==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 01-FEB-05 2BJB . COMPND 2 MOLECULE: 3-PHOSPHOSHIKIMATE 1-CARBOXYVINYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR G.P.BOURENKOV,G.S.KACHALOVA,N.STRIZHOV,M.BRUNING,A.VAGIN, . 421 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17505.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 294 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 6.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 13.3 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 . 33 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 112 26.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 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 2 0 1 0 1 2 2 1 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 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 0 PARALLEL BRIDGES PER LADDER . 1 3 0 4 3 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 1 5 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 2 A K 0 0 205 0, 0.0 403,-0.4 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0-114.1 42.4 -1.8 51.3 2 3 A T - 0 0 24 401,-0.1 400,-0.2 1,-0.1 401,-0.1 -0.306 360.0-131.0 -77.2 160.6 40.5 -1.8 54.6 3 4 A W E -A 401 0A 36 398,-2.9 398,-2.7 -2,-0.0 2,-0.5 -0.934 16.9-135.1-111.3 116.5 41.1 0.8 57.4 4 5 A P E -A 400 0A 86 0, 0.0 396,-0.2 0, 0.0 386,-0.0 -0.529 18.7-136.6 -75.5 121.6 41.6 -0.7 60.9 5 6 A A - 0 0 7 394,-2.0 394,-0.3 -2,-0.5 393,-0.2 -0.604 26.2-116.7 -79.6 122.4 39.5 1.4 63.2 6 7 A P - 0 0 36 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.319 25.4-135.9 -68.3 142.3 41.7 2.0 66.3 7 8 A T - 0 0 57 388,-0.1 387,-0.2 415,-0.1 388,-0.2 -0.682 4.7-149.8 -95.2 149.8 40.4 0.6 69.5 8 9 A A + 0 0 13 386,-2.8 4,-0.1 -2,-0.3 386,-0.0 -0.770 22.0 168.1-119.8 86.3 40.4 2.4 72.9 9 10 A P S S+ 0 0 122 0, 0.0 -1,-0.1 0, 0.0 386,-0.0 0.765 77.0 42.1 -73.6 -22.0 40.8 -0.2 75.6 10 11 A T S S- 0 0 103 -3,-0.1 244,-0.1 1,-0.1 243,-0.0 -0.828 112.8 -78.5-114.1 160.7 41.4 2.8 78.1 11 12 A P - 0 0 57 0, 0.0 242,-0.1 0, 0.0 238,-0.1 -0.232 47.6-116.5 -58.1 137.0 39.3 6.0 78.0 12 13 A V - 0 0 6 236,-0.3 243,-2.3 -4,-0.1 2,-0.3 -0.439 27.7-171.2 -66.7 143.1 40.2 8.5 75.4 13 14 A R E +c 255 0B 154 408,-0.5 2,-0.3 241,-0.2 243,-0.2 -0.851 27.5 142.1-138.0 107.0 41.5 11.9 76.6 14 15 A A E -c 256 0B 18 241,-2.3 243,-2.3 -2,-0.3 2,-0.5 -0.996 46.9-146.2-152.7 146.9 41.9 14.4 73.9 15 16 A T E -c 257 0B 91 -2,-0.3 2,-0.4 241,-0.2 243,-0.2 -0.974 34.6-174.0-110.7 125.0 41.5 18.0 72.8 16 17 A V E -c 258 0B 8 241,-3.2 243,-2.1 -2,-0.5 2,-0.7 -0.958 26.4-150.3-126.9 140.7 40.5 18.1 69.1 17 18 A T - 0 0 88 -2,-0.4 243,-0.1 241,-0.2 241,-0.1 -0.967 24.2-154.8-104.7 112.3 40.0 20.9 66.6 18 19 A V - 0 0 6 -2,-0.7 224,-0.1 241,-0.3 -2,-0.0 -0.742 24.5-106.7 -88.1 135.9 37.2 19.7 64.3 19 20 A P - 0 0 16 0, 0.0 219,-1.8 0, 0.0 30,-0.2 -0.090 41.5 -95.0 -65.4 158.4 37.4 21.2 60.9 20 21 A G B -F 237 0C 3 27,-0.7 2,-0.1 217,-0.2 27,-0.1 -0.151 43.6 -83.9 -70.3 163.1 34.8 23.7 60.0 21 22 A S > - 0 0 5 215,-1.6 4,-2.3 1,-0.1 28,-0.4 -0.418 27.4-140.4 -60.8 129.3 31.6 23.3 58.1 22 23 A K H > S+ 0 0 62 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.894 103.8 52.7 -57.8 -42.9 32.0 23.3 54.3 23 24 A S H > S+ 0 0 33 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.908 113.6 41.1 -59.6 -49.4 28.8 25.3 54.1 24 25 A Q H > S+ 0 0 14 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.807 112.5 56.5 -69.9 -36.8 30.0 28.0 56.5 25 26 A T H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.963 111.1 42.4 -61.3 -50.2 33.5 27.9 54.9 26 27 A N H X S+ 0 0 3 -4,-2.7 4,-2.0 2,-0.2 -2,-0.2 0.877 114.6 51.4 -64.9 -37.1 32.2 28.7 51.4 27 28 A R H X S+ 0 0 4 -4,-1.7 4,-2.5 -5,-0.2 5,-0.2 0.930 111.6 47.1 -62.5 -46.8 29.8 31.3 52.8 28 29 A A H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.881 108.2 55.8 -63.0 -40.4 32.5 33.1 54.7 29 30 A L H X S+ 0 0 1 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.937 111.1 44.7 -58.6 -45.9 34.9 33.0 51.7 30 31 A V H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.939 114.3 47.2 -64.0 -45.6 32.2 34.8 49.6 31 32 A L H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.909 113.3 49.1 -65.4 -37.3 31.4 37.4 52.2 32 33 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 -5,-0.2 -1,-0.2 0.933 111.5 50.4 -65.6 -41.6 35.1 38.0 52.8 33 34 A A H X S+ 0 0 0 -4,-2.5 4,-3.0 -5,-0.2 -2,-0.2 0.916 111.6 46.8 -61.4 -43.0 35.6 38.4 49.1 34 35 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.919 111.3 50.6 -68.9 -44.4 32.8 40.9 48.7 35 36 A A H <>S+ 0 0 0 -4,-2.8 5,-2.8 2,-0.2 6,-0.4 0.906 114.5 45.0 -57.5 -46.1 33.9 43.0 51.7 36 37 A A H ><5S+ 0 0 1 -4,-2.4 3,-1.9 -5,-0.2 5,-0.3 0.961 112.7 50.9 -61.3 -46.0 37.4 43.1 50.2 37 38 A A H 3<5S+ 0 0 24 -4,-3.0 -1,-0.2 1,-0.3 44,-0.2 0.799 107.6 52.8 -60.5 -38.1 36.1 43.9 46.8 38 39 A Q T 3<5S- 0 0 63 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.493 119.7-110.7 -73.4 -8.3 34.0 46.7 48.1 39 40 A G T < 5S+ 0 0 38 -3,-1.9 -3,-0.2 -4,-0.3 -2,-0.1 0.676 80.5 128.8 79.4 24.0 37.0 48.2 49.8 40 41 A R S S- 0 0 13 -2,-0.6 4,-2.4 360,-0.1 5,-0.2 -0.896 74.7 -85.4-148.4 174.2 39.1 20.0 51.0 52 53 A R H > S+ 0 0 126 357,-0.4 4,-1.8 -2,-0.3 5,-0.1 0.947 127.0 47.9 -55.9 -46.3 39.0 19.6 47.2 53 54 A D H > S+ 0 0 44 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.893 111.9 46.2 -65.7 -43.1 35.8 21.7 47.0 54 55 A T H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.843 108.9 57.3 -71.5 -27.2 37.0 24.6 49.2 55 56 A E H X S+ 0 0 79 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.906 104.3 53.0 -65.8 -38.3 40.3 24.6 47.2 56 57 A L H X S+ 0 0 13 -4,-1.8 4,-1.8 1,-0.2 -1,-0.2 0.865 108.3 50.1 -63.8 -33.5 38.2 25.1 44.1 57 58 A M H X S+ 0 0 1 -4,-1.3 4,-2.5 2,-0.2 -1,-0.2 0.913 109.4 50.8 -69.2 -45.0 36.5 28.1 45.7 58 59 A L H X S+ 0 0 5 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.892 110.8 49.2 -57.4 -42.2 39.9 29.5 46.7 59 60 A D H X S+ 0 0 75 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.886 108.9 52.6 -64.3 -39.5 41.1 29.2 43.1 60 61 A A H X S+ 0 0 1 -4,-1.8 4,-1.5 2,-0.2 -2,-0.2 0.936 109.3 49.4 -65.0 -41.3 37.9 30.9 41.8 61 62 A L H <>S+ 0 0 0 -4,-2.5 5,-2.0 1,-0.2 4,-0.3 0.897 110.9 48.9 -65.5 -39.6 38.4 33.8 44.1 62 63 A Q H ><5S+ 0 0 95 -4,-2.0 3,-1.1 1,-0.2 -1,-0.2 0.853 106.1 57.8 -67.2 -35.3 42.1 34.2 43.0 63 64 A T H 3<5S+ 0 0 44 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.865 102.5 55.4 -58.7 -34.5 40.9 34.0 39.4 64 65 A L T 3<5S- 0 0 0 -4,-1.5 18,-2.5 -5,-0.1 -1,-0.2 0.558 127.7-101.4 -76.8 -5.6 38.7 37.0 40.1 65 66 A G T < 5S+ 0 0 23 -3,-1.1 15,-0.6 1,-0.3 -3,-0.2 0.360 75.4 138.8 103.9 -1.0 41.8 38.9 41.3 66 67 A L E < -I 79 0D 6 -5,-2.0 2,-0.5 13,-0.2 -1,-0.3 -0.406 53.0-123.2 -76.3 148.5 41.4 38.6 45.1 67 68 A R E -I 78 0D 149 11,-2.9 11,-2.3 -2,-0.1 2,-0.4 -0.855 28.4-171.6 -93.3 123.9 44.5 37.9 47.2 68 69 A V E +I 77 0D 26 -2,-0.5 2,-0.3 9,-0.2 9,-0.2 -0.962 10.8 167.6-115.0 131.7 44.1 34.7 49.4 69 70 A D E +I 76 0D 114 7,-2.5 7,-2.8 -2,-0.4 2,-0.3 -0.973 18.3 82.6-143.3 151.3 46.7 33.9 52.0 70 71 A G E -I 75 0D 41 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.909 56.6 -96.4 153.3-169.3 47.0 31.5 54.9 71 72 A V E > S-I 74 0D 114 3,-2.3 3,-2.2 -2,-0.3 -2,-0.0 -0.968 72.8 -35.8-151.5 130.0 47.8 28.1 56.1 72 73 A G T 3 S- 0 0 36 -2,-0.3 -24,-0.0 1,-0.3 -23,-0.0 -0.297 127.9 -10.4 60.9-129.8 45.5 25.2 56.8 73 74 A S T 3 S+ 0 0 43 -26,-0.1 -25,-2.4 -23,-0.1 -26,-1.3 0.357 119.2 87.4 -83.9 2.1 42.3 26.4 58.3 74 75 A E E < +GI 46 71D 76 -3,-2.2 -3,-2.3 -28,-0.2 2,-0.3 -0.934 58.8 166.5-109.2 108.8 43.5 30.0 58.9 75 76 A L E -GI 45 70D 7 -30,-2.5 -30,-2.6 -2,-0.6 2,-0.4 -0.824 25.2-158.1-124.5 155.1 42.9 32.2 55.8 76 77 A T E -GI 44 69D 51 -7,-2.8 -7,-2.5 -2,-0.3 2,-0.4 -0.991 7.4-162.8-129.1 142.6 42.9 35.9 54.9 77 78 A V E +GI 43 68D 0 -34,-2.1 -34,-2.1 -2,-0.4 2,-0.3 -0.996 25.1 145.0-126.3 134.1 41.1 37.4 51.9 78 79 A S E + I 0 67D 32 -11,-2.3 -11,-2.9 -2,-0.4 2,-0.2 -0.872 25.4 53.6-156.4 173.4 42.0 40.8 50.6 79 80 A G E S- I 0 66D 1 -2,-0.3 -40,-0.3 -13,-0.2 2,-0.3 -0.563 74.7 -62.9 93.8-153.1 42.3 42.9 47.4 80 81 A R - 0 0 117 -15,-0.6 2,-0.8 -2,-0.2 -43,-0.1 -0.906 39.7 -98.7-136.5 162.7 39.9 43.6 44.7 81 82 A I + 0 0 24 -2,-0.3 -16,-0.3 -44,-0.2 28,-0.1 -0.769 61.6 137.5 -82.3 112.1 37.8 41.9 41.9 82 83 A E + 0 0 124 -18,-2.5 -2,-0.1 -2,-0.8 -1,-0.1 -0.570 23.4 177.3-154.8 73.8 39.9 42.6 38.8 83 84 A P - 0 0 20 0, 0.0 -18,-0.2 0, 0.0 -1,-0.1 0.791 19.6-162.9 -61.4 -30.4 40.0 39.4 36.8 84 85 A G > - 0 0 26 -20,-0.1 3,-1.2 3,-0.1 26,-0.1 0.046 40.0 -11.3 68.6-179.9 42.0 40.4 33.7 85 86 A P T 3 S- 0 0 135 0, 0.0 27,-0.0 0, 0.0 25,-0.0 -0.115 123.7 -3.1 -67.9 130.8 42.3 38.8 30.3 86 87 A G T 3 S- 0 0 78 1,-0.2 2,-0.1 25,-0.1 26,-0.1 0.749 79.8-178.9 67.7 22.8 41.0 35.3 29.5 87 88 A A < - 0 0 9 -3,-1.2 26,-2.2 24,-0.5 2,-0.4 -0.385 0.4-177.4 -54.0 131.0 39.9 34.6 33.1 88 89 A R E -j 113 0E 143 24,-0.2 2,-0.5 -2,-0.1 26,-0.2 -0.998 14.7-156.7-139.7 127.7 38.4 31.1 33.5 89 90 A V E -j 114 0E 2 24,-3.4 26,-2.6 -2,-0.4 2,-0.4 -0.927 12.3-143.3-107.8 123.0 36.9 29.6 36.6 90 91 A D E +j 115 0E 88 -2,-0.5 26,-0.2 24,-0.2 -30,-0.1 -0.733 24.7 170.4 -80.1 131.2 36.8 25.7 36.8 91 92 A C > + 0 0 0 24,-2.7 3,-1.5 -2,-0.4 6,-0.3 0.816 17.3 143.6-109.0 -53.3 33.6 24.6 38.6 92 93 A G T 3 S- 0 0 24 23,-0.5 6,-0.2 1,-0.3 5,-0.0 0.044 77.8 -7.6 48.8-138.7 33.4 20.8 38.2 93 94 A L T 3 S+ 0 0 134 1,-0.2 2,-1.9 2,-0.1 -1,-0.3 0.624 113.4 92.1 -67.5 -13.6 31.9 18.7 41.1 94 95 A A X> + 0 0 1 -3,-1.5 3,-1.5 1,-0.2 4,-0.9 -0.586 52.2 177.9 -81.5 78.0 31.8 21.8 43.3 95 96 A G H 3> S+ 0 0 20 -2,-1.9 4,-1.0 1,-0.3 -1,-0.2 0.644 74.0 73.9 -55.8 -8.8 28.3 22.8 42.4 96 97 A T H 3> S+ 0 0 9 2,-0.2 4,-2.5 1,-0.2 3,-0.4 0.916 88.0 52.2 -76.4 -41.6 29.1 25.5 44.9 97 98 A V H <> S+ 0 0 0 -3,-1.5 4,-2.3 -6,-0.3 -1,-0.2 0.911 108.4 53.3 -59.7 -41.7 31.4 27.6 42.7 98 99 A L H < S+ 0 0 10 -4,-0.9 -1,-0.2 1,-0.2 -2,-0.2 0.794 116.5 38.2 -59.5 -37.2 28.8 27.6 40.0 99 100 A R H < S+ 0 0 36 -4,-1.0 -2,-0.2 -3,-0.4 -1,-0.2 0.731 124.8 33.9 -87.5 -28.1 26.2 28.9 42.3 100 101 A F H < S+ 0 0 1 -4,-2.5 4,-0.4 2,-0.1 -3,-0.2 0.728 113.1 51.7-101.0 -22.7 28.1 31.3 44.5 101 102 A V S >X S+ 0 0 0 -4,-2.3 4,-1.9 -5,-0.4 3,-0.9 0.835 86.7 72.3 -93.7 -34.8 30.8 32.9 42.2 102 103 A P H 3> S+ 0 0 0 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.859 96.4 54.7 -49.1 -45.4 29.0 34.3 39.0 103 104 A P H 34 S+ 0 0 1 0, 0.0 4,-0.5 0, 0.0 -2,-0.1 0.844 108.8 49.9 -54.4 -39.2 27.4 37.2 40.9 104 105 A L H X4 S+ 0 0 0 -3,-0.9 3,-1.1 -4,-0.4 4,-0.3 0.885 107.1 53.6 -66.1 -41.6 31.0 38.2 42.1 105 106 A A H >< S+ 0 0 0 -4,-1.9 3,-1.8 1,-0.2 5,-0.3 0.851 99.4 63.8 -59.3 -33.8 32.3 38.0 38.5 106 107 A A T 3< S+ 0 0 4 -4,-1.6 45,-1.2 1,-0.3 47,-0.6 0.748 92.3 64.9 -65.9 -19.4 29.5 40.4 37.4 107 108 A L T < S+ 0 0 35 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.625 92.9 76.2 -77.4 -16.9 31.1 43.0 39.6 108 109 A G S < S- 0 0 4 -3,-1.8 44,-2.8 -4,-0.3 45,-0.2 -0.208 82.9-126.4 -80.7-178.5 34.2 43.1 37.5 109 110 A S S S+ 0 0 102 42,-0.2 -3,-0.1 43,-0.1 -1,-0.0 0.219 80.9 65.6-119.5 16.6 34.5 44.7 34.1 110 111 A V S S- 0 0 37 -5,-0.3 40,-1.5 38,-0.1 2,-0.2 -0.866 89.3 -86.8-129.5 164.0 35.8 41.9 32.0 111 112 A P E - K 0 149E 44 0, 0.0 -24,-0.5 0, 0.0 2,-0.4 -0.526 36.2-166.8 -72.4 138.1 34.4 38.5 30.7 112 113 A V E - K 0 148E 0 36,-2.2 36,-3.1 -2,-0.2 2,-0.4 -0.997 10.1-146.2-127.8 122.6 34.9 35.5 33.0 113 114 A T E -jK 88 147E 18 -26,-2.2 -24,-3.4 -2,-0.4 2,-0.5 -0.781 6.2-158.5 -91.5 131.1 34.3 32.0 31.6 114 115 A F E +jK 89 146E 0 32,-3.2 32,-2.1 -2,-0.4 2,-0.3 -0.937 22.9 168.4-109.3 126.0 32.9 29.3 33.9 115 116 A D E +j 90 0E 48 -26,-2.6 -24,-2.7 -2,-0.5 -23,-0.5 -0.931 15.8 143.9-140.4 163.4 33.5 25.8 32.8 116 117 A G 0 0 12 -2,-0.3 -2,-0.0 -25,-0.2 -27,-0.0 -0.906 360.0 360.0-175.8 176.2 33.3 22.2 33.8 117 118 A D 0 0 172 -2,-0.3 -1,-0.2 28,-0.0 27,-0.1 0.950 360.0 360.0 -81.4 360.0 32.5 18.9 32.1 118 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 119 120 A Q > 0 0 169 0, 0.0 3,-1.2 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 163.8 26.9 15.1 32.0 120 121 A A T 3 + 0 0 110 1,-0.2 0, 0.0 4,-0.0 0, 0.0 0.860 360.0 50.8 -56.4 -39.8 23.7 14.4 30.1 121 122 A R T 3 S+ 0 0 215 2,-0.1 -1,-0.2 3,-0.0 2,-0.1 0.370 95.4 95.7 -84.9 2.4 22.3 12.7 33.3 122 123 A G S < S- 0 0 38 -3,-1.2 0, 0.0 1,-0.1 0, 0.0 -0.434 90.4 -75.4 -91.8 168.9 23.2 15.7 35.6 123 124 A R - 0 0 148 -2,-0.1 -1,-0.1 1,-0.1 2,-0.1 -0.420 51.7-121.3 -64.9 126.4 21.1 18.6 36.8 124 125 A P - 0 0 95 0, 0.0 4,-0.2 0, 0.0 19,-0.1 -0.420 18.1-162.3 -67.5 144.0 20.6 21.2 34.1 125 126 A I >> + 0 0 20 17,-0.3 4,-2.2 1,-0.1 3,-0.7 0.430 63.7 102.0-107.2 3.8 21.8 24.7 34.8 126 127 A A H 3> S+ 0 0 35 16,-0.3 4,-2.2 1,-0.2 5,-0.2 0.893 82.0 51.9 -54.6 -42.3 19.8 26.5 32.1 127 128 A P H 3> S+ 0 0 90 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.857 107.0 53.9 -62.8 -34.6 17.2 27.7 34.7 128 129 A L H <> S+ 0 0 14 -3,-0.7 4,-2.1 2,-0.2 -2,-0.2 0.904 109.2 48.1 -59.2 -48.8 20.0 29.1 36.9 129 130 A L H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.880 108.5 54.0 -63.1 -37.8 21.4 31.1 34.0 130 131 A D H X S+ 0 0 94 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.912 108.3 50.1 -61.7 -41.0 17.9 32.4 33.2 131 132 A A H X S+ 0 0 12 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.898 108.2 51.9 -67.6 -41.1 17.5 33.6 36.8 132 133 A L H <>S+ 0 0 2 -4,-2.1 5,-2.4 1,-0.2 -1,-0.2 0.934 110.9 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61.9-123.7 179.5 12.4 7.3 65.3 332 333 A G S S+ 0 0 5 31,-0.4 32,-0.2 -28,-0.2 -1,-0.1 0.609 82.8 97.1 76.6 16.5 11.4 10.3 63.1 333 334 A I > + 0 0 0 30,-1.9 3,-1.2 -3,-0.2 4,-0.4 0.173 34.7 108.9-125.0 14.1 13.7 9.0 60.3 334 335 A A G > S+ 0 0 35 29,-0.5 3,-2.1 1,-0.2 4,-0.3 0.935 77.7 63.4 -54.2 -43.3 11.4 7.1 57.9 335 336 A H G > S+ 0 0 115 1,-0.3 3,-1.6 2,-0.2 -1,-0.2 0.771 86.0 72.9 -53.6 -28.9 11.9 10.0 55.5 336 337 A L G X S+ 0 0 22 -3,-1.2 3,-1.3 1,-0.3 7,-0.4 0.700 79.7 74.8 -62.0 -22.0 15.7 9.2 55.3 337 338 A R G < S+ 0 0 76 -3,-2.1 -1,-0.3 -4,-0.4 -2,-0.2 0.805 91.4 56.7 -58.3 -30.3 14.9 6.1 53.2 338 339 A G G < S+ 0 0 76 -3,-1.6 -1,-0.2 -4,-0.3 -2,-0.2 0.468 84.4 101.4 -82.8 -5.1 14.2 8.4 50.3 339 340 A H S < S- 0 0 90 -3,-1.3 -3,-0.0 2,-0.2 0, 0.0 -0.366 93.7 -98.2 -74.3 159.3 17.7 10.1 50.2 340 341 A E S S+ 0 0 190 1,-0.1 2,-0.6 -2,-0.1 -1,-0.1 0.896 117.5 44.7 -44.4 -51.2 20.3 9.0 47.7 341 342 A T S S- 0 0 43 -5,-0.0 2,-1.5 3,-0.0 -2,-0.2 -0.886 81.5-144.9-100.7 123.1 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353 A N H ><5S+ 0 0 74 -4,-2.0 3,-1.6 -5,-0.3 -2,-0.2 0.885 106.4 58.5 -62.6 -36.2 23.8 -7.2 61.9 353 354 A R H 3<5S+ 0 0 94 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.865 104.0 52.2 -60.1 -37.4 27.0 -8.2 60.0 354 355 A L T 3<5S- 0 0 0 -4,-1.6 19,-2.5 -3,-0.3 -1,-0.3 0.337 132.2 -90.2 -84.5 9.3 29.1 -7.6 63.1 355 356 A G T < 5S+ 0 0 42 -3,-1.6 -3,-0.2 17,-0.2 -2,-0.1 0.638 87.4 128.0 95.6 14.4 26.9 -9.9 65.2 356 357 A G < - 0 0 11 -5,-2.6 2,-0.4 -6,-0.2 -1,-0.2 -0.070 57.8-118.7 -90.4-169.1 24.4 -7.1 66.4 357 358 A T E +R 368 0G 70 11,-0.6 11,-2.5 13,-0.1 2,-0.4 -0.871 39.7 154.0-142.9 98.0 20.7 -6.8 66.4 358 359 A C E -R 367 0G 8 -2,-0.4 2,-0.4 -10,-0.3 9,-0.2 -0.988 19.8-164.8-133.1 123.0 19.1 -3.9 64.5 359 360 A R E -R 366 0G 151 7,-2.8 7,-2.3 -2,-0.4 2,-0.3 -0.897 16.6-132.4-111.2 133.7 15.6 -4.0 63.1 360 361 A E E -R 365 0G 75 -2,-0.4 5,-0.2 5,-0.2 3,-0.0 -0.595 29.0-175.0 -78.3 144.0 14.2 -1.7 60.5 361 362 A T E > -R 364 0G 35 3,-2.6 3,-0.9 -2,-0.3 0, 0.0 -0.901 42.2-100.5-136.0 157.8 10.8 -0.2 61.4 362 363 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.893 125.4 31.2 -47.2 -42.8 8.3 2.0 59.5 363 364 A D T 3 S- 0 0 71 -29,-0.1 -30,-1.9 -30,-0.1 -29,-0.5 0.394 130.3 -67.4 -98.4 2.4 9.6 5.1 61.6 364 365 A G E < S- R 0 361G 0 -3,-0.9 -3,-2.6 -33,-0.2 2,-0.3 -0.854 73.3 -25.5 162.5-126.2 13.3 4.1 62.1 365 366 A L E -QR 330 360G 2 -35,-2.2 -35,-2.7 -2,-0.3 2,-0.5 -0.988 29.4-157.5-136.2 141.2 15.4 1.5 63.8 366 367 A V E -QR 329 359G 14 -7,-2.3 -7,-2.8 -2,-0.3 2,-0.5 -0.982 22.0-169.0-117.6 118.2 15.1 -0.6 67.0 367 368 A I E -QR 328 358G 1 -39,-2.9 -39,-2.6 -2,-0.5 2,-0.6 -0.931 14.6-162.1-115.6 130.1 18.5 -1.6 68.3 368 369 A T E -QR 327 357G 46 -11,-2.5 -11,-0.6 -2,-0.5 -41,-0.2 -0.895 28.4-126.2-103.4 117.0 19.2 -4.2 70.9 369 370 A A + 0 0 1 -43,-3.0 -44,-3.2 -2,-0.6 -48,-0.1 -0.389 44.5 155.5 -64.2 131.0 22.7 -3.8 72.3 370 371 A T - 0 0 49 -50,-0.6 -13,-0.1 -46,-0.2 -48,-0.0 -0.995 49.3 -79.6-152.5 154.0 24.7 -7.0 72.1 371 372 A P - 0 0 96 0, 0.0 2,-0.2 0, 0.0 25,-0.1 -0.221 49.7-150.9 -57.9 138.7 28.4 -8.0 72.0 372 373 A L - 0 0 32 -16,-0.0 -17,-0.2 -52,-0.0 -18,-0.1 -0.639 2.8-140.9-109.5 168.8 29.9 -7.6 68.5 373 374 A R - 0 0 158 -19,-2.5 -17,-0.1 -2,-0.2 23,-0.1 -0.825 33.3 -80.0-125.7 165.8 32.7 -9.4 66.6 374 375 A P + 0 0 75 0, 0.0 2,-0.3 0, 0.0 25,-0.3 -0.267 66.3 120.8 -60.5 153.8 35.4 -8.3 64.3 375 376 A G E -b 399 0A 20 23,-1.3 25,-2.1 2,-0.0 2,-0.7 -0.959 63.9 -64.9 169.2 178.9 34.6 -7.7 60.7 376 377 A I E -b 400 0A 77 -2,-0.3 2,-0.6 23,-0.2 25,-0.2 -0.846 41.5-155.3 -95.9 112.9 34.5 -5.4 57.7 377 378 A W E -b 401 0A 2 23,-2.6 25,-2.5 -2,-0.7 2,-0.4 -0.783 16.1-137.1 -86.8 117.8 32.1 -2.5 58.3 378 379 A R - 0 0 109 -2,-0.6 -28,-0.1 23,-0.2 23,-0.1 -0.611 18.7-170.3 -82.0 135.8 30.8 -1.1 55.0 379 380 A A > - 0 0 0 -2,-0.4 3,-1.8 9,-0.0 6,-0.3 0.592 27.2-140.3 -94.0 -16.7 30.6 2.6 54.5 380 381 A Y T 3 - 0 0 76 1,-0.3 3,-0.1 5,-0.1 -2,-0.1 0.858 68.7 -64.6 56.5 36.0 28.7 2.5 51.2 381 382 A A T 3 S+ 0 0 93 1,-0.2 2,-0.5 22,-0.2 -1,-0.3 0.725 108.7 131.6 55.9 32.3 30.9 5.3 50.0 382 383 A D <> - 0 0 17 -3,-1.8 4,-1.9 1,-0.1 -1,-0.2 -0.945 54.8-150.2-122.2 123.8 29.3 7.5 52.7 383 384 A H H > S+ 0 0 18 -2,-0.5 4,-2.3 23,-0.4 5,-0.2 0.899 98.4 50.1 -60.2 -45.3 31.2 9.6 55.1 384 385 A R H > S+ 0 0 72 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.907 110.0 50.9 -62.5 -38.9 28.7 9.3 58.0 385 386 A M H > S+ 0 0 2 -6,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.870 109.6 51.7 -62.9 -40.3 28.5 5.5 57.7 386 387 A A H X S+ 0 0 0 -4,-1.9 4,-1.8 -7,-0.3 -2,-0.2 0.924 108.5 49.5 -63.3 -43.7 32.3 5.4 57.8 387 388 A M H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.877 106.7 56.7 -65.0 -37.2 32.4 7.5 61.0 388 389 A A H X S+ 0 0 0 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.938 107.0 48.9 -58.2 -42.5 29.8 5.2 62.6 389 390 A G H X S+ 0 0 0 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.877 108.2 54.7 -64.6 -35.3 32.1 2.2 62.0 390 391 A A H X S+ 0 0 0 -4,-1.8 4,-0.8 2,-0.2 -1,-0.2 0.930 107.1 49.8 -63.4 -40.2 34.9 4.2 63.6 391 392 A I H >X S+ 0 0 0 -4,-2.3 3,-1.1 1,-0.2 4,-0.6 0.940 111.3 49.0 -62.6 -47.9 32.9 4.7 66.7 392 393 A I H >X S+ 0 0 1 -4,-2.2 3,-1.7 1,-0.2 4,-1.3 0.924 105.3 59.8 -57.9 -41.2 32.1 1.0 66.9 393 394 A G H 3< S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.3 6,-0.2 0.667 89.1 70.7 -61.4 -22.9 35.7 0.2 66.4 394 395 A L H << S+ 0 0 3 -3,-1.1 -386,-2.8 -4,-0.8 -1,-0.3 0.828 114.6 26.3 -60.1 -30.7 36.7 2.1 69.6 395 396 A R H << S+ 0 0 111 -3,-1.7 2,-0.5 -4,-0.6 -2,-0.2 0.515 116.6 62.4-110.9 -17.5 35.0 -0.7 71.5 396 397 A V S >< S- 0 0 16 -4,-1.3 3,-1.0 -23,-0.1 -1,-0.2 -0.960 76.5-137.1-118.3 111.7 35.3 -3.7 69.3 397 398 A A T 3 S+ 0 0 68 -2,-0.5 -3,-0.1 1,-0.2 -2,-0.0 -0.366 84.4 27.4 -63.8 142.0 38.7 -5.0 68.3 398 399 A G T 3 S+ 0 0 37 1,-0.3 -23,-1.3 -393,-0.2 2,-0.4 0.633 75.4 143.8 84.4 11.8 39.1 -6.0 64.7 399 400 A V E < - b 0 375A 1 -3,-1.0 -394,-2.0 -394,-0.3 2,-0.4 -0.727 26.8-172.1 -82.8 132.9 36.6 -3.7 63.0 400 401 A E E -Ab 4 376A 60 -25,-2.1 -23,-2.6 -2,-0.4 2,-0.4 -1.000 19.9-136.3-128.7 127.3 37.8 -2.5 59.7 401 402 A V E -Ab 3 377A 0 -398,-2.7 -398,-2.9 -2,-0.4 3,-0.3 -0.738 20.1-133.3 -81.5 134.7 36.0 0.1 57.6 402 403 A D S S+ 0 0 44 -25,-2.5 2,-0.3 -2,-0.4 -1,-0.1 0.888 84.0 1.6 -63.4 -43.4 36.0 -1.0 54.0 403 404 A D > - 0 0 90 -401,-0.1 3,-1.1 -400,-0.1 -1,-0.3 -0.847 52.6-170.8-149.5 113.0 37.1 2.2 52.4 404 405 A I T >> S+ 0 0 27 -403,-0.4 4,-2.0 -3,-0.3 3,-1.8 0.593 75.3 88.2 -80.3 -8.6 37.9 5.3 54.3 405 406 A A H 3> S+ 0 0 15 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.736 75.6 72.4 -60.7 -18.8 38.1 7.4 51.1 406 407 A A H <4 S+ 0 0 13 -3,-1.1 -23,-0.4 1,-0.2 4,-0.3 0.812 108.8 31.6 -61.4 -33.7 34.4 7.9 51.7 407 408 A T H X> S+ 0 0 0 -3,-1.8 4,-3.2 -4,-0.2 3,-0.6 0.792 113.4 59.9 -93.4 -39.8 35.3 10.2 54.5 408 409 A T H 3< S+ 0 0 44 -4,-2.0 -2,-0.2 1,-0.2 -3,-0.2 0.809 97.9 59.3 -69.4 -24.7 38.6 11.6 53.2 409 410 A K T 3< S+ 0 0 163 -4,-1.9 -357,-0.4 -5,-0.2 -1,-0.2 0.885 119.4 30.4 -65.2 -32.8 37.0 13.1 50.2 410 411 A T T <4 S+ 0 0 69 -3,-0.6 -2,-0.2 -4,-0.3 -1,-0.1 0.850 139.7 17.1 -88.0 -44.7 34.7 15.2 52.6 411 412 A L >< - 0 0 0 -4,-3.2 3,-1.9 1,-0.1 -1,-0.2 -0.786 67.3-175.1-134.1 82.5 37.0 15.6 55.6 412 413 A P T 3 S+ 0 0 55 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.807 83.5 53.6 -52.4 -33.8 40.7 14.9 54.5 413 414 A E T 3> S+ 0 0 47 -363,-0.2 4,-2.7 1,-0.2 5,-0.3 0.572 81.4 96.4 -81.2 -5.3 42.0 15.3 58.0 414 415 A F H <> S+ 0 0 0 -3,-1.9 4,-2.9 1,-0.2 5,-0.3 0.892 80.9 47.1 -59.0 -50.7 39.6 12.8 59.6 415 416 A P H > S+ 0 0 25 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.913 117.4 43.4 -63.0 -38.0 41.8 9.6 59.7 416 417 A R H > S+ 0 0 142 -4,-0.3 4,-2.5 2,-0.2 5,-0.2 0.949 115.7 46.3 -71.4 -42.6 44.8 11.4 61.1 417 418 A L H X S+ 0 0 25 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.889 112.9 51.4 -64.3 -40.1 42.8 13.4 63.7 418 419 A W H X S+ 0 0 0 -4,-2.9 4,-2.1 -5,-0.3 -1,-0.2 0.943 112.2 46.0 -63.1 -47.3 40.9 10.3 64.8 419 420 A A H < S+ 0 0 56 -4,-2.1 -2,-0.2 -5,-0.3 -1,-0.2 0.896 111.4 51.8 -62.3 -40.7 44.1 8.3 65.2 420 421 A E H < S+ 0 0 122 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.888 109.5 52.0 -63.8 -36.8 45.7 11.2 67.2 421 422 A M H < 0 0 12 -4,-2.0 -408,-0.5 -5,-0.2 -2,-0.2 0.916 360.0 360.0 -66.3 -44.9 42.7 11.3 69.5 422 423 A V < 0 0 58 -4,-2.1 -414,-0.1 -5,-0.1 -415,-0.1 -0.402 360.0 360.0 -73.9 360.0 42.8 7.6 70.3