==== 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 4FSU . 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 . 260 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13359.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 177 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 . 50 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 1.2 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 . 22 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 25.8 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 1 0 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 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 0 142 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 154.3 3.7 1.1 -13.9 2 5 A F > + 0 0 112 1,-0.1 3,-1.8 25,-0.0 25,-0.4 0.360 360.0 121.1 62.5 3.5 5.7 -1.4 -11.9 3 6 A V T 3 S+ 0 0 58 1,-0.3 25,-0.1 23,-0.1 -1,-0.1 0.646 72.4 56.6 -67.2 -15.6 6.1 1.1 -8.9 4 7 A E T 3 S+ 0 0 86 21,-0.1 2,-0.4 22,-0.0 -1,-0.3 0.389 87.2 101.7 -94.4 -0.4 4.4 -1.5 -6.7 5 8 A D < - 0 0 70 -3,-1.8 21,-2.4 2,-0.0 22,-0.4 -0.764 51.2-171.5 -94.8 130.5 7.0 -4.2 -7.5 6 9 A W E -A 25 0A 82 -2,-0.4 2,-0.5 19,-0.2 19,-0.2 -0.953 14.1-145.6-122.6 136.6 9.8 -5.0 -4.9 7 10 A D E -A 24 0A 91 17,-3.2 17,-2.8 -2,-0.4 2,-0.8 -0.898 14.0-138.7-103.1 127.8 12.9 -7.2 -5.3 8 11 A L E +A 23 0A 84 -2,-0.5 15,-0.2 15,-0.2 3,-0.1 -0.785 32.2 168.0 -84.4 105.0 14.1 -9.1 -2.2 9 12 A V E + 0 0 83 13,-2.5 2,-0.3 -2,-0.8 -1,-0.2 0.762 53.4 1.6 -97.2 -29.0 17.9 -8.7 -2.5 10 13 A Q E -A 22 0A 105 12,-1.0 12,-3.4 0, 0.0 2,-0.4 -0.983 66.9-105.2-161.6 151.7 19.3 -9.9 1.0 11 14 A T E +A 21 0A 96 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.624 29.7 178.4 -77.3 124.9 18.4 -11.4 4.4 12 15 A L E - 0 0 66 8,-3.1 2,-0.3 -2,-0.4 9,-0.2 0.817 61.7 -12.2 -95.5 -41.1 18.7 -8.7 7.1 13 16 A G E -A 20 0A 24 7,-1.7 7,-2.8 2,-0.0 2,-0.4 -0.982 51.7-136.7-158.8 164.6 17.6 -10.8 10.2 14 17 A E E +A 19 0A 99 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.991 28.8 162.9-129.6 134.9 16.1 -14.0 11.5 15 18 A G - 0 0 54 3,-3.1 -2,-0.0 -2,-0.4 5,-0.0 -0.789 53.2 -89.3-139.9-178.9 13.5 -14.4 14.3 16 19 A A S S+ 0 0 118 -2,-0.2 3,-0.1 1,-0.2 -1,-0.0 0.850 125.8 46.9 -63.3 -38.1 10.9 -16.8 15.9 17 20 A A S S- 0 0 52 1,-0.1 21,-1.2 20,-0.1 2,-0.2 0.914 126.3 -88.5 -70.4 -46.6 8.2 -15.4 13.5 18 21 A G E - B 0 37A 34 19,-0.2 -3,-3.1 20,-0.0 2,-0.3 -0.705 61.5 -34.3 175.6-121.2 10.3 -15.7 10.4 19 22 A E E -AB 14 36A 32 17,-1.3 17,-3.1 -5,-0.2 2,-0.4 -0.880 31.6-136.9-135.6 162.8 12.8 -13.4 8.5 20 23 A V E -AB 13 35A 43 -7,-2.8 -8,-3.1 -2,-0.3 -7,-1.7 -0.990 27.9-170.5-120.3 126.4 13.5 -9.8 7.7 21 24 A Q E -AB 11 34A 46 13,-2.4 13,-3.1 -2,-0.4 2,-0.6 -0.944 27.0-120.0-124.1 146.5 14.6 -9.0 4.1 22 25 A L E -AB 10 33A 13 -12,-3.4 -13,-2.5 -2,-0.3 -12,-1.0 -0.748 34.8-165.5 -81.6 117.9 16.0 -6.0 2.3 23 26 A A E -AB 8 32A 0 9,-3.4 9,-2.7 -2,-0.6 2,-0.4 -0.926 5.6-161.8-110.9 132.3 13.5 -5.1 -0.5 24 27 A V E -AB 7 31A 37 -17,-2.8 -17,-3.2 -2,-0.4 2,-0.2 -0.964 23.9-117.6-117.2 129.0 14.4 -2.7 -3.3 25 28 A N E > -A 6 0A 3 5,-2.4 4,-1.7 -2,-0.4 -19,-0.2 -0.505 15.7-138.6 -69.0 130.3 11.7 -1.0 -5.5 26 29 A R T 4 S+ 0 0 127 -21,-2.4 -23,-0.1 -24,-0.3 -1,-0.1 0.797 98.5 26.9 -55.3 -40.3 12.0 -2.0 -9.2 27 30 A V T 4 S+ 0 0 75 -22,-0.4 -1,-0.1 -25,-0.4 -24,-0.1 0.917 132.8 28.7 -92.8 -57.6 11.3 1.5 -10.5 28 31 A T T 4 S- 0 0 67 -25,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.607 87.8-134.5 -84.9 -17.9 12.4 4.0 -7.8 29 32 A E < + 0 0 157 -4,-1.7 -3,-0.1 1,-0.2 2,-0.1 0.584 47.5 160.9 67.7 15.5 15.3 1.8 -6.2 30 33 A E - 0 0 120 -6,-0.1 -5,-2.4 1,-0.1 2,-0.4 -0.443 33.7-135.4 -65.6 136.3 13.8 2.8 -2.7 31 34 A A E +B 24 0A 38 -7,-0.2 45,-0.6 -2,-0.1 2,-0.3 -0.859 30.4 166.1-101.4 130.9 15.0 0.4 0.0 32 35 A V E -BC 23 75A 10 -9,-2.7 -9,-3.4 -2,-0.4 2,-0.5 -0.945 34.0-120.7-135.5 158.0 12.6 -1.0 2.7 33 36 A A E -BC 22 74A 9 41,-3.3 41,-3.2 -2,-0.3 2,-0.6 -0.882 24.6-154.6-101.7 127.7 12.8 -3.9 5.2 34 37 A V E -BC 21 73A 3 -13,-3.1 -13,-2.4 -2,-0.5 2,-0.7 -0.932 2.6-153.4-109.1 120.4 10.2 -6.6 4.8 35 38 A K E -BC 20 72A 27 37,-2.8 37,-2.8 -2,-0.6 2,-0.7 -0.849 11.5-157.8 -93.8 112.7 9.2 -8.6 7.9 36 39 A I E -BC 19 71A 31 -17,-3.1 -17,-1.3 -2,-0.7 2,-0.5 -0.872 12.2-177.3 -98.3 110.5 7.9 -12.0 6.7 37 40 A V E BC 18 70A 22 33,-2.9 33,-3.3 -2,-0.7 -19,-0.2 -0.965 360.0 360.0-114.4 121.1 5.7 -13.7 9.3 38 41 A D 0 0 155 -21,-1.2 31,-0.2 -2,-0.5 33,-0.0 -0.447 360.0 360.0 -69.1 360.0 4.3 -17.2 8.6 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 0 123 0, 0.0 4,-0.9 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -42.5 -3.3 -12.2 17.7 41 51 A N H > + 0 0 74 2,-0.2 4,-1.4 3,-0.1 5,-0.0 0.852 360.0 40.0 -81.6 -40.3 0.5 -11.4 18.0 42 52 A I H > S+ 0 0 24 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.857 113.9 55.0 -75.3 -39.1 0.9 -10.1 14.3 43 53 A K H > S+ 0 0 57 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.845 110.6 44.9 -62.1 -40.5 -2.5 -8.2 14.4 44 54 A K H X S+ 0 0 88 -4,-0.9 4,-2.8 2,-0.2 -1,-0.2 0.884 110.7 54.3 -71.2 -41.8 -1.5 -6.3 17.6 45 55 A E H X S+ 0 0 16 -4,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.877 111.1 45.8 -58.2 -43.9 2.1 -5.5 16.1 46 56 A I H X S+ 0 0 7 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.918 113.5 48.9 -66.6 -47.5 0.4 -4.0 12.9 47 57 A C H X S+ 0 0 82 -4,-1.8 4,-0.5 2,-0.2 -2,-0.2 0.877 114.3 45.2 -62.1 -41.2 -2.1 -2.0 15.0 48 58 A I H >X S+ 0 0 5 -4,-2.8 3,-1.6 1,-0.2 4,-0.7 0.955 111.8 52.8 -68.3 -44.5 0.7 -0.6 17.3 49 59 A N H >< S+ 0 0 3 -4,-2.5 3,-0.7 1,-0.3 11,-0.3 0.812 102.2 59.3 -59.2 -34.3 2.9 0.1 14.2 50 60 A K H 3< S+ 0 0 128 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.671 102.0 55.5 -67.6 -19.6 0.0 2.2 12.6 51 61 A M H << S+ 0 0 90 -3,-1.6 2,-0.3 -4,-0.5 -1,-0.2 0.725 90.0 99.7 -81.2 -25.1 0.0 4.5 15.6 52 62 A L << + 0 0 20 -3,-0.7 8,-0.4 -4,-0.7 2,-0.2 -0.500 29.4 149.2 -81.7 130.9 3.8 5.4 15.3 53 63 A N + 0 0 124 -2,-0.3 2,-0.3 6,-0.1 5,-0.1 -0.678 28.8 122.3-157.4 88.5 5.2 8.5 13.8 54 64 A H > - 0 0 33 3,-0.4 3,-1.5 -2,-0.2 53,-0.0 -0.983 63.5-123.5-152.8 146.3 8.6 9.7 15.3 55 65 A E T 3 S+ 0 0 124 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.619 114.3 47.4 -65.1 -16.1 12.1 10.4 14.0 56 66 A N T 3 S+ 0 0 13 79,-0.1 80,-2.5 50,-0.1 2,-0.4 0.035 100.4 79.0-116.2 27.0 13.5 7.8 16.6 57 67 A V B < S-e 136 0B 2 -3,-1.5 -3,-0.4 78,-0.3 80,-0.2 -0.999 92.1-104.3-132.5 130.0 11.0 5.0 15.8 58 68 A V - 0 0 7 78,-2.8 -6,-0.1 -2,-0.4 -2,-0.1 -0.338 44.9-114.3 -57.3 125.8 11.3 2.7 12.7 59 69 A K - 0 0 100 -4,-0.1 16,-2.3 -2,-0.1 2,-0.5 -0.357 19.2-145.3 -66.4 142.2 8.7 3.8 10.1 60 70 A F E +D 74 0A 35 -8,-0.4 14,-0.2 -11,-0.3 3,-0.1 -0.958 18.7 176.6-109.3 122.4 5.8 1.5 9.2 61 71 A Y E - 0 0 122 12,-3.1 2,-0.3 -2,-0.5 13,-0.2 0.739 55.0 -71.2 -97.9 -30.9 4.8 1.8 5.5 62 72 A G E -D 73 0A 19 11,-1.2 11,-3.2 2,-0.0 -1,-0.4 -0.930 39.1-102.2 159.2 179.8 2.1 -0.9 5.4 63 73 A H E -D 72 0A 80 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.974 19.0-169.5-135.0 148.4 1.2 -4.6 5.5 64 74 A R E -D 71 0A 45 7,-2.1 7,-2.3 -2,-0.3 2,-0.6 -0.983 9.9-154.1-141.3 124.8 0.2 -7.2 2.9 65 75 A R E -D 70 0A 71 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.910 10.1-177.0-102.4 114.9 -1.2 -10.7 3.5 66 76 A E E > -D 69 0A 61 3,-2.2 2,-0.7 -2,-0.6 3,-0.6 -0.752 67.8 -55.1-112.8 77.9 -0.5 -13.1 0.7 67 77 A G T 3 S- 0 0 79 -2,-0.6 -2,-0.0 1,-0.2 0, 0.0 -0.827 120.0 -16.6 94.8-110.9 -2.3 -16.3 1.9 68 78 A N T 3 S+ 0 0 80 -2,-0.7 2,-0.5 2,-0.0 -1,-0.2 0.344 118.9 94.4-106.9 -0.0 -1.1 -17.4 5.3 69 79 A I E < - D 0 66A 55 -3,-0.6 -3,-2.2 -31,-0.2 2,-0.5 -0.844 62.4-152.2-101.3 127.5 2.1 -15.1 5.1 70 80 A Q E -CD 37 65A 49 -33,-3.3 -33,-2.9 -2,-0.5 2,-0.6 -0.860 5.7-160.4 -99.2 127.4 2.1 -11.6 6.6 71 81 A Y E -CD 36 64A 68 -7,-2.3 -7,-2.1 -2,-0.5 2,-0.6 -0.953 3.5-164.0-111.4 110.9 4.5 -9.0 4.9 72 82 A L E -CD 35 63A 0 -37,-2.8 -37,-2.8 -2,-0.6 2,-0.7 -0.881 9.7-148.6 -99.0 120.4 5.3 -6.0 7.1 73 83 A F E +CD 34 62A 47 -11,-3.2 -12,-3.1 -2,-0.6 -11,-1.2 -0.837 32.3 162.0 -93.7 109.2 6.8 -3.1 5.2 74 84 A L E -CD 33 60A 21 -41,-3.2 -41,-3.3 -2,-0.7 -14,-0.2 -0.838 41.9 -72.0-128.1 165.3 9.2 -1.2 7.5 75 85 A E E -C 32 0A 18 -16,-2.3 2,-0.5 -2,-0.3 -43,-0.2 -0.238 38.0-135.9 -58.1 133.8 12.1 1.3 7.3 76 86 A Y - 0 0 66 -45,-0.6 2,-0.6 -53,-0.1 -45,-0.1 -0.842 15.2-159.5 -90.1 126.9 15.4 0.1 6.1 77 87 A C > - 0 0 11 -2,-0.5 3,-1.9 52,-0.1 51,-0.3 -0.916 4.9-166.2-115.3 98.5 18.2 1.5 8.4 78 88 A S T 3 S+ 0 0 66 -2,-0.6 51,-0.2 1,-0.3 -1,-0.1 0.657 83.5 66.9 -62.1 -19.5 21.5 1.4 6.4 79 89 A G T 3 S- 0 0 19 49,-2.1 -1,-0.3 1,-0.2 50,-0.2 0.578 96.0-151.4 -76.8 -11.6 23.6 1.9 9.6 80 90 A G E < -F 128 0B 31 -3,-1.9 48,-2.3 48,-0.7 2,-0.3 -0.341 39.9 -13.2 76.7-153.7 22.5 -1.5 10.9 81 91 A E E > -F 127 0B 66 46,-0.2 3,-1.3 1,-0.1 46,-0.2 -0.628 48.6-133.7 -87.0 141.9 22.1 -2.6 14.5 82 92 A L G > S+ 0 0 0 44,-3.1 3,-2.2 41,-0.7 4,-0.4 0.829 105.5 73.2 -56.5 -33.4 23.4 -0.6 17.6 83 93 A F G > S+ 0 0 98 40,-1.3 3,-1.2 43,-0.3 -1,-0.3 0.850 91.2 54.4 -48.7 -41.4 24.7 -4.0 18.7 84 94 A D G < S+ 0 0 124 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.479 101.1 59.2 -80.0 1.0 27.5 -3.8 16.0 85 95 A R G < S+ 0 0 87 -3,-2.2 2,-0.6 -4,-0.2 -1,-0.2 0.438 87.2 88.6 -99.2 -10.4 28.7 -0.4 17.3 86 96 A I S < S- 0 0 23 -3,-1.2 6,-0.2 -4,-0.4 105,-0.1 -0.855 72.4-148.0 -93.0 114.8 29.5 -2.0 20.7 87 97 A E B >> -H 91 0C 116 4,-2.7 4,-2.6 -2,-0.6 3,-2.3 -0.764 33.8-101.5 -83.2 123.3 33.0 -3.4 20.8 88 98 A P T 34 S- 0 0 91 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.170 101.2 -2.5 -49.7 132.8 33.0 -6.4 23.2 89 99 A D T 34 S+ 0 0 104 105,-3.2 105,-0.2 1,-0.2 106,-0.1 0.403 134.8 60.2 62.1 8.2 34.5 -5.6 26.6 90 100 A I T <4 S- 0 0 118 -3,-2.3 2,-0.5 104,-0.2 104,-0.3 0.708 77.0-164.9-121.8 -53.7 35.2 -2.0 25.4 91 101 A G B < -H 87 0C 2 -4,-2.6 -4,-2.7 102,-0.3 101,-0.2 -0.871 37.5 -66.9 101.1-124.2 31.9 -0.3 24.4 92 102 A M - 0 0 23 99,-1.3 5,-0.1 -2,-0.5 -6,-0.1 -0.951 63.3 -60.0-157.0 167.6 32.2 2.9 22.3 93 103 A P >> - 0 0 71 0, 0.0 4,-1.9 0, 0.0 3,-0.7 -0.321 50.7-123.1 -58.2 136.8 33.5 6.5 22.7 94 104 A E H 3> S+ 0 0 46 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.841 109.9 55.5 -51.3 -42.1 31.5 8.2 25.5 95 105 A P H 3> S+ 0 0 29 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.873 108.4 49.1 -62.1 -36.3 30.2 11.1 23.2 96 106 A D H <> S+ 0 0 73 -3,-0.7 4,-2.4 2,-0.2 -2,-0.2 0.910 112.1 48.1 -64.6 -45.2 28.8 8.5 20.7 97 107 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.864 110.9 51.2 -62.9 -37.9 27.0 6.7 23.6 98 108 A Q H X S+ 0 0 15 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.940 110.9 47.5 -66.3 -45.2 25.6 10.0 25.0 99 109 A R H X S+ 0 0 90 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.915 114.7 46.2 -60.9 -46.4 24.2 11.0 21.5 100 110 A F H X S+ 0 0 8 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.847 112.3 51.6 -63.7 -36.5 22.6 7.5 21.1 101 111 A F H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.888 108.1 51.2 -68.5 -38.6 21.2 7.7 24.7 102 112 A H H X S+ 0 0 59 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.921 113.5 45.5 -59.4 -47.3 19.7 11.2 23.9 103 113 A Q H X S+ 0 0 25 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.863 111.2 52.1 -65.6 -38.7 18.0 9.7 20.8 104 114 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.941 110.3 48.9 -64.4 -44.9 16.8 6.5 22.7 105 115 A M H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 -2,-0.2 0.890 109.3 52.2 -60.8 -43.3 15.2 8.8 25.4 106 116 A A H X S+ 0 0 33 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.937 112.8 46.0 -59.5 -43.9 13.5 10.9 22.7 107 117 A G H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.898 114.5 45.7 -62.3 -46.3 12.0 7.7 21.2 108 118 A V H X S+ 0 0 1 -4,-2.4 4,-2.9 2,-0.2 5,-0.3 0.885 110.8 53.5 -68.1 -41.9 10.9 6.2 24.6 109 119 A V H X S+ 0 0 54 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.908 110.4 49.5 -56.1 -43.9 9.4 9.6 25.7 110 120 A Y H X S+ 0 0 46 -4,-2.0 4,-1.3 -5,-0.2 -2,-0.2 0.953 113.1 44.4 -61.5 -52.7 7.4 9.5 22.4 111 121 A L H <>S+ 0 0 1 -4,-2.2 5,-3.2 1,-0.2 3,-0.5 0.914 115.5 46.8 -58.2 -49.1 6.1 5.9 22.9 112 122 A H H ><5S+ 0 0 7 -4,-2.9 3,-1.4 3,-0.2 -1,-0.2 0.881 108.2 58.2 -64.0 -36.5 5.3 6.5 26.6 113 123 A G H 3<5S+ 0 0 57 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.784 108.9 43.3 -63.2 -31.3 3.5 9.7 25.7 114 124 A I T 3<5S- 0 0 60 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.310 125.2-105.4 -96.8 8.6 1.1 7.9 23.3 115 125 A G T < 5S+ 0 0 1 -3,-1.4 30,-2.6 1,-0.2 31,-1.2 0.705 76.1 134.2 78.7 24.9 0.7 5.1 26.0 116 126 A I E < -I 144 0D 0 -5,-3.2 2,-0.4 28,-0.2 -1,-0.2 -0.909 37.7-163.2-108.8 133.6 2.9 2.4 24.3 117 127 A T E -I 143 0D 0 26,-2.5 26,-1.9 -2,-0.4 60,-0.1 -0.945 8.1-157.6-112.3 131.7 5.5 0.3 26.2 118 128 A H - 0 0 2 -2,-0.4 23,-0.2 24,-0.2 -1,-0.1 0.926 14.4-167.3 -71.9 -47.7 8.1 -1.5 23.9 119 129 A R S S+ 0 0 25 57,-0.1 41,-0.1 23,-0.1 -1,-0.1 0.440 71.2 61.2 71.2 6.3 9.0 -4.2 26.6 120 130 A D + 0 0 21 39,-0.1 2,-0.3 18,-0.1 5,-0.1 -0.080 61.5 163.5-152.0 44.9 12.2 -5.5 24.8 121 131 A I + 0 0 1 42,-0.1 39,-0.2 3,-0.1 66,-0.1 -0.540 20.1 134.4 -68.7 124.2 14.6 -2.6 24.5 122 132 A K S > S- 0 0 38 -2,-0.3 3,-1.8 64,-0.1 4,-0.2 -0.940 70.2 -96.6-164.6 158.7 18.1 -4.0 23.6 123 133 A P G > S+ 0 0 1 0, 0.0 -40,-1.3 0, 0.0 3,-1.0 0.769 121.3 63.0 -61.3 -22.6 20.9 -3.1 21.1 124 134 A E G 3 S+ 0 0 61 1,-0.2 -3,-0.1 -42,-0.2 -40,-0.0 0.754 107.0 45.2 -65.9 -26.5 19.5 -5.8 18.7 125 135 A N G < S+ 0 0 15 -3,-1.8 12,-2.6 -5,-0.1 2,-0.6 0.243 95.7 86.9-102.5 9.3 16.3 -3.7 18.5 126 136 A L E < - G 0 136B 0 -3,-1.0 -44,-3.1 10,-0.2 -43,-0.3 -0.961 63.1-170.3-115.6 111.1 18.0 -0.3 18.1 127 137 A L E -FG 81 135B 34 8,-2.9 8,-2.8 -2,-0.6 2,-0.4 -0.653 13.9-138.3-105.5 161.1 18.7 0.5 14.5 128 138 A L E -FG 80 134B 0 -48,-2.3 -49,-2.1 -51,-0.3 -48,-0.7 -0.980 11.3-150.0-123.4 128.3 20.8 3.2 12.8 129 139 A D > - 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0 0 116 -7,-3.2 24,-0.3 -2,-0.3 2,-0.2 -0.935 15.8-127.5-112.7 135.7 -3.1 -0.3 33.4 153 163 A L - 0 0 67 -2,-0.4 2,-0.2 22,-0.1 22,-0.2 -0.503 24.3-131.2 -75.4 145.1 -0.6 -2.3 35.4 154 164 A L B +K 174 0F 5 20,-2.9 20,-2.2 -2,-0.2 -1,-0.1 -0.668 31.1 168.3 -95.7 160.1 1.2 -5.1 33.5 155 165 A N + 0 0 105 -2,-0.2 2,-0.2 18,-0.2 -1,-0.1 0.397 41.6 113.2-142.3 -13.0 1.7 -8.7 34.7 156 166 A K - 0 0 124 1,-0.1 2,-0.7 0, 0.0 -2,-0.0 -0.496 64.9-127.3 -74.3 134.6 3.0 -10.6 31.6 157 167 A M + 0 0 113 -2,-0.2 2,-0.3 12,-0.0 -1,-0.1 -0.744 52.5 135.7 -78.8 107.9 6.6 -11.9 31.6 158 168 A C + 0 0 21 -2,-0.7 2,-0.3 2,-0.0 -39,-0.1 -0.982 19.9 58.8-156.3 165.6 8.4 -10.6 28.6 159 169 A G S S- 0 0 27 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.1 -0.869 87.8 -53.4 117.1-150.1 11.6 -9.1 27.3 160 170 A T >> - 0 0 35 -2,-0.3 3,-2.4 -39,-0.2 4,-0.8 -0.993 47.3-124.4-133.9 119.4 15.2 -10.6 27.5 161 171 A L G >4 S+ 0 0 85 -2,-0.4 3,-0.9 1,-0.3 -1,-0.1 0.721 106.8 51.6 -38.6 -52.2 16.5 -11.6 30.9 162 172 A P G 34 S+ 0 0 29 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.776 119.2 39.6 -62.3 -20.9 19.8 -9.5 31.0 163 173 A Y G <4 S+ 0 0 14 -3,-2.4 -2,-0.2 36,-0.1 23,-0.2 0.461 91.8 108.5-101.3 -8.9 17.7 -6.4 30.1 164 174 A V S << S- 0 0 8 -3,-0.9 -5,-0.1 -4,-0.8 16,-0.1 -0.487 72.0-114.1 -77.1 149.2 14.5 -7.0 32.3 165 175 A A >> - 0 0 0 -2,-0.2 3,-1.2 1,-0.1 4,-0.6 -0.417 24.7-118.8 -74.4 148.0 13.8 -5.0 35.4 166 176 A P H >> S+ 0 0 6 0, 0.0 4,-1.3 0, 0.0 3,-0.8 0.782 109.3 67.2 -62.2 -26.5 13.9 -6.9 38.8 167 177 A E H 3> S+ 0 0 5 1,-0.2 4,-3.2 71,-0.2 72,-0.0 0.807 92.1 62.7 -63.0 -28.2 10.1 -6.2 39.5 168 178 A L H <4 S+ 0 0 11 -3,-1.2 -1,-0.2 1,-0.2 6,-0.0 0.830 110.8 37.9 -63.7 -35.0 9.2 -8.4 36.5 169 179 A L H << S+ 0 0 61 -3,-0.8 -1,-0.2 -4,-0.6 -2,-0.2 0.665 127.7 34.5 -88.6 -20.0 10.8 -11.4 38.3 170 180 A K H < S+ 0 0 74 -4,-1.3 2,-0.3 1,-0.1 -2,-0.2 0.737 108.0 59.6-107.1 -29.8 9.6 -10.4 41.9 171 181 A R < - 0 0 173 -4,-3.2 -1,-0.1 -5,-0.2 3,-0.1 -0.821 61.6-143.7-111.1 148.0 6.2 -8.8 41.6 172 182 A R S S+ 0 0 89 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.886 93.0 23.4 -69.7 -41.5 2.8 -10.1 40.3 173 183 A E S S+ 0 0 111 -6,-0.0 2,-0.3 -18,-0.0 -18,-0.2 -0.941 71.1 171.0-127.4 150.8 2.0 -6.6 38.9 174 184 A F B -K 154 0F 13 -20,-2.2 -20,-2.9 -2,-0.3 2,-0.1 -0.995 37.3 -97.4-158.2 153.9 4.1 -3.6 37.8 175 185 A H > - 0 0 82 -2,-0.3 4,-0.6 -22,-0.2 -22,-0.1 -0.460 30.5-139.6 -69.8 141.9 4.1 -0.2 36.1 176 186 A A H >> S+ 0 0 0 -24,-0.3 4,-1.3 -2,-0.1 3,-0.6 0.897 90.9 59.6 -72.8 -46.0 5.2 -0.3 32.4 177 187 A E H 3> S+ 0 0 63 1,-0.2 4,-1.9 2,-0.2 3,-0.4 0.903 100.5 52.5 -58.8 -44.5 7.3 2.9 32.2 178 188 A P H 3> S+ 0 0 26 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.795 105.4 58.8 -63.6 -25.4 10.0 2.0 34.9 179 189 A V H S- 0 0 23 -2,-1.8 3,-1.8 1,-0.1 6,-0.3 -0.921 74.0-115.9-133.1 157.2 18.0 -11.4 41.0 203 213 A D T 3 S+ 0 0 73 -2,-0.3 6,-0.2 1,-0.3 -1,-0.1 0.807 115.4 63.0 -55.5 -34.4 19.6 -11.9 44.5 204 214 A S T 3 S+ 0 0 107 4,-0.1 2,-0.6 5,-0.0 -1,-0.3 0.640 86.9 86.6 -65.2 -19.9 20.8 -15.4 43.3 205 215 A C <> - 0 0 12 -3,-1.8 4,-2.1 1,-0.2 3,-0.2 -0.809 68.6-157.1 -89.6 113.4 23.0 -13.5 40.7 206 216 A Q H > S+ 0 0 116 -2,-0.6 4,-2.5 1,-0.2 -1,-0.2 0.872 92.6 53.6 -57.6 -43.6 26.3 -12.5 42.3 207 217 A E H > S+ 0 0 98 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.859 110.3 48.0 -62.8 -35.9 27.0 -9.6 39.8 208 218 A Y H > S+ 0 0 0 -6,-0.3 4,-1.9 -8,-0.2 -2,-0.2 0.901 111.5 49.3 -72.0 -39.1 23.5 -8.2 40.7 209 219 A S H X S+ 0 0 21 -4,-2.1 4,-1.6 -7,-0.3 -2,-0.2 0.882 108.2 54.6 -64.1 -40.7 24.2 -8.5 44.5 210 220 A D H <>S+ 0 0 26 -4,-2.5 5,-2.7 1,-0.2 -1,-0.2 0.863 108.2 49.3 -58.7 -42.0 27.6 -6.8 44.0 211 221 A W H ><5S+ 0 0 11 -4,-1.4 3,-1.9 3,-0.2 -1,-0.2 0.901 109.0 50.8 -66.0 -45.2 25.9 -3.8 42.3 212 222 A K H 3<5S+ 0 0 88 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.817 109.6 52.0 -64.4 -26.5 23.3 -3.5 45.2 213 223 A E T 3<5S- 0 0 122 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.289 118.2-119.6 -88.4 6.7 26.3 -3.6 47.6 214 224 A K T < 5 + 0 0 144 -3,-1.9 2,-2.1 1,-0.2 -3,-0.2 0.747 53.5 161.6 58.6 37.5 27.8 -0.7 45.4 215 225 A K > < + 0 0 54 -5,-2.7 3,-1.5 1,-0.2 -1,-0.2 -0.415 6.5 155.3 -83.4 65.3 31.0 -2.6 44.4 216 226 A T T 3 + 0 0 43 -2,-2.1 -1,-0.2 1,-0.3 -5,-0.1 0.488 56.2 80.5 -77.1 0.3 31.7 -0.3 41.5 217 227 A Y T 3 S+ 0 0 163 -3,-0.1 -1,-0.3 4,-0.1 2,-0.2 0.531 87.0 78.0 -79.3 -7.8 35.5 -1.1 41.6 218 228 A L S <> S- 0 0 67 -3,-1.5 4,-1.7 1,-0.1 3,-0.3 -0.593 92.0 -54.0 -96.8 163.4 34.4 -4.3 39.7 219 229 A N T 4 S+ 0 0 96 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.466 114.6 19.0 -72.6 145.7 33.6 -4.7 36.0 220 230 A P T >4 S+ 0 0 2 0, 0.0 3,-1.5 0, 0.0 -1,-0.3 -0.997 126.9 51.5 -82.4 -12.0 31.6 -3.4 34.1 221 231 A W G >4 S+ 0 0 7 -3,-0.3 3,-1.5 1,-0.3 -2,-0.2 0.767 99.9 62.7 -59.0 -34.6 31.4 -0.3 36.4 222 232 A K G 3< S+ 0 0 68 -4,-1.7 -1,-0.3 1,-0.3 -3,-0.1 0.755 100.8 54.9 -67.1 -21.4 35.2 0.2 36.8 223 233 A K G < S+ 0 0 72 -3,-1.5 2,-0.4 -5,-0.2 -1,-0.3 0.486 94.7 86.7 -82.5 -10.0 35.3 1.0 33.0 224 234 A I S < S- 0 0 13 -3,-1.5 -31,-0.1 -4,-0.2 -35,-0.0 -0.846 82.1-117.4-103.3 132.3 32.6 3.7 33.3 225 235 A D > - 0 0 76 -2,-0.4 4,-2.3 1,-0.1 5,-0.2 -0.244 29.7-110.7 -62.6 151.5 33.4 7.4 34.1 226 236 A S H > S+ 0 0 91 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.774 112.6 56.2 -55.3 -38.8 31.9 8.8 37.4 227 237 A A H > S+ 0 0 21 2,-0.2 4,-1.2 1,-0.2 27,-0.4 0.980 114.6 35.6 -67.5 -53.7 29.4 11.2 35.6 228 238 A P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 -2,-0.2 0.876 116.4 57.4 -66.9 -29.4 27.6 8.5 33.5 229 239 A L H X S+ 0 0 20 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.862 100.9 55.4 -65.5 -34.0 28.0 6.0 36.4 230 240 A A H X S+ 0 0 50 -4,-1.9 4,-0.6 -3,-0.3 -1,-0.2 0.845 109.2 48.4 -67.3 -31.2 26.1 8.5 38.7 231 241 A L H >X S+ 0 0 0 -4,-1.2 4,-1.9 2,-0.2 3,-1.2 0.938 109.0 51.7 -70.6 -47.5 23.2 8.3 36.1 232 242 A L H 3X S+ 0 0 0 -4,-2.3 4,-3.0 1,-0.3 -2,-0.2 0.872 103.7 59.2 -58.0 -34.6 23.4 4.5 36.1 233 243 A H H 3< S+ 0 0 58 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.780 109.7 43.7 -62.8 -29.2 23.1 4.5 39.9 234 244 A K H << S+ 0 0 82 -3,-1.2 10,-1.9 -4,-0.6 3,-0.4 0.784 118.5 42.8 -86.9 -29.2 19.8 6.4 39.5 235 245 A I H < S+ 0 0 0 -4,-1.9 2,-1.6 1,-0.2 -2,-0.2 0.927 107.3 56.9 -80.5 -49.8 18.5 4.1 36.7 236 246 A L S < S+ 0 0 5 -4,-3.0 2,-0.5 -5,-0.2 -1,-0.2 -0.306 74.1 139.8 -86.6 55.8 19.5 0.7 38.0 237 247 A V - 0 0 42 -2,-1.6 6,-0.2 -3,-0.4 5,-0.1 -0.862 51.1-141.1 -98.2 124.7 17.5 1.1 41.3 238 248 A E S S+ 0 0 87 -2,-0.5 -71,-0.2 -72,-0.1 -1,-0.1 0.881 87.0 71.5 -58.3 -44.9 15.7 -2.1 42.4 239 249 A N S >> S- 0 0 88 1,-0.2 4,-1.1 -73,-0.1 3,-1.0 -0.659 72.5-156.0 -74.8 114.3 12.6 -0.4 43.7 240 250 A P T 34 S+ 0 0 32 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.701 91.9 59.9 -66.5 -18.2 10.7 0.8 40.5 241 251 A S T 34 S+ 0 0 103 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.738 111.1 39.5 -78.6 -23.0 8.9 3.6 42.6 242 252 A A T <4 S+ 0 0 67 -3,-1.0 -1,-0.2 2,-0.1 3,-0.1 0.567 92.4 111.6 -98.4 -14.2 12.3 5.1 43.6 243 253 A R S < S- 0 0 9 -4,-1.1 -8,-0.2 -6,-0.2 -9,-0.1 -0.291 81.1 -98.3 -60.5 143.0 13.9 4.6 40.1 244 254 A I - 0 0 21 -10,-1.9 2,-0.2 -13,-0.1 -1,-0.1 -0.295 36.4-136.3 -63.4 146.0 14.6 7.8 38.2 245 255 A T > - 0 0 72 -3,-0.1 4,-1.9 1,-0.1 3,-0.3 -0.585 26.0-103.9 -97.5 167.9 11.9 8.9 35.6 246 256 A I H > S+ 0 0 13 2,-0.2 4,-2.2 1,-0.2 3,-0.2 0.935 119.2 58.0 -64.7 -42.6 12.7 10.2 32.1 247 257 A P H 4 S+ 0 0 85 0, 0.0 -1,-0.2 0, 0.0 4,-0.2 0.870 112.3 43.3 -53.8 -35.3 11.9 13.9 33.0 248 258 A D H >4 S+ 0 0 75 -3,-0.3 3,-1.0 2,-0.2 4,-0.3 0.813 107.3 58.4 -79.1 -29.0 14.6 13.6 35.8 249 259 A I H >< S+ 0 0 0 -4,-1.9 3,-1.5 1,-0.2 6,-0.2 0.897 101.6 57.3 -62.4 -38.0 17.1 11.7 33.4 250 260 A K T 3< S+ 0 0 89 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.626 106.9 49.0 -68.1 -13.3 16.8 14.9 31.1 251 261 A K T < S+ 0 0 157 -3,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.405 85.8 122.4-100.5 -6.9 18.0 17.0 34.2 252 262 A D <> - 0 0 6 -3,-1.5 4,-1.5 -4,-0.3 5,-0.1 -0.287 68.4-126.5 -63.4 145.5 21.0 14.6 34.9 253 263 A R T 4 S+ 0 0 210 2,-0.2 3,-0.3 1,-0.2 4,-0.2 0.918 108.7 42.2 -59.8 -50.9 24.5 16.2 35.0 254 264 A W T >4 S+ 0 0 0 -27,-0.4 3,-1.7 1,-0.2 -1,-0.2 0.909 108.9 59.8 -65.5 -40.2 26.1 13.7 32.4 255 265 A Y T 34 S+ 0 0 24 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.851 114.2 37.4 -52.9 -37.0 23.0 13.8 30.2 256 266 A N T 3< S+ 0 0 101 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.286 89.7 120.4 -99.8 8.8 23.5 17.6 29.8 257 267 A K < - 0 0 85 -3,-1.7 2,-0.3 -4,-0.2 -3,-0.0 -0.610 68.1-122.8 -78.2 125.0 27.4 17.4 29.7 258 268 A P - 0 0 124 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 -0.520 38.7-176.6 -69.8 123.2 28.8 18.8 26.4 259 269 A L + 0 0 50 -2,-0.3 2,-0.3 -164,-0.1 -2,-0.0 -0.990 15.8 168.6-129.1 139.4 31.0 16.0 24.9 260 270 A K 0 0 206 -2,-0.4 -166,-0.1 0, 0.0 -164,-0.0 -0.976 360.0 360.0-149.7 129.9 33.2 15.9 21.7 261 271 A K 0 0 118 -2,-0.3 -2,-0.0 -168,-0.1 0, 0.0 -0.215 360.0 360.0 -67.3 360.0 35.7 13.2 20.7