==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 13-OCT-04 1XR2 . COMPND 2 MOLECULE: 5-METHYLTETRAHYDROPTEROYLTRIGLUTAMATE-- . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR R.PEJCHAL,M.L.LUDWIG . 1445 10 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 52243.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 958 66.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 133 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 90 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 151 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 475 32.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.4 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 8 2 4 1 8 2 1 7 4 1 0 3 1 0 1 0 3 1 3 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 8 4 7 7 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 2 5 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 ANTIPARALLEL BRIDGES PER LADDER . 6 4 0 0 0 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 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 0 A F 0 0 173 0, 0.0 2,-0.5 0, 0.0 346,-0.0 0.000 360.0 360.0 360.0 129.1 65.5 -16.3 34.4 2 1 A T - 0 0 14 345,-0.1 2,-0.4 303,-0.0 303,-0.2 -0.962 360.0-140.9-119.5 111.4 63.6 -13.6 32.5 3 2 A K E -a 305 0A 56 301,-1.7 303,-2.1 -2,-0.5 2,-0.4 -0.606 18.1-150.3 -75.7 123.2 62.5 -10.7 34.6 4 3 A A E -a 306 0A 0 -2,-0.4 52,-1.9 301,-0.2 51,-1.0 -0.787 14.4-175.0-100.6 139.3 59.1 -9.4 33.6 5 4 A Y + 0 0 5 301,-2.0 2,-0.3 -2,-0.4 303,-0.2 -0.834 5.1 175.6-124.7 162.7 57.9 -5.8 34.0 6 5 A A + 0 0 1 50,-0.4 2,-0.3 -2,-0.3 44,-0.0 -0.956 3.7 171.3-164.3 148.9 54.5 -4.1 33.3 7 6 A F + 0 0 0 -2,-0.3 305,-1.5 303,-0.2 306,-0.1 -0.993 51.9 41.1-161.4 158.0 53.2 -0.6 33.9 8 7 A G + 0 0 1 -2,-0.3 305,-0.2 303,-0.3 3,-0.1 0.671 61.6 172.3 77.5 17.8 50.2 1.7 33.2 9 8 A F - 0 0 4 303,-0.2 -1,-0.2 1,-0.1 304,-0.2 -0.400 47.9 -89.8 -59.7 133.0 47.6 -1.0 33.8 10 9 A P - 0 0 4 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 -0.085 33.5-162.8 -47.0 139.2 44.2 0.8 33.7 11 10 A K S S+ 0 0 21 1,-0.1 35,-0.1 -3,-0.1 7,-0.1 0.516 70.0 88.1-101.6 -10.0 43.0 2.1 37.1 12 11 A I S S- 0 0 4 6,-0.1 6,-2.4 1,-0.1 7,-0.5 0.703 86.7-128.7 -66.2 -24.2 39.3 2.6 36.1 13 12 A G > - 0 0 4 3,-0.2 3,-1.8 4,-0.2 304,-0.2 0.163 26.3 -81.1 89.5 150.3 38.1 -0.9 37.0 14 13 A E T 3 S+ 0 0 82 1,-0.3 -1,-0.1 2,-0.1 461,-0.1 0.698 134.2 33.8 -61.2 -22.5 36.1 -3.4 34.9 15 14 A K T 3 S- 0 0 175 -3,-0.1 -1,-0.3 0, 0.0 5,-0.1 0.044 120.9-103.2-120.0 23.7 32.8 -1.7 35.8 16 15 A R <> + 0 0 62 -3,-1.8 4,-2.1 1,-0.1 3,-0.4 0.859 62.5 161.1 56.5 39.8 34.4 1.8 35.8 17 16 A E H > S+ 0 0 52 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.822 70.5 59.9 -57.9 -31.8 34.3 1.8 39.6 18 17 A F H > S+ 0 0 2 -6,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.925 105.7 46.6 -63.8 -43.4 36.9 4.6 39.5 19 18 A K H > S+ 0 0 27 -7,-0.5 4,-2.2 -3,-0.4 5,-0.3 0.930 113.3 48.4 -63.5 -47.3 34.5 6.9 37.5 20 19 A K H X S+ 0 0 47 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.891 112.1 48.7 -61.8 -41.7 31.6 6.1 39.8 21 20 A A H X S+ 0 0 3 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.860 111.0 51.1 -67.3 -36.3 33.6 6.8 43.0 22 21 A L H X S+ 0 0 0 -4,-1.9 4,-2.5 -5,-0.2 -2,-0.2 0.965 115.6 39.0 -65.3 -54.1 35.0 10.1 41.6 23 22 A E H X S+ 0 0 62 -4,-2.2 4,-2.6 2,-0.2 6,-0.2 0.861 113.3 56.3 -66.9 -35.6 31.6 11.5 40.6 24 23 A D H X>S+ 0 0 66 -4,-2.3 5,-3.2 -5,-0.3 6,-0.9 0.928 110.4 45.7 -62.6 -43.1 29.9 10.1 43.8 25 24 A F H ><5S+ 0 0 41 -4,-2.0 3,-0.8 3,-0.2 -2,-0.2 0.931 113.3 48.4 -65.5 -45.0 32.4 12.0 45.9 26 25 A W H 3<5S+ 0 0 56 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.866 112.4 49.1 -62.2 -36.2 32.1 15.2 43.9 27 26 A K H 3<5S- 0 0 82 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.589 115.4-120.3 -78.1 -10.9 28.3 14.9 44.1 28 27 A G T <<5S+ 0 0 60 -3,-0.8 -3,-0.2 -4,-0.6 -2,-0.1 0.737 76.4 128.6 77.7 23.0 28.7 14.3 47.9 29 28 A K S - 0 0 67 -2,-0.3 4,-2.0 1,-0.1 5,-0.1 -0.255 31.0-111.8 -75.6 166.4 32.3 10.3 52.2 32 31 A E H > S+ 0 0 96 2,-0.2 4,-2.3 1,-0.2 -1,-0.1 0.816 121.7 53.1 -68.3 -28.8 36.0 10.9 51.6 33 32 A E H > S+ 0 0 138 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.928 108.3 48.1 -70.3 -44.9 36.7 7.8 53.6 34 33 A Q H > S+ 0 0 83 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.857 110.1 53.8 -62.1 -35.3 34.4 5.8 51.5 35 34 A F H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.949 109.3 47.7 -62.8 -48.8 36.1 7.3 48.4 36 35 A E H X S+ 0 0 66 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.913 110.5 51.8 -57.4 -46.2 39.5 6.1 49.8 37 36 A E H X S+ 0 0 105 -4,-2.8 4,-1.6 1,-0.2 -1,-0.2 0.912 110.1 48.7 -58.7 -43.6 38.1 2.7 50.5 38 37 A E H X S+ 0 0 49 -4,-2.4 4,-1.5 1,-0.2 -1,-0.2 0.919 110.8 51.1 -63.3 -42.1 36.9 2.4 46.9 39 38 A M H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.872 107.7 53.7 -62.4 -37.4 40.3 3.6 45.7 40 39 A N H X S+ 0 0 45 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.835 103.1 55.2 -68.8 -31.3 42.0 0.9 47.8 41 40 A K H X S+ 0 0 143 -4,-1.6 4,-2.1 1,-0.2 -1,-0.2 0.882 108.6 49.6 -66.9 -36.4 39.9 -1.8 46.3 42 41 A L H X S+ 0 0 8 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.857 106.8 55.8 -69.1 -35.4 41.1 -0.7 42.9 43 42 A R H X S+ 0 0 25 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.942 109.3 45.8 -61.2 -48.3 44.7 -0.7 44.1 44 43 A M H X S+ 0 0 75 -4,-2.1 4,-2.5 1,-0.2 5,-0.2 0.909 110.8 53.5 -61.6 -42.5 44.3 -4.4 45.2 45 44 A Y H X S+ 0 0 57 -4,-2.1 4,-1.4 2,-0.2 -1,-0.2 0.893 111.5 45.7 -59.7 -40.5 42.7 -5.2 41.9 46 45 A M H X S+ 0 0 8 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.939 113.5 48.3 -68.2 -47.3 45.6 -3.7 40.0 47 46 A V H X S+ 0 0 5 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.841 108.6 53.7 -63.7 -34.7 48.2 -5.3 42.1 48 47 A E H X S+ 0 0 60 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.889 107.4 51.7 -68.8 -36.8 46.6 -8.7 41.8 49 48 A N H < S+ 0 0 18 -4,-1.4 4,-0.3 -5,-0.2 -2,-0.2 0.898 113.6 44.1 -66.0 -38.4 46.6 -8.5 38.0 50 49 A Y H >X S+ 0 0 1 -4,-1.8 4,-3.4 1,-0.2 3,-2.2 0.959 110.9 53.2 -68.1 -52.3 50.3 -7.6 38.0 51 50 A R H 3< S+ 0 0 61 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.848 105.0 56.3 -51.4 -39.9 51.3 -10.3 40.5 52 51 A K T 3< S+ 0 0 66 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.587 124.0 20.4 -72.3 -9.1 49.6 -12.9 38.4 53 52 A N T <4 S+ 0 0 17 -3,-2.2 2,-0.2 -4,-0.3 -2,-0.2 0.701 116.4 38.0-132.0 -29.7 51.6 -12.1 35.4 54 53 A V < - 0 0 8 -4,-3.4 -1,-0.2 -5,-0.1 -49,-0.1 -0.766 59.3-130.0-127.1 172.0 54.9 -10.3 36.0 55 54 A D S S+ 0 0 64 -51,-1.0 2,-0.6 -2,-0.2 -50,-0.2 0.820 91.0 61.5 -87.0 -36.8 57.8 -10.1 38.5 56 55 A V - 0 0 13 -52,-1.9 -50,-0.4 -6,-0.1 -1,-0.1 -0.855 69.7-157.3-101.2 118.0 57.9 -6.3 39.2 57 56 A I - 0 0 25 -2,-0.6 88,-3.6 86,-0.3 2,-0.1 -0.821 12.4-142.6 -96.2 120.2 54.8 -4.9 40.8 58 57 A P E -g 145 0B 3 0, 0.0 2,-0.3 0, 0.0 3,-0.1 -0.443 17.8-173.4 -79.1 153.3 54.3 -1.1 40.2 59 58 A S E +g 146 0B 3 86,-1.5 88,-2.6 -2,-0.1 75,-0.1 -0.861 59.7 49.2-137.0 170.9 52.9 1.3 42.9 60 59 A N S S+ 0 0 28 -2,-0.3 -1,-0.1 86,-0.2 3,-0.1 0.784 77.0 116.3 67.9 28.4 51.9 4.9 42.9 61 60 A E + 0 0 23 1,-0.1 2,-1.6 -3,-0.1 6,-0.1 0.642 44.5 86.9 -99.9 -20.2 49.9 4.4 39.8 62 61 A L - 0 0 12 -52,-0.1 2,-0.2 4,-0.0 -1,-0.1 -0.549 60.0-179.3 -86.9 78.6 46.4 5.1 41.1 63 62 A S - 0 0 5 -2,-1.6 4,-0.1 1,-0.1 -52,-0.0 -0.518 30.7-137.0 -75.9 141.2 46.1 8.9 40.7 64 63 A Y S S- 0 0 27 -2,-0.2 -1,-0.1 2,-0.2 3,-0.0 0.571 92.9 -19.3 -77.2 -4.4 42.9 10.5 41.8 65 64 A Y S S- 0 0 14 416,-0.0 415,-0.7 49,-0.0 2,-0.3 0.240 129.6 -0.6-162.3 -50.3 42.9 12.6 38.7 66 65 A D > - 0 0 0 413,-0.1 4,-2.0 1,-0.1 -2,-0.2 -0.909 44.2-145.3-160.4 130.7 46.2 12.9 37.0 67 66 A F H > S+ 0 0 20 -2,-0.3 4,-1.8 1,-0.2 82,-0.2 0.750 103.2 56.6 -67.2 -24.5 49.7 11.6 37.6 68 67 A V H > S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.914 109.0 47.3 -72.7 -38.9 51.4 14.8 36.2 69 68 A L H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.889 107.9 56.6 -64.5 -39.1 49.4 16.8 38.8 70 69 A D H X S+ 0 0 16 -4,-2.0 4,-2.7 1,-0.2 -1,-0.2 0.920 106.0 50.6 -58.4 -41.8 50.5 14.3 41.4 71 70 A T H X S+ 0 0 10 -4,-1.8 4,-1.9 1,-0.2 -1,-0.2 0.878 107.7 52.9 -62.1 -40.3 54.1 15.0 40.6 72 71 A A H <>S+ 0 0 0 -4,-1.7 5,-2.7 2,-0.2 -1,-0.2 0.859 110.4 47.5 -64.6 -37.1 53.5 18.7 40.9 73 72 A V H ><5S+ 0 0 0 -4,-2.1 3,-2.2 3,-0.2 53,-0.4 0.943 106.7 57.2 -69.4 -47.4 52.0 18.2 44.4 74 73 A M H 3<5S+ 0 0 8 -4,-2.7 52,-1.4 1,-0.3 53,-0.7 0.897 112.8 40.4 -49.0 -46.2 54.9 16.0 45.4 75 74 A V T 3<5S- 0 0 0 -4,-1.9 49,-1.0 50,-0.2 -1,-0.3 0.171 118.8-106.8 -93.3 19.3 57.4 18.8 44.6 76 75 A G T < 5 + 0 0 11 -3,-2.2 2,-2.5 47,-0.2 -3,-0.2 0.590 66.0 150.5 71.0 11.5 55.3 21.6 46.0 77 76 A A < + 0 0 12 -5,-2.7 40,-0.3 -6,-0.2 -1,-0.2 -0.436 19.5 142.7 -77.0 72.2 54.3 23.1 42.7 78 77 A V - 0 0 27 -2,-2.5 5,-0.1 -5,-0.1 4,-0.1 -0.928 52.8-121.7-116.8 107.0 51.0 24.4 43.9 79 78 A P > - 0 0 1 0, 0.0 3,-2.4 0, 0.0 4,-0.3 -0.127 20.3-119.3 -49.0 137.2 50.0 27.8 42.4 80 79 A E G > S+ 0 0 75 1,-0.3 3,-2.1 2,-0.2 -2,-0.0 0.763 106.3 73.9 -48.6 -33.1 49.5 30.6 45.0 81 80 A R G 3 S+ 0 0 109 1,-0.3 -1,-0.3 18,-0.1 18,-0.0 0.600 92.0 56.1 -62.3 -10.7 45.8 31.0 43.9 82 81 A F G < S- 0 0 29 -3,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.537 95.1-157.4 -96.5 -8.9 44.9 27.7 45.7 83 82 A G < + 0 0 49 -3,-2.1 -1,-0.3 -4,-0.3 2,-0.3 -0.379 55.5 7.9 70.3-146.5 46.3 28.9 49.0 84 83 A E S S- 0 0 135 1,-0.1 2,-0.6 -2,-0.1 6,-0.1 -0.528 82.9-115.7 -71.0 130.3 47.3 26.4 51.6 85 84 A Y + 0 0 45 -2,-0.3 -1,-0.1 1,-0.2 3,-0.1 -0.574 38.3 174.2 -70.8 115.3 47.3 22.8 50.3 86 85 A R - 0 0 172 -2,-0.6 2,-0.4 1,-0.3 3,-0.2 0.428 43.7-109.6-102.9 -2.3 44.6 21.1 52.3 87 86 A G S > S+ 0 0 19 1,-0.2 4,-3.2 2,-0.0 3,-0.4 -0.897 83.7 4.5 115.0-143.0 44.5 17.7 50.5 88 87 A L H > S+ 0 0 19 -2,-0.4 4,-2.9 1,-0.2 5,-0.3 0.834 127.1 59.0 -50.6 -38.9 41.8 16.3 48.2 89 88 A S H > S+ 0 0 63 -3,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.966 114.0 36.5 -56.3 -52.1 39.8 19.5 48.4 90 89 A T H > S+ 0 0 5 -3,-0.4 4,-1.9 2,-0.2 -2,-0.2 0.908 114.7 58.5 -65.2 -43.4 42.8 21.5 47.0 91 90 A Y H >X S+ 0 0 7 -4,-3.2 4,-1.8 1,-0.2 3,-0.9 0.960 107.9 43.5 -50.3 -62.1 43.7 18.6 44.7 92 91 A F H 3X S+ 0 0 12 -4,-2.9 4,-2.5 1,-0.3 -1,-0.2 0.747 109.4 58.8 -59.7 -24.2 40.3 18.5 42.9 93 92 A D H 3< S+ 0 0 86 -4,-1.1 6,-0.3 -5,-0.3 -1,-0.3 0.852 106.9 46.9 -72.5 -34.1 40.3 22.4 42.7 94 93 A M H << S+ 0 0 0 -4,-1.9 7,-3.1 -3,-0.9 -2,-0.2 0.851 117.8 44.5 -71.9 -34.1 43.6 22.2 40.8 95 94 A A H < S+ 0 0 5 -4,-1.8 2,-0.3 5,-0.2 -2,-0.2 0.807 125.6 8.0 -80.2 -35.0 42.1 19.5 38.6 96 95 A R S < S+ 0 0 103 -4,-2.5 3,-0.3 -5,-0.2 2,-0.2 -0.947 90.0 50.7-146.3 165.7 38.6 21.0 38.0 97 96 A G S > S- 0 0 66 -2,-0.3 3,-0.6 1,-0.2 -4,-0.0 -0.599 97.7 -43.6 105.6-167.2 36.6 24.2 38.5 98 97 A G T 3 S+ 0 0 95 1,-0.2 -1,-0.2 -2,-0.2 -5,-0.0 0.589 135.8 41.7 -79.7 -11.7 37.1 27.8 37.7 99 98 A K T 3 S+ 0 0 45 -3,-0.3 -1,-0.2 -6,-0.3 -2,-0.1 0.277 85.8 137.2-116.7 9.6 40.7 27.9 39.0 100 99 A A < - 0 0 31 -3,-0.6 -5,-0.2 1,-0.1 -6,-0.2 -0.083 58.1-103.2 -59.9 153.2 42.0 24.6 37.5 101 100 A L - 0 0 10 -7,-3.1 2,-0.1 1,-0.1 -1,-0.1 -0.201 52.0 -82.0 -66.5 165.9 45.3 24.1 35.8 102 101 A E E -H 115 0C 88 13,-0.6 13,-3.1 12,-0.1 2,-0.4 -0.422 41.0-143.4 -72.3 146.6 45.3 23.9 32.0 103 102 A M E +H 114 0C 63 11,-0.2 2,-0.3 -2,-0.1 11,-0.2 -0.934 30.2 154.3-113.0 136.0 44.5 20.5 30.5 104 103 A T E -H 113 0C 45 9,-2.2 9,-2.2 -2,-0.4 2,-0.1 -0.969 46.9 -71.0-152.6 166.9 46.3 19.3 27.3 105 104 A K E -H 112 0C 50 -2,-0.3 2,-0.9 7,-0.2 7,-0.3 -0.362 41.1-124.8 -67.5 138.4 47.2 16.1 25.5 106 105 A F S > S- 0 0 0 5,-3.2 3,-2.1 -2,-0.1 5,-0.3 -0.752 70.3 -58.1 -83.4 106.0 49.9 13.8 27.0 107 106 A F T 3 S- 0 0 35 -2,-0.9 127,-0.1 1,-0.3 -2,-0.0 -0.240 111.6 -27.9 51.1-134.4 52.3 13.6 24.1 108 107 A N T 3 S+ 0 0 35 465,-0.1 -1,-0.3 -3,-0.0 2,-0.1 0.025 113.0 109.3 -98.5 30.7 50.5 12.1 21.0 109 108 A T S < S- 0 0 4 -3,-2.1 -3,-0.1 2,-0.2 175,-0.0 -0.336 80.3-112.0-103.3-177.0 48.0 10.1 23.0 110 109 A N S S+ 0 0 54 -2,-0.1 2,-0.2 -5,-0.1 -1,-0.1 0.605 90.5 92.8 -82.3 -17.8 44.3 10.0 23.8 111 110 A Y - 0 0 6 -5,-0.3 -5,-3.2 -6,-0.0 2,-0.4 -0.564 63.0-152.5 -83.2 144.4 45.1 10.9 27.5 112 111 A H E -H 105 0C 30 366,-2.2 368,-0.3 -7,-0.3 -7,-0.2 -0.959 9.7-165.6-119.5 133.0 45.1 14.5 28.8 113 112 A Y E -H 104 0C 3 -9,-2.2 -9,-2.2 -2,-0.4 2,-0.5 -0.611 26.5-104.0-109.9 171.5 47.2 15.7 31.7 114 113 A L E -H 103 0C 1 -11,-0.2 -11,-0.2 -2,-0.2 -12,-0.1 -0.857 33.9-126.0 -99.3 126.0 47.1 18.8 33.9 115 114 A V E -H 102 0C 1 -13,-3.1 -13,-0.6 -2,-0.5 43,-0.2 -0.593 20.8-134.3 -77.2 114.0 49.8 21.4 33.1 116 115 A P - 0 0 1 0, 0.0 43,-2.0 0, 0.0 2,-0.6 -0.354 11.4-144.2 -65.4 144.7 51.9 22.4 36.2 117 116 A E B -i 159 0D 52 -40,-0.3 2,-1.1 41,-0.2 43,-0.2 -0.944 7.4-150.8-115.0 109.4 52.5 26.1 36.6 118 117 A I + 0 0 14 41,-2.2 43,-0.2 -2,-0.6 3,-0.1 -0.680 28.5 160.8 -85.6 98.7 55.9 26.8 38.1 119 118 A E + 0 0 92 -2,-1.1 2,-0.3 1,-0.1 -1,-0.2 0.698 65.0 37.6 -90.1 -21.6 55.6 30.1 40.1 120 119 A T - 0 0 95 1,-0.0 -1,-0.1 2,-0.0 0, 0.0 -0.972 67.9-138.1-132.7 148.3 58.7 29.7 42.2 121 120 A E S S+ 0 0 64 -2,-0.3 2,-0.7 1,-0.1 56,-0.1 0.370 83.7 86.4 -83.2 5.4 62.2 28.2 41.5 122 121 A E - 0 0 66 -46,-0.1 2,-0.2 55,-0.1 -1,-0.1 -0.871 57.8-172.6-114.9 105.5 62.2 26.4 44.9 123 122 A F - 0 0 19 -2,-0.7 2,-0.3 51,-0.2 -47,-0.2 -0.621 5.8-178.0 -90.1 151.8 60.7 23.0 45.0 124 123 A Y - 0 0 128 -49,-1.0 2,-1.7 -2,-0.2 3,-0.2 -0.973 41.3 -92.8-146.0 155.1 60.2 21.2 48.3 125 124 A L + 0 0 62 -2,-0.3 -50,-0.2 1,-0.2 3,-0.2 -0.525 50.5 164.6 -73.8 88.8 58.9 17.8 49.4 126 125 A L - 0 0 52 -2,-1.7 2,-0.3 -52,-1.4 -1,-0.2 0.945 68.7 -1.1 -70.5 -50.8 55.3 18.7 50.0 127 126 A E - 0 0 51 -53,-0.7 2,-1.3 -54,-0.3 -1,-0.3 -0.962 57.8-147.7-147.1 127.1 53.9 15.2 50.0 128 127 A N > + 0 0 21 -2,-0.3 4,-1.9 1,-0.2 3,-0.4 -0.567 29.6 162.2 -93.5 73.1 55.6 11.9 49.4 129 128 A K H > S+ 0 0 40 -2,-1.3 4,-2.6 1,-0.2 5,-0.3 0.825 72.6 61.8 -61.0 -31.1 52.8 9.9 47.8 130 129 A P H > S+ 0 0 2 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.934 106.9 44.4 -61.8 -40.9 55.3 7.4 46.4 131 130 A L H > S+ 0 0 30 -3,-0.4 4,-2.4 2,-0.2 -2,-0.2 0.880 111.6 53.9 -68.7 -37.7 56.3 6.5 50.0 132 131 A E H X S+ 0 0 94 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.961 113.4 40.5 -60.5 -53.2 52.6 6.4 51.1 133 132 A D H X S+ 0 0 10 -4,-2.6 4,-2.0 1,-0.2 5,-0.2 0.876 112.1 57.1 -65.0 -37.9 51.6 3.9 48.4 134 133 A Y H X S+ 0 0 0 -4,-2.2 4,-1.8 -5,-0.3 -1,-0.2 0.941 111.4 42.5 -57.6 -48.4 54.8 1.9 48.8 135 134 A L H X S+ 0 0 65 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.841 106.7 61.9 -68.4 -34.7 54.0 1.4 52.5 136 135 A F H X S+ 0 0 63 -4,-2.2 4,-0.9 1,-0.2 -1,-0.2 0.940 111.0 38.9 -58.1 -47.0 50.3 0.7 51.8 137 136 A F H <>S+ 0 0 5 -4,-2.0 5,-3.2 1,-0.2 3,-0.3 0.865 112.0 57.6 -71.8 -34.3 51.2 -2.4 49.7 138 137 A K H ><5S+ 0 0 77 -4,-1.8 3,-1.9 3,-0.3 -2,-0.2 0.893 102.4 56.2 -60.1 -39.7 54.0 -3.3 52.1 139 138 A S H 3<5S+ 0 0 106 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.825 105.9 49.4 -61.6 -33.6 51.4 -3.5 54.9 140 139 A K T 3<5S- 0 0 58 -4,-0.9 -1,-0.3 -3,-0.3 -2,-0.2 0.285 127.9-105.4 -88.2 10.1 49.5 -6.0 52.8 141 140 A G T < 5S+ 0 0 67 -3,-1.9 2,-0.5 1,-0.2 -3,-0.3 0.742 79.5 130.5 74.3 26.5 52.7 -7.8 52.5 142 141 A I < - 0 0 43 -5,-3.2 2,-0.3 -8,-0.1 -1,-0.2 -0.951 48.7-145.2-119.4 120.9 53.4 -6.8 48.8 143 142 A E - 0 0 81 -2,-0.5 -86,-0.3 -5,-0.1 2,-0.3 -0.647 28.2-178.1 -81.0 134.3 56.7 -5.4 47.7 144 143 A T - 0 0 7 -2,-0.3 52,-0.3 -10,-0.1 51,-0.3 -0.942 31.1-129.2-138.9 158.5 56.3 -2.8 44.9 145 144 A A E -g 58 0B 2 -88,-3.6 -86,-1.5 -2,-0.3 52,-0.2 -0.896 35.9-124.1-106.9 106.4 58.3 -0.5 42.6 146 145 A P E -g 59 0B 0 0, 0.0 52,-2.9 0, 0.0 2,-0.7 -0.177 17.4-141.1 -51.4 134.4 57.1 3.1 42.8 147 146 A W E +b 198 0A 7 -88,-2.6 2,-0.3 50,-0.2 52,-0.2 -0.889 31.9 168.1-102.0 113.2 56.1 4.6 39.4 148 147 A V E -b 199 0A 5 50,-2.9 52,-2.8 -2,-0.7 2,-0.5 -0.944 39.9-115.4-131.2 151.5 57.1 8.2 39.0 149 148 A I E -b 200 0A 2 -2,-0.3 52,-0.2 -82,-0.2 50,-0.1 -0.705 46.5-114.5 -80.9 125.1 57.4 10.8 36.3 150 149 A G > - 0 0 0 50,-2.7 4,-2.2 -2,-0.5 5,-0.1 -0.074 18.1-112.9 -57.7 159.4 61.1 11.7 35.9 151 150 A P H > S+ 0 0 0 0, 0.0 4,-1.7 0, 0.0 5,-0.2 0.895 114.7 49.8 -62.4 -39.5 62.5 15.2 36.7 152 151 A F H > S+ 0 0 1 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.954 113.1 43.9 -66.0 -49.3 63.3 16.0 33.1 153 152 A T H > S+ 0 0 0 47,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.874 109.0 60.0 -63.9 -36.1 59.9 15.0 31.7 154 153 A F H < S+ 0 0 0 -4,-2.2 3,-0.4 1,-0.2 -1,-0.2 0.939 110.2 39.4 -56.4 -52.1 58.1 16.8 34.5 155 154 A L H >< S+ 0 0 0 -4,-1.7 3,-1.6 1,-0.2 10,-0.6 0.886 111.9 58.6 -65.1 -39.5 59.6 20.2 33.7 156 155 A Y H 3< S+ 0 0 33 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.784 108.3 46.1 -62.1 -27.9 59.2 19.5 30.0 157 156 A L T 3< S+ 0 0 4 -4,-1.6 -1,-0.3 -3,-0.4 2,-0.2 0.372 108.1 73.7 -95.5 3.4 55.4 19.1 30.5 158 157 A S < - 0 0 0 -3,-1.6 7,-1.9 7,-0.2 2,-0.3 -0.600 65.6-146.2-111.5 173.0 55.2 22.2 32.6 159 158 A K E -iJ 117 164D 28 -43,-2.0 -41,-2.2 5,-0.2 2,-0.4 -0.969 4.2-154.9-141.1 155.8 55.2 25.9 31.9 160 159 A R E > S- J 0 163D 23 3,-2.4 3,-1.7 -2,-0.3 -41,-0.1 -0.999 83.9 -2.6-131.7 129.2 56.4 29.1 33.6 161 160 A N T 3 S- 0 0 60 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.832 132.5 -57.3 59.9 32.6 54.9 32.5 32.9 162 161 A G T 3 S+ 0 0 58 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.458 116.9 106.4 79.9 2.0 52.7 30.8 30.3 163 162 A E E < S-J 160 0D 47 -3,-1.7 -3,-2.4 1212,-0.1 -1,-0.2 -0.857 76.6-100.2-116.0 150.1 55.6 29.4 28.3 164 163 A W E -J 159 0D 84 -2,-0.3 2,-1.0 -5,-0.2 3,-0.3 -0.337 24.0-135.2 -64.1 145.8 56.9 25.8 28.0 165 164 A I + 0 0 3 -7,-1.9 -7,-0.2 -10,-0.6 -1,-0.1 -0.540 68.3 117.3 -99.3 65.1 60.0 25.0 30.1 166 165 A R + 0 0 71 -2,-1.0 -1,-0.2 -9,-0.1 -10,-0.1 0.616 39.3 92.2-111.0 -14.1 61.7 23.2 27.3 167 166 A R S >> S- 0 0 49 -3,-0.3 4,-1.8 1,-0.1 3,-1.5 -0.662 77.8-124.2 -84.7 136.1 64.9 25.1 26.5 168 167 A P H 3> S+ 0 0 1 0, 0.0 4,-2.8 0, 0.0 3,-0.2 0.866 112.9 52.0 -43.7 -46.8 68.1 23.9 28.3 169 168 A N H 34 S+ 0 0 7 1,-0.2 4,-0.5 2,-0.2 1140,-0.1 0.819 109.2 52.0 -63.7 -28.3 68.7 27.4 29.7 170 169 A Q H <4 S+ 0 0 36 -3,-1.5 4,-0.4 1,-0.1 -1,-0.2 0.840 117.2 36.8 -74.6 -34.2 65.1 27.4 31.0 171 170 A M H X S+ 0 0 0 -4,-1.8 4,-3.1 -3,-0.2 5,-0.2 0.819 95.3 82.7 -88.7 -33.9 65.5 24.1 32.8 172 171 A E H X S+ 0 0 83 -4,-2.8 4,-1.3 -5,-0.2 -3,-0.1 0.846 96.7 38.3 -38.5 -63.7 69.0 24.3 34.1 173 172 A K H > S+ 0 0 80 -4,-0.5 4,-1.1 1,-0.2 3,-0.5 0.938 118.5 48.9 -57.8 -51.0 68.5 26.3 37.3 174 173 A L H > S+ 0 0 21 -4,-0.4 4,-3.1 1,-0.2 3,-0.4 0.898 104.0 60.7 -56.7 -45.5 65.1 24.6 38.1 175 174 A L H X S+ 0 0 7 -4,-3.1 4,-3.4 1,-0.2 5,-0.3 0.855 98.2 56.7 -52.9 -41.5 66.5 21.1 37.7 176 175 A E H X S+ 0 0 77 -4,-1.3 4,-0.9 -3,-0.5 -1,-0.2 0.916 115.1 38.2 -58.3 -43.5 69.1 21.5 40.4 177 176 A S H X S+ 0 0 34 -4,-1.1 4,-1.1 -3,-0.4 -2,-0.2 0.889 117.0 51.6 -74.1 -39.8 66.4 22.4 42.9 178 177 A L H X S+ 0 0 0 -4,-3.1 4,-1.6 1,-0.2 3,-0.5 0.913 105.7 53.5 -63.9 -44.8 63.9 19.8 41.4 179 178 A V H X S+ 0 0 14 -4,-3.4 4,-2.1 1,-0.2 -1,-0.2 0.821 99.9 64.4 -60.5 -32.2 66.4 16.9 41.6 180 179 A S H X S+ 0 0 75 -4,-0.9 4,-1.9 -5,-0.3 -1,-0.2 0.915 103.0 46.4 -57.9 -45.8 67.0 17.6 45.3 181 180 A V H X S+ 0 0 4 -4,-1.1 4,-2.7 -3,-0.5 -1,-0.2 0.927 110.3 52.4 -64.2 -44.3 63.3 16.8 46.1 182 181 A Y H X S+ 0 0 0 -4,-1.6 4,-2.6 1,-0.2 -1,-0.2 0.877 107.6 55.3 -57.3 -36.3 63.5 13.6 44.0 183 182 A K H X S+ 0 0 30 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.912 107.9 46.3 -62.7 -46.0 66.6 12.8 46.1 184 183 A E H X S+ 0 0 40 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.917 112.9 50.9 -64.3 -42.6 64.8 13.1 49.3 185 184 A V H X S+ 0 0 0 -4,-2.7 4,-1.2 1,-0.2 -2,-0.2 0.911 113.1 44.2 -61.6 -44.7 61.9 11.0 48.0 186 185 A F H X S+ 0 0 2 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.855 110.5 55.4 -69.2 -35.8 64.2 8.2 46.8 187 186 A E H X S+ 0 0 34 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.911 107.6 49.5 -63.5 -41.9 66.2 8.3 50.0 188 187 A K H X S+ 0 0 99 -4,-2.1 4,-0.7 1,-0.2 -1,-0.2 0.797 109.6 51.8 -67.8 -29.7 63.0 7.7 52.0 189 188 A L H <>S+ 0 0 0 -4,-1.2 5,-2.9 2,-0.2 3,-0.4 0.911 109.6 47.5 -73.4 -44.6 61.9 4.8 49.9 190 189 A V H ><5S+ 0 0 65 -4,-2.1 3,-1.6 1,-0.2 -2,-0.2 0.869 106.9 57.7 -65.4 -36.3 65.2 2.9 50.2 191 190 A E H 3<5S+ 0 0 138 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.799 107.3 48.9 -64.8 -27.8 65.3 3.4 53.9 192 191 A N T 3<5S- 0 0 66 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.317 131.7 -92.2 -94.9 10.0 61.9 1.7 54.1 193 192 A G T < 5 + 0 0 40 -3,-1.6 -3,-0.2 1,-0.3 2,-0.2 0.512 65.8 160.4 98.2 5.4 63.2 -1.2 51.9 194 193 A C < - 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0 0 2 -5,-3.0 -1,-0.3 -6,-0.2 -44,-0.1 -0.674 23.8-168.7 -79.0 123.3 23.6 20.7 0.1 561 572 A K + 0 0 65 -2,-0.5 42,-2.2 -46,-0.2 2,-0.4 0.534 67.7 41.9 -89.3 -10.0 25.7 23.7 -0.9 562 573 A I E - o 0 603G 0 -47,-0.5 -45,-2.8 40,-0.2 2,-0.4 -0.997 60.0-174.4-143.0 135.0 28.1 23.7 2.0 563 574 A V E -no 517 604G 0 40,-2.3 42,-2.6 -2,-0.4 2,-0.4 -0.996 10.6-153.8-132.8 128.8 29.9 20.8 3.8 564 575 A Q E -no 518 605G 0 -47,-3.0 -45,-3.1 -2,-0.4 2,-0.5 -0.850 5.1-165.4-103.1 136.3 32.0 21.1 6.9 565 576 A I E -no 519 606G 0 40,-3.2 42,-1.0 -2,-0.4 2,-0.5 -0.899 7.2-155.7-125.7 102.6 34.8 18.6 7.6 566 577 A D E +no 520 607G 10 -47,-2.8 -45,-3.3 -2,-0.5 -42,-0.2 -0.647 18.0 170.9 -78.6 120.5 36.2 18.6 11.2 567 578 A E > + 0 0 0 40,-1.2 3,-1.8 -2,-0.5 4,-0.3 -0.552 11.1 158.1-129.3 66.2 39.7 17.2 11.4 568 579 A P T >> S+ 0 0 20 0, 0.0 4,-1.2 0, 0.0 3,-0.6 0.788 73.7 65.1 -60.4 -24.1 41.0 17.9 14.9 569 580 A A H 3> S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.606 71.4 97.1 -74.4 -11.6 43.5 15.1 14.4 570 581 A F H <4 S+ 0 0 0 -3,-1.8 -1,-0.2 1,-0.2 18,-0.1 0.917 108.4 10.3 -42.3 -56.1 45.3 17.0 11.7 571 582 A R H X4 S+ 0 0 79 -3,-0.6 3,-1.6 -4,-0.3 -1,-0.2 0.806 124.4 66.2 -94.3 -33.4 47.8 18.2 14.2 572 583 A E H 3< S+ 0 0 61 -4,-1.2 -2,-0.2 1,-0.3 -3,-0.2 0.813 103.8 45.1 -59.9 -33.1 46.9 16.0 17.2 573 584 A K T 3< S+ 0 0 36 -4,-2.8 -1,-0.3 -5,-0.1 -2,-0.1 0.410 86.9 122.7 -91.1 3.0 48.0 12.8 15.4 574 585 A A S < S- 0 0 4 -3,-1.6 7,-0.1 -5,-0.2 4,-0.1 -0.349 75.6 -91.0 -62.8 144.3 51.2 14.4 14.3 575 586 A P - 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