7-134.5-160.8 161.5 49.3 -19.9 29.6 82 80 A V E -c 52 0A 11 -2,-0.3 36,-3.5 -31,-0.2 37,-1.0 -0.992 23.4-177.3-127.6 122.4 46.7 -17.1 29.2 83 81 A N E -cd 53 119A 5 -31,-2.1 -29,-2.5 -2,-0.4 2,-0.5 -0.971 14.2-149.0-130.0 115.8 44.9 -16.9 25.9 84 82 A I E -cd 54 120A 0 35,-2.8 37,-1.6 -2,-0.5 2,-0.5 -0.724 12.3-176.0 -86.4 129.0 42.3 -14.2 25.2 85 83 A I E +cd 55 121A 0 -31,-3.1 -29,-1.8 -2,-0.5 37,-0.2 -0.929 2.5 179.4-123.5 106.1 39.5 -15.0 22.8 86 84 A A E - d 0 122A 0 35,-2.6 37,-0.5 -2,-0.5 -29,-0.2 -0.877 11.5-164.4-106.0 97.5 37.3 -12.0 22.2 87 85 A P S S+ 0 0 0 0, 0.0 36,-1.6 0, 0.0 2,-0.5 0.905 86.4 29.8 -55.5 -47.5 34.7 -13.2 19.8 88 86 A Y S S- 0 0 4 177,-0.4 -30,-1.7 34,-0.1 2,-0.7 -0.971 87.1-147.9-107.3 119.0 33.7 -9.6 18.9 89 87 A Y > - 0 0 4 -2,-0.5 3,-0.9 34,-0.3 37,-0.3 -0.790 14.7-138.6 -91.6 115.9 36.7 -7.3 19.2 90 88 A G T 3 S+ 0 0 2 -2,-0.7 -31,-0.2 1,-0.2 -30,-0.0 -0.263 79.2 23.2 -70.2 156.0 35.7 -3.8 20.3 91 89 A Y T > S+ 0 0 1 1,-0.1 3,-1.5 -32,-0.1 15,-0.5 0.535 76.6 130.4 66.5 11.0 37.2 -0.6 18.9 92 90 A A T < + 0 0 2 -3,-0.9 3,-0.3 1,-0.3 38,-0.2 0.662 68.1 60.2 -67.3 -15.6 38.2 -2.4 15.7 93 91 A R T 3 S+ 0 0 61 1,-0.2 2,-0.6 33,-0.1 -1,-0.3 0.615 97.4 60.1 -86.4 -14.8 36.5 0.4 13.7 94 92 A Q < + 0 0 12 -3,-1.5 12,-2.1 1,-0.1 13,-0.4 -0.599 63.7 137.3-109.6 69.0 38.9 3.0 15.3 95 93 A H S S+ 0 0 11 -2,-0.6 2,-0.3 -3,-0.3 -1,-0.1 0.306 70.4 11.0 -98.9 5.6 42.1 1.4 14.0 96 94 A Q S S- 0 0 72 7,-0.2 2,-0.4 -3,-0.1 9,-0.2 -0.949 90.9 -81.2-163.1 174.3 43.8 4.7 13.0 97 95 A R + 0 0 55 -2,-0.3 3,-0.1 1,-0.1 7,-0.1 -0.769 32.1 178.7 -88.1 133.9 43.4 8.4 13.4 98 96 A Y S S+ 0 0 119 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.578 76.0 21.8-104.4 -18.1 40.9 10.0 11.0 99 97 A K S > S- 0 0 118 0, 0.0 3,-1.4 0, 0.0 -1,-0.3 -0.968 100.5 -83.7-142.6 153.4 41.3 13.5 12.5 100 98 A N T 3 S+ 0 0 119 -2,-0.3 -2,-0.1 1,-0.2 551,-0.0 -0.289 112.7 22.5 -56.4 141.6 44.1 15.1 14.5 101 99 A G T 3 S+ 0 0 0 1,-0.3 516,-2.1 546,-0.2 -1,-0.2 0.564 88.9 131.5 79.4 8.3 44.0 14.4 18.2 102 100 A E < - 0 0 7 -3,-1.4 -1,-0.3 514,-0.2 514,-0.2 -0.623 58.9-112.2 -84.2 154.4 41.8 11.2 18.0 103 101 A P - 0 0 1 0, 0.0 2,-0.9 0, 0.0 -7,-0.2 -0.477 9.9-134.9 -73.9 152.7 42.8 8.0 19.8 104 102 A I >> - 0 0 16 1,-0.2 4,-1.6 -2,-0.1 3,-1.1 -0.819 36.0-177.5 -98.0 82.1 43.8 4.9 17.9 105 103 A S H 3> S+ 0 0 2 -2,-0.9 4,-2.0 1,-0.3 5,-0.3 0.857 72.4 51.5 -56.4 -42.9 41.5 3.1 20.3 106 104 A S H 3> S+ 0 0 0 -12,-2.1 4,-1.6 -15,-0.5 -1,-0.3 0.788 108.4 56.6 -68.5 -23.4 42.2 -0.5 19.0 107 105 A Q H <> S+ 0 0 36 -3,-1.1 4,-2.5 -13,-0.4 -2,-0.2 0.980 109.6 39.1 -69.7 -58.3 46.0 0.2 19.4 108 106 A I H X S+ 0 0 0 -4,-1.6 4,-2.1 1,-0.2 -2,-0.2 0.925 118.7 49.3 -62.3 -40.3 46.1 1.2 23.1 109 107 A L H X S+ 0 0 4 -4,-2.0 4,-2.5 -5,-0.2 -1,-0.2 0.899 111.7 48.1 -68.8 -37.8 43.5 -1.5 24.0 110 108 A T H X S+ 0 0 0 -4,-1.6 4,-2.8 -5,-0.3 25,-0.2 0.901 109.1 53.8 -66.9 -39.8 45.4 -4.2 22.1 111 109 A E H X S+ 0 0 53 -4,-2.5 4,-1.2 2,-0.2 -2,-0.2 0.903 110.7 48.0 -58.7 -43.2 48.7 -3.2 23.7 112 110 A I H X S+ 0 0 5 -4,-2.1 4,-0.5 -5,-0.2 3,-0.4 0.946 112.9 46.2 -60.5 -52.1 47.0 -3.6 27.1 113 111 A Y H >< S+ 0 0 2 -4,-2.5 3,-1.3 1,-0.2 -2,-0.2 0.919 112.4 50.7 -62.9 -39.3 45.5 -7.0 26.3 114 112 A S H >< S+ 0 0 8 -4,-2.8 3,-0.7 1,-0.3 -1,-0.2 0.763 100.7 64.4 -70.9 -21.4 48.8 -8.3 24.9 115 113 A S H 3< S+ 0 0 82 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.643 111.3 36.2 -70.9 -15.0 50.7 -7.1 28.0 116 114 A Y T << S+ 0 0 41 -3,-1.3 2,-0.3 -4,-0.5 -1,-0.2 0.200 113.8 55.1-127.2 13.2 48.8 -9.6 30.1 117 115 A S < - 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