==== 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 TRANSCRIPTION 01-OCT-04 1XMA . COMPND 2 MOLECULE: PREDICTED TRANSCRIPTIONAL REGULATOR; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM THERMOCELLUM; . AUTHOR H.YANG,L.CHEN,D.LEE,J.HABEL,J.NGUYEN,S.-H.CHANG,I.KATAEVA,H. . 204 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14050.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 159 77.9 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 . 22 10.8 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 . 1 0.5 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 . 7 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 108 52.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.0 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 0 0 0 0 2 1 2 0 0 0 0 1 0 0 0 1 0 1 0 0 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 0 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 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 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 4 A S 0 0 121 0, 0.0 4,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 176.5 9.9 44.6 23.9 2 5 A D + 0 0 154 2,-0.1 4,-0.4 1,-0.1 0, 0.0 0.421 360.0 69.0 -78.1 -9.9 12.5 44.9 26.7 3 6 A V S > S+ 0 0 119 1,-0.2 3,-1.2 2,-0.2 4,-0.2 0.928 94.3 49.3 -73.0 -47.9 11.9 41.2 26.8 4 7 A I G >> S+ 0 0 49 1,-0.2 3,-2.3 2,-0.2 4,-1.0 0.762 92.6 80.2 -63.8 -26.2 13.5 40.5 23.5 5 8 A R G 34 S+ 0 0 61 -4,-0.3 3,-0.4 1,-0.3 4,-0.4 0.837 83.6 63.5 -46.1 -40.1 16.6 42.6 24.6 6 9 A G G <4 S+ 0 0 33 -3,-1.2 -1,-0.3 -4,-0.4 -2,-0.2 0.688 115.4 28.0 -57.8 -23.1 17.7 39.5 26.6 7 10 A Y T <> S+ 0 0 33 -3,-2.3 4,-2.4 -4,-0.2 -1,-0.2 0.341 84.4 103.9-128.6 4.3 18.2 37.5 23.3 8 11 A V H X S+ 0 0 6 -4,-1.0 4,-1.9 -3,-0.4 5,-0.1 0.929 89.4 44.9 -46.0 -54.1 19.0 40.0 20.5 9 12 A D H > S+ 0 0 13 -4,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.893 112.7 50.9 -64.8 -42.2 22.7 39.1 20.6 10 13 A T H > S+ 0 0 13 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.828 107.4 53.5 -64.7 -36.4 21.9 35.4 20.6 11 14 A I H X S+ 0 0 53 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.914 112.1 45.0 -62.7 -44.0 19.6 35.7 17.7 12 15 A I H X S+ 0 0 0 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.926 112.8 50.4 -66.9 -44.9 22.4 37.4 15.7 13 16 A L H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.862 105.9 57.5 -60.7 -39.3 25.0 34.8 16.8 14 17 A S H X S+ 0 0 38 -4,-2.2 4,-0.9 2,-0.2 -1,-0.2 0.898 109.4 43.4 -56.4 -49.2 22.6 32.0 15.7 15 18 A L H X S+ 0 0 9 -4,-1.6 4,-0.6 2,-0.2 3,-0.3 0.854 111.5 56.0 -61.7 -40.6 22.4 33.4 12.1 16 19 A L H < S+ 0 0 3 -4,-2.3 3,-0.4 1,-0.2 59,-0.4 0.811 100.3 58.3 -65.1 -30.6 26.2 33.9 12.3 17 20 A I H < S+ 0 0 81 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.855 102.9 53.5 -63.1 -36.3 26.7 30.2 13.1 18 21 A E H < S- 0 0 128 -4,-0.9 -1,-0.2 1,-0.3 -2,-0.2 0.623 133.5 -49.9 -73.5 -16.8 24.9 29.4 9.8 19 22 A G < - 0 0 32 -4,-0.6 -1,-0.3 -3,-0.4 -2,-0.0 -0.680 69.2 -64.7 160.4 157.4 27.4 31.6 8.0 20 23 A D + 0 0 52 -2,-0.2 2,-0.3 -3,-0.1 54,-0.2 -0.232 60.7 167.8 -50.1 147.7 29.1 35.0 7.9 21 24 A S E -A 73 0A 4 52,-1.5 52,-2.7 4,-0.0 2,-0.3 -0.849 26.1-133.5-154.0-176.4 26.7 37.8 7.3 22 25 A Y E > -A 72 0A 34 -2,-0.3 4,-2.8 50,-0.2 3,-0.2 -0.900 40.0 -84.2-148.1 170.7 26.2 41.5 7.3 23 26 A G H > S+ 0 0 7 48,-0.5 4,-2.7 -2,-0.3 5,-0.2 0.847 120.3 43.1 -52.7 -60.2 23.6 44.0 8.5 24 27 A Y H > S+ 0 0 149 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.886 118.3 47.4 -53.2 -43.3 21.0 44.1 5.8 25 28 A E H > S+ 0 0 58 -3,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.890 111.3 50.2 -68.8 -40.5 21.2 40.3 5.4 26 29 A I H X S+ 0 0 0 -4,-2.8 4,-1.9 2,-0.2 -2,-0.2 0.947 111.8 48.5 -61.0 -47.6 20.9 39.7 9.2 27 30 A S H X S+ 0 0 32 -4,-2.7 4,-2.1 1,-0.2 13,-0.3 0.905 112.3 48.6 -56.9 -46.9 17.9 42.0 9.4 28 31 A K H X S+ 0 0 64 -4,-2.1 4,-2.8 -5,-0.2 5,-0.2 0.898 108.6 53.7 -61.3 -43.4 16.2 40.3 6.4 29 32 A N H X S+ 0 0 44 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.866 107.6 50.5 -64.7 -36.4 16.8 36.8 7.9 30 33 A I H X S+ 0 0 6 -4,-1.9 4,-2.5 2,-0.2 8,-0.3 0.960 112.0 47.4 -60.4 -55.4 15.1 37.8 11.1 31 34 A R H X>S+ 0 0 133 -4,-2.1 5,-2.8 1,-0.2 4,-0.5 0.952 119.2 40.6 -45.8 -59.8 12.0 39.2 9.3 32 35 A I H ><5S+ 0 0 105 -4,-2.8 3,-1.3 3,-0.2 -2,-0.2 0.932 114.3 50.1 -59.3 -52.6 11.8 36.1 7.1 33 36 A K H 3<5S+ 0 0 122 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.851 119.3 37.4 -62.1 -37.1 12.6 33.5 9.8 34 37 A T H ><5S- 0 0 47 -4,-2.5 3,-1.2 4,-0.3 -1,-0.3 0.471 109.0-124.9 -87.8 -2.4 10.0 34.9 12.2 35 38 A D T <<5S- 0 0 132 -3,-1.3 -3,-0.2 -4,-0.5 -4,-0.1 0.948 74.2 -47.8 45.0 58.0 7.6 35.6 9.3 36 39 A E T 3 - 0 0 155 1,-0.1 4,-2.3 -2,-0.1 5,-0.2 -0.571 18.4-120.3 -78.3 142.3 15.3 48.1 14.4 42 45 A E H > S+ 0 0 141 -2,-0.2 4,-1.7 1,-0.2 5,-0.2 0.813 114.1 48.3 -48.5 -37.6 18.4 49.6 12.6 43 46 A T H > S+ 0 0 103 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.941 111.4 49.4 -74.1 -45.0 19.6 51.2 15.9 44 47 A T H > S+ 0 0 44 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.850 111.6 50.1 -55.2 -39.8 19.2 48.0 17.9 45 48 A L H X S+ 0 0 4 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.895 111.7 44.8 -73.4 -40.4 21.0 46.0 15.3 46 49 A Y H X S+ 0 0 107 -4,-1.7 4,-1.5 -5,-0.2 -2,-0.2 0.843 112.4 53.4 -76.2 -28.6 24.1 48.3 15.0 47 50 A S H X S+ 0 0 64 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.865 109.7 48.4 -64.3 -42.3 24.3 48.5 18.8 48 51 A A H X S+ 0 0 0 -4,-1.6 4,-2.8 2,-0.2 -2,-0.2 0.877 109.1 52.0 -71.5 -40.0 24.3 44.8 19.1 49 52 A F H X S+ 0 0 3 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.892 112.6 48.0 -54.2 -42.3 27.0 44.4 16.4 50 53 A A H X S+ 0 0 59 -4,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.859 114.1 43.7 -72.8 -40.8 29.1 46.9 18.3 51 54 A R H X S+ 0 0 95 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.875 112.5 52.7 -71.2 -42.0 28.6 45.2 21.7 52 55 A L H <>S+ 0 0 0 -4,-2.8 5,-3.3 2,-0.2 6,-0.8 0.888 113.3 44.3 -61.0 -39.2 29.2 41.7 20.3 53 56 A E H ><5S+ 0 0 65 -4,-1.8 3,-1.1 4,-0.2 -2,-0.2 0.889 111.8 51.9 -73.3 -43.0 32.5 42.9 18.8 54 57 A K H 3<5S+ 0 0 183 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.920 110.4 50.6 -50.4 -47.5 33.4 44.7 22.0 55 58 A N T 3<5S- 0 0 76 -4,-2.8 -1,-0.2 -5,-0.1 -2,-0.2 0.525 116.6-114.9 -76.2 -2.2 32.8 41.5 23.9 56 59 A G T < 5S+ 0 0 35 -3,-1.1 23,-0.3 2,-0.2 22,-0.3 0.784 83.2 119.5 73.6 30.1 35.0 39.4 21.4 57 60 A Y S - 0 0 17 -19,-2.2 4,-2.1 1,-0.1 5,-0.2 -0.570 26.9-104.2 -97.0 167.0 34.4 33.7 17.2 77 81 A P H > S+ 0 0 104 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.892 127.3 50.2 -56.5 -38.2 35.0 30.6 19.3 78 82 A E H > S+ 0 0 97 -22,-0.3 4,-2.6 2,-0.2 5,-0.2 0.838 105.4 56.6 -63.9 -36.8 34.0 32.7 22.3 79 83 A G H > S+ 0 0 0 -23,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.900 107.8 48.1 -59.8 -42.9 30.9 33.9 20.5 80 84 A I H X S+ 0 0 61 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.887 110.0 52.0 -62.6 -43.5 29.9 30.2 20.1 81 85 A K H X S+ 0 0 131 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.943 112.9 44.8 -56.8 -49.3 30.6 29.6 23.9 82 86 A Y H X S+ 0 0 59 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.906 110.0 55.8 -62.2 -44.8 28.3 32.6 24.8 83 87 A Y H X S+ 0 0 58 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.933 108.8 46.8 -50.7 -48.9 25.7 31.4 22.3 84 88 A K H X S+ 0 0 130 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.768 110.1 51.8 -74.4 -24.9 25.5 28.0 24.0 85 89 A Q H X S+ 0 0 116 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.856 109.5 51.2 -74.1 -35.2 25.3 29.3 27.5 86 90 A K H X S+ 0 0 29 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.826 105.5 55.7 -70.6 -29.9 22.5 31.6 26.4 87 91 A C H X S+ 0 0 56 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.933 109.4 46.4 -63.1 -46.7 20.6 28.6 24.9 88 92 A E H X S+ 0 0 120 -4,-1.4 4,-2.0 1,-0.2 -2,-0.2 0.917 112.1 51.2 -58.2 -47.9 20.8 26.8 28.3 89 93 A E H X S+ 0 0 73 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.859 108.3 52.0 -54.7 -44.0 19.6 30.0 30.1 90 94 A W H X S+ 0 0 110 -4,-2.0 4,-2.9 2,-0.2 5,-0.2 0.910 107.1 52.0 -62.6 -45.2 16.6 30.3 27.6 91 95 A E H X S+ 0 0 98 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.912 112.6 45.9 -58.1 -45.3 15.5 26.7 28.4 92 96 A L H X S+ 0 0 110 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.887 111.2 52.8 -61.5 -42.2 15.6 27.5 32.1 93 97 A T H X S+ 0 0 43 -4,-2.5 4,-2.5 2,-0.2 5,-0.3 0.920 108.7 49.3 -59.3 -47.9 13.8 30.8 31.5 94 98 A K H X S+ 0 0 65 -4,-2.9 4,-3.0 1,-0.2 5,-0.2 0.916 108.8 53.9 -58.3 -45.8 11.0 29.0 29.6 95 99 A K H X S+ 0 0 140 -4,-2.0 4,-1.0 -5,-0.2 -2,-0.2 0.943 111.0 45.3 -51.2 -54.2 10.7 26.5 32.4 96 100 A V H >< S+ 0 0 88 -4,-2.3 3,-0.7 2,-0.2 4,-0.4 0.953 118.7 40.0 -57.4 -53.9 10.2 29.3 35.0 97 101 A I H >X S+ 0 0 87 -4,-2.5 4,-3.1 1,-0.2 3,-1.4 0.869 110.2 58.5 -69.9 -37.5 7.7 31.3 33.0 98 102 A N H 3< S+ 0 0 101 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 0.717 94.9 68.6 -60.3 -23.7 5.8 28.2 31.7 99 103 A K T << S+ 0 0 160 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.814 118.7 16.7 -62.7 -28.3 5.3 27.4 35.4 100 104 A F T <4 S+ 0 0 160 -3,-1.4 2,-1.0 -4,-0.4 -2,-0.2 0.793 110.3 72.6-115.6 -44.7 2.9 30.4 35.7 101 105 A V < 0 0 105 -4,-3.1 -1,-0.2 0, 0.0 -4,-0.0 -0.708 360.0 360.0 -89.5 99.6 1.8 31.6 32.3 102 106 A K 0 0 174 -2,-1.0 -3,-0.0 -3,-0.1 -4,-0.0 -0.908 360.0 360.0-130.6 360.0 -0.7 29.0 31.1 103 !* 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 0.0 104 1 B V 0 0 182 0, 0.0 2,-0.2 0, 0.0 40,-0.1 0.000 360.0 360.0 360.0 164.0 67.8 31.1 -14.7 105 2 B I - 0 0 77 38,-0.3 2,-0.7 1,-0.0 3,-0.1 -0.563 360.0 -63.2-125.0 174.7 65.4 32.6 -17.1 106 3 B S > - 0 0 54 -2,-0.2 4,-2.3 1,-0.2 5,-0.2 -0.571 31.3-164.8 -71.5 113.2 64.8 35.8 -19.2 107 4 B S H > S+ 0 0 90 -2,-0.7 4,-1.8 1,-0.2 -1,-0.2 0.860 91.0 55.9 -58.3 -36.8 64.4 38.9 -17.0 108 5 B D H > S+ 0 0 135 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.896 110.4 42.0 -66.8 -45.0 63.0 40.7 -20.1 109 6 B V H >> S+ 0 0 50 2,-0.2 4,-0.7 1,-0.2 3,-0.6 0.954 113.0 52.6 -66.5 -52.1 60.2 38.2 -20.8 110 7 B I H >X S+ 0 0 37 -4,-2.3 4,-1.2 1,-0.2 3,-1.0 0.837 102.5 59.4 -53.7 -36.8 59.3 37.8 -17.1 111 8 B R H 3< S+ 0 0 75 -4,-1.8 3,-0.4 1,-0.3 4,-0.3 0.912 104.2 52.2 -58.5 -42.1 58.9 41.6 -16.8 112 9 B G H << S+ 0 0 35 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.677 116.5 39.3 -61.2 -19.8 56.2 41.4 -19.5 113 10 B Y H S+ 0 0 14 -4,-0.3 4,-2.7 1,-0.2 -1,-0.2 0.877 113.9 50.7 -59.4 -43.1 50.9 40.9 -13.9 116 13 B T H > S+ 0 0 13 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.880 110.1 50.6 -63.9 -41.0 49.6 38.0 -15.9 117 14 B I H X S+ 0 0 47 -4,-3.0 4,-1.6 2,-0.2 -2,-0.2 0.874 112.4 46.6 -61.9 -41.9 51.2 35.5 -13.5 118 15 B I H X S+ 0 0 0 -4,-2.3 4,-1.6 -5,-0.2 -2,-0.2 0.906 113.7 48.4 -67.5 -41.6 49.6 37.3 -10.5 119 16 B L H X S+ 0 0 0 -4,-2.7 4,-1.7 2,-0.2 -2,-0.2 0.870 106.5 58.0 -62.0 -40.4 46.3 37.4 -12.3 120 17 B S H X S+ 0 0 40 -4,-2.2 4,-0.9 1,-0.2 -1,-0.2 0.895 107.4 46.3 -58.2 -44.4 46.7 33.7 -13.1 121 18 B L H X S+ 0 0 13 -4,-1.6 4,-1.6 1,-0.2 3,-0.3 0.856 109.6 54.8 -66.3 -35.5 47.0 32.9 -9.3 122 19 B L H < S+ 0 0 4 -4,-1.6 58,-0.4 1,-0.2 -2,-0.2 0.758 99.4 61.0 -71.9 -25.3 44.0 35.1 -8.5 123 20 B I H < S+ 0 0 83 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.839 104.5 49.9 -66.1 -33.6 41.9 33.1 -11.1 124 21 B E H < S- 0 0 127 -4,-0.9 2,-0.2 -3,-0.3 -2,-0.2 0.890 133.4 -43.4 -68.2 -44.0 42.5 30.0 -8.9 125 22 B G < - 0 0 35 -4,-1.6 -1,-0.3 53,-0.0 53,-0.1 -0.881 67.4 -70.7-177.7 155.7 41.5 32.0 -5.8 126 23 B D + 0 0 47 -2,-0.2 2,-0.3 -3,-0.1 53,-0.2 -0.174 61.4 169.1 -40.4 139.0 41.6 35.2 -3.8 127 24 B S E -D 178 0A 4 51,-1.6 51,-2.8 4,-0.0 2,-0.3 -0.904 27.1-128.4-152.9 179.0 45.1 35.6 -2.3 128 25 B Y E > -D 177 0A 44 -2,-0.3 4,-2.4 49,-0.2 5,-0.2 -0.880 39.4 -87.8-136.0 166.2 47.5 37.9 -0.5 129 26 B G H > S+ 0 0 6 47,-0.5 4,-2.0 -2,-0.3 5,-0.3 0.837 119.7 40.2 -42.6 -59.8 51.1 39.1 -1.0 130 27 B Y H > S+ 0 0 116 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.909 116.1 49.7 -63.9 -42.8 53.0 36.5 0.9 131 28 B E H > S+ 0 0 59 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.885 110.3 52.6 -58.8 -40.0 51.0 33.5 -0.4 132 29 B I H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.942 112.7 41.7 -63.9 -50.6 51.3 34.8 -4.0 133 30 B S H X S+ 0 0 18 -4,-2.0 4,-2.2 2,-0.2 13,-0.3 0.867 114.7 52.2 -65.5 -39.8 55.1 35.1 -4.0 134 31 B K H X S+ 0 0 69 -4,-2.3 4,-2.1 -5,-0.3 5,-0.2 0.938 111.0 48.3 -57.1 -46.8 55.4 31.8 -2.2 135 32 B N H X S+ 0 0 41 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.886 108.4 54.4 -64.9 -41.2 53.1 30.2 -4.8 136 33 B I H X S+ 0 0 5 -4,-2.5 4,-0.8 1,-0.2 8,-0.3 0.942 112.8 41.4 -54.0 -52.8 55.2 31.8 -7.7 137 34 B R H <>S+ 0 0 68 -4,-2.2 5,-3.4 1,-0.2 6,-0.3 0.872 117.5 46.6 -69.4 -34.9 58.5 30.3 -6.4 138 35 B I H ><5S+ 0 0 91 -4,-2.1 3,-1.4 1,-0.2 -1,-0.2 0.931 112.9 47.3 -71.4 -46.7 57.1 26.8 -5.5 139 36 B K H 3<5S+ 0 0 113 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.588 110.9 52.3 -74.3 -13.9 55.2 26.3 -8.7 140 37 B T T ><5S- 0 0 42 -4,-0.8 3,-1.0 4,-0.2 -1,-0.3 0.362 116.0-114.9 -99.3 4.3 58.1 27.3 -10.8 141 38 B D T < 5S- 0 0 136 -3,-1.4 -3,-0.2 1,-0.2 -2,-0.1 0.834 72.9 -55.5 64.7 36.1 60.3 24.8 -9.0 142 39 B E T 3 - 0 0 135 -2,-0.3 4,-2.6 1,-0.1 5,-0.2 -0.491 19.5-124.7 -67.8 142.8 61.1 40.6 -5.4 148 45 B E H > S+ 0 0 145 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.882 112.9 50.7 -53.7 -44.4 58.8 42.3 -2.8 149 46 B T H > S+ 0 0 92 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.905 111.4 48.5 -63.9 -43.0 59.1 45.7 -4.6 150 47 B T H > S+ 0 0 43 2,-0.2 4,-1.1 1,-0.2 -2,-0.2 0.920 115.7 44.7 -56.8 -46.7 58.2 44.0 -7.9 151 48 B L H X S+ 0 0 1 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.941 114.4 46.0 -67.2 -49.1 55.2 42.3 -6.4 152 49 B Y H X S+ 0 0 102 -4,-3.0 4,-1.4 1,-0.2 -1,-0.2 0.790 111.8 49.6 -76.2 -25.1 53.8 45.2 -4.4 153 50 B S H X S+ 0 0 59 -4,-1.9 4,-2.3 -5,-0.2 -1,-0.2 0.763 108.5 56.7 -76.6 -22.9 54.1 47.7 -7.2 154 51 B A H X S+ 0 0 0 -4,-1.1 4,-3.4 -5,-0.2 -2,-0.2 0.923 105.6 48.9 -69.1 -45.8 52.3 45.1 -9.4 155 52 B F H X S+ 0 0 2 -4,-2.0 4,-2.7 2,-0.2 5,-0.2 0.927 111.8 50.5 -53.9 -47.5 49.3 45.0 -7.0 156 53 B A H X S+ 0 0 59 -4,-1.4 4,-2.9 2,-0.2 -2,-0.2 0.945 114.9 42.2 -57.7 -53.8 49.2 48.8 -7.0 157 54 B R H X S+ 0 0 91 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.873 113.3 52.7 -57.8 -45.8 49.2 48.9 -10.9 158 55 B L H <>S+ 0 0 0 -4,-3.4 5,-3.4 2,-0.2 6,-0.8 0.880 114.5 43.1 -61.6 -39.7 46.8 46.0 -11.1 159 56 B E H ><5S+ 0 0 74 -4,-2.7 3,-1.4 3,-0.2 -2,-0.2 0.947 112.0 51.0 -68.1 -53.2 44.4 47.8 -8.8 160 57 B K H 3<5S+ 0 0 175 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.912 112.0 49.3 -48.8 -47.7 44.8 51.3 -10.4 161 58 B N T 3<5S- 0 0 76 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.632 117.3-118.1 -67.2 -17.8 44.0 49.6 -13.8 162 59 B G T < 5S+ 0 0 29 -3,-1.4 21,-0.3 -4,-0.4 22,-0.2 0.786 79.0 121.6 82.6 31.4 41.0 47.9 -12.2 163 60 B Y S > - 0 0 6 -18,-2.6 4,-1.8 -2,-0.2 3,-0.8 -0.613 25.3-109.5 -94.2 157.7 37.9 41.6 -11.7 182 81 B P H 3> S+ 0 0 97 0, 0.0 4,-1.4 0, 0.0 5,-0.1 0.846 124.7 53.2 -48.8 -35.3 36.0 40.7 -15.0 183 82 B E H 3> S+ 0 0 113 -21,-0.3 4,-1.4 1,-0.2 -20,-0.2 0.758 107.4 51.3 -72.4 -26.9 38.3 43.4 -16.6 184 83 B G H <> S+ 0 0 0 -3,-0.8 4,-1.7 -21,-0.3 -1,-0.2 0.756 105.5 54.3 -79.5 -30.2 41.3 41.6 -15.1 185 84 B I H X S+ 0 0 65 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.862 109.4 48.9 -69.4 -37.6 40.2 38.3 -16.6 186 85 B K H X S+ 0 0 55 -4,-1.4 4,-1.9 2,-0.2 -2,-0.2 0.849 109.7 50.3 -71.2 -39.2 40.0 39.9 -20.0 187 86 B Y H X S+ 0 0 41 -4,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.895 110.1 52.7 -61.5 -41.3 43.5 41.5 -19.7 188 87 B Y H X S+ 0 0 66 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.912 108.4 48.9 -59.1 -45.7 44.7 38.0 -18.7 189 88 B K H X S+ 0 0 122 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.871 110.7 50.7 -67.0 -37.4 43.2 36.4 -21.8 190 89 B Q H X S+ 0 0 115 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.912 111.6 47.6 -60.7 -46.9 44.7 39.1 -24.1 191 90 B K H X S+ 0 0 32 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.816 108.8 55.3 -68.9 -30.7 48.1 38.5 -22.5 192 91 B C H X S+ 0 0 56 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.961 109.8 45.4 -62.5 -51.8 47.7 34.7 -22.9 193 92 B E H X S+ 0 0 132 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.897 112.3 52.6 -57.0 -40.6 47.1 35.2 -26.7 194 93 B E H X S+ 0 0 83 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.888 107.2 51.7 -60.9 -42.4 50.0 37.5 -26.8 195 94 B W H X S+ 0 0 98 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.836 107.3 53.3 -63.3 -37.1 52.2 34.9 -25.1 196 95 B E H X S+ 0 0 102 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.941 112.7 43.1 -64.9 -49.1 51.2 32.3 -27.7 197 96 B L H X S+ 0 0 107 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.901 113.1 52.6 -59.6 -46.3 52.2 34.7 -30.5 198 97 B T H X S+ 0 0 42 -4,-2.9 4,-2.4 2,-0.2 5,-0.2 0.954 111.2 47.1 -54.4 -53.6 55.4 35.6 -28.7 199 98 B K H X S+ 0 0 66 -4,-2.8 4,-2.9 2,-0.2 5,-0.2 0.926 110.2 52.4 -51.0 -51.2 56.3 31.9 -28.3 200 99 B K H X S+ 0 0 88 -4,-2.5 4,-0.7 1,-0.2 -1,-0.2 0.902 111.6 47.6 -54.4 -45.3 55.5 31.2 -32.0 201 100 B V H >X S+ 0 0 90 -4,-2.4 3,-0.6 2,-0.2 4,-0.5 0.939 116.6 40.9 -59.6 -49.7 57.8 34.0 -33.1 202 101 B I H >X S+ 0 0 75 -4,-2.4 4,-3.1 1,-0.2 3,-1.5 0.901 105.7 61.9 -78.2 -37.9 60.7 33.0 -30.9 203 102 B N H 3< S+ 0 0 99 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.715 95.6 65.8 -54.1 -25.1 60.5 29.2 -31.4 204 103 B K H << S+ 0 0 146 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.2 0.840 119.1 19.5 -62.4 -34.8 61.2 29.9 -35.2 205 104 B F H << S+ 0 0 167 -3,-1.5 2,-1.0 -4,-0.5 -2,-0.2 0.784 116.4 63.8-107.0 -37.1 64.7 31.2 -34.4 206 105 B V < 0 0 104 -4,-3.1 -1,-0.2 0, 0.0 -4,-0.0 -0.775 360.0 360.0-103.6 91.3 65.6 29.8 -30.9 207 106 B K 0 0 218 -2,-1.0 -3,-0.0 -3,-0.1 -4,-0.0 -0.907 360.0 360.0-121.6 360.0 65.6 26.0 -31.5