==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 18-SEP-02 1MRN . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.HAOUZ,V.VANHEUSDEN,H.MUNIER-LEHMANN,M.FROEYEN,P.HERDEWIJN, . 208 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9671.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 155 74.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 10.1 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 . 13 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 89 42.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 3.8 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 1 0 0 1 0 0 3 1 0 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 3 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 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 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 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A M 0 0 53 0, 0.0 90,-1.8 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 137.9 42.3 8.7 22.9 2 2 A L E +a 91 0A 4 88,-0.2 133,-1.8 130,-0.2 132,-1.8 -0.912 360.0 178.6-111.2 113.8 39.4 8.4 20.5 3 3 A I E -ab 92 135A 0 88,-3.1 90,-1.9 -2,-0.6 2,-0.4 -0.896 9.3-164.0-114.1 141.0 36.5 10.8 21.0 4 4 A A E -ab 93 136A 0 131,-2.1 133,-2.2 -2,-0.4 2,-0.5 -0.991 10.2-146.9-126.0 130.0 33.4 11.0 18.9 5 5 A I E -ab 94 137A 0 88,-4.3 90,-2.1 -2,-0.4 2,-0.3 -0.841 24.9-174.9 -98.0 130.6 31.0 14.0 18.9 6 6 A E E + b 0 138A 0 131,-3.1 133,-1.9 -2,-0.5 2,-0.2 -0.801 17.8 109.4-123.0 165.0 27.4 13.0 18.4 7 7 A G - 0 0 1 -2,-0.3 4,-0.1 131,-0.2 3,-0.1 -0.680 57.6 -63.1 147.2 158.8 24.0 14.7 17.9 8 8 A V S > S- 0 0 10 131,-0.2 3,-1.1 -2,-0.2 5,-0.3 0.087 70.7 -70.2 -58.3 174.5 21.1 15.6 15.6 9 9 A D T 3 S+ 0 0 21 1,-0.2 141,-0.3 2,-0.1 -1,-0.2 -0.474 119.4 16.1 -73.8 138.5 21.5 17.8 12.5 10 10 A G T 3 S+ 0 0 3 -2,-0.2 139,-0.3 139,-0.2 -1,-0.2 0.765 86.9 126.1 72.3 24.7 22.2 21.5 13.2 11 11 A A S < S- 0 0 4 -3,-1.1 -2,-0.1 -4,-0.1 -3,-0.1 0.748 82.8-104.8 -84.8 -26.6 23.2 20.7 16.8 12 12 A G S > S+ 0 0 8 -4,-0.2 4,-2.8 -5,-0.1 5,-0.2 0.591 74.7 136.6 110.9 16.3 26.6 22.4 16.6 13 13 A K H > + 0 0 14 -5,-0.3 4,-3.4 2,-0.2 5,-0.3 0.965 69.7 55.4 -58.2 -57.3 28.9 19.4 16.4 14 14 A R H > S+ 0 0 122 1,-0.2 4,-0.5 2,-0.2 -1,-0.2 0.867 115.1 40.9 -43.5 -45.5 31.1 20.8 13.6 15 15 A T H >> S+ 0 0 36 2,-0.2 4,-2.8 1,-0.2 3,-1.1 0.915 112.2 52.2 -72.4 -46.2 31.8 23.9 15.8 16 16 A L H 3X S+ 0 0 10 -4,-2.8 4,-2.4 1,-0.3 5,-0.4 0.919 106.3 56.4 -56.3 -41.2 32.1 22.0 19.1 17 17 A V H 3X S+ 0 0 13 -4,-3.4 4,-1.1 -5,-0.2 -1,-0.3 0.792 110.8 46.0 -59.5 -26.0 34.6 19.9 17.3 18 18 A E H <>S+ 0 0 3 -4,-1.8 3,-1.4 1,-0.2 5,-1.0 0.856 107.6 59.0 -75.8 -35.5 43.2 20.3 23.9 25 25 A R H ><5S+ 0 0 146 -4,-0.6 3,-1.1 1,-0.3 -2,-0.2 0.775 94.8 63.4 -64.2 -25.2 45.8 22.1 21.9 26 26 A A T 3<5S+ 0 0 90 -4,-1.1 -1,-0.3 1,-0.3 -2,-0.1 0.096 101.5 58.6 -83.7 22.4 46.1 24.6 24.6 27 27 A A T < 5S- 0 0 41 -3,-1.4 -1,-0.3 2,-0.3 -2,-0.2 0.064 114.6-106.8-140.6 25.3 47.3 21.6 26.6 28 28 A G T < 5S+ 0 0 80 -3,-1.1 2,-0.5 1,-0.2 -3,-0.2 0.277 83.2 121.6 68.6 -15.9 50.3 20.3 24.8 29 29 A R < - 0 0 116 -5,-1.0 -2,-0.3 60,-0.1 -1,-0.2 -0.702 64.2-128.0 -85.4 127.4 48.4 17.3 23.5 30 30 A S - 0 0 48 -2,-0.5 60,-1.4 -3,-0.1 2,-0.3 -0.432 26.8-153.9 -68.9 146.9 48.2 17.1 19.7 31 31 A V E -c 90 0A 5 58,-0.2 2,-0.3 57,-0.1 60,-0.2 -0.921 11.8-170.1-126.6 150.8 44.7 16.7 18.3 32 32 A A E -c 91 0A 9 58,-1.4 60,-3.8 -2,-0.3 2,-0.3 -0.992 5.3-161.4-139.0 147.4 43.3 15.2 15.1 33 33 A T E +c 92 0A 74 -2,-0.3 2,-0.3 58,-0.2 60,-0.2 -0.891 13.3 173.8-130.0 161.0 39.9 15.3 13.4 34 34 A L E -c 93 0A 27 58,-1.3 60,-2.1 -2,-0.3 2,-0.4 -0.930 19.0-148.0-160.3 135.0 37.9 13.4 10.9 35 35 A A E -c 94 0A 50 -2,-0.3 60,-0.2 58,-0.2 4,-0.1 -0.939 22.5-111.6-116.7 137.4 34.3 13.9 10.0 36 36 A F S S+ 0 0 8 58,-2.3 2,-0.1 -2,-0.4 34,-0.0 -0.924 96.0 48.9-111.2 140.4 31.9 11.3 8.8 37 37 A P S S- 0 0 22 0, 0.0 2,-1.8 0, 0.0 -2,-0.1 0.465 83.6-143.4 -70.8 150.8 30.6 10.9 6.2 38 38 A R >> - 0 0 25 -2,-0.1 4,-2.5 2,-0.1 3,-1.1 -0.565 21.3-160.4 -87.1 78.0 33.9 11.2 4.4 39 39 A Y T 34 S+ 0 0 119 -2,-1.8 4,-0.1 1,-0.2 -4,-0.1 -0.337 73.2 12.8 -61.5 133.4 32.6 13.1 1.4 40 40 A G T 34 S+ 0 0 67 2,-0.5 -1,-0.2 1,-0.1 3,-0.1 -0.028 124.6 62.3 90.2 -31.7 35.0 12.8 -1.6 41 41 A Q T <4 S+ 0 0 135 -3,-1.1 2,-0.5 1,-0.2 -2,-0.2 0.763 103.2 48.1 -94.1 -31.5 37.0 10.1 0.1 42 42 A S X - 0 0 12 -4,-2.5 4,-2.0 1,-0.2 -2,-0.5 -0.950 60.4-163.3-116.6 118.4 34.3 7.5 0.2 43 43 A V H > S+ 0 0 105 -2,-0.5 4,-3.3 1,-0.2 5,-0.3 0.908 97.9 55.3 -61.6 -40.6 32.1 6.8 -2.8 44 44 A A H > S+ 0 0 17 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.837 106.2 50.8 -60.0 -35.5 29.6 5.2 -0.5 45 45 A A H > S+ 0 0 0 -7,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.883 113.4 45.4 -70.0 -38.4 29.5 8.4 1.6 46 46 A D H X S+ 0 0 42 -4,-2.0 4,-2.5 -8,-0.2 5,-0.2 0.904 112.9 48.7 -71.7 -42.6 28.8 10.4 -1.6 47 47 A I H X S+ 0 0 55 -4,-3.3 4,-1.5 1,-0.2 -2,-0.2 0.834 109.8 54.9 -66.0 -32.1 26.3 7.9 -2.9 48 48 A A H X S+ 0 0 0 -4,-1.7 4,-1.5 -5,-0.3 -2,-0.2 0.933 113.6 38.5 -67.1 -45.6 24.6 8.0 0.5 49 49 A A H X S+ 0 0 12 -4,-1.8 4,-1.0 2,-0.2 -2,-0.2 0.861 112.6 54.5 -74.1 -39.0 24.2 11.8 0.6 50 50 A E H <>S+ 0 0 74 -4,-2.5 5,-2.1 1,-0.2 3,-0.3 0.900 109.8 50.2 -61.8 -36.5 23.3 12.2 -3.0 51 51 A A H ><5S+ 0 0 2 -4,-1.5 3,-2.0 1,-0.3 -1,-0.2 0.895 106.3 53.8 -65.9 -41.1 20.6 9.7 -2.3 52 52 A L H 3<5S+ 0 0 6 -4,-1.5 112,-2.0 1,-0.3 -1,-0.3 0.686 106.1 55.8 -66.0 -17.2 19.5 11.8 0.7 53 53 A H T 3<5S- 0 0 104 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.137 136.3 -84.9 -99.9 18.7 19.3 14.6 -1.9 54 54 A G T < 5S+ 0 0 63 -3,-2.0 -3,-0.2 1,-0.3 2,-0.2 0.558 88.6 121.2 95.1 10.6 16.9 12.7 -4.1 55 55 A E < + 0 0 108 -5,-2.1 5,-0.5 1,-0.2 -1,-0.3 -0.518 42.4 42.5-107.2 174.3 19.2 10.5 -6.2 56 56 A H S > S- 0 0 76 -2,-0.2 3,-2.1 3,-0.1 4,-0.2 0.951 96.2 -95.1 61.1 61.3 19.9 6.9 -7.0 57 57 A G T 3 S- 0 0 79 1,-0.3 3,-0.3 -3,-0.2 4,-0.1 -0.016 94.2 -11.4 43.6-128.3 16.4 5.5 -7.4 58 58 A D T > S+ 0 0 130 1,-0.2 3,-0.6 2,-0.1 4,-0.3 0.201 100.4 114.8 -87.8 14.6 14.9 3.8 -4.3 59 59 A L G X S+ 0 0 29 -3,-2.1 3,-2.0 1,-0.2 7,-0.3 0.933 73.3 45.4 -50.3 -62.7 18.2 3.8 -2.4 60 60 A A G 3 S+ 0 0 15 -5,-0.5 -1,-0.2 -3,-0.3 6,-0.1 0.693 97.4 75.0 -58.9 -20.8 17.4 6.2 0.5 61 61 A S G < S+ 0 0 90 -3,-0.6 2,-0.7 1,-0.1 -1,-0.3 0.612 83.0 78.4 -70.1 -9.4 14.1 4.5 1.1 62 62 A S X> - 0 0 55 -3,-2.0 4,-2.4 -4,-0.3 3,-0.6 -0.864 65.4-162.7-105.9 105.6 15.9 1.6 2.7 63 63 A V H 3> S+ 0 0 18 -2,-0.7 4,-1.7 1,-0.2 -1,-0.2 0.851 92.5 46.8 -50.8 -41.8 17.0 2.3 6.2 64 64 A Y H 3> S+ 0 0 76 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.794 109.0 53.5 -75.0 -29.0 19.5 -0.5 6.2 65 65 A A H <> S+ 0 0 30 -3,-0.6 4,-2.5 2,-0.2 -2,-0.2 0.943 110.7 46.3 -69.4 -48.6 21.0 0.4 2.9 66 66 A M H X S+ 0 0 1 -4,-2.4 4,-1.6 -7,-0.3 -2,-0.2 0.893 114.0 50.1 -60.3 -38.5 21.6 3.9 4.0 67 67 A A H X S+ 0 0 1 -4,-1.7 4,-1.4 -5,-0.3 -2,-0.2 0.952 108.2 52.4 -65.2 -47.0 23.1 2.5 7.2 68 68 A T H X S+ 0 0 53 -4,-2.8 4,-3.7 1,-0.2 3,-0.5 0.911 105.9 53.9 -55.5 -45.5 25.4 0.1 5.3 69 69 A L H X S+ 0 0 29 -4,-2.5 4,-1.6 1,-0.3 -1,-0.2 0.913 109.4 48.0 -58.4 -40.3 26.8 2.9 3.1 70 70 A F H X S+ 0 0 24 -4,-1.6 4,-1.2 2,-0.2 -1,-0.3 0.741 114.4 47.5 -72.3 -21.0 27.7 4.8 6.3 71 71 A A H X S+ 0 0 2 -4,-1.4 4,-2.8 -3,-0.5 -2,-0.2 0.911 109.5 51.2 -81.2 -48.2 29.3 1.7 7.6 72 72 A L H X S+ 0 0 94 -4,-3.7 4,-1.7 2,-0.2 -2,-0.2 0.789 107.8 55.9 -59.3 -29.2 31.2 0.9 4.4 73 73 A D H < S+ 0 0 0 -4,-1.6 3,-0.3 -5,-0.3 -1,-0.2 0.977 111.4 41.0 -65.4 -57.6 32.5 4.4 4.5 74 74 A R H >< S+ 0 0 6 -4,-1.2 3,-2.1 1,-0.2 -2,-0.2 0.851 107.9 63.2 -59.1 -36.3 34.0 4.0 8.0 75 75 A A H >< S+ 0 0 29 -4,-2.8 3,-1.7 1,-0.3 4,-0.3 0.937 102.5 49.3 -54.8 -46.7 35.2 0.5 7.1 76 76 A G T 3< S+ 0 0 53 -4,-1.7 -1,-0.3 -3,-0.3 4,-0.2 0.526 108.2 59.0 -69.6 -2.4 37.4 2.1 4.5 77 77 A A T <> S+ 0 0 0 -3,-2.1 4,-1.9 -4,-0.2 -1,-0.3 0.181 75.6 97.4-111.0 16.8 38.5 4.4 7.3 78 78 A V H <> S+ 0 0 20 -3,-1.7 4,-2.5 2,-0.2 5,-0.3 0.954 85.5 42.1 -72.4 -50.8 39.8 1.7 9.8 79 79 A H H > S+ 0 0 161 -4,-0.3 4,-2.9 1,-0.2 -1,-0.2 0.910 116.3 52.7 -62.1 -38.1 43.5 1.9 9.0 80 80 A T H > S+ 0 0 68 -4,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.916 110.1 46.0 -61.8 -47.6 43.2 5.7 8.9 81 81 A I H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 5,-0.2 0.977 114.5 47.1 -60.5 -56.6 41.5 5.9 12.3 82 82 A Q H X S+ 0 0 97 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.913 110.4 53.3 -51.9 -46.9 44.0 3.5 14.0 83 83 A G H X S+ 0 0 43 -4,-2.9 4,-3.0 -5,-0.3 3,-0.3 0.953 109.4 48.9 -52.9 -50.4 46.9 5.4 12.4 84 84 A L H X S+ 0 0 30 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.872 109.4 51.9 -56.3 -41.9 45.5 8.6 13.8 85 85 A C H < S+ 0 0 47 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.839 113.4 45.3 -64.2 -35.7 45.1 7.0 17.3 86 86 A R H < S+ 0 0 89 -4,-2.3 -2,-0.2 -3,-0.3 -1,-0.2 0.956 120.4 37.9 -72.0 -53.3 48.8 5.9 17.1 87 87 A G H < S+ 0 0 59 -4,-3.0 -2,-0.2 -5,-0.2 -3,-0.2 0.987 113.2 48.0 -63.4 -66.7 50.2 9.1 15.9 88 88 A Y S < S- 0 0 113 -4,-1.8 -57,-0.1 -5,-0.2 3,-0.1 -0.325 70.7-133.0 -81.3 162.0 48.2 11.9 17.7 89 89 A D S S+ 0 0 102 -59,-0.3 2,-0.4 1,-0.2 -58,-0.2 0.778 92.4 25.5 -80.7 -31.8 47.4 12.2 21.4 90 90 A V E - c 0 31A 5 -60,-1.4 -58,-1.4 -6,-0.1 2,-0.4 -0.994 62.0-169.0-137.3 142.1 43.7 13.0 20.8 91 91 A V E -ac 2 32A 0 -90,-1.8 -88,-3.1 -2,-0.4 2,-0.5 -0.985 7.2-165.0-132.7 121.7 41.4 12.2 17.9 92 92 A I E -ac 3 33A 0 -60,-3.8 -58,-1.3 -2,-0.4 2,-0.5 -0.914 4.8-156.6-111.8 133.9 38.0 13.8 17.6 93 93 A L E -ac 4 34A 0 -90,-1.9 -88,-4.3 -2,-0.5 2,-1.4 -0.939 13.6-145.6-113.6 126.9 35.2 12.5 15.3 94 94 A D E S-ac 5 35A 28 -60,-2.1 -58,-2.3 -2,-0.5 -88,-0.1 -0.744 86.2 -16.0 -87.3 91.5 32.4 14.6 13.9 95 95 A R S S+ 0 0 30 -90,-2.1 -59,-0.3 -2,-1.4 2,-0.2 0.426 78.2 176.1 82.1 138.4 29.8 11.8 14.0 96 96 A Y >> - 0 0 0 -92,-0.1 3,-1.1 -3,-0.1 4,-0.6 -0.534 53.0 -43.7-146.2-147.8 30.7 8.1 14.3 97 97 A V H >> S+ 0 0 0 1,-0.2 3,-1.3 2,-0.2 4,-1.2 0.910 123.8 66.9 -62.1 -40.7 29.1 4.7 14.6 98 98 A A H 3> S+ 0 0 0 1,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.789 92.0 65.0 -50.2 -27.8 26.5 5.9 17.2 99 99 A S H <> S+ 0 0 10 -3,-1.1 4,-2.7 1,-0.2 5,-0.4 0.916 98.3 51.3 -63.9 -42.0 25.0 8.0 14.4 100 100 A N H <>S+ 0 0 0 -4,-2.4 5,-2.5 -5,-0.3 3,-0.7 0.945 113.6 49.3 -58.9 -48.4 16.6 3.4 15.0 106 106 A A H ><5S+ 0 0 0 -4,-2.2 3,-1.2 -5,-0.3 -1,-0.2 0.851 107.0 55.1 -60.4 -37.4 14.7 6.7 14.7 107 107 A R H 3<5S+ 0 0 56 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.789 112.8 43.4 -65.9 -28.6 13.7 6.0 11.1 108 108 A L T <<5S- 0 0 60 -4,-1.3 -1,-0.3 -3,-0.7 -2,-0.2 0.245 112.3-118.6 -99.7 9.7 12.2 2.8 12.2 109 109 A H T < 5 + 0 0 135 -3,-1.2 2,-0.2 1,-0.2 -3,-0.2 0.942 69.8 138.7 51.1 48.1 10.5 4.3 15.3 110 110 A E < - 0 0 57 -5,-2.5 2,-0.2 -6,-0.1 -1,-0.2 -0.677 50.1-122.4-112.5 171.2 12.6 1.9 17.4 111 111 A N > - 0 0 74 -2,-0.2 3,-3.0 -3,-0.1 6,-0.3 -0.627 38.1 -88.7-109.2 172.1 14.3 2.8 20.7 112 112 A A T 3 S+ 0 0 3 1,-0.3 66,-0.0 -2,-0.2 -7,-0.0 0.802 129.0 54.4 -50.2 -34.0 18.0 2.6 21.6 113 113 A A T 3 S+ 0 0 80 4,-0.1 -1,-0.3 5,-0.0 65,-0.0 0.458 93.1 111.2 -81.8 1.4 17.4 -1.0 22.7 114 114 A G S <> S- 0 0 18 -3,-3.0 4,-1.2 1,-0.1 5,-0.1 0.210 83.5 -96.6 -65.5-172.4 15.9 -1.9 19.4 115 115 A K H > S+ 0 0 157 2,-0.2 4,-2.3 1,-0.1 5,-0.1 0.835 115.8 55.4 -78.6 -36.7 17.1 -4.1 16.5 116 116 A A H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.926 109.8 47.4 -63.5 -45.2 18.6 -1.5 14.2 117 117 A A H > S+ 0 0 0 -6,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.914 113.6 47.4 -61.8 -44.4 20.9 -0.2 17.0 118 118 A A H X S+ 0 0 41 -4,-1.2 4,-2.2 1,-0.2 -1,-0.2 0.869 110.2 54.6 -64.9 -35.9 21.9 -3.8 17.9 119 119 A W H X S+ 0 0 42 -4,-2.3 4,-2.3 1,-0.2 5,-0.2 0.895 106.4 49.7 -64.4 -40.8 22.5 -4.4 14.2 120 120 A V H X>S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 5,-0.6 0.880 109.6 53.1 -65.0 -37.8 24.9 -1.4 14.0 121 121 A Q H X>S+ 0 0 47 -4,-1.9 5,-1.6 1,-0.2 4,-1.0 0.947 111.9 45.3 -59.5 -51.1 26.8 -2.7 17.0 122 122 A R H <>S+ 0 0 138 -4,-2.2 5,-2.3 3,-0.2 -2,-0.2 0.870 119.1 38.8 -62.1 -44.8 27.2 -6.2 15.3 123 123 A I H <>S+ 0 0 29 -4,-2.3 5,-2.8 3,-0.2 6,-0.2 0.929 123.2 34.4 -76.5 -46.8 28.3 -4.9 11.9 124 124 A E H <5S+ 0 0 0 -4,-2.2 6,-2.7 -5,-0.2 -3,-0.2 0.971 128.8 23.7 -79.6 -54.2 30.5 -2.0 12.8 125 125 A F T < - 0 0 76 -2,-0.4 4,-2.9 1,-0.1 5,-0.2 -0.020 33.6-124.5 -40.7 139.7 16.1 20.8 21.4 143 143 A A H > S+ 0 0 33 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.789 110.7 53.7 -59.9 -30.0 14.9 19.4 18.0 144 144 A E H > S+ 0 0 85 2,-0.2 4,-1.4 1,-0.1 -1,-0.2 0.953 111.8 41.4 -71.6 -51.5 13.2 22.8 17.4 145 145 A L H > S+ 0 0 57 1,-0.2 4,-1.4 2,-0.2 3,-0.2 0.917 115.3 52.1 -63.2 -42.3 16.3 24.9 17.9 146 146 A A H X S+ 0 0 3 -4,-2.9 4,-1.8 1,-0.2 3,-0.3 0.901 105.8 54.0 -61.1 -41.8 18.4 22.4 16.0 147 147 A G H X S+ 0 0 20 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.858 102.9 59.3 -60.5 -33.3 16.0 22.4 13.1 148 148 A E H X S+ 0 0 133 -4,-1.4 4,-2.7 1,-0.2 -1,-0.2 0.886 104.4 48.7 -63.1 -40.4 16.4 26.2 13.0 149 149 A R H X S+ 0 0 103 -4,-1.4 4,-2.4 -3,-0.3 -1,-0.2 0.882 111.1 50.7 -68.1 -37.8 20.2 25.9 12.4 150 150 A S H X S+ 0 0 6 -4,-1.8 4,-2.0 -141,-0.3 -2,-0.2 0.910 113.8 44.3 -64.5 -43.4 19.6 23.4 9.6 151 151 A R H X S+ 0 0 140 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.929 114.9 47.8 -67.4 -45.5 17.1 25.7 7.9 152 152 A G H X S+ 0 0 27 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.903 110.0 54.1 -61.7 -40.6 19.3 28.8 8.4 153 153 A R H X S+ 0 0 39 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.935 109.8 45.7 -58.8 -49.4 22.3 26.9 7.1 154 154 A A H < S+ 0 0 15 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.860 115.3 49.2 -63.3 -35.6 20.5 25.9 3.8 155 155 A Q H < S+ 0 0 166 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.859 109.0 50.2 -72.1 -38.2 19.2 29.5 3.5 156 156 A R H < S+ 0 0 161 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.617 105.7 64.6 -77.8 -12.0 22.6 31.2 4.0 157 157 A D < - 0 0 58 -4,-1.0 3,-0.3 -3,-0.2 -1,-0.1 -0.941 64.2-159.2-122.2 117.1 24.4 29.0 1.4 158 158 A P S S+ 0 0 132 0, 0.0 2,-1.4 0, 0.0 -1,-0.1 0.885 92.8 46.4 -54.4 -51.6 23.5 29.0 -2.3 159 159 A G S S+ 0 0 68 2,-0.0 2,-0.3 0, 0.0 -5,-0.0 -0.663 106.2 78.4 -95.9 78.6 24.9 25.6 -3.3 160 160 A R + 0 0 102 -2,-1.4 2,-0.2 -3,-0.3 -6,-0.1 -0.972 46.2 171.3-169.2 171.3 23.3 23.9 -0.3 161 161 A A - 0 0 34 -2,-0.3 -10,-0.1 -11,-0.0 -6,-0.0 -0.795 39.3 -95.8 171.6 144.2 20.1 22.4 1.0 162 162 A R - 0 0 51 -2,-0.2 2,-0.2 1,-0.1 -2,-0.0 -0.305 45.3-135.7 -65.1 156.8 18.7 20.3 3.8 163 163 A D > - 0 0 16 5,-0.0 4,-2.2 -109,-0.0 5,-0.3 -0.462 34.3 -78.0-107.8-175.7 18.4 16.6 2.9 164 164 A N H > S+ 0 0 76 -112,-2.0 4,-0.7 1,-0.2 -111,-0.1 0.805 131.0 46.0 -51.4 -36.3 15.7 14.0 3.5 165 165 A Y H 4 S+ 0 0 24 2,-0.2 7,-0.3 1,-0.2 3,-0.3 0.904 112.5 48.0 -76.1 -42.2 16.7 13.6 7.1 166 166 A E H 4 S+ 0 0 36 1,-0.2 -2,-0.2 5,-0.1 -1,-0.2 0.754 110.5 52.7 -70.2 -24.6 17.0 17.3 8.0 167 167 A R H < S+ 0 0 118 -4,-2.2 2,-1.2 1,-0.2 -1,-0.2 0.737 93.5 80.9 -82.0 -22.1 13.6 18.0 6.3 168 168 A D X + 0 0 59 -4,-0.7 4,-1.9 -3,-0.3 3,-0.2 -0.706 57.6 177.8 -88.5 93.1 12.0 15.4 8.5 169 169 A A H > S+ 0 0 34 -2,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.893 79.6 53.8 -62.4 -44.8 11.4 17.1 11.8 170 170 A E H > S+ 0 0 110 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.837 108.4 52.1 -61.4 -31.2 9.7 14.1 13.5 171 171 A L H > S+ 0 0 3 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.930 108.0 50.8 -68.4 -44.6 12.8 12.0 12.5 172 172 A Q H X S+ 0 0 11 -4,-1.9 4,-1.9 -7,-0.3 -2,-0.2 0.872 111.1 49.2 -57.9 -41.0 15.1 14.6 14.1 173 173 A Q H X S+ 0 0 102 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.904 111.7 46.7 -66.5 -45.7 13.0 14.5 17.3 174 174 A R H X S+ 0 0 58 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.794 111.3 52.8 -68.2 -29.0 13.0 10.7 17.6 175 175 A T H X S+ 0 0 0 -4,-1.9 4,-3.1 2,-0.2 5,-0.2 0.902 107.0 52.0 -73.0 -41.2 16.8 10.6 16.9 176 176 A G H X S+ 0 0 28 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.940 110.9 49.2 -58.2 -44.7 17.3 13.1 19.7 177 177 A A H X S+ 0 0 57 -4,-2.0 4,-1.7 1,-0.2 -2,-0.2 0.914 113.1 44.7 -60.3 -46.8 15.3 10.8 21.9 178 178 A V H X S+ 0 0 5 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.846 108.6 57.4 -68.4 -34.2 17.3 7.7 20.9 179 179 A Y H X S+ 0 0 2 -4,-3.1 4,-1.8 1,-0.2 -1,-0.2 0.912 106.5 51.0 -61.3 -39.9 20.5 9.6 21.2 180 180 A A H X S+ 0 0 52 -4,-2.0 4,-1.8 -5,-0.2 -2,-0.2 0.898 109.8 48.8 -63.9 -42.1 19.5 10.2 24.8 181 181 A E H X S+ 0 0 85 -4,-1.7 4,-1.8 1,-0.2 -2,-0.2 0.887 109.4 52.1 -66.0 -38.4 18.8 6.5 25.4 182 182 A L H <>S+ 0 0 0 -4,-2.5 5,-2.6 1,-0.2 -1,-0.2 0.877 109.6 49.1 -65.7 -37.5 22.1 5.4 24.0 183 183 A A H ><5S+ 0 0 13 -4,-1.8 3,-1.1 3,-0.2 8,-0.4 0.894 108.5 52.8 -68.7 -42.4 24.0 7.8 26.2 184 184 A A H 3<5S+ 0 0 93 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.886 115.3 41.2 -61.3 -39.3 22.2 6.7 29.4 185 185 A Q T 3<5S- 0 0 105 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.370 110.1-124.7 -91.5 6.4 23.1 3.1 28.6 186 186 A G T X 5 - 0 0 29 -3,-1.1 3,-1.5 1,-0.2 -3,-0.2 0.863 33.3-160.6 52.8 46.2 26.6 4.0 27.5 187 187 A W T 3 < - 0 0 16 -5,-2.6 -1,-0.2 1,-0.3 -89,-0.1 -0.322 69.0 -4.4 -60.3 128.8 26.3 2.3 24.0 188 188 A G T 3 S- 0 0 7 -2,-0.1 2,-0.3 -56,-0.1 -1,-0.3 0.511 138.4 -25.9 66.2 4.9 29.6 1.6 22.4 189 189 A G S < S- 0 0 27 -3,-1.5 2,-0.3 -57,-0.1 -55,-0.1 -0.920 100.5 -36.0 147.4-173.1 31.6 3.2 25.2 190 190 A R E -d 135 0A 161 -56,-0.7 -54,-1.6 -57,-0.3 2,-0.3 -0.608 54.8-150.6 -87.1 145.8 31.0 5.9 27.8 191 191 A W E -d 136 0A 25 -8,-0.4 2,-0.4 -2,-0.3 -54,-0.2 -0.825 12.2-162.3-113.6 152.2 28.9 9.0 27.1 192 192 A L E -d 137 0A 47 -56,-2.0 -54,-1.9 -2,-0.3 2,-0.9 -0.978 11.9-153.8-131.9 113.6 28.9 12.6 28.3 193 193 A V E +d 138 0A 87 -2,-0.4 -54,-0.2 -56,-0.2 -56,-0.1 -0.822 29.5 160.7 -94.0 107.9 25.8 14.6 27.6 194 194 A V - 0 0 35 -2,-0.9 -54,-0.4 -56,-0.6 2,-0.3 0.190 24.9-129.0 -98.7-142.5 26.8 18.3 27.5 195 195 A G > - 0 0 11 -56,-0.1 3,-1.7 1,-0.1 -54,-0.1 -0.966 32.1 -87.5-165.9 174.0 25.0 21.3 26.0 196 196 A A T 3 S+ 0 0 78 -56,-0.4 -1,-0.1 1,-0.3 -55,-0.1 0.865 126.4 52.3 -59.9 -37.9 25.4 24.3 23.7 197 197 A D T 3 S+ 0 0 150 2,-0.1 -1,-0.3 -3,-0.1 2,-0.2 0.146 81.7 137.4 -85.7 19.5 26.7 26.4 26.6 198 198 A V < - 0 0 33 -3,-1.7 3,-0.1 1,-0.1 -4,-0.0 -0.466 58.4-124.0 -69.9 135.4 29.3 23.7 27.4 199 199 A D > - 0 0 77 -2,-0.2 4,-2.5 1,-0.2 3,-0.4 -0.721 14.5-155.5 -84.1 110.9 32.6 25.1 28.2 200 200 A P H > S+ 0 0 25 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.904 90.5 60.9 -49.2 -48.4 35.2 23.6 25.8 201 201 A G H > S+ 0 0 42 2,-0.2 4,-0.7 1,-0.2 5,-0.1 0.891 114.6 32.8 -47.1 -51.8 38.0 24.2 28.3 202 202 A R H >> S+ 0 0 178 -3,-0.4 3,-2.7 2,-0.2 4,-2.0 0.982 112.3 59.7 -70.6 -61.0 36.5 22.0 30.9 203 203 A L H 3X S+ 0 0 7 -4,-2.5 4,-1.6 1,-0.3 3,-0.2 0.836 108.7 48.2 -33.8 -45.7 34.8 19.5 28.6 204 204 A A H 3< S+ 0 0 7 -4,-2.8 -1,-0.3 -5,-0.3 -2,-0.2 0.810 107.5 54.9 -68.5 -30.3 38.3 18.8 27.3 205 205 A A H << S+ 0 0 78 -3,-2.7 -2,-0.2 -4,-0.7 -1,-0.2 0.761 107.4 51.3 -71.9 -26.6 39.5 18.5 31.0 206 206 A T H < S+ 0 0 71 -4,-2.0 2,-2.2 -3,-0.2 -2,-0.2 0.849 94.1 76.7 -77.1 -35.6 36.8 15.9 31.4 207 207 A L < 0 0 2 -4,-1.6 -1,-0.2 -5,-0.3 -72,-0.1 -0.467 360.0 360.0 -78.5 74.2 38.1 14.0 28.4 208 208 A A 0 0 108 -2,-2.2 -1,-0.2 -3,-0.1 -2,-0.1 0.690 360.0 360.0-114.3 360.0 41.1 12.4 29.9