==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE (PHOSPHOTRANSFERASE) 28-JUL-95 1AKY . COMPND 2 MOLECULE: ADENYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; . AUTHOR U.ABELE,G.E.SCHULZ . 218 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11262.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 164 75.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 16 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 39.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 3.2 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 0 0 0 0 0 2 1 1 2 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 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 0 PARALLEL BRIDGES PER LADDER . 3 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 3 A E 0 0 180 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 11.1 15.4 13.4 -4.1 2 4 A S + 0 0 65 2,-0.0 2,-0.3 26,-0.0 81,-0.2 -0.995 360.0 176.1-146.8 135.6 15.3 17.2 -4.1 3 5 A I - 0 0 3 79,-0.4 81,-1.4 -2,-0.3 2,-0.4 -0.987 18.2-168.4-141.4 138.8 13.1 19.7 -2.3 4 6 A R E +a 84 0A 61 -2,-0.3 107,-2.9 79,-0.3 108,-1.1 -0.944 40.4 143.4-122.8 110.7 12.9 23.5 -1.9 5 7 A M E -ab 85 112A 0 79,-2.2 81,-2.7 -2,-0.4 2,-0.4 -0.952 44.5-129.8-146.2 164.2 10.4 24.2 0.8 6 8 A V E -ab 86 113A 0 106,-2.1 108,-2.5 -2,-0.3 2,-0.5 -0.943 13.6-151.2-118.3 137.1 9.4 26.4 3.8 7 9 A L E -ab 87 114A 3 79,-2.8 81,-1.1 -2,-0.4 2,-0.4 -0.961 20.5-176.3-107.1 118.0 8.3 25.2 7.3 8 10 A I E + b 0 115A 6 106,-2.7 108,-2.9 -2,-0.5 83,-0.1 -0.956 18.3 124.9-118.6 135.6 5.9 27.6 9.0 9 11 A G - 0 0 3 -2,-0.4 108,-0.1 106,-0.2 3,-0.1 -0.943 54.1 -88.9-176.9 157.5 4.5 27.2 12.5 10 12 A P > - 0 0 5 0, 0.0 3,-2.1 0, 0.0 5,-0.3 -0.220 67.9 -68.7 -64.5 162.2 4.0 28.9 15.9 11 13 A P T 3 S+ 0 0 10 0, 0.0 116,-0.1 0, 0.0 164,-0.0 -0.318 124.7 16.9 -52.6 127.3 6.7 28.5 18.7 12 14 A G T 3 S+ 0 0 18 -3,-0.1 114,-0.0 114,-0.1 113,-0.0 0.386 85.6 121.5 90.3 -1.1 6.6 24.9 19.9 13 15 A A S < S- 0 0 5 -3,-2.1 106,-0.0 1,-0.1 -5,-0.0 0.740 88.5 -95.2 -69.0 -26.8 4.7 23.4 16.9 14 16 A G S > S+ 0 0 17 -4,-0.3 4,-2.1 -5,-0.1 5,-0.2 0.559 77.6 136.0 123.5 18.5 7.5 21.0 16.0 15 17 A K H > S+ 0 0 26 -5,-0.3 4,-2.2 1,-0.2 3,-0.1 0.932 80.2 43.3 -59.8 -51.5 9.6 22.6 13.3 16 18 A G H 4 S+ 0 0 43 1,-0.2 -1,-0.2 2,-0.2 123,-0.1 0.736 113.1 54.3 -67.8 -22.3 13.0 21.7 14.8 17 19 A T H 4 S+ 0 0 55 -3,-0.2 4,-0.4 1,-0.1 -1,-0.2 0.871 115.7 36.8 -78.8 -33.7 11.7 18.1 15.5 18 20 A Q H >X S+ 0 0 6 -4,-2.1 4,-1.7 1,-0.2 3,-0.7 0.775 98.1 76.8 -90.9 -30.2 10.6 17.5 11.9 19 21 A A H 3X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.3 5,-0.2 0.847 90.8 56.1 -55.3 -38.5 13.4 19.3 9.9 20 22 A P H 3> S+ 0 0 64 0, 0.0 4,-2.3 0, 0.0 -1,-0.3 0.893 105.3 53.5 -56.5 -41.8 15.9 16.5 10.5 21 23 A N H <> S+ 0 0 56 -3,-0.7 4,-2.4 -4,-0.4 -2,-0.2 0.933 112.2 43.5 -56.7 -49.8 13.5 14.0 9.0 22 24 A L H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 6,-0.4 0.883 112.3 52.9 -65.0 -39.6 13.2 16.1 5.9 23 25 A Q H X S+ 0 0 81 -4,-2.6 4,-1.0 -5,-0.2 5,-0.3 0.874 112.5 45.2 -67.3 -32.9 16.9 16.8 5.7 24 26 A E H < S+ 0 0 140 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.942 115.5 46.2 -74.1 -45.2 17.6 13.0 5.9 25 27 A R H < S+ 0 0 97 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.897 127.9 23.2 -66.6 -41.9 14.9 12.1 3.3 26 28 A F H < S- 0 0 0 -4,-2.5 -23,-0.3 -5,-0.2 -1,-0.2 0.425 94.3-127.7-109.8 -0.5 15.7 14.7 0.6 27 29 A H < + 0 0 124 -4,-1.0 2,-0.2 -5,-0.3 -4,-0.2 0.851 56.0 155.2 51.8 43.8 19.4 15.5 1.4 28 30 A A - 0 0 4 -6,-0.4 2,-0.3 -5,-0.3 56,-0.3 -0.547 50.7-100.1 -98.2 156.3 18.5 19.2 1.6 29 31 A A E -c 84 0A 6 54,-2.2 56,-3.1 50,-0.4 2,-0.8 -0.609 31.4-138.0 -72.3 133.0 20.3 22.0 3.5 30 32 A H E -c 85 0A 50 -2,-0.3 2,-0.8 54,-0.2 56,-0.2 -0.878 20.5-172.4 -95.8 106.4 18.5 22.9 6.7 31 33 A L E +c 86 0A 4 54,-2.7 56,-2.8 -2,-0.8 2,-0.6 -0.871 9.0 172.0-105.2 99.8 18.5 26.7 7.0 32 34 A A E > -c 87 0A 7 -2,-0.8 4,-1.8 54,-0.2 3,-0.2 -0.929 20.9-161.7-112.2 111.3 17.2 27.7 10.4 33 35 A T H > S+ 0 0 3 54,-1.1 4,-2.3 -2,-0.6 5,-0.2 0.827 90.9 57.3 -66.4 -28.0 17.5 31.4 11.2 34 36 A G H > S+ 0 0 15 53,-0.5 4,-2.3 1,-0.2 -1,-0.2 0.927 107.8 46.5 -63.9 -46.3 17.1 30.8 15.0 35 37 A D H > S+ 0 0 64 2,-0.2 4,-1.9 -3,-0.2 -2,-0.2 0.841 110.7 54.1 -62.9 -36.9 20.1 28.4 15.0 36 38 A M H X S+ 0 0 33 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.942 110.1 46.0 -64.7 -44.5 22.1 30.9 13.0 37 39 A L H X S+ 0 0 11 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.904 110.6 53.7 -63.0 -41.6 21.4 33.7 15.5 38 40 A R H X S+ 0 0 63 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.854 104.8 54.0 -66.2 -30.3 22.2 31.4 18.4 39 41 A S H X S+ 0 0 52 -4,-1.9 4,-1.5 1,-0.2 -1,-0.2 0.894 106.4 52.8 -70.8 -32.6 25.6 30.6 16.8 40 42 A Q H <>S+ 0 0 50 -4,-1.6 5,-1.6 2,-0.2 4,-0.4 0.886 108.4 51.1 -63.6 -39.5 26.3 34.3 16.7 41 43 A I H ><5S+ 0 0 37 -4,-1.8 3,-1.8 7,-0.2 -2,-0.2 0.967 108.7 50.2 -63.3 -45.8 25.5 34.5 20.4 42 44 A A H 3<5S+ 0 0 90 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.752 107.9 53.4 -64.3 -28.8 27.9 31.6 21.2 43 45 A K T 3<5S- 0 0 147 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.516 108.1-129.0 -78.9 -12.6 30.7 33.3 19.2 44 46 A G T < 5 + 0 0 45 -3,-1.8 -3,-0.2 -4,-0.4 -2,-0.1 0.735 50.3 160.2 68.9 24.5 30.1 36.4 21.3 45 47 A T >< - 0 0 45 -5,-1.6 4,-2.2 1,-0.1 5,-0.2 -0.333 53.4-111.0 -74.7 164.3 29.8 38.7 18.2 46 48 A Q H > S+ 0 0 148 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.865 120.0 50.7 -66.4 -39.2 28.2 42.1 18.3 47 49 A L H > S+ 0 0 50 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.935 110.0 53.5 -60.6 -39.8 25.2 41.0 16.2 48 50 A G H > S+ 0 0 0 -8,-0.3 4,-2.2 1,-0.2 -7,-0.2 0.901 108.2 47.1 -62.6 -42.5 24.9 38.0 18.6 49 51 A L H X S+ 0 0 91 -4,-2.2 4,-1.1 2,-0.2 -1,-0.2 0.878 114.5 46.3 -71.7 -35.6 24.7 40.1 21.7 50 52 A E H X S+ 0 0 95 -4,-2.0 4,-1.3 -5,-0.2 -2,-0.2 0.916 113.3 49.2 -69.1 -42.8 22.2 42.5 20.3 51 53 A A H X S+ 0 0 2 -4,-2.7 4,-3.0 1,-0.2 5,-0.2 0.884 103.3 62.1 -63.7 -37.5 20.0 39.7 18.9 52 54 A K H X S+ 0 0 72 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.891 102.5 49.7 -58.2 -41.2 20.1 37.9 22.3 53 55 A K H X S+ 0 0 125 -4,-1.1 4,-0.7 -3,-0.2 -1,-0.2 0.911 113.9 45.0 -63.1 -43.8 18.3 40.8 24.0 54 56 A I H ><>S+ 0 0 61 -4,-1.3 5,-2.3 2,-0.2 3,-0.8 0.939 113.8 49.1 -67.1 -44.8 15.6 40.9 21.4 55 57 A M H ><5S+ 0 0 22 -4,-3.0 3,-1.9 1,-0.3 -2,-0.2 0.928 108.7 52.4 -62.0 -45.0 15.1 37.1 21.3 56 58 A D H 3<5S+ 0 0 46 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.653 107.6 53.2 -67.6 -18.4 14.9 36.9 25.1 57 59 A Q T <<5S- 0 0 114 -3,-0.8 -1,-0.3 -4,-0.7 -2,-0.2 0.369 118.5-111.6 -90.2 -4.8 12.1 39.6 25.1 58 60 A G T < 5S+ 0 0 5 -3,-1.9 119,-0.2 -4,-0.2 -3,-0.2 0.664 74.1 131.0 79.9 18.5 10.1 37.6 22.6 59 61 A G < - 0 0 39 -5,-2.3 2,-0.4 -6,-0.2 -1,-0.2 -0.297 57.4-104.6 -92.2-177.5 10.6 40.2 19.8 60 62 A L - 0 0 59 -2,-0.1 2,-0.1 117,-0.0 3,-0.1 -0.885 26.6-122.6-111.6 138.6 11.7 39.8 16.1 61 63 A V - 0 0 16 -2,-0.4 5,-0.0 1,-0.1 -10,-0.0 -0.439 50.5 -75.4 -74.4 151.4 15.1 40.6 14.7 62 64 A S > - 0 0 55 1,-0.1 4,-2.2 -2,-0.1 3,-0.2 -0.151 30.2-131.4 -55.8 140.4 15.2 43.1 11.8 63 65 A D H > S+ 0 0 43 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.874 106.6 58.5 -56.0 -39.9 14.1 42.1 8.3 64 66 A D H > S+ 0 0 107 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.934 108.1 43.9 -59.8 -47.4 17.3 43.6 6.9 65 67 A I H > S+ 0 0 58 -3,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.937 116.5 47.2 -62.7 -44.4 19.6 41.4 9.0 66 68 A M H X S+ 0 0 10 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.906 111.3 49.0 -69.0 -42.8 17.6 38.3 8.3 67 69 A V H X S+ 0 0 7 -4,-3.1 4,-2.7 1,-0.2 -1,-0.2 0.939 111.2 51.0 -62.4 -41.3 17.3 38.7 4.6 68 70 A N H X S+ 0 0 90 -4,-2.1 4,-2.0 -5,-0.3 -2,-0.2 0.884 108.5 52.4 -62.4 -40.8 21.0 39.4 4.3 69 71 A M H X S+ 0 0 35 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.887 113.1 42.7 -60.9 -45.8 21.8 36.2 6.2 70 72 A I H X S+ 0 0 0 -4,-1.8 4,-2.9 2,-0.2 5,-0.3 0.941 109.9 57.0 -71.6 -41.2 19.7 34.0 4.0 71 73 A K H X S+ 0 0 88 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.894 109.0 46.5 -55.7 -43.7 20.9 35.6 0.8 72 74 A D H X S+ 0 0 87 -4,-2.0 4,-3.1 2,-0.2 5,-0.3 0.860 112.3 49.3 -70.2 -36.8 24.5 34.8 1.6 73 75 A E H X S+ 0 0 72 -4,-1.5 4,-1.6 2,-0.2 7,-0.3 0.891 111.8 48.5 -69.1 -39.3 23.7 31.2 2.6 74 76 A L H < S+ 0 0 12 -4,-2.9 -2,-0.2 2,-0.2 -1,-0.2 0.847 121.3 37.2 -65.3 -35.0 21.7 30.6 -0.6 75 77 A T H < S+ 0 0 92 -4,-1.7 -2,-0.2 -5,-0.3 -3,-0.2 0.914 128.3 28.3 -82.8 -48.1 24.6 32.1 -2.6 76 78 A N H < S+ 0 0 110 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.529 97.7 89.0-100.1 -9.1 27.7 30.9 -0.9 77 79 A N >< - 0 0 46 -4,-1.6 3,-1.6 -5,-0.3 4,-0.1 -0.828 58.8-159.5 -96.5 113.7 26.6 27.6 0.7 78 80 A P G > S+ 0 0 106 0, 0.0 3,-1.9 0, 0.0 4,-0.4 0.805 86.5 65.1 -61.1 -34.5 27.2 24.6 -1.7 79 81 A A G > S+ 0 0 39 1,-0.3 3,-1.0 2,-0.2 -50,-0.4 0.733 88.7 70.2 -63.6 -19.4 24.7 22.3 0.0 80 82 A C G < S+ 0 0 11 -3,-1.6 -1,-0.3 -7,-0.3 4,-0.0 0.474 83.1 72.1 -79.1 -2.6 21.9 24.7 -1.0 81 83 A K G < S+ 0 0 190 -3,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.788 93.7 53.5 -76.9 -29.7 22.4 23.6 -4.6 82 84 A N S < S- 0 0 84 -3,-1.0 -79,-0.4 -4,-0.4 2,-0.2 0.611 128.3 -83.7 -74.5 -17.0 20.8 20.2 -3.8 83 85 A G - 0 0 3 -4,-0.3 -54,-2.2 -81,-0.2 -1,-0.3 -0.625 47.2-120.6 127.8 169.3 17.7 21.9 -2.3 84 86 A F E -ac 4 29A 1 -81,-1.4 -79,-2.2 -56,-0.3 2,-0.5 -0.991 8.1-144.2-152.1 156.2 16.7 23.5 1.0 85 87 A I E -ac 5 30A 0 -56,-3.1 -54,-2.7 -2,-0.3 2,-0.5 -0.981 23.0-153.4-119.0 108.3 14.4 23.5 4.0 86 88 A L E -ac 6 31A 0 -81,-2.7 -79,-2.8 -2,-0.5 2,-0.5 -0.794 13.8-173.3 -86.6 126.6 13.8 27.0 5.3 87 89 A D E S-ac 7 32A 17 -56,-2.8 -54,-1.1 -2,-0.5 -53,-0.5 -0.934 70.2 -2.4-130.1 100.1 12.9 26.9 9.0 88 90 A G S S+ 0 0 6 -81,-1.1 -1,-0.1 -2,-0.5 -56,-0.1 0.449 103.9 125.6 96.5 -2.2 11.8 30.1 10.7 89 91 A F + 0 0 2 -58,-0.2 -82,-0.3 -82,-0.2 -1,-0.2 -0.990 54.8 38.1-136.4 133.5 12.3 32.2 7.6 90 92 A P + 0 0 5 0, 0.0 -1,-0.2 0, 0.0 -2,-0.2 0.547 67.2 159.1 -77.4 156.7 10.3 33.9 6.2 91 93 A R + 0 0 69 1,-0.2 2,-0.3 -2,-0.1 94,-0.1 0.405 62.6 35.0-122.8 -6.3 8.8 35.3 9.4 92 94 A T S > S- 0 0 8 1,-0.1 4,-1.9 90,-0.1 -1,-0.2 -0.959 85.8-106.9-142.1 163.0 7.2 38.5 8.1 93 95 A I H > S+ 0 0 53 88,-0.4 4,-2.7 -2,-0.3 5,-0.2 0.935 118.7 52.9 -59.9 -45.4 5.5 39.6 4.8 94 96 A P H > S+ 0 0 50 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.898 109.4 49.8 -57.3 -40.2 8.5 41.7 3.7 95 97 A Q H > S+ 0 0 6 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.871 110.9 50.4 -63.1 -37.9 10.8 38.7 4.3 96 98 A A H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.900 111.4 47.1 -66.8 -41.9 8.4 36.6 2.2 97 99 A E H X S+ 0 0 109 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.913 112.8 48.3 -67.3 -43.5 8.3 39.1 -0.7 98 100 A K H X S+ 0 0 79 -4,-2.4 4,-2.6 -5,-0.2 -2,-0.2 0.880 110.9 51.5 -64.9 -36.4 12.1 39.5 -0.7 99 101 A L H X S+ 0 0 2 -4,-1.9 4,-2.5 2,-0.2 5,-0.3 0.934 107.2 53.6 -63.9 -45.8 12.6 35.7 -0.7 100 102 A D H X S+ 0 0 76 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.918 111.2 46.1 -52.9 -45.2 10.2 35.4 -3.6 101 103 A Q H X S+ 0 0 89 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.956 110.8 52.1 -65.2 -49.6 12.3 37.9 -5.6 102 104 A M H X S+ 0 0 28 -4,-2.6 4,-1.1 1,-0.2 -1,-0.2 0.880 112.2 44.8 -51.7 -48.2 15.6 36.2 -4.7 103 105 A L H X>S+ 0 0 5 -4,-2.5 5,-1.8 1,-0.2 4,-1.2 0.852 108.8 57.0 -72.7 -33.4 14.4 32.8 -5.9 104 106 A K H <5S+ 0 0 132 -4,-1.9 3,-0.3 -5,-0.3 -1,-0.2 0.918 108.4 47.7 -58.7 -42.8 12.9 34.2 -9.1 105 107 A E H <5S+ 0 0 151 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.727 114.4 45.7 -71.8 -28.7 16.3 35.7 -10.0 106 108 A Q H <5S- 0 0 90 -4,-1.1 -1,-0.2 -5,-0.2 -2,-0.2 0.595 108.1-125.7 -89.1 -13.7 18.1 32.4 -9.3 107 109 A G T <5S+ 0 0 56 -4,-1.2 -3,-0.2 -3,-0.3 -4,-0.1 0.749 77.8 111.6 73.8 26.5 15.5 30.4 -11.1 108 110 A T < - 0 0 35 -5,-1.8 -4,-0.1 -6,-0.1 -1,-0.1 -0.675 48.6-172.9-130.9 76.9 14.8 28.1 -8.2 109 111 A P - 0 0 78 0, 0.0 2,-0.1 0, 0.0 -105,-0.1 -0.282 33.3 -90.5 -75.0 154.3 11.2 28.8 -6.9 110 112 A L - 0 0 26 1,-0.1 -105,-0.2 -10,-0.0 3,-0.1 -0.392 30.3-165.9 -61.9 141.1 9.7 27.3 -3.8 111 113 A E + 0 0 63 -107,-2.9 2,-0.3 1,-0.3 -106,-0.2 0.828 67.1 9.9 -95.5 -36.2 7.8 24.0 -4.3 112 114 A K E -b 5 0A 54 -108,-1.1 -106,-2.1 2,-0.0 2,-0.4 -0.988 46.6-160.3-149.8 142.8 6.0 23.7 -1.0 113 115 A A E -bd 6 195A 0 81,-2.5 83,-2.0 -2,-0.3 2,-0.6 -0.946 21.6-160.5-122.2 108.6 5.1 25.7 2.2 114 116 A I E -bd 7 196A 0 -108,-2.5 -106,-2.7 -2,-0.4 2,-0.6 -0.818 1.4-156.5 -93.9 117.4 4.0 23.4 5.0 115 117 A E E -bd 8 197A 11 81,-2.8 83,-2.4 -2,-0.6 2,-0.9 -0.849 6.2-149.7 -93.9 122.4 2.0 24.9 7.9 116 118 A L E - d 0 198A 1 -108,-2.9 2,-0.5 -2,-0.6 83,-0.2 -0.822 19.7-159.0 -90.4 101.7 2.2 23.1 11.2 117 119 A K E + d 0 199A 94 81,-2.8 83,-1.9 -2,-0.9 84,-0.6 -0.763 25.9 146.6 -91.3 127.0 -1.2 23.9 12.8 118 120 A V - 0 0 22 -2,-0.5 2,-0.2 82,-0.2 -105,-0.1 -0.982 47.3-103.9-160.7 139.4 -1.6 23.5 16.5 119 121 A D >> - 0 0 108 -2,-0.3 3,-1.1 1,-0.1 4,-0.9 -0.507 27.8-123.4 -70.5 143.3 -3.7 25.4 19.1 120 122 A D H >> S+ 0 0 53 1,-0.3 4,-1.1 2,-0.2 3,-0.5 0.790 105.9 64.2 -55.3 -40.1 -1.9 27.9 21.4 121 123 A E H 3> S+ 0 0 164 1,-0.3 4,-0.7 2,-0.2 3,-0.3 0.862 103.3 48.6 -56.9 -35.5 -3.0 26.1 24.7 122 124 A L H <> S+ 0 0 71 -3,-1.1 4,-1.3 1,-0.2 -1,-0.3 0.780 101.3 65.5 -70.5 -31.3 -1.0 23.0 23.8 123 125 A L H < S+ 0 0 2 -4,-2.3 3,-1.2 1,-0.2 -2,-0.2 0.935 111.9 55.1 -71.7 -41.3 7.8 25.1 25.5 128 130 A T H 3< S+ 0 0 83 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.847 113.3 41.3 -61.0 -34.9 7.8 24.8 29.3 129 131 A G T 3< S+ 0 0 6 -4,-1.6 13,-2.6 -5,-0.2 -1,-0.3 0.388 88.1 122.7 -99.0 7.1 9.1 21.2 29.2 130 132 A R E < -E 141 0B 37 -3,-1.2 2,-0.4 -4,-0.3 33,-0.3 -0.452 33.0-179.8 -76.5 138.9 11.7 21.6 26.4 131 133 A L E -E 140 0B 7 9,-1.9 9,-3.1 -2,-0.2 2,-0.3 -0.999 12.1-160.2-129.6 130.4 15.4 20.8 26.9 132 134 A I E -EF 139 161B 16 29,-3.0 29,-2.9 -2,-0.4 7,-0.2 -0.821 23.7-128.1-112.7 151.8 17.8 21.3 24.0 133 135 A H >> - 0 0 4 5,-2.1 4,-2.7 -2,-0.3 3,-2.2 -0.864 26.0-157.9 -91.5 100.1 21.3 19.9 23.3 134 136 A P T 34 S+ 0 0 81 0, 0.0 -1,-0.1 0, 0.0 26,-0.1 0.653 83.7 64.9 -66.1 -15.0 23.0 23.2 22.6 135 137 A A T 34 S+ 0 0 73 1,-0.1 23,-0.0 3,-0.1 -2,-0.0 0.292 126.7 3.9 -88.5 7.7 25.8 21.7 20.6 136 138 A S T <4 S- 0 0 55 -3,-2.2 -1,-0.1 2,-0.1 -4,-0.0 0.339 97.2-105.6-151.7 -48.9 23.4 20.5 17.9 137 139 A G < + 0 0 30 -4,-2.7 2,-0.2 1,-0.2 -121,-0.0 0.284 57.1 159.3 123.1 -13.5 19.8 21.7 18.4 138 140 A R - 0 0 94 -5,-0.4 -5,-2.1 -6,-0.1 2,-0.4 -0.279 26.7-154.5 -34.6 110.3 18.4 18.3 19.5 139 141 A S E +E 132 0B 30 -7,-0.2 2,-0.3 -2,-0.2 -7,-0.2 -0.777 16.2 177.1-102.2 134.2 15.2 19.1 21.4 140 142 A Y E -E 131 0B 25 -9,-3.1 -9,-1.9 -2,-0.4 2,-0.4 -0.786 19.5-137.2-117.4 172.8 13.7 16.8 24.0 141 143 A H E > -EG 130 145B 16 4,-2.3 4,-2.1 -2,-0.3 -11,-0.2 -0.967 10.8-137.7-137.7 126.3 10.7 17.2 26.3 142 144 A K T 4 S+ 0 0 93 -13,-2.6 -1,-0.1 -2,-0.4 -12,-0.1 0.846 102.3 13.9 -43.0 -56.5 10.6 16.3 30.0 143 145 A I T 4 S+ 0 0 124 2,-0.1 -1,-0.2 1,-0.1 -2,-0.1 0.930 134.3 38.5 -85.1 -58.7 7.1 14.7 29.8 144 146 A F T 4 S+ 0 0 122 1,-0.2 -2,-0.2 -4,-0.1 -1,-0.1 0.593 132.7 12.1 -75.4 -20.8 6.3 14.1 26.1 145 147 A N B < S-G 141 0B 72 -4,-2.1 -4,-2.3 2,-0.0 -1,-0.2 -0.382 85.7-164.1-159.5 63.7 9.7 13.1 24.7 146 148 A P - 0 0 67 0, 0.0 2,-0.3 0, 0.0 -4,-0.1 -0.221 25.6-117.9 -73.4 144.3 12.2 12.3 27.5 147 149 A P - 0 0 6 0, 0.0 3,-0.1 0, 0.0 4,-0.1 -0.635 22.9-146.7 -58.3 124.1 15.9 11.9 27.6 148 150 A K S S+ 0 0 189 -2,-0.3 2,-0.8 1,-0.2 5,-0.1 0.919 98.9 47.8 -63.2 -50.2 16.4 8.2 28.7 149 151 A E S > S- 0 0 86 3,-0.3 3,-1.9 -3,-0.1 -1,-0.2 -0.890 116.3-112.4 -88.1 109.1 19.5 9.3 30.6 150 152 A D T 3 S- 0 0 125 -2,-0.8 3,-0.1 1,-0.3 -2,-0.1 -0.165 87.8 -2.9 -57.5 134.5 18.0 12.4 32.4 151 153 A M T 3 S+ 0 0 109 1,-0.2 9,-2.5 -4,-0.1 2,-0.4 0.618 115.6 103.6 59.2 17.8 19.2 15.8 31.4 152 154 A K B < S-H 159 0C 106 -3,-1.9 2,-0.7 7,-0.3 -3,-0.3 -0.963 85.0-103.0-130.0 146.0 21.7 14.1 29.0 153 155 A D >> - 0 0 0 5,-3.4 4,-2.6 -2,-0.4 3,-0.6 -0.523 30.7-145.0 -65.6 110.3 21.8 13.6 25.3 154 156 A D T 34 S+ 0 0 48 -2,-0.7 -1,-0.2 1,-0.2 -4,-0.0 0.729 96.8 32.4 -48.4 -30.2 20.7 10.0 24.9 155 157 A V T 34 S+ 0 0 118 3,-0.1 -1,-0.2 1,-0.1 -2,-0.1 0.634 130.7 31.0-109.3 -10.7 23.0 9.5 21.9 156 158 A T T <4 S- 0 0 61 -3,-0.6 2,-1.7 2,-0.2 -2,-0.2 0.263 89.0-133.6-134.0 7.3 25.9 11.9 22.8 157 159 A G < + 0 0 40 -4,-2.6 -3,-0.1 1,-0.1 0, 0.0 0.020 60.7 127.3 73.9 -36.1 26.1 11.9 26.6 158 160 A E - 0 0 95 -2,-1.7 -5,-3.4 -6,-0.2 -2,-0.2 -0.180 65.9 -91.6 -63.7 156.1 26.3 15.7 27.0 159 161 A A B -H 152 0C 68 -7,-0.2 2,-0.3 -3,-0.1 -7,-0.3 -0.232 32.6-133.8 -70.7 144.1 24.0 17.7 29.2 160 162 A L - 0 0 8 -9,-2.5 2,-0.2 -27,-0.1 -27,-0.2 -0.709 22.6-161.4 -94.5 147.1 20.8 19.3 27.9 161 163 A V B -F 132 0B 62 -29,-2.9 -29,-3.0 -2,-0.3 2,-0.4 -0.753 20.3-109.6-122.8 168.1 19.9 23.0 28.7 162 164 A Q - 0 0 105 -2,-0.2 2,-0.2 -31,-0.2 -31,-0.1 -0.817 38.0-113.6 -95.1 139.2 16.9 25.2 28.7 163 165 A R > - 0 0 41 -2,-0.4 3,-1.6 -33,-0.3 -33,-0.0 -0.562 18.5-129.3 -70.1 141.7 16.7 27.9 26.1 164 166 A S T 3 S+ 0 0 64 1,-0.3 -1,-0.1 -2,-0.2 3,-0.0 0.701 107.2 50.1 -67.5 -20.3 16.8 31.5 27.4 165 167 A D T 3 S+ 0 0 12 1,-0.1 2,-1.3 5,-0.1 -1,-0.3 0.424 84.2 98.7 -98.5 5.9 13.7 32.6 25.5 166 168 A D < + 0 0 4 -3,-1.6 2,-0.3 4,-0.1 -1,-0.1 -0.554 55.1 107.7 -94.6 68.4 11.6 29.6 26.7 167 169 A N S > S- 0 0 73 -2,-1.3 4,-3.5 -111,-0.1 5,-0.2 -0.968 80.3-106.2-137.6 160.1 9.6 31.2 29.6 168 170 A A H > S+ 0 0 51 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.802 117.1 52.3 -54.4 -36.2 6.0 32.2 30.0 169 171 A D H > S+ 0 0 118 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.983 116.8 36.3 -64.3 -58.9 6.8 35.9 29.7 170 172 A A H > S+ 0 0 4 1,-0.2 4,-3.0 2,-0.2 -2,-0.2 0.902 115.1 58.6 -60.0 -38.5 8.8 35.7 26.5 171 173 A L H X S+ 0 0 4 -4,-3.5 4,-2.5 1,-0.2 5,-0.2 0.883 101.3 53.4 -64.2 -38.5 6.4 32.9 25.2 172 174 A K H X S+ 0 0 125 -4,-2.0 4,-2.0 -5,-0.2 -1,-0.2 0.913 113.0 44.7 -60.2 -42.7 3.3 35.2 25.5 173 175 A K H X S+ 0 0 122 -4,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.919 110.9 53.5 -70.7 -36.4 5.1 37.8 23.4 174 176 A R H X S+ 0 0 35 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.893 110.1 47.2 -64.6 -39.6 6.4 35.2 20.9 175 177 A L H X S+ 0 0 18 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.920 111.8 49.8 -67.9 -44.5 2.8 33.8 20.3 176 178 A A H X S+ 0 0 60 -4,-2.0 4,-2.5 -5,-0.2 -2,-0.2 0.912 111.3 49.7 -59.7 -42.1 1.4 37.3 19.9 177 179 A A H X>S+ 0 0 13 -4,-2.5 4,-2.9 -119,-0.2 5,-0.9 0.886 108.7 53.5 -65.7 -38.4 4.1 38.2 17.4 178 180 A Y H X>S+ 0 0 5 -4,-2.0 5,-2.8 -5,-0.2 4,-1.2 0.949 112.4 42.8 -59.9 -51.0 3.4 35.0 15.5 179 181 A H H <5S+ 0 0 67 -4,-2.3 -2,-0.2 3,-0.2 -1,-0.2 0.928 120.7 41.9 -63.8 -40.8 -0.3 35.7 15.1 180 182 A A H <5S+ 0 0 71 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.914 132.8 12.4 -72.6 -43.7 0.3 39.4 14.3 181 183 A Q H <5S+ 0 0 93 -4,-2.9 -88,-0.4 -5,-0.2 -3,-0.2 0.749 128.1 38.2-112.7 -32.6 3.2 39.2 11.9 182 184 A T T ><>> S+ 0 0 52 0, 0.0 4,-1.1 0, 0.0 3,-0.7 0.795 87.3 69.9 -54.2 -26.8 -0.3 36.4 7.3 185 187 A I H <> S+ 0 0 0 -3,-2.3 4,-1.9 1,-0.2 5,-0.2 0.798 85.6 67.9 -62.1 -28.9 2.4 34.6 5.3 186 188 A V H <> S+ 0 0 8 -3,-1.7 4,-1.5 -4,-0.4 -1,-0.2 0.909 99.7 48.2 -60.0 -39.7 0.1 31.6 5.2 187 189 A D H S+ 0 0 7 -4,-1.9 5,-1.6 2,-0.2 6,-1.2 0.715 109.6 59.0 -78.8 -24.7 1.4 30.9 -0.1 190 192 A K H ><5S+ 0 0 97 -4,-1.5 3,-0.8 -5,-0.2 -2,-0.2 0.943 107.4 47.8 -63.3 -43.9 -2.3 29.9 -0.4 191 193 A K H 3<5S+ 0 0 186 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.804 111.2 49.9 -68.3 -29.4 -2.7 32.5 -3.2 192 194 A T H 3<5S- 0 0 78 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.594 113.4-121.7 -83.4 -12.2 0.5 31.2 -4.9 193 195 A G T <<5S+ 0 0 59 -3,-0.8 -3,-0.2 -4,-0.6 -2,-0.1 0.573 84.8 100.4 87.9 11.9 -0.8 27.7 -4.7 194 196 A I < + 0 0 30 -5,-1.6 -81,-2.5 -82,-0.1 -4,-0.2 0.432 49.0 114.9-112.7 5.0 2.0 26.0 -2.6 195 197 A W E +d 113 0A 78 -6,-1.2 2,-0.3 -83,-0.2 -81,-0.2 -0.412 34.8 175.8 -74.3 140.5 0.5 25.9 0.8 196 198 A A E -d 114 0A 13 -83,-2.0 -81,-2.8 -2,-0.1 2,-0.3 -0.973 19.5-139.8-140.7 139.0 -0.4 22.6 2.6 197 199 A G E -d 115 0A 15 -2,-0.3 2,-0.4 -83,-0.2 -81,-0.2 -0.787 15.1-168.1-101.9 147.4 -1.7 22.3 6.2 198 200 A V E -d 116 0A 2 -83,-2.4 -81,-2.8 -2,-0.3 2,-1.3 -0.981 28.1-119.8-136.5 138.6 -0.7 19.7 8.7 199 201 A D E > +d 117 0A 72 -2,-0.4 3,-1.0 -83,-0.2 -81,-0.1 -0.693 32.4 177.1 -79.8 97.9 -2.1 18.7 12.1 200 202 A A T 3 + 0 0 2 -83,-1.9 -82,-0.2 -2,-1.3 -1,-0.2 0.418 65.4 79.5 -85.4 2.8 0.9 19.3 14.4 201 203 A S T 3 S+ 0 0 45 -84,-0.6 -1,-0.2 6,-0.0 -83,-0.1 0.612 78.2 89.6 -83.6 -10.1 -1.0 18.4 17.6 202 204 A Q S < S- 0 0 81 -3,-1.0 5,-0.0 1,-0.2 0, 0.0 -0.268 95.1 -80.9 -76.7 166.3 -0.5 14.7 16.8 203 205 A P > - 0 0 76 0, 0.0 4,-2.3 0, 0.0 3,-0.4 -0.259 49.9 -97.2 -66.0 165.2 2.6 12.8 18.0 204 206 A P H > S+ 0 0 70 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.821 119.7 46.1 -55.9 -49.8 5.9 13.2 16.1 205 207 A A H > S+ 0 0 80 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.852 113.8 50.9 -64.9 -34.9 5.8 10.0 13.9 206 208 A T H > S+ 0 0 74 -3,-0.4 4,-1.8 2,-0.2 -1,-0.2 0.916 110.1 48.8 -66.8 -43.9 2.2 10.7 13.0 207 209 A V H X S+ 0 0 7 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.901 109.3 54.1 -63.4 -37.6 3.0 14.3 12.0 208 210 A W H X S+ 0 0 49 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.928 108.3 47.6 -65.0 -42.8 6.0 13.1 9.9 209 211 A A H X S+ 0 0 56 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.857 110.9 52.8 -63.5 -36.7 3.7 10.7 7.9 210 212 A D H X S+ 0 0 36 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.927 109.7 48.5 -63.6 -44.1 1.2 13.5 7.4 211 213 A I H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.945 109.9 50.3 -63.3 -47.9 4.0 15.8 6.0 212 214 A L H X>S+ 0 0 18 -4,-2.6 5,-1.4 1,-0.2 4,-0.7 0.891 111.9 50.0 -54.7 -43.4 5.3 13.1 3.6 213 215 A N H ><5S+ 0 0 96 -4,-1.9 3,-1.4 1,-0.2 -2,-0.2 0.966 110.1 48.8 -60.7 -49.5 1.7 12.7 2.4 214 216 A K H 3<5S+ 0 0 78 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.725 105.6 59.5 -65.6 -23.3 1.3 16.4 1.9 215 217 A L H 3<5S- 0 0 12 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.644 107.7-121.6 -79.3 -20.0 4.6 16.7 -0.1 216 218 A G T <<5S+ 0 0 62 -3,-1.4 -3,-0.2 -4,-0.7 -2,-0.1 0.771 93.5 78.0 83.3 25.0 3.5 14.2 -2.7 217 219 A K < 0 0 85 -5,-1.4 -4,-0.1 -4,-0.0 -5,-0.1 0.577 360.0 360.0-120.2 -68.4 6.3 11.7 -2.2 218 220 A N 0 0 120 -6,-0.5 -9,-0.1 -7,-0.1 -8,-0.1 0.139 360.0 360.0 82.7 360.0 5.7 9.6 1.0