==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 16-JAN-12 4DBX . COMPND 2 MOLECULE: APH(2")-ID; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS CASSELIFLAVUS; . AUTHOR P.J.STOGIOS,G.MINASOV,K.TAN,B.NOCEK,A.U.SINGER,E.EVDOKIMOVA, . 295 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16034.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 210 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 37 12.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 18 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 115 39.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 1 0 0 0 1 2 0 0 0 1 2 0 0 1 0 0 0 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 1 2 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 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 R 0 0 195 0, 0.0 4,-0.0 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -19.1 23.9 25.3 9.5 2 3 A T + 0 0 62 1,-0.0 2,-0.3 2,-0.0 46,-0.0 0.760 360.0 35.2 -67.7 -24.2 22.5 28.8 9.0 3 4 A Y S S- 0 0 44 43,-0.1 2,-0.2 4,-0.0 -1,-0.0 -0.923 81.7-132.6-124.4 152.2 25.4 29.1 6.6 4 5 A T > - 0 0 77 -2,-0.3 4,-1.9 1,-0.1 5,-0.1 -0.632 32.2-111.9 -89.2 162.2 27.3 26.7 4.4 5 6 A F H > S+ 0 0 87 -2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.896 120.3 56.8 -57.7 -39.7 31.1 26.5 4.5 6 7 A D H > S+ 0 0 125 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.906 105.9 48.7 -57.5 -45.4 31.0 28.0 1.0 7 8 A Q H > S+ 0 0 84 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.882 110.8 51.6 -62.6 -39.9 29.0 31.0 2.1 8 9 A V H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.934 112.1 44.4 -64.1 -47.6 31.4 31.5 5.1 9 10 A E H X S+ 0 0 71 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.896 113.3 52.3 -64.4 -38.3 34.5 31.5 2.9 10 11 A K H X S+ 0 0 108 -4,-2.4 4,-1.6 -5,-0.2 -2,-0.2 0.903 108.6 49.4 -64.6 -42.7 32.8 33.7 0.3 11 12 A A H X S+ 0 0 22 -4,-2.4 4,-1.0 2,-0.2 -1,-0.2 0.918 115.3 43.7 -61.9 -45.2 31.8 36.3 2.9 12 13 A I H >X S+ 0 0 1 -4,-2.0 4,-2.7 1,-0.2 3,-0.5 0.921 110.3 55.3 -67.6 -43.8 35.3 36.5 4.3 13 14 A E H 3< S+ 0 0 128 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.819 99.9 61.7 -60.4 -34.0 37.0 36.5 0.9 14 15 A Q H 3< S+ 0 0 133 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.907 118.2 26.6 -57.8 -44.9 34.9 39.6 -0.2 15 16 A L H << S+ 0 0 60 -4,-1.0 -2,-0.2 -3,-0.5 -1,-0.2 0.706 133.3 35.6 -94.6 -23.7 36.5 41.7 2.6 16 17 A Y >< + 0 0 64 -4,-2.7 3,-1.5 -5,-0.2 -1,-0.2 -0.604 64.4 163.4-130.8 72.7 39.8 39.9 2.9 17 18 A P T 3 S+ 0 0 91 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.625 76.0 51.8 -70.8 -14.3 40.8 38.7 -0.6 18 19 A D T 3 S+ 0 0 161 2,-0.1 2,-0.8 -5,-0.0 -5,-0.1 0.329 83.6 102.8-104.1 5.5 44.4 38.1 0.4 19 20 A F < - 0 0 48 -3,-1.5 2,-0.5 -7,-0.1 -3,-0.1 -0.813 64.1-148.7 -91.3 109.2 43.6 35.9 3.4 20 21 A T - 0 0 96 -2,-0.8 2,-0.7 19,-0.0 -2,-0.1 -0.674 2.7-152.3 -83.6 122.8 44.2 32.2 2.5 21 22 A I + 0 0 33 -2,-0.5 3,-0.1 1,-0.2 -1,-0.0 -0.859 21.8 168.6 -94.9 113.0 41.9 29.7 4.3 22 23 A N + 0 0 126 -2,-0.7 2,-0.3 1,-0.3 -1,-0.2 0.831 68.7 14.6 -92.6 -40.2 43.6 26.4 4.6 23 24 A T - 0 0 63 2,-0.0 16,-2.4 0, 0.0 2,-0.4 -0.995 60.3-178.1-136.8 145.4 41.2 24.7 7.1 24 25 A I E +A 38 0A 34 -2,-0.3 2,-0.3 14,-0.2 14,-0.2 -0.988 11.7 160.1-143.3 129.3 37.7 25.5 8.3 25 26 A E E -A 37 0A 72 12,-1.5 12,-2.5 -2,-0.4 2,-0.6 -0.954 44.3-104.2-140.3 160.9 35.6 23.7 10.9 26 27 A I E +A 36 0A 79 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.803 35.4 176.4 -88.7 121.3 32.6 24.5 13.0 27 28 A S E - 0 0 60 8,-2.4 2,-0.3 -2,-0.6 9,-0.2 0.719 58.9 -13.4 -99.2 -25.7 33.9 25.0 16.6 28 29 A G E -A 35 0A 32 7,-1.5 7,-3.2 2,-0.0 2,-0.4 -0.985 45.2-150.6-168.7 160.8 30.7 26.0 18.4 29 30 A E E +A 34 0A 85 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.942 21.8 171.0-142.2 119.2 27.1 27.1 18.1 30 31 A G - 0 0 40 3,-2.4 -2,-0.0 -2,-0.4 5,-0.0 -0.322 53.0 -85.5-105.4-164.4 25.3 29.3 20.7 31 32 A N S S+ 0 0 69 -2,-0.1 21,-0.1 1,-0.1 3,-0.1 0.767 124.8 31.7 -71.4 -27.2 21.9 31.0 20.7 32 33 A D S S+ 0 0 38 1,-0.2 16,-2.8 20,-0.1 17,-0.6 0.853 121.7 14.3-101.6 -46.2 23.4 34.0 18.9 33 34 A C E - B 0 47A 20 14,-0.3 -3,-2.4 15,-0.1 2,-0.4 -0.883 57.1-128.3-132.6 160.0 26.2 33.0 16.5 34 35 A I E -AB 29 46A 0 12,-2.8 12,-2.8 -2,-0.3 2,-0.5 -0.932 30.7-144.1-102.0 136.7 27.8 30.0 14.8 35 36 A A E -AB 28 45A 15 -7,-3.2 -8,-2.4 -2,-0.4 -7,-1.5 -0.902 12.4-166.9-107.4 130.3 31.6 29.8 15.4 36 37 A Y E -AB 26 44A 0 8,-3.1 8,-3.2 -2,-0.5 2,-0.7 -0.939 14.7-142.1-113.6 130.4 34.1 28.6 12.7 37 38 A E E -AB 25 43A 15 -12,-2.5 -12,-1.5 -2,-0.4 2,-0.5 -0.838 22.6-163.6 -92.2 119.7 37.7 27.8 13.5 38 39 A I E >> -AB 24 42A 0 4,-2.8 3,-2.4 -2,-0.7 4,-2.3 -0.900 64.1 -17.6-113.3 128.0 39.9 28.9 10.7 39 40 A N T 34 S- 0 0 21 -16,-2.4 -1,-0.2 -2,-0.5 -15,-0.1 0.664 106.3 -83.9 56.7 20.5 43.5 27.8 10.1 40 41 A R T 34 S+ 0 0 131 2,-0.2 -1,-0.3 -17,-0.2 3,-0.1 0.707 127.5 82.2 55.7 21.4 43.5 26.6 13.7 41 42 A D T <4 S+ 0 0 96 -3,-2.4 55,-2.6 1,-0.2 2,-0.3 0.599 84.9 41.1-124.4 -28.4 44.4 30.3 14.3 42 43 A F E < -BC 38 95A 34 -4,-2.3 -4,-2.8 53,-0.3 2,-0.6 -0.946 56.9-145.1-132.8 148.7 41.1 32.2 14.3 43 44 A I E -BC 37 94A 32 51,-2.8 51,-3.0 -2,-0.3 2,-0.5 -0.971 20.3-164.2-110.1 116.3 37.6 32.0 15.6 44 45 A F E -BC 36 93A 0 -8,-3.2 -8,-3.1 -2,-0.6 2,-0.5 -0.897 4.4-156.4 -99.2 124.0 35.1 33.6 13.2 45 46 A K E -BC 35 92A 27 47,-2.5 47,-1.3 -2,-0.5 -10,-0.2 -0.876 7.0-169.4-102.6 130.7 31.6 34.2 14.6 46 47 A F E -B 34 0A 4 -12,-2.8 -12,-2.8 -2,-0.5 45,-0.2 -0.980 23.0-124.1-119.3 124.6 28.6 34.5 12.2 47 48 A P E -B 33 0A 0 0, 0.0 -14,-0.3 0, 0.0 3,-0.1 -0.344 10.1-158.8 -67.0 144.4 25.3 35.8 13.6 48 49 A K S S+ 0 0 38 -16,-2.8 2,-0.3 1,-0.2 -15,-0.1 0.540 76.3 0.7 -97.8 -12.6 22.2 33.6 13.2 49 50 A H S > S- 0 0 38 -17,-0.6 4,-1.7 1,-0.1 3,-0.3 -0.963 87.5 -82.3-163.9 174.1 19.8 36.6 13.6 50 51 A S H > S+ 0 0 76 -2,-0.3 4,-1.9 1,-0.2 38,-0.3 0.893 123.8 51.5 -53.0 -48.6 19.7 40.4 14.2 51 52 A R H > S+ 0 0 100 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.864 107.9 51.8 -60.0 -39.9 20.1 40.1 17.9 52 53 A G H > S+ 0 0 0 -3,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.825 107.5 54.0 -66.7 -30.7 23.2 37.9 17.6 53 54 A S H X S+ 0 0 1 -4,-1.7 4,-2.5 -3,-0.2 -2,-0.2 0.883 107.1 50.0 -69.3 -39.3 24.6 40.6 15.2 54 55 A T H X S+ 0 0 87 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.898 111.5 49.7 -63.3 -41.4 24.1 43.2 17.9 55 56 A N H X S+ 0 0 37 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.913 111.4 48.0 -60.7 -46.1 25.8 41.0 20.4 56 57 A L H X S+ 0 0 2 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.903 109.3 53.4 -64.3 -41.8 28.7 40.4 18.0 57 58 A F H X S+ 0 0 107 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.923 110.0 48.3 -56.9 -45.4 29.0 44.2 17.3 58 59 A N H X S+ 0 0 33 -4,-2.1 4,-2.9 1,-0.2 5,-0.2 0.907 108.8 52.9 -62.9 -43.8 29.2 44.8 21.1 59 60 A E H X S+ 0 0 6 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.908 108.9 50.1 -60.2 -42.4 31.9 42.1 21.5 60 61 A V H X S+ 0 0 9 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.944 113.1 46.0 -59.6 -49.2 34.0 43.8 18.8 61 62 A N H X S+ 0 0 50 -4,-2.2 4,-1.4 1,-0.2 -2,-0.2 0.910 115.9 45.0 -61.1 -45.0 33.7 47.2 20.4 62 63 A I H X S+ 0 0 0 -4,-2.9 4,-2.0 2,-0.2 -2,-0.2 0.935 111.1 51.5 -67.5 -46.8 34.4 45.9 23.9 63 64 A L H < S+ 0 0 2 -4,-2.7 4,-0.4 1,-0.2 -1,-0.2 0.856 109.9 50.1 -61.4 -37.3 37.4 43.7 23.0 64 65 A K H < S+ 0 0 122 -4,-1.8 3,-0.4 -5,-0.2 -1,-0.2 0.869 111.3 49.7 -66.9 -36.8 39.1 46.6 21.1 65 66 A R H < S+ 0 0 82 -4,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.808 117.0 38.5 -72.8 -32.7 38.6 48.9 24.1 66 67 A I S >< S+ 0 0 0 -4,-2.0 3,-1.9 -5,-0.1 4,-0.4 0.302 81.7 139.1-104.1 10.0 40.0 46.5 26.7 67 68 A H T 3 S+ 0 0 67 -3,-0.4 9,-0.1 -4,-0.4 -3,-0.1 -0.307 79.2 2.0 -55.3 129.9 42.8 45.1 24.5 68 69 A N T 3 S+ 0 0 144 6,-0.1 -1,-0.3 1,-0.1 -2,-0.0 0.683 106.9 99.7 64.5 22.8 46.0 44.7 26.6 69 70 A K < + 0 0 118 -3,-1.9 -2,-0.1 63,-0.0 -1,-0.1 0.511 64.8 77.2-110.5 -7.8 44.4 45.9 29.8 70 71 A L S S- 0 0 27 -4,-0.4 4,-0.1 2,-0.2 55,-0.1 -0.743 72.4-131.2-116.2 153.2 43.7 42.6 31.6 71 72 A P S S+ 0 0 36 0, 0.0 54,-0.1 0, 0.0 -1,-0.1 0.457 93.6 54.6 -83.0 -1.8 45.8 40.0 33.5 72 73 A L S S- 0 0 21 53,-0.1 -2,-0.2 52,-0.1 140,-0.1 -0.947 98.9 -96.0-123.7 151.4 44.5 37.0 31.5 73 74 A P - 0 0 72 0, 0.0 141,-2.2 0, 0.0 24,-0.0 -0.371 41.9-176.9 -64.8 144.7 44.5 36.6 27.7 74 75 A I - 0 0 22 139,-0.2 141,-0.2 -4,-0.1 -6,-0.1 -0.904 37.4 -80.3-133.8 160.8 41.3 37.7 25.9 75 76 A P - 0 0 9 0, 0.0 2,-0.4 0, 0.0 21,-0.1 -0.302 39.3-140.8 -65.7 149.2 40.5 37.4 22.2 76 77 A E - 0 0 88 19,-0.1 19,-2.0 -9,-0.1 2,-0.5 -0.928 18.2-120.1-109.8 135.6 41.9 40.1 19.8 77 78 A V E +D 94 0A 23 -2,-0.4 17,-0.2 17,-0.2 3,-0.1 -0.628 44.9 154.9 -76.7 120.5 39.8 41.4 17.0 78 79 A V E + 0 0 60 15,-3.1 2,-0.4 -2,-0.5 16,-0.2 0.710 62.1 34.2-114.8 -35.4 41.6 40.7 13.7 79 80 A F E -D 93 0A 14 14,-2.3 14,-3.3 -63,-0.0 2,-0.4 -0.968 62.2-171.5-125.2 138.8 38.8 40.6 11.1 80 81 A T E -D 92 0A 41 -2,-0.4 12,-0.3 12,-0.3 9,-0.0 -0.998 10.5-146.8-130.7 138.4 35.5 42.5 10.9 81 82 A G - 0 0 6 10,-3.2 12,-0.0 -2,-0.4 -69,-0.0 0.048 20.9-115.1 -80.2-164.0 32.5 42.1 8.7 82 83 A X - 0 0 117 1,-0.0 8,-1.7 5,-0.0 2,-0.1 -0.817 34.0 -78.9-130.7 166.4 30.2 44.8 7.3 83 84 A P - 0 0 81 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.455 42.9-176.2 -64.8 139.7 26.5 45.8 7.7 84 85 A S - 0 0 50 3,-3.0 0, 0.0 -2,-0.1 0, 0.0 -0.663 46.3 -99.3-115.9-179.1 23.9 43.8 5.6 85 86 A E S S+ 0 0 208 -2,-0.2 3,-0.1 1,-0.2 -1,-0.0 0.838 128.0 42.8 -69.1 -29.0 20.2 44.5 5.5 86 87 A T S S+ 0 0 84 1,-0.1 2,-0.3 -37,-0.0 -1,-0.2 0.929 122.0 25.6 -76.3 -48.2 19.9 41.7 8.0 87 88 A Y - 0 0 36 -5,-0.1 -3,-3.0 1,-0.1 3,-0.2 -0.762 52.3-144.7-126.3 160.7 22.8 42.5 10.3 88 89 A Q S S+ 0 0 115 1,-0.3 2,-0.3 -38,-0.3 -1,-0.1 0.593 105.5 29.3 -93.5 -16.0 25.0 45.4 11.6 89 90 A X - 0 0 14 1,-0.1 -1,-0.3 -6,-0.1 -33,-0.1 -0.838 67.8-169.2-147.3 97.7 28.0 43.1 11.8 90 91 A S S S- 0 0 26 -8,-1.7 2,-0.3 -2,-0.3 -1,-0.1 0.767 71.3 -27.4 -67.9 -27.0 28.0 40.2 9.3 91 92 A F - 0 0 1 -45,-0.2 -10,-3.2 -38,-0.1 2,-0.3 -0.962 53.4-150.1-170.1 171.6 30.9 38.5 11.0 92 93 A A E -CD 45 80A 0 -47,-1.3 -47,-2.5 -2,-0.3 2,-0.5 -0.980 10.4-145.7-150.3 145.1 34.0 39.0 13.1 93 94 A G E -CD 44 79A 0 -14,-3.3 -15,-3.1 -2,-0.3 -14,-2.3 -0.962 19.1-177.0-119.0 122.8 37.3 37.1 13.3 94 95 A F E -CD 43 77A 5 -51,-3.0 -51,-2.8 -2,-0.5 -17,-0.2 -0.787 35.8 -96.7-113.5 154.9 39.1 36.8 16.6 95 96 A T E -C 42 0A 37 -19,-2.0 2,-0.4 -2,-0.3 -53,-0.3 -0.472 47.0-115.0 -63.0 140.0 42.4 35.2 17.6 96 97 A K - 0 0 51 -55,-2.6 2,-0.6 -58,-0.1 -1,-0.1 -0.649 21.3-151.1 -78.1 132.7 41.9 31.7 18.9 97 98 A I - 0 0 31 -2,-0.4 2,-0.2 2,-0.1 116,-0.1 -0.941 18.6-134.5-102.6 120.0 42.8 31.2 22.5 98 99 A K + 0 0 163 -2,-0.6 2,-0.2 114,-0.1 114,-0.0 -0.465 57.7 77.2 -75.6 143.3 43.8 27.6 23.1 99 100 A G - 0 0 35 -2,-0.2 106,-0.2 104,-0.1 -2,-0.1 -0.783 68.5 -94.8 142.7 173.3 42.4 25.7 26.1 100 101 A V E -E 204 0B 65 104,-2.2 104,-2.8 -2,-0.2 -2,-0.0 -0.873 47.2 -86.3-122.3 155.1 39.2 24.0 27.4 101 102 A P E -E 203 0B 42 0, 0.0 2,-2.2 0, 0.0 102,-0.2 -0.348 36.7-122.6 -61.4 138.2 36.4 25.4 29.5 102 103 A L - 0 0 0 100,-2.7 99,-0.1 97,-0.8 101,-0.1 -0.546 41.8-170.8 -78.2 74.6 37.0 25.1 33.2 103 104 A T > - 0 0 52 -2,-2.2 4,-3.0 1,-0.1 5,-0.2 -0.257 36.5-111.4 -63.9 156.2 33.9 23.1 33.8 104 105 A P H > S+ 0 0 27 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.864 121.6 53.6 -55.8 -34.7 32.9 22.5 37.5 105 106 A L H > S+ 0 0 123 2,-0.2 4,-0.9 1,-0.2 5,-0.1 0.919 110.3 44.5 -66.6 -45.3 33.8 18.8 36.9 106 107 A L H >> S+ 0 0 44 2,-0.2 3,-0.8 1,-0.2 4,-0.7 0.947 114.1 50.9 -63.8 -47.9 37.3 19.7 35.6 107 108 A L H >< S+ 0 0 2 -4,-3.0 3,-1.3 1,-0.2 -2,-0.2 0.925 108.7 50.2 -53.9 -51.1 37.8 22.2 38.5 108 109 A N H 3< S+ 0 0 103 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.641 107.6 54.3 -69.2 -14.1 36.8 19.7 41.2 109 110 A N H << S+ 0 0 128 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.540 88.7 100.4 -93.5 -9.5 39.2 17.1 39.8 110 111 A L S << S- 0 0 19 -3,-1.3 5,-0.1 -4,-0.7 -3,-0.0 -0.403 90.1 -92.0 -69.3 151.4 42.2 19.4 40.0 111 112 A P >> - 0 0 76 0, 0.0 4,-1.6 0, 0.0 3,-0.8 -0.347 41.9-110.5 -55.8 147.0 44.6 19.2 42.9 112 113 A K H 3> S+ 0 0 123 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.822 117.5 56.8 -55.0 -36.5 43.5 21.6 45.7 113 114 A Q H 3> S+ 0 0 141 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.870 106.7 49.2 -64.2 -36.6 46.5 23.9 45.1 114 115 A S H <> S+ 0 0 25 -3,-0.8 4,-1.8 2,-0.2 -1,-0.2 0.826 109.0 52.8 -72.2 -33.6 45.5 24.4 41.4 115 116 A Q H X S+ 0 0 11 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.926 108.9 50.1 -64.0 -46.0 41.9 25.1 42.5 116 117 A N H X S+ 0 0 40 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.890 109.9 50.4 -58.5 -41.0 43.2 27.8 44.9 117 118 A Q H X S+ 0 0 77 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.867 108.1 53.4 -66.2 -36.0 45.3 29.3 42.1 118 119 A A H X S+ 0 0 2 -4,-1.8 4,-2.6 2,-0.2 5,-0.2 0.926 108.6 49.3 -62.9 -44.9 42.2 29.4 39.8 119 120 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.899 112.2 48.7 -59.6 -43.0 40.3 31.3 42.4 120 121 A K H X S+ 0 0 83 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.887 112.5 47.6 -64.8 -41.7 43.1 33.8 42.8 121 122 A D H X S+ 0 0 39 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.891 111.8 48.7 -68.7 -42.2 43.4 34.3 39.1 122 123 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.906 112.0 50.3 -63.0 -41.8 39.7 34.8 38.5 123 124 A A H X S+ 0 0 2 -4,-2.1 4,-2.5 -5,-0.2 -2,-0.2 0.910 111.4 47.5 -62.5 -44.6 39.6 37.3 41.4 124 125 A R H X S+ 0 0 144 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.913 111.5 51.4 -63.8 -43.1 42.6 39.2 40.0 125 126 A F H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.939 113.9 43.5 -56.6 -48.3 41.0 39.2 36.5 126 127 A L H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.890 110.6 54.2 -67.7 -40.8 37.7 40.6 37.9 127 128 A S H X S+ 0 0 47 -4,-2.5 4,-0.5 1,-0.2 -1,-0.2 0.925 114.4 42.1 -59.5 -43.2 39.3 43.2 40.1 128 129 A E H >< S+ 0 0 59 -4,-2.2 3,-0.7 -5,-0.2 4,-0.4 0.915 114.2 50.2 -72.3 -42.6 41.2 44.5 37.1 129 130 A L H >< S+ 0 0 2 -4,-2.7 3,-1.4 1,-0.2 63,-0.3 0.943 111.6 48.6 -56.3 -50.0 38.2 44.4 34.7 130 131 A H H 3< S+ 0 0 16 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.582 107.9 55.9 -70.7 -11.6 35.9 46.2 37.2 131 132 A S T << S+ 0 0 94 -3,-0.7 -1,-0.3 -4,-0.5 -2,-0.2 0.425 77.1 122.2 -98.5 -3.1 38.5 48.9 37.8 132 133 A I S < S- 0 0 23 -3,-1.4 60,-0.5 -4,-0.4 2,-0.3 -0.406 75.1-107.6 -61.9 131.6 38.8 49.8 34.1 133 134 A N - 0 0 121 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.481 33.7-172.2 -65.6 123.3 38.0 53.5 33.5 134 135 A I > + 0 0 51 -2,-0.3 3,-1.4 1,-0.2 -1,-0.1 0.268 52.6 107.1-103.3 9.6 34.5 53.7 31.8 135 136 A S T 3 S+ 0 0 106 1,-0.3 -1,-0.2 0, 0.0 -2,-0.0 0.795 78.4 52.7 -60.0 -30.9 34.4 57.4 31.1 136 137 A G T 3 S+ 0 0 54 -3,-0.3 -1,-0.3 2,-0.1 2,-0.2 0.475 86.2 104.2 -87.6 -3.0 34.9 56.9 27.3 137 138 A F S < S- 0 0 27 -3,-1.4 2,-0.1 1,-0.1 5,-0.0 -0.505 76.5-107.4 -81.8 147.7 32.1 54.4 26.8 138 139 A K > - 0 0 147 -2,-0.2 3,-1.9 1,-0.1 4,-0.3 -0.374 28.2-112.7 -75.0 154.5 28.8 55.4 25.2 139 140 A S G > S+ 0 0 105 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.783 109.4 69.0 -61.9 -31.5 25.7 55.8 27.3 140 141 A N G 3 S+ 0 0 126 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.655 89.5 67.1 -64.2 -13.6 23.8 52.8 25.8 141 142 A L G < S+ 0 0 9 -3,-1.9 81,-2.1 80,-0.1 2,-0.6 0.760 79.7 91.3 -74.7 -27.6 26.4 50.5 27.5 142 143 A V B < S-g 222 0C 73 -3,-1.7 2,-0.3 -4,-0.3 81,-0.2 -0.597 79.9-132.1 -75.0 117.2 25.1 51.5 30.9 143 144 A L - 0 0 67 79,-2.7 2,-1.0 -2,-0.6 3,-0.2 -0.515 6.9-151.2 -73.7 130.3 22.4 49.0 31.9 144 145 A D > + 0 0 98 -2,-0.3 4,-1.9 1,-0.2 5,-0.1 -0.822 19.3 179.7 -96.0 91.1 19.1 50.5 33.3 145 146 A F H > S+ 0 0 58 -2,-1.0 4,-2.1 1,-0.2 -1,-0.2 0.885 76.2 52.9 -63.7 -40.4 18.2 47.5 35.5 146 147 A R H > S+ 0 0 79 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.923 109.1 48.9 -63.3 -44.3 15.0 49.1 36.9 147 148 A E H > S+ 0 0 86 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.890 109.7 53.3 -60.6 -40.1 13.7 49.7 33.3 148 149 A K H X S+ 0 0 50 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.889 111.6 45.2 -60.8 -40.5 14.6 46.1 32.4 149 150 A I H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.929 112.5 50.8 -69.5 -46.0 12.5 44.9 35.4 150 151 A N H X S+ 0 0 62 -4,-3.0 4,-1.1 2,-0.2 -2,-0.2 0.893 113.6 45.5 -55.2 -44.3 9.6 47.3 34.6 151 152 A E H X S+ 0 0 91 -4,-2.5 4,-1.8 2,-0.2 3,-0.4 0.918 111.7 49.9 -69.6 -46.7 9.5 46.1 31.0 152 153 A D H X S+ 0 0 2 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.876 104.2 63.0 -54.9 -40.5 9.8 42.4 31.9 153 154 A N H X S+ 0 0 39 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.867 104.4 44.9 -55.4 -42.9 6.9 43.0 34.4 154 155 A K H X S+ 0 0 161 -4,-1.1 4,-2.2 -3,-0.4 -1,-0.2 0.925 112.8 50.9 -66.3 -46.4 4.5 43.9 31.6 155 156 A K H X S+ 0 0 70 -4,-1.8 4,-2.6 1,-0.2 -2,-0.2 0.871 110.4 48.8 -63.1 -39.5 5.6 41.1 29.4 156 157 A I H X S+ 0 0 0 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.896 109.4 53.9 -65.9 -40.4 5.1 38.5 32.2 157 158 A K H < S+ 0 0 78 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.898 115.3 38.8 -60.8 -43.5 1.7 40.0 32.9 158 159 A K H >< S+ 0 0 163 -4,-2.2 3,-1.4 2,-0.2 4,-0.3 0.949 116.1 49.8 -71.3 -51.1 0.5 39.6 29.3 159 160 A L H 3< S+ 0 0 40 -4,-2.6 3,-0.3 1,-0.3 -2,-0.2 0.814 117.9 39.8 -57.9 -34.1 2.1 36.2 28.6 160 161 A L T >X S+ 0 0 0 -4,-2.0 4,-1.9 -5,-0.2 3,-0.6 0.278 80.3 112.0-104.7 10.5 0.8 34.6 31.8 161 162 A S T <4 S+ 0 0 55 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.865 96.2 19.2 -45.8 -46.9 -2.7 36.2 31.6 162 163 A R T 34 S+ 0 0 221 -4,-0.3 -1,-0.2 -3,-0.3 -2,-0.1 0.305 118.8 66.6-112.3 5.1 -4.4 32.9 30.9 163 164 A E T <4 S+ 0 0 72 -3,-0.6 2,-0.4 1,-0.1 -2,-0.2 0.773 93.4 58.0 -97.7 -33.9 -1.7 30.6 32.2 164 165 A L S < S- 0 0 15 -4,-1.9 -1,-0.1 2,-0.0 2,-0.0 -0.834 77.6-129.1-104.5 136.8 -1.7 31.3 35.9 165 166 A K > - 0 0 149 -2,-0.4 4,-2.4 1,-0.1 3,-0.3 -0.309 42.8 -90.3 -68.5 164.8 -4.6 31.0 38.3 166 167 A G H > S+ 0 0 58 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.869 125.2 42.6 -43.1 -57.1 -5.5 34.0 40.5 167 168 A P H > S+ 0 0 89 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.842 113.1 54.6 -67.3 -32.2 -3.3 33.1 43.5 168 169 A Q H > S+ 0 0 48 -3,-0.3 4,-1.3 1,-0.2 -2,-0.2 0.916 110.0 45.8 -63.3 -46.0 -0.4 32.1 41.3 169 170 A X H X S+ 0 0 24 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.819 107.5 59.0 -67.5 -31.4 -0.4 35.4 39.5 170 171 A K H X S+ 0 0 134 -4,-1.8 4,-2.4 -5,-0.3 -1,-0.2 0.895 103.4 50.6 -65.8 -38.4 -0.7 37.3 42.8 171 172 A K H X S+ 0 0 151 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.832 109.7 51.9 -68.7 -30.4 2.6 35.7 44.0 172 173 A V H X S+ 0 0 5 -4,-1.3 4,-2.1 2,-0.2 -2,-0.2 0.938 109.7 48.7 -65.2 -48.1 4.1 36.9 40.7 173 174 A D H X S+ 0 0 46 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.872 110.6 51.6 -56.6 -41.2 2.8 40.4 41.4 174 175 A D H X S+ 0 0 46 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.897 107.3 53.2 -64.1 -41.8 4.3 40.2 44.9 175 176 A F H X S+ 0 0 32 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.946 112.0 42.8 -60.2 -53.1 7.7 39.2 43.6 176 177 A Y H X S+ 0 0 1 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.891 114.6 50.5 -61.5 -42.9 8.0 42.1 41.2 177 178 A R H X S+ 0 0 116 -4,-2.2 4,-1.0 -5,-0.2 -1,-0.2 0.910 111.4 49.3 -61.9 -41.9 6.6 44.6 43.7 178 179 A D H X S+ 0 0 94 -4,-2.6 4,-0.5 2,-0.2 3,-0.3 0.898 111.0 49.6 -63.1 -42.7 9.1 43.4 46.3 179 180 A I H >< S+ 0 0 3 -4,-2.3 3,-1.0 1,-0.2 6,-0.3 0.921 111.6 48.3 -60.5 -45.3 12.0 43.6 43.8 180 181 A L H 3< S+ 0 0 41 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.648 109.3 53.3 -75.1 -15.6 11.1 47.2 42.9 181 182 A E H 3< S+ 0 0 135 -4,-1.0 2,-0.8 -3,-0.3 -1,-0.3 0.537 94.2 83.2 -91.3 -8.9 10.8 48.2 46.5 182 183 A N X< - 0 0 48 -3,-1.0 3,-1.3 -4,-0.5 4,-0.3 -0.832 57.3-170.8-104.3 105.0 14.3 46.9 47.3 183 184 A E G >> S+ 0 0 81 -2,-0.8 4,-2.9 1,-0.3 3,-1.1 0.602 71.8 85.8 -71.7 -10.2 17.0 49.4 46.4 184 185 A I G 34 S+ 0 0 52 1,-0.3 -1,-0.3 2,-0.2 78,-0.1 0.800 89.3 52.6 -60.6 -26.0 19.8 46.9 47.0 185 186 A Y G <4 S+ 0 0 26 -3,-1.3 -1,-0.3 -6,-0.3 -2,-0.2 0.705 121.4 28.0 -81.4 -19.8 19.3 45.7 43.4 186 187 A F T <4 S+ 0 0 28 -3,-1.1 2,-1.3 -4,-0.3 -2,-0.2 0.646 100.3 80.0-117.4 -24.2 19.6 49.2 41.8 187 188 A K < + 0 0 172 -4,-2.9 2,-0.3 2,-0.1 -1,-0.1 -0.700 66.6 116.2 -94.4 86.1 21.8 51.3 44.1 188 189 A Y S S- 0 0 41 -2,-1.3 36,-0.0 -3,-0.1 -3,-0.0 -0.937 71.8-102.1-142.6 164.1 25.3 50.2 43.1 189 190 A Y - 0 0 216 -2,-0.3 34,-0.1 1,-0.0 -2,-0.1 -0.833 45.8-137.6 -91.2 108.8 28.4 51.8 41.6 190 191 A P + 0 0 61 0, 0.0 2,-0.3 0, 0.0 34,-0.2 -0.273 31.1 163.5 -70.3 149.8 28.4 50.6 38.0 191 192 A C E -H 223 0C 13 32,-2.5 32,-2.8 30,-0.1 2,-0.4 -0.918 49.3 -69.5-149.1 175.4 31.6 49.4 36.2 192 193 A L E +H 222 0C 1 -60,-0.5 2,-0.3 -63,-0.3 30,-0.2 -0.610 58.9 179.5 -71.2 127.2 32.5 47.4 33.1 193 194 A I E -H 221 0C 0 28,-2.8 28,-1.5 -2,-0.4 33,-0.0 -0.908 40.4-128.4-126.7 158.0 31.6 43.8 33.7 194 195 A H - 0 0 0 -2,-0.3 25,-0.3 26,-0.2 -1,-0.1 0.901 33.9-163.4 -68.8 -41.6 31.8 40.6 31.6 195 196 A N S S+ 0 0 53 25,-0.1 -1,-0.1 29,-0.1 22,-0.1 0.390 79.1 54.7 72.3 -2.3 28.1 40.0 32.2 196 197 A D S S+ 0 0 58 20,-0.1 2,-1.0 2,-0.0 5,-0.1 -0.147 72.1 158.1-142.0 43.5 28.2 36.3 31.1 197 198 A F + 0 0 0 30,-0.1 2,-0.3 3,-0.1 -2,-0.1 -0.583 22.7 119.5 -82.8 100.0 31.0 35.3 33.5 198 199 A S S > S- 0 0 11 -2,-1.0 3,-2.6 34,-0.1 4,-0.1 -0.943 75.6 -80.8-155.6 169.6 30.8 31.5 33.9 199 200 A S G > S+ 0 0 8 1,-0.3 3,-1.6 -2,-0.3 -97,-0.8 0.742 117.9 62.3 -50.9 -37.2 32.7 28.3 33.4 200 201 A D G 3 S+ 0 0 95 1,-0.3 -1,-0.3 -99,-0.2 -97,-0.1 0.677 108.2 45.5 -66.2 -13.2 32.0 27.9 29.7 201 202 A H G < S+ 0 0 21 -3,-2.6 14,-2.1 -99,-0.1 2,-0.6 0.227 93.8 86.1-116.2 12.5 33.8 31.2 29.1 202 203 A I E < - F 0 214B 0 -3,-1.6 -100,-2.7 12,-0.2 2,-0.3 -0.964 70.0-150.4-115.2 112.0 36.9 30.5 31.2 203 204 A L E -EF 101 213B 13 10,-2.7 9,-2.4 -2,-0.6 10,-1.0 -0.653 9.8-158.2 -94.0 145.2 39.5 28.6 29.3 204 205 A F E -EF 100 211B 1 -104,-2.8 -104,-2.2 -2,-0.3 2,-0.8 -0.928 17.5-143.9-129.0 140.3 42.0 26.3 31.0 205 206 A D E >> - F 0 210B 43 5,-2.9 4,-1.8 -2,-0.4 5,-1.2 -0.857 13.4-168.3-102.1 99.2 45.4 24.8 30.1 206 207 A T T 45S+ 0 0 87 -2,-0.8 -1,-0.1 1,-0.2 5,-0.1 0.607 83.4 59.8 -65.4 -12.4 45.4 21.2 31.4 207 208 A E T 45S+ 0 0 177 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.893 119.9 24.5 -81.1 -42.8 49.1 20.9 30.9 208 209 A K T 45S- 0 0 155 -3,-0.5 -2,-0.2 2,-0.2 -1,-0.1 0.540 102.4-131.5 -93.1 -10.5 50.1 23.8 33.2 209 210 A N T <5 + 0 0 46 -4,-1.8 2,-0.3 1,-0.2 -3,-0.2 0.892 66.9 116.6 54.9 44.4 46.8 23.4 35.2 210 211 A T E + 0 0 1 1,-0.2 3,-1.5 2,-0.1 -1,-0.1 0.127 39.2 116.1-100.4 17.0 32.4 39.3 25.7 218 219 A G T 3 S+ 0 0 9 1,-0.3 -1,-0.2 -22,-0.1 -160,-0.2 0.726 79.4 45.6 -62.8 -23.6 29.2 39.9 23.7 219 220 A D T 3 S+ 0 0 59 -3,-0.4 -1,-0.3 -25,-0.3 -2,-0.1 0.475 83.1 132.8 -95.4 -4.6 27.1 40.6 26.8 220 221 A A < + 0 0 3 -3,-1.5 2,-0.3 -24,-0.1 -26,-0.2 -0.106 26.7 144.6 -52.1 141.7 29.7 42.9 28.4 221 222 A A E - H 0 193C 6 -28,-1.5 -28,-2.8 -30,-0.1 2,-0.7 -0.954 56.7 -82.1-163.7 176.1 28.3 46.2 29.7 222 223 A I E S+gH 142 192C 4 -81,-2.1 -79,-2.7 -2,-0.3 -30,-0.2 -0.870 78.6 107.3 -95.4 117.7 28.5 48.8 32.4 223 224 A S E - 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