==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 19-FEB-10 3LV8 . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE O1 BIOVAR ELTOR; . AUTHOR A.S.HALAVATY,G.MINASOV,I.DUBROVSKA,J.WINSOR,L.SHUVALOVA,K.KW . 204 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10448.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 154 75.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 11.3 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 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 44.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 4.9 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 0 0 2 1 0 0 0 1 1 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 3 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 2 A N 0 0 174 0, 0.0 86,-0.0 0, 0.0 90,-0.0 0.000 360.0 360.0 360.0 139.0 73.1 72.2 55.6 2 3 A A - 0 0 29 85,-0.3 2,-0.3 90,-0.1 90,-0.2 -0.222 360.0-173.3 -57.8 133.9 70.3 71.4 53.1 3 4 A K - 0 0 49 87,-0.1 90,-2.4 2,-0.0 2,-0.6 -0.921 23.8-130.4-130.4 157.4 68.8 74.4 51.3 4 5 A F E -a 93 0A 1 -2,-0.3 127,-2.8 88,-0.2 128,-1.5 -0.934 24.8-173.1-110.6 115.3 65.9 75.0 48.9 5 6 A I E -ab 94 132A 0 88,-3.1 90,-2.9 -2,-0.6 2,-0.4 -0.941 5.0-161.5-112.3 128.8 66.8 77.1 45.8 6 7 A V E -ab 95 133A 1 126,-2.5 128,-3.1 -2,-0.5 2,-0.5 -0.899 10.0-151.0-114.8 142.7 64.2 78.2 43.4 7 8 A I E +ab 96 134A 0 88,-3.0 90,-2.2 -2,-0.4 2,-0.3 -0.950 26.8 179.3-109.5 125.8 64.5 79.4 39.8 8 9 A E E + b 0 135A 0 126,-2.8 128,-2.8 -2,-0.5 2,-0.2 -0.817 14.7 110.9-127.2 163.0 61.8 81.9 38.8 9 10 A G E - b 0 136A 0 -2,-0.3 128,-0.1 126,-0.2 3,-0.1 -0.671 55.7 -71.9 149.7 159.4 60.8 84.0 35.8 10 11 A L S > S- 0 0 2 126,-0.5 3,-2.1 -2,-0.2 4,-0.3 -0.052 75.6 -56.0 -66.5 173.4 58.2 84.6 33.1 11 12 A E T 3 S+ 0 0 36 1,-0.3 -1,-0.2 2,-0.1 135,-0.2 -0.257 126.8 7.8 -52.5 127.9 57.7 82.3 30.0 12 13 A G T 3 S+ 0 0 33 -3,-0.1 -1,-0.3 134,-0.1 -2,-0.1 0.596 83.1 128.6 75.0 11.7 61.0 82.0 28.2 13 14 A A S < S- 0 0 2 -3,-2.1 -2,-0.1 125,-0.1 -1,-0.1 0.851 85.1-102.0 -66.6 -30.7 63.2 83.7 30.8 14 15 A G > + 0 0 21 -4,-0.3 4,-1.8 -5,-0.1 5,-0.1 0.666 69.0 149.8 116.4 33.4 65.5 80.7 30.6 15 16 A K H > + 0 0 21 -5,-0.3 4,-2.1 1,-0.2 5,-0.2 0.824 69.4 59.6 -65.5 -32.5 64.6 78.7 33.7 16 17 A S H > S+ 0 0 81 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.934 111.0 37.4 -64.7 -49.8 65.5 75.4 32.1 17 18 A T H > S+ 0 0 42 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.812 113.9 59.9 -71.5 -27.3 69.1 76.1 31.3 18 19 A A H X S+ 0 0 1 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.897 100.8 53.0 -65.6 -40.7 69.3 78.0 34.6 19 20 A I H X S+ 0 0 3 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.912 106.8 54.9 -59.8 -40.2 68.4 74.9 36.6 20 21 A Q H X S+ 0 0 124 -4,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.910 110.0 44.4 -56.1 -49.8 71.3 73.1 34.8 21 22 A V H X S+ 0 0 7 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.851 112.8 52.2 -69.1 -36.9 73.8 75.7 35.8 22 23 A V H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.945 111.6 44.8 -66.0 -47.0 72.5 75.8 39.4 23 24 A V H X S+ 0 0 20 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.948 114.4 49.7 -62.9 -44.3 72.7 72.0 39.9 24 25 A E H X S+ 0 0 87 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.903 110.7 50.3 -61.7 -41.0 76.2 71.9 38.3 25 26 A T H X S+ 0 0 0 -4,-2.2 4,-1.1 2,-0.2 -1,-0.2 0.916 109.9 50.0 -65.4 -41.4 77.4 74.7 40.5 26 27 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.0 1,-0.2 3,-0.8 0.934 110.5 50.1 -61.7 -44.3 76.1 73.0 43.6 27 28 A Q H ><5S+ 0 0 101 -4,-2.6 3,-1.9 1,-0.3 -1,-0.2 0.902 106.0 55.6 -60.7 -41.9 77.9 69.8 42.6 28 29 A Q H 3<5S+ 0 0 126 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.750 104.3 56.3 -63.3 -23.1 81.1 71.7 42.0 29 30 A N T <<5S- 0 0 66 -4,-1.1 -1,-0.3 -3,-0.8 -2,-0.2 0.120 126.6 -97.7 -95.4 20.3 80.7 72.9 45.7 30 31 A G T < 5S+ 0 0 57 -3,-1.9 2,-0.9 1,-0.2 -3,-0.2 0.613 77.7 139.2 79.5 13.3 80.6 69.3 47.1 31 32 A I < + 0 0 24 -5,-2.0 -1,-0.2 -6,-0.1 -2,-0.1 -0.808 20.5 171.2 -90.2 111.0 76.8 69.0 47.4 32 33 A D + 0 0 128 -2,-0.9 2,-0.4 1,-0.2 -1,-0.1 0.166 56.6 65.2-110.6 18.3 76.2 65.4 46.2 33 34 A H + 0 0 128 57,-0.2 59,-2.4 2,-0.0 2,-0.4 -0.874 62.2 155.7-138.6 108.5 72.5 64.9 47.0 34 35 A I E -c 92 0A 38 -2,-0.4 2,-0.5 57,-0.2 59,-0.2 -0.997 24.7-162.6-137.5 136.3 70.2 67.1 45.1 35 36 A T E -c 93 0A 30 57,-2.6 59,-1.9 -2,-0.4 2,-0.3 -0.975 10.4-154.8-120.5 116.7 66.5 66.8 44.2 36 37 A R E -c 94 0A 162 -2,-0.5 2,-0.3 57,-0.2 59,-0.2 -0.642 15.4-177.8 -83.1 148.3 65.0 69.0 41.4 37 38 A T E -c 95 0A 12 57,-2.0 59,-2.4 -2,-0.3 2,-0.3 -0.888 11.2-153.5-135.7 166.5 61.3 69.7 41.4 38 39 A R E -c 96 0A 97 -2,-0.3 59,-0.2 57,-0.2 60,-0.1 -0.994 25.3 -97.7-143.9 146.6 59.0 71.6 39.1 39 40 A E S S+ 0 0 6 57,-2.5 2,-0.1 -2,-0.3 59,-0.1 -0.942 98.3 20.9-128.8 144.6 55.7 73.4 39.7 40 41 A P S S+ 0 0 26 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.654 128.1 29.4 -73.9 146.7 53.0 72.8 39.4 41 42 A G + 0 0 0 30,-0.1 6,-0.1 -2,-0.1 37,-0.1 -0.954 40.4 131.3 141.6-163.6 53.8 69.1 39.5 42 43 A G S S+ 0 0 35 -2,-0.3 2,-0.3 1,-0.2 -3,-0.1 0.405 76.7 59.7 96.0 -5.1 56.3 66.6 40.9 43 44 A T S > S- 0 0 24 1,-0.1 4,-2.5 39,-0.0 5,-0.2 -0.931 93.9-102.7-140.9 165.8 53.9 64.1 42.3 44 45 A L H > S+ 0 0 155 -2,-0.3 4,-1.6 1,-0.2 5,-0.1 0.952 123.7 39.5 -56.8 -48.4 51.2 61.9 40.6 45 46 A L H > S+ 0 0 84 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.913 113.9 53.8 -67.6 -40.9 48.4 64.2 41.9 46 47 A A H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.877 107.5 51.6 -64.2 -36.0 50.3 67.4 41.3 47 48 A E H X S+ 0 0 61 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.868 107.5 52.3 -68.7 -36.8 50.9 66.4 37.7 48 49 A K H X S+ 0 0 145 -4,-1.6 4,-1.9 -5,-0.2 -2,-0.2 0.926 111.9 47.0 -61.9 -39.5 47.2 65.8 37.2 49 50 A L H X S+ 0 0 18 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.893 107.0 56.6 -70.2 -39.1 46.6 69.3 38.6 50 51 A R H X S+ 0 0 45 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.930 107.9 49.1 -54.3 -46.6 49.3 70.8 36.4 51 52 A A H X S+ 0 0 36 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.914 108.4 53.0 -61.0 -41.4 47.4 69.4 33.4 52 53 A L H < S+ 0 0 73 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.887 112.9 44.2 -62.9 -37.6 44.1 70.8 34.7 53 54 A V H < S+ 0 0 4 -4,-2.2 -1,-0.2 1,-0.1 -2,-0.2 0.856 119.1 41.1 -73.3 -37.5 45.7 74.3 34.9 54 55 A K H < S+ 0 0 68 -4,-2.4 97,-2.4 -5,-0.2 -2,-0.2 0.793 99.4 85.1 -83.4 -28.7 47.5 74.2 31.5 55 56 A E S < S- 0 0 104 -4,-2.6 2,-0.1 -5,-0.2 95,-0.0 -0.257 84.6-103.0 -72.6 159.0 44.7 72.5 29.4 56 57 A E - 0 0 85 1,-0.1 -1,-0.1 95,-0.0 -2,-0.1 -0.480 21.5-147.2 -76.9 156.2 41.9 74.4 27.8 57 58 A H > - 0 0 48 -2,-0.1 3,-1.9 3,-0.1 5,-0.1 -0.618 16.0-167.3-124.6 71.0 38.5 74.3 29.3 58 59 A P T 3 S+ 0 0 119 0, 0.0 3,-0.0 0, 0.0 -2,-0.0 -0.371 76.1 9.3 -61.0 131.5 36.0 74.5 26.5 59 60 A G T 3 S+ 0 0 95 -2,-0.1 2,-0.4 1,-0.1 0, 0.0 0.451 116.9 83.3 79.9 1.4 32.4 75.2 27.7 60 61 A E S < S- 0 0 136 -3,-1.9 2,-0.6 2,-0.0 -3,-0.1 -0.952 71.9-136.7-141.6 122.5 33.5 75.9 31.2 61 62 A E - 0 0 159 -2,-0.4 2,-0.9 1,-0.1 0, 0.0 -0.632 19.8-141.4 -77.6 119.3 34.9 79.2 32.7 62 63 A L - 0 0 30 -2,-0.6 -1,-0.1 -5,-0.1 -5,-0.0 -0.708 24.3-134.5 -83.5 106.8 37.9 78.4 34.9 63 64 A Q > - 0 0 116 -2,-0.9 4,-2.3 1,-0.1 5,-0.2 -0.323 10.0-122.5 -66.2 146.3 37.4 80.8 37.8 64 65 A D H > S+ 0 0 75 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.906 114.1 50.0 -52.8 -46.2 40.4 82.8 39.1 65 66 A I H > S+ 0 0 81 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.894 108.3 54.3 -63.1 -36.1 40.0 81.4 42.6 66 67 A T H > S+ 0 0 59 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.934 106.5 50.7 -62.9 -46.0 39.8 77.9 41.2 67 68 A E H X S+ 0 0 1 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.920 111.2 48.9 -56.7 -46.2 43.1 78.3 39.4 68 69 A L H X S+ 0 0 1 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.912 110.9 50.1 -59.6 -45.5 44.7 79.6 42.6 69 70 A L H X S+ 0 0 87 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.878 110.1 50.6 -63.6 -39.6 43.3 76.7 44.6 70 71 A L H X S+ 0 0 36 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.925 110.6 46.9 -65.9 -45.4 44.6 74.1 42.1 71 72 A V H X S+ 0 0 10 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.892 114.6 48.9 -65.4 -35.2 48.2 75.5 42.0 72 73 A Y H X S+ 0 0 5 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.887 108.1 52.8 -68.3 -39.3 48.2 75.6 45.8 73 74 A A H X S+ 0 0 43 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.932 111.1 47.5 -61.6 -44.5 46.8 72.0 46.0 74 75 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.906 112.1 50.8 -61.4 -40.2 49.7 70.9 43.7 75 76 A R H X S+ 0 0 7 -4,-2.1 4,-3.2 2,-0.2 5,-0.3 0.903 107.2 52.4 -65.6 -45.0 52.2 72.9 45.8 76 77 A V H X S+ 0 0 43 -4,-2.8 4,-2.7 1,-0.2 5,-0.3 0.941 109.9 49.2 -57.7 -46.7 51.1 71.4 49.1 77 78 A Q H X S+ 0 0 60 -4,-2.0 4,-2.3 -5,-0.2 5,-0.3 0.938 115.2 43.8 -58.8 -45.0 51.5 67.9 47.7 78 79 A L H X>S+ 0 0 0 -4,-2.1 5,-2.3 2,-0.2 4,-2.2 0.926 115.2 47.4 -68.5 -45.5 54.9 68.6 46.4 79 80 A V H <>S+ 0 0 0 -4,-3.2 5,-2.9 3,-0.2 -2,-0.2 0.944 120.1 37.5 -62.0 -47.5 56.1 70.4 49.5 80 81 A E H <5S+ 0 0 80 -4,-2.7 -2,-0.2 -5,-0.3 -1,-0.2 0.849 126.0 35.1 -75.8 -34.6 54.9 67.8 52.0 81 82 A N H <5S+ 0 0 98 -4,-2.3 -3,-0.2 -5,-0.3 -2,-0.2 0.660 135.4 8.5 -96.1 -20.6 55.6 64.7 50.0 82 83 A V T X5S+ 0 0 37 -4,-2.2 4,-2.1 -5,-0.3 -3,-0.2 0.688 122.8 45.0-123.9 -55.1 58.9 65.6 48.2 83 84 A I H > S+ 0 0 45 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.892 110.9 51.8 -63.3 -37.7 61.4 65.0 53.1 86 87 A A H <>S+ 0 0 0 -4,-2.1 5,-2.6 2,-0.2 3,-0.4 0.938 111.4 45.9 -61.6 -48.2 64.3 65.7 50.8 87 88 A L H ><5S+ 0 0 37 -4,-2.6 3,-1.7 1,-0.2 -85,-0.3 0.914 109.8 56.0 -59.6 -40.0 65.6 68.6 52.9 88 89 A A H 3<5S+ 0 0 91 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.800 104.8 51.8 -64.0 -29.9 65.1 66.4 56.0 89 90 A R T 3<5S- 0 0 153 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.421 126.5-102.5 -81.8 -6.2 67.4 63.7 54.4 90 91 A G T < 5S+ 0 0 44 -3,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.546 76.6 139.3 94.5 7.7 70.0 66.4 53.8 91 92 A E < - 0 0 34 -5,-2.6 -1,-0.3 -6,-0.2 -57,-0.2 -0.663 51.3-128.4 -86.6 141.5 69.4 66.8 50.1 92 93 A W E - c 0 34A 25 -59,-2.4 -57,-2.6 -2,-0.3 2,-0.4 -0.583 23.5-143.9 -79.5 149.5 69.4 70.3 48.6 93 94 A V E -ac 4 35A 0 -90,-2.4 -88,-3.1 -2,-0.2 2,-0.5 -0.964 12.3-166.7-120.4 134.5 66.3 71.0 46.5 94 95 A V E -ac 5 36A 1 -59,-1.9 -57,-2.0 -2,-0.4 2,-0.4 -0.965 15.6-158.4-121.1 112.3 66.3 73.0 43.3 95 96 A G E -ac 6 37A 0 -90,-2.9 -88,-3.0 -2,-0.5 2,-1.2 -0.784 20.5-145.5-101.8 135.9 62.8 74.1 42.2 96 97 A D E S-ac 7 38A 39 -59,-2.4 -57,-2.5 -2,-0.4 -88,-0.1 -0.822 86.6 -20.3 -91.2 93.5 61.6 75.1 38.7 97 98 A R S S+ 0 0 32 -90,-2.2 2,-0.2 -2,-1.2 -1,-0.1 0.358 71.9 175.2 76.6 150.5 59.1 77.7 40.0 98 99 A H >> - 0 0 4 -3,-0.1 3,-1.7 -92,-0.1 4,-0.6 -0.714 57.7 -35.1-157.4-150.4 57.5 77.9 43.5 99 100 A D H >> S+ 0 0 9 1,-0.3 4,-2.1 -2,-0.2 3,-0.6 0.737 120.7 70.9 -59.7 -29.3 55.2 80.2 45.3 100 101 A M H 3> S+ 0 0 21 1,-0.3 4,-2.7 2,-0.2 -1,-0.3 0.848 93.9 59.6 -56.2 -34.6 56.5 83.4 43.7 101 102 A S H <>>S+ 0 0 12 -3,-1.7 4,-3.0 2,-0.2 5,-0.5 0.889 103.6 49.4 -61.1 -40.5 54.8 82.2 40.5 102 103 A S H S+ 0 0 2 -3,-0.6 5,-2.2 -4,-0.6 4,-1.4 0.938 111.2 50.2 -63.1 -44.9 51.4 82.2 42.3 103 104 A Q H <>S+ 0 0 28 -4,-2.1 5,-2.2 3,-0.2 -2,-0.2 0.930 118.6 38.6 -57.0 -45.5 52.1 85.7 43.6 104 105 A A H <>S+ 0 0 0 -4,-2.7 5,-2.4 3,-0.2 -2,-0.2 0.947 127.2 29.6 -71.8 -53.0 52.9 86.9 40.1 105 106 A Y H <>S+ 0 0 10 -4,-3.0 5,-2.1 3,-0.2 6,-0.2 0.937 133.7 27.7 -78.0 -49.6 50.4 85.0 37.9 106 107 A Q T < - 0 0 46 -2,-0.2 4,-2.2 1,-0.1 3,-0.3 -0.192 27.2-128.2 -52.7 138.9 43.2 90.4 46.4 114 115 A P H > S+ 0 0 99 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.853 109.3 57.6 -58.5 -35.0 46.3 90.5 48.5 115 116 A S H > S+ 0 0 91 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.908 108.7 47.4 -62.7 -39.2 44.4 89.5 51.6 116 117 A T H > S+ 0 0 48 -3,-0.3 4,-2.1 2,-0.2 5,-0.2 0.912 110.7 50.5 -66.5 -44.9 43.3 86.3 49.8 117 118 A M H X S+ 0 0 3 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.929 113.4 45.1 -62.2 -46.2 46.8 85.5 48.5 118 119 A Q H X S+ 0 0 103 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.927 112.4 49.7 -68.5 -40.1 48.4 85.9 52.0 119 120 A S H X S+ 0 0 68 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.883 113.9 46.5 -66.9 -35.5 45.7 83.9 53.8 120 121 A L H X S+ 0 0 29 -4,-2.1 4,-2.8 2,-0.2 5,-0.3 0.911 111.7 50.8 -71.3 -39.4 45.9 81.1 51.3 121 122 A K H X>S+ 0 0 66 -4,-2.3 4,-3.1 -5,-0.2 5,-0.8 0.934 112.4 47.3 -60.2 -46.8 49.8 81.1 51.4 122 123 A Q H X5S+ 0 0 111 -4,-2.7 4,-1.5 3,-0.2 -1,-0.2 0.928 113.5 48.5 -60.6 -45.3 49.7 80.9 55.2 123 124 A T H <5S+ 0 0 115 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.906 120.9 34.7 -60.8 -44.5 47.1 78.1 55.0 124 125 A A H <5S+ 0 0 16 -4,-2.8 -2,-0.2 -5,-0.1 -1,-0.2 0.889 136.5 13.6 -79.3 -41.6 49.0 76.0 52.5 125 126 A L H ><5S- 0 0 9 -4,-3.1 3,-2.1 -5,-0.3 -3,-0.2 0.563 73.2-160.7-117.4 -17.4 52.6 76.7 53.5 126 127 A G T 3< - 0 0 57 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.520 40.7-127.7 -60.5 132.6 60.4 91.6 29.0 140 141 A P H > S+ 0 0 3 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.886 104.3 50.1 -58.5 -41.9 57.4 89.4 28.5 141 142 A K H > S+ 0 0 125 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.931 110.4 50.1 -62.4 -46.1 57.2 89.7 24.7 142 143 A L H > S+ 0 0 60 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.911 113.2 47.1 -58.1 -41.9 60.9 88.9 24.3 143 144 A G H < S+ 0 0 2 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.878 110.9 50.7 -68.5 -38.3 60.4 85.8 26.5 144 145 A L H < S+ 0 0 65 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.908 104.0 59.2 -66.6 -37.4 57.3 84.7 24.6 145 146 A E H < 0 0 132 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.864 360.0 360.0 -58.0 -38.8 59.2 85.0 21.3 146 147 A R < 0 0 140 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.818 360.0 360.0 -69.6 360.0 61.6 82.5 22.7 147 ! 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 0.0 148 153 A E 0 0 240 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 77.9 51.0 75.0 20.8 149 154 A L - 0 0 100 1,-0.1 2,-0.1 4,-0.1 5,-0.0 -0.460 360.0-129.6 -73.9 142.6 50.5 77.5 23.6 150 155 A D > - 0 0 22 -2,-0.2 4,-1.4 1,-0.1 -95,-0.2 -0.221 36.6 -85.9 -83.7 178.4 48.6 76.5 26.8 151 156 A R T 4 S+ 0 0 36 -97,-2.4 -97,-0.1 1,-0.2 -96,-0.1 0.828 128.1 41.3 -57.4 -38.6 45.7 78.3 28.4 152 157 A I T >4 S+ 0 0 19 1,-0.2 3,-2.2 -98,-0.2 -1,-0.2 0.910 109.6 57.0 -77.2 -42.9 47.9 80.6 30.4 153 158 A E T 34 S+ 0 0 46 1,-0.3 -2,-0.2 -99,-0.1 -1,-0.2 0.738 99.2 64.2 -60.3 -24.3 50.4 81.3 27.7 154 159 A K T 3< S+ 0 0 123 -4,-1.4 -1,-0.3 2,-0.0 -2,-0.2 0.444 77.3 113.5 -82.5 -0.1 47.5 82.5 25.5 155 160 A M S < S- 0 0 56 -3,-2.2 2,-0.1 1,-0.1 5,-0.1 -0.317 78.1 -96.7 -65.3 155.6 46.7 85.4 27.8 156 161 A D >> - 0 0 88 1,-0.1 3,-1.6 3,-0.0 4,-0.8 -0.346 37.7-103.1 -70.7 160.1 47.3 88.9 26.4 157 162 A I H 3> S+ 0 0 70 1,-0.3 4,-2.2 2,-0.2 3,-0.2 0.748 115.0 69.3 -61.3 -27.4 50.5 90.7 27.2 158 163 A S H 3> S+ 0 0 48 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.848 95.7 56.8 -61.0 -31.5 49.0 93.0 29.9 159 164 A F H <> S+ 0 0 1 -3,-1.6 4,-1.9 1,-0.2 -1,-0.2 0.925 110.2 43.5 -60.7 -46.3 48.6 89.9 32.1 160 165 A F H X S+ 0 0 1 -4,-0.8 4,-2.7 2,-0.2 -2,-0.2 0.798 110.6 54.7 -72.3 -31.4 52.3 89.2 31.8 161 166 A E H X S+ 0 0 82 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.911 109.5 47.8 -65.2 -42.8 53.2 92.8 32.4 162 167 A R H X S+ 0 0 58 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.874 112.1 50.5 -62.9 -38.6 51.2 92.7 35.6 163 168 A A H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.920 110.5 48.3 -63.5 -45.5 53.0 89.5 36.5 164 169 A R H X S+ 0 0 58 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.918 108.3 54.9 -61.0 -44.4 56.4 91.1 35.8 165 170 A E H X S+ 0 0 117 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.916 111.5 44.6 -54.2 -44.9 55.4 94.1 37.9 166 171 A R H X S+ 0 0 64 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.921 111.1 52.6 -68.3 -45.8 54.6 91.7 40.9 167 172 A Y H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.920 110.8 48.3 -52.6 -46.0 57.8 89.7 40.4 168 173 A L H X S+ 0 0 44 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.875 108.7 52.7 -67.5 -38.0 59.8 92.9 40.5 169 174 A E H X S+ 0 0 95 -4,-1.9 4,-1.9 -5,-0.2 -1,-0.2 0.942 113.7 44.6 -59.5 -47.9 58.1 94.2 43.6 170 175 A L H X S+ 0 0 46 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.902 110.5 52.9 -64.9 -42.0 58.8 90.9 45.4 171 176 A A H < S+ 0 0 11 -4,-2.6 6,-0.3 1,-0.2 -1,-0.2 0.893 112.3 47.6 -61.1 -37.5 62.5 90.8 44.1 172 177 A N H < S+ 0 0 123 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.851 117.6 39.1 -75.6 -28.8 62.9 94.3 45.5 173 178 A S H < S+ 0 0 88 -4,-1.9 2,-0.7 -5,-0.1 -2,-0.2 0.686 102.7 73.9 -94.2 -18.4 61.4 93.6 48.9 174 179 A D >< - 0 0 56 -4,-2.3 3,-1.9 -5,-0.2 -1,-0.1 -0.860 60.7-161.3-105.2 111.5 62.7 90.0 49.6 175 180 A D T 3 S+ 0 0 164 -2,-0.7 -1,-0.1 1,-0.3 -4,-0.0 0.702 90.7 63.5 -61.4 -22.0 66.4 89.9 50.5 176 181 A S T 3 S+ 0 0 20 -44,-0.1 -43,-2.4 -46,-0.1 2,-0.5 0.344 87.5 87.1 -87.2 6.2 66.4 86.2 49.6 177 182 A V E < -d 133 0A 15 -3,-1.9 2,-0.5 -6,-0.3 -43,-0.2 -0.933 59.2-165.8-109.6 127.6 65.6 87.0 46.0 178 183 A V E -d 134 0A 48 -45,-3.3 -43,-2.7 -2,-0.5 2,-0.4 -0.950 14.3-140.9-111.5 125.1 68.4 87.7 43.5 179 184 A M E -d 135 0A 85 -2,-0.5 2,-0.4 -45,-0.2 -43,-0.2 -0.738 14.0-166.3 -93.0 133.6 67.5 89.2 40.2 180 185 A I E -d 136 0A 7 -45,-3.2 -43,-3.0 -2,-0.4 2,-1.1 -0.934 25.2-124.6-116.3 134.7 69.2 88.2 37.0 181 186 A D E > -d 137 0A 87 -2,-0.4 3,-0.8 -45,-0.2 -43,-0.1 -0.700 28.4-177.1 -78.1 101.0 69.0 90.1 33.7 182 187 A A T 3 + 0 0 0 -45,-2.1 -1,-0.2 -2,-1.1 -44,-0.1 0.365 63.6 86.1 -83.7 5.5 67.7 87.4 31.4 183 188 A A T 3 S+ 0 0 52 -46,-0.3 -1,-0.2 6,-0.0 3,-0.1 0.405 74.6 91.2 -86.7 3.5 67.7 89.6 28.2 184 189 A Q S < S- 0 0 54 -3,-0.8 0, 0.0 1,-0.2 0, 0.0 -0.218 94.3 -71.3 -87.7 179.3 71.4 88.7 27.7 185 190 A S > - 0 0 56 1,-0.1 4,-2.7 -2,-0.1 5,-0.3 -0.339 49.3-108.6 -65.6 156.7 72.9 85.9 25.6 186 191 A I H > S+ 0 0 109 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.909 121.6 56.0 -52.9 -41.1 72.5 82.4 27.2 187 192 A E H > S+ 0 0 141 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.907 110.4 41.8 -58.8 -45.2 76.2 82.5 27.9 188 193 A Q H > S+ 0 0 94 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.875 115.2 49.5 -72.5 -40.3 76.0 85.8 29.8 189 194 A V H X S+ 0 0 14 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.973 112.6 49.0 -60.2 -50.3 72.9 84.9 31.7 190 195 A T H X S+ 0 0 23 -4,-3.0 4,-2.6 -5,-0.3 -2,-0.2 0.919 110.9 50.1 -53.8 -47.4 74.5 81.5 32.6 191 196 A A H X S+ 0 0 22 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.894 110.9 49.1 -59.6 -42.4 77.6 83.3 33.8 192 197 A D H X S+ 0 0 46 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.853 111.0 50.0 -66.3 -39.2 75.6 85.7 36.0 193 198 A I H X S+ 0 0 1 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.963 110.6 49.5 -61.8 -50.5 73.6 82.9 37.5 194 199 A R H X S+ 0 0 82 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.928 114.5 45.7 -55.5 -47.5 76.9 81.0 38.3 195 200 A R H X S+ 0 0 133 -4,-2.3 4,-3.1 2,-0.2 -1,-0.2 0.921 111.8 49.8 -63.1 -46.9 78.3 84.1 39.9 196 201 A A H X S+ 0 0 20 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.898 116.0 43.4 -60.4 -41.9 75.2 85.0 41.9 197 202 A L H X S+ 0 0 0 -4,-2.8 4,-3.0 2,-0.2 5,-0.2 0.928 114.7 48.3 -71.1 -43.8 75.0 81.5 43.3 198 203 A Q H X S+ 0 0 58 -4,-2.9 4,-2.1 -5,-0.3 -2,-0.2 0.946 112.4 50.2 -60.6 -43.6 78.7 81.1 44.0 199 204 A D H < S+ 0 0 99 -4,-3.1 -1,-0.2 -5,-0.2 -2,-0.2 0.891 113.1 46.6 -60.3 -40.4 78.6 84.5 45.7 200 205 A W H >< S+ 0 0 57 -4,-1.9 3,-1.4 -5,-0.2 4,-0.4 0.894 109.7 51.7 -69.7 -43.9 75.7 83.4 47.8 201 206 A L H >< S+ 0 0 26 -4,-3.0 3,-1.2 1,-0.3 -1,-0.2 0.882 103.5 60.3 -59.7 -37.0 77.2 80.0 48.7 202 207 A S T 3< S+ 0 0 88 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.560 106.4 47.6 -71.1 -5.9 80.3 81.8 49.9 203 208 A Q T < S+ 0 0 153 -3,-1.4 -1,-0.2 -4,-0.2 -2,-0.2 0.388 77.2 123.8-113.5 -0.4 78.3 83.8 52.5 204 209 A V < 0 0 49 -3,-1.2 -3,-0.0 -4,-0.4 -4,-0.0 -0.341 360.0 360.0 -61.7 146.4 76.2 81.0 54.1 205 210 A N 0 0 200 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.977 360.0 360.0 72.4 360.0 76.7 80.9 57.9