==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/DNA 21-SEP-04 1XI1 . COMPND 2 MOLECULE: 5'-D(P*TP*TP*TP*TP*T)-3'; . SOURCE 2 SYNTHETIC: YES; . AUTHOR S.KAMTEKAR,A.J.BERMAN,J.WANG,J.M.LAZARO,M.DE VEGA,L.BLANCO, . 1142 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 55152.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 795 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 270 23.6 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 . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 15 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 100 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 96 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 265 23.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.5 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 0 0 2 2 2 3 1 2 0 2 0 0 0 2 0 0 4 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 2 0 4 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 . 8 4 4 3 6 6 6 2 2 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 . 6 0 0 2 0 0 2 0 1 1 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 P 0 0 180 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 120.5 48.5 62.5 -65.6 2 6 A R - 0 0 86 50,-0.1 50,-0.2 1,-0.0 2,-0.1 -0.637 360.0-142.5 -80.5 123.5 46.2 59.6 -66.4 3 7 A K - 0 0 93 -2,-0.5 50,-2.8 48,-0.4 2,-0.4 -0.451 13.3-145.4 -78.7 160.2 43.4 60.2 -68.9 4 8 A M E -a 53 0A 21 48,-0.2 24,-1.3 -2,-0.1 25,-0.6 -0.997 14.7-170.9-133.0 129.3 40.0 58.6 -68.3 5 9 A Y E -aB 54 27A 6 48,-2.2 50,-1.8 -2,-0.4 2,-0.6 -0.884 21.4-140.4-123.3 154.3 37.6 57.3 -70.9 6 10 A S E -aB 55 26A 1 20,-2.5 20,-1.1 -2,-0.3 2,-0.2 -0.944 36.3-177.4-110.3 109.8 34.0 56.1 -71.0 7 11 A C E +aB 56 25A 4 48,-3.1 50,-0.6 -2,-0.6 2,-0.3 -0.661 14.5 175.7-112.1 165.1 33.9 53.2 -73.5 8 12 A A E - B 0 24A 24 16,-1.8 16,-1.5 -2,-0.2 2,-0.3 -0.982 13.3-149.8-162.0 154.6 31.3 50.8 -75.0 9 13 A F E - B 0 23A 16 -2,-0.3 2,-0.4 14,-0.2 14,-0.2 -0.865 5.8-151.4-124.7 158.7 31.0 48.0 -77.6 10 14 A E E - B 0 22A 20 12,-2.2 11,-2.8 -2,-0.3 12,-1.5 -0.994 28.4-171.7-131.4 123.9 28.1 46.9 -79.8 11 15 A T E - B 0 20A 20 -2,-0.4 9,-0.2 9,-0.3 7,-0.1 -0.746 24.0-101.7-123.4 166.2 28.2 43.2 -80.6 12 16 A T - 0 0 20 7,-2.6 -1,-0.1 -2,-0.2 133,-0.1 -0.325 20.2-144.5 -76.1 162.6 26.6 40.5 -82.8 13 17 A T + 0 0 83 549,-0.1 2,-0.4 131,-0.1 5,-0.1 0.446 62.5 106.1-111.1 -1.3 24.1 38.0 -81.3 14 18 A K B > -H 17 0B 124 3,-0.6 3,-0.9 1,-0.1 -2,-0.1 -0.664 62.2-143.9 -85.8 131.2 24.9 34.8 -83.2 15 19 A V T 3 S+ 0 0 67 -2,-0.4 3,-0.5 1,-0.3 -1,-0.1 0.887 104.5 42.0 -56.7 -40.6 26.7 32.1 -81.4 16 20 A E T 3 S+ 0 0 145 1,-0.2 -1,-0.3 541,-0.1 -2,-0.0 0.524 122.7 39.2 -86.4 -6.4 28.7 31.2 -84.5 17 21 A D B < S+H 14 0B 64 -3,-0.9 2,-0.6 2,-0.0 -3,-0.6 -0.389 74.3 158.8-141.1 60.0 29.3 34.8 -85.5 18 22 A C + 0 0 11 -3,-0.5 2,-0.3 540,-0.4 -5,-0.1 -0.763 18.9 131.1 -90.0 119.1 30.0 36.7 -82.3 19 23 A R - 0 0 50 -2,-0.6 -7,-2.6 542,-0.1 2,-0.6 -0.990 58.7 -95.2-161.7 163.7 31.9 40.0 -82.8 20 24 A V E +B 11 0A 13 -2,-0.3 20,-0.5 -9,-0.2 -9,-0.3 -0.754 32.9 174.5 -84.8 119.0 32.1 43.7 -82.1 21 25 A W E + 0 0 11 -11,-2.8 2,-0.3 -2,-0.6 -10,-0.2 0.530 68.0 20.7-103.8 -7.0 30.5 45.7 -84.8 22 26 A A E +B 10 0A 0 -12,-1.5 -12,-2.2 16,-0.1 2,-0.3 -0.965 61.4 177.1-158.7 140.9 30.8 49.2 -83.2 23 27 A Y E -BC 9 37A 5 14,-2.4 14,-1.0 -2,-0.3 2,-0.3 -0.883 3.3-175.4-137.0 170.5 32.9 50.7 -80.4 24 28 A G E -BC 8 36A 0 -16,-1.5 -16,-1.8 -2,-0.3 2,-0.3 -0.907 7.9-172.3-169.7 140.1 33.2 54.1 -78.9 25 29 A Y E -BC 7 35A 32 10,-1.7 10,-2.1 -2,-0.3 2,-0.3 -0.993 7.1-172.1-135.8 142.3 35.3 56.0 -76.3 26 30 A M E -BC 6 34A 0 -20,-1.1 -20,-2.5 -2,-0.3 2,-1.1 -0.992 33.4-109.6-135.7 143.3 34.9 59.5 -74.9 27 31 A N E -B 5 0A 8 6,-2.8 3,-0.4 3,-0.6 -22,-0.2 -0.601 23.8-150.6 -77.1 100.2 37.1 61.6 -72.6 28 32 A I S S+ 0 0 0 -24,-1.3 3,-0.3 -2,-1.1 -1,-0.2 0.760 97.9 38.9 -38.0 -36.9 35.3 61.7 -69.3 29 33 A E S S+ 0 0 115 -25,-0.6 2,-0.5 1,-0.3 -1,-0.3 0.850 126.4 33.5 -87.8 -36.4 36.9 65.1 -68.6 30 34 A D > - 0 0 80 -3,-0.4 3,-2.4 3,-0.1 -3,-0.6 -0.800 65.0-173.2-123.2 89.7 36.7 66.5 -72.1 31 35 A H T 3 S+ 0 0 43 -2,-0.5 -3,-0.1 1,-0.3 -1,-0.1 0.360 78.9 74.0 -64.4 7.6 33.6 65.2 -73.8 32 36 A S T 3 S+ 0 0 91 -5,-0.1 2,-0.7 1,-0.1 -1,-0.3 0.642 83.9 75.4 -92.1 -18.2 34.7 66.9 -77.1 33 37 A E < + 0 0 53 -3,-2.4 -6,-2.8 -6,-0.2 2,-0.3 -0.849 68.1 118.6 -96.3 114.7 37.3 64.1 -77.5 34 38 A Y E -C 26 0A 73 -2,-0.7 2,-0.3 -8,-0.2 -8,-0.2 -0.973 39.3-154.0-170.0 159.3 35.7 60.9 -78.6 35 39 A K E -C 25 0A 91 -10,-2.1 -10,-1.7 -2,-0.3 2,-0.4 -1.000 2.8-165.5-146.9 141.5 35.6 58.3 -81.4 36 40 A I E +C 24 0A 16 -2,-0.3 2,-0.2 -12,-0.2 -12,-0.2 -0.977 25.1 158.6-129.6 116.4 33.1 55.8 -82.8 37 41 A G E -C 23 0A 8 -14,-1.0 -14,-2.4 -2,-0.4 3,-0.0 -0.742 43.6-131.0-129.8 178.5 34.4 53.1 -85.2 38 42 A N S S+ 0 0 74 -16,-0.2 2,-0.4 -2,-0.2 113,-0.2 0.084 79.7 83.4-120.6 25.2 33.4 49.6 -86.5 39 43 A S > - 0 0 40 1,-0.1 4,-1.7 -16,-0.0 3,-0.4 -0.935 51.4-166.1-135.7 112.5 36.7 47.7 -85.9 40 44 A L H > S+ 0 0 27 -20,-0.5 4,-3.0 -2,-0.4 5,-0.2 0.802 95.9 59.5 -61.8 -32.0 37.8 46.1 -82.7 41 45 A D H > S+ 0 0 109 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.885 106.5 48.3 -63.7 -37.2 41.3 45.8 -84.1 42 46 A E H > S+ 0 0 92 -3,-0.4 4,-1.4 2,-0.2 -2,-0.2 0.872 112.2 47.5 -71.4 -37.1 41.2 49.6 -84.4 43 47 A F H X S+ 0 0 0 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.935 112.5 49.0 -68.4 -47.3 40.0 50.1 -80.9 44 48 A M H X S+ 0 0 0 -4,-3.0 4,-2.4 2,-0.2 -2,-0.2 0.822 105.4 57.1 -61.5 -36.0 42.5 47.7 -79.4 45 49 A A H X S+ 0 0 38 -4,-1.7 4,-0.9 -5,-0.2 -1,-0.2 0.927 111.5 44.6 -60.6 -43.2 45.4 49.4 -81.3 46 50 A W H >X S+ 0 0 38 -4,-1.4 4,-2.7 1,-0.2 3,-1.0 0.933 108.6 57.2 -64.5 -46.5 44.3 52.6 -79.6 47 51 A V H 3X S+ 0 0 0 -4,-2.7 4,-0.5 1,-0.3 5,-0.3 0.901 105.8 49.9 -52.3 -45.9 43.9 50.8 -76.2 48 52 A L H 3< S+ 0 0 38 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.738 117.3 40.7 -67.0 -23.9 47.6 49.6 -76.3 49 53 A K H << S+ 0 0 164 -3,-1.0 -2,-0.2 -4,-0.9 -1,-0.2 0.805 97.1 75.7 -92.9 -34.4 48.8 53.2 -77.1 50 54 A V H < - 0 0 31 -4,-2.7 -47,-0.2 -5,-0.1 -2,-0.1 0.635 69.7-157.6 -59.0 -23.8 46.6 55.4 -74.8 51 55 A Q < + 0 0 64 -4,-0.5 -48,-0.4 1,-0.1 62,-0.2 0.918 54.1 107.3 42.8 55.3 48.3 54.7 -71.4 52 56 A A S S- 0 0 0 -5,-0.3 62,-1.7 -50,-0.2 2,-0.5 -0.709 75.7 -84.8-141.3-166.8 45.1 55.7 -69.5 53 57 A D E -ad 4 114A 23 -50,-2.8 -48,-2.2 -2,-0.2 2,-0.3 -0.958 40.3-165.1-113.8 122.0 42.2 54.4 -67.5 54 58 A L E -ad 5 115A 0 60,-3.0 62,-3.2 -2,-0.5 2,-0.4 -0.806 4.4-158.2-109.5 149.1 39.1 53.1 -69.4 55 59 A Y E -ad 6 116A 12 -50,-1.8 -48,-3.1 -2,-0.3 2,-0.4 -0.990 7.4-176.3-128.5 130.9 35.7 52.3 -68.1 56 60 A F E > -ad 7 117A 3 60,-2.3 62,-2.5 -2,-0.4 2,-1.0 -0.929 33.9-117.3-117.9 147.7 33.1 50.0 -69.6 57 61 A H T 3 S+ 0 0 43 -50,-0.6 5,-0.1 -2,-0.4 60,-0.1 -0.774 102.4 5.3 -91.7 107.3 29.6 49.7 -68.1 58 62 A N T >> S- 0 0 66 -2,-1.0 3,-1.8 38,-0.1 4,-1.1 0.939 75.6-168.0 82.1 67.8 29.4 46.1 -67.0 59 63 A L H <> S+ 0 0 0 -3,-0.5 4,-3.5 1,-0.3 5,-0.3 0.723 75.9 81.4 -57.7 -26.0 33.0 45.0 -67.9 60 64 A K H 34 S+ 0 0 85 36,-0.2 -1,-0.3 1,-0.2 4,-0.2 0.787 102.7 35.7 -52.8 -27.7 32.0 41.4 -67.5 61 65 A F H X> S+ 0 0 52 -3,-1.8 3,-1.3 2,-0.1 4,-0.9 0.926 122.2 39.2 -91.2 -60.8 30.6 41.6 -71.0 62 66 A A H 3X S+ 0 0 6 -4,-1.1 4,-1.8 1,-0.3 3,-0.3 0.859 109.2 64.4 -59.1 -36.6 33.0 43.9 -72.8 63 67 A G H 3X S+ 0 0 0 -4,-3.5 4,-2.6 1,-0.2 -1,-0.3 0.752 93.5 61.3 -60.9 -25.0 36.0 42.3 -71.1 64 68 A A H <> S+ 0 0 0 -3,-1.3 4,-2.1 -5,-0.3 -1,-0.2 0.948 106.2 44.3 -68.9 -45.6 35.3 39.0 -72.7 65 69 A F H X S+ 0 0 4 -4,-0.9 4,-1.2 -3,-0.3 -2,-0.2 0.864 114.2 52.6 -65.9 -33.7 35.8 40.4 -76.2 66 70 A I H X S+ 0 0 0 -4,-1.8 4,-2.4 2,-0.2 3,-0.3 0.927 110.4 43.8 -67.8 -47.8 38.9 42.3 -74.9 67 71 A I H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.897 109.4 59.2 -63.8 -39.8 40.7 39.2 -73.4 68 72 A N H X S+ 0 0 4 -4,-2.1 4,-0.7 -5,-0.2 -1,-0.2 0.847 110.2 43.2 -54.6 -38.4 39.7 37.2 -76.5 69 73 A W H X S+ 0 0 32 -4,-1.2 4,-1.0 -3,-0.3 3,-0.5 0.909 112.2 51.1 -75.0 -48.0 41.7 39.8 -78.5 70 74 A L H ><>S+ 0 0 0 -4,-2.4 5,-2.0 1,-0.2 3,-0.9 0.917 107.7 53.4 -56.6 -47.0 44.7 40.1 -76.2 71 75 A E H 3<5S+ 0 0 46 -4,-2.8 3,-0.5 1,-0.3 -1,-0.2 0.769 109.6 48.5 -61.4 -29.3 45.1 36.3 -76.1 72 76 A R H 3<5S+ 0 0 130 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.650 108.5 56.3 -85.8 -15.3 45.3 36.1 -79.9 73 77 A N T <<5S- 0 0 77 -4,-1.0 -1,-0.2 -3,-0.9 -2,-0.1 -0.267 127.4 -76.9-114.6 47.3 47.8 38.9 -80.2 74 78 A G T 5S+ 0 0 60 -3,-0.5 2,-0.4 1,-0.2 -3,-0.2 0.582 91.5 124.1 78.2 9.8 50.7 37.9 -78.1 75 79 A F < - 0 0 10 -5,-2.0 2,-0.3 -6,-0.2 -1,-0.2 -0.862 33.4-179.1-107.3 141.2 49.3 38.6 -74.7 76 80 A K E -e 85 0A 128 8,-0.8 10,-1.6 -2,-0.4 2,-0.1 -0.945 37.1 -94.6-132.6 153.2 49.1 36.1 -71.8 77 81 A W E -e 86 0A 74 -2,-0.3 2,-0.3 8,-0.2 10,-0.2 -0.448 42.4-176.8 -67.7 139.5 47.7 36.4 -68.3 78 82 A S - 0 0 21 8,-1.8 3,-0.2 -2,-0.1 7,-0.1 -0.899 30.1-135.1-146.9 113.8 50.4 37.2 -65.7 79 83 A A S S+ 0 0 43 -2,-0.3 2,-0.2 1,-0.2 9,-0.1 0.612 91.1 1.2 -37.4 -28.4 49.7 37.5 -62.0 80 84 A D S S- 0 0 129 1,-0.2 -1,-0.2 6,-0.1 2,-0.1 -0.708 112.0 -42.9-170.8 113.3 51.8 40.7 -61.8 81 85 A G + 0 0 32 -3,-0.2 -1,-0.2 -2,-0.2 21,-0.2 -0.328 57.0 145.9 70.3-146.5 53.6 42.8 -64.4 82 86 A L > - 0 0 90 -3,-0.1 3,-0.6 2,-0.1 20,-0.2 0.892 60.4 -93.0 72.5 105.7 55.8 41.2 -67.1 83 87 A P T 3 S+ 0 0 64 0, 0.0 20,-0.2 0, 0.0 3,-0.1 0.005 108.4 23.7 -47.5 149.6 55.8 43.1 -70.4 84 88 A N T 3 S+ 0 0 82 18,-0.6 -8,-0.8 1,-0.2 2,-0.3 0.796 104.6 98.3 59.4 35.7 53.3 41.9 -72.9 85 89 A T E < -eF 76 102A 1 -3,-0.6 17,-2.7 17,-0.5 2,-0.4 -0.893 59.4-139.9-140.9 169.8 50.9 40.4 -70.4 86 90 A Y E -eF 77 101A 1 -10,-1.6 -8,-1.8 -2,-0.3 15,-0.2 -0.995 6.7-152.8-138.3 138.5 47.8 41.4 -68.7 87 91 A N E - F 0 100A 31 13,-2.1 13,-2.1 -2,-0.4 2,-0.3 -0.640 17.8-164.8-102.6 164.4 46.6 40.9 -65.1 88 92 A T E - F 0 99A 12 -2,-0.2 2,-0.3 11,-0.2 11,-0.2 -0.945 24.9-147.2-147.1 168.2 42.9 40.7 -64.0 89 93 A I E + F 0 98A 63 9,-1.7 8,-3.0 -2,-0.3 9,-1.1 -0.791 35.5 150.3-140.8 92.2 40.5 40.8 -61.1 90 94 A I E - F 0 96A 8 308,-0.4 308,-1.3 -2,-0.3 6,-0.2 -0.997 39.3-128.7-123.7 126.4 37.6 38.6 -61.7 91 95 A S B > -I 397 0C 27 4,-2.3 3,-2.0 -2,-0.4 307,-0.3 -0.146 24.9-102.1 -76.0 169.5 36.0 37.1 -58.5 92 96 A R T 3 S+ 0 0 83 304,-0.6 799,-0.4 1,-0.3 305,-0.1 0.866 125.2 51.1 -57.6 -33.8 35.1 33.5 -57.7 93 97 A M T 3 S- 0 0 117 797,-0.1 -1,-0.3 2,-0.1 797,-0.1 0.438 126.3 -98.2 -87.1 2.5 31.5 34.3 -58.6 94 98 A G < + 0 0 2 -3,-2.0 2,-0.6 1,-0.3 -2,-0.1 0.696 69.6 149.3 92.3 21.4 32.4 35.9 -61.9 95 99 A Q - 0 0 87 -36,-0.0 -4,-2.3 -35,-0.0 2,-0.4 -0.790 36.5-144.5 -93.1 123.2 32.4 39.6 -61.1 96 100 A W E +F 90 0A 6 -2,-0.6 -37,-0.2 -6,-0.2 -6,-0.2 -0.714 31.7 157.9 -88.9 129.6 34.8 41.6 -63.2 97 101 A Y E + 0 0 62 -8,-3.0 20,-0.7 -2,-0.4 2,-0.3 0.661 60.3 1.6-119.1 -28.4 36.7 44.6 -61.5 98 102 A M E -FG 89 116A 24 -9,-1.1 -9,-1.7 18,-0.2 2,-0.5 -0.966 35.7-162.1-167.4 147.3 39.7 45.2 -63.7 99 103 A I E -FG 88 115A 0 16,-2.3 16,-3.1 -2,-0.3 2,-0.6 -0.965 20.7-167.8-129.0 110.3 41.9 44.4 -66.7 100 104 A D E -FG 87 114A 31 -13,-2.1 -13,-2.1 -2,-0.5 2,-0.6 -0.893 3.9-162.1-103.8 121.6 45.5 45.7 -66.5 101 105 A I E -FG 86 113A 0 12,-2.1 12,-1.7 -2,-0.6 2,-0.3 -0.900 4.8-161.8-110.2 119.9 47.5 45.6 -69.7 102 106 A C E +FG 85 112A 9 -17,-2.7 -18,-0.6 -2,-0.6 -17,-0.5 -0.773 21.7 174.2-103.7 143.0 51.2 45.9 -69.5 103 107 A L E - 0 0 52 8,-1.9 2,-0.2 1,-0.6 9,-0.1 -0.046 56.8-100.7-130.6 25.7 53.6 46.8 -72.3 104 108 A G E - 0 0 7 -19,-0.1 7,-3.4 7,-0.1 -1,-0.6 -0.547 48.0 -68.0 91.8-159.1 56.8 47.0 -70.3 105 109 A Y E - G 0 110A 139 5,-0.3 5,-0.3 -2,-0.2 2,-0.2 -0.702 26.1-154.6-124.8 178.6 58.6 50.0 -69.0 106 110 A K S S- 0 0 149 3,-1.6 3,-0.3 -2,-0.2 -2,-0.0 -0.745 84.9 -11.1-159.7 105.7 60.5 53.0 -70.4 107 111 A G S S- 0 0 76 -2,-0.2 3,-0.1 1,-0.2 0, 0.0 0.876 131.3 -52.5 69.2 38.2 63.0 54.7 -68.2 108 112 A K S S+ 0 0 205 1,-0.2 2,-0.4 0, 0.0 -1,-0.2 0.677 117.7 103.8 72.9 19.6 61.8 52.9 -65.1 109 113 A R S S- 0 0 130 -3,-0.3 -3,-1.6 2,-0.0 -1,-0.2 -0.999 71.5-120.9-130.9 128.4 58.1 53.8 -65.5 110 114 A K E - G 0 105A 102 -2,-0.4 2,-0.7 -5,-0.3 -5,-0.3 -0.381 14.2-135.0 -73.4 146.7 55.7 51.1 -66.8 111 115 A I E + 0 0 27 -7,-3.4 -8,-1.9 -2,-0.1 2,-0.3 -0.862 45.9 136.8-102.2 108.5 53.7 51.6 -69.9 112 116 A H E - G 0 102A 23 -2,-0.7 2,-0.4 -10,-0.2 -10,-0.2 -0.943 46.5-141.4-152.9 176.2 50.1 50.5 -69.5 113 117 A T E - G 0 101A 0 -12,-1.7 -12,-2.1 -2,-0.3 2,-0.4 -0.977 20.3-159.6-136.6 116.4 46.3 50.8 -69.9 114 118 A V E -dG 53 100A 6 -62,-1.7 -60,-3.0 -2,-0.4 2,-0.4 -0.833 3.5-156.8-103.1 136.4 43.9 49.7 -67.1 115 119 A I E -dG 54 99A 0 -16,-3.1 -16,-2.3 -2,-0.4 2,-0.2 -0.915 15.3-178.1-111.4 135.3 40.2 48.9 -67.8 116 120 A Y E -dG 55 98A 43 -62,-3.2 -60,-2.3 -2,-0.4 2,-0.7 -0.781 30.8-108.1-126.7 172.1 37.5 49.1 -65.1 117 121 A D E > -d 56 0A 2 -20,-0.7 3,-1.5 -2,-0.2 4,-0.3 -0.897 16.3-166.3-104.9 115.4 33.8 48.5 -64.6 118 122 A S G >> S+ 0 0 0 -62,-2.5 4,-2.6 -2,-0.7 3,-1.5 0.764 86.8 75.1 -69.6 -21.9 31.8 51.7 -64.3 119 123 A L G 34 S+ 0 0 48 -63,-0.7 -1,-0.3 1,-0.3 -62,-0.1 0.641 90.4 57.6 -64.1 -11.7 29.0 49.5 -63.0 120 124 A K G <4 S+ 0 0 45 -3,-1.5 66,-2.3 64,-0.1 67,-0.4 0.656 111.9 38.4 -91.0 -20.2 31.0 49.2 -59.8 121 125 A K T <4 S+ 0 0 0 -3,-1.5 -2,-0.2 -4,-0.3 -3,-0.1 0.739 130.9 28.3 -97.1 -31.0 31.0 53.0 -59.3 122 126 A L S < S- 0 0 0 -4,-2.6 2,-2.1 2,-0.1 -1,-0.3 -0.819 77.6-163.4-132.6 87.5 27.4 53.6 -60.5 123 127 A P + 0 0 66 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 -0.182 57.1 83.6 -70.9 47.0 25.6 50.4 -59.8 124 128 A F S S- 0 0 44 -2,-2.1 -2,-0.1 2,-0.0 2,-0.0 -0.920 85.7 -86.0-142.4 166.8 22.6 51.0 -62.0 125 129 A P > - 0 0 82 0, 0.0 4,-2.7 0, 0.0 5,-0.2 -0.322 43.4-109.8 -69.4 158.1 21.7 50.5 -65.7 126 130 A V H > S+ 0 0 33 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.911 117.4 51.4 -56.6 -47.7 22.6 53.4 -68.1 127 131 A K H >> S+ 0 0 84 2,-0.2 4,-2.2 1,-0.2 3,-0.5 0.968 110.9 47.2 -56.0 -55.3 19.0 54.4 -68.7 128 132 A K H 3> S+ 0 0 84 1,-0.3 4,-2.9 2,-0.2 5,-0.4 0.936 110.8 52.5 -50.7 -51.5 18.3 54.6 -64.9 129 133 A I H 3X S+ 0 0 0 -4,-2.7 4,-1.7 1,-0.2 -1,-0.3 0.845 108.7 52.3 -54.3 -34.8 21.5 56.6 -64.4 130 134 A A H <<>S+ 0 0 2 -4,-2.0 5,-3.4 -3,-0.5 4,-0.4 0.929 113.4 41.9 -67.7 -45.3 20.3 59.0 -67.1 131 135 A K H ><5S+ 0 0 160 -4,-2.2 3,-1.2 3,-0.2 -2,-0.2 0.972 117.8 44.4 -66.6 -56.0 16.9 59.5 -65.5 132 136 A D H 3<5S+ 0 0 29 -4,-2.9 244,-0.2 1,-0.3 -1,-0.2 0.799 117.3 45.2 -61.9 -32.0 18.1 59.8 -61.9 133 137 A F T 3<5S- 0 0 6 -4,-1.7 240,-0.5 -5,-0.4 -1,-0.3 0.420 110.8-117.5 -93.5 3.0 21.1 62.1 -62.8 134 138 A K T < 5 + 0 0 134 -3,-1.2 2,-0.4 -4,-0.4 -3,-0.2 0.959 58.6 157.9 64.2 49.3 19.1 64.3 -65.1 135 139 A L < - 0 0 22 -5,-3.4 -1,-0.2 -6,-0.2 2,-0.1 -0.909 49.2-104.9-112.1 135.0 21.1 63.4 -68.2 136 140 A T - 0 0 117 -2,-0.4 2,-0.4 1,-0.0 32,-0.1 -0.335 42.9-172.7 -56.4 123.2 19.9 63.8 -71.7 137 141 A V - 0 0 53 -2,-0.1 2,-0.3 -7,-0.0 24,-0.1 -0.980 24.4-119.4-126.6 131.2 19.0 60.4 -73.1 138 142 A L - 0 0 49 -2,-0.4 2,-0.2 22,-0.1 27,-0.0 -0.487 34.4-115.5 -69.5 130.1 18.0 59.5 -76.7 139 143 A K S S+ 0 0 160 -2,-0.3 -1,-0.1 2,-0.0 2,-0.1 -0.456 77.5 0.2 -68.4 129.5 14.6 57.9 -76.9 140 144 A G S S- 0 0 53 -2,-0.2 2,-0.3 2,-0.0 -2,-0.0 -0.334 77.9-109.5 88.3-172.4 14.6 54.3 -78.1 141 145 A D - 0 0 56 -2,-0.1 17,-0.1 0, 0.0 3,-0.1 -0.996 32.9 -69.1-161.0 160.4 17.5 52.0 -79.1 142 146 A I - 0 0 11 -2,-0.3 2,-2.4 1,-0.2 3,-0.1 -0.037 55.6-102.2 -47.4 145.3 19.4 50.3 -81.8 143 147 A D > - 0 0 86 1,-0.2 3,-0.6 2,-0.0 -1,-0.2 -0.530 39.9-164.0 -73.6 81.7 17.7 47.3 -83.5 144 148 A Y T 3 S+ 0 0 127 -2,-2.4 2,-0.4 1,-0.3 -1,-0.2 0.705 81.0 50.7 -42.2 -28.5 19.8 44.9 -81.5 145 149 A H T 3 S+ 0 0 152 -3,-0.1 2,-0.4 -133,-0.1 -1,-0.3 -0.518 77.3 121.7-118.2 71.4 18.8 42.2 -83.9 146 150 A K S < S- 0 0 84 -3,-0.6 2,-0.3 -2,-0.4 -4,-0.0 -0.941 73.2 -92.8-122.7 143.7 19.5 43.5 -87.3 147 151 A E + 0 0 180 -2,-0.4 -2,-0.1 1,-0.1 -135,-0.0 -0.406 45.4 176.3 -62.3 121.6 21.8 41.8 -89.7 148 152 A R - 0 0 17 -2,-0.3 3,-0.1 4,-0.1 -1,-0.1 -0.706 6.0-177.6-132.4 84.9 25.3 43.1 -89.4 149 153 A P > - 0 0 79 0, 0.0 3,-2.3 0, 0.0 2,-0.1 -0.155 46.7 -71.2 -73.0 167.8 27.9 41.3 -91.6 150 154 A V T 3 S+ 0 0 126 1,-0.3 -129,-0.0 2,-0.0 0, 0.0 -0.427 127.4 35.6 -59.8 134.6 31.6 42.0 -91.8 151 155 A G T 3 S+ 0 0 68 1,-0.3 -1,-0.3 -113,-0.2 -130,-0.0 0.288 83.4 159.4 101.3 -8.6 31.9 45.4 -93.5 152 156 A Y < - 0 0 31 -3,-2.3 2,-0.6 1,-0.1 -1,-0.3 -0.184 34.5-137.9 -52.3 134.9 28.8 46.8 -91.9 153 157 A K - 0 0 159 1,-0.0 2,-0.4 0, 0.0 -1,-0.1 -0.856 15.2-125.1-101.7 121.1 28.6 50.6 -91.9 154 158 A I - 0 0 22 -2,-0.6 -116,-0.0 -133,-0.1 -132,-0.0 -0.490 29.4-133.6 -65.8 118.8 27.3 52.2 -88.8 155 159 A T > - 0 0 42 -2,-0.4 4,-2.9 1,-0.1 5,-0.2 -0.329 21.2-107.7 -72.6 156.0 24.3 54.4 -89.8 156 160 A P H > S+ 0 0 111 0, 0.0 4,-1.0 0, 0.0 -1,-0.1 0.816 119.7 52.3 -53.0 -35.2 24.1 58.0 -88.4 157 161 A E H >> S+ 0 0 133 2,-0.2 4,-1.3 1,-0.2 3,-1.2 0.980 111.3 43.7 -65.0 -57.4 21.2 57.0 -86.1 158 162 A E H 3> S+ 0 0 7 1,-0.3 4,-1.8 2,-0.2 3,-0.5 0.897 109.1 62.1 -53.6 -40.1 23.1 54.0 -84.5 159 163 A Y H 3X S+ 0 0 82 -4,-2.9 4,-1.6 1,-0.2 -1,-0.3 0.818 102.7 48.3 -56.6 -34.3 26.1 56.4 -84.3 160 164 A A H <>S+ 0 0 1 -4,-2.7 5,-1.7 -5,-0.2 3,-0.9 0.935 111.6 45.8 -62.1 -46.9 31.3 61.8 -59.4 177 181 A F H ><5S+ 0 0 40 -4,-3.1 3,-1.4 1,-0.2 -2,-0.2 0.815 107.1 57.7 -68.3 -30.3 35.0 62.7 -59.8 178 182 A K H 3<5S+ 0 0 156 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.642 101.8 58.2 -72.8 -14.0 34.4 66.4 -59.3 179 183 A Q T <<5S- 0 0 94 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.183 124.3-102.7 -98.6 14.3 32.9 65.5 -56.0 180 184 A G T < 5S+ 0 0 34 -3,-1.4 2,-1.8 1,-0.2 -3,-0.2 0.486 83.0 131.4 79.9 0.7 36.0 63.8 -54.7 181 185 A L < + 0 0 8 -5,-1.7 2,-0.4 -6,-0.2 -1,-0.2 -0.575 21.6 150.4 -86.4 75.4 34.6 60.3 -55.3 182 186 A D + 0 0 75 -2,-1.8 2,-0.2 -5,-0.1 -1,-0.1 -0.428 27.5 114.5-108.4 58.2 37.7 59.1 -57.1 183 187 A R S S- 0 0 111 -2,-0.4 6,-0.1 2,-0.1 3,-0.1 -0.678 73.3-116.1-119.7 174.2 37.8 55.4 -56.3 184 188 A M S S+ 0 0 66 -2,-0.2 2,-0.3 1,-0.1 -67,-0.1 0.757 99.9 31.3 -79.3 -29.8 37.4 52.2 -58.2 185 189 A T S > S- 0 0 22 1,-0.1 4,-1.3 -64,-0.1 -64,-0.3 -0.936 73.2-127.9-131.8 155.6 34.2 51.3 -56.3 186 190 A A H > S+ 0 0 8 -66,-2.3 4,-1.7 -2,-0.3 5,-0.1 0.848 114.2 58.4 -64.6 -34.5 31.3 53.2 -54.7 187 191 A G H > S+ 0 0 16 -67,-0.4 4,-1.8 1,-0.2 -1,-0.2 0.914 107.5 44.4 -61.8 -42.8 32.1 51.1 -51.6 188 192 A S H > S+ 0 0 27 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.711 106.4 61.4 -74.5 -21.9 35.6 52.5 -51.5 189 193 A D H X S+ 0 0 4 -4,-1.3 4,-2.2 2,-0.2 -1,-0.2 0.892 105.9 47.6 -69.7 -36.2 34.3 56.0 -52.2 190 194 A S H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.939 109.7 50.7 -69.2 -47.2 32.4 55.8 -49.0 191 195 A L H X S+ 0 0 19 -4,-1.8 4,-3.3 1,-0.2 -1,-0.2 0.885 110.6 51.0 -58.8 -37.6 35.3 54.5 -47.0 192 196 A K H X S+ 0 0 55 -4,-1.8 4,-2.6 2,-0.2 -1,-0.2 0.949 111.0 47.1 -64.6 -48.1 37.4 57.4 -48.3 193 197 A G H X S+ 0 0 13 -4,-2.2 4,-0.6 1,-0.2 -1,-0.2 0.848 115.0 47.9 -62.1 -33.2 34.8 59.9 -47.4 194 198 A F H >X S+ 0 0 1 -4,-2.5 4,-1.4 2,-0.2 3,-1.2 0.943 112.3 46.9 -72.6 -47.2 34.5 58.3 -44.0 195 199 A K H 3X S+ 0 0 66 -4,-3.3 4,-1.5 1,-0.3 -2,-0.2 0.845 107.5 58.6 -63.2 -31.1 38.3 58.2 -43.5 196 200 A D H 3< S+ 0 0 99 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.713 106.7 49.7 -70.0 -19.9 38.5 61.8 -44.6 197 201 A I H << S+ 0 0 53 -3,-1.2 -1,-0.2 -4,-0.6 -2,-0.2 0.778 121.9 27.5 -90.5 -30.1 36.1 62.8 -41.8 198 202 A I H X S- 0 0 26 -4,-1.4 4,-0.6 1,-0.1 -2,-0.2 0.401 113.6-109.9-112.1 0.8 37.8 61.1 -38.8 199 203 A T H X - 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