==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 18-APR-12 4EQ4 . COMPND 2 MOLECULE: 4-SUBSTITUTED BENZOATES-GLUTAMATE LIGASE GH3.12; . SOURCE 2 ORGANISM_SCIENTIFIC: ARABIDOPSIS THALIANA; . AUTHOR C.ZUBIETA,M.NANAO,J.JEZ,C.WESTFALL,U.KAPP . 1076 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42326.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 761 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 57 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 131 12.2 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 . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.6 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 . 83 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 114 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 325 30.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.3 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 3 5 2 3 5 0 0 6 2 3 2 0 1 1 1 0 1 1 0 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 4 0 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 PARALLEL BRIDGES PER LADDER . 2 15 3 0 1 5 0 2 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 . 3 1 3 2 0 0 0 0 2 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 8 A N > 0 0 102 0, 0.0 4,-1.9 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 50.5 40.8 10.5 -17.5 2 9 A E H > + 0 0 148 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.761 360.0 60.4 -63.8 -30.3 44.5 10.1 -18.1 3 10 A T H > S+ 0 0 110 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.918 106.9 46.5 -66.0 -42.2 45.4 12.9 -15.7 4 11 A F H > S+ 0 0 8 -3,-0.3 4,-3.2 2,-0.2 5,-0.2 0.961 111.1 49.6 -64.2 -54.2 43.7 11.0 -12.8 5 12 A E H X S+ 0 0 98 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.859 115.0 45.6 -53.6 -41.3 45.3 7.6 -13.5 6 13 A K H X S+ 0 0 124 -4,-2.0 4,-2.8 2,-0.2 -1,-0.2 0.939 111.2 51.7 -67.2 -48.7 48.7 9.3 -13.7 7 14 A Q H X S+ 0 0 67 -4,-2.6 4,-2.6 -5,-0.2 -2,-0.2 0.920 113.5 44.9 -54.0 -46.6 48.1 11.3 -10.6 8 15 A L H X S+ 0 0 9 -4,-3.2 4,-2.7 2,-0.2 5,-0.2 0.924 112.5 49.0 -68.5 -44.3 47.1 8.2 -8.7 9 16 A K H X S+ 0 0 138 -4,-2.2 4,-1.7 -5,-0.2 5,-0.3 0.939 113.1 49.6 -60.6 -45.8 49.9 5.9 -9.9 10 17 A D H X S+ 0 0 63 -4,-2.8 4,-2.1 1,-0.2 3,-0.3 0.933 112.1 47.3 -56.1 -51.4 52.4 8.7 -9.1 11 18 A L H < S+ 0 0 16 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.909 117.4 42.3 -56.4 -43.6 50.9 9.2 -5.5 12 19 A T H < S+ 0 0 0 -4,-2.7 389,-1.9 1,-0.2 3,-0.2 0.634 118.1 43.1 -86.7 -15.3 51.0 5.5 -4.8 13 20 A S H < S+ 0 0 29 -4,-1.7 3,-0.3 -3,-0.3 -1,-0.2 0.809 111.4 49.3 -95.7 -37.2 54.4 4.6 -6.3 14 21 A N X + 0 0 77 -4,-2.1 4,-2.6 -5,-0.3 5,-0.3 -0.116 70.0 135.0 -97.5 36.6 56.5 7.4 -5.0 15 22 A V H > + 0 0 2 -3,-0.2 4,-2.4 1,-0.2 5,-0.2 0.890 67.9 49.5 -54.8 -46.9 55.4 7.1 -1.4 16 23 A K H > S+ 0 0 103 -3,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.903 115.2 40.9 -63.0 -46.6 58.9 7.4 0.2 17 24 A S H > S+ 0 0 58 2,-0.2 4,-3.3 1,-0.2 5,-0.3 0.907 114.1 52.5 -71.4 -41.6 60.0 10.5 -1.7 18 25 A I H X S+ 0 0 37 -4,-2.6 4,-2.9 2,-0.2 -2,-0.2 0.927 112.2 46.9 -58.2 -44.3 56.7 12.3 -1.4 19 26 A Q H X S+ 0 0 6 -4,-2.4 4,-2.9 -5,-0.3 -2,-0.2 0.944 114.0 46.4 -62.2 -48.5 56.7 11.7 2.3 20 27 A D H X S+ 0 0 35 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.894 115.1 47.3 -63.7 -40.7 60.3 12.9 2.7 21 28 A N H X S+ 0 0 101 -4,-3.3 4,-2.6 2,-0.2 -1,-0.2 0.917 111.3 51.5 -62.3 -45.2 59.6 15.9 0.5 22 29 A L H X S+ 0 0 10 -4,-2.9 4,-2.2 -5,-0.3 5,-0.2 0.944 106.7 54.2 -56.6 -48.9 56.4 16.6 2.5 23 30 A L H X S+ 0 0 0 -4,-2.9 4,-2.7 1,-0.2 -1,-0.2 0.884 110.7 45.6 -52.9 -41.4 58.3 16.5 5.7 24 31 A E H X S+ 0 0 87 -4,-1.5 4,-2.6 2,-0.2 -1,-0.2 0.890 109.1 55.5 -67.6 -43.9 60.8 19.1 4.4 25 32 A E H < S+ 0 0 97 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.842 114.7 40.3 -58.5 -35.1 58.0 21.3 3.1 26 33 A I H < S+ 0 0 1 -4,-2.2 4,-0.5 -5,-0.2 -2,-0.2 0.896 119.6 43.1 -79.3 -43.6 56.5 21.3 6.6 27 34 A I H >< S+ 0 0 2 -4,-2.7 3,-1.5 -5,-0.2 4,-0.4 0.926 100.5 66.0 -73.3 -44.4 59.7 21.6 8.6 28 35 A T G >< S+ 0 0 71 -4,-2.6 3,-1.0 1,-0.3 -1,-0.2 0.861 106.8 38.5 -50.2 -52.6 61.6 24.3 6.7 29 36 A P G 3 S+ 0 0 79 0, 0.0 3,-0.3 0, 0.0 -1,-0.3 0.663 115.5 56.9 -75.5 -9.2 59.4 27.3 7.2 30 37 A N G X S+ 0 0 9 -3,-1.5 3,-1.8 -4,-0.5 6,-0.4 0.323 71.4 103.5-102.7 5.4 58.7 26.1 10.8 31 38 A T T < S+ 0 0 9 -3,-1.0 -1,-0.2 -4,-0.4 -3,-0.1 0.615 82.3 49.1 -68.1 -16.3 62.3 26.0 12.1 32 39 A K T 3 S+ 0 0 146 -3,-0.3 -1,-0.3 -4,-0.1 -2,-0.1 0.296 82.7 117.9-104.3 8.5 62.0 29.3 14.0 33 40 A T S <> S- 0 0 3 -3,-1.8 4,-2.4 1,-0.1 5,-0.2 -0.384 77.4-117.1 -63.1 154.2 58.7 28.3 15.8 34 41 A E H > S+ 0 0 78 41,-1.1 4,-1.5 2,-0.2 43,-0.2 0.868 114.7 51.5 -57.2 -39.3 59.0 28.2 19.6 35 42 A Y H > S+ 0 0 7 41,-2.2 4,-1.2 2,-0.2 -1,-0.2 0.937 114.0 39.8 -68.1 -48.7 58.2 24.5 19.4 36 43 A L H 4>S+ 0 0 0 -6,-0.4 5,-2.5 1,-0.2 -1,-0.2 0.850 112.5 56.1 -71.8 -37.3 60.8 23.5 16.9 37 44 A Q H ><5S+ 0 0 110 -4,-2.4 3,-1.6 1,-0.2 -1,-0.2 0.885 103.1 58.0 -57.2 -38.6 63.4 25.8 18.4 38 45 A R H 3<5S+ 0 0 142 -4,-1.5 -2,-0.2 1,-0.3 -1,-0.2 0.882 108.8 43.1 -62.0 -39.2 62.8 23.9 21.6 39 46 A F T 3<5S- 0 0 30 -4,-1.2 -1,-0.3 2,-0.1 -2,-0.2 0.081 115.4-114.9 -98.9 24.4 63.8 20.6 20.0 40 47 A L T < 5 + 0 0 109 -3,-1.6 2,-1.5 1,-0.2 -3,-0.2 0.715 60.9 152.8 58.7 27.4 66.7 22.1 18.2 41 48 A I < + 0 0 1 -5,-2.5 -1,-0.2 1,-0.2 -2,-0.1 -0.664 5.0 154.3 -88.3 82.7 65.3 21.5 14.7 42 49 A D + 0 0 88 -2,-1.5 2,-0.3 1,-0.1 -1,-0.2 0.555 65.0 13.4 -93.5 -9.1 67.1 24.4 13.0 43 50 A R S S- 0 0 148 -3,-0.2 2,-0.5 2,-0.1 -1,-0.1 -0.977 95.9 -78.1-151.2 159.9 67.0 22.8 9.6 44 51 A F + 0 0 59 -2,-0.3 2,-0.2 -20,-0.1 -20,-0.1 -0.542 62.9 147.8 -56.2 116.9 65.4 20.1 7.7 45 52 A D > - 0 0 72 -2,-0.5 4,-2.8 1,-0.1 5,-0.2 -0.736 35.5-156.5-158.4 101.6 67.2 17.0 8.8 46 53 A K H > S+ 0 0 44 1,-0.2 4,-2.3 -2,-0.2 5,-0.2 0.816 91.9 46.9 -55.3 -40.6 65.1 13.9 8.9 47 54 A E H > S+ 0 0 137 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.890 110.9 51.1 -74.2 -35.5 67.2 12.0 11.5 48 55 A L H > S+ 0 0 43 2,-0.2 4,-3.2 1,-0.2 5,-0.5 0.950 110.4 51.8 -59.0 -47.1 67.5 15.0 13.8 49 56 A F H X S+ 0 0 2 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.934 115.0 40.1 -52.3 -52.5 63.7 15.3 13.6 50 57 A K H < S+ 0 0 55 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.828 120.1 47.2 -69.0 -31.1 63.2 11.6 14.5 51 58 A K H < S+ 0 0 145 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.892 125.9 21.7 -73.9 -42.3 65.9 11.7 17.1 52 59 A N H < S+ 0 0 59 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.663 99.2 83.3-113.1 -24.3 65.0 14.9 18.9 53 60 A V S < S- 0 0 3 -4,-1.9 -17,-0.0 -5,-0.5 2,-0.0 -0.779 77.5-128.6 -86.0 123.3 61.3 15.8 18.4 54 61 A P - 0 0 45 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 -0.334 10.3-118.6 -75.5 152.6 59.2 13.8 20.9 55 62 A I - 0 0 52 -5,-0.1 2,-0.3 332,-0.1 332,-0.2 -0.743 47.1-167.9 -80.6 136.2 56.2 11.6 20.0 56 63 A V B -a 387 0A 7 330,-2.6 332,-3.2 -2,-0.4 2,-0.2 -0.909 27.3-141.0-132.5 154.9 53.3 13.2 21.8 57 64 A S >> - 0 0 30 -2,-0.3 4,-1.2 330,-0.2 3,-0.7 -0.608 46.4 -98.7 -93.2 168.0 49.7 12.8 22.9 58 65 A Y H 3> S+ 0 0 13 1,-0.2 4,-0.6 330,-0.2 3,-0.3 0.869 126.0 56.9 -49.0 -41.3 47.2 15.7 22.9 59 66 A E H 34 S+ 0 0 93 1,-0.2 3,-0.3 2,-0.2 -1,-0.2 0.797 98.2 58.6 -66.6 -33.6 47.9 16.1 26.6 60 67 A D H <4 S+ 0 0 94 -3,-0.7 -1,-0.2 1,-0.2 -2,-0.2 0.891 116.8 32.2 -62.7 -38.3 51.7 16.5 26.1 61 68 A I H >X S+ 0 0 6 -4,-1.2 4,-1.9 -3,-0.3 3,-1.4 0.362 85.6 107.5-105.6 6.1 51.2 19.6 23.9 62 69 A K H 3X S+ 0 0 73 -4,-0.6 4,-2.9 1,-0.3 5,-0.2 0.814 72.7 61.0 -54.8 -37.5 48.0 21.1 25.4 63 70 A P H 3> S+ 0 0 79 0, 0.0 4,-1.0 0, 0.0 -1,-0.3 0.839 108.1 46.7 -60.7 -29.0 49.8 24.0 27.0 64 71 A Y H <> S+ 0 0 25 -3,-1.4 4,-1.7 2,-0.2 -2,-0.2 0.900 112.9 47.7 -75.3 -46.0 50.9 25.0 23.5 65 72 A L H X S+ 0 0 2 -4,-1.9 4,-2.6 1,-0.2 5,-0.2 0.912 108.5 54.5 -59.3 -44.0 47.4 24.6 22.1 66 73 A D H X S+ 0 0 53 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.850 104.9 56.2 -60.9 -34.8 45.8 26.5 25.0 67 74 A R H <>S+ 0 0 65 -4,-1.0 5,-2.5 -5,-0.2 4,-0.5 0.946 111.7 40.1 -61.0 -50.8 48.1 29.4 24.2 68 75 A V H ><5S+ 0 0 4 -4,-1.7 3,-1.0 1,-0.2 -2,-0.2 0.898 114.0 54.1 -67.7 -40.4 47.0 29.7 20.6 69 76 A V H 3<5S+ 0 0 10 -4,-2.6 77,-2.4 1,-0.2 78,-0.3 0.841 108.1 52.2 -58.1 -34.8 43.3 29.1 21.5 70 77 A N T 3<5S- 0 0 101 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.543 131.7 -87.9 -84.7 -7.8 43.6 32.0 24.0 71 78 A G T < 5S+ 0 0 48 -3,-1.0 -3,-0.2 -4,-0.5 -2,-0.1 0.392 76.7 141.3 122.0 -3.5 45.0 34.4 21.4 72 79 A E < - 0 0 86 -5,-2.5 -1,-0.3 -6,-0.2 4,-0.1 -0.353 65.4 -76.9 -70.2 151.0 48.8 34.0 21.3 73 80 A S > - 0 0 73 1,-0.1 3,-1.7 2,-0.1 4,-0.2 -0.192 33.5-128.8 -52.1 131.2 50.6 34.1 18.0 74 81 A S G >> S+ 0 0 12 1,-0.3 4,-2.7 8,-0.1 3,-1.8 0.717 98.1 83.1 -43.1 -31.2 50.2 31.0 15.8 75 82 A D G 34 + 0 0 79 1,-0.3 -41,-1.1 2,-0.2 -1,-0.3 0.437 66.0 83.5 -70.9 1.1 54.0 31.1 15.5 76 83 A V G <4 S- 0 0 7 -3,-1.7 -41,-2.2 -43,-0.2 -1,-0.3 0.904 122.4 -3.8 -57.6 -43.9 54.4 29.3 18.8 77 84 A I T <4 S+ 0 0 3 -3,-1.8 2,-0.4 1,-0.3 -2,-0.2 0.610 134.2 38.9-128.4 -21.5 53.8 26.1 16.8 78 85 A S < - 0 0 0 -4,-2.7 4,-0.3 304,-0.1 -1,-0.3 -0.968 44.6-162.8-142.8 126.9 53.0 26.9 13.2 79 86 A A S S+ 0 0 39 -2,-0.4 2,-0.8 -4,-0.1 -4,-0.1 0.560 84.9 82.4 -80.6 -7.8 54.4 29.4 10.8 80 87 A R S S- 0 0 92 -6,-0.1 -3,-0.1 301,-0.1 -1,-0.0 -0.903 104.7-106.9 -93.6 113.7 51.3 28.8 8.7 81 88 A T - 0 0 85 -2,-0.8 2,-0.6 1,-0.1 -2,-0.1 -0.113 23.6-128.9 -54.0 125.9 48.9 31.0 10.5 82 89 A I + 0 0 5 -4,-0.3 20,-0.2 1,-0.1 -8,-0.1 -0.652 31.2 174.8 -73.1 115.9 46.3 29.2 12.6 83 90 A T - 0 0 68 18,-1.6 2,-0.3 -2,-0.6 19,-0.2 0.258 59.8 -22.9-108.0 8.9 42.9 30.6 11.5 84 91 A G E -J 101 0B 1 17,-1.0 17,-1.8 64,-0.2 2,-0.3 -0.983 64.3-103.1 170.8-171.5 40.6 28.4 13.5 85 92 A F E -Jk 100 150B 3 64,-2.1 66,-2.6 -2,-0.3 2,-0.5 -0.964 15.7-129.5-142.4 156.0 40.2 25.0 15.3 86 93 A L E -Jk 99 151B 0 13,-3.0 13,-2.9 -2,-0.3 2,-0.7 -0.917 17.7-139.0-107.5 134.9 38.7 21.6 14.8 87 94 A L E -J 98 0B 25 64,-2.9 66,-0.4 -2,-0.5 11,-0.2 -0.821 23.8-151.4 -92.5 115.8 36.5 20.1 17.5 88 95 A S E - 0 0 10 9,-2.9 9,-0.2 -2,-0.7 232,-0.0 -0.502 19.5-132.8 -84.9 154.5 37.3 16.4 17.8 89 96 A S E S+ 0 0 34 -2,-0.2 332,-0.4 7,-0.1 397,-0.2 0.792 89.0 86.6 -65.6 -35.6 34.9 13.6 18.9 90 97 A G E S- 0 0 5 330,-0.1 7,-2.0 7,-0.1 2,-0.3 -0.347 74.0-144.8 -67.8 149.4 37.6 12.4 21.1 91 98 A T E -J 96 0B 14 330,-0.2 2,-0.4 5,-0.2 5,-0.3 -0.756 13.9-148.2-116.8 164.5 37.8 14.0 24.6 92 99 A S E > S-J 95 0B 25 3,-3.5 3,-1.0 -2,-0.3 -2,-0.0 -0.808 83.1 -35.4-132.4 94.9 40.4 15.0 27.0 93 100 A G T 3 S- 0 0 87 -2,-0.4 2,-0.6 1,-0.3 3,-0.1 0.950 127.3 -38.4 60.9 51.8 39.2 14.8 30.6 94 101 A G T 3 S+ 0 0 37 1,-0.2 391,-0.6 388,-0.0 -1,-0.3 -0.391 120.9 93.2 101.0 -55.9 35.7 15.8 29.7 95 102 A A E < S-J 92 0B 61 -3,-1.0 -3,-3.5 -2,-0.6 -1,-0.2 -0.382 80.3-108.3 -77.6 150.0 36.3 18.5 27.1 96 103 A Q E -J 91 0B 40 -5,-0.3 2,-0.3 -3,-0.1 -5,-0.2 -0.446 41.5-107.4 -64.1 145.7 36.4 17.9 23.4 97 104 A K E - 0 0 27 -7,-2.0 -9,-2.9 -9,-0.2 2,-0.6 -0.602 27.1-147.1 -78.0 141.7 39.9 18.2 21.9 98 105 A X E -J 87 0B 17 -2,-0.3 -11,-0.2 -11,-0.2 -29,-0.1 -0.925 12.2-162.5-115.8 109.9 40.6 21.2 19.9 99 106 A X E -J 86 0B 2 -13,-2.9 -13,-3.0 -2,-0.6 223,-0.0 -0.729 24.6-110.4 -95.7 139.4 43.0 20.7 17.1 100 107 A P E -J 85 0B 5 0, 0.0 2,-0.3 0, 0.0 -15,-0.2 -0.309 43.5-173.6 -65.9 151.7 44.7 23.7 15.3 101 108 A W E +J 84 0B 33 -17,-1.8 -18,-1.6 280,-0.1 -17,-1.0 -0.978 21.7 161.3-152.6 150.1 43.6 24.4 11.8 102 109 A N > - 0 0 5 -2,-0.3 3,-1.7 -20,-0.2 4,-0.5 -0.911 60.1 -75.2-156.0-174.0 44.1 26.4 8.7 103 110 A N T 3> S+ 0 0 79 -2,-0.3 4,-2.0 1,-0.3 3,-0.2 0.601 114.8 78.4 -73.3 -9.3 43.2 26.2 5.1 104 111 A K H 3> S+ 0 0 24 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.847 88.7 60.0 -59.9 -32.3 45.8 23.5 4.4 105 112 A Y H <> S+ 0 0 26 -3,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.914 108.7 42.5 -59.7 -41.4 43.3 21.1 6.0 106 113 A L H > S+ 0 0 1 -4,-0.5 4,-2.8 2,-0.2 5,-0.3 0.789 108.8 57.9 -81.0 -27.8 40.7 22.0 3.3 107 114 A D H X S+ 0 0 75 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.964 113.1 41.0 -60.7 -50.9 43.3 21.9 0.5 108 115 A N H X S+ 0 0 10 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.926 115.0 51.9 -59.2 -44.8 43.9 18.3 1.5 109 116 A L H X S+ 0 0 11 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.919 111.1 45.3 -62.3 -47.7 40.2 17.6 2.0 110 117 A T H X S+ 0 0 26 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.841 110.0 56.1 -66.9 -31.5 39.2 18.9 -1.4 111 118 A F H X S+ 0 0 44 -4,-1.9 4,-2.3 -5,-0.3 -2,-0.2 0.931 110.1 45.5 -60.2 -45.1 42.1 17.0 -3.0 112 119 A I H X S+ 0 0 0 -4,-2.3 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360.0 -61.7 -1.7 34.7 -20.1 29.2 520 542 A Q 0 0 188 -5,-0.2 -2,-0.2 0, 0.0 -3,-0.1 0.199 360.0 360.0-100.6 360.0 37.1 -18.5 26.7 521 ! 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 0.0 522 549 A Y 0 0 137 0, 0.0 2,-0.3 0, 0.0 -8,-0.1 0.000 360.0 360.0 360.0 162.0 41.1 -11.5 35.3 523 550 A K - 0 0 114 -9,-0.1 3,-0.0 -6,-0.0 -6,-0.0 -0.873 360.0-141.1-143.8 108.8 39.3 -8.5 33.8 524 551 A T - 0 0 12 -2,-0.3 2,-0.1 1,-0.1 -10,-0.1 -0.452 34.6-116.0 -61.8 133.9 35.6 -8.0 33.1 525 552 A P - 0 0 44 0, 0.0 -80,-0.1 0, 0.0 -78,-0.1 -0.436 11.1-149.7 -68.4 144.3 35.1 -6.2 29.8 526 553 A R S S+ 0 0 36 -80,-0.2 2,-0.3 1,-0.1 -80,-0.1 0.445 86.9 37.6 -96.7 -0.6 33.5 -2.8 30.0 527 554 A C - 0 0 51 -81,-0.2 2,-0.4 -67,-0.0 -79,-0.2 -0.993 68.3-162.4-139.8 156.1 32.0 -3.5 26.6 528 555 A I + 0 0 42 -81,-1.7 -79,-0.4 -2,-0.3 -82,-0.0 -0.995 20.8 160.1-136.4 125.0 30.6 -6.6 25.0 529 556 A K + 0 0 185 -2,-0.4 -1,-0.1 -81,-0.1 5,-0.1 0.683 41.8 114.5-109.8 -32.9 30.1 -7.1 21.3 530 557 A S >> - 0 0 43 1,-0.2 4,-1.0 3,-0.1 3,-0.9 -0.183 56.3-151.9 -51.7 111.9 29.9 -10.9 21.2 531 558 A G H >> S+ 0 0 59 1,-0.3 4,-0.7 2,-0.2 3,-0.7 0.889 96.0 50.6 -49.1 -44.9 26.3 -11.8 20.1 532 559 A K H 3> S+ 0 0 90 1,-0.2 4,-0.7 2,-0.2 -1,-0.3 0.732 109.3 49.3 -71.6 -24.2 26.5 -15.1 22.0 533 560 A A H <> S+ 0 0 41 -3,-0.9 4,-0.6 2,-0.2 -1,-0.2 0.534 100.6 64.7 -92.5 -3.9 27.7 -13.4 25.2 534 561 A L H < S+ 0 0 24 -4,-0.6 3,-1.8 1,-0.2 -2,-0.2 0.930 105.7 55.2 -81.0 -44.0 23.4 -11.2 29.8 538 565 A E H 3< S+ 0 0 61 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.515 108.4 50.2 -71.1 -6.5 19.9 -10.9 28.3 539 566 A T T 3< S+ 0 0 114 -4,-0.7 -1,-0.3 -3,-0.2 -2,-0.1 0.114 103.5 56.3-117.5 14.1 18.7 -13.8 30.3 540 567 A C S < S+ 0 0 31 -3,-1.8 -34,-0.8 -5,-0.1 2,-0.5 0.053 76.0 118.7-129.9 21.9 19.9 -12.8 33.7 541 568 A V E +T 505 0E 35 -36,-0.2 -36,-0.2 1,-0.1 3,-0.1 -0.789 33.5 176.4 -87.9 126.9 18.1 -9.4 33.8 542 569 A V E + 0 0 87 -38,-1.5 2,-0.3 -2,-0.5 -1,-0.1 0.604 69.6 9.0-102.6 -19.0 15.6 -9.1 36.6 543 570 A A E -T 504 0E 28 -39,-0.7 -39,-1.9 2,-0.0 2,-0.4 -0.983 59.2-150.1-161.1 147.4 14.7 -5.5 35.8 544 571 A K E +T 503 0E 126 -2,-0.3 2,-0.3 -41,-0.2 -41,-0.2 -0.929 15.8 177.5-118.1 145.3 15.2 -2.7 33.3 545 572 A F E -T 502 0E 16 -43,-2.3 -43,-3.4 -2,-0.4 2,-0.3 -0.991 9.8-154.1-144.8 153.8 15.3 1.0 33.9 546 573 A F E -T 501 0E 93 -2,-0.3 -70,-0.2 -45,-0.2 -45,-0.2 -0.781 25.7 -86.7-125.7 168.0 15.9 4.0 31.7 547 574 A S 0 0 6 -47,-1.7 -1,-0.1 -2,-0.3 -73,-0.1 -0.221 360.0 360.0 -74.6 171.5 17.1 7.6 31.9 548 575 A I 0 0 22 -75,-0.2 -1,-0.2 -74,-0.0 494,-0.1 -0.400 360.0 360.0 93.8 360.0 15.0 10.7 32.7 549 !* 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 0.0 550 9 B E > 0 0 193 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -75.0 -31.9 21.7 43.7 551 10 B T H > + 0 0 116 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.858 360.0 46.0 -67.7 -40.0 -29.6 19.0 45.0 552 11 B F H > S+ 0 0 17 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.950 112.3 51.2 -65.3 -50.0 -26.4 20.8 43.9 553 12 B E H > S+ 0 0 85 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.904 115.7 42.3 -53.5 -44.3 -27.6 24.2 45.2 554 13 B K H X S+ 0 0 120 -4,-2.5 4,-3.0 2,-0.2 -1,-0.2 0.918 110.7 53.5 -70.6 -50.5 -28.4 22.6 48.6 555 14 B Q H X S+ 0 0 65 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.919 113.2 45.4 -47.7 -47.2 -25.3 20.5 48.8 556 15 B L H X S+ 0 0 8 -4,-2.6 4,-3.0 2,-0.2 5,-0.2 0.936 112.2 49.0 -68.4 -46.0 -23.1 23.5 48.2 557 16 B K H X S+ 0 0 131 -4,-1.9 4,-1.1 -5,-0.3 5,-0.2 0.931 114.1 48.3 -58.4 -43.8 -25.0 25.8 50.6 558 17 B D H X S+ 0 0 50 -4,-3.0 4,-2.0 1,-0.2 3,-0.4 0.921 112.2 47.4 -62.8 -46.2 -24.7 23.0 53.2 559 18 B L H < S+ 0 0 15 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.912 117.9 42.2 -59.8 -44.5 -21.0 22.5 52.6 560 19 B T H < S+ 0 0 0 -4,-3.0 389,-2.8 -5,-0.2 390,-0.4 0.538 117.8 44.8 -85.0 -6.9 -20.2 26.2 52.8 561 20 B S H < S+ 0 0 32 -4,-1.1 3,-0.3 -3,-0.4 2,-0.2 0.786 110.1 50.0-101.9 -34.1 -22.5 27.1 55.7 562 21 B N X + 0 0 73 -4,-2.0 4,-2.6 -5,-0.2 5,-0.2 -0.175 69.3 136.4-101.5 41.1 -21.7 24.3 58.1 563 22 B V H > + 0 0 2 1,-0.2 4,-2.5 -2,-0.2 5,-0.2 0.887 68.1 46.4 -61.7 -50.9 -17.9 24.6 58.0 564 23 B K H > S+ 0 0 96 -3,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.918 116.5 46.8 -57.4 -42.2 -17.0 24.3 61.6 565 24 B S H > S+ 0 0 54 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.939 112.1 47.0 -72.3 -43.7 -19.2 21.3 62.1 566 25 B I H X S+ 0 0 38 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.885 114.1 49.5 -64.1 -40.4 -18.1 19.4 59.0 567 26 B Q H X S+ 0 0 7 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.916 111.2 48.3 -64.7 -43.2 -14.5 20.0 59.8 568 27 B D H X S+ 0 0 35 -4,-2.4 4,-1.5 -5,-0.2 -2,-0.2 0.884 114.7 46.0 -67.2 -36.8 -14.9 18.8 63.5 569 28 B N H X S+ 0 0 97 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.857 110.1 53.4 -70.1 -37.3 -16.7 15.7 62.3 570 29 B L H X S+ 0 0 12 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.928 106.6 53.4 -63.7 -43.5 -14.2 15.0 59.6 571 30 B L H X S+ 0 0 0 -4,-2.4 4,-3.2 1,-0.2 5,-0.2 0.925 111.3 45.2 -56.3 -45.6 -11.4 15.1 62.2 572 31 B E H X S+ 0 0 91 -4,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.908 110.8 53.8 -63.0 -44.1 -13.3 12.6 64.3 573 32 B E H < S+ 0 0 101 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.891 116.2 39.8 -57.6 -40.3 -13.9 10.4 61.2 574 33 B I H X S+ 0 0 2 -4,-2.8 4,-0.5 -5,-0.1 -2,-0.2 0.928 120.3 40.8 -73.2 -49.3 -10.2 10.5 60.5 575 34 B I H >X S+ 0 0 0 -4,-3.2 3,-1.3 -5,-0.2 4,-0.7 0.906 98.7 71.3 -73.2 -44.2 -8.8 10.1 64.0 576 35 B T H >< S+ 0 0 72 -4,-2.3 3,-1.1 1,-0.3 4,-0.2 0.863 105.3 35.7 -44.4 -58.6 -11.2 7.5 65.5 577 36 B P H 34 S+ 0 0 63 0, 0.0 3,-0.4 0, 0.0 -1,-0.3 0.689 115.8 58.7 -71.8 -14.1 -10.0 4.4 63.6 578 37 B N H X< S+ 0 0 9 -3,-1.3 3,-1.9 -4,-0.5 6,-0.4 0.429 72.8 99.9 -95.4 1.9 -6.4 5.6 63.6 579 38 B T T << S+ 0 0 26 -3,-1.1 -1,-0.2 -4,-0.7 10,-0.1 0.761 83.5 48.5 -61.1 -30.0 -6.0 5.8 67.4 580 39 B K T 3 S+ 0 0 132 -3,-0.4 -1,-0.3 -4,-0.2 -2,-0.1 0.349 83.3 120.0 -95.2 11.9 -4.2 2.5 67.7 581 40 B T S <> S- 0 0 4 -3,-1.9 4,-2.2 1,-0.1 5,-0.2 -0.317 77.4-117.0 -60.6 155.2 -1.7 3.3 64.8 582 41 B E H > S+ 0 0 83 41,-1.0 4,-1.6 1,-0.2 43,-0.2 0.908 115.0 51.9 -58.3 -40.6 1.9 3.3 65.9 583 42 B Y H > S+ 0 0 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