==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 15-JAN-06 2FP1 . COMPND 2 MOLECULE: CHORISMATE MUTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.OKVIST,R.DEY,S.SASSO,E.GRAHN,P.KAST,U.KRENGEL . 329 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16436.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 248 75.4 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 204 62.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.8 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 2 0 0 0 0 0 1 3 2 0 0 2 0 2 0 0 1 1 0 0 0 0 0 0 2 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 35 A G 0 0 100 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 143.4 30.4 27.3 58.1 2 36 A T - 0 0 126 1,-0.1 2,-0.2 2,-0.1 131,-0.1 -0.368 360.0-117.2 -73.2 135.7 28.1 24.3 58.5 3 37 A S > - 0 0 6 1,-0.1 3,-1.6 -2,-0.1 4,-0.4 -0.457 15.4-129.8 -66.2 142.5 24.5 24.9 59.4 4 38 A Q T 3 S+ 0 0 123 1,-0.2 3,-0.3 -2,-0.2 4,-0.3 0.706 111.2 56.0 -61.3 -22.0 23.4 23.5 62.7 5 39 A L T 3> S+ 0 0 0 124,-0.3 4,-2.7 1,-0.2 5,-0.3 0.419 78.6 95.1 -91.2 2.7 20.5 21.9 60.6 6 40 A A H <> S+ 0 0 19 -3,-1.6 4,-2.9 1,-0.2 5,-0.2 0.884 80.9 53.5 -62.9 -36.6 22.8 20.1 58.1 7 41 A E H > S+ 0 0 110 -4,-0.4 4,-1.7 -3,-0.3 -1,-0.2 0.913 113.5 43.0 -65.2 -42.0 22.8 16.8 60.1 8 42 A L H > S+ 0 0 0 -4,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.927 115.8 47.2 -66.1 -50.6 18.9 16.7 60.1 9 43 A V H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.877 109.6 54.7 -63.7 -35.9 18.6 17.8 56.5 10 44 A D H X S+ 0 0 42 -4,-2.9 4,-2.7 -5,-0.3 -1,-0.2 0.919 108.9 48.2 -62.8 -42.3 21.2 15.2 55.4 11 45 A A H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.901 110.7 51.8 -61.8 -41.5 19.2 12.5 57.1 12 46 A A H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.918 112.3 45.5 -62.4 -42.5 16.0 13.7 55.4 13 47 A A H X S+ 0 0 0 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.918 111.6 50.4 -68.4 -44.4 17.7 13.7 52.0 14 48 A E H X S+ 0 0 69 -4,-2.7 4,-0.5 1,-0.2 -1,-0.2 0.872 110.8 51.7 -59.3 -36.9 19.3 10.2 52.6 15 49 A R H >< S+ 0 0 13 -4,-2.3 3,-1.1 1,-0.2 4,-0.3 0.893 105.4 54.5 -69.5 -39.2 15.8 9.0 53.6 16 50 A L H >< S+ 0 0 0 -4,-2.0 3,-2.3 1,-0.2 4,-0.2 0.891 98.6 64.7 -55.9 -36.4 14.3 10.5 50.3 17 51 A E H >< S+ 0 0 57 -4,-1.9 3,-1.3 1,-0.3 -1,-0.2 0.702 84.1 73.2 -67.3 -14.7 16.9 8.4 48.4 18 52 A V T S+ 0 0 0 -3,-2.3 4,-2.7 -4,-0.3 -1,-0.2 0.838 86.5 60.1 -50.2 -36.3 12.4 6.2 47.1 20 54 A D H <> S+ 0 0 52 -3,-1.3 4,-2.5 -4,-0.2 5,-0.2 0.978 108.3 36.3 -67.6 -57.7 14.6 4.7 44.4 21 55 A P H > S+ 0 0 54 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.873 119.2 52.4 -62.3 -34.0 14.9 1.1 45.6 22 56 A V H X S+ 0 0 19 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.933 111.3 45.8 -65.2 -45.0 11.4 1.1 46.9 23 57 A A H X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.2 -1,-0.2 0.924 110.3 53.9 -62.4 -43.2 10.0 2.3 43.5 24 58 A A H X S+ 0 0 6 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.905 111.9 45.7 -61.1 -38.9 12.1 -0.2 41.6 25 59 A F H X S+ 0 0 55 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.922 113.2 48.0 -67.3 -48.3 10.6 -3.0 43.8 26 60 A K H X>S+ 0 0 15 -4,-2.5 5,-2.6 2,-0.2 4,-0.7 0.874 109.0 55.6 -61.1 -35.5 7.1 -1.8 43.5 27 61 A W H ><5S+ 0 0 42 -4,-2.7 3,-0.8 2,-0.2 -2,-0.2 0.944 112.8 40.2 -62.2 -51.2 7.5 -1.4 39.7 28 62 A R H 3<5S+ 0 0 120 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.860 118.0 48.1 -66.3 -37.0 8.5 -5.1 39.3 29 63 A A H 3<5S- 0 0 46 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.505 107.4-127.0 -79.6 -7.3 6.0 -6.3 41.8 30 64 A Q T <<5 + 0 0 179 -3,-0.8 -3,-0.2 -4,-0.7 -4,-0.1 0.903 57.8 148.2 58.6 44.4 3.2 -4.2 40.2 31 65 A L < - 0 0 82 -5,-2.6 -1,-0.2 -6,-0.1 2,-0.1 -0.786 49.1-111.0-102.6 150.1 2.3 -2.5 43.5 32 66 A P - 0 0 73 0, 0.0 -1,-0.1 0, 0.0 -5,-0.0 -0.389 16.4-128.9 -75.2 161.9 1.0 1.0 43.7 33 67 A I S S+ 0 0 1 -2,-0.1 2,-0.1 39,-0.0 42,-0.0 0.927 85.4 64.5 -67.7 -49.8 3.0 3.8 45.2 34 68 A E + 0 0 61 38,-0.0 2,-0.1 4,-0.0 0, 0.0 -0.433 43.4 162.8 -86.6 150.5 0.4 5.0 47.6 35 69 A D > - 0 0 76 -2,-0.1 4,-2.4 1,-0.0 5,-0.2 -0.567 13.4-170.7-160.9 94.3 -1.3 3.3 50.6 36 70 A S H > S+ 0 0 91 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.871 87.9 52.5 -58.0 -40.1 -3.0 5.8 53.0 37 71 A G H > S+ 0 0 37 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.914 109.8 49.2 -66.5 -38.2 -3.7 3.2 55.6 38 72 A R H > S+ 0 0 76 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.938 110.5 50.5 -61.7 -47.7 0.0 2.2 55.7 39 73 A V H X S+ 0 0 13 -4,-2.4 4,-2.9 1,-0.2 5,-0.2 0.903 107.0 53.6 -60.5 -43.1 1.1 5.8 55.9 40 74 A E H X S+ 0 0 120 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.892 109.8 48.8 -61.3 -36.5 -1.2 6.5 58.8 41 75 A Q H X S+ 0 0 144 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.917 111.5 49.3 -63.5 -45.5 0.3 3.5 60.7 42 76 A Q H X S+ 0 0 81 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.931 112.5 47.9 -59.9 -44.5 3.8 4.8 60.0 43 77 A L H X S+ 0 0 5 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.899 108.8 54.2 -64.7 -39.9 2.9 8.3 61.2 44 78 A A H X S+ 0 0 62 -4,-2.2 4,-1.8 -5,-0.2 -1,-0.2 0.908 108.5 48.7 -60.5 -43.4 1.3 6.9 64.3 45 79 A K H X S+ 0 0 119 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.879 108.7 53.9 -64.5 -38.7 4.5 5.0 65.2 46 80 A L H X S+ 0 0 3 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.898 106.8 51.7 -62.2 -38.0 6.6 8.1 64.6 47 81 A G H X S+ 0 0 3 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.909 110.2 49.1 -63.4 -38.8 4.3 9.9 67.1 48 82 A E H X S+ 0 0 109 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.910 109.7 51.2 -67.0 -43.1 4.9 7.2 69.6 49 83 A D H X S+ 0 0 45 -4,-2.6 4,-0.7 2,-0.2 -1,-0.2 0.881 109.5 51.5 -59.7 -40.4 8.7 7.4 69.0 50 84 A A H ><>S+ 0 0 0 -4,-2.2 5,-2.4 1,-0.2 3,-1.4 0.952 107.3 52.1 -63.3 -47.3 8.5 11.2 69.6 51 85 A R H ><5S+ 0 0 120 -4,-2.5 3,-1.6 1,-0.3 -1,-0.2 0.881 101.5 61.6 -56.2 -39.9 6.6 10.8 72.9 52 86 A S H 3<5S+ 0 0 102 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.720 113.2 36.0 -58.6 -26.2 9.3 8.3 74.1 53 87 A Q T <<5S- 0 0 70 -3,-1.4 -1,-0.3 -4,-0.7 -2,-0.2 0.263 116.4-110.7-108.5 8.2 11.9 11.1 73.8 54 88 A H T < 5 + 0 0 170 -3,-1.6 2,-0.3 -4,-0.4 -3,-0.2 0.843 68.3 147.1 58.8 37.3 9.6 14.0 74.9 55 89 A I < - 0 0 8 -5,-2.4 -1,-0.2 -6,-0.1 -2,-0.1 -0.817 63.7 -94.1 -94.1 142.9 9.5 15.5 71.4 56 90 A D > - 0 0 61 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 -0.388 36.1-159.3 -57.6 110.4 6.3 17.2 70.3 57 91 A P H > S+ 0 0 27 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.816 87.5 57.1 -69.5 -25.5 4.5 14.4 68.5 58 92 A D H > S+ 0 0 105 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.920 108.7 47.8 -69.6 -40.1 2.2 16.8 66.5 59 93 A Y H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.935 112.3 48.7 -60.7 -49.6 5.3 18.5 65.1 60 94 A V H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 5,-0.3 0.933 109.5 53.0 -59.6 -43.5 6.9 15.2 64.2 61 95 A T H X S+ 0 0 47 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.910 110.2 47.5 -58.3 -44.2 3.7 14.0 62.5 62 96 A R H X S+ 0 0 108 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.923 113.0 47.9 -62.2 -45.3 3.7 17.2 60.3 63 97 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.944 114.9 44.6 -64.5 -44.2 7.3 16.9 59.4 64 98 A F H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.831 107.2 58.5 -76.6 -25.9 7.1 13.2 58.5 65 99 A D H X S+ 0 0 55 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.2 0.948 111.2 43.8 -62.2 -44.4 3.8 13.7 56.6 66 100 A D H X S+ 0 0 11 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.934 113.5 51.1 -61.8 -45.2 5.8 16.1 54.4 67 101 A Q H X S+ 0 0 0 -4,-2.6 4,-1.6 87,-0.3 -2,-0.2 0.904 111.7 46.8 -61.0 -45.9 8.8 13.7 54.2 68 102 A I H X S+ 0 0 10 -4,-2.8 4,-2.7 2,-0.2 -1,-0.2 0.908 112.0 49.8 -67.1 -40.4 6.5 10.8 53.1 69 103 A R H X S+ 0 0 37 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.933 110.1 51.2 -61.0 -44.5 4.7 12.8 50.5 70 104 A A H X S+ 0 0 0 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.862 110.3 49.9 -60.4 -35.8 8.0 14.0 49.1 71 105 A T H X S+ 0 0 13 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.927 109.2 50.5 -70.8 -44.7 9.2 10.4 48.9 72 106 A E H X S+ 0 0 12 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.889 105.2 58.6 -58.2 -39.9 6.0 9.3 47.1 73 107 A A H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.896 106.6 47.1 -59.2 -41.3 6.6 12.1 44.6 74 108 A I H X S+ 0 0 0 -4,-1.4 4,-2.3 -3,-0.2 -1,-0.2 0.926 110.9 52.4 -66.2 -41.8 10.0 10.7 43.7 75 109 A E H X S+ 0 0 10 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.934 109.8 48.3 -61.8 -45.9 8.5 7.2 43.4 76 110 A Y H X S+ 0 0 4 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.889 107.9 55.4 -61.2 -40.3 5.8 8.5 41.0 77 111 A S H X S+ 0 0 21 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.925 108.2 48.4 -60.3 -40.4 8.5 10.4 38.9 78 112 A R H X S+ 0 0 41 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.910 108.6 53.4 -65.4 -45.0 10.4 7.1 38.4 79 113 A F H X S+ 0 0 8 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.904 107.9 51.7 -56.4 -37.8 7.2 5.3 37.4 80 114 A S H X S+ 0 0 1 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.947 110.9 47.7 -59.4 -51.3 6.6 8.1 34.8 81 115 A D H X S+ 0 0 42 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.865 112.0 49.4 -55.7 -43.3 10.2 7.5 33.5 82 116 A W H < S+ 0 0 19 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.771 105.9 56.0 -77.5 -25.6 9.7 3.8 33.4 83 117 A K H < S+ 0 0 21 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.885 111.8 44.3 -66.6 -38.7 6.4 4.0 31.5 84 118 A L H < S+ 0 0 10 -4,-1.6 -2,-0.2 1,-0.3 -1,-0.2 0.855 135.8 14.3 -73.6 -36.1 8.2 6.1 28.8 85 119 A N >< + 0 0 87 -4,-2.0 3,-2.1 -5,-0.1 4,-0.3 -0.684 65.5 178.5-141.6 81.7 11.1 3.6 28.8 86 120 A P G > S+ 0 0 57 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.770 78.8 67.2 -59.0 -27.4 10.4 0.3 30.5 87 121 A A G 3 S+ 0 0 93 1,-0.2 -5,-0.1 4,-0.0 -2,-0.0 0.657 92.8 62.4 -66.7 -15.4 13.9 -1.1 29.7 88 122 A S G < S+ 0 0 57 -3,-2.1 -1,-0.2 -7,-0.2 -6,-0.1 0.540 76.4 105.6 -86.5 -7.1 15.4 1.6 32.1 89 123 A A S < S- 0 0 3 -3,-1.5 -10,-0.0 -4,-0.3 -65,-0.0 -0.530 89.8 -99.4 -70.8 134.9 13.6 0.2 35.1 90 124 A P - 0 0 53 0, 0.0 2,-0.2 0, 0.0 -62,-0.1 -0.402 41.8-129.4 -59.2 127.5 16.2 -1.7 37.3 91 125 A P S S- 0 0 83 0, 0.0 -67,-0.0 0, 0.0 -4,-0.0 -0.523 79.1 -0.9 -81.7 147.7 15.9 -5.4 36.5 92 126 A E S S- 0 0 171 -2,-0.2 -67,-0.1 1,-0.1 -68,-0.0 0.921 87.2-164.5 41.0 60.5 15.5 -8.0 39.3 93 127 A P - 0 0 27 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.424 22.7 -98.7 -71.7 151.2 15.7 -5.3 42.0 94 128 A P - 0 0 105 0, 0.0 -69,-0.1 0, 0.0 -2,-0.0 -0.245 42.2 -98.8 -67.8 158.7 16.4 -6.4 45.6 95 129 A D - 0 0 98 1,-0.1 3,-0.5 -70,-0.0 4,-0.3 -0.038 38.9 -97.3 -70.0-179.8 13.6 -6.8 48.2 96 130 A L S > S+ 0 0 37 1,-0.2 4,-2.9 2,-0.1 5,-0.2 0.389 93.4 99.6 -88.8 3.3 12.7 -4.1 50.7 97 131 A S H > S+ 0 0 63 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.922 86.8 45.4 -57.3 -45.2 14.6 -5.4 53.8 98 132 A A H > S+ 0 0 71 -3,-0.5 4,-2.5 1,-0.2 -1,-0.2 0.902 114.1 50.1 -63.7 -42.4 17.6 -3.1 53.3 99 133 A S H > S+ 0 0 11 -4,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.888 108.2 52.7 -64.2 -41.3 15.2 -0.1 52.7 100 134 A R H X S+ 0 0 150 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.931 111.2 46.0 -57.3 -51.0 13.2 -0.9 55.8 101 135 A S H X S+ 0 0 76 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.903 112.6 51.3 -61.1 -41.1 16.4 -1.0 58.0 102 136 A A H X S+ 0 0 34 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.927 110.1 48.5 -61.8 -47.1 17.6 2.3 56.4 103 137 A I H X S+ 0 0 38 -4,-2.6 4,-3.1 1,-0.2 5,-0.3 0.910 109.9 51.9 -63.6 -42.0 14.3 4.1 57.0 104 138 A D H X S+ 0 0 87 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.943 113.4 44.4 -58.4 -46.2 14.2 2.9 60.6 105 139 A S H X S+ 0 0 83 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.898 115.6 46.9 -64.9 -41.1 17.8 4.2 61.2 106 140 A L H X S+ 0 0 5 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.889 107.5 56.1 -73.9 -37.2 17.1 7.5 59.4 107 141 A N H X S+ 0 0 17 -4,-3.1 4,-2.7 -5,-0.2 5,-0.2 0.950 110.6 47.0 -53.7 -43.7 13.8 8.1 61.2 108 142 A N H X S+ 0 0 94 -4,-1.9 4,-2.5 -5,-0.3 -2,-0.2 0.907 110.2 50.8 -69.0 -41.0 15.7 7.8 64.5 109 143 A R H X S+ 0 0 106 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.932 111.7 49.3 -60.0 -43.5 18.5 10.1 63.3 110 144 A M H X S+ 0 0 0 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.945 111.2 47.9 -62.6 -45.4 15.9 12.7 62.3 111 145 A L H X S+ 0 0 1 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.936 111.3 49.9 -64.2 -42.1 14.0 12.5 65.6 112 146 A S H X S+ 0 0 36 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.886 110.4 51.2 -65.2 -34.3 17.2 12.8 67.7 113 147 A Q H X S+ 0 0 15 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.843 104.1 57.4 -68.2 -37.3 18.2 15.9 65.6 114 148 A I H < S+ 0 0 0 -4,-2.1 4,-0.2 2,-0.2 -2,-0.2 0.938 110.5 44.2 -59.8 -41.9 14.8 17.5 66.2 115 149 A W H >< S+ 0 0 154 -4,-2.0 3,-1.3 1,-0.2 4,-0.3 0.949 113.0 51.7 -62.3 -46.6 15.4 17.3 69.9 116 150 A S H 3< S+ 0 0 73 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.782 120.8 32.2 -64.4 -29.7 19.0 18.5 69.6 117 151 A H T 3X S+ 0 0 34 -4,-1.9 4,-2.5 -3,-0.1 3,-0.3 0.082 79.1 122.4-117.4 23.0 18.1 21.6 67.6 118 152 A W H <> S+ 0 0 81 -3,-1.3 4,-1.1 -4,-0.2 -1,-0.1 0.859 72.9 54.3 -55.1 -44.4 14.6 22.4 69.0 119 153 A S H 4 S+ 0 0 104 -4,-0.3 3,-0.5 1,-0.2 4,-0.3 0.923 112.1 44.4 -58.3 -41.6 15.6 25.9 70.1 120 154 A L H >4 S+ 0 0 16 -3,-0.3 3,-1.8 1,-0.2 6,-0.3 0.912 108.6 55.8 -70.0 -43.2 16.7 26.8 66.5 121 155 A L H 3< S+ 0 0 0 -4,-2.5 39,-3.1 1,-0.3 -1,-0.2 0.715 111.8 46.5 -61.5 -20.9 13.7 25.1 64.9 122 156 A S T 3< S+ 0 0 48 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.432 102.0 87.2 -95.2 -3.6 11.6 27.4 67.2 123 157 A A S X S- 0 0 25 -3,-1.8 3,-1.8 -4,-0.3 4,-0.3 -0.564 85.0-114.3-105.2 160.4 13.6 30.6 66.4 124 158 A P T > S+ 0 0 105 0, 0.0 3,-0.7 0, 0.0 4,-0.4 0.804 113.4 64.4 -60.4 -26.9 13.5 33.3 63.8 125 159 A S T 3> S+ 0 0 62 1,-0.2 4,-2.2 2,-0.1 5,-0.2 0.575 79.0 88.7 -71.1 -9.3 16.9 32.2 62.5 126 160 A a H <> S+ 0 0 0 -3,-1.8 4,-3.0 -6,-0.3 5,-0.3 0.912 80.2 55.7 -57.4 -47.2 15.4 28.8 61.5 127 161 A A H <> S+ 0 0 59 -3,-0.7 4,-2.0 -4,-0.3 -1,-0.2 0.920 112.5 40.3 -57.6 -45.6 14.4 29.9 58.0 128 162 A A H > S+ 0 0 59 -4,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.879 115.3 51.4 -72.7 -36.8 17.8 31.1 56.9 129 163 A Q H X S+ 0 0 56 -4,-2.2 4,-2.3 2,-0.2 -124,-0.3 0.846 109.1 51.2 -71.1 -29.4 19.7 28.2 58.6 130 164 A L H X S+ 0 0 14 -4,-3.0 4,-2.8 -5,-0.2 5,-0.2 0.917 109.6 50.9 -67.0 -44.9 17.4 25.7 56.9 131 165 A D H X S+ 0 0 100 -4,-2.0 4,-2.5 -5,-0.3 -2,-0.2 0.930 111.3 47.9 -57.2 -43.7 18.2 27.4 53.6 132 166 A R H X S+ 0 0 90 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.950 112.4 48.7 -63.1 -47.2 21.9 27.2 54.3 133 167 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.903 110.6 50.6 -60.3 -44.6 21.6 23.5 55.3 134 168 A K H X S+ 0 0 36 -4,-2.8 4,-2.9 2,-0.2 5,-0.3 0.938 110.4 50.0 -59.0 -43.9 19.6 22.7 52.1 135 169 A R H X S+ 0 0 111 -4,-2.5 4,-1.7 -5,-0.2 -2,-0.2 0.924 111.8 48.1 -61.7 -39.7 22.2 24.4 50.0 136 170 A D H X S+ 0 0 29 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.879 115.0 43.9 -71.2 -36.7 25.0 22.4 51.7 137 171 A I H X S+ 0 0 10 -4,-2.4 4,-2.6 2,-0.2 6,-0.3 0.850 107.4 57.8 -80.0 -36.6 23.3 19.0 51.3 138 172 A V H <>S+ 0 0 32 -4,-2.9 5,-2.1 -5,-0.2 4,-0.3 0.929 115.1 41.0 -52.2 -42.0 22.2 19.6 47.7 139 173 A R H ><5S+ 0 0 157 -4,-1.7 3,-0.8 -5,-0.3 -2,-0.2 0.945 116.1 46.3 -72.2 -49.4 25.9 20.1 47.0 140 174 A S H 3<5S+ 0 0 85 -4,-2.6 -2,-0.2 1,-0.3 -3,-0.2 0.816 122.5 35.6 -69.2 -32.2 27.3 17.3 49.2 141 175 A R T 3<5S- 0 0 65 -4,-2.6 -1,-0.3 -5,-0.1 -2,-0.2 0.361 103.7-128.8 -98.3 2.9 24.7 14.7 48.0 142 176 A H T < 5 - 0 0 173 -3,-0.8 2,-0.3 -4,-0.3 -3,-0.2 0.935 35.3-165.7 49.5 55.3 24.7 16.1 44.4 143 177 A L < - 0 0 10 -5,-2.1 -1,-0.2 -6,-0.3 -2,-0.0 -0.580 7.6-138.8 -79.5 133.6 20.9 16.2 44.4 144 178 A D > - 0 0 77 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.046 36.2 -85.6 -79.4-177.2 19.2 16.7 41.1 145 179 A S H > S+ 0 0 86 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.888 127.6 51.6 -65.1 -35.8 16.3 19.0 40.4 146 180 A L H > S+ 0 0 11 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.946 113.3 44.2 -64.1 -46.3 13.7 16.3 41.4 147 181 A Y H > S+ 0 0 11 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.822 109.7 56.8 -71.9 -30.2 15.4 15.7 44.7 148 182 A Q H X S+ 0 0 85 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.943 110.0 44.8 -61.1 -47.2 15.9 19.4 45.3 149 183 A R H X S+ 0 0 105 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.940 113.8 50.2 -59.1 -46.4 12.1 19.9 44.9 150 184 A A H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.896 108.3 51.9 -63.1 -38.6 11.5 16.9 47.2 151 185 A L H X S+ 0 0 0 -4,-2.4 4,-1.4 2,-0.2 -1,-0.2 0.892 108.2 52.4 -66.7 -37.8 13.8 18.2 49.9 152 186 A T H >< S+ 0 0 64 -4,-2.0 3,-0.5 2,-0.2 4,-0.4 0.961 112.8 44.0 -59.4 -50.3 12.0 21.5 49.8 153 187 A T H >< S+ 0 0 8 -4,-2.4 3,-1.1 1,-0.2 -2,-0.2 0.912 112.2 53.9 -58.7 -44.4 8.7 19.7 50.3 154 188 A A H 3< S+ 0 0 0 -4,-2.9 -87,-0.3 1,-0.2 3,-0.2 0.757 115.8 37.5 -63.9 -25.3 10.2 17.4 53.0 155 189 A T T X< S+ 0 0 1 -4,-1.4 3,-1.6 -3,-0.5 4,-0.4 0.280 82.1 106.8-109.4 6.0 11.5 20.3 55.1 156 190 A Q T < S+ 0 0 105 -3,-1.1 -1,-0.1 -4,-0.4 -2,-0.1 0.607 84.2 43.7 -70.1 -13.9 8.7 22.8 54.7 157 191 A S T 3 S+ 0 0 31 -3,-0.2 -1,-0.3 -4,-0.2 -94,-0.1 0.295 85.2 97.7-106.7 7.7 7.3 22.3 58.2 158 192 A Y S < S+ 0 0 1 -3,-1.6 2,-0.5 -95,-0.1 -2,-0.1 0.918 70.7 68.5 -64.0 -46.3 10.7 22.4 60.0 159 193 A a S S- 0 0 43 -4,-0.4 -37,-0.2 -33,-0.1 -38,-0.1 -0.646 82.2-136.8 -86.2 125.0 10.6 26.0 61.1 160 194 A Q - 0 0 46 -39,-3.1 -34,-0.1 -2,-0.5 -2,-0.1 -0.405 25.3 -96.5 -77.3 153.3 8.0 26.8 63.7 161 195 A A - 0 0 98 -2,-0.1 -1,-0.1 1,-0.1 0, 0.0 -0.362 39.8-137.7 -64.1 147.2 5.7 29.8 63.6 162 196 A L - 0 0 81 1,-0.1 -39,-0.1 -3,-0.1 -1,-0.1 -0.641 33.3 -76.3-105.4 162.2 6.9 32.7 65.7 163 197 A P - 0 0 103 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.302 37.2-137.2 -55.6 140.3 4.8 35.0 68.0 164 198 A P 0 0 139 0, 0.0 -2,-0.0 0, 0.0 -3,-0.0 0.550 360.0 360.0 -82.7 -3.4 2.9 37.5 65.9 165 199 A A 0 0 146 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.126 360.0 360.0-159.9 360.0 3.7 40.4 68.2 166 !* 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 0.0 167 36 B T 0 0 112 0, 0.0 2,-0.1 0, 0.0 131,-0.1 0.000 360.0 360.0 360.0 134.2 4.6 21.1 6.6 168 37 B S > - 0 0 4 1,-0.1 3,-1.6 129,-0.1 4,-0.3 -0.404 360.0-129.8 -58.8 142.2 5.4 17.4 7.3 169 38 B Q T 3 S+ 0 0 105 1,-0.3 3,-0.2 2,-0.1 4,-0.2 0.623 110.7 55.1 -70.9 -11.0 3.1 15.0 5.6 170 39 B L T 3> S+ 0 0 0 124,-0.3 4,-2.5 1,-0.2 3,-0.3 0.294 74.4 105.9-102.2 10.0 2.8 13.3 9.1 171 40 B A H <> S+ 0 0 33 -3,-1.6 4,-2.9 1,-0.2 5,-0.2 0.894 75.7 54.5 -53.9 -42.4 1.8 16.5 10.8 172 41 B E H > S+ 0 0 81 -4,-0.3 4,-1.9 -3,-0.2 -1,-0.2 0.902 111.9 43.4 -63.0 -41.5 -1.9 15.4 11.2 173 42 B L H > S+ 0 0 0 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.907 114.9 48.0 -73.2 -39.0 -0.9 12.1 12.9 174 43 B V H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.911 112.0 51.1 -70.8 -37.1 1.7 13.7 15.2 175 44 B D H X S+ 0 0 60 -4,-2.9 4,-2.9 -5,-0.3 -1,-0.2 0.921 108.5 51.0 -60.3 -41.5 -0.9 16.5 16.1 176 45 B A H X S+ 0 0 15 -4,-1.9 4,-2.3 -5,-0.2 -2,-0.2 0.911 108.4 52.7 -64.0 -38.7 -3.5 13.8 17.0 177 46 B A H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.942 111.8 45.9 -58.8 -49.0 -0.9 12.1 19.2 178 47 B A H X S+ 0 0 5 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.884 110.3 53.2 -62.8 -42.1 -0.3 15.4 21.0 179 48 B E H X S+ 0 0 63 -4,-2.9 4,-0.7 1,-0.2 -1,-0.2 0.907 109.0 49.2 -61.4 -40.6 -4.1 16.1 21.3 180 49 B R H >< S+ 0 0 5 -4,-2.3 3,-1.1 1,-0.2 4,-0.3 0.910 107.6 54.9 -68.7 -38.7 -4.5 12.7 22.9 181 50 B L H >< S+ 0 0 1 -4,-2.1 3,-1.5 1,-0.2 4,-0.4 0.814 96.1 66.6 -59.9 -33.5 -1.7 13.4 25.4 182 51 B E H >< S+ 0 0 91 -4,-1.7 3,-0.9 1,-0.2 -1,-0.2 0.836 92.6 62.5 -56.4 -30.2 -3.5 16.7 26.4 183 52 B V T S+ 0 0 0 -3,-1.5 4,-3.1 -4,-0.3 -1,-0.2 0.893 89.2 56.8 -66.6 -36.0 -3.8 12.9 30.4 185 54 B D H <> S+ 0 0 38 -3,-0.9 4,-2.9 -4,-0.4 5,-0.2 0.956 109.2 40.1 -67.5 -53.4 -4.0 16.0 32.6 186 55 B P H > S+ 0 0 32 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.840 116.0 53.4 -63.2 -29.0 -7.7 16.1 33.2 187 56 B V H X S+ 0 0 9 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.957 112.0 44.2 -64.7 -48.6 -7.7 12.3 33.6 188 57 B A H X S+ 0 0 0 -4,-3.1 4,-2.8 1,-0.2 5,-0.2 0.905 111.1 55.1 -59.6 -44.3 -4.9 12.6 36.2 189 58 B A H X S+ 0 0 1 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.898 110.5 45.6 -58.2 -44.0 -6.8 15.5 37.9 190 59 B F H X S+ 0 0 35 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.933 113.3 48.0 -65.0 -47.3 -9.9 13.4 38.3 191 60 B K H X>S+ 0 0 13 -4,-2.5 5,-2.1 1,-0.2 4,-0.6 0.875 109.8 54.4 -61.1 -37.6 -8.0 10.4 39.6 192 61 B W H ><5S+ 0 0 60 -4,-2.8 3,-0.9 2,-0.2 -2,-0.2 0.956 112.5 41.9 -60.5 -51.3 -6.1 12.5 42.1 193 62 B R H 3<5S+ 0 0 121 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.870 119.8 43.6 -68.3 -37.4 -9.3 14.0 43.6 194 63 B A H 3<5S- 0 0 38 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.430 106.2-127.2 -85.5 -3.3 -11.1 10.7 43.6 195 64 B Q T <<5 + 0 0 173 -3,-0.9 -3,-0.2 -4,-0.6 -4,-0.1 0.890 53.6 155.3 52.2 48.2 -8.1 8.7 44.9 196 65 B L < - 0 0 67 -5,-2.1 -1,-0.2 -6,-0.1 2,-0.1 -0.737 47.0-101.8-100.3 151.5 -8.3 6.2 42.1 197 66 B P - 0 0 78 0, 0.0 -1,-0.1 0, 0.0 -5,-0.0 -0.380 17.2-138.3 -71.3 149.9 -5.3 4.2 40.9 198 67 B I S S+ 0 0 8 -2,-0.1 2,-0.1 -7,-0.0 42,-0.1 0.912 83.4 76.5 -71.5 -42.5 -3.5 5.2 37.7 199 68 B E + 0 0 76 1,-0.1 2,-0.0 38,-0.0 0, 0.0 -0.421 46.5 166.6 -71.6 143.9 -3.0 1.6 36.4 200 69 B D > + 0 0 66 -2,-0.1 4,-2.4 1,-0.0 5,-0.2 -0.500 2.9 170.1-153.8 72.6 -6.1 -0.1 34.9 201 70 B S H > S+ 0 0 97 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.865 76.9 52.1 -62.4 -41.7 -4.6 -3.2 33.1 202 71 B G H > S+ 0 0 28 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.948 111.7 46.2 -57.6 -51.8 -8.0 -4.7 32.5 203 72 B R H > S+ 0 0 66 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.903 112.7 48.7 -57.8 -47.4 -9.4 -1.6 30.9 204 73 B V H X S+ 0 0 22 -4,-2.4 4,-2.4 1,-0.2 5,-0.3 0.939 107.3 56.3 -60.7 -47.9 -6.3 -1.0 28.7 205 74 B E H X S+ 0 0 145 -4,-2.5 4,-0.7 1,-0.2 -1,-0.2 0.848 113.6 41.8 -48.6 -39.3 -6.3 -4.6 27.5 206 75 B Q H X S+ 0 0 140 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.837 107.6 57.2 -81.6 -37.7 -9.9 -4.0 26.3 207 76 B Q H X S+ 0 0 25 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.908 109.7 48.3 -58.9 -40.8 -9.4 -0.5 24.8 208 77 B L H X S+ 0 0 19 -4,-2.4 4,-2.2 -5,-0.2 -1,-0.2 0.799 105.1 61.1 -69.1 -29.5 -6.7 -2.2 22.6 209 78 B A H X S+ 0 0 61 -4,-0.7 4,-1.9 -5,-0.3 -2,-0.2 0.962 105.7 44.1 -59.6 -55.1 -9.2 -5.0 21.8 210 79 B K H X S+ 0 0 114 -4,-1.9 4,-2.9 1,-0.2 -2,-0.2 0.904 113.1 52.1 -56.2 -45.5 -11.8 -2.6 20.2 211 80 B L H X S+ 0 0 3 -4,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.885 107.8 51.5 -62.9 -41.3 -9.0 -0.8 18.3 212 81 B G H X S+ 0 0 3 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.886 112.2 46.5 -58.4 -41.3 -7.6 -4.0 16.9 213 82 B E H X S+ 0 0 107 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.886 109.4 53.6 -74.9 -36.7 -11.1 -5.0 15.7 214 83 B D H X S+ 0 0 33 -4,-2.9 4,-1.1 2,-0.2 -2,-0.2 0.925 108.8 50.9 -56.6 -46.8 -11.7 -1.5 14.2 215 84 B A H ><>S+ 0 0 0 -4,-2.4 5,-2.8 1,-0.2 3,-0.8 0.938 108.1 51.4 -56.5 -48.1 -8.4 -2.0 12.2 216 85 B R H ><5S+ 0 0 116 -4,-2.0 3,-1.4 1,-0.3 -1,-0.2 0.889 104.2 57.9 -58.7 -40.6 -9.5 -5.4 10.9 217 86 B S H 3<5S+ 0 0 79 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.791 112.6 39.8 -59.1 -32.1 -12.8 -4.0 9.7 218 87 B Q T <<5S- 0 0 64 -4,-1.1 -1,-0.3 -3,-0.8 -2,-0.2 0.303 117.0-112.3 -99.6 8.5 -10.9 -1.5 7.5 219 88 B H T < 5 + 0 0 178 -3,-1.4 2,-0.4 -4,-0.4 -3,-0.2 0.822 68.7 146.2 59.8 35.1 -8.2 -4.0 6.5 220 89 B I < - 0 0 8 -5,-2.8 -1,-0.3 -6,-0.2 -2,-0.1 -0.873 64.5 -94.5 -96.8 132.1 -5.5 -2.1 8.5 221 90 B D > - 0 0 61 -2,-0.4 4,-1.9 1,-0.2 5,-0.1 -0.241 35.5-157.8 -46.8 110.3 -2.8 -4.3 10.1 222 91 B P H > S+ 0 0 21 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.821 88.0 56.1 -66.1 -32.2 -4.2 -4.9 13.7 223 92 B D H > S+ 0 0 117 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.895 108.6 48.1 -67.7 -38.2 -0.8 -5.7 15.2 224 93 B Y H > S+ 0 0 12 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.942 113.6 47.8 -62.6 -47.6 0.6 -2.4 14.0 225 94 B V H X S+ 0 0 0 -4,-1.9 4,-2.7 1,-0.2 5,-0.3 0.929 110.0 51.5 -62.7 -44.5 -2.4 -0.6 15.4 226 95 B T H X S+ 0 0 50 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.892 111.0 48.7 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