==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 01-JUN-11 3S9I . COMPND 2 MOLECULE: MALATE SYNTHASE G; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR I.V.KRIEGER,Q.SUN,J.C.SACCHETTINI,MYCOBACTERIUM TUBERCULOSIS . 714 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27532.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 512 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 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 . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 40 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 255 35.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 1.5 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 4 1 1 2 1 2 1 2 0 2 0 0 4 0 2 1 0 0 0 0 0 1 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 0 3 1 0 4 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 . 5 1 3 4 2 1 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 . 1 1 1 0 0 1 0 1 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 T 0 0 166 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 19.1 42.1 74.6 26.9 2 3 A D + 0 0 127 1,-0.2 11,-2.3 10,-0.1 2,-0.3 0.685 360.0 116.5 51.1 31.0 38.7 75.7 28.5 3 4 A R E -A 12 0A 70 9,-0.2 2,-0.4 10,-0.1 9,-0.2 -0.908 56.0-140.7-128.0 154.4 40.0 79.3 29.3 4 5 A V E -A 11 0A 28 7,-2.3 7,-2.8 -2,-0.3 2,-0.5 -0.963 19.1-133.5-115.7 129.1 39.1 82.8 28.3 5 6 A S E +A 10 0A 83 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.666 30.4 164.8 -87.4 124.4 41.8 85.5 27.6 6 7 A V E > -A 9 0A 23 3,-2.4 3,-2.8 -2,-0.5 2,-0.1 -0.914 68.1 -59.0-135.8 104.9 41.3 88.9 29.2 7 8 A G T 3 S- 0 0 55 -2,-0.4 -1,-0.1 1,-0.3 29,-0.1 -0.340 122.1 -14.4 58.4-123.4 44.5 90.9 29.1 8 9 A N T 3 S+ 0 0 79 -3,-0.1 336,-1.2 -2,-0.1 2,-0.3 0.413 122.1 95.6 -88.4 3.5 47.2 89.0 31.1 9 10 A L E < -AB 6 343A 4 -3,-2.8 -3,-2.4 334,-0.2 2,-0.5 -0.699 55.8-160.0-102.2 151.7 44.5 86.7 32.6 10 11 A R E -AB 5 342A 76 332,-2.7 332,-2.1 -2,-0.3 2,-0.4 -0.941 22.0-160.7-128.2 100.5 43.2 83.2 31.5 11 12 A I E -AB 4 341A 0 -7,-2.8 -7,-2.3 -2,-0.5 330,-0.2 -0.740 24.7-110.5 -91.7 130.0 39.8 82.7 33.1 12 13 A A E >> -A 3 0A 12 328,-2.8 4,-2.4 -2,-0.4 3,-0.8 -0.311 29.8-128.7 -55.2 130.3 38.1 79.3 33.6 13 14 A R H 3> S+ 0 0 137 -11,-2.3 4,-3.0 1,-0.2 5,-0.3 0.870 106.5 59.0 -54.5 -41.0 35.2 79.2 31.1 14 15 A V H 3> S+ 0 0 66 -12,-0.3 4,-1.9 1,-0.2 -1,-0.2 0.874 111.5 41.5 -57.7 -36.9 32.7 78.1 33.8 15 16 A L H <> S+ 0 0 1 -3,-0.8 4,-2.6 2,-0.2 -2,-0.2 0.900 113.4 51.8 -76.8 -43.4 33.6 81.3 35.9 16 17 A Y H X S+ 0 0 50 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.939 114.4 44.0 -57.0 -49.6 33.7 83.6 32.8 17 18 A D H X S+ 0 0 49 -4,-3.0 4,-3.4 2,-0.2 5,-0.4 0.909 112.1 52.3 -62.8 -46.5 30.1 82.4 31.8 18 19 A F H X>S+ 0 0 2 -4,-1.9 4,-2.4 -5,-0.3 5,-1.7 0.941 112.0 46.1 -55.0 -50.2 28.8 82.5 35.3 19 20 A V H <>S+ 0 0 0 -4,-2.6 5,-2.9 3,-0.2 -2,-0.2 0.945 119.5 39.8 -60.8 -48.0 29.9 86.2 35.7 20 21 A N H <5S+ 0 0 33 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.880 125.3 34.0 -68.5 -44.0 28.5 87.2 32.3 21 22 A N H <5S+ 0 0 112 -4,-3.4 -3,-0.2 -5,-0.2 -2,-0.2 0.746 135.4 14.5 -84.7 -27.2 25.3 85.3 32.3 22 23 A E T <5S+ 0 0 64 -4,-2.4 -3,-0.2 -5,-0.4 -2,-0.1 0.769 125.3 38.8-118.8 -47.8 24.3 85.4 36.0 23 24 A A T XS+ 0 0 5 -5,-2.9 3,-2.2 -6,-0.3 5,-0.6 0.902 86.1 93.4 -72.0 -42.3 26.6 91.0 35.8 25 26 A P T 3 5S+ 0 0 69 0, 0.0 -4,-0.0 0, 0.0 -5,-0.0 -0.306 94.0 22.4 -57.2 127.9 23.0 91.3 34.4 26 27 A G T 3 5S+ 0 0 37 3,-0.1 -2,-0.1 -2,-0.0 -3,-0.0 0.318 103.0 85.1 98.6 -7.0 21.0 93.7 36.5 27 28 A T T < 5S- 0 0 16 -3,-2.2 3,-0.1 2,-0.2 -3,-0.1 0.467 89.9-132.2 -96.9 -10.8 24.0 95.6 38.0 28 29 A D T 5 + 0 0 160 -4,-0.3 2,-0.5 1,-0.2 -4,-0.1 0.671 59.9 141.0 61.4 22.0 24.3 98.0 35.0 29 30 A I < - 0 0 23 -5,-0.6 -1,-0.2 3,-0.0 -2,-0.2 -0.841 58.1-120.0 -94.5 128.8 28.1 97.2 34.9 30 31 A D > - 0 0 87 -2,-0.5 4,-2.3 1,-0.1 3,-0.3 -0.537 16.0-140.1 -68.0 121.2 29.5 96.9 31.4 31 32 A P H > S+ 0 0 53 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.874 100.9 50.7 -54.2 -40.0 31.0 93.3 31.0 32 33 A D H > S+ 0 0 123 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.897 112.6 46.4 -65.7 -38.2 34.1 94.5 29.1 33 34 A S H > S+ 0 0 69 -3,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.829 110.5 54.4 -70.3 -36.2 34.8 97.2 31.7 34 35 A F H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.974 111.4 43.3 -61.6 -54.5 34.3 94.7 34.5 35 36 A W H X S+ 0 0 5 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.834 112.8 51.4 -62.4 -34.5 36.9 92.2 33.1 36 37 A A H X S+ 0 0 57 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.840 110.3 51.9 -69.6 -32.0 39.4 95.0 32.2 37 38 A G H X S+ 0 0 11 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.883 107.9 50.5 -69.1 -40.1 39.0 96.1 35.9 38 39 A V H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.931 111.6 48.4 -61.1 -49.4 39.7 92.5 37.1 39 40 A D H X S+ 0 0 40 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.917 114.1 46.2 -57.5 -46.2 42.9 92.4 35.0 40 41 A K H X S+ 0 0 120 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.888 113.6 47.0 -66.5 -43.3 44.0 95.8 36.3 41 42 A V H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.944 114.0 48.2 -65.3 -47.0 43.3 95.1 40.0 42 43 A V H X S+ 0 0 9 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.948 115.0 44.8 -58.1 -53.0 45.1 91.7 39.8 43 44 A A H < S+ 0 0 60 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.926 118.3 43.8 -57.2 -47.5 48.1 93.1 38.0 44 45 A D H < S+ 0 0 67 -4,-2.6 4,-0.3 1,-0.2 -1,-0.2 0.805 122.2 33.4 -69.5 -38.6 48.4 96.2 40.4 45 46 A L H X S+ 0 0 14 -4,-2.7 4,-2.1 -5,-0.2 3,-0.2 0.663 94.0 83.8 -97.4 -20.9 47.8 94.4 43.8 46 47 A T H X S+ 0 0 45 -4,-2.1 4,-2.5 -5,-0.3 5,-0.2 0.886 90.1 53.7 -51.6 -44.7 49.4 91.0 43.3 47 48 A P H > S+ 0 0 85 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.907 111.1 43.9 -59.4 -45.7 53.0 92.3 44.1 48 49 A Q H > S+ 0 0 97 -4,-0.3 4,-2.1 2,-0.2 -2,-0.2 0.863 112.5 53.5 -66.3 -37.0 52.0 93.9 47.5 49 50 A N H X S+ 0 0 0 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.917 112.2 44.5 -61.3 -45.7 49.9 90.7 48.4 50 51 A Q H X S+ 0 0 85 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.904 110.9 54.6 -63.7 -42.5 53.1 88.6 47.7 51 52 A A H X S+ 0 0 46 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.882 108.0 49.5 -57.7 -41.3 55.3 91.0 49.7 52 53 A L H X S+ 0 0 15 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.903 110.6 48.9 -67.7 -41.1 53.0 90.7 52.7 53 54 A L H X S+ 0 0 13 -4,-1.7 4,-1.7 1,-0.2 -2,-0.2 0.897 111.6 50.4 -65.8 -39.1 53.1 86.8 52.5 54 55 A N H X S+ 0 0 83 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.877 107.0 54.5 -63.0 -38.0 56.9 87.0 52.3 55 56 A A H X S+ 0 0 38 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.867 105.9 52.8 -65.2 -37.2 57.0 89.3 55.4 56 57 A R H X S+ 0 0 6 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.927 111.1 46.4 -59.6 -51.0 55.0 86.7 57.4 57 58 A D H X S+ 0 0 83 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.884 112.9 50.0 -59.4 -43.2 57.6 84.0 56.4 58 59 A E H X S+ 0 0 131 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.856 111.0 47.7 -63.2 -44.5 60.6 86.3 57.3 59 60 A L H X S+ 0 0 16 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.917 112.3 50.4 -66.7 -38.8 59.2 87.2 60.7 60 61 A Q H X S+ 0 0 16 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.856 108.4 51.4 -66.0 -39.7 58.5 83.5 61.5 61 62 A A H X S+ 0 0 33 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.897 111.1 49.4 -63.4 -40.0 62.0 82.5 60.5 62 63 A Q H X S+ 0 0 67 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.909 113.3 45.2 -64.8 -44.2 63.4 85.2 62.8 63 64 A I H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.915 111.7 52.5 -66.1 -46.3 61.2 84.1 65.8 64 65 A D H X S+ 0 0 35 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.920 112.6 45.4 -52.8 -49.5 62.1 80.4 65.2 65 66 A K H X S+ 0 0 115 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.901 109.4 55.6 -62.8 -44.1 65.8 81.2 65.2 66 67 A W H < S+ 0 0 43 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.894 109.2 47.2 -56.7 -44.1 65.4 83.4 68.3 67 68 A H H >< S+ 0 0 12 -4,-2.4 3,-1.2 1,-0.2 -1,-0.2 0.860 111.3 49.8 -67.9 -36.6 63.8 80.5 70.2 68 69 A R H 3< S+ 0 0 125 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.758 106.5 57.7 -69.8 -27.9 66.5 78.0 69.1 69 70 A R T 3< S+ 0 0 214 -4,-1.8 2,-0.4 -5,-0.1 -1,-0.2 0.231 83.1 111.3 -85.7 11.3 69.2 80.5 70.3 70 71 A R < + 0 0 64 -3,-1.2 5,-0.0 1,-0.2 -3,-0.0 -0.769 39.3 178.4 -91.5 128.4 67.7 80.5 73.9 71 72 A V + 0 0 128 -2,-0.4 -1,-0.2 0, 0.0 -4,-0.0 0.859 51.7 110.5 -89.6 -45.9 69.9 78.9 76.6 72 73 A I - 0 0 68 2,-0.1 3,-0.1 1,-0.1 -2,-0.0 -0.071 59.4-153.1 -51.1 145.0 67.3 79.8 79.3 73 74 A E S S+ 0 0 153 1,-0.1 2,-0.5 2,-0.0 -1,-0.1 0.855 87.6 34.0 89.8-150.5 65.2 78.2 81.2 74 75 A P S S- 0 0 113 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 -0.632 98.6-108.6 -75.5 122.4 62.3 80.7 82.0 75 76 A I - 0 0 54 -2,-0.5 2,-1.0 1,-0.1 3,-0.1 -0.209 25.2-123.5 -47.5 128.6 61.8 82.9 78.9 76 77 A D > - 0 0 75 1,-0.2 4,-2.4 2,-0.1 -1,-0.1 -0.731 25.9-168.3 -78.5 100.6 63.1 86.5 79.5 77 78 A M H > S+ 0 0 45 -2,-1.0 4,-2.9 2,-0.2 5,-0.2 0.865 83.1 54.6 -60.9 -42.1 59.9 88.5 78.6 78 79 A D H > S+ 0 0 127 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.903 113.0 42.9 -59.4 -44.2 61.6 91.9 78.5 79 80 A A H > S+ 0 0 35 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.889 114.0 51.8 -69.2 -41.2 64.2 90.6 75.9 80 81 A Y H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.947 111.5 46.4 -60.0 -48.5 61.4 88.8 74.0 81 82 A R H X S+ 0 0 104 -4,-2.9 4,-1.5 1,-0.2 -1,-0.2 0.840 112.8 50.3 -61.7 -38.2 59.3 92.0 73.8 82 83 A Q H X S+ 0 0 135 -4,-1.7 4,-2.0 -5,-0.2 -1,-0.2 0.884 111.1 49.2 -69.2 -39.4 62.4 94.1 72.8 83 84 A F H X S+ 0 0 41 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.897 110.1 49.8 -64.5 -47.7 63.3 91.5 70.0 84 85 A L H <>S+ 0 0 0 -4,-2.4 5,-1.9 1,-0.2 6,-1.6 0.839 112.3 49.2 -62.8 -32.7 59.6 91.5 68.6 85 86 A T H ><5S+ 0 0 62 -4,-1.5 3,-0.7 4,-0.2 -2,-0.2 0.890 110.0 50.6 -72.3 -41.6 59.7 95.4 68.5 86 87 A E H 3<5S+ 0 0 159 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.904 110.5 48.9 -64.7 -41.4 63.1 95.5 66.7 87 88 A I T 3<5S- 0 0 30 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.527 116.4-113.2 -76.9 -7.4 62.0 93.0 64.0 88 89 A G T < 5S+ 0 0 28 -3,-0.7 -3,-0.2 -4,-0.4 3,-0.1 0.603 87.7 114.6 86.4 14.5 58.7 95.0 63.4 89 90 A Y S > - 0 0 13 -2,-0.3 4,-1.9 1,-0.1 3,-1.7 -0.297 24.6-116.1 -67.0 150.9 22.5 98.7 59.5 106 107 A A H 3>>S+ 0 0 55 1,-0.3 4,-2.3 2,-0.2 5,-2.2 0.813 111.8 70.1 -58.1 -30.1 20.9 98.8 63.0 107 108 A E H 345S+ 0 0 23 3,-0.2 -1,-0.3 1,-0.2 6,-0.1 0.752 111.6 31.8 -57.1 -26.4 21.6 94.9 63.3 108 109 A I H <45S+ 0 0 2 -3,-1.7 -2,-0.2 2,-0.1 -1,-0.2 0.859 123.0 41.4 -98.8 -49.4 25.3 95.8 63.5 109 110 A T H <5S+ 0 0 29 -4,-1.9 388,-0.5 389,-0.1 390,-0.3 0.784 134.4 5.6 -72.2 -30.8 25.5 99.2 65.2 110 111 A T T <5S+ 0 0 106 -4,-2.3 2,-0.3 -5,-0.2 -3,-0.2 0.767 98.8 87.9-125.2 -43.4 22.9 98.6 67.9 111 112 A T < - 0 0 25 -5,-2.2 2,-0.5 386,-0.1 124,-0.1 -0.583 55.1-153.8 -74.4 125.7 21.3 95.2 68.2 112 113 A A + 0 0 16 122,-0.5 417,-0.2 -2,-0.3 416,-0.1 -0.870 43.4 112.6 -96.3 127.8 23.1 92.7 70.5 113 114 A G - 0 0 3 415,-2.1 417,-0.4 -2,-0.5 151,-0.1 -0.981 63.7 -50.1 179.9 170.9 22.4 89.1 69.5 114 115 A P - 0 0 0 0, 0.0 151,-1.3 0, 0.0 152,-1.0 -0.166 39.2-151.5 -59.2 152.1 23.6 85.8 68.0 115 116 A Q E -de 266 531B 0 415,-2.3 417,-1.8 149,-0.2 2,-0.3 -0.996 11.4-149.6-126.8 122.0 25.6 85.7 64.7 116 117 A L E -de 267 532B 1 150,-2.0 152,-3.1 -2,-0.4 2,-0.5 -0.749 4.5-158.1 -97.3 136.4 25.2 82.5 62.7 117 118 A V E +d 268 0B 14 415,-1.6 152,-0.2 -2,-0.3 -2,-0.0 -0.970 18.2 172.4-115.7 128.8 28.0 81.1 60.4 118 119 A V E -d 269 0B 12 150,-2.4 152,-2.9 -2,-0.5 2,-0.3 -0.994 38.7-105.6-138.3 141.3 27.1 78.7 57.5 119 120 A P E > -d 270 0B 23 0, 0.0 3,-1.4 0, 0.0 7,-0.3 -0.494 25.5-148.0 -66.6 125.6 29.0 77.1 54.5 120 121 A V T 3 S+ 0 0 0 150,-2.3 151,-0.1 -2,-0.3 6,-0.1 0.705 90.9 69.9 -68.4 -19.1 27.8 79.0 51.4 121 122 A L T 3 S+ 0 0 46 149,-0.4 2,-0.8 1,-0.1 -1,-0.3 0.637 85.5 75.0 -74.1 -13.1 28.2 75.8 49.3 122 123 A N <> - 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0 0 72 -2,-0.5 4,-2.5 1,-0.2 3,-0.2 -0.730 20.6-176.4 -92.5 88.3 22.1 93.9 79.1 550 560 A V H > S+ 0 0 6 -2,-1.3 4,-2.9 -5,-0.3 5,-0.2 0.889 80.0 55.6 -56.3 -42.3 25.2 94.1 76.8 551 561 A A H > S+ 0 0 66 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.923 111.3 45.3 -59.0 -40.6 24.8 97.9 76.2 552 562 A A H > S+ 0 0 52 -3,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.924 112.2 51.7 -67.4 -43.2 25.0 98.3 80.1 553 563 A V H X S+ 0 0 40 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.938 110.2 49.3 -57.0 -48.1 28.0 95.9 80.4 554 564 A Q H X S+ 0 0 15 -4,-2.9 4,-0.8 1,-0.2 3,-0.4 0.878 107.7 53.1 -60.8 -40.7 29.9 97.8 77.6 555 565 A Q H >< S+ 0 0 150 -4,-1.8 3,-0.7 1,-0.2 -1,-0.2 0.885 109.2 50.2 -61.7 -40.0 29.3 101.2 79.3 556 566 A G H 3< S+ 0 0 50 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.696 107.5 53.9 -70.3 -22.9 30.7 99.8 82.6 557 567 A L H >< S+ 0 0 25 -4,-1.2 3,-1.9 -3,-0.4 -1,-0.2 0.602 80.6 130.3 -87.9 -11.6 33.8 98.5 80.7 558 568 A A T << S+ 0 0 63 -4,-0.8 3,-0.1 -3,-0.7 -70,-0.1 -0.082 76.8 2.7 -48.0 130.9 34.6 101.9 79.2 559 569 A G T 3 S+ 0 0 86 1,-0.2 -1,-0.2 -71,-0.2 2,-0.2 0.374 93.8 134.6 73.3 -1.2 38.2 103.1 79.7 560 570 A K < - 0 0 113 -3,-1.9 2,-0.5 -72,-0.0 -1,-0.2 -0.552 40.8-161.0 -79.5 145.4 39.5 99.9 81.4 561 571 A R + 0 0 154 -2,-0.2 -76,-0.1 1,-0.1 -3,-0.0 -0.864 22.0 162.9-127.0 89.7 42.8 98.3 80.3 562 572 A R + 0 0 76 -2,-0.5 2,-0.4 -78,-0.2 -77,-0.1 0.458 55.8 58.4 -90.6 -7.4 42.5 94.7 81.6 563 573 A A - 0 0 1 -79,-0.1 2,-0.2 -78,-0.1 -1,-0.1 -0.991 64.5-156.0-128.4 135.4 45.3 93.1 79.5 564 574 A T > - 0 0 68 -2,-0.4 4,-2.1 1,-0.1 3,-0.3 -0.670 32.1-113.2 -99.8 163.6 49.0 93.9 79.3 565 575 A I H > S+ 0 0 30 -2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.877 117.4 58.4 -60.8 -35.7 51.3 93.2 76.4 566 576 A E H 4 S+ 0 0 58 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.867 107.1 46.6 -63.0 -37.6 53.2 90.7 78.7 567 577 A Q H >4 S+ 0 0 87 -3,-0.3 3,-1.4 2,-0.2 -1,-0.2 0.932 110.3 52.3 -70.9 -41.0 50.1 88.7 79.3 568 578 A L H 3< S+ 0 0 3 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.871 111.8 48.8 -59.7 -35.7 49.2 88.7 75.6 569 579 A L T 3< S+ 0 0 0 -4,-2.0 2,-0.7 -5,-0.1 -1,-0.3 0.409 76.4 124.2 -86.1 0.4 52.8 87.4 74.9 570 580 A T < - 0 0 53 -3,-1.4 -92,-0.4 -4,-0.3 -3,-0.0 -0.487 58.6-139.4 -68.1 106.3 52.7 84.5 77.6 571 581 A I - 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0 0 74 -2,-0.3 4,-1.7 -3,-0.1 5,-0.1 -0.593 29.8-109.4-104.4 169.9 57.9 59.6 68.2 645 655 A S H > S+ 0 0 83 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.800 121.4 57.6 -69.6 -26.1 57.0 59.2 64.4 646 656 A A H > S+ 0 0 64 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.887 103.9 52.6 -68.6 -38.5 56.1 55.6 65.2 647 657 A D H > S+ 0 0 74 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.929 110.3 47.8 -61.1 -47.8 53.5 56.9 67.8 648 658 A V H X S+ 0 0 2 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.955 114.5 45.2 -58.6 -53.7 51.9 59.3 65.2 649 659 A R H X S+ 0 0 62 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.921 113.7 49.1 -58.3 -47.7 51.7 56.5 62.5 650 660 A A H X S+ 0 0 43 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.896 112.5 48.2 -61.6 -41.2 50.3 53.9 64.9 651 661 A S H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.963 111.6 49.3 -67.1 -45.0 47.6 56.4 66.2 652 662 A L H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.916 114.2 45.9 -57.5 -44.2 46.6 57.4 62.6 653 663 A E H < S+ 0 0 71 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.794 113.7 49.0 -68.7 -32.9 46.3 53.7 61.6 654 664 A R H < S+ 0 0 118 -4,-2.0 4,-0.5 -3,-0.2 -1,-0.2 0.844 116.2 41.7 -71.4 -41.9 44.4 52.8 64.8 655 665 A M H X S+ 0 0 8 -4,-2.7 4,-1.8 -5,-0.2 3,-0.5 0.794 98.9 75.4 -80.2 -28.0 41.9 55.7 64.4 656 666 A A H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.3 3,-0.4 0.901 96.1 46.5 -53.0 -48.5 41.4 55.3 60.6 657 667 A P H > S+ 0 0 41 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.828 110.9 54.7 -64.6 -28.6 39.1 52.1 60.9 658 668 A L H > S+ 0 0 61 -4,-0.5 4,-1.8 -3,-0.5 -2,-0.2 0.854 110.0 45.0 -70.4 -34.5 37.1 53.9 63.6 659 669 A V H X S+ 0 0 0 -4,-1.8 4,-1.6 -3,-0.4 -1,-0.2 0.901 110.8 54.2 -71.8 -42.8 36.5 56.9 61.2 660 670 A D H X S+ 0 0 18 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.890 110.2 47.9 -56.4 -42.0 35.6 54.4 58.4 661 671 A R H < S+ 0 0 174 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.909 107.6 54.3 -66.3 -44.3 33.0 52.9 60.8 662 672 A Q H < S+ 0 0 79 -4,-1.8 -1,-0.2 1,-0.1 -2,-0.2 0.782 118.3 37.7 -61.3 -29.1 31.5 56.3 61.7 663 673 A N H < 0 0 29 -4,-1.6 -2,-0.2 -3,-0.1 -3,-0.1 0.962 360.0 360.0 -87.1 -75.5 31.0 57.0 58.0 664 674 A A < 0 0 74 -4,-1.9 6,-0.1 -5,-0.1 -4,-0.0 0.250 360.0 360.0-131.3 360.0 30.0 53.8 56.2 665 ! 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 0.0 666 676 A D 0 0 104 0, 0.0 -2,-0.1 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0-115.5 27.6 56.1 54.0 667 677 A V + 0 0 141 3,-0.0 -3,-0.0 -3,-0.0 -4,-0.0 0.346 360.0 36.9-154.7 -49.9 27.3 55.9 50.2 668 678 A A S S+ 0 0 62 2,-0.0 2,-0.2 -63,-0.0 -4,-0.0 0.411 93.9 118.9 -89.7 -2.6 30.0 58.2 48.5 669 679 A Y - 0 0 18 -6,-0.1 -68,-0.0 -9,-0.0 -69,-0.0 -0.494 48.9-162.6 -73.2 131.8 32.4 57.2 51.3 670 680 A R - 0 0 161 -2,-0.2 -66,-0.1 -70,-0.1 -2,-0.0 -0.976 26.4-121.9-111.5 113.9 35.7 55.3 50.4 671 681 A P - 0 0 89 0, 0.0 4,-0.1 0, 0.0 -15,-0.0 -0.226 11.6-153.1 -60.0 147.5 37.3 53.5 53.4 672 682 A M + 0 0 4 -16,-0.3 6,-0.2 2,-0.1 7,-0.1 0.897 57.6 104.5 -84.1 -48.3 40.9 54.5 54.4 673 683 A A S S+ 0 0 25 1,-0.2 2,-0.0 -17,-0.2 -20,-0.0 -0.551 74.4 12.5 -80.1 143.0 41.9 51.2 56.1 674 684 A P S S+ 0 0 101 0, 0.0 2,-2.0 0, 0.0 -1,-0.2 -0.991 121.8 51.2 -93.3 -20.9 43.7 48.8 55.2 675 685 A N > + 0 0 106 1,-0.2 3,-1.6 -4,-0.1 4,-0.4 -0.457 65.5 164.6 -79.1 66.7 45.5 50.2 52.1 676 686 A F G > + 0 0 26 -2,-2.0 3,-1.3 1,-0.3 7,-0.3 0.837 69.9 53.9 -52.6 -44.3 46.7 53.4 53.9 677 687 A D G 3 S+ 0 0 105 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.580 106.5 53.5 -73.9 -6.8 49.3 54.4 51.3 678 688 A D G < S+ 0 0 133 -3,-1.6 2,-0.7 -6,-0.2 -1,-0.3 0.440 89.7 92.3-100.5 -7.1 46.6 54.1 48.5 679 689 A S <> - 0 0 12 -3,-1.3 4,-2.1 -4,-0.4 5,-0.2 -0.827 57.1-165.5 -94.3 111.2 44.2 56.6 50.4 680 690 A I H > S+ 0 0 23 -2,-0.7 4,-2.1 1,-0.2 -1,-0.2 0.897 92.9 53.4 -60.0 -38.7 44.8 60.2 49.3 681 691 A A H > S+ 0 0 1 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.919 108.9 47.6 -63.5 -43.2 42.7 61.3 52.5 682 692 A F H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.906 113.0 48.4 -63.8 -44.5 44.9 59.2 54.8 683 693 A L H X S+ 0 0 34 -4,-2.1 4,-2.4 -7,-0.3 -1,-0.2 0.805 109.4 53.3 -65.7 -32.0 48.1 60.7 53.2 684 694 A A H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.940 110.0 47.4 -65.9 -48.9 46.6 64.2 53.5 685 695 A A H X S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.2 -2,-0.2 0.933 114.2 47.8 -56.4 -47.4 46.0 63.7 57.3 686 696 A Q H X S+ 0 0 36 -4,-2.5 4,-2.8 1,-0.2 3,-0.5 0.926 111.2 50.4 -60.5 -46.1 49.6 62.3 57.7 687 697 A E H X S+ 0 0 33 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.840 102.8 60.2 -61.7 -39.8 51.1 65.2 55.7 688 698 A L H < S+ 0 0 2 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.879 115.6 34.7 -58.7 -35.0 49.3 67.8 57.9 689 699 A I H >< S+ 0 0 2 -4,-1.3 3,-0.7 -3,-0.5 4,-0.4 0.964 122.0 42.5 -82.4 -57.2 51.1 66.4 60.9 690 700 A L H 3< S+ 0 0 84 -4,-2.8 -3,-0.2 1,-0.2 -2,-0.2 0.729 127.0 33.2 -66.8 -26.0 54.5 65.4 59.5 691 701 A S T >< S+ 0 0 41 -4,-2.5 3,-1.8 -5,-0.3 4,-0.5 0.377 89.8 107.9-106.7 4.2 54.8 68.6 57.4 692 702 A G G X S+ 0 0 0 -3,-0.7 3,-1.4 1,-0.3 6,-0.2 0.836 73.7 53.8 -47.3 -49.3 52.9 70.8 59.9 693 703 A A G 3 S+ 0 0 28 -4,-0.4 -1,-0.3 1,-0.2 4,-0.1 0.730 109.6 50.6 -62.2 -19.7 56.0 72.7 61.2 694 704 A Q G < S+ 0 0 160 -3,-1.8 -1,-0.2 2,-0.1 -2,-0.2 0.453 83.6 104.3 -99.9 -0.3 56.8 73.7 57.6 695 705 A Q S X S- 0 0 25 -3,-1.4 3,-2.3 -4,-0.5 2,-0.1 -0.613 89.4 -96.1 -81.1 137.5 53.3 75.0 56.6 696 706 A P G > S- 0 0 35 0, 0.0 3,-2.6 0, 0.0 -1,-0.1 -0.420 103.8 -17.5 -60.3 120.5 53.2 78.9 56.4 697 707 A N G 3 S- 0 0 9 1,-0.3 -238,-0.2 -2,-0.1 -237,-0.1 0.684 120.0 -72.2 53.9 22.6 51.8 80.0 59.8 698 708 A G G < S+ 0 0 1 -3,-2.3 -1,-0.3 1,-0.2 -66,-0.1 0.642 83.1 169.5 70.7 14.9 50.6 76.4 60.2 699 709 A Y < - 0 0 2 -3,-2.6 4,-0.3 1,-0.1 -1,-0.2 -0.333 28.3-156.5 -62.7 139.7 47.9 76.9 57.5 700 710 A T S > S+ 0 0 1 1,-0.1 4,-2.6 2,-0.1 5,-0.2 0.591 73.7 84.8 -91.1 -19.6 46.1 73.7 56.3 701 711 A E H > S+ 0 0 10 2,-0.2 4,-3.3 1,-0.2 5,-0.4 0.869 81.2 58.6 -57.4 -46.6 44.9 75.0 52.9 702 712 A P H > S+ 0 0 25 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.950 116.2 36.2 -50.6 -49.3 48.1 74.3 50.9 703 713 A I H > S+ 0 0 0 -4,-0.3 4,-2.7 1,-0.2 5,-0.2 0.916 118.6 49.0 -67.7 -48.6 47.9 70.6 51.7 704 714 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.908 113.9 45.9 -59.5 -45.6 44.1 70.3 51.7 705 715 A H H X S+ 0 0 13 -4,-3.3 4,-2.6 2,-0.2 5,-0.2 0.941 114.1 48.4 -62.9 -45.9 43.8 72.0 48.3 706 716 A R H X S+ 0 0 120 -4,-2.1 4,-2.1 -5,-0.4 -2,-0.2 0.936 115.8 43.9 -59.8 -47.7 46.6 70.0 46.8 707 717 A R H X S+ 0 0 42 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.860 113.6 49.1 -68.7 -38.0 45.1 66.6 48.1 708 718 A R H X S+ 0 0 29 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.897 111.3 50.4 -67.0 -39.6 41.5 67.4 47.1 709 719 A R H X S+ 0 0 92 -4,-2.6 4,-1.7 2,-0.2 -2,-0.2 0.909 111.1 49.7 -63.4 -39.0 42.8 68.4 43.6 710 720 A E H X S+ 0 0 66 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.889 109.9 51.1 -64.4 -42.5 44.7 65.0 43.4 711 721 A F H X S+ 0 0 27 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.926 110.6 47.4 -62.2 -47.2 41.5 63.1 44.5 712 722 A K H X S+ 0 0 51 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.834 110.6 53.2 -62.0 -37.0 39.3 64.8 41.8 713 723 A A H X S+ 0 0 37 -4,-1.7 4,-1.5 2,-0.2 -1,-0.2 0.896 110.1 46.7 -64.0 -44.1 42.0 64.1 39.1 714 724 A R H < S+ 0 0 111 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.888 112.9 49.5 -66.0 -39.8 42.1 60.3 40.1 715 725 A A H < S+ 0 0 77 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.812 108.9 53.7 -67.3 -31.9 38.2 60.2 40.0 716 726 A A H < 0 0 89 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.837 360.0 360.0 -71.0 -35.5 38.2 61.9 36.6 717 727 A E < 0 0 172 -4,-1.5 -1,-0.2 -5,-0.1 -2,-0.2 0.535 360.0 360.0 -90.9 360.0 40.6 59.3 35.0