==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 19-OCT-11 3U9N . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.O.FISCHMANN . 256 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13287.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 18.8 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 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.2 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 . 22 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 24.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 1 1 0 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 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 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 7 A E 0 0 91 0, 0.0 59,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.8 0.2 -4.4 -7.3 2 8 A D + 0 0 85 2,-0.1 21,-1.2 20,-0.0 2,-0.5 0.146 360.0 97.7 -96.9 17.9 2.2 -1.7 -9.0 3 9 A W E -A 22 0A 39 19,-0.2 2,-0.5 20,-0.1 19,-0.2 -0.934 63.9-149.0-113.5 126.0 5.0 -2.3 -6.5 4 10 A D E -A 21 0A 60 17,-3.0 17,-2.7 -2,-0.5 2,-1.1 -0.780 14.3-136.7 -92.2 127.9 8.0 -4.5 -7.2 5 11 A L E +A 20 0A 63 -2,-0.5 15,-0.3 15,-0.2 3,-0.1 -0.746 31.5 173.0 -85.7 99.9 9.5 -6.3 -4.2 6 12 A V E + 0 0 79 13,-2.3 2,-0.3 -2,-1.1 -1,-0.2 0.700 51.2 0.4 -86.7 -23.6 13.2 -5.7 -4.9 7 13 A Q E -A 19 0A 100 12,-1.1 12,-2.8 0, 0.0 2,-0.5 -0.949 65.4-104.7-169.5 147.7 15.0 -7.0 -1.8 8 14 A T E +A 18 0A 54 -2,-0.3 10,-0.2 10,-0.2 3,-0.1 -0.610 36.7 167.6 -75.8 119.7 14.7 -8.7 1.6 9 15 A L E + 0 0 62 8,-3.1 2,-0.4 -2,-0.5 9,-0.2 0.853 66.9 19.5 -96.7 -52.9 15.2 -6.1 4.3 10 16 A G E -A 17 0A 11 7,-2.1 7,-3.1 2,-0.1 2,-0.5 -0.981 57.5-178.4-129.3 126.3 14.1 -7.9 7.4 11 17 A E E +A 16 0A 144 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.960 40.9 94.5-122.9 109.1 13.7 -11.6 8.0 12 18 A G E > S-A 15 0A 33 3,-1.4 3,-2.3 -2,-0.5 -2,-0.1 -0.932 87.9 -52.1-168.3-167.5 12.4 -12.6 11.4 13 19 A A T 3 S+ 0 0 113 1,-0.3 3,-0.1 -2,-0.3 -2,-0.0 0.721 119.0 73.3 -58.4 -22.6 9.5 -13.6 13.6 14 20 A Y T 3 S- 0 0 98 1,-0.2 2,-0.7 3,-0.0 -1,-0.3 0.537 115.0-115.9 -68.7 -4.2 7.8 -10.4 12.4 15 21 A G E < -A 12 0A 33 -3,-2.3 -3,-1.4 17,-0.1 2,-0.3 -0.922 61.5 -41.7 105.5-106.6 7.3 -12.3 9.2 16 22 A E E -AB 11 33A 58 17,-1.4 17,-3.6 -2,-0.7 2,-0.5 -0.985 41.5-151.6-159.6 146.1 9.3 -10.5 6.6 17 23 A V E -AB 10 32A 35 -7,-3.1 -8,-3.1 -2,-0.3 -7,-2.1 -0.983 20.2-174.7-122.1 126.1 10.0 -6.9 5.4 18 24 A Q E -AB 8 31A 24 13,-3.0 13,-2.7 -2,-0.5 2,-0.5 -0.850 28.8-117.4-119.8 157.1 10.9 -6.2 1.8 19 25 A L E -AB 7 30A 19 -12,-2.8 -13,-2.3 -2,-0.3 -12,-1.1 -0.801 36.3-166.1 -89.3 126.6 12.0 -3.1 -0.1 20 26 A A E -AB 5 29A 0 9,-3.0 9,-2.3 -2,-0.5 2,-0.4 -0.952 7.0-163.8-120.4 138.6 9.3 -2.3 -2.7 21 27 A V E -AB 4 28A 30 -17,-2.7 -17,-3.0 -2,-0.4 2,-0.7 -0.978 22.1-126.0-124.9 133.4 9.7 0.1 -5.6 22 28 A N E > -A 3 0A 10 5,-2.6 4,-1.9 -2,-0.4 2,-0.2 -0.676 14.5-149.1 -79.6 112.9 6.9 1.6 -7.7 23 29 A R T 4 S+ 0 0 151 -21,-1.2 -1,-0.1 -2,-0.7 -20,-0.1 0.130 92.8 39.9 -69.5 23.6 7.7 0.8 -11.3 24 30 A V T 4 S+ 0 0 114 -2,-0.2 -1,-0.2 -22,-0.2 -21,-0.1 0.498 127.9 20.2-131.5 -70.0 6.0 4.0 -12.3 25 31 A T T 4 S- 0 0 115 2,-0.1 -2,-0.1 1,-0.0 -3,-0.0 0.586 94.0-132.5 -83.9 -11.2 6.7 6.9 -9.9 26 32 A E < + 0 0 149 -4,-1.9 -3,-0.1 1,-0.2 2,-0.1 0.627 50.2 154.8 69.6 15.3 9.8 5.1 -8.7 27 33 A E - 0 0 95 -5,-0.1 -5,-2.6 -6,-0.1 2,-0.4 -0.434 33.8-140.5 -72.7 148.2 8.9 5.8 -5.0 28 34 A A E +B 21 0A 39 -7,-0.2 44,-0.5 -2,-0.1 2,-0.3 -0.912 27.1 162.3-115.1 140.2 10.3 3.3 -2.5 29 35 A V E -B 20 0A 1 -9,-2.3 -9,-3.0 -2,-0.4 2,-0.3 -0.934 36.3-108.2-144.9 166.7 8.6 2.0 0.5 30 36 A A E -BC 19 70A 10 40,-3.3 40,-3.1 -2,-0.3 2,-0.5 -0.743 26.7-155.4 -98.6 148.3 8.9 -0.9 3.0 31 37 A V E -BC 18 69A 0 -13,-2.7 -13,-3.0 -2,-0.3 2,-0.6 -0.973 3.5-157.3-129.6 119.5 6.5 -3.9 2.9 32 38 A K E -BC 17 68A 25 36,-2.6 36,-2.4 -2,-0.5 2,-0.5 -0.848 15.6-163.4 -95.6 119.2 5.8 -6.1 5.8 33 39 A I E BC 16 67A 17 -17,-3.6 -17,-1.4 -2,-0.6 34,-0.2 -0.905 360.0 360.0-109.7 131.1 4.5 -9.5 4.7 34 40 A V 0 0 78 32,-1.5 -1,-0.1 -2,-0.5 31,-0.1 0.452 360.0 360.0-109.5 360.0 2.8 -11.9 7.0 35 ! 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 36 50 A E 0 0 209 0, 0.0 2,-0.3 0, 0.0 101,-0.1 0.000 360.0 360.0 360.0 59.2 -0.2 -10.4 17.4 37 51 A N > - 0 0 83 99,-0.3 4,-2.1 1,-0.1 5,-0.2 -0.926 360.0-152.4-151.0 120.9 -3.1 -9.3 15.2 38 52 A I H > S+ 0 0 51 -2,-0.3 4,-2.9 1,-0.2 5,-0.3 0.858 95.2 60.8 -58.7 -41.1 -3.0 -7.5 11.8 39 53 A K H > S+ 0 0 154 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.958 109.9 39.2 -52.6 -57.3 -6.3 -5.9 12.4 40 54 A K H > S+ 0 0 92 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.898 113.9 55.3 -61.8 -42.9 -5.2 -4.0 15.4 41 55 A E H X S+ 0 0 13 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.929 111.0 44.4 -56.9 -46.6 -1.8 -3.2 14.0 42 56 A I H X S+ 0 0 11 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.920 112.9 51.7 -64.0 -43.9 -3.4 -1.6 10.9 43 57 A C H < S+ 0 0 73 -4,-2.4 4,-0.4 -5,-0.3 -2,-0.2 0.888 113.4 43.8 -60.9 -41.5 -5.9 0.3 13.0 44 58 A I H >< S+ 0 0 5 -4,-2.8 3,-1.8 1,-0.2 4,-0.5 0.946 111.5 54.1 -69.4 -45.8 -3.2 1.7 15.2 45 59 A N H >< S+ 0 0 5 -4,-2.7 3,-1.3 1,-0.3 11,-0.3 0.829 99.4 62.5 -56.3 -35.4 -0.9 2.5 12.3 46 60 A K T 3< S+ 0 0 139 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.717 99.4 56.0 -66.0 -18.5 -3.7 4.5 10.6 47 61 A M T < S+ 0 0 83 -3,-1.8 2,-0.5 -4,-0.4 -1,-0.3 0.596 86.8 103.6 -86.0 -14.1 -3.6 6.9 13.6 48 62 A L < + 0 0 13 -3,-1.3 8,-0.5 -4,-0.5 2,-0.1 -0.625 28.5 149.2 -84.3 124.7 0.1 7.7 13.2 49 63 A N + 0 0 119 -2,-0.5 2,-0.3 6,-0.1 5,-0.1 -0.627 30.0 117.3-149.1 81.2 1.3 10.9 11.7 50 64 A H > - 0 0 27 3,-0.4 3,-1.8 -2,-0.1 53,-0.0 -0.996 64.5-124.3-150.0 146.0 4.7 12.1 13.1 51 65 A E T 3 S+ 0 0 116 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.667 113.1 48.9 -63.0 -19.8 8.2 12.7 11.7 52 66 A N T 3 S+ 0 0 12 79,-0.1 80,-2.7 50,-0.1 2,-0.4 0.108 101.3 76.9-108.4 22.0 9.7 10.3 14.3 53 67 A V B < S-e 132 0B 1 -3,-1.8 -3,-0.4 78,-0.3 80,-0.2 -0.998 92.2-104.3-131.8 133.5 7.2 7.5 13.6 54 68 A V - 0 0 8 78,-2.8 2,-0.1 -2,-0.4 -6,-0.1 -0.361 44.5-124.6 -57.2 121.0 7.2 5.1 10.7 55 69 A K - 0 0 61 -2,-0.1 16,-2.6 -4,-0.1 2,-0.4 -0.400 13.7-136.3 -71.3 145.6 4.4 6.3 8.3 56 70 A F E +D 70 0A 31 -8,-0.5 14,-0.2 -11,-0.3 3,-0.1 -0.882 21.6 177.9-103.3 131.8 1.7 3.9 7.3 57 71 A Y E - 0 0 111 12,-3.2 2,-0.3 -2,-0.4 13,-0.2 0.664 53.1 -71.6-106.8 -24.5 0.7 4.0 3.6 58 72 A G E -D 69 0A 21 11,-1.0 11,-2.9 2,-0.0 -1,-0.4 -0.871 39.9-109.9 151.7 176.8 -1.9 1.3 3.3 59 73 A H E -D 68 0A 64 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.962 16.4-163.2-139.8 156.4 -2.5 -2.4 3.3 60 74 A R E -D 67 0A 162 7,-1.7 7,-2.7 -2,-0.3 2,-0.5 -0.999 10.3-146.3-143.2 140.9 -3.5 -5.1 0.8 61 75 A R E +D 66 0A 184 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.942 18.9 172.7-112.6 121.9 -4.9 -8.6 1.2 62 76 A E E > -D 65 0A 99 3,-2.3 3,-1.4 -2,-0.5 2,-0.3 -0.937 64.7 -50.0-130.7 107.7 -3.9 -11.3 -1.3 63 77 A G T 3 S- 0 0 66 -2,-0.4 0, 0.0 1,-0.2 0, 0.0 -0.526 120.3 -25.7 68.3-123.0 -5.0 -14.8 -0.5 64 78 A N T 3 S+ 0 0 156 -2,-0.3 2,-0.5 -3,-0.1 -1,-0.2 -0.103 120.3 97.2-112.0 31.9 -3.9 -15.5 3.1 65 79 A I E < - D 0 62A 62 -3,-1.4 -3,-2.3 -31,-0.1 2,-0.3 -0.963 58.4-156.1-128.0 116.1 -1.1 -12.9 2.9 66 80 A Q E - D 0 61A 36 -2,-0.5 -32,-1.5 -5,-0.2 2,-0.5 -0.679 5.7-152.4 -91.2 142.8 -1.4 -9.4 4.3 67 81 A Y E -CD 33 60A 34 -7,-2.7 -7,-1.7 -2,-0.3 2,-0.7 -0.952 5.8-166.6-120.1 114.2 0.8 -6.6 2.9 68 82 A L E -CD 32 59A 0 -36,-2.4 -36,-2.6 -2,-0.5 2,-0.6 -0.887 11.2-152.4-101.4 114.4 1.6 -3.6 5.2 69 83 A F E +CD 31 58A 12 -11,-2.9 -12,-3.2 -2,-0.7 -11,-1.0 -0.785 26.2 172.0 -91.1 116.7 3.0 -0.7 3.2 70 84 A L E -CD 30 56A 24 -40,-3.1 -40,-3.3 -2,-0.6 -14,-0.2 -0.832 40.0 -78.9-127.3 162.5 5.3 1.5 5.4 71 85 A E - 0 0 24 -16,-2.6 2,-0.4 -2,-0.3 -42,-0.1 -0.325 49.5-126.6 -58.5 127.8 7.8 4.3 5.3 72 86 A Y - 0 0 72 -44,-0.5 2,-0.6 -2,-0.1 -1,-0.1 -0.632 19.3-164.1 -82.3 132.2 11.1 3.1 4.1 73 87 A C > - 0 0 11 -2,-0.4 3,-1.7 52,-0.1 51,-0.3 -0.881 5.3-174.0-119.0 94.7 14.1 3.9 6.3 74 88 A S T 3 S+ 0 0 60 -2,-0.6 51,-0.2 1,-0.3 -1,-0.1 0.688 78.5 69.9 -63.5 -20.2 17.3 3.4 4.3 75 89 A G T 3 S- 0 0 18 49,-2.0 -1,-0.3 1,-0.2 50,-0.2 0.623 92.8-154.3 -73.3 -15.1 19.5 4.0 7.4 76 90 A G E < -F 124 0B 29 -3,-1.7 48,-2.4 48,-0.8 2,-0.3 -0.326 40.0 -8.6 77.1-156.9 18.3 0.7 8.9 77 91 A E E > -F 123 0B 59 46,-0.2 3,-1.2 1,-0.1 4,-0.3 -0.570 46.8-138.0 -84.6 138.8 18.2 -0.2 12.6 78 92 A L G > S+ 0 0 0 44,-3.1 3,-2.4 41,-0.7 4,-0.4 0.845 103.4 73.1 -57.0 -33.5 19.6 1.9 15.4 79 93 A F G > S+ 0 0 94 40,-1.6 3,-1.5 43,-0.3 -1,-0.3 0.882 91.4 54.7 -49.1 -41.8 20.8 -1.4 16.8 80 94 A D G < S+ 0 0 118 -3,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.560 99.6 60.8 -74.1 -5.8 23.4 -1.5 14.0 81 95 A R G < S+ 0 0 87 -3,-2.4 2,-0.8 -4,-0.3 -1,-0.3 0.425 85.0 93.3 -96.7 -1.0 24.8 1.9 15.1 82 96 A I S < S- 0 0 24 -3,-1.5 6,-0.2 -4,-0.4 105,-0.1 -0.826 70.6-146.2 -98.1 109.2 25.7 0.5 18.5 83 97 A E B >> -H 87 0C 117 4,-2.7 4,-2.9 -2,-0.8 3,-2.3 -0.595 31.6-104.4 -75.4 123.4 29.3 -0.8 18.7 84 98 A P T 34 S- 0 0 108 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.211 100.2 -2.2 -51.0 127.0 29.5 -3.8 21.1 85 99 A D T 34 S+ 0 0 97 105,-2.7 105,-0.2 1,-0.1 106,-0.1 0.379 134.7 60.0 72.7 -3.7 31.0 -2.8 24.4 86 100 A I T <4 S- 0 0 98 -3,-2.3 2,-0.6 104,-0.2 104,-0.3 0.731 76.0-163.9-116.5 -52.1 31.5 0.8 23.2 87 101 A G B < -H 83 0C 1 -4,-2.9 -4,-2.7 102,-0.3 101,-0.2 -0.872 39.0 -69.6 101.0-122.7 28.2 2.3 22.3 88 102 A M - 0 0 21 99,-1.1 5,-0.1 -2,-0.6 -6,-0.1 -0.961 61.8 -59.0-161.8 167.6 28.5 5.5 20.1 89 103 A P >> - 0 0 55 0, 0.0 4,-2.2 0, 0.0 3,-0.6 -0.305 49.5-123.7 -56.9 136.3 29.6 9.1 20.4 90 104 A E H 3> S+ 0 0 44 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.802 109.9 56.4 -51.5 -36.5 27.6 10.9 23.1 91 105 A P H 3> S+ 0 0 24 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.900 108.3 47.3 -67.2 -37.0 26.5 13.6 20.7 92 106 A D H <> S+ 0 0 54 -3,-0.6 4,-2.4 1,-0.2 5,-0.2 0.924 112.4 50.1 -67.2 -44.0 25.0 11.0 18.4 93 107 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.895 110.1 49.8 -61.2 -41.9 23.3 9.3 21.4 94 108 A Q H X S+ 0 0 21 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.908 110.7 50.0 -64.8 -41.5 21.8 12.6 22.6 95 109 A R H X S+ 0 0 89 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.924 112.8 45.6 -64.3 -44.2 20.5 13.4 19.1 96 110 A F H X S+ 0 0 7 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.906 112.4 52.5 -65.8 -38.2 18.8 10.0 18.8 97 111 A F H X S+ 0 0 0 -4,-2.4 4,-2.7 -5,-0.2 -2,-0.2 0.896 107.3 51.8 -64.4 -40.5 17.5 10.2 22.3 98 112 A H H X S+ 0 0 60 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.924 112.4 45.9 -60.6 -43.2 15.9 13.6 21.5 99 113 A Q H X S+ 0 0 26 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.861 110.7 53.1 -69.3 -35.1 14.2 12.2 18.5 100 114 A L H X S+ 0 0 1 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.940 108.7 49.8 -65.3 -44.7 13.1 9.1 20.4 101 115 A M H X S+ 0 0 0 -4,-2.7 4,-3.3 1,-0.2 5,-0.3 0.916 108.5 52.6 -60.4 -44.2 11.5 11.4 23.1 102 116 A A H X S+ 0 0 32 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.914 111.5 46.9 -58.7 -41.9 9.7 13.4 20.4 103 117 A G H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.927 115.3 44.8 -65.4 -46.1 8.2 10.2 18.9 104 118 A V H X S+ 0 0 1 -4,-2.6 4,-2.9 2,-0.2 5,-0.3 0.914 110.0 53.7 -67.0 -42.9 7.2 8.8 22.3 105 119 A V H X S+ 0 0 53 -4,-3.3 4,-2.1 -5,-0.2 -1,-0.2 0.925 110.0 51.0 -56.5 -42.6 5.7 12.1 23.4 106 120 A Y H X S+ 0 0 47 -4,-1.9 4,-1.1 -5,-0.3 -2,-0.2 0.946 111.5 45.1 -59.6 -51.5 3.6 12.0 20.2 107 121 A L H ><>S+ 0 0 0 -4,-2.2 5,-2.7 1,-0.2 3,-0.9 0.935 114.5 47.2 -59.9 -49.7 2.3 8.5 20.7 108 122 A H H ><5S+ 0 0 7 -4,-2.9 3,-1.4 1,-0.3 -1,-0.2 0.868 106.2 61.0 -61.8 -33.0 1.5 9.1 24.4 109 123 A G H 3<5S+ 0 0 59 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.780 107.6 43.7 -62.8 -30.7 -0.2 12.3 23.3 110 124 A I T <<5S- 0 0 57 -4,-1.1 -1,-0.3 -3,-0.9 -2,-0.2 0.283 124.5-103.8 -98.8 11.2 -2.6 10.3 21.1 111 125 A G T < 5S+ 0 0 1 -3,-1.4 30,-3.1 1,-0.2 31,-1.2 0.680 78.6 131.4 78.7 21.7 -3.1 7.7 23.9 112 126 A I E < -I 140 0D 0 -5,-2.7 2,-0.4 28,-0.2 -1,-0.2 -0.898 39.0-163.4-111.5 136.0 -1.0 5.0 22.3 113 127 A T E -I 139 0D 1 26,-2.6 26,-2.0 -2,-0.4 60,-0.1 -0.936 9.4-155.9-114.8 135.4 1.8 3.0 24.0 114 128 A H - 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0 0 0 -2,-0.2 3,-0.9 1,-0.1 4,-0.5 -0.362 23.8-119.1 -71.6 149.9 10.1 -2.1 33.4 162 176 A P T >> S+ 0 0 6 0, 0.0 3,-1.3 0, 0.0 4,-1.0 0.815 108.7 62.7 -60.9 -32.7 10.2 -3.9 36.8 163 177 A E H 3> S+ 0 0 5 1,-0.3 4,-3.1 71,-0.2 3,-0.1 0.789 92.8 64.5 -64.7 -27.6 6.5 -3.2 37.6 164 178 A L H <4 S+ 0 0 11 -3,-0.9 -1,-0.3 1,-0.2 6,-0.0 0.767 107.1 43.3 -66.7 -23.2 5.4 -5.2 34.6 165 179 A L H <4 S+ 0 0 54 -3,-1.3 -1,-0.2 -4,-0.5 -2,-0.2 0.682 127.4 27.8 -92.2 -22.8 6.9 -8.2 36.4 166 180 A K H < S+ 0 0 138 -4,-1.0 2,-0.2 -3,-0.1 -2,-0.2 0.768 103.9 73.0-110.4 -36.5 5.6 -7.4 39.9 167 181 A R < - 0 0 122 -4,-3.1 3,-0.1 -5,-0.2 0, 0.0 -0.582 62.8-143.5 -89.3 148.9 2.3 -5.5 39.6 168 182 A R S S+ 0 0 216 1,-0.3 2,-0.4 -2,-0.2 -1,-0.1 0.857 92.7 15.0 -73.5 -37.4 -1.1 -6.8 38.5 169 183 A E S S+ 0 0 97 -6,-0.0 2,-0.3 -3,-0.0 -1,-0.3 -0.998 74.8 177.1-140.0 140.1 -1.9 -3.5 36.8 170 184 A F B -K 150 0F 8 -20,-2.5 -20,-2.8 -2,-0.4 2,-0.2 -0.978 34.7 -96.6-143.9 156.8 0.4 -0.7 35.8 171 185 A H > - 0 0 95 -2,-0.3 4,-0.6 -22,-0.2 -22,-0.1 -0.490 29.0-138.9 -73.2 140.8 0.4 2.7 34.0 172 186 A A H >> S+ 0 0 0 -24,-0.3 4,-1.4 -2,-0.2 3,-0.6 0.894 90.9 60.4 -67.5 -46.3 1.5 2.6 30.4 173 187 A E H 3> S+ 0 0 66 1,-0.2 4,-2.2 2,-0.2 3,-0.3 0.900 99.4 51.3 -54.9 -50.5 3.7 5.7 30.2 174 188 A P H 3> S+ 0 0 27 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.815 106.3 58.9 -60.1 -27.4 6.3 4.9 32.8 175 189 A V H - 0 0 9 -2,-2.0 3,-1.4 1,-0.1 7,-0.2 -0.682 69.3-117.9-109.0 162.7 14.1 -8.8 38.8 199 213 A D T 3 S+ 0 0 103 1,-0.3 -1,-0.1 -2,-0.2 6,-0.1 0.791 117.7 53.8 -63.3 -28.0 14.8 -9.4 42.4 200 214 A S T 3 S+ 0 0 106 4,-0.0 2,-0.8 5,-0.0 -1,-0.3 0.418 85.2 97.9 -88.5 -1.3 16.8 -12.4 41.3 201 215 A C <> - 0 0 13 -3,-1.4 4,-2.3 1,-0.2 3,-0.4 -0.816 59.1-158.9 -95.1 110.6 19.0 -10.6 38.8 202 216 A Q H > S+ 0 0 111 -2,-0.8 4,-2.5 1,-0.2 -1,-0.2 0.877 91.7 53.1 -51.5 -46.5 22.4 -9.7 40.4 203 217 A E H > S+ 0 0 92 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.877 109.9 48.4 -60.8 -38.3 23.1 -6.9 37.9 204 218 A Y H > S+ 0 0 1 -3,-0.4 4,-2.3 -8,-0.3 -1,-0.2 0.914 110.8 50.1 -69.0 -40.8 19.7 -5.3 38.7 205 219 A S H X S+ 0 0 25 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.899 107.2 55.6 -62.8 -38.8 20.4 -5.5 42.4 206 220 A D H <>S+ 0 0 24 -4,-2.5 5,-2.8 -5,-0.2 -1,-0.2 0.885 107.7 48.9 -59.9 -40.7 23.8 -4.0 41.9 207 221 A W H ><5S+ 0 0 9 -4,-1.5 3,-2.4 1,-0.2 -2,-0.2 0.931 108.5 51.8 -65.3 -47.2 22.2 -1.0 40.2 208 222 A K H 3<5S+ 0 0 68 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.850 108.6 52.9 -59.3 -30.9 19.6 -0.5 42.9 209 223 A E T 3<5S- 0 0 122 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.302 116.7-119.1 -86.8 9.7 22.6 -0.6 45.3 210 224 A K T < 5 + 0 0 146 -3,-2.4 2,-2.4 1,-0.2 -3,-0.2 0.782 53.3 162.2 57.2 34.5 24.2 2.2 43.2 211 225 A K > < + 0 0 58 -5,-2.8 3,-1.4 1,-0.2 -1,-0.2 -0.420 7.4 156.5 -80.2 65.3 27.3 0.1 42.3 212 226 A T T 3 + 0 0 30 -2,-2.4 -1,-0.2 1,-0.3 -5,-0.1 0.468 55.3 80.1 -74.2 0.3 28.0 2.5 39.5 213 227 A Y T 3 S+ 0 0 148 -3,-0.1 -1,-0.3 4,-0.1 2,-0.2 0.583 85.7 79.9 -80.5 -8.3 31.7 1.5 39.5 214 228 A L S <> S- 0 0 55 -3,-1.4 4,-1.8 1,-0.1 3,-0.3 -0.519 90.3 -54.5 -94.6 165.1 30.6 -1.6 37.6 215 229 A N T 4 S+ 0 0 74 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.509 113.6 18.9 -76.3 147.7 29.8 -2.0 33.8 216 230 A P T >4 S+ 0 0 2 0, 0.0 3,-1.5 0, 0.0 4,-0.4 -0.996 123.4 53.9 -93.0 -3.2 28.1 -0.6 32.1 217 231 A W G >4 S+ 0 0 8 -3,-0.3 3,-1.3 1,-0.3 -2,-0.2 0.798 99.0 64.0 -57.2 -34.4 27.7 2.5 34.3 218 232 A K G 3< S+ 0 0 129 -4,-1.8 -1,-0.3 1,-0.3 -3,-0.1 0.730 100.0 54.6 -64.4 -20.3 31.5 3.1 34.6 219 233 A K G < S+ 0 0 69 -3,-1.5 2,-0.4 -5,-0.2 -1,-0.3 0.574 94.2 87.1 -88.1 -10.9 31.6 3.7 30.8 220 234 A I S < S- 0 0 14 -3,-1.3 -31,-0.1 -4,-0.4 -35,-0.0 -0.750 81.7-116.1 -96.6 136.2 28.9 6.4 31.0 221 235 A D > - 0 0 69 -2,-0.4 4,-2.4 1,-0.1 5,-0.2 -0.261 28.5-109.4 -66.1 155.5 29.7 10.1 31.7 222 236 A S H > S+ 0 0 88 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.817 113.2 54.3 -55.4 -38.6 28.4 11.7 34.9 223 237 A A H > S+ 0 0 8 2,-0.2 4,-1.1 1,-0.2 27,-0.4 0.968 114.8 35.9 -65.0 -55.6 25.8 13.9 33.1 224 238 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -2,-0.2 0.851 114.4 59.3 -67.5 -29.7 23.9 11.2 31.2 225 239 A L H X S+ 0 0 20 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.883 100.7 54.8 -65.5 -35.8 24.4 8.8 34.1 226 240 A A H X S+ 0 0 47 -4,-1.7 4,-0.8 -5,-0.2 -1,-0.2 0.852 108.1 49.9 -65.5 -32.9 22.5 11.3 36.3 227 241 A L H >X S+ 0 0 0 -4,-1.1 4,-1.9 1,-0.2 3,-0.9 0.933 108.4 52.0 -69.7 -44.1 19.6 11.2 33.8 228 242 A L H 3X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.3 -2,-0.2 0.816 102.8 60.0 -61.6 -28.8 19.7 7.4 33.9 229 243 A H H 3< S+ 0 0 69 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.811 109.0 43.8 -68.8 -29.6 19.5 7.5 37.7 230 244 A K H << S+ 0 0 86 -3,-0.9 10,-2.0 -4,-0.8 3,-0.4 0.781 118.6 42.5 -84.9 -30.2 16.1 9.4 37.3 231 245 A I H < S+ 0 0 0 -4,-1.9 2,-1.8 1,-0.2 -2,-0.2 0.913 105.7 59.6 -81.0 -49.2 14.7 7.1 34.5 232 246 A L S < S+ 0 0 5 -4,-2.6 2,-0.5 -5,-0.2 -1,-0.2 -0.312 73.5 140.9 -82.7 57.2 15.8 3.7 35.9 233 247 A V - 0 0 38 -2,-1.8 6,-0.2 -3,-0.4 5,-0.1 -0.876 49.5-143.1-102.1 123.3 13.8 4.1 39.1 234 248 A E S S+ 0 0 84 -2,-0.5 -71,-0.2 1,-0.1 -1,-0.1 0.882 86.5 69.6 -53.5 -47.7 12.0 0.9 40.3 235 249 A N S >> S- 0 0 64 1,-0.2 3,-1.6 -73,-0.1 4,-1.1 -0.662 72.6-156.0 -78.4 108.3 8.9 2.6 41.6 236 250 A P T 34 S+ 0 0 17 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.752 91.4 60.3 -56.8 -26.4 7.1 3.9 38.5 237 251 A S T 34 S+ 0 0 104 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.783 109.7 41.8 -73.1 -25.6 5.3 6.6 40.6 238 252 A A T <4 S+ 0 0 64 -3,-1.6 -1,-0.2 -5,-0.1 3,-0.1 0.570 92.3 114.6 -95.1 -10.1 8.7 8.1 41.5 239 253 A R S < S- 0 0 12 -4,-1.1 -8,-0.2 -6,-0.2 -9,-0.1 -0.259 77.4-100.0 -62.9 143.6 10.1 7.6 38.0 240 254 A I - 0 0 19 -10,-2.0 2,-0.2 -13,-0.1 -1,-0.1 -0.332 36.7-137.2 -64.1 143.4 10.9 10.8 36.0 241 255 A T > - 0 0 70 -3,-0.1 4,-1.9 1,-0.1 3,-0.2 -0.581 23.9-106.1 -96.7 167.5 8.3 11.8 33.4 242 256 A I H > S+ 0 0 13 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.902 119.2 57.8 -63.1 -39.7 9.0 13.0 29.9 243 257 A P H 4 S+ 0 0 87 0, 0.0 -1,-0.2 0, 0.0 4,-0.2 0.901 112.2 43.0 -56.7 -38.2 8.2 16.6 30.7 244 258 A D H >4 S+ 0 0 67 -3,-0.2 3,-1.1 2,-0.2 4,-0.4 0.796 107.1 59.6 -78.4 -28.0 10.9 16.4 33.4 245 259 A I H >< S+ 0 0 0 -4,-1.9 3,-1.9 1,-0.3 6,-0.2 0.930 100.0 58.3 -63.4 -41.1 13.3 14.5 31.1 246 260 A K T 3< S+ 0 0 93 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.610 104.7 50.9 -63.5 -13.1 13.2 17.5 28.8 247 261 A K T < S+ 0 0 146 -3,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.447 84.2 123.3-102.1 -3.8 14.4 19.7 31.6 248 262 A D <> - 0 0 6 -3,-1.9 4,-1.7 -4,-0.4 5,-0.1 -0.244 66.3-128.7 -61.8 143.9 17.4 17.4 32.4 249 263 A R T 4 S+ 0 0 204 2,-0.2 4,-0.2 1,-0.2 3,-0.2 0.933 108.3 42.2 -60.9 -50.4 20.9 18.9 32.3 250 264 A W T >4 S+ 0 0 1 -27,-0.4 3,-1.7 1,-0.2 -1,-0.2 0.916 110.4 58.2 -64.2 -40.4 22.4 16.4 30.0 251 265 A Y T 34 S+ 0 0 17 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.875 113.9 39.2 -55.0 -37.0 19.3 16.4 27.8 252 266 A N T 3< S+ 0 0 96 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.290 88.2 121.8 -98.4 10.5 19.9 20.1 27.3 253 267 A K < - 0 0 83 -3,-1.7 2,-0.4 -4,-0.2 -3,-0.0 -0.586 66.5-124.0 -78.5 127.3 23.7 20.0 27.1 254 268 A P - 0 0 122 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 -0.577 39.4-174.8 -70.3 124.5 25.1 21.4 23.8 255 269 A L + 0 0 51 -2,-0.4 2,-0.3 -164,-0.1 0, 0.0 -0.972 16.0 164.6-129.0 145.2 27.1 18.6 22.3 256 270 A K 0 0 199 -2,-0.4 -166,-0.1 1,-0.0 -164,-0.0 -0.974 360.0 360.0-151.5 154.4 29.4 18.3 19.3 257 271 A K 0 0 171 -2,-0.3 -167,-0.0 -168,-0.1 -1,-0.0 0.424 360.0 360.0 -88.0 360.0 32.0 15.8 18.1