==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/DNA 12-APR-96 1ZQQ . COMPND 2 MOLECULE: DNA (5'-D(*CP*AP*TP*TP*AP*GP*AP*A)-3'); . SOURCE 2 SYNTHETIC: YES; . AUTHOR H.PELLETIER,M.R.SAWAYA . 327 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18093.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 232 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 8.6 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 0.3 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-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 . 21 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 126 38.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 2 1 1 1 3 1 1 0 1 2 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 PARALLEL BRIDGES PER LADDER . 0 1 0 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 . 2 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 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 9 A E 0 0 214 0, 0.0 39,-0.1 0, 0.0 38,-0.0 0.000 360.0 360.0 360.0 -26.8 67.3 57.8 56.8 2 10 A T + 0 0 133 3,-0.0 4,-0.3 0, 0.0 0, 0.0 0.353 360.0 56.2-151.7 -23.1 67.5 59.1 60.3 3 11 A L S S+ 0 0 59 36,-0.1 3,-0.2 2,-0.1 4,-0.2 0.889 124.3 22.0 -85.9 -42.1 65.2 62.0 60.4 4 12 A N S >> S+ 0 0 6 35,-0.2 4,-1.8 1,-0.1 3,-0.9 0.615 94.6 98.7-100.4 -8.8 62.2 60.1 59.3 5 13 A G H 3> S+ 0 0 11 1,-0.3 4,-3.7 2,-0.2 5,-0.2 0.767 74.4 66.2 -42.0 -45.0 63.2 56.6 60.2 6 14 A G H 3> S+ 0 0 35 -4,-0.3 4,-2.0 1,-0.3 -1,-0.3 0.931 105.6 41.4 -46.5 -55.9 61.2 56.8 63.5 7 15 A I H <> S+ 0 0 4 -3,-0.9 4,-2.0 1,-0.2 -1,-0.3 0.924 114.1 57.3 -58.7 -43.7 58.0 56.9 61.6 8 16 A T H X S+ 0 0 20 -4,-1.8 4,-1.8 1,-0.2 5,-0.3 0.939 104.4 47.6 -53.5 -55.9 59.3 54.4 59.3 9 17 A D H X S+ 0 0 96 -4,-3.7 4,-2.6 1,-0.2 -1,-0.2 0.916 110.2 48.3 -56.9 -47.1 60.0 51.8 61.7 10 18 A M H X S+ 0 0 5 -4,-2.0 4,-3.6 1,-0.2 -1,-0.2 0.869 109.9 58.8 -59.6 -33.8 56.8 51.9 63.6 11 19 A L H X S+ 0 0 0 -4,-2.0 4,-3.4 2,-0.2 -1,-0.2 0.878 109.2 39.9 -55.3 -52.2 55.2 51.7 60.2 12 20 A T H X S+ 0 0 50 -4,-1.8 4,-3.5 2,-0.3 5,-0.3 0.791 114.2 53.9 -69.9 -36.7 56.8 48.5 59.2 13 21 A E H X S+ 0 0 90 -4,-2.6 4,-2.3 -5,-0.3 -2,-0.2 0.983 114.1 44.2 -59.3 -53.6 56.3 47.2 62.7 14 22 A L H X S+ 0 0 0 -4,-3.6 4,-1.6 -5,-0.2 -2,-0.3 0.893 116.8 45.1 -54.5 -48.1 52.7 48.1 62.0 15 23 A A H X S+ 0 0 3 -4,-3.4 4,-2.8 1,-0.2 3,-0.4 0.996 110.9 50.8 -61.4 -60.7 52.8 46.7 58.6 16 24 A N H X S+ 0 0 75 -4,-3.5 4,-2.8 1,-0.3 5,-0.4 0.790 107.3 58.7 -43.8 -36.1 54.5 43.4 59.5 17 25 A F H X>S+ 0 0 36 -4,-2.3 5,-1.4 -5,-0.3 4,-0.7 0.970 108.2 39.4 -62.6 -57.9 52.0 43.0 62.2 18 26 A E H <5S+ 0 0 8 -4,-1.6 6,-0.8 -3,-0.4 -2,-0.2 0.932 115.8 56.0 -60.4 -42.6 48.9 43.0 60.1 19 27 A K H <5S+ 0 0 83 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.977 122.4 18.3 -56.9 -58.5 50.6 41.0 57.5 20 28 A N H <5S+ 0 0 19 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.1 0.995 129.3 37.1 -77.9 -66.9 51.7 38.1 59.7 21 29 A V T <5S+ 0 0 27 -4,-0.7 -3,-0.2 -5,-0.4 -2,-0.1 0.934 130.4 23.6 -50.9 -57.6 49.7 37.9 62.9 22 30 A S S + 0 0 23 -6,-0.8 4,-2.5 1,-0.2 5,-0.2 -0.404 17.3 170.4 -68.4 71.3 45.2 42.1 56.7 25 33 A I H > S+ 0 0 96 -2,-2.2 4,-2.9 1,-0.2 -1,-0.2 0.875 74.1 50.1 -42.0 -57.3 47.0 42.1 53.3 26 34 A H H > S+ 0 0 148 2,-0.3 4,-3.7 1,-0.2 -1,-0.2 0.857 112.1 40.8 -49.8 -63.9 45.5 45.5 52.4 27 35 A K H > S+ 0 0 116 2,-0.2 4,-3.8 1,-0.2 5,-0.2 0.867 116.3 56.1 -60.1 -39.4 46.3 47.5 55.6 28 36 A Y H X S+ 0 0 38 -4,-2.5 4,-2.6 2,-0.3 -2,-0.3 0.964 109.0 42.5 -53.7 -56.2 49.6 45.8 55.5 29 37 A N H X S+ 0 0 80 -4,-2.9 4,-1.9 1,-0.3 -2,-0.2 0.943 115.3 53.6 -53.5 -52.2 50.2 47.0 52.0 30 38 A A H X S+ 0 0 34 -4,-3.7 4,-1.2 1,-0.2 5,-0.3 0.850 105.6 50.6 -54.0 -41.9 48.9 50.3 53.2 31 39 A Y H X S+ 0 0 13 -4,-3.8 4,-2.1 1,-0.2 -1,-0.2 0.980 111.4 52.8 -62.2 -47.5 51.3 50.5 56.2 32 40 A R H X S+ 0 0 136 -4,-2.6 4,-2.9 -5,-0.2 -2,-0.2 0.902 105.2 46.1 -51.1 -58.4 54.2 49.8 53.7 33 41 A K H X S+ 0 0 64 -4,-1.9 4,-3.0 2,-0.3 -1,-0.2 0.853 115.9 45.6 -59.3 -39.6 53.8 52.4 51.0 34 42 A A H X S+ 0 0 0 -4,-1.2 4,-4.7 22,-0.2 5,-0.5 0.903 110.9 55.9 -66.5 -40.3 53.3 55.3 53.4 35 43 A A H X S+ 0 0 7 -4,-2.1 4,-1.6 -5,-0.3 -2,-0.3 0.943 110.4 45.1 -54.7 -45.8 56.1 53.8 55.1 36 44 A S H X S+ 0 0 50 -4,-2.9 4,-0.9 1,-0.2 -2,-0.2 0.989 117.2 41.4 -62.2 -62.1 58.0 54.1 51.8 37 45 A V H >X S+ 0 0 37 -4,-3.0 4,-1.4 1,-0.3 3,-1.1 0.860 109.9 55.7 -55.0 -46.1 57.0 57.6 51.0 38 46 A I H >< S+ 0 0 0 -4,-4.7 3,-0.6 1,-0.3 -1,-0.3 0.914 102.4 63.0 -55.4 -36.3 57.3 59.0 54.4 39 47 A A H 3< S+ 0 0 44 -4,-1.6 -1,-0.3 -5,-0.5 -2,-0.2 0.828 104.5 42.8 -51.9 -41.4 60.8 57.6 54.1 40 48 A K H << S+ 0 0 176 -3,-1.1 -1,-0.2 -4,-0.9 -2,-0.2 0.690 80.5 119.4 -79.4 -25.0 61.7 60.0 51.1 41 49 A Y << - 0 0 53 -4,-1.4 4,-0.1 -3,-0.6 -37,-0.1 -0.264 62.6-140.4 -54.4 121.1 60.2 63.0 52.5 42 50 A P S S+ 0 0 84 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.185 71.4 54.5 -67.8 7.3 63.0 65.5 52.9 43 51 A H S S- 0 0 105 -39,-0.0 2,-0.5 -40,-0.0 -2,-0.0 -0.885 92.7 -83.1-141.0 172.8 62.0 67.1 56.2 44 52 A K - 0 0 112 -2,-0.3 2,-0.6 1,-0.0 -40,-0.1 -0.643 44.2-128.3 -78.7 124.8 61.1 66.3 59.8 45 53 A I - 0 0 6 -2,-0.5 3,-0.1 -42,-0.2 -38,-0.1 -0.665 29.1-175.2 -73.7 124.1 57.6 65.3 59.8 46 54 A K + 0 0 139 -2,-0.6 2,-0.3 1,-0.2 -1,-0.2 0.422 58.6 1.1-100.5 -5.7 56.4 67.5 62.5 47 55 A S S > S- 0 0 37 1,-0.2 4,-1.4 -3,-0.1 -1,-0.2 -0.995 70.0-103.9-168.9 171.8 52.9 66.3 62.7 48 56 A G H >> S+ 0 0 0 -2,-0.3 4,-4.3 2,-0.2 3,-1.4 0.995 120.1 54.5 -68.0 -59.1 50.4 63.9 61.4 49 57 A A H 34 S+ 0 0 65 1,-0.3 4,-0.5 2,-0.2 -1,-0.2 0.775 107.5 50.1 -36.8 -46.8 48.8 66.7 59.4 50 58 A E H 34 S+ 0 0 42 2,-0.2 3,-0.5 1,-0.2 -1,-0.3 0.853 117.0 40.0 -62.0 -41.1 52.1 67.5 57.7 51 59 A A H X< S+ 0 0 1 -3,-1.4 3,-4.7 -4,-1.4 -2,-0.2 0.937 104.5 71.9 -67.0 -50.6 52.6 63.8 56.9 52 60 A K T 3< S+ 0 0 102 -4,-4.3 -2,-0.2 1,-0.3 -1,-0.2 0.587 82.3 69.2 -37.5 -27.6 49.0 63.9 56.1 53 61 A K T 3 S+ 0 0 171 -3,-0.5 -1,-0.3 -4,-0.5 -2,-0.2 0.764 86.3 99.1 -66.4 -28.0 49.9 65.8 53.1 54 62 A L S X S- 0 0 37 -3,-4.7 3,-1.6 -4,-0.2 2,-0.3 -0.285 83.8-102.8 -69.8 147.6 51.4 62.7 51.7 55 63 A P T 3 S+ 0 0 96 0, 0.0 -18,-0.1 0, 0.0 -1,-0.1 -0.542 110.4 15.4 -69.7 123.6 50.1 60.2 49.2 56 64 A G T 3 S+ 0 0 43 -2,-0.3 2,-0.9 1,-0.2 -22,-0.2 0.382 96.6 123.7 87.3 2.0 48.9 57.0 51.0 57 65 A V < - 0 0 11 -3,-1.6 -1,-0.2 -5,-0.2 2,-0.1 -0.852 43.5-179.4 -99.4 103.4 48.9 59.0 54.2 58 66 A G > - 0 0 26 -2,-0.9 4,-3.1 -3,-0.1 5,-0.3 -0.277 46.6 -94.1 -98.4-177.5 45.5 58.7 55.7 59 67 A T H > S+ 0 0 86 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.945 124.0 53.1 -60.9 -44.7 43.6 59.8 58.6 60 68 A K H > S+ 0 0 135 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.798 114.9 37.5 -61.8 -36.0 44.4 56.5 60.3 61 69 A I H > S+ 0 0 14 2,-0.2 4,-2.0 1,-0.1 -1,-0.2 0.856 112.2 57.7 -84.4 -38.3 48.3 56.7 59.8 62 70 A A H X S+ 0 0 9 -4,-3.1 4,-2.0 1,-0.3 -2,-0.2 0.907 106.7 51.7 -57.0 -37.6 48.3 60.5 60.5 63 71 A E H X S+ 0 0 138 -4,-2.0 4,-1.5 -5,-0.3 -1,-0.3 0.925 106.6 52.6 -64.4 -41.8 46.7 59.5 63.7 64 72 A K H X S+ 0 0 35 -4,-0.9 4,-1.1 1,-0.2 -1,-0.2 0.840 106.3 55.9 -61.1 -28.8 49.5 57.0 64.3 65 73 A I H X S+ 0 0 0 -4,-2.0 4,-3.5 2,-0.2 3,-0.3 0.955 102.2 51.8 -67.6 -54.9 52.0 59.7 63.8 66 74 A D H X S+ 0 0 75 -4,-2.0 4,-3.4 2,-0.2 5,-0.4 0.883 108.1 51.1 -53.3 -43.2 50.8 62.1 66.4 67 75 A E H X S+ 0 0 74 -4,-1.5 4,-0.9 1,-0.3 6,-0.7 0.846 117.5 42.6 -60.9 -36.6 50.7 59.5 69.3 68 76 A F H < S+ 0 0 52 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.835 113.9 50.9 -79.8 -35.0 54.2 58.7 68.3 69 77 A L H < S+ 0 0 54 -4,-3.5 -2,-0.2 -5,-0.1 -3,-0.2 0.977 121.3 29.7 -67.3 -52.7 55.1 62.2 67.8 70 78 A A H < S+ 0 0 91 -4,-3.4 2,-0.7 1,-0.2 -3,-0.2 0.992 130.0 38.2 -67.0 -66.7 53.9 63.5 71.1 71 79 A T S < S- 0 0 75 -4,-0.9 2,-1.6 -5,-0.4 -1,-0.2 -0.787 85.1-133.5 -91.8 120.4 54.5 60.3 73.1 72 80 A G S S+ 0 0 74 -2,-0.7 -4,-0.2 -3,-0.1 2,-0.1 0.271 86.6 53.2 -55.5 19.8 57.6 58.5 72.0 73 81 A K - 0 0 105 -2,-1.6 2,-0.2 -6,-0.7 -2,-0.1 -0.356 69.8-138.8-129.4-151.3 55.5 55.4 71.9 74 82 A L >> - 0 0 1 -2,-0.1 4,-2.6 -6,-0.1 3,-1.3 -0.539 11.2-147.2 177.0 109.1 52.3 53.9 70.5 75 83 A R H 3> S+ 0 0 155 1,-0.3 4,-4.6 2,-0.2 5,-0.4 0.907 102.9 59.1 -53.2 -43.7 50.1 51.7 72.6 76 84 A K H 3> S+ 0 0 72 1,-0.2 4,-0.8 2,-0.2 -1,-0.3 0.787 108.1 46.5 -57.9 -23.3 49.2 49.8 69.6 77 85 A L H X> S+ 0 0 17 -3,-1.3 4,-2.9 2,-0.2 3,-0.6 0.969 116.2 42.4 -79.6 -52.9 52.8 49.1 69.4 78 86 A E H 3X S+ 0 0 76 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.886 110.8 56.7 -52.9 -48.0 53.1 48.2 73.1 79 87 A K H 3X S+ 0 0 123 -4,-4.6 4,-1.8 1,-0.2 -1,-0.2 0.799 115.8 37.3 -52.9 -38.7 49.8 46.1 73.0 80 88 A I H << S+ 0 0 18 -4,-0.8 7,-0.4 -3,-0.6 -2,-0.2 0.946 109.3 58.1 -76.3 -59.6 51.2 44.0 70.2 81 89 A R H < S+ 0 0 195 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.719 114.2 44.8 -40.4 -32.1 54.8 43.8 71.3 82 90 A Q H < S+ 0 0 141 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.930 84.3 116.1 -76.1 -63.1 53.2 42.3 74.4 83 91 A D X - 0 0 62 -4,-1.8 4,-4.2 -5,-0.2 5,-0.3 0.119 49.8-161.7 -27.3 96.0 50.7 40.0 72.6 84 92 A D H > S+ 0 0 106 1,-0.3 4,-1.1 2,-0.3 -1,-0.2 0.619 91.6 45.5 -53.8 -31.7 51.7 36.5 73.6 85 93 A T H > S+ 0 0 49 2,-0.2 4,-1.8 3,-0.1 -1,-0.3 0.880 115.7 46.4 -83.1 -42.7 49.9 35.0 70.7 86 94 A S H >> S+ 0 0 6 2,-0.2 4,-1.4 1,-0.2 3,-0.9 0.975 114.0 45.9 -59.3 -57.5 51.2 37.5 68.4 87 95 A S H 3X S+ 0 0 51 -4,-4.2 4,-2.0 -7,-0.4 -1,-0.2 0.890 106.6 65.2 -50.2 -43.5 54.8 37.2 69.6 88 96 A S H 3X S+ 0 0 13 -4,-1.1 4,-1.8 -5,-0.3 -1,-0.3 0.867 100.4 47.7 -47.8 -48.0 54.1 33.5 69.4 89 97 A I H < S+ 0 0 59 -4,-2.0 3,-2.1 -5,-0.2 4,-0.3 0.993 108.1 49.1 -67.3 -59.6 58.9 33.3 66.9 92 100 A L H >< S+ 0 0 0 -4,-1.8 3,-4.2 1,-0.3 -2,-0.2 0.863 99.7 67.1 -40.6 -57.1 57.7 30.0 65.2 93 101 A T H 3< S+ 0 0 40 -4,-2.1 5,-0.5 1,-0.3 4,-0.3 0.715 85.3 71.5 -37.7 -38.1 58.3 31.4 61.8 94 102 A R T << S+ 0 0 119 -3,-2.1 -1,-0.3 -4,-0.6 -2,-0.2 0.728 77.3 94.6 -59.1 -22.4 62.1 31.5 62.5 95 103 A V S X S- 0 0 1 -3,-4.2 3,-1.6 -4,-0.3 2,-0.8 -0.477 93.5-111.9 -68.0 143.3 61.9 27.8 62.2 96 104 A S T 3 S+ 0 0 43 1,-0.2 35,-0.7 32,-0.2 36,-0.2 -0.703 103.1 34.5 -88.9 119.8 62.7 27.1 58.8 97 105 A G T 3 S+ 0 0 27 -2,-0.8 2,-0.5 -4,-0.3 31,-0.3 0.154 95.1 113.9 126.6 -1.9 59.9 25.7 56.8 98 106 A I < + 0 0 13 -3,-1.6 -1,-0.2 -5,-0.5 0, 0.0 -0.864 39.2 175.0-105.5 119.3 57.5 27.9 58.7 99 107 A G > - 0 0 31 -2,-0.5 4,-3.0 -3,-0.1 3,-0.3 -0.615 51.8 -85.0-112.0 175.7 55.5 30.7 57.2 100 108 A P H > S+ 0 0 40 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.807 126.0 54.1 -44.1 -42.3 52.9 33.0 58.4 101 109 A S H > S+ 0 0 82 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.909 110.9 41.9 -65.2 -48.8 50.3 30.4 57.6 102 110 A A H > S+ 0 0 17 -3,-0.3 4,-4.8 2,-0.2 5,-0.3 0.921 110.6 57.3 -69.1 -36.2 51.8 27.6 59.5 103 111 A A H X S+ 0 0 0 -4,-3.0 4,-2.2 2,-0.2 -2,-0.2 0.935 112.2 41.6 -54.5 -49.5 52.6 29.8 62.4 104 112 A R H X S+ 0 0 61 -4,-2.1 4,-2.2 -5,-0.2 5,-0.3 0.984 117.8 46.3 -61.6 -55.8 49.1 30.8 62.8 105 113 A K H X S+ 0 0 90 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.922 113.2 48.9 -52.2 -50.5 47.8 27.3 62.2 106 114 A F H <>S+ 0 0 1 -4,-4.8 5,-1.9 -5,-0.2 -1,-0.2 0.916 109.7 55.2 -54.0 -45.2 50.3 25.8 64.6 107 115 A V H ><5S+ 0 0 4 -4,-2.2 3,-4.0 -5,-0.3 -2,-0.2 0.917 101.8 53.0 -50.1 -62.4 49.4 28.4 67.3 108 116 A D H 3<5S+ 0 0 140 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.811 102.3 60.0 -52.6 -30.1 45.8 27.8 67.4 109 117 A E T 3<5S- 0 0 98 -4,-1.2 -1,-0.3 -5,-0.3 -2,-0.2 0.491 125.3-106.4 -78.0 2.4 46.6 24.1 67.9 110 118 A G T < 5S+ 0 0 36 -3,-4.0 2,-0.7 1,-0.3 -3,-0.2 0.312 80.9 131.0 90.3 -4.3 48.4 25.4 71.1 111 119 A I < + 0 0 4 -5,-1.9 -1,-0.3 -6,-0.2 -2,-0.2 -0.709 14.5 142.9 -78.7 113.9 52.0 24.9 69.7 112 120 A K + 0 0 77 -2,-0.7 2,-0.3 -3,-0.1 -1,-0.2 0.265 54.1 52.7-139.6 13.8 53.8 28.2 70.4 113 121 A T S > S- 0 0 56 1,-0.1 4,-2.3 -22,-0.1 5,-0.2 -0.959 85.9-105.3-146.1 162.6 57.3 27.1 71.3 114 122 A L H > S+ 0 0 28 -2,-0.3 4,-1.8 1,-0.2 -1,-0.1 0.866 119.6 51.3 -55.7 -41.3 60.1 25.1 70.1 115 123 A E H > S+ 0 0 133 2,-0.2 4,-4.0 1,-0.2 5,-0.3 0.926 106.7 53.3 -65.3 -45.4 59.4 22.3 72.5 116 124 A D H > S+ 0 0 44 1,-0.3 4,-2.9 2,-0.2 -2,-0.2 0.937 108.7 52.4 -52.6 -44.7 55.7 22.1 71.5 117 125 A L H < S+ 0 0 1 -4,-2.3 -1,-0.3 2,-0.2 -2,-0.2 0.898 111.1 45.2 -57.0 -45.4 57.0 21.8 68.0 118 126 A R H < S+ 0 0 127 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.988 108.4 56.5 -63.7 -55.6 59.2 18.9 69.2 119 127 A K H < S+ 0 0 159 -4,-4.0 2,-1.1 1,-0.3 3,-0.3 0.860 113.4 43.0 -42.9 -45.1 56.4 17.3 71.1 120 128 A N < + 0 0 37 -4,-2.9 -1,-0.3 -5,-0.3 4,-0.1 -0.677 65.9 149.8-105.7 87.2 54.5 17.3 68.0 121 129 A E > + 0 0 95 -2,-1.1 3,-1.1 -3,-0.2 -1,-0.2 0.884 68.0 64.6 -79.3 -33.6 56.9 16.2 65.4 122 130 A D T 3 S+ 0 0 116 -3,-0.3 -1,-0.2 1,-0.3 -2,-0.1 0.781 94.8 55.8 -50.3 -48.6 54.1 14.5 63.4 123 131 A K T 3 S+ 0 0 78 -6,-0.1 -1,-0.3 2,-0.1 2,-0.3 0.536 98.1 89.4 -69.0 -8.6 52.2 17.7 62.5 124 132 A L S < S- 0 0 6 -3,-1.1 2,-0.2 -7,-0.1 -3,-0.0 -0.682 74.4-128.5 -95.2 148.0 55.4 19.0 61.1 125 133 A N > - 0 0 80 -2,-0.3 4,-3.9 -28,-0.1 5,-0.3 -0.681 29.2-103.2 -99.0 152.4 56.8 18.6 57.5 126 134 A H H > S+ 0 0 111 -2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.798 120.9 49.4 -32.3 -59.5 60.1 17.3 56.3 127 135 A H H >> S+ 0 0 44 1,-0.2 4,-2.5 2,-0.2 3,-1.6 0.948 119.5 35.1 -49.6 -65.3 61.3 20.8 55.6 128 136 A Q H 3> S+ 0 0 14 -31,-0.3 4,-3.5 1,-0.3 -1,-0.2 0.809 110.8 65.5 -59.7 -31.3 60.3 22.2 59.0 129 137 A R H 3X S+ 0 0 102 -4,-3.9 4,-1.3 2,-0.2 -1,-0.3 0.784 109.3 39.2 -59.7 -28.5 61.2 18.9 60.4 130 138 A I H < S+ 0 0 11 -4,-3.5 3,-3.9 1,-0.2 4,-0.2 0.995 106.9 53.6 -61.0 -72.5 63.5 22.2 63.7 133 141 A K H 3< S+ 0 0 121 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.548 122.7 27.1 -38.7 -19.7 66.3 19.8 63.9 134 142 A Y T 3X S+ 0 0 25 -4,-1.3 4,-3.2 -3,-0.3 -1,-0.3 0.246 76.2 133.7-135.1 20.7 68.9 22.5 63.2 135 143 A F H <> S+ 0 0 23 -3,-3.9 4,-1.2 -4,-0.3 -2,-0.1 0.683 76.6 45.1 -35.2 -42.6 67.2 25.4 64.5 136 144 A G H > S+ 0 0 42 -4,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.932 113.7 45.5 -69.6 -56.8 70.3 26.6 66.3 137 145 A D H 4 S+ 0 0 37 1,-0.2 -2,-0.2 2,-0.2 -1,-0.2 0.786 109.8 59.0 -61.3 -31.6 72.9 26.0 63.6 138 146 A F H < S+ 0 0 34 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.963 103.7 46.7 -72.4 -39.4 70.6 27.6 61.2 139 147 A E H < S+ 0 0 93 -4,-1.2 -1,-0.2 -5,-0.3 -2,-0.2 0.829 97.5 104.3 -66.5 -22.0 70.4 30.8 62.9 140 148 A K S < S- 0 0 105 -4,-1.3 -3,-0.0 104,-0.1 -4,-0.0 -0.174 71.9-121.8 -58.5 144.8 74.2 30.7 63.3 141 149 A R - 0 0 141 104,-0.0 40,-0.2 1,-0.0 -1,-0.1 -0.209 18.3-122.5 -78.3 177.7 76.5 32.7 61.1 142 150 A I E -A 180 0A 1 38,-1.6 38,-3.8 40,-0.1 2,-0.3 -0.903 16.2-141.4-131.6 103.2 79.2 31.4 58.8 143 151 A P E >> -A 179 0A 38 0, 0.0 3,-4.6 0, 0.0 4,-0.9 -0.483 19.0-130.5 -62.0 119.5 82.8 32.6 59.4 144 152 A R H 3> S+ 0 0 66 34,-3.4 4,-3.6 1,-0.3 5,-0.3 0.768 107.9 73.9 -40.6 -38.2 84.4 33.0 56.0 145 153 A E H 3> S+ 0 0 119 33,-0.4 4,-0.6 1,-0.3 -1,-0.3 0.753 107.6 36.3 -47.2 -28.9 87.3 31.0 57.4 146 154 A E H <> S+ 0 0 23 -3,-4.6 4,-2.7 2,-0.2 -1,-0.3 0.781 108.7 62.0 -91.9 -38.9 84.6 28.2 56.9 147 155 A M H X S+ 0 0 0 -4,-0.9 4,-3.7 1,-0.2 -2,-0.2 0.929 106.1 49.2 -52.4 -50.2 83.1 29.6 53.7 148 156 A L H X S+ 0 0 72 -4,-3.6 4,-2.4 1,-0.2 -1,-0.2 0.868 111.9 47.0 -57.3 -45.4 86.5 29.1 52.2 149 157 A Q H X S+ 0 0 66 -4,-0.6 4,-1.0 -5,-0.3 -1,-0.2 0.770 116.1 45.6 -68.2 -29.1 86.8 25.4 53.5 150 158 A M H >X S+ 0 0 2 -4,-2.7 4,-2.3 2,-0.2 3,-0.6 0.956 110.9 51.9 -74.4 -56.0 83.4 24.7 52.3 151 159 A Q H 3X S+ 0 0 58 -4,-3.7 4,-2.5 1,-0.3 5,-0.2 0.889 106.4 56.6 -44.5 -48.3 84.0 26.4 48.9 152 160 A D H 3X S+ 0 0 85 -4,-2.4 4,-1.9 1,-0.2 -1,-0.3 0.919 107.9 44.7 -56.6 -46.7 87.1 24.3 48.4 153 161 A I H < - 0 0 41 -4,-1.4 3,-1.6 -5,-0.2 -1,-0.3 -0.864 55.8-148.8-154.5 115.5 82.9 16.2 35.4 163 171 A S T 3 S+ 0 0 91 -2,-0.3 -4,-0.1 1,-0.3 -3,-0.1 0.498 92.1 73.5 -52.6 -20.7 85.7 18.5 34.5 164 172 A E T 3 S+ 0 0 105 -5,-0.1 -1,-0.3 2,-0.0 27,-0.1 0.316 73.3 107.9 -80.1 -4.0 83.2 20.6 32.4 165 173 A Y < - 0 0 17 -3,-1.6 2,-0.4 -7,-0.2 24,-0.2 -0.384 50.6-159.4 -80.5 163.0 81.4 22.1 35.3 166 174 A I E -B 188 0B 58 22,-1.9 22,-2.0 -2,-0.1 2,-0.3 -0.872 13.0-178.2-143.0 107.4 81.6 25.6 36.4 167 175 A A E -B 187 0B 19 -2,-0.4 2,-0.3 20,-0.2 20,-0.2 -0.803 7.4-177.5-113.2 156.5 80.7 26.7 39.9 168 176 A T E -B 186 0B 31 18,-1.9 18,-5.2 -2,-0.3 2,-0.7 -0.986 20.4-148.2-150.3 134.9 80.6 29.9 41.7 169 177 A V E -B 185 0B 6 -2,-0.3 16,-0.2 16,-0.3 2,-0.0 -0.940 35.5-175.0-103.5 110.3 79.8 30.8 45.2 170 178 A C > + 0 0 4 14,-2.3 4,-0.7 -2,-0.7 3,-0.4 -0.083 30.7 51.4 -95.6-160.4 78.2 34.2 44.9 171 179 A G H > S- 0 0 17 90,-0.3 4,-2.4 1,-0.2 6,-0.1 -0.370 111.1 -21.0 76.4-140.2 76.9 37.0 47.3 172 180 A S H 4>S+ 0 0 29 2,-0.2 5,-0.8 1,-0.2 4,-0.4 0.891 135.0 62.0 -71.7 -37.7 78.5 38.6 50.3 173 181 A F H >45S+ 0 0 14 -3,-0.4 3,-1.3 1,-0.3 -2,-0.2 0.940 111.7 35.3 -47.5 -56.4 80.8 35.6 50.4 174 182 A R H 3<5S+ 0 0 54 -4,-0.7 -1,-0.3 1,-0.3 -2,-0.2 0.887 109.7 65.8 -63.8 -43.8 82.0 36.5 47.1 175 183 A R T 3<5S- 0 0 74 -4,-2.4 -1,-0.3 90,-0.2 -2,-0.2 0.483 123.3-106.0 -59.3 -5.4 81.7 40.1 48.0 176 184 A G T < 5 + 0 0 28 -3,-1.3 -3,-0.2 -4,-0.4 -1,-0.1 -0.253 58.6 170.8 107.0 -41.0 84.4 39.3 50.5 177 185 A A < - 0 0 39 -5,-0.8 -1,-0.2 -6,-0.1 -33,-0.1 0.456 39.1-130.5 -12.4 119.5 82.3 39.4 53.7 178 186 A E S S+ 0 0 152 -35,-0.1 -34,-3.4 -34,-0.1 -33,-0.4 0.793 91.4 10.6 -39.6 -49.2 83.8 38.2 57.1 179 187 A S E -A 143 0A 42 -36,-0.3 2,-0.3 -35,-0.1 -1,-0.1 -0.951 68.0-166.7-137.2 152.2 80.8 35.8 57.8 180 188 A S E -A 142 0A 1 -38,-3.8 -38,-1.6 -2,-0.3 3,-0.1 -0.882 20.4-139.9-135.2 162.0 77.9 34.6 55.7 181 189 A G S S+ 0 0 35 1,-0.3 65,-0.4 -2,-0.3 2,-0.3 0.619 82.5 7.8-103.7 -9.8 74.7 32.9 56.6 182 190 A D S S- 0 0 64 -40,-0.1 2,-0.7 63,-0.1 -1,-0.3 -0.904 71.1-117.0-168.0 138.8 74.4 30.4 53.7 183 191 A M E - c 0 247B 2 63,-1.6 65,-2.1 -2,-0.3 2,-0.7 -0.777 23.3-160.6 -93.6 119.3 76.6 29.3 50.9 184 192 A D E - c 0 248B 41 -2,-0.7 -14,-2.3 -14,-0.4 2,-0.7 -0.873 4.0-165.3-101.5 102.8 75.1 30.0 47.4 185 193 A V E -Bc 169 249B 0 63,-2.8 65,-1.2 -2,-0.7 2,-0.3 -0.893 3.1-161.0 -97.1 107.8 76.7 27.8 44.7 186 194 A L E -Bc 168 250B 4 -18,-5.2 -18,-1.9 -2,-0.7 2,-0.4 -0.665 20.2-170.4 -85.0 128.7 75.9 29.1 41.1 187 195 A L E +Bc 167 251B 0 63,-1.0 65,-3.8 -2,-0.3 2,-0.3 -0.969 17.5 162.3-144.8 144.2 76.4 26.4 38.6 188 196 A T E -Bc 166 252B 0 -22,-2.0 -22,-1.9 -2,-0.4 5,-0.1 -0.826 13.4-164.7-139.4 177.7 76.6 25.8 35.0 189 197 A H E > - c 0 253B 13 63,-0.8 3,-1.3 3,-0.5 65,-0.8 -0.930 27.6-127.5-167.0 141.3 77.7 23.5 32.3 190 198 A P T 3 S+ 0 0 56 0, 0.0 -25,-0.1 0, 0.0 -1,-0.1 0.746 107.0 65.3 -68.1 -27.4 78.2 23.9 28.6 191 199 A S T 3 S+ 0 0 61 1,-0.1 2,-0.4 -27,-0.1 -3,-0.0 0.378 101.5 69.2 -76.5 10.4 76.1 20.9 27.7 192 200 A F < + 0 0 18 -3,-1.3 62,-4.3 60,-0.1 -3,-0.5 -0.941 59.5 136.1-141.5 115.4 73.3 23.2 29.2 193 201 A T - 0 0 34 -2,-0.4 5,-0.3 60,-0.3 -5,-0.0 -0.898 67.7 -62.7-146.8 163.1 72.0 26.4 27.6 194 202 A S S S+ 0 0 67 -2,-0.3 4,-0.1 1,-0.2 62,-0.0 0.602 128.5 19.4 -14.1 -64.0 68.7 28.2 27.0 195 203 A E S S+ 0 0 144 2,-0.1 3,-0.3 1,-0.0 -1,-0.2 0.988 84.9 107.5 -80.4 -68.0 67.2 25.6 24.6 196 204 A S S S- 0 0 48 1,-0.2 2,-0.6 3,-0.0 -3,-0.2 0.201 88.3-111.6 -20.1 76.3 69.1 22.2 25.1 197 205 A T - 0 0 130 -5,-0.1 -1,-0.2 2,-0.0 -2,-0.1 0.142 53.7 -88.9 -27.7 71.5 66.2 20.6 26.9 198 206 A K - 0 0 101 -2,-0.6 -5,-0.1 -3,-0.3 27,-0.1 0.043 24.2-131.3 55.8-162.7 67.7 20.3 30.3 199 207 A Q > - 0 0 84 25,-0.2 3,-4.3 -7,-0.1 4,-0.4 -0.122 15.7-169.6 169.1 72.2 69.7 17.4 31.8 200 208 A P T >> S+ 0 0 51 0, 0.0 4,-1.3 0, 0.0 3,-1.0 0.778 86.8 64.3 -41.1 -39.8 68.1 16.8 35.2 201 209 A K H 3> S+ 0 0 128 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.680 82.4 79.6 -60.8 -23.6 71.1 14.6 35.9 202 210 A L H <> S+ 0 0 4 -3,-4.3 4,-0.8 1,-0.2 -1,-0.2 0.907 104.7 28.7 -51.2 -48.2 73.3 17.6 35.7 203 211 A L H <> S+ 0 0 0 -3,-1.0 4,-2.6 -4,-0.4 5,-0.3 0.877 116.3 61.8 -76.7 -43.9 72.5 18.8 39.2 204 212 A H H X S+ 0 0 43 -4,-1.3 4,-1.1 1,-0.2 -2,-0.2 0.636 97.2 60.3 -57.9 -25.1 71.8 15.2 40.5 205 213 A Q H X S+ 0 0 69 -4,-1.7 4,-1.3 2,-0.2 -1,-0.2 0.949 110.3 38.1 -70.6 -54.2 75.4 14.2 39.8 206 214 A V H >X S+ 0 0 0 -4,-0.8 4,-2.6 2,-0.3 3,-2.2 0.975 115.4 51.7 -59.8 -57.1 76.9 16.7 42.0 207 215 A V H 3X S+ 0 0 1 -4,-2.6 4,-1.4 1,-0.3 5,-0.2 0.886 109.2 56.3 -47.9 -38.5 74.3 16.4 44.7 208 216 A E H 3X S+ 0 0 128 -4,-1.1 4,-1.0 -5,-0.3 -1,-0.3 0.838 108.9 43.0 -65.3 -32.4 75.0 12.9 44.4 209 217 A Q H XX S+ 0 0 28 -3,-2.2 4,-1.9 -4,-1.3 3,-0.8 0.965 107.2 56.7 -75.1 -53.1 78.7 13.4 45.1 210 218 A L H 3X>S+ 0 0 1 -4,-2.6 6,-2.2 1,-0.3 4,-1.7 0.788 110.7 46.4 -49.5 -29.8 78.5 15.8 47.9 211 219 A Q H 3<5S+ 0 0 79 -4,-1.4 -1,-0.3 -5,-0.4 -2,-0.2 0.856 105.9 61.8 -80.6 -31.3 76.4 13.3 49.7 212 220 A K H <<5S+ 0 0 146 -4,-1.0 -2,-0.2 -3,-0.8 -1,-0.2 0.774 112.2 36.0 -59.5 -34.7 78.8 10.6 48.7 213 221 A V H <5S- 0 0 52 -4,-1.9 -1,-0.2 -5,-0.0 -2,-0.2 0.794 116.6-110.9 -90.1 -35.2 81.5 12.4 50.6 214 222 A H T <5S+ 0 0 145 -4,-1.7 18,-0.3 -5,-0.3 -3,-0.2 0.213 86.1 113.6 117.7 -5.6 79.3 13.6 53.5 215 223 A F S > -c 189 0B 18 0, 0.0 3,-2.1 0, 0.0 4,-0.8 -0.459 25.5-134.0 -63.4 133.3 72.3 27.7 31.5 254 262 A K T 34 S+ 0 0 49 -62,-4.3 3,-0.4 -65,-0.8 4,-0.2 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0.667 32.5-142.0 -82.5 164.9 74.9 44.1 46.4 268 276 A D H 3> S+ 0 0 114 1,-0.3 4,-1.1 2,-0.2 5,-0.1 0.774 110.0 44.3 -54.1 -26.2 71.3 44.8 46.1 269 277 A I H 3> S+ 0 0 80 57,-0.3 4,-1.0 2,-0.2 -1,-0.3 0.697 109.9 54.6 -89.8 -22.3 72.5 48.4 45.8 270 278 A F H <> S+ 0 0 0 -3,-1.0 4,-1.9 55,-0.3 -2,-0.2 0.855 113.9 40.4 -74.1 -43.0 75.4 47.6 43.4 271 279 A N H X S+ 0 0 8 -4,-2.4 4,-4.0 2,-0.2 5,-0.5 0.964 113.1 53.3 -67.4 -60.4 73.2 45.9 40.9 272 280 A K H X S+ 0 0 148 -4,-1.1 4,-1.4 -5,-0.3 -2,-0.2 0.866 113.2 47.6 -45.5 -42.4 70.3 48.4 41.2 273 281 A N H X S+ 0 0 96 -4,-1.0 4,-1.2 2,-0.2 -1,-0.3 0.929 117.5 38.0 -70.0 -43.5 72.8 51.0 40.6 274 282 A M H X S+ 0 0 2 -4,-1.9 4,-2.7 2,-0.2 5,-0.3 0.932 114.3 53.7 -69.2 -50.7 74.4 49.4 37.5 275 283 A R H X S+ 0 0 69 -4,-4.0 4,-0.8 1,-0.3 10,-0.3 0.851 108.7 52.4 -49.4 -42.1 71.2 48.0 36.1 276 284 A A H X S+ 0 0 44 -4,-1.4 4,-0.7 -5,-0.5 3,-0.3 0.873 109.6 50.1 -61.4 -42.0 70.0 51.6 36.4 277 285 A H H >X S+ 0 0 41 -4,-1.2 4,-1.9 1,-0.2 3,-1.7 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