==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 13-NOV-12 4HYI . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.O.FISCHMANN . 265 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13757.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 183 69.1 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 . 51 19.2 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 1.1 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 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 68 25.7 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 0 1 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 2 1 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 4 A P 0 0 139 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.2 3.4 3.6 -14.2 2 5 A F > + 0 0 115 1,-0.1 3,-2.2 25,-0.0 25,-0.3 0.267 360.0 121.2 79.3 -11.7 5.5 1.3 -12.0 3 6 A V T 3 S+ 0 0 82 1,-0.3 25,-0.1 23,-0.1 -1,-0.1 0.638 70.8 59.9 -61.4 -12.7 5.8 3.7 -9.0 4 7 A E T 3 S+ 0 0 139 21,-0.1 2,-0.4 22,-0.0 -1,-0.3 0.435 84.7 102.2 -94.7 1.3 4.2 1.0 -6.8 5 8 A D < - 0 0 70 -3,-2.2 21,-2.8 2,-0.0 2,-0.4 -0.734 48.6-172.7 -93.8 132.9 6.9 -1.6 -7.4 6 9 A W E -A 25 0A 57 -2,-0.4 2,-0.5 19,-0.2 19,-0.2 -0.963 13.1-147.3-124.6 135.7 9.7 -2.3 -4.9 7 10 A D E -A 24 0A 91 17,-2.8 17,-2.6 -2,-0.4 2,-0.6 -0.879 15.5-135.1-101.9 130.3 12.8 -4.5 -5.4 8 11 A L E +A 23 0A 86 -2,-0.5 15,-0.2 15,-0.2 3,-0.1 -0.746 31.2 171.0 -83.2 117.4 14.1 -6.4 -2.4 9 12 A V E - 0 0 79 13,-2.7 2,-0.3 -2,-0.6 14,-0.2 0.686 52.2 -2.5-104.8 -23.6 17.9 -5.9 -2.5 10 13 A Q E -A 22 0A 103 12,-1.2 12,-3.1 0, 0.0 2,-0.6 -0.961 62.9-107.7-169.2 150.4 19.3 -7.2 0.7 11 14 A T E -A 21 0A 59 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.725 25.2-177.0 -83.9 122.2 18.6 -8.7 4.1 12 15 A L E - 0 0 71 8,-2.7 2,-0.3 -2,-0.6 9,-0.2 0.836 65.5 -23.7 -85.9 -37.2 19.2 -6.3 6.9 13 16 A G E -A 20 0A 20 7,-1.8 7,-2.8 2,-0.0 2,-0.3 -0.973 49.7-149.8-170.3 158.4 18.5 -8.7 9.7 14 17 A E E +A 19 0A 149 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.995 36.4 115.0-136.4 141.6 16.7 -11.9 10.7 15 18 A G E > S-A 18 0A 41 3,-2.8 3,-1.7 -2,-0.3 -2,-0.0 -0.919 75.5 -42.5-174.1-160.2 15.2 -13.0 14.1 16 19 A A T 3 S+ 0 0 118 1,-0.3 3,-0.1 -2,-0.3 -2,-0.0 0.734 128.2 57.3 -61.2 -23.4 12.1 -13.8 16.1 17 20 A Y T 3 S- 0 0 76 1,-0.2 2,-0.5 20,-0.0 -1,-0.3 0.624 118.3-110.1 -81.6 -15.4 10.2 -11.0 14.4 18 21 A G E < -A 15 0A 26 -3,-1.7 -3,-2.8 19,-0.1 2,-0.3 -0.986 57.5 -43.2 124.5-120.6 10.9 -12.4 11.0 19 22 A E E -AB 14 36A 52 17,-1.5 17,-2.7 -2,-0.5 2,-0.5 -0.981 38.1-143.7-146.1 155.0 13.3 -10.6 8.7 20 23 A V E -AB 13 35A 36 -7,-2.8 -8,-2.7 -2,-0.3 -7,-1.8 -0.990 24.4-174.3-120.8 126.1 13.9 -7.0 7.7 21 24 A Q E -AB 11 34A 29 13,-2.7 13,-2.6 -2,-0.5 2,-0.5 -0.866 26.9-119.7-119.5 156.9 15.0 -6.3 4.2 22 25 A L E -AB 10 33A 16 -12,-3.1 -13,-2.7 -2,-0.3 -12,-1.2 -0.825 33.6-170.4 -93.2 127.8 16.1 -3.2 2.3 23 26 A A E -AB 8 32A 0 9,-3.1 9,-2.6 -2,-0.5 2,-0.4 -0.954 7.8-158.0-120.0 143.8 13.7 -2.5 -0.6 24 27 A V E -AB 7 31A 35 -17,-2.6 -17,-2.8 -2,-0.4 7,-0.2 -0.979 25.1-113.8-125.0 132.0 14.3 0.1 -3.4 25 28 A N E > -A 6 0A 5 5,-2.5 4,-1.7 -2,-0.4 -19,-0.2 -0.440 18.5-136.4 -67.7 130.9 11.6 1.7 -5.5 26 29 A R T 4 S+ 0 0 117 -21,-2.8 -1,-0.1 -24,-0.3 -23,-0.1 0.836 99.6 25.9 -52.4 -40.8 11.7 0.7 -9.1 27 30 A V T 4 S+ 0 0 74 -22,-0.4 -1,-0.2 -25,-0.3 -24,-0.1 0.912 132.0 30.0 -92.4 -54.1 11.1 4.2 -10.3 28 31 A T T 4 S- 0 0 78 -25,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.628 86.8-135.3 -85.9 -17.9 12.2 6.7 -7.6 29 32 A E < + 0 0 155 -4,-1.7 -3,-0.1 1,-0.2 2,-0.1 0.564 46.9 160.0 68.9 11.4 15.0 4.6 -6.1 30 33 A E - 0 0 92 -6,-0.1 -5,-2.5 1,-0.1 2,-0.4 -0.397 34.2-136.1 -63.4 136.7 13.7 5.6 -2.7 31 34 A A E +B 24 0A 37 -7,-0.2 48,-0.5 -3,-0.1 2,-0.3 -0.834 30.4 165.8-101.5 136.8 15.0 3.2 -0.1 32 35 A V E -BC 23 78A 2 -9,-2.6 -9,-3.1 -2,-0.4 2,-0.3 -0.956 33.0-118.4-142.0 159.6 12.8 1.7 2.6 33 36 A A E -BC 22 77A 9 44,-3.2 44,-3.2 -2,-0.3 2,-0.5 -0.758 24.0-157.4 -98.6 147.0 13.0 -1.1 5.1 34 37 A V E -BC 21 76A 2 -13,-2.6 -13,-2.7 -2,-0.3 2,-0.6 -0.982 6.4-153.9-129.5 121.4 10.4 -3.9 4.9 35 38 A K E -BC 20 75A 17 40,-2.6 40,-2.6 -2,-0.5 2,-0.5 -0.848 17.8-161.2 -92.9 118.5 9.6 -6.2 7.8 36 39 A I E +BC 19 74A 17 -17,-2.7 -17,-1.5 -2,-0.6 2,-0.4 -0.911 11.1 179.6-107.2 125.9 8.4 -9.5 6.5 37 40 A V E - C 0 73A 26 36,-2.1 36,-2.9 -2,-0.5 2,-1.4 -0.986 29.1-140.1-130.5 130.7 6.4 -11.8 8.6 38 41 A D E - C 0 72A 113 -2,-0.4 34,-0.2 34,-0.2 -2,-0.0 -0.701 18.7-164.5 -84.7 88.7 4.9 -15.2 7.8 39 42 A M 0 0 33 32,-1.7 -1,-0.2 -2,-1.4 33,-0.1 0.559 360.0 360.0 -54.4 -7.4 1.6 -14.7 9.7 40 43 A K 0 0 185 31,-0.5 -1,-0.3 2,-0.0 32,-0.1 0.687 360.0 360.0 -82.9 360.0 1.1 -18.5 9.5 41 ! 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 42 49 A P > 0 0 112 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -26.2 -2.3 -11.8 13.4 43 50 A E H > + 0 0 164 2,-0.2 4,-2.2 3,-0.1 5,-0.2 0.886 360.0 47.2 -79.9 -43.3 -3.2 -10.1 16.6 44 51 A N H > S+ 0 0 137 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.924 113.3 50.4 -63.0 -44.6 0.4 -9.1 17.4 45 52 A I H > S+ 0 0 14 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.913 108.9 50.8 -59.9 -47.1 0.8 -7.8 13.9 46 53 A K H X S+ 0 0 147 -4,-1.5 4,-2.7 1,-0.2 -1,-0.2 0.921 111.4 48.0 -58.8 -45.4 -2.4 -5.8 14.0 47 54 A K H X S+ 0 0 95 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.912 110.3 51.6 -62.3 -44.1 -1.3 -4.1 17.3 48 55 A E H X S+ 0 0 12 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.905 112.8 46.0 -60.3 -40.6 2.1 -3.3 15.9 49 56 A I H X S+ 0 0 12 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.925 111.5 51.6 -68.5 -43.7 0.6 -1.7 12.9 50 57 A C H X S+ 0 0 62 -4,-2.7 4,-0.5 -5,-0.2 -2,-0.2 0.922 113.6 43.4 -60.7 -43.1 -2.0 0.2 14.9 51 58 A I H >X S+ 0 0 8 -4,-2.7 3,-1.7 1,-0.2 4,-0.5 0.941 111.6 54.2 -68.0 -43.5 0.7 1.6 17.2 52 59 A N H >< S+ 0 0 4 -4,-2.5 3,-1.3 1,-0.3 11,-0.4 0.851 100.1 62.4 -56.3 -36.8 3.0 2.4 14.2 53 60 A K H 3< S+ 0 0 146 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.714 99.9 54.5 -63.2 -20.8 0.2 4.4 12.6 54 61 A M H << S+ 0 0 86 -3,-1.7 2,-0.5 -4,-0.5 -1,-0.3 0.623 87.7 104.3 -84.9 -16.0 0.3 6.8 15.6 55 62 A L << + 0 0 13 -3,-1.3 8,-0.5 -4,-0.5 2,-0.2 -0.598 28.0 147.7 -83.6 121.2 4.0 7.5 15.2 56 63 A N + 0 0 113 -2,-0.5 2,-0.3 6,-0.1 5,-0.1 -0.695 29.7 116.0-147.9 84.8 5.2 10.8 13.7 57 64 A H > - 0 0 27 3,-0.4 3,-1.9 -2,-0.2 53,-0.0 -0.984 65.5-121.7-153.8 143.7 8.5 12.0 15.2 58 65 A E T 3 S+ 0 0 117 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.632 113.2 48.1 -59.2 -20.8 12.1 12.6 13.9 59 66 A N T 3 S+ 0 0 12 50,-0.1 80,-2.6 79,-0.1 2,-0.4 0.092 100.5 76.6-109.3 23.1 13.6 10.1 16.4 60 67 A V B < S-e 139 0B 1 -3,-1.9 -3,-0.4 78,-0.3 80,-0.2 -1.000 92.4-106.0-131.9 130.1 11.1 7.3 15.8 61 68 A V - 0 0 8 78,-2.8 2,-0.1 -2,-0.4 -6,-0.1 -0.356 44.0-124.6 -55.0 123.5 11.2 5.0 12.7 62 69 A K - 0 0 70 -2,-0.1 16,-2.4 -4,-0.1 2,-0.5 -0.429 12.6-136.1 -75.7 147.9 8.3 6.1 10.5 63 70 A F E -D 77 0A 33 -8,-0.5 14,-0.2 -11,-0.4 3,-0.1 -0.906 19.5-179.1-105.1 126.8 5.7 3.7 9.3 64 71 A Y E - 0 0 113 12,-3.3 2,-0.3 -2,-0.5 13,-0.2 0.643 52.6 -83.8 -99.4 -20.1 4.7 4.0 5.6 65 72 A G E -D 76 0A 21 11,-0.9 11,-3.0 2,-0.0 -1,-0.4 -0.853 41.0 -97.7 142.3-174.8 2.0 1.3 5.4 66 73 A H E -D 75 0A 85 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.961 14.1-153.9-142.5 158.9 1.6 -2.4 5.0 67 74 A R E -D 74 0A 81 7,-2.0 7,-2.5 -2,-0.3 2,-0.6 -0.998 7.6-154.4-134.4 135.6 0.9 -5.0 2.3 68 75 A R E +D 73 0A 160 -2,-0.4 2,-0.8 5,-0.2 5,-0.2 -0.916 12.1 179.1-115.9 106.7 -0.7 -8.5 2.8 69 76 A E E > -D 72 0A 116 3,-2.3 3,-1.3 -2,-0.6 2,-0.8 -0.783 65.5 -64.0-107.8 87.0 0.2 -11.1 0.2 70 77 A G T 3 S- 0 0 54 -2,-0.8 0, 0.0 1,-0.3 0, 0.0 -0.637 119.6 -12.7 77.2-109.4 -1.6 -14.2 1.3 71 78 A N T 3 S+ 0 0 61 -2,-0.8 -32,-1.7 2,-0.0 -31,-0.5 0.259 118.6 95.1-107.9 7.6 -0.0 -15.3 4.6 72 79 A I E < -CD 38 69A 60 -3,-1.3 -3,-2.3 -34,-0.2 2,-0.4 -0.896 59.5-157.0-105.9 126.2 2.9 -12.9 4.3 73 80 A Q E -CD 37 68A 14 -36,-2.9 -36,-2.1 -2,-0.5 2,-0.5 -0.829 2.8-160.6-102.7 137.6 2.7 -9.4 5.9 74 81 A Y E -CD 36 67A 54 -7,-2.5 -7,-2.0 -2,-0.4 2,-0.6 -0.942 3.4-168.8-122.6 111.2 4.9 -6.5 4.7 75 82 A L E -CD 35 66A 0 -40,-2.6 -40,-2.6 -2,-0.5 2,-0.6 -0.877 13.8-148.1 -99.8 120.6 5.5 -3.6 7.0 76 83 A F E +CD 34 65A 20 -11,-3.0 -12,-3.3 -2,-0.6 -11,-0.9 -0.818 27.6 173.0 -92.8 120.4 7.1 -0.6 5.1 77 84 A L E -CD 33 63A 23 -44,-3.2 -44,-3.2 -2,-0.6 -14,-0.2 -0.868 39.7 -82.1-129.4 158.2 9.3 1.3 7.4 78 85 A E E -C 32 0A 24 -16,-2.4 2,-0.3 -2,-0.3 -46,-0.2 -0.318 47.7-128.8 -59.0 126.3 11.8 4.2 7.4 79 86 A Y - 0 0 60 -48,-0.5 2,-0.5 -2,-0.1 -1,-0.1 -0.623 16.6-160.8 -81.1 138.5 15.2 2.9 6.3 80 87 A C > - 0 0 8 -2,-0.3 3,-2.2 52,-0.1 51,-0.3 -0.857 5.1-172.0-123.8 91.9 18.2 3.8 8.5 81 88 A S T 3 S+ 0 0 61 -2,-0.5 51,-0.2 1,-0.3 -1,-0.1 0.676 79.6 68.6 -61.9 -18.1 21.4 3.4 6.6 82 89 A G T 3 S- 0 0 19 49,-2.2 -1,-0.3 1,-0.2 50,-0.2 0.590 95.0-150.2 -77.3 -10.5 23.6 4.0 9.6 83 90 A G E < -F 131 0B 29 -3,-2.2 48,-2.3 48,-0.7 2,-0.3 -0.315 40.7 -12.2 77.0-159.5 22.4 0.6 11.1 84 91 A E E > -F 130 0B 72 46,-0.2 3,-1.3 1,-0.1 4,-0.4 -0.592 48.4-135.2 -83.9 140.0 22.1 -0.3 14.7 85 92 A L G > S+ 0 0 0 44,-3.3 3,-1.9 41,-0.7 4,-0.4 0.822 103.2 73.8 -57.5 -31.5 23.5 1.7 17.6 86 93 A F G > S+ 0 0 94 40,-1.5 3,-1.4 43,-0.3 -1,-0.3 0.884 91.0 55.5 -48.2 -42.1 24.7 -1.6 19.0 87 94 A D G < S+ 0 0 121 -3,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.626 99.4 60.2 -71.6 -12.3 27.4 -1.7 16.3 88 95 A R G < S+ 0 0 82 -3,-1.9 2,-0.8 -4,-0.4 -1,-0.3 0.458 85.1 91.5 -89.4 -5.4 28.8 1.8 17.3 89 96 A I S < S- 0 0 24 -3,-1.4 6,-0.2 -4,-0.4 105,-0.1 -0.836 71.3-147.0 -96.6 110.0 29.5 0.5 20.8 90 97 A E B >> -H 94 0C 113 4,-2.7 4,-2.9 -2,-0.8 3,-2.3 -0.637 30.3-103.9 -76.7 126.1 33.1 -0.9 21.0 91 98 A P T 34 S- 0 0 107 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.198 101.6 -0.8 -53.2 129.3 33.3 -3.8 23.4 92 99 A D T 34 S+ 0 0 104 105,-2.9 105,-0.2 1,-0.1 106,-0.1 0.315 135.1 58.2 72.8 -4.6 35.0 -2.7 26.7 93 100 A I T <4 S- 0 0 95 -3,-2.3 2,-0.6 104,-0.2 104,-0.3 0.736 75.1-164.3-118.3 -51.2 35.4 0.9 25.4 94 101 A G B < -H 90 0C 2 -4,-2.9 -4,-2.7 102,-0.3 101,-0.2 -0.849 41.4 -70.7 97.1-122.9 32.0 2.3 24.4 95 102 A M - 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0 0 136 -7,-2.7 24,-0.3 -2,-0.3 2,-0.2 -0.955 17.6-128.2-114.6 135.8 -3.0 2.4 33.3 156 163 A L - 0 0 71 -2,-0.4 2,-0.2 22,-0.1 22,-0.2 -0.521 22.1-127.6 -78.7 149.7 -0.4 0.4 35.3 157 164 A L B +K 177 0F 13 20,-2.7 20,-2.0 -2,-0.2 -1,-0.1 -0.638 31.8 166.9 -95.1 157.6 1.5 -2.4 33.6 158 165 A N + 0 0 102 -2,-0.2 2,-0.4 18,-0.2 -1,-0.1 0.414 42.6 110.1-141.1 -12.5 1.8 -6.0 34.8 159 166 A K - 0 0 91 1,-0.1 2,-0.5 0, 0.0 -2,-0.0 -0.527 63.1-137.4 -74.3 122.8 3.2 -7.9 31.8 160 167 A M + 0 0 117 -2,-0.4 2,-0.3 12,-0.0 -1,-0.1 -0.709 49.8 130.8 -78.9 124.4 6.8 -9.0 32.3 161 168 A C + 0 0 21 -2,-0.5 2,-0.3 -39,-0.1 -39,-0.0 -0.969 17.2 75.0-165.4 170.0 8.6 -8.3 29.1 162 169 A G S S- 0 0 30 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.1 -0.880 83.9 -54.8 118.3-154.1 11.8 -6.7 27.8 163 170 A T >> - 0 0 35 -2,-0.3 3,-2.3 -39,-0.1 4,-1.0 -0.993 47.6-126.3-134.5 119.9 15.4 -7.9 27.9 164 171 A L G >4 S+ 0 0 85 -2,-0.4 3,-0.7 1,-0.3 -1,-0.1 0.755 104.7 50.3 -40.2 -52.5 16.9 -8.7 31.3 165 172 A P G 34 S+ 0 0 31 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.762 120.2 40.1 -63.5 -20.0 20.1 -6.6 31.3 166 173 A Y G <4 S+ 0 0 12 -3,-2.3 -2,-0.2 36,-0.1 23,-0.2 0.512 92.3 107.7-100.7 -12.9 17.9 -3.6 30.4 167 174 A V S << S- 0 0 9 -4,-1.0 -5,-0.1 -3,-0.7 16,-0.1 -0.460 71.1-116.2 -77.2 142.3 14.8 -4.3 32.5 168 175 A A >> - 0 0 0 -2,-0.2 3,-1.1 1,-0.1 4,-0.7 -0.416 23.1-120.0 -74.4 150.2 14.0 -2.2 35.6 169 176 A P H >> S+ 0 0 0 0, 0.0 4,-1.3 0, 0.0 3,-0.9 0.823 107.6 63.6 -63.4 -31.0 14.0 -4.0 39.0 170 177 A E H 3> S+ 0 0 5 71,-0.3 4,-2.6 1,-0.3 72,-0.0 0.816 94.0 62.7 -65.3 -27.0 10.4 -3.3 39.8 171 178 A L H <4 S+ 0 0 9 -3,-1.1 -1,-0.3 1,-0.2 6,-0.0 0.860 108.1 42.5 -67.2 -28.9 9.3 -5.4 36.8 172 179 A L H << S+ 0 0 42 -3,-0.9 -1,-0.2 -4,-0.7 -2,-0.2 0.758 124.8 33.7 -84.1 -24.8 10.9 -8.4 38.5 173 180 A K H < S+ 0 0 75 -4,-1.3 2,-0.3 1,-0.0 -2,-0.2 0.674 106.7 63.2-104.9 -27.1 9.6 -7.7 42.0 174 181 A R < - 0 0 168 -4,-2.6 3,-0.1 -5,-0.2 -1,-0.0 -0.845 63.7-140.2-112.5 146.7 6.2 -6.1 41.7 175 182 A R S S+ 0 0 192 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.883 93.6 18.6 -67.9 -38.6 2.9 -7.3 40.3 176 183 A E S S+ 0 0 76 -6,-0.0 2,-0.3 -18,-0.0 -18,-0.2 -0.944 70.9 172.2-133.1 154.0 2.1 -3.8 38.8 177 184 A F B -K 157 0F 12 -20,-2.0 -20,-2.7 -2,-0.3 2,-0.2 -0.992 36.8 -94.5-158.9 155.1 4.3 -0.9 37.9 178 185 A H > - 0 0 84 -2,-0.3 4,-0.6 -22,-0.2 -22,-0.1 -0.532 30.2-139.2 -72.5 142.7 4.3 2.5 36.1 179 186 A A H >> S+ 0 0 0 -24,-0.3 4,-1.5 -2,-0.2 3,-0.6 0.874 89.4 60.6 -68.8 -47.6 5.4 2.4 32.5 180 187 A E H 3> S+ 0 0 63 1,-0.2 4,-2.2 2,-0.2 3,-0.2 0.915 100.1 51.0 -56.8 -48.3 7.5 5.5 32.3 181 188 A P H 3> S+ 0 0 25 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.793 105.4 59.6 -61.9 -25.7 10.2 4.8 34.8 182 189 A V H - 0 0 17 -2,-1.9 3,-1.9 1,-0.1 7,-0.3 -0.810 69.4-118.1-116.0 156.8 18.2 -8.7 41.1 206 213 A D T 3 S+ 0 0 109 -2,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.813 116.8 59.6 -60.3 -28.0 19.3 -9.1 44.7 207 214 A S T 3 S+ 0 0 107 4,-0.0 2,-0.8 1,-0.0 -1,-0.3 0.575 84.9 93.3 -76.3 -12.1 21.0 -12.3 43.6 208 215 A C <> - 0 0 12 -3,-1.9 4,-2.5 1,-0.2 3,-0.4 -0.776 62.2-158.9 -90.6 111.1 23.2 -10.4 41.1 209 216 A Q H > S+ 0 0 108 -2,-0.8 4,-2.6 1,-0.2 -1,-0.2 0.868 92.5 53.5 -53.1 -43.4 26.6 -9.4 42.7 210 217 A E H > S+ 0 0 94 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.879 109.5 47.8 -63.2 -36.5 27.1 -6.6 40.2 211 218 A Y H > S+ 0 0 0 -3,-0.4 4,-2.4 -8,-0.3 -2,-0.2 0.927 111.5 50.8 -71.4 -39.1 23.8 -5.1 41.0 212 219 A S H X S+ 0 0 23 -4,-2.5 4,-1.7 -7,-0.3 -2,-0.2 0.917 107.1 54.1 -61.2 -43.2 24.5 -5.4 44.7 213 220 A D H <>S+ 0 0 27 -4,-2.6 5,-2.5 1,-0.2 -1,-0.2 0.905 109.2 48.7 -58.6 -40.7 27.9 -3.6 44.2 214 221 A W H ><5S+ 0 0 13 -4,-1.7 3,-2.1 1,-0.2 -1,-0.2 0.925 108.0 52.7 -65.3 -44.8 26.1 -0.7 42.4 215 222 A K H 3<5S+ 0 0 68 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.825 108.8 52.4 -61.6 -27.3 23.5 -0.4 45.2 216 223 A E T 3<5S- 0 0 116 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.296 115.9-118.4 -91.0 8.9 26.6 -0.3 47.6 217 224 A K T < 5 + 0 0 140 -3,-2.1 2,-2.5 1,-0.2 -3,-0.2 0.758 54.0 160.8 60.4 32.4 28.1 2.6 45.5 218 225 A K > < + 0 0 51 -5,-2.5 3,-1.5 1,-0.2 -1,-0.2 -0.391 8.7 155.0 -80.8 64.1 31.2 0.6 44.6 219 226 A T T 3 + 0 0 42 -2,-2.5 -1,-0.2 1,-0.3 -5,-0.1 0.380 55.8 78.1 -77.8 5.5 31.9 3.0 41.7 220 227 A Y T 3 S+ 0 0 152 -3,-0.1 -1,-0.3 4,-0.1 2,-0.2 0.474 86.2 79.8 -87.8 -4.0 35.6 2.2 41.8 221 228 A L S <> S- 0 0 59 -3,-1.5 4,-1.8 1,-0.1 3,-0.3 -0.633 90.8 -62.1 -96.6 160.8 34.7 -1.0 40.0 222 229 A N T 4 S+ 0 0 92 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.465 112.9 27.5 -74.6 153.1 33.9 -1.4 36.2 223 230 A P T >4 S+ 0 0 4 0, 0.0 3,-1.6 0, 0.0 -1,-0.3 -0.986 125.7 48.6 -83.4 -10.8 31.9 -0.3 34.4 224 231 A W G >4 S+ 0 0 7 -3,-0.3 3,-2.1 1,-0.3 -2,-0.2 0.815 101.1 64.2 -54.9 -41.0 31.5 2.8 36.6 225 232 A K G 3< S+ 0 0 144 -4,-1.8 -1,-0.3 1,-0.3 -3,-0.2 0.745 99.5 56.3 -56.5 -25.9 35.2 3.5 36.9 226 233 A K G < S+ 0 0 66 -3,-1.6 2,-0.4 -5,-0.2 -1,-0.3 0.548 92.7 86.5 -82.5 -11.2 35.3 4.1 33.1 227 234 A I S < S- 0 0 12 -3,-2.1 -31,-0.1 -4,-0.3 -35,-0.0 -0.802 81.9-117.2-100.8 130.2 32.6 6.8 33.3 228 235 A D > - 0 0 72 -2,-0.4 4,-2.4 1,-0.1 5,-0.2 -0.232 31.3-108.5 -60.1 153.7 33.4 10.4 33.9 229 236 A S H > S+ 0 0 82 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.808 112.7 56.0 -54.5 -36.4 32.0 11.9 37.1 230 237 A A H > S+ 0 0 2 2,-0.2 4,-1.2 1,-0.2 27,-0.4 0.975 113.6 36.1 -67.4 -54.5 29.4 14.1 35.3 231 238 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.864 115.2 58.8 -66.9 -30.6 27.6 11.3 33.3 232 239 A L H X S+ 0 0 18 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.909 100.4 55.5 -62.8 -36.6 28.1 9.0 36.3 233 240 A A H X S+ 0 0 44 -4,-2.0 4,-0.7 -5,-0.2 -1,-0.2 0.875 108.1 48.9 -62.4 -36.4 26.1 11.5 38.5 234 241 A L H >X S+ 0 0 0 -4,-1.2 4,-1.8 1,-0.2 3,-1.3 0.941 108.7 52.4 -67.9 -44.8 23.3 11.2 36.0 235 242 A L H 3X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.3 -2,-0.2 0.865 102.6 59.7 -59.4 -34.1 23.4 7.4 36.0 236 243 A H H 3< S+ 0 0 64 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.777 109.7 43.7 -61.0 -29.3 23.2 7.6 39.9 237 244 A K H << S+ 0 0 83 -3,-1.3 10,-2.2 -4,-0.7 3,-0.3 0.743 118.1 43.0 -86.4 -28.8 19.8 9.4 39.4 238 245 A I H < S+ 0 0 0 -4,-1.8 2,-1.6 1,-0.2 -2,-0.2 0.898 106.5 57.7 -82.0 -48.8 18.5 7.0 36.7 239 246 A L S < S+ 0 0 4 -4,-2.8 2,-0.5 -5,-0.2 -1,-0.2 -0.322 74.2 140.9 -86.9 56.7 19.5 3.6 38.0 240 247 A V - 0 0 40 -2,-1.6 6,-0.2 -3,-0.3 5,-0.1 -0.851 50.6-140.8 -99.6 126.4 17.6 4.1 41.3 241 248 A E S S+ 0 0 64 -2,-0.5 -71,-0.3 -72,-0.1 -1,-0.1 0.896 86.8 69.9 -56.9 -47.1 15.9 0.9 42.5 242 249 A N S >> S- 0 0 87 1,-0.2 3,-1.3 -73,-0.1 4,-1.3 -0.638 72.4-155.5 -76.7 112.4 12.7 2.6 43.8 243 250 A P T 34 S+ 0 0 32 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.760 91.9 59.6 -63.2 -21.6 10.8 3.7 40.6 244 251 A S T 34 S+ 0 0 106 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.760 110.8 40.7 -76.8 -21.8 9.0 6.4 42.5 245 252 A A T <4 S+ 0 0 65 -3,-1.3 -1,-0.2 2,-0.1 3,-0.1 0.594 92.5 111.8 -96.3 -17.1 12.3 8.0 43.5 246 253 A R S < S- 0 0 10 -4,-1.3 -8,-0.2 -6,-0.2 -9,-0.1 -0.234 80.6 -95.1 -59.2 145.0 13.9 7.5 40.1 247 254 A I - 0 0 20 -10,-2.2 2,-0.2 -13,-0.1 -1,-0.1 -0.330 38.1-138.3 -62.5 142.8 14.6 10.6 38.0 248 255 A T > - 0 0 72 -3,-0.1 4,-2.2 1,-0.1 3,-0.4 -0.528 25.4-104.6 -95.2 165.2 11.9 11.6 35.5 249 256 A I H > S+ 0 0 14 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.910 119.1 57.7 -60.2 -41.1 12.7 12.8 32.0 250 257 A P H 4 S+ 0 0 81 0, 0.0 -1,-0.2 0, 0.0 4,-0.2 0.891 111.9 44.4 -58.1 -32.2 11.9 16.5 32.8 251 258 A D H >4 S+ 0 0 71 -3,-0.4 3,-1.4 2,-0.2 4,-0.5 0.855 106.4 57.9 -80.4 -30.4 14.6 16.3 35.5 252 259 A I H >< S+ 0 0 0 -4,-2.2 3,-1.8 1,-0.3 6,-0.2 0.924 101.1 59.4 -61.6 -38.9 17.0 14.4 33.2 253 260 A K T 3< S+ 0 0 89 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.658 105.2 49.0 -64.6 -15.1 16.7 17.4 30.9 254 261 A K T < S+ 0 0 151 -3,-1.4 -1,-0.3 -4,-0.2 -2,-0.2 0.407 84.8 122.9-100.9 -3.6 18.0 19.6 33.8 255 262 A D <> - 0 0 6 -3,-1.8 4,-1.6 -4,-0.5 5,-0.1 -0.271 67.2-126.8 -63.9 145.2 21.0 17.4 34.6 256 263 A R T 4 S+ 0 0 152 1,-0.2 3,-0.2 2,-0.2 4,-0.2 0.931 108.7 42.1 -59.5 -50.3 24.4 19.0 34.5 257 264 A W T >4 S+ 0 0 1 -27,-0.4 3,-1.8 1,-0.2 -1,-0.2 0.909 109.3 58.9 -64.8 -41.3 26.0 16.5 32.1 258 265 A Y T 34 S+ 0 0 25 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.871 113.7 40.1 -53.7 -34.8 22.9 16.4 29.9 259 266 A N T 3< S+ 0 0 101 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.301 87.5 119.1 -99.5 11.7 23.4 20.2 29.4 260 267 A K < - 0 0 72 -3,-1.8 2,-0.3 -4,-0.2 -3,-0.0 -0.606 67.7-123.1 -82.1 126.7 27.3 20.1 29.1 261 268 A P + 0 0 122 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.552 41.1 169.6 -70.1 129.0 28.5 21.4 25.8 262 269 A L - 0 0 50 -2,-0.3 2,-1.0 2,-0.1 0, 0.0 -0.938 42.0 -91.4-136.0 156.8 30.7 18.7 24.1 263 270 A K S S+ 0 0 197 -2,-0.3 2,-0.3 2,-0.0 -164,-0.1 -0.570 72.4 112.0 -80.6 101.3 32.2 18.4 20.6 264 271 A K + 0 0 101 -2,-1.0 2,-0.2 -166,-0.1 -2,-0.1 -0.920 27.3 168.5-166.9 137.2 29.8 16.6 18.1 265 272 A G 0 0 39 -2,-0.3 -163,-0.0 1,-0.1 -2,-0.0 -0.708 360.0 360.0-134.5-175.4 27.6 17.4 15.1 266 273 A A 0 0 85 -2,-0.2 -131,-0.2 -130,-0.0 -1,-0.1 -0.261 360.0 360.0 -63.5 360.0 25.7 15.3 12.5