==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 17-JUN-03 1UGQ . COMPND 2 MOLECULE: NITRILE HYDRATASE ALPHA SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDONOCARDIA THERMOPHILA; . AUTHOR A.MIYANAGA,S.FUSHINOBU,K.ITO,H.SHOUN,T.WAKAGI . 431 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18646.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 279 64.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 7.2 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 0.2 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 . 21 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 138 32.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.9 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 3 2 2 1 0 3 0 0 0 4 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 PARALLEL BRIDGES PER LADDER . 0 1 1 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 2 A T 0 0 129 0, 0.0 2,-0.1 0, 0.0 217,-0.0 0.000 360.0 360.0 360.0 155.0 24.7 9.2 25.6 2 3 A E + 0 0 168 2,-0.0 2,-0.4 3,-0.0 3,-0.0 -0.416 360.0 176.6 -69.7 139.2 21.9 7.1 24.0 3 4 A N > - 0 0 53 -2,-0.1 3,-1.4 3,-0.1 -1,-0.0 -0.928 20.7-156.9-143.2 110.7 21.6 3.5 25.2 4 5 A I T 3 S+ 0 0 150 -2,-0.4 -1,-0.0 1,-0.3 -2,-0.0 0.606 93.8 58.9 -67.1 -9.2 18.6 1.5 23.7 5 6 A L T 3 S+ 0 0 145 2,-0.1 2,-0.3 -3,-0.0 -1,-0.3 0.635 85.0 102.1 -92.6 -15.0 18.8 -0.8 26.7 6 7 A R < - 0 0 94 -3,-1.4 -3,-0.1 1,-0.1 3,-0.1 -0.523 66.7-131.2 -81.7 133.4 18.2 1.9 29.3 7 8 A K - 0 0 131 -2,-0.3 -1,-0.1 1,-0.1 -4,-0.1 -0.135 42.5 -80.0 -66.6 170.9 14.9 2.5 31.1 8 9 A S > - 0 0 63 1,-0.1 4,-2.5 4,-0.0 5,-0.2 -0.340 37.0-113.5 -72.8 156.3 13.4 6.1 31.3 9 10 A D H > S+ 0 0 120 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.850 117.9 56.6 -57.8 -34.8 14.8 8.5 33.9 10 11 A E H > S+ 0 0 140 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.931 108.7 43.4 -64.1 -47.9 11.3 8.3 35.5 11 12 A E H > S+ 0 0 80 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.898 113.2 53.1 -65.8 -39.2 11.3 4.5 35.9 12 13 A I H X S+ 0 0 36 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.944 110.3 47.0 -60.4 -48.4 14.9 4.6 37.1 13 14 A Q H X S+ 0 0 66 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.879 111.1 51.9 -61.5 -39.2 14.1 7.2 39.8 14 15 A K H X S+ 0 0 122 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.892 112.3 45.6 -65.3 -39.8 11.0 5.2 40.9 15 16 A E H X S+ 0 0 41 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.923 113.9 47.6 -68.7 -47.1 13.0 2.0 41.3 16 17 A I H X S+ 0 0 10 -4,-2.5 4,-2.9 1,-0.2 5,-0.3 0.917 108.4 55.8 -61.0 -44.5 15.9 3.7 43.2 17 18 A T H X S+ 0 0 60 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.910 109.9 45.7 -55.4 -44.2 13.5 5.5 45.5 18 19 A A H X S+ 0 0 5 -4,-1.5 4,-1.8 2,-0.2 -1,-0.2 0.897 113.1 49.3 -66.9 -42.2 11.9 2.2 46.5 19 20 A R H X S+ 0 0 80 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.886 113.3 46.9 -65.0 -39.8 15.3 0.5 47.0 20 21 A V H X S+ 0 0 2 -4,-2.9 4,-2.8 2,-0.2 -2,-0.2 0.904 111.2 49.7 -69.7 -42.9 16.6 3.3 49.1 21 22 A K H X S+ 0 0 43 -4,-2.3 4,-2.1 -5,-0.3 -1,-0.2 0.862 112.0 50.4 -65.4 -33.4 13.5 3.6 51.3 22 23 A A H X S+ 0 0 0 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.955 112.6 44.1 -68.2 -50.4 13.7 -0.2 51.9 23 24 A L H X S+ 0 0 1 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.917 113.0 54.1 -59.9 -41.7 17.4 -0.1 52.9 24 25 A E H X S+ 0 0 18 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.899 104.2 54.0 -59.5 -42.8 16.6 2.9 55.0 25 26 A S H X S+ 0 0 1 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.875 111.1 46.9 -61.3 -36.1 13.8 1.1 56.9 26 27 A M H X S+ 0 0 12 -4,-1.6 4,-1.7 2,-0.2 -2,-0.2 0.930 111.0 48.5 -72.5 -45.7 16.3 -1.7 57.7 27 28 A L H <>S+ 0 0 0 -4,-2.5 5,-1.9 1,-0.2 6,-0.8 0.871 111.5 52.9 -62.2 -34.9 19.1 0.5 58.9 28 29 A I H ><5S+ 0 0 4 -4,-2.3 3,-1.4 -5,-0.2 -1,-0.2 0.927 107.1 50.1 -65.6 -45.2 16.6 2.4 61.0 29 30 A E H 3<5S+ 0 0 111 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.814 106.1 57.5 -63.5 -28.6 15.4 -0.9 62.7 30 31 A Q T 3<5S- 0 0 78 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.621 113.2-123.1 -75.5 -13.1 19.0 -1.8 63.4 31 32 A G T < 5S+ 0 0 20 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.661 85.7 104.1 80.4 17.3 19.3 1.5 65.3 32 33 A I S - 0 0 2 -2,-0.4 4,-1.7 1,-0.1 5,-0.1 -0.914 41.2-114.4-136.2 162.2 17.7 8.0 62.2 35 36 A T H > S+ 0 0 49 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.876 115.9 54.4 -67.0 -36.0 15.7 10.8 60.5 36 37 A S H > S+ 0 0 35 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.886 107.0 51.2 -65.3 -36.3 17.5 13.5 62.5 37 38 A M H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.908 111.2 48.8 -65.2 -41.1 20.9 12.1 61.5 38 39 A I H X S+ 0 0 7 -4,-1.7 4,-2.1 1,-0.2 -2,-0.2 0.941 113.3 46.1 -62.5 -49.0 19.8 12.2 57.8 39 40 A D H X S+ 0 0 97 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.868 110.5 53.4 -64.1 -37.5 18.5 15.8 58.2 40 41 A R H X S+ 0 0 42 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.933 109.7 46.8 -65.5 -45.3 21.6 17.0 60.0 41 42 A M H X S+ 0 0 2 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.926 115.1 46.4 -61.8 -43.7 24.0 15.7 57.3 42 43 A A H X S+ 0 0 4 -4,-2.1 4,-1.1 1,-0.2 5,-0.2 0.902 110.2 54.1 -64.3 -42.6 21.8 17.2 54.5 43 44 A E H >X>S+ 0 0 91 -4,-2.6 4,-1.9 1,-0.2 5,-0.7 0.915 105.5 53.5 -58.2 -46.2 21.5 20.5 56.4 44 45 A I H 3X>S+ 0 0 0 -4,-2.2 5,-3.0 1,-0.2 4,-1.6 0.915 115.0 38.0 -58.4 -46.2 25.3 20.9 56.7 45 46 A Y H 3<5S+ 0 0 8 -4,-1.6 75,-0.3 3,-0.2 -1,-0.2 0.512 116.7 50.5 -88.5 -1.8 26.0 20.5 53.0 46 47 A E H <<5S+ 0 0 76 -4,-1.1 -1,-0.2 -3,-0.6 -2,-0.2 0.681 133.3 6.2-101.4 -23.7 23.1 22.4 51.7 47 48 A N H <5S+ 0 0 121 -4,-1.9 -3,-0.2 -5,-0.2 -2,-0.2 0.601 130.4 39.2-133.1 -20.6 23.6 25.5 53.9 48 49 A E T <> S- 0 0 10 -2,-0.7 3,-2.0 66,-0.3 4,-0.6 -0.925 74.0 -76.0-156.2-179.8 30.2 25.3 50.4 51 52 A P H 3> S+ 0 0 43 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.588 112.9 78.0 -63.2 -10.1 32.6 27.0 48.0 52 53 A H H 3> S+ 0 0 100 2,-0.2 4,-1.2 1,-0.2 66,-0.1 0.783 91.5 55.1 -69.9 -23.1 32.1 30.3 49.8 53 54 A L H <> S+ 0 0 31 -3,-2.0 4,-1.4 64,-0.2 3,-0.4 0.933 107.3 47.2 -72.9 -45.6 34.5 28.8 52.4 54 55 A G H X S+ 0 0 0 63,-2.1 4,-2.5 -4,-0.6 -2,-0.2 0.874 107.5 58.6 -61.4 -35.8 37.2 28.1 49.8 55 56 A A H X S+ 0 0 7 -4,-2.0 4,-2.6 62,-0.3 -1,-0.2 0.849 101.4 54.8 -62.2 -35.7 36.6 31.7 48.4 56 57 A K H X S+ 0 0 104 -4,-1.2 4,-1.4 -3,-0.4 -1,-0.2 0.870 108.4 48.4 -65.9 -37.8 37.5 33.1 51.8 57 58 A V H X S+ 0 0 0 -4,-1.4 4,-2.2 2,-0.2 3,-0.3 0.957 111.8 50.4 -66.3 -49.3 40.8 31.2 51.8 58 59 A V H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.922 110.1 47.4 -54.6 -51.8 41.6 32.4 48.3 59 60 A V H X S+ 0 0 5 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.807 110.6 52.8 -64.2 -28.8 40.9 36.1 49.0 60 61 A K H X S+ 0 0 44 -4,-1.4 4,-0.8 -3,-0.3 8,-0.3 0.904 111.2 46.6 -71.6 -40.3 43.0 36.0 52.1 61 62 A A H < S+ 0 0 3 -4,-2.2 3,-0.3 1,-0.2 7,-0.3 0.862 110.4 53.7 -67.6 -36.6 45.9 34.5 50.1 62 63 A W H < S+ 0 0 28 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.818 121.0 31.5 -66.4 -31.2 45.3 37.2 47.4 63 64 A T H < S+ 0 0 58 -4,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.338 117.5 55.1-110.4 5.7 45.6 39.9 50.0 64 65 A D X - 0 0 50 -4,-0.8 4,-2.6 -3,-0.3 -1,-0.2 -0.765 57.3-171.1-143.7 92.4 48.1 38.4 52.5 65 66 A P H > S+ 0 0 90 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.843 90.0 49.9 -49.8 -43.0 51.4 37.2 51.1 66 67 A E H > S+ 0 0 101 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.908 110.2 48.6 -66.9 -42.8 52.4 35.6 54.4 67 68 A F H > S+ 0 0 0 1,-0.2 4,-3.2 2,-0.2 -1,-0.2 0.914 109.4 55.4 -62.1 -40.6 49.1 33.7 54.7 68 69 A K H X S+ 0 0 58 -4,-2.6 4,-2.4 -7,-0.3 -1,-0.2 0.897 106.2 49.8 -58.3 -42.2 49.6 32.6 51.0 69 70 A K H X S+ 0 0 131 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.914 112.9 46.7 -64.1 -41.9 53.0 31.2 51.9 70 71 A R H X S+ 0 0 97 -4,-2.1 4,-2.9 2,-0.2 8,-0.3 0.913 110.6 53.2 -65.8 -41.4 51.5 29.3 54.8 71 72 A L H < S+ 0 0 0 -4,-3.2 23,-0.6 1,-0.2 -2,-0.2 0.904 112.9 43.0 -59.5 -43.8 48.6 28.1 52.6 72 73 A L H < S+ 0 0 63 -4,-2.4 -1,-0.2 -5,-0.2 3,-0.2 0.738 114.7 51.6 -75.7 -22.9 51.0 26.7 50.0 73 74 A A H < S- 0 0 75 -4,-1.6 2,-0.3 1,-0.3 -2,-0.2 0.913 134.4 -1.4 -78.7 -46.5 53.3 25.2 52.7 74 75 A D X - 0 0 77 -4,-2.9 4,-2.4 -5,-0.1 -1,-0.3 -0.757 63.0-170.9-149.7 96.6 50.5 23.3 54.5 75 76 A G H > S+ 0 0 2 17,-0.8 4,-2.6 -2,-0.3 5,-0.2 0.894 85.8 50.9 -55.2 -47.8 47.0 23.7 53.2 76 77 A T H > S+ 0 0 21 16,-0.9 4,-1.5 1,-0.2 -1,-0.2 0.944 113.4 43.4 -58.7 -51.4 45.3 22.0 56.1 77 78 A E H > S+ 0 0 98 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.912 114.4 51.1 -62.7 -41.6 47.0 24.0 58.8 78 79 A A H >< S+ 0 0 2 -4,-2.4 3,-1.5 -8,-0.3 4,-0.4 0.940 108.7 49.3 -61.9 -48.4 46.5 27.3 56.9 79 80 A C H ><>S+ 0 0 0 -4,-2.6 5,-2.3 1,-0.3 3,-1.6 0.810 101.6 64.5 -62.7 -27.7 42.8 26.8 56.4 80 81 A K H ><5S+ 0 0 119 -4,-1.5 3,-1.7 1,-0.3 -1,-0.3 0.753 87.0 71.6 -66.2 -21.9 42.4 26.0 60.1 81 82 A E T <<5S+ 0 0 89 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.775 104.1 40.6 -63.2 -24.6 43.4 29.6 60.7 82 83 A L T < 5S- 0 0 51 -3,-1.6 -1,-0.3 -4,-0.4 -2,-0.2 0.218 123.7-104.1-107.1 12.7 40.0 30.5 59.3 83 84 A G T < 5S+ 0 0 74 -3,-1.7 2,-0.5 1,-0.2 -3,-0.2 0.717 79.1 136.7 72.6 21.2 38.2 27.7 61.1 84 85 A I < + 0 0 8 -5,-2.3 2,-0.3 -6,-0.1 -1,-0.2 -0.887 27.0 76.4-107.6 127.9 37.9 25.8 57.8 85 86 A G + 0 0 23 -2,-0.5 2,-0.3 31,-0.2 245,-0.1 -0.967 35.4 105.0 164.0-175.1 38.6 22.1 57.6 86 87 A G > + 0 0 10 3,-0.3 3,-2.3 -2,-0.3 242,-0.2 -0.864 58.3 39.4 123.5-154.4 37.2 18.6 58.4 87 88 A L T 3 S- 0 0 6 240,-2.4 240,-0.1 239,-0.4 28,-0.1 -0.109 126.1 -3.3 -46.3 123.5 35.6 15.7 56.6 88 89 A Q T 3 S+ 0 0 15 27,-0.1 27,-0.5 26,-0.1 -1,-0.3 0.634 125.5 73.3 64.2 19.6 37.3 14.9 53.3 89 90 A G < + 0 0 1 -3,-2.3 -3,-0.3 25,-0.2 3,-0.2 0.005 53.4 118.8-144.0 22.8 39.6 17.9 53.6 90 91 A E S S+ 0 0 19 1,-0.3 2,-0.5 -5,-0.1 75,-0.1 0.820 84.0 33.8 -62.3 -32.4 41.8 16.5 56.4 91 92 A D E S+a 165 0A 20 73,-0.5 75,-3.7 -15,-0.1 2,-0.4 -0.938 77.2 172.6-129.9 107.6 44.8 16.8 54.0 92 93 A M E -a 166 0A 7 -2,-0.5 -16,-0.9 73,-0.2 -17,-0.8 -0.953 14.8-173.4-120.8 136.8 44.8 19.7 51.6 93 94 A M E -a 167 0A 35 73,-3.1 75,-1.8 -2,-0.4 2,-0.3 -0.985 15.5-153.8-126.0 115.9 47.6 20.8 49.3 94 95 A W E -a 168 0A 5 -23,-0.6 2,-0.4 -2,-0.5 75,-0.2 -0.733 5.3-158.8 -92.5 141.5 46.9 24.1 47.4 95 96 A V E -a 169 0A 8 73,-2.6 75,-2.9 -2,-0.3 2,-0.4 -0.981 12.9-132.6-123.8 130.0 48.5 24.8 44.1 96 97 A E E -a 170 0A 63 -2,-0.4 2,-0.2 73,-0.2 5,-0.1 -0.680 8.0-138.8 -91.4 127.1 48.9 28.3 42.6 97 98 A N + 0 0 7 73,-2.7 2,-0.2 -2,-0.4 5,-0.2 -0.510 31.1 171.9 -74.7 145.8 48.1 29.3 39.1 98 99 A T - 0 0 36 3,-2.7 74,-0.1 -2,-0.2 5,-0.0 -0.753 51.4 -89.3-140.1-173.9 50.7 31.6 37.5 99 100 A D S S+ 0 0 114 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.723 129.6 41.2 -75.0 -19.6 51.4 33.1 34.0 100 101 A E S S+ 0 0 129 1,-0.2 55,-1.3 54,-0.1 2,-0.4 0.673 118.6 41.3 -98.9 -21.4 53.5 30.1 33.3 101 102 A V E -b 155 0B 24 53,-0.2 -3,-2.7 -5,-0.1 2,-0.4 -0.978 53.2-167.0-136.8 144.0 51.3 27.3 34.9 102 103 A H E -b 156 0B 3 53,-2.3 55,-3.0 -2,-0.4 2,-0.3 -0.993 14.9-154.0-126.5 133.9 47.7 26.3 35.1 103 104 A H E +b 157 0B 14 -2,-0.4 2,-0.3 53,-0.2 55,-0.2 -0.815 12.0 179.9-108.6 146.1 46.4 23.7 37.5 104 105 A V E -b 158 0B 0 53,-1.9 55,-3.0 -2,-0.3 2,-0.3 -0.986 15.5-144.4-145.6 135.1 43.3 21.5 37.2 105 106 A V E +b 159 0B 7 90,-3.2 2,-0.3 -2,-0.3 55,-0.2 -0.772 23.0 159.7-108.1 148.2 42.1 18.9 39.7 106 107 A V E -b 160 0B 0 53,-2.5 55,-2.7 -2,-0.3 2,-0.3 -0.974 34.0-144.7-156.0 160.5 40.4 15.5 39.2 107 108 A a > + 0 0 0 18,-0.4 3,-1.2 -2,-0.3 24,-0.1 -0.742 23.0 175.2-130.2 81.4 39.7 12.2 41.0 108 109 A T T 3 S+ 0 0 0 -2,-0.3 103,-0.8 1,-0.2 104,-0.2 0.818 75.7 55.2 -58.9 -32.6 39.9 9.7 38.1 109 110 A L T 3 S- 0 0 2 101,-0.2 -1,-0.2 52,-0.1 53,-0.1 0.607 131.9 -34.6 -80.2 -13.3 39.5 6.7 40.5 110 111 A C S < S- 0 0 23 -3,-1.2 -3,-0.1 2,-0.1 21,-0.1 -0.182 85.4 -69.3-163.5 -95.5 36.2 7.8 42.1 111 112 A S + 0 0 12 -5,-0.1 -3,-0.1 -2,-0.0 15,-0.1 0.214 57.8 164.4-171.8 21.2 35.0 11.3 43.0 112 113 A a + 0 0 6 49,-0.2 49,-0.2 -5,-0.1 -2,-0.1 -0.205 11.0 165.5 -54.5 141.7 37.2 12.6 45.8 113 114 A Y - 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0 0 2 0, 0.0 2,-0.1 0, 0.0 23,-0.1 -0.318 22.5 -95.4 -69.5 155.3 43.5 30.9 40.9 172 173 A Q - 0 0 81 -74,-0.1 28,-0.4 1,-0.1 -74,-0.1 -0.421 44.3-103.1 -68.9 146.3 45.4 34.0 39.8 173 174 A R - 0 0 76 -2,-0.1 -1,-0.1 1,-0.1 4,-0.1 -0.557 42.7-112.2 -71.4 127.2 43.9 37.3 41.0 174 175 A P - 0 0 17 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 -0.297 33.4-106.4 -61.5 144.2 42.0 39.0 38.1 175 176 A A S S+ 0 0 91 1,-0.2 28,-0.3 2,-0.1 -3,-0.0 -0.228 100.4 43.3 -65.6 160.3 43.5 42.2 36.8 176 177 A G S S+ 0 0 55 26,-0.1 -1,-0.2 1,-0.0 26,-0.0 0.776 84.0 102.7 74.0 27.5 41.7 45.4 37.6 177 178 A T > + 0 0 2 -3,-0.4 3,-2.0 -4,-0.1 -2,-0.1 0.115 40.9 151.7-126.7 21.1 41.1 44.6 41.3 178 179 A D T 3 S+ 0 0 148 1,-0.3 -3,-0.0 0, 0.0 0, 0.0 -0.298 75.1 3.3 -58.2 130.0 43.8 46.6 43.0 179 180 A G T 3 S+ 0 0 80 1,-0.2 -1,-0.3 -2,-0.0 -116,-0.0 0.478 90.5 152.9 74.8 2.1 42.8 47.5 46.6 180 181 A W < - 0 0 77 -3,-2.0 -1,-0.2 1,-0.1 2,-0.1 -0.273 47.9-109.4 -62.4 151.3 39.5 45.6 46.4 181 182 A S > - 0 0 50 1,-0.1 4,-2.9 4,-0.0 5,-0.2 -0.355 25.8-110.1 -77.4 162.4 38.1 44.4 49.7 182 183 A E H > S+ 0 0 97 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.888 121.3 51.9 -59.8 -38.1 38.2 40.7 50.6 183 184 A E H > S+ 0 0 165 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.887 111.8 45.4 -65.6 -40.7 34.4 40.7 50.3 184 185 A E H >4 S+ 0 0 96 1,-0.2 3,-0.8 2,-0.2 4,-0.2 0.909 112.9 50.3 -69.4 -42.6 34.5 42.3 46.8 185 186 A L H >X S+ 0 0 0 -4,-2.9 3,-2.4 1,-0.2 4,-0.5 0.890 100.6 64.9 -62.1 -39.6 37.3 40.0 45.7 186 187 A A H >< S+ 0 0 31 -4,-2.3 3,-1.1 1,-0.3 -1,-0.2 0.784 86.9 70.0 -54.9 -30.6 35.3 37.0 46.9 187 188 A T T << S+ 0 0 88 -3,-0.8 -1,-0.3 -4,-0.7 -2,-0.2 0.679 99.7 50.3 -63.2 -14.9 32.6 37.8 44.2 188 189 A L T <4 S+ 0 0 8 -3,-2.4 13,-2.8 -4,-0.2 2,-0.6 0.621 88.8 92.1 -98.0 -16.2 35.2 36.7 41.6 189 190 A V << - 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0 0 50 -3,-2.9 -1,-0.3 -86,-0.1 3,-0.3 -0.447 38.3-149.2 -68.1 135.1 39.5 6.0 28.6 215 11 B D + 0 0 100 1,-0.2 -1,-0.0 -2,-0.1 -86,-0.0 -0.694 67.4 37.3-102.3 159.5 38.3 7.3 25.2 216 12 B G + 0 0 80 -2,-0.2 -1,-0.2 1,-0.0 -87,-0.1 0.525 66.7 124.2 82.9 8.5 34.7 7.3 23.9 217 13 B L - 0 0 35 -3,-0.3 -88,-0.2 1,-0.2 -2,-0.1 0.613 67.9-128.4 -77.1 -10.8 32.8 8.2 27.1 218 14 B G - 0 0 39 -89,-0.1 -1,-0.2 -90,-0.1 3,-0.1 -0.219 37.8 -31.6 94.7 175.2 31.2 11.2 25.4 219 15 B P S S- 0 0 108 0, 0.0 2,-0.2 0, 0.0 -90,-0.1 -0.298 71.3 -94.7 -69.1 154.0 30.8 15.0 26.1 220 16 B I - 0 0 22 -91,-0.1 2,-0.8 -92,-0.1 -96,-0.1 -0.463 29.1-138.6 -70.9 138.1 30.5 16.2 29.7 221 17 B N + 0 0 104 -2,-0.2 -94,-0.1 -97,-0.1 -91,-0.1 -0.878 37.5 159.7 -99.5 105.8 26.9 16.7 30.9 222 18 B R - 0 0 72 -2,-0.8 -2,-0.0 -99,-0.1 2,-0.0 -0.858 25.3-156.7-135.6 101.3 27.0 20.0 32.9 223 19 B P - 0 0 62 0, 0.0 3,-0.1 0, 0.0 -99,-0.1 -0.319 35.0-109.6 -68.5 159.4 23.8 22.0 33.6 224 20 B A S S- 0 0 112 1,-0.2 2,-0.3 -2,-0.0 0, 0.0 0.860 97.3 -10.0 -57.7 -36.6 24.2 25.7 34.3 225 21 B D - 0 0 125 2,-0.0 -1,-0.2 -103,-0.0 -3,-0.0 -0.978 67.3-172.7-158.6 158.3 23.4 25.0 38.0 226 22 B E - 0 0 39 -2,-0.3 2,-0.1 -3,-0.1 4,-0.0 -0.991 28.9-102.1-154.7 156.5 22.1 22.2 40.1 227 23 B P - 0 0 76 0, 0.0 3,-0.2 0, 0.0 -181,-0.0 -0.380 31.7-119.2 -77.4 161.9 20.9 21.4 43.6 228 24 B V S S+ 0 0 59 1,-0.3 2,-0.5 -182,-0.1 -182,-0.1 0.936 108.8 29.9 -64.3 -44.4 23.2 19.6 46.1 229 25 B F - 0 0 11 1,-0.1 -1,-0.3 -187,-0.0 3,-0.1 -0.973 67.9-166.6-119.6 120.4 20.6 16.9 46.3 230 26 B R S S+ 0 0 105 -2,-0.5 2,-0.3 -3,-0.2 -1,-0.1 0.668 76.2 9.1 -79.3 -18.6 18.4 16.2 43.2 231 27 B A S >> S- 0 0 29 1,-0.1 3,-1.0 -214,-0.0 4,-0.9 -0.978 79.2-105.2-156.1 159.9 15.9 14.1 45.1 232 28 B E H >> S+ 0 0 129 -2,-0.3 4,-1.6 1,-0.3 3,-0.6 0.855 115.5 62.1 -58.9 -36.6 15.1 13.1 48.7 233 29 B W H 3> S+ 0 0 9 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.827 97.3 59.5 -61.3 -28.6 16.6 9.6 48.2 234 30 B E H <> S+ 0 0 2 -3,-1.0 4,-2.6 2,-0.2 -1,-0.2 0.888 102.1 52.5 -67.1 -36.3 19.9 11.2 47.5 235 31 B K H < S+ 0 0 0 -4,-2.6 3,-1.5 1,-0.2 -1,-0.2 0.938 110.8 47.9 -61.8 -49.9 24.4 10.5 51.5 239 35 B A H 3X S+ 0 0 0 -4,-2.5 4,-1.3 1,-0.3 -1,-0.2 0.747 98.1 70.8 -65.5 -24.5 23.6 10.3 55.3 240 36 B M H 3X S+ 0 0 0 -4,-1.8 4,-2.9 1,-0.2 5,-0.3 0.696 84.9 73.2 -65.8 -18.8 23.9 6.5 55.2 241 37 B F H <> S+ 0 0 14 -3,-1.5 4,-2.3 -4,-0.4 5,-0.2 0.989 102.5 34.8 -61.2 -62.5 27.6 6.9 54.8 242 38 B P H > S+ 0 0 8 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.860 118.1 57.5 -62.6 -29.5 28.5 8.1 58.3 243 39 B A H X S+ 0 0 1 -4,-1.3 4,-1.6 2,-0.2 -2,-0.2 0.957 111.9 36.7 -64.3 -53.1 25.8 5.7 59.6 244 40 B T H <>S+ 0 0 0 -4,-2.9 5,-2.7 2,-0.2 6,-0.5 0.830 115.8 56.2 -70.1 -31.4 27.2 2.5 58.1 245 41 B F H ><5S+ 0 0 64 -4,-2.3 3,-1.4 -5,-0.3 -2,-0.2 0.949 109.0 45.7 -63.6 -49.3 30.7 3.7 58.8 246 42 B R H 3<5S+ 0 0 125 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.847 110.6 55.3 -62.2 -33.6 29.9 4.1 62.5 247 43 B A T 3<5S- 0 0 27 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.470 117.6-111.8 -79.6 -2.7 28.2 0.7 62.5 248 44 B G T < 5S+ 0 0 46 -3,-1.4 -3,-0.2 -4,-0.3 3,-0.1 0.690 75.0 134.7 82.4 17.0 31.3 -1.0 61.1 249 45 B F S - 0 0 20 -2,-0.3 4,-2.4 135,-0.2 5,-0.1 -0.460 51.2 -88.5-101.7-179.5 35.9 1.9 56.2 252 48 B L H > S+ 0 0 36 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.892 125.8 47.9 -59.6 -45.5 36.6 4.4 53.4 253 49 B D H > S+ 0 0 19 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.922 114.1 46.1 -64.5 -43.6 38.8 2.2 51.3 254 50 B E H > S+ 0 0 32 132,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.889 107.4 60.2 -64.8 -37.9 36.4 -0.8 51.5 255 51 B F H X S+ 0 0 12 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.933 107.7 44.5 -52.9 -49.6 33.6 1.6 50.7 256 52 B R H X S+ 0 0 16 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.884 108.5 56.6 -64.3 -40.3 35.3 2.4 47.4 257 53 B F H X S+ 0 0 31 -4,-2.0 4,-1.1 1,-0.2 -1,-0.2 0.865 102.6 56.6 -61.4 -35.3 36.1 -1.2 46.7 258 54 B G H < S+ 0 0 4 -4,-2.2 3,-0.4 1,-0.2 -1,-0.2 0.905 109.0 45.6 -62.7 -40.5 32.4 -2.0 47.0 259 55 B I H >< S+ 0 0 21 -4,-1.3 3,-1.8 1,-0.2 -2,-0.2 0.875 106.8 58.9 -69.4 -37.0 31.6 0.6 44.3 260 56 B E H 3< S+ 0 0 10 -4,-2.2 -51,-0.3 1,-0.3 -1,-0.2 0.735 100.3 58.5 -64.7 -22.4 34.4 -0.7 42.1 261 57 B Q T 3< S+ 0 0 82 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.354 82.8 118.6 -90.3 6.3 32.8 -4.2 42.1 262 58 B M S < S- 0 0 17 -3,-1.8 -53,-0.1 1,-0.1 -3,-0.0 -0.207 84.7 -85.3 -67.5 161.8 29.5 -2.8 40.5 263 59 B N > - 0 0 97 1,-0.2 4,-2.6 2,-0.0 3,-0.2 -0.581 43.5-135.9 -65.1 124.1 28.2 -4.0 37.2 264 60 B P H > S+ 0 0 57 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.861 101.7 53.2 -54.2 -41.9 30.2 -1.6 34.9 265 61 B A H > S+ 0 0 65 1,-0.2 4,-1.0 2,-0.2 5,-0.1 0.895 112.4 45.5 -62.7 -39.4 27.2 -0.8 32.7 266 62 B E H > S+ 0 0 51 -3,-0.2 4,-2.0 2,-0.2 3,-0.4 0.921 112.3 51.2 -69.6 -43.6 25.2 0.2 35.8 267 63 B Y H < S+ 0 0 15 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.916 106.7 53.8 -59.3 -46.6 28.1 2.2 37.2 268 64 B L H < S+ 0 0 54 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.751 124.1 21.5 -63.5 -27.8 28.7 4.3 34.1 269 65 B E H < S+ 0 0 75 -4,-1.0 -1,-0.2 -3,-0.4 -2,-0.2 0.494 96.4 100.4-122.5 -3.0 25.1 5.5 33.7 270 66 B S S < S- 0 0 25 -4,-2.0 5,-0.1 1,-0.1 -4,-0.0 -0.460 85.5 -85.7 -83.3 156.3 23.4 5.3 37.1 271 67 B P >> - 0 0 20 0, 0.0 3,-1.8 0, 0.0 4,-0.7 -0.349 43.5-115.7 -59.0 140.7 22.9 8.3 39.4 272 68 B Y H >> S+ 0 0 30 1,-0.3 3,-1.6 2,-0.2 4,-0.8 0.859 111.7 53.0 -43.9 -54.0 26.1 8.8 41.5 273 69 B Y H 3> S+ 0 0 7 1,-0.3 4,-1.6 2,-0.2 -1,-0.3 0.668 95.4 70.2 -64.1 -14.3 24.5 8.2 45.0 274 70 B W H <> S+ 0 0 11 -3,-1.8 4,-2.5 1,-0.2 -1,-0.3 0.859 91.7 59.9 -68.7 -32.7 23.1 4.9 43.7 275 71 B H H S+ 0 0 0 -4,-2.3 5,-2.2 -5,-0.3 6,-1.9 0.930 112.4 38.5 -62.0 -43.1 25.8 -5.2 54.6 285 81 B V H ><5S+ 0 0 63 -4,-2.5 3,-0.6 3,-0.2 -2,-0.2 0.920 113.7 55.7 -71.6 -45.0 25.7 -8.7 53.1 286 82 B R H 3<5S+ 0 0 127 -4,-2.2 -2,-0.2 -5,-0.3 -1,-0.2 0.912 116.1 36.9 -53.6 -47.3 29.4 -9.2 53.5 287 83 B T H 3<5S- 0 0 50 -4,-2.9 -1,-0.3 -38,-0.1 -2,-0.2 0.547 111.4-120.1 -84.4 -7.3 29.2 -8.6 57.2 288 84 B G T <<5S+ 0 0 62 -3,-0.6 -3,-0.2 -4,-0.5 -4,-0.1 0.719 81.5 120.2 75.6 20.1 25.8 -10.3 57.5 289 85 B K < + 0 0 88 -5,-2.2 2,-0.4 -6,-0.4 -4,-0.2 0.561 68.6 53.8 -90.8 -10.8 24.3 -7.0 58.8 290 86 B I S S- 0 0 8 -6,-1.9 2,-0.8 -9,-0.1 -2,-0.2 -0.986 72.4-146.7-129.9 125.0 21.8 -7.0 55.9 291 87 B D > - 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