==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 20-JUL-10 3O16 . COMPND 2 MOLECULE: THIAMINE-PHOSPHATE PYROPHOSPHORYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR K.M.MCCULLOCH,J.W.HANES,S.ABDELWAHED,N.MAHANTA,A.HAZRA,K.ISH . 208 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10017.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 153 73.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 16.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 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 . 12 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 35.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.9 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 1 1 0 3 1 0 1 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 4 3 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 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 15 A T 0 0 160 0, 0.0 3,-0.1 0, 0.0 109,-0.1 0.000 360.0 360.0 360.0 173.0 35.1 39.5 -4.4 2 16 A R - 0 0 95 1,-0.1 109,-0.1 107,-0.0 110,-0.1 -0.210 360.0 -85.4 -61.3 156.9 31.7 38.6 -2.9 3 17 A I - 0 0 36 107,-0.3 2,-0.1 1,-0.1 -1,-0.1 -0.307 51.6-104.4 -62.2 149.3 31.3 38.7 0.9 4 18 A S > - 0 0 63 1,-0.1 4,-2.5 -3,-0.1 5,-0.2 -0.481 19.8-123.2 -76.4 149.5 32.4 35.4 2.5 5 19 A R H > S+ 0 0 93 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.869 112.5 55.5 -58.2 -36.6 29.7 33.1 3.8 6 20 A E H > S+ 0 0 145 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.935 110.5 41.5 -63.5 -49.4 31.3 33.3 7.2 7 21 A M H > S+ 0 0 104 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.868 111.5 57.3 -68.4 -35.2 31.1 37.1 7.5 8 22 A M H X S+ 0 0 0 -4,-2.5 4,-1.5 1,-0.2 -2,-0.2 0.942 105.5 50.3 -60.3 -46.9 27.6 37.2 5.9 9 23 A K H < S+ 0 0 64 -4,-2.1 4,-0.5 1,-0.2 -1,-0.2 0.874 109.8 50.6 -59.1 -39.4 26.2 34.9 8.7 10 24 A E H >< S+ 0 0 110 -4,-1.4 3,-1.0 1,-0.2 4,-0.3 0.903 107.5 54.0 -66.4 -39.7 27.7 37.1 11.4 11 25 A L H 3< S+ 0 0 29 -4,-2.1 3,-0.4 1,-0.2 -1,-0.2 0.803 101.8 59.2 -64.4 -30.4 26.2 40.2 9.8 12 26 A L T >< S+ 0 0 0 -4,-1.5 3,-0.7 1,-0.2 169,-0.4 0.618 74.5 101.2 -75.8 -13.4 22.7 38.7 9.9 13 27 A S T < S+ 0 0 8 -3,-1.0 168,-2.5 -4,-0.5 2,-0.5 0.853 101.3 7.8 -36.1 -65.6 22.6 38.2 13.7 14 28 A V E 3 S-a 181 0A 0 -3,-0.4 26,-1.7 -4,-0.3 27,-1.3 -0.845 79.4-177.0-127.4 90.7 20.4 41.2 14.5 15 29 A Y E < -ab 182 41A 2 166,-2.6 168,-1.5 -3,-0.7 2,-0.4 -0.786 9.5-159.9 -95.5 96.5 19.2 42.7 11.2 16 30 A F E -ab 183 42A 1 25,-1.9 27,-2.4 -2,-0.9 2,-0.4 -0.632 6.2-168.6 -81.7 128.6 17.2 45.8 11.9 17 31 A I E + b 0 43A 5 166,-2.6 2,-0.3 -2,-0.4 171,-0.2 -0.960 17.5 155.9-118.0 132.4 14.9 46.9 9.1 18 32 A M E - b 0 44A 0 25,-2.3 27,-2.0 -2,-0.4 2,-0.3 -0.983 26.0-176.1-162.6 150.6 13.2 50.3 9.1 19 33 A G > - 0 0 0 -2,-0.3 3,-2.2 25,-0.2 27,-0.2 -0.875 50.2 -98.1-133.3 163.8 11.6 53.2 7.2 20 34 A S G > S+ 0 0 19 -2,-0.3 3,-1.0 1,-0.3 26,-0.1 0.771 121.5 61.4 -56.7 -26.9 10.3 56.5 8.6 21 35 A N G 3 S+ 0 0 55 1,-0.2 -1,-0.3 26,-0.2 28,-0.1 0.385 88.8 72.3 -83.7 7.2 6.8 55.1 8.7 22 36 A N G < S+ 0 0 24 -3,-2.2 2,-0.3 1,-0.1 -1,-0.2 0.338 100.2 42.1-100.6 4.3 7.8 52.4 11.2 23 37 A T < - 0 0 20 -3,-1.0 166,-0.1 2,-0.1 -1,-0.1 -0.994 58.0-151.7-152.1 144.3 8.2 54.8 14.1 24 38 A K S S+ 0 0 205 -2,-0.3 2,-0.1 164,-0.2 165,-0.1 0.479 86.2 70.5 -91.1 -4.7 6.3 57.7 15.6 25 39 A A S S- 0 0 60 163,-0.3 -2,-0.1 1,-0.1 3,-0.0 -0.225 112.1 -55.0 -95.9-170.3 9.6 59.1 17.0 26 40 A D > - 0 0 84 1,-0.1 4,-2.2 -2,-0.1 5,-0.2 -0.592 47.8-149.3 -73.3 120.3 12.5 60.6 15.0 27 41 A P H > S+ 0 0 27 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.888 94.6 49.7 -55.9 -48.0 13.5 58.0 12.4 28 42 A V H > S+ 0 0 22 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.863 112.2 50.4 -61.9 -35.3 17.2 58.9 12.3 29 43 A T H > S+ 0 0 45 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.902 106.6 52.3 -70.2 -42.5 17.3 58.7 16.1 30 44 A V H X S+ 0 0 3 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.883 111.0 49.9 -61.4 -36.7 15.7 55.3 16.2 31 45 A V H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.919 110.2 48.6 -67.8 -43.9 18.3 54.1 13.8 32 46 A Q H X S+ 0 0 95 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.912 112.6 49.0 -62.6 -42.0 21.2 55.5 15.8 33 47 A K H X S+ 0 0 82 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.905 109.9 50.7 -64.2 -43.1 19.9 53.9 19.0 34 48 A A H X>S+ 0 0 0 -4,-2.1 5,-2.4 2,-0.2 4,-1.0 0.879 112.8 46.7 -62.1 -39.5 19.5 50.5 17.3 35 49 A L H <5S+ 0 0 15 -4,-2.1 3,-0.4 3,-0.2 -2,-0.2 0.905 112.5 49.9 -69.7 -40.6 23.0 50.7 16.0 36 50 A K H <5S+ 0 0 149 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.874 107.8 54.5 -65.5 -36.7 24.3 51.8 19.4 37 51 A G H <5S- 0 0 5 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.749 131.3 -85.7 -69.3 -25.0 22.4 49.0 21.1 38 52 A G T <5 + 0 0 16 -4,-1.0 -3,-0.2 -3,-0.4 -24,-0.1 0.558 63.3 162.3 132.5 10.9 24.1 46.4 18.9 39 53 A A < - 0 0 5 -5,-2.4 -1,-0.2 1,-0.1 -24,-0.2 -0.402 24.7-156.8 -59.8 136.0 22.2 45.9 15.6 40 54 A T S S+ 0 0 16 -26,-1.7 2,-0.3 1,-0.2 -25,-0.2 0.614 70.6 13.7 -92.0 -14.3 24.7 44.1 13.2 41 55 A L E -b 15 0A 0 -27,-1.3 -25,-1.9 32,-0.2 2,-0.4 -0.976 66.0-151.2-158.4 147.0 23.2 45.2 9.9 42 56 A Y E -bc 16 75A 1 32,-1.6 34,-2.9 -2,-0.3 2,-0.5 -0.984 0.4-157.7-130.2 138.6 20.6 47.7 8.8 43 57 A Q E -bc 17 76A 5 -27,-2.4 -25,-2.3 -2,-0.4 2,-0.8 -0.959 14.0-142.6-116.2 122.5 18.2 47.8 5.9 44 58 A F E +bc 18 77A 2 32,-3.5 34,-2.5 -2,-0.5 2,-0.5 -0.739 28.8 171.1 -81.8 109.5 16.8 51.1 4.6 45 59 A R + 0 0 73 -27,-2.0 2,-0.9 -2,-0.8 34,-0.1 -0.802 4.6 169.4-127.3 88.8 13.2 50.3 3.7 46 60 A E + 0 0 18 -2,-0.5 2,-0.2 32,-0.2 5,-0.1 -0.817 37.8 93.2-104.2 94.5 11.2 53.4 2.9 47 61 A K + 0 0 67 -2,-0.9 2,-0.2 2,-0.1 -26,-0.2 -0.856 36.1 70.0-158.8-167.3 7.9 52.3 1.4 48 62 A G S > S- 0 0 67 -2,-0.2 3,-0.5 3,-0.1 2,-0.5 -0.567 94.4 -10.3 84.4-147.8 4.2 51.5 2.0 49 63 A G T 3 S+ 0 0 60 1,-0.2 -2,-0.1 -2,-0.2 0, 0.0 -0.773 130.2 1.0 -96.6 131.3 1.7 54.2 2.9 50 64 A D T 3 S+ 0 0 153 -2,-0.5 -1,-0.2 1,-0.2 2,-0.2 0.877 87.7 156.3 66.0 39.6 2.8 57.7 3.8 51 65 A A < - 0 0 23 -3,-0.5 -1,-0.2 1,-0.1 6,-0.1 -0.554 52.1 -87.2 -90.2 161.0 6.5 56.9 3.3 52 66 A L - 0 0 60 -2,-0.2 2,-0.3 4,-0.1 -1,-0.1 -0.390 48.8-164.3 -67.8 146.1 9.0 59.7 2.5 53 67 A T >> - 0 0 111 -2,-0.1 4,-1.2 -3,-0.1 3,-0.9 -0.830 41.9 -10.3-127.9 167.0 9.4 60.6 -1.2 54 68 A G H >> S- 0 0 51 -2,-0.3 4,-2.0 1,-0.2 3,-0.6 -0.051 125.1 -6.3 48.6-138.4 11.8 62.5 -3.3 55 69 A E H 3> S+ 0 0 146 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.841 133.2 58.8 -57.5 -38.2 14.5 64.6 -1.6 56 70 A A H <> S+ 0 0 53 -3,-0.9 4,-1.6 1,-0.2 -1,-0.2 0.882 107.8 47.5 -60.4 -37.6 13.1 64.0 1.8 57 71 A R H S+ 0 0 1 -4,-1.6 5,-3.2 2,-0.2 4,-0.5 0.899 110.4 50.1 -65.8 -41.2 25.7 53.0 9.8 69 83 A R H ><5S+ 0 0 206 -4,-2.2 3,-1.0 3,-0.2 -2,-0.2 0.937 110.3 47.8 -62.1 -50.4 29.2 54.1 8.7 70 84 A E H 3<5S+ 0 0 176 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.788 115.6 45.9 -63.4 -28.6 30.0 55.7 12.1 71 85 A A H 3<5S- 0 0 53 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.505 112.9-121.0 -91.1 -6.6 28.8 52.6 13.9 72 86 A G T <<5 + 0 0 65 -3,-1.0 -3,-0.2 -4,-0.5 -2,-0.1 0.802 67.1 135.2 72.0 29.0 30.7 50.4 11.5 73 87 A V < - 0 0 18 -5,-3.2 -1,-0.2 -6,-0.2 -2,-0.2 -0.917 59.5-108.5-112.4 135.4 27.6 48.5 10.3 74 88 A P - 0 0 22 0, 0.0 -32,-1.6 0, 0.0 2,-0.6 -0.251 27.1-134.5 -61.1 148.6 26.8 47.8 6.6 75 89 A F E -c 42 0A 0 -34,-0.1 15,-2.1 -32,-0.1 16,-1.0 -0.927 21.5-169.1-108.9 119.2 24.0 49.8 5.0 76 90 A I E -cd 43 91A 0 -34,-2.9 -32,-3.5 -2,-0.6 2,-0.4 -0.915 9.0-147.7-113.1 137.2 21.5 47.7 2.9 77 91 A V E -cd 44 92A 0 14,-2.1 16,-2.4 -2,-0.4 2,-0.4 -0.851 13.2-132.1-105.6 134.2 18.9 49.2 0.6 78 92 A N E S- d 0 93A 18 -34,-2.5 2,-3.1 -2,-0.4 -32,-0.2 -0.694 72.1 -32.8 -86.8 132.9 15.5 47.6 -0.0 79 93 A D S S+ 0 0 48 14,-3.1 2,-1.0 -2,-0.4 -1,-0.1 -0.191 103.7 106.2 61.7 -54.3 14.4 47.3 -3.7 80 94 A D > + 0 0 44 -2,-3.1 4,-1.9 1,-0.2 5,-0.1 -0.437 38.3 174.6 -66.7 96.9 16.0 50.4 -5.1 81 95 A V H > S+ 0 0 26 -2,-1.0 4,-2.3 2,-0.2 5,-0.2 0.940 79.1 50.7 -67.0 -49.3 19.0 49.3 -7.2 82 96 A E H > S+ 0 0 143 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.922 111.4 49.1 -54.8 -47.3 19.8 52.8 -8.6 83 97 A L H > S+ 0 0 8 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.918 108.6 53.1 -59.6 -44.4 19.8 54.3 -5.1 84 98 A A H X>S+ 0 0 0 -4,-1.9 5,-3.2 1,-0.2 4,-0.6 0.915 114.8 41.6 -57.6 -43.9 22.0 51.5 -3.8 85 99 A L H <5S+ 0 0 73 -4,-2.3 -2,-0.2 3,-0.2 -1,-0.2 0.890 115.3 50.3 -71.3 -40.0 24.6 52.2 -6.5 86 100 A N H <5S+ 0 0 123 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.907 117.1 39.2 -64.8 -44.6 24.2 56.0 -6.2 87 101 A L H <5S- 0 0 19 -4,-3.1 -1,-0.2 -5,-0.2 -2,-0.2 0.568 109.0-123.7 -81.7 -8.3 24.7 56.0 -2.5 88 102 A K T <5 - 0 0 166 -4,-0.6 -3,-0.2 -5,-0.3 -4,-0.1 0.950 42.1-169.6 63.6 47.0 27.4 53.3 -2.7 89 103 A A < - 0 0 6 -5,-3.2 -13,-0.2 -6,-0.2 3,-0.1 -0.205 32.1-119.6 -64.4 162.6 25.3 51.1 -0.3 90 104 A D S S- 0 0 72 -15,-2.1 22,-2.4 1,-0.2 2,-0.3 0.625 83.2 -34.7 -79.7 -12.6 27.0 48.0 1.0 91 105 A G E -de 76 112A 0 -16,-1.0 -14,-2.1 20,-0.3 2,-0.3 -0.992 55.7-113.7 176.2-176.7 24.2 46.0 -0.6 92 106 A I E -de 77 113A 0 20,-2.8 22,-2.8 -2,-0.3 2,-0.4 -0.981 10.6-148.8-144.6 152.2 20.6 45.5 -1.6 93 107 A H E -de 78 114A 13 -16,-2.4 -14,-3.1 -2,-0.3 2,-0.3 -0.977 20.6-176.7-123.0 136.2 17.7 43.3 -0.8 94 108 A I E - e 0 115A 3 20,-2.3 22,-2.2 -2,-0.4 2,-0.2 -0.921 16.2-135.0-133.3 158.1 15.0 42.3 -3.3 95 109 A G - 0 0 16 -2,-0.3 6,-0.1 20,-0.2 22,-0.1 -0.524 30.9-105.5-103.6 175.2 11.8 40.4 -3.4 96 110 A Q S > S+ 0 0 80 -2,-0.2 3,-0.6 20,-0.1 5,-0.1 0.885 105.5 57.6 -67.9 -42.1 10.5 37.8 -5.9 97 111 A E T 3 S+ 0 0 171 1,-0.2 2,-0.8 3,-0.1 -1,-0.1 0.971 110.2 26.5 -57.1 -75.0 8.0 40.0 -7.7 98 112 A D T 3 S+ 0 0 103 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 -0.354 110.4 61.0 -97.2 58.6 9.6 43.0 -9.2 99 113 A A < - 0 0 38 -2,-0.8 2,-0.8 -3,-0.6 3,-0.1 -0.896 63.0-137.5-175.3 142.7 13.2 41.9 -9.8 100 114 A N >> - 0 0 77 -2,-0.3 4,-2.3 1,-0.2 3,-0.8 -0.903 21.1-157.0-107.1 100.5 15.4 39.4 -11.7 101 115 A A H 3> S+ 0 0 10 -2,-0.8 4,-2.7 1,-0.3 5,-0.2 0.813 90.2 53.8 -45.6 -42.1 17.9 38.3 -9.1 102 116 A K H 3> S+ 0 0 148 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.894 111.3 44.9 -65.3 -39.9 20.4 37.2 -11.7 103 117 A E H <> S+ 0 0 134 -3,-0.8 4,-1.4 2,-0.2 -2,-0.2 0.844 112.6 51.8 -72.9 -32.9 20.3 40.6 -13.5 104 118 A V H >X S+ 0 0 13 -4,-2.3 4,-1.6 2,-0.2 3,-0.5 0.948 106.7 53.5 -67.5 -46.7 20.6 42.4 -10.1 105 119 A R H 3< S+ 0 0 28 -4,-2.7 4,-0.3 1,-0.3 3,-0.2 0.884 109.6 49.0 -53.6 -41.1 23.6 40.4 -9.1 106 120 A A H 3< S+ 0 0 85 -4,-1.5 3,-0.4 1,-0.2 -1,-0.3 0.798 111.3 49.9 -70.2 -29.0 25.3 41.4 -12.4 107 121 A A H << S+ 0 0 58 -4,-1.4 -1,-0.2 -3,-0.5 -2,-0.2 0.685 107.7 51.5 -84.3 -19.9 24.5 45.1 -11.9 108 122 A I S >< S- 0 0 7 -4,-1.6 3,-1.7 1,-0.3 -1,-0.2 0.337 87.8-148.4-102.0 7.7 25.8 45.5 -8.4 109 123 A G T 3 S- 0 0 44 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 -0.417 71.6 -19.6 62.5-132.0 29.2 44.1 -8.7 110 124 A D T 3 S+ 0 0 94 -2,-0.1 -107,-0.3 -108,-0.1 -1,-0.2 0.125 97.5 133.9 -97.7 20.7 30.3 42.4 -5.4 111 125 A M S < S- 0 0 27 -3,-1.7 -20,-0.3 -6,-0.1 2,-0.2 -0.251 70.3 -87.7 -64.1 158.9 27.7 44.2 -3.2 112 126 A I E -e 91 0A 14 -22,-2.4 -20,-2.8 -110,-0.1 2,-0.5 -0.506 45.5-158.2 -69.4 132.7 25.8 42.1 -0.7 113 127 A L E -e 92 0A 0 -2,-0.2 19,-2.6 -22,-0.2 20,-1.6 -0.965 9.5-173.6-120.5 122.5 22.6 40.7 -2.3 114 128 A G E -ef 93 133A 0 -22,-2.8 -20,-2.3 -2,-0.5 2,-0.4 -0.865 2.0-168.4-111.3 147.4 19.7 39.6 -0.2 115 129 A V E -ef 94 134A 3 18,-1.4 20,-2.6 -2,-0.4 2,-0.5 -0.996 21.5-129.1-138.4 131.7 16.6 37.8 -1.6 116 130 A S E - f 0 135A 31 -22,-2.2 2,-0.4 -2,-0.4 20,-0.2 -0.666 32.7-175.0 -78.1 125.9 13.2 37.2 0.1 117 131 A A E + f 0 136A 0 18,-2.6 20,-0.9 -2,-0.5 3,-0.1 -0.946 22.5 172.7-124.1 146.3 12.4 33.5 -0.3 118 132 A H + 0 0 101 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.534 65.4 50.3-125.9 -17.3 9.2 31.7 0.7 119 133 A T S > S- 0 0 62 1,-0.1 4,-1.9 27,-0.0 3,-0.5 -0.889 81.8-114.9-125.8 156.8 9.6 28.2 -0.7 120 134 A M H > S+ 0 0 39 -2,-0.3 4,-1.8 1,-0.3 3,-0.3 0.923 119.3 49.2 -50.2 -50.5 12.3 25.6 -0.7 121 135 A S H > S+ 0 0 77 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.790 106.4 56.0 -63.4 -29.7 12.8 26.0 -4.4 122 136 A E H > S+ 0 0 42 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.856 104.6 53.6 -71.6 -33.7 13.0 29.8 -4.1 123 137 A V H X S+ 0 0 0 -4,-1.9 4,-2.2 -3,-0.3 -2,-0.2 0.962 110.8 46.0 -62.5 -50.3 15.9 29.4 -1.6 124 138 A K H X S+ 0 0 108 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.868 113.0 49.2 -60.2 -40.2 17.8 27.2 -4.1 125 139 A Q H X S+ 0 0 84 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.871 108.2 54.4 -69.7 -36.0 17.1 29.6 -7.0 126 140 A A H X>S+ 0 0 1 -4,-2.2 5,-2.6 2,-0.2 4,-0.6 0.937 110.9 44.6 -63.3 -46.4 18.2 32.6 -5.0 127 141 A E H ><5S+ 0 0 68 -4,-2.2 3,-1.4 1,-0.2 -2,-0.2 0.949 114.7 49.2 -61.9 -46.5 21.6 31.0 -4.2 128 142 A E H 3<5S+ 0 0 145 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.859 107.1 56.5 -60.1 -36.9 21.9 29.9 -7.8 129 143 A D H 3<5S- 0 0 31 -4,-2.6 -1,-0.3 -5,-0.1 -24,-0.2 0.591 129.0 -93.4 -72.4 -11.2 21.1 33.4 -8.9 130 144 A G T <<5 + 0 0 9 -3,-1.4 -3,-0.2 -4,-0.6 -17,-0.2 0.529 67.3 158.8 112.9 7.5 24.0 34.9 -6.9 131 145 A A < - 0 0 2 -5,-2.6 -1,-0.2 -6,-0.2 -17,-0.2 -0.330 32.4-157.5 -66.3 144.9 22.4 35.8 -3.6 132 146 A D S S+ 0 0 8 -19,-2.6 2,-0.3 1,-0.3 -18,-0.2 0.702 79.2 3.3 -91.5 -25.9 24.6 36.2 -0.5 133 147 A Y E -f 114 0A 0 -20,-1.6 -18,-1.4 24,-0.1 2,-0.4 -0.980 65.6-136.9-155.0 160.5 21.7 35.6 1.9 134 148 A V E -fg 115 159A 0 24,-2.0 26,-2.2 -2,-0.3 2,-0.7 -0.976 11.1-142.3-125.0 137.9 18.0 34.8 1.9 135 149 A G E -fg 116 160A 6 -20,-2.6 -18,-2.6 -2,-0.4 2,-0.4 -0.899 23.3-164.9-100.4 115.3 15.3 36.3 4.0 136 150 A L E -fg 117 161A 2 24,-2.4 26,-1.6 -2,-0.7 3,-0.2 -0.869 26.3 -32.0-105.5 135.5 12.8 33.7 5.0 137 151 A G - 0 0 19 -20,-0.9 26,-0.2 -2,-0.4 2,-0.1 -0.980 48.3 -91.7 169.6-173.0 9.4 34.4 6.4 138 152 A P + 0 0 96 0, 0.0 25,-0.3 0, 0.0 -1,-0.3 0.485 52.1 174.3 -74.3 141.9 7.1 35.4 7.7 139 153 A I + 0 0 32 23,-1.7 24,-0.2 -3,-0.2 25,-0.2 0.906 68.5 18.3 -79.4 -44.7 8.1 33.2 10.7 140 154 A Y S S- 0 0 57 23,-2.9 2,-1.7 22,-0.1 -1,-0.2 -0.881 97.1 -89.1-125.9 158.7 5.3 34.5 13.0 141 155 A P 0 0 135 0, 0.0 23,-0.2 0, 0.0 22,-0.1 0.237 360.0 360.0 -50.9 16.9 2.0 36.4 12.4 142 156 A T 0 0 124 -2,-1.7 22,-0.2 21,-0.4 21,-0.1 0.092 360.0 360.0 53.3 360.0 4.0 39.6 12.7 143 ! 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 0.0 144 168 A V > 0 0 52 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 2.2 10.6 27.6 11.4 145 169 A S H > + 0 0 88 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.848 360.0 48.4 -70.4 -34.4 9.6 24.4 9.7 146 170 A L H > S+ 0 0 47 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.884 109.2 53.6 -71.7 -38.3 11.0 25.5 6.3 147 171 A I H > S+ 0 0 1 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.942 110.6 46.3 -60.2 -48.1 14.2 26.7 7.9 148 172 A E H X S+ 0 0 88 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.906 112.7 50.6 -60.1 -43.9 14.7 23.2 9.5 149 173 A A H X S+ 0 0 18 -4,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.866 109.1 51.8 -62.6 -39.2 13.8 21.6 6.1 150 174 A V H <>S+ 0 0 0 -4,-2.6 5,-1.6 2,-0.2 3,-0.5 0.960 113.3 42.4 -63.6 -51.8 16.4 23.7 4.3 151 175 A R H ><5S+ 0 0 58 -4,-2.4 3,-1.3 25,-0.2 -2,-0.2 0.858 107.6 62.4 -63.1 -35.5 19.2 22.9 6.7 152 176 A R H 3<5S+ 0 0 183 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.866 102.5 51.1 -57.4 -38.5 18.2 19.2 6.7 153 177 A Q T 3<5S- 0 0 120 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.568 121.4-106.4 -77.9 -10.4 18.9 19.1 3.0 154 178 A G T < 5 + 0 0 58 -3,-1.3 2,-0.5 -4,-0.5 -3,-0.2 0.542 64.4 153.6 97.2 6.2 22.3 20.6 3.3 155 179 A I < - 0 0 21 -5,-1.6 -1,-0.3 1,-0.1 -2,-0.1 -0.610 18.9-176.8 -71.2 119.5 21.6 24.0 1.9 156 180 A S + 0 0 56 -2,-0.5 -1,-0.1 -3,-0.1 3,-0.1 0.402 29.5 133.5-101.3 1.2 24.2 26.2 3.6 157 181 A I S S- 0 0 0 1,-0.1 -24,-0.1 -24,-0.1 -25,-0.1 -0.183 70.1 -95.6 -53.7 140.3 23.2 29.7 2.3 158 182 A P - 0 0 1 0, 0.0 -24,-2.0 0, 0.0 2,-0.4 -0.389 48.6-161.5 -59.6 136.1 23.1 32.3 5.1 159 183 A I E -g 134 0A 0 -26,-0.2 20,-3.1 18,-0.2 21,-0.5 -0.971 15.7-169.8-127.3 136.8 19.6 32.7 6.3 160 184 A V E -gh 135 180A 2 -26,-2.2 -24,-2.4 -2,-0.4 21,-0.2 -0.987 18.8-137.5-124.2 132.5 17.8 35.4 8.3 161 185 A G E +gh 136 181A 0 19,-2.3 21,-2.6 -2,-0.4 2,-0.3 -0.596 25.6 175.8 -86.7 150.9 14.3 35.0 9.7 162 186 A I + 0 0 54 -26,-1.6 -23,-1.7 -2,-0.2 21,-0.1 -0.991 30.2 77.8-153.6 149.9 11.7 37.7 9.5 163 187 A G S S- 0 0 10 19,-0.4 -23,-2.9 -2,-0.3 -21,-0.4 0.610 102.3 -7.7 113.4 94.9 8.1 38.3 10.4 164 188 A G S S+ 0 0 16 -22,-0.2 2,-0.4 1,-0.2 19,-0.1 0.777 82.8 164.9 66.0 29.3 6.7 39.0 13.8 165 189 A I + 0 0 8 17,-0.3 21,-0.3 -25,-0.1 2,-0.2 -0.643 6.7 170.4 -84.6 133.1 10.0 38.3 15.6 166 190 A T >> - 0 0 60 -2,-0.4 4,-0.9 17,-0.1 3,-0.7 -0.762 51.9 -94.4-129.1 176.0 10.4 39.5 19.2 167 191 A I T 34 S+ 0 0 46 -2,-0.2 4,-0.3 1,-0.2 -2,-0.0 0.773 124.2 51.2 -65.7 -21.9 12.9 39.0 21.9 168 192 A D T 34 S+ 0 0 147 1,-0.2 -1,-0.2 2,-0.1 -3,-0.0 0.662 116.0 34.5 -92.0 -15.5 10.8 36.1 23.2 169 193 A N T <4 S+ 0 0 32 -3,-0.7 4,-0.4 2,-0.1 -2,-0.2 0.315 93.4 88.9-118.8 8.0 10.4 34.1 20.0 170 194 A A S >X S+ 0 0 0 -4,-0.9 3,-2.1 1,-0.2 4,-1.1 0.936 74.7 66.8 -70.2 -47.9 13.7 34.7 18.3 171 195 A A H >> S+ 0 0 9 -4,-0.3 4,-2.5 1,-0.3 3,-0.6 0.849 94.8 56.4 -42.6 -49.4 15.6 31.8 19.9 172 196 A P H 3> S+ 0 0 50 0, 0.0 4,-1.8 0, 0.0 -1,-0.3 0.804 103.3 57.2 -57.9 -26.4 13.6 29.1 18.1 173 197 A V H <4>S+ 0 0 0 -3,-2.1 5,-2.1 -4,-0.4 4,-0.3 0.879 109.8 42.5 -71.3 -38.4 14.6 30.7 14.8 174 198 A I H X<5S+ 0 0 13 -4,-1.1 3,-1.2 -3,-0.6 -1,-0.2 0.885 113.5 52.4 -74.0 -39.9 18.3 30.4 15.5 175 199 A Q H 3<5S+ 0 0 131 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.863 101.6 60.5 -63.7 -35.9 17.9 26.8 16.8 176 200 A A T 3<5S- 0 0 11 -4,-1.8 -1,-0.3 -5,-0.2 -25,-0.2 0.670 132.4 -92.1 -65.5 -15.7 16.0 25.9 13.6 177 201 A G T < 5S+ 0 0 22 -3,-1.2 -3,-0.2 1,-0.3 -18,-0.2 0.438 77.8 142.4 120.0 -0.0 19.2 26.8 11.8 178 202 A A < - 0 0 5 -5,-2.1 -1,-0.3 1,-0.1 -18,-0.2 -0.344 48.6-138.3 -70.5 156.8 18.8 30.5 10.9 179 203 A D S S- 0 0 21 -20,-3.1 2,-0.3 1,-0.2 -19,-0.2 0.422 74.4 -27.9 -95.3 0.1 21.9 32.7 11.0 180 204 A G E - h 0 160A 0 -21,-0.5 -19,-2.3 -7,-0.1 2,-0.4 -0.969 61.4-102.7 170.4 178.0 20.0 35.6 12.6 181 205 A V E -ah 14 161A 0 -168,-2.5 -166,-2.6 -169,-0.4 2,-0.4 -0.963 19.7-155.3-129.5 145.4 16.8 37.4 13.0 182 206 A S E +a 15 0A 2 -21,-2.6 -19,-0.4 -2,-0.4 2,-0.3 -0.908 19.6 173.6-117.9 147.8 15.5 40.6 11.4 183 207 A M E -a 16 0A 5 -168,-1.5 -166,-2.6 -2,-0.4 -17,-0.1 -0.982 24.7-176.5-151.9 161.6 12.9 42.9 12.9 184 208 A I S >> S+ 0 0 44 -2,-0.3 4,-3.0 -19,-0.2 3,-1.4 0.567 85.0 26.9-119.8 -80.8 11.1 46.2 12.5 185 209 A S H 3> S+ 0 0 50 1,-0.3 4,-1.6 2,-0.2 5,-0.4 0.786 105.0 73.8 -60.9 -34.6 8.6 47.0 15.3 186 210 A A H 34 S+ 0 0 29 -21,-0.3 -1,-0.3 1,-0.2 -19,-0.1 0.788 121.9 14.6 -52.0 -25.9 10.3 45.0 18.1 187 211 A I H X4 S+ 0 0 0 -3,-1.4 3,-0.6 2,-0.1 -2,-0.2 0.750 125.3 54.5-114.5 -47.8 12.9 47.8 18.0 188 212 A S H 3< S+ 0 0 3 -4,-3.0 -163,-0.3 1,-0.2 -3,-0.2 0.843 120.5 33.8 -59.8 -35.4 11.4 50.8 16.0 189 213 A Q T 3< S+ 0 0 122 -4,-1.6 -1,-0.2 -5,-0.3 -3,-0.1 0.443 92.9 116.7-100.1 -1.3 8.3 50.9 18.2 190 214 A A S < S- 0 0 32 -3,-0.6 4,-0.1 -5,-0.4 -3,-0.1 -0.324 72.1-127.5 -66.0 149.2 10.1 49.9 21.4 191 215 A E S S+ 0 0 182 1,-0.3 -1,-0.1 2,-0.1 -4,-0.1 0.816 109.0 30.8 -67.7 -29.3 10.1 52.4 24.2 192 216 A D S > S+ 0 0 80 1,-0.1 4,-2.4 2,-0.0 -1,-0.3 -0.797 70.7 176.5-131.5 86.8 13.9 51.9 24.5 193 217 A P H > S+ 0 0 7 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.887 81.9 52.8 -56.4 -44.3 15.2 51.0 20.9 194 218 A E H > S+ 0 0 41 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.905 112.8 44.1 -60.4 -44.1 18.8 51.0 22.1 195 219 A S H > S+ 0 0 44 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.865 111.1 54.3 -70.1 -37.4 18.0 48.6 24.9 196 220 A A H X S+ 0 0 17 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.935 108.9 48.7 -62.0 -45.2 15.8 46.4 22.7 197 221 A A H X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.902 109.8 52.8 -60.5 -42.5 18.7 46.1 20.2 198 222 A R H X S+ 0 0 89 -4,-1.7 4,-2.8 2,-0.2 5,-0.2 0.908 107.4 50.5 -61.1 -45.4 21.1 45.1 23.0 199 223 A K H X S+ 0 0 127 -4,-2.3 4,-3.0 2,-0.2 -1,-0.2 0.934 112.7 46.9 -58.6 -47.2 18.8 42.4 24.3 200 224 A F H X S+ 0 0 3 -4,-2.1 4,-3.1 2,-0.2 5,-0.3 0.944 110.4 53.6 -58.4 -49.3 18.5 40.9 20.8 201 225 A R H X S+ 0 0 88 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.941 114.5 40.6 -50.4 -54.1 22.3 41.2 20.4 202 226 A E H X S+ 0 0 110 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.887 114.5 53.0 -63.2 -42.4 22.9 39.3 23.6 203 227 A E H X S+ 0 0 52 -4,-3.0 4,-1.7 -5,-0.2 -2,-0.2 0.930 112.0 43.1 -61.1 -49.3 20.1 36.8 22.9 204 228 A I H X S+ 0 0 1 -4,-3.1 4,-1.6 2,-0.2 5,-0.2 0.858 110.4 56.7 -67.8 -35.1 21.2 35.8 19.5 205 229 A Q H >X S+ 0 0 84 -4,-1.9 4,-2.5 -5,-0.3 3,-0.6 0.967 106.2 51.7 -57.5 -53.1 24.9 35.6 20.6 206 230 A T H 3< S+ 0 0 89 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.902 112.5 43.3 -50.0 -50.7 23.9 33.1 23.2 207 231 A Y H 3< S+ 0 0 100 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.685 114.1 49.0 -75.0 -19.1 22.1 30.8 20.8 208 232 A K H << 0 0 79 -4,-1.6 -1,-0.2 -3,-0.6 -2,-0.2 0.801 360.0 360.0 -86.0 -29.9 24.7 30.9 18.1 209 233 A T < 0 0 153 -4,-2.5 -1,-0.2 -5,-0.2 -4,-0.0 -0.526 360.0 360.0 -79.4 360.0 27.4 30.2 20.7