==== 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/DNA 25-OCT-12 4HQE . COMPND 2 MOLECULE: TRANSCRIPTIONAL REGULATOR QSRR; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR C.HE,Q.JI,L.ZHANG . 213 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11121.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 154 72.3 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 . 20 9.4 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 . 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 . 14 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 90 42.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 0 0 0 1 4 1 4 0 0 2 0 0 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 . 0 2 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 1 A M 0 0 168 0, 0.0 146,-0.0 0, 0.0 142,-0.0 0.000 360.0 360.0 360.0 -24.6 20.4 -29.6 11.8 2 2 A M - 0 0 54 141,-0.1 131,-0.1 145,-0.0 145,-0.0 -0.259 360.0-155.6-162.8 59.0 18.1 -26.5 12.0 3 3 A E - 0 0 109 1,-0.1 2,-0.4 145,-0.0 145,-0.1 0.127 9.3-123.8 -59.0 154.7 19.2 -24.8 8.8 4 4 A V - 0 0 4 143,-0.6 -1,-0.1 1,-0.0 122,-0.0 -0.806 32.1-105.3 -95.6 133.6 18.9 -21.1 7.9 5 5 A C > - 0 0 29 -2,-0.4 4,-2.5 1,-0.2 5,-0.1 -0.379 21.3-147.5 -55.3 124.7 17.0 -20.0 4.8 6 6 A P H > S+ 0 0 65 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.824 98.5 54.7 -64.9 -32.8 19.5 -18.9 2.1 7 7 A Y H > S+ 0 0 84 2,-0.2 4,-2.5 1,-0.2 5,-0.1 0.923 109.5 44.9 -69.2 -45.7 17.0 -16.3 0.9 8 8 A L H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.945 113.2 52.8 -58.6 -46.9 16.6 -14.7 4.3 9 9 A E H X S+ 0 0 32 -4,-2.5 4,-0.6 1,-0.2 -2,-0.2 0.903 109.6 47.5 -55.5 -45.9 20.4 -14.9 4.6 10 10 A E H >X S+ 0 0 29 -4,-2.6 3,-1.0 1,-0.2 4,-0.5 0.892 107.8 57.3 -62.1 -41.0 20.8 -13.1 1.3 11 11 A T H >X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.3 3,-1.6 0.907 100.9 56.4 -58.3 -41.5 18.3 -10.5 2.4 12 12 A F H 3X S+ 0 0 16 -4,-2.2 4,-1.9 1,-0.3 -1,-0.3 0.681 88.4 75.5 -69.8 -13.5 20.4 -9.6 5.5 13 13 A K H << S+ 0 0 107 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.835 112.4 26.6 -62.4 -29.6 23.3 -8.8 3.2 14 14 A I H X< S+ 0 0 0 -3,-1.6 3,-0.8 -4,-0.5 6,-0.3 0.868 129.6 40.0 -92.2 -52.2 21.4 -5.6 2.4 15 15 A L H 3< S+ 0 0 3 -4,-2.3 6,-0.3 1,-0.3 -3,-0.2 0.812 106.7 65.4 -66.9 -30.9 19.3 -5.1 5.6 16 16 A G T 3< S+ 0 0 3 -4,-1.9 2,-0.3 -5,-0.3 -1,-0.3 -0.039 93.7 77.5 -88.5 31.2 22.1 -6.2 7.9 17 17 A R S < S- 0 0 90 -3,-0.8 4,-0.5 -2,-0.1 3,-0.4 -0.912 94.5 -78.4-132.3 162.5 24.2 -3.2 6.9 18 18 A S S S- 0 0 36 -2,-0.3 2,-1.2 1,-0.2 103,-0.1 -0.236 102.3 -4.3 -60.7 143.8 24.1 0.5 7.9 19 19 A W S > S+ 0 0 52 1,-0.1 4,-2.8 94,-0.1 5,-0.2 -0.026 96.3 104.3 72.8 -29.7 21.5 2.8 6.3 20 20 A N H > S+ 0 0 0 -2,-1.2 4,-2.1 -3,-0.4 5,-0.2 0.880 84.6 42.7 -60.4 -44.7 19.9 0.4 3.8 21 21 A G H > S+ 0 0 0 -4,-0.5 4,-2.1 -6,-0.3 -1,-0.2 0.894 115.6 50.8 -64.4 -40.5 16.6 -0.2 5.7 22 22 A L H > S+ 0 0 12 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.890 111.0 47.9 -65.3 -40.3 16.4 3.5 6.6 23 23 A I H X S+ 0 0 0 -4,-2.8 4,-2.9 2,-0.2 -1,-0.2 0.907 112.3 48.8 -66.5 -42.7 16.9 4.6 2.9 24 24 A I H X S+ 0 0 0 -4,-2.1 4,-1.3 -5,-0.2 -2,-0.2 0.882 114.3 45.8 -66.5 -39.4 14.3 2.1 1.6 25 25 A N H X S+ 0 0 2 -4,-2.1 4,-0.9 2,-0.2 -2,-0.2 0.906 112.4 51.1 -67.4 -43.9 11.8 3.2 4.2 26 26 A Y H >< S+ 0 0 12 -4,-2.5 3,-1.4 1,-0.2 4,-0.2 0.963 110.7 47.9 -57.0 -54.2 12.5 6.9 3.5 27 27 A L H >< S+ 0 0 0 -4,-2.9 3,-1.0 1,-0.3 -1,-0.2 0.794 105.0 61.2 -57.3 -29.6 12.0 6.4 -0.2 28 28 A S H 3< S+ 0 0 32 -4,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.758 106.2 46.0 -71.8 -21.1 8.7 4.5 0.5 29 29 A R T << S+ 0 0 98 -3,-1.4 2,-0.3 -4,-0.9 -1,-0.2 0.265 94.0 98.4-105.4 10.1 7.3 7.6 2.2 30 30 A C S X S- 0 0 25 -3,-1.0 3,-2.6 -4,-0.2 5,-0.1 -0.686 91.8 -88.2 -91.3 151.2 8.4 10.1 -0.6 31 31 A N G > S+ 0 0 144 1,-0.3 3,-1.5 -2,-0.3 -1,-0.1 -0.394 117.1 0.7 -58.9 131.6 6.0 11.3 -3.3 32 32 A D G 3 S- 0 0 127 1,-0.3 -1,-0.3 -4,-0.1 3,-0.1 0.655 119.3 -85.6 56.5 20.0 6.2 8.7 -6.1 33 33 A C G < S+ 0 0 21 -3,-2.6 48,-2.6 1,-0.2 2,-0.3 0.832 99.7 125.5 52.6 37.4 8.8 6.9 -3.9 34 34 A S E < +A 80 0A 33 -3,-1.5 2,-0.3 46,-0.2 46,-0.2 -0.936 32.6 166.2-129.9 143.3 11.4 9.2 -5.4 35 35 A A E -A 79 0A 2 44,-2.2 44,-3.0 -2,-0.3 2,-0.2 -0.988 30.0-119.0-153.8 158.2 13.9 11.6 -4.0 36 36 A H > - 0 0 67 -2,-0.3 4,-1.8 42,-0.2 3,-0.5 -0.572 38.3-104.5 -89.4 160.9 17.0 13.6 -5.0 37 37 A F H > S+ 0 0 62 40,-0.5 4,-2.3 1,-0.2 5,-0.2 0.891 120.8 47.8 -49.3 -50.3 20.4 13.1 -3.4 38 38 A S H > S+ 0 0 73 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.777 105.9 59.4 -70.7 -28.6 20.2 16.2 -1.2 39 39 A D H > S+ 0 0 38 -3,-0.5 4,-2.5 2,-0.2 -1,-0.2 0.953 110.3 41.3 -58.5 -54.0 16.7 15.3 -0.0 40 40 A M H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.910 114.4 52.3 -62.0 -44.2 18.0 12.0 1.4 41 41 A K H < S+ 0 0 83 -4,-2.3 6,-0.4 -5,-0.2 4,-0.3 0.922 114.1 42.6 -60.4 -45.0 21.1 13.6 2.8 42 42 A R H >< S+ 0 0 131 -4,-2.4 3,-0.9 1,-0.2 -2,-0.2 0.934 118.5 43.9 -65.7 -45.1 19.2 16.4 4.6 43 43 A D H 3< S+ 0 0 18 -4,-2.5 65,-0.6 1,-0.3 -2,-0.2 0.712 105.4 59.3 -80.7 -22.8 16.4 14.1 5.9 44 44 A L T 3< S- 0 0 2 -4,-2.3 2,-2.7 -5,-0.2 -1,-0.3 0.477 92.0-156.6 -82.5 -4.3 18.6 11.2 7.1 45 45 A K S < S+ 0 0 127 -3,-0.9 -1,-0.1 -4,-0.3 -2,-0.1 -0.279 73.9 33.3 74.4 -58.6 20.3 13.9 9.3 46 46 A T S S+ 0 0 111 -2,-2.7 2,-0.3 -3,-0.1 -1,-0.2 0.196 81.7 119.9-122.8 10.3 23.7 12.4 9.9 47 47 A I - 0 0 1 -6,-0.4 -3,-0.1 -7,-0.2 -2,-0.1 -0.631 58.2-129.5 -82.4 137.5 24.7 10.5 6.8 48 48 A T > - 0 0 81 -2,-0.3 4,-2.5 1,-0.1 5,-0.1 -0.494 21.0-118.0 -74.3 155.0 27.8 11.6 5.0 49 49 A P H > S+ 0 0 67 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.858 115.8 51.8 -60.1 -37.1 27.5 12.2 1.2 50 50 A R H > S+ 0 0 187 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.917 109.8 47.4 -69.5 -41.7 30.0 9.4 0.5 51 51 A A H > S+ 0 0 22 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.938 113.5 50.1 -61.3 -44.3 28.1 6.9 2.6 52 52 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.951 112.5 45.9 -58.0 -50.3 24.8 8.0 0.9 53 53 A S H X S+ 0 0 57 -4,-2.8 4,-1.9 2,-0.2 -1,-0.2 0.899 114.1 48.4 -59.5 -44.9 26.4 7.6 -2.6 54 54 A L H X S+ 0 0 82 -4,-2.6 4,-2.8 2,-0.2 -1,-0.2 0.946 113.2 47.2 -59.7 -50.8 27.9 4.2 -1.7 55 55 A K H X S+ 0 0 20 -4,-2.9 4,-3.0 1,-0.2 -2,-0.2 0.891 109.2 53.6 -61.6 -39.4 24.6 3.0 -0.3 56 56 A L H X S+ 0 0 6 -4,-2.7 4,-1.6 -5,-0.2 -1,-0.2 0.886 111.4 46.4 -65.5 -33.0 22.7 4.2 -3.3 57 57 A S H X S+ 0 0 58 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.920 111.7 51.6 -70.4 -45.2 25.1 2.3 -5.6 58 58 A E H X S+ 0 0 54 -4,-2.8 4,-1.6 1,-0.2 -2,-0.2 0.936 112.0 46.6 -50.2 -51.1 24.7 -0.8 -3.3 59 59 A L H <>S+ 0 0 0 -4,-3.0 5,-3.1 1,-0.2 6,-1.0 0.798 108.9 54.8 -69.0 -30.3 20.9 -0.5 -3.6 60 60 A A H ><5S+ 0 0 41 -4,-1.6 3,-1.7 3,-0.2 -1,-0.2 0.906 104.8 53.5 -66.6 -42.6 21.0 -0.1 -7.3 61 61 A Q H 3<5S+ 0 0 76 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.890 109.0 48.7 -58.9 -39.4 23.0 -3.3 -7.7 62 62 A W T 3<5S- 0 0 21 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.447 114.4-124.4 -76.1 -0.4 20.2 -5.1 -5.7 63 63 A E T < 5S+ 0 0 123 -3,-1.7 22,-0.3 2,-0.2 21,-0.3 0.828 79.4 120.2 54.7 38.3 17.8 -3.4 -8.0 64 64 A L S - 0 0 17 -18,-2.7 4,-2.9 -2,-0.3 5,-0.2 -0.262 28.2-100.7 -73.9 170.2 11.5 -0.2 -7.6 83 83 A E H > S+ 0 0 128 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.887 130.5 50.9 -58.9 -37.6 8.4 -2.4 -7.2 84 84 A K H > S+ 0 0 33 -21,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.919 110.8 48.0 -63.0 -45.9 10.8 -4.9 -5.5 85 85 A G H > S+ 0 0 0 -22,-0.3 4,-2.3 -21,-0.3 -2,-0.2 0.887 109.6 52.7 -59.2 -42.4 12.0 -2.0 -3.3 86 86 A K H X S+ 0 0 72 -4,-2.9 4,-2.2 2,-0.2 -2,-0.2 0.884 107.6 51.4 -62.9 -40.2 8.4 -1.1 -2.5 87 87 A A H X S+ 0 0 22 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.925 109.5 50.4 -62.5 -42.4 7.6 -4.6 -1.5 88 88 A L H < S+ 0 0 0 -4,-2.1 4,-0.4 2,-0.2 -2,-0.2 0.926 108.3 52.1 -60.9 -44.8 10.6 -4.6 0.8 89 89 A A H >< S+ 0 0 2 -4,-2.3 3,-1.6 1,-0.2 4,-0.3 0.927 109.3 49.9 -55.3 -49.7 9.5 -1.3 2.4 90 90 A E H >< S+ 0 0 125 -4,-2.2 3,-1.5 1,-0.3 -1,-0.2 0.858 104.8 58.1 -52.9 -42.6 6.1 -2.8 3.1 91 91 A A T 3< S+ 0 0 8 -4,-2.0 -1,-0.3 1,-0.3 108,-0.2 0.510 99.1 61.7 -72.3 -3.5 7.7 -5.9 4.7 92 92 A L T <> S+ 0 0 3 -3,-1.6 4,-1.5 -4,-0.4 3,-0.4 0.485 77.3 89.0 -99.9 -8.6 9.4 -3.5 7.2 93 93 A H H <> S+ 0 0 83 -3,-1.5 4,-2.2 -4,-0.3 3,-0.4 0.923 83.3 53.4 -55.5 -48.9 6.2 -2.2 8.7 94 94 A P H > S+ 0 0 49 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.813 107.2 54.1 -61.2 -26.9 5.9 -4.9 11.4 95 95 A I H > S+ 0 0 0 -3,-0.4 4,-2.1 100,-0.3 -2,-0.2 0.868 108.0 49.4 -67.0 -39.0 9.5 -4.0 12.5 96 96 A E H X S+ 0 0 34 -4,-1.5 4,-1.6 -3,-0.4 -1,-0.2 0.838 110.1 50.3 -71.3 -34.4 8.4 -0.4 12.9 97 97 A A H X S+ 0 0 56 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.840 109.9 51.1 -69.3 -35.4 5.4 -1.4 14.9 98 98 A W H X S+ 0 0 11 -4,-1.6 4,-1.4 -5,-0.2 5,-0.3 0.888 106.9 53.5 -68.3 -41.2 7.7 -3.5 17.2 99 99 A A H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 3,-0.4 0.911 105.3 55.6 -57.1 -43.9 10.0 -0.6 17.7 100 100 A Q H < S+ 0 0 103 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.928 113.6 39.1 -53.9 -49.3 7.0 1.5 18.8 101 101 A S H < S+ 0 0 96 -4,-1.5 -1,-0.2 1,-0.1 -2,-0.2 0.642 130.0 22.8 -77.4 -19.8 6.1 -1.0 21.5 102 102 A Y H < S+ 0 0 101 -4,-1.4 2,-0.3 -3,-0.4 -3,-0.2 0.649 91.7 95.9-127.0 -23.8 9.5 -2.0 22.8 103 103 A V < - 0 0 12 -4,-2.3 2,-0.3 -5,-0.3 9,-0.0 -0.614 58.0-140.7 -90.1 136.8 12.3 0.6 22.1 104 104 A D 0 0 149 -2,-0.3 -3,-0.0 7,-0.1 -4,-0.0 -0.995 360.0 360.0-139.3 132.9 13.3 3.2 24.6 105 105 A L 0 0 103 -2,-0.3 -2,-0.1 0, 0.0 9,-0.0 -0.653 360.0 360.0 55.3 360.0 14.0 6.1 23.9 106 !* 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 0.0 107 3 B E 0 0 117 0, 0.0 2,-0.2 0, 0.0 -63,-0.1 0.000 360.0 360.0 360.0 173.3 11.2 12.5 8.1 108 4 B V - 0 0 24 -65,-0.6 -86,-0.0 1,-0.1 -82,-0.0 -0.319 360.0-124.1 -86.7 131.7 12.6 9.5 10.0 109 5 B C > - 0 0 22 -2,-0.2 4,-2.2 1,-0.2 -1,-0.1 -0.453 17.0-154.1 -59.8 120.1 11.1 7.4 12.8 110 6 B P H > S+ 0 0 60 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.562 95.0 58.0 -77.6 -11.5 13.8 7.4 15.7 111 7 B Y H > S+ 0 0 79 2,-0.2 4,-2.2 3,-0.1 5,-0.1 0.847 108.5 44.9 -81.3 -40.6 12.4 4.1 16.9 112 8 B L H > S+ 0 0 2 2,-0.2 4,-1.5 1,-0.2 5,-0.2 0.898 110.3 55.1 -66.3 -43.0 13.1 2.6 13.5 113 9 B E H X S+ 0 0 54 -4,-2.2 4,-0.8 1,-0.2 3,-0.5 0.940 110.3 46.4 -50.9 -49.6 16.5 4.3 13.5 114 10 B E H >< S+ 0 0 48 -4,-1.3 3,-0.9 1,-0.2 4,-0.4 0.901 107.1 57.5 -62.6 -41.8 17.2 2.6 16.9 115 11 B T H >X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 3,-0.8 0.774 102.7 54.6 -61.5 -28.1 16.0 -0.8 15.6 116 12 B F H 3X S+ 0 0 17 -4,-1.5 4,-2.6 -3,-0.5 -1,-0.2 0.691 87.1 78.2 -84.1 -15.8 18.5 -0.7 12.8 117 13 B K H << S+ 0 0 110 -3,-0.9 -1,-0.2 -4,-0.8 -2,-0.2 0.707 115.1 21.4 -57.2 -23.3 21.4 -0.2 15.2 118 14 B I H X4 S+ 0 0 3 -3,-0.8 3,-0.9 -4,-0.4 6,-0.3 0.708 130.3 44.5-107.7 -45.1 21.0 -4.0 15.8 119 15 B L H 3< S+ 0 0 4 -4,-2.4 6,-0.3 1,-0.3 -3,-0.2 0.841 107.5 60.6 -69.7 -33.0 19.2 -5.1 12.7 120 16 B G T 3< S+ 0 0 1 -4,-2.6 2,-0.3 -104,-0.2 -1,-0.3 -0.052 97.0 74.9 -89.3 33.3 21.5 -3.1 10.4 121 17 B R S < S- 0 0 87 -3,-0.9 4,-0.4 -104,-0.2 3,-0.1 -0.829 95.5 -68.6-131.2 171.8 24.6 -4.9 11.6 122 18 B S S S- 0 0 44 -2,-0.3 2,-1.7 1,-0.2 -105,-0.1 -0.321 101.9 -11.7 -65.3 140.5 26.0 -8.4 10.9 123 19 B W S > S+ 0 0 52 1,-0.2 4,-3.0 -111,-0.0 5,-0.2 -0.041 96.0 107.0 75.6 -33.4 24.3 -11.6 12.2 124 20 B N H > S+ 0 0 6 -2,-1.7 4,-2.6 -6,-0.3 5,-0.3 0.887 83.9 43.3 -47.5 -53.5 21.7 -10.1 14.6 125 21 B G H > S+ 0 0 1 -4,-0.4 4,-2.1 -6,-0.3 -1,-0.2 0.895 116.6 47.7 -58.9 -42.1 18.7 -10.7 12.4 126 22 B L H > S+ 0 0 10 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.867 111.8 50.4 -70.5 -36.9 19.8 -14.2 11.5 127 23 B I H X S+ 0 0 0 -4,-3.0 4,-2.6 2,-0.2 5,-0.2 0.936 112.1 45.0 -68.4 -48.5 20.6 -15.1 15.1 128 24 B I H X S+ 0 0 2 -4,-2.6 4,-1.9 -5,-0.2 -2,-0.2 0.885 114.3 50.5 -65.9 -34.5 17.2 -13.9 16.5 129 25 B N H < S+ 0 0 1 -4,-2.1 4,-0.5 -5,-0.3 -1,-0.2 0.878 110.7 49.3 -64.5 -39.7 15.5 -15.7 13.6 130 26 B Y H >X S+ 0 0 4 -4,-2.1 3,-1.0 1,-0.2 4,-0.6 0.909 111.7 47.8 -65.5 -44.1 17.4 -18.9 14.3 131 27 B L H >< S+ 0 0 0 -4,-2.6 3,-1.2 1,-0.2 -2,-0.2 0.890 103.9 61.3 -64.9 -36.1 16.6 -18.8 18.0 132 28 B S T 3< S+ 0 0 32 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.677 107.3 46.9 -64.4 -15.9 12.9 -18.2 17.3 133 29 B R T <4 S+ 0 0 81 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.543 93.8 94.8-103.8 -12.1 12.8 -21.5 15.5 134 30 B C S X< S- 0 0 15 -3,-1.2 3,-2.5 -4,-0.6 5,-0.1 -0.434 92.2 -84.8 -77.7 153.0 14.6 -23.6 18.1 135 31 B N G > S+ 0 0 131 1,-0.3 3,-2.1 2,-0.2 -1,-0.1 -0.369 119.0 0.8 -52.2 130.1 12.8 -25.7 20.8 136 32 B D G 3 S- 0 0 120 1,-0.3 -1,-0.3 -4,-0.1 49,-0.1 0.559 119.9 -85.3 64.5 9.6 12.0 -23.3 23.7 137 33 B C G < S+ 0 0 20 -3,-2.5 48,-2.2 1,-0.2 2,-0.3 0.833 100.9 122.2 56.0 37.4 13.7 -20.6 21.6 138 34 B S E < +C 184 0B 27 -3,-2.1 2,-0.3 46,-0.2 -1,-0.2 -0.949 32.8 161.9-131.9 150.4 17.0 -21.8 23.0 139 35 B A E -C 183 0B 5 44,-2.2 44,-2.9 -2,-0.3 2,-0.2 -0.981 33.9-110.1-157.0 159.1 20.3 -23.1 21.8 140 36 B H >> - 0 0 64 -2,-0.3 4,-1.8 42,-0.2 3,-1.5 -0.547 39.6-105.1 -85.5 158.8 23.9 -23.7 22.9 141 37 B F H 3> S+ 0 0 58 40,-0.5 4,-2.4 1,-0.3 5,-0.2 0.886 122.5 53.0 -48.1 -49.5 26.8 -21.6 21.4 142 38 B S H 3> S+ 0 0 85 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.680 103.6 56.6 -60.8 -26.1 27.8 -24.7 19.3 143 39 B D H <> S+ 0 0 38 -3,-1.5 4,-2.7 2,-0.2 5,-0.2 0.955 110.6 43.1 -70.5 -49.9 24.3 -25.0 17.8 144 40 B M H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 5,-0.2 0.900 114.7 49.7 -62.7 -42.9 24.3 -21.5 16.5 145 41 B K H X S+ 0 0 98 -4,-2.4 4,-0.9 -5,-0.2 6,-0.4 0.960 113.9 47.0 -60.7 -49.7 27.9 -21.8 15.2 146 42 B R H < S+ 0 0 105 -4,-1.8 3,-0.4 1,-0.2 -2,-0.2 0.930 119.0 37.1 -53.5 -51.8 27.1 -25.1 13.5 147 43 B D H < S+ 0 0 2 -4,-2.7 -143,-0.6 1,-0.2 -1,-0.2 0.685 109.7 58.7 -86.9 -18.4 23.8 -23.9 11.8 148 44 B L H < S- 0 0 3 -4,-2.1 2,-2.8 -5,-0.2 -1,-0.2 0.618 88.6-166.6 -81.0 -16.2 24.8 -20.4 10.9 149 45 B K < + 0 0 87 -4,-0.9 -1,-0.1 -3,-0.4 -2,-0.1 -0.237 69.6 41.7 74.4 -54.6 27.6 -22.1 9.0 150 46 B T S S+ 0 0 101 -2,-2.8 2,-0.4 -3,-0.1 -1,-0.2 0.262 82.5 112.0-116.1 11.5 30.0 -19.2 8.2 151 47 B I - 0 0 9 -6,-0.4 -3,-0.1 -7,-0.2 -2,-0.1 -0.690 62.1-130.7 -85.7 137.2 30.0 -17.3 11.5 152 48 B T > - 0 0 83 -2,-0.4 4,-3.0 1,-0.1 5,-0.2 -0.584 19.6-116.6 -84.2 151.0 33.2 -17.2 13.5 153 49 B P H > S+ 0 0 65 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.845 117.6 52.0 -53.0 -39.1 33.3 -18.0 17.3 154 50 B R H > S+ 0 0 201 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.895 111.0 46.1 -67.2 -41.2 34.5 -14.5 17.9 155 51 B A H > S+ 0 0 24 -3,-0.2 4,-2.6 2,-0.2 5,-0.2 0.948 113.3 49.6 -64.8 -46.4 31.7 -12.9 15.9 156 52 B L H X S+ 0 0 0 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.908 111.1 49.7 -59.4 -43.1 29.1 -15.2 17.5 157 53 B S H X S+ 0 0 61 -4,-2.5 4,-1.5 -5,-0.2 -1,-0.2 0.923 112.3 46.6 -61.8 -46.6 30.4 -14.3 21.0 158 54 B L H X S+ 0 0 98 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.911 113.0 49.1 -62.4 -43.8 30.3 -10.6 20.4 159 55 B K H X S+ 0 0 32 -4,-2.6 4,-3.0 1,-0.2 5,-0.2 0.936 109.2 51.5 -64.0 -46.9 26.8 -10.7 18.8 160 56 B L H X S+ 0 0 3 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.840 110.5 50.7 -57.1 -34.9 25.3 -12.7 21.7 161 57 B S H X S+ 0 0 63 -4,-1.5 4,-1.6 2,-0.2 -1,-0.2 0.868 111.5 45.5 -75.4 -38.0 26.7 -10.2 24.2 162 58 B E H X S+ 0 0 74 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.902 111.9 52.5 -69.2 -39.8 25.2 -7.2 22.3 163 59 B L H <>S+ 0 0 1 -4,-3.0 5,-2.8 1,-0.2 6,-1.2 0.872 108.2 51.6 -61.8 -37.4 21.9 -9.1 22.0 164 60 B A H ><5S+ 0 0 40 -4,-1.9 3,-0.6 -5,-0.2 -1,-0.2 0.872 109.3 50.0 -65.1 -38.1 22.0 -9.7 25.8 165 61 B Q H 3<5S+ 0 0 141 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.859 109.6 50.1 -65.4 -38.2 22.6 -5.9 26.3 166 62 B W T 3<5S- 0 0 48 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.495 113.7-125.9 -76.5 -4.8 19.7 -5.2 24.1 167 63 B E T < 5S+ 0 0 132 -3,-0.6 22,-0.3 2,-0.2 21,-0.2 0.812 81.7 114.2 61.7 34.1 17.7 -7.7 26.2 168 64 B L S - 0 0 33 -18,-2.4 4,-3.1 -2,-0.2 5,-0.2 -0.351 30.2-102.8 -73.1 168.2 13.3 -13.0 25.5 187 83 B E H > S+ 0 0 138 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.907 128.2 53.6 -57.7 -40.2 9.6 -12.2 24.8 188 84 B K H > S+ 0 0 43 -21,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.904 111.5 44.3 -59.9 -43.3 10.9 -8.9 23.3 189 85 B G H > S+ 0 0 0 -22,-0.3 4,-2.3 -21,-0.3 -2,-0.2 0.891 111.5 53.1 -66.1 -43.2 13.3 -10.9 21.1 190 86 B K H X S+ 0 0 64 -4,-3.1 4,-1.6 2,-0.2 -2,-0.2 0.862 108.7 50.4 -59.7 -39.7 10.5 -13.4 20.2 191 87 B A H X S+ 0 0 27 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.927 108.9 50.8 -64.4 -45.1 8.3 -10.5 19.2 192 88 B L H < S+ 0 0 2 -4,-1.9 4,-0.4 1,-0.2 -2,-0.2 0.903 108.0 55.0 -58.1 -40.0 11.1 -9.0 17.0 193 89 B A H >< S+ 0 0 1 -4,-2.3 3,-0.9 1,-0.2 4,-0.4 0.862 106.2 50.0 -59.4 -40.5 11.4 -12.5 15.4 194 90 B E H >< S+ 0 0 123 -4,-1.6 3,-1.6 1,-0.2 -1,-0.2 0.915 103.5 60.1 -63.9 -43.0 7.7 -12.4 14.6 195 91 B A T 3< S+ 0 0 8 -4,-2.2 -100,-0.3 1,-0.3 -1,-0.2 0.572 99.4 59.9 -60.5 -11.1 8.1 -9.0 13.0 196 92 B L T X> S+ 0 0 0 -3,-0.9 4,-2.0 -4,-0.4 3,-0.8 0.584 75.7 91.6 -96.0 -12.8 10.6 -10.6 10.5 197 93 B H H <> S+ 0 0 71 -3,-1.6 4,-2.7 -4,-0.4 5,-0.2 0.910 85.2 51.1 -48.7 -48.4 8.3 -13.2 8.9 198 94 B P H 3> S+ 0 0 43 0, 0.0 4,-3.1 0, 0.0 -1,-0.2 0.802 106.3 56.1 -66.4 -24.9 7.2 -10.8 6.0 199 95 B I H <> S+ 0 0 2 -3,-0.8 4,-3.0 -108,-0.2 -2,-0.2 0.923 108.3 48.0 -61.2 -47.3 10.9 -10.2 5.3 200 96 B E H X S+ 0 0 30 -4,-2.0 4,-1.9 2,-0.2 5,-0.2 0.927 112.4 48.8 -55.0 -49.1 11.3 -14.0 5.0 201 97 B A H X S+ 0 0 54 -4,-2.7 4,-1.5 2,-0.2 3,-0.2 0.934 111.9 48.0 -57.9 -50.1 8.2 -14.0 2.7 202 98 B W H X S+ 0 0 9 -4,-3.1 4,-2.8 1,-0.2 5,-0.4 0.921 109.8 54.8 -54.4 -47.6 9.7 -11.1 0.6 203 99 B A H X S+ 0 0 0 -4,-3.0 4,-1.3 1,-0.2 -1,-0.2 0.828 109.6 45.0 -54.3 -40.9 13.0 -13.0 0.5 204 100 B Q H < S+ 0 0 116 -4,-1.9 -1,-0.2 -3,-0.2 -2,-0.2 0.714 118.3 44.6 -82.2 -20.6 11.4 -16.1 -1.0 205 101 B S H < S+ 0 0 97 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.864 127.7 20.3 -84.5 -37.7 9.4 -14.1 -3.4 206 102 B Y H < S+ 0 0 105 -4,-2.8 2,-0.4 -5,-0.2 -3,-0.2 0.607 95.5 92.9-116.5 -19.1 11.9 -11.7 -4.8 207 103 B V < - 0 0 16 -4,-1.3 2,-0.6 -5,-0.4 -200,-0.1 -0.699 48.2-164.8 -89.2 131.6 15.5 -12.9 -4.2 208 104 B D > - 0 0 74 -2,-0.4 3,-1.7 1,-0.1 -4,-0.0 -0.965 8.4-157.5-114.6 115.9 17.4 -14.9 -6.8 209 105 B L T 3 S+ 0 0 66 -2,-0.6 -1,-0.1 1,-0.3 -2,-0.0 0.607 90.1 62.7 -70.8 -12.2 20.4 -16.6 -5.4 210 106 B T T 3 S+ 0 0 97 2,-0.1 -1,-0.3 -3,-0.0 2,-0.0 0.556 77.0 118.5 -86.6 -9.7 22.0 -16.8 -8.9 211 107 B D < - 0 0 63 -3,-1.7 2,-0.4 1,-0.1 -149,-0.0 -0.329 53.0-150.4 -62.7 134.6 22.2 -13.0 -9.2 212 108 B Q + 0 0 170 -2,-0.0 2,-0.3 -151,-0.0 -2,-0.1 -0.853 19.0 171.8-104.0 142.6 25.7 -11.6 -9.5 213 109 B R 0 0 90 -2,-0.4 -151,-0.0 -151,-0.0 -152,-0.0 -0.941 360.0 360.0-135.9 162.4 26.7 -8.1 -8.3 214 110 B T 0 0 162 -2,-0.3 -153,-0.1 -156,-0.0 -2,-0.0 -0.687 360.0 360.0 -68.7 360.0 29.9 -6.1 -8.0