==== 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 28-JUN-12 4FTU . 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 . 270 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14408.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 66.7 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 18.5 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 . 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 . 24 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 24.4 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 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 0 3 0 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 3 A V > 0 0 164 0, 0.0 3,-0.9 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 -58.0 3.0 4.9 -12.8 2 4 A P T 3 + 0 0 92 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.444 360.0 7.8 -73.6 146.3 3.6 1.2 -14.0 3 5 A F T > S+ 0 0 112 -2,-0.1 3,-1.8 1,-0.1 25,-0.4 0.278 86.8 119.5 73.0 1.0 5.7 -1.2 -11.8 4 6 A V T < S+ 0 0 63 -3,-0.9 25,-0.1 1,-0.3 24,-0.1 0.737 73.2 57.3 -63.2 -24.4 6.0 1.3 -8.8 5 7 A E T 3 S+ 0 0 171 -4,-0.2 2,-0.4 21,-0.1 -1,-0.3 0.418 88.0 101.3 -86.4 2.0 4.2 -1.4 -6.6 6 8 A D < - 0 0 67 -3,-1.8 21,-2.6 2,-0.0 22,-0.4 -0.766 48.6-178.1 -97.1 130.2 7.0 -4.0 -7.4 7 9 A W E -A 26 0A 70 -2,-0.4 2,-0.5 19,-0.2 19,-0.2 -0.991 18.2-143.5-126.7 129.4 9.7 -4.7 -4.9 8 10 A D E -A 25 0A 92 17,-3.0 17,-2.3 -2,-0.4 2,-0.8 -0.818 16.1-135.0 -92.0 130.9 12.7 -7.1 -5.3 9 11 A L E +A 24 0A 91 -2,-0.5 15,-0.2 15,-0.2 3,-0.1 -0.784 32.2 171.6 -84.6 107.4 13.7 -9.0 -2.1 10 12 A V E - 0 0 77 13,-2.5 2,-0.3 -2,-0.8 -1,-0.2 0.686 53.7 -6.1 -98.3 -22.1 17.5 -8.6 -2.3 11 13 A Q E -A 23 0A 118 12,-0.9 12,-3.3 0, 0.0 2,-0.4 -0.927 66.3 -99.9-173.9 152.0 18.7 -10.0 1.1 12 14 A T E +A 22 0A 64 -2,-0.3 10,-0.2 10,-0.2 3,-0.1 -0.591 27.2 178.5 -77.1 124.6 17.8 -11.3 4.6 13 15 A L E - 0 0 65 8,-3.0 2,-0.3 1,-0.4 9,-0.2 0.757 69.3 -5.1 -94.0 -35.2 18.1 -8.7 7.4 14 16 A G E -A 21 0A 21 7,-1.4 7,-2.6 2,-0.0 -1,-0.4 -0.979 55.6-160.1-161.6 152.4 16.8 -11.1 10.1 15 17 A E E +A 20 0A 155 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.986 30.6 119.4-136.1 143.5 15.4 -14.5 10.8 16 18 A G E > S-A 19 0A 43 3,-2.4 3,-0.8 -2,-0.3 -2,-0.0 -0.950 72.2 -56.6-175.6-168.0 13.5 -15.9 13.8 17 19 A A T 3 S+ 0 0 116 -2,-0.3 -1,-0.1 1,-0.2 3,-0.1 0.891 125.8 58.7 -58.6 -43.0 10.3 -17.5 15.3 18 20 A Y T 3 S- 0 0 80 1,-0.1 21,-0.5 20,-0.1 2,-0.4 0.730 119.9-108.2 -55.7 -32.6 8.2 -14.6 13.9 19 21 A G E < -A 16 0A 22 -3,-0.8 -3,-2.4 19,-0.2 2,-0.3 -0.986 53.7 -44.9 137.4-121.1 9.4 -15.5 10.4 20 22 A E E -AB 15 37A 71 17,-2.1 17,-3.2 -2,-0.4 2,-0.4 -0.953 31.7-139.5-147.2 161.5 11.9 -13.3 8.4 21 23 A V E -AB 14 36A 23 -7,-2.6 -8,-3.0 -2,-0.3 -7,-1.4 -0.998 22.8-167.2-124.2 124.5 12.8 -9.7 7.4 22 24 A Q E -AB 12 35A 17 13,-2.7 13,-3.2 -2,-0.4 2,-0.6 -0.901 24.4-123.7-113.9 144.0 13.9 -9.0 3.9 23 25 A L E -AB 11 34A 13 -12,-3.3 -13,-2.5 -2,-0.4 -12,-0.9 -0.758 35.5-161.5 -80.2 119.8 15.5 -5.8 2.4 24 26 A A E -AB 9 33A 0 9,-3.5 9,-2.8 -2,-0.6 2,-0.4 -0.908 9.0-161.0-111.0 138.4 13.3 -4.8 -0.5 25 27 A V E -AB 8 32A 33 -17,-2.3 -17,-3.0 -2,-0.4 2,-0.2 -0.972 25.8-116.8-119.2 128.0 14.2 -2.5 -3.3 26 28 A N E > -A 7 0A 5 5,-2.2 4,-1.5 -2,-0.4 -19,-0.2 -0.496 15.5-140.5 -67.1 127.7 11.6 -0.7 -5.5 27 29 A R T 4 S+ 0 0 126 -21,-2.6 -1,-0.1 -24,-0.3 -23,-0.1 0.842 98.9 27.6 -54.6 -40.5 11.9 -1.9 -9.2 28 30 A V T 4 S+ 0 0 70 -22,-0.4 -1,-0.1 -25,-0.4 -24,-0.1 0.949 134.1 25.8 -89.8 -60.9 11.2 1.7 -10.4 29 31 A T T 4 S- 0 0 84 -25,-0.1 -2,-0.1 2,-0.1 3,-0.1 0.588 88.1-135.0 -85.2 -17.3 12.4 4.2 -7.7 30 32 A E < + 0 0 154 -4,-1.5 -3,-0.1 1,-0.2 -1,-0.0 0.527 46.2 161.7 65.9 16.2 15.1 1.9 -6.1 31 33 A E - 0 0 92 -6,-0.1 -5,-2.2 1,-0.1 2,-0.4 -0.336 35.2-131.3 -61.5 136.7 13.8 3.0 -2.7 32 34 A A E +B 25 0A 38 -7,-0.2 45,-0.6 -3,-0.1 2,-0.3 -0.846 33.2 166.0 -98.9 131.7 14.9 0.6 0.1 33 35 A V E -BC 24 76A 2 -9,-2.8 -9,-3.5 -2,-0.4 2,-0.5 -0.924 34.4-122.1-134.9 161.1 12.4 -0.8 2.6 34 36 A A E -BC 23 75A 9 41,-3.3 41,-3.5 -2,-0.3 2,-0.6 -0.921 24.5-158.5-104.4 127.6 12.4 -3.6 5.2 35 37 A V E -BC 22 74A 3 -13,-3.2 -13,-2.7 -2,-0.5 2,-0.6 -0.955 4.2-152.6-114.0 117.8 9.6 -6.2 4.7 36 38 A K E -BC 21 73A 10 37,-3.1 37,-2.8 -2,-0.6 2,-0.6 -0.821 10.5-159.9 -91.0 117.5 8.6 -8.3 7.6 37 39 A I E -BC 20 72A 26 -17,-3.2 -17,-2.1 -2,-0.6 2,-0.5 -0.912 7.2-171.1-104.3 109.6 7.3 -11.7 6.4 38 40 A V E - C 0 71A 16 33,-2.4 33,-2.2 -2,-0.6 -19,-0.2 -0.932 16.5-155.1-109.5 117.1 5.1 -13.4 9.0 39 41 A D 0 0 121 -2,-0.5 -1,-0.1 -21,-0.5 -20,-0.1 0.768 360.0 360.0 -58.5 -35.3 4.0 -17.1 8.2 40 42 A M 0 0 130 -22,-0.3 -1,-0.1 30,-0.1 30,-0.1 -0.041 360.0 360.0 51.5 360.0 0.9 -16.8 10.5 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 51 A N > 0 0 117 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -61.0 -0.2 -11.2 17.8 43 52 A I H > + 0 0 15 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.859 360.0 56.9 -72.8 -32.9 0.6 -9.9 14.3 44 53 A K H > S+ 0 0 66 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.879 109.2 45.8 -62.0 -42.3 -2.8 -8.0 14.3 45 54 A K H > S+ 0 0 95 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.893 110.3 53.2 -67.3 -45.9 -1.7 -6.2 17.5 46 55 A E H X S+ 0 0 13 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.877 112.8 44.5 -56.7 -44.6 1.9 -5.4 16.1 47 56 A I H X S+ 0 0 8 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.925 113.7 49.8 -66.1 -49.3 0.3 -3.8 12.9 48 57 A C H X S+ 0 0 80 -4,-2.2 4,-0.6 2,-0.2 -2,-0.2 0.898 114.3 44.5 -58.6 -44.5 -2.3 -1.9 15.0 49 58 A I H >X S+ 0 0 7 -4,-2.9 3,-1.4 1,-0.2 4,-0.6 0.940 112.0 53.1 -65.9 -45.0 0.5 -0.5 17.4 50 59 A N H >< S+ 0 0 5 -4,-2.5 3,-0.9 1,-0.3 11,-0.4 0.813 101.5 60.4 -58.3 -34.1 2.7 0.3 14.3 51 60 A K H 3< S+ 0 0 133 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.720 102.1 54.1 -65.8 -23.7 -0.2 2.3 12.7 52 61 A M H << S+ 0 0 91 -3,-1.4 2,-0.3 -4,-0.6 -1,-0.2 0.678 91.2 98.1 -80.4 -23.6 -0.1 4.6 15.8 53 62 A L << + 0 0 4 -3,-0.9 8,-0.5 -4,-0.6 2,-0.2 -0.578 30.8 150.1 -85.7 130.5 3.7 5.4 15.5 54 63 A N + 0 0 113 -2,-0.3 2,-0.3 6,-0.1 5,-0.1 -0.727 27.7 121.2-157.4 93.2 5.2 8.5 13.9 55 64 A H > - 0 0 34 3,-0.4 3,-1.9 -2,-0.2 53,-0.0 -0.952 64.3-121.3-158.6 142.6 8.5 9.7 15.3 56 65 A E T 3 S+ 0 0 129 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.618 115.0 47.4 -59.0 -19.7 12.1 10.3 14.0 57 66 A N T 3 S+ 0 0 12 79,-0.1 80,-2.7 50,-0.1 2,-0.4 0.119 100.5 77.6-113.3 22.3 13.5 7.7 16.5 58 67 A V B < S-e 137 0B 1 -3,-1.9 -3,-0.4 78,-0.3 80,-0.2 -0.996 93.5-104.0-130.0 131.2 10.9 5.0 15.9 59 68 A V - 0 0 7 78,-2.5 2,-0.2 -2,-0.4 -6,-0.1 -0.371 45.6-121.9 -55.8 124.3 11.0 2.7 12.8 60 69 A K - 0 0 71 -4,-0.1 16,-2.7 -2,-0.1 2,-0.5 -0.528 15.0-142.1 -78.3 137.8 8.3 4.0 10.4 61 70 A F E -D 75 0A 18 -8,-0.5 14,-0.2 -11,-0.4 3,-0.1 -0.900 17.8-179.9 -99.9 122.3 5.4 1.8 9.3 62 71 A Y E - 0 0 117 12,-2.7 2,-0.3 -2,-0.5 13,-0.1 0.698 55.7 -79.0 -94.8 -24.5 4.4 2.3 5.7 63 72 A G E -D 74 0A 20 11,-1.0 11,-2.8 2,-0.0 -1,-0.4 -0.894 39.8-102.9 149.5-177.6 1.6 -0.3 5.6 64 73 A H E -D 73 0A 77 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.952 15.2-159.1-140.0 159.0 0.8 -4.0 5.3 65 74 A R E -D 72 0A 40 7,-1.7 7,-2.6 -2,-0.3 2,-0.5 -0.997 10.0-147.0-140.6 138.4 -0.5 -6.6 2.7 66 75 A R E -D 71 0A 171 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.946 11.5-177.3-111.2 122.1 -2.1 -10.0 3.2 67 76 A E E > -D 70 0A 133 3,-2.6 3,-1.3 -2,-0.5 2,-0.7 -0.775 66.1 -73.3-116.6 76.7 -1.4 -12.7 0.6 68 77 A G T 3 S- 0 0 54 -2,-0.5 0, 0.0 1,-0.3 0, 0.0 -0.594 117.3 -4.1 74.2-106.0 -3.6 -15.5 2.0 69 78 A N T 3 S+ 0 0 63 -2,-0.7 2,-0.4 -29,-0.1 -1,-0.3 0.778 119.6 83.1 -87.5 -31.3 -1.8 -16.9 5.1 70 79 A I E < - D 0 67A 57 -3,-1.3 -3,-2.6 -30,-0.1 2,-0.4 -0.660 63.2-155.6 -86.0 128.1 1.4 -14.7 4.8 71 80 A Q E -CD 38 66A 19 -33,-2.2 -33,-2.4 -2,-0.4 2,-0.5 -0.831 2.7-155.6-100.9 134.9 1.5 -11.1 6.1 72 81 A Y E -CD 37 65A 47 -7,-2.6 -7,-1.7 -2,-0.4 2,-0.6 -0.960 5.0-165.3-115.9 113.1 3.9 -8.5 4.7 73 82 A L E -CD 36 64A 0 -37,-2.8 -37,-3.1 -2,-0.5 2,-0.7 -0.902 10.5-149.1-102.4 118.7 4.8 -5.5 7.0 74 83 A F E +CD 35 63A 41 -11,-2.8 -12,-2.7 -2,-0.6 -11,-1.0 -0.818 27.0 174.7 -93.1 113.3 6.5 -2.6 5.2 75 84 A L E -CD 34 61A 21 -41,-3.5 -41,-3.3 -2,-0.7 -14,-0.2 -0.885 38.9 -87.5-124.3 155.1 9.0 -0.9 7.5 76 85 A E E -C 33 0A 29 -16,-2.7 2,-0.3 -2,-0.3 -43,-0.2 -0.347 45.8-128.0 -58.8 121.8 11.5 1.9 7.3 77 86 A Y - 0 0 63 -45,-0.6 2,-0.6 -2,-0.1 -1,-0.1 -0.607 16.1-158.7 -77.9 136.2 14.9 0.5 6.2 78 87 A C > - 0 0 8 -2,-0.3 3,-1.3 52,-0.1 51,-0.3 -0.941 4.1-169.2-118.5 98.9 17.8 1.4 8.5 79 88 A S T 3 S+ 0 0 62 -2,-0.6 51,-0.2 1,-0.2 -1,-0.1 0.694 78.7 68.5 -65.8 -21.6 21.1 1.0 6.5 80 89 A G T 3 S- 0 0 21 49,-2.1 -1,-0.2 1,-0.2 50,-0.2 0.485 93.5-147.9 -76.1 -5.1 23.4 1.3 9.6 81 90 A G E < -F 129 0B 32 -3,-1.3 48,-2.6 48,-0.6 2,-0.3 -0.332 44.2 -12.5 72.1-151.0 22.2 -2.0 11.0 82 91 A E E > -F 128 0B 67 46,-0.2 3,-1.3 1,-0.1 46,-0.2 -0.619 47.2-134.3 -91.1 143.3 22.0 -2.7 14.7 83 92 A L G > S+ 0 0 0 44,-3.1 3,-2.5 41,-0.8 4,-0.4 0.829 104.3 75.1 -57.0 -33.0 23.4 -0.7 17.6 84 93 A F G > S+ 0 0 97 40,-1.3 3,-1.0 43,-0.3 -1,-0.3 0.822 92.0 51.5 -47.8 -42.3 24.6 -4.1 18.9 85 94 A D G < S+ 0 0 117 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.385 100.6 61.9 -83.9 3.7 27.4 -4.2 16.2 86 95 A R G < S+ 0 0 86 -3,-2.5 2,-0.6 -4,-0.1 -1,-0.2 0.423 86.5 89.5 -99.6 -5.8 28.6 -0.7 17.2 87 96 A I S < S- 0 0 24 -3,-1.0 6,-0.2 -4,-0.4 105,-0.1 -0.854 74.1-145.0 -95.0 115.1 29.4 -2.1 20.7 88 97 A E B >> -H 92 0C 120 4,-3.0 4,-2.6 -2,-0.6 3,-2.1 -0.716 33.0-104.0 -80.1 123.2 33.0 -3.5 20.8 89 98 A P T 34 S- 0 0 108 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.259 101.3 -0.5 -54.5 133.3 33.0 -6.6 23.2 90 99 A D T 34 S+ 0 0 91 105,-3.3 105,-0.2 1,-0.2 106,-0.1 0.322 135.9 57.3 69.0 -0.9 34.5 -5.7 26.6 91 100 A I T <4 S- 0 0 94 -3,-2.1 2,-0.5 104,-0.2 104,-0.3 0.736 77.6-163.5-118.5 -55.0 35.2 -2.1 25.4 92 101 A G B < -H 88 0C 2 -4,-2.6 -4,-3.0 102,-0.3 101,-0.2 -0.892 37.4 -66.3 104.0-122.3 31.9 -0.5 24.3 93 102 A M - 0 0 23 99,-1.1 5,-0.1 -2,-0.5 -6,-0.1 -0.953 63.8 -59.5-159.4 165.6 32.2 2.7 22.2 94 103 A P >> - 0 0 79 0, 0.0 4,-1.9 0, 0.0 3,-0.6 -0.325 50.2-124.1 -56.3 134.8 33.4 6.4 22.6 95 104 A E H 3> S+ 0 0 44 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.812 109.6 56.2 -51.5 -39.5 31.4 8.1 25.4 96 105 A P H 3> S+ 0 0 37 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.895 108.8 48.3 -64.1 -36.7 30.2 11.0 23.1 97 106 A D H <> S+ 0 0 48 -3,-0.6 4,-2.5 2,-0.2 -2,-0.2 0.924 112.1 48.4 -63.0 -47.4 28.7 8.3 20.7 98 107 A A H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.863 111.4 51.1 -61.7 -37.7 27.0 6.5 23.6 99 108 A Q H X S+ 0 0 8 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.939 110.7 47.5 -65.7 -46.7 25.6 9.9 24.9 100 109 A R H X S+ 0 0 59 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.911 114.3 46.7 -59.8 -45.5 24.2 10.8 21.4 101 110 A F H X S+ 0 0 7 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.852 112.1 51.3 -65.0 -36.7 22.6 7.3 21.0 102 111 A F H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.862 108.3 51.5 -68.7 -38.6 21.2 7.6 24.6 103 112 A H H X S+ 0 0 59 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.940 113.4 44.9 -60.2 -46.6 19.7 11.1 23.8 104 113 A Q H X S+ 0 0 27 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.873 111.4 53.2 -68.8 -33.3 17.9 9.6 20.7 105 114 A L H X S+ 0 0 1 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.920 109.7 48.5 -65.8 -43.6 16.8 6.5 22.7 106 115 A M H X S+ 0 0 0 -4,-2.3 4,-3.1 2,-0.2 5,-0.2 0.899 109.4 52.5 -62.1 -43.6 15.2 8.8 25.3 107 116 A A H X S+ 0 0 33 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.933 112.7 45.8 -58.3 -45.2 13.4 10.8 22.6 108 117 A G H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.911 115.7 43.9 -61.9 -48.4 12.0 7.6 21.1 109 118 A V H X S+ 0 0 1 -4,-2.4 4,-2.9 2,-0.2 5,-0.3 0.885 111.2 54.6 -67.8 -44.2 10.9 6.2 24.6 110 119 A V H X S+ 0 0 51 -4,-3.1 4,-2.2 2,-0.2 -1,-0.2 0.902 110.7 48.4 -51.8 -46.4 9.4 9.6 25.7 111 120 A Y H X S+ 0 0 50 -4,-1.9 4,-1.5 -5,-0.2 -2,-0.2 0.950 113.1 44.8 -61.1 -54.4 7.4 9.5 22.4 112 121 A L H <>S+ 0 0 2 -4,-2.1 5,-3.4 1,-0.2 3,-0.4 0.905 115.3 47.1 -58.2 -47.3 6.1 5.9 22.9 113 122 A H H ><5S+ 0 0 7 -4,-2.9 3,-1.6 3,-0.2 -1,-0.2 0.886 107.7 58.5 -63.7 -37.3 5.3 6.5 26.6 114 123 A G H 3<5S+ 0 0 57 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.824 109.0 43.3 -60.6 -33.6 3.5 9.8 25.7 115 124 A I T 3<5S- 0 0 56 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.298 124.9-105.7 -95.9 11.6 1.1 7.8 23.3 116 125 A G T < 5S+ 0 0 1 -3,-1.6 30,-2.1 1,-0.2 31,-1.2 0.738 76.2 134.8 74.5 26.6 0.7 5.1 26.0 117 126 A I E < -I 145 0D 0 -5,-3.4 2,-0.5 28,-0.2 -1,-0.2 -0.913 37.2-164.8-109.3 136.3 2.9 2.5 24.3 118 127 A T E -I 144 0D 1 26,-2.3 26,-1.9 -2,-0.4 60,-0.1 -0.976 9.7-158.6-116.8 127.4 5.6 0.3 26.0 119 128 A H - 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0 0 0 -2,-0.2 3,-1.2 1,-0.1 4,-0.5 -0.442 25.3-118.0 -70.2 148.0 13.8 -4.8 35.5 167 176 A P H >> S+ 0 0 6 0, 0.0 3,-1.0 0, 0.0 4,-0.9 0.780 109.3 66.9 -62.2 -27.1 13.9 -6.8 38.8 168 177 A E H 3> S+ 0 0 4 1,-0.2 4,-3.2 71,-0.2 3,-0.1 0.784 91.4 63.8 -63.9 -27.1 10.1 -6.1 39.6 169 178 A L H <4 S+ 0 0 11 -3,-1.2 -1,-0.2 1,-0.2 6,-0.0 0.802 110.0 38.5 -64.5 -32.6 9.1 -8.3 36.6 170 179 A L H << S+ 0 0 61 -3,-1.0 -1,-0.2 -4,-0.5 -2,-0.2 0.603 126.4 36.1 -91.4 -16.0 10.7 -11.3 38.4 171 180 A K H < S+ 0 0 74 -4,-0.9 2,-0.3 1,-0.1 -2,-0.2 0.736 108.1 57.5-108.7 -29.7 9.5 -10.3 41.9 172 181 A R < - 0 0 172 -4,-3.2 -1,-0.1 -5,-0.1 3,-0.1 -0.845 61.8-142.8-113.4 147.6 6.0 -8.8 41.6 173 182 A R S S+ 0 0 185 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.856 94.1 26.4 -69.2 -39.8 2.7 -10.0 40.2 174 183 A E S S+ 0 0 79 -6,-0.0 2,-0.3 -18,-0.0 -18,-0.2 -0.954 70.2 170.2-128.0 149.0 2.0 -6.4 38.8 175 184 A F B -K 155 0F 13 -20,-2.1 -20,-2.6 -2,-0.3 2,-0.2 -0.994 38.2 -98.1-154.6 155.5 4.2 -3.5 37.8 176 185 A H > - 0 0 80 -2,-0.3 4,-0.6 -22,-0.2 -22,-0.1 -0.544 30.1-139.9 -73.7 136.7 4.2 -0.1 36.1 177 186 A A H > S+ 0 0 0 -24,-0.3 4,-1.3 -2,-0.2 3,-0.5 0.876 91.3 59.0 -66.3 -46.2 5.2 -0.2 32.4 178 187 A E H > S+ 0 0 62 1,-0.2 4,-2.1 2,-0.2 3,-0.3 0.895 101.0 51.0 -60.1 -47.5 7.4 3.0 32.2 179 188 A P H > S+ 0 0 27 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.813 106.3 59.3 -62.2 -23.8 10.1 2.1 34.9 180 189 A V H X S+ 0 0 15 -4,-0.6 4,-2.0 -3,-0.5 -2,-0.2 0.926 108.2 42.7 -66.4 -46.8 10.6 -1.3 33.1 181 190 A D H X S+ 0 0 2 -4,-1.3 4,-2.0 -3,-0.3 -1,-0.2 0.845 111.7 55.4 -66.7 -36.8 11.6 0.5 29.8 182 191 A V H X S+ 0 0 6 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.946 108.2 49.7 -58.6 -48.1 13.7 3.1 31.8 183 192 A W H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 3,-0.3 0.922 109.4 48.8 -55.4 -55.4 15.6 0.1 33.4 184 193 A S H X S+ 0 0 6 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.875 109.0 55.0 -57.3 -36.6 16.3 -1.7 30.0 185 194 A C H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.884 106.0 52.2 -62.2 -39.2 17.6 1.7 28.7 186 195 A G H X S+ 0 0 0 -4,-1.9 4,-2.4 -3,-0.3 -2,-0.2 0.886 109.2 48.7 -63.4 -39.8 20.0 1.8 31.6 187 196 A I H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.890 110.6 51.2 -67.9 -38.0 21.3 -1.7 30.7 188 197 A V H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.936 110.6 48.8 -62.2 -44.7 21.7 -0.5 27.0 189 198 A L H X S+ 0 0 0 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.925 110.5 51.0 -61.6 -42.0 23.7 2.5 28.3 190 199 A T H X S+ 0 0 0 -4,-2.4 4,-1.7 2,-0.2 5,-0.3 0.929 111.2 48.5 -56.6 -48.8 25.8 0.1 30.5 191 200 A A H X S+ 0 0 5 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.902 110.4 51.7 -61.3 -43.2 26.5 -2.1 27.3 192 201 A M H < S+ 0 0 1 -4,-2.7 -99,-1.1 1,-0.2 -1,-0.2 0.842 116.9 38.5 -62.7 -37.5 27.4 1.0 25.2 193 202 A L H < S+ 0 0 15 -4,-1.9 -1,-0.2 -101,-0.2 -2,-0.2 0.643 131.8 22.6 -93.6 -12.1 30.0 2.2 27.8 194 203 A A H < S- 0 0 0 -4,-1.7 -102,-0.3 2,-0.2 -3,-0.2 0.515 89.9-128.6-129.5 -10.2 31.5 -1.2 28.9 195 204 A G S < S+ 0 0 12 -4,-2.4 -105,-3.3 -5,-0.3 2,-0.3 0.795 80.5 79.8 62.9 29.2 30.9 -3.6 26.1 196 205 A E S S- 0 0 61 -6,-0.3 -2,-0.2 -107,-0.2 -1,-0.2 -0.971 80.4-112.6-159.0 155.7 29.4 -6.1 28.5 197 206 A L - 0 0 63 -2,-0.3 3,-0.1 1,-0.1 -33,-0.1 -0.746 23.2-137.5 -91.6 136.7 26.1 -6.9 30.4 198 207 A P S S+ 0 0 7 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.832 77.7 0.2 -69.1 -31.2 26.3 -6.5 34.2 199 208 A W - 0 0 6 -36,-0.2 7,-0.0 9,-0.1 -3,-0.0 -0.985 59.6-120.4-152.7 159.7 24.3 -9.7 35.0 200 209 A D S S- 0 0 125 -2,-0.3 -36,-0.1 1,-0.3 -1,-0.1 0.808 102.6 -15.0 -65.4 -33.3 22.4 -12.7 33.4 201 210 A Q S S- 0 0 65 2,-0.1 2,-1.7 -38,-0.1 -1,-0.3 -0.946 74.2-102.2-166.7 153.9 19.3 -11.4 35.3 202 211 A P S S+ 0 0 4 0, 0.0 2,-0.3 0, 0.0 -32,-0.2 -0.467 72.1 125.3 -89.3 72.6 18.5 -8.9 38.2 203 212 A S S > S- 0 0 24 -2,-1.7 3,-1.9 1,-0.1 6,-0.3 -0.912 70.7-119.5-124.4 153.7 17.9 -11.4 41.0 204 213 A D T 3 S+ 0 0 103 -2,-0.3 6,-0.2 1,-0.3 -1,-0.1 0.776 114.0 64.2 -60.7 -26.3 19.5 -11.7 44.5 205 214 A S T 3 S+ 0 0 112 4,-0.1 2,-0.7 5,-0.0 -1,-0.3 0.557 85.2 88.8 -72.5 -9.6 20.8 -15.2 43.6 206 215 A C S X> S- 0 0 13 -3,-1.9 4,-2.2 1,-0.2 3,-0.6 -0.855 70.2-155.8 -93.2 106.6 22.9 -13.4 40.9 207 216 A Q H 3> S+ 0 0 119 -2,-0.7 4,-2.5 1,-0.2 -1,-0.2 0.855 93.3 53.0 -49.8 -44.4 26.3 -12.5 42.5 208 217 A E H 3> S+ 0 0 97 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.830 109.8 48.2 -64.0 -34.7 26.9 -9.6 40.0 209 218 A Y H <> S+ 0 0 0 -3,-0.6 4,-1.9 -6,-0.3 -2,-0.2 0.910 111.7 49.4 -73.5 -39.4 23.5 -8.1 40.8 210 219 A S H X S+ 0 0 23 -4,-2.2 4,-1.4 -7,-0.3 -2,-0.2 0.887 108.5 54.2 -62.6 -41.6 24.2 -8.4 44.6 211 220 A D H <>S+ 0 0 25 -4,-2.5 5,-2.3 1,-0.2 -1,-0.2 0.897 108.4 49.1 -58.6 -45.2 27.6 -6.7 44.1 212 221 A W H ><5S+ 0 0 10 -4,-1.6 3,-1.7 1,-0.2 -1,-0.2 0.876 109.4 50.1 -63.0 -45.8 25.9 -3.7 42.4 213 222 A K H 3<5S+ 0 0 73 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.799 110.1 52.3 -64.9 -24.8 23.3 -3.3 45.1 214 223 A E T 3<5S- 0 0 124 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.252 118.7-119.6 -91.0 7.2 26.2 -3.4 47.6 215 224 A K T < 5 + 0 0 146 -3,-1.7 2,-1.7 1,-0.2 -3,-0.2 0.774 53.7 161.0 56.8 43.2 27.8 -0.6 45.4 216 225 A K > < + 0 0 53 -5,-2.3 3,-1.3 1,-0.2 -1,-0.2 -0.498 5.7 156.7 -88.9 68.6 31.0 -2.5 44.5 217 226 A T T 3 + 0 0 42 -2,-1.7 -1,-0.2 1,-0.3 -5,-0.1 0.383 57.3 78.5 -81.4 6.3 31.7 -0.2 41.5 218 227 A Y T 3 S+ 0 0 166 -3,-0.1 -1,-0.3 4,-0.1 2,-0.2 0.503 87.1 79.6 -85.5 -10.7 35.5 -1.2 41.5 219 228 A L S <> S- 0 0 63 -3,-1.3 4,-1.7 1,-0.1 3,-0.2 -0.523 92.7 -55.2 -90.7 163.7 34.3 -4.4 39.7 220 229 A N T 4 S+ 0 0 95 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.521 114.8 19.6 -77.2 143.9 33.5 -4.8 36.0 221 230 A P T >4 S+ 0 0 2 0, 0.0 3,-1.5 0, 0.0 4,-0.3 -0.997 126.0 52.0 -84.7 -12.4 31.5 -3.5 34.1 222 231 A W G >4 S+ 0 0 8 1,-0.3 3,-1.4 2,-0.2 -2,-0.2 0.735 98.9 64.9 -58.7 -33.0 31.3 -0.4 36.5 223 232 A K G 3< S+ 0 0 58 -4,-1.7 -1,-0.3 1,-0.3 -3,-0.1 0.762 100.0 53.6 -62.8 -29.7 35.1 0.1 36.7 224 233 A K G < S+ 0 0 68 -3,-1.5 2,-0.4 -5,-0.1 -1,-0.3 0.510 94.5 87.6 -81.4 -10.5 35.2 0.9 32.9 225 234 A I S < S- 0 0 13 -3,-1.4 -31,-0.1 -4,-0.3 -35,-0.0 -0.828 81.4-118.3-101.1 131.6 32.6 3.7 33.2 226 235 A D > - 0 0 73 -2,-0.4 4,-2.1 1,-0.1 5,-0.2 -0.198 30.3-109.3 -60.1 152.4 33.4 7.3 34.0 227 236 A S H > S+ 0 0 83 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.792 113.2 55.9 -55.4 -40.1 32.0 8.8 37.3 228 237 A A H > S+ 0 0 2 2,-0.2 4,-1.3 1,-0.2 27,-0.4 0.978 114.3 36.0 -65.8 -55.9 29.4 11.1 35.5 229 238 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -2,-0.2 0.892 116.3 57.6 -64.4 -31.2 27.6 8.4 33.4 230 239 A L H X S+ 0 0 19 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.866 101.7 54.5 -62.7 -37.1 28.0 6.0 36.4 231 240 A A H X S+ 0 0 42 -4,-1.9 4,-0.7 -3,-0.3 -1,-0.2 0.843 108.5 49.1 -65.3 -36.1 26.1 8.4 38.6 232 241 A L H >X S+ 0 0 0 -4,-1.3 4,-1.6 2,-0.2 3,-1.3 0.948 109.4 51.2 -66.9 -47.1 23.3 8.4 36.1 233 242 A L H 3X S+ 0 0 0 -4,-2.4 4,-3.0 1,-0.3 -2,-0.2 0.834 103.1 60.2 -58.9 -32.5 23.3 4.5 36.1 234 243 A H H 3< S+ 0 0 61 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.771 109.7 43.3 -62.9 -31.3 23.1 4.6 40.0 235 244 A K H << S+ 0 0 81 -3,-1.3 10,-1.9 -4,-0.7 3,-0.3 0.750 118.6 43.2 -85.5 -29.2 19.8 6.4 39.5 236 245 A I H < S+ 0 0 0 -4,-1.6 2,-1.7 1,-0.2 -2,-0.2 0.912 106.8 57.3 -81.3 -50.2 18.4 4.2 36.7 237 246 A L S < S+ 0 0 5 -4,-3.0 2,-0.5 -5,-0.2 -1,-0.2 -0.321 74.4 140.7 -85.4 57.3 19.4 0.7 38.0 238 247 A V - 0 0 39 -2,-1.7 6,-0.2 -3,-0.3 5,-0.1 -0.896 50.4-142.4-101.1 120.0 17.5 1.2 41.3 239 248 A E S S+ 0 0 79 -2,-0.5 -71,-0.2 4,-0.1 -1,-0.1 0.846 86.4 72.8 -53.2 -44.9 15.7 -2.0 42.4 240 249 A N S >> S- 0 0 86 1,-0.2 4,-1.1 -73,-0.1 3,-0.7 -0.669 71.5-157.3 -76.4 115.2 12.6 -0.2 43.7 241 250 A P T 34 S+ 0 0 31 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.773 91.9 57.0 -65.0 -26.6 10.7 0.9 40.5 242 251 A S T 34 S+ 0 0 105 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.746 112.5 41.1 -73.8 -23.0 8.8 3.7 42.5 243 252 A A T <4 S+ 0 0 67 -3,-0.7 -1,-0.2 -5,-0.1 3,-0.1 0.582 92.5 110.4 -99.2 -11.8 12.2 5.2 43.6 244 253 A R S < S- 0 0 8 -4,-1.1 -8,-0.2 -6,-0.2 -9,-0.1 -0.279 81.9 -95.5 -62.2 145.9 13.8 4.7 40.1 245 254 A I - 0 0 21 -10,-1.9 2,-0.2 -13,-0.1 -1,-0.1 -0.324 37.5-136.1 -64.9 141.3 14.6 7.9 38.1 246 255 A T > - 0 0 73 -3,-0.1 4,-1.7 1,-0.1 3,-0.2 -0.556 25.5-105.6 -91.7 165.3 11.9 8.9 35.6 247 256 A I H > S+ 0 0 13 2,-0.2 4,-2.1 1,-0.2 3,-0.2 0.923 119.4 57.8 -62.1 -45.2 12.7 10.1 32.1 248 257 A P H 4 S+ 0 0 84 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.888 111.6 44.6 -53.2 -34.9 11.9 13.9 32.9 249 258 A D H >4 S+ 0 0 77 -3,-0.2 3,-1.0 1,-0.2 4,-0.5 0.816 106.1 58.6 -78.6 -28.9 14.6 13.6 35.7 250 259 A I H >< S+ 0 0 0 -4,-1.7 3,-1.0 1,-0.2 -1,-0.2 0.862 101.0 58.4 -63.9 -34.7 17.1 11.7 33.3 251 260 A K T 3< S+ 0 0 89 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.661 106.8 47.9 -69.4 -14.5 16.9 14.8 31.1 252 261 A K T < S+ 0 0 158 -3,-1.0 -1,-0.2 -4,-0.3 -2,-0.2 0.455 85.2 119.7-100.8 -8.8 18.1 16.9 34.1 253 262 A D <> - 0 0 7 -3,-1.0 4,-1.4 -4,-0.5 5,-0.1 -0.308 69.1-126.4 -62.3 144.4 21.0 14.5 34.9 254 263 A R T 4 S+ 0 0 159 2,-0.2 3,-0.2 1,-0.2 -1,-0.1 0.889 108.0 43.5 -60.4 -50.8 24.5 16.1 34.7 255 264 A W T >4 S+ 0 0 0 -27,-0.4 3,-1.7 1,-0.2 -1,-0.2 0.898 109.0 59.2 -65.2 -39.8 26.1 13.6 32.3 256 265 A Y T 34 S+ 0 0 23 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.859 115.1 36.6 -53.2 -38.5 23.0 13.6 30.1 257 266 A N T 3< S+ 0 0 99 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.262 89.8 121.4 -99.5 11.6 23.6 17.4 29.7 258 267 A K < - 0 0 76 -3,-1.7 2,-0.3 -5,-0.1 -3,-0.0 -0.630 67.9-122.6 -78.0 125.8 27.4 17.2 29.6 259 268 A P + 0 0 122 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.504 61.5 130.1 -69.4 121.9 28.9 18.6 26.3 260 269 A L + 0 0 53 -2,-0.3 2,-0.4 1,-0.2 -163,-0.1 0.510 45.2 75.6-135.7 -40.7 30.9 15.8 24.8 261 270 A K - 0 0 98 -165,-0.2 -1,-0.2 -166,-0.1 2,-0.2 -0.793 59.1-147.0-103.4 126.7 30.0 15.4 21.1 262 271 A K - 0 0 188 -2,-0.4 3,-0.1 1,-0.1 0, 0.0 -0.524 37.4 -99.3 -78.4 149.1 30.8 17.4 18.1 263 272 A G - 0 0 69 -2,-0.2 -1,-0.1 1,-0.2 3,-0.1 -0.075 61.0 -59.3 -63.3 168.7 28.2 17.6 15.3 264 273 A A S S- 0 0 104 1,-0.1 2,-0.3 -132,-0.0 -1,-0.2 -0.310 70.4 -94.9 -54.8 127.4 28.4 15.4 12.1 265 274 A K - 0 0 111 -3,-0.1 -1,-0.1 1,-0.1 -3,-0.0 -0.329 47.5-160.6 -52.4 107.3 31.7 16.2 10.3 266 275 A R - 0 0 84 -2,-0.3 -1,-0.1 -3,-0.1 2,-0.1 -0.721 26.3 -97.1 -93.0 143.2 30.8 18.8 7.7 267 276 A P + 0 0 136 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.356 50.7 173.1 -65.2 137.8 33.1 19.5 4.6 268 277 A R - 0 0 97 -2,-0.1 2,-0.3 2,-0.0 0, 0.0 -0.982 19.1-160.8-145.3 153.6 35.5 22.5 5.0 269 278 A V - 0 0 144 -2,-0.3 2,-0.3 2,-0.0 0, 0.0 -0.900 16.7-130.7-130.8 159.4 38.5 24.2 3.2 270 279 A T 0 0 139 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.752 360.0 360.0-115.7 161.7 41.2 26.6 4.4 271 280 A S 0 0 181 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.540 360.0 360.0 67.5 360.0 42.7 30.0 3.1