==== 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 4FSN . 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 . 268 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14478.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 183 68.3 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 . 49 18.3 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 . 2 0.7 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 . 24 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 24.6 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 1 1 0 1 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 0 0 3 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 3 A A > 0 0 113 0, 0.0 3,-1.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 110.2 3.1 4.7 -13.3 2 4 A P T 3 + 0 0 98 0, 0.0 4,-0.0 0, 0.0 0, 0.0 -0.161 360.0 10.4 -55.9 149.5 3.6 0.9 -14.1 3 5 A F T > S+ 0 0 113 1,-0.1 3,-2.0 24,-0.0 23,-0.3 0.281 84.1 119.5 71.3 0.3 5.6 -1.4 -11.8 4 6 A V T < S+ 0 0 65 -3,-1.1 24,-0.1 1,-0.3 23,-0.1 0.674 71.6 59.4 -69.2 -18.5 6.0 1.1 -8.9 5 7 A E T 3 S+ 0 0 84 20,-0.1 2,-0.4 21,-0.1 -1,-0.3 0.400 87.9 101.5 -88.3 1.9 4.2 -1.4 -6.6 6 8 A D < - 0 0 70 -3,-2.0 20,-2.9 2,-0.0 21,-0.4 -0.778 48.9-177.3 -96.8 131.5 6.9 -4.0 -7.3 7 9 A W E -A 25 0A 74 -2,-0.4 2,-0.4 18,-0.3 18,-0.2 -0.967 17.2-143.5-125.0 134.8 9.7 -4.6 -4.8 8 10 A D E -A 24 0A 90 16,-3.1 16,-2.5 -2,-0.4 2,-0.7 -0.882 13.9-137.5 -97.7 134.0 12.6 -7.0 -5.2 9 11 A L E +A 23 0A 88 -2,-0.4 14,-0.2 14,-0.2 3,-0.1 -0.844 36.7 161.5 -91.4 111.7 13.7 -8.9 -2.0 10 12 A V E + 0 0 85 12,-2.5 2,-0.3 -2,-0.7 -1,-0.1 0.604 51.6 21.5-111.8 -17.8 17.5 -8.7 -2.3 11 13 A Q E -A 22 0A 109 11,-0.9 11,-3.6 0, 0.0 2,-0.5 -0.969 68.0-118.1-157.7 140.9 19.0 -9.4 1.2 12 14 A T E +A 21 0A 71 -2,-0.3 9,-0.2 9,-0.2 3,-0.1 -0.670 28.7 177.1 -79.6 122.3 18.1 -11.1 4.5 13 15 A L E - 0 0 63 7,-3.2 2,-0.3 -2,-0.5 8,-0.2 0.675 62.6 -13.0 -98.8 -24.4 18.2 -8.5 7.3 14 16 A G E -A 20 0A 29 6,-1.4 6,-2.6 2,-0.0 -1,-0.4 -0.951 56.8-157.3-173.1 158.6 17.1 -10.7 10.2 15 17 A E E A 19 0A 167 -2,-0.3 4,-0.2 4,-0.2 -3,-0.0 -0.836 360.0 360.0-139.1 171.3 15.5 -14.1 11.1 16 18 A G 0 0 92 2,-1.2 -2,-0.0 -2,-0.2 0, 0.0 -0.985 360.0 360.0 138.0 360.0 13.6 -15.8 13.9 17 ! 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 18 21 A G 0 0 64 0, 0.0 -2,-1.2 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0-126.2 9.9 -15.4 10.2 19 22 A E E -AB 15 36A 81 17,-1.6 17,-3.3 -4,-0.2 2,-0.5 -0.940 360.0-137.3-142.7 160.9 12.3 -13.2 8.4 20 23 A V E -AB 14 35A 39 -6,-2.6 -7,-3.2 -2,-0.3 -6,-1.4 -0.995 27.7-166.3-118.9 121.4 13.1 -9.5 7.6 21 24 A Q E -AB 12 34A 15 13,-3.0 13,-3.3 -2,-0.5 2,-0.5 -0.914 24.7-121.8-112.9 141.1 14.1 -8.8 4.0 22 25 A L E -AB 11 33A 12 -11,-3.6 -12,-2.5 -2,-0.4 -11,-0.9 -0.698 35.1-161.6 -74.2 122.3 15.7 -5.8 2.4 23 26 A A E -AB 9 32A 0 9,-3.2 9,-2.3 -2,-0.5 2,-0.4 -0.939 7.4-163.2-111.7 133.6 13.2 -4.7 -0.4 24 27 A V E -AB 8 31A 38 -16,-2.5 -16,-3.1 -2,-0.4 2,-0.2 -0.979 26.0-117.2-120.3 125.4 14.2 -2.5 -3.3 25 28 A N E > -A 7 0A 3 5,-2.5 4,-1.7 -2,-0.4 -18,-0.3 -0.471 16.3-138.1 -67.5 129.4 11.5 -0.7 -5.4 26 29 A R T 4 S+ 0 0 127 -20,-2.9 -1,-0.1 -23,-0.3 -22,-0.1 0.779 98.8 27.5 -56.4 -34.1 11.7 -1.9 -9.0 27 30 A V T 4 S+ 0 0 71 -21,-0.4 -1,-0.2 -24,-0.3 -23,-0.1 0.897 133.0 26.4 -97.1 -56.6 11.1 1.7 -10.3 28 31 A T T 4 S- 0 0 69 -24,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.596 88.3-133.1 -89.0 -16.0 12.4 4.2 -7.7 29 32 A E < + 0 0 151 -4,-1.7 -3,-0.1 1,-0.2 2,-0.1 0.588 46.9 162.5 64.6 20.1 15.1 2.0 -6.1 30 33 A E - 0 0 114 -6,-0.1 -5,-2.5 1,-0.1 2,-0.5 -0.410 32.2-136.6 -63.5 137.9 13.7 3.1 -2.7 31 34 A A E +B 24 0A 40 -7,-0.2 45,-0.5 -3,-0.1 2,-0.3 -0.910 32.1 160.8-106.6 130.4 14.9 0.7 0.1 32 35 A V E -BC 23 75A 11 -9,-2.3 -9,-3.2 -2,-0.5 2,-0.5 -0.902 38.2-115.9-135.3 162.0 12.5 -0.6 2.8 33 36 A A E -BC 22 74A 7 41,-2.9 41,-3.3 -2,-0.3 2,-0.5 -0.891 25.3-156.2-102.0 127.6 12.6 -3.5 5.2 34 37 A V E -BC 21 73A 3 -13,-3.3 -13,-3.0 -2,-0.5 2,-0.6 -0.946 3.1-152.7-109.3 123.0 9.8 -6.1 4.7 35 38 A K E -BC 20 72A 35 37,-2.8 37,-2.6 -2,-0.5 2,-0.6 -0.870 10.7-156.1 -97.0 117.2 8.9 -8.3 7.7 36 39 A I E -BC 19 71A 27 -17,-3.3 -17,-1.6 -2,-0.6 2,-0.5 -0.893 12.7-176.5-102.0 112.6 7.5 -11.6 6.5 37 40 A V E C 0 70A 36 33,-3.0 33,-3.0 -2,-0.6 -2,-0.0 -0.962 360.0 360.0-119.2 115.9 5.2 -13.3 9.1 38 41 A D 0 0 157 -2,-0.5 31,-0.2 31,-0.2 -2,-0.0 -0.645 360.0 360.0 -80.6 360.0 3.7 -16.8 8.4 39 ! 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 40 50 A E > 0 0 115 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -46.0 -3.6 -12.2 16.8 41 51 A N H > + 0 0 135 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.869 360.0 43.7 -72.0 -40.9 0.0 -11.3 17.8 42 52 A I H > S+ 0 0 30 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.858 109.5 58.3 -73.2 -33.3 0.8 -9.9 14.4 43 53 A K H > S+ 0 0 58 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.915 109.2 44.3 -60.3 -46.8 -2.6 -8.1 14.4 44 54 A K H X S+ 0 0 94 -4,-1.7 4,-2.6 2,-0.2 -1,-0.2 0.886 112.8 52.5 -62.9 -42.9 -1.6 -6.3 17.7 45 55 A E H X S+ 0 0 18 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.874 111.8 45.1 -61.8 -44.8 1.9 -5.5 16.2 46 56 A I H X S+ 0 0 8 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.931 112.7 52.2 -64.7 -46.9 0.4 -4.0 13.1 47 57 A C H < S+ 0 0 75 -4,-2.4 4,-0.5 2,-0.2 -2,-0.2 0.887 113.1 43.5 -58.2 -42.1 -2.1 -2.0 15.2 48 58 A I H >X S+ 0 0 3 -4,-2.6 3,-2.0 1,-0.2 4,-0.5 0.953 111.3 54.5 -70.0 -44.9 0.6 -0.6 17.4 49 59 A N H >< S+ 0 0 3 -4,-2.6 3,-1.3 1,-0.3 11,-0.2 0.842 100.6 60.9 -54.4 -37.3 2.9 0.1 14.3 50 60 A K T 3< S+ 0 0 141 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.684 100.9 55.1 -64.2 -20.3 0.0 2.2 12.8 51 61 A M T <4 S+ 0 0 84 -3,-2.0 2,-0.3 -4,-0.5 -1,-0.3 0.643 89.6 103.8 -82.7 -18.9 0.2 4.6 15.8 52 62 A L << + 0 0 11 -3,-1.3 8,-0.4 -4,-0.5 2,-0.1 -0.535 27.5 145.0 -85.6 130.8 3.9 5.3 15.4 53 63 A N + 0 0 120 -2,-0.3 2,-0.3 6,-0.1 5,-0.1 -0.599 27.9 116.5-160.4 90.3 5.4 8.5 13.9 54 64 A H > - 0 0 39 3,-0.4 3,-1.7 -2,-0.1 53,-0.0 -0.970 64.4-120.6-156.7 146.0 8.7 9.7 15.4 55 65 A E T 3 S+ 0 0 126 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.638 114.7 48.8 -63.1 -18.8 12.2 10.3 14.1 56 66 A N T 3 S+ 0 0 13 79,-0.1 80,-2.3 50,-0.1 2,-0.4 0.050 101.4 76.5-110.5 25.6 13.7 7.8 16.7 57 67 A V B < S-e 136 0B 3 -3,-1.7 -3,-0.4 78,-0.3 80,-0.2 -0.999 94.6-100.8-133.5 132.7 11.1 5.1 16.0 58 68 A V - 0 0 7 78,-2.6 2,-0.1 -2,-0.4 -2,-0.1 -0.298 46.0-116.0 -53.3 125.1 11.2 2.7 12.9 59 69 A K - 0 0 90 -4,-0.1 16,-1.9 -6,-0.1 2,-0.5 -0.411 18.8-145.5 -68.9 138.6 8.7 4.1 10.3 60 70 A F E +D 74 0A 21 -8,-0.4 14,-0.2 -11,-0.2 3,-0.1 -0.960 18.1 178.4-107.5 117.9 5.7 1.9 9.4 61 71 A Y E - 0 0 116 12,-3.0 2,-0.3 -2,-0.5 13,-0.2 0.661 53.6 -81.4 -93.2 -23.0 4.7 2.3 5.8 62 72 A G E -D 73 0A 20 11,-1.1 11,-3.0 2,-0.0 -1,-0.4 -0.882 39.2-102.1 145.8-176.4 1.9 -0.2 5.7 63 73 A H E -D 72 0A 82 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.984 14.5-163.3-144.9 153.6 1.0 -3.9 5.5 64 74 A R E -D 71 0A 177 7,-1.9 7,-3.0 -2,-0.3 2,-0.5 -0.993 11.4-149.0-137.2 136.9 -0.3 -6.5 3.0 65 75 A R E -D 70 0A 52 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.958 8.0-172.2-111.1 119.4 -1.8 -9.9 3.7 66 76 A E E > -D 69 0A 57 3,-2.9 3,-1.2 -2,-0.5 2,-0.7 -0.722 64.4 -73.2-109.8 74.3 -1.2 -12.6 1.0 67 77 A G T 3 S- 0 0 71 -2,-0.6 0, 0.0 1,-0.3 0, 0.0 -0.657 119.3 -0.1 78.9-108.4 -3.4 -15.4 2.5 68 78 A N T 3 S+ 0 0 146 -2,-0.7 2,-0.4 -3,-0.1 -1,-0.3 0.631 120.8 84.0 -85.2 -19.4 -1.7 -16.9 5.5 69 79 A I E < - D 0 66A 55 -3,-1.2 -3,-2.9 -31,-0.2 2,-0.4 -0.782 62.2-156.5 -98.5 130.7 1.4 -14.5 5.2 70 80 A Q E -CD 37 65A 42 -33,-3.0 -33,-3.0 -2,-0.4 2,-0.5 -0.882 4.5-159.4-102.8 129.2 1.6 -10.9 6.6 71 81 A Y E -CD 36 64A 70 -7,-3.0 -7,-1.9 -2,-0.4 2,-0.5 -0.964 4.2-164.7-111.7 114.0 4.0 -8.4 5.0 72 82 A L E -CD 35 63A 0 -37,-2.6 -37,-2.8 -2,-0.5 2,-0.7 -0.911 10.1-148.5-103.5 120.5 5.0 -5.4 7.1 73 83 A F E +CD 34 62A 43 -11,-3.0 -12,-3.0 -2,-0.5 -11,-1.1 -0.824 32.5 164.9 -93.1 112.3 6.7 -2.6 5.2 74 84 A L E -CD 33 60A 20 -41,-3.3 -41,-2.9 -2,-0.7 -14,-0.2 -0.772 41.0 -72.3-127.3 166.8 9.1 -0.9 7.6 75 85 A E E -C 32 0A 29 -16,-1.9 2,-0.5 -2,-0.2 -43,-0.2 -0.408 37.9-136.4 -64.5 133.1 12.0 1.5 7.6 76 86 A Y - 0 0 66 -45,-0.5 2,-0.7 -2,-0.1 -45,-0.1 -0.825 15.6-164.5 -87.0 120.9 15.3 0.3 6.2 77 87 A C > - 0 0 10 -2,-0.5 3,-2.1 52,-0.1 51,-0.4 -0.896 1.7-166.6-112.7 89.8 18.1 1.5 8.6 78 88 A S T 3 S+ 0 0 56 -2,-0.7 51,-0.2 1,-0.3 -1,-0.1 0.667 80.5 69.2 -54.5 -23.1 21.3 1.0 6.5 79 89 A G T 3 S- 0 0 19 49,-1.9 -1,-0.3 1,-0.2 50,-0.2 0.578 93.9-151.2 -73.0 -13.2 23.5 1.5 9.7 80 90 A G E < -F 128 0B 29 -3,-2.1 48,-2.1 48,-0.7 2,-0.2 -0.333 40.9 -11.6 75.8-156.8 22.3 -1.8 11.1 81 91 A E E > -F 127 0B 64 46,-0.2 3,-1.2 1,-0.1 4,-0.3 -0.562 48.1-133.4 -83.5 142.1 22.1 -2.6 14.8 82 92 A L G > S+ 0 0 0 44,-3.1 3,-2.0 41,-0.7 4,-0.3 0.829 104.7 73.5 -55.7 -33.4 23.5 -0.6 17.7 83 93 A F G > S+ 0 0 94 40,-1.3 3,-1.3 43,-0.3 -1,-0.3 0.840 91.4 52.7 -49.5 -44.9 24.7 -4.0 18.9 84 94 A D G < S+ 0 0 116 -3,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.549 101.7 60.8 -76.3 -5.8 27.4 -4.1 16.2 85 95 A R G < S+ 0 0 88 -3,-2.0 2,-0.7 -4,-0.3 -1,-0.3 0.397 86.1 90.1 -92.9 -6.0 28.7 -0.7 17.2 86 96 A I S < S- 0 0 26 -3,-1.3 6,-0.2 -4,-0.3 105,-0.1 -0.866 73.2-146.3 -95.2 115.4 29.5 -2.1 20.7 87 97 A E B >> -H 91 0C 116 4,-2.8 4,-2.6 -2,-0.7 3,-2.2 -0.718 33.2-102.7 -80.8 127.2 33.1 -3.5 20.8 88 98 A P T 34 S- 0 0 107 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.257 101.4 -1.4 -57.0 135.1 33.2 -6.5 23.2 89 99 A D T 34 S+ 0 0 93 105,-3.1 105,-0.2 1,-0.2 106,-0.1 0.379 135.0 60.3 64.9 3.4 34.7 -5.6 26.6 90 100 A I T <4 S- 0 0 103 -3,-2.2 2,-0.6 104,-0.2 104,-0.3 0.735 75.7-165.2-119.0 -54.2 35.3 -2.0 25.4 91 101 A G B < -H 87 0C 2 -4,-2.6 -4,-2.8 102,-0.3 101,-0.2 -0.897 38.9 -69.1 101.1-119.8 32.0 -0.4 24.4 92 102 A M - 0 0 22 99,-1.1 -6,-0.1 -2,-0.6 5,-0.1 -0.953 63.3 -57.9-163.2 165.9 32.3 2.8 22.3 93 103 A P >> - 0 0 78 0, 0.0 4,-1.9 0, 0.0 3,-0.7 -0.334 51.4-123.6 -56.7 135.4 33.5 6.4 22.8 94 104 A E H 3> S+ 0 0 45 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.837 109.6 55.4 -52.1 -38.3 31.5 8.1 25.6 95 105 A P H 3> S+ 0 0 35 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.864 108.0 49.8 -65.6 -34.5 30.3 11.0 23.3 96 106 A D H <> S+ 0 0 46 -3,-0.7 4,-2.6 2,-0.2 -2,-0.2 0.934 111.8 47.6 -65.1 -45.4 28.8 8.4 20.8 97 107 A A H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 -1,-0.2 0.876 110.6 52.4 -62.4 -39.6 27.0 6.6 23.6 98 108 A Q H X S+ 0 0 8 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.943 110.8 46.7 -64.3 -45.8 25.7 9.9 25.0 99 109 A R H X S+ 0 0 62 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.922 115.0 46.5 -61.1 -46.3 24.3 10.9 21.5 100 110 A F H X S+ 0 0 6 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.888 112.1 51.5 -61.8 -39.2 22.7 7.4 21.1 101 111 A F H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.909 108.3 51.2 -65.3 -41.3 21.4 7.6 24.7 102 112 A H H X S+ 0 0 56 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.903 112.5 46.4 -59.1 -42.8 19.7 11.0 23.9 103 113 A Q H X S+ 0 0 26 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.876 110.8 52.2 -71.4 -32.7 18.1 9.6 20.8 104 114 A L H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.928 109.8 48.9 -67.0 -44.6 16.9 6.5 22.7 105 115 A M H X S+ 0 0 0 -4,-2.6 4,-3.2 2,-0.2 5,-0.2 0.895 108.6 54.1 -61.0 -42.3 15.3 8.7 25.4 106 116 A A H X S+ 0 0 31 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.920 112.4 43.8 -58.3 -45.2 13.6 10.8 22.7 107 117 A G H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.900 115.3 46.9 -65.8 -44.3 12.1 7.6 21.2 108 118 A V H X S+ 0 0 1 -4,-2.6 4,-3.0 2,-0.2 5,-0.3 0.910 111.0 52.6 -66.7 -43.1 11.1 6.1 24.7 109 119 A V H X S+ 0 0 54 -4,-3.2 4,-2.2 1,-0.2 -1,-0.2 0.893 111.5 48.5 -55.9 -43.4 9.5 9.6 25.7 110 120 A Y H X S+ 0 0 46 -4,-1.7 4,-1.3 -5,-0.2 -2,-0.2 0.955 113.6 44.4 -63.3 -53.0 7.5 9.5 22.5 111 121 A L H ><>S+ 0 0 1 -4,-2.4 5,-2.9 2,-0.2 3,-0.8 0.931 115.3 47.1 -57.6 -49.9 6.3 5.9 23.0 112 122 A H H ><5S+ 0 0 8 -4,-3.0 3,-1.5 1,-0.2 -1,-0.2 0.893 108.4 58.4 -61.5 -35.5 5.4 6.4 26.7 113 123 A G H 3<5S+ 0 0 56 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.769 108.6 43.5 -63.9 -29.7 3.6 9.7 25.7 114 124 A I T <<5S- 0 0 56 -4,-1.3 -1,-0.3 -3,-0.8 -2,-0.2 0.298 124.5-104.8 -99.2 8.4 1.3 7.8 23.4 115 125 A G T < 5S+ 0 0 1 -3,-1.5 30,-2.6 1,-0.3 31,-1.2 0.675 76.7 133.3 80.6 22.6 0.8 5.0 26.0 116 126 A I E < -I 144 0D 0 -5,-2.9 2,-0.4 28,-0.2 -1,-0.3 -0.886 38.3-163.1-109.1 135.7 3.0 2.4 24.4 117 127 A T E -I 143 0D 1 26,-2.6 26,-2.0 -2,-0.4 60,-0.1 -0.950 8.4-157.8-113.1 132.9 5.7 0.3 26.2 118 128 A H - 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0 0 0 -2,-0.1 3,-1.3 1,-0.1 4,-0.5 -0.433 24.7-119.9 -73.9 146.4 13.9 -4.9 35.4 166 176 A P H >> S+ 0 0 7 0, 0.0 4,-1.1 0, 0.0 3,-1.0 0.785 108.0 68.0 -63.5 -25.4 14.0 -6.9 38.7 167 177 A E H 3> S+ 0 0 4 1,-0.3 4,-2.8 2,-0.2 12,-0.0 0.782 91.0 62.4 -65.6 -25.0 10.3 -6.2 39.5 168 178 A L H <4 S+ 0 0 13 -3,-1.3 -1,-0.3 1,-0.2 6,-0.0 0.805 110.5 40.3 -67.2 -28.6 9.3 -8.5 36.6 169 179 A L H << S+ 0 0 67 -3,-1.0 -1,-0.2 -4,-0.5 -2,-0.2 0.638 126.5 33.2 -92.5 -18.4 11.1 -11.4 38.4 170 180 A K H < S+ 0 0 75 -4,-1.1 2,-0.4 1,-0.1 -2,-0.2 0.651 109.8 57.9-111.5 -21.3 9.8 -10.4 42.0 171 181 A R < - 0 0 171 -4,-2.8 -1,-0.1 -5,-0.2 3,-0.1 -0.931 61.9-142.4-119.5 146.8 6.3 -8.9 41.6 172 182 A R S S+ 0 0 185 -2,-0.4 2,-0.3 1,-0.1 -1,-0.1 0.920 93.2 23.5 -67.8 -43.7 3.0 -10.1 40.2 173 183 A E S S+ 0 0 78 -18,-0.0 2,-0.3 -20,-0.0 -18,-0.2 -0.909 70.0 170.5-125.7 155.3 2.2 -6.6 38.8 174 184 A F B -K 154 0F 13 -20,-2.2 -20,-2.7 -2,-0.3 2,-0.3 -0.989 38.2 -95.0-157.5 156.0 4.4 -3.6 37.8 175 185 A H > - 0 0 80 -2,-0.3 4,-0.6 -22,-0.2 -22,-0.1 -0.573 31.2-139.4 -74.2 138.9 4.3 -0.2 36.1 176 186 A A H >> S+ 0 0 0 -24,-0.3 4,-1.2 -2,-0.3 3,-0.6 0.865 90.2 58.7 -67.0 -45.3 5.3 -0.4 32.5 177 187 A E H 3> S+ 0 0 61 1,-0.2 4,-2.0 2,-0.2 3,-0.4 0.892 100.8 51.6 -62.7 -46.0 7.5 2.8 32.2 178 188 A P H 3> S+ 0 0 26 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.769 105.5 60.5 -62.1 -21.2 10.2 2.1 34.9 179 189 A V H X S+ 0 0 0 -4,-2.0 4,-1.7 2,-0.2 3,-0.7 0.955 108.9 50.2 -58.9 -54.6 15.8 -0.0 33.4 183 193 A S H 3X S+ 0 0 6 -4,-1.9 4,-2.2 1,-0.3 -1,-0.2 0.871 108.5 54.3 -56.0 -35.6 16.4 -1.7 30.0 184 194 A C H 3X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -1,-0.3 0.836 105.7 53.0 -64.4 -38.3 17.8 1.7 28.7 185 195 A G H S- 0 0 21 -2,-2.0 3,-1.6 1,-0.1 6,-0.3 -0.893 70.6-121.4-125.0 156.5 18.2 -11.4 40.9 203 213 A D T 3 S+ 0 0 110 -2,-0.3 6,-0.2 1,-0.3 -1,-0.1 0.826 114.1 64.3 -61.1 -32.7 19.9 -11.8 44.4 204 214 A S T 3 S+ 0 0 108 4,-0.1 2,-0.7 1,-0.1 -1,-0.3 0.594 86.9 86.8 -63.4 -15.5 21.0 -15.3 43.4 205 215 A C S X> S- 0 0 12 -3,-1.6 4,-2.1 1,-0.2 3,-0.7 -0.846 70.7-156.6 -95.3 106.4 23.1 -13.5 40.7 206 216 A Q H 3> S+ 0 0 117 -2,-0.7 4,-2.5 1,-0.3 -1,-0.2 0.837 93.0 52.5 -49.9 -44.9 26.5 -12.5 42.4 207 217 A E H 3> S+ 0 0 93 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.831 110.3 49.1 -65.4 -33.1 27.1 -9.6 39.9 208 218 A Y H <> S+ 0 0 1 -3,-0.7 4,-1.8 -6,-0.3 -2,-0.2 0.897 111.7 47.6 -71.9 -43.3 23.7 -8.2 40.7 209 219 A S H X S+ 0 0 22 -4,-2.1 4,-1.5 -7,-0.3 -2,-0.2 0.888 109.6 54.8 -61.6 -40.3 24.3 -8.4 44.5 210 220 A D H <>S+ 0 0 25 -4,-2.5 5,-2.4 1,-0.2 -2,-0.2 0.904 108.1 48.9 -59.6 -44.8 27.7 -6.7 44.0 211 221 A W H ><5S+ 0 0 10 -4,-1.6 3,-1.7 1,-0.2 -1,-0.2 0.899 110.1 50.1 -60.5 -47.6 26.1 -3.8 42.2 212 222 A K H 3<5S+ 0 0 72 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.783 109.6 52.5 -63.4 -25.6 23.5 -3.4 45.0 213 223 A E T 3<5S- 0 0 122 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.287 118.0-118.3 -92.6 9.1 26.4 -3.5 47.5 214 224 A K T < 5 + 0 0 145 -3,-1.7 2,-2.2 1,-0.2 -3,-0.2 0.711 55.4 159.2 60.1 35.7 28.1 -0.6 45.4 215 225 A K > < + 0 0 54 -5,-2.4 3,-1.3 1,-0.2 -1,-0.2 -0.416 8.3 152.8 -84.0 64.8 31.2 -2.6 44.4 216 226 A T T 3 + 0 0 41 -2,-2.2 -1,-0.2 1,-0.3 -5,-0.1 0.458 56.2 79.6 -78.9 -1.4 31.8 -0.2 41.4 217 227 A Y T 3 S+ 0 0 144 -3,-0.2 -1,-0.3 4,-0.1 2,-0.2 0.538 88.0 76.9 -78.2 -9.4 35.6 -1.1 41.6 218 228 A L S <> S- 0 0 63 -3,-1.3 4,-1.7 1,-0.1 5,-0.1 -0.525 93.6 -55.7 -93.7 166.0 34.6 -4.3 39.7 219 229 A N T 4 S+ 0 0 90 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.568 113.8 22.0 -79.1 147.3 33.7 -4.6 36.0 220 230 A P T >4 S+ 0 0 3 0, 0.0 3,-1.5 0, 0.0 -1,-0.3 -0.994 126.6 50.3 -79.9 -14.7 31.6 -3.3 34.1 221 231 A W G >4 S+ 0 0 7 1,-0.3 3,-1.4 2,-0.2 -2,-0.2 0.736 100.0 63.8 -59.7 -32.9 31.4 -0.3 36.4 222 232 A K G 3< S+ 0 0 148 -4,-1.7 -1,-0.3 1,-0.3 -3,-0.1 0.751 100.7 53.8 -64.8 -26.9 35.2 0.3 36.7 223 233 A K G < S+ 0 0 67 -3,-1.5 2,-0.4 -5,-0.1 -1,-0.3 0.465 95.2 86.6 -82.3 -9.4 35.4 1.0 32.9 224 234 A I S < S- 0 0 13 -3,-1.4 -31,-0.1 -4,-0.2 -35,-0.0 -0.856 82.6-117.2-103.7 132.8 32.7 3.7 33.2 225 235 A D > - 0 0 76 -2,-0.4 4,-2.3 1,-0.1 5,-0.2 -0.226 29.4-110.2 -62.3 153.7 33.5 7.4 34.1 226 236 A S H > S+ 0 0 82 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.838 113.8 55.5 -56.9 -40.2 32.0 8.8 37.4 227 237 A A H > S+ 0 0 2 2,-0.2 4,-1.3 1,-0.2 27,-0.4 0.972 115.2 35.7 -63.5 -55.0 29.5 11.2 35.5 228 238 A P H > S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.872 116.6 56.5 -66.3 -29.9 27.8 8.4 33.4 229 239 A L H X S+ 0 0 18 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.887 101.3 56.2 -65.4 -37.2 28.2 6.0 36.4 230 240 A A H X S+ 0 0 44 -4,-2.3 4,-0.8 1,-0.2 -1,-0.2 0.867 108.2 48.8 -62.9 -35.1 26.3 8.5 38.7 231 241 A L H >X S+ 0 0 0 -4,-1.3 4,-1.7 2,-0.2 3,-1.1 0.934 108.9 51.6 -69.0 -45.2 23.4 8.3 36.1 232 242 A L H 3X S+ 0 0 0 -4,-2.1 4,-3.0 1,-0.3 -2,-0.2 0.883 102.8 60.1 -59.0 -35.2 23.5 4.4 36.1 233 243 A H H 3< S+ 0 0 63 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.803 110.0 43.2 -59.4 -29.8 23.3 4.5 40.0 234 244 A K H << S+ 0 0 84 -3,-1.1 10,-2.0 -4,-0.8 3,-0.3 0.755 118.6 42.3 -87.7 -29.5 19.9 6.4 39.5 235 245 A I H < S+ 0 0 0 -4,-1.7 2,-1.6 1,-0.2 -2,-0.2 0.882 106.8 57.9 -81.8 -49.9 18.5 4.1 36.7 236 246 A L S < S+ 0 0 4 -4,-3.0 2,-0.5 -5,-0.2 -1,-0.2 -0.377 74.0 140.6 -86.0 57.4 19.6 0.7 38.0 237 247 A V - 0 0 40 -2,-1.6 6,-0.2 -3,-0.3 5,-0.1 -0.889 50.7-142.0-102.1 124.7 17.6 1.1 41.3 238 248 A E S S+ 0 0 81 -2,-0.5 -71,-0.2 -72,-0.1 -1,-0.1 0.876 86.8 72.6 -58.7 -43.6 15.9 -2.1 42.3 239 249 A N S >> S- 0 0 89 1,-0.2 4,-1.4 -73,-0.1 3,-1.0 -0.655 71.9-156.9 -74.8 112.7 12.7 -0.4 43.7 240 250 A P T 34 S+ 0 0 30 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.727 92.3 58.3 -66.1 -19.0 10.9 0.8 40.5 241 251 A S T 34 S+ 0 0 102 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.737 111.5 40.8 -78.6 -23.5 9.1 3.5 42.6 242 252 A A T <4 S+ 0 0 64 -3,-1.0 -1,-0.2 2,-0.1 3,-0.1 0.661 92.2 111.5 -96.6 -17.5 12.4 5.0 43.6 243 253 A R S < S- 0 0 8 -4,-1.4 -8,-0.2 -6,-0.2 -9,-0.1 -0.208 80.5 -98.2 -58.2 142.5 14.0 4.6 40.1 244 254 A I - 0 0 22 -10,-2.0 2,-0.2 -13,-0.1 -1,-0.1 -0.282 36.6-134.3 -61.1 145.3 14.7 7.8 38.2 245 255 A T >> - 0 0 73 -3,-0.1 4,-2.1 1,-0.1 3,-0.5 -0.613 24.6-105.9 -96.0 164.7 12.0 8.9 35.6 246 256 A I H 3> S+ 0 0 10 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.913 119.8 57.5 -60.6 -43.7 12.9 10.1 32.1 247 257 A P H 34 S+ 0 0 81 0, 0.0 -1,-0.2 0, 0.0 4,-0.2 0.861 111.9 43.8 -55.4 -33.0 12.0 13.8 33.0 248 258 A D H X4 S+ 0 0 72 -3,-0.5 3,-1.3 2,-0.2 4,-0.4 0.847 106.6 59.1 -79.9 -30.1 14.7 13.5 35.7 249 259 A I H >< S+ 0 0 0 -4,-2.1 3,-1.3 1,-0.3 6,-0.2 0.877 100.6 58.6 -60.3 -35.4 17.1 11.7 33.4 250 260 A K T 3< S+ 0 0 90 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.651 106.2 48.2 -69.1 -15.2 16.9 14.8 31.2 251 261 A K T < S+ 0 0 152 -3,-1.3 -1,-0.3 -4,-0.2 -2,-0.2 0.412 84.8 122.3-101.4 -6.1 18.2 16.9 34.2 252 262 A D <> - 0 0 6 -3,-1.3 4,-1.4 -4,-0.4 5,-0.1 -0.330 67.5-127.8 -61.7 143.4 21.1 14.5 34.9 253 263 A R T 4 S+ 0 0 160 1,-0.2 3,-0.3 2,-0.2 4,-0.3 0.908 107.7 42.9 -57.9 -52.5 24.6 16.1 34.8 254 264 A W T >4 S+ 0 0 0 -27,-0.4 3,-1.8 1,-0.2 -1,-0.2 0.920 109.3 58.1 -61.9 -44.7 26.2 13.6 32.4 255 265 A Y T 34 S+ 0 0 21 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.826 114.6 38.8 -52.0 -34.1 23.1 13.6 30.1 256 266 A N T 3< S+ 0 0 100 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.341 88.5 118.5-102.0 6.9 23.6 17.4 29.8 257 267 A K < - 0 0 72 -3,-1.8 2,-0.3 -4,-0.3 -3,-0.0 -0.606 69.8-122.5 -77.3 125.7 27.4 17.3 29.6 258 268 A P + 0 0 126 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.525 60.8 132.1 -71.8 120.3 28.8 18.7 26.2 259 269 A L + 0 0 54 -2,-0.3 2,-0.5 1,-0.2 -163,-0.1 0.532 45.0 70.0-136.6 -37.7 30.8 15.8 24.8 260 270 A K - 0 0 98 -165,-0.2 -1,-0.2 -166,-0.1 2,-0.1 -0.867 61.9-145.5-109.1 124.4 30.0 15.2 21.1 261 271 A K - 0 0 188 -2,-0.5 3,-0.1 1,-0.1 0, 0.0 -0.490 36.6 -99.5 -73.4 150.6 30.8 17.4 18.2 262 272 A G - 0 0 71 1,-0.2 -1,-0.1 -2,-0.1 3,-0.1 -0.115 61.1 -61.1 -64.8 168.0 28.2 17.5 15.4 263 273 A A - 0 0 71 1,-0.1 -1,-0.2 -132,-0.1 2,-0.2 -0.244 66.9 -92.3 -55.5 137.9 28.7 15.4 12.2 264 274 A K - 0 0 109 -3,-0.1 -1,-0.1 1,-0.0 3,-0.0 -0.375 47.5-160.7 -56.8 117.9 31.9 16.3 10.2 265 275 A R - 0 0 81 -2,-0.2 -1,-0.0 -3,-0.1 -3,-0.0 -0.842 27.8 -93.3-105.9 142.5 30.9 18.8 7.6 266 276 A P + 0 0 141 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.290 53.9 167.8 -60.4 133.0 32.9 19.6 4.4 267 277 A R - 0 0 94 -3,-0.0 2,-0.3 2,-0.0 -3,-0.0 -0.959 19.6-162.1-142.7 156.4 35.3 22.6 4.9 268 278 A V - 0 0 144 -2,-0.3 2,-0.3 2,-0.0 0, 0.0 -0.932 17.3-127.0-135.4 161.0 38.3 24.2 3.0 269 279 A T 0 0 143 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.764 360.0 360.0-117.1 161.7 41.0 26.7 4.1 270 280 A S 0 0 180 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.662 360.0 360.0 74.6 360.0 42.5 30.1 3.0