==== 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 26-APR-07 2YXL . COMPND 2 MOLECULE: 450AA LONG HYPOTHETICAL FMU PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR Y.HIKIDA,M.KURATANI,Y.BESSHO,R.ISHII,S.SEKINE,S.YOKOYAMA,RIK . 444 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19487.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 316 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 3 0.7 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 . 25 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 171 38.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 3 0 0 0 0 3 4 1 0 2 0 1 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 RESIDUES PER ALPHA HELIX . 1 0 1 2 0 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 PARALLEL BRIDGES PER LADDER . 0 2 3 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 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 6 A K 0 0 165 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0-114.1 5.2 88.7 -18.5 2 7 A K - 0 0 126 1,-0.0 2,-0.7 0, 0.0 94,-0.1 -0.235 360.0 -61.2-113.0-162.7 5.3 89.5 -14.7 3 8 A L B -a 97 0A 25 93,-1.2 95,-2.9 92,-0.2 2,-0.6 -0.801 46.5-175.5 -92.9 111.0 3.0 90.6 -11.9 4 9 A S - 0 0 89 -2,-0.7 95,-0.1 93,-0.2 0, 0.0 -0.929 0.7-176.1-109.6 113.2 1.4 94.0 -12.6 5 10 A I - 0 0 3 -2,-0.6 99,-0.2 93,-0.2 5,-0.1 -0.942 19.5-134.9-110.7 123.6 -0.8 95.4 -9.7 6 11 A P >> - 0 0 44 0, 0.0 4,-1.8 0, 0.0 3,-0.8 -0.262 31.2-100.4 -68.3 161.7 -2.7 98.7 -10.2 7 12 A P H 3> S+ 0 0 43 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.859 124.3 50.9 -53.4 -43.1 -2.7 101.5 -7.5 8 13 A K H 3> S+ 0 0 73 1,-0.2 4,-1.1 2,-0.2 31,-0.1 0.794 109.0 53.5 -65.2 -29.0 -6.1 100.5 -6.2 9 14 A G H <> S+ 0 0 0 -3,-0.8 4,-1.7 2,-0.2 -1,-0.2 0.860 106.6 50.8 -71.4 -39.1 -4.9 96.9 -6.0 10 15 A I H X S+ 0 0 0 -4,-1.8 4,-1.4 1,-0.2 -2,-0.2 0.906 112.3 46.0 -64.8 -43.6 -1.8 98.0 -3.9 11 16 A R H X S+ 0 0 76 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.786 108.7 61.7 -68.3 -26.6 -4.1 99.9 -1.5 12 17 A A H X S+ 0 0 0 -4,-1.1 4,-2.2 2,-0.2 -2,-0.2 0.936 105.6 39.2 -68.2 -52.4 -6.4 96.9 -1.4 13 18 A I H X S+ 0 0 0 -4,-1.7 4,-3.0 2,-0.2 5,-0.2 0.858 114.2 55.7 -70.1 -35.1 -4.1 94.2 0.0 14 19 A I H X S+ 0 0 0 -4,-1.4 4,-2.6 2,-0.2 -2,-0.2 0.954 112.4 42.3 -58.7 -50.0 -2.5 96.6 2.5 15 20 A E H X S+ 0 0 4 -4,-1.9 4,-3.0 2,-0.2 -2,-0.2 0.867 115.3 50.8 -64.4 -36.7 -6.0 97.4 3.9 16 21 A A H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.899 113.1 44.8 -67.0 -41.7 -7.0 93.7 3.8 17 22 A I H < S+ 0 0 3 -4,-3.0 4,-0.4 2,-0.2 -2,-0.2 0.882 116.0 47.6 -69.5 -39.7 -3.8 92.7 5.6 18 23 A R H >< S+ 0 0 40 -4,-2.6 3,-1.1 -5,-0.2 4,-0.4 0.942 116.3 42.3 -64.8 -49.8 -4.3 95.6 8.1 19 24 A L H >X S+ 0 0 19 -4,-3.0 4,-2.6 1,-0.2 3,-1.1 0.780 102.8 69.2 -70.0 -26.7 -8.0 94.8 8.7 20 25 A G T 3< S+ 0 0 1 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.659 92.6 60.9 -63.5 -17.2 -7.3 91.1 8.9 21 26 A E T <4 S+ 0 0 32 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 0.772 118.0 25.5 -80.2 -28.6 -5.5 91.7 12.1 22 27 A I T <4 S+ 0 0 107 -3,-1.1 2,-0.6 -4,-0.4 -2,-0.2 0.593 113.3 66.8-113.5 -17.7 -8.6 93.1 13.8 23 28 A I S < S- 0 0 58 -4,-2.6 6,-0.3 3,-0.1 -1,-0.1 -0.939 79.8-132.8-111.7 118.4 -11.5 91.5 12.0 24 29 A K S S+ 0 0 71 -2,-0.6 2,-0.1 2,-0.1 -3,-0.0 -0.956 87.0 36.4-122.1 138.9 -11.8 87.7 12.3 25 30 A P S > S- 0 0 43 0, 0.0 3,-1.7 0, 0.0 4,-0.5 0.585 87.3-138.9 -70.5 152.6 -12.2 85.6 10.3 26 31 A S T 3> S+ 0 0 0 1,-0.3 4,-2.2 2,-0.2 3,-0.2 0.596 92.9 78.3 -61.8 -15.7 -10.0 87.5 7.9 27 32 A Q H 3> S+ 0 0 48 1,-0.2 4,-2.8 2,-0.2 -1,-0.3 0.882 90.9 54.6 -57.0 -41.6 -12.2 86.8 4.9 28 33 A Y H <> S+ 0 0 86 -3,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.837 108.5 49.3 -60.4 -35.8 -14.6 89.5 6.2 29 34 A A H > S+ 0 0 0 -4,-0.5 4,-2.5 -6,-0.3 -2,-0.2 0.891 110.4 49.2 -70.6 -42.2 -11.6 91.9 6.2 30 35 A K H X S+ 0 0 28 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.929 112.9 47.7 -62.1 -47.0 -10.6 90.9 2.6 31 36 A R H X S+ 0 0 86 -4,-2.8 4,-2.1 1,-0.2 5,-0.2 0.938 112.9 48.7 -57.7 -50.8 -14.2 91.4 1.4 32 37 A E H X S+ 0 0 78 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.909 114.0 45.1 -56.4 -48.3 -14.4 94.8 3.2 33 38 A A H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.856 112.0 51.5 -67.3 -38.5 -11.1 96.1 1.8 34 39 A F H <>S+ 0 0 4 -4,-2.2 5,-2.6 2,-0.2 -1,-0.2 0.869 112.8 44.5 -69.1 -38.7 -11.8 94.9 -1.8 35 40 A K H <5S+ 0 0 83 -4,-2.1 3,-0.4 3,-0.2 -1,-0.2 0.794 111.8 54.7 -73.6 -31.0 -15.2 96.5 -2.0 36 41 A K H <5S+ 0 0 101 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.885 114.9 38.3 -67.0 -41.3 -13.8 99.7 -0.4 37 42 A H T <5S- 0 0 24 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.230 114.8-113.4 -99.3 11.8 -11.1 100.0 -3.1 38 43 A D T 5 + 0 0 94 -3,-0.4 2,-1.3 1,-0.2 3,-0.3 0.937 43.4 175.5 58.0 58.4 -13.3 98.8 -6.0 39 44 A V < + 0 0 10 -5,-2.6 -1,-0.2 1,-0.2 -5,-0.0 -0.725 19.7 147.8 -90.7 84.8 -11.8 95.5 -7.0 40 45 A E + 0 0 158 -2,-1.3 -1,-0.2 -5,-0.0 2,-0.1 0.843 39.6 92.9 -86.9 -39.6 -14.4 94.6 -9.6 41 46 A E > - 0 0 109 -3,-0.3 4,-2.4 1,-0.1 5,-0.1 -0.343 66.3-147.7 -62.6 131.7 -12.1 92.6 -12.0 42 47 A A H > S+ 0 0 54 2,-0.2 4,-2.2 1,-0.2 -1,-0.1 0.809 98.0 56.0 -69.0 -33.1 -12.0 88.9 -11.4 43 48 A W H > S+ 0 0 47 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.896 112.8 40.5 -66.6 -42.9 -8.4 88.6 -12.5 44 49 A L H > S+ 0 0 8 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.901 113.0 55.2 -70.4 -43.1 -7.3 91.2 -9.9 45 50 A N H X S+ 0 0 23 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.892 111.5 45.5 -54.4 -43.5 -9.6 89.7 -7.3 46 51 A R H X S+ 0 0 107 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.949 114.1 46.6 -65.3 -53.4 -7.9 86.3 -7.8 47 52 A V H X S+ 0 0 47 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.907 116.0 44.7 -57.6 -47.1 -4.3 87.7 -7.8 48 53 A L H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 -1,-0.2 0.837 112.5 52.1 -69.7 -33.8 -4.9 89.8 -4.7 49 54 A T H X S+ 0 0 24 -4,-1.7 4,-2.3 -5,-0.3 5,-0.2 0.904 109.0 50.6 -65.6 -44.0 -6.7 86.9 -2.9 50 55 A M H X S+ 0 0 56 -4,-2.6 4,-1.7 2,-0.2 -2,-0.2 0.914 112.9 45.8 -58.5 -45.8 -3.8 84.6 -3.7 51 56 A I H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.911 108.7 57.7 -64.1 -43.4 -1.3 87.2 -2.2 52 57 A F H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.933 111.6 39.8 -50.4 -54.9 -3.6 87.7 0.8 53 58 A Y H X S+ 0 0 61 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.773 110.9 58.6 -70.8 -27.8 -3.5 84.0 1.8 54 59 A D H X S+ 0 0 2 -4,-1.7 4,-1.7 -5,-0.2 -1,-0.2 0.896 109.6 44.6 -65.3 -40.7 0.2 83.8 0.9 55 60 A I H X S+ 0 0 0 -4,-2.4 4,-0.6 2,-0.2 -2,-0.2 0.933 114.3 48.3 -67.4 -48.0 0.9 86.5 3.5 56 61 A M H >< S+ 0 0 4 -4,-2.2 3,-0.8 1,-0.2 4,-0.3 0.927 113.1 48.9 -57.0 -46.7 -1.4 85.0 6.1 57 62 A K H 3< S+ 0 0 17 -4,-2.5 -1,-0.2 1,-0.2 3,-0.2 0.853 122.6 31.4 -62.0 -39.3 0.2 81.5 5.5 58 63 A K H >X S+ 0 0 19 -4,-1.7 4,-2.9 1,-0.2 3,-1.1 0.218 82.0 123.5-106.3 13.1 3.8 82.8 5.8 59 64 A Q H S+ 0 0 11 -4,-0.3 4,-1.4 2,-0.2 -1,-0.3 0.803 115.1 46.2 -64.2 -32.6 5.6 84.5 11.0 61 66 A L H <> S+ 0 0 2 -3,-1.1 4,-1.5 2,-0.2 -2,-0.2 0.891 111.2 51.5 -77.6 -42.0 8.4 84.0 8.4 62 67 A I H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 3,-0.3 0.916 108.5 53.2 -55.9 -45.7 7.7 87.3 6.7 63 68 A D H X S+ 0 0 20 -4,-2.6 4,-2.5 -5,-0.3 -1,-0.2 0.883 104.3 54.6 -59.8 -42.3 7.9 89.0 10.2 64 69 A K H X S+ 0 0 94 -4,-1.4 4,-1.4 2,-0.2 -1,-0.2 0.846 109.4 48.7 -59.3 -36.3 11.4 87.4 10.8 65 70 A V H X S+ 0 0 3 -4,-1.5 4,-2.1 -3,-0.3 -2,-0.2 0.916 108.8 52.4 -68.0 -45.4 12.5 88.9 7.5 66 71 A I H X S+ 0 0 2 -4,-2.4 4,-3.3 1,-0.2 5,-0.5 0.902 107.7 52.9 -56.7 -42.1 11.1 92.3 8.5 67 72 A K H X S+ 0 0 122 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.867 107.7 50.9 -61.8 -39.0 13.1 92.1 11.8 68 73 A E H < S+ 0 0 106 -4,-1.4 -1,-0.2 2,-0.2 -2,-0.2 0.900 119.2 36.5 -64.2 -42.2 16.3 91.4 10.0 69 74 A I H < S+ 0 0 31 -4,-2.1 -2,-0.2 1,-0.1 -3,-0.2 0.942 127.7 33.1 -76.4 -50.7 15.9 94.4 7.7 70 75 A V H < S- 0 0 28 -4,-3.3 -3,-0.2 2,-0.2 -2,-0.2 0.842 100.0-124.4 -80.3 -38.1 14.3 96.9 10.1 71 76 A G S < S+ 0 0 54 -4,-1.8 2,-0.3 -5,-0.5 -4,-0.1 0.125 80.6 57.3 112.9 -20.1 16.0 95.8 13.4 72 77 A V S S- 0 0 60 -6,-0.3 -1,-0.3 1,-0.0 -2,-0.2 -0.916 95.8 -79.7-135.4 162.2 12.9 95.1 15.5 73 78 A T > - 0 0 53 -2,-0.3 3,-1.2 1,-0.1 4,-0.2 -0.364 36.4-131.0 -55.7 136.9 9.8 92.9 15.5 74 79 A P G > S+ 0 0 1 0, 0.0 3,-1.1 0, 0.0 8,-0.2 0.635 98.8 82.0 -65.7 -11.6 7.1 94.5 13.2 75 80 A L G 3 S+ 0 0 108 1,-0.2 7,-0.0 7,-0.1 -2,-0.0 0.754 86.9 51.9 -66.3 -25.8 4.8 93.9 16.1 76 81 A I G < S+ 0 0 124 -3,-1.2 -1,-0.2 2,-0.1 2,-0.1 0.531 97.8 91.2 -85.8 -7.5 5.9 97.2 17.9 77 82 A L S < S- 0 0 30 -3,-1.1 -4,-0.0 -4,-0.2 0, 0.0 -0.397 93.3 -78.7 -85.3 161.4 5.3 99.2 14.7 78 83 A D > - 0 0 57 1,-0.1 4,-2.8 -2,-0.1 5,-0.2 -0.300 43.5-118.9 -53.9 141.5 2.1 101.0 13.6 79 84 A P H > S+ 0 0 35 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.798 112.0 48.5 -60.2 -35.7 -0.5 98.7 12.1 80 85 A W H > S+ 0 0 26 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.887 113.0 48.1 -73.2 -39.5 -0.5 100.3 8.6 81 86 A L H > S+ 0 0 9 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.953 111.9 49.2 -61.8 -51.2 3.3 100.2 8.4 82 87 A R H X S+ 0 0 20 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.907 112.8 47.9 -54.4 -46.9 3.4 96.5 9.5 83 88 A A H X S+ 0 0 2 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.910 112.9 47.9 -61.4 -44.7 0.7 95.6 6.9 84 89 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.913 111.5 50.0 -63.9 -43.2 2.6 97.5 4.2 85 90 A L H X S+ 0 0 1 -4,-3.0 4,-2.6 2,-0.2 5,-0.2 0.897 110.6 50.1 -62.5 -41.0 5.9 95.9 5.1 86 91 A R H X S+ 0 0 4 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.915 112.0 47.8 -62.1 -44.9 4.3 92.4 5.0 87 92 A V H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.923 114.6 46.0 -60.7 -46.9 2.8 93.1 1.6 88 93 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.895 112.8 48.3 -66.8 -43.6 6.1 94.4 0.2 89 94 A V H X S+ 0 0 2 -4,-2.6 4,-2.4 2,-0.2 5,-0.2 0.906 113.7 47.8 -64.2 -42.6 8.3 91.6 1.6 90 95 A D H X>S+ 0 0 0 -4,-2.2 4,-2.0 -5,-0.2 5,-0.7 0.895 114.3 45.9 -64.7 -42.5 5.8 88.9 0.3 91 96 A I H X5S+ 0 0 0 -4,-2.2 4,-1.1 -5,-0.2 5,-0.4 0.918 115.9 45.9 -67.6 -43.3 5.7 90.5 -3.2 92 97 A A H <5S+ 0 0 27 -4,-2.6 4,-0.2 1,-0.2 -2,-0.2 0.870 120.0 38.2 -67.8 -39.9 9.5 91.0 -3.4 93 98 A L H <5S+ 0 0 44 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.825 132.9 14.1 -81.7 -33.3 10.4 87.5 -2.1 94 99 A F H <5S+ 0 0 73 -4,-2.0 -3,-0.2 -5,-0.2 -2,-0.1 0.721 118.6 49.3-119.7 -28.4 7.7 85.4 -3.8 95 100 A H S <> - 0 0 25 -95,-2.9 4,-1.9 1,-0.1 3,-0.8 -0.466 36.3-100.0 -78.5 158.7 6.9 94.1 -12.7 99 104 A S H 3> S+ 0 0 104 1,-0.3 4,-1.6 2,-0.2 5,-0.1 0.783 124.1 54.9 -50.2 -35.2 8.6 97.5 -12.6 100 105 A Q H 3> S+ 0 0 99 2,-0.2 4,-2.5 1,-0.2 -1,-0.3 0.895 106.7 50.3 -66.1 -42.0 5.2 99.2 -12.5 101 106 A T H <> S+ 0 0 0 -3,-0.8 4,-2.2 -98,-0.3 -2,-0.2 0.906 111.3 47.4 -62.7 -44.0 4.2 97.2 -9.4 102 107 A I H X S+ 0 0 46 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.830 112.2 52.0 -68.1 -30.9 7.4 98.1 -7.6 103 108 A K H X S+ 0 0 102 -4,-1.6 4,-2.5 -5,-0.3 5,-0.4 0.896 109.3 48.7 -67.2 -43.5 6.8 101.7 -8.6 104 109 A N H X>S+ 0 0 8 -4,-2.5 5,-1.7 1,-0.2 4,-1.2 0.838 109.7 52.6 -67.0 -34.5 3.3 101.5 -7.2 105 110 A L H <>S+ 0 0 0 -4,-2.2 5,-0.6 3,-0.2 -1,-0.2 0.883 112.6 46.2 -62.6 -40.5 4.7 100.1 -4.0 106 111 A R H <5S+ 0 0 32 -4,-1.6 -2,-0.2 3,-0.1 -1,-0.2 0.910 130.1 17.2 -70.7 -43.7 7.1 103.0 -3.8 107 112 A W H X5S+ 0 0 140 -4,-2.5 4,-1.4 3,-0.1 -3,-0.2 0.873 129.5 38.4-101.5 -45.1 4.7 105.8 -4.5 108 113 A K H X5S+ 0 0 86 -4,-1.2 4,-1.9 -5,-0.4 -3,-0.2 0.840 118.4 46.4 -82.7 -34.2 1.1 104.7 -4.0 109 114 A A H >< S+ 0 0 23 -4,-1.4 3,-0.5 -5,-0.3 -1,-0.2 0.914 105.7 49.8 -60.7 -46.2 0.6 108.2 5.2 115 120 A S H 3< S+ 0 0 87 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.765 112.9 47.2 -67.7 -26.5 -3.1 109.3 4.6 116 121 A R H 3< S- 0 0 92 -4,-1.2 -1,-0.2 -5,-0.1 -2,-0.2 0.635 136.7 -1.0 -84.9 -15.9 -4.2 106.6 7.1 117 122 A T S << S- 0 0 49 -4,-0.9 -3,-0.2 -3,-0.5 -2,-0.1 0.332 111.3 -44.2-133.9 -97.2 -1.5 107.7 9.7 118 123 A H >> - 0 0 92 -5,-0.3 3,-1.5 1,-0.1 4,-1.1 -0.984 45.4-110.3-149.8 147.3 1.1 110.4 9.3 119 124 A P H 3> S+ 0 0 69 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.815 113.1 65.5 -47.4 -35.3 3.5 111.5 6.5 120 125 A Y H 3> S+ 0 0 172 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.798 98.9 50.8 -61.7 -32.4 6.5 110.2 8.6 121 126 A V H <> S+ 0 0 25 -3,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.872 109.8 48.8 -76.1 -36.3 5.3 106.6 8.4 122 127 A G H X S+ 0 0 2 -4,-1.1 4,-2.5 2,-0.2 -2,-0.2 0.884 112.5 50.2 -63.0 -40.7 5.0 106.7 4.7 123 128 A M H X S+ 0 0 112 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.916 108.5 51.2 -62.8 -46.3 8.4 108.2 4.5 124 129 A Y H X S+ 0 0 84 -4,-2.1 4,-0.8 2,-0.2 -2,-0.2 0.890 111.7 48.0 -59.0 -42.6 9.9 105.5 6.7 125 130 A F H >X S+ 0 0 0 -4,-2.0 3,-1.3 2,-0.2 4,-1.3 0.941 109.7 52.6 -59.6 -50.2 8.3 102.9 4.4 126 131 A W H 3< S+ 0 0 93 -4,-2.5 4,-0.4 1,-0.3 3,-0.4 0.866 107.1 53.3 -53.4 -42.2 9.7 104.7 1.4 127 132 A D H 3< S+ 0 0 112 -4,-2.4 4,-0.3 1,-0.2 -1,-0.3 0.684 110.6 47.6 -67.1 -21.9 13.2 104.6 3.0 128 133 A L H S+ 0 0 90 -4,-0.4 4,-1.3 1,-0.2 -1,-0.2 0.878 108.6 54.0 -61.1 -41.6 15.3 99.3 -1.5 131 136 A K H 4 S+ 0 0 123 -3,-0.4 4,-0.4 -4,-0.3 -1,-0.2 0.887 109.4 49.7 -58.0 -41.5 16.5 97.2 1.5 132 137 A I H >< S+ 0 0 7 -4,-1.8 3,-0.8 1,-0.2 -2,-0.2 0.907 111.1 47.4 -64.7 -45.0 13.5 94.9 1.0 133 138 A F H 3< S+ 0 0 64 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.664 116.2 45.4 -73.5 -15.6 14.1 94.4 -2.7 134 139 A E T 3< S+ 0 0 131 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.381 83.5 127.9-104.1 -0.0 17.8 93.7 -2.1 135 140 A Y < - 0 0 32 -3,-0.8 -3,-0.1 -4,-0.4 -70,-0.0 -0.404 52.0-143.6 -66.5 126.8 17.3 91.3 0.8 136 141 A K - 0 0 156 -2,-0.2 2,-0.4 2,-0.0 -1,-0.1 -0.828 16.4-131.1 -93.2 111.0 19.1 88.0 0.4 137 142 A P + 0 0 90 0, 0.0 -72,-0.0 0, 0.0 -1,-0.0 -0.471 32.0 178.1 -65.2 117.3 17.0 85.1 1.9 138 143 A N - 0 0 105 -2,-0.4 2,-0.9 0, 0.0 -2,-0.0 -0.800 15.2-175.3-132.0 87.8 19.3 83.1 4.2 139 144 A P + 0 0 45 0, 0.0 6,-0.0 0, 0.0 0, 0.0 -0.762 17.3 161.1 -83.2 107.7 17.9 80.1 6.1 140 145 A K + 0 0 152 -2,-0.9 5,-0.0 4,-0.0 0, 0.0 0.925 44.6 73.4 -90.8 -57.7 20.8 78.9 8.3 141 146 A N S > S- 0 0 72 1,-0.1 4,-2.0 4,-0.0 5,-0.1 -0.118 75.4-130.1 -62.1 154.1 19.4 76.8 11.1 142 147 A E H > S+ 0 0 183 2,-0.2 4,-1.5 1,-0.2 -1,-0.1 0.772 117.0 52.4 -68.5 -28.4 18.1 73.3 10.7 143 148 A L H > S+ 0 0 82 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.893 108.8 47.0 -70.8 -45.1 15.1 74.7 12.6 144 149 A E H > S+ 0 0 33 2,-0.2 4,-1.5 1,-0.2 -2,-0.2 0.853 111.6 51.7 -66.1 -36.1 14.7 77.6 10.2 145 150 A E H X S+ 0 0 101 -4,-2.0 4,-1.0 2,-0.2 -1,-0.2 0.886 111.4 48.1 -64.9 -40.8 15.0 75.2 7.2 146 151 A L H X S+ 0 0 42 -4,-1.5 4,-1.7 1,-0.2 3,-0.4 0.908 109.4 51.9 -64.8 -45.7 12.2 73.1 8.8 147 152 A E H X>S+ 0 0 14 -4,-2.4 5,-1.2 1,-0.2 4,-1.1 0.814 108.3 52.7 -63.1 -32.6 10.0 76.1 9.4 148 153 A W H <5S+ 0 0 75 -4,-1.5 -1,-0.2 3,-0.2 -2,-0.2 0.749 106.7 52.1 -75.6 -26.3 10.3 77.2 5.8 149 154 A K H <5S+ 0 0 164 -4,-1.0 -2,-0.2 -3,-0.4 -1,-0.2 0.891 122.1 28.7 -76.4 -41.2 9.3 73.7 4.4 150 155 A Y H <5S- 0 0 33 -4,-1.7 -2,-0.2 2,-0.2 -1,-0.1 0.583 98.3-132.2 -93.2 -11.8 6.1 73.4 6.4 151 156 A L T <5S+ 0 0 22 -4,-1.1 -3,-0.2 -5,-0.2 -4,-0.1 0.944 70.8 109.3 54.6 52.3 5.4 77.2 6.6 152 157 A A S > - 0 0 13 0, 0.0 4,-2.2 0, 0.0 3,-0.8 -0.402 39.3-116.5 -69.8 149.6 6.4 77.5 13.7 154 159 A S H 3> S+ 0 0 27 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.809 112.6 55.7 -55.7 -38.5 8.7 74.9 15.2 155 160 A W H 3> S+ 0 0 62 2,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.857 110.0 46.1 -64.1 -37.4 6.5 74.2 18.2 156 161 A L H <> S+ 0 0 3 -3,-0.8 4,-2.9 2,-0.2 5,-0.2 0.927 110.9 51.7 -70.9 -47.4 3.5 73.5 16.0 157 162 A I H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.904 113.3 46.2 -53.2 -45.5 5.5 71.2 13.7 158 163 A E H X S+ 0 0 118 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.926 112.6 49.4 -63.1 -47.1 6.7 69.3 16.8 159 164 A R H < S+ 0 0 54 -4,-2.2 4,-0.3 1,-0.2 -2,-0.2 0.847 111.5 48.8 -64.0 -37.6 3.2 69.1 18.3 160 165 A V H >X>S+ 0 0 0 -4,-2.9 4,-3.2 1,-0.2 3,-1.6 0.904 106.8 56.7 -67.7 -42.2 1.7 67.8 15.0 161 166 A K H 3X5S+ 0 0 85 -4,-2.2 4,-1.1 1,-0.3 -2,-0.2 0.849 102.1 56.2 -56.0 -37.3 4.5 65.2 14.7 162 167 A G H 3<5S+ 0 0 58 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.627 117.6 35.3 -68.7 -14.7 3.4 63.9 18.2 163 168 A I H <45S+ 0 0 20 -3,-1.6 -2,-0.2 -4,-0.3 -1,-0.2 0.789 133.5 18.9-105.6 -42.3 -0.1 63.4 16.8 164 169 A L H ><5S+ 0 0 18 -4,-3.2 3,-1.8 1,-0.2 2,-0.4 0.688 73.5 179.0-109.5 -24.9 0.3 62.3 13.1 165 170 A G G >< S+ 0 0 67 -3,-1.8 4,-2.3 1,-0.2 -1,-0.3 0.445 76.3 96.7 -85.3 -1.1 1.5 61.9 8.1 168 173 A T H <> S+ 0 0 2 -3,-1.6 4,-2.0 1,-0.2 -1,-0.2 0.886 83.3 49.0 -56.8 -45.5 2.9 65.3 9.3 169 174 A E H > S+ 0 0 87 -3,-0.5 4,-2.1 -4,-0.3 -1,-0.2 0.914 112.0 48.5 -61.9 -45.0 4.2 66.3 5.9 170 175 A D H > S+ 0 0 73 -4,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.865 108.3 55.5 -63.6 -38.7 0.9 65.5 4.2 171 176 A F H X S+ 0 0 0 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.938 110.6 43.5 -57.9 -51.2 -1.0 67.5 6.8 172 177 A F H X S+ 0 0 1 -4,-2.0 4,-0.6 2,-0.2 -2,-0.2 0.847 111.2 55.8 -68.1 -33.2 1.0 70.6 6.2 173 178 A R H >X S+ 0 0 132 -4,-2.1 3,-0.9 1,-0.2 4,-0.9 0.946 108.2 48.2 -58.2 -49.2 0.8 70.0 2.4 174 179 A S H 3< S+ 0 0 14 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.798 113.7 45.8 -64.5 -31.8 -3.0 70.0 2.6 175 180 A V H 3< S+ 0 0 5 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.488 113.5 52.4 -88.4 -2.7 -3.1 73.2 4.7 176 181 A N H << S+ 0 0 25 -3,-0.9 -2,-0.2 -4,-0.6 -1,-0.2 0.543 83.9 110.9-103.4 -11.2 -0.7 74.8 2.4 177 182 A K < - 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