==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-NOV-03 1RLK . COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN TA0108; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOPLASMA ACIDOPHILUM; . AUTHOR J.OSIPIUK,E.EVDOKIMOVA,A.SAVCHENKO,A.EDWARDS,A.JOACHIMIAK,MI . 116 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6944.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 80 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 14.7 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 . 0 0.0 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 . 2 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 37.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.7 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 0 0 1 1 0 0 0 0 1 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 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 PARALLEL BRIDGES PER LADDER . 1 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 2 A V 0 0 112 0, 0.0 102,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 -28.5 15.3 16.7 7.8 2 3 A K E +A 102 0A 28 100,-0.2 2,-0.3 42,-0.1 49,-0.3 -0.846 360.0 174.8 -83.9 133.0 17.4 19.9 8.0 3 4 A K E -A 101 0A 20 98,-2.2 98,-2.4 -2,-0.5 2,-0.4 -0.954 29.2-139.4-134.5 158.2 21.0 18.7 8.6 4 5 A M E - b 0 52A 0 47,-2.0 49,-2.6 -2,-0.3 2,-0.4 -0.920 18.7-155.8-107.9 144.3 24.5 20.2 8.8 5 6 A V E -Ab 98 53A 0 93,-2.2 93,-2.7 -2,-0.4 2,-0.4 -0.979 7.5-169.5-117.0 139.2 27.4 18.3 7.2 6 7 A I E -Ab 97 54A 0 47,-2.5 49,-2.0 -2,-0.4 2,-0.5 -0.994 8.5-157.2-124.5 125.8 31.1 18.7 8.3 7 8 A A E -Ab 96 55A 0 89,-2.5 89,-2.1 -2,-0.4 2,-0.4 -0.912 12.1-160.1-106.0 125.4 33.7 17.1 6.0 8 9 A V E -Ab 95 56A 2 47,-2.7 49,-2.7 -2,-0.5 2,-0.3 -0.853 18.2-120.1-113.3 132.0 37.0 16.4 7.8 9 10 A R E - b 0 57A 30 85,-2.6 3,-0.3 -2,-0.4 5,-0.3 -0.555 18.8-168.8 -68.1 132.4 40.5 15.8 6.2 10 11 A K S > S+ 0 0 91 47,-2.3 3,-0.7 -2,-0.3 48,-0.1 0.584 76.3 72.0 -97.9 -15.0 41.9 12.4 7.0 11 12 A D T 3 S+ 0 0 77 46,-0.4 -1,-0.2 47,-0.2 47,-0.1 0.375 80.4 75.9 -82.6 5.0 45.5 13.1 5.7 12 13 A L T 3 S- 0 0 51 -3,-0.3 -1,-0.2 82,-0.1 -2,-0.1 0.479 95.7-125.4 -98.2 -4.4 46.4 15.4 8.7 13 14 A D < + 0 0 157 -3,-0.7 2,-0.3 1,-0.2 -2,-0.1 0.864 45.9 174.3 67.0 35.1 47.0 12.8 11.4 14 15 A M - 0 0 32 -5,-0.3 -1,-0.2 -4,-0.1 -2,-0.1 -0.591 25.7-128.4 -79.5 133.8 44.5 14.5 13.7 15 16 A G > - 0 0 44 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.221 30.9 -96.9 -71.3 169.1 43.6 12.8 17.0 16 17 A K H > S+ 0 0 199 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.857 123.7 46.5 -54.8 -44.7 40.0 12.1 18.2 17 18 A G H > S+ 0 0 53 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.897 111.6 49.4 -68.2 -44.4 39.9 15.2 20.3 18 19 A K H > S+ 0 0 80 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.915 110.1 52.4 -61.6 -42.3 41.4 17.5 17.7 19 20 A I H X S+ 0 0 33 -4,-2.5 4,-2.8 1,-0.2 5,-0.2 0.938 109.6 49.1 -59.0 -47.9 38.9 16.2 15.1 20 21 A A H X S+ 0 0 63 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.917 112.0 48.7 -57.0 -45.6 36.0 16.9 17.5 21 22 A A H X S+ 0 0 40 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.897 112.5 47.8 -63.2 -40.5 37.3 20.5 18.1 22 23 A Q H X S+ 0 0 8 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.919 111.8 49.0 -69.7 -42.3 37.7 21.2 14.4 23 24 A V H X S+ 0 0 18 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.913 110.8 52.0 -60.0 -42.4 34.2 19.8 13.6 24 25 A A H X S+ 0 0 51 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.862 106.0 54.4 -61.3 -38.2 32.9 22.0 16.5 25 26 A H H X S+ 0 0 88 -4,-1.9 4,-2.2 2,-0.2 5,-0.2 0.956 110.9 45.6 -58.7 -49.8 34.6 25.1 14.9 26 27 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 5,-0.2 0.898 113.6 49.4 -59.8 -41.9 32.9 24.5 11.6 27 28 A A H X S+ 0 0 11 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.875 110.0 50.0 -69.8 -40.0 29.5 23.9 13.3 28 29 A V H X S+ 0 0 84 -4,-2.5 4,-2.3 2,-0.2 5,-0.2 0.938 113.4 44.7 -63.7 -47.9 29.7 27.1 15.4 29 30 A T H X S+ 0 0 48 -4,-2.2 4,-2.4 1,-0.2 5,-0.2 0.936 116.0 46.2 -66.4 -44.2 30.6 29.3 12.5 30 31 A C H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.901 113.3 49.9 -63.7 -40.0 28.0 27.8 10.2 31 32 A A H X S+ 0 0 15 -4,-2.2 4,-1.9 -5,-0.2 -2,-0.2 0.922 112.6 45.2 -67.3 -45.9 25.3 27.9 12.8 32 33 A I H X S+ 0 0 77 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.921 115.0 47.3 -65.8 -46.4 25.8 31.5 13.8 33 34 A R H X S+ 0 0 86 -4,-2.4 4,-2.6 -5,-0.2 3,-0.4 0.926 112.8 50.2 -58.3 -43.0 26.0 32.7 10.1 34 35 A S H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.3 8,-0.4 0.845 104.9 57.3 -68.2 -31.9 22.9 30.7 9.3 35 36 A M H < S+ 0 0 61 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.850 113.0 42.3 -62.9 -34.9 21.1 32.3 12.3 36 37 A K H < S+ 0 0 162 -4,-1.3 3,-0.3 -3,-0.4 -2,-0.2 0.950 131.4 17.8 -75.1 -53.8 21.8 35.7 10.7 37 38 A I H < S+ 0 0 122 -4,-2.6 -3,-0.2 1,-0.2 -2,-0.2 0.573 135.1 33.4-102.8 -12.2 21.1 35.1 7.0 38 39 A N X + 0 0 50 -4,-2.1 4,-2.3 -5,-0.4 3,-0.4 -0.362 70.0 156.4-141.0 51.7 19.0 31.9 7.0 39 40 A R H > + 0 0 139 -3,-0.3 4,-3.1 1,-0.2 5,-0.2 0.858 68.4 50.6 -58.7 -48.8 17.0 32.2 10.2 40 41 A D H > S+ 0 0 135 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.867 114.6 45.0 -60.0 -39.8 14.0 30.0 9.4 41 42 A V H > S+ 0 0 29 -3,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.856 113.3 50.4 -72.7 -37.2 16.2 27.1 8.3 42 43 A F H X S+ 0 0 20 -4,-2.3 4,-2.8 -8,-0.4 -2,-0.2 0.937 110.8 50.1 -62.1 -47.8 18.5 27.5 11.3 43 44 A N H X S+ 0 0 60 -4,-3.1 4,-2.3 2,-0.2 -2,-0.2 0.879 111.2 47.3 -59.1 -42.6 15.6 27.5 13.7 44 45 A E H X S+ 0 0 74 -4,-1.8 4,-1.5 -5,-0.2 -1,-0.2 0.956 114.0 47.6 -65.9 -51.8 14.1 24.4 12.2 45 46 A W H <>S+ 0 0 2 -4,-2.2 5,-2.0 1,-0.2 6,-0.5 0.916 114.7 46.9 -45.2 -52.6 17.4 22.6 12.2 46 47 A Y H ><5S+ 0 0 120 -4,-2.8 3,-1.2 1,-0.2 -2,-0.2 0.864 111.4 49.3 -67.9 -37.1 18.0 23.7 15.8 47 48 A D H 3<5S+ 0 0 126 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.701 106.9 56.9 -77.8 -19.4 14.5 22.7 17.1 48 49 A E T 3<5S- 0 0 92 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.302 135.2 -85.8 -90.5 5.2 14.9 19.3 15.4 49 50 A G T < 5 - 0 0 50 -3,-1.2 -3,-0.2 1,-0.1 -2,-0.2 0.689 54.4 -93.1 100.3 24.5 18.1 18.7 17.5 50 51 A Q < - 0 0 71 -5,-2.0 -4,-0.2 -6,-0.2 -1,-0.1 0.814 55.9-155.7 36.3 50.9 20.7 20.3 15.2 51 52 A R - 0 0 135 -6,-0.5 -47,-2.0 -49,-0.3 2,-0.4 -0.221 11.3-165.9 -58.6 139.2 21.5 17.0 13.5 52 53 A K E -b 4 0A 77 -49,-0.2 2,-0.5 -3,-0.1 -47,-0.2 -0.964 16.3-154.8-133.0 140.4 25.0 16.8 12.0 53 54 A I E -b 5 0A 31 -49,-2.6 -47,-2.5 -2,-0.4 2,-0.5 -0.971 13.6-160.4-111.7 128.5 26.6 14.4 9.5 54 55 A V E +b 6 0A 40 -2,-0.5 62,-2.6 -49,-0.2 2,-0.3 -0.960 14.6 175.3-115.3 116.9 30.4 14.1 9.7 55 56 A V E -bC 7 115A 5 -49,-2.0 -47,-2.7 -2,-0.5 2,-0.4 -0.744 22.7-130.3-111.9 163.7 32.2 12.7 6.7 56 57 A K E -b 8 0A 63 58,-3.0 58,-0.4 -2,-0.3 2,-0.3 -0.891 17.3-163.5-115.0 146.5 35.9 12.2 6.0 57 58 A V E -b 9 0A 1 -49,-2.7 -47,-2.3 -2,-0.4 -46,-0.4 -0.899 23.7-125.4-128.2 157.0 37.7 13.3 2.8 58 59 A N S S- 0 0 85 -2,-0.3 2,-0.3 -49,-0.2 -47,-0.2 0.827 75.5 -22.7 -75.9 -33.5 41.1 12.3 1.5 59 60 A D S > S- 0 0 54 -49,-0.1 4,-1.6 1,-0.1 3,-0.5 -0.923 75.1 -71.9-164.5-178.2 42.8 15.7 1.0 60 61 A L H > S+ 0 0 62 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.879 118.9 63.3 -60.2 -40.1 42.6 19.4 0.6 61 62 A D H > S+ 0 0 124 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.898 102.5 49.8 -53.7 -40.6 41.4 19.1 -3.0 62 63 A E H > S+ 0 0 55 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.933 108.6 52.7 -66.4 -44.4 38.2 17.4 -1.8 63 64 A I H X S+ 0 0 0 -4,-1.6 4,-2.2 1,-0.2 -2,-0.2 0.925 111.6 46.7 -49.6 -47.1 37.7 20.2 0.7 64 65 A M H X S+ 0 0 77 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.821 108.7 54.5 -73.4 -27.6 38.0 22.7 -2.1 65 66 A E H X S+ 0 0 73 -4,-2.0 4,-2.2 -5,-0.2 -1,-0.2 0.909 108.8 48.5 -68.3 -42.5 35.7 20.7 -4.4 66 67 A I H X S+ 0 0 0 -4,-2.2 4,-3.2 2,-0.2 5,-0.2 0.936 110.5 51.8 -59.7 -48.5 33.0 20.8 -1.7 67 68 A K H X S+ 0 0 56 -4,-2.2 4,-2.7 1,-0.2 5,-0.3 0.954 108.3 51.7 -51.7 -54.3 33.5 24.5 -1.3 68 69 A R H X S+ 0 0 135 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.912 113.7 43.3 -51.1 -48.4 33.1 25.0 -5.0 69 70 A M H X S+ 0 0 38 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.908 112.2 52.2 -68.7 -42.0 29.8 23.1 -5.0 70 71 A A H X>S+ 0 0 0 -4,-3.2 5,-2.8 2,-0.2 4,-0.6 0.926 111.0 46.8 -60.6 -47.7 28.4 24.7 -1.9 71 72 A D H ><5S+ 0 0 83 -4,-2.7 3,-1.4 -5,-0.2 -1,-0.2 0.942 110.2 53.9 -59.9 -44.7 29.1 28.2 -3.2 72 73 A S H 3<5S+ 0 0 104 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.856 113.3 43.3 -57.1 -35.6 27.5 27.3 -6.6 73 74 A M H 3<5S- 0 0 71 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.431 114.3-116.0 -91.9 -2.7 24.4 26.1 -4.7 74 75 A G T <<5 + 0 0 66 -3,-1.4 2,-0.5 -4,-0.6 -3,-0.2 0.828 60.9 155.3 71.6 32.6 24.3 29.1 -2.4 75 76 A I < - 0 0 3 -5,-2.8 -1,-0.3 -6,-0.2 -2,-0.1 -0.806 49.5-110.8 -96.6 131.7 24.8 26.9 0.7 76 77 A V + 0 0 19 -2,-0.5 23,-2.7 24,-0.2 2,-0.3 -0.341 49.9 166.3 -55.2 131.7 26.4 28.4 3.8 77 78 A N E -D 98 0A 13 21,-0.2 2,-0.4 -48,-0.1 21,-0.2 -0.996 24.4-162.0-152.2 151.8 29.9 26.9 4.3 78 79 A E E -D 97 0A 56 19,-1.9 19,-2.6 -2,-0.3 2,-0.4 -0.955 12.8-146.9-141.6 118.6 33.0 27.6 6.3 79 80 A I E -D 96 0A 32 -2,-0.4 2,-0.4 17,-0.2 17,-0.2 -0.704 26.2-146.0 -75.2 131.4 36.5 26.3 5.7 80 81 A V E -D 95 0A 9 15,-2.9 14,-2.5 -2,-0.4 15,-1.0 -0.863 15.6-171.7-109.8 135.4 38.1 25.8 9.1 81 82 A Q E -D 93 0A 94 -2,-0.4 12,-0.2 12,-0.3 3,-0.1 -0.982 15.1-138.3-123.9 136.2 41.8 26.4 9.9 82 83 A D - 0 0 31 10,-2.3 9,-1.0 -2,-0.4 2,-0.1 -0.034 44.9 -66.7 -77.2-172.9 43.6 25.4 13.1 83 84 A R - 0 0 216 8,-0.1 9,-0.5 1,-0.1 -1,-0.2 -0.418 57.0-115.2 -76.4 153.3 46.2 27.6 14.9 84 85 A G - 0 0 28 5,-0.4 7,-0.1 2,-0.3 -1,-0.1 -0.090 15.5-121.1 -72.8 176.9 49.5 28.3 13.1 85 86 A Y S S+ 0 0 245 5,-0.2 2,-0.4 1,-0.1 -1,-0.1 0.549 115.9 53.5 -77.8 -19.4 53.0 27.3 14.0 86 87 A T S S- 0 0 65 3,-0.1 -2,-0.3 4,-0.1 3,-0.2 -0.971 82.4-145.6-117.5 127.8 53.1 31.1 13.8 87 88 A Q S S+ 0 0 172 -2,-0.4 -3,-0.1 1,-0.2 -1,-0.1 0.838 99.0 50.7 -61.9 -34.4 50.6 33.2 15.8 88 89 A V S S+ 0 0 138 2,-0.1 -1,-0.2 0, 0.0 0, 0.0 0.876 103.1 67.9 -73.4 -37.2 50.3 35.9 13.2 89 90 A E S S- 0 0 120 -3,-0.2 -5,-0.4 1,-0.1 -3,-0.1 -0.473 88.2-105.3 -88.7 155.2 49.6 33.6 10.2 90 91 A P - 0 0 99 0, 0.0 -5,-0.2 0, 0.0 -7,-0.1 -0.423 40.0-130.7 -73.1 154.2 46.5 31.4 9.5 91 92 A G - 0 0 16 -9,-1.0 -7,-0.2 1,-0.2 2,-0.1 -0.004 37.3 -50.4 -96.9-163.4 46.9 27.6 10.1 92 93 A T - 0 0 61 -9,-0.5 -10,-2.3 -11,-0.1 2,-0.5 -0.470 52.8-112.7 -74.2 142.9 46.2 24.4 8.2 93 94 A I E + D 0 81A 33 -12,-0.2 -12,-0.3 1,-0.2 3,-0.1 -0.667 42.1 168.7 -73.8 120.3 42.7 23.8 6.6 94 95 A T E - 0 0 0 -14,-2.5 -85,-2.6 -2,-0.5 2,-0.3 0.722 54.1 -20.1-106.1 -35.7 41.2 20.9 8.6 95 96 A C E -AD 8 80A 0 -15,-1.0 -15,-2.9 -87,-0.2 2,-0.4 -0.958 51.4-124.8-164.5 173.0 37.6 20.7 7.6 96 97 A I E -AD 7 79A 0 -89,-2.1 -89,-2.5 -2,-0.3 2,-0.3 -0.991 16.8-148.8-138.0 130.7 34.6 22.4 6.0 97 98 A G E -AD 6 78A 0 -19,-2.6 -19,-1.9 -2,-0.4 2,-0.4 -0.755 12.1-166.8 -94.6 146.6 31.1 22.9 7.4 98 99 A L E -AD 5 77A 0 -93,-2.7 -93,-2.2 -2,-0.3 -21,-0.2 -0.998 30.3 -61.4-134.1 132.8 28.0 23.1 5.3 99 100 A G E - 0 0 0 -23,-2.7 -65,-0.2 -2,-0.4 -95,-0.2 -0.545 28.2-117.0 97.7-158.2 24.5 24.3 6.2 100 101 A P E S+ 0 0 1 0, 0.0 -1,-0.3 0, 0.0 -96,-0.2 0.374 77.9 126.0 -68.1 150.5 22.3 23.7 7.9 101 102 A D E -A 3 0A 13 -98,-2.4 -98,-2.2 -3,-0.2 2,-0.4 -0.831 65.1 -46.1-154.0-168.1 20.2 23.0 4.8 102 103 A E E >> -A 2 0A 91 -2,-0.2 4,-2.5 -100,-0.2 3,-0.5 -0.629 47.0-135.6 -73.9 128.8 18.0 20.3 3.1 103 104 A E H 3> S+ 0 0 56 -102,-1.8 4,-2.7 -2,-0.4 5,-0.2 0.841 104.3 55.6 -51.1 -42.0 19.6 16.9 3.4 104 105 A E H 3> S+ 0 0 142 -103,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.903 110.6 45.6 -60.7 -41.5 18.8 16.1 -0.2 105 106 A K H X4 S+ 0 0 63 -3,-0.5 3,-0.7 2,-0.2 4,-0.4 0.950 114.0 48.0 -64.4 -50.2 20.7 19.2 -1.3 106 107 A L H >X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 3,-1.6 0.861 105.4 58.9 -61.9 -36.7 23.6 18.6 1.0 107 108 A D H 3X S+ 0 0 60 -4,-2.7 4,-1.7 1,-0.3 5,-0.3 0.798 92.7 67.7 -66.6 -27.5 23.9 14.9 -0.2 108 109 A K H << S+ 0 0 127 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.747 113.9 30.7 -58.1 -24.2 24.4 16.2 -3.8 109 110 A I H <4 S+ 0 0 0 -3,-1.6 -2,-0.2 -4,-0.4 -1,-0.2 0.836 136.2 18.9-100.4 -48.3 27.8 17.6 -2.5 110 111 A T H >< S+ 0 0 3 -4,-2.2 3,-1.8 1,-0.1 -3,-0.2 0.472 89.6 99.1-109.0 -6.9 29.0 15.2 0.3 111 112 A G T 3< S+ 0 0 47 -4,-1.7 -1,-0.1 -5,-0.3 -3,-0.1 0.749 79.1 62.4 -56.1 -24.8 27.0 11.9 -0.1 112 113 A K T 3 S+ 0 0 125 -5,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.691 87.8 89.5 -76.2 -20.9 29.9 10.3 -1.9 113 114 A Y S < S- 0 0 38 -3,-1.8 2,-0.2 1,-0.1 -56,-0.1 -0.532 82.7-107.8 -87.1 146.4 32.3 10.6 1.1 114 115 A K - 0 0 143 -58,-0.4 -58,-3.0 -2,-0.2 -1,-0.1 -0.431 36.7-106.5 -66.2 137.7 32.7 8.0 3.8 115 116 A L B C 55 0A 119 -60,-0.3 -60,-0.3 -2,-0.2 -1,-0.1 -0.336 360.0 360.0 -59.5 143.3 31.2 8.7 7.3 116 117 A L 0 0 119 -62,-2.6 -61,-0.1 -3,-0.1 -1,-0.1 0.911 360.0 360.0 -67.2 360.0 33.9 9.5 9.8