==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 26-JUN-12 4AZT . COMPND 2 MOLECULE: METHYLTRANSFERASE WBDD; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR G.HAGELUEKEN,H.HUANG,J.H.NAISMITH . 436 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19990.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 309 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 54 12.4 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 31 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 133 30.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.1 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 1 2 3 2 0 0 0 1 2 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 0 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 PARALLEL BRIDGES PER LADDER . 0 2 2 2 2 0 2 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 . 2 1 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 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 D > 0 0 144 0, 0.0 4,-1.6 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 144.5 0.1 -37.7 -40.8 2 5 A L H > + 0 0 15 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.894 360.0 61.5 -70.1 -38.2 3.1 -37.9 -38.5 3 6 A N H > S+ 0 0 98 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.879 108.3 45.0 -51.6 -43.3 5.1 -35.2 -40.2 4 7 A T H > S+ 0 0 83 -3,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.904 112.0 49.5 -69.0 -42.2 2.4 -32.7 -39.4 5 8 A L H X S+ 0 0 33 -4,-1.6 4,-0.6 1,-0.2 -2,-0.2 0.907 112.9 48.7 -70.5 -38.1 1.9 -33.8 -35.8 6 9 A V H >< S+ 0 0 2 -4,-3.2 3,-1.7 1,-0.2 -1,-0.2 0.944 108.3 52.6 -63.9 -46.7 5.6 -33.6 -35.2 7 10 A S H 3< S+ 0 0 105 -4,-2.1 -2,-0.2 -5,-0.3 -1,-0.2 0.880 106.8 56.0 -61.9 -30.1 5.9 -30.1 -36.8 8 11 A E H 3< S+ 0 0 98 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.646 78.2 109.7 -81.1 -7.7 3.2 -28.9 -34.5 9 12 A L << - 0 0 11 -3,-1.7 3,-0.2 -4,-0.6 -3,-0.0 -0.420 69.7-140.0 -56.8 131.9 5.0 -30.0 -31.4 10 13 A P S S+ 0 0 85 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.857 90.4 13.0 -62.6 -31.8 6.0 -26.8 -29.6 11 14 A E - 0 0 102 -5,-0.0 2,-1.8 -3,-0.0 3,-0.3 -0.970 64.3-140.2-145.4 132.4 9.2 -28.7 -28.9 12 15 A I + 0 0 34 -2,-0.3 15,-2.7 1,-0.2 16,-0.2 -0.632 40.4 163.0 -82.4 81.2 10.8 -31.9 -30.2 13 16 A Y + 0 0 19 -2,-1.8 15,-2.6 13,-0.2 2,-0.3 0.936 56.3 27.2 -70.3 -45.5 12.0 -32.7 -26.7 14 17 A Q B S-a 28 0A 0 -3,-0.3 15,-0.2 13,-0.2 13,-0.1 -0.742 95.1 -81.8-115.9 161.4 12.7 -36.4 -27.3 15 18 A T - 0 0 13 13,-0.8 2,-0.8 -2,-0.3 48,-0.2 -0.269 49.3-116.0 -44.3 136.5 13.6 -38.8 -30.1 16 19 A I > - 0 0 1 3,-0.5 3,-3.2 46,-0.1 6,-0.2 -0.824 39.1-110.9 -89.8 111.6 10.5 -39.7 -32.1 17 20 A F T 3 S- 0 0 32 -2,-0.8 -1,-0.1 44,-0.4 47,-0.0 -0.168 96.0 -0.8 -52.3 123.7 10.3 -43.5 -31.6 18 21 A G T 3 S+ 0 0 61 1,-0.1 -1,-0.3 2,-0.0 -3,-0.0 0.437 113.5 96.6 80.2 -0.5 11.0 -45.3 -34.8 19 22 A H X + 0 0 30 -3,-3.2 3,-1.8 1,-0.1 -3,-0.5 -0.669 40.1 169.1-125.3 79.5 11.6 -42.1 -36.7 20 23 A P G > + 0 0 81 0, 0.0 3,-1.7 0, 0.0 4,-0.4 0.595 63.3 86.1 -73.1 -11.3 15.2 -41.2 -36.8 21 24 A E G 3 S+ 0 0 106 1,-0.3 3,-0.1 2,-0.1 4,-0.1 0.663 95.8 46.3 -59.2 -15.3 14.7 -38.5 -39.4 22 25 A W G X> S+ 0 0 33 -3,-1.8 4,-1.1 -6,-0.2 3,-0.9 0.401 81.5 97.2-104.5 4.5 14.1 -36.3 -36.3 23 26 A D T <4 S+ 0 0 61 -3,-1.7 3,-0.2 1,-0.3 -2,-0.1 0.807 82.7 54.5 -64.4 -32.9 17.0 -37.4 -34.1 24 27 A G T 34 S+ 0 0 80 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.805 112.0 45.7 -69.0 -28.2 19.1 -34.4 -35.2 25 28 A D T <4 S+ 0 0 101 -3,-0.9 -2,-0.2 -4,-0.1 -1,-0.2 0.640 86.6 108.6 -86.1 -18.7 16.2 -32.2 -34.1 26 29 A A < - 0 0 10 -4,-1.1 -13,-0.2 -3,-0.2 3,-0.2 -0.401 64.4-142.9 -69.6 135.6 15.5 -33.8 -30.7 27 30 A A S S+ 0 0 35 -15,-2.7 2,-0.4 1,-0.2 -13,-0.2 0.933 92.3 23.8 -55.7 -42.8 16.5 -31.7 -27.6 28 31 A R B -a 14 0A 7 -15,-2.6 -13,-0.8 -16,-0.2 -1,-0.2 -0.985 66.5-149.9-133.7 128.0 17.5 -35.0 -25.9 29 32 A D - 0 0 78 -2,-0.4 -14,-0.1 -15,-0.2 -1,-0.1 0.781 24.8-154.8 -66.7 -29.1 18.6 -38.2 -27.6 30 33 A C > + 0 0 6 1,-0.1 4,-2.9 -16,-0.1 5,-0.2 0.301 59.1 113.9 75.4 -5.9 17.2 -40.3 -24.6 31 34 A N H > S+ 0 0 82 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.863 75.8 49.1 -70.9 -33.0 19.5 -43.3 -25.2 32 35 A Q H > S+ 0 0 127 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.967 115.7 41.8 -71.0 -48.8 21.5 -42.9 -22.0 33 36 A R H > S+ 0 0 5 1,-0.2 4,-2.6 2,-0.2 3,-0.2 0.958 114.1 53.6 -59.7 -47.6 18.5 -42.5 -19.8 34 37 A L H X S+ 0 0 27 -4,-2.9 4,-3.0 1,-0.2 5,-0.3 0.920 104.9 53.8 -53.8 -50.1 16.7 -45.4 -21.7 35 38 A D H X S+ 0 0 101 -4,-2.6 4,-1.5 1,-0.2 -1,-0.2 0.911 113.8 43.2 -50.6 -42.7 19.7 -47.8 -21.2 36 39 A L H X S+ 0 0 24 -4,-1.7 4,-1.8 -3,-0.2 -1,-0.2 0.927 114.2 49.3 -72.9 -41.8 19.5 -47.2 -17.5 37 40 A I H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 -2,-0.2 0.881 108.9 51.9 -66.5 -38.8 15.7 -47.4 -17.3 38 41 A T H X S+ 0 0 28 -4,-3.0 4,-2.9 2,-0.2 -1,-0.2 0.908 108.0 53.3 -64.7 -40.7 15.5 -50.7 -19.3 39 42 A E H X S+ 0 0 79 -4,-1.5 4,-2.2 -5,-0.3 -1,-0.2 0.905 112.1 43.6 -58.0 -43.5 18.0 -52.2 -16.9 40 43 A Q H X S+ 0 0 12 -4,-1.8 4,-2.2 2,-0.2 5,-0.3 0.908 112.0 54.0 -74.7 -36.0 15.9 -51.2 -13.9 41 44 A Y H X S+ 0 0 5 -4,-2.9 4,-2.9 2,-0.2 -2,-0.2 0.935 109.2 48.6 -55.3 -50.4 12.8 -52.4 -15.7 42 45 A D H X S+ 0 0 60 -4,-2.9 4,-3.0 1,-0.2 5,-0.2 0.922 110.3 52.2 -55.2 -50.0 14.4 -55.8 -16.3 43 46 A N H X S+ 0 0 20 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.911 114.4 39.7 -52.8 -50.0 15.4 -56.1 -12.6 44 47 A L H X S+ 0 0 5 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.912 115.9 51.7 -74.1 -38.9 12.0 -55.4 -11.2 45 48 A S H X>S+ 0 0 23 -4,-2.9 5,-1.6 -5,-0.3 4,-1.3 0.917 110.7 49.0 -61.1 -43.4 10.3 -57.5 -13.9 46 49 A R H <5S+ 0 0 169 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.912 112.7 49.0 -60.6 -40.6 12.6 -60.4 -13.1 47 50 A A H <5S+ 0 0 42 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.891 116.3 40.3 -71.5 -37.4 11.8 -59.9 -9.3 48 51 A L H <5S- 0 0 47 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.626 106.3-129.8 -84.8 -10.2 8.1 -59.8 -9.9 49 52 A G T <5S+ 0 0 66 -4,-1.3 -3,-0.2 -5,-0.3 -4,-0.1 0.791 74.0 63.5 71.3 29.1 8.3 -62.7 -12.4 50 53 A R S -bc 77 123B 1 20,-2.8 22,-2.6 -2,-0.5 3,-0.7 -0.920 8.6-157.0-120.3 102.6 5.1 -42.3 -17.5 57 60 A L E 3 S+b 78 0B 0 66,-2.8 68,-0.4 -2,-0.6 22,-0.2 -0.712 79.9 4.5 -89.0 120.9 4.4 -38.8 -16.0 58 61 A G T 3 S+ 0 0 0 20,-2.1 -1,-0.3 -2,-0.5 21,-0.3 0.945 81.5 178.5 69.2 53.5 5.0 -35.9 -18.4 59 62 A C X - 0 0 0 19,-2.3 3,-2.5 -3,-0.7 4,-0.3 0.484 6.9-172.4 -78.6 -8.9 5.7 -38.5 -21.2 60 63 A A T 3 S- 0 0 0 1,-0.3 28,-0.3 18,-0.3 -1,-0.2 -0.283 72.1 -1.5 60.8-117.7 6.3 -35.8 -23.9 61 64 A Q T 3 S- 0 0 1 26,-0.1 -44,-0.4 -46,-0.1 -1,-0.3 0.241 101.6-110.6 -95.8 15.4 6.6 -37.7 -27.3 62 65 A G <> + 0 0 0 -3,-2.5 4,-3.1 -46,-0.1 5,-0.4 0.529 69.9 140.7 83.8 4.0 6.3 -41.1 -25.8 63 66 A F H > S+ 0 0 21 -4,-0.3 4,-2.2 1,-0.2 5,-0.1 0.880 76.0 37.0 -55.8 -48.6 9.8 -42.3 -26.3 64 67 A F H > S+ 0 0 0 -5,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.842 117.8 53.2 -72.9 -34.9 10.3 -44.2 -22.9 65 68 A S H > S+ 0 0 1 -6,-0.2 4,-2.6 2,-0.2 5,-0.2 0.972 114.2 39.6 -58.9 -59.5 6.7 -45.4 -22.9 66 69 A L H X S+ 0 0 0 -4,-3.1 4,-2.2 1,-0.2 -2,-0.2 0.892 114.0 55.2 -57.5 -42.2 6.9 -46.9 -26.5 67 70 A S H X S+ 0 0 11 -4,-2.2 4,-0.6 -5,-0.4 -1,-0.2 0.870 113.5 40.9 -64.0 -38.1 10.5 -48.2 -25.8 68 71 A L H ><>S+ 0 0 0 -4,-1.8 5,-2.1 2,-0.2 3,-0.8 0.867 111.8 54.7 -76.0 -37.2 9.2 -50.1 -22.7 69 72 A A H ><5S+ 0 0 5 -4,-2.6 3,-1.7 1,-0.3 30,-0.3 0.863 102.2 61.9 -62.6 -29.2 6.0 -51.2 -24.4 70 73 A S H 3<5S+ 0 0 65 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.834 99.3 51.8 -65.8 -34.3 8.3 -52.6 -27.0 71 74 A K T <<5S- 0 0 87 -3,-0.8 -1,-0.3 -4,-0.6 -2,-0.2 0.214 134.1 -90.1 -84.0 15.2 9.9 -54.9 -24.4 72 75 A G T < 5S+ 0 0 44 -3,-1.7 -3,-0.2 1,-0.3 -2,-0.1 0.514 80.1 143.4 91.0 3.7 6.3 -56.1 -23.4 73 76 A A < - 0 0 1 -5,-2.1 2,-0.6 -22,-0.1 26,-0.5 -0.437 51.4-128.7 -67.1 150.2 5.4 -53.6 -20.7 74 77 A T E -bd 53 99B 68 -22,-2.2 -20,-3.3 -2,-0.1 2,-0.4 -0.919 39.7-170.0 -96.2 120.9 1.8 -52.3 -20.4 75 78 A I E -bd 54 100B 1 24,-2.6 26,-2.2 -2,-0.6 2,-0.4 -0.889 27.7-166.4-121.2 142.5 2.3 -48.5 -20.3 76 79 A V E -bd 55 101B 32 -22,-2.5 -20,-2.8 -2,-0.4 2,-0.4 -0.999 16.6-162.3-118.9 124.9 0.2 -45.4 -19.6 77 80 A G E -bd 56 102B 0 24,-3.1 26,-2.0 -2,-0.4 2,-0.4 -0.918 4.9-167.4-107.1 132.3 1.7 -42.1 -20.7 78 81 A I E +bd 57 103B 8 -22,-2.6 -19,-2.3 -2,-0.4 -20,-2.1 -0.980 16.0 155.4-122.0 132.1 0.4 -38.8 -19.3 79 82 A D E - d 0 104B 0 24,-1.7 26,-1.4 -2,-0.4 6,-0.1 -0.983 38.5-138.5-149.6 146.3 1.2 -35.3 -20.5 80 83 A F S S+ 0 0 78 -2,-0.3 2,-0.6 24,-0.2 24,-0.1 0.433 80.4 86.1 -88.6 4.6 -0.7 -32.0 -20.3 81 84 A Q >> - 0 0 59 1,-0.1 4,-1.9 24,-0.1 3,-0.9 -0.924 66.0-151.6-104.4 118.1 0.0 -30.8 -23.9 82 85 A Q H 3> S+ 0 0 89 -2,-0.6 4,-3.0 1,-0.3 5,-0.2 0.845 96.0 59.6 -49.5 -37.5 -2.5 -32.1 -26.5 83 86 A E H 3> S+ 0 0 71 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.855 104.5 48.3 -66.9 -35.2 0.3 -31.9 -29.1 84 87 A N H <> S+ 0 0 3 -3,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.938 112.9 47.6 -70.8 -45.6 2.5 -34.3 -27.3 85 88 A I H X S+ 0 0 0 -4,-1.9 4,-2.8 1,-0.2 5,-0.3 0.904 106.5 57.7 -64.2 -39.8 -0.3 -36.8 -26.8 86 89 A N H X S+ 0 0 51 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.906 109.5 45.3 -55.4 -40.5 -1.3 -36.6 -30.4 87 90 A V H X S+ 0 0 0 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.943 110.2 54.2 -70.1 -44.3 2.2 -37.6 -31.4 88 91 A C H X S+ 0 0 0 -4,-2.4 4,-2.8 -28,-0.3 5,-0.2 0.922 110.5 46.4 -51.9 -49.2 2.2 -40.4 -28.8 89 92 A R H X S+ 0 0 96 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.914 110.5 51.7 -65.9 -40.3 -1.0 -41.9 -30.2 90 93 A A H X S+ 0 0 19 -4,-2.0 4,-1.0 -5,-0.3 -1,-0.2 0.908 112.7 46.9 -61.3 -38.3 0.1 -41.7 -33.8 91 94 A L H >X S+ 0 0 0 -4,-2.5 4,-0.7 2,-0.2 3,-0.7 0.925 109.9 52.0 -69.9 -45.1 3.3 -43.6 -32.8 92 95 A A H >< S+ 0 0 17 -4,-2.8 3,-1.0 1,-0.2 6,-0.3 0.877 105.8 57.3 -55.1 -36.7 1.4 -46.2 -30.8 93 96 A E H 3< S+ 0 0 149 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.806 100.7 55.0 -68.6 -26.5 -0.7 -46.7 -33.9 94 97 A E H << S+ 0 0 90 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.652 114.1 44.2 -71.1 -15.0 2.4 -47.5 -35.9 95 98 A N S X< S+ 0 0 39 -3,-1.0 3,-2.5 -4,-0.7 -1,-0.2 -0.487 71.1 169.9-125.5 65.3 3.0 -50.2 -33.3 96 99 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.701 73.6 57.2 -63.1 -20.5 -0.4 -51.8 -32.8 97 100 A D T 3 S+ 0 0 158 2,-0.1 2,-0.2 -4,-0.0 -4,-0.1 0.648 81.4 101.0 -78.7 -17.5 0.9 -54.7 -30.6 98 101 A F S < S- 0 0 44 -3,-2.5 2,-1.4 -6,-0.3 -28,-0.1 -0.499 76.7-133.9 -62.2 133.6 2.4 -52.4 -28.0 99 102 A A E +d 74 0B 50 -26,-0.5 -24,-2.6 -30,-0.3 2,-0.4 -0.684 54.3 145.2 -89.9 89.8 0.1 -52.2 -25.0 100 103 A A E -d 75 0B 14 -2,-1.4 2,-0.4 -26,-0.2 -24,-0.2 -0.979 28.5-177.2-136.5 123.8 0.3 -48.4 -24.7 101 104 A E E -d 76 0B 99 -26,-2.2 -24,-3.1 -2,-0.4 2,-0.4 -0.962 6.5-163.7-123.0 146.8 -2.3 -45.7 -23.7 102 105 A F E -d 77 0B 3 -2,-0.4 2,-0.3 -26,-0.2 -24,-0.2 -0.962 7.0-177.7-127.1 142.8 -1.9 -42.0 -23.6 103 106 A R E -d 78 0B 110 -26,-2.0 -24,-1.7 -2,-0.4 2,-0.6 -0.992 29.4-126.1-139.0 141.8 -4.0 -39.3 -21.9 104 107 A V E +d 79 0B 62 -2,-0.3 2,-0.3 -26,-0.2 -24,-0.2 -0.800 60.6 125.5 -78.6 123.1 -4.0 -35.6 -21.7 105 108 A G - 0 0 21 -26,-1.4 2,-0.4 -2,-0.6 -47,-0.1 -0.978 61.3 -96.1-170.8 165.5 -3.9 -34.8 -18.0 106 109 A R > - 0 0 65 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.786 26.6-134.4 -91.1 137.1 -2.2 -33.1 -15.2 107 110 A I H > S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.2 5,-0.3 0.892 105.2 57.7 -54.2 -43.9 0.3 -35.1 -13.1 108 111 A E H > S+ 0 0 14 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.926 111.0 41.9 -54.2 -48.9 -1.1 -33.6 -9.9 109 112 A E H > S+ 0 0 128 2,-0.2 4,-1.2 1,-0.2 -2,-0.2 0.925 113.1 52.5 -65.6 -47.5 -4.6 -35.0 -10.7 110 113 A V H >X S+ 0 0 29 -4,-2.5 3,-0.8 1,-0.2 4,-0.6 0.934 109.9 48.0 -55.0 -47.0 -3.4 -38.3 -12.0 111 114 A I H >< S+ 0 0 0 -4,-2.7 3,-1.0 1,-0.3 -1,-0.2 0.891 108.2 55.3 -65.3 -39.6 -1.3 -39.0 -8.8 112 115 A A H 3< S+ 0 0 73 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.804 113.1 44.4 -58.7 -27.0 -4.3 -38.1 -6.6 113 116 A A H << S+ 0 0 68 -4,-1.2 -1,-0.2 -3,-0.8 -2,-0.2 0.441 85.9 116.4-101.8 -1.9 -6.3 -40.7 -8.6 114 117 A L << - 0 0 9 -3,-1.0 2,-0.4 -4,-0.6 -3,-0.0 -0.332 52.3-146.4 -68.1 151.1 -3.8 -43.6 -8.6 115 118 A E > - 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0 0 73 0, 0.0 3,-1.9 0, 0.0 4,-0.3 -0.374 38.3-115.0 -56.4 147.9 48.4 -54.1 36.9 401 434 A V G > S+ 0 0 71 1,-0.3 3,-1.5 2,-0.2 -2,-0.1 0.758 110.9 66.0 -61.8 -33.9 47.3 -52.4 33.8 402 435 A E G 3 S+ 0 0 173 1,-0.3 -1,-0.3 -35,-0.0 -3,-0.0 0.597 99.6 57.1 -64.1 -12.5 49.2 -54.6 31.3 403 436 A R G < S+ 0 0 140 -3,-1.9 2,-0.5 2,-0.0 -1,-0.3 0.595 78.6 112.1 -95.8 -8.9 46.9 -57.4 32.5 404 437 A W < + 0 0 12 -3,-1.5 2,-0.3 -4,-0.3 -33,-0.1 -0.505 40.8 120.0 -67.8 117.9 43.6 -55.7 31.6 405 438 A N S > S- 0 0 46 -2,-0.5 4,-2.3 -34,-0.1 5,-0.1 -0.927 72.8 -91.2-163.6-179.7 41.8 -57.4 28.8 406 439 A F H > S+ 0 0 3 -2,-0.3 4,-2.6 2,-0.2 -79,-0.2 0.817 118.7 57.1 -78.5 -30.3 38.6 -59.2 28.0 407 440 A V H > S+ 0 0 58 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.956 112.8 44.1 -58.4 -46.5 39.6 -62.7 28.9 408 441 A L H > S+ 0 0 20 2,-0.2 4,-3.2 -5,-0.2 5,-0.3 0.932 111.8 52.1 -63.6 -48.6 40.4 -61.3 32.4 409 442 A L H X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.912 113.6 44.9 -53.6 -45.5 37.2 -59.3 32.5 410 443 A L H X S+ 0 0 25 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.923 112.8 50.3 -66.2 -45.8 35.2 -62.4 31.7 411 444 A A H X S+ 0 0 48 -4,-3.0 4,-1.0 1,-0.2 -2,-0.2 0.945 113.6 44.3 -62.6 -46.6 37.2 -64.6 34.1 412 445 A L H < S+ 0 0 28 -4,-3.2 3,-0.3 1,-0.2 4,-0.2 0.869 111.2 56.3 -64.9 -32.3 36.7 -62.2 37.0 413 446 A F H >< S+ 0 0 3 -4,-1.8 3,-1.3 -5,-0.3 4,-0.2 0.932 104.9 51.4 -63.4 -44.5 33.0 -61.7 36.1 414 447 A E H 3< S+ 0 0 105 -4,-2.5 -1,-0.2 1,-0.3 3,-0.2 0.761 117.6 38.5 -63.7 -23.3 32.4 -65.5 36.3 415 448 A K T >X S+ 0 0 113 -4,-1.0 3,-2.5 -3,-0.3 4,-0.7 0.266 78.5 118.8-108.1 10.7 33.9 -65.6 39.8 416 449 A K G X4 + 0 0 14 -3,-1.3 3,-0.7 1,-0.3 -1,-0.1 0.770 67.5 62.5 -54.2 -28.6 32.5 -62.3 41.1 417 450 A A G 34 S+ 0 0 91 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.702 107.2 45.3 -70.5 -15.5 30.5 -64.0 43.9 418 451 A K G <4 S+ 0 0 162 -3,-2.5 -1,-0.2 -30,-0.1 -2,-0.2 0.532 89.7 105.2-100.8 -11.3 33.8 -65.2 45.5 419 452 A L S << S- 0 0 34 -4,-0.7 -27,-0.1 -3,-0.7 -28,-0.1 -0.383 83.0 -90.4 -71.7 150.4 35.7 -62.0 45.2 420 453 A P - 0 0 82 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 -0.130 49.6 -91.4 -56.7 156.4 36.3 -59.9 48.3 421 454 A S > - 0 0 16 1,-0.2 3,-2.1 -3,-0.1 4,-0.3 -0.605 29.7-152.8 -75.9 111.3 33.8 -57.2 49.3 422 455 A A G > S+ 0 0 12 -2,-0.7 3,-2.1 1,-0.3 5,-0.3 0.862 92.4 60.2 -50.3 -40.1 34.8 -53.8 47.7 423 456 A E G 3 S+ 0 0 152 1,-0.3 -1,-0.3 3,-0.1 -2,-0.1 0.580 94.6 64.6 -73.4 -2.1 33.1 -51.8 50.4 424 457 A Q G < S+ 0 0 150 -3,-2.1 -1,-0.3 3,-0.0 2,-0.2 0.544 97.6 69.3 -94.0 -6.2 35.4 -53.4 53.0 425 458 A Q S < S- 0 0 68 -3,-2.1 3,-0.2 -4,-0.3 0, 0.0 -0.645 96.7-103.4-107.2 170.7 38.4 -51.7 51.5 426 459 A R S S+ 0 0 247 1,-0.4 2,-0.2 -2,-0.2 3,-0.1 0.507 81.1 157.1 -37.1 -30.7 39.7 -48.1 51.2 427 460 A G + 0 0 20 -5,-0.3 -1,-0.4 1,-0.2 -4,-0.1 -0.597 2.9 84.0 -98.7 -49.4 38.5 -48.8 48.6 428 461 A A > + 0 0 38 -3,-0.2 3,-2.7 -2,-0.2 -1,-0.2 -0.340 26.8 97.9-162.0 -70.5 37.5 -46.8 46.7 429 462 A T T >> S+ 0 0 85 1,-0.3 4,-1.7 2,-0.2 3,-1.4 0.558 84.1 73.3 14.4 -72.9 38.4 -44.4 44.0 430 463 A E H 3> S+ 0 0 7 1,-0.3 4,-1.8 2,-0.2 5,-0.3 0.772 92.1 61.8 -48.7 -28.8 37.5 -46.5 41.0 431 464 A Q H <> S+ 0 0 45 -3,-2.7 4,-2.3 1,-0.2 -1,-0.3 0.971 107.8 41.2 -54.2 -54.3 33.9 -45.9 41.9 432 465 A W H <> S+ 0 0 174 -3,-1.4 4,-2.1 -4,-0.2 -2,-0.2 0.811 110.2 58.1 -69.6 -30.5 34.2 -42.2 41.4 433 466 A I H X S+ 0 0 59 -4,-1.7 4,-1.3 2,-0.2 -1,-0.2 0.981 112.6 37.2 -63.5 -60.0 36.3 -42.4 38.3 434 467 A I H X S+ 0 0 0 -4,-1.8 4,-1.3 1,-0.2 3,-0.5 0.901 114.8 55.9 -57.4 -44.2 33.8 -44.4 36.3 435 468 A A H < S+ 0 0 49 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.897 105.6 54.4 -60.1 -40.0 30.9 -42.5 37.8 436 469 A Q H < S+ 0 0 156 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.805 106.8 48.2 -63.9 -33.8 32.5 -39.3 36.6 437 470 A E H < 0 0 98 -4,-1.3 -2,-0.2 -3,-0.5 -3,-0.1 0.995 360.0 360.0 -67.8 -71.8 32.8 -40.4 32.9 438 471 A T < 0 0 99 -4,-1.3 -61,-0.0 -65,-0.0 -65,-0.0 0.328 360.0 360.0 -6.8 360.0 29.3 -41.6 32.5 439 ! 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 0.0 440 1472 A X 0 0 30 0, 0.0 -380,-0.1 0, 0.0 -381,-0.1 0.000 360.0 360.0 360.0 360.0 10.0 -36.4 -20.6