==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 30-SEP-09 3K2H . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE/THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BABESIA BOVIS; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 1006 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41162.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 668 66.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 86 8.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 128 12.7 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 . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.6 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 . 86 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 109 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 214 21.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 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 3 4 4 2 2 2 0 4 4 0 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 3 1 1 1 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 6 4 4 2 2 0 2 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 0 2 0 0 0 2 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 4 A S 0 0 132 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -51.2 18.5 16.2 -1.5 2 5 A Y > + 0 0 64 130,-0.1 3,-2.2 103,-0.0 4,-0.1 0.093 360.0 149.5-118.2 19.9 18.6 12.4 -2.0 3 6 A E T 3 S+ 0 0 75 1,-0.3 103,-0.1 2,-0.1 0, 0.0 -0.311 79.5 11.1 -49.5 134.0 19.5 11.1 1.5 4 7 A G T 3 S+ 0 0 59 1,-0.1 -1,-0.3 101,-0.0 105,-0.1 0.592 103.7 102.9 65.0 16.0 17.9 7.6 1.9 5 8 A C < + 0 0 0 -3,-2.2 3,-0.2 100,-0.0 -2,-0.1 0.154 53.8 104.7-112.3 17.3 17.1 7.5 -1.9 6 9 A G + 0 0 28 1,-0.2 128,-0.2 -4,-0.1 129,-0.2 -0.174 51.5 53.3 -93.7-174.2 19.8 5.1 -3.1 7 10 A D + 0 0 69 126,-0.3 2,-0.5 1,-0.2 110,-0.3 0.920 65.0 160.6 48.0 47.9 19.8 1.4 -4.2 8 11 A L E -a 135 0A 0 126,-3.3 128,-0.7 -3,-0.2 129,-0.7 -0.873 32.6-139.0 -91.2 134.2 17.0 1.9 -6.7 9 12 A T E -ab 137 118A 0 108,-1.7 110,-3.1 -2,-0.5 2,-0.3 -0.866 12.2-148.5-105.7 122.3 17.0 -1.0 -9.2 10 13 A I E -ab 138 119A 0 127,-1.9 129,-3.3 -2,-0.5 2,-0.4 -0.654 13.6-174.1 -90.2 136.4 16.4 -0.4 -12.9 11 14 A F E +a 139 0A 9 108,-2.1 2,-0.3 -2,-0.3 129,-0.2 -0.991 25.0 152.0-117.1 132.0 14.7 -2.7 -15.4 12 15 A V E -a 140 0A 11 127,-2.1 129,-2.2 -2,-0.4 2,-0.4 -0.966 38.8-139.0-151.6 156.3 14.9 -1.4 -19.0 13 16 A A E -a 141 0A 15 -2,-0.3 2,-0.4 127,-0.2 129,-0.2 -0.998 28.4-165.5-119.4 127.0 14.9 -2.9 -22.5 14 17 A V E -a 142 0A 16 127,-2.8 129,-2.8 -2,-0.4 6,-0.2 -0.946 13.7-140.5-127.5 126.9 17.3 -1.0 -24.9 15 18 A A > - 0 0 4 4,-2.6 3,-2.4 -2,-0.4 131,-0.2 -0.330 39.5 -99.9 -73.8 163.6 17.7 -1.0 -28.7 16 19 A L T 3 S+ 0 0 78 129,-2.6 130,-0.2 1,-0.3 -1,-0.1 0.793 126.5 50.6 -56.1 -32.8 21.2 -1.0 -30.3 17 20 A N T 3 S- 0 0 44 128,-0.4 -1,-0.3 2,-0.1 3,-0.1 0.192 123.6-106.3 -91.8 18.0 21.0 2.8 -30.9 18 21 A K S < S+ 0 0 101 -3,-2.4 135,-2.8 1,-0.3 -2,-0.1 0.418 71.5 148.9 76.5 1.8 19.9 3.3 -27.2 19 22 A V E +J 152 0B 0 133,-0.2 -4,-2.6 128,-0.2 133,-0.3 -0.415 17.3 164.7 -69.0 137.8 16.3 3.9 -28.1 20 23 A I E + 0 0 23 131,-2.9 2,-0.3 1,-0.3 132,-0.2 0.475 61.0 35.5-124.9 -16.2 13.7 2.8 -25.6 21 24 A G E -J 151 0B 9 130,-1.7 129,-1.9 5,-0.2 130,-1.7 -0.988 49.1-175.7-147.7 149.5 10.6 4.7 -26.7 22 25 A H B > S-K 25 0C 64 3,-2.5 3,-1.6 -2,-0.3 127,-0.1 -0.948 79.5 -17.0-148.6 125.0 8.8 5.9 -29.8 23 26 A K T 3 S- 0 0 150 -2,-0.3 3,-0.1 1,-0.3 126,-0.0 0.867 125.7 -57.3 44.7 43.5 5.7 8.0 -29.9 24 27 A N T 3 S+ 0 0 63 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.800 123.2 93.9 58.2 30.0 5.1 7.0 -26.3 25 28 A Q B < S-K 22 0C 122 -3,-1.6 -3,-2.5 45,-0.0 -1,-0.2 -0.911 91.1 -78.6-138.6 168.9 5.1 3.3 -27.1 26 29 A I - 0 0 52 -2,-0.3 -5,-0.2 43,-0.3 4,-0.1 -0.530 39.9-141.3 -67.7 132.0 7.6 0.4 -27.2 27 30 A P S S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 -6,-0.1 0.679 77.9 55.8 -73.9 -17.8 9.7 0.9 -30.5 28 31 A W S S- 0 0 15 -8,-0.1 3,-0.1 119,-0.1 2,-0.1 -0.690 100.4 -86.2-107.2 163.2 9.9 -2.8 -31.4 29 32 A P S S- 0 0 65 0, 0.0 -1,-0.1 0, 0.0 144,-0.1 -0.466 70.0 -81.8 -58.7 144.2 7.3 -5.5 -31.9 30 33 A H - 0 0 111 1,-0.1 2,-0.7 -2,-0.1 3,-0.1 -0.210 35.6-155.4 -56.1 135.1 6.5 -6.9 -28.4 31 34 A I >> - 0 0 5 1,-0.1 4,-2.0 -3,-0.1 3,-0.6 -0.902 6.2-170.1-108.7 96.0 8.8 -9.5 -27.1 32 35 A T H 3> S+ 0 0 89 -2,-0.7 4,-2.1 1,-0.3 5,-0.2 0.841 85.5 62.2 -63.1 -27.9 6.6 -11.4 -24.6 33 36 A H H 3> S+ 0 0 28 2,-0.2 4,-2.5 1,-0.2 -1,-0.3 0.928 103.5 49.1 -58.1 -45.3 9.8 -13.2 -23.3 34 37 A D H <> S+ 0 0 13 -3,-0.6 4,-2.8 1,-0.2 -2,-0.2 0.920 109.3 51.7 -60.7 -43.5 11.1 -9.8 -22.2 35 38 A F H X S+ 0 0 80 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.886 110.5 49.1 -59.2 -37.3 7.8 -9.0 -20.5 36 39 A R H X S+ 0 0 112 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.914 110.3 50.0 -71.2 -43.9 8.0 -12.3 -18.6 37 40 A F H X S+ 0 0 7 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.936 112.6 48.1 -56.1 -50.1 11.6 -11.6 -17.6 38 41 A L H X S+ 0 0 43 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.910 112.1 48.7 -52.9 -51.3 10.5 -8.1 -16.3 39 42 A R H X S+ 0 0 110 -4,-2.5 4,-1.1 1,-0.2 -1,-0.2 0.872 113.8 45.8 -63.0 -41.9 7.5 -9.6 -14.4 40 43 A N H X S+ 0 0 26 -4,-2.6 4,-0.6 2,-0.2 -1,-0.2 0.873 113.2 49.6 -66.7 -41.3 9.6 -12.3 -12.8 41 44 A G H < S+ 0 0 7 -4,-2.6 3,-0.3 -5,-0.2 -2,-0.2 0.880 116.4 41.5 -65.9 -36.9 12.4 -9.8 -11.9 42 45 A T H < S+ 0 0 0 -4,-2.2 16,-0.2 1,-0.2 -1,-0.2 0.610 113.8 49.6 -92.8 -14.0 10.0 -7.3 -10.3 43 46 A T H < S+ 0 0 41 -4,-1.1 2,-0.2 -5,-0.2 -1,-0.2 0.438 80.1 119.7-100.3 -3.7 7.7 -9.7 -8.4 44 47 A Y < - 0 0 77 -4,-0.6 72,-0.1 -3,-0.3 -4,-0.0 -0.474 36.0-179.4 -72.5 132.8 10.4 -11.8 -6.7 45 48 A I - 0 0 24 -2,-0.2 5,-0.0 70,-0.1 -2,-0.0 -0.999 35.1-111.4-124.7 128.0 10.3 -11.8 -2.8 46 49 A P >> - 0 0 38 0, 0.0 4,-2.5 0, 0.0 3,-0.5 -0.380 26.9-121.7 -60.1 137.2 13.0 -13.8 -1.0 47 50 A P H 3> S+ 0 0 97 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.841 111.9 53.0 -50.7 -44.0 11.3 -16.8 0.8 48 51 A E H 3> S+ 0 0 83 1,-0.2 4,-1.3 2,-0.2 -3,-0.0 0.913 112.5 44.3 -55.5 -48.4 12.6 -15.7 4.2 49 52 A V H <> S+ 0 0 52 -3,-0.5 4,-1.7 1,-0.2 -1,-0.2 0.881 111.6 54.9 -65.9 -37.9 11.1 -12.2 3.7 50 53 A L H < S+ 0 0 74 -4,-2.5 6,-0.2 1,-0.2 -2,-0.2 0.869 103.3 52.5 -67.6 -39.6 7.8 -13.7 2.4 51 54 A S H < S+ 0 0 99 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.932 109.4 50.1 -65.0 -42.0 7.1 -16.0 5.3 52 55 A K H < S+ 0 0 86 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.859 132.7 15.0 -62.0 -41.3 7.4 -13.1 7.8 53 56 A N S >< S- 0 0 77 -4,-1.7 3,-1.9 1,-0.1 -1,-0.3 -0.782 70.2-176.4-132.9 92.6 5.0 -10.9 5.7 54 57 A P T 3 S+ 0 0 88 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.527 84.8 50.6 -72.5 -0.6 3.1 -13.1 3.2 55 58 A D T 3 S+ 0 0 139 2,-0.1 -5,-0.1 -5,-0.0 -2,-0.0 0.327 80.5 128.9-108.6 2.7 1.4 -10.0 1.6 56 59 A I < - 0 0 26 -3,-1.9 2,-0.3 -6,-0.2 58,-0.1 -0.264 35.9-175.6 -60.6 140.6 4.6 -8.0 1.1 57 60 A Q - 0 0 67 56,-0.2 58,-2.8 23,-0.0 2,-0.2 -0.919 22.6-115.0-131.5 163.1 5.1 -6.6 -2.4 58 61 A N E -c 80 0A 1 21,-0.5 23,-2.9 -2,-0.3 2,-0.4 -0.489 30.1-119.3 -84.8 166.3 7.8 -4.8 -4.3 59 62 A V E -cd 81 117A 0 57,-2.8 59,-2.8 21,-0.2 2,-0.4 -0.856 17.5-162.6-105.3 140.6 7.4 -1.3 -5.7 60 63 A V E -cd 82 118A 0 21,-2.6 23,-2.8 -2,-0.4 2,-0.5 -0.998 11.1-157.9-120.3 132.2 7.6 -0.3 -9.4 61 64 A I E +cd 83 119A 0 57,-2.5 59,-2.9 -2,-0.4 2,-0.3 -0.928 16.0 170.0-113.9 130.6 8.1 3.4 -10.2 62 65 A F E -c 84 0A 1 21,-3.0 23,-2.4 -2,-0.5 60,-0.3 -0.962 34.1-114.5-129.5 155.3 7.2 5.1 -13.5 63 66 A G E > -c 85 0A 17 58,-1.9 4,-2.0 -2,-0.3 5,-0.2 -0.409 43.3-105.6 -64.6 156.1 6.9 8.4 -15.1 64 67 A R H > S+ 0 0 70 21,-1.2 4,-2.6 1,-0.2 5,-0.2 0.941 120.1 51.5 -49.4 -51.2 3.4 9.5 -16.1 65 68 A K H > S+ 0 0 93 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.892 107.1 51.0 -63.0 -42.2 4.2 8.9 -19.8 66 69 A T H 4 S+ 0 0 38 2,-0.2 4,-0.3 1,-0.2 -1,-0.2 0.889 111.1 49.2 -63.6 -38.3 5.6 5.3 -19.3 67 70 A Y H >< S+ 0 0 33 -4,-2.0 3,-2.5 1,-0.2 -2,-0.2 0.984 109.2 50.8 -60.3 -55.1 2.4 4.3 -17.3 68 71 A E H 3< S+ 0 0 122 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.707 102.5 68.0 -51.2 -21.6 0.2 5.8 -20.1 69 72 A S T 3< S+ 0 0 34 -4,-1.0 -43,-0.3 -5,-0.2 -1,-0.3 0.550 88.6 72.1 -76.9 -14.9 2.4 3.6 -22.4 70 73 A I S < S- 0 0 43 -3,-2.5 5,-0.1 -4,-0.3 -45,-0.0 -0.837 100.5 -89.5-103.1 144.1 1.1 0.3 -21.1 71 74 A P - 0 0 80 0, 0.0 3,-0.5 0, 0.0 4,-0.3 -0.187 29.7-126.8 -45.9 136.9 -2.5 -1.0 -21.9 72 75 A K S S+ 0 0 98 1,-0.2 3,-0.3 2,-0.2 -3,-0.0 0.695 110.1 58.7 -59.2 -17.9 -5.1 0.1 -19.3 73 76 A A S S+ 0 0 102 1,-0.2 -1,-0.2 0, 0.0 -3,-0.0 0.850 102.0 48.7 -81.6 -39.0 -6.0 -3.6 -19.0 74 77 A S S S+ 0 0 67 -3,-0.5 4,-0.4 3,-0.0 -1,-0.2 0.354 101.1 133.9 -79.9 4.4 -2.6 -4.8 -17.9 75 78 A L + 0 0 22 -3,-0.3 2,-0.2 -4,-0.3 19,-0.0 -0.879 43.1 36.3-128.4 147.8 -2.5 -2.0 -15.3 76 79 A P S S- 0 0 59 0, 0.0 3,-0.1 0, 0.0 19,-0.0 0.575 103.0-107.9 -60.6 147.1 -1.9 -1.4 -12.4 77 80 A L > - 0 0 21 -2,-0.2 3,-1.1 1,-0.1 -2,-0.1 -0.284 44.1-105.7 -51.0 125.3 0.9 -4.0 -12.7 78 81 A K T 3 S+ 0 0 156 -4,-0.4 -1,-0.1 1,-0.2 3,-0.1 -0.219 89.5 4.9 -66.2 139.2 -0.2 -7.0 -10.8 79 82 A N T 3 S+ 0 0 98 1,-0.2 -21,-0.5 -3,-0.1 2,-0.3 0.581 110.6 88.7 70.6 11.8 1.2 -8.0 -7.3 80 83 A R E < S-c 58 0A 21 -3,-1.1 2,-0.6 -23,-0.2 -21,-0.2 -0.916 84.4-107.1-131.4 160.6 3.4 -4.9 -7.0 81 84 A I E -c 59 0A 30 -23,-2.9 -21,-2.6 -2,-0.3 2,-0.5 -0.823 38.6-143.3 -86.9 118.8 2.8 -1.4 -5.6 82 85 A N E -c 60 0A 3 -2,-0.6 14,-2.8 12,-0.5 2,-0.5 -0.738 18.3-171.8 -89.9 127.7 2.5 0.9 -8.6 83 86 A V E -ce 61 96A 0 -23,-2.8 -21,-3.0 -2,-0.5 2,-0.4 -0.977 4.5-167.2-125.3 130.5 4.0 4.4 -8.2 84 87 A I E -ce 62 97A 5 12,-2.5 14,-2.6 -2,-0.5 2,-0.4 -0.931 9.8-149.6-115.5 136.5 3.7 7.2 -10.7 85 88 A L E +ce 63 98A 21 -23,-2.4 -21,-1.2 -2,-0.4 2,-0.3 -0.901 35.6 141.2-103.9 135.9 5.7 10.4 -10.7 86 89 A S - 0 0 13 12,-2.5 -2,-0.0 -2,-0.4 14,-0.0 -0.924 44.4-161.4-174.1 144.0 4.0 13.5 -12.1 87 90 A R S S+ 0 0 161 -2,-0.3 12,-0.1 1,-0.1 3,-0.1 0.389 98.4 48.4-108.3 -2.9 3.5 17.2 -11.6 88 91 A T S S+ 0 0 105 1,-0.2 2,-0.4 11,-0.0 -1,-0.1 0.455 106.7 54.0-118.6 -7.3 0.4 17.4 -13.7 89 92 A V + 0 0 56 1,-0.1 -1,-0.2 3,-0.0 3,-0.1 -1.000 50.7 179.9-132.3 135.7 -1.7 14.5 -12.3 90 93 A K + 0 0 94 -2,-0.4 2,-0.4 1,-0.3 7,-0.1 0.762 68.4 33.7-102.1 -34.5 -2.6 14.0 -8.6 91 94 A E + 0 0 84 5,-0.1 -1,-0.3 2,-0.0 5,-0.1 -0.990 52.9 176.3-134.0 133.9 -4.6 10.8 -8.5 92 95 A V > - 0 0 32 3,-0.4 3,-2.3 -2,-0.4 2,-0.1 -0.985 45.5 -97.1-136.2 127.1 -4.5 7.6 -10.6 93 96 A P T 3 S- 0 0 119 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.174 103.7 -8.0 -46.5 107.5 -6.8 4.5 -9.8 94 97 A G T 3 S+ 0 0 65 1,-0.3 -12,-0.5 -2,-0.1 2,-0.3 0.654 113.8 99.8 78.5 17.7 -4.8 2.1 -7.7 95 98 A C S < S- 0 0 19 -3,-2.3 -3,-0.4 -14,-0.1 2,-0.3 -0.861 70.3-122.0-121.0 160.7 -1.5 3.8 -7.9 96 99 A L E -e 83 0A 60 -14,-2.8 -12,-2.5 -2,-0.3 2,-0.4 -0.763 29.4-151.9 -92.6 152.2 0.4 6.0 -5.5 97 100 A V E +e 84 0A 36 -2,-0.3 2,-0.3 -14,-0.2 -12,-0.2 -0.986 15.3 178.5-130.8 127.3 1.3 9.4 -7.0 98 101 A Y E -e 85 0A 26 -14,-2.6 -12,-2.5 -2,-0.4 3,-0.1 -0.934 30.7-139.5-124.3 157.7 4.3 11.6 -6.1 99 102 A E S S+ 0 0 123 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.731 87.5 8.9 -82.5 -26.8 5.5 15.0 -7.4 100 103 A D S > S- 0 0 43 1,-0.1 4,-2.4 -15,-0.0 -1,-0.2 -0.992 71.2-113.1-154.4 162.4 9.1 14.0 -7.3 101 104 A L H > S+ 0 0 0 -2,-0.3 4,-2.9 1,-0.2 5,-0.3 0.859 109.6 54.7 -58.0 -47.1 11.4 11.1 -6.8 102 105 A S H > S+ 0 0 23 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.936 112.0 44.3 -58.9 -49.0 13.0 12.1 -3.5 103 106 A T H > S+ 0 0 71 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.955 113.7 52.8 -55.3 -52.2 9.7 12.5 -1.8 104 107 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.911 111.2 43.0 -52.7 -54.6 8.5 9.2 -3.3 105 108 A I H X S+ 0 0 0 -4,-2.9 4,-2.8 1,-0.2 5,-0.3 0.956 116.4 48.6 -61.9 -50.2 11.4 7.1 -2.1 106 109 A R H X S+ 0 0 98 -4,-2.3 4,-1.9 -5,-0.3 5,-0.3 0.918 112.7 47.6 -52.4 -49.3 11.4 8.7 1.4 107 110 A D H X S+ 0 0 53 -4,-3.2 4,-2.5 -5,-0.2 5,-0.4 0.917 115.0 46.4 -60.6 -43.9 7.6 8.3 1.8 108 111 A L H X S+ 0 0 1 -4,-2.4 4,-2.0 -5,-0.3 -2,-0.2 0.933 114.0 44.8 -64.1 -51.6 7.8 4.7 0.7 109 112 A R H < S+ 0 0 97 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.761 123.4 37.1 -70.5 -25.9 10.8 3.5 2.8 110 113 A A H < S+ 0 0 77 -4,-1.9 -2,-0.2 -5,-0.3 -1,-0.2 0.822 135.6 13.9 -85.7 -35.4 9.4 5.3 6.0 111 114 A N H < S+ 0 0 111 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.2 0.551 108.0 68.4-128.1 -15.8 5.7 4.7 5.6 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-16,-1.2 -0.993 12.1-163.9-116.8 127.1 22.9 -7.3 -15.1 181 184 A Y E -FG 138 162A 47 -43,-2.5 -43,-2.8 -2,-0.4 2,-0.3 -0.928 10.9-170.5 -98.5 141.4 25.1 -4.3 -14.4 182 185 A E E -FG 137 161A 48 -21,-2.6 -21,-2.2 -2,-0.4 2,-0.4 -0.970 33.2-102.1-127.1 150.4 26.2 -3.7 -10.8 183 186 A R E >> - G 0 160A 61 -47,-2.2 3,-1.1 -2,-0.3 4,-0.7 -0.555 33.2-142.3 -64.4 121.9 28.0 -0.7 -9.2 184 187 A K G >4 S+ 0 0 110 -25,-3.0 3,-0.8 -2,-0.4 -1,-0.1 0.871 94.3 57.5 -55.0 -47.0 31.6 -1.9 -8.9 185 188 A D G 34 S+ 0 0 127 -26,-0.4 -1,-0.2 1,-0.2 -25,-0.1 0.609 122.0 26.1 -70.3 -9.1 32.4 -0.4 -5.5 186 189 A C G <4 0 0 66 -3,-1.1 -1,-0.2 -50,-0.1 -2,-0.2 0.295 360.0 360.0-134.2 10.4 29.5 -2.3 -3.8 187 190 A K << 0 0 81 -3,-0.8 -3,-0.1 -4,-0.7 -50,-0.0 0.109 360.0 360.0 -63.3 360.0 29.0 -5.5 -6.0 188 ! 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 0.0 189 196 A P 0 0 134 0, 0.0 5,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 128.9 33.4 -22.4 -0.8 190 197 A P >> - 0 0 84 0, 0.0 3,-0.9 0, 0.0 4,-0.9 -0.182 360.0-116.7 -56.6 149.6 33.3 -24.8 2.2 191 198 A F H >> S+ 0 0 20 1,-0.2 4,-2.8 2,-0.2 3,-0.9 0.860 112.4 65.9 -56.2 -38.2 36.6 -26.4 3.2 192 199 A D H 3> S+ 0 0 27 1,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.870 96.1 57.4 -51.2 -39.9 35.2 -29.9 2.4 193 200 A Q H <4 S+ 0 0 104 -3,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.878 112.3 40.2 -60.0 -35.6 35.0 -28.8 -1.2 194 201 A L H X< S+ 0 0 68 -3,-0.9 3,-0.9 -4,-0.9 5,-0.4 0.910 118.4 44.9 -78.8 -44.8 38.8 -28.1 -1.2 195 202 A L H >< S+ 0 0 4 -4,-2.8 3,-1.9 1,-0.2 -2,-0.2 0.881 105.0 62.9 -65.6 -39.4 39.9 -31.1 0.9 196 203 A M T 3< S+ 0 0 0 -4,-2.7 -1,-0.2 1,-0.3 487,-0.1 0.441 85.9 72.1 -77.0 2.1 37.7 -33.6 -1.0 197 204 A T T < S- 0 0 45 -3,-0.9 -1,-0.3 2,-0.2 -2,-0.1 0.722 97.3-136.7 -76.0 -25.7 39.5 -33.1 -4.2 198 205 A G < + 0 0 10 -3,-1.9 2,-0.2 1,-0.3 -2,-0.1 0.530 69.6 98.3 77.1 6.5 42.4 -35.0 -2.7 199 206 A T S S- 0 0 73 -5,-0.4 -1,-0.3 1,-0.2 -2,-0.2 -0.678 88.2 -39.7-119.0 175.4 44.8 -32.4 -4.1 200 207 A D - 0 0 131 -2,-0.2 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H << S+ 0 0 0 -3,-1.1 16,-2.8 -4,-0.5 17,-0.3 0.401 87.6 122.5-110.4 -3.4 48.1 -24.6 -51.5 305 312 A R S X S- 0 0 93 -4,-0.8 4,-2.6 -3,-0.4 5,-0.2 -0.252 73.7-113.7 -67.0 147.6 51.1 -22.4 -52.3 306 313 A R H > S+ 0 0 78 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.858 114.1 47.5 -46.2 -50.0 54.0 -23.7 -54.3 307 314 A D H > S+ 0 0 93 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.909 112.3 49.3 -65.6 -39.8 56.6 -23.6 -51.5 308 315 A F H > S+ 0 0 9 -6,-0.2 4,-1.2 2,-0.2 6,-0.2 0.920 113.4 46.2 -64.5 -46.4 54.3 -25.3 -49.0 309 316 A L H ><>S+ 0 0 0 -4,-2.6 5,-3.1 2,-0.2 3,-0.7 0.962 114.3 48.6 -57.2 -53.3 53.5 -28.1 -51.5 310 317 A D H ><5S+ 0 0 62 -4,-2.8 3,-2.2 1,-0.2 5,-0.2 0.916 109.4 51.1 -54.0 -49.1 57.2 -28.5 -52.4 311 318 A K H 3<5S+ 0 0 167 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.698 110.4 50.2 -72.3 -18.1 58.4 -28.7 -48.8 312 319 A N T <<5S- 0 0 71 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.175 126.0-101.5 -97.4 18.1 55.8 -31.3 -48.1 313 320 A G T < 5S+ 0 0 57 -3,-2.2 2,-1.5 1,-0.1 3,-0.3 0.451 86.2 127.5 80.5 2.3 56.9 -33.4 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129,-0.1 0.101 123.2-108.2 -86.4 20.6 38.4 -56.3 5.8 523 21 B K < + 0 0 99 -3,-2.2 135,-2.6 1,-0.2 -2,-0.1 0.463 69.7 149.7 66.6 6.1 38.0 -53.3 8.2 524 22 B V E +C 657 0I 0 133,-0.2 -4,-2.7 128,-0.2 133,-0.3 -0.439 17.6 166.4 -68.6 138.2 41.4 -53.7 9.7 525 23 B I E + 0 0 24 131,-3.4 2,-0.3 1,-0.3 132,-0.2 0.445 60.6 34.6-125.7 -9.7 43.1 -50.5 10.9 526 24 B G E -C 656 0I 9 130,-1.6 129,-2.7 5,-0.2 130,-1.6 -0.998 48.7-174.7-153.1 146.5 46.0 -51.8 13.1 527 25 B H B > S-D 530 0J 57 3,-2.6 3,-1.2 -2,-0.3 127,-0.1 -0.952 81.0 -18.4-145.6 117.0 48.6 -54.6 13.1 528 26 B K T 3 S- 0 0 156 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.897 125.6 -56.8 49.7 47.1 51.1 -55.2 16.0 529 27 B N T 3 S+ 0 0 86 1,-0.2 2,-0.3 45,-0.0 -1,-0.3 0.774 122.1 100.8 52.4 30.7 50.4 -51.5 17.1 530 28 B Q B < S-D 527 0J 129 -3,-1.2 -3,-2.6 44,-0.0 -1,-0.2 -0.905 89.0 -84.7-133.4 162.3 51.5 -50.3 13.6 531 29 B I - 0 0 41 43,-0.3 -5,-0.2 -2,-0.3 4,-0.1 -0.543 41.4-137.8 -63.8 132.0 49.7 -49.2 10.5 532 30 B P S S+ 0 0 17 0, 0.0 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-2,-0.2 0.936 113.0 45.3 -56.7 -50.7 44.9 -35.5 3.9 543 41 B L H X S+ 0 0 43 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.900 114.3 49.1 -56.1 -48.0 44.7 -36.2 7.7 544 42 B R H X S+ 0 0 104 -4,-2.7 4,-1.5 -5,-0.2 -2,-0.2 0.949 114.8 43.8 -60.2 -48.6 47.0 -33.3 8.5 545 43 B N H X S+ 0 0 16 -4,-3.3 4,-1.1 1,-0.2 -2,-0.2 0.876 115.1 49.5 -65.1 -40.5 45.0 -31.0 6.3 546 44 B G H < S+ 0 0 6 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.894 115.9 40.7 -63.9 -42.2 41.7 -32.2 7.6 547 45 B T H < S+ 0 0 0 -4,-2.5 16,-0.2 1,-0.2 -1,-0.2 0.657 114.1 50.5 -89.4 -16.0 42.6 -31.9 11.3 548 46 B T H < S+ 0 0 37 -4,-1.5 -1,-0.2 -5,-0.2 15,-0.2 0.734 79.5 121.2 -90.4 -23.5 44.5 -28.6 11.2 549 47 B Y < - 0 0 76 -4,-1.1 72,-0.1 -5,-0.2 -3,-0.0 -0.095 36.0-177.5 -55.5 129.8 41.9 -26.5 9.3 550 48 B I - 0 0 23 70,-0.1 -1,-0.1 13,-0.0 5,-0.0 -0.997 32.2-113.0-123.1 127.4 40.6 -23.4 11.0 551 49 B P > - 0 0 41 0, 0.0 4,-2.3 0, 0.0 5,-0.2 -0.258 25.9-120.1 -54.6 143.2 37.9 -21.3 9.4 552 50 B P H > S+ 0 0 99 0, 0.0 4,-2.2 0, 0.0 5,-0.2 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