==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 27-JUN-12 4FST . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.N.KANG,J.A.STUCKEY,P.CHANG,RUSSELL A.J. . 254 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12892.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 68.9 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 . 45 17.7 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 . 3 1.2 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-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 . 20 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 26.4 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 2 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 2 2 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 0 127 0, 0.0 3,-0.7 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 119.9 3.0 4.9 -13.5 2 4 A P T 3 + 0 0 101 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.344 360.0 8.9 -73.0 152.7 3.7 1.1 -14.2 3 5 A F T > S+ 0 0 110 1,-0.1 3,-2.0 -2,-0.0 22,-0.3 0.259 84.1 118.1 69.4 -2.4 5.8 -1.3 -12.0 4 6 A V T < S+ 0 0 53 -3,-0.7 22,-0.1 1,-0.3 -1,-0.1 0.644 74.2 58.2 -67.2 -11.9 6.3 1.3 -9.1 5 7 A E T 3 S+ 0 0 85 18,-0.1 2,-0.4 19,-0.0 -1,-0.3 0.441 86.5 101.2 -93.2 -3.8 4.4 -1.3 -6.9 6 8 A D < - 0 0 67 -3,-2.0 18,-2.4 2,-0.0 19,-0.4 -0.747 50.9-173.1 -92.9 129.4 7.0 -4.0 -7.6 7 9 A W E -A 23 0A 79 -2,-0.4 2,-0.5 16,-0.2 16,-0.2 -0.967 15.0-144.9-121.8 132.8 9.7 -4.8 -5.0 8 10 A D E -A 22 0A 91 14,-3.3 14,-2.7 -2,-0.4 2,-0.6 -0.877 15.2-136.8 -98.9 126.3 12.7 -7.1 -5.4 9 11 A L E +A 21 0A 101 -2,-0.5 12,-0.2 12,-0.2 3,-0.1 -0.734 32.4 168.6 -78.6 114.9 13.8 -9.0 -2.2 10 12 A V E + 0 0 86 10,-3.0 2,-0.3 -2,-0.6 -1,-0.2 0.769 53.3 2.4-106.2 -31.2 17.6 -8.7 -2.3 11 13 A Q E -A 20 0A 112 9,-1.1 9,-3.4 0, 0.0 2,-0.4 -0.983 64.8-111.4-159.4 148.5 18.9 -9.9 1.2 12 14 A T E +A 19 0A 84 -2,-0.3 7,-0.3 7,-0.2 5,-0.0 -0.642 28.9 178.0 -77.9 128.1 17.7 -11.4 4.5 13 15 A L 0 0 73 5,-3.5 6,-0.2 -2,-0.4 -1,-0.2 0.882 360.0 360.0 -95.1 -57.4 18.2 -8.9 7.4 14 16 A G 0 0 69 4,-1.1 4,-2.3 0, 0.0 -1,-0.3 -0.953 360.0 360.0-124.8 360.0 16.8 -10.9 10.4 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 0 101 0, 0.0 2,-0.3 0, 0.0 19,-0.2 0.000 360.0 360.0 360.0-118.6 9.2 -14.9 10.8 17 22 A E E - B 0 34A 33 17,-1.6 17,-3.2 2,-0.0 2,-0.5 -0.982 360.0-140.4-156.7 149.1 11.9 -13.1 8.7 18 23 A V E - B 0 33A 40 -4,-2.3 -5,-3.5 -2,-0.3 -4,-1.1 -0.968 24.4-171.1-116.6 125.7 12.9 -9.5 7.7 19 24 A Q E -AB 12 32A 35 13,-2.7 13,-3.1 -2,-0.5 2,-0.6 -0.913 26.1-123.1-118.1 146.6 14.1 -8.9 4.1 20 25 A L E -AB 11 31A 13 -9,-3.4 -10,-3.0 -2,-0.3 -9,-1.1 -0.781 34.9-168.7 -85.3 119.8 15.7 -5.9 2.4 21 26 A A E -AB 9 30A 0 9,-3.3 9,-2.7 -2,-0.6 2,-0.4 -0.943 8.1-159.1-115.5 137.1 13.4 -5.0 -0.6 22 27 A V E -AB 8 29A 38 -14,-2.7 -14,-3.3 -2,-0.4 2,-0.3 -0.962 24.5-116.3-118.2 131.2 14.3 -2.6 -3.3 23 28 A N E > -A 7 0A 2 5,-2.6 4,-1.8 -2,-0.4 -16,-0.2 -0.534 16.4-140.2 -69.1 127.4 11.7 -0.9 -5.6 24 29 A R T 4 S+ 0 0 127 -18,-2.4 -1,-0.1 -2,-0.3 -20,-0.1 0.771 98.1 28.8 -55.3 -35.7 12.1 -1.9 -9.2 25 30 A V T 4 S+ 0 0 68 -19,-0.4 -1,-0.1 -22,-0.3 -21,-0.1 0.910 132.3 27.1 -95.2 -57.7 11.4 1.7 -10.4 26 31 A T T 4 S- 0 0 64 -22,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.620 89.1-133.7 -85.5 -17.6 12.5 4.2 -7.8 27 32 A E < + 0 0 158 -4,-1.8 -3,-0.1 1,-0.2 2,-0.1 0.548 48.4 160.5 69.0 14.4 15.3 1.9 -6.2 28 33 A E - 0 0 114 -6,-0.1 -5,-2.6 1,-0.1 2,-0.4 -0.405 34.2-135.1 -64.0 135.7 13.8 2.9 -2.7 29 34 A A E +B 22 0A 41 -7,-0.2 43,-0.6 -3,-0.1 2,-0.3 -0.844 28.9 170.5 -99.9 133.5 14.9 0.5 0.0 30 35 A V E -BC 21 71A 10 -9,-2.7 -9,-3.3 -2,-0.4 2,-0.5 -0.955 32.5-122.6-135.8 155.6 12.4 -0.9 2.6 31 36 A A E -BC 20 70A 8 39,-3.2 39,-3.0 -2,-0.3 2,-0.5 -0.862 26.6-158.8 -97.8 129.5 12.5 -3.6 5.3 32 37 A V E -BC 19 69A 4 -13,-3.1 -13,-2.7 -2,-0.5 2,-0.6 -0.963 4.8-155.2-116.3 118.5 9.8 -6.2 4.8 33 38 A K E -BC 18 68A 37 35,-2.5 35,-2.1 -2,-0.5 2,-0.5 -0.840 12.4-164.4 -92.4 120.8 8.7 -8.4 7.7 34 39 A I E BC 17 67A 39 -17,-3.2 -17,-1.6 -2,-0.6 33,-0.2 -0.953 360.0 360.0-111.1 118.6 7.2 -11.7 6.5 35 40 A V 0 0 71 31,-2.7 31,-2.5 -2,-0.5 -2,-0.0 -0.931 360.0 360.0-115.5 360.0 5.2 -13.8 9.0 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 51 A N > 0 0 112 0, 0.0 4,-1.4 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -49.4 0.6 -11.3 18.1 38 52 A I H > + 0 0 43 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.876 360.0 53.8 -77.0 -38.8 0.9 -10.1 14.5 39 53 A K H > S+ 0 0 66 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.890 111.2 46.2 -61.2 -42.9 -2.4 -8.1 14.5 40 54 A K H > S+ 0 0 95 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.881 109.9 53.9 -66.9 -42.2 -1.3 -6.2 17.7 41 55 A E H X S+ 0 0 14 -4,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.888 113.6 42.6 -59.7 -41.6 2.2 -5.5 16.1 42 56 A I H X S+ 0 0 8 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.925 114.5 50.8 -69.6 -47.4 0.4 -4.0 13.1 43 57 A C H X S+ 0 0 81 -4,-2.5 4,-0.6 2,-0.2 -2,-0.2 0.880 113.5 44.7 -60.1 -41.3 -2.1 -2.1 15.2 44 58 A I H >X S+ 0 0 5 -4,-3.1 3,-1.5 1,-0.2 4,-0.5 0.960 111.6 53.2 -69.3 -43.8 0.6 -0.6 17.4 45 59 A N H >< S+ 0 0 5 -4,-2.2 3,-0.9 1,-0.3 11,-0.3 0.802 101.6 60.4 -58.4 -33.9 2.8 0.3 14.3 46 60 A K H 3< S+ 0 0 128 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.739 103.7 51.4 -65.8 -24.7 -0.2 2.2 12.8 47 61 A M H << S+ 0 0 90 -3,-1.5 2,-0.3 -4,-0.6 -1,-0.2 0.605 93.3 97.9 -83.6 -18.3 -0.2 4.5 15.9 48 62 A L << + 0 0 18 -3,-0.9 8,-0.4 -4,-0.5 2,-0.2 -0.649 31.4 150.9 -89.9 134.0 3.6 5.3 15.6 49 63 A N + 0 0 124 -2,-0.3 2,-0.3 6,-0.1 5,-0.1 -0.707 26.8 123.6-157.8 92.8 5.1 8.4 13.9 50 64 A H > - 0 0 33 3,-0.4 3,-1.7 -2,-0.2 53,-0.0 -0.975 62.6-123.0-156.2 145.1 8.5 9.6 15.3 51 65 A E T 3 S+ 0 0 129 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.631 114.5 47.8 -61.1 -20.9 12.0 10.3 14.0 52 66 A N T 3 S+ 0 0 14 79,-0.1 80,-2.7 50,-0.1 2,-0.4 0.046 99.6 79.5-112.5 24.5 13.5 7.8 16.6 53 67 A V B < S-e 132 0B 2 -3,-1.7 -3,-0.4 78,-0.3 80,-0.2 -0.998 94.0-104.8-128.8 126.1 11.0 5.0 15.8 54 68 A V - 0 0 12 78,-2.4 2,-0.1 -2,-0.4 -2,-0.1 -0.294 49.3-114.0 -52.1 120.5 11.4 2.7 12.7 55 69 A K - 0 0 107 -4,-0.1 16,-2.7 -6,-0.1 2,-0.5 -0.353 19.3-141.4 -66.6 139.8 8.7 4.0 10.3 56 70 A F E +D 70 0A 31 -8,-0.4 14,-0.2 -11,-0.3 3,-0.1 -0.917 20.7 176.0-102.4 121.8 5.7 1.9 9.4 57 71 A Y E - 0 0 112 12,-3.2 2,-0.3 -2,-0.5 13,-0.2 0.776 55.0 -69.9 -95.6 -34.5 4.6 2.3 5.7 58 72 A G E -D 69 0A 20 11,-1.4 11,-3.3 2,-0.0 -1,-0.4 -0.952 39.2-110.2 163.4-178.8 1.8 -0.4 5.5 59 73 A H E -D 68 0A 77 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.979 16.5-171.8-143.0 153.5 0.8 -4.0 5.6 60 74 A R E -D 67 0A 49 7,-1.9 7,-3.0 -2,-0.3 2,-0.6 -0.989 13.2-148.9-147.0 138.1 -0.6 -6.7 3.2 61 75 A R E -D 66 0A 64 -2,-0.3 2,-0.9 5,-0.2 5,-0.2 -0.935 10.3-175.3-114.6 107.8 -1.9 -10.2 3.7 62 76 A E E > -D 65 0A 68 3,-1.7 3,-1.2 -2,-0.6 2,-0.4 -0.795 65.9 -62.1-102.7 84.2 -1.4 -12.6 0.8 63 77 A G T 3 S- 0 0 75 -2,-0.9 0, 0.0 1,-0.2 0, 0.0 -0.621 117.3 -12.4 78.7-125.3 -3.2 -15.8 2.0 64 78 A N T 3 S+ 0 0 111 -2,-0.4 2,-0.4 -3,-0.1 -1,-0.2 0.663 121.1 89.1 -80.7 -19.7 -1.6 -17.2 5.2 65 79 A I E < - D 0 62A 30 -3,-1.2 -3,-1.7 -31,-0.0 2,-0.4 -0.684 64.0-156.1 -86.7 130.5 1.5 -15.0 4.8 66 80 A Q E - D 0 61A 44 -31,-2.5 -31,-2.7 -2,-0.4 2,-0.4 -0.908 5.3-158.0-108.4 131.7 1.5 -11.5 6.4 67 81 A Y E -CD 34 60A 78 -7,-3.0 -7,-1.9 -2,-0.4 2,-0.5 -0.926 4.7-165.8-113.8 134.7 3.8 -8.7 5.1 68 82 A L E -CD 33 59A 0 -35,-2.1 -35,-2.5 -2,-0.4 2,-0.7 -0.989 10.8-150.3-121.8 120.2 4.9 -5.5 7.0 69 83 A F E +CD 32 58A 50 -11,-3.3 -12,-3.2 -2,-0.5 -11,-1.4 -0.845 31.0 166.8 -95.2 112.0 6.5 -2.6 5.1 70 84 A L E -CD 31 56A 21 -39,-3.0 -39,-3.2 -2,-0.7 -14,-0.2 -0.886 41.6 -82.6-128.7 158.8 8.9 -0.8 7.3 71 85 A E E -C 30 0A 26 -16,-2.7 2,-0.5 -2,-0.3 -41,-0.2 -0.323 43.0-129.6 -59.0 130.4 11.7 1.8 7.2 72 86 A Y - 0 0 58 -43,-0.6 2,-0.7 -51,-0.1 -43,-0.1 -0.775 15.1-158.7 -87.3 127.2 15.1 0.3 6.2 73 87 A C > - 0 0 10 -2,-0.5 3,-1.6 1,-0.1 51,-0.3 -0.895 5.6-171.1-109.7 94.8 17.9 1.2 8.6 74 88 A S T 3 S+ 0 0 61 -2,-0.7 51,-0.2 1,-0.3 -1,-0.1 0.706 78.7 67.9 -63.0 -23.3 21.2 0.8 6.6 75 89 A G T 3 S- 0 0 20 49,-1.8 -1,-0.3 1,-0.2 50,-0.2 0.580 94.1-151.9 -72.9 -13.1 23.4 1.3 9.7 76 90 A G E < -F 124 0B 29 -3,-1.6 48,-2.3 48,-0.7 -1,-0.2 -0.299 40.8 -9.4 76.2-155.5 22.1 -1.9 11.2 77 91 A E E > -F 123 0B 69 46,-0.2 3,-1.0 1,-0.1 4,-0.3 -0.532 47.4-135.9 -83.2 144.1 21.9 -2.8 14.9 78 92 A L G > S+ 0 0 0 44,-3.0 3,-2.1 41,-0.8 4,-0.4 0.841 105.6 72.4 -57.7 -34.5 23.3 -0.7 17.8 79 93 A F G > S+ 0 0 94 40,-1.6 3,-1.2 43,-0.3 -1,-0.2 0.848 92.8 52.9 -47.3 -42.7 24.5 -4.1 19.0 80 94 A D G < S+ 0 0 118 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.559 101.5 59.9 -78.5 -4.6 27.1 -4.2 16.2 81 95 A R G < S+ 0 0 88 -3,-2.1 2,-0.6 -4,-0.3 -1,-0.2 0.445 86.7 91.1 -94.5 -7.4 28.5 -0.8 17.3 82 96 A I S < S- 0 0 22 -3,-1.2 6,-0.2 -4,-0.4 105,-0.1 -0.838 73.2-144.0 -93.5 120.8 29.4 -2.1 20.7 83 97 A E B >> -H 87 0C 111 4,-3.1 4,-2.7 -2,-0.6 3,-2.4 -0.745 33.4-102.7 -83.9 121.6 32.9 -3.5 21.0 84 98 A P T 34 S- 0 0 100 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.182 100.4 -3.3 -50.0 134.4 32.9 -6.6 23.3 85 99 A D T 34 S+ 0 0 102 105,-3.1 105,-0.2 1,-0.2 106,-0.1 0.404 135.5 60.3 58.7 11.1 34.3 -5.7 26.8 86 100 A I T <4 S- 0 0 99 -3,-2.4 2,-0.5 104,-0.2 104,-0.3 0.711 77.7-162.9-122.8 -53.3 35.1 -2.1 25.6 87 101 A G B < -H 83 0C 1 -4,-2.7 -4,-3.1 102,-0.3 101,-0.2 -0.898 36.5 -69.4 104.1-124.3 31.8 -0.4 24.5 88 102 A M - 0 0 23 99,-1.1 5,-0.1 -2,-0.5 -6,-0.1 -0.951 63.6 -58.2-160.4 166.8 32.1 2.7 22.4 89 103 A P >> - 0 0 80 0, 0.0 4,-2.0 0, 0.0 3,-0.7 -0.303 50.2-123.3 -58.6 136.2 33.3 6.3 22.7 90 104 A E H 3> S+ 0 0 45 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.849 109.7 55.3 -50.4 -40.9 31.4 8.1 25.5 91 105 A P H 3> S+ 0 0 39 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.882 109.1 48.2 -64.3 -34.8 30.1 11.0 23.1 92 106 A D H <> S+ 0 0 80 -3,-0.7 4,-2.6 2,-0.2 -2,-0.2 0.911 112.5 48.4 -66.5 -43.3 28.7 8.4 20.7 93 107 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.895 111.4 50.2 -64.0 -39.5 27.0 6.6 23.7 94 108 A Q H X S+ 0 0 17 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.920 111.3 47.9 -65.2 -44.2 25.6 9.9 25.0 95 109 A R H X S+ 0 0 89 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.917 114.3 46.2 -62.3 -46.1 24.2 10.8 21.5 96 110 A F H X S+ 0 0 6 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.884 112.5 51.5 -63.2 -38.0 22.6 7.4 21.1 97 111 A F H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.895 108.0 51.4 -67.4 -39.7 21.2 7.6 24.7 98 112 A H H X S+ 0 0 57 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.913 113.3 45.6 -59.0 -45.0 19.6 11.1 23.9 99 113 A Q H X S+ 0 0 28 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.897 111.2 52.2 -67.8 -37.6 18.0 9.6 20.8 100 114 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.943 109.8 49.2 -63.5 -45.6 16.8 6.5 22.7 101 115 A M H X S+ 0 0 0 -4,-2.7 4,-3.0 1,-0.2 5,-0.2 0.889 109.0 52.8 -60.5 -41.8 15.2 8.8 25.4 102 116 A A H X S+ 0 0 33 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.925 112.4 45.5 -59.2 -44.9 13.4 10.9 22.7 103 117 A G H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.918 115.7 44.9 -62.6 -48.5 11.9 7.7 21.2 104 118 A V H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 5,-0.3 0.887 110.8 53.9 -67.8 -39.9 10.9 6.2 24.6 105 119 A V H X S+ 0 0 54 -4,-3.0 4,-2.1 -5,-0.2 -1,-0.2 0.915 110.6 49.1 -57.1 -43.5 9.4 9.7 25.7 106 120 A Y H X S+ 0 0 48 -4,-1.9 4,-1.1 -5,-0.2 -2,-0.2 0.942 112.5 45.8 -61.5 -52.1 7.4 9.6 22.6 107 121 A L H ><>S+ 0 0 0 -4,-2.2 5,-2.8 1,-0.2 3,-0.9 0.934 114.2 47.1 -58.2 -50.9 6.1 6.0 23.1 108 122 A H H ><5S+ 0 0 7 -4,-2.9 3,-1.3 1,-0.2 -1,-0.2 0.871 107.1 59.9 -62.8 -32.7 5.2 6.6 26.8 109 123 A G H 3<5S+ 0 0 57 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.767 108.9 42.1 -64.9 -28.0 3.5 9.8 25.8 110 124 A I T <<5S- 0 0 61 -4,-1.1 -1,-0.3 -3,-0.9 -2,-0.2 0.265 124.9-104.8-103.1 11.9 1.0 7.9 23.5 111 125 A G T < 5S+ 0 0 0 -3,-1.3 30,-2.9 1,-0.2 31,-1.2 0.707 76.3 133.3 76.4 26.8 0.7 5.2 26.2 112 126 A I E < -I 140 0D 0 -5,-2.8 2,-0.4 28,-0.2 -1,-0.2 -0.905 38.2-162.1-111.2 135.0 2.8 2.5 24.5 113 127 A T E -I 139 0D 0 26,-2.7 26,-2.1 -2,-0.4 60,-0.1 -0.942 8.6-157.0-111.7 136.1 5.5 0.4 26.3 114 128 A H - 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0 0 115 -7,-3.3 24,-0.3 -2,-0.3 2,-0.2 -0.960 14.1-132.7-110.5 126.1 -3.1 -0.2 33.3 149 163 A L - 0 0 62 -2,-0.5 2,-0.2 22,-0.1 22,-0.2 -0.533 24.1-129.5 -75.3 145.1 -0.6 -2.1 35.5 150 164 A L B +K 170 0F 3 20,-3.0 20,-2.1 -2,-0.2 -1,-0.1 -0.628 32.8 168.2 -94.8 159.2 1.2 -4.9 33.7 151 165 A N + 0 0 102 -2,-0.2 -1,-0.1 18,-0.2 2,-0.1 0.444 43.6 109.0-137.8 -19.4 1.5 -8.6 34.8 152 166 A K - 0 0 61 1,-0.1 2,-0.8 0, 0.0 -2,-0.0 -0.376 69.8-122.9 -68.1 139.5 2.9 -10.5 31.7 153 167 A M + 0 0 119 -2,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.782 51.3 155.3 -79.4 103.9 6.5 -11.7 31.7 154 168 A X + 0 0 38 -2,-0.8 2,-0.3 2,-0.0 -39,-0.1 -0.978 25.0 37.7-136.0 150.4 7.9 -10.1 28.6 155 169 A G S S- 0 0 29 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.1 -0.833 86.7 -51.2 119.8-156.6 11.4 -9.1 27.5 156 170 A T >> - 0 0 33 -2,-0.3 3,-2.2 -39,-0.1 4,-0.8 -0.993 46.5-126.8-133.4 118.4 15.0 -10.4 27.6 157 171 A L G >4 S+ 0 0 80 -2,-0.4 3,-0.9 1,-0.3 -1,-0.1 0.734 104.7 51.9 -42.5 -49.9 16.4 -11.5 31.1 158 172 A P G 34 S+ 0 0 29 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.764 119.7 39.1 -63.4 -18.4 19.7 -9.4 31.2 159 173 A Y G <4 S+ 0 0 10 -3,-2.2 -2,-0.2 36,-0.1 23,-0.2 0.474 91.8 109.0-104.2 -9.5 17.6 -6.2 30.3 160 174 A V S << S- 0 0 9 -3,-0.9 -5,-0.1 -4,-0.8 16,-0.0 -0.441 71.7-114.9 -76.6 146.0 14.4 -6.9 32.5 161 175 A A >> - 0 0 0 -2,-0.1 3,-1.3 1,-0.1 4,-0.6 -0.486 24.9-117.8 -75.4 147.3 13.7 -4.8 35.6 162 176 A P H >> S+ 0 0 6 0, 0.0 4,-1.1 0, 0.0 3,-0.8 0.790 110.2 64.8 -61.0 -27.6 13.8 -6.7 38.9 163 177 A E H 3> S+ 0 0 6 1,-0.2 4,-3.1 71,-0.2 3,-0.1 0.796 92.1 63.9 -64.5 -28.8 10.0 -6.0 39.7 164 178 A L H <4 S+ 0 0 10 -3,-1.3 -1,-0.2 1,-0.2 6,-0.0 0.832 111.0 37.8 -62.6 -33.5 9.1 -8.1 36.6 165 179 A L H << S+ 0 0 59 -3,-0.8 -1,-0.2 -4,-0.6 -2,-0.2 0.621 126.5 36.0 -89.5 -19.1 10.6 -11.2 38.4 166 180 A K H < S+ 0 0 73 -4,-1.1 2,-0.3 1,-0.1 -2,-0.2 0.727 106.9 60.5-107.3 -29.2 9.4 -10.3 42.0 167 181 A R < - 0 0 176 -4,-3.1 -1,-0.1 -5,-0.1 3,-0.1 -0.836 62.0-142.8-113.7 146.1 6.0 -8.6 41.7 168 182 A R S S+ 0 0 89 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.885 94.3 22.3 -65.9 -41.4 2.6 -9.9 40.4 169 183 A E S S+ 0 0 115 -6,-0.0 2,-0.3 -18,-0.0 -18,-0.2 -0.947 71.2 171.3-129.7 150.5 1.8 -6.3 39.0 170 184 A F B -K 150 0F 11 -20,-2.1 -20,-3.0 -2,-0.3 2,-0.2 -0.992 37.6 -96.7-157.6 154.2 4.1 -3.4 38.0 171 185 A H > - 0 0 82 -2,-0.3 4,-0.5 -22,-0.2 -22,-0.1 -0.476 30.3-140.2 -69.8 138.3 4.1 -0.0 36.3 172 186 A A H >> S+ 0 0 0 -24,-0.3 4,-1.3 -2,-0.2 3,-0.8 0.909 90.1 59.8 -68.9 -47.6 5.1 -0.2 32.6 173 187 A E H 3> S+ 0 0 66 1,-0.2 4,-2.1 2,-0.2 3,-0.4 0.892 100.6 52.3 -58.4 -45.1 7.3 3.0 32.3 174 188 A P H 3> S+ 0 0 25 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.774 104.9 59.1 -62.9 -25.4 10.0 2.2 34.9 175 189 A V H S- 0 0 21 -2,-1.8 3,-1.5 1,-0.1 7,-0.3 -0.891 70.2-121.3-122.2 153.8 17.8 -11.4 41.1 199 213 A D T 3 S+ 0 0 107 -2,-0.3 6,-0.2 1,-0.3 -1,-0.1 0.777 114.4 63.4 -61.1 -27.6 19.3 -11.7 44.6 200 214 A S T 3 S+ 0 0 110 4,-0.1 2,-0.7 5,-0.0 -1,-0.3 0.715 86.0 86.7 -67.4 -24.9 20.6 -15.2 43.5 201 215 A C S <> S- 0 0 13 -3,-1.5 4,-2.0 1,-0.1 3,-0.5 -0.738 70.3-155.1 -84.7 113.5 22.8 -13.4 40.9 202 216 A Q H > S+ 0 0 117 -2,-0.7 4,-2.4 1,-0.2 -1,-0.1 0.849 92.7 54.2 -54.5 -43.8 26.1 -12.5 42.5 203 217 A E H > S+ 0 0 97 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.832 109.2 49.1 -63.2 -34.7 26.8 -9.6 40.1 204 218 A Y H > S+ 0 0 0 -3,-0.5 4,-2.2 -6,-0.3 -2,-0.2 0.924 111.1 48.6 -71.6 -43.4 23.4 -8.1 40.9 205 219 A S H X S+ 0 0 22 -4,-2.0 4,-1.7 -7,-0.3 -2,-0.2 0.892 109.4 54.0 -59.8 -42.1 24.0 -8.4 44.7 206 220 A D H <>S+ 0 0 25 -4,-2.4 5,-2.7 2,-0.2 -1,-0.2 0.868 108.1 49.8 -60.2 -40.9 27.4 -6.7 44.2 207 221 A W H ><5S+ 0 0 11 -4,-1.5 3,-1.9 3,-0.2 -2,-0.2 0.927 109.9 49.0 -65.5 -46.1 25.8 -3.8 42.4 208 222 A K H 3<5S+ 0 0 73 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.807 109.3 54.0 -64.2 -26.9 23.2 -3.3 45.2 209 223 A E T 3<5S- 0 0 122 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.275 118.2-118.7 -87.4 7.5 26.2 -3.4 47.7 210 224 A K T < 5 + 0 0 147 -3,-1.9 2,-2.0 1,-0.2 -3,-0.2 0.755 54.8 160.7 58.5 37.5 27.8 -0.6 45.5 211 225 A K > < + 0 0 59 -5,-2.7 3,-1.4 1,-0.2 -1,-0.2 -0.411 6.8 154.6 -83.9 64.2 30.9 -2.6 44.5 212 226 A T T 3 + 0 0 42 -2,-2.0 -1,-0.2 1,-0.3 -5,-0.1 0.456 56.8 79.0 -76.7 1.6 31.6 -0.2 41.5 213 227 A Y T 3 S+ 0 0 151 -3,-0.1 -1,-0.3 4,-0.1 2,-0.2 0.467 86.8 78.8 -84.1 -4.9 35.3 -1.2 41.7 214 228 A L S <> S- 0 0 58 -3,-1.4 4,-2.0 1,-0.1 3,-0.3 -0.603 92.6 -52.7 -96.9 164.1 34.2 -4.4 39.8 215 229 A N T 4 S+ 0 0 80 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.484 115.6 18.2 -72.8 144.8 33.4 -4.9 36.1 216 230 A P T >4 S+ 0 0 2 0, 0.0 3,-1.5 0, 0.0 -1,-0.3 -0.999 125.4 52.4 -86.2 -12.0 31.5 -3.4 34.2 217 231 A W G >4 S+ 0 0 7 -3,-0.3 3,-1.9 1,-0.3 -2,-0.2 0.798 99.0 63.1 -58.5 -37.2 31.2 -0.4 36.5 218 232 A K G 3< S+ 0 0 125 -4,-2.0 -1,-0.3 1,-0.3 -3,-0.1 0.749 99.8 56.5 -64.2 -20.0 35.0 0.2 36.9 219 233 A K G < S+ 0 0 74 -3,-1.5 2,-0.4 -5,-0.2 -1,-0.3 0.540 94.2 85.4 -82.8 -8.9 35.2 0.9 33.0 220 234 A I S < S- 0 0 13 -3,-1.9 -31,-0.1 -4,-0.2 -35,-0.0 -0.825 83.1-115.1-104.9 134.0 32.5 3.7 33.3 221 235 A D > - 0 0 75 -2,-0.4 4,-2.2 1,-0.1 5,-0.2 -0.209 30.2-111.3 -63.0 150.6 33.4 7.3 34.1 222 236 A S H > S+ 0 0 83 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.810 112.6 56.8 -54.0 -39.1 31.9 8.7 37.4 223 237 A A H > S+ 0 0 2 2,-0.2 4,-1.3 1,-0.2 27,-0.4 0.982 114.4 34.8 -64.5 -57.6 29.4 11.1 35.6 224 238 A P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 -2,-0.2 0.870 116.3 58.0 -65.2 -28.8 27.5 8.4 33.5 225 239 A L H X S+ 0 0 20 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.888 101.2 55.3 -66.7 -33.7 28.0 6.0 36.4 226 240 A A H X S+ 0 0 44 -4,-2.0 4,-0.7 -3,-0.3 -1,-0.2 0.861 108.7 48.7 -64.4 -35.7 26.1 8.5 38.7 227 241 A L H >X S+ 0 0 0 -4,-1.3 4,-1.9 2,-0.2 3,-1.2 0.934 108.9 51.9 -67.3 -46.1 23.2 8.4 36.2 228 242 A L H 3X S+ 0 0 0 -4,-2.3 4,-3.0 1,-0.3 -2,-0.2 0.872 103.3 59.2 -60.0 -33.2 23.3 4.5 36.1 229 243 A H H 3< S+ 0 0 62 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.770 109.7 44.2 -63.5 -28.0 23.1 4.6 40.0 230 244 A K H << S+ 0 0 82 -3,-1.2 10,-2.0 -4,-0.7 3,-0.4 0.775 118.4 42.1 -87.7 -29.3 19.8 6.5 39.6 231 245 A I H < S+ 0 0 0 -4,-1.9 2,-1.6 1,-0.2 -2,-0.2 0.904 107.1 57.7 -81.1 -48.8 18.4 4.2 36.8 232 246 A L S < S+ 0 0 5 -4,-3.0 2,-0.5 -5,-0.2 -1,-0.2 -0.320 73.5 140.2 -87.0 57.0 19.3 0.8 38.1 233 247 A V - 0 0 40 -2,-1.6 6,-0.2 -3,-0.4 -3,-0.1 -0.867 50.9-141.4 -99.2 124.9 17.4 1.3 41.4 234 248 A E S S+ 0 0 81 -2,-0.5 -71,-0.2 -72,-0.1 -1,-0.1 0.885 87.0 71.9 -57.6 -46.1 15.6 -1.9 42.5 235 249 A N S >> S- 0 0 89 1,-0.2 4,-1.1 -73,-0.1 3,-0.9 -0.643 71.9-157.0 -73.9 113.9 12.5 -0.2 43.8 236 250 A P T 34 S+ 0 0 32 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.767 92.0 58.3 -66.2 -23.5 10.7 1.1 40.6 237 251 A S T 34 S+ 0 0 105 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.765 111.7 41.5 -74.3 -24.0 8.8 3.8 42.6 238 252 A A T <4 S+ 0 0 66 -3,-0.9 -1,-0.2 2,-0.1 3,-0.1 0.573 92.5 111.0 -94.3 -16.1 12.3 5.2 43.7 239 253 A R S < S- 0 0 9 -4,-1.1 -8,-0.2 -6,-0.2 -9,-0.1 -0.321 81.1 -96.7 -62.6 143.8 13.8 4.8 40.2 240 254 A I - 0 0 21 -10,-2.0 2,-0.2 -13,-0.1 -1,-0.1 -0.260 37.1-135.9 -60.3 141.5 14.6 8.0 38.2 241 255 A T > - 0 0 71 -3,-0.1 4,-2.0 1,-0.1 3,-0.2 -0.575 24.9-106.0 -93.5 164.8 11.9 9.0 35.7 242 256 A I H > S+ 0 0 12 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.935 119.5 58.0 -64.2 -41.4 12.7 10.2 32.1 243 257 A P H 4 S+ 0 0 81 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.901 112.2 43.2 -53.1 -37.3 11.9 13.9 32.9 244 258 A D H >4 S+ 0 0 71 -3,-0.2 3,-1.0 2,-0.2 4,-0.4 0.818 107.2 58.6 -78.4 -29.9 14.6 13.7 35.7 245 259 A I H >< S+ 0 0 0 -4,-2.0 3,-1.7 1,-0.2 6,-0.2 0.921 102.2 56.4 -59.0 -42.1 17.0 11.7 33.4 246 260 A K T 3< S+ 0 0 91 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.640 106.6 50.2 -64.7 -14.8 16.8 14.8 31.1 247 261 A K T < S+ 0 0 148 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.433 85.7 122.0 -99.9 -4.4 18.0 17.0 34.1 248 262 A D <> - 0 0 5 -3,-1.7 4,-1.6 -4,-0.4 5,-0.1 -0.282 67.8-127.8 -65.4 145.1 21.0 14.6 34.9 249 263 A R T 4 S+ 0 0 160 2,-0.2 3,-0.3 1,-0.2 4,-0.2 0.922 108.5 42.0 -59.7 -52.3 24.5 16.1 34.8 250 264 A W T >4 S+ 0 0 0 -27,-0.4 3,-1.4 1,-0.2 -1,-0.2 0.899 110.1 58.5 -64.9 -40.4 26.1 13.6 32.4 251 265 A Y T 34 S+ 0 0 23 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.865 115.5 36.7 -53.5 -36.6 23.0 13.6 30.2 252 266 A N T 3< S+ 0 0 98 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.310 89.0 119.9-100.9 8.4 23.6 17.4 29.8 253 267 A K < - 0 0 75 -3,-1.4 2,-0.2 -4,-0.2 -3,-0.0 -0.608 68.6-121.5 -77.0 125.2 27.4 17.3 29.7 254 268 A P - 0 0 125 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 -0.478 39.7-177.4 -67.4 125.6 28.9 18.7 26.4 255 269 A L 0 0 49 -2,-0.2 0, 0.0 -164,-0.1 0, 0.0 -0.982 360.0 360.0-129.2 142.6 31.0 15.9 24.9 256 270 A K 0 0 245 -2,-0.4 -166,-0.1 0, 0.0 -164,-0.0 -0.991 360.0 360.0-146.3 360.0 33.2 15.8 21.8