==== 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 4FT3 . 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 . 271 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14400.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 66.8 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 . 51 18.8 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 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 23.6 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 1 1 0 0 0 0 0 0 1 0 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 1 3 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 0 142 0, 0.0 3,-1.0 0, 0.0 27,-0.1 0.000 360.0 360.0 360.0 123.9 3.1 4.9 -13.1 2 4 A P T 3 + 0 0 94 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.349 360.0 13.9 -67.7 149.0 3.5 1.1 -13.9 3 5 A F T > S+ 0 0 113 1,-0.1 3,-1.0 25,-0.0 25,-0.4 0.426 83.2 120.3 70.2 9.2 5.6 -1.3 -11.7 4 6 A V T < S+ 0 0 46 -3,-1.0 25,-0.1 1,-0.2 24,-0.1 0.714 72.5 57.8 -72.1 -20.6 5.9 1.2 -8.7 5 7 A E T 3 S+ 0 0 162 21,-0.1 2,-0.4 22,-0.1 -1,-0.2 0.549 86.4 98.3 -84.5 -9.1 4.1 -1.4 -6.5 6 8 A D < - 0 0 75 -3,-1.0 21,-2.5 2,-0.0 2,-0.4 -0.709 51.6-175.2 -88.5 127.7 6.8 -4.1 -7.2 7 9 A W E -A 26 0A 66 -2,-0.4 2,-0.5 19,-0.2 19,-0.2 -0.987 15.9-142.9-122.3 128.1 9.6 -4.5 -4.6 8 10 A D E -A 25 0A 87 17,-3.1 17,-2.8 -2,-0.4 2,-0.7 -0.808 11.2-138.3 -93.7 130.3 12.6 -6.9 -5.1 9 11 A L E +A 24 0A 90 -2,-0.5 15,-0.2 15,-0.2 3,-0.1 -0.810 33.7 167.0 -85.9 110.4 13.8 -8.8 -2.1 10 12 A V E + 0 0 83 13,-2.7 2,-0.3 -2,-0.7 -1,-0.2 0.670 52.1 8.0-107.6 -21.4 17.6 -8.4 -2.6 11 13 A Q E -A 23 0A 103 12,-0.8 12,-3.2 0, 0.0 2,-0.5 -0.973 66.7-111.0-162.3 149.7 19.3 -9.5 0.8 12 14 A T E +A 22 0A 87 -2,-0.3 10,-0.2 10,-0.2 3,-0.1 -0.717 28.3 179.7 -81.8 118.9 18.5 -11.1 4.2 13 15 A L E - 0 0 69 8,-2.9 2,-0.3 -2,-0.5 9,-0.2 0.891 64.8 -22.4 -85.3 -46.0 19.0 -8.4 6.9 14 16 A G E -A 21 0A 26 7,-1.6 7,-2.5 2,-0.0 -1,-0.4 -0.930 52.2-138.9-156.0 172.4 18.1 -10.7 9.8 15 17 A E E +A 20 0A 90 -2,-0.3 5,-0.3 5,-0.3 2,-0.2 -0.946 25.6 165.6-147.8 119.8 16.3 -13.9 10.9 16 18 A G - 0 0 60 3,-2.9 -2,-0.0 -2,-0.3 0, 0.0 -0.441 52.1 -90.4-117.6-170.0 14.2 -14.4 14.0 17 19 A A S S+ 0 0 117 1,-0.2 3,-0.1 -2,-0.2 -1,-0.0 0.844 125.3 52.6 -74.8 -35.6 11.6 -16.8 15.5 18 20 A Y S S- 0 0 53 1,-0.1 21,-0.8 20,-0.1 2,-0.3 0.674 127.4 -89.0 -72.6 -19.8 8.7 -14.9 13.9 19 21 A G E - B 0 38A 29 19,-0.2 -3,-2.9 2,-0.0 2,-0.3 -0.989 59.0 -40.2 150.6-139.2 10.5 -15.1 10.5 20 22 A E E -AB 15 37A 29 17,-1.3 17,-3.3 -2,-0.3 2,-0.5 -0.930 31.5-136.3-131.6 153.8 13.0 -13.1 8.5 21 23 A V E -AB 14 36A 46 -7,-2.5 -8,-2.9 -2,-0.3 -7,-1.6 -0.956 29.1-171.4-108.7 116.6 13.8 -9.4 7.7 22 24 A Q E -AB 12 35A 34 13,-3.1 13,-3.4 -2,-0.5 2,-0.5 -0.837 26.2-120.2-108.2 149.8 14.6 -8.8 4.0 23 25 A L E -AB 11 34A 11 -12,-3.2 -13,-2.7 -2,-0.3 -12,-0.8 -0.794 32.4-161.4 -85.9 122.6 15.9 -5.7 2.2 24 26 A A E -AB 9 33A 0 9,-3.3 9,-2.4 -2,-0.5 2,-0.4 -0.929 5.6-164.6-109.9 131.1 13.3 -4.7 -0.4 25 27 A V E -AB 8 32A 31 -17,-2.8 -17,-3.1 -2,-0.4 7,-0.2 -0.971 25.9-117.0-117.8 127.6 14.2 -2.4 -3.3 26 28 A N E > -A 7 0A 6 5,-2.3 4,-1.2 -2,-0.4 -19,-0.2 -0.442 16.5-138.1 -66.6 130.5 11.5 -0.6 -5.4 27 29 A R T 4 S+ 0 0 121 -21,-2.5 -23,-0.1 -24,-0.3 -1,-0.1 0.844 98.6 24.0 -56.5 -38.9 11.6 -1.8 -9.1 28 30 A V T 4 S+ 0 0 62 -25,-0.4 -1,-0.1 -22,-0.4 -24,-0.1 0.933 134.4 28.6 -93.1 -62.1 11.0 1.8 -10.4 29 31 A T T 4 S- 0 0 87 -25,-0.1 -2,-0.1 2,-0.1 3,-0.1 0.661 88.2-136.4 -79.0 -24.2 12.2 4.3 -7.7 30 32 A E < + 0 0 149 -4,-1.2 2,-0.1 1,-0.3 -3,-0.1 0.565 44.7 161.8 68.5 19.0 14.9 2.1 -6.1 31 33 A E - 0 0 97 -6,-0.1 -5,-2.3 1,-0.1 2,-0.5 -0.432 33.0-136.4 -65.1 131.6 13.7 3.2 -2.6 32 34 A A E +B 25 0A 35 -7,-0.2 46,-0.5 -2,-0.1 2,-0.3 -0.871 31.7 162.4-101.9 129.2 14.9 0.8 0.0 33 35 A V E -BC 24 77A 1 -9,-2.4 -9,-3.3 -2,-0.5 2,-0.4 -0.922 36.0-116.2-133.4 159.2 12.6 -0.5 2.8 34 36 A A E -BC 23 76A 7 42,-3.3 42,-3.1 -2,-0.3 2,-0.5 -0.812 23.0-153.0 -99.0 139.9 12.9 -3.5 5.1 35 37 A V E -BC 22 75A 2 -13,-3.4 -13,-3.1 -2,-0.4 2,-0.6 -0.968 1.2-155.4-118.6 118.6 10.3 -6.3 4.9 36 38 A K E -BC 21 74A 25 38,-2.3 38,-2.9 -2,-0.5 2,-0.6 -0.848 11.8-155.9 -90.6 117.0 9.5 -8.4 8.0 37 39 A I E -BC 20 73A 34 -17,-3.3 -17,-1.3 -2,-0.6 2,-0.6 -0.903 11.7-175.4-101.1 112.4 8.1 -11.8 6.8 38 40 A V E -BC 19 72A 13 34,-2.7 34,-2.4 -2,-0.6 2,-1.6 -0.927 14.8-157.8-116.3 105.4 5.9 -13.4 9.5 39 41 A D E C 0 71A 115 -21,-0.8 32,-0.2 -2,-0.6 -2,-0.0 -0.632 360.0 360.0 -81.3 81.1 4.6 -16.9 8.7 40 42 A M 0 0 133 -2,-1.6 -1,-0.2 30,-1.1 31,-0.1 0.885 360.0 360.0 -76.8 360.0 1.6 -16.9 11.1 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 50 A E > 0 0 116 0, 0.0 4,-1.3 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -36.8 -3.1 -12.0 17.2 43 51 A N H > + 0 0 86 2,-0.2 4,-0.8 1,-0.2 -3,-0.0 0.870 360.0 31.3 -63.5 -41.7 0.6 -11.7 17.9 44 52 A I H > S+ 0 0 11 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.738 111.1 67.0 -87.9 -27.5 1.4 -9.9 14.6 45 53 A K H > S+ 0 0 52 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.790 104.9 44.8 -62.8 -30.3 -2.1 -8.2 14.7 46 54 A K H X S+ 0 0 79 -4,-1.3 4,-3.0 2,-0.2 5,-0.2 0.857 110.5 52.9 -79.1 -41.8 -1.0 -6.2 17.8 47 55 A E H X S+ 0 0 11 -4,-0.8 4,-2.2 2,-0.2 -2,-0.2 0.884 112.9 45.4 -59.6 -41.7 2.5 -5.4 16.2 48 56 A I H X S+ 0 0 9 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.924 114.1 48.5 -66.1 -50.3 0.6 -4.0 13.1 49 57 A C H < S+ 0 0 82 -4,-1.6 4,-0.5 2,-0.2 -2,-0.2 0.886 114.7 44.6 -59.7 -45.1 -1.9 -2.0 15.3 50 58 A I H >X S+ 0 0 5 -4,-3.0 3,-1.5 1,-0.2 4,-0.6 0.933 111.7 53.7 -67.0 -42.6 0.9 -0.6 17.5 51 59 A N H >< S+ 0 0 5 -4,-2.2 3,-0.8 1,-0.3 11,-0.3 0.810 100.6 60.5 -60.8 -33.9 3.1 0.3 14.4 52 60 A K T 3< S+ 0 0 133 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.660 104.4 51.8 -66.8 -19.6 0.1 2.2 12.8 53 61 A M T <4 S+ 0 0 88 -3,-1.5 2,-0.4 -4,-0.5 -1,-0.2 0.639 91.3 97.2 -86.6 -24.0 0.2 4.6 15.9 54 62 A L << + 0 0 15 -3,-0.8 8,-0.4 -4,-0.6 2,-0.2 -0.616 31.7 151.2 -86.2 131.2 4.0 5.4 15.6 55 63 A N + 0 0 118 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.708 26.7 121.2-157.2 90.8 5.5 8.5 14.0 56 64 A H > - 0 0 29 3,-0.4 3,-1.7 -2,-0.2 53,-0.0 -0.968 63.6-122.3-156.1 144.3 8.8 9.7 15.4 57 65 A E T 3 S+ 0 0 121 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.611 115.6 46.9 -61.8 -19.1 12.4 10.3 14.0 58 66 A N T 3 S+ 0 0 15 79,-0.1 80,-2.1 2,-0.1 2,-0.4 0.076 101.8 77.1-112.4 20.9 13.8 7.8 16.7 59 67 A V B < S-e 138 0B 1 -3,-1.7 -3,-0.4 78,-0.3 80,-0.2 -0.999 93.5-104.1-132.1 129.6 11.2 5.1 16.1 60 68 A V - 0 0 8 78,-2.9 2,-0.1 -2,-0.4 -6,-0.1 -0.361 44.2-121.6 -56.9 122.4 11.3 2.7 13.0 61 69 A K - 0 0 69 -2,-0.1 16,-2.3 -4,-0.1 2,-0.5 -0.397 14.9-143.0 -72.1 143.8 8.6 3.9 10.5 62 70 A F E +D 76 0A 35 -8,-0.4 14,-0.2 -11,-0.3 3,-0.1 -0.935 19.1 176.8-108.1 126.2 5.8 1.7 9.4 63 71 A Y E - 0 0 111 12,-3.2 2,-0.3 -2,-0.5 13,-0.2 0.701 56.5 -70.2-102.8 -25.5 4.7 2.1 5.7 64 72 A G E -D 75 0A 22 11,-1.0 11,-2.8 2,-0.0 -1,-0.4 -0.916 41.4-108.3 156.1-178.8 2.1 -0.6 5.5 65 73 A H E -D 74 0A 75 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.990 14.3-161.0-144.0 150.2 1.4 -4.4 5.5 66 74 A R E -D 73 0A 45 7,-1.8 7,-2.7 -2,-0.3 2,-0.5 -0.999 9.0-150.3-134.1 134.9 0.3 -7.1 3.0 67 75 A R E -D 72 0A 67 -2,-0.4 2,-0.6 5,-0.2 5,-0.2 -0.936 10.1-176.2-109.4 120.8 -1.1 -10.6 3.7 68 76 A E E > -D 71 0A 58 3,-2.7 3,-0.9 -2,-0.5 2,-0.8 -0.812 68.0 -61.4-116.8 82.6 -0.4 -13.3 1.1 69 77 A G T 3 S- 0 0 80 -2,-0.6 -2,-0.0 1,-0.2 0, 0.0 -0.702 121.0 -12.5 82.4-105.1 -2.4 -16.3 2.5 70 78 A N T 3 S+ 0 0 55 -2,-0.8 -30,-1.1 -30,-0.1 2,-0.4 0.224 119.7 92.8-110.9 8.5 -1.0 -17.1 6.0 71 79 A I E < -CD 39 68A 49 -3,-0.9 -3,-2.7 -32,-0.2 2,-0.4 -0.913 60.5-154.2-110.9 129.7 2.2 -14.9 5.5 72 80 A Q E -CD 38 67A 22 -34,-2.4 -34,-2.7 -2,-0.4 2,-0.6 -0.871 1.5-157.5-104.1 133.9 2.3 -11.2 6.7 73 81 A Y E -CD 37 66A 70 -7,-2.7 -7,-1.8 -2,-0.4 2,-0.6 -0.953 6.7-161.7-112.6 107.5 4.7 -8.7 5.0 74 82 A L E -CD 36 65A 0 -38,-2.9 -38,-2.3 -2,-0.6 2,-0.9 -0.853 8.5-149.3 -96.8 115.6 5.5 -5.7 7.2 75 83 A F E +CD 35 64A 43 -11,-2.8 -12,-3.2 -2,-0.6 -11,-1.0 -0.771 33.4 166.5 -86.8 102.6 6.9 -2.7 5.2 76 84 A L E -CD 34 62A 18 -42,-3.1 -42,-3.3 -2,-0.9 -14,-0.2 -0.822 40.7 -75.8-121.6 159.5 9.3 -1.0 7.7 77 85 A E E -C 33 0A 21 -16,-2.3 2,-0.5 -2,-0.3 -44,-0.2 -0.198 42.1-129.9 -54.0 133.3 12.0 1.6 7.7 78 86 A Y - 0 0 64 -46,-0.5 2,-0.6 -54,-0.1 -1,-0.1 -0.792 18.5-168.4 -90.4 127.2 15.4 0.6 6.3 79 87 A C > - 0 0 12 -2,-0.5 3,-1.5 52,-0.1 51,-0.3 -0.926 1.8-171.5-119.1 93.7 18.3 1.5 8.6 80 88 A S T 3 S+ 0 0 58 -2,-0.6 51,-0.2 1,-0.3 -1,-0.1 0.693 79.1 68.9 -61.8 -25.1 21.5 0.9 6.6 81 89 A G T 3 S- 0 0 20 49,-1.6 -1,-0.3 1,-0.2 50,-0.2 0.569 94.4-152.0 -70.9 -12.5 23.7 1.4 9.6 82 90 A G E < -F 130 0B 29 -3,-1.5 48,-2.5 48,-0.7 2,-0.3 -0.428 40.1 -9.6 78.8-148.9 22.5 -1.8 11.1 83 91 A E E > -F 129 0B 68 46,-0.2 3,-0.9 -2,-0.1 46,-0.2 -0.641 47.5-134.5 -91.8 146.5 22.2 -2.7 14.8 84 92 A L G > S+ 0 0 0 44,-2.7 3,-1.9 41,-0.9 4,-0.3 0.797 105.0 71.7 -63.3 -31.8 23.7 -0.7 17.8 85 93 A F G > S+ 0 0 97 40,-1.6 3,-1.1 43,-0.3 -1,-0.2 0.838 93.7 52.7 -50.9 -43.0 24.9 -4.1 19.1 86 94 A D G < S+ 0 0 118 -3,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.495 101.1 61.0 -77.8 -4.1 27.5 -4.2 16.2 87 95 A R G < S+ 0 0 85 -3,-1.9 2,-0.6 -4,-0.2 -1,-0.2 0.396 86.2 91.0 -98.8 -0.2 28.9 -0.7 17.3 88 96 A I S < S- 0 0 23 -3,-1.1 6,-0.2 -4,-0.3 105,-0.1 -0.869 72.2-145.1-100.2 112.8 29.8 -2.1 20.7 89 97 A E B >> -H 93 0C 122 4,-3.0 4,-3.1 -2,-0.6 3,-2.1 -0.655 34.6-103.1 -75.9 122.9 33.4 -3.4 20.9 90 98 A P T 34 S- 0 0 89 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.301 100.6 -1.4 -56.0 133.2 33.4 -6.4 23.3 91 99 A D T 34 S+ 0 0 105 105,-3.2 105,-0.2 1,-0.1 106,-0.1 0.397 136.6 57.9 64.5 8.3 34.8 -5.6 26.8 92 100 A I T <4 S- 0 0 122 -3,-2.1 2,-0.6 104,-0.2 104,-0.3 0.677 77.4-167.0-123.6 -53.6 35.5 -2.0 25.5 93 101 A G B < -H 89 0C 2 -4,-3.1 -4,-3.0 102,-0.3 101,-0.2 -0.859 39.3 -63.9 98.5-120.9 32.2 -0.4 24.4 94 102 A M - 0 0 22 99,-1.2 5,-0.1 -2,-0.6 -6,-0.1 -0.955 64.6 -61.3-157.8 165.4 32.5 2.8 22.3 95 103 A P >> - 0 0 80 0, 0.0 4,-1.5 0, 0.0 3,-1.1 -0.294 50.4-122.3 -57.4 137.3 33.7 6.4 22.8 96 104 A E H 3> S+ 0 0 44 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.835 109.4 56.4 -51.0 -42.7 31.6 8.1 25.6 97 105 A P H 3> S+ 0 0 35 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.814 107.7 50.2 -63.5 -27.7 30.4 11.1 23.3 98 106 A D H <> S+ 0 0 54 -3,-1.1 4,-2.3 2,-0.2 -2,-0.2 0.888 110.4 48.6 -72.9 -40.8 29.0 8.5 20.8 99 107 A A H X S+ 0 0 0 -4,-1.5 4,-2.7 2,-0.2 -1,-0.2 0.839 109.8 52.8 -67.2 -36.6 27.1 6.6 23.6 100 108 A Q H X S+ 0 0 10 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.910 110.1 47.5 -65.8 -44.0 25.7 10.0 25.0 101 109 A R H X S+ 0 0 57 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.912 115.0 45.8 -63.0 -44.7 24.3 10.8 21.5 102 110 A F H X S+ 0 0 4 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.899 113.3 49.7 -64.8 -41.1 22.8 7.3 21.2 103 111 A F H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.891 109.6 51.7 -65.8 -39.2 21.4 7.5 24.7 104 112 A H H X S+ 0 0 58 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.933 113.1 45.0 -58.5 -48.9 19.9 11.0 23.9 105 113 A Q H X S+ 0 0 27 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.838 111.6 52.7 -66.3 -34.1 18.2 9.6 20.7 106 114 A L H X S+ 0 0 1 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.921 109.5 49.6 -66.8 -42.6 17.0 6.5 22.8 107 115 A M H X S+ 0 0 0 -4,-2.4 4,-3.1 2,-0.2 -2,-0.2 0.880 108.5 51.6 -63.7 -43.1 15.4 8.9 25.4 108 116 A A H X S+ 0 0 31 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.931 112.8 47.5 -59.6 -43.5 13.6 10.9 22.6 109 117 A G H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.903 115.5 42.7 -61.4 -47.7 12.2 7.6 21.3 110 118 A V H X S+ 0 0 1 -4,-2.3 4,-3.0 2,-0.2 5,-0.3 0.875 111.9 54.4 -71.0 -39.7 11.1 6.3 24.7 111 119 A V H X S+ 0 0 52 -4,-3.1 4,-2.4 1,-0.2 -2,-0.2 0.944 112.3 45.7 -57.5 -47.3 9.7 9.7 25.8 112 120 A Y H X S+ 0 0 51 -4,-2.2 4,-1.2 -5,-0.2 -2,-0.2 0.929 114.1 47.3 -59.0 -53.4 7.6 9.6 22.6 113 121 A L H ><>S+ 0 0 1 -4,-2.2 5,-3.0 1,-0.2 3,-0.7 0.916 116.2 43.3 -56.6 -50.1 6.4 6.0 23.1 114 122 A H H ><5S+ 0 0 6 -4,-3.0 3,-1.5 1,-0.2 -1,-0.2 0.862 108.4 60.9 -65.4 -35.9 5.5 6.5 26.7 115 123 A G H 3<5S+ 0 0 59 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.755 109.0 41.5 -60.6 -30.9 3.8 9.8 25.8 116 124 A I T <<5S- 0 0 59 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.212 125.6-103.2-101.0 11.0 1.4 7.9 23.5 117 125 A G T < 5S+ 0 0 0 -3,-1.5 30,-2.4 1,-0.2 31,-1.2 0.698 76.8 134.4 75.3 27.3 1.0 5.1 26.1 118 126 A I E < -I 146 0D 0 -5,-3.0 2,-0.4 28,-0.2 -1,-0.2 -0.896 36.9-164.0-109.2 134.1 3.2 2.5 24.4 119 127 A T E -I 145 0D 0 26,-2.4 26,-1.8 -2,-0.4 60,-0.1 -0.966 9.1-157.7-113.9 127.8 5.8 0.4 26.3 120 128 A H - 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0 0 41 -2,-1.6 6,-0.2 -3,-0.3 5,-0.1 -0.893 51.2-142.3-100.4 121.4 17.7 1.2 41.5 240 248 A E S S+ 0 0 65 -2,-0.5 -71,-0.2 4,-0.1 -1,-0.1 0.875 86.3 73.2 -54.7 -48.3 15.9 -2.1 42.5 241 249 A N S >> S- 0 0 89 1,-0.2 3,-0.9 -73,-0.1 4,-0.9 -0.612 73.1-154.9 -71.6 114.8 12.8 -0.3 43.8 242 250 A P T 34 S+ 0 0 28 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.685 92.4 57.1 -65.5 -17.9 10.9 0.9 40.6 243 251 A S T 34 S+ 0 0 103 1,-0.2 -2,-0.1 -63,-0.0 -3,-0.0 0.683 110.7 42.1 -83.3 -22.8 9.2 3.7 42.7 244 252 A A T <4 S+ 0 0 65 -3,-0.9 -1,-0.2 -5,-0.1 3,-0.1 0.504 93.9 110.5 -97.2 -12.0 12.5 5.1 43.8 245 253 A R S < S- 0 0 11 -4,-0.9 -8,-0.2 -6,-0.2 -9,-0.1 -0.334 80.3 -97.1 -66.5 145.4 14.0 4.7 40.3 246 254 A I - 0 0 20 -10,-2.0 2,-0.2 -13,-0.1 -1,-0.1 -0.338 35.9-137.7 -63.8 143.8 14.7 7.8 38.2 247 255 A T > - 0 0 70 -3,-0.1 4,-1.6 1,-0.1 3,-0.4 -0.574 25.2-106.4 -95.7 163.6 12.1 8.9 35.6 248 256 A I H >> S+ 0 0 11 2,-0.2 4,-2.2 1,-0.2 3,-0.5 0.939 118.6 58.2 -62.1 -45.6 12.9 10.1 32.1 249 257 A P H 34 S+ 0 0 83 0, 0.0 -1,-0.2 0, 0.0 4,-0.2 0.845 112.7 42.8 -52.3 -32.1 12.0 13.8 32.9 250 258 A D H >4 S+ 0 0 74 -3,-0.4 3,-0.7 2,-0.2 4,-0.3 0.759 106.2 60.0 -84.7 -25.3 14.7 13.6 35.7 251 259 A I H X< S+ 0 0 0 -4,-1.6 3,-1.4 -3,-0.5 6,-0.2 0.893 101.7 56.9 -63.5 -38.8 17.2 11.7 33.4 252 260 A K T 3< S+ 0 0 85 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.659 106.4 49.2 -67.0 -17.1 17.0 14.8 31.1 253 261 A K T < S+ 0 0 151 -3,-0.7 -1,-0.3 -5,-0.2 -2,-0.2 0.421 85.1 120.8-100.6 -3.8 18.2 16.9 34.1 254 262 A D <> - 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