==== 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 TRANSFERASE 24-JAN-08 3C20 . COMPND 2 MOLECULE: PROBABLE ASPARTOKINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: METHANOCALDOCOCCUS JANNASCHII; . AUTHOR X.LIU,A.G.PAVLOVSKY,R.E.VIOLA . 933 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36141.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 693 74.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 63 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 115 12.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 67 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 83 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 320 34.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 2.4 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 2 0 0 2 0 0 4 6 4 2 0 0 0 2 0 0 0 0 2 0 0 2 0 0 2 0 0 RESIDUES PER ALPHA HELIX . 0 5 3 0 6 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 . 2 0 10 2 0 1 3 0 0 0 2 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 2 0 0 0 2 0 0 0 0 1 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 T 0 0 25 0, 0.0 223,-1.3 0, 0.0 222,-1.3 0.000 360.0 360.0 360.0 101.8 -38.5 -0.2 -39.5 2 3 A T E -ab 34 224A 5 31,-2.5 33,-2.9 221,-0.2 2,-0.6 -0.761 360.0-158.2 -93.8 132.8 -38.6 -1.5 -35.9 3 4 A V E -ab 35 225A 0 221,-2.2 223,-3.6 -2,-0.4 2,-0.6 -0.955 11.5-168.2-111.3 116.5 -35.5 -1.5 -33.7 4 5 A M E -ab 36 226A 0 31,-2.6 33,-2.8 -2,-0.6 2,-0.4 -0.914 1.6-169.0-113.1 115.1 -35.8 -4.0 -30.8 5 6 A K E -ab 37 227A 9 221,-3.2 223,-2.9 -2,-0.6 2,-0.4 -0.823 0.5-165.9-106.8 141.3 -33.2 -3.9 -28.1 6 7 A F E -ab 38 228A 0 31,-2.3 33,-1.8 -2,-0.4 223,-0.2 -0.985 10.6-139.7-130.7 134.1 -32.8 -6.6 -25.3 7 8 A G >> - 0 0 9 221,-1.2 4,-1.5 -2,-0.4 3,-0.5 -0.244 34.7 -91.2 -86.9 174.2 -30.9 -6.4 -22.1 8 9 A G T 34 S+ 0 0 12 1,-0.3 34,-1.7 2,-0.2 3,-0.3 0.876 126.4 46.2 -48.3 -47.3 -28.7 -8.9 -20.2 9 10 A T T >4 S+ 0 0 47 1,-0.2 3,-1.0 2,-0.2 -1,-0.3 0.792 106.0 59.1 -73.7 -25.7 -31.6 -10.2 -18.1 10 11 A S T <4 S+ 0 0 0 -3,-0.5 10,-0.3 1,-0.3 -1,-0.2 0.807 120.7 29.1 -69.3 -29.0 -33.9 -10.5 -21.2 11 12 A V T 3< S+ 0 0 1 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 -0.054 85.2 125.9-117.4 31.6 -31.3 -12.8 -22.7 12 13 A G S < S+ 0 0 10 -3,-1.0 2,-0.3 29,-0.2 -1,-0.1 0.601 75.9 16.3 -68.3 -15.3 -30.0 -14.2 -19.3 13 14 A S S > S- 0 0 42 -3,-0.2 4,-2.7 -4,-0.1 5,-0.2 -0.978 82.2-102.6-153.7 161.6 -30.6 -17.8 -20.3 14 15 A G H > S+ 0 0 2 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.911 122.4 50.9 -51.0 -50.6 -31.2 -20.1 -23.3 15 16 A E H > S+ 0 0 142 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.901 111.9 47.3 -51.7 -46.5 -34.9 -20.3 -22.4 16 17 A R H > S+ 0 0 99 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.862 108.5 55.2 -67.9 -37.4 -35.1 -16.5 -22.2 17 18 A I H X S+ 0 0 1 -4,-2.7 4,-2.8 2,-0.2 -2,-0.2 0.933 107.9 48.4 -60.1 -48.5 -33.2 -16.1 -25.5 18 19 A R H X S+ 0 0 59 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.891 108.7 56.3 -56.6 -39.5 -35.8 -18.3 -27.3 19 20 A H H X S+ 0 0 69 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.922 110.0 42.4 -61.9 -46.5 -38.5 -16.1 -25.6 20 21 A V H X S+ 0 0 0 -4,-2.3 4,-3.1 -10,-0.3 5,-0.2 0.903 109.2 59.3 -66.0 -38.9 -37.1 -12.9 -27.1 21 22 A A H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 -2,-0.2 0.900 107.7 47.0 -52.5 -44.1 -36.6 -14.7 -30.4 22 23 A K H X S+ 0 0 109 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.938 109.4 52.6 -61.2 -50.5 -40.4 -15.4 -30.3 23 24 A I H X S+ 0 0 13 -4,-2.2 4,-1.6 1,-0.2 -2,-0.2 0.916 113.8 44.5 -50.1 -46.8 -41.1 -11.7 -29.4 24 25 A V H X S+ 0 0 0 -4,-3.1 4,-1.8 2,-0.2 -2,-0.2 0.924 111.3 52.0 -65.1 -47.7 -38.9 -10.7 -32.5 25 26 A T H < S+ 0 0 28 -4,-2.7 4,-0.3 1,-0.2 -2,-0.2 0.885 108.9 51.7 -55.3 -43.0 -40.5 -13.3 -34.8 26 27 A K H >X S+ 0 0 108 -4,-2.9 3,-1.1 1,-0.2 4,-0.6 0.874 107.9 51.2 -63.9 -40.3 -44.0 -12.0 -33.9 27 28 A R H >X S+ 0 0 21 -4,-1.6 4,-1.1 1,-0.2 3,-0.9 0.834 97.2 67.2 -68.1 -32.3 -43.0 -8.4 -34.6 28 29 A K H 3< S+ 0 0 23 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.636 93.8 61.7 -64.2 -13.3 -41.7 -9.5 -38.1 29 30 A K H <4 S+ 0 0 185 -3,-1.1 -1,-0.3 -4,-0.3 -2,-0.2 0.863 113.8 33.1 -73.8 -40.8 -45.3 -10.2 -38.9 30 31 A E H << S+ 0 0 117 -3,-0.9 2,-0.4 -4,-0.6 -2,-0.2 0.957 126.5 30.9 -78.1 -84.0 -46.2 -6.6 -38.3 31 32 A D < - 0 0 34 -4,-1.1 -1,-0.2 1,-0.1 3,-0.0 -0.648 69.0-155.5 -76.3 128.6 -43.3 -4.5 -39.4 32 33 A D S S+ 0 0 97 -2,-0.4 2,-0.7 1,-0.2 -1,-0.1 0.674 81.8 64.9 -80.1 -17.3 -41.4 -6.2 -42.3 33 34 A D + 0 0 49 2,-0.0 -31,-2.5 153,-0.0 2,-0.4 -0.903 67.6 163.5-110.7 104.7 -38.2 -4.4 -41.4 34 35 A V E -a 2 0A 1 -2,-0.7 2,-0.5 -33,-0.2 -31,-0.2 -0.980 17.2-175.6-125.4 130.0 -36.9 -5.4 -38.0 35 36 A V E -a 3 0A 0 -33,-2.9 -31,-2.6 -2,-0.4 2,-0.3 -0.994 12.8-156.5-120.5 125.4 -33.4 -4.9 -36.5 36 37 A V E -ac 4 188A 0 151,-1.9 153,-3.1 -2,-0.5 2,-0.4 -0.782 3.2-160.4 -97.3 145.8 -32.6 -6.4 -33.1 37 38 A V E -ac 5 189A 0 -33,-2.8 -31,-2.3 -2,-0.3 2,-0.4 -0.998 16.3-167.2-120.1 128.1 -29.9 -5.1 -30.8 38 39 A V E -ac 6 190A 0 151,-2.5 153,-2.8 -2,-0.4 2,-0.2 -0.934 11.5-147.6-125.3 143.1 -28.7 -7.5 -28.1 39 40 A S - 0 0 0 -33,-1.8 3,-0.1 -2,-0.4 153,-0.1 -0.575 40.6 -82.9 -93.4 161.1 -26.6 -7.2 -24.9 40 41 A A - 0 0 1 -2,-0.2 -29,-0.2 1,-0.1 89,-0.2 -0.226 63.4 -83.7 -50.4 151.1 -24.3 -9.9 -23.4 41 42 A M >> - 0 0 4 87,-0.4 3,-1.7 1,-0.1 4,-0.6 -0.259 69.6 -72.1 -53.6 151.8 -26.2 -12.4 -21.2 42 43 A S T 34 S+ 0 0 27 -34,-1.7 -1,-0.1 1,-0.2 -35,-0.0 -0.191 116.3 6.6 -55.8 138.8 -26.7 -11.0 -17.7 43 44 A E T 3> S+ 0 0 137 -3,-0.1 4,-1.7 893,-0.1 -1,-0.2 0.351 98.9 106.4 69.5 -2.1 -23.6 -10.8 -15.4 44 45 A V H <> S+ 0 0 1 -3,-1.7 4,-2.5 2,-0.2 5,-0.2 0.963 80.2 46.3 -67.2 -52.1 -21.3 -11.8 -18.3 45 46 A T H X S+ 0 0 6 -4,-0.6 4,-2.4 1,-0.2 5,-0.2 0.921 111.6 52.5 -56.7 -46.0 -19.9 -8.3 -18.7 46 47 A N H > S+ 0 0 58 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.893 110.7 47.9 -54.7 -41.4 -19.4 -8.1 -15.0 47 48 A A H X S+ 0 0 24 -4,-1.7 4,-2.5 1,-0.2 -2,-0.2 0.856 110.4 51.5 -67.8 -38.1 -17.5 -11.4 -15.1 48 49 A L H X S+ 0 0 0 -4,-2.5 4,-1.6 2,-0.2 -2,-0.2 0.826 110.0 49.7 -67.9 -34.3 -15.4 -10.1 -18.0 49 50 A V H X S+ 0 0 26 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.962 113.8 45.1 -65.0 -53.4 -14.5 -6.9 -16.0 50 51 A E H X S+ 0 0 114 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.882 114.4 47.7 -59.2 -41.7 -13.5 -8.9 -13.0 51 52 A I H < S+ 0 0 5 -4,-2.5 4,-0.5 2,-0.2 -1,-0.2 0.832 107.1 58.4 -71.7 -31.0 -11.5 -11.4 -15.0 52 53 A S H >X S+ 0 0 0 -4,-1.6 4,-1.5 2,-0.2 3,-0.9 0.958 112.3 39.2 -58.4 -51.4 -9.8 -8.5 -16.9 53 54 A Q H 3X S+ 0 0 73 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.878 113.6 55.0 -66.4 -39.4 -8.5 -7.2 -13.6 54 55 A Q H 3< S+ 0 0 83 -4,-2.3 6,-0.3 1,-0.2 -1,-0.2 0.424 107.1 51.3 -79.6 1.4 -7.7 -10.6 -12.2 55 56 A A H <4 S+ 0 0 0 -3,-0.9 -1,-0.2 -4,-0.5 -2,-0.2 0.739 111.1 46.4 -98.3 -38.3 -5.6 -11.4 -15.2 56 57 A L H < S+ 0 0 45 -4,-1.5 3,-0.3 -5,-0.2 -2,-0.2 0.989 121.2 38.6 -62.3 -64.4 -3.5 -8.2 -15.0 57 58 A D S < S+ 0 0 77 -4,-2.3 3,-0.2 1,-0.2 57,-0.0 -0.528 126.8 16.6 -79.1 158.6 -3.0 -8.7 -11.2 58 59 A V S S- 0 0 107 1,-0.2 2,-0.5 -2,-0.2 -1,-0.2 0.921 85.5-144.7 36.9 72.0 -2.4 -12.2 -9.9 59 60 A R + 0 0 150 -3,-0.3 2,-0.3 52,-0.1 -1,-0.2 -0.510 32.1 164.4 -68.1 112.2 -1.5 -13.7 -13.3 60 61 A D >> - 0 0 84 -2,-0.5 4,-1.9 -6,-0.3 3,-0.6 -0.795 26.9-169.6-143.0 94.2 -3.0 -17.3 -13.2 61 62 A I H 3> S+ 0 0 90 -2,-0.3 4,-2.1 1,-0.2 -1,-0.1 0.773 92.4 51.2 -49.9 -36.1 -3.4 -19.3 -16.4 62 63 A A H 3> S+ 0 0 65 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.845 106.8 51.4 -75.3 -37.3 -5.5 -21.9 -14.6 63 64 A K H <> S+ 0 0 99 -3,-0.6 4,-1.5 2,-0.2 -2,-0.2 0.824 111.5 49.8 -66.5 -34.6 -7.9 -19.4 -13.0 64 65 A V H X S+ 0 0 1 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.942 108.0 52.5 -65.1 -51.5 -8.4 -18.0 -16.5 65 66 A G H X S+ 0 0 25 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.826 106.8 53.8 -54.2 -36.9 -9.1 -21.5 -17.9 66 67 A D H X S+ 0 0 116 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.907 109.0 47.6 -64.4 -44.8 -11.7 -22.0 -15.2 67 68 A F H X S+ 0 0 18 -4,-1.5 4,-2.9 2,-0.2 5,-0.3 0.883 108.5 56.3 -61.2 -39.7 -13.5 -18.8 -16.2 68 69 A I H X S+ 0 0 4 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.896 107.6 47.1 -62.5 -40.2 -13.2 -20.0 -19.8 69 70 A K H X S+ 0 0 114 -4,-1.9 4,-3.1 2,-0.2 5,-0.3 0.913 112.0 51.6 -66.5 -41.0 -15.1 -23.2 -18.9 70 71 A F H X S+ 0 0 103 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.939 114.1 42.0 -56.7 -51.1 -17.7 -21.2 -17.0 71 72 A I H X S+ 0 0 0 -4,-2.9 4,-1.6 1,-0.2 -1,-0.2 0.874 115.9 51.9 -66.1 -36.6 -18.3 -18.9 -20.0 72 73 A R H X S+ 0 0 61 -4,-2.4 4,-2.8 -5,-0.3 -2,-0.2 0.939 113.5 41.7 -62.2 -51.2 -18.2 -21.9 -22.3 73 74 A E H X S+ 0 0 105 -4,-3.1 4,-3.0 2,-0.2 5,-0.3 0.883 110.4 55.4 -69.1 -43.3 -20.7 -24.0 -20.4 74 75 A K H X S+ 0 0 55 -4,-2.5 4,-1.2 -5,-0.3 -1,-0.2 0.913 116.9 38.8 -54.3 -43.8 -23.1 -21.1 -19.7 75 76 A H H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.846 112.0 55.2 -78.9 -37.5 -23.2 -20.5 -23.4 76 77 A Y H X S+ 0 0 64 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.930 112.9 44.6 -56.2 -45.4 -23.3 -24.2 -24.4 77 78 A K H X S+ 0 0 136 -4,-3.0 4,-2.1 2,-0.2 -2,-0.2 0.826 109.3 56.7 -68.4 -33.4 -26.3 -24.5 -22.2 78 79 A A H X S+ 0 0 1 -4,-1.2 4,-1.4 -5,-0.3 -2,-0.2 0.908 110.8 43.1 -63.7 -43.3 -27.7 -21.3 -23.6 79 80 A I H X S+ 0 0 6 -4,-2.5 4,-2.3 2,-0.2 3,-0.5 0.956 113.5 52.6 -63.4 -50.5 -27.5 -22.8 -27.2 80 81 A E H < S+ 0 0 124 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.828 117.1 37.3 -54.0 -38.6 -28.9 -26.2 -25.9 81 82 A E H < S+ 0 0 103 -4,-2.1 -1,-0.2 1,-0.1 -2,-0.2 0.629 119.3 45.9 -95.5 -14.2 -31.9 -24.5 -24.3 82 83 A A H < S+ 0 0 1 -4,-1.4 2,-0.4 -3,-0.5 -2,-0.2 0.754 108.1 51.3 -98.1 -31.7 -32.7 -21.8 -26.9 83 84 A I < - 0 0 4 -4,-2.3 -1,-0.1 -5,-0.2 56,-0.1 -0.925 49.6-175.6-119.0 135.3 -32.4 -23.7 -30.2 84 85 A K + 0 0 153 -2,-0.4 2,-0.2 55,-0.1 -1,-0.1 0.873 62.3 87.7 -93.4 -45.9 -34.2 -26.9 -31.2 85 86 A S > - 0 0 42 1,-0.2 4,-2.2 54,-0.1 3,-0.3 -0.403 65.8-151.4 -61.6 123.0 -32.7 -27.6 -34.6 86 87 A E H > S+ 0 0 136 1,-0.2 4,-1.6 -2,-0.2 -1,-0.2 0.725 94.1 59.1 -67.2 -23.9 -29.5 -29.6 -34.2 87 88 A E H > S+ 0 0 161 2,-0.2 4,-1.4 1,-0.1 -1,-0.2 0.858 108.5 42.2 -75.2 -41.4 -28.1 -28.1 -37.4 88 89 A I H > S+ 0 0 29 -3,-0.3 4,-2.8 2,-0.2 5,-0.3 0.936 112.3 54.8 -68.1 -49.4 -28.4 -24.5 -36.2 89 90 A K H X S+ 0 0 20 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.865 107.6 51.6 -50.6 -42.1 -27.0 -25.5 -32.7 90 91 A E H X S+ 0 0 124 -4,-1.6 4,-1.4 1,-0.2 -1,-0.2 0.935 112.8 43.9 -59.6 -48.5 -24.0 -27.0 -34.5 91 92 A E H X S+ 0 0 99 -4,-1.4 4,-1.4 2,-0.2 -2,-0.2 0.826 115.0 47.0 -72.1 -36.9 -23.3 -23.9 -36.5 92 93 A V H X S+ 0 0 1 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.913 108.7 55.7 -71.0 -43.9 -23.8 -21.4 -33.6 93 94 A K H X S+ 0 0 80 -4,-2.4 4,-2.8 -5,-0.3 -2,-0.2 0.857 104.7 55.1 -52.0 -38.8 -21.6 -23.6 -31.3 94 95 A K H X S+ 0 0 152 -4,-1.4 4,-2.0 2,-0.2 -1,-0.2 0.924 108.1 47.4 -63.7 -45.8 -18.9 -23.2 -33.9 95 96 A I H X S+ 0 0 58 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.922 113.1 49.0 -57.2 -48.2 -19.1 -19.4 -33.7 96 97 A I H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.919 109.6 50.9 -61.6 -47.6 -19.1 -19.5 -29.9 97 98 A D H X S+ 0 0 37 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.878 108.3 53.4 -56.6 -42.4 -16.0 -21.8 -29.8 98 99 A S H X S+ 0 0 58 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.914 111.6 46.1 -56.5 -46.0 -14.2 -19.4 -32.2 99 100 A R H X S+ 0 0 51 -4,-2.0 4,-3.0 2,-0.2 -2,-0.2 0.906 112.6 47.6 -66.4 -45.6 -14.9 -16.6 -29.9 100 101 A I H X S+ 0 0 6 -4,-2.8 4,-3.3 2,-0.2 5,-0.2 0.919 107.8 56.6 -65.8 -41.9 -13.9 -18.4 -26.7 101 102 A E H X S+ 0 0 113 -4,-2.6 4,-2.0 -5,-0.2 -1,-0.2 0.934 113.4 42.2 -46.4 -51.5 -10.7 -19.6 -28.4 102 103 A E H X S+ 0 0 55 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.929 113.3 50.3 -62.2 -51.4 -10.0 -15.8 -29.0 103 104 A L H X S+ 0 0 0 -4,-3.0 4,-2.2 1,-0.2 -2,-0.2 0.889 110.5 51.6 -57.2 -43.1 -11.1 -14.7 -25.5 104 105 A E H X S+ 0 0 66 -4,-3.3 4,-2.7 2,-0.2 5,-0.3 0.945 108.8 50.1 -58.2 -52.8 -8.8 -17.3 -24.0 105 106 A K H X S+ 0 0 133 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.922 112.4 46.0 -53.5 -52.1 -5.8 -16.2 -26.0 106 107 A V H X S+ 0 0 33 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.889 112.8 50.6 -61.5 -39.2 -6.2 -12.5 -25.1 107 108 A L H X S+ 0 0 0 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.878 111.1 47.5 -69.4 -39.1 -6.7 -13.4 -21.4 108 109 A I H X S+ 0 0 30 -4,-2.7 4,-3.0 2,-0.2 -1,-0.2 0.888 111.7 55.9 -60.3 -40.4 -3.6 -15.5 -21.4 109 110 A G H X S+ 0 0 27 -4,-2.4 4,-2.5 -5,-0.3 5,-0.5 0.968 105.6 45.7 -56.5 -62.4 -2.0 -12.6 -23.1 110 111 A V H X>S+ 0 0 6 -4,-2.9 4,-0.9 1,-0.2 5,-0.6 0.835 117.0 48.5 -52.6 -35.3 -2.8 -9.9 -20.5 111 112 A A H <5S+ 0 0 3 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.918 111.3 49.9 -67.7 -44.5 -1.6 -12.5 -17.9 112 113 A Y H <5S+ 0 0 154 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.918 123.7 26.2 -65.8 -48.5 1.6 -13.2 -19.8 113 114 A L H <5S- 0 0 108 -4,-2.5 -1,-0.2 2,-0.2 -3,-0.2 0.567 99.6-129.9 -94.5 -8.2 2.9 -9.7 -20.4 114 115 A G T <5 + 0 0 20 -4,-0.9 2,-0.4 -5,-0.5 -3,-0.2 0.889 65.9 122.1 62.7 41.5 1.1 -8.2 -17.3 115 116 A E < - 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