==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 01-AUG-08 3E0W . COMPND 2 MOLECULE: PYRUVATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MEXICANA; . AUTHOR L.B.TULLOCH,L.A.GILLMORE,M.D.WALKINSHAW . 485 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22455.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 350 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 58 12.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 41 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 136 28.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.3 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 2 1 1 1 0 1 1 1 2 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 5 4 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 . 2 1 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 1 1 0 0 1 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 7 A L 0 0 213 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 109.3 43.6 79.5 3.7 2 8 A T - 0 0 95 1,-0.2 2,-0.9 2,-0.0 348,-0.0 0.945 360.0-160.0 73.8 98.5 46.3 76.8 3.5 3 9 A L - 0 0 171 347,-0.0 -1,-0.2 0, 0.0 0, 0.0 -0.732 32.5-167.8-101.6 80.3 45.7 73.5 1.6 4 10 A S - 0 0 59 -2,-0.9 2,-0.3 1,-0.1 345,-0.0 0.088 13.7-159.9 -67.6 173.7 48.4 71.5 3.4 5 11 A I - 0 0 87 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.855 20.4-121.4-142.1 174.8 49.9 68.1 2.6 6 12 A F S S+ 0 0 198 -2,-0.3 -2,-0.0 343,-0.1 344,-0.0 -0.804 71.1 85.6-127.0 90.8 51.9 65.4 4.6 7 13 A D S S+ 0 0 113 -2,-0.4 -1,-0.1 342,-0.0 342,-0.0 0.439 70.3 33.6-144.6 -70.6 55.3 64.7 3.0 8 14 A P + 0 0 103 0, 0.0 341,-0.1 0, 0.0 -2,-0.0 0.926 38.3 152.0 -77.8 -95.7 58.7 66.4 3.5 9 15 A V - 0 0 20 340,-0.2 340,-0.1 339,-0.1 341,-0.0 0.993 39.4-149.1 53.0 84.9 59.9 68.0 6.7 10 16 A A - 0 0 56 1,-0.1 4,-0.0 4,-0.0 -1,-0.0 -0.250 30.5 -86.9 -74.9 170.4 63.7 67.7 6.3 11 17 A N S S+ 0 0 147 2,-0.1 3,-0.5 -2,-0.0 -1,-0.1 0.746 111.3 58.6 -55.4 -37.7 66.0 67.2 9.3 12 18 A Y S S+ 0 0 47 1,-0.2 3,-0.1 418,-0.1 417,-0.0 0.062 85.2 59.3 -70.8-165.5 66.6 70.9 10.2 13 19 A R S S+ 0 0 35 1,-0.2 2,-0.2 397,-0.1 -1,-0.2 0.468 77.8 128.1 56.8 1.7 63.5 73.1 11.0 14 20 A A - 0 0 17 -3,-0.5 416,-0.6 1,-0.1 -1,-0.2 -0.563 66.6-103.8 -78.8 151.4 62.7 70.7 13.9 15 21 A A - 0 0 10 329,-0.6 2,-0.4 -2,-0.2 305,-0.2 -0.159 38.4-104.9 -68.8 170.9 62.2 72.3 17.3 16 22 A R E -a 320 0A 35 303,-3.1 305,-2.3 411,-0.1 2,-0.5 -0.853 23.7-137.2-110.3 140.1 64.9 72.2 20.0 17 23 A I E -ab 321 39A 6 21,-0.6 23,-2.5 -2,-0.4 24,-1.4 -0.798 11.3-166.3-102.3 126.4 65.0 70.0 23.1 18 24 A I E -ab 322 41A 1 303,-2.4 305,-3.4 -2,-0.5 2,-0.5 -0.948 12.2-157.9-108.5 125.1 66.0 71.2 26.6 19 25 A C E -ab 323 42A 0 22,-3.1 24,-3.3 -2,-0.5 2,-0.6 -0.885 11.7-138.5-110.2 131.9 66.7 68.4 29.2 20 26 A T E - b 0 43A 6 303,-1.8 2,-0.3 -2,-0.5 24,-0.2 -0.769 24.8-136.8 -84.6 119.6 66.6 68.8 32.9 21 27 A I + 0 0 13 22,-1.8 24,-0.4 -2,-0.6 307,-0.2 -0.561 39.6 141.2 -77.2 136.6 69.5 66.9 34.5 22 28 A G >> - 0 0 4 305,-0.5 3,-2.6 -2,-0.3 4,-1.0 -0.859 67.6 -53.3-153.0-169.4 68.9 64.8 37.6 23 29 A P T 34 S+ 0 0 111 0, 0.0 4,-0.3 0, 0.0 306,-0.2 0.744 130.3 55.1 -43.7 -33.0 69.9 61.5 39.2 24 30 A S T 34 S+ 0 0 44 304,-2.4 305,-0.1 1,-0.2 304,-0.1 0.730 123.4 21.8 -74.8 -22.5 68.9 59.6 36.1 25 31 A T T <4 S+ 0 0 0 -3,-2.6 -1,-0.2 303,-0.5 9,-0.1 0.225 86.6 100.4-136.4 11.8 71.1 61.6 33.8 26 32 A Q < + 0 0 34 -4,-1.0 -2,-0.1 302,-0.2 34,-0.1 0.817 62.8 98.5 -75.2 -26.9 73.9 63.3 35.7 27 33 A S S > S- 0 0 61 -4,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.209 82.6-123.0 -60.3 147.7 76.5 60.6 34.6 28 34 A V H > S+ 0 0 28 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.907 113.8 50.3 -55.2 -44.1 78.8 61.4 31.7 29 35 A E H > S+ 0 0 157 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.898 110.2 47.4 -65.1 -44.5 77.5 58.2 30.0 30 36 A A H > S+ 0 0 23 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.892 110.7 53.5 -63.1 -39.0 73.8 59.1 30.4 31 37 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.831 105.1 53.7 -64.2 -33.6 74.6 62.6 29.2 32 38 A K H X S+ 0 0 61 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.884 108.4 51.0 -65.2 -37.6 76.2 61.0 26.1 33 39 A G H X S+ 0 0 14 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.893 110.6 48.1 -63.6 -43.5 72.9 59.2 25.7 34 40 A L H X>S+ 0 0 0 -4,-2.3 5,-2.5 2,-0.2 4,-1.6 0.917 111.3 49.4 -62.0 -47.4 70.9 62.4 26.0 35 41 A I H <5S+ 0 0 21 -4,-2.4 3,-0.4 1,-0.2 -2,-0.2 0.934 112.7 47.6 -59.4 -46.7 73.1 64.3 23.5 36 42 A Q H <5S+ 0 0 156 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.806 109.6 53.8 -65.4 -31.2 72.8 61.4 21.0 37 43 A S H <5S- 0 0 15 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.766 134.5 -79.5 -75.4 -27.2 69.0 61.3 21.5 38 44 A G T <5 + 0 0 29 -4,-1.6 -21,-0.6 -3,-0.4 -3,-0.2 0.475 69.9 157.3 142.3 9.2 68.6 65.0 20.7 39 45 A M E < +b 17 0A 5 -5,-2.5 -21,-0.2 1,-0.2 -1,-0.2 -0.391 7.8 168.5 -62.5 129.6 69.6 67.2 23.7 40 46 A S E + 0 0 19 -23,-2.5 33,-1.8 1,-0.3 2,-0.4 0.631 69.0 31.6-105.9 -29.2 70.6 70.7 22.7 41 47 A V E -bc 18 73A 1 -24,-1.4 -22,-3.1 31,-0.2 2,-0.6 -0.988 62.7-149.7-139.8 125.7 70.5 72.2 26.2 42 48 A A E -bc 19 74A 0 31,-2.8 33,-2.5 -2,-0.4 2,-0.5 -0.840 23.3-155.6 -87.4 123.1 71.2 70.8 29.6 43 49 A R E -bc 20 75A 14 -24,-3.3 -22,-1.8 -2,-0.6 2,-0.4 -0.909 4.2-155.1-105.7 125.6 69.1 72.6 32.2 44 50 A M E - c 0 76A 3 31,-3.2 33,-2.7 -2,-0.5 2,-0.9 -0.833 9.4-146.0 -95.5 133.6 70.1 72.9 35.9 45 51 A N E > - c 0 77A 41 -2,-0.4 3,-1.9 -24,-0.4 33,-0.1 -0.789 13.0-173.1-105.3 93.7 67.3 73.4 38.4 46 52 A F T 3 S+ 0 0 2 31,-2.1 33,-0.3 -2,-0.9 32,-0.1 0.357 72.2 81.8 -75.4 5.8 68.7 75.6 41.2 47 53 A S T 3 S+ 0 0 31 30,-0.3 2,-0.3 31,-0.2 -1,-0.3 0.644 102.3 39.3 -77.4 -14.6 65.6 75.3 43.4 48 54 A H S < S+ 0 0 121 -3,-1.9 -3,-0.0 1,-0.1 31,-0.0 -0.914 97.1 29.3-128.5 156.9 67.2 71.9 44.4 49 55 A G S S- 0 0 48 -2,-0.3 -1,-0.1 4,-0.1 5,-0.0 0.581 75.7 -83.3 77.0 141.4 70.7 70.7 45.1 50 56 A S > - 0 0 74 1,-0.1 4,-1.7 3,-0.0 3,-0.2 -0.106 42.2-103.0 -67.2 168.6 73.9 72.2 46.5 51 57 A H H > S+ 0 0 71 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.833 122.5 59.9 -61.6 -34.6 76.5 74.1 44.4 52 58 A E H > S+ 0 0 163 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.894 103.4 51.0 -59.8 -43.4 78.7 71.0 44.5 53 59 A Y H > S+ 0 0 67 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.932 112.8 44.0 -58.2 -49.7 75.9 69.0 42.8 54 60 A H H X S+ 0 0 8 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.771 108.1 59.4 -71.6 -25.0 75.5 71.6 40.0 55 61 A Q H X S+ 0 0 48 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.894 104.6 51.6 -65.7 -40.2 79.3 71.9 39.7 56 62 A T H X S+ 0 0 58 -4,-1.7 4,-3.2 2,-0.2 -2,-0.2 0.931 108.4 49.6 -60.3 -51.6 79.3 68.1 38.9 57 63 A T H X S+ 0 0 1 -4,-1.8 4,-3.6 2,-0.2 5,-0.3 0.943 108.9 52.3 -53.2 -53.5 76.7 68.5 36.1 58 64 A I H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.909 113.6 44.9 -49.1 -48.2 78.6 71.4 34.5 59 65 A N H X S+ 0 0 84 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.952 115.5 46.2 -61.9 -52.2 81.7 69.2 34.5 60 66 A N H X S+ 0 0 33 -4,-3.2 4,-3.3 2,-0.2 5,-0.3 0.926 111.0 51.3 -57.7 -51.0 79.9 66.1 33.2 61 67 A V H X S+ 0 0 2 -4,-3.6 4,-3.1 1,-0.2 5,-0.2 0.937 112.0 48.0 -50.5 -50.1 78.0 67.9 30.5 62 68 A R H X S+ 0 0 100 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.2 0.871 113.5 47.0 -62.7 -38.4 81.3 69.5 29.2 63 69 A Q H X S+ 0 0 100 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.926 113.5 47.2 -70.5 -46.7 83.1 66.1 29.3 64 70 A A H X S+ 0 0 0 -4,-3.3 4,-1.8 2,-0.2 -2,-0.2 0.936 114.3 48.3 -56.5 -49.0 80.2 64.3 27.5 65 71 A A H X>S+ 0 0 8 -4,-3.1 5,-2.5 -5,-0.3 4,-0.7 0.914 111.8 48.5 -58.5 -46.6 80.0 67.1 24.9 66 72 A A H ><5S+ 0 0 74 -4,-2.2 3,-0.7 1,-0.2 -1,-0.2 0.900 109.3 52.9 -63.2 -42.9 83.8 67.1 24.3 67 73 A E H 3<5S+ 0 0 103 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.842 114.0 42.4 -60.0 -37.9 83.9 63.3 23.9 68 74 A L H 3<5S- 0 0 60 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.481 113.0-122.0 -89.6 -3.8 81.1 63.5 21.2 69 75 A G T <<5S+ 0 0 66 -3,-0.7 2,-0.3 -4,-0.7 -3,-0.2 0.868 70.6 116.6 69.3 40.6 82.8 66.5 19.6 70 76 A V < - 0 0 59 -5,-2.5 2,-0.6 -6,-0.1 -1,-0.2 -0.868 64.6-117.7-135.6 164.1 79.7 68.8 20.0 71 77 A N - 0 0 53 -2,-0.3 2,-0.4 -3,-0.1 362,-0.1 -0.920 29.4-178.4-113.0 112.7 78.6 72.0 21.8 72 78 A I - 0 0 13 -2,-0.6 -31,-0.2 -11,-0.1 2,-0.2 -0.917 24.2-125.0-112.6 129.7 75.8 71.7 24.3 73 79 A A E -c 41 0A 0 -33,-1.8 -31,-2.8 -2,-0.4 2,-0.5 -0.472 14.3-147.2 -76.9 139.6 74.4 74.7 26.2 74 80 A I E -c 42 0A 2 -33,-0.2 126,-2.3 -2,-0.2 127,-1.2 -0.927 16.3-163.9-106.3 130.6 74.3 74.8 30.0 75 81 A A E -cd 43 201A 0 -33,-2.5 -31,-3.2 -2,-0.5 2,-0.8 -0.960 14.2-147.6-124.1 124.5 71.4 76.7 31.5 76 82 A L E -cd 44 202A 0 125,-2.5 127,-2.9 -2,-0.5 2,-0.8 -0.802 12.8-162.8 -89.0 112.0 70.9 77.9 35.1 77 83 A D E -cd 45 203A 2 -33,-2.7 -31,-2.1 -2,-0.8 -30,-0.3 -0.851 19.6-139.3 -98.0 106.4 67.2 77.8 36.0 78 84 A T - 0 0 8 125,-1.0 -31,-0.2 -2,-0.8 109,-0.1 -0.114 10.3-131.6 -64.3 156.7 66.9 80.1 39.1 79 85 A K - 0 0 44 -33,-0.3 3,-0.2 126,-0.1 -32,-0.1 0.937 47.2-156.6 -71.6 -49.1 64.7 79.3 42.1 80 86 A G - 0 0 3 1,-0.1 126,-0.1 125,-0.1 103,-0.1 0.024 26.2 -82.6 89.2 164.8 63.1 82.8 42.1 81 87 A P S S+ 0 0 13 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.424 75.2 132.1 -88.1 -0.6 61.4 85.0 44.7 82 88 A E - 0 0 12 -3,-0.2 2,-0.1 1,-0.1 90,-0.1 -0.246 66.4-106.2 -54.6 135.3 57.9 83.5 44.5 83 89 A I - 0 0 7 88,-0.5 88,-3.7 87,-0.1 2,-0.3 -0.431 45.1-168.4 -64.0 132.9 56.5 82.7 47.9 84 90 A R B -I 170 0B 45 86,-0.3 37,-2.3 -2,-0.1 86,-0.2 -0.862 19.4-116.0-126.1 159.8 56.5 78.9 48.7 85 91 A T B -J 120 0C 4 84,-2.2 35,-0.3 -2,-0.3 86,-0.1 -0.293 33.9-111.2 -77.3 170.7 55.0 76.5 51.2 86 92 A G - 0 0 2 33,-2.4 82,-1.9 1,-0.1 83,-0.4 -0.018 43.8 -85.1 -78.7-163.2 57.1 74.4 53.6 87 93 A Q - 0 0 60 23,-2.5 26,-1.2 80,-0.3 2,-0.3 -0.704 39.9-126.3-104.7 164.1 57.4 70.7 53.2 88 94 A F B -k 113 0D 10 -2,-0.2 26,-0.2 24,-0.1 25,-0.2 -0.824 14.0-121.8-116.9 151.7 55.0 68.1 54.7 89 95 A V S S+ 0 0 114 24,-3.2 25,-0.1 -2,-0.3 -1,-0.1 0.911 99.2 42.9 -55.6 -51.2 55.4 65.0 56.9 90 96 A G S S- 0 0 54 2,-0.6 -2,-0.1 23,-0.2 3,-0.1 0.460 118.8 -77.9 -67.3-147.0 53.9 62.5 54.5 91 97 A G S S- 0 0 53 -4,-0.1 76,-0.6 1,-0.0 2,-0.2 0.565 110.2 -28.8 -81.9 -11.6 54.7 62.6 50.8 92 98 A D E S-L 166 0E 76 74,-0.2 -2,-0.6 -5,-0.1 2,-0.4 -0.834 72.8 -85.3-172.7-167.8 52.3 65.5 50.7 93 99 A A E -L 165 0E 4 72,-2.6 72,-2.7 -2,-0.2 2,-0.7 -0.997 28.9-141.2-133.7 136.6 49.2 67.0 52.3 94 100 A V E -L 164 0E 65 -2,-0.4 2,-0.4 70,-0.2 70,-0.2 -0.851 17.1-156.6-102.9 107.8 45.6 66.1 51.5 95 101 A M E -L 163 0E 3 68,-1.9 68,-1.3 -2,-0.7 2,-0.4 -0.687 4.1-157.3 -90.0 135.9 43.2 69.1 51.4 96 102 A E > - 0 0 109 -2,-0.4 3,-1.3 66,-0.2 63,-0.3 -0.926 21.8-122.6-119.7 136.9 39.5 68.6 51.9 97 103 A R T 3 S+ 0 0 177 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.719 107.1 36.3 -49.7 -39.4 36.7 70.9 50.8 98 104 A G T 3 S+ 0 0 71 60,-0.1 -1,-0.3 2,-0.1 62,-0.1 0.745 94.4 117.4 -84.8 -20.3 35.0 71.6 54.1 99 105 A A < - 0 0 36 -3,-1.3 60,-3.1 59,-0.1 2,-0.4 0.089 53.1-143.4 -64.1 153.9 38.1 71.6 56.3 100 106 A T E +M 158 0F 73 58,-0.2 2,-0.3 56,-0.0 58,-0.3 -0.932 27.9 170.0-110.5 139.9 39.7 74.4 58.4 101 107 A C E -M 157 0F 1 56,-2.6 56,-3.0 -2,-0.4 2,-0.4 -0.933 26.0-118.7-147.5 168.0 43.5 74.7 58.6 102 108 A Y E -Mn 156 117F 69 14,-2.9 16,-2.1 -2,-0.3 2,-0.4 -0.888 12.9-159.4-122.5 142.9 46.4 76.9 59.9 103 109 A V E -Mn 155 118F 1 52,-1.8 52,-2.1 -2,-0.4 2,-0.3 -0.972 15.1-162.0-125.0 128.6 49.2 78.6 58.1 104 110 A T E -Mn 154 119F 1 14,-2.7 16,-2.5 -2,-0.4 50,-0.2 -0.860 31.1-165.0-122.0 147.6 52.4 79.8 59.8 105 111 A T + 0 0 7 48,-2.1 49,-0.1 -2,-0.3 14,-0.1 0.142 64.2 114.7-103.5 12.6 55.3 82.2 59.3 106 112 A D > - 0 0 44 47,-0.3 3,-2.1 1,-0.1 4,-0.2 -0.807 64.9-144.9 -90.6 114.8 57.2 80.4 62.1 107 113 A P G > S+ 0 0 72 0, 0.0 3,-1.6 0, 0.0 4,-0.4 0.668 90.7 79.8 -51.0 -24.0 60.3 78.6 60.8 108 114 A A G 3 S+ 0 0 45 1,-0.3 3,-0.3 2,-0.1 11,-0.0 0.756 94.1 45.8 -56.9 -28.8 59.7 75.8 63.3 109 115 A F G X> S+ 0 0 45 -3,-2.1 3,-1.0 1,-0.2 4,-0.6 0.361 83.2 97.0 -99.8 3.9 57.0 74.3 61.1 110 116 A A T <4 S+ 0 0 24 -3,-1.6 -23,-2.5 1,-0.3 3,-0.2 0.841 96.1 31.3 -62.9 -36.5 59.0 74.4 57.8 111 117 A D T 34 S+ 0 0 107 -4,-0.4 -1,-0.3 -3,-0.3 -2,-0.1 0.239 119.8 55.8-103.8 10.7 60.2 70.8 58.1 112 118 A K T <4 S+ 0 0 104 -3,-1.0 -23,-0.3 -25,-0.1 -2,-0.2 0.329 73.1 156.2-124.8 2.2 57.1 69.6 59.9 113 119 A G B < +k 88 0D 1 -26,-1.2 -24,-3.2 -4,-0.6 2,-0.3 0.168 12.2 172.9 -46.1 145.9 54.2 70.5 57.7 114 120 A T - 0 0 62 3,-1.7 -21,-0.1 -26,-0.2 -1,-0.1 -0.947 49.0 -96.3-146.9 169.2 50.8 68.8 57.7 115 121 A K S S+ 0 0 94 -2,-0.3 3,-0.2 1,-0.2 -19,-0.1 0.723 124.5 43.8 -58.4 -21.0 47.2 69.0 56.3 116 122 A D S S+ 0 0 81 1,-0.3 -14,-2.9 -15,-0.1 2,-0.3 0.820 128.8 10.3 -97.1 -37.8 46.2 70.8 59.5 117 123 A K E S+n 102 0F 54 -16,-0.2 -3,-1.7 -5,-0.1 -1,-0.3 -0.950 73.1 158.3-145.0 124.6 49.1 73.2 60.1 118 124 A F E -n 103 0F 0 -16,-2.1 -14,-2.7 -2,-0.3 2,-0.3 -0.873 31.7 -99.5-141.4 178.7 51.9 74.1 57.6 119 125 A Y E -n 104 0F 28 -10,-0.4 -33,-2.4 -2,-0.3 2,-0.4 -0.698 15.6-167.9-109.9 146.2 54.5 76.8 56.8 120 126 A I B -J 85 0C 1 -16,-2.5 -35,-0.2 -2,-0.3 5,-0.1 -1.000 21.7-139.7-129.5 132.0 54.8 79.6 54.3 121 127 A D S S+ 0 0 66 -37,-2.3 2,-1.1 -2,-0.4 -36,-0.1 0.307 72.1 105.8 -81.0 9.6 58.2 81.3 53.8 122 128 A Y > - 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f 0 253A 24 -28,-2.5 -25,-1.3 -2,-0.5 2,-0.7 -0.775 8.8-155.7 -86.0 122.4 59.7 83.0 32.9 233 239 A I + 0 0 1 20,-2.0 22,-0.5 -2,-0.6 -25,-0.1 -0.903 33.8 147.6 -97.5 115.2 56.2 84.3 32.6 234 240 A E + 0 0 15 -2,-0.7 2,-0.2 -27,-0.4 -1,-0.1 0.593 51.4 36.2-128.3 -19.7 54.3 82.8 35.5 235 241 A N S > S- 0 0 17 -28,-0.3 4,-1.6 25,-0.1 3,-0.4 -0.774 87.1 -92.2-132.7 178.1 51.6 85.2 36.8 236 242 A H H > S+ 0 0 56 -2,-0.2 4,-2.7 1,-0.2 5,-0.1 0.852 118.5 58.3 -59.6 -39.3 49.1 87.8 35.5 237 243 A Q H > S+ 0 0 72 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.844 105.2 50.5 -64.9 -35.9 51.5 90.8 35.9 238 244 A G H 4 S+ 0 0 0 -3,-0.4 -1,-0.2 2,-0.2 -2,-0.2 0.932 111.7 47.5 -63.5 -47.2 54.0 89.1 33.6 239 245 A V H >< S+ 0 0 39 -4,-1.6 3,-1.1 1,-0.2 4,-0.2 0.889 111.5 52.6 -59.8 -40.6 51.3 88.6 31.0 240 246 A Q H 3< S+ 0 0 139 -4,-2.7 3,-0.3 1,-0.2 -1,-0.2 0.881 116.9 37.0 -61.5 -42.0 50.2 92.2 31.5 241 247 A N T 3X S+ 0 0 49 -4,-2.0 4,-1.9 -33,-0.3 -1,-0.2 0.016 81.0 120.3-102.9 26.6 53.7 93.6 30.9 242 248 A I H <> + 0 0 5 -3,-1.1 4,-3.6 1,-0.2 5,-0.2 0.908 65.8 58.8 -62.3 -48.5 54.8 91.1 28.2 243 249 A D H > S+ 0 0 98 -3,-0.3 4,-1.5 1,-0.2 -1,-0.2 0.901 113.0 40.6 -44.2 -52.8 55.5 93.6 25.3 244 250 A S H 4 S+ 0 0 48 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.864 116.4 50.2 -67.8 -38.7 58.1 95.4 27.5 245 251 A I H >< S+ 0 0 0 -4,-1.9 3,-1.0 -7,-0.2 4,-0.4 0.910 107.6 54.3 -67.2 -44.0 59.5 92.1 28.9 246 252 A I H >< S+ 0 0 4 -4,-3.6 3,-1.7 1,-0.2 -2,-0.2 0.957 111.0 40.5 -55.3 -60.0 59.9 90.5 25.4 247 253 A E T 3< S+ 0 0 127 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.354 116.5 52.9 -79.1 9.1 62.0 93.1 23.6 248 254 A E T < S+ 0 0 70 -3,-1.0 -1,-0.3 -4,-0.2 2,-0.2 0.299 108.7 55.1-120.0 0.8 64.1 93.7 26.8 249 255 A S S < S- 0 0 1 -3,-1.7 -19,-0.2 -4,-0.4 3,-0.1 -0.619 81.6-120.3-121.8-177.5 64.9 90.0 27.3 250 256 A D S S- 0 0 56 -21,-2.6 2,-0.3 1,-0.3 -20,-0.2 0.338 84.9 -27.1-108.1 4.1 66.6 87.3 25.2 251 257 A G E -f 230 0A 1 -22,-0.5 -20,-2.8 -5,-0.2 2,-0.4 -0.906 57.6-110.7 162.3 171.6 63.6 84.9 25.2 252 258 A I E -fg 231 286A 0 33,-2.1 35,-3.3 -2,-0.3 2,-0.4 -0.977 13.3-162.5-133.5 137.5 60.5 83.7 27.0 253 259 A M E +fg 232 287A 5 -22,-2.7 -20,-2.0 -2,-0.4 2,-0.3 -0.991 17.4 176.0-122.1 130.6 59.6 80.5 28.8 254 260 A V E - g 0 288A 3 33,-2.4 35,-3.2 -2,-0.4 36,-0.7 -0.957 15.3-159.1-136.9 146.1 56.0 79.6 29.4 255 261 A A - 0 0 16 -22,-0.5 33,-0.1 3,-0.3 -2,-0.0 -0.964 20.8-137.4-136.0 120.2 54.1 76.6 30.9 256 262 A R S S+ 0 0 110 -2,-0.4 3,-0.4 1,-0.2 -1,-0.1 0.810 108.2 37.6 -38.8 -47.8 50.4 75.7 30.3 257 263 A G S > S+ 0 0 38 1,-0.2 2,-2.9 2,-0.1 3,-0.5 0.998 110.7 59.0 -64.5 -66.2 50.1 74.9 34.0 258 264 A D T 3 + 0 0 55 1,-0.2 -3,-0.3 31,-0.0 -1,-0.2 -0.227 69.8 106.9 -71.0 55.2 52.3 77.5 35.6 259 265 A L T 3 S- 0 0 0 -2,-2.9 -1,-0.2 -3,-0.4 -20,-0.2 0.502 77.0-119.4-110.5 -7.4 50.5 80.7 34.2 260 266 A G X - 0 0 8 -3,-0.5 3,-0.9 -25,-0.1 -1,-0.2 -0.111 29.7 -59.3 98.3 172.7 48.9 81.8 37.5 261 267 A V T 3 S+ 0 0 39 1,-0.2 -1,-0.1 -125,-0.1 -26,-0.1 0.886 116.2 58.2 -58.7 -53.2 45.6 82.5 39.2 262 268 A E T 3 S+ 0 0 108 1,-0.1 -1,-0.2 -3,-0.1 -2,-0.1 0.467 91.7 75.3 -73.8 -3.0 44.0 85.2 37.0 263 269 A I S < S- 0 0 30 -3,-0.9 -4,-0.1 -4,-0.0 -1,-0.1 -0.905 82.8-137.7-107.3 100.8 44.0 83.1 33.8 264 270 A P > - 0 0 69 0, 0.0 3,-1.0 0, 0.0 4,-0.1 -0.157 26.4-104.7 -51.8 151.4 41.3 80.4 34.0 265 271 A A G > S+ 0 0 82 1,-0.3 3,-0.9 2,-0.2 4,-0.4 0.792 119.1 50.4 -51.7 -37.9 42.2 76.9 32.7 266 272 A E G 3 S+ 0 0 154 1,-0.2 3,-0.4 2,-0.2 4,-0.4 0.782 107.1 52.7 -76.3 -29.2 40.3 77.3 29.5 267 273 A K G <> S+ 0 0 135 -3,-1.0 4,-1.2 1,-0.2 -1,-0.2 0.188 86.2 88.2 -91.4 16.9 41.8 80.7 28.6 268 274 A V H <> S+ 0 0 13 -3,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.869 84.9 52.4 -78.6 -40.1 45.4 79.2 29.0 269 275 A V H > S+ 0 0 94 -3,-0.4 4,-2.9 -4,-0.4 5,-0.2 0.932 105.8 55.8 -57.4 -48.4 45.5 78.0 25.4 270 276 A V H > S+ 0 0 74 -4,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.900 108.9 46.4 -51.1 -47.8 44.6 81.6 24.3 271 277 A A H X S+ 0 0 10 -4,-1.2 4,-3.1 2,-0.2 5,-0.3 0.932 110.0 52.7 -64.0 -47.9 47.5 83.0 26.2 272 278 A Q H X S+ 0 0 26 -4,-2.4 4,-2.0 1,-0.2 5,-0.2 0.950 111.1 48.4 -48.9 -54.7 50.0 80.4 24.9 273 279 A K H X S+ 0 0 75 -4,-2.9 4,-2.1 1,-0.2 -2,-0.2 0.923 113.9 45.6 -52.7 -51.3 48.9 81.3 21.3 274 280 A I H X S+ 0 0 84 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.930 112.0 50.0 -59.6 -51.0 49.3 85.0 21.9 275 281 A L H X S+ 0 0 3 -4,-3.1 4,-1.6 1,-0.2 -1,-0.2 0.801 110.3 51.0 -62.3 -32.0 52.7 84.8 23.6 276 282 A I H X S+ 0 0 9 -4,-2.0 4,-2.7 -5,-0.3 -1,-0.2 0.931 112.1 45.1 -72.7 -46.7 54.1 82.6 20.8 277 283 A S H X S+ 0 0 69 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.888 111.7 55.1 -58.5 -39.5 52.9 85.0 18.1 278 284 A K H X S+ 0 0 79 -4,-2.5 4,-1.4 1,-0.2 -1,-0.2 0.865 112.9 40.6 -66.0 -38.4 54.2 87.9 20.2 279 285 A C H X>S+ 0 0 0 -4,-1.6 5,-1.5 2,-0.2 4,-1.0 0.892 110.6 57.0 -74.7 -41.9 57.7 86.4 20.4 280 286 A N H <5S+ 0 0 23 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.820 109.1 47.2 -61.3 -33.0 57.8 85.2 16.7 281 287 A V H <5S+ 0 0 52 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.919 112.9 46.8 -71.8 -47.0 57.2 88.7 15.5 282 288 A A H <5S- 0 0 27 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.572 112.6-126.2 -73.9 -7.8 59.9 90.2 17.8 283 289 A G T <5 + 0 0 21 -4,-1.0 -3,-0.2 1,-0.3 122,-0.1 0.535 65.1 130.6 78.1 10.0 62.1 87.3 16.6 284 290 A K < - 0 0 52 -5,-1.5 -1,-0.3 -6,-0.2 -33,-0.2 -0.678 61.8-100.0 -98.4 150.7 63.0 86.0 20.0 285 291 A P - 0 0 14 0, 0.0 -33,-2.1 0, 0.0 2,-0.5 -0.404 26.1-151.3 -76.5 143.5 62.7 82.3 21.0 286 292 A V E -g 252 0A 1 31,-0.2 33,-1.6 -35,-0.2 34,-1.4 -0.957 6.9-152.7-115.0 121.4 59.8 80.9 23.0 287 293 A I E -gh 253 320A 0 -35,-3.3 -33,-2.4 -2,-0.5 2,-0.8 -0.844 6.6-147.1 -97.6 116.8 60.4 77.9 25.2 288 294 A C E +gh 254 321A 6 32,-3.3 34,-1.4 -2,-0.6 -33,-0.2 -0.752 23.4 172.2 -81.1 108.0 57.4 75.6 25.9 289 295 A A + 0 0 12 -35,-3.2 -34,-0.2 -2,-0.8 -1,-0.2 0.491 32.5 123.4 -98.7 -7.1 58.0 74.3 29.4 290 296 A T - 0 0 12 -36,-0.7 2,-1.1 1,-0.1 32,-0.3 -0.333 69.6-114.8 -60.1 134.9 54.6 72.6 29.9 291 297 A Q + 0 0 43 30,-0.1 3,-0.3 32,-0.1 2,-0.3 -0.611 45.4 164.3 -85.5 96.4 55.2 69.0 30.8 292 298 A M + 0 0 6 -2,-1.1 14,-0.1 1,-0.2 15,-0.1 -0.718 59.8 40.4-100.6 159.6 53.9 66.7 28.0 293 299 A L > + 0 0 1 -2,-0.3 3,-1.0 10,-0.1 -1,-0.2 0.829 66.4 150.5 69.9 34.9 54.8 63.0 27.8 294 300 A E G > + 0 0 90 -3,-0.3 3,-1.5 1,-0.2 4,-0.2 0.819 61.6 66.7 -66.7 -31.3 54.6 62.6 31.6 295 301 A S G >> S+ 0 0 30 1,-0.3 3,-1.5 2,-0.2 4,-1.0 0.706 85.2 73.5 -63.6 -20.9 53.6 58.9 31.3 296 302 A M G <4 S+ 0 0 0 -3,-1.0 36,-0.6 1,-0.3 -1,-0.3 0.259 72.8 82.5 -81.5 12.2 57.1 58.2 29.9 297 303 A T G <4 S+ 0 0 13 -3,-1.5 34,-2.3 33,-0.1 -1,-0.3 0.684 116.2 12.5 -79.0 -21.7 58.6 58.6 33.4 298 304 A Y T <4 S+ 0 0 161 -3,-1.5 -2,-0.2 -4,-0.2 -3,-0.1 0.389 123.8 67.8-131.9 -6.0 57.5 55.0 33.9 299 305 A N < - 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