==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 25-JUN-04 1TUU . COMPND 2 MOLECULE: ACETATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: METHANOSARCINA THERMOPHILA; . AUTHOR A.GORRELL,S.H.LAWRENCE,J.G.FERRY . 797 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30847.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 601 75.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 104 13.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 70 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 238 29.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.9 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 2 0 5 2 3 5 2 0 2 0 3 2 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 4 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 PARALLEL BRIDGES PER LADDER . 2 4 0 2 2 2 6 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 0 0 2 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 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 1 A M 0 0 52 0, 0.0 19,-2.2 0, 0.0 20,-0.6 0.000 360.0 360.0 360.0 148.1 25.1 -32.1 24.6 2 2 A K E -A 19 0A 37 17,-0.2 85,-1.2 82,-0.1 84,-0.7 -0.979 360.0-164.3-124.4 134.1 24.0 -28.5 24.2 3 3 A V E -Ab 18 87A 0 15,-2.7 15,-2.8 -2,-0.4 2,-0.7 -0.965 12.2-152.5-125.8 126.8 26.1 -25.4 25.1 4 4 A L E -Ab 17 88A 0 83,-2.3 85,-1.9 -2,-0.4 2,-0.4 -0.845 18.0-156.2 -94.0 114.3 25.1 -21.8 25.6 5 5 A V E -Ab 16 89A 1 11,-3.3 11,-1.0 -2,-0.7 2,-0.4 -0.786 9.5-156.5 -93.7 133.9 28.0 -19.5 24.7 6 6 A I E -Ab 15 90A 1 83,-2.9 85,-1.7 -2,-0.4 2,-0.4 -0.929 18.4-179.9-118.4 137.6 28.0 -16.1 26.4 7 7 A N E -A 14 0A 14 7,-2.4 7,-3.0 -2,-0.4 2,-0.3 -0.930 17.7-169.2-133.1 103.9 29.6 -12.9 25.3 8 8 A A E +A 13 0A 12 -2,-0.4 2,-0.3 83,-0.3 5,-0.2 -0.718 9.6 177.3-101.8 148.1 28.9 -10.0 27.7 9 9 A G - 0 0 17 3,-2.8 3,-0.3 -2,-0.3 114,-0.1 -0.785 53.0 -80.2-132.2 177.0 29.6 -6.3 27.3 10 10 A S S S- 0 0 89 112,-0.3 50,-0.1 -2,-0.3 113,-0.0 0.842 126.0 -1.5 -49.0 -41.7 28.8 -3.3 29.5 11 11 A S S S+ 0 0 42 20,-0.1 23,-3.2 24,-0.0 2,-0.3 0.103 124.4 71.5-139.4 23.7 25.2 -3.2 28.2 12 12 A S - 0 0 45 -3,-0.3 -3,-2.8 21,-0.2 2,-0.3 -0.927 52.3-162.4-136.9 162.1 25.0 -6.0 25.7 13 13 A L E -AC 8 31A 0 18,-2.3 18,-1.0 -2,-0.3 2,-0.6 -0.754 2.9-164.0-153.4 101.0 24.9 -9.7 25.8 14 14 A K E +AC 7 30A 91 -7,-3.0 -7,-2.4 -2,-0.3 2,-0.2 -0.748 20.5 175.8 -85.7 121.9 25.6 -12.0 22.8 15 15 A Y E -AC 6 29A 3 14,-0.9 14,-1.5 -2,-0.6 2,-0.2 -0.754 12.6-177.8-121.9 169.9 24.5 -15.6 23.3 16 16 A Q E -AC 5 28A 18 -11,-1.0 -11,-3.3 -2,-0.2 2,-0.6 -0.786 16.8-148.1-171.4 121.9 24.4 -18.7 21.2 17 17 A L E -AC 4 27A 0 10,-1.6 10,-1.3 -13,-0.3 9,-1.0 -0.852 21.9-170.9 -97.5 120.0 23.1 -22.3 21.9 18 18 A I E -AC 3 25A 3 -15,-2.8 -15,-2.7 -2,-0.6 2,-1.0 -0.937 22.0-138.4-117.5 133.8 25.0 -24.9 20.0 19 19 A D E >>> -AC 2 24A 27 5,-3.1 5,-1.4 -2,-0.4 3,-0.8 -0.770 14.3-163.0 -88.2 100.9 24.2 -28.6 19.7 20 20 A M T 345S+ 0 0 7 -19,-2.2 -1,-0.2 -2,-1.0 -18,-0.1 0.624 78.3 77.1 -61.1 -14.3 27.5 -30.3 20.2 21 21 A T T 345S+ 0 0 118 -20,-0.6 -1,-0.2 1,-0.2 -19,-0.1 0.972 124.4 2.4 -59.2 -54.5 26.2 -33.6 18.6 22 22 A N T <45S- 0 0 104 -3,-0.8 -1,-0.2 2,-0.1 -2,-0.2 0.032 102.2-116.4-119.3 21.4 26.4 -32.1 15.1 23 23 A E T <5 + 0 0 80 -4,-0.6 2,-0.4 1,-0.2 -3,-0.2 0.809 59.8 159.6 44.7 39.7 27.9 -28.8 16.1 24 24 A S E < -C 19 0A 44 -5,-1.4 -5,-3.1 1,-0.0 2,-1.4 -0.751 45.2-128.8 -94.5 135.2 24.8 -27.0 14.8 25 25 A A E -C 18 0A 39 -2,-0.4 -7,-0.2 -7,-0.2 3,-0.1 -0.670 25.4-175.8 -83.0 94.9 24.0 -23.5 16.0 26 26 A L E + 0 0 20 -2,-1.4 20,-1.6 -9,-1.0 2,-0.3 0.893 66.6 0.1 -57.6 -43.5 20.4 -23.9 17.0 27 27 A A E -CD 17 45A 1 -10,-1.3 -10,-1.6 18,-0.2 2,-0.4 -0.999 55.2-163.9-153.3 149.0 19.9 -20.2 17.9 28 28 A V E +CD 16 44A 60 16,-2.4 16,-2.8 -2,-0.3 2,-0.2 -0.994 24.2 159.7-135.9 123.8 21.8 -17.0 17.9 29 29 A G E -CD 15 43A 9 -14,-1.5 -14,-0.9 -2,-0.4 2,-0.3 -0.732 22.7-150.8-135.1-175.3 20.7 -13.9 19.7 30 30 A L E -CD 14 42A 44 12,-2.5 12,-2.6 -2,-0.2 2,-0.5 -0.964 6.2-151.6-160.6 142.3 21.7 -10.6 21.2 31 31 A C E -CD 13 41A 0 -18,-1.0 -18,-2.3 -2,-0.3 2,-0.3 -0.979 24.8-174.7-117.7 128.0 20.6 -8.4 24.1 32 32 A E E + D 0 40A 89 8,-3.3 8,-1.7 -2,-0.5 -20,-0.2 -0.806 53.9 23.8-123.2 166.7 21.2 -4.6 23.7 33 33 A R > - 0 0 86 -2,-0.3 3,-0.9 1,-0.2 2,-0.9 0.902 68.1-179.7 50.1 49.3 20.9 -1.5 25.7 34 34 A I T 3 S+ 0 0 9 -23,-3.2 -1,-0.2 1,-0.2 26,-0.1 -0.723 74.5 14.1 -81.4 109.6 21.1 -3.3 29.0 35 35 A G T 3 S+ 0 0 58 22,-1.4 -1,-0.2 -2,-0.9 2,-0.1 0.265 115.9 84.9 109.3 -10.8 20.7 -0.6 31.6 36 36 A I S < S- 0 0 69 -3,-0.9 -1,-0.5 21,-0.2 3,-0.4 -0.283 89.7 -76.5-105.5-166.3 19.5 2.1 29.2 37 37 A D S S+ 0 0 113 1,-0.2 -1,-0.1 -2,-0.1 0, 0.0 -0.594 109.2 29.3 -92.4 157.9 16.1 2.9 27.9 38 38 A N S S- 0 0 127 -2,-0.2 -1,-0.2 1,-0.1 -6,-0.1 0.890 81.0-165.8 60.8 42.3 14.4 0.8 25.2 39 39 A S - 0 0 2 -3,-0.4 16,-0.8 15,-0.1 2,-0.3 -0.236 12.0-178.0 -56.9 150.4 16.1 -2.4 26.2 40 40 A I E -DE 32 54A 25 -8,-1.7 -8,-3.3 14,-0.2 2,-0.4 -0.998 25.3-159.1-157.3 151.5 15.8 -5.1 23.6 41 41 A I E -DE 31 53A 4 12,-1.1 12,-1.8 -2,-0.3 2,-0.3 -0.993 11.2-170.2-135.3 125.5 16.7 -8.7 22.7 42 42 A T E -DE 30 52A 39 -12,-2.6 -12,-2.5 -2,-0.4 2,-0.3 -0.881 4.7-174.0-115.3 147.0 16.8 -10.2 19.2 43 43 A Q E -DE 29 51A 6 8,-2.1 8,-2.7 -2,-0.3 2,-0.5 -0.997 11.5-158.3-141.7 145.4 17.1 -13.9 18.3 44 44 A K E -DE 28 50A 108 -16,-2.8 -16,-2.4 -2,-0.3 6,-0.2 -0.989 12.4-149.2-128.3 123.6 17.5 -15.8 15.1 45 45 A K E > -D 27 0A 32 4,-3.1 3,-2.2 -2,-0.5 -18,-0.2 -0.451 31.7-107.7 -84.2 160.8 16.6 -19.5 14.8 46 46 A F T 3 S+ 0 0 127 -20,-1.6 -19,-0.1 1,-0.3 -1,-0.1 0.799 121.1 57.1 -60.5 -28.1 18.4 -21.9 12.4 47 47 A D T 3 S- 0 0 70 -21,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.349 123.2-105.5 -84.3 5.5 15.3 -21.9 10.2 48 48 A G S < S+ 0 0 33 -3,-2.2 -2,-0.1 1,-0.3 -1,-0.1 0.001 72.0 143.9 96.4 -30.8 15.5 -18.1 9.9 49 49 A K - 0 0 86 -5,-0.1 -4,-3.1 26,-0.1 2,-0.4 -0.153 36.1-155.0 -47.1 129.6 12.6 -17.3 12.2 50 50 A K E -E 44 0A 150 -6,-0.2 2,-0.3 -3,-0.1 -6,-0.2 -0.899 10.2-163.9-115.3 144.7 13.5 -14.1 14.1 51 51 A L E -E 43 0A 41 -8,-2.7 -8,-2.1 -2,-0.4 2,-0.3 -0.884 6.0-177.9-123.3 153.3 12.2 -12.9 17.4 52 52 A E E -E 42 0A 114 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.959 3.7-170.3-152.1 133.6 12.4 -9.5 19.1 53 53 A K E -E 41 0A 85 -12,-1.8 -12,-1.1 -2,-0.3 2,-1.0 -0.948 13.2-153.4-133.2 113.4 11.2 -8.4 22.5 54 54 A L E +E 40 0A 120 -2,-0.4 2,-0.3 -14,-0.2 -14,-0.2 -0.746 43.8 137.5 -84.7 105.1 11.0 -4.8 23.7 55 55 A T - 0 0 42 -2,-1.0 -2,-0.1 -16,-0.8 11,-0.0 -0.958 60.9 -99.1-152.4 131.5 11.3 -5.2 27.4 56 56 A D - 0 0 100 -2,-0.3 -22,-0.1 1,-0.1 -19,-0.1 -0.256 32.6-166.4 -52.5 122.5 13.3 -3.2 29.9 57 57 A L + 0 0 1 -24,-0.4 -22,-1.4 -21,-0.3 -21,-0.2 -0.801 13.7 170.9-115.4 85.8 16.6 -5.0 30.8 58 58 A P + 0 0 64 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.942 66.5 14.7 -59.4 -52.4 18.0 -3.3 33.9 59 59 A T S > S- 0 0 70 1,-0.0 4,-1.5 -24,-0.0 -24,-0.1 -0.679 81.4-104.9-119.9 174.6 20.8 -5.8 34.6 60 60 A H H > S+ 0 0 9 -2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.724 119.0 63.9 -69.3 -19.4 22.6 -8.7 32.8 61 61 A K H > S+ 0 0 84 2,-0.2 4,-1.0 1,-0.2 -1,-0.2 0.930 100.7 46.3 -69.0 -48.4 20.5 -10.9 35.0 62 62 A D H >> S+ 0 0 52 1,-0.2 4,-1.9 2,-0.2 3,-0.5 0.900 112.2 52.4 -61.9 -40.5 17.2 -9.9 33.6 63 63 A A H 3X S+ 0 0 0 -4,-1.5 4,-2.2 1,-0.2 -1,-0.2 0.872 104.9 55.0 -64.1 -38.3 18.5 -10.2 30.1 64 64 A L H 3X S+ 0 0 0 -4,-1.6 4,-1.5 1,-0.2 -1,-0.2 0.749 107.2 51.1 -69.1 -21.0 19.7 -13.7 30.8 65 65 A E H < S+ 0 0 5 -4,-2.5 3,-1.2 1,-0.2 -2,-0.2 0.893 111.0 52.5 -72.2 -39.1 13.6 -16.7 23.9 71 71 A L H 3< S+ 0 0 0 -4,-2.5 7,-2.5 1,-0.3 8,-2.1 0.802 113.8 44.0 -65.1 -31.2 15.4 -20.0 23.7 72 72 A T T 3< S+ 0 0 39 -4,-1.5 -1,-0.3 5,-0.2 -2,-0.2 0.168 79.2 139.7-101.0 17.0 12.3 -21.8 25.0 73 73 A D <> - 0 0 49 -3,-1.2 4,-1.7 1,-0.1 6,-0.2 -0.433 60.1-125.9 -61.7 130.6 9.8 -19.9 22.8 74 74 A D T 4 S+ 0 0 165 1,-0.2 -1,-0.1 2,-0.2 -4,-0.0 0.800 99.9 10.5 -50.8 -36.5 7.3 -22.5 21.7 75 75 A E T 4 S+ 0 0 112 3,-0.0 -1,-0.2 0, 0.0 -26,-0.1 0.739 137.2 37.6-115.5 -36.7 7.7 -21.6 18.0 76 76 A F T 4 S+ 0 0 57 -31,-0.0 -2,-0.2 -32,-0.0 -25,-0.1 0.475 103.3 85.6 -97.1 -0.0 10.8 -19.4 17.7 77 77 A G < - 0 0 2 -4,-1.7 -5,-0.2 -5,-0.1 -6,-0.2 -0.226 67.0-145.8 -88.5-177.8 12.8 -21.2 20.3 78 78 A V S S+ 0 0 28 -7,-2.5 2,-0.3 1,-0.1 -6,-0.2 0.383 75.7 43.5-129.4 -2.6 14.9 -24.3 19.9 79 79 A I - 0 0 15 -8,-2.1 -1,-0.1 -6,-0.2 3,-0.1 -0.908 63.3-137.5-140.1 168.0 14.3 -26.0 23.3 80 80 A K S S+ 0 0 164 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.888 82.1 9.3 -92.7 -52.2 11.6 -26.8 25.8 81 81 A D S > S- 0 0 87 1,-0.1 3,-2.4 -10,-0.1 -1,-0.3 -0.913 72.5-108.3-133.7 161.4 13.1 -26.0 29.2 82 82 A M G > S+ 0 0 62 -2,-0.3 3,-2.4 1,-0.3 -1,-0.1 0.819 111.9 72.2 -53.1 -33.5 16.1 -24.4 30.7 83 83 A G G 3 S+ 0 0 56 1,-0.3 -1,-0.3 3,-0.0 55,-0.0 0.724 80.0 72.6 -57.1 -23.5 17.3 -27.8 31.7 84 84 A E G < S+ 0 0 65 -3,-2.4 2,-1.2 1,-0.1 -1,-0.3 0.585 76.3 90.4 -69.7 -6.3 18.1 -28.6 28.0 85 85 A I < - 0 0 3 -3,-2.4 -1,-0.1 -4,-0.2 -82,-0.1 -0.771 58.5-178.6 -93.4 95.1 21.1 -26.2 28.4 86 86 A N - 0 0 69 -2,-1.2 2,-0.3 -84,-0.7 -83,-0.2 0.721 60.5 -5.7 -65.8 -30.9 23.7 -28.7 29.5 87 87 A A E -b 3 0A 0 -85,-1.2 -83,-2.3 54,-0.2 2,-0.4 -0.962 59.0-134.6-159.0 169.2 26.6 -26.2 30.0 88 88 A V E -bf 4 143A 0 54,-1.6 56,-2.2 -2,-0.3 2,-0.4 -0.980 12.9-154.5-137.5 121.1 27.5 -22.5 29.5 89 89 A G E -bf 5 144A 0 -85,-1.9 -83,-2.9 -2,-0.4 2,-0.4 -0.757 14.2-156.9 -96.1 143.4 30.7 -21.2 27.9 90 90 A H E -bf 6 145A 3 54,-1.8 56,-2.3 -2,-0.4 2,-0.5 -0.956 12.4-135.6-125.4 139.7 32.0 -17.8 28.9 91 91 A R E + f 0 146A 35 -85,-1.7 2,-0.4 -2,-0.4 -83,-0.3 -0.763 26.2 176.8 -89.9 128.2 34.3 -15.4 27.1 92 92 A V E - f 0 147A 0 54,-2.2 56,-2.1 -2,-0.5 57,-0.3 -0.983 17.9-159.6-134.4 123.8 36.8 -13.7 29.4 93 93 A V S S+ 0 0 1 -2,-0.4 56,-0.6 54,-0.2 2,-0.5 0.980 76.6 27.4 -65.1 -60.6 39.4 -11.4 28.1 94 94 A H + 0 0 0 1,-0.1 -1,-0.2 54,-0.1 22,-0.2 -0.914 47.1 166.7-114.8 125.3 42.1 -11.4 30.8 95 95 A G > - 0 0 0 -2,-0.5 4,-0.7 1,-0.3 3,-0.2 0.548 47.3-133.7-104.4 -12.0 42.7 -14.3 33.1 96 96 A G T 4 - 0 0 0 1,-0.2 -1,-0.3 2,-0.2 17,-0.0 -0.466 43.4 -47.9 92.5-167.7 46.0 -12.9 34.3 97 97 A E T 4 S+ 0 0 81 1,-0.2 -1,-0.2 -2,-0.1 3,-0.1 0.888 136.5 48.0 -69.2 -41.8 49.3 -14.7 34.8 98 98 A K T 4 S+ 0 0 122 -3,-0.2 2,-0.7 1,-0.2 -2,-0.2 0.807 109.6 49.5 -71.1 -39.4 47.8 -17.6 36.6 99 99 A F < + 0 0 52 -4,-0.7 -4,-0.2 1,-0.1 -1,-0.2 -0.884 54.8 134.5-113.9 105.4 44.8 -18.4 34.4 100 100 A T + 0 0 19 -2,-0.7 2,-0.3 -3,-0.1 53,-0.2 0.051 59.0 65.6-133.9 23.7 45.6 -18.8 30.7 101 101 A T S S- 0 0 95 -6,-0.0 -1,-0.1 50,-0.0 44,-0.1 -0.977 95.0 -86.1-149.0 134.5 43.7 -22.0 29.7 102 102 A S - 0 0 14 -2,-0.3 2,-0.3 45,-0.2 44,-0.2 0.057 56.5-178.6 -35.3 141.4 40.0 -22.8 29.6 103 103 A A E -G 145 0A 21 42,-2.3 42,-2.4 -4,-0.1 3,-0.1 -0.982 35.0-101.4-156.7 143.3 38.8 -23.9 33.0 104 104 A L E -G 144 0A 69 -2,-0.3 40,-0.3 40,-0.2 5,-0.2 -0.333 56.5-101.5 -57.8 135.3 35.7 -25.1 34.9 105 105 A Y + 0 0 51 38,-3.0 2,-0.3 4,-0.1 38,-0.2 -0.367 57.0 148.7 -66.2 136.6 34.4 -22.1 36.9 106 106 A D >> - 0 0 76 -2,-0.1 4,-2.1 -3,-0.1 3,-0.8 -0.969 63.0 -87.1-158.5 165.4 35.2 -22.0 40.7 107 107 A E H 3> S+ 0 0 168 -2,-0.3 4,-1.3 1,-0.3 -1,-0.0 0.835 125.3 55.9 -46.4 -37.0 35.7 -19.5 43.4 108 108 A G H 3> S+ 0 0 35 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.899 106.6 46.8 -65.5 -40.9 39.4 -19.4 42.5 109 109 A V H <> S+ 0 0 0 -3,-0.8 4,-1.8 1,-0.2 -1,-0.2 0.864 109.0 55.9 -68.8 -35.5 38.8 -18.5 38.9 110 110 A E H X S+ 0 0 59 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.812 105.1 54.4 -65.8 -29.8 36.4 -15.8 40.0 111 111 A K H X S+ 0 0 123 -4,-1.3 4,-2.4 -5,-0.3 -2,-0.2 0.934 106.4 48.9 -70.3 -46.7 39.1 -14.4 42.1 112 112 A A H X S+ 0 0 2 -4,-1.7 4,-1.2 1,-0.2 -2,-0.2 0.849 109.6 53.6 -61.8 -36.9 41.6 -14.1 39.2 113 113 A I H < S+ 0 0 0 -4,-1.8 3,-0.5 2,-0.2 -1,-0.2 0.950 111.4 42.6 -64.4 -51.9 39.0 -12.4 36.9 114 114 A K H >< S+ 0 0 97 -4,-1.7 3,-2.4 1,-0.2 4,-0.3 0.938 110.6 57.3 -60.3 -46.5 38.1 -9.6 39.4 115 115 A D H 3< S+ 0 0 69 -4,-2.4 3,-0.5 1,-0.3 -1,-0.2 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105.1-130.6 48.5 -2.0 19.2 236 236 A L S S- 0 0 0 -2,-0.5 -23,-0.2 -23,-0.4 2,-0.2 -0.253 80.3-102.0 -71.3 158.2 46.0 -0.8 16.5 237 237 A A + 0 0 1 67,-0.2 5,-0.2 68,-0.2 2,-0.2 -0.538 52.2 178.7 -76.5 150.3 43.7 2.1 16.8 238 238 A M - 0 0 0 3,-2.6 36,-3.1 325,-0.2 37,-0.4 -0.604 43.7 -59.4-136.2-161.0 40.2 0.9 17.5 239 239 A G S S- 0 0 0 -28,-1.9 36,-2.0 -29,-0.3 37,-0.2 0.915 128.8 -12.8 -53.9 -50.4 36.6 2.0 18.2 240 240 A T S S+ 0 0 22 -29,-0.4 32,-1.9 34,-0.2 2,-0.4 0.303 117.0 101.6-134.6 3.7 37.5 4.0 21.3 241 241 A R - 0 0 7 31,-0.2 -3,-2.6 30,-0.1 28,-0.2 -0.774 55.5-154.6 -99.2 135.8 41.0 2.7 21.9 242 242 A C - 0 0 0 26,-1.7 321,-0.5 -2,-0.4 -1,-0.1 0.754 28.3-163.6 -78.6 -27.6 44.2 4.7 21.0 243 243 A G + 0 0 0 -10,-0.6 2,-1.1 25,-0.3 -7,-0.2 -0.288 55.0 1.0 75.4-161.7 46.6 1.8 20.6 244 244 A S S S+ 0 0 20 -9,-2.5 2,-0.2 402,-0.1 402,-0.1 -0.450 78.8 157.2 -66.8 95.7 50.4 2.2 20.6 245 245 A I - 0 0 3 -2,-1.1 400,-0.2 400,-0.2 -10,-0.1 -0.636 58.8 -72.1-109.5 172.4 51.0 5.9 21.0 246 246 A D > - 0 0 0 -2,-0.2 3,-1.5 1,-0.2 4,-0.3 -0.532 44.1-146.1 -64.5 124.4 54.2 7.6 22.3 247 247 A P T > S+ 0 0 0 0, 0.0 3,-2.3 0, 0.0 5,-0.2 0.841 93.4 72.6 -64.9 -31.9 54.0 6.7 26.1 248 248 A A T 3> S+ 0 0 1 1,-0.3 4,-1.9 2,-0.2 5,-0.1 0.737 84.4 72.1 -54.1 -20.3 55.6 10.0 27.0 249 249 A I H <> S+ 0 0 2 -3,-1.5 4,-3.4 2,-0.2 -1,-0.3 0.801 88.0 62.3 -66.3 -29.9 52.2 11.4 26.1 250 250 A V H <> S+ 0 0 2 -3,-2.3 4,-2.0 -4,-0.3 5,-0.2 0.993 108.9 36.6 -59.3 -64.4 50.7 9.9 29.2 251 251 A P H > S+ 0 0 1 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.897 119.3 53.5 -57.1 -37.9 52.8 11.9 31.7 252 252 A F H X S+ 0 0 8 -4,-1.9 4,-2.9 1,-0.2 5,-0.2 0.967 110.6 43.2 -58.3 -57.4 52.6 14.9 29.4 253 253 A L H X S+ 0 0 2 -4,-3.4 4,-1.8 1,-0.2 6,-0.5 0.757 111.9 57.2 -61.4 -26.8 48.8 14.9 29.1 254 254 A M H X>S+ 0 0 10 -4,-2.0 4,-0.9 -5,-0.2 5,-0.7 0.910 111.8 39.8 -71.7 -42.3 48.7 14.3 32.9 255 255 A E H <5S+ 0 0 93 -4,-2.2 -2,-0.2 -3,-0.2 -3,-0.2 0.917 118.0 47.2 -72.4 -46.2 50.7 17.4 33.7 256 256 A K H <5S+ 0 0 82 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.893 128.5 24.9 -64.7 -41.3 49.1 19.6 31.0 257 257 A E H <5S- 0 0 76 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.457 100.0-128.4-102.0 -3.8 45.5 18.6 31.9 258 258 A G T <5 + 0 0 59 -4,-0.9 2,-0.2 1,-0.2 -3,-0.2 0.902 48.6 169.5 57.8 40.0 46.2 17.6 35.5 259 259 A L < - 0 0 42 -5,-0.7 -1,-0.2 -6,-0.5 2,-0.1 -0.556 31.0-124.0 -85.5 149.8 44.5 14.3 34.9 260 260 A T > - 0 0 71 -2,-0.2 4,-2.7 1,-0.1 5,-0.3 -0.407 28.5-105.6 -85.6 166.8 44.7 11.4 37.3 261 261 A T H > S+ 0 0 23 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.907 123.6 52.9 -59.1 -40.2 45.9 7.9 36.4 262 262 A R H > S+ 0 0 171 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.942 111.2 45.5 -60.2 -47.7 42.3 6.8 36.4 263 263 A E H > S+ 0 0 100 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.919 109.1 52.7 -64.4 -44.1 41.2 9.5 34.1 264 264 A I H X S+ 0 0 2 -4,-2.7 4,-1.7 1,-0.2 -1,-0.2 0.810 109.7 53.0 -63.1 -25.5 44.1 9.1 31.6 265 265 A D H X S+ 0 0 33 -4,-1.4 4,-2.1 -5,-0.3 -1,-0.2 0.918 108.9 46.1 -74.6 -43.5 43.1 5.5 31.4 266 266 A T H X>S+ 0 0 50 -4,-1.9 4,-2.5 1,-0.2 5,-0.6 0.803 111.8 54.4 -68.2 -27.6 39.5 6.2 30.6 267 267 A L H X5S+ 0 0 24 -4,-2.1 4,-1.0 3,-0.2 5,-0.3 0.917 111.9 42.0 -71.9 -41.2 40.7 8.7 28.1 268 268 A M H <5S+ 0 0 3 -4,-1.7 -26,-1.7 -5,-0.2 -25,-0.3 0.799 125.3 35.9 -73.9 -31.6 42.9 6.2 26.3 269 269 A N H <5S+ 0 0 5 -4,-2.1 -2,-0.2 -28,-0.2 -3,-0.2 0.798 130.7 22.3 -95.2 -31.6 40.3 3.4 26.5 270 270 A K H <5S+ 0 0 96 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.1 0.617 126.6 36.9-113.9 -13.3 37.0 5.1 26.1 271 271 A K S <> + 0 0 0 -32,-1.9 4,-1.9 -5,-0.3 3,-0.6 0.098 66.8 67.3-101.3-145.4 40.3 7.7 21.8 273 273 A G H 3> S- 0 0 1 290,-2.7 4,-1.6 1,-0.2 -34,-0.2 -0.235 119.0 -31.3 63.9-154.9 40.4 5.5 18.7 274 274 A V H 3> S+ 0 0 3 -36,-3.1 4,-2.7 1,-0.2 5,-0.4 0.827 141.0 61.9 -66.9 -28.9 38.2 6.4 15.8 275 275 A L H <> S+ 0 0 51 -36,-2.0 4,-2.3 -3,-0.6 5,-0.2 0.951 105.2 46.5 -60.2 -46.1 35.7 7.9 18.2 276 276 A G H < S+ 0 0 9 -4,-1.9 290,-2.1 287,-0.2 291,-0.2 0.852 117.7 40.7 -64.0 -38.1 38.3 10.4 19.4 277 277 A V H < S+ 0 0 1 -4,-1.6 -2,-0.2 288,-0.2 -1,-0.2 0.948 120.6 40.9 -77.0 -50.4 39.4 11.4 15.9 278 278 A S H < S- 0 0 6 -4,-2.7 20,-0.2 3,-0.2 -2,-0.2 0.847 84.3-151.7 -66.9 -35.0 36.0 11.5 14.2 279 279 A G S < S+ 0 0 63 -4,-2.3 -3,-0.1 -5,-0.4 -4,-0.1 0.623 78.9 85.0 69.3 10.8 34.2 13.1 17.1 280 280 A L S S- 0 0 89 -6,-0.4 2,-0.3 1,-0.4 -5,-0.1 0.826 95.6 -50.8-108.5 -57.4 31.2 11.2 15.7 281 281 A S - 0 0 18 -7,-0.3 -1,-0.4 -6,-0.1 -3,-0.2 -0.980 32.7-112.9-172.7 174.5 31.1 7.7 17.0 282 282 A N S S+ 0 0 56 -2,-0.3 2,-0.6 -3,-0.1 -8,-0.1 0.418 81.1 105.6 -99.7 -4.8 32.9 4.4 17.5 283 283 A D > - 0 0 41 1,-0.2 4,-2.4 -9,-0.1 5,-0.2 -0.695 58.1-157.2 -81.7 118.4 30.8 2.5 14.9 284 284 A F H > S+ 0 0 13 -2,-0.6 4,-2.5 1,-0.2 -1,-0.2 0.780 92.9 58.6 -67.3 -24.4 32.9 1.9 11.8 285 285 A R H > S+ 0 0 177 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.966 107.8 45.7 -67.3 -50.2 29.7 1.5 9.8 286 286 A D H > S+ 0 0 68 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.931 114.3 49.0 -56.3 -47.3 28.6 4.9 10.8 287 287 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.885 107.6 54.5 -60.3 -40.9 32.1 6.3 10.0 288 288 A D H X S+ 0 0 48 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.958 114.0 40.6 -58.4 -51.5 32.1 4.6 6.6 289 289 A E H X S+ 0 0 107 -4,-2.4 4,-1.1 1,-0.2 -2,-0.2 0.931 115.7 50.3 -63.0 -46.8 28.9 6.2 5.6 290 290 A A H <>S+ 0 0 16 -4,-3.0 5,-2.8 1,-0.2 4,-0.2 0.839 110.9 50.0 -61.5 -34.0 29.8 9.6 7.2 291 291 A A H ><5S+ 0 0 11 -4,-2.6 3,-0.8 1,-0.2 -1,-0.2 0.847 109.1 51.3 -73.6 -34.6 33.2 9.6 5.4 292 292 A S H 3<5S+ 0 0 92 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.680 107.7 54.1 -77.9 -14.4 31.6 8.8 2.1 293 293 A K T 3<5S- 0 0 153 -4,-1.1 -1,-0.2 -5,-0.1 -2,-0.2 0.456 131.1 -86.0 -96.3 -2.0 29.2 11.7 2.6 294 294 A G T < 5S+ 0 0 67 -3,-0.8 2,-1.1 -4,-0.2 -3,-0.2 0.525 75.3 144.5 115.5 4.5 31.9 14.2 3.2 295 295 A N >< - 0 0 54 -5,-2.8 4,-2.1 1,-0.2 3,-0.2 -0.672 29.8-166.1 -79.8 101.2 32.8 14.1 6.9 296 296 A R H > S+ 0 0 126 -2,-1.1 4,-3.3 1,-0.2 5,-0.2 0.848 85.4 55.9 -55.2 -38.6 36.6 14.7 6.9 297 297 A K H > S+ 0 0 73 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.927 108.7 44.8 -60.4 -49.1 36.9 13.6 10.5 298 298 A A H > S+ 0 0 0 -3,-0.2 4,-2.3 -20,-0.2 -1,-0.2 0.870 114.7 51.1 -64.0 -35.9 35.3 10.2 9.9 299 299 A E H X S+ 0 0 42 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.942 110.6 47.3 -64.8 -50.4 37.5 10.0 6.8 300 300 A L H X S+ 0 0 10 -4,-3.3 4,-2.2 1,-0.2 -2,-0.2 0.910 110.0 54.9 -58.6 -43.0 40.6 10.8 8.7 301 301 A A H X S+ 0 0 1 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.937 111.6 41.1 -58.5 -50.5 39.6 8.3 11.4 302 302 A L H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 5,-0.3 0.819 110.7 60.1 -69.2 -26.8 39.2 5.3 9.0 303 303 A E H X S+ 0 0 44 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.910 107.5 44.4 -65.1 -41.5 42.4 6.5 7.2 304 304 A I H X S+ 0 0 4 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.878 112.9 53.0 -69.8 -37.3 44.4 6.1 10.4 305 305 A F H X S+ 0 0 1 -4,-1.8 4,-1.8 -5,-0.2 -2,-0.2 0.933 112.0 41.3 -66.0 -48.1 42.7 2.7 11.1 306 306 A A H X S+ 0 0 3 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.904 113.8 53.6 -69.9 -38.3 43.5 1.1 7.8 307 307 A Y H X S+ 0 0 20 -4,-1.7 4,-2.4 -5,-0.3 -1,-0.2 0.912 108.2 50.2 -62.2 -41.6 47.0 2.5 7.6 308 308 A K H X S+ 0 0 32 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.909 110.4 49.6 -65.0 -40.9 47.8 1.1 11.1 309 309 A V H X S+ 0 0 0 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.887 109.5 53.6 -64.1 -36.3 46.5 -2.3 10.0 310 310 A K H X S+ 0 0 28 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.926 106.3 50.6 -63.7 -48.0 48.7 -2.1 6.9 311 311 A K H X S+ 0 0 18 -4,-2.4 4,-2.6 1,-0.2 3,-0.4 0.922 108.9 51.7 -58.8 -44.1 51.8 -1.4 8.8 312 312 A F H X S+ 0 0 24 -4,-1.9 4,-2.7 1,-0.3 -1,-0.2 0.872 104.3 58.4 -60.5 -35.9 51.2 -4.4 11.1 313 313 A I H < S+ 0 0 0 -4,-1.7 4,-0.5 1,-0.2 -1,-0.3 0.891 111.5 40.5 -61.0 -36.4 50.8 -6.6 8.1 314 314 A G H X S+ 0 0 1 -4,-1.5 4,-1.3 -3,-0.4 3,-0.4 0.834 111.2 58.5 -78.5 -32.9 54.3 -5.6 7.0 315 315 A E H X S+ 0 0 13 -4,-2.6 4,-1.2 399,-0.3 3,-0.2 0.906 108.9 43.4 -64.3 -40.0 55.5 -5.9 10.5 316 316 A Y H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.597 101.1 68.9 -84.5 -6.7 54.5 -9.5 10.7 317 317 A S H 4>S+ 0 0 13 -4,-0.5 5,-2.6 -3,-0.4 -1,-0.2 0.879 103.8 44.8 -73.6 -37.0 55.8 -10.3 7.3 318 318 A A H ><5S+ 0 0 0 -4,-1.3 3,-1.2 -3,-0.2 -2,-0.2 0.908 110.6 54.5 -70.7 -41.9 59.3 -9.8 8.7 319 319 A V H 3<5S+ 0 0 23 -4,-1.2 -2,-0.2 1,-0.3 -1,-0.2 0.911 116.5 36.5 -56.8 -45.7 58.5 -11.8 11.8 320 320 A L T 3<5S- 0 0 1 -4,-1.9 -1,-0.3 427,-0.0 -2,-0.2 0.284 105.9-126.4 -90.1 6.2 57.4 -14.8 9.7 321 321 A N T < 5S- 0 0 39 -3,-1.2 -3,-0.2 425,-0.1 -4,-0.1 0.881 89.2 -3.3 47.0 43.2 60.0 -14.2 7.1 322 322 A G S +i 208 0B 0 -122,-2.4 -120,-1.9 -2,-0.5 4,-0.8 -0.814 26.0 57.6-143.1-176.6 37.7 -11.6 10.2 330 330 A A H > S- 0 0 5 50,-0.3 4,-2.6 -2,-0.2 5,-0.5 -0.117 101.2 -41.8 77.7-178.1 35.4 -10.0 12.8 331 331 A G H >>S+ 0 0 41 2,-0.2 4,-1.6 1,-0.2 5,-0.5 0.918 141.4 26.3 -44.6 -62.9 32.8 -7.2 12.3 332 332 A I H >5S+ 0 0 15 -123,-2.2 4,-1.5 1,-0.2 8,-0.2 0.934 122.3 53.3 -70.5 -48.4 34.9 -4.9 10.1 333 333 A G H <5S+ 0 0 1 -124,-1.3 -3,-0.2 -4,-0.8 -2,-0.2 0.770 115.3 39.0 -60.4 -29.3 37.1 -7.6 8.6 334 334 A E H <5S+ 0 0 30 -4,-2.6 30,-0.3 -125,-0.3 -1,-0.2 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266 B T H X>S+ 0 0 66 -4,-1.4 4,-2.5 -3,-0.4 5,-1.0 0.890 107.9 54.6 -67.7 -38.4 62.5 9.1 34.0 667 267 B L H X5S+ 0 0 15 -4,-2.1 4,-0.5 3,-0.2 -2,-0.2 0.886 113.1 41.1 -63.4 -38.6 61.9 5.4 34.4 668 268 B M H <5S+ 0 0 2 -4,-1.7 -26,-1.6 -5,-0.2 -25,-0.3 0.812 123.0 37.9 -79.8 -30.8 61.0 5.0 30.7 669 269 B N H <5S+ 0 0 25 -4,-2.0 -29,-0.2 -28,-0.2 -2,-0.2 0.724 134.4 13.6 -93.2 -25.5 63.7 7.3 29.2 670 270 B K H <5S+ 0 0 122 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.1 0.641 126.6 44.0-127.4 -19.8 66.6 6.5 31.5 671 271 B K S <> + 0 0 0 -32,-1.8 4,-1.8 -6,-0.3 3,-0.7 0.083 67.2 69.3-105.3-145.7 64.6 1.3 30.7 673 273 B G H 3> S- 0 0 1 -510,-1.9 4,-1.7 1,-0.2 -34,-0.2 -0.245 114.6 -28.1 67.4-154.1 65.9 0.1 27.3 674 274 B V H 3> S+ 0 0 2 -36,-2.4 4,-2.1 1,-0.2 5,-0.4 0.785 141.3 59.6 -67.0 -24.3 68.6 -2.5 27.0 675 275 B L H <> S+ 0 0 51 -36,-1.9 4,-2.4 -3,-0.7 5,-0.3 0.954 105.0 46.1 -67.2 -51.1 69.9 -1.2 30.4 676 276 B G H < S+ 0 0 10 -4,-1.8 -510,-2.7 -37,-0.2 -509,-0.2 0.859 116.6 44.8 -60.4 -38.4 66.6 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7.8-174.3-111.0 93.6 78.6 12.7 9.0 784 384 B E H > S+ 0 0 32 -2,-0.7 4,-2.1 1,-0.2 5,-0.2 0.863 81.1 46.8 -54.6 -46.6 76.6 15.0 11.3 785 385 B E H > S+ 0 0 66 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.863 115.3 44.8 -66.7 -39.9 78.7 18.2 10.7 786 386 B L H > S+ 0 0 13 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.838 110.6 56.4 -74.0 -31.4 78.8 17.7 6.9 787 387 B A H X S+ 0 0 5 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.928 111.0 42.5 -63.4 -44.3 75.0 16.9 7.0 788 388 B I H X S+ 0 0 7 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.748 113.1 55.6 -73.1 -23.1 74.4 20.3 8.8 789 389 B A H X S+ 0 0 0 -4,-1.2 4,-2.2 2,-0.2 -2,-0.2 0.941 107.8 46.1 -73.2 -48.7 76.9 21.9 6.3 790 390 B R H X S+ 0 0 45 -4,-3.2 4,-2.0 1,-0.2 3,-0.3 0.971 115.4 48.2 -55.5 -54.5 74.9 20.7 3.3 791 391 B E H X S+ 0 0 26 -4,-2.3 4,-1.7 1,-0.2 5,-0.2 0.906 110.2 50.5 -51.2 -50.6 71.7 21.8 4.9 792 392 B T H X S+ 0 0 0 -4,-2.3 4,-1.2 1,-0.2 -1,-0.2 0.854 108.7 54.5 -58.8 -36.5 73.1 25.2 5.8 793 393 B K H >X S+ 0 0 48 -4,-2.2 4,-1.9 -3,-0.3 3,-0.6 0.962 105.2 49.9 -62.6 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