==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 19-APR-12 4EQZ . COMPND 2 MOLECULE: HISTONE-LYSINE N-METHYLTRANSFERASE, H3 LYSINE-79 . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.K.WERNIMONT,W.TEMPEL,W.YU,Y.LI,K.T.NGUYEN,A.FEDERATION,J.M . 332 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17269.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 225 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 6.0 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 . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 11 3.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 119 35.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 1 0 1 0 1 1 2 2 0 0 0 2 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 2 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 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 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 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 L 0 0 149 0, 0.0 17,-2.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 134.5 57.8 46.6 -10.0 2 6 A E E -A 17 0A 86 15,-0.3 2,-0.4 57,-0.0 13,-0.0 -0.967 360.0-133.3-156.0 166.6 54.9 46.7 -7.5 3 7 A L E -A 16 0A 5 13,-2.7 13,-3.0 -2,-0.3 2,-0.4 -0.954 21.1-165.0-126.2 147.0 53.9 47.4 -3.9 4 8 A R E -A 15 0A 116 -2,-0.4 2,-0.4 11,-0.2 11,-0.2 -0.987 9.1-161.1-136.7 143.4 51.7 45.1 -1.8 5 9 A L E -A 14 0A 0 9,-2.4 9,-2.7 -2,-0.4 2,-0.2 -0.995 20.5-133.2-124.3 126.5 49.8 45.6 1.4 6 10 A K - 0 0 82 -2,-0.4 6,-0.1 7,-0.2 67,-0.0 -0.524 24.9-113.6 -74.6 142.2 48.6 42.7 3.4 7 11 A S > - 0 0 1 4,-0.7 3,-1.6 -2,-0.2 193,-0.1 -0.543 16.4-130.8 -70.8 139.1 45.1 42.6 4.7 8 12 A P T 3 S+ 0 0 0 0, 0.0 79,-0.2 0, 0.0 -1,-0.1 0.673 108.6 39.8 -65.9 -16.4 44.8 42.8 8.5 9 13 A V T 3 S- 0 0 44 190,-0.7 191,-0.1 189,-0.1 192,-0.0 0.078 122.6 -95.8-118.5 21.4 42.4 39.9 8.4 10 14 A G S < S+ 0 0 59 -3,-1.6 189,-0.1 1,-0.2 -4,-0.0 0.609 73.0 143.0 79.3 13.0 44.0 37.6 5.7 11 15 A A - 0 0 39 188,-0.3 -4,-0.7 1,-0.2 -1,-0.2 -0.270 68.7 -66.3 -68.4 172.9 42.0 38.7 2.7 12 16 A E - 0 0 162 1,-0.1 -1,-0.2 -6,-0.1 -2,-0.0 -0.261 65.9 -96.7 -62.3 148.0 44.1 38.9 -0.6 13 17 A P - 0 0 40 0, 0.0 2,-0.4 0, 0.0 -7,-0.2 -0.308 29.3-114.7 -69.3 152.5 46.7 41.6 -0.6 14 18 A A E -A 5 0A 9 -9,-2.7 -9,-2.4 -3,-0.1 2,-0.5 -0.738 37.1-162.4 -79.1 131.9 46.2 45.0 -2.1 15 19 A V E -A 4 0A 61 -2,-0.4 -11,-0.2 -11,-0.2 -13,-0.0 -0.981 10.8-176.1-127.5 124.5 48.6 45.2 -5.1 16 20 A Y E -A 3 0A 7 -13,-3.0 -13,-2.7 -2,-0.5 4,-0.1 -0.988 22.5-127.0-122.1 130.7 49.6 48.5 -6.7 17 21 A P E -A 2 0A 75 0, 0.0 -15,-0.3 0, 0.0 -13,-0.0 -0.366 36.8 -95.1 -70.4 148.6 51.9 48.8 -9.8 18 22 A W S S+ 0 0 56 -17,-2.4 2,-0.1 2,-0.1 41,-0.0 -0.909 110.8 50.7-103.3 138.5 55.0 51.1 -9.7 19 23 A P S S- 0 0 101 0, 0.0 38,-0.1 0, 0.0 -1,-0.0 0.585 104.1-124.1 -66.3 146.6 55.0 53.9 -10.7 20 24 A L - 0 0 21 36,-0.2 10,-0.1 -2,-0.1 -2,-0.1 -0.467 26.1-113.6 -69.8 128.6 51.9 54.5 -8.5 21 25 A P - 0 0 54 0, 0.0 8,-3.0 0, 0.0 2,-0.4 -0.126 17.1-136.9 -60.4 155.1 48.8 55.8 -10.4 22 26 A V E -B 28 0B 89 6,-0.2 6,-0.3 1,-0.1 3,-0.1 -0.950 12.5-169.2-109.1 135.7 47.3 59.3 -9.9 23 27 A Y E - 0 0 54 4,-2.4 2,-0.3 -2,-0.4 5,-0.2 0.847 63.4 -34.3 -94.0 -45.8 43.5 59.4 -9.7 24 28 A D E > S-B 27 0B 56 3,-2.2 3,-0.6 89,-0.0 -1,-0.3 -0.873 82.0 -63.6-158.7-165.5 42.9 63.2 -9.9 25 29 A K T 3 S+ 0 0 113 -2,-0.3 3,-0.1 1,-0.2 0, 0.0 0.732 132.7 28.4 -67.5 -22.8 44.5 66.5 -8.8 26 30 A H T 3 S+ 0 0 159 1,-0.1 2,-0.4 -4,-0.0 -1,-0.2 0.429 115.7 62.6-117.6 0.8 44.1 65.7 -5.0 27 31 A H E < +B 24 0B 62 -3,-0.6 -4,-2.4 80,-0.0 -3,-2.2 -0.990 49.7 153.6-135.4 134.2 44.2 61.9 -5.0 28 32 A D E > -B 22 0B 28 -2,-0.4 4,-1.8 -6,-0.3 3,-0.3 -0.944 52.0-103.4-148.1 170.8 46.8 59.3 -5.9 29 33 A A H > S+ 0 0 0 -8,-3.0 4,-2.3 -2,-0.3 5,-0.1 0.780 112.3 63.0 -68.7 -27.2 47.8 55.7 -5.0 30 34 A A H > S+ 0 0 5 -9,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.920 109.3 39.2 -65.3 -45.8 50.8 56.8 -2.9 31 35 A H H > S+ 0 0 90 -3,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.789 110.6 59.3 -78.2 -27.7 48.6 58.6 -0.4 32 36 A E H X S+ 0 0 8 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.918 109.3 46.3 -57.1 -42.9 46.0 55.9 -0.6 33 37 A I H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.957 112.8 48.3 -63.3 -50.7 48.8 53.5 0.6 34 38 A I H X S+ 0 0 34 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.923 114.6 45.4 -58.7 -44.7 49.9 55.8 3.4 35 39 A E H X S+ 0 0 60 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.831 109.3 55.4 -71.1 -34.5 46.4 56.3 4.6 36 40 A T H X S+ 0 0 0 -4,-2.2 4,-3.0 2,-0.2 5,-0.3 0.969 110.7 45.5 -58.1 -51.2 45.5 52.6 4.4 37 41 A I H X S+ 0 0 10 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.926 112.4 51.5 -57.7 -47.7 48.5 51.9 6.7 38 42 A R H X S+ 0 0 132 -4,-2.5 4,-1.1 -5,-0.2 -1,-0.2 0.917 113.8 44.1 -54.6 -46.8 47.5 54.8 9.0 39 43 A W H X S+ 0 0 55 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.877 109.6 53.1 -73.2 -34.6 44.0 53.4 9.3 40 44 A V H X S+ 0 0 0 -4,-3.0 4,-1.5 1,-0.2 -1,-0.2 0.932 107.0 55.7 -64.1 -36.1 45.0 49.8 9.8 41 45 A C H < S+ 0 0 10 -4,-2.4 7,-0.5 -5,-0.3 -1,-0.2 0.819 106.6 49.1 -63.9 -30.7 47.2 51.0 12.6 42 46 A E H < S+ 0 0 91 -4,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.812 108.5 54.7 -73.3 -33.8 44.0 52.7 14.2 43 47 A E H < S+ 0 0 26 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.825 118.1 34.6 -62.6 -33.3 42.2 49.4 13.8 44 48 A I >X - 0 0 9 -4,-1.5 4,-1.6 1,-0.1 3,-1.1 -0.880 64.0-165.5-134.2 98.4 44.9 47.5 15.7 45 49 A P H 3> S+ 0 0 92 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.869 90.4 59.3 -48.0 -46.9 46.7 49.2 18.6 46 50 A D H 3> S+ 0 0 65 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.830 105.5 49.7 -55.7 -34.9 49.6 46.6 18.6 47 51 A L H <> S+ 0 0 0 -3,-1.1 4,-1.2 2,-0.2 -1,-0.2 0.898 106.5 55.5 -68.9 -40.0 50.4 47.5 15.0 48 52 A K H >< S+ 0 0 107 -4,-1.6 3,-0.8 -7,-0.5 -2,-0.2 0.943 107.3 51.0 -58.7 -45.7 50.4 51.2 15.9 49 53 A L H 3< S+ 0 0 146 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.926 109.7 48.4 -52.4 -53.6 53.0 50.4 18.6 50 54 A A H 3< S+ 0 0 62 -4,-1.7 2,-0.4 -5,-0.2 -1,-0.2 0.636 103.3 76.3 -68.0 -14.4 55.3 48.5 16.1 51 55 A M << 0 0 32 -4,-1.2 18,-0.0 -3,-0.8 17,-0.0 -0.817 360.0 360.0-105.7 139.0 55.1 51.3 13.5 52 56 A E 0 0 155 -2,-0.4 -1,-0.1 0, 0.0 -2,-0.0 0.633 360.0 360.0-100.9 360.0 57.1 54.6 13.6 53 ! 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 54 63 A Y 0 0 146 0, 0.0 2,-1.0 0, 0.0 8,-0.0 0.000 360.0 360.0 360.0 141.5 58.4 59.2 3.3 55 64 A D > - 0 0 94 1,-0.1 3,-1.5 3,-0.1 7,-0.3 -0.774 360.0-166.3 -86.8 103.5 59.4 60.2 -0.3 56 65 A T T 3 S+ 0 0 27 -2,-1.0 -36,-0.2 1,-0.3 -1,-0.1 0.520 84.7 58.6 -73.8 -5.4 56.3 59.0 -2.2 57 66 A K T 3 S+ 0 0 151 -38,-0.1 2,-0.6 -27,-0.0 -1,-0.3 0.465 89.8 84.1-100.5 -2.9 58.3 59.3 -5.5 58 67 A S <> - 0 0 38 -3,-1.5 4,-2.3 1,-0.1 5,-0.2 -0.887 64.7-155.2-102.0 122.0 61.0 56.9 -4.5 59 68 A F H > S+ 0 0 34 -2,-0.6 4,-2.5 1,-0.2 5,-0.2 0.845 97.2 50.8 -56.5 -33.9 60.3 53.2 -5.0 60 69 A E H > S+ 0 0 76 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.856 109.0 49.2 -77.8 -37.3 62.8 52.3 -2.2 61 70 A S H > S+ 0 0 5 -6,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.924 116.7 42.4 -61.7 -44.4 61.3 54.7 0.2 62 71 A M H X S+ 0 0 0 -4,-2.3 4,-2.4 -7,-0.3 -2,-0.2 0.876 112.6 52.6 -75.3 -36.9 57.8 53.3 -0.5 63 72 A Q H X S+ 0 0 78 -4,-2.5 4,-3.0 -5,-0.2 5,-0.2 0.913 108.1 52.7 -61.9 -43.2 58.9 49.7 -0.6 64 73 A R H X S+ 0 0 144 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.877 110.2 47.4 -60.5 -40.9 60.5 50.2 2.8 65 74 A L H X S+ 0 0 17 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.948 114.7 46.1 -64.8 -46.9 57.2 51.6 4.3 66 75 A C H X S+ 0 0 3 -4,-2.4 4,-2.8 1,-0.2 -60,-0.2 0.892 112.6 49.8 -64.2 -43.2 55.2 48.7 2.8 67 76 A D H X S+ 0 0 68 -4,-3.0 4,-2.4 2,-0.2 5,-0.2 0.894 110.1 51.0 -59.3 -45.5 57.8 46.1 4.0 68 77 A K H X S+ 0 0 35 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.927 112.7 45.9 -62.5 -41.4 57.7 47.5 7.5 69 78 A Y H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.924 113.3 49.7 -64.0 -45.3 53.8 47.4 7.5 70 79 A N H X S+ 0 0 22 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.867 110.1 49.5 -65.3 -36.9 53.8 43.8 6.1 71 80 A R H X S+ 0 0 158 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.911 111.6 50.1 -67.9 -39.8 56.3 42.5 8.7 72 81 A A H X S+ 0 0 8 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.882 109.3 51.2 -64.2 -37.5 54.2 44.1 11.5 73 82 A I H X S+ 0 0 1 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.926 109.7 50.2 -65.5 -45.6 51.1 42.5 10.1 74 83 A D H X S+ 0 0 66 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.939 111.4 48.9 -55.8 -47.6 52.8 39.0 10.1 75 84 A S H X S+ 0 0 62 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.933 110.9 49.7 -62.1 -41.8 53.9 39.5 13.7 76 85 A I H X S+ 0 0 6 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.891 109.3 51.6 -63.8 -41.1 50.4 40.6 14.7 77 86 A H H X S+ 0 0 46 -4,-2.5 4,-0.8 2,-0.2 -1,-0.2 0.849 109.7 49.8 -62.4 -35.2 48.9 37.5 13.0 78 87 A Q H >X S+ 0 0 123 -4,-1.9 3,-1.0 2,-0.2 4,-0.7 0.935 108.6 54.0 -66.6 -43.6 51.5 35.3 14.9 79 88 A L H ><>S+ 0 0 74 -4,-2.7 3,-0.8 1,-0.3 5,-0.6 0.863 104.4 54.2 -55.9 -40.1 50.4 37.1 18.1 80 89 A W H 3<5S+ 0 0 44 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.726 100.0 60.1 -70.6 -22.7 46.8 36.2 17.5 81 90 A K H <<5S+ 0 0 156 -3,-1.0 -1,-0.2 -4,-0.8 -2,-0.2 0.667 106.0 59.0 -75.9 -17.8 47.7 32.5 17.1 82 91 A G T <<5S- 0 0 52 -3,-0.8 -3,-0.1 -4,-0.7 -2,-0.0 0.298 123.5 -64.9 -79.5-142.0 48.9 32.8 20.7 83 92 A T T 5S+ 0 0 149 2,-0.1 -3,-0.1 0, 0.0 -4,-0.1 0.767 100.4 105.1 -88.9 -26.1 46.7 33.9 23.7 84 93 A T S - 0 0 66 -2,-0.2 4,-2.9 1,-0.1 5,-0.2 -0.231 35.2-105.0 -58.7 160.1 34.7 54.3 12.7 95 104 A T H > S+ 0 0 64 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.901 121.6 51.6 -57.1 -42.8 33.7 57.4 10.8 96 105 A G H > S+ 0 0 14 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.922 112.5 43.9 -60.1 -43.9 37.4 58.1 10.0 97 106 A L H > S+ 0 0 3 1,-0.2 4,-3.0 2,-0.2 -2,-0.2 0.929 112.4 52.9 -70.4 -42.6 38.1 54.7 8.6 98 107 A L H X S+ 0 0 5 -4,-2.9 4,-3.0 1,-0.2 5,-0.3 0.898 104.9 55.0 -60.4 -41.8 34.8 54.7 6.7 99 108 A R H X S+ 0 0 109 -4,-2.4 4,-1.9 -5,-0.2 -1,-0.2 0.920 110.9 45.6 -56.9 -45.0 35.8 58.0 5.1 100 109 A H H X S+ 0 0 19 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.949 112.3 51.6 -63.0 -45.5 39.1 56.4 3.9 101 110 A I H X S+ 0 0 0 -4,-3.0 4,-2.9 1,-0.2 -2,-0.2 0.922 110.4 47.4 -59.3 -47.4 37.3 53.3 2.7 102 111 A L H X S+ 0 0 15 -4,-3.0 4,-2.1 2,-0.2 -1,-0.2 0.869 112.2 50.0 -63.7 -37.2 34.7 55.3 0.6 103 112 A Q H X S+ 0 0 65 -4,-1.9 4,-3.0 -5,-0.3 -2,-0.2 0.931 112.2 47.8 -64.2 -45.4 37.5 57.5 -0.9 104 113 A Q H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.940 111.8 50.2 -58.9 -47.5 39.4 54.3 -1.8 105 114 A V H X S+ 0 0 0 -4,-2.9 4,-0.9 -5,-0.2 -1,-0.2 0.904 112.7 46.8 -58.7 -40.9 36.3 52.7 -3.3 106 115 A Y H >X S+ 0 0 60 -4,-2.1 4,-2.6 2,-0.2 3,-0.7 0.922 108.0 55.9 -67.9 -46.4 35.6 55.8 -5.3 107 116 A N H 3< S+ 0 0 17 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.911 115.3 38.2 -50.3 -48.8 39.3 56.0 -6.5 108 117 A H H 3< S+ 0 0 64 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.597 122.3 43.1 -81.5 -12.2 39.1 52.5 -7.9 109 118 A S H << S+ 0 0 2 -4,-0.9 2,-1.4 -3,-0.7 -2,-0.2 0.838 99.3 62.1-102.1 -45.5 35.5 52.8 -9.2 110 119 A V < + 0 0 7 -4,-2.6 -1,-0.2 1,-0.2 -4,-0.0 -0.699 59.8 173.6 -91.5 88.3 35.0 56.1 -11.0 111 120 A T S S+ 0 0 100 -2,-1.4 -1,-0.2 1,-0.3 -2,-0.0 0.903 73.6 31.3 -64.0 -46.4 37.6 55.8 -13.7 112 121 A D >> - 0 0 99 -3,-0.2 3,-0.9 1,-0.1 4,-0.5 -0.858 62.6-176.2-118.7 92.6 36.7 59.0 -15.6 113 122 A P H 3> S+ 0 0 48 0, 0.0 4,-0.8 0, 0.0 3,-0.5 0.706 81.4 68.9 -54.4 -24.7 35.4 61.7 -13.1 114 123 A E H >4 S+ 0 0 74 1,-0.2 3,-0.7 2,-0.2 4,-0.5 0.873 89.1 60.8 -65.0 -38.9 34.7 64.0 -16.2 115 124 A K H <4 S+ 0 0 41 -3,-0.9 3,-0.4 1,-0.2 -1,-0.2 0.803 102.7 54.4 -58.1 -28.1 31.8 61.8 -17.4 116 125 A L H >< S+ 0 0 7 -4,-0.5 3,-3.3 -3,-0.5 4,-0.3 0.836 83.7 86.3 -72.8 -33.8 30.1 62.5 -14.1 117 126 A N G X< S+ 0 0 96 -4,-0.8 3,-2.0 -3,-0.7 -1,-0.2 0.768 83.1 57.6 -38.7 -46.0 30.3 66.4 -14.4 118 127 A N G 3 S+ 0 0 149 -4,-0.5 -1,-0.3 -3,-0.4 -2,-0.1 0.499 102.9 54.0 -72.2 -4.5 27.0 66.6 -16.4 119 128 A Y G < S+ 0 0 88 -3,-3.3 -1,-0.3 -4,-0.1 -2,-0.2 0.289 96.6 158.6-108.1 5.7 25.0 64.9 -13.6 120 129 A E < + 0 0 106 -3,-2.0 2,-0.1 -4,-0.3 -3,-0.0 -0.307 31.6 66.2 -62.1 153.6 26.3 67.5 -11.1 121 130 A P + 0 0 70 0, 0.0 114,-0.1 0, 0.0 -1,-0.0 0.480 44.1 155.9 -87.8 145.4 25.6 68.6 -8.5 122 131 A F S S+ 0 0 43 1,-0.1 9,-0.1 -2,-0.1 3,-0.1 0.649 90.1 23.6 -94.0 -23.1 26.0 65.5 -6.2 123 132 A S S > S+ 0 0 23 3,-0.1 3,-1.2 7,-0.1 6,-0.2 -0.477 72.9 152.9-137.1 62.2 26.6 67.8 -3.2 124 133 A P T 3 + 0 0 17 0, 0.0 -1,-0.1 0, 0.0 6,-0.0 0.662 66.3 65.9 -67.9 -17.1 24.8 71.1 -4.1 125 134 A E T 3 S+ 0 0 8 1,-0.1 2,-0.4 -3,-0.1 171,-0.3 0.599 99.5 51.9 -81.3 -14.4 24.1 72.0 -0.4 126 135 A V S < S- 0 0 12 -3,-1.2 3,-0.4 3,-0.2 2,-0.3 -0.988 76.9-128.0-133.8 132.1 27.8 72.5 0.6 127 136 A Y S S- 0 0 53 167,-2.6 167,-0.3 -2,-0.4 3,-0.1 -0.597 84.9 -9.1 -78.1 128.2 30.7 74.5 -0.8 128 137 A G S S+ 0 0 94 -2,-0.3 2,-0.3 1,-0.1 -1,-0.2 0.510 118.5 65.7 71.8 7.1 34.0 72.7 -1.5 129 138 A E S S- 0 0 59 -3,-0.4 -3,-0.2 -6,-0.2 2,-0.1 -0.943 79.1-101.8-149.0 169.8 33.3 69.3 0.1 130 139 A T > - 0 0 88 -2,-0.3 3,-0.5 1,-0.1 4,-0.4 -0.470 39.9-104.7 -87.2 168.7 31.1 66.2 -0.2 131 140 A S T 3> S+ 0 0 6 1,-0.2 4,-3.8 -2,-0.1 5,-0.3 0.547 93.8 104.5 -65.5 -4.6 28.0 65.6 2.0 132 141 A F H 3> S+ 0 0 19 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.852 80.3 39.3 -52.2 -55.4 30.1 62.9 3.9 133 142 A D H <> S+ 0 0 76 -3,-0.5 4,-1.7 2,-0.2 -1,-0.2 0.900 119.2 49.7 -63.3 -40.3 30.9 64.8 7.2 134 143 A L H > S+ 0 0 7 -4,-0.4 4,-2.7 2,-0.2 -2,-0.2 0.940 111.3 47.7 -63.8 -47.8 27.4 66.3 7.2 135 144 A V H X S+ 0 0 5 -4,-3.8 4,-3.0 1,-0.2 -2,-0.2 0.920 105.7 59.3 -60.8 -39.7 25.8 62.9 6.6 136 145 A A H X S+ 0 0 11 -4,-2.6 4,-1.2 -5,-0.3 -1,-0.2 0.897 109.3 44.8 -57.8 -37.3 28.1 61.5 9.4 137 146 A Q H >X S+ 0 0 36 -4,-1.7 4,-1.8 2,-0.2 3,-0.6 0.950 109.9 53.9 -64.8 -51.9 26.4 64.0 11.7 138 147 A M H >X S+ 0 0 2 -4,-2.7 4,-2.5 1,-0.3 3,-0.9 0.947 105.9 54.8 -46.2 -50.9 22.9 63.2 10.4 139 148 A I H 3< S+ 0 0 24 -4,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.843 108.5 47.1 -57.0 -38.3 23.6 59.6 11.2 140 149 A D H << S+ 0 0 135 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.746 115.3 45.2 -76.8 -24.6 24.4 60.4 14.9 141 150 A E H << S+ 0 0 96 -4,-1.8 2,-0.8 -3,-0.9 -2,-0.2 0.831 104.7 65.3 -82.6 -35.1 21.4 62.6 15.4 142 151 A I S < S- 0 0 7 -4,-2.5 2,-0.3 -5,-0.3 -1,-0.1 -0.787 80.2-142.1 -96.8 107.6 18.8 60.4 13.7 143 152 A K - 0 0 75 -2,-0.8 2,-0.4 -3,-0.1 -3,-0.1 -0.523 23.1-177.6 -71.5 124.8 18.3 57.1 15.6 144 153 A M + 0 0 21 -2,-0.3 25,-0.3 -5,-0.2 2,-0.2 -0.943 2.4 178.3-122.1 148.7 17.7 54.2 13.2 145 154 A T > - 0 0 63 -2,-0.4 3,-1.6 23,-0.1 26,-0.4 -0.734 48.9 -81.7-136.6-177.1 17.1 50.6 14.2 146 155 A D T 3 S+ 0 0 114 1,-0.3 25,-0.1 -2,-0.2 24,-0.1 0.531 121.6 66.0 -76.8 -2.1 16.4 47.3 12.5 147 156 A D T 3 S+ 0 0 140 23,-0.1 -1,-0.3 24,-0.1 2,-0.1 0.697 88.1 96.5 -77.6 -19.0 12.7 48.1 12.1 148 157 A D < - 0 0 19 -3,-1.6 23,-2.0 79,-0.1 24,-0.8 -0.421 57.0-159.6 -81.4 142.2 13.8 50.9 9.6 149 158 A L E -c 172 0C 54 22,-0.2 79,-2.2 21,-0.2 78,-0.8 -0.983 18.7-157.1-108.7 136.5 14.0 50.9 5.9 150 159 A F E +cd 173 228C 0 22,-2.4 24,-2.1 -2,-0.4 2,-0.3 -0.872 13.4 179.0-118.0 139.5 16.3 53.6 4.3 151 160 A V E -cd 174 229C 0 77,-1.8 79,-2.9 -2,-0.4 2,-0.6 -0.991 20.6-153.5-139.1 138.1 16.4 55.2 0.9 152 161 A D E -cd 175 230C 13 22,-2.2 24,-1.6 -2,-0.3 2,-0.8 -0.957 25.3-142.7-101.3 111.8 18.5 57.9 -0.7 153 162 A L E S+cd 176 231C 4 77,-2.3 79,-0.5 -2,-0.6 24,-0.1 -0.662 86.5 11.6 -80.6 108.9 16.3 59.4 -3.4 154 163 A G S S- 0 0 35 22,-1.5 23,-0.3 -2,-0.8 -1,-0.2 0.914 81.4-172.8 84.3 74.2 18.6 60.1 -6.4 155 164 A S > - 0 0 6 21,-1.9 3,-2.1 -3,-0.3 5,-0.4 0.504 6.9-160.0 -90.2 -4.9 21.7 58.2 -5.1 156 165 A G T 3 S- 0 0 3 1,-0.3 -1,-0.2 20,-0.2 30,-0.2 -0.426 75.6 -16.5 64.9-131.5 24.4 59.1 -7.6 157 166 A V T 3 S- 0 0 1 -2,-0.1 -1,-0.3 28,-0.1 32,-0.1 0.458 104.5-101.4 -87.4 -0.1 27.2 56.6 -7.5 158 167 A G S <> S+ 0 0 0 -3,-2.1 4,-2.3 18,-0.1 5,-0.2 0.502 77.2 137.8 105.4 5.8 25.9 55.4 -4.2 159 168 A Q H > S+ 0 0 50 -4,-0.3 4,-1.9 1,-0.2 5,-0.1 0.796 73.6 45.9 -60.5 -35.5 28.2 57.0 -1.7 160 169 A V H > S+ 0 0 22 -5,-0.4 4,-2.5 2,-0.2 5,-0.2 0.910 111.5 51.8 -77.1 -40.5 25.6 58.1 0.8 161 170 A V H > S+ 0 0 0 -6,-0.2 4,-3.0 1,-0.2 5,-0.2 0.952 111.6 48.6 -57.6 -46.5 23.8 54.8 0.8 162 171 A L H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.926 110.6 50.6 -62.9 -42.0 27.1 53.0 1.4 163 172 A Q H X S+ 0 0 5 -4,-1.9 4,-1.3 1,-0.2 -1,-0.2 0.935 113.8 43.4 -61.1 -46.3 28.0 55.4 4.3 164 173 A V H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 3,-0.3 0.910 112.5 52.9 -68.9 -39.4 24.7 54.9 6.0 165 174 A A H < S+ 0 0 0 -4,-3.0 40,-3.2 -5,-0.2 -1,-0.2 0.858 108.7 51.2 -64.5 -33.1 24.7 51.1 5.5 166 175 A A H < S+ 0 0 0 -4,-2.1 -1,-0.2 38,-0.3 -2,-0.2 0.809 118.9 36.3 -69.0 -32.2 28.2 50.9 7.0 167 176 A A H < S+ 0 0 44 -4,-1.3 2,-0.2 -3,-0.3 -2,-0.2 0.675 109.2 58.7 -99.6 -18.6 27.1 52.8 10.1 168 177 A T < - 0 0 11 -4,-2.1 37,-0.3 -5,-0.1 -23,-0.1 -0.684 64.4-131.9-121.9 172.2 23.5 51.8 10.9 169 178 A N + 0 0 105 -25,-0.3 -24,-0.1 -2,-0.2 37,-0.1 0.194 52.0 142.9-100.0 11.2 21.3 48.8 11.8 170 179 A C - 0 0 3 -6,-0.2 36,-0.3 1,-0.1 -24,-0.2 -0.203 59.2-122.6 -55.0 149.8 18.4 49.5 9.3 171 180 A K S S- 0 0 71 -23,-2.0 2,-0.3 -26,-0.4 35,-0.3 0.804 89.2 -0.8 -65.0 -36.7 17.0 46.3 7.8 172 181 A H E -c 149 0C 28 -24,-0.8 -22,-2.4 33,-0.1 2,-0.4 -0.975 60.4-154.0-156.4 148.7 17.8 47.5 4.3 173 182 A H E -ce 150 207C 0 33,-0.9 35,-2.2 -2,-0.3 2,-0.3 -0.987 18.1-171.1-123.5 133.0 19.3 50.5 2.6 174 183 A Y E -ce 151 208C 51 -24,-2.1 -22,-2.2 -2,-0.4 2,-0.4 -0.953 13.7-165.4-125.5 148.3 18.4 51.5 -1.0 175 184 A G E -ce 152 209C 0 33,-2.0 35,-2.5 -2,-0.3 2,-0.4 -0.962 7.9-163.7-120.6 145.7 19.6 54.0 -3.5 176 185 A V E +ce 153 210C 1 -24,-1.6 -21,-1.9 -2,-0.4 -22,-1.5 -0.999 12.3 173.9-129.9 128.4 17.6 54.9 -6.7 177 186 A E E - e 0 211C 24 33,-1.6 35,-2.3 -2,-0.4 36,-0.1 -0.999 18.8-167.5-139.7 133.8 19.3 56.6 -9.5 178 187 A K + 0 0 142 -2,-0.4 2,-0.2 33,-0.2 -1,-0.1 0.778 60.6 87.5 -93.8 -32.1 18.0 57.4 -13.0 179 188 A A > - 0 0 17 1,-0.1 4,-2.1 33,-0.1 5,-0.2 -0.510 69.9-136.4 -81.2 142.9 21.0 58.5 -15.1 180 189 A D H > S+ 0 0 127 -2,-0.2 4,-2.1 2,-0.2 5,-0.2 0.917 97.5 50.7 -65.9 -47.1 23.0 55.8 -16.9 181 190 A I H > S+ 0 0 58 2,-0.2 4,-2.5 1,-0.2 3,-0.3 0.972 114.8 40.3 -60.6 -56.0 26.5 56.9 -16.2 182 191 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.918 114.9 54.4 -60.2 -38.6 26.1 57.3 -12.3 183 192 A A H X S+ 0 0 14 -4,-2.1 4,-0.9 2,-0.2 -2,-0.2 0.854 109.3 47.0 -59.9 -38.3 24.0 54.1 -12.2 184 193 A K H >X S+ 0 0 71 -4,-2.1 4,-1.1 -3,-0.3 3,-0.5 0.902 111.1 50.3 -72.8 -44.5 26.8 52.1 -14.0 185 194 A Y H 3X S+ 0 0 25 -4,-2.5 4,-2.8 1,-0.2 3,-0.3 0.874 103.9 62.0 -57.5 -35.1 29.5 53.5 -11.7 186 195 A A H 3X S+ 0 0 7 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.825 97.3 57.7 -57.6 -36.9 27.2 52.5 -8.8 187 196 A E H S+ 0 0 1 -4,-2.6 5,-2.9 -5,-0.3 4,-0.6 0.925 110.4 47.7 -62.5 -42.4 35.1 46.2 3.7 198 207 A K H ><5S+ 0 0 83 -4,-2.0 3,-0.9 3,-0.2 -2,-0.2 0.922 108.2 57.0 -59.1 -40.7 36.1 42.5 3.7 199 208 A W H 3<5S+ 0 0 12 -4,-2.2 -190,-0.7 1,-0.3 -188,-0.3 0.872 111.2 41.3 -60.9 -39.5 39.8 43.6 3.4 200 209 A Y H 3<5S- 0 0 0 -4,-2.0 -1,-0.3 -193,-0.1 -2,-0.2 0.516 114.3-116.9 -83.6 -8.0 39.6 45.7 6.5 201 210 A G T <<5 + 0 0 8 -3,-0.9 -110,-0.4 -4,-0.6 2,-0.3 0.873 66.9 141.2 74.4 36.8 37.5 43.1 8.4 202 211 A K < - 0 0 33 -5,-2.9 2,-0.2 -6,-0.1 -1,-0.2 -0.842 41.6-137.5-120.8 149.5 34.5 45.4 8.7 203 212 A K - 0 0 34 -112,-3.0 2,-0.3 -2,-0.3 -113,-0.1 -0.664 14.4-173.6-104.3 158.3 30.7 44.8 8.5 204 213 A H - 0 0 42 -2,-0.2 -38,-0.3 -112,-0.1 3,-0.1 -0.978 29.2-106.2-142.6 152.8 27.9 46.7 6.9 205 214 A A - 0 0 10 -40,-3.2 -34,-0.1 -37,-0.3 2,-0.1 -0.237 55.1 -76.3 -68.6 167.2 24.1 46.4 6.8 206 215 A E + 0 0 132 -36,-0.3 -33,-0.9 -35,-0.3 2,-0.3 -0.391 59.4 170.4 -67.8 143.5 22.3 45.0 3.7 207 216 A Y E -e 173 0C 6 -35,-0.2 2,-0.3 -3,-0.1 -33,-0.2 -0.985 22.6-158.1-151.3 159.1 21.9 47.4 0.8 208 217 A T E -e 174 0C 53 -35,-2.2 -33,-2.0 -2,-0.3 2,-0.6 -0.981 7.7-154.0-141.8 128.8 20.9 47.6 -2.8 209 218 A L E -e 175 0C 34 -2,-0.3 2,-0.3 -35,-0.2 -33,-0.2 -0.909 26.7-173.2-100.7 121.4 21.8 50.2 -5.4 210 219 A E E -e 176 0C 52 -35,-2.5 -33,-1.6 -2,-0.6 2,-0.4 -0.794 27.4-127.8-119.4 155.2 19.1 50.4 -8.2 211 220 A R E +e 177 0C 82 -2,-0.3 2,-0.3 -35,-0.2 -33,-0.2 -0.806 60.4 101.5 -92.4 138.4 18.5 52.1 -11.5 212 221 A G - 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