==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 16-MAR-06 2GDO . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR V.LE,J.DOVE,E.FANG,D.E.BUSSIERE . 269 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13902.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 65.4 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 . 45 16.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 23 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 24.5 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 2 0 1 0 0 1 1 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 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 . 2 3 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 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 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 1 A M 0 0 196 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 14.8 19.6 5.7 72.8 2 2 A A + 0 0 112 1,-0.1 0, 0.0 2,-0.0 0, 0.0 0.687 360.0 22.4 -49.1 -16.1 19.6 8.4 70.1 3 3 A V S S- 0 0 66 3,-0.0 -1,-0.1 2,-0.0 0, 0.0 0.938 72.0-162.6 -79.4 -93.8 16.7 6.1 68.9 4 4 A P S S- 0 0 57 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.765 73.6 -32.6 -88.3 141.2 15.2 4.1 70.8 5 5 A F S > S+ 0 0 108 1,-0.1 3,-2.8 2,-0.0 24,-0.3 0.101 93.9 125.6 87.4 -21.9 13.3 1.4 68.8 6 6 A V T 3 + 0 0 57 1,-0.3 23,-0.4 23,-0.1 24,-0.3 0.773 67.3 54.7 -46.8 -42.9 12.6 3.7 65.9 7 7 A E T 3 S+ 0 0 110 21,-0.1 2,-0.9 22,-0.1 -1,-0.3 0.259 81.0 112.5 -80.2 15.5 14.1 1.4 63.2 8 8 A D < - 0 0 66 -3,-2.8 21,-2.5 2,-0.0 2,-0.6 -0.801 49.3-172.3 -89.3 105.9 11.8 -1.4 64.4 9 9 A W E -A 28 0A 53 -2,-0.9 2,-0.4 19,-0.2 19,-0.2 -0.889 14.3-140.9-105.4 118.6 9.3 -2.0 61.5 10 10 A D E -A 27 0A 83 17,-2.5 17,-1.2 -2,-0.6 2,-0.2 -0.633 13.1-130.0 -83.6 130.0 6.5 -4.4 62.3 11 11 A L E +A 26 0A 124 -2,-0.4 15,-0.2 15,-0.2 2,-0.1 -0.525 48.6 130.5 -76.4 142.1 5.3 -6.8 59.6 12 12 A V E + 0 0 63 13,-1.3 -1,-0.1 1,-0.4 14,-0.1 -0.288 42.8 37.0-154.8-126.5 1.6 -6.8 58.9 13 13 A Q E S- 0 0 133 11,-0.1 12,-2.5 1,-0.1 2,-0.9 -0.214 72.3-127.7 -52.7 130.7 -0.9 -6.6 56.0 14 14 A T E -A 24 0A 71 10,-0.2 10,-0.2 1,-0.2 -1,-0.1 -0.746 19.7-169.7 -91.0 106.6 0.5 -8.4 53.0 15 15 A L E + 0 0 60 8,-0.9 9,-0.2 -2,-0.9 -1,-0.2 0.841 35.1 179.7 -65.6 -34.5 0.4 -6.2 50.0 16 16 A G E +A 23 0A 19 7,-1.7 7,-0.7 1,-0.1 5,-0.2 -0.295 27.2 82.4 87.2-156.5 1.3 -9.2 47.9 17 17 A E + 0 0 115 5,-0.1 4,-0.2 3,-0.1 6,-0.2 0.308 65.4 33.7 42.5-168.5 1.8 -9.7 44.2 18 18 A G S S+ 0 0 35 2,-0.3 5,-0.1 1,-0.2 4,-0.1 0.193 73.2 69.3 -57.7 177.2 5.0 -9.0 42.3 19 19 A A S S- 0 0 13 2,-0.1 -1,-0.2 19,-0.1 2,-0.1 0.081 131.5 -63.0 -70.9 108.1 7.7 -8.8 41.8 20 20 A Y S S- 0 0 220 20,-0.0 -2,-0.3 0, 0.0 2,-0.2 0.018 114.4 -14.5 81.9 -29.7 6.9 -12.5 42.1 21 21 A G S S+ 0 0 27 -5,-0.2 -2,-0.1 -4,-0.2 -3,-0.1 -0.648 93.0 25.0 123.7 162.2 5.9 -11.9 45.7 22 22 A E + 0 0 70 -2,-0.2 17,-3.3 1,-0.1 2,-0.5 0.759 23.2 167.7-106.6 154.0 5.7 -10.5 48.3 23 23 A V E -AB 16 38A 24 -7,-0.7 -7,-1.7 15,-0.3 -8,-0.9 -0.987 29.5-159.9-109.1 126.3 5.7 -6.8 49.3 24 24 A Q E -AB 14 37A 28 13,-3.4 13,-2.4 -2,-0.5 2,-0.3 -0.551 17.9-112.7 -99.1 167.3 4.5 -6.4 52.9 25 25 A L E - B 0 36A 23 -12,-2.5 -13,-1.3 11,-0.2 2,-0.4 -0.753 29.1-159.0 -90.8 149.3 3.1 -3.4 54.8 26 26 A A E -AB 11 35A 4 9,-1.3 9,-1.5 -2,-0.3 2,-0.3 -0.853 10.5-170.9-137.2 101.2 5.3 -2.0 57.6 27 27 A V E -AB 10 34A 49 -17,-1.2 -17,-2.5 -2,-0.4 7,-0.2 -0.682 32.8-120.6 -75.8 140.9 4.0 0.1 60.4 28 28 A N E -A 9 0A 8 5,-1.2 -19,-0.2 -2,-0.3 -21,-0.1 -0.508 10.5-134.0 -79.7 156.9 6.9 1.5 62.4 29 29 A R S S+ 0 0 133 -21,-2.5 -23,-0.1 -23,-0.4 -1,-0.1 0.893 98.9 29.2 -78.9 -40.8 7.0 0.6 66.1 30 30 A V S S+ 0 0 67 -24,-0.3 -24,-0.1 -22,-0.3 -1,-0.1 0.946 145.4 6.3 -85.6 -57.2 7.8 4.1 67.5 31 31 A T S S- 0 0 94 -25,-0.2 -2,-0.1 2,-0.1 -1,-0.1 0.530 88.0-140.0-104.6 -15.0 6.1 6.5 65.0 32 32 A E + 0 0 131 -26,-0.1 -3,-0.1 1,-0.1 -23,-0.0 0.827 31.1 174.7 51.7 39.0 4.4 3.8 62.9 33 33 A E - 0 0 94 -6,-0.1 -5,-1.2 1,-0.1 2,-0.4 -0.413 33.7-118.7 -56.2 151.0 5.1 5.5 59.6 34 34 A A E +B 27 0A 34 -7,-0.2 49,-0.5 49,-0.1 2,-0.3 -0.850 37.2 179.8-101.4 136.4 3.8 3.1 56.9 35 35 A V E -BC 26 82A 1 -9,-1.5 -9,-1.3 -2,-0.4 2,-0.6 -0.977 30.9-120.9-136.0 150.7 6.3 1.6 54.4 36 36 A A E -BC 25 81A 12 45,-3.7 45,-4.1 -2,-0.3 2,-0.6 -0.805 29.8-170.0 -86.6 121.5 6.3 -0.7 51.4 37 37 A V E -BC 24 80A 11 -13,-2.4 -13,-3.4 -2,-0.6 2,-0.3 -0.901 5.7-160.0-118.9 103.8 8.7 -3.6 52.1 38 38 A K E -BC 23 79A 3 41,-1.1 41,-2.7 -2,-0.6 2,-0.6 -0.646 12.8-143.2 -81.7 134.3 9.4 -5.9 49.2 39 39 A I E + C 0 78A 35 -17,-3.3 2,-0.3 -2,-0.3 39,-0.2 -0.880 24.9 173.4-108.0 116.6 10.8 -9.3 50.2 40 40 A V E - C 0 77A 15 37,-1.9 37,-1.5 -2,-0.6 2,-0.2 -0.766 13.6-142.4-125.7 167.6 13.4 -10.9 48.0 41 41 A D E - C 0 76A 84 -2,-0.3 2,-0.9 35,-0.2 35,-0.2 -0.711 24.6-118.4-126.4 162.2 15.6 -14.0 48.1 42 42 A M 0 0 126 33,-1.2 33,-0.1 -2,-0.2 34,-0.1 -0.797 360.0 360.0 -95.9 85.5 19.0 -15.4 47.3 43 43 A K 0 0 102 2,-1.3 -3,-0.0 -2,-0.9 0, 0.0 -0.524 360.0 360.0-173.7 360.0 17.8 -18.0 44.9 44 ! 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 45 48 A C 0 0 62 0, 0.0 -2,-1.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 127.9 18.5 -12.8 41.8 46 49 A P + 0 0 80 0, 0.0 -3,-0.0 0, 0.0 -5,-0.0 0.592 360.0 37.6 -68.5-163.4 20.9 -11.3 42.3 47 50 A E S > S+ 0 0 128 -2,-0.2 4,-1.3 0, 0.0 0, 0.0 -0.977 114.2 59.9 -88.8 4.5 22.4 -9.7 40.5 48 51 A N H > S+ 0 0 90 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.779 105.0 57.5 -55.1 -26.1 19.1 -8.5 39.0 49 52 A I H > S+ 0 0 13 2,-0.2 4,-2.9 1,-0.2 5,-0.4 0.977 98.3 53.6 -68.9 -57.5 18.3 -7.3 42.5 50 53 A K H > S+ 0 0 114 1,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.783 109.3 54.9 -49.5 -26.0 21.3 -5.0 43.0 51 54 A K H X S+ 0 0 75 -4,-1.3 4,-2.6 2,-0.2 5,-0.3 0.952 107.8 45.1 -71.8 -51.7 20.1 -3.5 39.8 52 55 A E H X S+ 0 0 9 -4,-1.7 4,-3.1 1,-0.2 -2,-0.2 0.924 117.4 46.3 -54.2 -46.5 16.6 -2.8 41.0 53 56 A I H X S+ 0 0 15 -4,-2.9 4,-0.6 2,-0.2 -1,-0.2 0.820 110.7 52.5 -69.1 -32.7 18.0 -1.4 44.2 54 57 A C H < S+ 0 0 85 -4,-1.6 -1,-0.2 -5,-0.4 -2,-0.2 0.884 115.3 40.6 -71.7 -39.7 20.6 0.7 42.3 55 58 A I H >X S+ 0 0 4 -4,-2.6 3,-3.5 1,-0.2 4,-1.0 0.937 109.6 59.3 -68.7 -48.9 17.9 2.2 40.1 56 59 A N H 3< S+ 0 0 4 -4,-3.1 11,-0.3 1,-0.3 -1,-0.2 0.670 98.5 60.4 -56.0 -18.4 15.5 2.6 43.0 57 60 A K T 3< S+ 0 0 165 -4,-0.6 -1,-0.3 -3,-0.2 -2,-0.2 0.512 102.4 54.4 -86.4 -5.5 18.2 4.8 44.7 58 61 A M T <4 S+ 0 0 77 -3,-3.5 -2,-0.2 -5,-0.0 -1,-0.2 0.789 81.6 102.7 -92.4 -33.4 17.9 7.2 41.7 59 62 A L < + 0 0 5 -4,-1.0 8,-0.5 1,-0.1 2,-0.1 -0.299 33.2 160.4 -67.5 126.9 14.2 7.9 41.8 60 63 A N + 0 0 108 -2,-0.1 2,-0.3 6,-0.1 -1,-0.1 -0.560 32.6 105.7-144.9 78.2 13.1 11.2 43.2 61 64 A H > - 0 0 50 3,-0.4 3,-0.9 -2,-0.1 53,-0.0 -0.983 66.9-127.5-153.2 147.4 9.7 12.2 42.1 62 65 A E T 3 S+ 0 0 116 -2,-0.3 4,-0.1 1,-0.3 52,-0.0 0.501 112.8 52.9 -81.8 -2.8 6.3 12.3 43.8 63 66 A N T 3 S+ 0 0 7 79,-0.1 80,-3.8 2,-0.1 2,-0.5 0.410 102.0 70.6-104.1 -4.2 4.8 10.2 41.0 64 67 A V B < S-e 143 0B 1 -3,-0.9 -3,-0.4 78,-0.3 80,-0.2 -0.952 97.5-107.1-109.7 132.0 7.5 7.6 41.3 65 68 A V - 0 0 6 78,-3.1 2,-0.3 -2,-0.5 -4,-0.1 -0.243 43.7-120.2 -53.3 145.2 7.5 5.4 44.4 66 69 A K - 0 0 71 -4,-0.1 16,-2.6 -6,-0.1 2,-0.3 -0.683 14.4-136.7-104.4 146.2 10.3 6.4 46.8 67 70 A F E +D 81 0A 20 -8,-0.5 14,-0.2 -11,-0.3 3,-0.1 -0.676 24.9 165.8 -98.4 149.2 13.3 4.5 48.1 68 71 A Y E - 0 0 105 12,-2.0 2,-0.3 1,-0.4 13,-0.1 0.595 56.2 -79.2-125.6 -40.9 14.6 4.5 51.7 69 72 A G E -D 80 0A 21 11,-1.0 11,-2.8 2,-0.0 -1,-0.4 -0.979 35.0-107.3 161.0-169.5 17.0 1.6 51.9 70 73 A H E -D 79 0A 66 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.972 13.0-138.9-156.5 137.3 17.4 -2.2 52.3 71 74 A R E -D 78 0A 96 7,-1.5 7,-2.8 -2,-0.3 -2,-0.0 -0.839 12.1-148.2 -99.9 140.0 18.5 -4.6 55.0 72 75 A R > + 0 0 159 -2,-0.4 4,-0.6 5,-0.2 -1,-0.1 0.894 21.1 174.8 -78.1 -42.8 20.6 -7.5 53.9 73 76 A E T >4 - 0 0 128 2,-0.1 3,-0.7 4,-0.1 2,-0.4 0.780 63.9 -82.6 40.0 37.3 19.4 -10.1 56.4 74 77 A G T 34 S- 0 0 57 1,-0.2 0, 0.0 -33,-0.0 0, 0.0 -0.600 108.3 -1.9 77.9-127.5 21.5 -12.7 54.6 75 78 A N T 34 S+ 0 0 86 -2,-0.4 -33,-1.2 -33,-0.1 2,-0.5 0.252 123.1 79.6 -87.4 12.8 19.9 -14.2 51.6 76 79 A I E << -C 41 0A 34 -3,-0.7 2,-0.5 -4,-0.6 -35,-0.2 -0.978 67.6-156.5-119.3 122.0 16.7 -12.2 52.2 77 80 A Q E -C 40 0A 18 -37,-1.5 -37,-1.9 -2,-0.5 2,-0.8 -0.826 4.9-150.9 -97.0 127.8 16.6 -8.5 51.1 78 81 A Y E -CD 39 71A 64 -7,-2.8 -7,-1.5 -2,-0.5 2,-0.6 -0.865 14.1-156.7 -96.9 108.5 14.2 -6.2 52.9 79 82 A L E -CD 38 70A 0 -41,-2.7 -41,-1.1 -2,-0.8 2,-0.7 -0.757 1.4-153.8 -90.2 122.3 13.3 -3.5 50.4 80 83 A F E +CD 37 69A 21 -11,-2.8 -12,-2.0 -2,-0.6 -11,-1.0 -0.855 28.0 164.9-100.8 111.2 12.1 -0.2 52.0 81 84 A L E -CD 36 67A 15 -45,-4.1 -45,-3.7 -2,-0.7 -14,-0.2 -0.877 42.7 -81.3-133.2 154.8 9.8 1.6 49.6 82 85 A E E -C 35 0A 30 -16,-2.6 2,-0.4 -2,-0.3 -47,-0.1 -0.254 46.9-131.2 -58.8 133.1 7.3 4.4 49.6 83 86 A Y - 0 0 63 -49,-0.5 2,-0.4 -57,-0.1 -1,-0.1 -0.696 19.6-170.6 -91.7 137.8 3.8 3.4 50.8 84 87 A C - 0 0 12 -2,-0.4 52,-0.2 52,-0.1 3,-0.2 -0.996 8.0-168.2-122.8 129.3 0.6 4.2 49.0 85 88 A S S S+ 0 0 59 -2,-0.4 51,-0.2 1,-0.2 -1,-0.1 0.802 78.9 73.3 -83.8 -32.2 -2.7 3.5 50.8 86 89 A G S S- 0 0 24 49,-1.2 50,-0.2 1,-0.2 -1,-0.2 0.740 90.8-150.5 -58.3 -23.8 -4.9 4.0 47.7 87 90 A G E -F 135 0B 29 48,-1.0 48,-1.7 -3,-0.2 2,-0.2 -0.445 44.0 -7.3 86.1-162.4 -3.8 0.7 46.3 88 91 A E E > -F 134 0B 22 46,-0.2 3,-1.3 1,-0.2 46,-0.2 -0.463 48.0-139.7 -73.6 136.4 -3.5 -0.2 42.6 89 92 A L G > S+ 0 0 1 44,-4.0 3,-2.5 41,-0.6 4,-0.5 0.827 105.3 75.8 -53.6 -30.7 -4.8 2.1 40.0 90 93 A F G > S+ 0 0 87 40,-1.8 3,-1.3 43,-0.4 -1,-0.3 0.886 89.2 52.8 -45.2 -45.0 -5.8 -1.3 38.7 91 94 A D G < S+ 0 0 107 -3,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.338 97.8 65.3 -83.8 8.1 -8.6 -1.5 41.3 92 95 A R G < S+ 0 0 89 -3,-2.5 2,-0.8 -4,-0.1 -1,-0.3 0.461 81.1 92.1-103.8 -5.9 -10.1 1.9 40.2 93 96 A I S < S- 0 0 28 -3,-1.3 6,-0.2 -4,-0.5 105,-0.1 -0.812 71.5-143.0 -93.4 111.7 -11.1 0.6 36.8 94 97 A E B >> -H 98 0C 113 4,-2.5 4,-2.4 -2,-0.8 3,-0.9 -0.484 32.4-104.1 -65.0 136.9 -14.6 -0.7 36.7 95 98 A P T 34 S- 0 0 107 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.487 100.9 -1.9 -66.9 131.2 -14.8 -3.8 34.4 96 99 A D T 34 S+ 0 0 96 105,-3.0 106,-0.2 -2,-0.2 105,-0.2 0.384 136.8 61.1 71.2 -7.0 -16.4 -3.1 31.0 97 100 A I T <4 S- 0 0 88 -3,-0.9 2,-0.6 104,-0.3 104,-0.2 0.768 73.1-171.8-113.4 -56.5 -16.9 0.5 32.3 98 101 A G B < -H 94 0C 2 -4,-2.4 -4,-2.5 103,-0.2 101,-0.2 -0.854 38.5 -69.6 98.2-122.9 -13.5 2.1 33.1 99 102 A M - 0 0 28 99,-0.8 2,-0.3 -2,-0.6 -6,-0.1 -0.981 58.8 -53.9-162.7 175.1 -13.8 5.4 34.9 100 103 A P >> - 0 0 77 0, 0.0 4,-2.3 0, 0.0 3,-0.9 -0.379 50.2-126.6 -60.5 117.3 -14.9 9.1 34.7 101 104 A E H 3> S+ 0 0 48 -2,-0.3 4,-2.7 1,-0.3 5,-0.2 0.767 109.7 51.4 -34.8 -44.7 -13.0 10.7 31.8 102 105 A P H 3> S+ 0 0 31 0, 0.0 4,-3.0 0, 0.0 -1,-0.3 0.943 109.0 47.6 -61.8 -52.6 -11.7 13.4 34.2 103 106 A D H <> S+ 0 0 45 -3,-0.9 4,-2.6 1,-0.2 -2,-0.2 0.902 114.7 50.1 -52.4 -41.4 -10.4 11.0 36.8 104 107 A A H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.907 110.0 47.9 -65.4 -44.1 -8.8 9.2 33.9 105 108 A Q H X S+ 0 0 14 -4,-2.7 4,-2.3 -5,-0.3 -2,-0.2 0.906 112.1 51.0 -66.3 -41.0 -7.2 12.3 32.4 106 109 A R H >X S+ 0 0 52 -4,-3.0 4,-1.9 1,-0.2 3,-0.6 0.991 110.8 46.6 -55.1 -63.7 -5.9 13.2 35.8 107 110 A F H 3X S+ 0 0 5 -4,-2.6 4,-1.2 1,-0.2 -1,-0.2 0.817 111.7 54.7 -48.7 -33.9 -4.3 9.8 36.4 108 111 A F H 3X S+ 0 0 0 -4,-1.8 4,-3.2 2,-0.2 -1,-0.2 0.897 104.2 51.5 -73.3 -41.8 -2.9 10.0 32.9 109 112 A H H S+ 0 0 3 -4,-3.1 5,-2.7 1,-0.2 -1,-0.2 0.947 114.6 48.8 -61.5 -50.0 12.2 8.6 34.5 119 122 A H H ><5S+ 0 0 10 -4,-1.9 3,-2.4 3,-0.3 -1,-0.2 0.886 103.9 66.3 -54.6 -37.5 13.0 9.0 30.9 120 123 A G H 3<5S+ 0 0 51 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.971 105.4 38.5 -41.8 -68.0 14.5 12.2 32.1 121 124 A I T 3<5S- 0 0 65 -4,-1.9 -1,-0.3 1,-0.1 -2,-0.2 0.053 125.7-102.9 -81.2 28.5 17.1 10.3 34.1 122 125 A G T < 5S+ 0 0 1 -3,-2.4 30,-2.4 1,-0.2 31,-1.7 0.705 78.4 131.6 69.2 22.6 17.5 7.9 31.2 123 126 A I E < -I 151 0D 1 -5,-2.7 2,-0.4 28,-0.2 -1,-0.2 -0.832 40.5-157.8-111.7 148.9 15.5 5.0 32.8 124 127 A T E -I 150 0D 1 26,-2.0 26,-1.9 -2,-0.3 60,-0.1 -0.988 8.9-157.0-123.7 135.5 12.7 2.9 31.4 125 128 A H - 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0 0 0 14,-0.2 3,-0.9 35,-0.1 4,-0.2 -0.254 24.3-107.3 -75.4 165.6 4.2 -2.7 22.3 173 176 A P T >> S+ 0 0 0 0, 0.0 3,-3.6 0, 0.0 4,-0.6 0.896 111.3 60.4 -62.4 -49.6 4.4 -4.3 18.8 174 177 A E H 3> S+ 0 0 1 71,-0.4 4,-1.6 1,-0.3 3,-0.2 0.660 93.4 69.6 -60.1 -14.8 8.0 -3.9 17.9 175 178 A L H <4 S+ 0 0 7 -3,-0.9 -1,-0.3 1,-0.2 -4,-0.0 0.679 107.3 38.9 -69.5 -17.7 8.8 -5.9 21.0 176 179 A L H <4 S+ 0 0 75 -3,-3.6 -2,-0.2 -4,-0.2 -1,-0.2 0.473 127.7 29.9-110.9 -7.5 7.3 -8.8 19.0 177 180 A K H < S+ 0 0 67 -4,-0.6 2,-0.4 -3,-0.2 -2,-0.2 0.370 105.3 73.5-135.6 -1.4 8.7 -8.1 15.6 178 181 A R < - 0 0 162 -4,-1.6 3,-0.1 -5,-0.2 -1,-0.1 -0.954 58.1-149.6-128.0 141.7 12.0 -6.3 16.1 179 182 A R S S+ 0 0 193 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.919 91.9 15.3 -70.1 -45.4 15.5 -7.4 17.2 180 183 A E S S+ 0 0 75 -18,-0.0 2,-0.3 2,-0.0 -18,-0.2 -0.948 72.1 174.1-130.1 154.0 16.2 -4.0 18.7 181 184 A F B -K 161 0F 13 -20,-2.2 -20,-2.2 -2,-0.3 2,-0.3 -0.988 37.2 -93.2-154.0 156.9 14.1 -1.1 19.7 182 185 A H > - 0 0 82 -2,-0.3 4,-0.7 -22,-0.2 -22,-0.1 -0.575 30.7-140.4 -74.2 136.9 14.0 2.3 21.4 183 186 A A H > S+ 0 0 0 -24,-0.5 4,-1.0 -2,-0.3 3,-0.2 0.827 92.8 56.4 -68.3 -34.8 13.1 2.1 25.1 184 187 A E H >> S+ 0 0 68 1,-0.2 4,-1.7 2,-0.2 3,-0.5 0.904 99.7 54.0 -72.7 -43.9 10.9 5.3 25.2 185 188 A P H 3> S+ 0 0 24 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.811 106.0 56.8 -62.2 -25.9 8.4 4.5 22.4 186 189 A V H 3X S+ 0 0 17 -4,-0.7 4,-2.0 2,-0.2 -2,-0.2 0.850 105.1 49.7 -73.0 -35.3 7.6 1.2 24.2 187 190 A D H X S+ 0 0 0 -4,-3.0 4,-1.9 1,-0.2 3,-0.6 0.932 107.5 53.2 -59.1 -45.8 -1.5 4.5 26.0 193 196 A I H 3X S+ 0 0 0 -4,-3.1 4,-2.4 1,-0.3 -1,-0.2 0.902 105.6 53.7 -56.6 -43.5 -2.9 1.0 26.7 194 197 A V H 3X S+ 0 0 1 -4,-1.8 4,-1.5 1,-0.2 -1,-0.3 0.795 105.1 55.5 -61.8 -28.8 -3.4 2.0 30.3 195 198 A L H X S+ 0 0 0 -4,-1.9 3,-1.1 1,-0.2 4,-1.1 0.973 111.7 46.2 -57.7 -55.4 -7.7 2.6 27.1 197 200 A A H 3X S+ 0 0 7 -4,-2.4 4,-1.8 1,-0.3 -1,-0.2 0.818 111.8 53.2 -58.9 -31.6 -8.3 0.5 30.1 198 201 A M H 3< S+ 0 0 0 -4,-1.5 -99,-0.8 -5,-0.2 -1,-0.3 0.745 119.6 33.1 -74.0 -24.3 -8.9 3.7 32.1 199 202 A L H << S+ 0 0 14 -4,-1.4 -2,-0.2 -3,-1.1 -1,-0.2 0.341 133.5 28.6-111.3 2.2 -11.5 4.8 29.6 200 203 A A H < S- 0 0 0 -4,-1.1 -3,-0.2 -3,-0.2 -102,-0.2 0.561 82.4-138.9-136.9 -29.7 -12.9 1.4 28.6 201 204 A G S < S+ 0 0 13 -4,-1.8 -105,-3.0 -5,-0.5 2,-0.3 0.692 80.4 77.3 69.2 14.2 -12.5 -1.0 31.5 202 205 A E S S- 0 0 64 -6,-0.3 -1,-0.2 -107,-0.2 -3,-0.1 -0.974 84.2-111.4-145.6 156.2 -11.4 -3.7 29.1 203 206 A L - 0 0 65 -2,-0.3 3,-0.1 1,-0.1 -33,-0.1 -0.660 19.0-134.5 -89.9 144.4 -8.1 -4.3 27.2 204 207 A P S S- 0 0 4 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.833 75.4 -16.3 -66.3 -36.3 -8.0 -3.9 23.4 205 208 A W - 0 0 5 -36,-0.2 7,-0.0 9,-0.1 8,-0.0 -0.974 56.1-112.2-166.8 170.6 -6.1 -7.1 22.6 206 209 A D S S- 0 0 86 1,-0.4 -36,-0.1 -2,-0.3 -1,-0.1 0.869 98.6 -5.2 -87.1 -41.7 -4.0 -10.0 23.9 207 210 A Q S S- 0 0 69 2,-0.2 2,-1.8 -38,-0.1 -1,-0.4 -0.976 74.0-108.2-148.0 150.9 -0.8 -9.1 22.1 208 211 A P S S+ 0 0 0 0, 0.0 2,-0.4 0, 0.0 -32,-0.1 0.000 75.7 134.0 -70.8 37.1 0.1 -6.4 19.6 209 212 A S > - 0 0 32 -2,-1.8 3,-3.2 1,-0.1 6,-0.3 -0.751 65.5-138.0 -90.7 131.7 0.3 -9.2 17.0 210 213 A D T 3 S+ 0 0 85 -2,-0.4 6,-0.3 1,-0.3 -1,-0.1 0.852 107.1 75.3 -49.2 -32.9 -1.4 -8.8 13.6 211 214 A S T 3 S+ 0 0 105 1,-0.1 2,-0.7 4,-0.1 -1,-0.3 0.548 80.2 87.7 -55.3 -7.5 -2.2 -12.4 14.5 212 215 A C S <> S- 0 0 5 -3,-3.2 4,-2.1 1,-0.2 3,-0.3 -0.863 72.3-151.1-103.0 107.2 -4.7 -10.8 16.9 213 216 A Q H > S+ 0 0 119 -2,-0.7 4,-2.1 1,-0.2 5,-0.2 0.860 99.3 52.6 -32.9 -52.3 -8.1 -10.0 15.3 214 217 A E H > S+ 0 0 81 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.955 107.4 48.4 -55.2 -54.5 -8.4 -7.2 17.7 215 218 A Y H > S+ 0 0 2 -6,-0.3 4,-2.0 -3,-0.3 -1,-0.2 0.872 111.7 51.1 -58.4 -37.3 -5.1 -5.5 16.9 216 219 A S H < S+ 0 0 24 -4,-2.1 4,-0.4 -6,-0.3 -1,-0.2 0.884 106.7 52.4 -69.3 -40.2 -5.8 -5.7 13.2 217 220 A D H >X>S+ 0 0 17 -4,-2.1 5,-2.3 -5,-0.3 4,-1.2 0.927 108.5 52.0 -60.2 -44.7 -9.2 -4.1 13.5 218 221 A W H ><5S+ 0 0 9 -4,-2.1 3,-0.8 1,-0.3 -2,-0.2 0.921 110.9 46.0 -56.9 -46.6 -7.6 -1.2 15.4 219 222 A K T 3<5S+ 0 0 69 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.515 108.9 58.7 -75.6 -4.6 -5.1 -0.8 12.6 220 223 A E T <45S- 0 0 118 -3,-1.0 -1,-0.3 -4,-0.4 -2,-0.2 0.679 112.2-125.0 -86.2 -24.8 -8.2 -1.1 10.3 221 224 A K T <<5 + 0 0 138 -4,-1.2 2,-3.3 -3,-0.8 -3,-0.2 0.562 59.1 150.9 85.8 12.3 -9.6 1.9 12.1 222 225 A K > < + 0 0 71 -5,-2.3 3,-1.8 1,-0.2 2,-0.4 -0.280 10.2 158.8 -73.1 58.8 -12.7 -0.2 12.8 223 226 A T T 3 + 0 0 40 -2,-3.3 -1,-0.2 1,-0.3 -5,-0.1 -0.025 53.1 81.0 -84.2 33.1 -13.3 1.9 15.9 224 227 A Y T 3 S+ 0 0 159 -2,-0.4 -1,-0.3 2,-0.1 2,-0.1 0.452 81.4 82.9-100.8 -12.5 -16.9 1.1 16.2 225 228 A L S <> S- 0 0 60 -3,-1.8 4,-1.5 1,-0.1 5,-0.1 -0.364 92.6 -52.5 -74.9 165.2 -15.8 -2.1 17.8 226 229 A N T 4 S+ 0 0 87 2,-0.2 -1,-0.1 1,-0.2 2,-0.1 -0.462 111.8 16.8 -72.6 157.2 -14.9 -2.2 21.5 227 230 A P T >> S+ 0 0 1 0, 0.0 3,-3.9 0, 0.0 4,-0.9 -0.919 124.0 51.1 -82.5 -24.2 -13.2 -0.8 23.4 228 231 A W T 34 S+ 0 0 6 1,-0.3 -2,-0.2 2,-0.2 -5,-0.1 0.710 102.6 67.7 -45.7 -24.1 -12.7 2.3 21.2 229 232 A K T 3< S+ 0 0 128 -4,-1.5 -1,-0.3 1,-0.2 -3,-0.2 0.875 100.7 46.7 -62.6 -37.9 -16.5 2.3 20.8 230 233 A K T <4 S+ 0 0 69 -3,-3.9 2,-0.3 -5,-0.1 -1,-0.2 0.732 97.9 91.2 -74.8 -23.4 -16.7 3.2 24.5 231 234 A I S < S- 0 0 11 -4,-0.9 -31,-0.1 1,-0.1 -35,-0.0 -0.562 78.4-123.5 -83.6 134.2 -14.0 5.9 24.2 232 235 A D > - 0 0 78 -2,-0.3 4,-1.5 -33,-0.1 5,-0.1 -0.176 29.9-104.2 -68.2 169.3 -15.0 9.5 23.4 233 236 A S H > S+ 0 0 77 2,-0.2 4,-1.3 3,-0.2 5,-0.2 0.896 110.1 56.9 -67.5 -45.0 -13.5 11.2 20.3 234 237 A A H >> S+ 0 0 1 1,-0.2 3,-1.4 2,-0.2 4,-0.8 0.963 115.7 32.8 -54.4 -66.0 -11.0 13.5 21.9 235 238 A P H 3> S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 3,-0.4 0.820 114.1 61.8 -63.2 -31.1 -8.9 10.9 23.8 236 239 A L H 3X S+ 0 0 23 -4,-1.5 4,-0.8 1,-0.3 -2,-0.2 0.718 100.5 54.5 -66.1 -22.0 -9.6 8.4 21.0 237 240 A A H << S+ 0 0 45 -3,-1.4 -1,-0.3 -4,-1.3 4,-0.2 0.769 109.2 49.4 -74.3 -28.2 -7.7 10.9 18.9 238 241 A L H >X S+ 0 0 0 -4,-0.8 4,-1.6 -3,-0.4 3,-1.3 0.893 108.2 49.2 -79.6 -43.2 -5.0 10.5 21.4 239 242 A L H 3X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.3 -1,-0.2 0.763 102.9 64.2 -68.8 -24.5 -4.9 6.8 21.5 240 243 A H H 3< S+ 0 0 57 -4,-0.8 -1,-0.3 -5,-0.2 -2,-0.2 0.684 108.1 41.9 -69.6 -18.5 -4.8 6.9 17.7 241 244 A K H <4 S+ 0 0 77 -3,-1.3 10,-1.6 -4,-0.2 3,-0.3 0.724 119.2 41.8 -98.8 -29.3 -1.4 8.6 18.0 242 245 A I H < S+ 0 0 0 -4,-1.6 2,-3.7 1,-0.2 -2,-0.2 0.956 107.5 57.9 -79.9 -59.4 0.0 6.5 20.8 243 246 A L S < S+ 0 0 5 -4,-2.0 2,-0.6 -5,-0.1 -1,-0.2 -0.209 76.2 141.8 -69.6 54.5 -1.1 3.1 19.6 244 247 A V - 0 0 38 -2,-3.7 6,-0.2 -3,-0.3 5,-0.2 -0.900 50.2-142.3-102.4 116.7 0.8 3.6 16.4 245 248 A E S S+ 0 0 62 -2,-0.6 -71,-0.4 4,-0.1 -1,-0.1 0.832 84.6 72.2 -50.8 -49.3 2.4 0.4 15.2 246 249 A N S >> S- 0 0 82 1,-0.2 3,-1.6 -73,-0.1 4,-1.2 -0.575 73.4-152.3 -69.4 115.7 5.7 2.0 13.9 247 250 A P T 34 S+ 0 0 34 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.710 96.2 56.0 -63.1 -18.1 7.6 3.0 17.0 248 251 A S T 34 S+ 0 0 101 1,-0.2 -3,-0.1 -63,-0.0 -2,-0.1 0.615 110.9 42.8 -86.8 -14.2 9.3 5.7 14.9 249 252 A A T <4 S+ 0 0 60 -3,-1.6 -1,-0.2 -5,-0.2 -4,-0.1 0.531 91.9 110.5-106.5 -11.9 5.9 7.2 13.9 250 253 A R S < S- 0 0 15 -4,-1.2 2,-0.2 -6,-0.2 -8,-0.2 0.028 79.2 -89.5 -55.8 168.0 4.3 7.0 17.4 251 254 A I - 0 0 22 -10,-1.6 2,-0.3 -13,-0.1 -1,-0.1 -0.579 38.3-135.2 -78.1 146.5 3.5 10.0 19.4 252 255 A T >> - 0 0 70 -2,-0.2 4,-2.6 1,-0.1 3,-1.5 -0.804 20.0-116.6-103.4 149.0 6.2 11.3 21.8 253 256 A I H 3> S+ 0 0 10 -2,-0.3 4,-1.6 1,-0.3 5,-0.1 0.829 115.0 60.7 -54.1 -35.3 5.4 12.4 25.4 254 257 A P H 34 S+ 0 0 83 0, 0.0 -1,-0.3 0, 0.0 -3,-0.0 0.874 112.5 38.1 -59.0 -36.3 6.5 16.0 24.6 255 258 A D H X4 S+ 0 0 75 -3,-1.5 3,-2.6 2,-0.2 -2,-0.2 0.813 105.7 64.7 -84.3 -34.3 3.7 16.1 22.0 256 259 A I H >< S+ 0 0 0 -4,-2.6 3,-1.4 1,-0.3 -1,-0.2 0.850 96.9 61.3 -52.8 -32.2 1.2 14.1 24.1 257 260 A K T 3< S+ 0 0 93 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.635 103.5 49.4 -70.0 -13.6 1.5 17.1 26.3 258 261 A K T < S+ 0 0 149 -3,-2.6 -1,-0.3 -5,-0.1 2,-0.2 0.045 83.5 127.3-113.2 23.7 0.1 19.2 23.5 259 262 A D <> - 0 0 4 -3,-1.4 4,-1.5 1,-0.1 5,-0.1 -0.588 65.2-126.1 -83.6 142.8 -2.9 17.0 22.7 260 263 A R T >4 S+ 0 0 151 -2,-0.2 3,-0.6 1,-0.2 -1,-0.1 0.939 110.8 38.2 -49.7 -54.9 -6.4 18.4 22.5 261 264 A W G >4 S+ 0 0 0 -27,-0.3 3,-1.0 1,-0.3 -1,-0.2 0.847 111.0 57.9 -71.8 -35.5 -7.8 16.0 25.0 262 265 A Y G 34 S+ 0 0 25 1,-0.2 -1,-0.3 -6,-0.2 -2,-0.2 0.759 117.5 36.9 -62.0 -23.9 -4.7 16.0 27.3 263 266 A N G << S+ 0 0 97 -4,-1.5 -1,-0.2 -3,-0.6 -2,-0.2 0.191 89.8 112.3-117.3 13.7 -5.3 19.7 27.5 264 267 A K S < S- 0 0 52 -3,-1.0 2,-0.2 -5,-0.1 -5,-0.0 -0.761 74.8-114.0 -83.3 130.6 -9.1 19.8 27.6 265 268 A P + 0 0 122 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.451 58.2 136.1 -66.8 134.0 -10.4 20.9 31.0 266 269 A L + 0 0 62 1,-0.3 2,-0.4 -2,-0.2 -163,-0.1 0.545 44.2 55.7-143.8 -50.9 -12.3 18.2 32.9 267 270 A K - 0 0 85 -165,-0.2 -1,-0.3 -166,-0.1 2,-0.3 -0.788 52.0-152.2-111.4 143.6 -11.7 17.6 36.6 268 271 A K - 0 0 188 -2,-0.4 0, 0.0 1,-0.1 0, 0.0 -0.763 22.7-122.8-104.6 153.6 -11.9 19.7 39.7 269 272 A G 0 0 67 -2,-0.3 -1,-0.1 1,-0.2 0, 0.0 -0.039 360.0 360.0 -85.7-174.0 -9.8 19.2 42.9 270 273 A A 0 0 161 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.819 360.0 360.0 50.2 360.0 -10.7 18.6 46.5