==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSCRIPTION REGULATOR 04-MAY-10 3MVP . COMPND 2 MOLECULE: TETR/ACRR TRANSCRIPTIONAL REGULATOR; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; . AUTHOR A.J.STEIN,X.XU,H.CUI,S.CHIN,A.SAVCHENKO,A.JOACHIMIAK,MIDWEST . 398 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19072.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 319 80.2 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 . 0 0.0 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 . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 277 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.5 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 1 0 1 3 1 2 2 0 0 1 1 0 0 0 2 1 2 0 2 1 0 0 2 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 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 14 A K 0 0 142 0, 0.0 2,-1.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -58.7 52.7 -6.7 9.6 2 15 A N + 0 0 166 2,-0.0 2,-0.3 0, 0.0 0, 0.0 -0.568 360.0 124.9 -89.1 76.7 53.7 -7.0 13.3 3 16 A I S S- 0 0 131 -2,-1.5 2,-0.5 0, 0.0 0, 0.0 -0.784 74.2 -72.2-127.5 165.7 54.1 -3.3 14.0 4 17 A R S S+ 0 0 256 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.484 75.9 128.2 -69.9 113.3 52.5 -1.0 16.5 5 18 A K - 0 0 73 -2,-0.5 0, 0.0 0, 0.0 0, 0.0 -0.976 64.4 -76.8-157.7 156.7 48.8 -0.4 15.6 6 19 A P - 0 0 103 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.330 37.2-129.8 -55.4 142.8 45.3 -0.7 17.2 7 20 A K S S+ 0 0 113 2,-0.1 2,-0.3 0, 0.0 0, 0.0 0.772 84.5 93.4 -62.8 -29.4 44.1 -4.2 17.6 8 21 A Q S S- 0 0 100 1,-0.1 2,-0.0 2,-0.0 5,-0.0 -0.531 80.6-123.2 -74.2 128.1 40.8 -3.3 15.9 9 22 A E > - 0 0 54 -2,-0.3 4,-2.0 1,-0.1 3,-0.4 -0.287 16.2-116.6 -69.0 154.4 40.8 -4.0 12.1 10 23 A R H > S+ 0 0 153 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.854 115.0 59.0 -58.1 -38.8 40.0 -1.2 9.5 11 24 A S H > S+ 0 0 62 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.880 107.1 47.5 -62.0 -35.6 36.9 -3.1 8.3 12 25 A I H > S+ 0 0 72 -3,-0.4 4,-3.0 2,-0.2 -2,-0.2 0.915 109.6 52.8 -70.3 -43.6 35.5 -2.9 11.9 13 26 A E H X S+ 0 0 74 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.923 112.3 45.1 -53.2 -48.5 36.3 0.8 12.2 14 27 A K H X S+ 0 0 65 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.917 112.5 50.9 -67.6 -42.0 34.5 1.6 9.0 15 28 A R H X S+ 0 0 84 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.922 112.7 46.7 -58.3 -46.2 31.5 -0.6 10.1 16 29 A N H X S+ 0 0 47 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.866 110.6 52.3 -62.9 -38.8 31.3 1.2 13.4 17 30 A K H X S+ 0 0 109 -4,-2.4 4,-2.7 -5,-0.2 5,-0.2 0.919 109.3 50.0 -63.8 -43.9 31.6 4.6 11.7 18 31 A I H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.922 112.9 46.8 -57.5 -46.5 28.7 3.6 9.4 19 32 A L H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.920 113.8 46.2 -66.4 -43.7 26.5 2.5 12.3 20 33 A Q H X S+ 0 0 85 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.925 114.0 49.0 -67.1 -41.3 27.3 5.6 14.4 21 34 A V H X S+ 0 0 8 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.930 114.2 45.3 -60.8 -47.7 26.7 8.0 11.5 22 35 A A H X S+ 0 0 0 -4,-2.5 4,-3.4 -5,-0.2 5,-0.3 0.907 111.3 52.7 -63.5 -44.3 23.4 6.3 10.6 23 36 A K H X S+ 0 0 44 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.934 113.0 44.5 -55.6 -48.6 22.3 6.2 14.3 24 37 A D H X S+ 0 0 91 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.869 114.5 48.5 -66.1 -39.5 22.9 10.0 14.6 25 38 A L H X>S+ 0 0 18 -4,-2.4 4,-3.1 2,-0.2 5,-0.6 0.946 112.9 47.6 -64.5 -49.0 21.2 10.7 11.2 26 39 A F H X5S+ 0 0 0 -4,-3.4 4,-1.8 1,-0.2 -2,-0.2 0.912 112.7 50.9 -56.0 -42.7 18.2 8.6 12.2 27 40 A S H <5S+ 0 0 16 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.852 119.3 34.3 -63.5 -36.8 18.0 10.3 15.6 28 41 A D H <5S+ 0 0 140 -4,-1.7 -2,-0.2 -3,-0.2 -1,-0.2 0.849 134.2 21.7 -91.9 -39.3 18.1 13.8 14.1 29 42 A K H <5S- 0 0 86 -4,-3.1 -3,-0.2 -5,-0.2 4,-0.2 0.577 108.4-109.5-105.1 -13.9 16.2 13.5 10.9 30 43 A T ><< - 0 0 10 -4,-1.8 3,-1.6 -5,-0.6 4,-0.3 0.370 33.7 -89.0 74.2 143.5 14.1 10.4 11.5 31 44 A Y G > S+ 0 0 2 1,-0.3 3,-1.2 -5,-0.2 -1,-0.1 0.795 122.6 53.1 -54.0 -41.8 14.7 7.1 9.8 32 45 A F G 3 S+ 0 0 36 1,-0.2 -1,-0.3 -6,-0.1 -2,-0.1 0.728 105.8 54.2 -72.2 -21.4 12.5 7.7 6.8 33 46 A N G < S+ 0 0 85 -3,-1.6 2,-0.5 -4,-0.2 -1,-0.2 0.323 91.2 90.7 -91.9 5.1 14.1 11.0 5.9 34 47 A V < - 0 0 1 -3,-1.2 2,-0.3 -4,-0.3 23,-0.0 -0.880 64.4-151.8-105.2 130.8 17.7 9.6 5.8 35 48 A T > - 0 0 74 -2,-0.5 4,-2.2 1,-0.1 5,-0.1 -0.679 24.3-123.5-100.8 157.6 19.1 8.3 2.5 36 49 A T H > S+ 0 0 29 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.893 115.5 54.8 -56.7 -41.8 21.7 5.6 1.9 37 50 A N H > S+ 0 0 105 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.920 107.0 49.5 -60.1 -43.3 23.7 8.2 -0.1 38 51 A E H > S+ 0 0 43 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.897 109.5 51.5 -64.6 -43.2 23.6 10.6 2.9 39 52 A I H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.948 111.7 46.9 -56.2 -53.6 24.8 7.8 5.3 40 53 A A H X>S+ 0 0 1 -4,-2.4 5,-2.4 2,-0.2 4,-0.5 0.917 112.9 49.2 -53.1 -49.1 27.8 6.9 3.0 41 54 A K H ><5S+ 0 0 65 -4,-2.4 3,-1.0 1,-0.2 -1,-0.2 0.930 113.5 45.4 -60.0 -45.5 28.8 10.6 2.5 42 55 A K H 3<5S+ 0 0 137 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.769 113.7 49.5 -71.1 -27.7 28.7 11.3 6.2 43 56 A A H 3<5S- 0 0 6 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.441 110.6-124.1 -85.6 -2.9 30.7 8.1 7.0 44 57 A D T <<5S+ 0 0 148 -3,-1.0 2,-0.3 -4,-0.5 -3,-0.2 0.890 71.8 117.6 53.6 44.8 33.3 9.0 4.3 45 58 A V S - 0 0 67 -2,-0.3 4,-2.2 1,-0.1 5,-0.1 -0.309 31.2-115.3 -69.1 158.9 31.6 5.1 -1.1 47 60 A V H > S+ 0 0 53 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.911 119.1 55.8 -59.3 -41.0 28.0 4.0 -1.6 48 61 A G H > S+ 0 0 51 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.886 107.1 48.9 -56.6 -43.3 29.4 0.7 -3.0 49 62 A T H > S+ 0 0 46 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.908 107.5 54.0 -64.4 -42.4 31.4 0.2 0.3 50 63 A L H >X S+ 0 0 1 -4,-2.2 4,-2.8 1,-0.2 3,-0.5 0.927 108.7 50.1 -58.1 -44.1 28.3 0.9 2.4 51 64 A Y H 3< S+ 0 0 112 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.788 101.7 61.5 -66.3 -28.3 26.4 -1.8 0.5 52 65 A A H 3< S+ 0 0 87 -4,-1.3 -1,-0.2 -3,-0.2 -2,-0.2 0.866 115.4 33.9 -63.0 -36.2 29.2 -4.3 1.0 53 66 A Y H << S+ 0 0 63 -4,-1.3 2,-0.4 -3,-0.5 -2,-0.2 0.824 132.2 24.8 -83.7 -39.9 28.6 -3.9 4.8 54 67 A F < - 0 0 7 -4,-2.8 -1,-0.3 -5,-0.2 6,-0.1 -0.952 59.4-157.0-138.5 116.9 24.8 -3.4 4.7 55 68 A A S S- 0 0 72 -2,-0.4 2,-0.3 -3,-0.2 -1,-0.1 0.759 80.6 -2.3 -64.8 -26.7 22.5 -4.6 2.0 56 69 A S S >> S- 0 0 31 -6,-0.1 4,-1.1 1,-0.1 3,-0.6 -0.959 76.8 -97.2-154.6 170.0 19.8 -2.0 2.9 57 70 A K H 3> S+ 0 0 36 -2,-0.3 4,-2.1 1,-0.2 3,-0.4 0.868 121.0 58.8 -60.3 -38.0 19.0 0.7 5.3 58 71 A E H 3> S+ 0 0 99 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.814 99.5 57.1 -64.0 -28.3 16.9 -1.7 7.3 59 72 A D H <> S+ 0 0 69 -3,-0.6 4,-1.6 2,-0.2 -1,-0.2 0.834 105.4 51.0 -70.0 -34.3 20.0 -4.0 7.8 60 73 A I H X S+ 0 0 0 -4,-1.1 4,-2.1 -3,-0.4 -2,-0.2 0.941 110.4 49.8 -62.0 -47.9 21.7 -1.0 9.4 61 74 A L H X S+ 0 0 2 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.909 105.5 56.7 -58.4 -42.7 18.6 -0.6 11.6 62 75 A T H X S+ 0 0 27 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.910 109.0 47.0 -53.5 -45.0 18.7 -4.3 12.6 63 76 A A H X S+ 0 0 12 -4,-1.6 4,-1.7 1,-0.2 -1,-0.2 0.920 112.0 48.6 -68.2 -42.1 22.3 -3.8 13.8 64 77 A L H X S+ 0 0 8 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.848 109.8 52.9 -65.5 -37.9 21.5 -0.6 15.8 65 78 A L H X S+ 0 0 8 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.893 106.8 52.4 -65.2 -41.3 18.4 -2.3 17.5 66 79 A K H X S+ 0 0 141 -4,-1.9 4,-1.7 -5,-0.2 -2,-0.2 0.899 109.9 49.1 -60.0 -40.7 20.6 -5.2 18.6 67 80 A R H X S+ 0 0 107 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.875 109.2 52.1 -68.7 -37.3 23.0 -2.8 20.2 68 81 A Y H X S+ 0 0 14 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.870 104.8 56.7 -64.6 -39.3 20.2 -0.9 21.9 69 82 A N H X S+ 0 0 44 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.946 110.2 44.2 -55.4 -46.6 18.9 -4.2 23.4 70 83 A D H X S+ 0 0 92 -4,-1.7 4,-2.9 1,-0.2 5,-0.3 0.925 112.2 52.2 -67.1 -41.8 22.3 -4.8 25.0 71 84 A F H X>S+ 0 0 55 -4,-2.4 4,-2.5 2,-0.2 5,-0.5 0.905 111.5 48.4 -56.0 -43.7 22.5 -1.2 26.2 72 85 A F H X>S+ 0 0 10 -4,-2.8 5,-2.9 1,-0.2 4,-1.9 0.966 114.2 44.2 -63.9 -51.6 19.1 -1.6 27.8 73 86 A L H <>S+ 0 0 61 -4,-2.6 5,-1.3 3,-0.2 -2,-0.2 0.878 121.7 38.3 -62.2 -40.1 19.9 -4.9 29.5 74 87 A T H <5S+ 0 0 106 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.861 127.2 27.6 -83.8 -35.7 23.3 -3.8 30.7 75 88 A T H <5S+ 0 0 76 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.2 0.656 134.3 17.1-102.9 -21.2 22.7 -0.1 31.8 76 89 A I T X> S- 0 0 35 -2,-1.7 3,-1.6 -3,-0.3 4,-1.3 -0.968 82.7-115.4-141.1 149.1 17.6 -7.3 41.2 83 96 A Q H 3> S+ 0 0 87 -2,-0.3 4,-3.5 1,-0.3 5,-0.3 0.828 115.5 72.7 -51.2 -30.1 16.7 -8.7 44.5 84 97 A D H 3> S+ 0 0 93 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.897 97.2 46.6 -48.3 -45.4 17.5 -5.1 45.6 85 98 A S H <> S+ 0 0 2 -3,-1.6 4,-2.5 -6,-0.3 -1,-0.2 0.921 113.2 47.6 -66.4 -45.1 14.2 -4.2 43.9 86 99 A L H X S+ 0 0 19 -4,-1.3 4,-2.4 2,-0.2 -2,-0.2 0.926 114.3 47.1 -60.5 -46.3 12.3 -7.0 45.6 87 100 A D H X S+ 0 0 72 -4,-3.5 4,-2.3 2,-0.2 -2,-0.2 0.936 112.3 50.1 -59.0 -48.5 13.8 -6.2 49.0 88 101 A R H X S+ 0 0 63 -4,-2.4 4,-2.4 -5,-0.3 8,-0.3 0.915 111.1 48.7 -57.4 -48.2 13.0 -2.5 48.6 89 102 A F H < S+ 0 0 1 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.884 109.6 51.9 -63.0 -41.5 9.4 -3.3 47.6 90 103 A K H < S+ 0 0 72 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.908 112.3 46.1 -60.1 -41.4 8.9 -5.6 50.6 91 104 A K H < S- 0 0 93 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.924 139.2 -17.3 -68.7 -46.8 10.2 -2.9 53.0 92 105 A N >X - 0 0 59 -4,-2.4 4,-1.5 -5,-0.2 3,-0.6 -0.792 50.8-148.5-164.8 114.6 8.2 -0.1 51.5 93 106 A P H 3> S+ 0 0 4 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.778 99.8 61.4 -53.6 -28.8 6.5 0.1 48.1 94 107 A K H 3> S+ 0 0 64 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.911 101.9 48.4 -68.7 -42.2 7.1 3.9 48.1 95 108 A E H <> S+ 0 0 97 -3,-0.6 4,-2.2 -7,-0.2 5,-0.2 0.862 108.1 56.1 -67.5 -33.6 10.9 3.6 48.2 96 109 A W H X S+ 0 0 2 -4,-1.5 4,-2.7 -8,-0.3 5,-0.2 0.945 109.0 47.6 -57.2 -49.7 10.7 1.0 45.4 97 110 A L H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 5,-0.3 0.922 110.1 51.5 -56.6 -49.5 8.8 3.6 43.3 98 111 A N H X S+ 0 0 43 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.931 115.0 41.4 -54.9 -50.6 11.3 6.4 44.0 99 112 A V H X S+ 0 0 30 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.910 115.3 49.7 -66.5 -46.3 14.3 4.3 43.1 100 113 A L H X S+ 0 0 2 -4,-2.7 4,-2.6 -5,-0.2 5,-0.2 0.930 110.3 49.8 -58.7 -48.0 12.7 2.7 40.0 101 114 A I H X S+ 0 0 0 -4,-2.7 4,-2.6 -5,-0.2 -1,-0.2 0.908 111.3 49.3 -61.8 -39.8 11.5 6.1 38.6 102 115 A N H X S+ 0 0 73 -4,-1.8 4,-2.0 -5,-0.3 -1,-0.2 0.896 109.9 51.8 -62.8 -40.9 15.0 7.6 39.0 103 116 A Q H X S+ 0 0 40 -4,-2.2 4,-0.6 2,-0.2 -2,-0.2 0.917 113.5 43.7 -60.5 -44.0 16.5 4.5 37.3 104 117 A L H >< S+ 0 0 20 -4,-2.6 3,-0.7 1,-0.2 -2,-0.2 0.886 113.6 50.8 -70.4 -37.2 14.1 5.0 34.3 105 118 A L H 3< S+ 0 0 46 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.824 107.3 55.2 -68.7 -29.8 14.7 8.8 34.4 106 119 A A H 3< S+ 0 0 80 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.599 78.1 124.2 -77.8 -13.7 18.5 8.1 34.3 107 120 A A << - 0 0 28 -3,-0.7 3,-0.2 -4,-0.6 2,-0.1 -0.228 53.5-145.2 -49.8 128.3 18.2 5.9 31.2 108 121 A E S S+ 0 0 56 1,-0.2 -1,-0.1 2,-0.1 5,-0.1 -0.384 70.1 47.3 -93.6 175.7 20.5 7.4 28.5 109 122 A D > + 0 0 39 -2,-0.1 4,-2.2 1,-0.1 -1,-0.2 0.838 58.8 156.6 62.1 40.9 20.2 7.6 24.7 110 123 A K H > + 0 0 37 -3,-0.2 4,-1.9 1,-0.2 5,-0.1 0.801 66.2 62.4 -65.7 -28.4 16.6 9.0 25.0 111 124 A I H > S+ 0 0 107 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.939 109.1 37.5 -66.1 -49.1 17.0 10.5 21.5 112 125 A F H > S+ 0 0 1 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.867 112.0 60.2 -69.7 -36.5 17.5 7.2 19.7 113 126 A H H X S+ 0 0 37 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.874 101.0 55.3 -55.1 -38.8 15.0 5.5 21.9 114 127 A A H X S+ 0 0 15 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.894 105.5 52.5 -61.7 -39.3 12.3 8.0 20.7 115 128 A Q H X S+ 0 0 7 -4,-1.1 4,-2.8 2,-0.2 -1,-0.2 0.876 106.0 52.4 -65.4 -38.0 13.2 6.9 17.1 116 129 A I H X S+ 0 0 0 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.923 107.7 53.1 -64.0 -40.7 12.7 3.3 18.1 117 130 A E H < S+ 0 0 36 -4,-2.2 4,-0.5 2,-0.2 -2,-0.2 0.907 110.6 46.8 -58.3 -43.7 9.2 4.3 19.5 118 131 A X H >< S+ 0 0 0 -4,-2.1 3,-1.7 1,-0.2 -2,-0.2 0.956 110.7 52.3 -61.8 -48.4 8.4 5.9 16.1 119 132 A L H >X S+ 0 0 0 -4,-2.8 4,-3.5 1,-0.3 3,-2.3 0.745 91.3 75.4 -64.1 -22.3 9.6 2.9 14.2 120 133 A A T 3< S+ 0 0 28 -4,-1.6 -1,-0.3 1,-0.3 7,-0.2 0.801 91.1 58.0 -58.8 -29.0 7.4 0.6 16.3 121 134 A Y T <4 S+ 0 0 69 -3,-1.7 -1,-0.3 -4,-0.5 -2,-0.2 0.550 125.0 16.9 -72.9 -9.8 4.5 1.9 14.2 122 135 A A T <4 S+ 0 0 27 -3,-2.3 -2,-0.2 1,-0.2 -1,-0.1 0.594 115.1 61.2-136.0 -29.5 6.2 0.7 10.9 123 136 A I >X - 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0 0 17 -4,-1.5 3,-1.7 -5,-0.4 4,-0.6 0.523 33.2-111.8 87.2 119.5 3.0 3.6 6.4 226 44 B Y G >4 S+ 0 0 12 -5,-0.4 3,-1.3 1,-0.3 -4,-0.1 0.813 113.3 57.8 -43.0 -46.8 2.8 7.3 5.3 227 45 B F G 34 S+ 0 0 33 1,-0.3 -1,-0.3 -6,-0.1 -2,-0.1 0.763 106.7 49.6 -66.2 -24.6 6.5 7.6 4.3 228 46 B N G <4 S+ 0 0 83 -3,-1.7 2,-0.3 -7,-0.1 -1,-0.3 0.539 91.1 91.8 -90.3 -11.4 6.2 4.7 1.8 229 47 B V << - 0 0 2 -3,-1.3 2,-0.3 -4,-0.6 23,-0.1 -0.698 60.5-160.0 -88.6 136.1 3.1 6.0 0.0 230 48 B T > - 0 0 72 -2,-0.3 4,-1.7 1,-0.1 5,-0.1 -0.763 31.2-115.8-109.3 161.9 3.6 8.2 -3.0 231 49 B T H > S+ 0 0 49 -2,-0.3 4,-2.7 2,-0.2 5,-0.2 0.892 118.3 57.9 -58.4 -40.4 1.3 10.7 -4.8 232 50 B N H > S+ 0 0 98 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.920 106.3 49.2 -53.6 -45.5 1.5 8.3 -7.9 233 51 B E H > S+ 0 0 52 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.860 110.5 49.4 -62.9 -41.0 0.1 5.5 -5.7 234 52 B I H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.928 111.3 49.5 -65.8 -46.2 -2.7 7.7 -4.3 235 53 B A H <>S+ 0 0 2 -4,-2.7 5,-2.5 1,-0.2 4,-0.3 0.930 111.9 48.4 -56.0 -49.0 -3.7 8.8 -7.9 236 54 B K H ><5S+ 0 0 82 -4,-2.6 3,-0.7 1,-0.2 -1,-0.2 0.880 114.1 45.6 -61.2 -40.2 -3.7 5.1 -9.1 237 55 B K H 3<5S+ 0 0 150 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.775 113.4 48.8 -76.7 -27.4 -5.8 3.9 -6.1 238 56 B A T 3<5S- 0 0 13 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.335 111.2-122.0 -91.4 4.4 -8.3 6.8 -6.4 239 57 B D T < 5S+ 0 0 96 -3,-0.7 2,-0.3 -4,-0.3 -3,-0.2 0.891 71.6 123.6 54.4 46.1 -8.6 6.2 -10.2 240 58 B V < - 0 0 36 -5,-2.5 -1,-0.2 -6,-0.1 -2,-0.2 -0.920 65.3 -99.2-132.0 155.7 -7.4 9.7 -11.0 241 59 B S > - 0 0 64 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.343 27.7-119.8 -71.9 156.9 -4.6 11.2 -13.1 242 60 B V H > S+ 0 0 78 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.889 117.1 51.9 -60.7 -38.9 -1.3 12.4 -11.6 243 61 B G H > S+ 0 0 49 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.908 108.8 48.7 -63.5 -45.9 -2.1 15.8 -13.0 244 62 B T H > S+ 0 0 54 2,-0.2 4,-1.5 1,-0.2 -2,-0.2 0.918 111.6 49.4 -58.2 -47.3 -5.6 15.9 -11.5 245 63 B L H >X S+ 0 0 3 -4,-2.3 4,-3.0 1,-0.2 3,-0.6 0.947 109.2 52.3 -59.9 -49.2 -4.2 14.9 -8.1 246 64 B Y H 3< S+ 0 0 159 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.837 103.9 57.4 -53.6 -40.1 -1.6 17.6 -8.2 247 65 B A H 3< S+ 0 0 84 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.885 114.0 39.4 -59.8 -38.1 -4.3 20.1 -9.0 248 66 B Y H << S+ 0 0 55 -4,-1.5 2,-0.4 -3,-0.6 -2,-0.2 0.901 135.0 12.0 -75.0 -43.2 -5.9 19.1 -5.7 249 67 B F < - 0 0 11 -4,-3.0 -1,-0.3 -5,-0.1 6,-0.1 -0.963 58.2-155.2-145.2 118.5 -2.7 18.7 -3.7 250 68 B A S S+ 0 0 57 -2,-0.4 2,-0.3 -3,-0.2 -1,-0.1 0.809 81.2 5.3 -62.9 -34.1 0.8 19.9 -4.7 251 69 B S S > S- 0 0 47 1,-0.1 4,-1.0 -5,-0.0 3,-0.2 -0.882 77.5-102.7-142.9 171.4 2.6 17.3 -2.4 252 70 B K H > S+ 0 0 43 -2,-0.3 4,-2.3 1,-0.2 3,-0.5 0.877 119.7 61.6 -63.3 -37.7 1.9 14.4 -0.2 253 71 B E H > S+ 0 0 48 1,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.848 99.4 55.7 -61.6 -33.4 2.4 16.7 2.8 254 72 B D H > S+ 0 0 73 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.853 106.1 50.0 -64.4 -39.5 -0.6 18.8 1.6 255 73 B I H X S+ 0 0 0 -4,-1.0 4,-2.1 -3,-0.5 -2,-0.2 0.930 111.3 49.7 -61.9 -47.5 -2.8 15.7 1.6 256 74 B L H X S+ 0 0 2 -4,-2.3 4,-2.8 1,-0.2 -2,-0.2 0.925 107.3 53.5 -59.4 -43.9 -1.7 15.0 5.1 257 75 B T H X S+ 0 0 51 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.917 108.3 50.9 -57.3 -43.5 -2.4 18.6 6.3 258 76 B A H X S+ 0 0 12 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.887 112.0 46.4 -63.1 -39.8 -5.9 18.3 5.0 259 77 B L H X S+ 0 0 5 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.870 113.6 49.3 -67.7 -38.5 -6.5 15.0 6.9 260 78 B L H X S+ 0 0 4 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.892 109.4 51.4 -66.8 -39.3 -4.9 16.6 10.0 261 79 B K H X S+ 0 0 134 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.917 111.9 47.6 -65.2 -42.2 -7.2 19.6 9.7 262 80 B R H X S+ 0 0 102 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.906 111.0 50.3 -62.4 -44.7 -10.2 17.3 9.4 263 81 B Y H X S+ 0 0 35 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.903 110.7 51.0 -60.2 -40.9 -9.1 15.3 12.4 264 82 B N H X S+ 0 0 36 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.950 111.4 45.8 -60.7 -51.0 -8.7 18.6 14.4 265 83 B D H X S+ 0 0 74 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.872 113.8 49.6 -62.5 -38.6 -12.1 19.8 13.5 266 84 B F H X>S+ 0 0 79 -4,-2.5 4,-1.8 2,-0.2 5,-0.8 0.882 112.4 47.5 -68.0 -39.2 -13.6 16.4 14.3 267 85 B F H <>S+ 0 0 12 -4,-2.4 5,-3.2 -5,-0.2 6,-0.4 0.943 116.7 43.8 -61.6 -50.5 -11.8 16.3 17.7 268 86 B L H <5S+ 0 0 64 -4,-2.8 5,-0.5 1,-0.2 -2,-0.2 0.879 118.7 41.7 -64.3 -41.6 -12.9 19.8 18.6 269 87 B T H <5S+ 0 0 97 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.758 128.5 16.6 -83.8 -27.2 -16.5 19.5 17.4 270 88 B T T X5S+ 0 0 51 -4,-1.8 4,-1.6 -5,-0.2 5,-0.2 0.788 129.5 26.7-110.7 -75.3 -17.4 16.1 18.7 271 89 B I H > S+ 0 0 49 -5,-0.5 4,-0.5 -6,-0.4 -2,-0.2 0.917 110.3 43.2 -55.5 -46.5 -17.0 19.6 22.9 274 92 B D H >< S+ 0 0 98 -4,-1.6 3,-1.0 2,-0.2 6,-0.4 0.940 115.0 48.1 -64.0 -49.7 -18.7 16.9 25.1 275 93 B I H 3< S+ 0 0 1 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.856 114.8 46.9 -60.1 -35.3 -15.8 16.5 27.4 276 94 B N H 3< S+ 0 0 49 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.483 89.9 114.9 -88.8 -4.0 -15.5 20.3 27.8 277 95 B S S S+ 0 0 102 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.894 117.1 63.1 -56.0 -43.1 -20.7 22.2 31.7 279 97 B D H > S+ 0 0 98 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.881 101.0 51.6 -48.9 -42.6 -22.6 18.9 31.8 280 98 B S H > S+ 0 0 0 -6,-0.4 4,-2.0 -3,-0.3 -1,-0.2 0.903 107.3 51.8 -62.4 -42.5 -19.2 17.2 32.1 281 99 B L H X S+ 0 0 17 -4,-1.4 4,-2.1 1,-0.2 -2,-0.2 0.912 109.1 51.2 -59.4 -42.6 -18.2 19.4 35.0 282 100 B D H X S+ 0 0 74 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.909 107.1 52.3 -63.9 -44.4 -21.5 18.5 36.8 283 101 B R H X S+ 0 0 62 -4,-2.1 4,-2.8 1,-0.2 8,-0.3 0.915 109.3 49.9 -58.7 -45.2 -20.9 14.7 36.4 284 102 B F H < S+ 0 0 1 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.924 111.8 48.1 -55.4 -47.9 -17.4 15.0 37.9 285 103 B K H < S+ 0 0 87 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.879 113.3 48.7 -63.4 -38.7 -18.8 17.0 40.9 286 104 B K H < S- 0 0 88 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.973 140.1 -19.1 -61.7 -58.5 -21.6 14.4 41.3 287 105 B N >X - 0 0 66 -4,-2.8 4,-1.8 -5,-0.1 3,-0.6 -0.797 52.0-157.5-155.7 108.6 -19.2 11.3 41.2 288 106 B P H 3> S+ 0 0 3 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.770 96.9 59.7 -58.3 -25.0 -15.7 11.5 39.7 289 107 B K H 3> S+ 0 0 69 2,-0.2 4,-2.6 1,-0.2 5,-0.1 0.894 104.2 47.8 -69.5 -41.1 -15.9 7.7 39.2 290 108 B E H <> S+ 0 0 44 -3,-0.6 4,-2.1 2,-0.2 -1,-0.2 0.868 112.3 50.6 -65.7 -38.2 -18.9 8.0 36.9 291 109 B W H X S+ 0 0 0 -4,-1.8 4,-2.5 -8,-0.3 5,-0.2 0.887 110.0 50.4 -62.5 -43.2 -17.1 10.8 35.0 292 110 B L H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.943 109.7 50.0 -61.3 -49.7 -14.1 8.5 34.7 293 111 B N H X S+ 0 0 56 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.935 113.6 46.3 -52.2 -47.2 -16.2 5.7 33.4 294 112 B V H X S+ 0 0 50 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.900 115.0 44.3 -65.9 -46.4 -17.8 8.0 30.8 295 113 B L H X S+ 0 0 2 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.912 113.9 49.4 -65.4 -46.4 -14.6 9.6 29.6 296 114 B I H X S+ 0 0 0 -4,-2.6 4,-2.4 -5,-0.2 -2,-0.2 0.913 111.5 49.2 -63.8 -42.6 -12.7 6.4 29.3 297 115 B N H X S+ 0 0 66 -4,-2.4 4,-1.3 -5,-0.3 -1,-0.2 0.886 110.9 50.5 -63.8 -36.3 -15.5 4.7 27.4 298 116 B Q H < S+ 0 0 63 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.910 112.3 47.6 -64.6 -41.2 -15.7 7.7 25.0 299 117 B L H >< S+ 0 0 21 -4,-2.3 3,-1.2 1,-0.2 -2,-0.2 0.866 110.4 51.4 -66.3 -39.9 -11.9 7.5 24.5 300 118 B L H 3< S+ 0 0 27 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.791 111.0 48.9 -68.0 -25.6 -12.0 3.7 23.9 301 119 B A T 3< S+ 0 0 74 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.185 82.6 150.1 -98.8 16.5 -14.8 4.2 21.3 302 120 B A X - 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