==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXYGEN STORAGE/TRANSPORT 05-APR-01 1IDR . COMPND 2 MOLECULE: HEMOGLOBIN HBN; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.MILANI,A.PESCE,P.ASCENZI,M.GUERTIN,M.BOLOGNESI . 251 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14666.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 73.3 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 . 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 . 6 2.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 15.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 128 51.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 3.2 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 3 2 2 0 0 0 0 2 0 0 0 2 0 3 1 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 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 2 A G > 0 0 80 0, 0.0 4,-2.4 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0-177.7 50.3 3.4 47.8 2 3 A L H > + 0 0 59 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.859 360.0 57.8 -57.2 -31.5 49.7 5.9 45.0 3 4 A L H > S+ 0 0 114 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.953 106.9 45.8 -70.5 -40.3 52.8 4.6 43.3 4 5 A S H > S+ 0 0 46 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.928 111.2 53.9 -66.2 -42.0 51.6 1.1 43.2 5 6 A R H ><>S+ 0 0 39 -4,-2.4 5,-2.3 1,-0.2 3,-0.7 0.907 107.9 49.0 -58.6 -43.6 48.3 2.2 41.9 6 7 A L H ><5S+ 0 0 84 -4,-2.5 3,-2.4 1,-0.2 -1,-0.2 0.889 104.6 58.4 -65.7 -38.1 49.8 4.1 39.0 7 8 A R H 3<5S+ 0 0 186 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.744 106.9 50.5 -61.0 -20.8 52.0 1.1 38.0 8 9 A K T <<5S- 0 0 129 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.261 117.8-116.6 -97.8 7.7 48.7 -0.7 37.7 9 10 A R T < 5 + 0 0 230 -3,-2.4 -3,-0.2 1,-0.2 -2,-0.1 0.836 61.0 155.3 57.1 34.8 47.2 2.1 35.5 10 11 A E < - 0 0 91 -5,-2.3 -1,-0.2 -6,-0.1 -2,-0.1 -0.750 48.6-107.8 -90.4 137.2 44.5 2.9 38.1 11 12 A P - 0 0 116 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.316 41.0 -97.4 -64.6 147.2 43.1 6.4 38.0 12 13 A I - 0 0 83 1,-0.1 2,-0.0 4,-0.1 -10,-0.0 -0.488 41.5-136.0 -71.9 125.2 44.2 8.7 40.9 13 14 A S > - 0 0 23 -2,-0.3 4,-2.4 53,-0.1 5,-0.1 -0.273 19.8-112.5 -73.6 167.0 41.6 8.8 43.6 14 15 A I H > S+ 0 0 21 51,-0.5 4,-2.0 2,-0.2 6,-0.2 0.915 120.0 57.1 -60.1 -52.5 40.3 11.9 45.5 15 16 A Y H 4>S+ 0 0 15 50,-2.6 5,-2.9 1,-0.2 4,-0.2 0.907 111.5 43.3 -38.3 -51.5 42.0 10.5 48.6 16 17 A D H >45S+ 0 0 24 49,-0.3 3,-1.2 1,-0.2 -2,-0.2 0.924 110.6 53.0 -72.0 -40.6 45.3 10.4 46.7 17 18 A K H 3<5S+ 0 0 103 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.729 108.1 49.5 -73.1 -21.9 45.0 13.8 45.0 18 19 A I T 3<5S- 0 0 26 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.365 132.2 -83.6 -94.3 3.0 44.4 15.8 48.2 19 20 A G T <>5 - 0 0 49 -3,-1.2 4,-1.2 -4,-0.2 3,-0.5 0.647 58.2-115.5 108.4 17.3 47.3 14.2 50.0 20 21 A G H >> S+ 0 0 63 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.843 133.7 51.1 -55.5 -44.2 45.8 9.9 55.0 22 23 A E H 3> S+ 0 0 159 -3,-0.5 4,-1.9 1,-0.2 -1,-0.3 0.898 109.4 50.5 -61.4 -41.7 47.8 12.8 56.5 23 24 A A H < S+ 0 0 0 -4,-2.4 3,-1.1 1,-0.2 6,-0.3 0.945 111.5 48.8 -63.3 -43.5 31.5 22.0 64.1 36 37 A L H 3< S+ 0 0 67 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.677 108.0 54.8 -69.7 -17.4 31.9 22.3 67.9 37 38 A A H 3< S+ 0 0 76 -4,-1.0 2,-0.7 -3,-0.5 -1,-0.2 0.511 87.1 92.1 -91.6 -8.7 32.3 26.1 67.7 38 39 A D XX - 0 0 14 -3,-1.1 4,-2.5 -4,-0.6 3,-1.9 -0.789 67.7-154.4 -88.8 112.6 29.0 26.4 65.9 39 40 A D T 34 S+ 0 0 134 -2,-0.7 4,-0.3 1,-0.3 -1,-0.1 0.635 93.9 62.5 -64.0 -17.7 26.2 26.9 68.5 40 41 A Q T 34 S+ 0 0 102 1,-0.1 -1,-0.3 2,-0.1 -4,-0.1 0.623 118.9 23.3 -76.3 -11.7 23.7 25.4 66.0 41 42 A L T X4 S+ 0 0 2 -3,-1.9 3,-1.7 -6,-0.3 4,-0.4 0.660 96.2 85.4-123.3 -31.8 25.6 22.1 66.1 42 43 A S G >< S+ 0 0 44 -4,-2.5 3,-2.0 1,-0.3 -3,-0.1 0.835 82.8 62.1 -54.1 -39.3 27.7 21.6 69.2 43 44 A A G > S+ 0 0 79 -4,-0.3 3,-1.2 1,-0.3 -1,-0.3 0.683 90.5 68.4 -60.2 -25.5 24.9 20.2 71.4 44 45 A F G < S+ 0 0 63 -3,-1.7 -1,-0.3 1,-0.2 3,-0.3 0.746 104.2 45.4 -63.1 -22.8 24.5 17.1 69.1 45 46 A F G X S+ 0 0 46 -3,-2.0 3,-2.1 -4,-0.4 -1,-0.2 0.247 76.9 112.7-106.5 7.8 27.9 16.0 70.3 46 47 A S T < S+ 0 0 108 -3,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.794 84.0 40.6 -50.3 -38.6 27.4 16.6 74.0 47 48 A G T 3 S+ 0 0 82 -3,-0.3 2,-0.4 -4,-0.2 -1,-0.3 0.278 97.7 114.7 -95.6 14.8 27.5 12.9 74.8 48 49 A T < - 0 0 54 -3,-2.1 2,-1.3 1,-0.0 3,-0.1 -0.690 64.5-137.7-103.1 137.2 30.4 12.1 72.4 49 50 A N > - 0 0 100 -2,-0.4 4,-2.2 1,-0.2 3,-0.3 -0.666 24.4-165.9 -79.5 98.5 33.9 10.9 72.8 50 51 A M H > S+ 0 0 37 -2,-1.3 4,-2.9 1,-0.2 5,-0.3 0.826 80.8 58.3 -61.7 -34.1 35.5 13.2 70.2 51 52 A S H > S+ 0 0 98 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.944 111.0 42.6 -58.7 -44.2 38.8 11.3 70.0 52 53 A R H > S+ 0 0 149 -3,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.941 115.8 48.8 -67.5 -48.8 37.0 8.1 69.1 53 54 A L H X S+ 0 0 35 -4,-2.2 4,-2.8 2,-0.2 5,-0.3 0.957 109.6 50.1 -53.0 -61.6 34.6 9.9 66.6 54 55 A K H X S+ 0 0 41 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.902 109.9 54.5 -49.1 -38.9 37.4 11.8 64.9 55 56 A G H X S+ 0 0 33 -4,-1.7 4,-1.5 -5,-0.3 -2,-0.2 0.939 110.7 43.2 -60.1 -49.0 39.1 8.4 64.6 56 57 A K H X S+ 0 0 45 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.818 111.7 55.1 -62.4 -36.2 36.1 6.8 62.9 57 58 A Q H X S+ 0 0 36 -4,-2.8 4,-3.0 2,-0.2 5,-0.3 0.905 103.9 53.8 -69.5 -34.3 35.5 9.9 60.6 58 59 A V H X S+ 0 0 15 -4,-2.2 4,-2.4 -5,-0.3 5,-0.2 0.932 113.3 44.2 -63.5 -42.6 39.1 9.7 59.3 59 60 A E H X S+ 0 0 47 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.945 115.6 46.3 -66.2 -50.7 38.4 6.1 58.4 60 61 A F H X S+ 0 0 35 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.926 116.0 44.9 -54.6 -50.1 35.0 6.8 56.9 61 62 A F H X S+ 0 0 15 -4,-3.0 4,-1.5 1,-0.2 6,-0.2 0.922 112.0 51.8 -67.3 -43.6 36.2 9.8 54.9 62 63 A A H <>S+ 0 0 0 -4,-2.4 5,-3.4 -5,-0.3 3,-0.3 0.937 113.8 43.8 -56.5 -48.8 39.3 8.1 53.6 63 64 A A H ><5S+ 0 0 46 -4,-2.3 3,-1.2 1,-0.2 -2,-0.2 0.895 110.7 54.8 -66.3 -36.3 37.3 5.1 52.4 64 65 A A H 3<5S+ 0 0 37 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.770 112.0 45.2 -64.2 -33.3 34.6 7.3 50.9 65 66 A L T 3<5S- 0 0 10 -4,-1.5 -50,-2.6 -3,-0.3 -51,-0.5 0.348 130.4 -87.9-100.5 8.5 37.3 9.1 48.9 66 67 A G T < 5S+ 0 0 36 -3,-1.2 -3,-0.2 -4,-0.3 -2,-0.1 0.458 75.0 144.1 106.6 0.2 39.2 6.0 47.7 67 68 A G < - 0 0 12 -5,-3.4 -1,-0.2 -6,-0.2 -53,-0.0 -0.177 52.5-126.3 -66.4 163.5 41.7 5.3 50.5 68 69 A P S S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.544 70.8 113.0 -92.0 -6.9 42.6 1.6 51.3 69 70 A E - 0 0 53 1,-0.1 2,-0.2 -10,-0.1 -3,-0.1 -0.371 69.2-115.8 -71.0 140.1 41.9 1.8 55.1 70 71 A P - 0 0 99 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.535 19.6-127.1 -71.0 141.2 38.9 -0.1 56.5 71 72 A Y - 0 0 72 -2,-0.2 -15,-0.1 1,-0.1 -14,-0.1 -0.829 24.8-175.3 -84.6 121.0 36.1 1.7 58.1 72 73 A T + 0 0 74 -2,-0.6 -1,-0.1 -16,-0.1 -16,-0.1 0.176 48.0 96.2-104.1 17.0 35.6 0.3 61.6 73 74 A G S S- 0 0 24 -17,-0.2 3,-0.1 1,-0.2 -2,-0.1 -0.219 78.1 -82.3 -97.7-171.8 32.6 2.2 62.6 74 75 A A - 0 0 33 1,-0.1 -1,-0.2 -2,-0.1 -2,-0.0 -0.473 57.8 -80.8 -87.4 162.1 28.8 1.7 62.7 75 76 A P > - 0 0 80 0, 0.0 4,-2.3 0, 0.0 5,-0.2 -0.312 36.4-122.7 -65.5 148.3 26.6 2.2 59.7 76 77 A M H > S+ 0 0 30 1,-0.2 4,-2.0 2,-0.2 5,-0.3 0.877 107.5 49.6 -59.2 -48.2 25.5 5.8 58.9 77 78 A K H > S+ 0 0 119 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.915 113.8 45.5 -61.9 -44.3 21.8 5.2 59.0 78 79 A Q H 4 S+ 0 0 146 2,-0.2 -2,-0.2 1,-0.2 -1,-0.2 0.942 113.0 49.4 -66.0 -45.0 21.9 3.5 62.4 79 80 A V H < S+ 0 0 50 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.920 121.8 31.9 -61.1 -42.7 24.3 6.0 64.0 80 81 A H H >< S+ 0 0 47 -4,-2.0 3,-1.9 -5,-0.2 5,-0.4 0.712 88.5 107.7 -94.0 -26.3 22.3 9.1 63.0 81 82 A Q T 3< S+ 0 0 130 -4,-2.2 45,-0.1 -5,-0.3 44,-0.0 -0.278 85.7 22.3 -53.3 139.5 18.7 7.9 63.0 82 83 A G T 3 S+ 0 0 81 3,-0.1 -1,-0.2 1,-0.1 -2,-0.1 0.307 91.4 107.2 89.0 -8.7 16.7 9.3 65.9 83 84 A R S < S- 0 0 137 -3,-1.9 -2,-0.1 42,-0.2 -1,-0.1 0.435 85.1-121.5 -89.0 4.9 19.1 12.3 66.5 84 85 A G + 0 0 58 1,-0.2 2,-0.6 -4,-0.1 42,-0.1 0.850 52.8 161.8 62.7 29.9 16.7 15.0 65.1 85 86 A I - 0 0 26 -5,-0.4 -1,-0.2 40,-0.3 2,-0.2 -0.789 18.5-166.1 -85.2 120.2 19.3 16.0 62.5 86 87 A T > - 0 0 65 -2,-0.6 4,-2.5 40,-0.2 3,-0.3 -0.531 38.7-101.2 -97.3 174.0 17.6 18.1 59.7 87 88 A M H > S+ 0 0 100 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.850 123.7 61.8 -62.3 -31.2 18.9 19.0 56.2 88 89 A H H > S+ 0 0 99 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.943 108.9 40.4 -56.5 -47.8 19.6 22.5 57.8 89 90 A H H > S+ 0 0 30 -3,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.917 113.5 52.8 -67.7 -48.0 22.0 20.8 60.2 90 91 A F H X S+ 0 0 25 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.898 110.4 50.0 -55.2 -41.4 23.5 18.5 57.6 91 92 A S H X S+ 0 0 64 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.868 108.5 50.7 -66.2 -45.8 24.1 21.6 55.4 92 93 A L H X S+ 0 0 50 -4,-1.9 4,-1.8 -5,-0.2 -1,-0.2 0.880 111.3 49.3 -54.3 -46.5 25.8 23.5 58.1 93 94 A V H X S+ 0 0 41 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.920 109.2 52.1 -62.8 -41.0 28.0 20.4 58.7 94 95 A A H X S+ 0 0 22 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.840 106.4 55.0 -60.7 -38.4 28.8 20.2 55.0 95 96 A G H X S+ 0 0 29 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.905 106.6 49.4 -61.9 -43.8 29.8 23.9 55.1 96 97 A H H X S+ 0 0 7 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.856 110.0 52.2 -65.0 -34.6 32.3 23.3 57.8 97 98 A L H X S+ 0 0 7 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.940 111.2 46.5 -64.5 -45.3 33.8 20.4 55.9 98 99 A A H X S+ 0 0 21 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.881 112.7 51.5 -62.8 -40.2 34.2 22.6 52.8 99 100 A D H X S+ 0 0 44 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.899 110.0 47.7 -61.6 -46.2 35.7 25.3 55.0 100 101 A A H X S+ 0 0 1 -4,-2.3 4,-1.4 2,-0.2 -2,-0.2 0.911 113.6 47.8 -61.4 -46.0 38.2 22.9 56.5 101 102 A L H <>S+ 0 0 5 -4,-2.7 5,-2.3 2,-0.2 3,-0.3 0.919 112.4 49.8 -60.8 -46.1 39.1 21.6 53.0 102 103 A T H ><5S+ 0 0 66 -4,-2.7 3,-1.8 1,-0.2 -2,-0.2 0.935 108.7 52.4 -54.7 -49.0 39.4 25.2 51.8 103 104 A A H 3<5S+ 0 0 15 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.784 105.3 55.3 -60.2 -28.8 41.6 26.1 54.7 104 105 A A T 3<5S- 0 0 56 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.337 121.3-106.8 -87.1 1.1 43.9 23.1 53.9 105 106 A G T < 5 + 0 0 45 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.638 62.1 158.3 86.9 16.6 44.4 24.4 50.4 106 107 A V < - 0 0 17 -5,-2.3 -1,-0.3 1,-0.1 5,-0.1 -0.580 50.5-106.0 -71.0 128.7 42.3 21.9 48.5 107 108 A P >> - 0 0 82 0, 0.0 4,-1.6 0, 0.0 3,-0.9 -0.233 24.5-121.8 -52.6 143.5 41.2 23.4 45.1 108 109 A S H 3> S+ 0 0 96 1,-0.3 4,-2.1 2,-0.2 5,-0.2 0.831 110.6 60.1 -61.0 -33.4 37.6 24.4 45.0 109 110 A E H 3> S+ 0 0 162 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.906 107.7 47.1 -61.8 -35.6 36.8 22.2 42.1 110 111 A T H <> S+ 0 0 16 -3,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.843 107.4 55.3 -74.2 -30.9 37.9 19.2 44.2 111 112 A I H X S+ 0 0 7 -4,-1.6 4,-2.8 2,-0.2 -1,-0.2 0.893 107.0 50.9 -66.7 -37.4 35.9 20.4 47.2 112 113 A T H X S+ 0 0 102 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.907 108.9 51.7 -63.9 -40.7 32.8 20.4 45.0 113 114 A E H X S+ 0 0 82 -4,-1.6 4,-0.8 -5,-0.2 -2,-0.2 0.913 110.8 47.9 -63.5 -42.4 33.7 16.9 43.9 114 115 A I H >X S+ 0 0 2 -4,-2.4 4,-2.3 1,-0.2 3,-1.2 0.920 108.0 53.1 -63.8 -45.9 34.0 15.8 47.5 115 116 A L H 3X S+ 0 0 43 -4,-2.8 4,-2.9 1,-0.3 -1,-0.2 0.837 103.3 61.3 -57.5 -29.8 30.7 17.4 48.5 116 117 A G H 3< S+ 0 0 47 -4,-1.6 -1,-0.3 2,-0.2 -2,-0.2 0.780 106.9 43.9 -66.1 -28.7 29.3 15.4 45.6 117 118 A V H << S+ 0 0 53 -3,-1.2 4,-0.3 -4,-0.8 -2,-0.2 0.868 119.7 40.6 -83.1 -36.3 30.3 12.2 47.4 118 119 A I H >< S+ 0 0 14 -4,-2.3 3,-2.2 1,-0.2 4,-0.4 0.884 98.1 73.4 -82.9 -35.6 29.0 13.3 50.8 119 120 A A G >< S+ 0 0 53 -4,-2.9 3,-1.7 1,-0.3 4,-0.2 0.823 91.6 56.5 -52.5 -41.8 25.7 15.0 49.8 120 121 A P G > S+ 0 0 80 0, 0.0 3,-1.6 0, 0.0 4,-0.3 0.759 92.2 72.6 -63.8 -20.2 23.8 11.8 49.1 121 122 A L G X> S+ 0 0 41 -3,-2.2 4,-2.3 -4,-0.3 3,-1.1 0.695 74.4 82.3 -65.3 -19.7 24.6 10.6 52.5 122 123 A A H <> S+ 0 0 5 -3,-1.7 4,-2.9 -4,-0.4 -1,-0.3 0.837 79.2 68.6 -55.8 -27.5 22.1 13.1 53.9 123 124 A V H <4 S+ 0 0 121 -3,-1.6 -1,-0.3 -4,-0.2 -2,-0.2 0.926 110.1 32.4 -55.8 -44.9 19.5 10.4 53.0 124 125 A D H <4 S+ 0 0 62 -3,-1.1 -2,-0.2 -4,-0.3 -1,-0.2 0.800 122.2 51.4 -79.1 -27.7 20.9 8.3 55.8 125 126 A V H < 0 0 17 -4,-2.3 -40,-0.3 -45,-0.1 -2,-0.2 0.898 360.0 360.0 -82.4 -40.4 21.9 11.2 58.0 126 127 A T < 0 0 75 -4,-2.9 -40,-0.2 -5,-0.2 -45,-0.1 -0.509 360.0 360.0 -85.7 360.0 18.8 13.4 58.4 127 !* 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 0.0 128 2 B G > 0 0 67 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0-165.6 57.1 35.1 47.1 129 3 B L H > + 0 0 63 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.859 360.0 57.9 -57.9 -36.8 56.5 37.6 44.2 130 4 B L H > S+ 0 0 112 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.944 108.9 44.0 -64.8 -42.3 59.8 36.6 42.5 131 5 B S H > S+ 0 0 55 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.913 113.6 51.8 -68.7 -37.9 58.8 32.9 42.3 132 6 B R H ><>S+ 0 0 32 -4,-2.2 5,-2.0 1,-0.2 3,-0.5 0.932 108.6 49.5 -64.5 -46.1 55.3 33.8 41.2 133 7 B L H ><5S+ 0 0 81 -4,-3.0 3,-1.5 1,-0.2 -1,-0.2 0.865 106.4 56.8 -59.4 -37.1 56.6 36.1 38.4 134 8 B R H 3<5S+ 0 0 188 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.818 104.8 52.8 -67.7 -19.5 58.9 33.3 37.3 135 9 B K T <<5S- 0 0 148 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.502 118.7-115.5 -90.7 3.0 55.8 31.2 36.9 136 10 B R T < 5 + 0 0 240 -3,-1.5 -3,-0.2 -4,-0.3 -2,-0.1 0.741 60.3 157.3 65.9 27.7 54.2 33.9 34.7 137 11 B E < - 0 0 87 -5,-2.0 -1,-0.2 1,-0.1 -2,-0.1 -0.587 47.5-108.5 -76.7 142.9 51.5 34.6 37.3 138 12 B P - 0 0 118 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.346 42.4 -93.2 -70.8 149.0 49.9 38.0 37.0 139 13 B I - 0 0 95 4,-0.1 2,-0.1 -3,-0.1 -10,-0.0 -0.581 45.3-146.3 -65.5 119.6 50.8 40.5 39.8 140 14 B S > - 0 0 23 -2,-0.4 4,-2.6 53,-0.1 53,-0.2 -0.395 24.1-111.2 -78.0 165.9 48.1 40.3 42.5 141 15 B I H > S+ 0 0 18 51,-0.5 4,-1.8 1,-0.2 6,-0.3 0.885 119.4 58.4 -57.2 -46.2 46.9 43.2 44.6 142 16 B Y H 4>S+ 0 0 19 50,-2.2 5,-3.0 2,-0.2 4,-0.2 0.918 110.8 39.2 -45.4 -52.7 48.6 41.4 47.6 143 17 B D H >45S+ 0 0 18 49,-0.3 3,-1.6 1,-0.2 -2,-0.2 0.929 110.9 61.9 -70.2 -37.3 52.0 41.5 45.9 144 18 B K H 3<5S+ 0 0 99 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.779 106.3 42.8 -54.2 -41.2 51.3 44.9 44.6 145 19 B I T 3<5S- 0 0 26 -4,-1.8 -1,-0.3 -3,-0.2 -2,-0.2 0.338 133.5 -80.0 -96.6 5.2 51.0 46.5 48.1 146 20 B G T X>5 - 0 0 49 -3,-1.6 4,-0.8 -4,-0.2 3,-0.5 0.515 62.3-119.5 109.8 3.7 54.0 44.7 49.6 147 21 B G H >> S+ 0 0 79 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.851 134.0 49.5 -48.7 -44.4 52.3 39.6 53.8 149 23 B E H <> S+ 0 0 142 -3,-0.5 4,-1.4 1,-0.2 -1,-0.2 0.858 110.2 51.1 -70.5 -35.2 54.5 42.1 55.7 150 24 B A H < S+ 0 0 2 -4,-2.3 3,-2.0 1,-0.2 6,-0.3 0.983 109.2 48.5 -64.6 -56.1 38.6 50.9 64.7 163 37 B L H 3< S+ 0 0 58 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.736 108.0 56.8 -55.0 -22.4 39.0 50.6 68.5 164 38 B A T 3< S+ 0 0 78 -4,-1.1 2,-0.8 -5,-0.2 -1,-0.3 0.562 85.5 92.2 -84.6 -8.3 39.3 54.4 68.8 165 39 B D X> - 0 0 29 -3,-2.0 3,-2.9 -4,-0.4 4,-2.2 -0.772 69.1-151.3 -91.7 110.7 35.9 54.9 67.2 166 40 B D T 34 S+ 0 0 148 -2,-0.8 4,-0.5 1,-0.3 -1,-0.2 0.740 95.0 58.0 -55.3 -26.9 33.2 55.1 69.9 167 41 B Q T 34 S+ 0 0 110 1,-0.1 -1,-0.3 2,-0.1 4,-0.1 0.676 118.5 30.6 -74.7 -14.8 30.6 53.7 67.5 168 42 B L T X4 S+ 0 0 3 -3,-2.9 3,-1.2 -6,-0.3 4,-0.5 0.696 96.7 81.8-115.0 -27.9 32.7 50.6 66.9 169 43 B S G >< S+ 0 0 46 -4,-2.2 3,-2.0 -7,-0.3 -3,-0.1 0.830 82.7 61.5 -52.2 -47.1 34.7 49.8 70.0 170 44 B A G > S+ 0 0 86 -4,-0.5 3,-1.4 1,-0.3 -1,-0.2 0.751 92.0 67.9 -59.8 -25.9 32.0 48.0 72.1 171 45 B F G < S+ 0 0 65 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.814 100.2 51.0 -60.8 -28.1 31.7 45.3 69.4 172 46 B F G X S+ 0 0 47 -3,-2.0 3,-2.0 -4,-0.5 2,-0.3 0.248 74.8 141.1 -98.9 16.8 35.3 44.2 70.4 173 47 B S T < S- 0 0 108 -3,-1.4 -3,-0.1 1,-0.3 -4,-0.0 -0.397 82.9 -1.2 -60.2 117.6 34.7 43.9 74.1 174 48 B G T 3 S+ 0 0 85 -2,-0.3 -1,-0.3 1,-0.2 2,-0.1 0.501 95.9 149.1 79.8 6.5 36.6 40.9 75.3 175 49 B T < - 0 0 49 -3,-2.0 2,-1.7 1,-0.1 -1,-0.2 -0.424 57.7-119.1 -68.9 139.1 37.8 39.9 71.8 176 50 B N > - 0 0 108 1,-0.2 4,-2.7 -2,-0.1 3,-0.2 -0.603 34.8-175.2 -76.6 87.3 41.2 38.2 71.4 177 51 B M H > S+ 0 0 31 -2,-1.7 4,-3.3 1,-0.2 5,-0.2 0.833 77.1 60.0 -57.8 -33.4 42.6 41.0 69.3 178 52 B S H > S+ 0 0 90 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.969 109.9 39.2 -58.6 -57.9 45.8 39.0 68.7 179 53 B R H > S+ 0 0 137 -3,-0.2 4,-2.7 2,-0.2 5,-0.2 0.933 115.4 54.4 -56.9 -49.9 43.9 36.1 67.1 180 54 B L H X S+ 0 0 48 -4,-2.7 4,-3.2 1,-0.2 5,-0.2 0.943 107.7 48.6 -50.8 -55.4 41.6 38.5 65.3 181 55 B K H X S+ 0 0 52 -4,-3.3 4,-2.6 1,-0.2 -1,-0.2 0.914 111.8 50.0 -53.5 -42.9 44.5 40.5 63.7 182 56 B G H X S+ 0 0 38 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.932 112.8 45.7 -60.8 -45.5 46.1 37.2 62.6 183 57 B K H X S+ 0 0 44 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.888 111.0 54.0 -66.4 -38.7 42.9 36.0 61.0 184 58 B Q H X S+ 0 0 35 -4,-3.2 4,-2.7 -5,-0.2 5,-0.4 0.899 106.4 52.1 -61.9 -43.0 42.4 39.4 59.4 185 59 B V H X S+ 0 0 21 -4,-2.6 4,-2.2 -5,-0.2 5,-0.2 0.956 112.2 46.3 -57.1 -43.3 45.8 39.2 57.9 186 60 B E H X S+ 0 0 56 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.917 114.5 48.2 -66.7 -41.5 45.0 35.8 56.4 187 61 B F H X S+ 0 0 29 -4,-2.6 4,-3.0 2,-0.2 5,-0.2 0.965 114.7 41.4 -65.6 -55.3 41.6 37.0 55.2 188 62 B F H X S+ 0 0 18 -4,-2.7 4,-1.7 1,-0.2 6,-0.2 0.894 114.0 54.5 -56.5 -44.2 42.7 40.2 53.4 189 63 B A H <>S+ 0 0 13 -4,-2.2 5,-2.8 -5,-0.4 -1,-0.2 0.941 113.4 41.2 -60.0 -43.3 45.7 38.5 52.0 190 64 B A H ><5S+ 0 0 35 -4,-2.2 3,-1.9 1,-0.2 -2,-0.2 0.927 113.3 52.2 -70.1 -46.3 43.6 35.8 50.5 191 65 B A H 3<5S+ 0 0 38 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.742 108.0 55.0 -55.8 -32.0 40.9 38.2 49.3 192 66 B L T 3<5S- 0 0 11 -4,-1.7 -50,-2.2 -5,-0.2 -51,-0.5 0.271 128.3 -94.0 -92.4 13.6 43.7 40.2 47.6 193 67 B G T < 5S+ 0 0 48 -3,-1.9 -3,-0.2 -52,-0.2 -2,-0.1 0.526 71.7 155.6 91.0 8.9 45.0 37.3 45.6 194 68 B G < - 0 0 16 -5,-2.8 -1,-0.2 -6,-0.2 -53,-0.0 -0.041 50.8-113.2 -60.7 169.1 47.7 36.2 48.0 195 69 B P S S+ 0 0 77 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.660 86.6 75.4 -83.4 -22.8 49.0 32.6 48.0 196 70 B E S S- 0 0 138 -10,-0.1 -2,-0.1 1,-0.1 -3,-0.1 -0.756 79.3-115.9 -99.0 144.8 47.8 31.2 51.4 197 71 B P - 0 0 50 0, 0.0 2,-0.4 0, 0.0 -94,-0.1 -0.372 28.4-108.8 -71.7 155.6 44.3 30.1 52.2 198 72 B Y - 0 0 48 1,-0.1 -93,-0.1 -11,-0.1 -15,-0.1 -0.660 30.6-173.0 -79.3 131.4 42.2 31.9 54.8 199 73 B T + 0 0 44 -2,-0.4 -1,-0.1 -16,-0.1 -96,-0.1 0.372 49.9 94.3-110.5 3.2 41.8 29.5 57.7 200 74 B G S S- 0 0 5 -17,-0.2 -97,-0.1 1,-0.2 3,-0.1 0.084 84.8 -68.4 -84.0-166.4 39.3 31.5 59.8 201 75 B A - 0 0 28 1,-0.1 -1,-0.2 2,-0.1 -2,-0.1 -0.598 59.0 -94.8 -84.8 151.5 35.5 31.4 60.1 202 76 B P > - 0 0 40 0, 0.0 4,-2.0 0, 0.0 5,-0.2 -0.195 34.6-112.9 -65.9 154.1 33.4 32.5 57.2 203 77 B M H > S+ 0 0 25 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.879 110.9 49.8 -59.1 -40.9 32.2 36.1 57.2 204 78 B K H > S+ 0 0 121 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.960 113.3 45.3 -66.5 -46.2 28.4 35.5 57.7 205 79 B Q H 4 S+ 0 0 62 1,-0.2 3,-0.3 2,-0.2 -1,-0.2 0.918 113.3 48.3 -63.8 -46.0 28.8 33.1 60.6 206 80 B V H < S+ 0 0 52 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.856 117.9 39.8 -70.3 -31.1 31.3 35.2 62.5 207 81 B H H >< S+ 0 0 50 -4,-1.9 3,-1.0 -5,-0.2 5,-0.4 0.562 89.1 119.4 -92.2 -10.3 29.3 38.4 62.2 208 82 B Q T 3< S+ 0 0 126 -4,-1.4 44,-0.0 -3,-0.3 -3,-0.0 -0.227 73.9 18.1 -57.9 143.7 25.8 36.9 62.7 209 83 B G T 3 S+ 0 0 86 3,-0.1 -1,-0.2 1,-0.1 -4,-0.0 0.718 95.3 102.3 70.0 24.2 23.7 38.0 65.7 210 84 B R S < S- 0 0 130 -3,-1.0 -2,-0.1 2,-0.1 -1,-0.1 0.472 81.9-129.7-112.7 -6.3 25.7 41.2 66.3 211 85 B G + 0 0 63 1,-0.2 2,-0.1 -4,-0.2 -3,-0.1 0.790 40.5 175.2 63.1 30.1 23.3 43.6 64.7 212 86 B I - 0 0 45 -5,-0.4 -1,-0.2 40,-0.3 2,-0.2 -0.441 12.8-156.2 -69.5 133.3 26.0 45.2 62.5 213 87 B T > - 0 0 65 -2,-0.1 4,-2.0 1,-0.1 5,-0.1 -0.564 32.4-105.1-103.3 178.3 24.6 47.8 60.1 214 88 B M H > S+ 0 0 106 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.834 122.1 60.7 -68.2 -29.7 25.7 49.3 56.8 215 89 B H H > S+ 0 0 95 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.933 107.0 43.6 -58.4 -47.5 26.6 52.4 58.9 216 90 B H H > S+ 0 0 33 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.887 112.6 51.7 -65.6 -45.6 29.1 50.3 60.9 217 91 B F H X S+ 0 0 26 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.882 109.1 51.6 -59.1 -43.0 30.5 48.6 57.9 218 92 B S H X S+ 0 0 66 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.877 108.6 49.9 -62.1 -47.6 31.1 51.9 56.2 219 93 B L H X S+ 0 0 39 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.889 112.6 48.1 -51.3 -48.0 32.9 53.3 59.1 220 94 B V H X S+ 0 0 43 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.919 111.6 49.0 -61.3 -43.8 35.1 50.2 59.2 221 95 B A H X S+ 0 0 18 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.897 110.5 52.5 -66.9 -37.0 35.8 50.4 55.5 222 96 B G H X S+ 0 0 30 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.904 108.1 49.9 -62.1 -42.6 36.6 54.0 56.0 223 97 B H H X S+ 0 0 30 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.859 110.2 51.3 -65.5 -34.2 39.1 53.1 58.7 224 98 B L H X S+ 0 0 6 -4,-2.2 4,-2.3 2,-0.2 5,-0.2 0.936 109.1 49.8 -68.1 -44.9 40.6 50.5 56.4 225 99 B A H X S+ 0 0 17 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.889 110.0 52.3 -59.4 -37.3 41.0 53.1 53.6 226 100 B D H X S+ 0 0 77 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.877 109.3 48.8 -66.0 -39.1 42.7 55.4 56.1 227 101 B A H X S+ 0 0 1 -4,-1.9 4,-1.4 2,-0.2 -2,-0.2 0.895 111.5 48.4 -68.1 -40.7 45.2 52.8 57.2 228 102 B L H <>S+ 0 0 6 -4,-2.3 5,-2.1 2,-0.2 4,-0.3 0.906 111.3 51.5 -65.5 -38.7 46.1 51.9 53.6 229 103 B T H ><5S+ 0 0 84 -4,-2.2 3,-1.9 1,-0.2 -2,-0.2 0.955 109.3 50.2 -62.5 -47.9 46.5 55.7 52.9 230 104 B A H 3<5S+ 0 0 67 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.799 106.0 56.8 -59.6 -27.2 48.8 56.0 55.9 231 105 B A T 3<5S- 0 0 54 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.482 119.2-111.0 -82.9 -4.6 50.8 53.0 54.6 232 106 B G T < 5 + 0 0 61 -3,-1.9 -3,-0.2 -4,-0.3 -2,-0.1 0.595 60.6 157.3 85.8 11.6 51.4 54.9 51.3 233 107 B V < - 0 0 18 -5,-2.1 -1,-0.3 1,-0.1 5,-0.1 -0.540 51.6-106.6 -69.3 122.1 49.2 52.7 49.1 234 108 B P >> - 0 0 84 0, 0.0 4,-1.5 0, 0.0 3,-0.7 -0.254 26.0-115.4 -46.6 149.5 48.3 54.8 46.0 235 109 B S H 3> S+ 0 0 93 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.859 112.8 57.5 -57.7 -41.7 44.6 56.0 46.0 236 110 B E H 3> S+ 0 0 165 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.839 107.9 45.8 -60.6 -34.7 43.7 53.9 42.9 237 111 B T H <> S+ 0 0 21 -3,-0.7 4,-2.8 2,-0.2 -1,-0.2 0.822 108.9 55.9 -78.6 -33.6 44.8 50.7 44.5 238 112 B I H X S+ 0 0 9 -4,-1.5 4,-2.7 2,-0.2 -2,-0.2 0.924 107.5 50.9 -59.4 -41.0 42.9 51.6 47.7 239 113 B T H X S+ 0 0 95 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.921 109.4 49.2 -59.2 -47.8 39.9 52.0 45.4 240 114 B E H X S+ 0 0 85 -4,-1.7 4,-1.0 1,-0.2 -2,-0.2 0.909 111.0 50.5 -57.9 -49.1 40.5 48.5 43.9 241 115 B I H >X S+ 0 0 4 -4,-2.8 4,-2.3 1,-0.2 3,-0.8 0.918 107.8 52.1 -54.5 -49.2 40.8 47.0 47.4 242 116 B L H 3X S+ 0 0 52 -4,-2.7 4,-3.6 1,-0.2 -1,-0.2 0.852 103.9 59.2 -59.1 -29.9 37.5 48.7 48.5 243 117 B G H 3< S+ 0 0 49 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.790 108.5 44.0 -70.0 -27.1 35.9 47.1 45.5 244 118 B V H << S+ 0 0 54 -4,-1.0 -2,-0.2 -3,-0.8 -1,-0.2 0.872 120.2 42.1 -82.4 -37.5 36.9 43.7 46.7 245 119 B I H >< S+ 0 0 12 -4,-2.3 3,-2.3 1,-0.2 4,-0.3 0.888 100.3 67.6 -74.9 -46.4 35.8 44.5 50.3 246 120 B A G >< S+ 0 0 56 -4,-3.6 3,-2.3 1,-0.3 4,-0.2 0.879 93.1 59.3 -49.2 -42.0 32.5 46.4 49.7 247 121 B P G > S+ 0 0 80 0, 0.0 3,-0.9 0, 0.0 -1,-0.3 0.657 90.9 72.6 -64.1 -12.1 30.6 43.3 48.4 248 122 B L G X> S+ 0 0 41 -3,-2.3 4,-2.4 1,-0.2 3,-1.2 0.629 71.7 86.3 -77.8 -10.9 31.3 41.6 51.7 249 123 B A G <4 S+ 0 0 24 -3,-2.3 -1,-0.2 -4,-0.3 -3,-0.1 0.816 78.1 66.6 -59.0 -27.6 28.8 43.8 53.5 250 124 B V G <4 S+ 0 0 126 -3,-0.9 -1,-0.3 -4,-0.2 -2,-0.2 0.885 110.2 34.2 -64.1 -34.4 26.1 41.3 52.4 251 125 B D T <4 0 0 72 -3,-1.2 -2,-0.2 -4,-0.3 -1,-0.2 0.857 360.0 360.0 -84.3 -38.2 27.6 38.7 54.7 252 126 B V < 0 0 38 -4,-2.4 -40,-0.3 -46,-0.1 -2,-0.2 0.841 360.0 360.0 -73.9 360.0 28.8 41.0 57.5