==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSCRIPTION REGULATOR 06-AUG-12 4GGG . COMPND 2 MOLECULE: REPRESSOR PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR G.C.CAMPANELLO,Z.MA,N.E.GROSSOEHME,D.K.CHAKROVORTY,A.J.GUERR . 185 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11942.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 141 76.2 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 . 19 10.3 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 . 2 1.1 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 . 5 2.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 101 54.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.2 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 0 2 0 1 0 2 2 1 2 0 0 0 0 0 0 0 0 0 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 1 0 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 11 A D > 0 0 137 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -39.4 -16.0 -4.6 5.0 2 12 A T H > + 0 0 87 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.938 360.0 42.8 -55.9 -48.0 -13.8 -1.6 4.4 3 13 A L H > S+ 0 0 133 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.793 111.7 54.4 -74.5 -27.9 -10.8 -3.3 6.0 4 14 A E H > S+ 0 0 129 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.897 109.5 48.5 -67.6 -39.8 -11.6 -6.6 4.2 5 15 A R H X S+ 0 0 126 -4,-2.7 4,-2.0 2,-0.2 -2,-0.2 0.907 109.9 51.4 -66.2 -40.1 -11.5 -4.6 0.9 6 16 A V H X S+ 0 0 54 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.918 107.4 54.2 -61.0 -42.0 -8.3 -3.0 1.9 7 17 A T H X S+ 0 0 66 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.914 107.1 50.3 -55.7 -45.0 -6.9 -6.5 2.7 8 18 A E H X S+ 0 0 122 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.875 108.4 53.4 -63.7 -36.9 -7.9 -7.5 -0.9 9 19 A I H X S+ 0 0 53 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.961 112.2 43.0 -61.1 -51.9 -6.1 -4.5 -2.3 10 20 A F H X S+ 0 0 118 -4,-2.5 4,-0.8 1,-0.2 -2,-0.2 0.857 109.9 56.7 -64.4 -37.1 -2.8 -5.3 -0.5 11 21 A K H >< S+ 0 0 154 -4,-2.6 3,-0.7 1,-0.2 -1,-0.2 0.885 105.0 53.3 -59.6 -37.9 -3.1 -9.0 -1.3 12 22 A A H 3< S+ 0 0 6 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.833 109.5 48.1 -65.7 -32.7 -3.2 -8.0 -5.0 13 23 A L H 3< S+ 0 0 33 -4,-1.2 2,-2.4 -3,-0.2 -1,-0.2 0.559 83.1 99.5 -83.5 -10.1 -0.1 -6.0 -4.7 14 24 A G << + 0 0 64 -4,-0.8 2,-0.3 -3,-0.7 -1,-0.2 -0.261 65.5 86.3 -80.1 56.0 1.9 -8.7 -2.9 15 25 A D S > S- 0 0 17 -2,-2.4 4,-2.5 1,-0.1 5,-0.2 -0.955 71.1-136.1-159.3 133.3 3.7 -9.9 -5.9 16 26 A Y H > S+ 0 0 125 -2,-0.3 4,-2.4 1,-0.2 5,-0.1 0.903 105.5 44.8 -60.4 -47.8 7.0 -8.9 -7.6 17 27 A N H > S+ 0 0 4 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.871 113.1 51.0 -67.6 -34.7 5.7 -9.0 -11.2 18 28 A R H > S+ 0 0 23 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.887 109.9 50.7 -69.6 -35.5 2.5 -7.2 -10.3 19 29 A I H X S+ 0 0 59 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.917 109.2 51.2 -63.8 -41.3 4.6 -4.5 -8.6 20 30 A R H X S+ 0 0 66 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.906 111.3 48.1 -61.6 -40.9 6.8 -4.2 -11.7 21 31 A I H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.939 112.5 48.2 -62.7 -46.5 3.6 -3.8 -13.7 22 32 A M H X S+ 0 0 2 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.901 112.1 49.5 -59.9 -43.3 2.2 -1.2 -11.3 23 33 A E H X S+ 0 0 85 -4,-2.7 4,-1.0 2,-0.2 -1,-0.2 0.912 109.7 50.1 -67.2 -43.4 5.5 0.7 -11.3 24 34 A L H >X S+ 0 0 24 -4,-2.3 4,-2.0 1,-0.2 3,-0.9 0.917 110.6 50.9 -57.5 -44.3 5.7 0.8 -15.1 25 35 A L H 3< S+ 0 0 8 -4,-2.3 47,-0.3 1,-0.3 -1,-0.2 0.804 101.2 62.0 -66.5 -28.3 2.1 2.1 -15.3 26 36 A S H 3< S+ 0 0 61 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.798 106.3 47.1 -66.9 -25.9 3.1 4.8 -12.8 27 37 A V H << S- 0 0 108 -4,-1.0 2,-0.3 -3,-0.9 -2,-0.2 0.920 134.5 -20.4 -78.9 -46.8 5.5 6.0 -15.5 28 38 A S < - 0 0 69 -4,-2.0 -1,-0.3 2,-0.0 -2,-0.1 -0.963 69.0 -99.9-160.9 145.3 3.0 5.9 -18.3 29 39 A E - 0 0 90 -2,-0.3 2,-0.3 -3,-0.1 42,-0.2 -0.282 51.8-172.6 -60.2 154.6 -0.3 4.2 -19.2 30 40 A A B -A 70 0A 5 40,-2.4 40,-3.2 4,-0.0 2,-0.1 -1.000 27.5-119.5-157.5 149.5 0.3 1.2 -21.5 31 41 A S > - 0 0 39 -2,-0.3 4,-2.2 38,-0.2 5,-0.2 -0.332 42.3-105.5 -76.8 168.1 -1.1 -1.5 -23.7 32 42 A V H > S+ 0 0 25 36,-0.5 4,-2.9 1,-0.2 5,-0.2 0.941 121.3 53.0 -60.3 -48.0 -0.6 -5.2 -22.9 33 43 A G H > S+ 0 0 28 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.898 110.6 46.9 -54.6 -44.4 1.9 -5.5 -25.7 34 44 A H H > S+ 0 0 82 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.897 111.5 49.8 -67.9 -42.3 3.9 -2.6 -24.4 35 45 A I H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 6,-0.2 0.941 112.6 48.0 -60.8 -46.9 3.9 -3.9 -20.8 36 46 A S H X>S+ 0 0 19 -4,-2.9 5,-1.6 1,-0.2 4,-1.0 0.928 113.9 47.0 -58.4 -48.0 5.1 -7.3 -22.0 37 47 A H H ><5S+ 0 0 143 -4,-2.4 3,-0.5 -5,-0.2 -2,-0.2 0.939 115.1 45.3 -59.4 -50.4 7.8 -5.8 -24.1 38 48 A Q H 3<5S+ 0 0 92 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.853 121.6 35.3 -64.5 -40.0 9.1 -3.4 -21.4 39 49 A L H 3<5S- 0 0 13 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.412 102.5-120.9 -99.6 1.2 9.1 -5.9 -18.6 40 50 A N T <<5 + 0 0 93 -4,-1.0 100,-0.3 -3,-0.5 2,-0.3 0.943 69.0 133.0 52.1 49.2 10.1 -9.1 -20.4 41 51 A L < - 0 0 3 -5,-1.6 -1,-0.2 -6,-0.2 -2,-0.1 -0.926 62.2-102.7-121.1 152.6 6.9 -10.8 -19.4 42 52 A S > - 0 0 15 -2,-0.3 4,-3.1 1,-0.1 5,-0.2 -0.401 23.9-122.6 -74.8 152.3 4.7 -12.8 -21.7 43 53 A Q H > S+ 0 0 116 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.903 114.3 52.9 -61.6 -39.9 1.5 -11.2 -23.0 44 54 A S H > S+ 0 0 55 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.929 111.8 46.4 -60.4 -42.9 -0.5 -14.1 -21.6 45 55 A N H > S+ 0 0 3 90,-0.4 4,-2.5 2,-0.2 5,-0.2 0.963 112.7 49.4 -61.4 -51.5 1.2 -13.6 -18.2 46 56 A V H X S+ 0 0 0 -4,-3.1 4,-2.5 1,-0.2 5,-0.2 0.916 109.9 51.3 -55.3 -46.6 0.6 -9.8 -18.3 47 57 A S H X S+ 0 0 58 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.901 109.8 50.4 -57.1 -43.3 -3.1 -10.3 -19.2 48 58 A H H X S+ 0 0 62 -4,-2.0 4,-1.7 -5,-0.2 -2,-0.2 0.937 111.8 46.4 -62.4 -47.8 -3.5 -12.7 -16.3 49 59 A Q H X S+ 0 0 4 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.874 110.9 52.9 -61.7 -39.2 -1.9 -10.3 -13.8 50 60 A L H X S+ 0 0 1 -4,-2.5 4,-3.4 2,-0.2 -1,-0.2 0.863 105.0 54.2 -66.8 -37.3 -4.0 -7.3 -15.1 51 61 A K H X S+ 0 0 148 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.930 112.1 45.7 -58.5 -44.7 -7.2 -9.2 -14.7 52 62 A L H X S+ 0 0 59 -4,-1.7 4,-1.4 2,-0.2 -2,-0.2 0.940 114.9 46.1 -64.6 -48.9 -6.2 -9.8 -11.1 53 63 A L H <>S+ 0 0 0 -4,-2.9 5,-2.2 1,-0.2 6,-0.8 0.909 112.8 50.5 -62.0 -40.9 -5.1 -6.2 -10.6 54 64 A K H ><5S+ 0 0 94 -4,-3.4 3,-2.2 1,-0.2 -1,-0.2 0.912 105.3 55.8 -65.3 -41.7 -8.3 -4.9 -12.3 55 65 A S H 3<5S+ 0 0 89 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.834 108.3 49.5 -57.3 -33.6 -10.5 -7.1 -10.1 56 66 A A T 3<5S- 0 0 20 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.289 113.7-122.8 -89.1 8.5 -8.9 -5.4 -7.1 57 67 A H T < 5S+ 0 0 139 -3,-2.2 -3,-0.2 2,-0.2 -2,-0.1 0.777 81.2 116.7 55.0 32.7 -9.5 -1.9 -8.6 58 68 A V S S-B 67 0A 99 3,-2.8 3,-2.4 -2,-0.6 2,-0.3 -0.997 72.9 -33.8-123.1 126.2 -8.1 3.7 -27.6 65 75 A G T 3 S- 0 0 76 -2,-0.4 -2,-0.0 1,-0.3 0, 0.0 -0.541 124.6 -38.8 58.3-123.1 -8.7 2.6 -31.2 66 76 A Q T 3 S+ 0 0 169 -2,-0.3 2,-0.4 -3,-0.1 -1,-0.3 -0.037 121.1 96.4-116.8 29.1 -9.4 -1.1 -30.7 67 77 A S E < S- B 0 64A 68 -3,-2.4 -3,-2.8 -36,-0.0 2,-0.5 -0.920 71.7-124.2-120.9 144.8 -6.8 -1.6 -28.0 68 78 A M E - B 0 63A 67 -2,-0.4 2,-0.5 -5,-0.2 -36,-0.5 -0.739 22.8-158.5 -86.7 129.7 -7.1 -1.6 -24.2 69 79 A I E - B 0 62A 22 -7,-3.4 -7,-2.2 -2,-0.5 2,-0.3 -0.946 9.3-149.6-113.2 123.7 -4.8 0.9 -22.5 70 80 A Y E +AB 30 61A 33 -40,-3.2 -40,-2.4 -2,-0.5 2,-0.3 -0.645 22.2 161.2 -98.0 146.2 -4.0 0.2 -18.8 71 81 A S E - B 0 60A 15 -11,-2.1 -11,-2.7 -2,-0.3 -45,-0.1 -0.954 50.9 -76.7-148.8 163.6 -3.2 2.7 -16.0 72 82 A L E - B 0 59A 14 -47,-0.3 -13,-0.3 -2,-0.3 -14,-0.1 -0.439 52.8-115.1 -59.3 142.5 -3.2 2.8 -12.3 73 83 A D S S- 0 0 42 -15,-2.8 2,-0.3 1,-0.1 -14,-0.1 0.915 75.6 -39.9 -52.6 -52.4 -6.8 3.1 -11.2 74 84 A D S >> S- 0 0 61 -16,-0.3 4,-2.2 -14,-0.0 3,-0.6 -0.936 70.7 -69.1-162.7-175.2 -6.5 6.5 -9.6 75 85 A I H 3> S+ 0 0 116 -2,-0.3 4,-3.3 1,-0.2 5,-0.2 0.803 121.5 59.0 -58.7 -34.5 -4.4 9.0 -7.6 76 86 A H H 3> S+ 0 0 125 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.922 109.0 45.2 -61.0 -43.5 -4.8 7.0 -4.3 77 87 A V H <> S+ 0 0 16 -3,-0.6 4,-2.3 2,-0.2 -2,-0.2 0.944 113.9 49.4 -64.5 -46.4 -3.3 4.0 -5.9 78 88 A A H X S+ 0 0 37 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.914 112.6 47.8 -57.9 -45.1 -0.5 6.1 -7.4 79 89 A T H X S+ 0 0 70 -4,-3.3 4,-2.5 1,-0.2 5,-0.3 0.913 109.8 52.6 -63.3 -44.8 0.2 7.7 -4.0 80 90 A M H X S+ 0 0 68 -4,-2.6 4,-1.8 -5,-0.2 -1,-0.2 0.917 114.2 42.8 -53.8 -48.6 0.2 4.4 -2.2 81 91 A L H X S+ 0 0 20 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.919 114.6 47.8 -68.8 -46.8 2.8 3.0 -4.6 82 92 A K H X S+ 0 0 59 -4,-2.6 4,-2.2 -5,-0.2 -2,-0.2 0.906 113.9 47.7 -63.2 -42.2 5.0 6.0 -4.8 83 93 A Q H X S+ 0 0 126 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.874 112.8 49.6 -66.2 -37.3 5.0 6.4 -1.0 84 94 A A H X S+ 0 0 54 -4,-1.8 4,-2.4 -5,-0.3 -2,-0.2 0.926 110.6 49.2 -65.7 -45.8 5.8 2.6 -0.6 85 95 A I H X S+ 0 0 62 -4,-2.7 4,-1.3 1,-0.2 -2,-0.2 0.924 113.0 47.6 -59.0 -44.6 8.7 2.8 -3.1 86 96 A H H X S+ 0 0 116 -4,-2.2 4,-2.0 1,-0.2 3,-0.3 0.903 110.1 52.6 -62.4 -42.7 10.1 5.8 -1.3 87 97 A H H < S+ 0 0 105 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.894 107.9 51.6 -62.2 -39.5 9.7 4.1 2.1 88 98 A A H < S+ 0 0 73 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.792 111.6 49.5 -65.9 -29.0 11.6 1.1 0.7 89 99 A N H < S+ 0 0 131 -4,-1.3 -2,-0.2 -3,-0.3 -1,-0.2 0.862 91.0 83.3 -81.9 -39.8 14.4 3.3 -0.5 90 100 A H S < S- 0 0 67 -4,-2.0 2,-0.0 1,-0.1 0, 0.0 -0.228 90.4 -87.0 -72.6 158.1 15.3 5.5 2.5 91 101 A P 0 0 121 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.293 360.0 360.0 -62.5 146.2 17.6 4.4 5.4 92 102 A K 0 0 176 -3,-0.1 -4,-0.0 -4,-0.1 -2,-0.0 -0.555 360.0 360.0-107.6 360.0 16.1 2.4 8.3 93 !* 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 94 9 B N > 0 0 145 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 122.3 6.8 -27.5 16.7 95 10 B T H > + 0 0 105 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.924 360.0 52.0 -59.7 -51.5 6.8 -23.8 16.1 96 11 B D H > S+ 0 0 80 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.866 110.2 52.0 -51.9 -39.9 9.8 -23.7 13.8 97 12 B T H > S+ 0 0 64 2,-0.2 4,-2.5 1,-0.2 3,-0.3 0.949 107.8 48.7 -64.2 -50.2 8.2 -26.5 11.7 98 13 B L H X S+ 0 0 114 -4,-2.1 4,-1.8 1,-0.3 -1,-0.2 0.808 109.7 54.0 -64.0 -28.3 4.9 -24.7 11.3 99 14 B E H X S+ 0 0 124 -4,-2.0 4,-1.5 2,-0.2 -1,-0.3 0.852 108.5 48.7 -72.2 -34.8 6.8 -21.6 10.2 100 15 B R H X S+ 0 0 159 -4,-1.6 4,-1.7 -3,-0.3 -2,-0.2 0.882 110.8 50.7 -67.9 -39.6 8.6 -23.7 7.6 101 16 B V H X S+ 0 0 48 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.875 105.8 56.4 -64.5 -37.5 5.3 -25.1 6.4 102 17 B T H X S+ 0 0 67 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.920 106.9 49.0 -59.3 -42.9 4.0 -21.5 6.2 103 18 B E H X S+ 0 0 46 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.853 109.2 53.6 -66.8 -34.9 6.8 -20.7 3.8 104 19 B I H X S+ 0 0 43 -4,-1.7 4,-1.5 2,-0.2 -2,-0.2 0.968 112.7 41.5 -62.5 -52.9 6.1 -23.8 1.7 105 20 B F H X S+ 0 0 123 -4,-2.5 4,-0.9 1,-0.2 -2,-0.2 0.869 113.4 53.7 -66.2 -35.7 2.4 -22.9 1.2 106 21 B K H >< S+ 0 0 154 -4,-2.4 3,-0.7 -5,-0.2 -1,-0.2 0.909 107.4 51.0 -63.2 -42.5 3.2 -19.2 0.7 107 22 B A H 3< S+ 0 0 5 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.827 113.7 46.0 -62.6 -31.0 5.7 -20.1 -2.1 108 23 B L H 3< S+ 0 0 26 -4,-1.5 2,-2.4 1,-0.2 -1,-0.2 0.581 84.3 97.4 -89.1 -10.6 3.0 -22.3 -3.7 109 24 B G << + 0 0 63 -4,-0.9 2,-0.3 -3,-0.7 -1,-0.2 -0.295 66.7 91.0 -78.5 57.7 0.2 -19.6 -3.4 110 25 B D S > S- 0 0 15 -2,-2.4 4,-2.6 1,-0.1 5,-0.2 -0.943 71.0-136.4-157.2 130.5 0.6 -18.4 -7.0 111 26 B Y H > S+ 0 0 126 -2,-0.3 4,-2.0 1,-0.2 -1,-0.1 0.919 106.5 42.1 -51.2 -55.1 -1.0 -19.3 -10.3 112 27 B N H > S+ 0 0 5 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.889 113.2 52.6 -64.8 -38.0 2.2 -19.3 -12.3 113 28 B R H > S+ 0 0 23 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.877 107.4 52.3 -68.5 -33.2 4.2 -21.1 -9.7 114 29 B I H X S+ 0 0 73 -4,-2.6 4,-2.9 2,-0.2 -1,-0.2 0.914 108.2 52.1 -63.0 -41.6 1.6 -23.8 -9.5 115 30 B R H X S+ 0 0 66 -4,-2.0 4,-2.1 -5,-0.2 -2,-0.2 0.903 110.2 48.3 -59.8 -42.6 1.9 -24.2 -13.3 116 31 B I H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.930 113.0 47.5 -63.0 -46.0 5.7 -24.5 -13.0 117 32 B M H X S+ 0 0 1 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.902 110.0 52.8 -61.8 -42.3 5.3 -27.1 -10.2 118 33 B E H < S+ 0 0 85 -4,-2.9 4,-0.4 1,-0.2 -1,-0.2 0.906 110.0 48.5 -62.6 -40.5 2.8 -29.1 -12.2 119 34 B L H >X S+ 0 0 24 -4,-2.1 3,-1.5 1,-0.2 4,-1.5 0.916 109.4 52.1 -65.1 -43.2 5.1 -29.2 -15.1 120 35 B L H 3< S+ 0 0 7 -4,-2.3 47,-0.4 1,-0.3 -1,-0.2 0.791 99.6 64.7 -63.7 -26.9 8.0 -30.4 -12.9 121 36 B S T 3< S+ 0 0 32 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.650 102.5 49.4 -71.5 -14.2 5.8 -33.1 -11.6 122 37 B V T <4 S- 0 0 106 -3,-1.5 2,-0.3 -4,-0.4 -2,-0.2 0.854 133.0 -31.9 -85.6 -42.2 5.8 -34.6 -15.1 123 38 B S < - 0 0 72 -4,-1.5 -1,-0.4 2,-0.0 -2,-0.0 -0.963 67.6 -85.3-170.1 153.4 9.6 -34.4 -15.4 124 39 B E - 0 0 96 -2,-0.3 2,-0.3 -3,-0.1 42,-0.2 -0.324 54.6-175.3 -57.0 150.9 12.7 -32.4 -14.4 125 40 B A E -C 165 0B 7 40,-2.2 40,-3.0 4,-0.0 2,-0.1 -0.998 26.3-116.1-154.7 150.5 13.3 -29.5 -16.7 126 41 B S E > -C 164 0B 34 -2,-0.3 4,-2.6 38,-0.2 5,-0.2 -0.385 39.0-107.8 -76.2 164.8 15.7 -26.7 -17.6 127 42 B V H > S+ 0 0 21 36,-0.7 4,-2.8 1,-0.2 5,-0.2 0.901 122.2 54.1 -58.4 -41.0 14.6 -23.0 -17.2 128 43 B G H > S+ 0 0 27 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.911 109.7 45.2 -61.8 -44.9 14.5 -22.9 -21.0 129 44 B H H > S+ 0 0 86 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.940 113.8 49.2 -64.1 -46.8 12.2 -25.9 -21.3 130 45 B I H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.935 112.8 47.6 -57.6 -49.6 9.9 -24.6 -18.5 131 46 B S H X>S+ 0 0 15 -4,-2.8 5,-2.0 1,-0.2 4,-0.7 0.922 113.9 46.6 -57.7 -49.7 9.7 -21.1 -20.1 132 47 B H H ><5S+ 0 0 143 -4,-2.3 3,-0.7 -5,-0.2 -1,-0.2 0.929 113.6 47.6 -60.6 -47.5 9.0 -22.4 -23.5 133 48 B Q H 3<5S+ 0 0 101 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.840 119.4 37.5 -65.4 -36.4 6.3 -24.9 -22.4 134 49 B L H 3<5S- 0 0 16 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.372 105.4-119.2 -99.0 4.8 4.4 -22.5 -20.2 135 50 B N T <<5S+ 0 0 95 -4,-0.7 -90,-0.4 -3,-0.7 2,-0.3 0.945 70.5 132.8 51.5 50.1 4.7 -19.3 -22.4 136 51 B L < - 0 0 5 -5,-2.0 -1,-0.2 -6,-0.2 -2,-0.1 -0.934 62.8-100.3-123.6 152.0 6.6 -17.5 -19.6 137 52 B S > - 0 0 13 -2,-0.3 4,-2.8 1,-0.1 5,-0.2 -0.368 25.2-125.2 -69.9 151.4 9.8 -15.6 -19.9 138 53 B Q H > S+ 0 0 120 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.901 111.8 50.7 -62.1 -41.5 13.1 -17.2 -18.9 139 54 B S H > S+ 0 0 60 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.898 112.2 46.9 -66.6 -38.7 14.0 -14.4 -16.5 140 55 B N H > S+ 0 0 5 -100,-0.3 4,-2.5 2,-0.2 5,-0.2 0.949 112.5 49.3 -62.6 -49.4 10.5 -14.6 -14.9 141 56 B V H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.912 110.5 51.7 -56.9 -43.5 10.8 -18.4 -14.6 142 57 B S H X S+ 0 0 34 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.933 109.4 49.4 -57.4 -49.0 14.2 -18.0 -13.0 143 58 B H H X S+ 0 0 71 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.916 113.4 46.1 -57.2 -45.6 12.9 -15.6 -10.5 144 59 B Q H X S+ 0 0 3 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.910 111.2 51.7 -66.4 -43.2 10.0 -17.9 -9.5 145 60 B L H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.893 106.9 53.1 -61.8 -40.3 12.2 -21.0 -9.3 146 61 B K H X S+ 0 0 125 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.848 110.3 49.2 -64.0 -32.9 14.6 -19.2 -7.0 147 62 B L H X S+ 0 0 54 -4,-1.4 4,-1.1 -5,-0.2 -2,-0.2 0.898 112.2 47.3 -68.2 -43.3 11.6 -18.4 -4.8 148 63 B L H <>S+ 0 0 0 -4,-2.4 5,-2.5 1,-0.2 6,-0.8 0.852 111.1 51.8 -68.2 -35.2 10.4 -22.0 -4.9 149 64 B K H ><5S+ 0 0 76 -4,-2.7 3,-1.5 3,-0.2 -1,-0.2 0.882 104.7 54.4 -69.8 -37.9 13.9 -23.3 -4.1 150 65 B S H 3<5S+ 0 0 87 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.810 108.6 50.7 -67.4 -25.9 14.4 -21.0 -1.0 151 66 B A T 3<5S- 0 0 11 -4,-1.1 -1,-0.3 -5,-0.1 -2,-0.2 0.458 116.5-122.8 -84.7 -2.5 11.1 -22.5 0.2 152 67 B H T < 5S+ 0 0 132 -3,-1.5 -3,-0.2 2,-0.2 -2,-0.1 0.762 81.1 115.2 68.0 28.1 12.6 -26.0 -0.4 153 68 B V S -D 162 0B 109 3,-3.0 3,-2.0 -2,-0.4 2,-0.2 -0.741 64.0 -81.5-118.0 79.0 24.5 -29.2 -16.1 160 75 B G T 3 S- 0 0 70 -2,-0.4 -1,-0.3 1,-0.3 0, 0.0 -0.415 112.6 -3.4 57.9-125.3 27.2 -26.9 -17.2 161 76 B Q T 3 S+ 0 0 206 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.529 127.9 72.7 -77.2 -5.1 25.6 -23.6 -18.3 162 77 B S E < S- D 0 159B 44 -3,-2.0 -3,-3.0 -36,-0.0 2,-0.5 -0.777 70.7-139.9-110.2 156.8 22.1 -24.9 -17.7 163 78 B M E - D 0 158B 84 -2,-0.3 -36,-0.7 -5,-0.2 2,-0.6 -0.962 9.2-150.9-115.4 125.3 20.2 -25.6 -14.5 164 79 B I E -CD 126 157B 17 -7,-2.9 -7,-2.3 -2,-0.5 2,-0.3 -0.849 17.2-161.4 -96.2 119.7 18.0 -28.7 -14.2 165 80 B Y E +CD 125 156B 8 -40,-3.0 -40,-2.2 -2,-0.6 2,-0.3 -0.720 14.7 166.8-101.0 149.9 15.1 -28.1 -11.8 166 81 B S E - D 0 155B 20 -11,-2.0 -11,-2.6 -2,-0.3 -45,-0.1 -0.981 47.4 -81.4-151.1 158.4 12.9 -30.8 -10.2 167 82 B L E - D 0 154B 16 -47,-0.4 -13,-0.3 -2,-0.3 -14,-0.1 -0.400 50.9-118.2 -55.3 140.8 10.4 -31.1 -7.4 168 83 B D S S- 0 0 48 -15,-2.8 2,-0.3 1,-0.1 -14,-0.1 0.935 73.9 -41.4 -57.1 -51.6 12.5 -31.3 -4.2 169 84 B D S >> S- 0 0 61 -16,-0.3 4,-2.0 1,-0.0 3,-0.6 -0.920 71.3 -67.1-160.5-170.4 11.2 -34.8 -3.3 170 85 B I H 3> S+ 0 0 118 -2,-0.3 4,-3.5 1,-0.2 5,-0.2 0.814 121.0 58.5 -60.3 -37.3 8.3 -37.2 -3.0 171 86 B H H 3> S+ 0 0 124 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.891 108.0 47.4 -62.0 -39.0 6.5 -35.3 -0.3 172 87 B V H <> S+ 0 0 13 -3,-0.6 4,-2.4 2,-0.2 -2,-0.2 0.939 113.5 48.4 -64.5 -46.6 6.3 -32.2 -2.5 173 88 B A H X S+ 0 0 15 -4,-2.0 4,-2.6 1,-0.2 5,-0.2 0.945 113.5 46.6 -57.6 -49.4 5.1 -34.4 -5.4 174 89 B T H X S+ 0 0 69 -4,-3.5 4,-2.5 1,-0.2 5,-0.3 0.914 110.9 52.3 -61.5 -45.6 2.5 -36.0 -3.2 175 90 B M H X S+ 0 0 64 -4,-2.6 4,-2.0 -5,-0.2 -1,-0.2 0.926 113.3 44.4 -50.8 -51.9 1.3 -32.7 -1.8 176 91 B L H X S+ 0 0 19 -4,-2.4 4,-2.8 2,-0.2 5,-0.2 0.918 113.8 47.2 -64.7 -48.3 0.8 -31.2 -5.2 177 92 B K H X S+ 0 0 114 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.894 113.3 48.8 -64.7 -40.5 -0.9 -34.2 -6.8 178 93 B Q H X S+ 0 0 133 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.898 113.0 48.6 -63.2 -40.4 -3.3 -34.6 -3.8 179 94 B A H X S+ 0 0 57 -4,-2.0 4,-2.4 -5,-0.3 -2,-0.2 0.937 111.9 47.6 -67.7 -45.4 -4.1 -30.8 -4.0 180 95 B I H X S+ 0 0 65 -4,-2.8 4,-1.4 1,-0.2 -2,-0.2 0.932 113.9 48.2 -60.4 -46.3 -4.7 -30.9 -7.8 181 96 B H H X S+ 0 0 121 -4,-2.5 4,-2.0 1,-0.2 3,-0.4 0.919 110.5 51.6 -57.5 -45.0 -6.9 -33.9 -7.3 182 97 B H H < S+ 0 0 129 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.884 110.4 48.8 -62.2 -37.4 -8.8 -32.2 -4.5 183 98 B A H < S+ 0 0 84 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.766 110.4 54.2 -70.3 -25.5 -9.3 -29.2 -6.7 184 99 B N H < S+ 0 0 131 -4,-1.4 -2,-0.2 -3,-0.4 -1,-0.2 0.869 90.6 77.4 -82.2 -40.1 -10.6 -31.4 -9.5 185 100 B H < 0 0 84 -4,-2.0 0, 0.0 1,-0.1 0, 0.0 -0.495 360.0 360.0 -77.1 144.2 -13.3 -33.4 -7.8 186 101 B P 0 0 169 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.154 360.0 360.0 -58.7 360.0 -16.7 -31.6 -7.2