==== 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 4FSR . 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 . 269 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14210.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 69.1 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 . 50 18.6 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 . 26 9.7 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 24.5 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 2 0 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 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 3 A V > 0 0 150 0, 0.0 3,-0.8 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 108.3 3.2 4.8 -13.5 2 4 A P T 3 + 0 0 93 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.214 360.0 11.0 -68.2 157.1 3.7 1.1 -14.1 3 5 A F T > S+ 0 0 115 1,-0.1 3,-2.0 2,-0.1 23,-0.3 0.324 82.2 125.4 62.2 2.2 5.7 -1.4 -11.9 4 6 A V T < S+ 0 0 71 -3,-0.8 24,-0.2 1,-0.3 -1,-0.1 0.688 71.2 55.6 -60.0 -21.8 6.0 1.2 -9.0 5 7 A E T 3 S+ 0 0 77 20,-0.1 2,-0.5 21,-0.1 -1,-0.3 0.363 85.1 105.1 -93.9 3.0 4.5 -1.4 -6.6 6 8 A D < - 0 0 70 -3,-2.0 20,-2.9 2,-0.0 2,-0.4 -0.793 47.9-175.4 -95.4 123.9 7.1 -4.1 -7.4 7 9 A W E -A 25 0A 75 -2,-0.5 2,-0.5 18,-0.2 18,-0.2 -0.937 16.1-142.2-117.9 137.3 9.8 -4.8 -4.8 8 10 A D E -A 24 0A 89 16,-2.9 16,-2.2 -2,-0.4 2,-1.4 -0.888 16.0-132.0-103.7 127.7 12.8 -7.2 -5.2 9 11 A L E +A 23 0A 97 -2,-0.5 14,-0.2 14,-0.2 3,-0.1 -0.647 35.5 172.3 -80.6 91.3 14.0 -9.2 -2.1 10 12 A V E - 0 0 82 12,-1.6 2,-0.3 -2,-1.4 -1,-0.2 0.859 53.2 -17.1 -70.1 -50.4 17.7 -8.3 -2.5 11 13 A Q E -A 22 0A 108 11,-0.9 11,-3.3 0, 0.0 2,-0.3 -0.987 67.3 -91.2-161.0 162.0 19.2 -9.8 0.9 12 14 A T E +A 21 0A 84 -2,-0.3 9,-0.2 9,-0.2 3,-0.1 -0.633 29.6 176.8 -80.2 130.9 18.4 -11.2 4.4 13 15 A L E - 0 0 65 7,-3.2 2,-0.3 1,-0.4 8,-0.2 0.675 62.9 -26.5-104.4 -26.1 18.6 -8.6 7.2 14 16 A G E -A 20 0A 28 6,-1.4 6,-2.5 0, 0.0 -1,-0.4 -0.975 51.5-135.4-176.1 173.1 17.5 -10.8 10.2 15 17 A E E A 19 0A 94 -2,-0.3 4,-0.2 4,-0.3 0, 0.0 -0.489 360.0 360.0-128.6-167.6 15.6 -13.9 11.5 16 18 A G 0 0 99 2,-0.6 3,-0.2 -2,-0.2 -1,-0.1 0.352 360.0 360.0 149.3 360.0 13.3 -14.9 14.3 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 66 0, 0.0 -2,-0.6 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0-132.0 10.2 -15.5 10.5 19 22 A E E -AB 15 36A 81 17,-1.5 17,-3.3 -4,-0.2 2,-0.5 -0.965 360.0-136.6-142.7 155.5 12.7 -13.3 8.5 20 23 A V E -AB 14 35A 40 -6,-2.5 -7,-3.2 -2,-0.3 -6,-1.4 -0.967 26.3-167.9-113.2 124.8 13.4 -9.6 7.6 21 24 A Q E -AB 12 34A 18 13,-3.1 13,-3.4 -2,-0.5 2,-0.5 -0.933 25.1-122.9-116.6 143.6 14.4 -8.9 4.0 22 25 A L E -AB 11 33A 12 -11,-3.3 -12,-1.6 -2,-0.4 -11,-0.9 -0.725 34.0-162.1 -79.3 123.3 15.9 -5.8 2.3 23 26 A A E -AB 9 32A 0 9,-3.4 9,-2.3 -2,-0.5 2,-0.5 -0.962 6.0-162.6-113.9 128.1 13.4 -4.9 -0.5 24 27 A V E -AB 8 31A 30 -16,-2.2 -16,-2.9 -2,-0.4 7,-0.2 -0.951 24.4-117.9-113.7 128.2 14.4 -2.6 -3.3 25 28 A N E > -A 7 0A 3 5,-2.2 4,-1.0 -2,-0.5 -18,-0.2 -0.448 15.1-139.0 -66.8 132.1 11.7 -0.9 -5.5 26 29 A R T 4 S+ 0 0 126 -20,-2.9 -22,-0.1 -23,-0.3 -1,-0.1 0.848 98.5 25.5 -57.3 -42.0 11.9 -1.9 -9.2 27 30 A V T 4 S+ 0 0 65 -21,-0.3 -1,-0.1 -24,-0.3 -23,-0.1 0.923 135.0 26.8 -91.2 -59.1 11.3 1.7 -10.5 28 31 A T T 4 S- 0 0 65 -24,-0.2 -2,-0.1 2,-0.1 3,-0.1 0.672 88.2-137.1 -85.1 -21.7 12.5 4.1 -7.7 29 32 A E < + 0 0 149 -4,-1.0 2,-0.1 1,-0.2 -3,-0.1 0.608 44.6 161.3 67.8 20.2 15.1 1.8 -6.1 30 33 A E - 0 0 117 -6,-0.1 -5,-2.2 1,-0.1 2,-0.4 -0.432 34.3-130.8 -68.4 138.2 13.9 2.9 -2.6 31 34 A A E +B 24 0A 38 -7,-0.2 46,-0.6 -2,-0.1 2,-0.3 -0.811 32.2 165.3 -98.4 136.7 14.9 0.6 0.1 32 35 A V E -BC 23 76A 10 -9,-2.3 -9,-3.4 -2,-0.4 2,-0.5 -0.937 35.1-120.9-139.5 157.7 12.6 -0.9 2.7 33 36 A A E -BC 22 75A 8 42,-3.2 42,-3.4 -2,-0.3 2,-0.5 -0.903 26.7-156.4-101.3 127.1 12.8 -3.8 5.2 34 37 A V E -BC 21 74A 3 -13,-3.4 -13,-3.1 -2,-0.5 2,-0.6 -0.953 3.6-151.0-111.9 122.4 10.1 -6.4 4.8 35 38 A K E -BC 20 73A 39 38,-2.8 38,-2.8 -2,-0.5 2,-0.7 -0.842 8.7-154.9 -93.2 119.1 9.1 -8.6 7.7 36 39 A I E -BC 19 72A 25 -17,-3.3 -17,-1.5 -2,-0.6 2,-0.6 -0.893 13.0-173.5-100.7 107.9 7.9 -12.0 6.5 37 40 A V E - C 0 71A 27 34,-2.9 34,-2.9 -2,-0.7 2,-1.0 -0.930 15.2-157.5-110.3 110.6 5.5 -13.5 9.1 38 41 A D E - C 0 70A 111 -2,-0.6 32,-0.2 32,-0.2 31,-0.0 -0.794 9.3-160.2 -87.8 95.6 4.3 -17.1 8.5 39 42 A M 0 0 115 30,-2.1 -1,-0.1 -2,-1.0 31,-0.1 0.601 360.0 360.0 -56.7 -17.4 1.1 -17.1 10.7 40 43 A K 0 0 118 29,-0.3 -2,-0.1 -3,-0.0 29,-0.0 -0.012 360.0 360.0-134.2 360.0 1.0 -21.0 10.9 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 51 A N > 0 0 186 0, 0.0 4,-2.0 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -56.6 -0.6 -11.3 17.9 43 52 A I H > + 0 0 21 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.816 360.0 60.7 -70.1 -30.8 0.1 -9.9 14.4 44 53 A K H > S+ 0 0 78 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.871 109.3 41.4 -63.2 -40.8 -3.2 -7.9 14.6 45 54 A K H > S+ 0 0 99 2,-0.2 4,-3.2 3,-0.2 5,-0.2 0.902 113.0 54.4 -71.5 -46.2 -1.9 -6.0 17.7 46 55 A E H X S+ 0 0 20 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.873 113.8 40.9 -55.1 -45.7 1.7 -5.6 16.2 47 56 A I H X S+ 0 0 12 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.876 115.0 53.1 -72.2 -38.5 0.2 -3.9 13.0 48 57 A C H X S+ 0 0 75 -4,-1.6 4,-0.6 -5,-0.2 -2,-0.2 0.904 111.8 43.9 -61.9 -46.7 -2.3 -1.9 15.2 49 58 A I H >X S+ 0 0 3 -4,-3.2 3,-1.2 1,-0.2 4,-0.6 0.924 112.2 54.5 -65.1 -42.9 0.5 -0.5 17.4 50 59 A N H >< S+ 0 0 6 -4,-1.9 3,-0.6 1,-0.3 11,-0.3 0.788 100.9 58.6 -62.0 -32.5 2.7 0.2 14.3 51 60 A K H 3< S+ 0 0 146 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.728 104.1 52.8 -70.9 -22.9 -0.1 2.3 12.6 52 61 A M H << S+ 0 0 85 -3,-1.2 2,-0.4 -4,-0.6 -1,-0.2 0.627 91.0 100.1 -80.2 -22.0 -0.1 4.6 15.7 53 62 A L << + 0 0 15 -3,-0.6 8,-0.4 -4,-0.6 2,-0.2 -0.640 30.9 145.5 -85.2 124.0 3.8 5.2 15.4 54 63 A N + 0 0 137 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.748 26.1 121.6-156.3 94.2 5.2 8.4 13.8 55 64 A H > - 0 0 35 3,-0.4 3,-1.4 -2,-0.2 53,-0.0 -0.966 64.2-119.8-155.4 148.0 8.5 9.7 15.4 56 65 A E T 3 S+ 0 0 126 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.653 115.3 47.4 -65.0 -19.3 12.1 10.3 14.1 57 66 A N T 3 S+ 0 0 13 79,-0.1 80,-2.1 2,-0.1 2,-0.3 0.025 101.1 78.4-112.7 24.7 13.5 7.8 16.7 58 67 A V B < S-e 137 0B 2 -3,-1.4 -3,-0.4 78,-0.3 80,-0.2 -0.996 92.3-101.8-133.6 131.6 11.0 5.0 15.9 59 68 A V - 0 0 9 78,-2.9 2,-0.2 -2,-0.3 -2,-0.1 -0.325 44.5-113.9 -56.4 129.2 11.2 2.7 12.8 60 69 A K - 0 0 96 -4,-0.1 16,-1.8 -6,-0.1 2,-0.6 -0.505 19.2-147.8 -69.8 135.1 8.7 3.8 10.1 61 70 A F E +D 75 0A 33 -8,-0.4 14,-0.2 -11,-0.3 3,-0.1 -0.945 16.9 178.6-105.3 117.1 5.8 1.6 9.3 62 71 A Y E - 0 0 116 12,-3.2 2,-0.2 -2,-0.6 13,-0.2 0.732 54.4 -77.8 -91.5 -25.9 4.8 2.0 5.6 63 72 A G E -D 74 0A 20 11,-1.1 11,-2.9 2,-0.0 -1,-0.4 -0.880 39.5 -98.4 151.3-179.9 2.0 -0.6 5.6 64 73 A H E -D 73 0A 86 -2,-0.2 2,-0.4 9,-0.2 9,-0.2 -0.963 17.5-166.3-134.1 151.8 1.1 -4.3 5.5 65 74 A R E -D 72 0A 47 7,-1.9 7,-3.0 -2,-0.3 2,-0.5 -0.998 10.1-153.0-137.7 131.4 -0.0 -6.9 2.9 66 75 A R E +D 71 0A 70 -2,-0.4 2,-0.5 5,-0.2 5,-0.2 -0.943 12.1 180.0-111.7 120.9 -1.5 -10.3 3.6 67 76 A E E > -D 70 0A 63 3,-2.8 3,-1.9 -2,-0.5 2,-0.5 -0.861 62.4 -71.4-120.0 88.8 -1.1 -13.2 1.0 68 77 A G T 3 S- 0 0 78 -2,-0.5 0, 0.0 1,-0.3 0, 0.0 -0.486 116.9 -6.9 68.0-110.7 -2.8 -16.2 2.5 69 78 A N T 3 S+ 0 0 55 -2,-0.5 -30,-2.1 -3,-0.1 2,-0.5 0.571 121.7 84.4 -91.6 -14.4 -0.8 -17.6 5.4 70 79 A I E < -CD 38 67A 24 -3,-1.9 -3,-2.8 -32,-0.2 2,-0.4 -0.837 61.4-163.0 -98.7 122.2 2.2 -15.1 4.8 71 80 A Q E -CD 37 66A 17 -34,-2.9 -34,-2.9 -2,-0.5 2,-0.6 -0.901 5.6-155.2-104.3 128.2 2.0 -11.6 6.3 72 81 A Y E -CD 36 65A 78 -7,-3.0 -7,-1.9 -2,-0.4 2,-0.6 -0.937 4.0-163.9-110.5 113.9 4.3 -8.9 4.8 73 82 A L E -CD 35 64A 1 -38,-2.8 -38,-2.8 -2,-0.6 2,-0.8 -0.877 10.1-149.4-101.1 119.5 5.2 -5.9 7.1 74 83 A F E +CD 34 63A 46 -11,-2.9 -12,-3.2 -2,-0.6 -11,-1.1 -0.816 31.9 164.3 -93.4 105.6 6.8 -3.0 5.1 75 84 A L E -CD 33 61A 24 -42,-3.4 -42,-3.2 -2,-0.8 -14,-0.2 -0.725 40.1 -72.9-123.2 167.4 9.2 -1.2 7.5 76 85 A E E -C 32 0A 13 -16,-1.8 2,-0.5 -2,-0.2 -44,-0.2 -0.315 38.0-133.8 -62.1 135.8 12.0 1.4 7.4 77 86 A Y - 0 0 70 -46,-0.6 2,-0.6 -54,-0.1 -46,-0.1 -0.806 16.7-162.5 -90.4 128.8 15.4 0.3 6.1 78 87 A C > - 0 0 12 -2,-0.5 3,-1.6 52,-0.1 51,-0.3 -0.937 5.9-168.5-119.3 99.7 18.2 1.5 8.4 79 88 A S T 3 S+ 0 0 66 -2,-0.6 51,-0.2 1,-0.3 -1,-0.1 0.648 83.7 66.6 -65.8 -18.2 21.6 1.4 6.5 80 89 A G T 3 S- 0 0 16 49,-2.0 -1,-0.3 1,-0.2 50,-0.2 0.549 95.7-153.9 -76.5 -10.6 23.6 2.0 9.7 81 90 A G E < -F 129 0B 31 -3,-1.6 48,-2.7 48,-0.6 2,-0.3 -0.378 41.2 -11.8 73.0-146.0 22.4 -1.5 10.9 82 91 A E E > -F 128 0B 61 46,-0.2 3,-1.0 1,-0.1 46,-0.2 -0.678 47.0-135.5 -93.5 146.3 22.1 -2.4 14.5 83 92 A L G > S+ 0 0 0 44,-3.2 3,-2.2 41,-0.7 4,-0.4 0.807 104.7 72.8 -60.3 -32.8 23.4 -0.5 17.6 84 93 A F G > S+ 0 0 97 40,-1.4 3,-1.1 43,-0.4 -1,-0.2 0.843 93.1 52.6 -49.6 -42.5 24.6 -4.0 18.8 85 94 A D G < S+ 0 0 119 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.292 100.8 60.6 -83.9 9.5 27.3 -4.0 16.1 86 95 A R G < S+ 0 0 83 -3,-2.2 2,-0.6 2,-0.0 -1,-0.2 0.387 86.0 91.2-108.5 -6.2 28.7 -0.5 17.3 87 96 A I S < S- 0 0 26 -3,-1.1 6,-0.2 -4,-0.4 105,-0.1 -0.860 71.9-146.3 -95.4 111.9 29.4 -2.0 20.7 88 97 A E B >> -H 92 0C 117 4,-2.9 4,-2.8 -2,-0.6 3,-2.0 -0.675 33.3-103.9 -77.0 120.9 33.0 -3.4 20.9 89 98 A P T 34 S- 0 0 102 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.301 101.1 -3.1 -54.1 129.7 33.0 -6.5 23.3 90 99 A D T 34 S+ 0 0 100 105,-2.6 105,-0.2 1,-0.2 106,-0.1 0.270 138.2 56.8 67.7 0.2 34.5 -5.6 26.7 91 100 A I T <4 S- 0 0 104 -3,-2.0 2,-0.6 104,-0.2 104,-0.2 0.719 77.5-170.9-116.7 -54.1 35.3 -2.0 25.4 92 101 A G B < -H 88 0C 2 -4,-2.8 -4,-2.9 102,-0.3 101,-0.2 -0.851 39.7 -59.0 98.1-118.9 31.9 -0.5 24.2 93 102 A M - 0 0 25 99,-1.3 2,-0.1 -2,-0.6 -6,-0.1 -0.953 64.5 -64.0-155.9 165.9 32.1 2.8 22.3 94 103 A P >> - 0 0 81 0, 0.0 4,-1.7 0, 0.0 3,-1.3 -0.404 49.3-122.4 -60.3 133.7 33.4 6.4 22.8 95 104 A E H 3> S+ 0 0 47 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.823 110.3 57.0 -46.0 -43.5 31.4 8.1 25.6 96 105 A P H 3> S+ 0 0 35 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.856 108.4 48.0 -62.0 -32.3 30.2 11.0 23.2 97 106 A D H <> S+ 0 0 49 -3,-1.3 4,-2.5 2,-0.2 -2,-0.2 0.927 111.2 50.0 -70.2 -43.9 28.7 8.4 20.8 98 107 A A H X S+ 0 0 0 -4,-1.7 4,-2.6 2,-0.2 -1,-0.2 0.871 109.9 51.5 -59.7 -41.1 26.9 6.6 23.7 99 108 A Q H X S+ 0 0 10 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.899 110.7 47.6 -66.0 -42.3 25.5 10.0 25.0 100 109 A R H X S+ 0 0 61 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.942 115.0 45.6 -63.2 -48.0 24.1 10.9 21.5 101 110 A F H X S+ 0 0 3 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.874 113.3 49.9 -63.5 -39.1 22.5 7.3 21.1 102 111 A F H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.892 109.1 52.5 -66.4 -38.6 21.1 7.5 24.7 103 112 A H H X S+ 0 0 57 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.907 112.8 44.7 -58.8 -44.6 19.6 11.0 24.0 104 113 A Q H X S+ 0 0 26 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.875 111.3 52.7 -70.4 -36.7 17.9 9.6 20.8 105 114 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.892 110.0 48.9 -64.4 -41.6 16.8 6.5 22.8 106 115 A M H X S+ 0 0 0 -4,-2.4 4,-3.4 2,-0.2 -2,-0.2 0.931 109.4 51.8 -63.4 -47.4 15.2 8.7 25.4 107 116 A A H X S+ 0 0 29 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.924 113.2 46.2 -51.8 -49.5 13.4 10.9 22.7 108 117 A G H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.885 115.3 44.3 -61.5 -43.3 12.0 7.6 21.2 109 118 A V H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.881 111.1 54.7 -74.0 -37.6 10.9 6.2 24.7 110 119 A V H X S+ 0 0 54 -4,-3.4 4,-2.4 1,-0.2 -2,-0.2 0.935 110.9 47.3 -55.4 -48.0 9.4 9.6 25.7 111 120 A Y H X S+ 0 0 47 -4,-2.2 4,-1.2 2,-0.2 -2,-0.2 0.908 113.1 46.7 -57.4 -56.2 7.3 9.5 22.5 112 121 A L H ><>S+ 0 0 0 -4,-1.9 5,-2.8 2,-0.2 3,-0.7 0.916 113.8 47.2 -54.2 -51.7 6.1 5.9 23.0 113 122 A H H ><5S+ 0 0 5 -4,-2.8 3,-1.9 1,-0.2 -2,-0.2 0.898 106.1 60.7 -63.4 -37.0 5.2 6.5 26.7 114 123 A G H 3<5S+ 0 0 59 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.778 108.7 42.3 -56.8 -34.0 3.4 9.7 25.7 115 124 A I T <<5S- 0 0 59 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.206 124.1-104.7-101.4 15.1 1.0 7.7 23.4 116 125 A G T < 5S+ 0 0 1 -3,-1.9 30,-2.5 1,-0.2 31,-1.1 0.724 75.8 135.3 71.0 28.3 0.7 5.0 26.1 117 126 A I E < -I 145 0D 0 -5,-2.8 2,-0.5 28,-0.2 -1,-0.2 -0.906 36.4-164.7-110.2 134.2 2.9 2.3 24.4 118 127 A T E -I 144 0D 0 26,-2.5 26,-1.8 -2,-0.4 60,-0.1 -0.978 9.8-157.5-115.0 126.9 5.5 0.3 26.2 119 128 A H - 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0 0 143 -7,-3.3 24,-0.3 -2,-0.4 2,-0.2 -0.924 15.6-132.9-108.4 124.7 -3.1 -0.4 33.3 154 163 A L - 0 0 69 -2,-0.5 22,-0.2 22,-0.1 2,-0.2 -0.534 21.2-129.7 -73.7 141.6 -0.6 -2.3 35.4 155 164 A L B +K 175 0F 15 20,-2.4 20,-1.7 -2,-0.2 -1,-0.1 -0.540 31.6 168.4 -90.6 160.1 1.2 -5.1 33.6 156 165 A N + 0 0 109 18,-0.2 2,-0.2 -2,-0.2 -1,-0.1 0.435 45.9 105.1-140.0 -17.9 1.6 -8.7 35.0 157 166 A K S S- 0 0 42 1,-0.1 2,-0.6 0, 0.0 -2,-0.0 -0.485 71.9-120.2 -76.9 136.9 3.0 -10.6 31.9 158 167 A M + 0 0 125 -2,-0.2 2,-0.3 -3,-0.0 -1,-0.1 -0.676 49.6 155.7 -73.7 111.1 6.7 -11.7 31.7 159 168 A C + 0 0 32 -2,-0.6 2,-0.3 -39,-0.1 -39,-0.1 -0.971 27.5 42.5-142.1 148.2 8.1 -10.0 28.5 160 169 A G S S- 0 0 29 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.1 -0.769 86.8 -56.0 118.3-163.4 11.6 -9.1 27.5 161 170 A T >> - 0 0 36 -2,-0.3 3,-2.7 -39,-0.2 4,-0.7 -0.995 47.9-124.6-128.1 114.9 15.2 -10.5 27.5 162 171 A L G >4 S+ 0 0 85 -2,-0.4 3,-0.9 1,-0.3 -1,-0.1 0.717 107.2 52.4 -35.3 -51.8 16.5 -11.6 31.0 163 172 A P G 34 S+ 0 0 28 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.770 118.6 39.8 -63.2 -17.4 19.8 -9.4 31.1 164 173 A Y G <4 S+ 0 0 13 -3,-2.7 -2,-0.2 36,-0.1 23,-0.2 0.461 91.7 107.1-105.2 -9.9 17.6 -6.3 30.2 165 174 A V S << S- 0 0 9 -3,-0.9 -5,-0.1 -4,-0.7 16,-0.1 -0.487 73.0-114.6 -75.9 145.1 14.4 -6.9 32.4 166 175 A A > - 0 0 0 -2,-0.2 3,-0.9 1,-0.1 4,-0.5 -0.401 25.8-118.1 -69.2 151.2 13.8 -4.9 35.5 167 176 A P T >> S+ 0 0 6 0, 0.0 3,-1.2 0, 0.0 4,-0.9 0.812 108.9 66.0 -66.2 -28.6 13.9 -6.9 38.8 168 177 A E H 3> S+ 0 0 5 71,-0.3 4,-2.8 1,-0.3 3,-0.2 0.766 91.2 64.0 -61.5 -28.9 10.2 -6.2 39.7 169 178 A L H <4 S+ 0 0 10 -3,-0.9 -1,-0.3 1,-0.2 6,-0.0 0.805 109.9 39.3 -67.1 -25.4 9.1 -8.2 36.7 170 179 A L H <4 S+ 0 0 61 -3,-1.2 -1,-0.2 -4,-0.5 -2,-0.2 0.581 126.1 34.4 -95.7 -16.2 10.7 -11.3 38.4 171 180 A K H < S+ 0 0 77 -4,-0.9 2,-0.3 -3,-0.2 -2,-0.2 0.621 109.5 58.5-115.5 -19.3 9.6 -10.5 42.0 172 181 A R < - 0 0 171 -4,-2.8 3,-0.1 -5,-0.2 -1,-0.1 -0.854 63.0-142.9-116.7 153.0 6.1 -8.8 41.7 173 182 A R S S+ 0 0 84 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.940 93.2 25.7 -76.0 -47.8 2.8 -10.0 40.2 174 183 A E S S+ 0 0 112 -20,-0.0 2,-0.3 -18,-0.0 -18,-0.2 -0.843 70.3 167.1-116.4 152.6 1.9 -6.5 38.9 175 184 A F B -K 155 0F 13 -20,-1.7 -20,-2.4 -2,-0.3 2,-0.2 -0.963 39.0 -95.9-156.5 158.0 4.3 -3.6 38.0 176 185 A H > - 0 0 80 -2,-0.3 4,-0.5 -22,-0.2 -22,-0.1 -0.592 29.2-136.9 -80.2 145.4 4.1 -0.2 36.2 177 186 A A H >> S+ 0 0 0 -24,-0.3 4,-1.1 -2,-0.2 3,-1.1 0.942 92.1 57.7 -69.8 -54.4 5.1 -0.2 32.5 178 187 A E H >> S+ 0 0 65 1,-0.2 4,-1.3 2,-0.2 3,-0.7 0.871 101.6 53.0 -52.2 -49.6 7.3 2.9 32.2 179 188 A P H 3> S+ 0 0 27 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.785 104.6 59.5 -61.3 -20.7 10.0 2.1 34.9 180 189 A V H - 0 0 22 -2,-2.2 3,-1.7 1,-0.1 6,-0.3 -0.810 69.5-123.6-113.7 152.5 18.0 -11.5 40.9 204 213 A D T 3 S+ 0 0 104 -2,-0.3 6,-0.2 1,-0.3 -1,-0.1 0.731 111.7 65.0 -62.8 -25.1 19.5 -11.8 44.4 205 214 A S T 3 S+ 0 0 113 4,-0.1 2,-0.7 5,-0.0 -1,-0.3 0.617 85.6 87.4 -72.9 -14.3 20.8 -15.3 43.4 206 215 A C S X> S- 0 0 13 -3,-1.7 4,-2.2 1,-0.2 3,-0.5 -0.824 70.6-155.4 -91.4 110.2 23.0 -13.5 40.8 207 216 A Q H 3> S+ 0 0 110 -2,-0.7 4,-2.8 1,-0.2 5,-0.2 0.855 92.7 54.3 -51.2 -46.7 26.3 -12.5 42.5 208 217 A E H 3> S+ 0 0 95 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.840 109.7 48.4 -59.3 -38.4 27.0 -9.6 40.0 209 218 A Y H <> S+ 0 0 1 -3,-0.5 4,-2.0 -6,-0.3 -2,-0.2 0.902 111.4 48.9 -70.7 -42.5 23.5 -8.1 40.8 210 219 A S H X S+ 0 0 24 -4,-2.2 4,-1.8 -7,-0.3 -2,-0.2 0.922 109.0 54.1 -59.8 -45.6 24.1 -8.4 44.6 211 220 A D H <>S+ 0 0 22 -4,-2.8 5,-3.0 1,-0.2 -1,-0.2 0.805 107.5 50.3 -58.6 -36.4 27.6 -6.7 44.2 212 221 A W H ><5S+ 0 0 10 -4,-1.2 3,-1.8 3,-0.2 -1,-0.2 0.922 109.9 48.7 -68.8 -46.2 25.9 -3.8 42.4 213 222 A K H 3<5S+ 0 0 63 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.821 110.8 52.4 -62.8 -27.8 23.3 -3.4 45.3 214 223 A E T 3<5S- 0 0 114 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.369 117.3-122.3 -84.3 -1.2 26.3 -3.6 47.6 215 224 A K T < 5 + 0 0 145 -3,-1.8 2,-2.0 1,-0.2 -3,-0.2 0.775 52.2 161.4 62.1 38.0 27.9 -0.7 45.5 216 225 A K > < + 0 0 54 -5,-3.0 3,-1.2 1,-0.2 -1,-0.2 -0.499 6.1 156.3 -83.3 69.1 31.0 -2.7 44.5 217 226 A T T 3 + 0 0 41 -2,-2.0 -1,-0.2 1,-0.3 -5,-0.1 0.592 56.7 79.7 -79.2 -5.6 31.7 -0.3 41.6 218 227 A Y T 3 S+ 0 0 154 -3,-0.2 -1,-0.3 4,-0.1 2,-0.2 0.483 87.8 78.1 -73.1 -7.1 35.5 -1.2 41.7 219 228 A L S <> S- 0 0 64 -3,-1.2 4,-1.5 -8,-0.1 5,-0.2 -0.574 92.3 -54.1 -96.2 166.0 34.4 -4.4 39.8 220 229 A N T 4 S+ 0 0 87 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.566 113.3 19.7 -78.4 146.9 33.5 -4.8 36.1 221 230 A P T >4 S+ 0 0 2 0, 0.0 3,-1.8 0, 0.0 4,-0.3 -0.993 125.9 50.9 -81.6 -15.9 31.5 -3.5 34.2 222 231 A W G >4 S+ 0 0 10 1,-0.3 3,-1.0 2,-0.2 -2,-0.2 0.684 98.6 66.6 -58.6 -28.6 31.3 -0.3 36.5 223 232 A K G 3< S+ 0 0 150 -4,-1.5 -1,-0.3 1,-0.2 -3,-0.1 0.696 100.4 52.1 -65.8 -24.9 35.1 0.1 36.7 224 233 A K G < S+ 0 0 73 -3,-1.8 2,-0.4 -5,-0.2 -1,-0.2 0.529 95.9 86.6 -87.0 -13.6 35.2 0.9 33.0 225 234 A I S < S- 0 0 13 -3,-1.0 -31,-0.1 -4,-0.3 -35,-0.0 -0.794 81.9-118.4 -98.3 134.0 32.5 3.6 33.3 226 235 A D > - 0 0 76 -2,-0.4 4,-2.0 1,-0.1 5,-0.1 -0.248 28.3-110.7 -65.3 154.3 33.3 7.3 34.2 227 236 A S H > S+ 0 0 83 2,-0.2 4,-2.0 3,-0.2 5,-0.1 0.808 112.7 57.3 -58.2 -38.9 31.8 8.7 37.4 228 237 A A H > S+ 0 0 2 2,-0.2 4,-1.1 1,-0.2 3,-0.4 0.983 115.3 33.4 -64.8 -56.7 29.4 11.1 35.6 229 238 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 -2,-0.2 0.845 117.0 58.1 -68.3 -26.7 27.5 8.4 33.5 230 239 A L H X S+ 0 0 19 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.858 100.2 56.5 -66.2 -36.1 27.9 5.9 36.4 231 240 A A H X S+ 0 0 44 -4,-2.0 4,-0.7 -3,-0.4 -1,-0.2 0.850 109.1 47.6 -60.4 -37.4 26.1 8.4 38.8 232 241 A L H >X S+ 0 0 0 -4,-1.1 4,-1.7 2,-0.2 3,-0.9 0.925 109.6 50.9 -68.9 -49.5 23.1 8.2 36.2 233 242 A L H 3X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.3 -2,-0.2 0.857 104.6 59.1 -57.4 -35.6 23.3 4.4 36.1 234 243 A H H 3< S+ 0 0 62 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.818 110.3 43.2 -61.0 -32.1 23.2 4.5 40.0 235 244 A K H << S+ 0 0 79 -3,-0.9 10,-1.9 -4,-0.7 3,-0.3 0.751 118.0 43.7 -84.7 -28.0 19.8 6.3 39.6 236 245 A I H < S+ 0 0 0 -4,-1.7 2,-1.5 1,-0.2 -2,-0.2 0.898 107.4 55.8 -82.6 -50.2 18.4 4.1 36.8 237 246 A L S < S+ 0 0 4 -4,-2.8 2,-0.4 -5,-0.2 -1,-0.2 -0.337 73.6 139.7 -89.8 57.7 19.3 0.6 38.1 238 247 A V - 0 0 42 -2,-1.5 6,-0.1 -3,-0.3 -3,-0.1 -0.843 52.7-138.4 -95.9 128.6 17.5 1.1 41.4 239 248 A E S S+ 0 0 78 -2,-0.4 -71,-0.3 -72,-0.1 -1,-0.1 0.877 86.2 74.1 -62.1 -42.7 15.7 -2.1 42.5 240 249 A N S >> S- 0 0 90 1,-0.2 4,-1.2 -73,-0.1 3,-0.9 -0.645 72.3-153.3 -73.9 114.9 12.5 -0.3 43.7 241 250 A P T 34 S+ 0 0 26 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.690 94.1 56.5 -63.9 -17.7 10.6 0.8 40.6 242 251 A S T 34 S+ 0 0 101 1,-0.2 -2,-0.0 -63,-0.0 -3,-0.0 0.763 110.1 43.0 -82.2 -27.0 8.9 3.6 42.6 243 252 A A T <4 S+ 0 0 67 -3,-0.9 -1,-0.2 2,-0.1 3,-0.1 0.606 92.7 110.9 -91.3 -18.1 12.3 5.1 43.7 244 253 A R S < S- 0 0 8 -4,-1.2 -8,-0.2 -6,-0.1 -9,-0.1 -0.184 80.4 -95.2 -60.9 146.0 13.8 4.7 40.2 245 254 A I - 0 0 21 -10,-1.9 2,-0.3 -13,-0.1 -1,-0.1 -0.362 36.6-140.5 -63.5 139.4 14.6 7.8 38.1 246 255 A T >> - 0 0 74 -3,-0.1 4,-1.5 1,-0.1 3,-0.9 -0.694 26.7-105.8 -96.7 156.9 11.9 8.8 35.6 247 256 A I H >> S+ 0 0 12 -2,-0.3 4,-2.2 1,-0.2 3,-0.5 0.896 118.2 59.8 -55.0 -45.5 12.8 10.0 32.1 248 257 A P H 34 S+ 0 0 84 0, 0.0 -1,-0.2 0, 0.0 4,-0.1 0.848 111.5 42.9 -54.3 -30.7 11.9 13.8 32.9 249 258 A D H X> S+ 0 0 68 -3,-0.9 3,-1.0 2,-0.2 4,-0.7 0.771 106.2 59.5 -83.8 -28.0 14.6 13.5 35.7 250 259 A I H X< S+ 0 0 0 -4,-1.5 3,-1.2 -3,-0.5 6,-0.2 0.912 100.9 58.9 -61.1 -40.3 17.1 11.6 33.4 251 260 A K T 3< S+ 0 0 86 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.622 106.4 47.1 -63.4 -17.4 16.8 14.8 31.1 252 261 A K T <4 S+ 0 0 155 -3,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.514 84.9 121.3 -99.1 -15.3 18.1 16.9 34.1 253 262 A D 4 S+ 0 0 0 -27,-0.3 3,-1.4 2,-0.2 -1,-0.2 0.872 108.4 57.8 -72.6 -38.9 26.1 13.7 32.4 256 265 A Y T 34 S+ 0 0 22 1,-0.3 -2,-0.2 -6,-0.2 -1,-0.2 0.880 115.9 37.9 -56.3 -37.7 23.0 13.6 30.2 257 266 A N T 3< S+ 0 0 99 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.244 90.8 118.3 -98.3 11.6 23.5 17.5 29.8 258 267 A K < - 0 0 70 -3,-1.4 2,-0.3 -5,-0.1 -3,-0.0 -0.667 69.3-122.9 -81.4 124.5 27.3 17.3 29.7 259 268 A P + 0 0 120 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.532 61.3 128.4 -70.0 125.7 28.8 18.6 26.4 260 269 A L + 0 0 53 -2,-0.3 2,-0.4 1,-0.3 -163,-0.1 0.462 47.0 74.2-139.6 -45.4 30.9 15.8 24.9 261 270 A K - 0 0 87 -165,-0.2 -1,-0.3 -166,-0.1 2,-0.2 -0.709 60.8-145.6 -97.4 132.2 29.9 15.2 21.3 262 271 A K - 0 0 183 -2,-0.4 3,-0.1 1,-0.2 -1,-0.0 -0.486 33.3 -97.6 -84.5 159.0 30.6 17.4 18.2 263 272 A G - 0 0 68 1,-0.2 -1,-0.2 -2,-0.2 2,-0.1 -0.076 58.9 -65.4 -70.8 172.8 28.1 17.7 15.3 264 273 A A - 0 0 104 1,-0.1 2,-1.0 -132,-0.0 -1,-0.2 -0.450 65.6-103.2 -63.4 139.0 28.3 15.6 12.1 265 274 A K - 0 0 105 -3,-0.1 -1,-0.1 -2,-0.1 3,-0.1 -0.486 40.1-160.6 -78.5 102.2 31.5 16.7 10.4 266 275 A R - 0 0 82 -2,-1.0 2,-0.1 1,-0.1 -1,-0.0 -0.436 30.8 -91.9 -74.4 149.1 30.5 18.9 7.6 267 276 A P - 0 0 134 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.389 49.4-178.4 -70.0 140.1 33.0 19.5 4.7 268 277 A R - 0 0 98 -2,-0.1 2,-0.3 -3,-0.1 -3,-0.0 -0.978 16.4-162.7-140.8 151.8 35.4 22.5 5.0 269 278 A V - 0 0 146 -2,-0.3 2,-0.2 2,-0.0 0, 0.0 -0.925 16.9-136.1-130.6 152.6 38.2 24.3 3.1 270 279 A T 0 0 143 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.698 360.0 360.0-113.4 165.2 40.9 26.7 4.2 271 280 A S 0 0 179 -2,-0.2 -2,-0.0 0, 0.0 0, 0.0 -0.597 360.0 360.0 70.4 360.0 42.5 30.1 2.9