==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER AMINOACYL-TRNA SYNTHETASE 13-MAY-01 1H4Q . COMPND 2 MOLECULE: PROLYL-TRNA SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR A.YAREMCHUK,M.TUKALO,S.CUSACK . 928 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37917.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 690 74.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 189 20.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 60 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 279 30.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 1 1 2 2 0 0 4 4 0 0 0 2 0 2 0 1 1 2 0 0 0 0 2 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 3 4 0 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 PARALLEL BRIDGES PER LADDER . 9 2 10 8 2 1 0 4 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 4 2 2 1 0 0 2 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 5 A K 0 0 226 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 125.2 23.4 143.5 91.5 2 6 A G + 0 0 50 2,-0.1 2,-0.9 3,-0.0 0, 0.0 -0.411 360.0 154.5-133.9 62.1 23.1 142.4 95.1 3 7 A L - 0 0 29 262,-0.2 10,-0.1 1,-0.0 3,-0.1 -0.784 48.1-123.0 -91.5 104.2 24.8 139.0 95.6 4 8 A T - 0 0 25 -2,-0.9 13,-0.1 8,-0.1 12,-0.1 -0.161 33.0-113.1 -46.0 126.7 25.9 138.9 99.2 5 9 A P >> - 0 0 36 0, 0.0 4,-2.0 0, 0.0 3,-0.7 -0.306 16.4-120.8 -66.2 149.9 29.6 138.2 99.2 6 10 A Q H 3> S+ 0 0 30 1,-0.2 4,-0.6 2,-0.2 7,-0.1 0.879 111.2 54.6 -56.5 -42.0 30.8 134.8 100.6 7 11 A S H 34 S+ 0 0 114 2,-0.2 -1,-0.2 1,-0.2 3,-0.1 0.762 108.3 49.8 -66.7 -26.2 33.0 136.5 103.2 8 12 A Q H <4 S- 0 0 143 -3,-0.7 -2,-0.2 1,-0.2 -1,-0.2 0.959 138.6 -17.2 -76.8 -53.6 30.1 138.5 104.6 9 13 A D H X - 0 0 71 -4,-2.0 4,-2.6 1,-0.1 3,-0.4 -0.610 56.7-171.9-158.6 91.5 27.6 135.6 104.9 10 14 A F H X S+ 0 0 18 -4,-0.6 4,-3.3 1,-0.2 5,-0.2 0.881 88.5 56.4 -50.1 -48.7 28.2 132.3 103.0 11 15 A S H > S+ 0 0 43 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.910 111.2 43.5 -52.9 -45.8 24.9 130.8 103.9 12 16 A E H > S+ 0 0 76 -3,-0.4 4,-2.6 2,-0.2 5,-0.3 0.903 111.2 54.7 -68.1 -40.5 23.1 133.8 102.4 13 17 A W H X S+ 0 0 0 -4,-2.6 4,-2.8 -8,-0.2 5,-0.3 0.967 111.2 46.3 -54.1 -54.3 25.5 133.7 99.4 14 18 A Y H X S+ 0 0 5 -4,-3.3 4,-2.0 1,-0.2 5,-0.2 0.965 113.3 46.3 -50.6 -64.7 24.5 130.1 98.8 15 19 A L H X S+ 0 0 38 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.845 116.6 45.2 -48.6 -43.1 20.7 130.6 99.2 16 20 A E H X S+ 0 0 36 -4,-2.6 4,-3.8 2,-0.2 5,-0.3 0.900 109.1 52.8 -71.9 -44.5 20.7 133.7 96.9 17 21 A V H X S+ 0 0 0 -4,-2.8 4,-2.1 -5,-0.3 6,-0.2 0.859 109.8 51.5 -61.4 -32.4 22.9 132.3 94.2 18 22 A I H <>S+ 0 0 0 -4,-2.0 5,-2.1 -5,-0.3 6,-1.1 0.911 115.1 42.2 -68.4 -41.7 20.6 129.3 94.0 19 23 A Q H ><5S+ 0 0 87 -4,-1.5 3,-0.9 -5,-0.2 -2,-0.2 0.951 118.3 43.7 -69.3 -51.8 17.6 131.6 93.7 20 24 A K H 3<5S+ 0 0 98 -4,-3.8 -2,-0.2 1,-0.3 -3,-0.2 0.818 113.0 49.3 -67.3 -33.1 19.2 134.0 91.3 21 25 A A T 3<5S- 0 0 0 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.483 109.6-126.2 -83.5 -2.0 20.8 131.4 89.0 22 26 A E T < 5 + 0 0 83 -3,-0.9 17,-0.7 -4,-0.2 16,-0.3 0.858 65.5 138.9 59.3 39.9 17.4 129.7 89.0 23 27 A L S S- 0 0 11 505,-0.2 3,-2.3 1,-0.1 -2,-0.3 -0.777 97.0-104.0 -93.9 131.7 5.7 122.1 101.8 30 34 A R T 3 S+ 0 0 58 -2,-0.5 103,-0.2 1,-0.3 105,-0.2 -0.205 105.2 17.6 -52.5 135.2 8.3 122.8 104.5 31 35 A G T 3 S+ 0 0 0 103,-0.3 112,-1.8 1,-0.2 113,-0.4 0.328 104.2 109.4 84.4 -7.2 11.6 121.2 103.7 32 36 A T < - 0 0 1 -3,-2.3 -5,-2.7 -5,-0.2 -1,-0.2 -0.816 46.0-169.7-107.7 144.3 10.8 120.6 100.1 33 37 A I E -A 26 0A 4 -2,-0.4 2,-0.5 111,-0.3 -7,-0.3 -0.750 20.4-128.0-123.7 171.5 12.2 122.4 97.0 34 38 A V E -A 25 0A 0 -9,-3.6 -9,-2.4 -2,-0.2 2,-0.8 -0.987 18.9-143.9-121.2 123.5 11.5 122.7 93.3 35 39 A V E -AB 24 530A 1 495,-2.7 495,-2.2 -2,-0.5 -11,-0.3 -0.808 19.3-149.5 -92.0 111.7 14.4 122.0 91.0 36 40 A R >> - 0 0 34 -13,-1.3 4,-2.6 -2,-0.8 3,-0.8 -0.372 31.0 -93.0 -76.0 158.9 14.1 124.3 88.0 37 41 A P H 3> S+ 0 0 21 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.832 122.0 49.6 -36.1 -61.8 15.4 123.4 84.6 38 42 A Y H 3> S+ 0 0 24 -16,-0.3 4,-1.0 1,-0.2 -15,-0.2 0.879 116.3 43.7 -52.6 -42.5 18.9 124.8 84.8 39 43 A G H <> S+ 0 0 0 -3,-0.8 4,-1.4 -17,-0.7 3,-0.5 0.914 114.1 49.2 -70.0 -41.4 19.5 123.1 88.1 40 44 A Y H X S+ 0 0 14 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.799 101.0 65.1 -67.6 -29.5 17.9 119.8 87.0 41 45 A A H X S+ 0 0 23 -4,-2.8 4,-1.8 -5,-0.3 -1,-0.2 0.895 101.1 51.2 -59.1 -39.3 20.1 119.9 83.8 42 46 A I H X S+ 0 0 4 -4,-1.0 4,-2.0 -3,-0.5 -1,-0.2 0.946 107.8 51.5 -63.0 -47.3 23.1 119.6 86.2 43 47 A W H X S+ 0 0 3 -4,-1.4 4,-2.3 1,-0.2 -2,-0.2 0.867 107.4 54.1 -57.7 -38.4 21.5 116.6 87.9 44 48 A E H X S+ 0 0 48 -4,-2.3 4,-3.0 2,-0.2 -1,-0.2 0.906 105.8 50.9 -64.7 -42.4 20.9 114.9 84.5 45 49 A N H X S+ 0 0 22 -4,-1.8 4,-2.3 229,-0.2 -1,-0.2 0.896 110.0 51.2 -62.4 -38.4 24.5 115.2 83.5 46 50 A I H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 5,-0.3 0.931 110.3 49.2 -62.9 -44.9 25.5 113.7 86.8 47 51 A Q H X S+ 0 0 47 -4,-2.3 4,-3.2 1,-0.2 5,-0.3 0.959 109.5 52.7 -57.2 -53.0 23.1 110.8 86.1 48 52 A Q H X S+ 0 0 131 -4,-3.0 4,-1.9 2,-0.2 -1,-0.2 0.902 113.5 42.0 -50.1 -49.8 24.5 110.3 82.6 49 53 A V H X S+ 0 0 17 -4,-2.3 4,-2.2 2,-0.2 5,-0.2 0.978 116.8 45.8 -65.1 -55.2 28.0 110.0 83.8 50 54 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.868 112.3 52.4 -55.9 -39.5 27.3 107.9 86.8 51 55 A D H X S+ 0 0 36 -4,-3.2 4,-3.0 -5,-0.3 -1,-0.2 0.911 106.9 50.4 -66.8 -42.6 25.1 105.6 84.8 52 56 A R H X S+ 0 0 87 -4,-1.9 4,-2.4 -5,-0.3 -1,-0.2 0.935 114.4 47.1 -60.0 -41.9 27.6 105.0 82.1 53 57 A M H < S+ 0 0 2 -4,-2.2 4,-0.4 2,-0.2 -2,-0.2 0.871 112.3 48.1 -67.9 -36.9 30.1 104.1 84.9 54 58 A F H ><>S+ 0 0 2 -4,-2.5 5,-1.9 -5,-0.2 3,-0.9 0.928 112.8 50.1 -67.6 -42.2 27.6 101.8 86.7 55 59 A K H ><5S+ 0 0 152 -4,-3.0 3,-1.9 1,-0.3 -2,-0.2 0.909 104.2 55.4 -62.8 -45.9 26.8 100.1 83.4 56 60 A E T 3<5S+ 0 0 126 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.613 107.4 54.1 -64.7 -11.3 30.5 99.5 82.4 57 61 A T T < 5S- 0 0 43 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.002 124.8-100.7-111.5 26.6 30.8 97.7 85.8 58 62 A G T < 5S+ 0 0 44 -3,-1.9 -3,-0.2 1,-0.2 2,-0.2 0.722 72.0 141.6 67.4 27.3 27.9 95.4 85.2 59 63 A H < - 0 0 12 -5,-1.9 2,-0.4 -8,-0.1 64,-0.2 -0.600 33.6-154.3 -96.6 163.8 25.1 97.0 87.2 60 64 A Q E -c 123 0B 117 62,-2.2 64,-1.9 -2,-0.2 2,-0.2 -0.999 14.8-123.8-138.2 134.8 21.5 97.2 86.1 61 65 A N E +c 124 0B 12 -2,-0.4 2,-0.3 62,-0.2 64,-0.2 -0.494 35.6 163.2 -78.2 146.4 18.8 99.7 87.0 62 66 A A - 0 0 1 62,-2.0 2,-0.4 -2,-0.2 64,-0.4 -0.842 30.5-124.5-145.9 177.8 15.6 98.5 88.6 63 67 A Y B -K 502 0C 5 439,-2.1 439,-2.4 -2,-0.3 62,-0.1 -0.906 20.8-172.0-141.7 113.8 12.8 100.2 90.5 64 68 A F - 0 0 2 -2,-0.4 437,-0.1 437,-0.2 41,-0.0 -0.638 39.2 -73.9 -99.0 159.4 11.6 99.2 93.9 65 69 A P - 0 0 1 0, 0.0 -1,-0.1 0, 0.0 39,-0.1 -0.058 21.8-142.7 -53.5 145.5 8.5 100.5 95.7 66 70 A L S S+ 0 0 0 31,-0.1 32,-3.0 63,-0.0 2,-0.4 0.844 86.5 70.9 -74.7 -38.6 8.2 104.0 97.4 67 71 A F E -M 97 0D 0 30,-0.2 429,-0.2 429,-0.1 30,-0.2 -0.715 65.2-169.7 -89.5 127.9 6.2 102.5 100.2 68 72 A I E -M 96 0D 0 28,-2.9 28,-2.9 -2,-0.4 2,-0.1 -0.936 31.3-107.3-118.9 136.3 7.8 100.3 102.8 69 73 A P E >> -M 95 0D 12 0, 0.0 3,-1.6 0, 0.0 4,-0.9 -0.419 27.0-133.6 -60.5 127.5 6.0 98.2 105.5 70 74 A M H >> S+ 0 0 21 24,-1.4 4,-1.5 1,-0.3 3,-1.1 0.891 104.2 63.7 -50.1 -44.2 6.7 100.0 108.8 71 75 A S H 34 S+ 0 0 61 1,-0.3 -1,-0.3 2,-0.2 24,-0.0 0.814 94.8 60.8 -50.9 -34.4 7.5 96.6 110.4 72 76 A F H <4 S+ 0 0 45 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.902 108.8 42.3 -60.6 -41.5 10.5 96.4 108.0 73 77 A L H << 0 0 61 -3,-1.1 -1,-0.2 -4,-0.9 -2,-0.2 0.688 360.0 360.0 -79.5 -19.6 11.9 99.6 109.6 74 78 A R < 0 0 118 -4,-1.5 -2,-0.2 2,-0.0 -1,-0.2 0.720 360.0 360.0 -91.1 360.0 11.0 98.4 113.1 75 ! 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 76 87 A F 0 0 110 0, 0.0 4,-0.2 0, 0.0 477,-0.1 0.000 360.0 360.0 360.0 130.2 7.5 106.5 114.3 77 88 A S > - 0 0 64 2,-0.1 3,-1.9 1,-0.1 475,-0.4 0.128 360.0-118.8 -29.8 132.6 11.2 107.3 113.8 78 89 A P T 3 S+ 0 0 81 0, 0.0 474,-1.5 0, 0.0 475,-0.4 0.915 107.0 56.3 -46.6 -60.7 11.6 111.1 113.3 79 90 A E T 3 S+ 0 0 95 473,-0.2 53,-2.2 472,-0.1 2,-0.3 0.472 92.5 97.6 -58.9 4.1 13.1 111.2 109.8 80 91 A L < - 0 0 9 -3,-1.9 472,-1.3 51,-0.2 2,-0.5 -0.730 61.0-151.0-100.9 144.2 10.1 109.2 108.4 81 92 A A E -N 551 0D 0 16,-0.4 16,-2.2 -2,-0.3 2,-0.5 -0.914 26.1-152.3-103.4 132.5 7.0 110.4 106.7 82 93 A V E -NO 550 96D 0 468,-3.2 467,-1.8 -2,-0.5 468,-1.1 -0.930 15.2-152.1-121.0 129.9 4.2 108.0 107.3 83 94 A V E +NO 548 95D 0 12,-2.9 12,-2.4 -2,-0.5 465,-0.2 -0.802 29.8 154.0 -90.7 129.1 1.1 107.2 105.3 84 95 A T E + 0 0 23 463,-1.8 7,-2.8 -2,-0.5 2,-0.4 0.543 62.7 54.5-125.6 -29.2 -1.7 106.0 107.6 85 96 A H E +NO 547 90D 27 462,-1.1 462,-3.1 5,-0.2 -1,-0.3 -0.901 63.7 147.4-110.9 137.9 -4.7 106.9 105.5 86 97 A A E > +NO 546 89D 4 3,-1.9 3,-0.5 -2,-0.4 460,-0.2 -0.821 62.0 16.9-171.6 129.3 -5.0 105.6 102.0 87 98 A G T 3 S- 0 0 27 458,-1.2 457,-0.2 456,-1.1 3,-0.1 0.617 122.8 -71.8 80.6 11.3 -7.9 104.5 99.8 88 99 A G T 3 S+ 0 0 33 457,-0.4 -1,-0.2 454,-0.4 2,-0.1 -0.174 119.0 82.1 96.4 -40.8 -10.3 106.4 102.1 89 100 A E E < S- O 0 86D 158 -3,-0.5 -3,-1.9 454,-0.1 2,-0.5 -0.231 90.9 -94.6 -87.4-179.7 -10.0 103.9 104.9 90 101 A E E - O 0 85D 127 -5,-0.2 -5,-0.2 -3,-0.1 -1,-0.1 -0.866 46.4-107.5-100.4 131.1 -7.3 103.7 107.6 91 102 A L E - 0 0 36 -7,-2.8 -1,-0.1 -2,-0.5 -4,-0.0 -0.172 11.6-135.7 -58.8 146.6 -4.4 101.3 106.8 92 103 A E E S+ 0 0 208 1,-0.3 -1,-0.1 2,-0.0 -2,-0.0 0.994 99.3 18.9 -62.4 -60.9 -4.1 98.1 108.7 93 104 A E E S- 0 0 85 -3,-0.0 -1,-0.3 -23,-0.0 2,-0.1 -0.918 95.8-114.1-111.4 134.3 -0.4 98.7 109.1 94 105 A P E - 0 0 32 0, 0.0 -24,-1.4 0, 0.0 2,-0.4 -0.420 30.1-133.6 -69.1 142.8 1.1 102.2 108.6 95 106 A L E -MO 69 83D 13 -12,-2.4 -12,-2.9 -26,-0.2 2,-0.4 -0.787 8.5-143.5-102.2 141.0 3.4 102.7 105.6 96 107 A A E -MO 68 82D 0 -28,-2.9 -28,-2.9 -2,-0.4 2,-0.7 -0.789 17.2-126.3-101.1 140.9 6.7 104.5 105.6 97 108 A V E -M 67 0D 0 -16,-2.2 -16,-0.4 -2,-0.4 -30,-0.2 -0.796 50.2 -95.5 -85.2 118.0 7.9 106.6 102.7 98 109 A R - 0 0 1 -32,-3.0 32,-2.4 -2,-0.7 3,-0.1 0.053 40.0-179.0 -38.6 126.4 11.3 105.0 101.9 99 110 A P S S- 0 0 11 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.551 83.4 -14.6 -99.9 -15.4 14.3 106.8 103.5 100 111 A T - 0 0 22 30,-0.0 3,-0.2 49,-0.0 30,-0.1 -0.892 67.9-124.2-176.5 158.8 16.5 104.2 101.7 101 112 A S S > S+ 0 0 0 -2,-0.3 4,-2.2 -3,-0.1 5,-0.3 0.478 70.5 109.3-102.7 -0.3 15.7 100.9 100.0 102 113 A E H > S+ 0 0 11 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.862 82.2 49.4 -37.9 -58.5 17.9 98.2 101.7 103 114 A T H > S+ 0 0 14 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.946 111.6 43.5 -51.0 -64.0 15.0 96.5 103.4 104 115 A V H > S+ 0 0 0 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.868 115.7 49.9 -54.5 -39.2 12.5 96.1 100.5 105 116 A I H X S+ 0 0 2 -4,-2.2 4,-3.2 2,-0.2 -1,-0.3 0.896 109.4 52.5 -66.6 -37.8 15.3 95.0 98.2 106 117 A G H X S+ 0 0 1 -4,-2.5 4,-2.7 -5,-0.3 -2,-0.2 0.953 106.8 52.4 -60.7 -49.5 16.4 92.5 100.9 107 118 A Y H X S+ 0 0 74 -4,-2.7 4,-1.0 1,-0.2 -1,-0.2 0.933 114.7 42.1 -49.8 -52.2 12.9 91.1 101.1 108 119 A M H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 3,-0.5 0.888 111.7 54.4 -64.6 -40.6 12.9 90.7 97.3 109 120 A W H X S+ 0 0 8 -4,-3.2 4,-2.7 1,-0.2 -1,-0.2 0.864 99.5 64.1 -61.3 -35.0 16.4 89.3 97.3 110 121 A S H < S+ 0 0 26 -4,-2.7 122,-0.3 1,-0.2 -1,-0.2 0.891 110.9 35.8 -55.5 -42.5 15.3 86.7 99.8 111 122 A K H < S+ 0 0 88 -4,-1.0 -1,-0.2 -3,-0.5 -2,-0.2 0.708 118.9 48.6 -87.2 -20.9 12.9 85.2 97.3 112 123 A W H < S+ 0 0 31 -4,-1.7 2,-0.4 2,-0.0 -2,-0.2 0.856 96.2 76.2 -86.6 -37.6 15.0 85.7 94.2 113 124 A I < + 0 0 1 -4,-2.7 119,-0.3 -5,-0.2 3,-0.1 -0.626 40.8 132.9 -83.5 130.6 18.3 84.3 95.4 114 125 A R + 0 0 154 -2,-0.4 120,-1.9 1,-0.4 2,-0.3 0.494 65.1 37.2-139.5 -37.0 18.7 80.5 95.7 115 126 A S B > S-r 234 0E 34 118,-0.2 3,-2.4 1,-0.1 -1,-0.4 -0.852 75.2-118.2-124.9 158.6 22.0 79.6 94.1 116 127 A W G > S+ 0 0 57 118,-1.3 3,-2.3 1,-0.3 119,-0.1 0.816 116.4 69.1 -62.5 -25.2 25.5 81.1 93.9 117 128 A R G 3 S+ 0 0 131 1,-0.3 -1,-0.3 118,-0.0 118,-0.0 0.566 90.2 64.2 -68.0 -5.7 24.7 81.2 90.2 118 129 A D G < S+ 0 0 58 -3,-2.4 -1,-0.3 3,-0.0 -2,-0.2 0.475 94.0 125.5 -93.0 -7.0 22.2 83.8 91.2 119 130 A L < + 0 0 23 -3,-2.3 35,-0.1 -4,-0.2 2,-0.1 -0.760 34.2 43.8-112.1 159.2 25.0 86.1 92.4 120 131 A P - 0 0 53 0, 0.0 2,-0.7 0, 0.0 34,-0.2 0.558 62.6-158.8 -82.2 158.4 26.3 88.7 92.2 121 132 A Q E - D 0 153B 36 32,-2.4 32,-1.6 -2,-0.1 2,-0.6 -0.908 10.7-173.4 -97.1 114.3 23.2 90.9 92.4 122 133 A L E + D 0 152B 36 -2,-0.7 -62,-2.2 30,-0.2 2,-0.3 -0.739 17.5 165.1-113.0 83.9 24.3 94.2 90.9 123 134 A L E +cD 60 151B 7 28,-2.5 28,-3.3 -2,-0.6 2,-0.3 -0.750 17.4 177.6-108.2 146.7 21.5 96.6 91.3 124 135 A N E -cD 61 150B 1 -64,-1.9 -62,-2.0 -2,-0.3 2,-0.4 -0.995 7.0-165.8-140.2 147.0 21.0 100.4 91.0 125 136 A Q E - D 0 149B 2 24,-1.4 24,-2.9 -2,-0.3 2,-0.6 -0.990 8.7-156.2-139.4 127.5 18.0 102.6 91.4 126 137 A W E + D 0 148B 25 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123.3 107.9 136 147 A T + 0 0 46 -2,-0.5 6,-0.2 6,-0.1 -104,-0.1 -0.540 33.3 157.7 -93.2 153.3 15.1 123.9 104.3 137 148 A R B >> -T 141 0F 87 4,-0.5 4,-2.5 -2,-0.2 3,-1.6 -0.512 47.5-115.2-169.7 88.3 18.5 124.3 102.5 138 149 A P T 34 S- 0 0 0 0, 0.0 2,-0.1 0, 0.0 4,-0.1 0.048 89.4 -10.7 -35.7 121.4 18.4 123.6 98.8 139 150 A F T 34 S+ 0 0 1 1,-0.1 117,-0.3 116,-0.0 116,-0.1 0.102 128.6 70.9 72.8 -22.0 20.4 120.5 97.7 140 151 A L T <4 S- 0 0 9 -3,-1.6 2,-0.2 1,-0.2 -1,-0.1 0.874 115.0 -4.9 -92.3 -41.4 22.1 120.3 101.1 141 152 A R B < S+T 137 0F 109 -4,-2.5 -4,-0.5 3,-0.0 2,-0.3 -0.748 75.5 149.2-159.6 106.2 19.3 119.1 103.4 142 153 A T - 0 0 4 -2,-0.2 -11,-0.3 -6,-0.2 -110,-0.2 -0.958 51.9-115.2-138.3 154.5 15.7 118.6 102.3 143 154 A S S S+ 0 0 0 -112,-1.8 -12,-3.3 -10,-0.5 2,-0.4 0.938 106.0 26.4 -50.8 -57.4 12.7 116.4 103.2 144 155 A E E S+D 130 0B 5 -113,-0.4 2,-0.3 -14,-0.2 -111,-0.3 -0.862 76.7 166.7-109.0 146.6 12.6 114.8 99.8 145 156 A F E -D 129 0B 23 -16,-1.9 -16,-1.7 -2,-0.4 2,-0.3 -0.990 31.3-118.6-158.3 151.3 15.6 114.5 97.5 146 157 A L E +D 128 0B 12 -2,-0.3 106,-2.0 -18,-0.2 2,-0.3 -0.659 44.4 139.2 -91.2 149.0 16.8 112.7 94.4 147 158 A W E -DE 127 251B 24 -20,-2.5 -20,-2.2 -2,-0.3 2,-0.4 -0.936 48.8-104.6-165.8-173.4 19.7 110.3 94.3 148 159 A Q E -DE 126 250B 0 102,-1.7 102,-1.6 -2,-0.3 2,-0.5 -0.999 29.9-168.4-128.9 124.8 21.0 107.0 93.0 149 160 A E E -DE 125 249B 2 -24,-2.9 -24,-1.4 -2,-0.4 2,-0.3 -0.957 3.9-162.7-123.1 115.9 21.1 104.1 95.4 150 161 A G E -DE 124 248B 0 98,-3.4 98,-1.8 -2,-0.5 2,-0.3 -0.688 6.0-174.1 -95.6 149.6 23.0 101.0 94.5 151 162 A H E +DE 123 247B 4 -28,-3.3 -28,-2.5 -2,-0.3 2,-0.3 -0.983 3.7 179.0-143.8 128.1 22.6 97.6 96.1 152 163 A T E -DE 122 246B 0 94,-1.7 94,-1.9 -2,-0.3 2,-0.4 -0.922 13.9-156.6-130.3 157.1 24.6 94.4 95.5 153 164 A A E -DE 121 245B 0 -32,-1.6 -32,-2.4 -2,-0.3 2,-0.3 -0.999 17.6-173.8-132.9 128.6 24.6 90.9 96.9 154 165 A H E - E 0 244B 3 90,-2.8 90,-2.9 -2,-0.4 3,-0.1 -0.810 32.3-136.2-123.6 163.7 27.7 88.6 96.8 155 166 A A S S+ 0 0 18 -2,-0.3 2,-0.3 88,-0.2 -1,-0.1 0.847 92.6 39.6 -83.2 -37.5 28.6 85.1 97.6 156 167 A T S > S- 0 0 62 88,-0.1 4,-1.5 1,-0.1 88,-0.1 -0.829 75.8-129.5-115.6 153.3 31.9 86.0 99.3 157 168 A R H > S+ 0 0 131 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.868 108.5 58.5 -64.8 -35.2 32.9 88.8 101.6 158 169 A E H > S+ 0 0 119 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.923 104.5 46.7 -61.4 -47.7 35.8 89.6 99.4 159 170 A E H > S+ 0 0 71 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.874 112.6 53.3 -62.2 -37.0 33.8 90.2 96.3 160 171 A A H X S+ 0 0 0 -4,-1.5 4,-2.3 1,-0.2 -2,-0.2 0.926 110.0 45.5 -63.5 -47.6 31.5 92.4 98.3 161 172 A E H X S+ 0 0 51 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.848 109.2 55.1 -67.8 -33.2 34.3 94.5 99.7 162 173 A E H X S+ 0 0 91 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.889 108.4 50.5 -66.3 -34.5 35.9 94.8 96.3 163 174 A E H X S+ 0 0 3 -4,-1.7 4,-2.4 1,-0.2 5,-0.2 0.945 104.5 57.7 -65.7 -47.1 32.5 96.2 95.1 164 175 A V H X S+ 0 0 0 -4,-2.3 4,-1.5 1,-0.3 -1,-0.2 0.853 113.5 38.4 -52.7 -39.7 32.4 98.7 97.9 165 176 A R H X S+ 0 0 98 -4,-1.7 4,-1.9 2,-0.2 -1,-0.3 0.796 108.6 62.5 -83.7 -28.0 35.7 100.2 96.8 166 177 A R H X S+ 0 0 109 -4,-2.0 4,-1.2 -5,-0.2 -2,-0.2 0.924 109.6 42.3 -61.1 -41.3 34.9 99.9 93.1 167 178 A M H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 3,-0.3 0.925 109.3 54.1 -73.0 -45.2 32.0 102.2 93.6 168 179 A L H X S+ 0 0 0 -4,-1.5 4,-2.5 1,-0.3 -1,-0.2 0.868 108.1 53.4 -57.4 -35.0 33.6 104.8 96.0 169 180 A S H X S+ 0 0 55 -4,-1.9 4,-2.3 2,-0.2 -1,-0.3 0.886 106.6 51.8 -66.8 -37.2 36.3 105.1 93.3 170 181 A I H X S+ 0 0 16 -4,-1.2 4,-2.8 -3,-0.3 -2,-0.2 0.957 109.5 49.1 -62.4 -49.2 33.6 105.8 90.8 171 182 A Y H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.913 112.3 49.6 -55.1 -43.4 32.2 108.5 93.0 172 183 A A H X S+ 0 0 1 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.854 108.9 51.0 -66.4 -34.3 35.7 109.9 93.4 173 184 A R H X>S+ 0 0 76 -4,-2.3 4,-2.7 2,-0.2 5,-0.6 0.910 108.9 52.4 -69.9 -39.3 36.2 109.9 89.6 174 185 A L H X>S+ 0 0 0 -4,-2.8 5,-1.7 1,-0.2 4,-1.1 0.939 113.4 44.3 -59.4 -46.2 32.9 111.7 89.2 175 186 A A H <5S+ 0 0 0 -4,-2.3 6,-3.1 3,-0.2 5,-0.3 0.901 123.0 34.1 -66.4 -43.2 34.1 114.3 91.7 176 187 A R H <5S+ 0 0 73 -4,-2.6 -2,-0.2 4,-0.2 -3,-0.2 0.915 125.8 33.8 -82.7 -45.3 37.6 114.7 90.3 177 188 A E H <5S+ 0 0 82 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.1 0.609 134.8 22.3 -88.0 -13.0 37.3 114.3 86.5 178 189 A Y T <> - 0 0 4 244,-0.1 4,-1.4 10,-0.1 3,-0.6 -0.578 33.1 -96.1 -95.8 165.1 34.4 105.8 112.3 190 201 A E T 34 S+ 0 0 106 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.857 127.1 49.6 -46.7 -42.8 32.0 103.6 114.3 191 202 A K T 34 S+ 0 0 43 1,-0.2 -1,-0.3 0, 0.0 -3,-0.0 0.886 117.1 40.5 -64.9 -39.2 30.2 106.7 115.5 192 203 A E T <4 S+ 0 0 55 -3,-0.6 -2,-0.2 8,-0.1 -1,-0.2 0.455 94.6 99.3 -91.6 -3.9 29.9 108.2 112.1 193 204 A K S < S- 0 0 51 -4,-1.4 2,-0.3 -3,-0.4 -4,-0.0 -0.082 85.4 -74.7 -78.9 179.4 29.0 105.1 109.9 194 205 A F > - 0 0 55 1,-0.1 3,-1.3 2,-0.0 -1,-0.1 -0.589 43.1-126.4 -75.3 133.6 25.7 103.8 108.5 195 206 A A T 3 S+ 0 0 96 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.1 0.926 106.1 36.7 -44.7 -63.5 23.7 102.2 111.3 196 207 A G T 3 S+ 0 0 26 -3,-0.0 -1,-0.3 28,-0.0 2,-0.2 0.472 101.6 98.5 -74.8 0.0 23.1 98.8 109.5 197 208 A A < - 0 0 3 -3,-1.3 24,-0.3 1,-0.1 3,-0.1 -0.511 67.7-142.3 -91.2 157.7 26.6 98.7 107.9 198 209 A V S S- 0 0 57 22,-2.9 2,-0.3 1,-0.4 23,-0.2 0.939 89.8 -14.0 -75.1 -53.6 29.7 96.8 109.0 199 210 A Y E - H 0 220B 51 21,-1.5 21,-2.2 -3,-0.1 2,-0.4 -0.963 66.4-136.7-145.7 160.8 31.8 99.8 107.9 200 211 A T E - H 0 219B 3 -2,-0.3 -12,-2.7 -12,-0.3 2,-0.3 -0.979 8.8-162.9-127.3 127.3 31.3 102.9 105.7 201 212 A T E +FH 187 218B 2 17,-2.9 17,-2.3 -2,-0.4 2,-0.3 -0.740 20.6 172.2-101.2 155.4 33.6 104.4 103.1 202 213 A T E -FH 186 217B 0 -16,-2.3 -16,-2.5 -2,-0.3 2,-0.5 -0.972 33.6-127.7-156.0 166.7 33.1 108.0 101.9 203 214 A I E -FH 185 216B 0 13,-1.6 12,-1.9 -2,-0.3 13,-0.8 -0.995 28.9-156.7-121.4 124.0 34.6 110.8 99.9 204 215 A E E -FH 184 214B 0 -20,-2.0 -20,-1.9 -2,-0.5 2,-0.3 -0.887 8.0-169.6-110.2 133.2 34.9 114.1 101.7 205 216 A A E - H 0 213B 0 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114.1 102.4 215 226 A A E - 0 0 4 -12,-1.9 36,-0.4 -2,-0.9 2,-0.3 0.836 62.6 -11.5 -74.3 -34.8 29.8 113.8 98.6 216 227 A G E -H 203 0B 3 -13,-0.8 -13,-1.6 34,-0.1 2,-0.3 -0.966 58.2-149.5-165.7 149.3 29.1 110.0 98.5 217 228 A T E -HJ 202 249B 17 32,-1.7 32,-1.9 -2,-0.3 2,-0.4 -0.893 3.0-166.1-125.9 156.4 29.2 106.9 100.6 218 229 A S E -HJ 201 248B 0 -17,-2.3 -17,-2.9 -2,-0.3 2,-0.3 -0.953 17.4-159.0-141.8 116.5 29.8 103.2 100.0 219 230 A H E -HJ 200 247B 19 28,-4.2 28,-1.8 -2,-0.4 2,-0.7 -0.763 17.8-149.6-106.3 144.4 28.9 100.6 102.6 220 231 A Y E -HJ 199 246B 12 -21,-2.2 -22,-2.9 -2,-0.3 -21,-1.5 -0.946 18.4-178.9-104.0 115.0 29.9 97.1 103.4 221 232 A L > - 0 0 2 24,-2.2 3,-2.0 -2,-0.7 4,-0.4 0.407 12.6-164.4 -97.9 2.1 26.9 95.5 105.0 222 233 A G T 3 - 0 0 3 23,-0.4 23,-1.9 1,-0.2 -1,-0.3 -0.220 63.8 -37.5 50.2-133.1 28.3 92.1 105.7 223 234 A E T 3> S+ 0 0 51 21,-0.2 4,-3.4 1,-0.1 5,-0.3 0.205 105.9 111.2-108.7 15.2 25.5 89.7 106.4 224 235 A N H <> S+ 0 0 72 -3,-2.0 4,-2.5 1,-0.2 -1,-0.1 0.933 88.6 30.6 -55.1 -53.8 23.3 92.1 108.4 225 236 A F H > S+ 0 0 30 -4,-0.4 4,-2.8 2,-0.2 -1,-0.2 0.840 116.3 59.3 -77.2 -30.8 20.5 92.4 105.9 226 237 A A H >>S+ 0 0 0 -4,-0.2 5,-1.7 17,-0.2 4,-0.8 0.976 114.4 38.2 -58.3 -51.7 21.1 88.9 104.6 227 238 A R H ><5S+ 0 0 140 -4,-3.4 3,-0.7 3,-0.2 -2,-0.2 0.925 115.4 52.2 -64.6 -46.4 20.4 87.6 108.2 228 239 A A H 3<5S+ 0 0 71 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.852 124.9 27.5 -59.8 -34.5 17.7 90.2 108.9 229 240 A F H 3<5S- 0 0 37 -4,-2.8 -1,-0.2 -5,-0.1 -2,-0.2 0.269 110.0-114.2-113.8 10.9 15.8 89.2 105.7 230 241 A D T <<5 + 0 0 88 -4,-0.8 2,-0.7 -3,-0.7 -3,-0.2 0.987 47.8 170.2 56.1 71.5 16.9 85.6 105.3 231 242 A I < + 0 0 0 -5,-1.7 12,-1.9 -8,-0.2 2,-0.2 -0.838 15.7 148.2-116.8 93.0 19.0 85.9 102.1 232 243 A K E - S 0 242E 85 -2,-0.7 2,-0.3 -119,-0.3 10,-0.2 -0.733 22.9-174.4-121.2 172.1 20.8 82.6 101.6 233 244 A F E - S 0 241E 3 8,-1.9 8,-2.7 -2,-0.2 2,-0.6 -0.977 31.6-108.4-161.5 153.3 22.0 80.4 98.8 234 245 A Q E -rS 115 240E 94 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