==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 03-NOV-09 3KJR . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE/THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BABESIA BOVIS T2BO; . AUTHOR L.LI,W.DU,T.E.EDWARDS,B.L.STAKER,I.PHAN,R.STACY,R.F.ISMAGILO . 993 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41108.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 670 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 85 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 130 13.1 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 . 7 0.7 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 . 91 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 112 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 213 21.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.6 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 5 2 5 2 2 1 2 4 3 0 2 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 4 0 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 . 7 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 5 A Y > 0 0 106 0, 0.0 3,-2.0 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 23.0 1.9 -4.6 -11.2 2 6 A E T 3 + 0 0 78 1,-0.3 103,-0.0 2,-0.1 0, 0.0 -0.407 360.0 6.6 -61.5 130.9 5.5 -5.7 -11.8 3 7 A G T 3 S+ 0 0 58 -2,-0.1 -1,-0.3 1,-0.1 105,-0.1 0.619 104.2 107.2 70.2 15.8 7.8 -4.2 -9.1 4 8 A C < + 0 0 0 -3,-2.0 -2,-0.1 3,-0.0 3,-0.1 0.232 51.4 104.1-109.8 11.5 4.7 -2.7 -7.3 5 9 A G + 0 0 27 1,-0.2 128,-0.2 -4,-0.1 129,-0.1 -0.079 48.2 56.7 -85.3-174.7 4.5 -5.0 -4.3 6 10 A D + 0 0 70 126,-0.3 2,-0.4 1,-0.2 110,-0.4 0.898 64.5 158.9 58.5 45.4 5.4 -4.6 -0.6 7 11 A L E -a 134 0A 0 126,-3.2 129,-0.7 -3,-0.1 128,-0.6 -0.857 32.0-141.4 -98.7 130.9 3.1 -1.5 -0.1 8 12 A T E -ab 136 117A 0 108,-2.1 110,-2.9 -2,-0.4 2,-0.3 -0.830 11.5-149.2-104.3 128.6 2.2 -0.9 3.6 9 13 A I E -ab 137 118A 0 127,-2.1 129,-3.1 -2,-0.5 2,-0.4 -0.720 11.2-169.8 -94.8 140.4 -1.3 0.3 4.6 10 14 A F E +a 138 0A 9 108,-1.9 2,-0.3 -2,-0.3 129,-0.2 -0.996 26.0 152.7-117.6 134.1 -2.3 2.5 7.5 11 15 A V E -a 139 0A 12 127,-1.9 129,-2.5 -2,-0.4 2,-0.5 -0.982 38.3-140.4-154.8 152.6 -6.1 2.6 8.1 12 16 A A E -a 140 0A 18 -2,-0.3 2,-0.4 127,-0.2 129,-0.2 -0.991 29.6-170.4-117.9 125.1 -8.5 3.2 10.9 13 17 A V E -a 141 0A 14 127,-2.8 129,-2.4 -2,-0.5 6,-0.2 -0.956 17.0-137.4-129.8 130.3 -11.6 1.0 10.7 14 18 A A > - 0 0 5 4,-2.6 3,-2.3 -2,-0.4 131,-0.2 -0.251 40.1 -98.3 -72.6 169.2 -15.0 0.8 12.5 15 19 A L T 3 S+ 0 0 78 129,-2.2 130,-0.2 1,-0.3 -1,-0.1 0.837 126.9 49.8 -61.9 -32.7 -16.5 -2.5 13.7 16 20 A N T 3 S- 0 0 49 128,-0.3 -1,-0.3 2,-0.1 129,-0.1 0.122 123.7-105.1 -92.1 20.3 -18.8 -2.5 10.6 17 21 A K S < S+ 0 0 102 -3,-2.3 135,-2.8 1,-0.2 -2,-0.1 0.422 71.0 149.3 74.7 2.5 -15.7 -1.9 8.3 18 22 A V E +J 151 0B 0 133,-0.2 -4,-2.6 128,-0.2 133,-0.3 -0.403 15.4 162.7 -68.5 137.7 -16.7 1.8 7.7 19 23 A I E + 0 0 18 131,-2.6 2,-0.3 1,-0.3 132,-0.2 0.445 61.8 34.2-129.2 -16.1 -13.7 4.2 7.1 20 24 A G E -J 150 0B 9 130,-1.5 129,-1.6 5,-0.2 130,-1.6 -0.991 48.5-174.4-148.1 151.6 -15.5 7.2 5.5 21 25 A H B > S-K 24 0C 52 3,-2.7 3,-2.2 -2,-0.3 127,-0.1 -0.948 81.8 -16.6-147.9 120.1 -18.7 9.2 5.6 22 26 A K T 3 S- 0 0 157 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.909 126.2 -57.2 49.3 47.3 -19.5 12.0 3.1 23 27 A N T 3 S+ 0 0 64 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.672 121.8 96.3 52.5 24.5 -15.8 12.2 2.3 24 28 A Q B < S-K 21 0C 134 -3,-2.2 -3,-2.7 45,-0.0 -1,-0.2 -0.905 88.8 -89.3-128.7 163.7 -14.8 12.8 6.0 25 29 A I - 0 0 99 -2,-0.3 -5,-0.2 -5,-0.2 4,-0.0 -0.594 37.6-138.4 -64.5 128.3 -13.7 10.6 8.8 26 30 A P S S+ 0 0 27 0, 0.0 -1,-0.1 0, 0.0 -6,-0.1 0.629 82.0 51.7 -70.7 -14.2 -16.9 9.4 10.6 27 31 A W S S- 0 0 16 1,-0.1 3,-0.1 119,-0.1 -2,-0.1 -0.853 89.9-106.1-119.9 155.9 -15.6 9.9 14.1 28 32 A P - 0 0 81 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.137 64.6 -46.4 -75.3-179.4 -13.9 12.8 15.7 29 33 A H - 0 0 117 1,-0.1 2,-0.6 -4,-0.0 0, 0.0 -0.144 49.2-156.3 -54.4 130.1 -10.2 13.1 16.5 30 34 A I > - 0 0 6 1,-0.2 4,-2.2 -3,-0.1 3,-0.3 -0.938 8.6-149.8-110.1 110.2 -8.6 10.1 18.2 31 35 A T H > S+ 0 0 58 -2,-0.6 4,-1.5 1,-0.2 -1,-0.2 0.869 90.9 37.4 -51.8 -55.5 -5.5 11.2 20.1 32 36 A H H > S+ 0 0 43 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.809 113.4 58.1 -71.8 -27.9 -3.3 8.0 19.9 33 37 A D H > S+ 0 0 28 -3,-0.3 4,-2.3 2,-0.2 5,-0.2 0.890 104.8 51.0 -64.6 -40.9 -4.4 7.2 16.3 34 38 A F H X S+ 0 0 119 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.927 114.7 42.7 -62.3 -43.9 -3.2 10.6 15.1 35 39 A R H X S+ 0 0 130 -4,-1.5 4,-3.3 -5,-0.2 5,-0.2 0.854 111.3 55.7 -70.3 -38.1 0.2 10.0 16.7 36 40 A F H X S+ 0 0 4 -4,-2.3 4,-3.1 2,-0.2 5,-0.2 0.933 110.3 44.1 -60.1 -53.0 0.4 6.4 15.6 37 41 A L H X S+ 0 0 57 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.947 116.8 46.6 -57.5 -50.6 -0.1 7.3 11.9 38 42 A R H X S+ 0 0 123 -4,-1.9 4,-1.0 -5,-0.2 -2,-0.2 0.942 118.0 42.0 -58.0 -49.4 2.4 10.2 12.1 39 43 A N H X S+ 0 0 25 -4,-3.3 4,-1.4 1,-0.2 3,-0.4 0.908 115.1 50.3 -65.3 -43.6 5.0 8.1 14.0 40 44 A G H < S+ 0 0 8 -4,-3.1 -1,-0.2 -5,-0.2 -2,-0.2 0.860 115.0 41.5 -63.5 -38.2 4.5 5.0 11.9 41 45 A T H < S+ 0 0 0 -4,-2.3 16,-0.2 -5,-0.2 -1,-0.2 0.548 115.5 47.8 -92.7 -10.7 4.9 6.8 8.5 42 46 A T H < S+ 0 0 35 -4,-1.0 -2,-0.2 -3,-0.4 -1,-0.2 0.670 82.5 114.7-100.0 -20.9 7.8 9.1 9.4 43 47 A Y < - 0 0 67 -4,-1.4 -4,-0.0 -5,-0.2 13,-0.0 -0.205 39.4-176.0 -60.6 133.6 10.1 6.6 11.0 44 48 A I - 0 0 20 70,-0.1 5,-0.1 13,-0.0 -1,-0.0 -0.999 34.8-110.6-124.4 127.0 13.5 5.9 9.3 45 49 A P >> - 0 0 27 0, 0.0 4,-2.5 0, 0.0 3,-0.9 -0.316 28.2-120.8 -57.5 138.1 15.7 3.2 10.9 46 50 A P H 3> S+ 0 0 77 0, 0.0 4,-0.9 0, 0.0 0, 0.0 0.828 112.7 51.9 -50.9 -38.3 18.8 4.9 12.4 47 51 A E H 3> S+ 0 0 127 2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.831 110.8 47.1 -67.5 -36.2 21.2 2.8 10.2 48 52 A V H <> S+ 0 0 47 -3,-0.9 4,-1.7 1,-0.2 -1,-0.2 0.873 109.7 53.8 -71.2 -37.9 19.3 3.9 7.1 49 53 A L H < S+ 0 0 74 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.708 104.0 59.1 -67.6 -20.5 19.4 7.5 8.3 50 54 A S H < S+ 0 0 96 -4,-0.9 -1,-0.2 -5,-0.3 -2,-0.2 0.924 108.3 41.5 -71.9 -48.2 23.2 7.0 8.6 51 55 A K H < S+ 0 0 93 -4,-1.4 -2,-0.2 1,-0.3 -1,-0.2 0.719 135.4 18.6 -76.2 -23.3 23.7 6.2 4.9 52 56 A N >< - 0 0 58 -4,-1.7 3,-1.8 -5,-0.1 -1,-0.3 -0.655 64.0-176.5-146.0 94.8 21.2 9.0 3.9 53 57 A P T 3 S+ 0 0 90 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.705 87.4 49.1 -61.9 -23.0 20.4 11.7 6.5 54 58 A D T 3 S+ 0 0 131 2,-0.0 -5,-0.1 0, 0.0 -2,-0.0 0.363 83.1 128.8 -95.8 3.7 17.8 13.4 4.3 55 59 A I < - 0 0 26 -3,-1.8 2,-0.3 -7,-0.2 58,-0.1 -0.255 34.1-178.9 -65.8 147.5 15.9 10.2 3.4 56 60 A Q - 0 0 70 56,-0.2 58,-2.6 -13,-0.0 2,-0.2 -0.931 26.0-111.0-139.1 159.2 12.1 10.1 3.9 57 61 A N - 0 0 0 21,-0.5 23,-3.3 -2,-0.3 2,-0.4 -0.487 30.7-123.6 -81.8 165.9 9.2 7.7 3.5 58 62 A V E -cd 80 116A 0 57,-2.6 59,-2.6 21,-0.2 2,-0.4 -0.914 17.7-162.7-108.2 136.5 6.5 8.2 0.8 59 63 A V E -cd 81 117A 0 21,-2.9 23,-2.9 -2,-0.4 2,-0.4 -0.987 9.5-156.6-118.1 134.2 2.8 8.4 1.7 60 64 A I E -cd 82 118A 0 57,-2.2 59,-3.0 -2,-0.4 2,-0.3 -0.940 11.2-178.9-116.6 133.5 0.2 7.9 -1.1 61 65 A F E -c 83 0A 6 21,-2.4 23,-2.5 -2,-0.4 60,-0.3 -0.976 23.5-128.2-126.1 141.0 -3.4 9.2 -1.2 62 66 A G E > -c 84 0A 13 58,-2.0 4,-2.6 -2,-0.3 3,-0.2 -0.357 42.4 -95.9 -75.3 168.5 -6.3 8.8 -3.8 63 67 A R H > S+ 0 0 78 21,-0.8 4,-2.4 1,-0.2 5,-0.1 0.850 121.8 48.8 -62.1 -40.7 -8.0 11.9 -5.1 64 68 A K H > S+ 0 0 105 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.866 112.3 48.7 -70.5 -35.9 -11.0 11.9 -2.7 65 69 A T H >> S+ 0 0 33 2,-0.2 4,-0.8 1,-0.2 3,-0.5 0.939 110.2 53.5 -64.6 -44.5 -8.7 11.4 0.4 66 70 A Y H >< S+ 0 0 43 -4,-2.6 3,-1.1 1,-0.2 -2,-0.2 0.918 108.2 49.1 -51.4 -49.7 -6.6 14.2 -1.0 67 71 A E H 3< S+ 0 0 98 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.733 102.7 61.2 -67.7 -21.5 -9.7 16.5 -1.1 68 72 A S H << S+ 0 0 55 -4,-1.1 -1,-0.2 -3,-0.5 -2,-0.2 0.719 91.5 85.3 -73.5 -18.8 -10.7 15.6 2.4 69 73 A I S << S- 0 0 33 -3,-1.1 5,-0.1 -4,-0.8 2,-0.0 -0.697 93.1-110.7 -88.6 127.6 -7.3 17.1 3.6 70 74 A P > - 0 0 83 0, 0.0 3,-2.0 0, 0.0 4,-0.4 -0.366 25.4-129.0 -54.6 128.9 -7.2 20.9 4.2 71 75 A K G > S+ 0 0 85 1,-0.3 3,-1.1 2,-0.2 -2,-0.0 0.806 108.4 59.8 -52.7 -31.7 -5.0 22.3 1.4 72 76 A A G 3 S+ 0 0 101 1,-0.2 -1,-0.3 0, 0.0 -3,-0.0 0.765 97.3 59.5 -69.8 -24.8 -2.9 24.1 4.1 73 77 A S G < S+ 0 0 61 -3,-2.0 -1,-0.2 3,-0.0 4,-0.2 0.501 88.4 131.3 -79.4 -6.0 -2.0 20.7 5.8 74 78 A L < + 0 0 20 -3,-1.1 2,-0.1 -4,-0.4 20,-0.1 -0.824 49.3 38.3-105.9 143.4 -0.3 19.4 2.6 75 79 A P S S- 0 0 45 0, 0.0 2,-0.2 0, 0.0 3,-0.1 0.571 91.5-124.4 -72.4 150.0 2.3 18.1 2.1 76 80 A L > - 0 0 40 -2,-0.1 3,-1.1 1,-0.1 -2,-0.1 -0.468 43.6-100.9 -55.7 128.3 2.3 16.1 5.3 77 81 A K T 3 S+ 0 0 164 1,-0.2 -1,-0.1 -4,-0.2 3,-0.1 -0.188 95.9 11.7 -62.6 149.1 5.6 17.1 7.0 78 82 A N T 3 S+ 0 0 100 1,-0.1 -21,-0.5 -3,-0.1 2,-0.3 0.528 110.7 86.5 66.6 13.1 8.7 15.0 6.8 79 83 A R S < S- 0 0 23 -3,-1.1 2,-0.5 -23,-0.2 -21,-0.2 -0.977 83.4-108.9-139.6 151.2 7.4 12.6 4.1 80 84 A I E -c 58 0A 26 -23,-3.3 -21,-2.9 -2,-0.3 2,-0.5 -0.724 39.6-146.0 -78.0 121.0 7.2 12.5 0.3 81 85 A N E -c 59 0A 3 -2,-0.5 14,-3.2 12,-0.5 2,-0.5 -0.831 16.5-172.3 -98.0 125.3 3.5 13.1 -0.5 82 86 A V E -ce 60 95A 0 -23,-2.9 -21,-2.4 -2,-0.5 2,-0.4 -0.968 4.8-164.9-119.1 127.1 2.0 11.4 -3.6 83 87 A I E -ce 61 96A 0 12,-3.4 14,-2.3 -2,-0.5 2,-0.6 -0.926 9.4-149.7-108.4 133.1 -1.5 12.0 -5.0 84 88 A L E +ce 62 97A 17 -23,-2.5 -21,-0.8 -2,-0.4 2,-0.3 -0.901 40.7 131.7-101.8 118.5 -3.1 9.7 -7.5 85 89 A S - 0 0 10 12,-2.4 14,-0.1 -2,-0.6 -2,-0.1 -0.970 47.2-163.7-165.9 144.0 -5.5 11.5 -9.8 86 90 A R S S+ 0 0 178 -2,-0.3 12,-0.1 10,-0.0 -1,-0.1 0.550 101.0 46.4 -98.7 -16.9 -6.5 12.0 -13.4 87 91 A T S S+ 0 0 110 1,-0.1 2,-0.5 11,-0.1 -2,-0.1 0.736 105.4 58.8-102.8 -30.6 -8.4 15.2 -12.7 88 92 A V + 0 0 29 1,-0.1 -3,-0.1 10,-0.0 3,-0.1 -0.897 58.5 176.2 -98.7 132.7 -5.9 17.0 -10.5 89 93 A K + 0 0 90 -2,-0.5 2,-0.4 1,-0.3 7,-0.2 0.722 61.8 27.7-108.8 -28.6 -2.5 17.7 -12.2 90 94 A E + 0 0 82 5,-0.1 -1,-0.3 2,-0.0 5,-0.1 -0.999 51.6 178.2-143.3 130.6 -0.4 19.7 -9.8 91 95 A V > - 0 0 12 3,-0.5 3,-2.5 -2,-0.4 -8,-0.1 -0.966 40.1-111.0-133.0 116.3 -0.4 20.0 -6.0 92 96 A P T 3 S+ 0 0 112 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.194 100.3 5.0 -52.0 128.3 2.2 22.3 -4.4 93 97 A G T 3 S+ 0 0 63 1,-0.2 -12,-0.5 -18,-0.0 2,-0.3 0.458 117.6 93.2 79.4 3.6 4.9 20.3 -2.5 94 98 A C S < S- 0 0 17 -3,-2.5 -3,-0.5 -14,-0.1 2,-0.4 -0.866 71.9-123.2-126.3 157.8 3.4 17.0 -3.7 95 99 A L E -e 82 0A 63 -14,-3.2 -12,-3.4 -2,-0.3 2,-0.4 -0.812 25.3-159.3 -97.0 141.8 3.9 14.5 -6.5 96 100 A V E +e 83 0A 36 -2,-0.4 2,-0.3 -14,-0.2 -12,-0.2 -0.984 12.5 175.1-125.5 131.1 1.0 13.6 -8.7 97 101 A Y E -e 84 0A 33 -14,-2.3 -12,-2.4 -2,-0.4 3,-0.1 -0.960 36.2-126.1-131.6 156.0 0.6 10.5 -10.9 98 102 A E S S+ 0 0 124 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.1 0.776 88.0 0.1 -71.3 -30.7 -2.3 9.2 -13.0 99 103 A D S > S- 0 0 50 1,-0.1 4,-2.1 -16,-0.1 -1,-0.1 -0.981 72.4-101.8-155.5 171.3 -2.4 5.8 -11.3 100 104 A L H > S+ 0 0 0 -2,-0.3 4,-2.9 1,-0.2 5,-0.3 0.919 113.4 49.9 -61.3 -53.7 -0.8 3.5 -8.7 101 105 A S H > S+ 0 0 20 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.885 112.1 49.2 -60.4 -38.7 1.4 1.3 -10.9 102 106 A T H > S+ 0 0 66 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.938 113.1 49.1 -60.3 -47.9 2.9 4.4 -12.7 103 107 A A H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 -2,-0.2 0.930 110.9 46.7 -57.2 -53.8 3.6 6.0 -9.3 104 108 A I H X S+ 0 0 0 -4,-2.9 4,-2.7 1,-0.2 5,-0.2 0.925 114.4 47.8 -62.8 -43.0 5.3 3.0 -7.6 105 109 A R H X S+ 0 0 110 -4,-2.0 4,-1.6 -5,-0.3 -1,-0.2 0.918 114.5 44.9 -65.1 -43.2 7.6 2.3 -10.6 106 110 A D H X>S+ 0 0 54 -4,-2.4 4,-3.0 -5,-0.2 5,-0.6 0.919 114.0 50.5 -67.6 -41.4 8.7 5.9 -11.0 107 111 A L H X5S+ 0 0 1 -4,-2.9 4,-1.8 -5,-0.2 -2,-0.2 0.949 113.1 44.7 -57.0 -51.7 9.2 6.3 -7.2 108 112 A R H <5S+ 0 0 97 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.761 121.2 40.2 -70.6 -23.4 11.3 3.1 -7.0 109 113 A A H <5S+ 0 0 75 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.886 134.2 9.8 -84.4 -41.6 13.3 4.1 -10.1 110 114 A N H <5S+ 0 0 115 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.566 109.4 69.0-124.1 -15.9 13.8 7.8 -9.7 111 115 A V S < - 0 0 17 -60,-0.3 4,-2.8 -2,-0.1 -1,-0.3 0.411 52.4-104.4 -95.6-151.9 -9.0 5.8 0.3 122 126 A S H > S+ 0 0 22 1,-0.2 4,-2.6 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74.4 -21.3 -12.8 32.3 267 279 A L H 3> S+ 0 0 37 -2,-2.1 4,-2.7 1,-0.2 5,-0.2 0.839 72.6 59.3 -51.0 -44.4 -21.0 -9.1 33.3 268 280 A R H 3> S+ 0 0 115 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.899 106.3 48.4 -55.8 -42.4 -24.5 -8.9 34.8 269 281 A S H <> S+ 0 0 16 -3,-0.6 4,-2.4 2,-0.2 -1,-0.2 0.892 110.5 51.4 -64.2 -41.9 -23.5 -11.7 37.2 270 282 A I H X S+ 0 0 0 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.944 112.5 45.9 -57.5 -51.3 -20.2 -9.9 38.1 271 283 A I H X S+ 0 0 4 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.927 112.7 48.9 -61.1 -46.6 -22.1 -6.6 38.8 272 284 A E H X S+ 0 0 22 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.914 111.2 50.6 -64.8 -39.8 -24.9 -8.3 40.9 273 285 A E H X S+ 0 0 16 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.915 111.4 48.3 -59.3 -45.0 -22.3 -10.2 43.0 274 286 A L H X S+ 0 0 1 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.904 109.7 50.5 -66.0 -41.6 -20.4 -7.0 43.7 275 287 A L H X S+ 0 0 28 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.854 110.1 52.8 -62.0 -33.4 -23.5 -5.0 44.7 276 288 A W H <>S+ 0 0 3 -4,-1.7 5,-1.9 -5,-0.2 4,-0.5 0.910 108.8 48.2 -69.6 -45.2 -24.3 -7.9 47.0 277 289 A F H ><5S+ 0 0 0 -4,-2.2 3,-1.5 1,-0.2 -2,-0.2 0.946 111.6 51.6 -54.8 -49.6 -20.8 -7.7 48.6 278 290 A I H 3<5S+ 0 0 6 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.867 105.9 52.3 -62.6 -39.9 -21.3 -3.9 49.0 279 291 A K T 3<5S- 0 0 122 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.592 114.7-119.0 -73.7 -5.5 -24.6 -4.2 50.7 280 292 A G T < 5 + 0 0 10 -3,-1.5 -3,-0.2 -4,-0.5 2,-0.1 0.625 57.5 157.5 82.7 14.6 -23.0 -6.7 53.2 281 293 A S < + 0 0 18 -5,-1.9 41,-0.4 41,-0.1 -1,-0.2 -0.446 30.7 175.4 -81.1 145.7 -25.2 -9.6 52.3 282 294 A T + 0 0 5 53,-0.3 35,-2.2 40,-0.1 2,-0.9 0.123 49.7 115.4-124.6 11.7 -24.3 -13.3 52.9 283 295 A N B > -Q 316 0E 20 52,-0.2 3,-1.5 33,-0.2 4,-0.4 -0.769 48.9-165.5 -89.7 105.0 -27.8 -14.5 51.7 284 296 A G T >> S+ 0 0 3 31,-3.1 4,-2.0 -2,-0.9 3,-0.8 0.734 83.9 71.2 -63.0 -24.2 -27.3 -16.6 48.5 285 297 A N H 3> S+ 0 0 65 30,-0.4 4,-2.6 1,-0.2 -1,-0.3 0.825 86.8 67.1 -60.2 -29.9 -31.0 -16.4 47.8 286 298 A D H <4 S+ 0 0 45 -3,-1.5 4,-0.3 1,-0.2 -1,-0.2 0.854 107.1 39.1 -56.6 -37.8 -30.5 -12.7 47.0 287 299 A L H X4>S+ 0 0 4 -3,-0.8 5,-2.2 -4,-0.4 3,-1.4 0.890 112.5 53.8 -81.8 -45.2 -28.5 -13.7 44.0 288 300 A L H ><5S+ 0 0 32 -4,-2.0 3,-2.2 1,-0.3 -2,-0.2 0.875 101.7 60.6 -56.4 -38.0 -30.6 -16.7 42.9 289 301 A A T 3<5S+ 0 0 83 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.729 106.1 48.6 -63.4 -20.2 -33.7 -14.4 42.9 290 302 A K T < 5S- 0 0 87 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.122 122.7-108.0-103.7 17.5 -31.8 -12.4 40.2 291 303 A N T < 5S+ 0 0 123 -3,-2.2 2,-0.5 1,-0.2 -3,-0.2 0.831 76.8 136.6 58.1 35.1 -31.0 -15.5 38.2 292 304 A V < + 0 0 1 -5,-2.2 3,-0.2 1,-0.1 -1,-0.2 -0.977 25.6 175.3-111.6 118.0 -27.3 -15.3 39.2 293 305 A R > + 0 0 147 -2,-0.5 3,-1.2 1,-0.2 4,-0.5 0.230 41.8 110.4-114.1 11.4 -26.2 -18.9 40.1 294 306 A I T 3 S+ 0 0 44 1,-0.3 -1,-0.2 2,-0.1 4,-0.1 0.730 88.4 37.9 -65.9 -24.5 -22.4 -18.5 40.8 295 307 A W T 3> S+ 0 0 24 -3,-0.2 4,-0.6 -11,-0.1 3,-0.4 0.422 88.7 100.8-101.1 -3.0 -22.8 -19.2 44.6 296 308 A E H X> S+ 0 0 29 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N T 3<5S- 0 0 64 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.294 125.8-107.2 -93.0 8.1 -18.5 -29.0 55.9 308 320 A G T < 5S+ 0 0 53 -3,-2.4 2,-1.1 1,-0.1 3,-0.3 0.508 82.2 128.2 84.8 9.1 -20.4 -29.6 59.2 309 321 A F > < + 0 0 38 -5,-3.1 3,-1.2 1,-0.2 -4,-0.2 -0.414 18.1 146.3 -94.3 61.0 -22.9 -26.8 59.0 310 322 A T T 3 S+ 0 0 89 -2,-1.1 -1,-0.2 1,-0.3 -5,-0.1 0.714 70.3 51.8 -70.5 -22.7 -25.9 -29.0 59.6 311 323 A D T 3 S+ 0 0 162 -3,-0.3 2,-0.3 -7,-0.1 -1,-0.3 0.473 88.6 105.1 -91.5 -3.1 -27.8 -26.2 61.5 312 324 A R S < S- 0 0 31 -3,-1.2 3,-0.1 -11,-0.1 -8,-0.1 -0.626 74.0-120.0 -85.4 133.4 -27.3 -23.6 58.7 313 325 A E > - 0 0 93 -2,-0.3 3,-2.0 1,-0.1 -1,-0.1 -0.379 44.8 -86.0 -63.9 144.7 -30.1 -22.7 56.4 314 326 A E T 3 S+ 0 0 84 1,-0.3 -14,-0.2 -2,-0.1 -29,-0.2 -0.287 115.3 16.8 -55.0 138.0 -29.6 -23.4 52.7 315 327 A H T 3 S+ 0 0 20 -16,-3.0 -31,-3.1 1,-0.2 2,-1.1 0.567 84.0 134.4 66.8 13.7 -27.8 -20.6 50.9 316 328 A D B < -Q 283 0E 2 -3,-2.0 -1,-0.2 -17,-0.3 -33,-0.2 -0.825 37.6-170.2 -85.2 103.5 -26.6 -19.1 54.2 317 329 A L - 0 0 14 -35,-2.2 61,-0.3 -2,-1.1 60,-0.3 0.387 27.0-130.6 -84.6 6.4 -23.0 -18.6 53.0 318 330 A G - 0 0 0 -36,-0.2 2,-2.3 1,-0.1 -1,-0.2 -0.173 57.9 -26.7 70.5-169.8 -21.7 -17.7 56.5 319 331 A P S S+ 0 0 0 0, 0.0 -1,-0.1 0, 0.0 56,-0.1 -0.364 90.3 142.4 -81.0 66.4 -19.5 -14.7 57.2 320 332 A I >> - 0 0 2 -2,-2.3 4,-2.2 3,-0.1 3,-0.7 0.108 65.8 -42.2 -91.3-154.1 -17.9 -14.2 53.8 321 333 A Y H 3> S+ 0 0 7 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.817 131.5 48.8 -46.3 -54.4 -17.0 -11.1 51.8 322 334 A G H 3> S+ 0 0 0 -41,-0.4 4,-1.7 1,-0.2 -1,-0.2 0.892 115.0 45.4 -54.0 -45.8 -20.1 -8.9 52.5 323 335 A F H <> S+ 0 0 1 -3,-0.7 4,-2.9 -5,-0.2 -1,-0.2 0.897 115.8 45.3 -64.7 -44.1 -20.0 -9.5 56.2 324 336 A Q H X S+ 0 0 0 -4,-2.2 4,-0.9 1,-0.2 22,-0.5 0.881 111.9 52.4 -71.3 -35.8 -16.3 -8.9 56.5 325 337 A W H < S+ 0 0 1 -4,-3.0 22,-2.1 -5,-0.3 21,-0.3 0.867 127.7 20.3 -67.0 -36.4 -16.3 -5.8 54.3 326 338 A R H < S+ 0 0 39 -4,-1.7 -2,-0.2 -5,-0.3 -1,-0.2 0.653 136.9 26.7-107.4 -18.6 -19.1 -4.2 56.4 327 339 A H H >< + 0 0 34 -4,-2.9 3,-2.6 -5,-0.2 18,-0.2 -0.034 69.2 173.4-141.7 29.9 -19.1 -5.9 59.8 328 340 A F B 3< S+R 344 0F 1 16,-1.7 16,-3.1 -4,-0.9 3,-0.1 -0.185 75.4 14.5 -50.4 126.5 -15.5 -7.3 60.5 329 341 A G T 3 S+ 0 0 45 1,-0.3 -1,-0.3 14,-0.2 14,-0.2 0.287 93.4 127.6 90.9 -9.2 -15.4 -8.7 64.1 330 342 A A S < S- 0 0 10 -3,-2.6 2,-0.6 12,-0.2 -1,-0.3 -0.365 72.1 -98.2 -70.5 159.4 -19.1 -8.8 64.7 331 343 A E - 0 0 140 -3,-0.1 2,-0.3 -2,-0.1 -1,-0.1 -0.727 37.9-135.4 -80.8 118.3 -20.6 -12.1 65.9 332 344 A Y + 0 0 12 -2,-0.6 3,-0.1 1,-0.2 -1,-0.0 -0.590 34.5 163.0 -74.7 134.0 -22.1 -13.9 62.9 333 345 A L - 0 0 111 1,-0.5 2,-0.3 -2,-0.3 -1,-0.2 0.687 57.2 -51.5-111.1 -77.6 -25.5 -15.3 63.5 334 346 A D > - 0 0 61 -22,-0.1 3,-1.0 -16,-0.1 -1,-0.5 -0.892 58.7 -84.6-153.6-177.7 -27.2 -16.2 60.3 335 347 A M T 3 S+ 0 0 18 -2,-0.3 -53,-0.3 1,-0.2 -52,-0.2 0.538 119.9 58.8 -73.3 -6.4 -28.0 -14.4 57.0 336 348 A H T 3 S+ 0 0 104 -54,-0.1 -1,-0.2 2,-0.1 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0 0 66 -2,-0.2 3,-1.5 1,-0.0 4,-0.3 -0.705 44.8 -94.4-113.5 176.9 18.8 -20.5 67.5 979 491 B I G > S+ 0 0 47 1,-0.3 3,-1.7 -2,-0.2 -2,-0.0 0.894 125.2 58.0 -61.6 -36.6 21.1 -18.0 65.6 980 492 B D G 3 S+ 0 0 129 1,-0.3 -1,-0.3 3,-0.1 3,-0.1 0.645 100.5 58.6 -65.0 -17.7 23.9 -20.7 65.6 981 493 B D G < S+ 0 0 20 -3,-1.5 -13,-2.3 1,-0.2 2,-0.6 0.497 95.5 69.1 -87.1 -4.8 21.5 -23.0 63.7 982 494 B I E < +M 967 0O 6 -3,-1.7 2,-0.5 -4,-0.3 -15,-0.2 -0.881 67.8 175.3-121.8 96.1 21.0 -20.6 60.8 983 495 B V E -M 966 0O 57 -17,-2.1 -17,-3.2 -2,-0.6 2,-0.6 -0.894 20.6-160.8-116.6 123.3 24.2 -20.3 58.8 984 496 B V E -M 965 0O 25 -2,-0.5 2,-0.3 -19,-0.2 3,-0.3 -0.901 20.4-159.5 -99.4 123.3 24.7 -18.3 55.6 985 497 B E E +M 964 0O 82 -21,-3.0 -21,-2.1 -2,-0.6 -312,-0.0 -0.781 60.3 10.8-104.7 147.2 27.8 -19.6 53.7 986 498 B D S S+ 0 0 24 -2,-0.3 2,-0.6 1,-0.2 -1,-0.2 0.837 71.6 174.3 64.7 39.7 29.9 -17.9 51.1 987 499 B Y + 0 0 61 -3,-0.3 2,-0.5 -24,-0.1 -1,-0.2 -0.732 3.6 178.3 -81.8 116.4 28.4 -14.4 51.5 988 500 B V + 0 0 18 -2,-0.6 2,-0.3 -27,-0.5 -28,-0.3 -0.985 11.9 166.4-119.0 123.4 30.4 -12.0 49.3 989 501 B S - 0 0 36 -2,-0.5 -227,-0.2 -227,-0.1 -225,-0.1 -0.963 39.1-111.6-139.0 157.3 29.2 -8.4 49.3 990 502 B H - 0 0 40 -229,-3.0 -227,-0.1 -2,-0.3 3,-0.1 -0.286 65.5 -68.9 -67.5 169.3 30.1 -4.9 48.3 991 503 B P - 0 0 78 0, 0.0 -1,-0.2 0, 0.0 -227,-0.1 -0.169 60.2 -87.3 -65.5 160.3 30.7 -2.6 51.3 992 504 B P - 0 0 82 0, 0.0 -227,-0.1 0, 0.0 -229,-0.0 -0.313 34.9-147.3 -61.1 145.7 27.9 -1.5 53.6 993 505 B I - 0 0 22 -229,-0.3 -43,-0.0 -3,-0.1 -230,-0.0 -0.951 18.1-129.2-118.1 107.4 26.0 1.7 52.5 994 506 B P + 0 0 123 0, 0.0 2,-0.3 0, 0.0 -44,-0.1 -0.287 29.7 177.7 -57.9 135.7 24.8 3.8 55.5 995 507 B M 0 0 25 -45,-0.0 -48,-0.1 -88,-0.0 -2,-0.0 -0.958 360.0 360.0-142.8 122.2 21.1 4.7 55.4 996 508 B A 0 0 102 -2,-0.3 -89,-0.1 -50,-0.3 -50,-0.1 -0.277 360.0 360.0 -59.6 360.0 19.4 6.7 58.3