==== 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 04-JUN-09 3HPD . COMPND 2 MOLECULE: HYDROXYETHYLTHIAZOLE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR J.JEYAKANTHAN,S.THAMOTHARAN,S.KURAMITSU,S.YOKOYAMA,T.H.TAHIR . 254 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10950.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 197 77.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 5.5 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 8 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 124 48.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.2 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 0 0 0 2 0 0 0 2 0 3 2 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 0 3 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 PARALLEL BRIDGES PER LADDER . 0 0 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 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 1 A M >> 0 0 77 0, 0.0 3,-1.4 0, 0.0 4,-1.2 0.000 360.0 360.0 360.0 129.7 11.7 26.4 57.1 2 2 A K H 3> + 0 0 170 1,-0.3 4,-2.1 2,-0.2 5,-0.2 0.807 360.0 55.8 -49.5 -45.2 8.9 29.0 57.5 3 3 A F H 3> S+ 0 0 33 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.722 104.6 57.4 -66.0 -18.1 6.9 27.4 60.4 4 4 A I H <> S+ 0 0 0 -3,-1.4 4,-2.3 2,-0.2 -1,-0.2 0.917 106.4 46.1 -76.0 -46.0 10.2 27.4 62.4 5 5 A I H X S+ 0 0 17 -4,-1.2 4,-1.9 1,-0.2 -2,-0.2 0.913 116.0 47.3 -62.1 -42.4 10.7 31.2 62.1 6 6 A E H X S+ 0 0 81 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.866 109.8 52.4 -68.7 -36.4 7.1 31.8 63.0 7 7 A A H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.923 109.1 49.9 -65.2 -43.8 7.1 29.4 66.0 8 8 A L H X S+ 0 0 5 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.920 110.4 50.4 -60.1 -44.6 10.2 31.1 67.4 9 9 A K H X S+ 0 0 73 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.906 110.0 50.7 -60.6 -41.8 8.4 34.5 67.0 10 10 A R H X S+ 0 0 49 -4,-2.2 4,-2.7 2,-0.2 5,-0.3 0.883 107.9 52.3 -64.1 -40.1 5.3 33.1 68.8 11 11 A V H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.940 113.5 44.0 -61.3 -46.0 7.4 31.8 71.7 12 12 A R H < S+ 0 0 56 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.810 115.9 46.6 -70.9 -30.1 9.0 35.1 72.2 13 13 A E H < S+ 0 0 149 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.905 121.9 35.4 -77.4 -42.2 5.7 37.1 71.8 14 14 A R H < S- 0 0 140 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.701 86.6-153.7 -85.1 -22.2 3.7 34.9 74.1 15 15 A R < - 0 0 122 -4,-2.2 24,-0.1 -5,-0.3 -3,-0.1 0.940 21.8-149.5 46.0 62.1 6.5 34.0 76.7 16 16 A P - 0 0 3 0, 0.0 24,-2.8 0, 0.0 2,-0.6 -0.227 8.7-123.5 -62.8 149.1 4.9 30.7 77.7 17 17 A L E -a 40 0A 40 39,-0.2 41,-3.1 22,-0.2 42,-1.0 -0.851 26.3-160.8 -94.2 119.7 5.3 29.3 81.2 18 18 A V E -ab 41 59A 0 22,-3.2 24,-1.6 -2,-0.6 2,-0.5 -0.904 5.9-148.4-110.2 112.8 6.9 25.8 81.0 19 19 A H E -ab 42 60A 0 40,-2.7 42,-3.3 -2,-0.6 2,-0.5 -0.673 15.5-163.2 -80.8 121.1 6.5 23.6 84.1 20 20 A N E -ab 43 61A 2 22,-3.1 24,-1.4 -2,-0.5 2,-0.7 -0.917 22.9-178.7-112.1 128.2 9.4 21.3 84.5 21 21 A I E + b 0 62A 0 40,-2.7 42,-2.4 -2,-0.5 2,-0.1 -0.920 47.4 148.0-116.8 92.5 9.4 18.2 86.8 22 22 A T - 0 0 3 -2,-0.7 2,-0.2 40,-0.2 5,-0.1 -0.470 46.1 -73.5-124.9-169.5 13.0 17.4 85.9 23 23 A N >> - 0 0 7 -2,-0.1 3,-1.0 1,-0.1 4,-0.5 -0.568 36.5-117.2 -94.1 155.4 16.3 15.9 87.1 24 24 A F T 34 S+ 0 0 120 1,-0.2 3,-0.3 -2,-0.2 4,-0.3 0.732 109.4 58.3 -59.1 -27.8 18.9 17.4 89.5 25 25 A V T 34 S+ 0 0 84 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.794 114.0 35.6 -75.6 -27.3 21.7 17.7 86.9 26 26 A V T <> S+ 0 0 1 -3,-1.0 4,-2.8 1,-0.1 5,-0.4 0.285 81.2 108.5-112.6 11.9 19.7 20.0 84.6 27 27 A M H X S+ 0 0 51 -4,-0.5 4,-1.0 -3,-0.3 -1,-0.1 0.935 93.4 26.7 -51.6 -57.3 17.6 22.1 87.0 28 28 A N H > S+ 0 0 114 -4,-0.3 4,-2.6 2,-0.2 5,-0.2 0.896 120.8 57.0 -73.2 -43.7 19.5 25.4 86.4 29 29 A T H > S+ 0 0 16 -4,-0.3 4,-1.5 1,-0.2 -2,-0.2 0.909 110.4 40.3 -57.3 -49.8 20.7 24.5 82.9 30 30 A T H X S+ 0 0 1 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.825 113.2 56.3 -74.1 -28.7 17.2 23.9 81.4 31 31 A A H X S+ 0 0 17 -4,-1.0 4,-2.2 -5,-0.4 -2,-0.2 0.934 110.6 43.7 -66.3 -45.6 15.7 26.9 83.3 32 32 A N H X S+ 0 0 64 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.799 109.9 56.3 -70.4 -28.4 18.3 29.2 81.8 33 33 A A H X S+ 0 0 0 -4,-1.5 4,-2.0 -5,-0.2 -1,-0.2 0.931 109.6 46.6 -67.4 -43.5 17.9 27.6 78.3 34 34 A L H X>S+ 0 0 0 -4,-2.1 5,-2.6 1,-0.2 4,-1.7 0.916 112.6 49.2 -63.9 -43.6 14.2 28.5 78.5 35 35 A L H <5S+ 0 0 92 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.907 110.0 51.3 -63.5 -41.1 14.8 32.0 79.7 36 36 A A H <5S+ 0 0 13 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.899 108.9 51.3 -62.9 -40.2 17.4 32.6 76.9 37 37 A L H <5S- 0 0 0 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.842 125.6-100.0 -65.9 -34.4 14.9 31.4 74.3 38 38 A G T <5S+ 0 0 7 -4,-1.7 -3,-0.2 1,-0.3 2,-0.2 0.466 85.6 108.8 125.7 7.7 12.2 33.7 75.5 39 39 A A < - 0 0 3 -5,-2.6 -1,-0.3 -6,-0.2 -22,-0.2 -0.452 64.4-117.0-103.4-179.9 10.0 31.5 77.6 40 40 A S E -a 17 0A 47 -24,-2.8 -22,-3.2 -2,-0.2 2,-0.2 -0.982 24.5-152.1-123.3 125.4 9.6 31.3 81.4 41 41 A P E -a 18 0A 32 0, 0.0 2,-0.3 0, 0.0 -22,-0.2 -0.610 12.3-176.9 -96.1 157.6 10.5 28.2 83.5 42 42 A V E -a 19 0A 28 -24,-1.6 -22,-3.1 -2,-0.2 2,-0.6 -0.914 10.1-158.7-150.6 120.4 9.1 26.9 86.7 43 43 A M E +a 20 0A 56 -2,-0.3 2,-0.3 -24,-0.2 -22,-0.2 -0.921 30.1 145.1-104.4 119.7 10.4 23.8 88.5 44 44 A A + 0 0 6 -24,-1.4 -2,-0.1 -2,-0.6 3,-0.0 -0.984 18.0 160.6-154.2 144.2 8.0 22.2 90.9 45 45 A H + 0 0 79 -2,-0.3 5,-0.1 -24,-0.1 33,-0.1 0.495 33.7 124.9-139.7 -16.9 7.2 18.7 92.0 46 46 A A >> - 0 0 31 1,-0.2 3,-2.2 3,-0.1 4,-1.0 -0.287 56.2-141.1 -56.4 127.1 5.4 18.8 95.3 47 47 A E T 34 S+ 0 0 91 1,-0.3 4,-0.4 2,-0.2 -1,-0.2 0.777 99.8 69.3 -60.2 -23.4 2.1 16.9 95.1 48 48 A E T 34 S+ 0 0 166 1,-0.2 -1,-0.3 2,-0.1 4,-0.1 0.626 114.7 23.0 -70.2 -13.8 0.7 19.6 97.3 49 49 A E T <> S+ 0 0 78 -3,-2.2 4,-2.5 2,-0.1 5,-0.2 0.355 89.5 103.6-133.3 4.3 1.0 22.2 94.4 50 50 A L H X S+ 0 0 0 -4,-1.0 4,-2.7 1,-0.2 5,-0.3 0.917 84.4 48.9 -55.7 -47.4 1.0 20.1 91.2 51 51 A E H > S+ 0 0 89 -4,-0.4 4,-1.8 1,-0.2 -1,-0.2 0.951 114.3 44.1 -60.1 -49.3 -2.5 21.0 90.3 52 52 A E H > S+ 0 0 135 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.869 116.1 47.7 -64.1 -36.5 -2.2 24.7 90.8 53 53 A M H X S+ 0 0 34 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.912 112.4 47.0 -72.3 -42.3 1.2 24.8 89.0 54 54 A I H < S+ 0 0 0 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.816 110.5 54.4 -68.9 -28.7 0.1 22.8 86.0 55 55 A R H < S+ 0 0 142 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.871 111.0 46.1 -68.7 -37.4 -3.0 25.0 85.8 56 56 A L H < S+ 0 0 119 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.847 103.6 82.0 -72.6 -36.7 -0.7 28.0 85.8 57 57 A A < - 0 0 0 -4,-2.1 -39,-0.2 1,-0.1 3,-0.1 -0.166 64.1-150.8 -72.4 162.2 1.6 26.5 83.1 58 58 A D S S+ 0 0 76 -41,-3.1 2,-0.3 1,-0.4 -40,-0.2 0.517 84.1 7.7-106.3 -13.1 1.2 26.4 79.3 59 59 A A E -b 18 0A 0 -42,-1.0 -40,-2.7 28,-0.2 2,-0.4 -0.973 66.3-136.1-163.5 155.8 3.1 23.1 79.0 60 60 A V E -bc 19 89A 0 28,-2.8 30,-2.8 -2,-0.3 2,-0.5 -0.983 11.0-163.8-125.0 129.4 4.7 20.4 81.1 61 61 A V E -bc 20 90A 2 -42,-3.3 -40,-2.7 -2,-0.4 2,-0.5 -0.957 5.8-165.8-114.1 123.2 8.1 18.9 80.7 62 62 A I E +bc 21 91A 0 28,-3.3 30,-2.7 -2,-0.5 2,-0.4 -0.940 8.3 177.9-111.9 126.6 8.9 15.6 82.4 63 63 A N E - c 0 92A 1 -42,-2.4 3,-0.4 -2,-0.5 28,-0.0 -0.974 14.0-168.2-131.6 116.1 12.5 14.4 82.7 64 64 A I > + 0 0 0 28,-1.4 3,-1.7 -2,-0.4 -42,-0.1 0.203 47.0 124.4 -90.2 16.5 13.3 11.2 84.6 65 65 A G T 3 S+ 0 0 9 1,-0.3 -1,-0.2 27,-0.2 -43,-0.0 0.758 89.1 15.3 -46.2 -38.3 17.1 11.6 84.7 66 66 A T T 3 S+ 0 0 41 -3,-0.4 -1,-0.3 2,-0.0 -42,-0.1 -0.225 93.2 158.3-133.7 45.6 17.4 11.4 88.4 67 67 A L < + 0 0 21 -3,-1.7 2,-0.3 4,-0.1 -3,-0.1 -0.132 13.9 172.5 -71.1 164.4 14.0 9.8 89.5 68 68 A D > - 0 0 69 33,-0.0 4,-2.5 1,-0.0 5,-0.2 -0.873 54.4 -77.5-153.9 179.4 13.1 7.9 92.6 69 69 A S H > S+ 0 0 76 -2,-0.3 4,-1.7 1,-0.2 5,-0.1 0.869 128.8 50.7 -56.3 -38.3 9.8 6.6 94.0 70 70 A G H > S+ 0 0 24 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.938 113.2 42.7 -66.1 -48.1 8.8 10.1 95.2 71 71 A W H > S+ 0 0 25 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.838 109.2 59.4 -68.2 -31.8 9.4 11.9 91.9 72 72 A R H X S+ 0 0 67 -4,-2.5 4,-2.6 2,-0.2 5,-0.3 0.929 104.2 50.9 -61.0 -44.7 7.8 9.0 90.0 73 73 A R H X S+ 0 0 121 -4,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.920 112.3 46.8 -58.3 -45.4 4.6 9.6 91.9 74 74 A S H X S+ 0 0 5 -4,-1.6 4,-2.6 1,-0.2 -2,-0.2 0.904 112.5 49.6 -64.4 -42.6 4.7 13.4 91.1 75 75 A M H X S+ 0 0 1 -4,-2.8 4,-1.9 2,-0.2 -2,-0.2 0.890 112.6 45.6 -65.4 -41.3 5.5 12.7 87.4 76 76 A V H X S+ 0 0 12 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.912 115.2 47.5 -68.9 -41.6 2.6 10.2 86.9 77 77 A K H X S+ 0 0 102 -4,-2.2 4,-2.5 -5,-0.3 -2,-0.2 0.905 110.7 52.3 -65.0 -41.9 0.2 12.5 88.8 78 78 A A H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.892 107.1 53.0 -60.8 -41.0 1.4 15.5 86.7 79 79 A T H X S+ 0 0 0 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.906 110.7 46.7 -62.4 -41.5 0.7 13.6 83.5 80 80 A E H X S+ 0 0 68 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.913 114.8 46.5 -67.9 -41.0 -2.8 12.8 84.6 81 81 A I H X S+ 0 0 9 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.939 112.8 49.0 -65.6 -48.3 -3.5 16.4 85.7 82 82 A A H X>S+ 0 0 0 -4,-3.1 5,-2.5 1,-0.2 4,-1.5 0.899 111.4 49.8 -59.7 -42.7 -2.0 17.9 82.5 83 83 A N H <5S+ 0 0 63 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.883 108.4 52.4 -66.1 -37.0 -4.0 15.5 80.3 84 84 A E H <5S+ 0 0 156 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.900 116.8 39.9 -64.0 -38.7 -7.2 16.4 82.1 85 85 A L H <5S- 0 0 76 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.635 111.7-119.1 -84.3 -17.0 -6.6 20.1 81.5 86 86 A G T <5 + 0 0 59 -4,-1.5 -3,-0.2 1,-0.3 -4,-0.1 0.773 58.0 153.4 83.6 24.3 -5.2 19.7 78.0 87 87 A K < - 0 0 41 -5,-2.5 -1,-0.3 -6,-0.2 -28,-0.2 -0.775 50.6-110.3 -87.2 127.4 -1.8 21.1 78.8 88 88 A P - 0 0 22 0, 0.0 -28,-2.8 0, 0.0 2,-0.4 -0.282 31.7-149.2 -60.1 141.1 0.8 19.6 76.3 89 89 A I E -c 60 0A 0 -30,-0.2 26,-2.1 -28,-0.1 27,-1.7 -0.943 10.1-165.1-117.5 133.1 3.3 17.2 77.9 90 90 A V E -cd 61 116A 0 -30,-2.8 -28,-3.3 -2,-0.4 2,-0.5 -0.969 10.2-163.3-115.2 126.0 6.9 16.6 76.8 91 91 A L E -cd 62 117A 0 25,-2.8 27,-2.5 -2,-0.5 -28,-0.2 -0.944 11.7-170.9-115.1 127.9 8.6 13.4 78.0 92 92 A D E -c 63 0A 2 -30,-2.7 2,-2.1 -2,-0.5 -28,-1.4 -0.926 12.5-157.3-115.6 102.3 12.4 12.9 78.0 93 93 A P > - 0 0 0 0, 0.0 3,-2.7 0, 0.0 -30,-0.1 -0.315 16.8-167.7 -76.3 54.5 13.0 9.2 79.0 94 94 A V T 3 S+ 0 0 31 -2,-2.1 -2,-0.1 1,-0.3 12,-0.0 -0.207 71.2 3.6 -50.3 117.2 16.5 9.8 80.1 95 95 A G T >> S+ 0 0 16 1,-0.3 3,-2.6 3,-0.1 4,-0.9 0.503 82.8 158.9 86.2 2.0 18.2 6.4 80.6 96 96 A A B <4 S+i 99 0B 5 -3,-2.7 -1,-0.3 1,-0.3 30,-0.2 -0.372 72.8 28.5 -57.6 137.5 15.2 4.3 79.4 97 97 A G T 34 S+ 0 0 49 2,-0.7 -1,-0.3 29,-0.1 3,-0.1 0.096 106.3 80.2 95.6 -23.7 16.8 0.9 78.5 98 98 A A T <4 S+ 0 0 80 -3,-2.6 2,-0.3 1,-0.3 -2,-0.2 0.825 106.7 12.1 -83.0 -37.1 19.6 1.4 81.0 99 99 A T B X -i 96 0B 61 -4,-0.9 4,-1.9 1,-0.1 -2,-0.7 -0.989 69.0-129.1-140.4 147.9 17.4 0.3 84.0 100 100 A K H > S+ 0 0 178 -2,-0.3 4,-3.6 1,-0.2 5,-0.2 0.859 108.7 62.5 -62.7 -36.1 14.0 -1.4 84.1 101 101 A F H > S+ 0 0 61 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.911 107.0 42.2 -55.7 -46.3 12.9 1.3 86.6 102 102 A R H > S+ 0 0 56 2,-0.2 4,-2.0 -7,-0.2 -1,-0.2 0.877 116.3 48.0 -70.8 -37.9 13.4 4.0 83.9 103 103 A T H X S+ 0 0 12 -4,-1.9 4,-2.4 -8,-0.2 -2,-0.2 0.932 113.4 49.0 -66.7 -45.4 11.9 1.9 81.2 104 104 A R H X S+ 0 0 137 -4,-3.6 4,-1.9 1,-0.2 -2,-0.2 0.931 112.9 45.0 -59.9 -50.1 8.9 1.1 83.4 105 105 A V H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.2 -1,-0.2 0.885 111.9 53.3 -64.0 -38.7 8.2 4.6 84.5 106 106 A S H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.936 111.0 45.6 -61.9 -46.1 8.6 5.9 80.9 107 107 A L H X S+ 0 0 26 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.842 109.2 56.8 -65.9 -32.7 6.0 3.4 79.6 108 108 A E H X S+ 0 0 46 -4,-1.9 4,-1.1 2,-0.2 -1,-0.2 0.906 111.4 42.2 -64.2 -43.0 3.7 4.2 82.5 109 109 A I H X S+ 0 0 0 -4,-2.1 4,-1.6 1,-0.2 3,-0.3 0.906 114.0 51.8 -70.4 -42.3 3.7 7.9 81.5 110 110 A L H < S+ 0 0 9 -4,-2.5 4,-0.3 1,-0.2 -2,-0.2 0.834 103.6 59.2 -63.6 -32.5 3.4 7.1 77.8 111 111 A S H < S+ 0 0 105 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.874 107.2 45.9 -65.1 -36.9 0.4 4.8 78.6 112 112 A R H < S- 0 0 98 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.816 125.9-101.7 -75.3 -29.6 -1.5 7.8 80.1 113 113 A G < - 0 0 22 -4,-1.6 2,-0.3 -5,-0.1 -2,-0.1 0.252 37.4-163.2 113.2 125.8 -0.4 9.9 77.1 114 114 A V - 0 0 10 35,-0.4 -24,-0.1 -4,-0.3 3,-0.1 -0.843 21.0-137.5-129.1 166.4 2.1 12.6 76.2 115 115 A D S S+ 0 0 55 -26,-2.1 37,-1.2 1,-0.3 2,-0.3 0.712 89.8 22.3 -97.9 -25.6 2.3 15.0 73.3 116 116 A V E -de 90 152A 0 -27,-1.7 -25,-2.8 35,-0.2 2,-0.5 -0.988 59.2-167.2-145.5 131.7 6.0 14.7 72.5 117 117 A L E -de 91 153A 0 35,-2.6 37,-2.3 -2,-0.3 2,-0.4 -0.990 17.3-178.4-118.4 122.4 8.4 11.8 73.3 118 118 A K E + e 0 154A 4 -27,-2.5 2,-0.3 -2,-0.5 37,-0.2 -0.956 18.6 118.5-130.2 120.2 12.0 12.8 72.8 119 119 A G E - e 0 155A 0 35,-2.3 37,-2.4 -2,-0.4 2,-0.1 -0.944 55.0 -81.4-161.1 179.1 15.1 10.7 73.2 120 120 A N E > - e 0 156A 68 -2,-0.3 4,-2.4 35,-0.2 5,-0.3 -0.273 54.4 -90.6 -84.5 177.7 18.2 9.1 71.6 121 121 A F H > S+ 0 0 72 35,-0.7 4,-2.5 1,-0.2 5,-0.3 0.910 124.0 48.7 -54.7 -49.2 18.2 5.9 69.6 122 122 A G H > S+ 0 0 39 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.902 112.8 47.3 -60.1 -43.2 18.9 3.6 72.5 123 123 A E H > S+ 0 0 22 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.937 116.5 41.4 -65.9 -48.8 16.2 5.0 74.7 124 124 A I H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.882 114.2 52.1 -69.2 -36.8 13.4 5.1 72.1 125 125 A S H X S+ 0 0 42 -4,-2.5 4,-2.1 -5,-0.3 -1,-0.2 0.883 109.2 51.2 -66.7 -35.2 14.3 1.6 70.7 126 126 A A H X S+ 0 0 25 -4,-1.8 4,-2.5 -5,-0.3 5,-0.2 0.875 110.9 48.2 -68.0 -37.3 14.2 0.2 74.3 127 127 A L H X S+ 0 0 0 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.891 114.1 44.8 -70.1 -41.3 10.7 1.7 74.8 128 128 A L H X S+ 0 0 34 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.855 116.0 48.8 -70.7 -35.0 9.3 0.4 71.6 129 129 A G H < S+ 0 0 51 -4,-2.1 -2,-0.2 -5,-0.2 -3,-0.2 0.947 114.3 42.5 -69.5 -49.9 10.9 -3.0 72.2 130 130 A E H < S+ 0 0 136 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.913 111.0 57.7 -62.6 -43.8 9.7 -3.4 75.7 131 131 A E H < 0 0 87 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.894 360.0 360.0 -54.1 -44.3 6.3 -2.1 74.8 132 132 A G < 0 0 91 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.1 -0.131 360.0 360.0 -89.9 360.0 5.9 -4.8 72.2 133 ! 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 0.0 134 143 A G > 0 0 78 0, 0.0 4,-3.6 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 -41.8 21.6 4.8 61.5 135 144 A E H > + 0 0 92 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.910 360.0 35.8 -52.0 -61.1 19.5 7.1 59.2 136 145 A E H > S+ 0 0 131 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.916 123.7 46.6 -62.2 -39.8 17.0 4.7 57.6 137 146 A E H > S+ 0 0 125 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.878 112.6 49.1 -68.3 -38.5 16.8 2.7 60.8 138 147 A A H X S+ 0 0 10 -4,-3.6 4,-2.5 2,-0.2 -2,-0.2 0.889 111.3 50.7 -67.8 -39.0 16.4 5.9 62.9 139 148 A K H X S+ 0 0 38 -4,-2.6 4,-2.0 -5,-0.3 -2,-0.2 0.920 111.2 47.1 -64.3 -44.9 13.7 7.1 60.6 140 149 A K H X S+ 0 0 127 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.898 111.7 51.8 -64.0 -40.3 11.8 3.8 60.8 141 150 A L H X S+ 0 0 14 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.937 107.6 51.7 -61.4 -48.1 12.2 3.8 64.6 142 151 A T H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.924 113.4 44.7 -54.9 -48.5 10.8 7.3 64.9 143 152 A M H X S+ 0 0 47 -4,-2.0 4,-2.1 2,-0.2 5,-0.2 0.926 113.6 47.5 -63.2 -50.1 7.7 6.5 62.9 144 153 A N H X S+ 0 0 47 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.887 113.5 49.0 -60.8 -39.6 6.9 3.1 64.5 145 154 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 -5,-0.2 -1,-0.2 0.888 108.6 53.8 -67.4 -38.7 7.3 4.7 68.0 146 155 A A H <>S+ 0 0 1 -4,-2.0 5,-1.8 -5,-0.3 4,-0.3 0.897 114.6 40.1 -63.1 -40.6 5.1 7.6 67.0 147 156 A R H ><5S+ 0 0 157 -4,-2.1 3,-0.5 3,-0.2 -2,-0.2 0.898 114.4 53.7 -74.8 -40.0 2.3 5.2 65.9 148 157 A E H 3<5S+ 0 0 93 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.927 121.0 30.2 -59.2 -47.4 2.9 2.9 68.9 149 158 A F T 3<5S- 0 0 19 -4,-2.7 -35,-0.4 -5,-0.1 -1,-0.2 0.313 103.3-127.3 -97.6 8.4 2.6 5.6 71.5 150 159 A N T < 5S+ 0 0 147 -3,-0.5 2,-0.3 -4,-0.3 -3,-0.2 0.908 74.9 92.0 45.5 55.2 0.1 7.8 69.5 151 160 A T S - 0 0 53 -2,-0.2 3,-1.9 1,-0.1 4,-0.2 -0.983 18.5-126.1-152.1 140.6 27.6 20.0 66.6 176 185 A E G > S+ 0 0 176 -2,-0.3 3,-2.2 1,-0.3 4,-0.1 0.709 100.7 75.8 -59.7 -23.2 29.4 17.1 68.1 177 186 A L G > S+ 0 0 24 1,-0.3 3,-2.6 2,-0.2 -1,-0.3 0.704 75.3 80.3 -64.5 -15.2 30.8 19.1 71.0 178 187 A L G X S+ 0 0 27 -3,-1.9 3,-1.6 1,-0.3 -1,-0.3 0.788 79.4 70.7 -59.1 -24.4 27.3 18.8 72.5 179 188 A G G < S+ 0 0 66 -3,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.643 93.9 54.1 -67.3 -13.1 28.5 15.4 73.5 180 189 A R G < S+ 0 0 191 -3,-2.6 2,-0.5 -4,-0.1 -1,-0.3 0.252 96.7 73.7-104.4 10.7 30.8 17.1 76.1 181 190 A V S X S- 0 0 15 -3,-1.6 3,-0.8 -4,-0.1 2,-0.1 -0.993 84.4-123.6-124.4 126.2 28.1 19.1 77.8 182 191 A T T 3 S+ 0 0 96 -2,-0.5 -2,-0.1 1,-0.2 -3,-0.0 -0.404 83.7 12.2 -74.9 144.4 25.7 17.2 80.0 183 192 A G T 3> S+ 0 0 16 -2,-0.1 4,-1.4 3,-0.1 -1,-0.2 0.774 72.9 138.8 67.7 29.8 21.9 17.3 79.6 184 193 A T H <> S+ 0 0 26 -3,-0.8 4,-1.9 -6,-0.3 5,-0.1 0.879 75.9 50.3 -72.3 -35.8 21.9 18.9 76.1 185 194 A G H > S+ 0 0 24 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.867 108.8 54.0 -66.7 -32.5 19.1 16.6 75.0 186 195 A C H > S+ 0 0 11 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.829 103.5 55.2 -69.2 -32.0 17.3 17.6 78.2 187 196 A M H X S+ 0 0 0 -4,-1.4 4,-2.6 2,-0.2 -1,-0.2 0.918 107.2 50.6 -65.2 -42.1 17.7 21.2 77.1 188 197 A V H X S+ 0 0 7 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.886 108.4 51.5 -62.9 -39.3 16.0 20.3 73.8 189 198 A A H X S+ 0 0 0 -4,-1.9 4,-1.4 2,-0.2 -1,-0.2 0.918 111.2 48.0 -63.9 -42.2 13.1 18.7 75.7 190 199 A A H X S+ 0 0 0 -4,-2.2 4,-1.0 1,-0.2 -2,-0.2 0.913 112.5 47.9 -64.5 -43.0 12.7 21.8 77.8 191 200 A L H >X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 3,-0.5 0.871 105.8 58.7 -65.4 -37.0 12.7 24.1 74.8 192 201 A T H 3X S+ 0 0 0 -4,-2.3 4,-3.1 1,-0.3 -1,-0.2 0.858 98.3 61.2 -59.9 -34.4 10.2 21.8 73.1 193 202 A G H 3X S+ 0 0 0 -4,-1.4 4,-0.6 1,-0.2 -1,-0.3 0.883 105.3 46.6 -59.7 -38.2 8.0 22.5 76.0 194 203 A A H X< S+ 0 0 0 -4,-1.0 3,-0.5 -3,-0.5 4,-0.5 0.923 114.7 46.0 -69.9 -44.5 8.0 26.2 75.0 195 204 A F H >X S+ 0 0 0 -4,-2.1 3,-1.4 1,-0.2 4,-1.2 0.887 107.9 55.6 -66.5 -39.4 7.4 25.5 71.3 196 205 A V H 3< S+ 0 0 11 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.697 97.8 65.1 -69.3 -15.7 4.6 23.0 72.0 197 206 A A T << S+ 0 0 32 -4,-0.6 -1,-0.3 -3,-0.5 -2,-0.2 0.726 115.7 28.2 -76.4 -20.3 2.8 25.7 74.0 198 207 A V T <4 S+ 0 0 20 -3,-1.4 2,-0.3 -4,-0.5 -2,-0.2 0.458 126.2 26.3-120.2 -3.3 2.4 27.8 70.8 199 208 A T S < S- 0 0 21 -4,-1.2 -1,-0.2 -189,-0.0 5,-0.1 -0.988 90.9 -74.3-155.8 159.6 2.3 25.3 67.9 200 209 A E > - 0 0 147 -2,-0.3 4,-2.8 1,-0.1 3,-0.3 -0.199 51.0-104.8 -58.8 148.5 1.4 21.7 67.2 201 210 A P H > S+ 0 0 19 0, 0.0 4,-2.5 0, 0.0 5,-0.3 0.767 114.0 49.5 -39.8 -51.0 3.8 18.8 68.4 202 211 A L H > S+ 0 0 11 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.953 119.1 37.5 -62.9 -49.0 5.4 17.9 65.1 203 212 A K H > S+ 0 0 80 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.844 116.3 54.6 -70.5 -34.0 6.3 21.5 64.1 204 213 A A H X S+ 0 0 0 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.945 111.9 41.9 -64.9 -49.5 7.1 22.4 67.7 205 214 A T H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.907 115.1 50.4 -65.8 -42.6 9.6 19.6 68.2 206 215 A T H X S+ 0 0 0 -4,-2.0 4,-2.2 -5,-0.3 5,-0.2 0.917 111.0 50.2 -61.7 -42.3 11.2 20.1 64.8 207 216 A S H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.884 108.9 51.7 -63.1 -39.1 11.5 23.8 65.6 208 217 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 5,-0.3 0.911 110.8 47.5 -64.4 -42.7 13.2 23.1 68.9 209 218 A L H X S+ 0 0 6 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.880 114.5 45.6 -67.2 -39.6 15.8 20.8 67.3 210 219 A V H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.945 114.6 47.7 -69.0 -47.9 16.6 23.2 64.5 211 220 A T H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.932 117.6 41.0 -58.9 -48.1 16.8 26.2 66.9 212 221 A F H X S+ 0 0 7 -4,-2.5 4,-2.1 -5,-0.2 -1,-0.2 0.880 113.3 54.3 -69.3 -37.8 19.0 24.4 69.4 213 222 A G H X S+ 0 0 4 -4,-2.1 4,-1.7 -5,-0.3 -39,-0.6 0.892 110.4 46.2 -62.3 -40.7 21.1 22.7 66.6 214 223 A I H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.890 109.2 54.8 -68.4 -40.1 21.9 26.1 65.1 215 224 A A H X S+ 0 0 0 -4,-2.0 4,-2.5 -5,-0.2 -2,-0.2 0.890 107.3 52.0 -60.4 -37.3 22.7 27.6 68.6 216 225 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.910 110.0 47.3 -65.0 -43.5 25.2 24.7 68.9 217 226 A E H X S+ 0 0 31 -4,-1.7 4,-1.5 1,-0.2 -2,-0.2 0.927 114.5 46.8 -63.6 -45.0 26.8 25.5 65.6 218 227 A K H X S+ 0 0 26 -4,-2.8 4,-1.0 1,-0.2 -2,-0.2 0.864 110.6 52.7 -65.3 -37.7 27.0 29.2 66.5 219 228 A A H >X S+ 0 0 0 -4,-2.5 4,-2.2 -5,-0.2 3,-0.8 0.923 107.2 51.7 -65.7 -42.4 28.4 28.5 69.9 220 229 A Y H 3< S+ 0 0 73 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.863 100.7 62.3 -63.2 -34.0 31.1 26.4 68.5 221 230 A E H 3< S+ 0 0 86 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.854 116.5 32.1 -58.6 -33.1 32.1 29.2 66.1 222 231 A E H << S+ 0 0 88 -4,-1.0 2,-0.3 -3,-0.8 -2,-0.2 0.676 129.1 31.8 -96.5 -23.1 32.9 31.3 69.2 223 232 A A < - 0 0 7 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.0 -0.925 50.2-177.2-145.2 116.6 34.1 28.6 71.6 224 233 A K + 0 0 89 -2,-0.3 -4,-0.1 -3,-0.1 -1,-0.1 0.458 67.3 71.5 -89.9 -3.8 35.9 25.3 70.8 225 234 A Y S > S- 0 0 170 1,-0.1 4,-2.9 -5,-0.0 5,-0.3 -0.900 86.8-111.4-120.1 147.9 36.1 23.9 74.3 226 235 A P H > S+ 0 0 54 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.736 109.6 46.2 -39.7 -48.9 33.3 22.4 76.6 227 236 A G H > S+ 0 0 52 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.973 120.2 36.2 -66.9 -55.5 33.1 25.1 79.3 228 237 A S H > S+ 0 0 72 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.841 116.1 56.5 -66.0 -34.0 33.1 28.2 77.0 229 238 A F H X S+ 0 0 0 -4,-2.9 4,-1.0 2,-0.2 -1,-0.2 0.915 104.1 52.9 -63.5 -43.7 30.9 26.3 74.5 230 239 A H H >X S+ 0 0 52 -4,-1.9 3,-0.8 -5,-0.3 4,-0.8 0.922 108.7 50.1 -57.5 -46.4 28.3 25.6 77.2 231 240 A V H >X S+ 0 0 84 -4,-1.6 4,-1.2 1,-0.2 3,-0.7 0.899 106.6 54.9 -59.8 -43.3 28.1 29.3 78.0 232 241 A K H 3X S+ 0 0 53 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.680 92.5 72.0 -67.2 -18.3 27.7 30.3 74.4 233 242 A L H - 0 0 70 1,-0.0 4,-2.4 -232,-0.0 5,-0.2 -0.768 56.1 -68.6-144.4-170.3 16.6 35.2 64.9 242 251 A E H > S+ 0 0 69 -2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.908 127.4 49.0 -55.6 -47.9 14.9 35.1 61.5 243 252 A N H > S+ 0 0 97 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.908 111.6 48.8 -61.2 -43.5 18.1 35.8 59.5 244 253 A V H > S+ 0 0 15 2,-0.2 4,-2.5 1,-0.2 5,-0.4 0.916 113.1 47.1 -63.8 -42.6 20.2 33.2 61.4 245 254 A I H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.930 111.8 51.4 -64.0 -44.0 17.5 30.6 60.9 246 255 A R H < S+ 0 0 146 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.886 118.5 36.9 -59.4 -41.3 17.2 31.5 57.2 247 256 A T H < S+ 0 0 88 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.728 128.4 30.4 -86.4 -24.1 21.0 31.2 56.7 248 257 A Y H < S+ 0 0 59 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.682 82.4 117.2-109.4 -22.5 21.8 28.2 59.0 249 258 A A < - 0 0 30 -4,-2.5 2,-0.4 -5,-0.4 -38,-0.0 -0.220 35.1-176.6 -55.2 131.0 18.7 25.9 59.1 250 259 A K + 0 0 112 -40,-0.1 -78,-2.9 2,-0.0 -77,-0.7 -0.851 32.8 126.6-129.6 91.2 19.3 22.4 57.7 251 260 A V E +H 171 0A 26 -2,-0.4 2,-0.3 -80,-0.2 -80,-0.2 -0.997 27.6 177.5-149.6 146.1 16.0 20.6 57.7 252 261 A R E -H 170 0A 118 -82,-2.0 -82,-2.8 -2,-0.3 2,-0.4 -0.995 32.2-112.6-149.9 152.2 13.8 18.8 55.3 253 262 A E E -H 169 0A 86 -2,-0.3 -84,-0.3 -84,-0.2 2,-0.2 -0.717 39.3-138.1 -85.5 135.7 10.5 16.9 55.2 254 263 A V E H 168 0A 11 -86,-3.1 -86,-0.5 -2,-0.4 -1,-0.0 -0.576 360.0 360.0 -97.0 157.9 11.0 13.2 54.5 255 264 A E 0 0 160 -2,-0.2 -1,-0.2 -88,-0.1 -87,-0.0 0.967 360.0 360.0 69.7 360.0 9.2 10.7 52.2