==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 21-JUL-03 1Q1L . COMPND 2 MOLECULE: CHORISMATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR C.M.VIOLA,V.SARIDAKIS,D.CHRISTENDAT,MIDWEST CENTER FOR . 1339 16 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42826.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 980 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 253 18.9 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 . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 0.9 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 . 3 0.2 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 . 66 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 190 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 405 30.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 0.9 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 0 6 0 0 4 3 4 5 0 0 7 1 0 0 0 0 0 1 3 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 8 13 3 6 8 4 4 4 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 . 8 4 4 0 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 2 A S 0 0 49 0, 0.0 2,-0.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 126.5 47.2 -1.2 30.8 2 3 A L - 0 0 28 3,-0.1 306,-0.1 1,-0.1 5,-0.0 -0.381 360.0-147.5 -77.4 156.8 46.7 -1.1 34.5 3 4 A R S S+ 0 0 56 -2,-0.1 -1,-0.1 208,-0.0 309,-0.1 0.802 89.1 5.6 -93.7 -35.1 46.9 -4.1 36.8 4 5 A Y S S+ 0 0 41 314,-0.0 307,-0.1 19,-0.0 308,-0.1 0.773 116.5 61.3-115.9 -54.4 44.4 -3.3 39.4 5 6 A L - 0 0 5 302,-0.2 2,-0.3 303,-0.1 19,-0.2 -0.346 61.2-162.8 -76.2 161.8 42.5 -0.1 38.7 6 7 A R E +A 23 0A 57 17,-2.0 17,-3.5 -2,-0.1 2,-0.3 -0.993 15.1 160.6-145.1 140.4 40.3 0.3 35.6 7 8 A F E -A 22 0A 15 -2,-0.3 2,-0.3 15,-0.2 15,-0.2 -0.989 18.0-164.5-160.1 154.1 39.0 3.5 33.9 8 9 A L E -A 21 0A 7 13,-1.8 13,-2.3 -2,-0.3 2,-0.3 -0.981 8.2-163.1-138.3 146.9 37.6 4.8 30.7 9 10 A T E +A 20 0A 0 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.896 11.9 172.6-127.2 159.8 37.1 8.3 29.5 10 11 A A E +A 19 0A 0 9,-2.2 9,-2.8 -2,-0.3 2,-0.1 -0.976 19.6 97.8-159.9 164.6 35.0 9.7 26.7 11 12 A G - 0 0 2 736,-0.4 2,-0.3 -2,-0.3 7,-0.2 -0.202 52.6-109.5 124.2 144.2 33.8 13.0 25.1 12 13 A E > - 0 0 7 5,-0.3 3,-1.0 -2,-0.1 85,-0.3 -0.698 32.2-113.1-100.6 157.9 34.7 15.3 22.3 13 14 A S T 3 S+ 0 0 15 83,-3.3 2,-0.4 1,-0.3 84,-0.1 0.859 116.6 36.9 -57.9 -37.2 36.2 18.7 22.7 14 15 A H T 3 S+ 0 0 125 3,-0.1 -1,-0.3 66,-0.0 2,-0.2 -0.526 101.4 94.3-116.1 64.2 33.1 20.4 21.4 15 16 A G S < S- 0 0 11 -3,-1.0 62,-0.3 -2,-0.4 721,-0.1 -0.702 96.2 -72.8-135.2-172.9 30.4 18.2 22.8 16 17 A K S S- 0 0 51 719,-0.3 61,-2.0 -2,-0.2 62,-0.5 0.905 95.5 -70.8 -54.0 -43.5 28.1 18.1 25.8 17 18 A G E - B 0 76A 0 718,-0.6 2,-0.4 59,-0.3 -5,-0.3 -0.989 51.5 -65.3 174.6-169.1 31.1 17.2 28.0 18 19 A L E - B 0 75A 3 57,-2.7 57,-3.0 -2,-0.3 2,-0.4 -0.905 39.4-162.1-111.3 137.2 33.7 14.6 29.1 19 20 A T E +AB 10 74A 0 -9,-2.8 -9,-2.2 -2,-0.4 2,-0.3 -0.937 9.6 177.2-121.4 143.4 32.8 11.4 30.9 20 21 A A E -AB 9 73A 3 53,-2.2 53,-3.0 -2,-0.4 2,-0.4 -0.998 13.3-164.5-144.4 143.4 35.0 9.1 33.0 21 22 A I E -AB 8 72A 0 -13,-2.3 -13,-1.8 -2,-0.3 2,-0.4 -0.995 10.0-171.0-130.1 123.2 34.4 6.0 35.0 22 23 A L E -AB 7 71A 3 49,-2.9 49,-3.2 -2,-0.4 2,-0.4 -0.964 4.7-173.4-116.5 129.0 37.0 4.8 37.5 23 24 A E E +A 6 0A 1 -17,-3.5 -17,-2.0 -2,-0.4 46,-0.1 -0.968 55.2 43.8-126.9 139.6 36.8 1.5 39.2 24 25 A G + 0 0 14 1,-0.4 -1,-0.1 -2,-0.4 3,-0.1 0.249 61.6 133.0 119.7 -15.7 38.9 -0.1 41.9 25 26 A I - 0 0 6 44,-0.1 -1,-0.4 -3,-0.1 4,-0.1 -0.549 63.6-108.8 -68.8 129.4 39.4 2.7 44.5 26 27 A P > - 0 0 2 0, 0.0 3,-0.5 0, 0.0 295,-0.3 -0.079 34.1 -98.2 -57.4 160.2 38.7 1.2 47.9 27 28 A A B 3 S+d 321 0B 0 293,-3.2 295,-2.5 40,-0.2 40,-0.2 -0.417 99.7 37.7 -77.6 154.2 35.5 2.0 49.9 28 29 A N T 3 S+ 0 0 27 38,-3.1 -1,-0.2 1,-0.3 39,-0.1 0.663 73.8 141.1 79.3 20.3 35.5 4.6 52.7 29 30 A L < - 0 0 0 -3,-0.5 37,-1.6 37,-0.1 -1,-0.3 -0.834 57.1-121.1 -93.0 120.7 38.0 7.0 51.1 30 31 A P B +E 65 0C 49 0, 0.0 2,-0.3 0, 0.0 35,-0.3 -0.449 44.2 170.2 -62.2 129.0 36.9 10.6 51.7 31 32 A L + 0 0 5 33,-2.6 2,-0.3 -2,-0.2 33,-0.1 -0.985 12.0 178.9-146.9 133.5 36.3 12.2 48.3 32 33 A S > - 0 0 50 -2,-0.3 4,-1.1 1,-0.1 3,-0.1 -0.879 38.6-121.8-130.4 161.9 34.8 15.5 47.2 33 34 A E H > S+ 0 0 76 -2,-0.3 4,-3.8 1,-0.2 22,-0.3 0.858 111.1 63.0 -69.3 -34.1 34.2 17.4 43.9 34 35 A E H > S+ 0 0 96 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.891 99.9 52.1 -58.0 -41.3 36.3 20.3 45.2 35 36 A E H > S+ 0 0 58 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.898 114.9 42.8 -61.5 -39.7 39.4 18.1 45.4 36 37 A I H X S+ 0 0 0 -4,-1.1 4,-1.9 2,-0.2 3,-0.5 0.941 113.3 51.0 -71.5 -47.1 38.7 17.1 41.8 37 38 A N H X S+ 0 0 18 -4,-3.8 4,-2.5 1,-0.2 -2,-0.2 0.867 101.9 62.5 -58.7 -37.3 37.9 20.6 40.7 38 39 A H H X S+ 0 0 77 -4,-2.7 4,-1.5 -5,-0.2 -1,-0.2 0.915 106.9 43.8 -55.9 -43.2 41.1 21.9 42.3 39 40 A E H X S+ 0 0 25 -4,-1.1 4,-1.8 -3,-0.5 -1,-0.2 0.891 110.6 54.5 -69.6 -38.9 43.1 19.7 39.9 40 41 A L H X S+ 0 0 0 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.875 107.3 52.7 -61.7 -34.9 40.9 20.7 36.9 41 42 A R H X S+ 0 0 55 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.867 105.1 53.4 -68.9 -37.2 41.6 24.3 37.7 42 43 A R H < S+ 0 0 9 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.895 109.3 49.1 -65.4 -39.1 45.4 23.8 37.8 43 44 A R H >< S+ 0 0 8 -4,-1.8 3,-1.6 1,-0.2 -2,-0.2 0.912 108.7 53.4 -66.6 -42.4 45.3 22.3 34.3 44 45 A Q H >< S+ 0 0 47 -4,-1.9 3,-1.4 1,-0.3 4,-0.2 0.914 105.6 52.2 -58.3 -45.5 43.2 25.1 32.9 45 46 A R T 3< S+ 0 0 130 -4,-2.0 -1,-0.3 1,-0.3 3,-0.3 0.391 94.0 80.0 -73.0 6.0 45.6 27.8 34.1 46 47 A G T < S+ 0 0 2 -3,-1.6 250,-1.5 1,-0.2 -1,-0.3 0.547 81.2 59.6 -90.8 -8.6 48.3 25.8 32.3 47 48 A Y < 0 0 69 -3,-1.4 -1,-0.2 1,-0.4 -2,-0.1 0.521 360.0 360.0 -94.5 -7.3 47.6 27.1 28.8 48 49 A G 0 0 85 -3,-0.3 -1,-0.4 -4,-0.2 115,-0.1 -0.529 360.0 360.0 136.5 360.0 48.2 30.7 29.9 49 ! 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 50 56 A I 0 0 155 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 147.1 31.3 30.1 33.7 51 57 A E + 0 0 167 2,-0.1 2,-0.2 27,-0.0 28,-0.1 0.519 360.0 99.6-133.1 -29.8 34.8 29.3 32.4 52 58 A K S S- 0 0 115 1,-0.1 2,-0.2 -8,-0.0 -11,-0.1 -0.445 75.6-118.0 -69.7 131.3 36.3 27.1 35.2 53 59 A D - 0 0 9 -2,-0.2 2,-0.3 -13,-0.2 -12,-0.1 -0.470 37.2-179.0 -69.1 135.7 36.2 23.4 34.6 54 60 A T - 0 0 43 22,-0.3 22,-0.6 -2,-0.2 2,-0.4 -0.994 17.0-145.1-139.0 144.7 34.1 21.5 37.2 55 61 A A E -C 75 0A 5 -2,-0.3 2,-0.5 -22,-0.3 20,-0.2 -0.882 6.3-151.7-111.5 141.2 33.4 17.8 37.6 56 62 A E E -C 74 0A 69 18,-2.4 18,-1.7 -2,-0.4 2,-0.6 -0.947 17.4-132.6-110.5 130.0 30.1 16.4 38.9 57 63 A I E -C 73 0A 19 -2,-0.5 16,-0.2 16,-0.2 3,-0.1 -0.740 23.4-178.9 -83.4 122.3 30.3 13.1 40.7 58 64 A L E - 0 0 11 14,-3.4 639,-0.5 -2,-0.6 638,-0.4 0.578 60.9 -17.8 -96.5 -13.9 27.5 10.8 39.3 59 65 A S E S+C 72 0A 4 13,-0.9 13,-0.5 632,-0.1 -1,-0.2 -0.979 97.4 68.0-176.0 172.5 28.1 7.7 41.5 60 66 A G S S+ 0 0 0 -2,-0.3 7,-2.5 11,-0.2 8,-0.6 0.356 86.1 85.7 84.6 -4.3 30.5 5.9 43.8 61 67 A V E +F 66 0C 34 5,-0.3 2,-0.4 6,-0.1 5,-0.2 -0.991 44.6 170.3-136.3 133.5 30.3 8.4 46.6 62 68 A R E > S-F 65 0C 72 3,-2.9 3,-1.8 -2,-0.4 713,-0.0 -0.995 72.0 -3.9-142.6 132.7 27.9 8.9 49.5 63 69 A F T 3 S- 0 0 161 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.883 130.5 -54.4 54.4 41.1 28.2 11.2 52.5 64 70 A G T 3 S+ 0 0 41 1,-0.2 -33,-2.6 -33,-0.1 2,-0.3 0.421 119.8 97.1 77.4 -1.0 31.6 12.3 51.4 65 71 A K E < S-EF 30 62C 104 -3,-1.8 -3,-2.9 -35,-0.3 -1,-0.2 -0.908 77.5-105.9-124.9 151.7 33.0 8.7 51.2 66 72 A T E - F 0 61C 1 -37,-1.6 -38,-3.1 -2,-0.3 -5,-0.3 -0.447 18.1-154.5 -70.6 142.3 33.6 6.2 48.4 67 73 A L - 0 0 10 -7,-2.5 -40,-0.2 -40,-0.2 -1,-0.1 0.767 41.8-111.9 -86.8 -28.1 31.2 3.3 48.4 68 74 A G S S+ 0 0 3 -8,-0.6 -44,-0.3 1,-0.5 -41,-0.1 0.181 85.0 112.7 111.8 -11.6 33.6 1.0 46.6 69 75 A S S S- 0 0 7 1,-0.2 -1,-0.5 -9,-0.2 -2,-0.2 -0.357 84.6 -63.5 -83.9 170.1 31.4 0.9 43.5 70 76 A P - 0 0 0 0, 0.0 2,-0.6 0, 0.0 621,-0.4 -0.244 48.9-134.7 -57.4 143.0 32.5 2.6 40.2 71 77 A I E -B 22 0A 4 -49,-3.2 -49,-2.9 -11,-0.1 2,-0.4 -0.895 20.9-166.9-103.5 117.8 33.1 6.3 40.3 72 78 A A E -BC 21 59A 0 -2,-0.6 -14,-3.4 -13,-0.5 -13,-0.9 -0.890 5.2-174.4-108.5 135.0 31.5 8.2 37.4 73 79 A L E -BC 20 57A 4 -53,-3.0 -53,-2.2 -2,-0.4 2,-0.4 -0.935 9.4-162.6-127.7 148.7 32.4 11.8 36.6 74 80 A F E -BC 19 56A 19 -18,-1.7 -18,-2.4 -2,-0.3 2,-0.6 -0.999 0.8-165.6-132.9 132.1 31.1 14.3 34.1 75 81 A I E -BC 18 55A 2 -57,-3.0 -57,-2.7 -2,-0.4 -20,-0.2 -0.939 18.3-140.9-119.2 107.4 32.8 17.5 33.1 76 82 A R E -B 17 0A 147 -22,-0.6 -22,-0.3 -2,-0.6 -59,-0.3 -0.381 3.3-149.2 -66.8 142.3 30.6 19.9 31.2 77 83 A N - 0 0 11 -61,-2.0 2,-3.9 -62,-0.3 -60,-0.1 0.683 19.1-167.6 -83.5 -18.9 32.2 21.8 28.3 78 84 A R S S+ 0 0 83 -62,-0.5 2,-2.1 1,-0.2 -1,-0.1 -0.106 71.0 87.5 62.1 -46.8 29.9 24.7 28.9 79 85 A D 0 0 147 -2,-3.9 -1,-0.2 -28,-0.1 -28,-0.0 -0.086 360.0 360.0 -73.0 41.4 31.0 26.3 25.5 80 86 A W 0 0 203 -2,-2.1 -64,-0.1 -64,-0.1 -65,-0.0 -0.133 360.0 360.0-109.5 360.0 28.1 24.1 24.2 81 ! 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 82 118 A G > 0 0 22 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -86.9 43.2 9.2 12.3 83 119 A G T 4> + 0 0 6 1,-0.2 5,-3.3 2,-0.2 4,-0.1 0.878 360.0 41.5 -57.6 -38.2 41.0 10.5 9.5 84 120 A I T >45S+ 0 0 24 3,-0.2 3,-1.1 2,-0.2 -1,-0.2 0.949 113.5 52.8 -72.2 -51.8 42.3 7.6 7.3 85 121 A K T 345S+ 0 0 5 1,-0.3 912,-0.3 2,-0.1 -2,-0.2 0.912 123.2 27.6 -48.7 -55.3 42.1 5.0 10.1 86 122 A Y T 3<5S- 0 0 8 -4,-3.0 -1,-0.3 2,-0.1 -2,-0.2 0.267 109.9-118.8 -93.7 9.1 38.5 5.7 11.0 87 123 A N T < 5 + 0 0 27 -3,-1.1 2,-0.5 -5,-0.2 -3,-0.2 0.962 56.3 157.1 50.4 62.8 37.6 6.9 7.5 88 124 A Q < - 0 0 10 -5,-3.3 -1,-0.2 1,-0.2 6,-0.1 -0.856 27.9-172.3-122.0 94.7 36.6 10.4 8.5 89 125 A R S S+ 0 0 155 -2,-0.5 2,-1.0 1,-0.2 -1,-0.2 0.872 82.8 64.9 -50.6 -39.6 36.8 12.9 5.6 90 126 A D S > S- 0 0 73 1,-0.1 3,-1.7 -3,-0.1 4,-0.4 -0.769 73.6-162.8 -90.2 99.9 36.1 15.6 8.2 91 127 A L T 3> S+ 0 0 103 -2,-1.0 4,-2.8 1,-0.3 5,-0.2 0.476 77.4 86.9 -61.5 -0.3 39.1 15.5 10.5 92 128 A R H 3> S+ 0 0 139 1,-0.2 4,-2.8 2,-0.2 -1,-0.3 0.897 83.5 53.4 -67.2 -40.2 36.9 17.4 13.0 93 129 A N H <> S+ 0 0 19 -3,-1.7 4,-0.7 2,-0.2 -1,-0.2 0.767 113.3 45.4 -65.3 -25.5 35.5 14.2 14.4 94 130 A I H > S+ 0 0 21 -4,-0.4 4,-2.3 2,-0.2 3,-0.3 0.926 115.9 42.0 -82.6 -50.6 39.1 13.0 14.9 95 131 A L H X S+ 0 0 107 -4,-2.8 4,-3.4 1,-0.2 -2,-0.2 0.857 104.8 67.2 -65.6 -35.7 40.5 16.2 16.5 96 132 A E H < S+ 0 0 8 -4,-2.8 -83,-3.3 -5,-0.2 -1,-0.2 0.907 115.3 27.8 -49.6 -47.3 37.3 16.6 18.6 97 133 A R H < S+ 0 0 3 -4,-0.7 -1,-0.2 -3,-0.3 -2,-0.2 0.781 121.9 53.5 -86.4 -30.9 38.2 13.5 20.6 98 134 A A H < S+ 0 0 22 -4,-2.3 -2,-0.2 3,-0.1 -3,-0.2 0.880 82.6 110.6 -72.4 -40.5 42.0 13.7 20.1 99 135 A S S >< S- 0 0 29 -4,-3.4 3,-2.5 1,-0.2 4,-0.2 0.133 88.9-104.7 -37.6 147.6 42.4 17.3 21.4 100 136 A A G > S+ 0 0 25 1,-0.3 3,-0.8 2,-0.2 4,-0.4 0.461 108.5 93.3 -56.6 1.1 44.2 17.9 24.7 101 137 A R G > S+ 0 0 45 1,-0.2 3,-1.5 2,-0.2 4,-0.4 0.869 76.0 61.7 -62.5 -36.0 40.6 18.4 25.9 102 138 A E G X> S+ 0 0 12 -3,-2.5 4,-1.3 1,-0.3 3,-1.2 0.769 86.5 71.8 -62.0 -28.2 40.6 14.7 26.8 103 139 A T H <> S+ 0 0 7 -3,-0.8 4,-2.4 1,-0.3 -1,-0.3 0.770 85.3 69.0 -61.7 -23.0 43.4 15.3 29.3 104 140 A A H <> S+ 0 0 0 -3,-1.5 4,-1.5 -4,-0.4 -1,-0.3 0.884 99.8 47.0 -62.2 -37.3 40.9 17.1 31.5 105 141 A A H <> S+ 0 0 2 -3,-1.2 4,-2.1 -4,-0.4 -1,-0.2 0.865 109.8 54.4 -71.3 -34.6 39.2 13.7 32.1 106 142 A R H X S+ 0 0 5 -4,-1.3 4,-2.3 1,-0.2 -2,-0.2 0.884 107.1 50.8 -64.9 -38.3 42.6 12.2 32.8 107 143 A V H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.862 108.0 52.7 -67.9 -35.0 43.2 14.8 35.4 108 144 A A H X S+ 0 0 0 -4,-1.5 4,-1.3 2,-0.2 -2,-0.2 0.928 111.7 44.5 -66.5 -45.7 39.9 14.1 37.1 109 145 A V H X S+ 0 0 0 -4,-2.1 4,-1.7 1,-0.2 3,-0.3 0.918 114.6 51.1 -63.3 -41.3 40.6 10.4 37.3 110 146 A G H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.837 101.1 61.0 -64.8 -33.7 44.1 11.3 38.6 111 147 A A H X S+ 0 0 7 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.886 105.5 48.4 -61.0 -37.6 42.7 13.6 41.2 112 148 A V H X S+ 0 0 0 -4,-1.3 4,-2.3 -3,-0.3 -1,-0.2 0.926 111.0 49.8 -68.1 -43.2 40.9 10.7 42.8 113 149 A C H X S+ 0 0 0 -4,-1.7 4,-2.6 1,-0.2 -2,-0.2 0.870 108.4 53.5 -64.0 -36.0 44.1 8.6 42.7 114 150 A K H X S+ 0 0 29 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.927 107.4 50.5 -64.1 -44.8 46.0 11.4 44.3 115 151 A K H X S+ 0 0 35 -4,-1.9 4,-0.9 1,-0.2 -2,-0.2 0.939 111.2 49.8 -57.9 -45.0 43.5 11.6 47.1 116 152 A F H >< S+ 0 0 0 -4,-2.3 3,-0.9 1,-0.2 4,-0.3 0.937 111.9 47.5 -57.3 -48.4 43.9 7.8 47.6 117 153 A L H ><>S+ 0 0 2 -4,-2.6 5,-2.1 1,-0.2 3,-1.7 0.827 102.5 62.2 -63.8 -36.1 47.7 8.1 47.6 118 154 A S H ><5S+ 0 0 56 -4,-2.4 3,-1.8 1,-0.3 -1,-0.2 0.763 89.6 70.0 -63.5 -24.3 47.8 10.9 50.1 119 155 A E T <<5S+ 0 0 59 -4,-0.9 -1,-0.3 -3,-0.9 -2,-0.2 0.716 103.2 44.3 -65.6 -19.4 46.1 8.6 52.6 120 156 A F T < 5S- 0 0 20 -3,-1.7 -1,-0.3 -4,-0.3 -2,-0.2 0.244 125.6-103.4-106.1 10.2 49.4 6.8 52.7 121 157 A G T < 5S+ 0 0 26 -3,-1.8 2,-0.6 1,-0.3 -3,-0.2 0.571 73.5 146.7 80.1 9.0 51.5 10.0 52.9 122 158 A I < - 0 0 4 -5,-2.1 2,-0.4 -6,-0.1 -1,-0.3 -0.691 28.9-166.2 -84.2 120.1 52.4 9.7 49.2 123 159 A K E -G 197 0D 118 74,-1.3 74,-3.6 -2,-0.6 2,-0.4 -0.895 5.8-164.2-111.4 135.5 52.7 13.2 47.6 124 160 A I E +G 196 0D 21 -2,-0.4 2,-0.3 72,-0.3 72,-0.2 -0.933 22.5 146.4-118.1 138.7 52.9 13.9 43.8 125 161 A G E -G 195 0D 0 70,-2.4 70,-3.0 -2,-0.4 2,-0.3 -0.929 17.8-173.0-157.0 179.6 54.1 17.2 42.3 126 162 A S E -G 194 0D 0 -2,-0.3 2,-0.3 68,-0.2 68,-0.2 -0.962 5.8-163.4-167.1 178.6 55.9 18.7 39.4 127 163 A F E -G 193 0D 0 66,-1.5 66,-2.3 -2,-0.3 2,-0.2 -0.925 31.6 -99.8-173.3 149.9 57.4 21.8 37.8 128 164 A V E +G 192 0D 0 36,-2.9 64,-0.3 -2,-0.3 3,-0.1 -0.565 27.5 179.8 -79.3 139.8 58.6 23.1 34.4 129 165 A V E + 0 0 4 62,-2.9 7,-3.0 1,-0.4 2,-0.3 0.506 67.2 12.9-115.9 -10.5 62.3 23.1 33.8 130 166 A S E -GH 191 135D 0 61,-1.4 61,-2.3 5,-0.3 2,-0.4 -0.934 48.4-170.2-167.8 141.9 62.4 24.5 30.3 131 167 A I E > S-GH 190 134D 0 3,-2.6 3,-1.4 -2,-0.3 59,-0.2 -0.973 72.9 -37.0-135.5 116.5 60.2 26.3 27.7 132 168 A G T 3 S- 0 0 0 57,-1.7 1127,-0.1 1125,-0.6 56,-0.1 -0.428 122.6 -28.0 66.3-141.7 61.6 26.7 24.2 133 169 A Q T 3 S+ 0 0 98 -2,-0.1 2,-0.6 -3,-0.1 -1,-0.3 0.605 119.9 95.4 -82.5 -11.5 65.3 27.3 24.3 134 170 A K E < -H 131 0D 45 -3,-1.4 -3,-2.6 40,-0.1 2,-0.3 -0.715 56.8-175.4 -87.1 119.8 65.1 29.0 27.7 135 171 A E E -H 130 0D 53 -2,-0.6 2,-1.3 -5,-0.2 -5,-0.3 -0.735 37.2-106.7-112.8 159.5 65.8 26.6 30.6 136 172 A V > - 0 0 5 -7,-3.0 3,-1.7 -2,-0.3 4,-0.0 -0.726 35.6-167.4 -84.2 97.3 65.7 27.0 34.4 137 173 A E G > S+ 0 0 113 -2,-1.3 3,-1.7 1,-0.3 4,-0.3 0.782 77.8 69.1 -58.3 -32.3 69.5 27.1 34.9 138 174 A E G 3 S+ 0 0 77 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 0.719 99.1 53.0 -61.3 -19.0 69.2 26.6 38.7 139 175 A L G < S+ 0 0 1 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.244 74.0 99.7-103.3 14.1 68.0 23.0 38.0 140 176 A K S < S+ 0 0 96 -3,-1.7 2,-0.7 2,-0.1 -1,-0.2 0.845 71.5 72.6 -66.7 -34.4 70.8 21.8 35.8 141 177 A D S > S- 0 0 113 -3,-0.3 3,-0.6 -4,-0.3 -1,-0.0 -0.754 73.0-161.6 -82.8 116.3 72.4 20.0 38.7 142 178 A K G > + 0 0 25 -2,-0.7 3,-1.7 1,-0.2 121,-0.2 0.140 58.5 110.4 -89.6 21.9 70.1 17.0 39.4 143 179 A S G > + 0 0 67 1,-0.3 3,-1.9 2,-0.2 -1,-0.2 0.805 65.8 73.1 -64.8 -27.0 71.3 16.3 42.9 144 180 A Y G X S+ 0 0 4 -3,-0.6 3,-2.5 1,-0.3 7,-0.4 0.642 72.1 85.7 -63.3 -11.6 67.9 17.5 44.2 145 181 A F G < S+ 0 0 0 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.739 92.4 48.0 -59.5 -22.5 66.4 14.3 42.8 146 182 A A G < S+ 0 0 26 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.171 96.2 86.9-103.3 17.9 67.4 12.8 46.1 147 183 A N <> - 0 0 50 -3,-2.5 4,-2.6 1,-0.2 3,-0.3 -0.798 49.1-177.0-125.2 93.0 65.9 15.6 48.2 148 184 A P H > S+ 0 0 40 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.898 88.3 52.7 -49.8 -48.2 62.2 15.4 49.1 149 185 A E H > S+ 0 0 137 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.900 111.9 45.4 -57.4 -44.0 62.2 18.8 50.8 150 186 A K H > S+ 0 0 86 -3,-0.3 4,-3.0 2,-0.2 5,-0.2 0.955 113.1 48.9 -65.2 -51.3 63.7 20.4 47.7 151 187 A L H X S+ 0 0 1 -4,-2.6 4,-2.2 -7,-0.4 -2,-0.2 0.949 114.0 46.1 -52.7 -52.5 61.3 18.7 45.2 152 188 A L H X S+ 0 0 58 -4,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.891 111.6 54.5 -58.4 -38.5 58.3 19.6 47.3 153 189 A S H X S+ 0 0 51 -4,-2.0 4,-2.2 -5,-0.3 -2,-0.2 0.924 107.5 48.0 -60.8 -47.8 59.8 23.1 47.5 154 190 A Y H X S+ 0 0 24 -4,-3.0 4,-2.3 1,-0.2 -1,-0.2 0.862 111.4 50.9 -63.5 -36.4 60.0 23.5 43.8 155 191 A H H X S+ 0 0 22 -4,-2.2 4,-1.6 -5,-0.2 -1,-0.2 0.926 108.7 51.4 -67.2 -43.3 56.5 22.3 43.3 156 192 A E H < S+ 0 0 111 -4,-2.5 4,-0.3 1,-0.2 -2,-0.2 0.911 113.0 45.0 -60.3 -43.2 55.2 24.8 45.9 157 193 A K H >< S+ 0 0 63 -4,-2.2 3,-2.4 1,-0.2 -1,-0.2 0.898 106.3 59.7 -68.6 -38.9 56.9 27.6 44.1 158 194 A A H >< S+ 0 0 0 -4,-2.3 3,-2.0 1,-0.3 6,-0.4 0.856 97.3 61.9 -56.3 -33.8 55.7 26.4 40.7 159 195 A E T 3< S+ 0 0 63 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.676 102.7 50.8 -66.5 -15.8 52.2 26.8 42.1 160 196 A D T < S+ 0 0 129 -3,-2.4 2,-0.4 -4,-0.3 -1,-0.3 0.179 97.0 91.3-104.6 15.2 53.1 30.5 42.4 161 197 A S S X S- 0 0 14 -3,-2.0 3,-0.7 1,-0.1 8,-0.0 -0.899 70.1-144.3-114.4 141.2 54.3 30.7 38.8 162 198 A E T 3 S+ 0 0 103 -2,-0.4 -1,-0.1 1,-0.2 -114,-0.1 0.624 112.3 34.6 -74.1 -12.1 52.2 31.7 35.8 163 199 A L T 3 S- 0 0 12 2,-0.1 -1,-0.2 -5,-0.1 -35,-0.2 0.190 114.0-115.6-123.1 9.3 54.3 29.1 33.9 164 200 A R < + 0 0 16 -3,-0.7 -36,-2.9 -6,-0.4 -6,-0.2 0.829 61.7 153.9 57.0 35.0 54.8 26.7 36.8 165 201 A I - 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