==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 14-SEP-12 4BAJ . COMPND 2 MOLECULE: CHORISMATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR P.J.B.PEREIRA,A.ROYANT,S.PANJIKAR,D.DE SANCTIS . 375 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18837.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 246 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 60 16.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 2 0.5 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 . 12 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 112 29.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 1 1 1 1 0 1 1 0 0 0 0 2 0 0 1 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 1 3 0 2 2 1 1 1 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 2 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 L 0 0 31 0, 0.0 2,-0.3 0, 0.0 19,-0.2 0.000 360.0 360.0 360.0 129.6 57.0 7.0 3.0 2 3 A R E -A 19 0A 147 17,-2.6 17,-2.1 2,-0.0 2,-0.4 -0.979 360.0-162.7-133.0 151.5 60.7 8.2 3.1 3 4 A W E -A 18 0A 55 -2,-0.3 2,-0.3 15,-0.2 15,-0.2 -0.994 5.8-176.7-136.7 144.7 62.3 11.2 4.9 4 5 A I E -A 17 0A 70 13,-2.3 13,-2.7 -2,-0.4 2,-0.4 -0.994 7.6-160.1-136.3 139.2 65.6 12.9 4.5 5 6 A T E +A 16 0A 22 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.926 11.8 177.3-115.9 151.4 67.2 15.8 6.5 6 7 A A E +A 15 0A 46 9,-2.1 9,-3.1 -2,-0.4 2,-0.1 -0.978 26.6 90.2-147.1 151.8 70.0 18.0 5.3 7 8 A G - 0 0 14 -2,-0.3 2,-0.3 7,-0.3 7,-0.2 -0.303 55.8-116.3 134.8 140.2 71.8 21.0 6.8 8 9 A E > - 0 0 79 5,-0.4 3,-1.9 -2,-0.1 116,-0.2 -0.791 36.1-112.1 -98.3 153.5 74.7 21.9 9.0 9 10 A S T 3 S+ 0 0 21 114,-2.5 -1,-0.1 -2,-0.3 115,-0.1 0.841 118.7 28.1 -50.6 -41.8 74.0 23.5 12.3 10 11 A H T 3 S+ 0 0 40 64,-0.1 -1,-0.3 3,-0.0 68,-0.2 -0.002 98.6 113.7-111.7 25.2 75.6 26.8 11.2 11 12 A G S < S- 0 0 8 -3,-1.9 57,-0.1 112,-0.1 59,-0.1 -0.208 87.1 -90.8 -81.3-175.8 74.8 26.4 7.4 12 13 A R S S- 0 0 163 66,-0.2 56,-2.3 1,-0.2 2,-0.3 0.906 95.9 -24.3 -65.7 -39.1 72.4 28.7 5.6 13 14 A A E - B 0 67A 18 54,-0.3 -5,-0.4 58,-0.1 2,-0.3 -0.971 57.9-111.3-162.6 167.5 69.4 26.5 6.3 14 15 A L E - B 0 66A 4 52,-3.0 52,-2.9 -2,-0.3 2,-0.4 -0.835 27.3-154.3-105.6 151.9 68.1 23.1 7.0 15 16 A V E -AB 6 65A 46 -9,-3.1 -9,-2.1 -2,-0.3 2,-0.4 -0.996 7.8-169.5-127.1 132.7 66.1 21.0 4.5 16 17 A A E -AB 5 64A 1 48,-2.5 48,-3.0 -2,-0.4 2,-0.5 -0.981 8.1-171.3-114.4 134.5 63.6 18.3 5.2 17 18 A V E -AB 4 63A 39 -13,-2.7 -13,-2.3 -2,-0.4 2,-0.5 -0.989 5.3-173.5-124.1 126.8 62.3 16.2 2.4 18 19 A V E -AB 3 62A 2 44,-2.4 44,-3.0 -2,-0.5 2,-0.3 -0.979 6.4-173.2-119.5 128.9 59.5 13.7 2.6 19 20 A E E +A 2 0A 87 -17,-2.1 -17,-2.6 -2,-0.5 41,-0.1 -0.855 61.2 34.9-115.9 147.0 58.6 11.5 -0.4 20 21 A G S S+ 0 0 42 39,-0.4 2,-0.3 -2,-0.3 -1,-0.1 0.447 71.6 143.7 92.9 0.8 55.7 9.1 -0.8 21 22 A X - 0 0 2 39,-0.2 -1,-0.3 -3,-0.2 4,-0.0 -0.581 53.4-112.3 -76.4 135.0 53.0 11.1 1.1 22 23 A V > - 0 0 4 -2,-0.3 3,-0.6 1,-0.1 37,-0.4 -0.237 32.3-105.4 -61.6 151.7 49.5 10.9 -0.4 23 24 A A B 3 S+d 359 0B 26 335,-2.5 337,-2.4 35,-0.3 35,-0.2 -0.379 95.9 44.3 -71.2 155.6 47.9 13.9 -2.0 24 25 A G T 3 + 0 0 26 33,-2.8 2,-0.5 1,-0.3 -1,-0.2 0.541 68.7 137.5 88.7 8.5 45.2 15.8 -0.1 25 26 A V < - 0 0 0 -3,-0.6 32,-2.6 32,-0.0 2,-0.8 -0.768 54.0-126.9 -85.3 130.6 46.6 15.9 3.4 26 27 A H B +E 56 0C 120 -2,-0.5 2,-0.3 30,-0.2 30,-0.2 -0.708 49.5 142.3 -84.9 106.8 46.0 19.4 5.0 27 28 A V - 0 0 0 28,-1.1 2,-0.3 -2,-0.8 112,-0.1 -0.981 23.6-171.6-141.5 146.5 49.3 20.7 6.3 28 29 A T > - 0 0 50 -2,-0.3 4,-1.8 1,-0.1 5,-0.2 -0.885 40.8-105.4-138.6 167.0 50.6 24.2 6.3 29 30 A S H > S+ 0 0 51 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.819 121.1 56.0 -61.2 -30.4 53.6 26.3 7.0 30 31 A A H > S+ 0 0 56 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.902 104.0 52.0 -68.6 -42.2 51.9 27.4 10.2 31 32 A D H > S+ 0 0 62 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.898 110.5 48.5 -60.7 -41.5 51.5 23.9 11.4 32 33 A I H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.903 111.6 50.0 -65.3 -40.4 55.2 23.2 10.8 33 34 A A H X S+ 0 0 41 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.907 107.6 53.6 -65.5 -42.6 56.0 26.4 12.7 34 35 A D H X S+ 0 0 96 -4,-2.9 4,-2.1 2,-0.2 -1,-0.2 0.925 111.6 45.5 -55.3 -47.2 53.8 25.4 15.7 35 36 A Q H X S+ 0 0 29 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.882 109.8 53.3 -70.0 -36.5 55.6 22.0 15.9 36 37 A L H X S+ 0 0 14 -4,-2.5 4,-0.7 1,-0.2 -1,-0.2 0.898 108.0 53.3 -61.2 -38.0 59.0 23.7 15.6 37 38 A A H >< S+ 0 0 37 -4,-2.5 3,-1.6 1,-0.2 4,-0.4 0.934 104.0 54.1 -61.1 -45.4 57.9 25.9 18.5 38 39 A R H >< S+ 0 0 25 -4,-2.1 3,-1.5 1,-0.3 -1,-0.2 0.863 101.7 60.1 -58.4 -31.9 57.0 22.8 20.6 39 40 A R H 3< S+ 0 0 41 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.769 99.6 57.3 -66.4 -22.7 60.6 21.6 20.0 40 41 A R T << S+ 0 0 180 -3,-1.6 -1,-0.3 -4,-0.7 -2,-0.2 0.503 86.4 107.2 -88.1 -3.9 61.8 24.7 21.7 41 42 A L < + 0 0 61 -3,-1.5 293,-0.2 -4,-0.4 296,-0.1 -0.220 42.9 85.0 -68.0 161.8 59.9 24.0 24.9 42 43 A G 0 0 38 137,-0.2 141,-0.2 291,-0.1 137,-0.0 -0.085 360.0 360.0 120.0 146.6 61.6 22.9 28.1 43 44 A Y 0 0 119 139,-2.3 -1,-0.1 -2,-0.1 140,-0.1 0.833 360.0 360.0 -46.5 360.0 63.4 24.1 31.3 44 ! 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 45 56 A A 0 0 99 0, 0.0 22,-2.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 106.9 61.7 30.8 9.4 46 57 A V E +C 66 0A 27 20,-0.2 2,-0.4 -17,-0.1 20,-0.2 -0.769 360.0 179.9 -92.8 128.5 59.8 28.1 7.6 47 58 A T E -C 65 0A 68 18,-2.7 18,-3.4 -2,-0.5 2,-0.8 -0.976 19.3-149.2-126.9 121.5 59.5 27.9 3.9 48 59 A V E +C 64 0A 42 -2,-0.4 16,-0.2 16,-0.2 3,-0.1 -0.783 18.8 179.6 -82.8 112.3 57.6 25.2 2.1 49 60 A L E - 0 0 102 14,-2.4 2,-0.3 -2,-0.8 15,-0.2 0.761 56.0 -6.7 -87.1 -27.6 59.4 24.8 -1.2 50 61 A S E S+C 63 0A 46 13,-1.2 13,-0.7 10,-0.0 -1,-0.2 -0.986 102.1 46.0-160.9 161.8 57.5 22.0 -2.9 51 62 A G S S+ 0 0 10 -2,-0.3 7,-3.2 11,-0.2 8,-0.6 0.336 89.0 85.4 84.5 -8.2 54.8 19.3 -2.6 52 63 A I E -F 57 0C 30 5,-0.3 2,-0.4 6,-0.1 5,-0.2 -0.997 50.2-176.6-129.1 132.2 52.1 21.4 -0.9 53 64 A R E > S-F 56 0C 157 3,-2.8 3,-1.0 -2,-0.4 -3,-0.0 -0.981 71.8 -15.7-130.7 122.4 49.6 23.6 -2.7 54 65 A H T 3 S- 0 0 171 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.893 129.7 -50.6 55.2 41.6 47.0 25.8 -0.9 55 66 A G T 3 S+ 0 0 22 1,-0.2 -28,-1.1 -29,-0.1 2,-0.4 0.630 120.5 104.1 75.7 16.2 47.5 23.9 2.3 56 67 A S E < S-EF 26 53C 30 -3,-1.0 -3,-2.8 -30,-0.2 -30,-0.2 -0.989 74.3-112.6-135.8 126.2 47.1 20.5 0.7 57 68 A T E - F 0 52C 4 -32,-2.6 -33,-2.8 -2,-0.4 -5,-0.3 -0.214 16.8-153.3 -56.5 145.3 49.8 17.9 -0.2 58 69 A L - 0 0 100 -7,-3.2 -35,-0.3 -35,-0.2 -6,-0.1 0.642 37.8-111.6 -97.9 -19.3 50.3 17.3 -3.9 59 70 A G S S+ 0 0 32 -8,-0.6 -39,-0.4 1,-0.5 3,-0.1 0.078 86.8 96.2 106.5 -23.3 51.7 13.7 -3.8 60 71 A G S S- 0 0 30 1,-0.2 -1,-0.5 -9,-0.1 -39,-0.2 -0.187 92.8 -52.0 -86.2-173.9 55.2 14.6 -4.9 61 72 A P - 0 0 67 0, 0.0 2,-0.7 0, 0.0 -42,-0.2 -0.379 52.0-142.4 -63.1 132.1 58.2 15.2 -2.7 62 73 A I E -B 18 0A 1 -44,-3.0 -44,-2.4 -11,-0.1 2,-0.5 -0.872 16.9-168.4 -98.1 116.2 57.6 17.8 0.1 63 74 A A E -BC 17 50A 16 -13,-0.7 -14,-2.4 -2,-0.7 -13,-1.2 -0.925 3.1-173.0-109.1 129.6 60.6 20.0 0.7 64 75 A I E -BC 16 48A 0 -48,-3.0 -48,-2.5 -2,-0.5 2,-0.4 -0.976 7.5-156.3-126.1 123.5 60.7 22.2 3.7 65 76 A E E -BC 15 47A 57 -18,-3.4 -18,-2.7 -2,-0.5 2,-0.5 -0.819 4.5-167.1-101.8 135.2 63.4 24.8 4.4 66 77 A I E -BC 14 46A 6 -52,-2.9 -52,-3.0 -2,-0.4 -20,-0.2 -0.971 20.1-139.8-119.9 115.7 64.2 26.1 7.8 67 78 A G E -B 13 0A 23 -22,-2.5 2,-0.6 -2,-0.5 -54,-0.3 -0.398 7.5-129.8 -76.7 148.6 66.4 29.1 7.8 68 79 A N > - 0 0 23 -56,-2.3 3,-1.1 1,-0.1 -1,-0.1 -0.893 10.1-158.0 -94.8 122.8 69.3 29.7 10.2 69 80 A T T 3 S+ 0 0 119 -2,-0.6 -1,-0.1 1,-0.2 -57,-0.0 0.798 90.2 57.8 -69.9 -28.1 69.1 33.1 11.9 70 81 A E T >> S+ 0 0 81 1,-0.2 3,-1.3 2,-0.1 4,-0.7 0.349 72.7 112.3 -85.3 7.2 72.8 33.1 12.7 71 82 A W H X> + 0 0 33 -3,-1.1 4,-1.7 1,-0.3 3,-1.4 0.832 64.8 62.4 -52.8 -43.6 73.9 32.7 9.1 72 83 A P H 34 S+ 0 0 92 0, 0.0 -1,-0.3 0, 0.0 4,-0.1 0.852 104.0 51.7 -55.2 -31.6 75.5 36.1 8.6 73 84 A K H <4 S+ 0 0 116 -3,-1.3 4,-0.3 1,-0.2 3,-0.2 0.764 119.6 34.6 -69.9 -24.8 78.0 35.2 11.3 74 85 A W H 4 S+ 0 0 54 -3,-0.2 3,-1.0 -4,-0.1 -1,-0.2 0.766 119.8 44.6-104.5 -47.7 82.5 32.7 5.5 77 88 A V T 34 S+ 0 0 20 -4,-0.3 -2,-0.2 1,-0.2 -3,-0.1 0.897 128.1 31.8 -62.6 -40.2 83.5 29.9 7.9 78 89 A X T 3< S+ 0 0 40 -4,-3.6 -1,-0.2 -7,-0.2 -66,-0.2 0.022 88.1 146.7-106.1 25.9 80.6 27.8 6.6 79 90 A A < - 0 0 33 -3,-1.0 -3,-0.1 -5,-0.1 4,-0.1 -0.369 46.7-142.2 -58.3 137.8 80.7 29.1 3.0 80 91 A A S S+ 0 0 100 -5,-0.1 -1,-0.1 2,-0.1 3,-0.1 0.913 81.9 57.8 -66.0 -43.4 79.8 26.5 0.3 81 92 A D S S- 0 0 128 1,-0.2 -2,-0.1 -3,-0.0 0, 0.0 -0.377 102.2 -76.5 -92.9 164.1 82.4 27.9 -2.1 82 93 A P - 0 0 128 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 -0.149 43.5-161.4 -58.6 153.6 86.1 28.3 -1.8 83 94 A V - 0 0 42 -3,-0.1 5,-0.1 -4,-0.1 -7,-0.0 -0.999 35.0 -89.6-140.0 136.3 87.5 31.2 0.2 84 95 A D > - 0 0 87 -2,-0.4 4,-1.6 1,-0.2 5,-0.2 -0.212 33.8-142.6 -46.3 123.7 91.0 32.7 0.1 85 96 A P H > S+ 0 0 103 0, 0.0 4,-0.9 0, 0.0 -1,-0.2 0.648 99.3 55.8 -70.6 -14.3 92.9 30.7 2.8 86 97 A A H > S+ 0 0 58 2,-0.2 4,-0.7 1,-0.1 -2,-0.1 0.873 107.7 46.9 -81.4 -41.5 94.8 33.9 3.8 87 98 A E H 4 S+ 0 0 102 1,-0.2 3,-0.2 2,-0.2 -1,-0.1 0.818 114.3 50.0 -64.5 -31.1 91.5 35.7 4.5 88 99 A L H >< S+ 0 0 37 -4,-1.6 3,-1.3 1,-0.2 6,-0.2 0.774 99.3 63.5 -81.3 -29.0 90.3 32.7 6.4 89 100 A A H 3< S+ 0 0 79 -4,-0.9 -1,-0.2 1,-0.3 -2,-0.2 0.730 100.2 54.7 -70.6 -20.8 93.5 32.3 8.5 90 101 A D T 3< S+ 0 0 145 -4,-0.7 2,-0.8 -3,-0.2 -1,-0.3 0.491 86.0 99.7 -86.5 -3.8 92.7 35.7 10.1 91 102 A V X - 0 0 48 -3,-1.3 3,-1.5 1,-0.2 4,-0.1 -0.752 58.4-161.0 -93.7 113.5 89.2 34.6 11.1 92 103 A A G > S+ 0 0 90 -2,-0.8 3,-2.0 1,-0.3 -1,-0.2 0.909 88.8 56.2 -58.1 -45.4 89.1 33.6 14.8 93 104 A R G 3 S+ 0 0 102 1,-0.3 -1,-0.3 0, 0.0 -2,-0.0 0.549 97.5 64.9 -72.0 -3.0 85.9 31.5 14.5 94 105 A N G < S+ 0 0 53 -3,-1.5 -1,-0.3 -6,-0.2 -2,-0.2 0.272 72.2 130.3 -96.7 7.5 87.5 29.4 11.8 95 106 A A < - 0 0 56 -3,-2.0 2,-0.1 1,-0.1 -3,-0.0 -0.312 66.2-105.5 -58.9 145.0 90.1 28.0 14.2 96 107 A P - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.470 20.8-134.2 -83.0 150.3 90.2 24.2 14.0 97 108 A L + 0 0 43 -2,-0.1 21,-2.9 1,-0.1 22,-0.2 -0.895 35.7 157.9-103.0 114.8 88.7 22.0 16.7 98 109 A T + 0 0 21 -2,-0.6 220,-2.7 19,-0.2 221,-0.4 0.190 49.8 85.8-125.0 13.6 91.0 19.2 17.6 99 110 A R S S- 0 0 112 218,-0.2 228,-0.4 219,-0.1 218,-0.2 -0.799 71.0-147.5-119.8 86.6 89.8 18.3 21.1 100 111 A P - 0 0 6 0, 0.0 216,-0.2 0, 0.0 226,-0.1 -0.259 14.1-124.7 -56.3 131.7 86.9 15.7 20.7 101 112 A R > - 0 0 27 214,-0.1 3,-1.7 226,-0.1 6,-0.3 -0.651 27.2-115.4 -75.8 127.8 84.2 15.9 23.3 102 113 A P T 3 S+ 0 0 57 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.397 102.8 28.2 -57.5 140.1 83.6 12.5 25.1 103 114 A G T 3 S+ 0 0 50 1,-0.3 2,-0.2 205,-0.0 143,-0.1 0.430 107.4 97.2 85.4 -0.3 80.1 11.2 24.3 104 115 A H S < S- 0 0 54 -3,-1.7 3,-0.4 1,-0.0 4,-0.4 -0.723 86.1-109.4-120.1 172.1 80.0 13.0 20.9 105 116 A A S > S+ 0 0 42 -2,-0.2 4,-3.3 1,-0.2 5,-0.4 0.625 90.2 100.6 -71.5 -13.7 80.7 12.1 17.3 106 117 A D H > S+ 0 0 4 -5,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.851 83.7 34.7 -41.0 -63.7 83.8 14.2 17.3 107 118 A Y H > S+ 0 0 123 -3,-0.4 4,-2.0 -6,-0.3 5,-0.2 0.960 123.2 41.1 -66.9 -54.1 86.6 11.6 17.7 108 119 A A H > S+ 0 0 64 -4,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.887 115.6 52.5 -61.8 -40.5 85.1 8.7 15.7 109 120 A G H X S+ 0 0 10 -4,-3.3 4,-2.4 2,-0.2 6,-0.3 0.898 108.1 50.1 -60.9 -43.3 83.8 11.1 13.0 110 121 A X H X>S+ 0 0 3 -4,-2.2 5,-1.9 -5,-0.4 4,-0.7 0.923 115.2 43.0 -62.6 -45.5 87.2 12.7 12.5 111 122 A L H ><5S+ 0 0 99 -4,-2.0 3,-0.5 3,-0.2 -2,-0.2 0.910 113.4 52.4 -66.7 -43.4 89.0 9.4 12.2 112 123 A K H 3<5S+ 0 0 156 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.923 120.3 31.8 -60.4 -46.4 86.3 7.9 9.9 113 124 A Y H 3<5S- 0 0 152 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.400 108.6-115.2 -95.8 3.9 86.3 10.8 7.4 114 125 A G T <<5 + 0 0 65 -4,-0.7 2,-0.3 -3,-0.5 -3,-0.2 0.830 61.7 154.3 63.8 30.7 90.0 11.7 7.7 115 126 A F < - 0 0 77 -5,-1.9 -1,-0.2 -6,-0.3 -2,-0.1 -0.682 36.1-168.6 -83.8 144.0 89.3 15.1 9.2 116 127 A D S S+ 0 0 129 -2,-0.3 2,-0.4 1,-0.1 -1,-0.1 0.329 79.4 59.8-109.9 8.0 91.7 16.9 11.3 117 128 A D S S- 0 0 37 -21,-0.1 4,-0.3 -7,-0.1 -19,-0.2 -1.000 72.2-150.0-127.3 131.0 89.2 19.5 12.3 118 129 A A S >> S+ 0 0 1 -21,-2.9 4,-2.5 -2,-0.4 3,-0.6 0.623 75.7 96.4 -75.9 -11.4 86.0 18.4 14.1 119 130 A R H 3> S+ 0 0 28 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.885 81.6 48.5 -48.0 -52.2 84.0 21.2 12.7 120 131 A P H 3> S+ 0 0 50 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.873 114.1 49.9 -60.2 -32.9 82.5 19.3 9.7 121 132 A V H <> S+ 0 0 15 -3,-0.6 4,-3.0 -4,-0.3 3,-0.3 0.968 114.1 40.0 -68.0 -53.8 81.6 16.5 12.1 122 133 A L H X S+ 0 0 9 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.836 107.6 63.4 -70.4 -29.4 79.8 18.5 14.8 123 134 A E H < S+ 0 0 2 -4,-2.4 -114,-2.5 -5,-0.3 -1,-0.2 0.918 117.3 28.9 -56.2 -43.9 78.1 20.8 12.3 124 135 A R H < S+ 0 0 83 -4,-1.1 -2,-0.2 -3,-0.3 5,-0.2 0.887 119.6 53.5 -86.7 -39.3 76.2 17.8 10.9 125 136 A A H < S+ 0 0 39 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.770 83.9 114.4 -64.6 -26.4 76.0 15.6 14.1 126 137 A S S >< S- 0 0 40 -4,-1.9 3,-2.1 -5,-0.2 4,-0.1 -0.090 77.3-122.0 -55.8 146.9 74.5 18.4 16.1 127 138 A A G > S+ 0 0 34 1,-0.3 3,-1.7 2,-0.2 4,-0.3 0.508 100.4 89.2 -72.1 -4.6 70.9 18.0 17.4 128 139 A R G > S+ 0 0 68 1,-0.3 3,-2.1 2,-0.2 4,-0.5 0.852 76.2 71.0 -53.4 -34.3 70.0 21.2 15.6 129 140 A E G X> S+ 0 0 17 -3,-2.1 4,-1.3 1,-0.3 3,-1.2 0.782 79.8 73.5 -51.7 -30.1 69.3 18.6 12.8 130 141 A T H <> S+ 0 0 9 -3,-1.7 4,-2.2 1,-0.3 -1,-0.3 0.716 83.7 67.9 -63.8 -18.0 66.3 17.4 14.8 131 142 A A H <> S+ 0 0 0 -3,-2.1 4,-1.6 -4,-0.3 -1,-0.3 0.896 98.8 49.7 -65.3 -38.7 64.5 20.6 13.7 132 143 A A H <> S+ 0 0 0 -3,-1.2 4,-2.1 -4,-0.5 -2,-0.2 0.898 108.0 55.5 -64.6 -39.2 64.5 19.3 10.2 133 144 A R H X S+ 0 0 32 -4,-1.3 4,-3.0 1,-0.2 -2,-0.2 0.933 106.1 48.8 -58.1 -49.5 63.1 16.0 11.5 134 145 A V H X S+ 0 0 1 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.832 105.9 57.5 -67.3 -27.8 60.1 17.7 13.2 135 146 A A H >X S+ 0 0 0 -4,-1.6 4,-0.8 2,-0.2 3,-0.6 0.975 113.4 40.5 -56.9 -53.5 59.4 19.6 10.0 136 147 A A H >X S+ 0 0 2 -4,-2.1 4,-1.3 1,-0.2 3,-0.7 0.877 111.2 58.4 -60.2 -39.6 59.1 16.2 8.3 137 148 A G H 3X S+ 0 0 0 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.778 95.2 64.4 -63.7 -26.7 57.2 14.8 11.3 138 149 A T H S-G 210 0D 5 -2,-0.3 3,-1.7 51,-0.2 51,-0.2 -0.994 70.9 -32.9-133.0 133.3 65.1 13.7 34.6 160 171 A G T 3 S- 0 0 30 49,-2.3 51,-0.1 -2,-0.4 34,-0.1 -0.247 125.8 -19.7 53.1-139.7 68.3 13.0 36.5 161 172 A A T 3 S+ 0 0 84 32,-0.1 -1,-0.2 -3,-0.1 33,-0.1 0.184 97.0 135.4 -89.5 19.3 67.7 11.0 39.6 162 173 A S < - 0 0 8 -3,-1.7 28,-0.1 1,-0.1 32,-0.0 -0.159 67.4 -96.1 -62.6 160.0 64.0 11.7 40.0 163 174 A A - 0 0 60 27,-0.1 -1,-0.1 1,-0.1 31,-0.1 -0.701 48.2-110.9 -82.1 122.0 61.6 8.9 40.8 164 175 A P - 0 0 73 0, 0.0 2,-0.6 0, 0.0 -6,-0.2 -0.256 23.0-123.8 -59.3 129.6 60.1 7.7 37.5 165 176 A Y + 0 0 27 -8,-2.1 21,-0.0 1,-0.1 -3,-0.0 -0.660 36.8 170.4 -69.6 119.1 56.4 8.5 37.0 166 177 A E + 0 0 112 -2,-0.6 -1,-0.1 -3,-0.0 -9,-0.0 0.255 36.6 110.7-118.8 12.5 54.8 5.1 36.4 167 178 A G S S- 0 0 33 1,-0.2 20,-0.0 0, 0.0 -2,-0.0 0.018 82.7 -50.1 -68.9-174.1 51.2 6.1 36.5 168 179 A P - 0 0 93 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.221 61.8-109.4 -61.9 149.8 48.9 6.1 33.5 169 180 A P - 0 0 36 0, 0.0 2,-0.1 0, 0.0 129,-0.0 -0.344 39.3-100.8 -73.3 161.0 50.0 7.9 30.3 170 181 A P - 0 0 0 0, 0.0 2,-0.2 0, 0.0 -17,-0.1 -0.365 27.2-134.1 -77.0 162.1 48.2 11.1 29.3 171 182 A R > - 0 0 139 -2,-0.1 3,-1.5 46,-0.0 4,-0.2 -0.530 38.5 -89.9-101.5-179.6 45.5 11.4 26.6 172 183 A A G > S+ 0 0 40 1,-0.3 3,-1.5 -2,-0.2 -20,-0.0 0.796 123.1 62.0 -64.8 -30.3 45.5 14.1 23.9 173 184 A E G 3 S+ 0 0 166 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.662 96.6 61.3 -72.8 -13.7 43.5 16.5 26.0 174 185 A D G <> S+ 0 0 30 -3,-1.5 4,-2.2 1,-0.2 -1,-0.3 0.490 77.4 93.6 -87.0 -4.5 46.3 16.6 28.5 175 186 A L H <> S+ 0 0 37 -3,-1.5 4,-3.5 -4,-0.2 5,-0.2 0.885 80.4 52.6 -59.6 -44.5 48.8 18.0 26.0 176 187 A P H > S+ 0 0 93 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.953 111.9 46.5 -55.7 -47.7 48.3 21.7 26.8 177 188 A A H > S+ 0 0 73 -4,-0.3 4,-0.8 1,-0.2 -2,-0.2 0.898 115.1 48.0 -60.5 -38.8 49.0 21.0 30.5 178 189 A I H >< S+ 0 0 0 -4,-2.2 3,-0.9 1,-0.2 6,-0.3 0.947 111.4 48.3 -67.1 -47.4 52.0 18.9 29.6 179 190 A D H 3< S+ 0 0 32 -4,-3.5 -1,-0.2 1,-0.2 -137,-0.2 0.792 108.7 55.2 -66.0 -26.1 53.4 21.5 27.2 180 191 A A H 3< S+ 0 0 83 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.683 87.5 97.2 -77.9 -19.6 52.9 24.3 29.9 181 192 A S S X< S- 0 0 7 -3,-0.9 3,-1.4 -4,-0.8 -139,-0.1 -0.524 79.1-133.8 -70.6 134.8 55.0 22.3 32.4 182 193 A P T 3 S+ 0 0 54 0, 0.0 -139,-2.3 0, 0.0 -1,-0.1 0.669 110.4 32.0 -64.6 -16.3 58.6 23.4 32.5 183 194 A V T 3 S- 0 0 0 -141,-0.2 -27,-0.2 -140,-0.1 -4,-0.1 0.180 111.1-117.6-121.2 14.1 59.7 19.8 32.3 184 195 A R < + 0 0 0 -3,-1.4 -28,-2.4 -6,-0.3 2,-0.3 0.891 58.6 161.6 48.5 44.0 56.8 18.6 30.2 185 196 A A - 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