==== 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 09-MAY-07 2PUI . COMPND 2 MOLECULE: METHYLTHIORIBOSE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR S.-Y.KU . 735 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28338.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 538 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 9.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 26 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 83 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 335 45.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.6 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 3 0 2 0 2 0 5 1 1 1 0 3 2 2 0 0 0 2 0 0 0 2 2 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 1 2 6 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 ANTIPARALLEL BRIDGES PER LADDER . 2 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 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 6 A T 0 0 178 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 152.9 45.9 18.1 8.4 2 7 A P - 0 0 102 0, 0.0 82,-0.0 0, 0.0 0, 0.0 -0.362 360.0-170.4 -63.6 131.0 49.4 19.7 8.5 3 8 A L + 0 0 137 -2,-0.1 2,-0.3 2,-0.0 81,-0.0 0.436 44.3 114.6-108.0 -1.3 49.9 21.8 11.7 4 9 A Y + 0 0 63 2,-0.0 2,-0.3 82,-0.0 81,-0.2 -0.544 33.7 168.5 -70.8 131.8 53.2 23.6 10.9 5 10 A E - 0 0 54 -2,-0.3 2,-0.3 80,-0.1 -2,-0.0 -0.953 38.7-116.9-142.3 126.3 53.0 27.4 10.6 6 11 A T - 0 0 58 -2,-0.3 5,-0.1 1,-0.1 42,-0.1 -0.453 40.1-130.7 -61.2 120.8 56.0 29.7 10.4 7 12 A L - 0 0 26 -2,-0.3 2,-0.3 78,-0.2 -1,-0.1 -0.264 21.6-166.5 -71.1 156.5 55.7 32.0 13.5 8 13 A N > - 0 0 87 24,-0.0 4,-3.1 26,-0.0 5,-0.3 -0.792 44.4 -83.0-127.4-177.8 56.0 35.7 13.8 9 14 A E H > S+ 0 0 91 -2,-0.3 4,-1.5 1,-0.2 14,-0.1 0.832 129.6 38.8 -54.4 -43.5 56.5 38.1 16.8 10 15 A S H 4 S+ 0 0 74 2,-0.2 -1,-0.2 3,-0.2 3,-0.1 0.961 114.6 52.8 -69.1 -56.0 52.8 38.2 17.7 11 16 A S H 4 S+ 0 0 59 1,-0.2 -2,-0.2 2,-0.1 -1,-0.1 0.876 110.9 49.0 -47.8 -42.0 52.2 34.4 16.9 12 17 A A H < 0 0 14 -4,-3.1 -1,-0.2 32,-0.1 -2,-0.2 0.885 360.0 360.0 -65.9 -43.5 55.1 33.7 19.3 13 18 A V < 0 0 83 -4,-1.5 -3,-0.2 -5,-0.3 -2,-0.1 0.677 360.0 360.0 -89.6 360.0 53.7 35.9 21.9 14 ! 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 15 23 A K 0 0 162 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -25.0 48.9 29.5 25.9 16 24 A L - 0 0 84 64,-0.0 0, 0.0 1,-0.0 0, 0.0 0.507 360.0-121.0 -83.3 -6.3 51.8 27.6 27.5 17 25 A G 0 0 80 1,-0.1 -1,-0.0 0, 0.0 0, 0.0 0.758 360.0 360.0 72.7 26.8 51.3 29.4 30.8 18 26 A L 0 0 120 24,-0.0 -1,-0.1 0, 0.0 24,-0.1 0.089 360.0 360.0-107.8 360.0 54.8 30.9 31.0 19 ! 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 20 33 A L 0 0 199 0, 0.0 2,-0.3 0, 0.0 -7,-0.1 0.000 360.0 360.0 360.0 -23.0 54.6 41.6 26.9 21 34 A T - 0 0 95 16,-1.2 16,-2.2 -8,-0.1 2,-0.4 -0.909 360.0-162.2-124.5 150.1 57.0 42.4 24.0 22 35 A C E +A 36 0A 31 -2,-0.3 2,-0.4 14,-0.2 14,-0.2 -0.989 9.3 179.4-138.6 132.8 58.8 40.3 21.3 23 36 A Q E -A 35 0A 51 12,-1.9 12,-2.5 -2,-0.4 2,-0.4 -0.997 28.2-130.6-129.5 129.1 61.8 40.7 19.0 24 37 A E E +A 34 0A 61 -2,-0.4 10,-0.2 10,-0.2 -15,-0.0 -0.678 29.6 174.2 -73.7 126.2 63.2 38.1 16.5 25 38 A I + 0 0 90 8,-3.1 9,-0.1 -2,-0.4 -1,-0.1 0.163 19.9 143.4-123.5 14.8 66.9 38.1 17.2 26 39 A G - 0 0 20 7,-0.5 6,-0.1 1,-0.1 -2,-0.0 -0.367 35.8-161.1 -62.8 130.9 68.1 35.3 15.0 27 40 A D S S+ 0 0 110 -2,-0.1 -1,-0.1 5,-0.0 5,-0.0 0.959 76.4 52.0 -74.0 -54.9 71.5 35.8 13.3 28 41 A G S S- 0 0 58 1,-0.1 -2,-0.0 3,-0.0 0, 0.0 0.333 78.3-133.5 -62.1-163.3 71.0 33.1 10.6 29 42 A N S S+ 0 0 138 3,-0.1 3,-0.1 19,-0.1 -1,-0.1 0.400 94.6 66.4-138.3 -8.7 68.0 32.8 8.3 30 43 A L S S+ 0 0 66 1,-0.2 18,-2.3 17,-0.1 2,-0.4 0.761 106.3 45.2 -80.5 -29.7 67.1 29.1 8.5 31 44 A N E S- B 0 47A 23 16,-0.2 2,-0.4 2,-0.0 16,-0.2 -0.963 71.6-149.3-119.3 130.7 66.1 29.5 12.2 32 45 A Y E - B 0 46A 81 14,-2.6 14,-2.4 -2,-0.4 2,-0.5 -0.781 10.6-163.3 -87.7 139.9 64.0 32.2 13.8 33 46 A V E - B 0 45A 33 -2,-0.4 -8,-3.1 12,-0.2 2,-0.6 -0.968 4.6-161.7-126.6 111.9 64.8 33.0 17.4 34 47 A F E -AB 24 44A 2 10,-3.0 10,-2.4 -2,-0.5 2,-0.5 -0.862 2.4-159.2-101.1 115.9 62.1 35.0 19.3 35 48 A H E -AB 23 43A 39 -12,-2.5 -12,-1.9 -2,-0.6 2,-0.4 -0.832 11.1-170.0 -91.0 122.6 63.0 36.8 22.5 36 49 A I E AB 22 42A 28 6,-2.8 6,-2.1 -2,-0.5 -14,-0.2 -0.973 360.0 360.0-119.3 130.1 60.0 37.5 24.7 37 50 A Y 0 0 136 -16,-2.2 -16,-1.2 -2,-0.4 4,-0.3 -0.921 360.0 360.0-117.3 360.0 60.3 39.8 27.8 38 ! 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 39 55 A D 0 0 105 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 0.000 360.0 360.0 360.0 126.5 59.7 40.3 33.9 40 56 A R - 0 0 84 -4,-0.1 2,-0.3 1,-0.0 0, 0.0 -0.023 360.0-119.8 90.8 115.9 61.3 37.7 33.3 41 57 A A - 0 0 39 -4,-0.3 51,-0.5 -2,-0.2 2,-0.3 -0.874 19.1-173.7-138.3 165.7 62.3 36.4 29.8 42 58 A L E -B 36 0A 28 -6,-2.1 -6,-2.8 -2,-0.3 2,-0.4 -0.991 14.8-139.2-158.0 149.4 62.0 33.5 27.3 43 59 A I E -BC 35 90A 14 47,-2.3 47,-2.5 -2,-0.3 2,-0.5 -0.969 9.0-169.9-120.6 135.4 63.3 32.2 24.0 44 60 A I E -BC 34 89A 19 -10,-2.4 -10,-3.0 -2,-0.4 2,-0.4 -0.955 9.5-169.9-122.5 110.4 61.3 30.5 21.2 45 61 A K E -BC 33 88A 19 43,-2.7 43,-2.5 -2,-0.5 2,-0.3 -0.799 6.4-177.3 -98.6 139.8 63.3 29.0 18.4 46 62 A Q E -BC 32 87A 1 -14,-2.4 -14,-2.6 -2,-0.4 41,-0.2 -0.992 22.9-126.4-142.5 135.0 61.6 27.7 15.3 47 63 A A E -B 31 0A 1 39,-1.9 -16,-0.2 -2,-0.3 7,-0.1 -0.525 17.5-149.2 -75.8 140.5 62.9 26.0 12.1 48 64 A V 0 0 28 -18,-2.3 4,-0.1 -2,-0.2 -19,-0.1 -0.914 360.0 360.0-109.6 135.5 62.0 27.5 8.6 49 65 A P 0 0 93 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.035 360.0 360.0 -75.2 360.0 61.6 24.9 5.8 50 ! 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 51 75 A P 0 0 162 0, 0.0 2,-0.3 0, 0.0 -21,-0.0 0.000 360.0 360.0 360.0 118.0 65.9 23.5 1.6 52 76 A L - 0 0 23 -4,-0.1 4,-0.0 -22,-0.1 97,-0.0 -0.906 360.0-107.6-154.2 122.6 66.3 21.7 5.0 53 77 A T > - 0 0 68 -2,-0.3 3,-0.9 -4,-0.2 -5,-0.1 -0.092 17.9-131.2 -51.4 148.4 63.7 19.6 6.8 54 78 A I T > S+ 0 0 43 1,-0.2 3,-1.8 2,-0.1 4,-0.4 0.463 92.2 95.3 -78.9 -3.5 62.2 21.2 9.9 55 79 A D T >> + 0 0 63 1,-0.3 4,-1.7 2,-0.2 3,-1.0 0.738 64.8 78.2 -57.6 -24.3 62.9 17.7 11.5 56 80 A R H <> S+ 0 0 1 -3,-0.9 4,-2.7 1,-0.2 -1,-0.3 0.780 84.9 61.5 -56.1 -29.6 66.1 19.3 12.8 57 81 A A H <> S+ 0 0 4 -3,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.809 101.4 51.1 -68.7 -34.0 64.1 21.1 15.5 58 82 A R H <> S+ 0 0 62 -3,-1.0 4,-2.2 -4,-0.4 5,-0.2 0.934 112.1 47.1 -65.5 -48.4 63.0 17.7 16.9 59 83 A I H X S+ 0 0 0 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.936 113.0 49.7 -54.3 -49.9 66.7 16.6 17.0 60 84 A E H X S+ 0 0 3 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.913 112.6 44.5 -60.4 -51.2 67.7 19.9 18.6 61 85 A S H X S+ 0 0 3 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.923 116.1 47.4 -56.1 -51.1 65.1 19.8 21.4 62 86 A S H X S+ 0 0 49 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.889 111.6 50.6 -61.8 -41.1 65.8 16.2 22.1 63 87 A A H X S+ 0 0 0 -4,-2.8 4,-2.8 -5,-0.2 -2,-0.2 0.920 110.8 49.2 -61.9 -45.4 69.5 16.7 22.2 64 88 A L H X S+ 0 0 2 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.892 111.2 49.0 -60.5 -45.3 69.2 19.7 24.6 65 89 A I H X S+ 0 0 74 -4,-2.3 4,-1.0 2,-0.2 -1,-0.2 0.915 112.9 48.3 -61.0 -46.3 67.0 17.7 27.0 66 90 A R H >< S+ 0 0 36 -4,-2.2 3,-0.8 2,-0.2 4,-0.5 0.935 111.7 47.9 -57.5 -51.4 69.5 14.7 26.9 67 91 A Q H >X S+ 0 0 16 -4,-2.8 4,-2.9 1,-0.2 3,-1.7 0.910 106.6 60.0 -55.4 -43.5 72.5 17.0 27.6 68 92 A G H 3< S+ 0 0 20 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.743 93.8 64.4 -57.6 -29.2 70.5 18.6 30.4 69 93 A E T << S+ 0 0 123 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.728 118.5 23.8 -65.7 -22.3 70.2 15.2 32.2 70 94 A H T <4 S+ 0 0 52 -3,-1.7 -2,-0.2 -4,-0.5 -1,-0.1 0.727 140.6 20.0-113.9 -36.3 74.0 15.1 32.7 71 95 A V >< + 0 0 0 -4,-2.9 3,-2.8 -5,-0.1 4,-0.2 -0.411 63.9 159.7-133.3 58.6 75.1 18.8 32.5 72 96 A P G > S+ 0 0 85 0, 0.0 3,-0.5 0, 0.0 -4,-0.1 0.710 76.9 58.7 -61.0 -16.5 72.0 20.9 33.3 73 97 A H G 3 S+ 0 0 88 1,-0.2 149,-0.3 -3,-0.1 -5,-0.1 0.535 103.8 51.4 -85.7 -8.7 74.3 23.8 34.2 74 98 A L G < S+ 0 0 3 -3,-2.8 150,-3.0 -7,-0.1 -1,-0.2 0.220 108.5 49.5-114.4 12.1 76.0 23.9 30.8 75 99 A V S < S- 0 0 3 -3,-0.5 150,-0.1 148,-0.3 2,-0.1 -0.985 90.0 -97.2-145.6 150.5 72.9 24.0 28.6 76 100 A P - 0 0 3 0, 0.0 2,-0.2 0, 0.0 -8,-0.1 -0.435 44.1-107.5 -67.7 147.2 69.7 26.1 28.5 77 101 A R - 0 0 44 -2,-0.1 14,-2.7 15,-0.1 2,-0.6 -0.525 26.5-140.7 -67.8 138.9 66.6 24.7 30.2 78 102 A V E +D 90 0A 35 12,-0.2 12,-0.3 -2,-0.2 3,-0.1 -0.937 20.3 179.9-106.4 115.1 64.0 23.6 27.7 79 103 A F E - 0 0 124 10,-2.0 2,-0.3 -2,-0.6 11,-0.2 0.761 67.9 -5.7 -84.4 -27.5 60.5 24.4 29.0 80 104 A Y E -D 89 0A 112 9,-1.5 9,-3.4 2,-0.0 2,-0.3 -0.963 58.4-169.2-166.2 146.0 58.5 23.1 26.0 81 105 A S E -D 88 0A 48 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.988 2.0-168.1-143.7 153.8 59.1 21.5 22.6 82 106 A D E >> -D 87 0A 53 5,-2.3 5,-2.6 -2,-0.3 4,-0.5 -0.948 9.0-163.3-146.8 120.7 56.8 20.7 19.6 83 107 A T T 45S+ 0 0 79 -2,-0.3 3,-0.3 3,-0.2 -25,-0.2 0.918 91.2 47.2 -69.4 -52.4 57.8 18.6 16.5 84 108 A E T 45S+ 0 0 48 1,-0.3 -1,-0.2 2,-0.1 -30,-0.1 0.856 119.7 41.1 -60.8 -38.2 55.0 19.5 14.1 85 109 A M T 45S- 0 0 40 -81,-0.2 -1,-0.3 2,-0.1 -2,-0.2 0.603 104.9-135.0 -82.1 -15.7 55.6 23.2 14.8 86 110 A A T <5 + 0 0 0 -4,-0.5 -39,-1.9 -3,-0.3 2,-0.4 0.920 53.3 150.6 56.8 50.4 59.3 22.7 14.9 87 111 A V E < -CD 46 82A 8 -5,-2.6 -5,-2.3 -41,-0.2 2,-0.4 -0.899 35.9-171.5-120.8 134.4 59.6 24.7 18.0 88 112 A T E -CD 45 81A 2 -43,-2.5 -43,-2.7 -2,-0.4 2,-0.6 -0.982 10.2-160.7-122.8 118.6 61.9 24.7 21.0 89 113 A V E +CD 44 80A 15 -9,-3.4 -10,-2.0 -2,-0.4 -9,-1.5 -0.897 29.9 159.3-100.2 119.6 61.0 26.9 24.0 90 114 A M E -CD 43 78A 15 -47,-2.5 -47,-2.3 -2,-0.6 -12,-0.2 -0.832 41.1 -66.4-139.7 168.7 64.0 27.5 26.2 91 115 A E - 0 0 62 -14,-2.7 2,-0.4 -2,-0.3 -49,-0.2 -0.243 50.1-116.1 -54.4 134.0 65.9 29.6 28.8 92 116 A D + 0 0 31 -51,-0.5 3,-0.1 1,-0.1 -1,-0.1 -0.649 33.4 174.8 -74.3 125.6 66.9 33.2 27.9 93 117 A L > + 0 0 7 -2,-0.4 3,-1.6 1,-0.1 -1,-0.1 -0.028 38.0 122.1-121.0 30.4 70.7 33.6 27.9 94 118 A S T 3 + 0 0 60 1,-0.3 -1,-0.1 122,-0.0 -2,-0.0 0.538 65.0 70.3 -69.7 -11.4 70.9 37.2 26.5 95 119 A H T 3 S+ 0 0 114 -3,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.437 97.3 66.8 -81.6 -3.5 72.8 38.3 29.7 96 120 A L S < S- 0 0 14 -3,-1.6 2,-0.4 122,-0.1 122,-0.2 -0.703 82.1-126.7-111.1 168.0 75.7 36.2 28.2 97 121 A K E -E 217 0B 79 120,-2.5 120,-3.4 -2,-0.2 2,-0.1 -0.912 28.8-102.6-117.0 141.2 77.8 36.8 25.1 98 122 A I E > -E 216 0B 49 -2,-0.4 4,-2.5 118,-0.2 118,-0.3 -0.434 35.7-130.8 -57.8 131.7 78.4 34.4 22.2 99 123 A A H > S+ 0 0 0 116,-3.0 4,-3.0 113,-0.5 5,-0.2 0.867 102.9 54.9 -63.9 -37.7 81.9 33.1 22.9 100 124 A R H > S+ 0 0 23 112,-1.6 4,-2.0 115,-0.3 -1,-0.2 0.944 112.2 45.3 -58.1 -48.3 83.3 33.7 19.4 101 125 A K H > S+ 0 0 120 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.935 114.2 48.3 -58.3 -51.4 82.2 37.4 19.6 102 126 A G H <>S+ 0 0 0 -4,-2.5 5,-2.5 1,-0.2 4,-0.3 0.913 111.1 50.0 -56.8 -46.0 83.6 37.8 23.2 103 127 A L H ><5S+ 0 0 1 -4,-3.0 3,-0.9 1,-0.2 -1,-0.2 0.869 109.5 51.1 -63.2 -38.0 87.0 36.2 22.2 104 128 A I H 3<5S+ 0 0 66 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.835 106.7 54.9 -66.1 -34.5 87.3 38.5 19.2 105 129 A E T 3<5S- 0 0 97 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.490 128.6-100.3 -75.5 -6.3 86.7 41.5 21.5 106 130 A G T < 5S+ 0 0 41 -3,-0.9 -3,-0.2 1,-0.3 2,-0.1 0.489 72.5 146.6 97.8 4.1 89.5 40.3 23.7 107 131 A E < - 0 0 97 -5,-2.5 -1,-0.3 -6,-0.2 -2,-0.0 -0.475 32.2-161.8 -64.0 142.7 87.6 38.5 26.5 108 132 A N - 0 0 69 -2,-0.1 -1,-0.1 152,-0.0 4,-0.1 0.631 11.9-150.9-104.4 -15.9 89.6 35.5 27.8 109 133 A Y > - 0 0 8 1,-0.1 3,-1.6 2,-0.1 4,-0.4 0.919 6.5-155.5 38.5 81.8 86.8 33.5 29.6 110 134 A P T 3 S+ 0 0 72 0, 0.0 4,-0.2 0, 0.0 3,-0.2 0.744 88.0 39.4 -59.6 -27.9 88.9 31.8 32.3 111 135 A H T 3> S+ 0 0 52 108,-0.5 4,-2.8 107,-0.2 5,-0.3 0.467 83.7 103.4-100.3 -3.7 86.6 28.9 32.9 112 136 A L H <> S+ 0 0 1 -3,-1.6 4,-2.7 1,-0.2 5,-0.2 0.877 85.9 42.3 -45.9 -50.4 85.5 28.3 29.2 113 137 A S H > S+ 0 0 3 -4,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.830 112.3 51.4 -75.2 -34.7 87.7 25.3 28.8 114 138 A Q H > S+ 0 0 84 -4,-0.2 4,-2.0 -3,-0.2 -1,-0.2 0.943 115.5 44.7 -59.1 -49.0 87.0 23.7 32.2 115 139 A H H X S+ 0 0 35 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.934 116.3 43.2 -65.0 -48.2 83.3 24.0 31.4 116 140 A I H X S+ 0 0 0 -4,-2.7 4,-3.0 -5,-0.3 -1,-0.2 0.889 111.8 55.5 -64.6 -40.0 83.4 22.8 27.8 117 141 A G H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.890 110.6 45.3 -57.9 -42.6 85.8 19.9 28.8 118 142 A E H X S+ 0 0 39 -4,-2.0 4,-2.5 2,-0.2 5,-0.4 0.932 112.4 50.9 -67.0 -47.5 83.2 18.8 31.4 119 143 A F H X S+ 0 0 1 -4,-2.5 4,-2.3 1,-0.2 5,-0.4 0.929 114.1 45.1 -51.6 -50.1 80.4 19.2 28.9 120 144 A L H X S+ 0 0 0 -4,-3.0 4,-2.3 1,-0.2 5,-0.4 0.935 113.6 48.7 -63.6 -48.9 82.3 17.1 26.3 121 145 A G H X S+ 0 0 0 -4,-2.5 4,-1.5 -5,-0.2 -1,-0.2 0.875 118.9 37.0 -60.1 -44.2 83.4 14.4 28.8 122 146 A K H X S+ 0 0 66 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.959 119.1 45.4 -78.1 -51.3 79.9 13.8 30.3 123 147 A T H X S+ 0 0 9 -4,-2.3 4,-0.9 -5,-0.4 82,-0.3 0.938 118.0 44.6 -55.7 -46.6 77.8 14.2 27.1 124 148 A L H < S+ 0 0 0 -4,-2.3 -1,-0.2 -5,-0.4 3,-0.2 0.882 117.2 44.5 -74.8 -34.0 80.1 12.0 25.1 125 149 A F H >< S+ 0 0 0 -4,-1.5 3,-1.5 -5,-0.4 6,-0.6 0.938 108.9 53.3 -68.5 -45.3 80.5 9.3 27.7 126 150 A Y H 3< S+ 0 0 49 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.604 107.4 48.6 -80.6 -8.6 76.9 8.9 28.8 127 151 A S T 3< S+ 0 0 6 -4,-0.9 -1,-0.3 -5,-0.2 -2,-0.1 0.260 97.3 95.0-104.4 9.4 75.3 8.3 25.4 128 152 A S S <> S- 0 0 0 -3,-1.5 4,-2.4 76,-0.1 3,-0.4 -0.374 90.8-104.8 -95.0 172.3 77.9 5.7 24.4 129 153 A D T 4 S+ 0 0 16 74,-0.7 156,-0.2 1,-0.2 75,-0.1 0.708 119.2 65.9 -67.6 -21.5 77.9 1.8 24.6 130 154 A Y T 4 S+ 0 0 16 1,-0.2 155,-3.0 -5,-0.2 156,-0.5 0.925 116.2 25.5 -61.8 -41.5 80.3 2.3 27.5 131 155 A A T 4 S+ 0 0 14 -6,-0.6 2,-0.3 -3,-0.4 -2,-0.2 0.713 120.0 56.4 -96.4 -30.3 77.5 3.9 29.5 132 156 A L S < S- 0 0 31 -4,-2.4 153,-0.1 1,-0.0 -5,-0.1 -0.754 87.4-101.2-111.4 154.1 74.3 2.5 28.0 133 157 A E > - 0 0 132 -2,-0.3 4,-2.7 1,-0.1 3,-0.4 -0.520 39.2-125.0 -62.8 135.3 72.9 -1.0 27.3 134 158 A P H > S+ 0 0 33 0, 0.0 4,-2.4 0, 0.0 -1,-0.1 0.836 110.4 56.0 -58.3 -33.3 73.7 -1.6 23.7 135 159 A K H > S+ 0 0 92 2,-0.2 4,-0.8 1,-0.2 385,-0.1 0.878 110.7 44.6 -65.8 -40.0 70.0 -2.4 23.0 136 160 A V H >> S+ 0 0 60 -3,-0.4 4,-1.7 2,-0.2 3,-1.4 0.974 113.0 50.9 -62.3 -55.1 69.0 1.1 24.5 137 161 A K H 3X S+ 0 0 4 -4,-2.7 4,-2.2 1,-0.3 -2,-0.2 0.840 103.7 58.7 -53.1 -40.3 71.9 2.8 22.5 138 162 A K H 3X S+ 0 0 18 -4,-2.4 4,-1.3 -5,-0.2 -1,-0.3 0.804 106.3 49.1 -61.2 -30.4 70.7 1.2 19.2 139 163 A Q H < S+ 0 0 62 -4,-1.3 3,-1.4 1,-0.2 -2,-0.2 0.938 113.2 49.8 -59.0 -50.9 67.5 5.6 15.3 143 167 A Q H 3< S+ 0 0 93 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.842 115.9 42.8 -58.8 -36.5 66.0 8.6 17.1 144 168 A F T 3< S+ 0 0 7 -4,-2.2 2,-0.3 -5,-0.2 -1,-0.3 0.252 75.7 133.4-100.2 13.4 69.0 10.8 16.5 145 169 A T < - 0 0 18 -3,-1.4 86,-0.1 -4,-0.3 85,-0.1 -0.511 31.5-176.0 -67.6 128.9 69.7 9.9 12.8 146 170 A N > + 0 0 6 -2,-0.3 4,-2.6 1,-0.1 5,-0.3 -0.601 11.7 167.6-130.8 63.0 70.2 13.2 11.1 147 171 A P H > S+ 0 0 29 0, 0.0 4,-1.8 0, 0.0 -1,-0.1 0.837 75.3 43.1 -55.1 -44.9 70.7 12.6 7.4 148 172 A E H > S+ 0 0 49 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.865 118.1 43.3 -71.7 -39.6 70.3 16.1 6.0 149 173 A L H > S+ 0 0 3 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.832 113.8 51.7 -77.4 -34.2 72.4 17.9 8.7 150 174 A C H X S+ 0 0 1 -4,-2.6 4,-3.3 2,-0.2 5,-0.2 0.895 105.6 57.0 -60.9 -41.9 75.0 15.1 8.5 151 175 A D H X S+ 0 0 30 -4,-1.8 4,-2.1 -5,-0.3 5,-0.3 0.921 102.8 54.1 -56.9 -44.1 75.0 15.7 4.7 152 176 A I H X S+ 0 0 49 -4,-1.6 4,-3.0 1,-0.2 5,-0.3 0.945 115.3 39.4 -51.7 -51.1 75.9 19.4 5.3 153 177 A T H X>S+ 0 0 8 -4,-1.5 4,-1.9 2,-0.2 5,-1.4 0.921 109.8 57.1 -68.8 -49.2 78.9 18.3 7.4 154 178 A E H <5S+ 0 0 3 -4,-3.3 -1,-0.2 1,-0.2 -2,-0.2 0.876 119.3 35.1 -49.6 -39.1 80.0 15.4 5.3 155 179 A R H X>S+ 0 0 138 -4,-2.1 5,-2.9 -5,-0.2 4,-1.5 0.959 122.7 39.1 -79.2 -56.5 80.3 17.9 2.3 156 180 A L H <5S+ 0 0 20 -4,-3.0 -3,-0.2 -5,-0.3 -2,-0.2 0.900 127.6 26.5 -72.7 -45.0 81.5 21.1 3.9 157 181 A V T <5S+ 0 0 1 -4,-1.9 159,-0.2 -5,-0.3 -3,-0.2 0.881 133.4 30.0 -84.6 -33.7 84.0 19.9 6.5 158 182 A F T 4<5S+ 0 0 6 -4,-1.5 3,-1.6 -6,-0.3 4,-0.2 0.741 107.5 56.7-126.8 -63.6 84.9 16.9 1.1 160 184 A D G > XS+ 0 0 12 -5,-2.9 3,-1.5 1,-0.3 5,-0.7 0.797 100.8 56.4 -58.3 -42.8 84.5 20.3 -0.6 161 185 A P G 3 5S+ 0 0 1 0, 0.0 -1,-0.3 0, 0.0 21,-0.1 0.710 103.2 58.5 -61.7 -18.0 87.6 22.2 0.7 162 186 A F G < 5S+ 0 0 0 -3,-1.6 2,-0.3 19,-0.1 -2,-0.2 0.367 110.4 38.5 -94.4 3.8 89.8 19.4 -0.7 163 187 A F T < 5S- 0 0 32 -3,-1.5 2,-2.1 -4,-0.2 5,-0.1 -0.905 98.3 -89.3-143.7 168.2 88.7 19.7 -4.3 164 188 A D T 5 + 0 0 113 -2,-0.3 2,-0.3 18,-0.1 -4,-0.1 -0.557 68.2 158.0 -81.8 75.1 87.8 22.4 -6.7 165 189 A H > < - 0 0 57 -2,-2.1 3,-1.6 -5,-0.7 -2,-0.1 -0.782 51.8-119.4-107.1 151.0 84.1 22.4 -5.7 166 190 A D T 3 S+ 0 0 158 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.664 105.0 66.1 -66.7 -18.1 81.6 25.2 -6.2 167 191 A T T 3 S+ 0 0 35 2,-0.0 -1,-0.3 -7,-0.0 -3,-0.0 0.725 78.5 103.2 -74.6 -21.6 80.8 25.7 -2.5 168 192 A N < - 0 0 21 -3,-1.6 2,-0.3 -8,-0.2 152,-0.3 -0.215 50.2-170.2 -63.4 154.0 84.4 26.9 -1.6 169 193 A D + 0 0 91 150,-2.2 2,-0.3 151,-0.2 -2,-0.0 -0.864 22.4 140.5-152.5 105.3 84.9 30.6 -1.1 170 194 A F - 0 0 23 -2,-0.3 149,-0.1 0, 0.0 5,-0.1 -0.994 52.4 -94.7-150.4 150.3 88.5 32.0 -0.8 171 195 A E > - 0 0 34 -2,-0.3 3,-1.3 1,-0.1 4,-0.3 -0.319 32.5-126.5 -62.1 146.0 90.6 35.0 -1.8 172 196 A E G > S+ 0 0 136 1,-0.3 3,-1.1 2,-0.2 -1,-0.1 0.752 108.4 71.0 -67.9 -23.6 92.6 34.5 -5.1 173 197 A E G 3 S+ 0 0 54 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.742 98.8 51.0 -61.6 -22.1 95.7 35.5 -3.2 174 198 A L G X> S+ 0 0 0 -3,-1.3 4,-2.1 1,-0.2 3,-1.3 0.584 80.7 99.0 -87.8 -15.0 95.3 32.1 -1.4 175 199 A R H <> S+ 0 0 79 -3,-1.1 4,-2.7 -4,-0.3 5,-0.2 0.816 76.9 56.0 -45.6 -45.3 94.9 30.1 -4.6 176 200 A P H 3> S+ 0 0 80 0, 0.0 4,-1.0 0, 0.0 -1,-0.3 0.888 113.6 40.9 -56.1 -37.3 98.6 28.9 -4.7 177 201 A F H <> S+ 0 0 56 -3,-1.3 4,-1.3 2,-0.2 -2,-0.2 0.833 113.7 52.3 -80.9 -35.8 98.2 27.4 -1.2 178 202 A V H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.893 109.0 50.8 -65.4 -42.0 94.7 26.0 -1.8 179 203 A E H X S+ 0 0 86 -4,-2.7 4,-1.8 -5,-0.2 -1,-0.2 0.813 103.3 59.1 -68.0 -30.9 96.0 24.3 -5.0 180 204 A K H < S+ 0 0 156 -4,-1.0 4,-0.3 -5,-0.2 -1,-0.2 0.873 108.5 46.8 -61.1 -38.8 98.9 22.8 -2.9 181 205 A L H >< S+ 0 0 8 -4,-1.3 3,-1.4 2,-0.2 -2,-0.2 0.936 109.7 51.4 -66.1 -49.3 96.2 21.2 -0.8 182 206 A W H 3< S+ 0 0 20 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.842 111.6 48.3 -57.4 -34.3 94.2 19.9 -3.8 183 207 A N T 3< S+ 0 0 129 -4,-1.8 2,-1.0 -5,-0.1 -1,-0.3 0.506 86.1 102.5 -87.0 -4.9 97.3 18.3 -5.2 184 208 A N <> - 0 0 40 -3,-1.4 4,-1.3 -4,-0.3 5,-0.1 -0.707 46.4-180.0 -85.9 99.0 98.2 16.6 -1.9 185 209 A D H > S+ 0 0 86 -2,-1.0 4,-2.4 1,-0.2 -1,-0.2 0.882 76.2 52.1 -66.1 -41.8 97.2 12.9 -2.3 186 210 A S H > S+ 0 0 65 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.803 109.7 46.4 -75.3 -32.1 98.3 11.8 1.2 187 211 A V H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.1 -1,-0.2 0.853 113.0 51.5 -73.0 -35.2 96.5 14.4 3.2 188 212 A K H X S+ 0 0 18 -4,-1.3 4,-2.1 2,-0.2 -2,-0.2 0.893 105.3 54.8 -69.0 -42.2 93.4 13.8 1.2 189 213 A I H X S+ 0 0 13 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.903 110.9 47.6 -49.8 -46.2 93.6 10.0 1.8 190 214 A E H X S+ 0 0 38 -4,-1.2 4,-2.2 2,-0.2 -2,-0.2 0.897 108.9 51.3 -67.5 -43.5 93.7 10.9 5.5 191 215 A A H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.812 107.9 55.0 -64.3 -29.6 90.7 13.3 5.2 192 216 A A H X S+ 0 0 2 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.878 107.5 48.8 -65.2 -41.2 88.9 10.4 3.5 193 217 A K H X S+ 0 0 57 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.888 111.9 48.3 -66.1 -42.7 89.5 8.1 6.5 194 218 A L H X S+ 0 0 1 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.905 113.0 48.7 -61.9 -44.0 88.3 10.8 8.9 195 219 A K H X S+ 0 0 32 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.918 109.3 52.0 -61.4 -48.1 85.2 11.3 6.7 196 220 A K H X S+ 0 0 37 -4,-2.8 4,-1.4 2,-0.2 5,-0.3 0.907 109.8 49.4 -54.6 -46.0 84.6 7.5 6.6 197 221 A S H >X S+ 0 0 7 -4,-2.4 4,-2.8 1,-0.2 3,-0.6 0.951 110.4 51.4 -59.8 -41.8 84.8 7.5 10.4 198 222 A F H 3< S+ 0 0 1 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.886 113.8 44.4 -59.2 -40.9 82.3 10.4 10.5 199 223 A L H 3< S+ 0 0 27 -4,-2.5 -1,-0.2 1,-0.1 -2,-0.2 0.692 129.3 21.3 -70.6 -26.5 80.0 8.4 8.2 200 224 A T H << S+ 0 0 8 -4,-1.4 374,-3.1 -3,-0.6 2,-1.5 0.686 90.1 93.6-125.4 -29.5 80.2 5.1 10.0 201 225 A S B < -G 573 0C 10 -4,-2.8 2,-1.9 -5,-0.3 3,-0.3 -0.586 44.9-177.2 -83.0 87.1 81.4 5.3 13.7 202 226 A A + 0 0 13 370,-3.2 31,-0.2 -2,-1.5 -1,-0.1 -0.459 31.0 138.5 -78.7 67.4 78.2 5.4 15.7 203 227 A E - 0 0 8 -2,-1.9 -74,-0.7 1,-0.2 2,-0.3 0.868 64.5 -18.8 -87.5 -43.0 80.0 5.8 19.0 204 228 A T E S-H 233 0D 0 29,-1.8 29,-2.2 -3,-0.3 2,-0.8 -0.959 73.9 -81.7-149.1 175.4 77.9 8.4 20.9 205 229 A L E -H 232 0D 13 -2,-0.3 27,-0.2 -82,-0.3 2,-0.2 -0.740 54.9-168.0 -79.9 109.4 75.4 11.2 20.5 206 230 A I E -H 231 0D 2 25,-2.6 25,-0.7 -2,-0.8 29,-0.1 -0.527 32.0-127.3 -98.9 166.3 77.5 14.2 19.5 207 231 A H - 0 0 1 23,-0.2 22,-0.5 -2,-0.2 -1,-0.1 0.886 34.3-157.7 -74.3 -45.4 76.6 17.9 19.3 208 232 A G S S+ 0 0 0 20,-0.1 -2,-0.0 22,-0.1 -55,-0.0 0.403 76.7 45.6 85.9 -1.8 77.9 18.0 15.7 209 233 A D + 0 0 17 2,-0.1 2,-1.9 5,-0.1 19,-0.1 -0.069 63.8 155.0-159.7 44.7 78.6 21.8 15.4 210 234 A L + 0 0 0 3,-0.1 35,-0.2 2,-0.1 2,-0.1 -0.364 22.9 138.4 -88.7 63.5 80.4 22.7 18.7 211 235 A H S > S- 0 0 24 -2,-1.9 3,-1.9 34,-0.1 31,-0.1 -0.413 72.1 -91.2 -91.7 176.6 82.3 25.8 17.5 212 236 A T G > S+ 0 0 0 1,-0.3 -112,-1.6 2,-0.2 3,-0.7 0.660 124.3 62.3 -69.4 -17.5 82.7 29.0 19.5 213 237 A G G 3 S+ 0 0 20 1,-0.2 -1,-0.3 -114,-0.2 -3,-0.1 0.516 96.3 61.3 -80.5 -8.2 79.6 30.5 18.0 214 238 A S G < S+ 0 0 0 -3,-1.9 11,-2.5 -5,-0.1 2,-0.4 -0.005 95.0 79.4-101.3 23.8 77.6 27.7 19.6 215 239 A I E < - 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