==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 27-JUN-12 4FTO . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.N.KANG,J.A.STUCKEY,P.CHANG,A.J.RUSSELL . 252 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13183.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 69.0 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 . 42 16.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 4 1.6 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 . 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 . 19 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 70 27.8 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 1 1 0 1 0 0 1 1 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 2 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 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 3 A V > 0 0 148 0, 0.0 3,-0.9 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 122.8 3.5 5.0 -13.4 2 4 A P T 3 + 0 0 94 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.259 360.0 14.4 -67.8 155.7 3.8 1.2 -14.2 3 5 A F T > S+ 0 0 113 1,-0.1 3,-2.1 22,-0.0 22,-0.3 0.278 82.3 120.2 67.4 -0.6 5.8 -1.4 -12.1 4 6 A V T < S+ 0 0 61 -3,-0.9 22,-0.1 1,-0.3 -1,-0.1 0.627 73.5 58.2 -64.2 -14.2 6.1 1.1 -9.0 5 7 A E T 3 S+ 0 0 81 18,-0.1 2,-0.5 2,-0.0 -1,-0.3 0.463 85.1 100.1 -91.8 -6.9 4.3 -1.7 -7.0 6 8 A D < - 0 0 70 -3,-2.1 18,-2.5 2,-0.0 2,-0.4 -0.744 52.0-173.4 -90.0 125.1 7.0 -4.3 -7.8 7 9 A W E -A 23 0A 107 -2,-0.5 2,-0.5 16,-0.2 16,-0.2 -0.937 13.5-147.2-118.2 135.2 9.6 -5.0 -5.0 8 10 A D E -A 22 0A 89 14,-3.1 14,-2.6 -2,-0.4 2,-0.7 -0.920 12.3-138.9-105.3 126.2 12.7 -7.2 -5.3 9 11 A L E +A 21 0A 99 -2,-0.5 12,-0.2 12,-0.2 3,-0.1 -0.757 30.0 169.6 -82.0 111.7 13.9 -9.1 -2.2 10 12 A V E - 0 0 86 10,-2.6 2,-0.3 -2,-0.7 -1,-0.2 0.761 54.7 -5.0-101.5 -28.9 17.7 -8.7 -2.4 11 13 A Q E -A 20 0A 116 9,-1.0 9,-3.5 0, 0.0 2,-0.3 -0.977 65.4-102.7-165.6 154.2 18.9 -10.0 1.1 12 14 A T E -A 19 0A 88 -2,-0.3 7,-0.3 7,-0.2 5,-0.0 -0.615 23.0-174.4 -79.7 131.5 17.9 -11.3 4.6 13 15 A L 0 0 63 5,-3.4 6,-0.2 1,-0.4 -1,-0.1 0.515 360.0 360.0-101.8 -12.7 18.3 -8.7 7.4 14 16 A G 0 0 65 4,-1.2 4,-3.1 0, 0.0 -1,-0.4 -0.927 360.0 360.0 154.4 360.0 17.5 -11.1 10.2 15 ! 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 16 21 A G 0 0 118 0, 0.0 2,-0.3 0, 0.0 19,-0.2 0.000 360.0 360.0 360.0-156.7 9.8 -15.5 10.6 17 22 A E E - B 0 34A 33 17,-1.3 17,-3.1 2,-0.0 2,-0.4 -0.921 360.0-135.8-139.4 161.0 12.3 -13.4 8.7 18 23 A V E - B 0 33A 46 -4,-3.1 -5,-3.4 -2,-0.3 -4,-1.2 -0.987 26.9-171.0-119.4 124.0 13.2 -9.8 7.7 19 24 A Q E -AB 12 32A 52 13,-2.6 13,-3.1 -2,-0.4 2,-0.5 -0.941 25.8-123.2-122.6 143.2 14.2 -9.1 4.1 20 25 A L E -AB 11 31A 12 -9,-3.5 -10,-2.6 -2,-0.4 -9,-1.0 -0.739 33.1-167.0 -80.7 119.5 15.6 -6.0 2.4 21 26 A A E -AB 9 30A 0 9,-3.3 9,-2.7 -2,-0.5 2,-0.4 -0.927 5.1-160.5-112.8 137.2 13.2 -5.2 -0.5 22 27 A V E -AB 8 29A 36 -14,-2.6 -14,-3.1 -2,-0.4 2,-0.3 -0.969 24.4-115.4-120.7 131.4 14.2 -2.7 -3.3 23 28 A N E > -A 7 0A 5 5,-2.6 4,-1.7 -2,-0.4 -16,-0.2 -0.538 17.6-139.3 -70.1 128.8 11.6 -1.0 -5.6 24 29 A R T 4 S+ 0 0 123 -18,-2.5 -1,-0.1 -21,-0.3 -20,-0.1 0.828 98.7 27.2 -52.6 -41.6 12.0 -2.0 -9.3 25 30 A V T 4 S+ 0 0 61 -19,-0.3 -1,-0.1 -22,-0.3 -21,-0.1 0.922 132.9 28.7 -91.8 -55.8 11.4 1.5 -10.5 26 31 A T T 4 S- 0 0 69 -22,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.644 88.2-135.3 -86.6 -17.5 12.5 4.0 -7.8 27 32 A E < + 0 0 155 -4,-1.7 2,-0.1 1,-0.3 -3,-0.1 0.577 47.9 159.5 66.4 16.6 15.2 1.7 -6.1 28 33 A E - 0 0 121 -6,-0.1 -5,-2.6 1,-0.1 2,-0.4 -0.451 34.7-133.9 -66.9 137.2 13.7 2.8 -2.7 29 34 A A E +B 22 0A 37 -7,-0.2 41,-0.6 -2,-0.1 2,-0.3 -0.815 28.6 171.1-101.2 137.2 14.7 0.3 0.0 30 35 A V E -BC 21 69A 14 -9,-2.7 -9,-3.3 -2,-0.4 2,-0.5 -0.961 31.5-122.9-137.6 154.3 12.2 -1.1 2.6 31 36 A A E -BC 20 68A 9 37,-3.4 37,-3.3 -2,-0.3 2,-0.5 -0.877 25.0-155.8 -99.3 127.7 12.4 -3.9 5.3 32 37 A V E -BC 19 67A 7 -13,-3.1 -13,-2.6 -2,-0.5 2,-0.6 -0.946 1.2-155.5-110.9 119.2 9.8 -6.6 4.8 33 38 A K E -BC 18 66A 33 33,-2.9 33,-2.9 -2,-0.5 2,-0.6 -0.854 9.0-158.7 -96.1 119.2 8.8 -8.6 7.9 34 39 A I E BC 17 65A 34 -17,-3.1 -17,-1.3 -2,-0.6 31,-0.2 -0.904 360.0 360.0-104.0 117.8 7.4 -12.1 6.9 35 40 A V 0 0 86 29,-2.5 29,-2.5 -2,-0.6 -2,-0.0 -0.973 360.0 360.0-117.9 360.0 5.2 -13.7 9.6 36 ! 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 37 50 A E > 0 0 117 0, 0.0 4,-0.5 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 -62.6 -3.7 -12.5 17.6 38 51 A N H > + 0 0 129 2,-0.2 4,-1.8 3,-0.1 5,-0.1 0.757 360.0 52.7 -92.0 -32.6 -0.1 -11.1 18.1 39 52 A I H > S+ 0 0 28 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.855 107.0 52.8 -69.9 -39.5 0.3 -10.0 14.4 40 53 A K H > S+ 0 0 64 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.831 111.4 45.9 -64.9 -38.1 -3.0 -8.1 14.4 41 54 A K H X S+ 0 0 87 -4,-0.5 4,-3.1 2,-0.2 -2,-0.2 0.882 110.0 54.5 -71.8 -43.2 -1.9 -6.1 17.5 42 55 A E H X S+ 0 0 16 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.870 111.6 44.2 -57.1 -45.1 1.6 -5.4 16.0 43 56 A I H X S+ 0 0 10 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.927 114.7 49.8 -67.8 -45.6 0.0 -3.9 12.9 44 57 A C H X S+ 0 0 76 -4,-1.8 4,-0.7 2,-0.2 -2,-0.2 0.889 113.9 44.2 -60.3 -44.7 -2.5 -1.9 15.0 45 58 A I H >X S+ 0 0 3 -4,-3.1 3,-1.2 1,-0.2 4,-0.6 0.951 112.7 53.1 -66.9 -43.4 0.3 -0.5 17.3 46 59 A N H >< S+ 0 0 4 -4,-2.5 3,-0.8 1,-0.3 11,-0.3 0.804 102.2 58.4 -59.9 -35.7 2.5 0.2 14.2 47 60 A K H 3< S+ 0 0 142 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.729 102.9 54.4 -67.3 -24.5 -0.3 2.2 12.5 48 61 A M H << S+ 0 0 86 -3,-1.2 2,-0.3 -4,-0.7 -1,-0.2 0.685 90.7 100.6 -77.0 -25.1 -0.4 4.6 15.5 49 62 A L << + 0 0 19 -3,-0.8 8,-0.4 -4,-0.6 2,-0.2 -0.542 30.4 149.1 -81.0 129.2 3.4 5.4 15.3 50 63 A N + 0 0 131 -2,-0.3 2,-0.3 6,-0.1 5,-0.1 -0.718 27.4 120.8-157.1 93.7 4.9 8.5 13.7 51 64 A H > - 0 0 34 3,-0.4 3,-1.6 -2,-0.2 50,-0.0 -0.967 64.4-120.0-158.3 145.5 8.2 9.8 15.2 52 65 A E T 3 S+ 0 0 132 -2,-0.3 4,-0.1 1,-0.3 49,-0.1 0.677 115.1 46.2 -59.4 -24.4 11.8 10.5 14.1 53 66 A N T 3 S+ 0 0 14 76,-0.1 77,-2.7 47,-0.1 2,-0.4 0.008 100.8 79.8-111.5 27.6 13.2 7.8 16.6 54 67 A V B < S-e 130 0B 2 -3,-1.6 -3,-0.4 75,-0.3 77,-0.2 -0.999 90.8-104.6-133.2 131.5 10.6 5.1 15.8 55 68 A V - 0 0 7 75,-2.8 2,-0.1 -2,-0.4 -6,-0.1 -0.353 43.7-113.8 -59.6 128.7 10.9 2.8 12.7 56 69 A K - 0 0 109 -4,-0.1 13,-2.3 -2,-0.1 2,-0.5 -0.379 19.9-147.2 -67.3 141.1 8.3 3.8 10.0 57 70 A F E +D 68 0A 34 -8,-0.4 11,-0.2 -11,-0.3 3,-0.1 -0.949 18.0 176.3-110.5 124.8 5.4 1.6 9.1 58 71 A Y E - 0 0 122 9,-3.1 2,-0.3 -2,-0.5 10,-0.2 0.668 54.9 -72.2-102.3 -23.6 4.3 1.8 5.4 59 72 A G E -D 67 0A 17 8,-1.1 8,-3.2 2,-0.0 -1,-0.4 -0.905 37.8-107.2 153.3-179.8 1.6 -0.9 5.4 60 73 A H E D 66 0A 80 -2,-0.3 6,-0.2 6,-0.2 4,-0.0 -0.961 360.0 360.0-140.2 154.2 0.7 -4.6 5.5 61 74 A R 0 0 76 4,-1.4 4,-2.0 -2,-0.3 -2,-0.0 -0.993 360.0 360.0-141.3 360.0 -0.6 -7.3 3.0 62 ! 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 63 79 A I 0 0 158 0, 0.0 2,-0.4 0, 0.0 -29,-0.0 0.000 360.0 360.0 360.0 126.9 1.4 -15.2 5.6 64 80 A Q - 0 0 63 -29,-2.5 -29,-2.5 -4,-0.0 2,-0.6 -0.904 360.0-161.0-106.3 130.0 1.6 -11.5 6.7 65 81 A Y E -C 34 0A 94 -4,-2.0 -4,-1.4 -2,-0.4 2,-0.5 -0.940 6.7-166.2-112.7 103.6 4.0 -9.1 5.0 66 82 A L E -CD 33 60A 0 -33,-2.9 -33,-2.9 -2,-0.6 2,-0.6 -0.821 10.2-148.5 -92.2 126.5 4.7 -6.0 7.2 67 83 A F E +CD 32 59A 65 -8,-3.2 -9,-3.1 -2,-0.5 -8,-1.1 -0.897 30.4 162.0-103.2 113.1 6.4 -3.2 5.2 68 84 A L E -CD 31 57A 22 -37,-3.3 -37,-3.4 -2,-0.6 -11,-0.2 -0.830 41.3 -67.9-130.3 166.3 8.7 -1.1 7.4 69 85 A E E -C 30 0A 16 -13,-2.3 2,-0.5 -2,-0.3 -39,-0.2 -0.198 39.1-134.8 -56.3 135.5 11.7 1.4 7.3 70 86 A Y - 0 0 68 -41,-0.6 2,-0.6 -49,-0.1 -41,-0.1 -0.841 15.9-161.1 -91.4 125.4 15.0 0.2 6.0 71 87 A C > - 0 0 11 -2,-0.5 3,-1.6 52,-0.1 51,-0.3 -0.938 3.6-165.6-114.1 99.0 17.8 1.5 8.3 72 88 A S T 3 S+ 0 0 66 -2,-0.6 51,-0.2 1,-0.3 -1,-0.1 0.687 83.4 65.8 -63.1 -20.9 21.1 1.3 6.4 73 89 A G T 3 S- 0 0 19 49,-2.1 -1,-0.3 1,-0.2 50,-0.2 0.529 96.0-151.8 -77.6 -8.0 23.2 1.8 9.6 74 90 A G E < -F 122 0B 30 -3,-1.6 48,-2.4 48,-0.6 2,-0.3 -0.284 40.2 -12.4 72.1-152.5 22.0 -1.5 10.9 75 91 A E E > -F 121 0B 60 46,-0.2 3,-1.3 1,-0.1 4,-0.3 -0.631 47.5-134.3 -87.4 140.5 21.6 -2.5 14.5 76 92 A L G >> S+ 0 0 0 44,-3.3 3,-2.3 41,-0.6 4,-0.5 0.846 105.2 73.5 -54.4 -33.6 23.0 -0.6 17.5 77 93 A F G >4 S+ 0 0 98 40,-1.4 3,-1.1 43,-0.4 -1,-0.3 0.856 93.2 51.5 -48.5 -42.7 24.1 -4.1 18.7 78 94 A D G <4 S+ 0 0 116 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.496 101.5 60.8 -80.2 -1.9 26.9 -4.0 16.0 79 95 A R G <4 S+ 0 0 87 -3,-2.3 2,-0.6 -4,-0.3 -1,-0.2 0.473 86.4 89.9 -95.6 -10.5 28.2 -0.6 17.1 80 96 A I S << S- 0 0 25 -3,-1.1 6,-0.2 -4,-0.5 105,-0.1 -0.830 73.0-145.2 -91.2 118.3 29.0 -2.0 20.6 81 97 A E B >> -H 85 0C 118 4,-2.9 4,-2.8 -2,-0.6 3,-2.3 -0.749 33.7-101.5 -83.6 123.5 32.6 -3.4 20.8 82 98 A P T 34 S- 0 0 103 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.178 101.0 -4.8 -50.7 133.6 32.6 -6.5 23.1 83 99 A D T 34 S+ 0 0 103 105,-3.0 105,-0.2 1,-0.2 106,-0.1 0.357 135.6 62.5 60.4 4.0 34.0 -5.7 26.6 84 100 A I T <4 S- 0 0 105 -3,-2.3 2,-0.5 104,-0.2 104,-0.3 0.765 77.0-165.0-115.5 -55.1 34.8 -2.1 25.3 85 101 A G B < -H 81 0C 1 -4,-2.8 -4,-2.9 102,-0.3 101,-0.2 -0.879 36.5 -69.9 102.9-124.8 31.5 -0.4 24.3 86 102 A M - 0 0 23 99,-1.3 5,-0.1 -2,-0.5 -6,-0.1 -0.945 63.6 -58.4-157.9 167.5 31.8 2.7 22.2 87 103 A P >> - 0 0 71 0, 0.0 4,-2.0 0, 0.0 3,-0.8 -0.311 50.3-123.7 -57.1 137.0 33.0 6.4 22.6 88 104 A E H 3> S+ 0 0 45 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.845 109.7 56.7 -51.9 -40.6 31.1 8.1 25.4 89 105 A P H 3> S+ 0 0 31 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.846 108.4 47.9 -64.3 -33.1 29.9 11.0 23.1 90 106 A D H <> S+ 0 0 73 -3,-0.8 4,-2.5 2,-0.2 -2,-0.2 0.918 112.0 49.2 -68.2 -46.0 28.3 8.4 20.6 91 107 A A H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.872 110.9 50.6 -60.0 -39.7 26.6 6.6 23.5 92 108 A Q H X S+ 0 0 16 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.927 111.4 46.9 -66.4 -44.7 25.2 9.9 24.9 93 109 A R H X S+ 0 0 86 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.912 114.9 46.7 -62.8 -44.6 23.8 10.9 21.4 94 110 A F H X S+ 0 0 7 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.856 112.5 50.8 -64.1 -37.7 22.2 7.4 21.0 95 111 A F H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.884 108.8 51.0 -68.4 -39.2 20.9 7.6 24.6 96 112 A H H X S+ 0 0 58 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.925 113.3 46.1 -58.9 -46.1 19.3 11.1 23.9 97 113 A Q H X S+ 0 0 28 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.884 110.8 52.4 -67.6 -35.3 17.7 9.6 20.7 98 114 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.928 109.7 49.1 -65.6 -44.0 16.5 6.6 22.6 99 115 A M H X S+ 0 0 0 -4,-2.5 4,-3.0 2,-0.2 5,-0.2 0.890 108.4 53.4 -62.9 -41.2 14.9 8.8 25.3 100 116 A A H X S+ 0 0 33 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.928 112.5 45.4 -59.3 -43.4 13.1 10.9 22.6 101 117 A G H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.912 114.6 46.1 -64.3 -46.8 11.7 7.7 21.2 102 118 A V H X S+ 0 0 1 -4,-2.5 4,-3.0 2,-0.2 5,-0.3 0.895 111.0 52.7 -65.2 -45.2 10.6 6.2 24.6 103 119 A V H X S+ 0 0 54 -4,-3.0 4,-2.6 2,-0.2 -1,-0.2 0.912 111.0 49.6 -55.4 -44.3 9.0 9.7 25.7 104 120 A Y H X S+ 0 0 46 -4,-1.9 4,-1.2 -5,-0.2 -2,-0.2 0.950 113.3 43.4 -61.0 -53.2 7.0 9.6 22.4 105 121 A L H ><>S+ 0 0 2 -4,-2.2 5,-3.1 2,-0.2 3,-0.7 0.918 115.8 47.7 -58.7 -49.2 5.8 6.0 22.9 106 122 A H H ><5S+ 0 0 8 -4,-3.0 3,-1.7 1,-0.2 -1,-0.2 0.902 107.9 58.0 -62.1 -38.2 4.9 6.5 26.6 107 123 A G H 3<5S+ 0 0 56 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.769 109.0 43.4 -61.6 -29.7 3.1 9.8 25.6 108 124 A I T <<5S- 0 0 58 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.285 124.8-105.3-100.4 11.8 0.8 7.9 23.3 109 125 A G T < 5S+ 0 0 1 -3,-1.7 30,-2.8 1,-0.2 31,-1.2 0.698 76.5 133.2 76.1 25.8 0.4 5.2 26.0 110 126 A I E < -I 138 0D 0 -5,-3.1 2,-0.4 28,-0.2 -1,-0.2 -0.905 38.3-162.9-110.2 134.9 2.5 2.5 24.3 111 127 A T E -I 137 0D 0 26,-2.6 26,-1.9 -2,-0.4 60,-0.1 -0.961 9.0-156.3-113.3 130.8 5.2 0.4 26.1 112 128 A H - 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0 0 118 -7,-3.1 24,-0.3 -2,-0.4 2,-0.2 -0.923 14.2-135.5-104.8 123.0 -3.4 -0.2 33.1 147 163 A L - 0 0 62 -2,-0.5 2,-0.2 22,-0.1 22,-0.2 -0.548 24.1-129.8 -74.2 142.1 -1.0 -2.1 35.3 148 164 A L B +K 168 0F 4 20,-2.7 20,-2.2 -2,-0.2 -1,-0.1 -0.613 33.1 168.3 -93.7 158.1 0.8 -5.0 33.5 149 165 A N + 0 0 100 18,-0.2 2,-0.2 -2,-0.2 -1,-0.1 0.416 44.2 107.6-139.1 -15.7 1.2 -8.6 34.6 150 166 A K S S- 0 0 42 1,-0.1 2,-0.7 0, 0.0 -2,-0.0 -0.501 70.6-120.9 -76.5 138.3 2.5 -10.5 31.5 151 167 A M + 0 0 121 -2,-0.2 2,-0.3 12,-0.0 -1,-0.1 -0.722 50.5 154.4 -76.9 108.2 6.2 -11.7 31.4 152 168 A C + 0 0 26 -2,-0.7 2,-0.3 -39,-0.1 -39,-0.1 -0.962 26.1 40.4-136.8 154.6 7.7 -10.0 28.3 153 169 A G S S- 0 0 28 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.1 -0.753 86.1 -54.8 111.8-161.4 11.2 -9.0 27.3 154 170 A T >> - 0 0 34 -2,-0.3 3,-2.2 -39,-0.1 4,-0.8 -0.998 46.7-124.7-129.0 120.6 14.8 -10.4 27.4 155 171 A L G >4 S+ 0 0 84 -2,-0.4 3,-0.9 1,-0.3 -1,-0.1 0.730 106.6 51.5 -41.7 -50.3 16.1 -11.5 30.9 156 172 A P G 34 S+ 0 0 28 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.772 119.0 40.4 -63.8 -20.1 19.4 -9.4 31.0 157 173 A Y G <4 S+ 0 0 14 -3,-2.2 -2,-0.2 36,-0.1 2,-0.2 0.464 91.8 107.1-100.2 -11.2 17.2 -6.2 30.1 158 174 A V S << S- 0 0 9 -3,-0.9 -5,-0.1 -4,-0.8 16,-0.1 -0.519 72.2-116.1 -77.8 147.0 14.1 -6.9 32.3 159 175 A A >> - 0 0 0 -2,-0.2 3,-1.1 1,-0.1 4,-0.6 -0.417 25.2-116.6 -74.1 148.8 13.4 -4.9 35.4 160 176 A P H >> S+ 0 0 6 0, 0.0 4,-1.2 0, 0.0 3,-1.0 0.803 109.6 66.1 -60.6 -29.8 13.5 -6.8 38.7 161 177 A E H 3> S+ 0 0 5 1,-0.3 4,-3.1 71,-0.2 3,-0.1 0.810 91.4 63.2 -61.8 -31.1 9.7 -6.1 39.5 162 178 A L H <4 S+ 0 0 11 -3,-1.1 -1,-0.3 1,-0.2 6,-0.0 0.827 110.8 38.4 -62.6 -32.9 8.7 -8.2 36.4 163 179 A L H << S+ 0 0 62 -3,-1.0 -1,-0.2 -4,-0.6 -2,-0.2 0.682 126.1 36.2 -89.0 -20.9 10.2 -11.3 38.2 164 180 A K H < S+ 0 0 73 -4,-1.2 2,-0.3 -3,-0.1 -2,-0.2 0.711 108.0 60.2-104.3 -26.4 9.1 -10.4 41.8 165 181 A R < - 0 0 174 -4,-3.1 3,-0.1 -5,-0.2 -1,-0.0 -0.825 61.8-143.6-112.8 150.8 5.6 -8.8 41.5 166 182 A R S S+ 0 0 194 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.895 93.8 22.2 -71.8 -42.4 2.3 -9.9 40.1 167 183 A E S S+ 0 0 78 -6,-0.0 2,-0.3 -18,-0.0 -18,-0.2 -0.942 71.3 169.6-127.7 149.6 1.5 -6.4 38.7 168 184 A F B -K 148 0F 13 -20,-2.2 -20,-2.7 -2,-0.3 2,-0.2 -0.994 38.2 -93.5-156.7 159.2 3.7 -3.5 37.8 169 185 A H > - 0 0 82 -2,-0.3 4,-0.6 -22,-0.2 -22,-0.1 -0.484 29.7-140.9 -74.7 137.8 3.8 -0.1 36.1 170 186 A A H > S+ 0 0 0 -24,-0.3 4,-1.3 -2,-0.2 3,-0.5 0.893 90.9 57.9 -65.8 -48.3 4.8 -0.2 32.4 171 187 A E H > S+ 0 0 62 1,-0.2 4,-2.0 2,-0.2 3,-0.4 0.907 101.1 51.8 -60.1 -47.2 7.0 3.0 32.2 172 188 A P H > S+ 0 0 26 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.803 105.9 59.3 -61.8 -23.9 9.7 2.1 34.8 173 189 A V H X S+ 0 0 14 -4,-0.6 4,-2.0 -3,-0.5 -2,-0.2 0.932 107.9 43.1 -66.7 -48.2 10.2 -1.2 33.0 174 190 A D H X S+ 0 0 0 -4,-1.3 4,-1.9 -3,-0.4 -1,-0.2 0.864 111.7 55.3 -65.8 -34.4 11.2 0.5 29.7 175 191 A V H X S+ 0 0 6 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.926 107.9 49.4 -62.3 -46.1 13.4 3.0 31.7 176 192 A W H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 3,-0.4 0.931 108.6 51.2 -56.5 -52.4 15.3 0.1 33.3 177 193 A S H X S+ 0 0 6 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.907 108.1 54.3 -56.8 -36.6 15.9 -1.6 29.9 178 194 A C H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.851 106.1 51.6 -64.0 -38.5 17.2 1.8 28.6 179 195 A G H X S+ 0 0 0 -4,-1.6 4,-2.4 -3,-0.4 -1,-0.2 0.879 109.9 49.1 -67.7 -35.3 19.8 1.9 31.6 180 196 A I H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.902 110.2 50.7 -68.6 -41.7 20.9 -1.7 30.6 181 197 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.959 110.9 49.9 -58.8 -44.3 21.3 -0.5 27.0 182 198 A L H X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.911 109.4 51.0 -61.2 -40.4 23.4 2.5 28.3 183 199 A T H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 6,-0.3 0.930 110.6 49.1 -59.3 -48.2 25.5 0.1 30.4 184 200 A A H X S+ 0 0 6 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.898 110.2 51.2 -60.4 -42.5 26.1 -2.1 27.2 185 201 A M H < S+ 0 0 1 -4,-2.6 -99,-1.3 1,-0.2 -1,-0.2 0.806 116.8 39.2 -65.3 -34.0 27.1 1.0 25.2 186 202 A L H < S+ 0 0 16 -4,-1.7 -1,-0.2 -3,-0.3 -2,-0.2 0.634 132.5 21.1 -94.0 -15.3 29.6 2.2 27.8 187 203 A A H < S- 0 0 0 -4,-1.7 -102,-0.3 -3,-0.2 -3,-0.2 0.482 90.0-128.2-128.8 -9.6 31.2 -1.1 28.8 188 204 A G S < S+ 0 0 11 -4,-2.4 -105,-3.0 -5,-0.3 2,-0.3 0.759 80.0 83.7 63.9 25.8 30.5 -3.5 26.0 189 205 A E S S- 0 0 51 -6,-0.3 -2,-0.2 -107,-0.2 -1,-0.2 -0.987 78.4-116.3-156.2 152.5 29.0 -6.1 28.4 190 206 A L - 0 0 65 -2,-0.3 3,-0.1 1,-0.1 -33,-0.1 -0.701 23.8-136.8 -90.1 137.5 25.7 -6.8 30.2 191 207 A P S S- 0 0 7 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.813 76.2 -1.3 -70.2 -28.9 25.9 -6.6 34.1 192 208 A W - 0 0 7 -36,-0.2 7,-0.0 9,-0.1 0, 0.0 -0.981 60.1-118.4-155.2 161.2 23.9 -9.8 34.9 193 209 A D S S- 0 0 121 1,-0.3 -36,-0.1 -2,-0.3 -1,-0.1 0.828 102.4 -15.2 -68.3 -33.7 22.0 -12.7 33.4 194 210 A Q S S- 0 0 65 -38,-0.1 2,-1.7 2,-0.1 -1,-0.3 -0.952 74.6-100.9-166.6 154.0 18.9 -11.4 35.2 195 211 A P S S+ 0 0 4 0, 0.0 2,-0.3 0, 0.0 -32,-0.1 -0.472 71.5 128.6 -88.7 73.3 18.1 -8.9 38.1 196 212 A S > - 0 0 23 -2,-1.7 3,-1.4 1,-0.1 6,-0.3 -0.881 69.1-121.6-123.4 153.6 17.6 -11.4 40.9 197 213 A D T 3 S+ 0 0 104 -2,-0.3 6,-0.2 1,-0.3 -1,-0.1 0.801 114.7 61.9 -61.6 -29.1 19.1 -11.7 44.5 198 214 A S T 3 S+ 0 0 113 4,-0.1 2,-0.7 5,-0.0 -1,-0.3 0.681 85.9 88.9 -68.0 -22.3 20.4 -15.2 43.5 199 215 A C <> - 0 0 13 -3,-1.4 4,-2.2 1,-0.2 3,-0.3 -0.763 69.5-156.1 -83.3 110.4 22.5 -13.4 40.8 200 216 A Q H > S+ 0 0 116 -2,-0.7 4,-2.4 1,-0.2 -1,-0.2 0.844 93.1 52.9 -54.6 -42.9 25.9 -12.5 42.4 201 217 A E H > S+ 0 0 98 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.860 110.9 47.2 -64.0 -36.5 26.5 -9.7 39.9 202 218 A Y H > S+ 0 0 1 -3,-0.3 4,-1.8 -6,-0.3 -2,-0.2 0.894 112.3 49.1 -72.1 -39.6 23.1 -8.2 40.7 203 219 A S H X S+ 0 0 24 -4,-2.2 4,-1.4 -7,-0.3 -2,-0.2 0.864 108.0 55.1 -65.2 -38.9 23.7 -8.5 44.4 204 220 A D H <>S+ 0 0 24 -4,-2.4 5,-2.5 2,-0.2 -1,-0.2 0.864 107.4 50.3 -61.5 -40.1 27.2 -6.8 44.0 205 221 A W H ><5S+ 0 0 11 -4,-1.4 3,-2.1 3,-0.2 -2,-0.2 0.916 108.4 50.2 -65.0 -48.9 25.5 -3.8 42.3 206 222 A K H 3<5S+ 0 0 77 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.810 109.5 53.3 -61.8 -25.1 22.9 -3.4 45.1 207 223 A E T 3<5S- 0 0 124 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.333 117.8-120.2 -88.9 5.6 25.9 -3.5 47.5 208 224 A K T < 5 + 0 0 145 -3,-2.1 2,-2.0 1,-0.2 -3,-0.2 0.749 54.2 160.1 59.3 37.5 27.5 -0.6 45.4 209 225 A K > < + 0 0 55 -5,-2.5 3,-1.3 1,-0.2 -1,-0.2 -0.480 6.0 155.9 -84.2 67.4 30.7 -2.6 44.4 210 226 A T T 3 + 0 0 42 -2,-2.0 -1,-0.2 1,-0.3 -5,-0.1 0.453 56.2 79.7 -80.3 2.2 31.3 -0.3 41.4 211 227 A Y T 3 S+ 0 0 167 -3,-0.1 -1,-0.3 4,-0.1 2,-0.2 0.539 86.5 78.4 -81.0 -9.7 35.1 -1.2 41.5 212 228 A L S <> S- 0 0 62 -3,-1.3 4,-1.9 1,-0.1 3,-0.2 -0.504 92.3 -53.9 -92.2 166.7 34.0 -4.4 39.6 213 229 A N T 4 S+ 0 0 99 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.524 114.8 20.4 -77.4 147.3 33.1 -4.9 35.9 214 230 A P T >4 S+ 0 0 2 0, 0.0 3,-1.5 0, 0.0 -1,-0.3 -0.997 126.9 50.4 -82.9 -12.6 31.2 -3.5 34.1 215 231 A W G >4 S+ 0 0 8 1,-0.3 3,-1.6 -3,-0.2 -2,-0.2 0.734 98.6 65.9 -61.0 -32.3 31.0 -0.4 36.4 216 232 A K G 3< S+ 0 0 58 -4,-1.9 -1,-0.3 1,-0.3 -3,-0.1 0.751 100.1 53.4 -62.3 -27.9 34.8 0.0 36.7 217 233 A K G < S+ 0 0 75 -3,-1.5 2,-0.4 -5,-0.2 -1,-0.3 0.464 95.0 88.2 -83.2 -8.5 34.9 0.9 32.9 218 234 A I S < S- 0 0 13 -3,-1.6 -31,-0.1 -4,-0.2 -35,-0.0 -0.843 80.9-117.6-103.9 132.3 32.3 3.6 33.2 219 235 A D > - 0 0 72 -2,-0.4 4,-2.2 1,-0.1 5,-0.2 -0.254 29.5-112.3 -60.6 150.3 33.1 7.3 34.1 220 236 A S H > S+ 0 0 91 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.796 112.0 57.6 -56.4 -37.6 31.6 8.6 37.3 221 237 A A H > S+ 0 0 18 2,-0.2 4,-1.2 1,-0.2 27,-0.4 0.978 114.4 34.9 -65.8 -54.0 29.1 11.1 35.6 222 238 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 -2,-0.2 0.865 115.8 58.4 -67.9 -27.6 27.3 8.4 33.4 223 239 A L H X S+ 0 0 19 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.870 101.5 54.5 -66.6 -33.5 27.7 5.9 36.4 224 240 A A H X S+ 0 0 49 -4,-2.0 4,-0.7 -3,-0.3 -1,-0.2 0.837 108.6 49.5 -67.9 -33.3 25.7 8.4 38.7 225 241 A L H >X S+ 0 0 0 -4,-1.2 4,-1.7 2,-0.2 3,-1.2 0.948 109.9 49.9 -67.1 -48.4 22.9 8.3 36.1 226 242 A L H 3X S+ 0 0 0 -4,-2.2 4,-3.0 1,-0.3 -2,-0.2 0.849 103.7 60.1 -60.0 -33.3 23.0 4.4 36.1 227 243 A H H 3< S+ 0 0 58 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.786 110.3 42.9 -62.4 -30.1 22.8 4.5 39.9 228 244 A K H << S+ 0 0 83 -3,-1.2 10,-1.9 -4,-0.7 3,-0.4 0.744 118.6 43.1 -86.7 -29.4 19.5 6.4 39.5 229 245 A I H < S+ 0 0 0 -4,-1.7 2,-1.6 1,-0.2 -2,-0.2 0.916 107.3 57.0 -81.1 -48.8 18.1 4.2 36.6 230 246 A L S < S+ 0 0 5 -4,-3.0 2,-0.5 -5,-0.2 -1,-0.2 -0.308 74.2 140.1 -86.8 55.7 19.1 0.7 38.0 231 247 A V - 0 0 40 -2,-1.6 6,-0.2 -3,-0.4 5,-0.1 -0.871 50.7-141.5 -97.0 123.9 17.1 1.2 41.3 232 248 A E S S+ 0 0 78 -2,-0.5 -71,-0.2 4,-0.1 -1,-0.1 0.868 86.9 71.1 -59.3 -43.2 15.3 -2.0 42.3 233 249 A N S >> S- 0 0 89 1,-0.2 4,-1.1 -73,-0.1 3,-1.0 -0.681 72.1-156.7 -77.3 115.9 12.2 -0.3 43.6 234 250 A P T 34 S+ 0 0 31 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.702 92.5 59.7 -69.0 -17.9 10.4 1.0 40.4 235 251 A S T 34 S+ 0 0 104 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.750 111.2 40.1 -77.6 -23.5 8.6 3.6 42.5 236 252 A A T <4 S+ 0 0 67 -3,-1.0 -1,-0.2 2,-0.1 3,-0.1 0.572 92.9 111.8 -97.3 -14.9 12.0 5.1 43.6 237 253 A R S < S- 0 0 9 -4,-1.1 -8,-0.2 -6,-0.2 -9,-0.1 -0.306 80.5 -98.1 -61.7 141.7 13.5 4.7 40.0 238 254 A I - 0 0 20 -10,-1.9 2,-0.2 -13,-0.1 -1,-0.1 -0.277 37.2-136.5 -60.0 142.8 14.3 7.9 38.1 239 255 A T > - 0 0 74 -3,-0.1 4,-1.7 1,-0.1 3,-0.3 -0.587 25.2-104.5 -95.7 167.6 11.6 8.9 35.6 240 256 A I H >> S+ 0 0 13 2,-0.2 4,-2.1 1,-0.2 3,-0.5 0.943 119.4 57.6 -64.0 -45.3 12.4 10.2 32.0 241 257 A P H 34 S+ 0 0 81 0, 0.0 -1,-0.2 0, 0.0 4,-0.2 0.873 112.6 43.8 -51.2 -35.1 11.6 13.9 32.9 242 258 A D H >4 S+ 0 0 72 -3,-0.3 3,-0.8 2,-0.2 4,-0.3 0.768 106.1 59.2 -81.0 -26.6 14.3 13.6 35.6 243 259 A I H X< S+ 0 0 0 -4,-1.7 3,-1.6 -3,-0.5 6,-0.2 0.896 101.2 57.7 -64.1 -36.8 16.8 11.7 33.3 244 260 A K T 3< S+ 0 0 87 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.638 106.7 48.9 -68.0 -14.3 16.6 14.9 31.1 245 261 A K T < S+ 0 0 152 -3,-0.8 -1,-0.3 -5,-0.2 -2,-0.2 0.409 85.1 120.6-101.2 -6.3 17.8 16.9 34.1 246 262 A D <> - 0 0 6 -3,-1.6 4,-1.5 -4,-0.3 5,-0.1 -0.321 69.2-126.0 -65.3 144.0 20.7 14.5 34.9 247 263 A R T 4 S+ 0 0 220 1,-0.2 3,-0.2 2,-0.2 -1,-0.1 0.899 108.3 42.5 -57.8 -51.1 24.2 16.1 34.9 248 264 A W T >4 S+ 0 0 0 -27,-0.4 3,-1.7 1,-0.2 -1,-0.2 0.893 108.4 60.4 -66.1 -39.0 25.8 13.6 32.4 249 265 A Y T 34 S+ 0 0 23 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.859 114.6 36.5 -53.0 -37.5 22.7 13.6 30.1 250 266 A N T 3< S+ 0 0 100 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.239 90.4 121.2-100.7 11.3 23.3 17.4 29.7 251 267 A K < - 0 0 85 -3,-1.7 2,-0.3 -5,-0.1 -3,-0.0 -0.631 67.2-123.6 -78.1 126.5 27.1 17.2 29.7 252 268 A P - 0 0 121 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.530 39.3-178.2 -71.7 126.0 28.6 18.6 26.4 253 269 A L + 0 0 49 -2,-0.3 2,-0.3 -164,-0.1 0, 0.0 -0.971 14.1 171.4-130.5 147.2 30.8 15.8 24.9 254 270 A K 0 0 198 -2,-0.3 -166,-0.1 0, 0.0 -164,-0.0 -0.977 360.0 360.0-152.5 145.1 33.0 15.6 21.7 255 271 A K 0 0 123 -2,-0.3 -2,-0.0 -168,-0.1 0, 0.0 -0.366 360.0 360.0 -78.8 360.0 35.4 13.0 20.4