==== 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 4FTN . 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 . 254 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13152.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 173 68.1 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 . 44 17.3 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 . 3 1.2 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 . 19 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 25.6 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 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 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 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 0 149 0, 0.0 3,-1.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 111.9 3.2 4.8 -13.3 2 4 A P T 3 + 0 0 92 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.239 360.0 12.8 -65.2 153.1 3.7 1.0 -14.1 3 5 A F T > S+ 0 0 110 1,-0.1 3,-1.6 21,-0.0 21,-0.3 0.378 83.1 122.0 67.8 3.5 5.8 -1.3 -11.8 4 6 A V T < S+ 0 0 71 -3,-1.1 21,-0.2 1,-0.3 20,-0.1 0.755 73.3 55.3 -67.7 -21.5 6.0 1.2 -8.9 5 7 A E T 3 S+ 0 0 80 17,-0.1 2,-0.5 18,-0.1 -1,-0.3 0.410 87.2 102.6 -89.6 0.9 4.3 -1.4 -6.6 6 8 A D < - 0 0 70 -3,-1.6 17,-2.5 2,-0.0 2,-0.4 -0.771 49.6-173.4 -93.3 128.9 7.0 -4.1 -7.4 7 9 A W E -A 22 0A 77 -2,-0.5 2,-0.5 15,-0.2 15,-0.2 -0.966 15.2-144.7-122.4 131.4 9.8 -4.8 -4.8 8 10 A D E -A 21 0A 93 13,-3.3 13,-2.8 -2,-0.4 2,-0.7 -0.854 14.5-137.7 -95.5 126.0 12.8 -7.1 -5.2 9 11 A L E +A 20 0A 96 -2,-0.5 11,-0.2 11,-0.2 3,-0.1 -0.754 29.4 172.0 -82.4 108.4 14.0 -9.0 -2.1 10 12 A V E - 0 0 81 9,-2.3 2,-0.3 -2,-0.7 -1,-0.2 0.853 53.7 -15.4 -92.9 -38.6 17.8 -8.7 -2.2 11 13 A Q E -A 19 0A 119 8,-1.1 8,-3.4 0, 0.0 -1,-0.3 -0.990 64.7 -92.9-164.9 161.5 19.0 -10.1 1.2 12 14 A T E +A 18 0A 85 -2,-0.3 6,-0.3 6,-0.2 -3,-0.0 -0.475 25.9 179.0 -76.7 139.9 18.1 -11.2 4.8 13 15 A L 0 0 67 4,-3.4 5,-0.2 1,-0.2 -1,-0.1 0.581 360.0 360.0-113.7 -22.1 18.5 -8.7 7.6 14 16 A G 0 0 68 3,-1.4 3,-2.7 0, 0.0 -1,-0.2 -0.621 360.0 360.0 175.1 360.0 17.3 -10.8 10.6 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 22 A E 0 0 73 0, 0.0 17,-2.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 141.0 12.1 -13.0 8.8 17 23 A V E - B 0 32A 46 -3,-2.7 -4,-3.4 15,-0.2 -3,-1.4 -0.884 360.0-173.7-102.6 127.3 13.3 -9.5 7.9 18 24 A Q E -AB 12 31A 34 13,-2.9 13,-3.0 -2,-0.5 2,-0.6 -0.958 28.0-123.3-122.2 140.5 14.4 -8.9 4.3 19 25 A L E -AB 11 30A 16 -8,-3.4 -9,-2.3 -2,-0.4 -8,-1.1 -0.724 36.3-167.5 -76.3 119.5 16.0 -5.8 2.6 20 26 A A E -AB 9 29A 0 9,-3.5 9,-2.5 -2,-0.6 2,-0.4 -0.906 7.6-158.5-113.5 141.4 13.6 -5.0 -0.4 21 27 A V E -AB 8 28A 33 -13,-2.8 -13,-3.3 -2,-0.4 2,-0.2 -0.978 23.0-115.8-122.4 132.2 14.4 -2.6 -3.2 22 28 A N E > -A 7 0A 3 5,-2.4 4,-1.7 -2,-0.4 -15,-0.2 -0.478 15.9-139.3 -69.1 130.8 11.8 -0.9 -5.5 23 29 A R T 4 S+ 0 0 125 -17,-2.5 -1,-0.1 -20,-0.3 -19,-0.1 0.752 98.6 26.6 -56.7 -35.8 12.0 -2.0 -9.2 24 30 A V T 4 S+ 0 0 64 -18,-0.4 -1,-0.1 -21,-0.3 -20,-0.1 0.884 133.3 27.2 -96.2 -57.7 11.4 1.7 -10.4 25 31 A T T 4 S- 0 0 67 -21,-0.2 -2,-0.2 2,-0.1 3,-0.1 0.565 87.7-135.2 -85.8 -16.1 12.6 4.1 -7.7 26 32 A E < + 0 0 154 -4,-1.7 -3,-0.1 1,-0.2 2,-0.1 0.579 46.2 161.0 64.0 18.4 15.3 1.8 -6.1 27 33 A E - 0 0 117 -6,-0.1 -5,-2.4 1,-0.1 2,-0.4 -0.438 34.6-133.0 -66.4 139.0 14.0 3.0 -2.7 28 34 A A E +B 21 0A 41 -7,-0.2 43,-0.5 -3,-0.1 2,-0.3 -0.806 31.4 167.3 -99.1 136.4 15.1 0.5 0.1 29 35 A V E -BC 20 70A 9 -9,-2.5 -9,-3.5 -2,-0.4 2,-0.5 -0.963 34.6-118.5-142.8 155.3 12.7 -0.8 2.7 30 36 A A E -BC 19 69A 8 39,-3.3 39,-3.3 -2,-0.3 2,-0.5 -0.850 26.9-160.4 -95.5 127.8 12.7 -3.6 5.3 31 37 A V E -BC 18 68A 2 -13,-3.0 -13,-2.9 -2,-0.5 2,-0.6 -0.965 3.6-156.6-114.2 124.2 10.0 -6.3 4.8 32 38 A K E -BC 17 67A 52 35,-2.5 35,-2.6 -2,-0.5 2,-0.5 -0.913 10.0-161.9-101.0 118.4 9.0 -8.5 7.7 33 39 A I E C 0 66A 45 -17,-2.8 33,-0.2 -2,-0.6 31,-0.0 -0.899 360.0 360.0-103.6 127.0 7.4 -11.8 6.5 34 40 A V 0 0 78 31,-2.0 31,-3.3 -2,-0.5 -2,-0.0 -0.999 360.0 360.0-139.0 360.0 5.3 -13.8 9.1 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 51 A N > 0 0 113 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -41.9 -0.5 -10.9 18.0 37 52 A I H > + 0 0 45 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.859 360.0 52.6 -65.2 -36.7 0.1 -9.8 14.4 38 53 A K H > S+ 0 0 82 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.863 113.1 43.6 -66.2 -39.5 -3.2 -7.7 14.5 39 54 A K H > S+ 0 0 99 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.890 113.5 51.5 -69.3 -45.8 -2.0 -5.9 17.6 40 55 A E H X S+ 0 0 25 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.874 113.2 44.2 -59.6 -44.4 1.6 -5.5 16.3 41 56 A I H X S+ 0 0 12 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.927 114.7 50.2 -66.7 -47.6 0.2 -4.0 13.0 42 57 A C H X S+ 0 0 73 -4,-2.0 4,-0.7 2,-0.2 -2,-0.2 0.864 110.9 48.3 -58.8 -41.8 -2.2 -1.8 15.0 43 58 A I H >< S+ 0 0 5 -4,-2.8 3,-1.5 1,-0.2 4,-0.4 0.962 110.9 51.4 -64.8 -46.8 0.6 -0.5 17.4 44 59 A N H >< S+ 0 0 6 -4,-2.1 3,-1.3 1,-0.3 11,-0.3 0.815 101.9 61.0 -58.0 -35.5 2.8 0.3 14.4 45 60 A K H 3< S+ 0 0 137 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.708 102.1 53.6 -65.6 -22.0 -0.0 2.3 12.7 46 61 A M T << S+ 0 0 84 -3,-1.5 2,-0.4 -4,-0.7 -1,-0.3 0.590 90.6 100.0 -82.4 -16.3 0.0 4.6 15.8 47 62 A L < + 0 0 16 -3,-1.3 8,-0.4 -4,-0.4 2,-0.2 -0.645 30.8 148.5 -89.9 130.9 3.8 5.4 15.5 48 63 A N + 0 0 114 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.701 27.5 119.0-156.3 90.6 5.3 8.5 13.9 49 64 A H > - 0 0 28 3,-0.4 3,-1.5 -2,-0.2 53,-0.0 -0.974 64.7-119.3-156.3 149.2 8.6 9.7 15.4 50 65 A E T 3 S+ 0 0 121 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.667 114.3 46.5 -65.1 -20.7 12.1 10.3 14.1 51 66 A N T 3 S+ 0 0 13 79,-0.1 80,-2.7 2,-0.1 2,-0.4 0.012 100.9 78.8-112.2 28.8 13.6 7.8 16.7 52 67 A V B < S-e 131 0B 1 -3,-1.5 -3,-0.4 78,-0.3 80,-0.2 -0.999 93.2-105.3-132.1 127.5 11.1 5.0 15.9 53 68 A V - 0 0 11 78,-2.8 2,-0.1 -2,-0.4 -2,-0.1 -0.297 45.0-113.7 -52.6 130.3 11.3 2.8 12.8 54 69 A K - 0 0 59 -4,-0.1 16,-2.3 -6,-0.1 2,-0.6 -0.447 17.5-144.5 -72.3 143.8 8.6 4.0 10.3 55 70 A F E +D 69 0A 33 -8,-0.4 14,-0.2 -11,-0.3 3,-0.1 -0.932 17.9 178.7-106.0 116.1 5.7 1.8 9.3 56 71 A Y E - 0 0 127 12,-2.8 2,-0.3 -2,-0.6 13,-0.2 0.841 54.0 -74.5 -87.0 -38.4 4.8 2.2 5.7 57 72 A G E -D 68 0A 20 11,-1.3 11,-3.0 2,-0.0 -1,-0.3 -0.967 40.0-105.7 166.1-173.7 1.9 -0.3 5.5 58 73 A H E -D 67 0A 80 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.979 15.7-169.6-143.4 154.4 0.9 -4.0 5.4 59 74 A R E -D 66 0A 53 7,-1.9 7,-2.9 -2,-0.3 2,-0.6 -0.989 11.8-150.9-144.1 138.8 -0.4 -6.6 2.9 60 75 A R E -D 65 0A 68 -2,-0.3 2,-0.9 5,-0.2 5,-0.2 -0.957 8.7-172.0-115.4 108.6 -1.8 -10.2 3.6 61 76 A E E > -D 64 0A 64 3,-1.8 3,-1.4 -2,-0.6 2,-0.8 -0.838 63.9 -65.9-102.4 89.6 -1.2 -12.6 0.7 62 77 A G T 3 S- 0 0 84 -2,-0.9 -2,-0.0 1,-0.3 0, 0.0 -0.547 118.8 -8.9 72.3-103.9 -3.2 -15.7 1.7 63 78 A N T 3 S+ 0 0 105 -2,-0.8 2,-0.3 2,-0.0 -1,-0.3 0.716 119.0 83.1 -98.0 -28.5 -1.5 -17.1 4.8 64 79 A I E < - D 0 61A 29 -3,-1.4 -3,-1.8 -31,-0.0 2,-0.5 -0.657 65.2-150.0 -85.5 135.8 1.8 -14.9 4.8 65 80 A Q E - D 0 60A 45 -31,-3.3 -31,-2.0 -2,-0.3 2,-0.6 -0.918 7.2-160.4-105.2 122.4 1.7 -11.4 6.4 66 81 A Y E -CD 33 59A 81 -7,-2.9 -7,-1.9 -2,-0.5 2,-0.5 -0.928 3.4-166.8-107.1 112.3 4.1 -8.8 4.8 67 82 A L E -CD 32 58A 7 -35,-2.6 -35,-2.5 -2,-0.6 2,-0.7 -0.877 12.2-146.6 -99.4 125.8 4.9 -5.7 7.1 68 83 A F E +CD 31 57A 46 -11,-3.0 -12,-2.8 -2,-0.5 -11,-1.3 -0.868 30.9 166.0 -98.2 112.7 6.6 -2.8 5.2 69 84 A L E -CD 30 55A 25 -39,-3.3 -39,-3.3 -2,-0.7 -14,-0.2 -0.845 40.0 -75.8-128.1 163.9 9.0 -1.0 7.4 70 85 A E E -C 29 0A 23 -16,-2.3 2,-0.5 -2,-0.3 -41,-0.2 -0.278 40.5-132.3 -60.1 134.9 11.9 1.6 7.3 71 86 A Y - 0 0 68 -43,-0.5 2,-0.6 -51,-0.1 -43,-0.1 -0.812 15.6-161.5 -91.8 126.0 15.3 0.3 6.2 72 87 A C > - 0 0 10 -2,-0.5 3,-1.4 52,-0.1 51,-0.3 -0.924 3.8-169.2-114.0 97.9 18.1 1.4 8.5 73 88 A S T 3 S+ 0 0 62 -2,-0.6 51,-0.2 1,-0.3 -1,-0.1 0.656 80.2 67.1 -69.8 -17.7 21.4 1.0 6.6 74 89 A G T 3 S- 0 0 19 49,-2.3 -1,-0.3 1,-0.2 50,-0.2 0.562 95.1-151.2 -76.8 -10.6 23.6 1.5 9.7 75 90 A G E < -F 123 0B 30 -3,-1.4 48,-2.5 48,-0.7 2,-0.3 -0.353 40.7 -10.9 75.4-153.1 22.4 -1.8 11.1 76 91 A E E > -F 122 0B 59 46,-0.2 3,-1.3 1,-0.1 46,-0.2 -0.618 47.8-134.7 -86.9 142.0 22.1 -2.6 14.8 77 92 A L G > S+ 0 0 0 44,-3.1 3,-2.3 41,-0.7 4,-0.4 0.836 105.1 73.3 -55.9 -34.7 23.5 -0.6 17.7 78 93 A F G > S+ 0 0 98 40,-1.4 3,-1.2 43,-0.3 -1,-0.3 0.855 92.7 53.1 -47.6 -41.0 24.6 -4.1 18.9 79 94 A D G < S+ 0 0 120 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.465 100.6 60.3 -81.8 0.2 27.3 -4.1 16.2 80 95 A R G < S+ 0 0 85 -3,-2.3 2,-0.6 -4,-0.2 -1,-0.2 0.374 86.9 90.3 -98.0 -4.5 28.7 -0.7 17.3 81 96 A I S < S- 0 0 25 -3,-1.2 6,-0.2 -4,-0.4 105,-0.1 -0.883 71.9-147.5 -96.8 118.0 29.5 -2.1 20.7 82 97 A E B >> -H 86 0C 117 4,-2.6 4,-2.7 -2,-0.6 3,-2.2 -0.761 32.5-103.8 -83.9 124.5 33.0 -3.6 20.9 83 98 A P T 34 S+ 0 0 109 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.174 101.0 1.3 -54.7 134.8 33.1 -6.6 23.3 84 99 A D T 34 S+ 0 0 96 105,-2.8 105,-0.2 1,-0.1 106,-0.1 0.295 135.0 56.6 70.0 -2.2 34.7 -5.8 26.7 85 100 A I T <4 S- 0 0 102 -3,-2.2 2,-0.5 104,-0.2 104,-0.3 0.751 77.5-161.6-120.6 -54.2 35.2 -2.1 25.6 86 101 A G B < -H 82 0C 1 -4,-2.7 -4,-2.6 102,-0.3 101,-0.2 -0.877 38.3 -68.5 103.9-125.2 32.0 -0.4 24.5 87 102 A M - 0 0 23 99,-1.3 5,-0.1 -2,-0.5 -6,-0.1 -0.954 64.4 -57.8-156.9 168.9 32.3 2.7 22.3 88 103 A P >> - 0 0 65 0, 0.0 4,-1.9 0, 0.0 3,-0.6 -0.266 50.3-123.2 -57.7 138.5 33.5 6.3 22.8 89 104 A E H 3> S+ 0 0 47 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.830 109.1 55.3 -54.4 -39.9 31.5 8.1 25.5 90 105 A P H 3> S+ 0 0 25 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.879 108.7 48.5 -64.9 -34.6 30.3 10.9 23.2 91 106 A D H <> S+ 0 0 46 -3,-0.6 4,-2.6 2,-0.2 -2,-0.2 0.902 111.7 49.8 -66.5 -44.1 28.8 8.4 20.8 92 107 A A H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.910 110.5 50.0 -61.8 -43.2 27.1 6.6 23.7 93 108 A Q H X S+ 0 0 15 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.945 111.4 48.2 -61.5 -46.9 25.7 9.8 25.0 94 109 A R H X S+ 0 0 90 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.918 113.9 46.8 -59.8 -45.7 24.3 10.8 21.6 95 110 A F H X S+ 0 0 7 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.880 112.3 50.8 -63.5 -38.2 22.7 7.4 21.1 96 111 A F H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.887 107.2 53.1 -67.5 -40.9 21.3 7.5 24.7 97 112 A H H X S+ 0 0 57 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.925 112.3 45.7 -55.5 -45.5 19.8 11.0 24.0 98 113 A Q H X S+ 0 0 29 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.849 110.6 52.8 -69.1 -36.3 18.0 9.6 20.8 99 114 A L H X S+ 0 0 1 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.929 109.3 49.5 -64.4 -44.1 16.8 6.5 22.7 100 115 A M H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 5,-0.2 0.907 108.4 53.5 -62.7 -41.7 15.3 8.8 25.4 101 116 A A H X S+ 0 0 32 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.926 112.0 45.4 -57.5 -45.4 13.5 10.8 22.7 102 117 A G H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.904 114.4 46.4 -64.5 -42.6 12.0 7.7 21.3 103 118 A V H X S+ 0 0 1 -4,-2.5 4,-3.0 2,-0.2 5,-0.3 0.903 109.9 53.6 -70.8 -40.7 10.9 6.2 24.7 104 119 A V H X S+ 0 0 52 -4,-2.9 4,-2.3 -5,-0.2 -1,-0.2 0.908 110.4 49.8 -56.3 -41.2 9.4 9.6 25.8 105 120 A Y H X S+ 0 0 48 -4,-1.8 4,-1.3 -5,-0.2 -2,-0.2 0.954 112.9 44.1 -64.0 -51.5 7.4 9.5 22.5 106 121 A L H ><>S+ 0 0 2 -4,-2.3 5,-2.7 1,-0.2 3,-0.8 0.937 115.0 47.7 -59.2 -50.9 6.1 5.9 23.0 107 122 A H H ><5S+ 0 0 8 -4,-3.0 3,-1.5 1,-0.2 -1,-0.2 0.884 107.0 59.6 -60.8 -34.5 5.3 6.5 26.7 108 123 A G H 3<5S+ 0 0 59 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.793 108.9 42.3 -64.6 -28.8 3.5 9.8 25.8 109 124 A I T <<5S- 0 0 58 -4,-1.3 -1,-0.3 -3,-0.8 -2,-0.2 0.247 124.7-104.3-100.5 11.6 1.1 7.9 23.5 110 125 A G T < 5S+ 0 0 1 -3,-1.5 30,-3.1 1,-0.2 31,-1.2 0.667 76.8 132.9 79.5 21.3 0.7 5.1 26.1 111 126 A I E < -I 139 0D 0 -5,-2.7 2,-0.4 28,-0.2 -1,-0.2 -0.890 38.1-162.5-106.3 137.4 2.9 2.4 24.5 112 127 A T E -I 138 0D 1 26,-2.5 26,-2.0 -2,-0.4 60,-0.1 -0.938 9.1-156.1-113.9 134.8 5.6 0.3 26.2 113 128 A H - 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0 0 113 -7,-3.1 24,-0.3 -2,-0.3 2,-0.2 -0.961 15.0-129.1-111.8 135.5 -3.1 -0.3 33.4 148 163 A L - 0 0 67 -2,-0.5 2,-0.2 22,-0.1 22,-0.2 -0.526 24.6-129.3 -77.7 142.6 -0.6 -2.2 35.5 149 164 A L B +K 169 0F 4 20,-2.7 20,-2.1 -2,-0.2 -1,-0.1 -0.598 32.1 167.6 -92.7 155.4 1.2 -5.0 33.6 150 165 A N + 0 0 100 18,-0.2 2,-0.2 -2,-0.2 -1,-0.1 0.429 42.4 107.7-137.2 -14.2 1.6 -8.6 34.7 151 166 A K S S- 0 0 39 1,-0.1 2,-0.7 0, 0.0 -2,-0.0 -0.501 70.7-120.4 -75.9 143.2 2.9 -10.6 31.7 152 167 A M + 0 0 117 -2,-0.2 2,-0.3 12,-0.0 -1,-0.1 -0.756 51.3 155.4 -81.4 106.1 6.6 -11.8 31.6 153 168 A X + 0 0 42 -2,-0.7 2,-0.3 2,-0.0 -39,-0.1 -0.970 25.5 41.4-134.0 152.1 8.0 -10.1 28.5 154 169 A G S S- 0 0 29 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.1 -0.833 85.3 -55.6 118.4-157.2 11.6 -9.1 27.5 155 170 A T >> - 0 0 36 -2,-0.3 3,-2.4 -39,-0.1 4,-0.8 -0.994 47.0-126.2-135.4 116.0 15.1 -10.5 27.5 156 171 A L G >4 S+ 0 0 80 -2,-0.4 3,-0.9 1,-0.3 -1,-0.1 0.764 105.3 52.8 -42.1 -48.3 16.5 -11.5 31.0 157 172 A P G 34 S+ 0 0 30 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.771 118.7 39.3 -63.8 -20.3 19.7 -9.5 31.1 158 173 A Y G <4 S+ 0 0 13 -3,-2.4 -2,-0.2 36,-0.1 23,-0.2 0.479 92.2 108.1-101.7 -8.0 17.7 -6.3 30.2 159 174 A V S << S- 0 0 9 -3,-0.9 -5,-0.1 -4,-0.8 16,-0.1 -0.429 71.7-114.4 -78.1 148.0 14.5 -7.0 32.4 160 175 A A >> - 0 0 0 -2,-0.1 3,-1.1 1,-0.1 4,-0.6 -0.430 24.4-118.0 -76.1 150.3 13.8 -5.0 35.5 161 176 A P H >> S+ 0 0 7 0, 0.0 4,-1.2 0, 0.0 3,-0.9 0.819 109.7 66.0 -62.3 -30.3 13.9 -6.9 38.9 162 177 A E H 3> S+ 0 0 6 1,-0.2 4,-2.9 71,-0.2 3,-0.2 0.826 91.6 63.9 -60.1 -30.6 10.2 -6.1 39.6 163 178 A L H <4 S+ 0 0 10 -3,-1.1 -1,-0.2 1,-0.2 6,-0.0 0.823 110.4 38.1 -62.4 -33.0 9.2 -8.3 36.6 164 179 A L H << S+ 0 0 64 -3,-0.9 -1,-0.2 -4,-0.6 -2,-0.2 0.648 125.9 36.5 -88.9 -20.2 10.7 -11.3 38.4 165 180 A K H < S+ 0 0 73 -4,-1.2 2,-0.3 -3,-0.2 -2,-0.2 0.698 107.7 59.1-105.7 -27.3 9.6 -10.4 42.0 166 181 A R < - 0 0 175 -4,-2.9 3,-0.1 -5,-0.2 -1,-0.1 -0.846 62.5-143.4-114.4 148.6 6.1 -8.8 41.7 167 182 A R S S+ 0 0 191 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.885 93.4 23.8 -69.0 -43.6 2.8 -10.0 40.3 168 183 A E S S+ 0 0 77 -6,-0.0 2,-0.3 -18,-0.0 -18,-0.2 -0.943 71.1 169.2-126.4 151.0 2.0 -6.5 38.9 169 184 A F B -K 149 0F 13 -20,-2.1 -20,-2.7 -2,-0.3 2,-0.2 -0.995 38.0 -95.4-159.0 153.7 4.1 -3.6 37.9 170 185 A H > - 0 0 83 -2,-0.3 4,-0.6 -22,-0.2 -22,-0.1 -0.477 30.1-140.2 -69.7 138.8 4.2 -0.2 36.2 171 186 A A H >> S+ 0 0 0 -24,-0.3 4,-1.3 -2,-0.2 3,-0.5 0.886 90.1 59.7 -68.7 -44.3 5.2 -0.3 32.5 172 187 A E H 3> S+ 0 0 61 1,-0.2 4,-1.9 2,-0.2 3,-0.4 0.917 100.4 51.6 -64.4 -43.3 7.4 2.9 32.3 173 188 A P H 3> S+ 0 0 26 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.811 104.7 60.3 -65.3 -21.8 10.1 2.0 34.9 174 189 A V H S- 0 0 21 -2,-1.8 3,-1.7 1,-0.1 7,-0.3 -0.939 70.3-120.0-128.4 152.2 18.0 -11.5 41.1 198 213 A D T 3 S+ 0 0 72 -2,-0.3 6,-0.2 1,-0.3 -1,-0.1 0.814 114.9 62.2 -57.6 -32.3 19.5 -11.8 44.6 199 214 A S T 3 S+ 0 0 110 4,-0.1 2,-0.7 5,-0.0 -1,-0.3 0.722 86.8 86.4 -64.5 -23.5 20.8 -15.3 43.5 200 215 A C S X> S- 0 0 13 -3,-1.7 4,-2.2 1,-0.2 3,-0.5 -0.744 70.6-155.9 -84.1 109.5 22.9 -13.5 40.8 201 216 A Q H 3> S+ 0 0 112 -2,-0.7 4,-2.5 1,-0.2 -1,-0.2 0.819 92.1 54.4 -55.1 -38.2 26.3 -12.5 42.5 202 217 A E H 3> S+ 0 0 102 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.850 108.9 48.8 -68.6 -33.5 26.9 -9.7 40.0 203 218 A Y H <> S+ 0 0 0 -3,-0.5 4,-2.0 -6,-0.3 -2,-0.2 0.929 111.5 49.2 -70.6 -41.4 23.5 -8.2 40.8 204 219 A S H X S+ 0 0 24 -4,-2.2 4,-1.7 -7,-0.3 -2,-0.2 0.897 108.2 54.0 -62.2 -42.1 24.2 -8.5 44.6 205 220 A D H <>S+ 0 0 25 -4,-2.5 5,-2.5 1,-0.2 -1,-0.2 0.876 108.5 49.8 -59.6 -40.3 27.6 -6.8 44.2 206 221 A W H ><5S+ 0 0 10 -4,-1.5 3,-1.8 1,-0.2 -1,-0.2 0.916 108.9 50.4 -65.9 -45.5 25.9 -3.9 42.4 207 222 A K H 3<5S+ 0 0 84 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.815 109.4 53.0 -64.2 -25.6 23.3 -3.5 45.2 208 223 A E T 3<5S- 0 0 131 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.269 118.0-116.9 -89.6 9.0 26.3 -3.5 47.7 209 224 A K T < 5 + 0 0 154 -3,-1.8 2,-2.0 1,-0.2 -3,-0.2 0.717 56.6 158.4 61.0 34.9 28.0 -0.6 45.6 210 225 A K > < + 0 0 51 -5,-2.5 3,-1.3 1,-0.2 -1,-0.2 -0.444 6.5 153.3 -84.3 68.7 31.1 -2.6 44.6 211 226 A T T 3 + 0 0 42 -2,-2.0 -1,-0.2 1,-0.3 -5,-0.1 0.449 56.0 80.8 -84.0 3.3 31.8 -0.3 41.6 212 227 A Y T 3 S+ 0 0 150 -3,-0.1 -1,-0.3 4,-0.1 2,-0.2 0.524 86.6 77.9 -77.7 -10.9 35.5 -1.2 41.7 213 228 A L S <> S- 0 0 57 -3,-1.3 4,-1.9 1,-0.1 3,-0.2 -0.558 92.3 -54.6 -93.7 163.2 34.4 -4.4 39.8 214 229 A N T 4 S+ 0 0 75 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.481 114.0 19.6 -73.2 149.8 33.6 -4.8 36.1 215 230 A P T >4 S+ 0 0 2 0, 0.0 3,-1.6 0, 0.0 -1,-0.3 -0.997 126.1 51.8 -80.1 -12.7 31.7 -3.5 34.2 216 231 A W G >4 S+ 0 0 7 1,-0.3 3,-1.7 -3,-0.2 -2,-0.2 0.791 99.4 63.2 -58.9 -36.7 31.4 -0.5 36.5 217 232 A K G 3< S+ 0 0 130 -4,-1.9 -1,-0.3 1,-0.3 -3,-0.1 0.743 99.5 56.5 -64.8 -20.1 35.2 0.1 36.9 218 233 A K G < S+ 0 0 68 -3,-1.6 2,-0.4 -5,-0.2 -1,-0.3 0.488 94.3 86.6 -84.2 -4.7 35.3 0.8 33.1 219 234 A I S < S- 0 0 13 -3,-1.7 -31,-0.1 -4,-0.2 -35,-0.0 -0.843 82.1-116.9-107.8 133.0 32.7 3.6 33.4 220 235 A D > - 0 0 74 -2,-0.4 4,-2.4 1,-0.1 5,-0.2 -0.212 29.8-112.0 -62.7 151.5 33.5 7.3 34.2 221 236 A S H > S+ 0 0 88 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.811 112.1 56.9 -58.7 -37.2 32.0 8.6 37.5 222 237 A A H > S+ 0 0 21 2,-0.2 4,-1.3 1,-0.2 3,-0.4 0.986 114.8 35.1 -64.9 -55.4 29.5 11.1 35.7 223 238 A P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 -2,-0.2 0.875 116.0 57.6 -65.3 -32.5 27.7 8.4 33.5 224 239 A L H X S+ 0 0 18 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.874 101.1 56.4 -63.9 -32.4 28.1 5.9 36.5 225 240 A A H X S+ 0 0 47 -4,-2.0 4,-0.8 -3,-0.4 -1,-0.2 0.869 107.8 48.6 -66.9 -33.7 26.2 8.4 38.7 226 241 A L H >X S+ 0 0 0 -4,-1.3 4,-1.8 2,-0.2 3,-1.0 0.938 109.3 51.7 -69.7 -43.9 23.3 8.3 36.2 227 242 A L H 3X S+ 0 0 0 -4,-2.3 4,-3.0 1,-0.3 -2,-0.2 0.871 102.6 59.8 -61.4 -34.7 23.4 4.4 36.2 228 243 A H H 3< S+ 0 0 68 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.803 109.8 44.0 -58.9 -30.8 23.2 4.5 40.0 229 244 A K H << S+ 0 0 83 -3,-1.0 10,-2.1 -4,-0.8 3,-0.3 0.766 118.2 42.4 -86.6 -28.1 19.8 6.3 39.6 230 245 A I H < S+ 0 0 0 -4,-1.8 2,-1.6 1,-0.2 -2,-0.2 0.895 107.2 58.1 -82.6 -47.3 18.5 4.1 36.8 231 246 A L S < S+ 0 0 5 -4,-3.0 2,-0.5 -5,-0.2 -1,-0.2 -0.311 74.2 138.7 -87.9 59.3 19.5 0.7 38.1 232 247 A V - 0 0 41 -2,-1.6 6,-0.1 -3,-0.3 5,-0.1 -0.867 51.4-141.5-103.3 124.9 17.6 1.1 41.4 233 248 A E S S+ 0 0 88 -2,-0.5 -71,-0.2 -72,-0.1 -1,-0.1 0.875 86.2 71.3 -59.4 -44.7 15.7 -2.1 42.5 234 249 A N S >> S- 0 0 88 1,-0.2 3,-1.1 -73,-0.1 4,-1.0 -0.662 72.1-156.0 -75.3 113.1 12.6 -0.3 43.8 235 250 A P T 34 S+ 0 0 32 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.753 91.7 58.7 -66.5 -21.9 10.8 0.9 40.6 236 251 A S T 34 S+ 0 0 104 1,-0.2 -2,-0.0 -3,-0.0 -3,-0.0 0.743 111.4 41.5 -75.8 -22.3 8.9 3.7 42.6 237 252 A A T <4 S+ 0 0 66 -3,-1.1 -1,-0.2 2,-0.1 3,-0.1 0.550 92.3 111.9 -95.6 -13.6 12.4 5.1 43.7 238 253 A R S < S- 0 0 8 -4,-1.0 -8,-0.2 -6,-0.1 -9,-0.1 -0.312 80.8 -97.9 -63.6 141.9 13.9 4.6 40.2 239 254 A I - 0 0 21 -10,-2.1 2,-0.2 -13,-0.1 -1,-0.1 -0.303 37.5-135.5 -59.5 143.9 14.6 7.8 38.3 240 255 A T > - 0 0 73 -3,-0.1 4,-1.8 1,-0.1 3,-0.4 -0.568 24.4-105.2 -96.2 167.1 12.0 8.9 35.7 241 256 A I H > S+ 0 0 14 1,-0.2 4,-2.1 2,-0.2 3,-0.3 0.939 119.2 57.2 -64.6 -43.8 12.8 10.1 32.2 242 257 A P H 4 S+ 0 0 82 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.879 111.9 44.2 -52.1 -35.5 12.0 13.8 33.0 243 258 A D H >4 S+ 0 0 76 -3,-0.4 3,-0.9 2,-0.2 4,-0.3 0.809 106.2 59.1 -80.3 -29.1 14.7 13.5 35.8 244 259 A I H >< S+ 0 0 0 -4,-1.8 3,-1.3 -3,-0.3 6,-0.2 0.880 101.1 58.0 -61.1 -39.2 17.2 11.6 33.5 245 260 A K T 3< S+ 0 0 89 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.643 106.7 48.0 -66.7 -16.4 17.0 14.7 31.2 246 261 A K T < S+ 0 0 156 -3,-0.9 -1,-0.3 -4,-0.3 -2,-0.2 0.403 85.6 121.5-100.0 -1.7 18.2 16.9 34.1 247 262 A D <> - 0 0 6 -3,-1.3 4,-1.5 -4,-0.3 5,-0.1 -0.312 69.2-125.3 -65.6 147.4 21.1 14.5 35.0 248 263 A R T 4 S+ 0 0 221 1,-0.2 3,-0.3 2,-0.2 4,-0.2 0.920 108.7 42.9 -60.4 -50.3 24.6 16.1 34.9 249 264 A W T >4 S+ 0 0 1 -27,-0.4 3,-1.7 1,-0.2 -1,-0.2 0.915 108.3 59.6 -65.7 -42.2 26.1 13.5 32.5 250 265 A Y T 34 S+ 0 0 23 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.858 114.6 37.6 -50.9 -37.9 23.1 13.6 30.3 251 266 A N T 3< S+ 0 0 99 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.291 88.6 119.7 -99.1 9.7 23.7 17.4 29.8 252 267 A K < - 0 0 87 -3,-1.7 2,-0.3 -4,-0.2 -3,-0.0 -0.607 68.8-121.8 -77.8 127.3 27.5 17.3 29.7 253 268 A P - 0 0 126 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 -0.522 39.6-179.0 -71.3 122.2 29.0 18.6 26.4 254 269 A L + 0 0 46 -2,-0.3 2,-0.3 -164,-0.1 -2,-0.0 -0.990 12.7 168.9-126.8 138.0 31.1 15.8 25.0 255 270 A K 0 0 200 -2,-0.4 -166,-0.0 -164,-0.0 -164,-0.0 -0.924 360.0 360.0-153.2 122.1 33.1 15.7 21.7 256 271 A K 0 0 165 -2,-0.3 -2,-0.0 -168,-0.1 0, 0.0 -0.149 360.0 360.0 -58.0 360.0 35.7 13.0 20.5