==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 18-OCT-10 3PA3 . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.O.FISCHMANN . 258 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13325.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 66.3 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 . 48 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 0.8 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-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 . 18 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 24.8 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 1 0 1 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 1 2 1 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 5 A F > 0 0 168 0, 0.0 3,-2.1 0, 0.0 25,-0.3 0.000 360.0 360.0 360.0 -10.7 5.5 1.4 -12.1 2 6 A V T 3 + 0 0 87 1,-0.3 25,-0.1 23,-0.1 24,-0.1 0.559 360.0 59.6 -64.4 -7.2 5.9 3.8 -9.1 3 7 A E T 3 S+ 0 0 179 21,-0.1 2,-0.4 22,-0.0 -1,-0.3 0.235 85.0 104.0-103.6 12.2 4.3 1.1 -6.9 4 8 A D < - 0 0 72 -3,-2.1 21,-2.7 2,-0.0 22,-0.4 -0.829 48.2-174.5-101.9 132.4 7.0 -1.5 -7.7 5 9 A W E -A 24 0A 87 -2,-0.4 2,-0.5 19,-0.2 19,-0.2 -0.954 15.7-147.4-127.7 142.9 9.8 -2.4 -5.3 6 10 A D E -A 23 0A 86 17,-2.6 17,-2.5 -2,-0.4 2,-0.8 -0.910 16.1-137.1-108.3 132.7 12.9 -4.5 -5.5 7 11 A L E +A 22 0A 97 -2,-0.5 15,-0.2 15,-0.2 3,-0.1 -0.808 32.8 168.9 -88.5 109.5 14.2 -6.4 -2.4 8 12 A V E + 0 0 83 13,-2.5 2,-0.3 -2,-0.8 -1,-0.2 0.731 50.5 3.7 -98.3 -27.8 17.9 -5.8 -2.6 9 13 A Q E -A 21 0A 107 12,-0.9 12,-3.3 0, 0.0 2,-0.5 -0.989 63.5-110.1-161.7 151.9 19.4 -6.9 0.7 10 14 A T E +A 20 0A 75 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.724 31.3 176.2 -85.1 124.6 18.8 -8.5 4.1 11 15 A L E - 0 0 62 8,-3.4 2,-0.3 -2,-0.5 9,-0.2 0.832 54.8 -30.9 -96.8 -43.5 19.2 -5.9 6.9 12 16 A G E -A 19 0A 26 7,-1.6 7,-2.6 2,-0.0 2,-0.3 -0.890 49.7-117.2-159.6-170.3 18.3 -7.8 10.1 13 17 A E - 0 0 146 5,-0.3 5,-0.3 -2,-0.3 2,-0.1 -0.946 18.4-165.3-150.4 123.0 16.3 -10.5 11.7 14 18 A G - 0 0 41 -2,-0.3 5,-0.0 21,-0.2 -2,-0.0 -0.326 45.9 -95.1 -94.5-177.0 13.6 -10.2 14.4 15 19 A A S S+ 0 0 113 1,-0.2 -1,-0.0 -2,-0.1 3,-0.0 0.550 128.0 47.2 -75.9 -5.5 12.2 -13.0 16.5 16 20 A Y S S- 0 0 97 19,-0.1 21,-2.3 20,-0.0 -1,-0.2 0.691 127.9 -61.9-106.2 -29.2 9.5 -13.1 13.9 17 21 A G E S- B 0 36A 28 19,-0.2 2,-0.3 2,-0.0 19,-0.2 -0.541 70.2 -48.6-175.9-115.2 11.4 -13.1 10.6 18 22 A E E - B 0 35A 41 17,-1.5 17,-3.6 -5,-0.3 2,-0.5 -0.962 30.2-128.5-150.0 162.8 13.8 -10.7 8.8 19 23 A V E -AB 12 34A 36 -7,-2.6 -8,-3.4 -2,-0.3 -7,-1.6 -0.979 30.0-173.9-117.6 126.6 14.2 -7.1 7.7 20 24 A Q E -AB 10 33A 42 13,-2.7 13,-3.4 -2,-0.5 2,-0.5 -0.896 25.2-118.2-122.1 154.9 15.0 -6.5 4.1 21 25 A L E -AB 9 32A 12 -12,-3.3 -13,-2.5 -2,-0.3 -12,-0.9 -0.797 28.8-166.1 -92.8 126.0 15.9 -3.3 2.1 22 26 A A E -AB 7 31A 2 9,-2.8 9,-2.5 -2,-0.5 2,-0.4 -0.925 2.3-162.7-113.3 139.1 13.4 -2.4 -0.6 23 27 A V E -AB 6 30A 35 -17,-2.5 -17,-2.6 -2,-0.4 2,-0.2 -0.979 25.0-116.1-124.3 130.4 14.2 0.1 -3.4 24 28 A N E > -A 5 0A 4 5,-2.8 4,-1.7 -2,-0.4 -19,-0.2 -0.477 16.8-139.3 -69.2 128.1 11.5 1.8 -5.5 25 29 A R T 4 S+ 0 0 120 -21,-2.7 -1,-0.1 -24,-0.3 -23,-0.1 0.802 98.6 27.2 -53.2 -38.3 11.9 0.8 -9.2 26 30 A V T 4 S+ 0 0 70 -22,-0.4 -1,-0.2 -25,-0.3 -24,-0.1 0.906 132.4 28.4 -93.2 -55.9 11.1 4.4 -10.3 27 31 A T T 4 S- 0 0 78 -25,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.637 87.5-134.6 -85.7 -19.8 12.1 6.8 -7.5 28 32 A E < + 0 0 153 -4,-1.7 -3,-0.1 1,-0.3 2,-0.1 0.561 49.2 156.4 69.6 12.2 14.9 4.8 -5.9 29 33 A E - 0 0 90 -6,-0.1 -5,-2.8 1,-0.1 2,-0.4 -0.400 34.6-138.3 -64.3 143.4 13.4 5.6 -2.5 30 34 A A E +B 23 0A 33 -7,-0.2 44,-0.6 -3,-0.1 2,-0.3 -0.846 24.5 175.0-110.6 142.6 14.5 3.1 0.0 31 35 A V E -BC 22 73A 7 -9,-2.5 -9,-2.8 -2,-0.4 2,-0.4 -0.997 29.7-120.8-143.5 143.7 12.3 1.5 2.7 32 36 A A E -BC 21 72A 8 40,-2.7 40,-3.1 -2,-0.3 2,-0.6 -0.685 23.4-153.1 -85.8 136.8 12.9 -1.2 5.2 33 37 A V E -BC 20 71A 7 -13,-3.4 -13,-2.7 -2,-0.4 2,-0.5 -0.945 1.5-155.6-115.0 115.4 10.5 -4.2 5.0 34 38 A K E -BC 19 70A 27 36,-2.9 36,-2.4 -2,-0.6 2,-0.6 -0.794 9.2-160.0 -90.4 123.8 9.9 -6.2 8.2 35 39 A I E -BC 18 69A 25 -17,-3.6 -17,-1.5 -2,-0.5 2,-0.5 -0.922 10.2-178.2-110.4 115.6 8.8 -9.8 7.4 36 40 A V E BC 17 68A 7 32,-2.5 32,-2.7 -2,-0.6 -19,-0.2 -0.950 360.0 360.0-117.5 118.8 7.0 -11.7 10.2 37 41 A D 0 0 138 -21,-2.3 30,-0.2 -2,-0.5 -2,-0.0 -0.663 360.0 360.0 -78.0 360.0 6.0 -15.3 9.7 38 ! 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 39 51 A N > 0 0 138 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -55.5 1.0 -9.3 18.6 40 52 A I H > + 0 0 31 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.844 360.0 58.2 -62.2 -36.1 1.6 -8.0 15.1 41 53 A K H > S+ 0 0 165 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.930 109.2 45.4 -59.0 -45.9 -1.9 -6.4 14.9 42 54 A K H > S+ 0 0 95 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.907 109.1 54.9 -64.3 -44.5 -1.1 -4.3 18.0 43 55 A E H X S+ 0 0 9 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.899 110.3 47.7 -57.0 -39.6 2.4 -3.4 16.7 44 56 A I H X S+ 0 0 11 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.935 109.7 52.1 -67.2 -45.1 0.8 -2.0 13.6 45 57 A C H < S+ 0 0 69 -4,-2.3 4,-0.4 1,-0.2 -2,-0.2 0.912 113.0 44.4 -58.8 -43.5 -1.9 -0.1 15.5 46 58 A I H >< S+ 0 0 7 -4,-2.7 3,-1.7 1,-0.2 4,-0.5 0.921 109.0 56.8 -67.7 -42.2 0.7 1.6 17.6 47 59 A N H >< S+ 0 0 4 -4,-2.3 3,-1.5 1,-0.3 11,-0.4 0.854 98.5 61.4 -56.7 -36.3 3.0 2.3 14.6 48 60 A K T 3< S+ 0 0 144 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.702 100.3 55.9 -65.7 -17.5 0.1 4.2 12.9 49 61 A M T < S+ 0 0 88 -3,-1.7 2,-0.4 -4,-0.4 -1,-0.3 0.585 87.7 103.1 -86.4 -15.8 0.1 6.7 15.8 50 62 A L < + 0 0 12 -3,-1.5 8,-0.5 -4,-0.5 2,-0.2 -0.634 28.6 150.1 -85.8 126.9 3.8 7.6 15.5 51 63 A N + 0 0 124 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.682 29.6 116.3-151.0 86.1 5.1 10.8 13.9 52 64 A H > - 0 0 37 3,-0.4 3,-1.8 -2,-0.2 53,-0.0 -0.985 64.9-121.5-154.7 145.8 8.4 12.1 15.3 53 65 A E T 3 S+ 0 0 127 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.651 112.9 49.1 -62.4 -19.1 11.9 12.6 14.0 54 66 A N T 3 S+ 0 0 13 79,-0.1 80,-2.9 50,-0.1 2,-0.4 0.078 100.8 75.5-110.2 26.4 13.4 10.3 16.6 55 67 A V B < S-e 134 0B 2 -3,-1.8 -3,-0.4 78,-0.3 80,-0.2 -1.000 92.4-104.9-135.5 131.8 11.0 7.4 16.0 56 68 A V - 0 0 5 78,-2.7 2,-0.1 -2,-0.4 -6,-0.1 -0.343 44.0-124.6 -55.4 122.9 11.1 5.1 12.9 57 69 A K - 0 0 106 -2,-0.1 16,-2.5 -4,-0.1 2,-0.5 -0.400 14.5-136.3 -74.2 146.9 8.2 6.2 10.7 58 70 A F E +D 72 0A 23 -8,-0.5 14,-0.2 -11,-0.4 3,-0.1 -0.908 22.2 176.9-106.9 127.1 5.6 3.7 9.6 59 71 A Y E - 0 0 100 12,-3.1 2,-0.3 -2,-0.5 13,-0.2 0.718 55.0 -71.1 -99.4 -29.8 4.5 3.7 5.9 60 72 A G E -D 71 0A 16 11,-1.1 11,-3.1 2,-0.0 -1,-0.4 -0.958 40.4-112.1 160.7-174.5 2.0 0.8 5.8 61 73 A H E -D 70 0A 84 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.958 13.0-164.7-148.1 164.9 1.5 -3.0 5.9 62 74 A R E -D 69 0A 128 7,-2.2 7,-2.7 -2,-0.3 2,-0.6 -0.963 8.2-154.4-156.4 135.2 0.5 -5.9 3.8 63 75 A R E +D 68 0A 128 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.952 11.6 177.3-115.7 116.9 -0.5 -9.5 4.5 64 76 A E S S- 0 0 108 3,-1.9 2,-0.6 -2,-0.6 3,-0.2 -0.601 70.3 -51.7-116.6 68.1 -0.0 -12.1 1.8 65 77 A G S S- 0 0 50 -2,-0.4 -2,-0.0 1,-0.2 0, 0.0 -0.916 118.2 -17.7 108.7-117.5 -1.1 -15.3 3.5 66 78 A N S S+ 0 0 126 -2,-0.6 2,-0.5 2,-0.0 -1,-0.2 0.282 118.2 91.9-106.8 6.2 0.4 -16.1 6.9 67 79 A I - 0 0 37 -30,-0.2 -3,-1.9 -3,-0.2 2,-0.4 -0.906 62.8-155.7-107.6 122.6 3.3 -13.6 6.3 68 80 A Q E -CD 36 63A 20 -32,-2.7 -32,-2.5 -2,-0.5 2,-0.5 -0.788 4.5-156.9 -98.5 138.7 2.9 -10.1 7.5 69 81 A Y E -CD 35 62A 54 -7,-2.7 -7,-2.2 -2,-0.4 2,-0.5 -0.967 4.7-167.0-118.7 125.9 4.9 -7.2 5.8 70 82 A L E -CD 34 61A 0 -36,-2.4 -36,-2.9 -2,-0.5 2,-0.6 -0.943 10.8-148.9-113.7 128.9 5.6 -3.9 7.6 71 83 A F E +CD 33 60A 46 -11,-3.1 -12,-3.1 -2,-0.5 -11,-1.1 -0.866 28.6 172.0-101.8 116.0 6.9 -1.0 5.6 72 84 A L E -CD 32 58A 21 -40,-3.1 -40,-2.7 -2,-0.6 -14,-0.2 -0.856 41.3 -84.2-127.5 159.7 9.2 1.3 7.7 73 85 A E E -C 31 0A 35 -16,-2.5 2,-0.4 -2,-0.3 -42,-0.1 -0.344 51.7-122.2 -60.0 125.4 11.6 4.2 7.4 74 86 A Y - 0 0 59 -44,-0.6 2,-0.7 -2,-0.1 -1,-0.1 -0.619 20.8-162.1 -77.4 129.4 15.0 2.9 6.4 75 87 A C > - 0 0 10 -2,-0.4 3,-1.9 52,-0.1 51,-0.3 -0.855 5.5-174.0-114.7 91.1 17.9 3.7 8.8 76 88 A S T 3 S+ 0 0 56 -2,-0.7 51,-0.2 1,-0.3 -1,-0.1 0.643 77.6 67.8 -62.8 -16.2 21.1 3.2 6.8 77 89 A G T 3 S- 0 0 21 49,-2.4 -1,-0.3 1,-0.2 50,-0.2 0.540 93.6-152.6 -80.3 -8.9 23.3 3.8 9.8 78 90 A G E < -F 126 0B 30 -3,-1.9 48,-2.2 48,-0.7 2,-0.2 -0.247 42.2 -7.0 73.2-157.0 22.0 0.5 11.4 79 91 A E E > -F 125 0B 66 46,-0.2 3,-1.2 1,-0.1 4,-0.3 -0.507 48.6-136.9 -80.4 140.8 21.8 -0.3 15.1 80 92 A L G > S+ 0 0 0 44,-3.2 3,-2.2 41,-0.7 4,-0.4 0.851 103.7 72.7 -58.4 -31.0 23.2 1.8 17.8 81 93 A F G > S+ 0 0 90 40,-1.5 3,-1.4 43,-0.3 -1,-0.2 0.875 91.8 55.3 -50.2 -41.1 24.5 -1.5 19.3 82 94 A D G < S+ 0 0 118 -3,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.538 99.4 60.0 -76.1 -4.7 27.1 -1.6 16.5 83 95 A R G < S+ 0 0 85 -3,-2.2 2,-0.7 -4,-0.3 -1,-0.3 0.418 85.8 91.8 -96.0 -3.9 28.5 1.8 17.4 84 96 A I S < S- 0 0 24 -3,-1.4 6,-0.2 -4,-0.4 105,-0.1 -0.850 71.7-145.9 -96.8 114.2 29.4 0.6 20.9 85 97 A E B >> -H 89 0C 117 4,-2.7 4,-2.9 -2,-0.7 3,-2.5 -0.680 31.2-103.9 -80.9 123.6 32.9 -0.8 21.1 86 98 A P T 34 S- 0 0 109 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.165 101.0 -0.1 -51.0 130.5 33.1 -3.7 23.6 87 99 A D T 34 S+ 0 0 98 105,-2.9 105,-0.2 1,-0.2 106,-0.1 0.345 134.2 58.5 69.5 -0.0 34.8 -2.6 26.9 88 100 A I T <4 S- 0 0 99 -3,-2.5 2,-0.6 104,-0.2 104,-0.3 0.730 75.7-163.4-120.6 -51.0 35.2 1.0 25.6 89 101 A G B < -H 85 0C 2 -4,-2.9 -4,-2.7 102,-0.3 101,-0.2 -0.868 40.8 -70.5 99.9-124.1 31.8 2.5 24.6 90 102 A M - 0 0 21 99,-1.1 -6,-0.1 -2,-0.6 5,-0.1 -0.952 63.1 -57.8-161.6 168.7 32.2 5.6 22.4 91 103 A P >> - 0 0 61 0, 0.0 4,-2.2 0, 0.0 3,-0.8 -0.319 50.2-122.5 -59.4 136.9 33.3 9.1 22.7 92 104 A E H 3> S+ 0 0 46 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.842 108.9 55.9 -49.8 -43.5 31.4 11.0 25.3 93 105 A P H 3> S+ 0 0 25 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.889 109.0 47.5 -61.9 -35.2 30.2 13.8 22.9 94 106 A D H <> S+ 0 0 46 -3,-0.8 4,-2.7 2,-0.2 5,-0.2 0.925 111.8 50.3 -69.4 -41.8 28.6 11.1 20.6 95 107 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.898 110.5 49.9 -61.7 -40.4 27.0 9.4 23.6 96 108 A Q H X S+ 0 0 16 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.930 110.6 49.1 -65.4 -42.1 25.5 12.7 24.8 97 109 A R H X S+ 0 0 86 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.939 112.9 47.0 -64.5 -45.8 24.1 13.5 21.4 98 110 A F H X S+ 0 0 7 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.897 112.1 52.0 -60.8 -41.7 22.5 10.1 21.1 99 111 A F H X S+ 0 0 0 -4,-2.3 4,-2.7 -5,-0.2 -2,-0.2 0.895 107.0 51.8 -62.6 -41.4 21.2 10.4 24.6 100 112 A H H X S+ 0 0 57 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.918 113.3 45.7 -58.8 -43.5 19.6 13.8 23.8 101 113 A Q H X S+ 0 0 27 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.890 110.2 52.7 -69.3 -37.6 17.9 12.3 20.8 102 114 A L H X S+ 0 0 1 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.935 109.9 49.5 -62.6 -44.6 16.8 9.2 22.7 103 115 A M H X S+ 0 0 0 -4,-2.7 4,-3.1 1,-0.2 5,-0.3 0.902 108.2 53.7 -61.3 -41.5 15.2 11.5 25.3 104 116 A A H X S+ 0 0 33 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.936 111.7 44.5 -59.9 -43.4 13.4 13.5 22.6 105 117 A G H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.899 114.6 48.6 -68.1 -40.4 11.9 10.3 21.2 106 118 A V H X S+ 0 0 1 -4,-2.7 4,-3.0 2,-0.2 5,-0.3 0.916 109.0 52.1 -66.2 -41.9 10.9 9.0 24.6 107 119 A V H X S+ 0 0 52 -4,-3.1 4,-2.3 1,-0.2 -1,-0.2 0.923 110.7 50.8 -57.2 -42.2 9.3 12.3 25.6 108 120 A Y H X S+ 0 0 46 -4,-2.0 4,-1.3 -5,-0.3 -2,-0.2 0.948 111.8 45.5 -60.8 -49.1 7.3 12.1 22.4 109 121 A L H ><>S+ 0 0 1 -4,-2.4 5,-2.7 1,-0.2 3,-0.9 0.958 113.8 47.7 -60.9 -51.1 6.1 8.6 23.0 110 122 A H H ><5S+ 0 0 6 -4,-3.0 3,-1.5 1,-0.3 -1,-0.2 0.865 106.0 60.7 -58.8 -33.6 5.2 9.3 26.7 111 123 A G H 3<5S+ 0 0 57 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.798 107.5 44.1 -64.7 -29.7 3.4 12.4 25.6 112 124 A I T <<5S- 0 0 60 -4,-1.3 -1,-0.3 -3,-0.9 -2,-0.2 0.290 123.8-105.2 -98.0 10.8 1.1 10.4 23.4 113 125 A G T < 5S+ 0 0 1 -3,-1.5 30,-2.8 1,-0.3 31,-1.3 0.709 77.0 132.9 78.3 21.8 0.6 7.8 26.1 114 126 A I E < -I 142 0D 0 -5,-2.7 2,-0.4 28,-0.2 -1,-0.3 -0.889 37.6-163.7-107.9 134.7 2.8 5.1 24.6 115 127 A T E -I 141 0D 0 26,-2.7 26,-2.0 -2,-0.4 60,-0.1 -0.960 9.5-154.7-114.5 135.4 5.5 3.1 26.4 116 128 A H - 0 0 1 -2,-0.4 23,-0.3 24,-0.2 -1,-0.1 0.918 12.8-167.1 -73.7 -45.3 8.1 1.2 24.4 117 129 A R S S+ 0 0 29 57,-0.1 41,-0.1 23,-0.1 -1,-0.1 0.360 72.0 60.3 74.4 -1.4 9.0 -1.4 27.0 118 130 A D + 0 0 24 39,-0.1 2,-0.4 18,-0.1 5,-0.1 -0.139 61.5 162.5-149.7 45.4 12.1 -2.7 25.2 119 131 A I + 0 0 1 42,-0.1 39,-0.1 3,-0.1 66,-0.1 -0.550 20.7 128.6 -71.8 127.0 14.6 0.2 24.9 120 132 A K S > S- 0 0 37 -2,-0.4 3,-2.1 64,-0.1 -40,-0.1 -0.938 71.8 -91.3-168.8 163.2 18.1 -1.1 24.1 121 133 A P G > S+ 0 0 1 0, 0.0 -40,-1.5 0, 0.0 3,-1.1 0.748 121.5 61.3 -60.4 -24.6 20.8 -0.4 21.5 122 134 A E G 3 S+ 0 0 53 1,-0.2 -3,-0.1 -42,-0.2 -40,-0.0 0.682 107.5 46.5 -71.8 -17.5 19.5 -3.1 19.2 123 135 A N G < S+ 0 0 10 -3,-2.1 12,-2.8 -5,-0.1 2,-0.5 0.111 96.1 81.6-113.3 22.4 16.2 -1.2 19.0 124 136 A L E < - G 0 134B 0 -3,-1.1 -44,-3.2 10,-0.2 -43,-0.3 -0.991 65.7-168.9-128.3 113.3 17.7 2.3 18.5 125 137 A L E -FG 79 133B 33 8,-2.9 8,-2.9 -2,-0.5 2,-0.4 -0.655 13.4-136.8-105.9 164.9 18.6 2.8 14.8 126 138 A L E -FG 78 132B 0 -48,-2.2 -49,-2.4 -51,-0.3 -48,-0.7 -0.961 12.1-146.2-123.8 134.7 20.6 5.5 13.1 127 139 A D > - 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0 0 140 -7,-2.8 24,-0.4 -2,-0.3 2,-0.2 -0.947 16.1-129.3-114.0 133.1 -3.0 2.7 33.5 151 163 A L - 0 0 71 -2,-0.4 2,-0.2 22,-0.1 22,-0.2 -0.542 23.2-128.8 -78.1 148.1 -0.5 0.7 35.6 152 164 A L B +K 172 0F 13 20,-2.8 20,-2.1 -2,-0.2 -1,-0.0 -0.652 31.0 169.0 -93.8 157.8 1.3 -2.1 33.8 153 165 A N + 0 0 97 -2,-0.2 2,-0.3 18,-0.2 -1,-0.1 0.417 43.6 108.3-139.5 -13.9 1.6 -5.7 35.1 154 166 A K - 0 0 101 1,-0.1 2,-0.7 0, 0.0 -2,-0.0 -0.506 63.8-136.8 -74.3 129.4 3.1 -7.6 32.2 155 167 A M + 0 0 122 -2,-0.3 2,-0.3 12,-0.0 -1,-0.1 -0.761 49.9 133.9 -84.3 115.5 6.7 -8.7 32.7 156 168 A C + 0 0 22 -2,-0.7 2,-0.3 -39,-0.1 -39,-0.0 -0.962 18.5 70.4-156.6 167.5 8.4 -8.0 29.4 157 169 A G S S- 0 0 28 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.1 -0.907 85.3 -52.3 121.9-151.7 11.5 -6.4 28.0 158 170 A T >> - 0 0 34 -2,-0.3 3,-2.4 -39,-0.1 4,-1.0 -0.993 48.3-126.3-134.9 118.7 15.2 -7.6 28.0 159 171 A L G >4 S+ 0 0 83 -2,-0.4 3,-0.7 1,-0.3 -1,-0.1 0.758 104.5 50.2 -39.0 -52.4 16.7 -8.6 31.4 160 172 A P G 34 S+ 0 0 31 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.746 119.2 41.8 -63.5 -20.5 19.8 -6.4 31.5 161 173 A Y G <4 S+ 0 0 11 -3,-2.4 -2,-0.2 36,-0.1 23,-0.2 0.520 91.5 106.2-100.8 -11.6 17.7 -3.4 30.6 162 174 A V S << S- 0 0 11 -4,-1.0 -5,-0.1 -3,-0.7 16,-0.1 -0.428 71.3-115.2 -76.5 148.1 14.6 -4.0 32.8 163 175 A A >> - 0 0 0 -2,-0.1 3,-1.2 1,-0.1 4,-0.8 -0.456 23.5-118.4 -79.1 150.4 13.9 -2.0 35.9 164 176 A P H >> S+ 0 0 1 0, 0.0 4,-1.3 0, 0.0 3,-0.8 0.831 108.8 63.8 -60.5 -32.9 13.9 -3.7 39.2 165 177 A E H 3> S+ 0 0 5 71,-0.3 4,-2.8 1,-0.3 72,-0.0 0.813 94.3 61.9 -64.3 -26.7 10.3 -3.0 40.0 166 178 A L H <4 S+ 0 0 7 -3,-1.2 -1,-0.3 1,-0.2 6,-0.0 0.882 107.9 43.7 -64.1 -36.1 9.2 -5.1 37.0 167 179 A L H << S+ 0 0 50 -3,-0.8 -1,-0.2 -4,-0.8 -2,-0.2 0.765 125.2 31.8 -78.5 -26.4 10.8 -8.1 38.7 168 180 A K H < S+ 0 0 78 -4,-1.3 2,-0.3 1,-0.0 -2,-0.2 0.686 105.9 66.1-106.1 -26.7 9.5 -7.4 42.2 169 181 A R < - 0 0 150 -4,-2.8 3,-0.1 -5,-0.2 -1,-0.0 -0.814 62.4-141.3-110.9 148.0 6.1 -5.8 41.9 170 182 A R S S+ 0 0 185 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.877 93.2 18.0 -67.6 -39.5 2.7 -6.9 40.7 171 183 A E S S+ 0 0 78 -6,-0.0 2,-0.3 -18,-0.0 -18,-0.2 -0.960 70.9 171.6-133.0 151.7 1.9 -3.5 39.1 172 184 A F B -K 152 0F 11 -20,-2.1 -20,-2.8 -2,-0.3 2,-0.2 -0.994 36.7 -95.1-157.7 156.4 4.1 -0.5 38.2 173 185 A H > - 0 0 83 -2,-0.3 4,-0.6 -22,-0.2 -22,-0.1 -0.526 29.8-139.9 -73.7 141.2 4.2 2.8 36.4 174 186 A A H >> S+ 0 0 0 -24,-0.4 4,-1.5 -2,-0.2 3,-0.7 0.882 89.1 60.1 -68.8 -47.5 5.3 2.7 32.8 175 187 A E H 3> S+ 0 0 62 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.899 100.6 51.4 -57.0 -47.9 7.4 5.8 32.5 176 188 A P H 3> S+ 0 0 27 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.786 105.5 59.0 -62.1 -26.2 10.1 5.1 35.1 177 189 A V H - 0 0 20 -2,-1.9 3,-1.8 1,-0.1 7,-0.2 -0.730 67.7-115.0-109.2 158.7 17.8 -8.5 41.2 201 213 A D T 3 S+ 0 0 110 1,-0.3 -1,-0.1 -2,-0.3 6,-0.1 0.764 118.4 53.1 -60.2 -25.2 18.6 -9.0 44.9 202 214 A S T 3 S+ 0 0 113 4,-0.0 2,-0.8 5,-0.0 -1,-0.3 0.484 84.7 98.2 -90.7 -3.5 20.6 -12.0 44.0 203 215 A C <> - 0 0 11 -3,-1.8 4,-2.2 1,-0.2 3,-0.5 -0.775 60.0-157.5 -90.7 111.9 22.8 -10.3 41.3 204 216 A Q H > S+ 0 0 108 -2,-0.8 4,-2.6 1,-0.2 -1,-0.2 0.850 91.4 53.9 -53.6 -42.4 26.1 -9.3 42.8 205 217 A E H > S+ 0 0 95 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.870 109.4 49.0 -65.7 -32.5 26.9 -6.6 40.3 206 218 A Y H > S+ 0 0 1 -3,-0.5 4,-2.3 -8,-0.3 -2,-0.2 0.921 110.8 50.2 -72.7 -38.6 23.5 -4.9 41.1 207 219 A S H X S+ 0 0 20 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.907 107.1 55.2 -63.5 -41.1 24.2 -5.2 44.9 208 220 A D H <>S+ 0 0 27 -4,-2.6 5,-2.4 1,-0.2 -1,-0.2 0.905 108.7 47.6 -57.9 -42.2 27.6 -3.6 44.3 209 221 A W H ><5S+ 0 0 14 -4,-1.6 3,-2.1 1,-0.2 -1,-0.2 0.925 109.4 51.9 -65.7 -43.4 25.9 -0.6 42.6 210 222 A K H 3<5S+ 0 0 77 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.833 108.5 54.0 -62.7 -27.5 23.4 -0.3 45.4 211 223 A E T 3<5S- 0 0 112 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.346 116.2-119.4 -87.9 6.9 26.4 -0.2 47.8 212 224 A K T < 5 + 0 0 145 -3,-2.1 2,-2.3 1,-0.2 -3,-0.2 0.760 54.6 159.3 63.5 29.9 27.9 2.6 45.7 213 225 A K > < + 0 0 54 -5,-2.4 3,-1.5 1,-0.2 -1,-0.2 -0.404 6.6 155.0 -82.2 64.8 31.1 0.7 44.7 214 226 A T T 3 + 0 0 42 -2,-2.3 -1,-0.2 1,-0.3 -5,-0.1 0.426 55.8 80.1 -75.9 4.0 31.7 3.0 41.8 215 227 A Y T 3 S+ 0 0 134 -3,-0.1 -1,-0.3 4,-0.1 2,-0.2 0.520 85.5 78.9 -85.2 -4.8 35.4 2.2 41.9 216 228 A L S <> S- 0 0 62 -3,-1.5 4,-1.9 1,-0.1 3,-0.3 -0.619 90.8 -60.7 -97.1 161.7 34.5 -1.0 40.0 217 229 A N T 4 S+ 0 0 84 1,-0.3 -1,-0.1 2,-0.3 -2,-0.1 -0.485 113.4 26.2 -75.6 152.3 33.7 -1.3 36.3 218 230 A P T >4 S+ 0 0 4 0, 0.0 3,-1.7 0, 0.0 4,-0.4 -0.989 126.3 48.8 -81.9 -12.7 31.7 -0.2 34.5 219 231 A W G >4 S+ 0 0 9 1,-0.3 3,-1.8 -3,-0.3 -2,-0.3 0.820 101.1 64.6 -52.7 -40.1 31.4 2.8 36.7 220 232 A K G 3< S+ 0 0 138 -4,-1.9 -1,-0.3 1,-0.3 -3,-0.2 0.781 99.8 54.9 -56.1 -29.2 35.1 3.4 37.0 221 233 A K G < S+ 0 0 64 -3,-1.7 2,-0.4 -5,-0.2 -1,-0.3 0.540 92.8 88.2 -81.0 -11.9 35.2 4.1 33.2 222 234 A I S < S- 0 0 12 -3,-1.8 -31,-0.1 -4,-0.4 -35,-0.0 -0.790 81.5-116.5 -99.9 130.5 32.6 6.8 33.4 223 235 A D > - 0 0 72 -2,-0.4 4,-2.4 1,-0.1 5,-0.2 -0.225 30.9-110.4 -58.9 154.3 33.4 10.5 34.0 224 236 A S H > S+ 0 0 83 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.814 112.1 57.5 -57.8 -36.1 31.9 11.9 37.2 225 237 A A H > S+ 0 0 2 2,-0.2 4,-1.3 1,-0.2 27,-0.4 0.974 113.1 34.9 -64.4 -56.4 29.4 14.2 35.4 226 238 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.874 115.0 60.3 -67.3 -28.9 27.5 11.5 33.5 227 239 A L H X S+ 0 0 19 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.898 100.1 54.9 -63.9 -34.4 28.0 9.1 36.4 228 240 A A H X S+ 0 0 41 -4,-1.9 4,-0.8 1,-0.2 -1,-0.2 0.881 107.7 49.4 -66.2 -35.1 26.1 11.6 38.6 229 241 A L H >X S+ 0 0 0 -4,-1.3 4,-1.8 1,-0.2 3,-1.2 0.935 108.8 52.4 -67.1 -44.2 23.2 11.4 36.1 230 242 A L H 3X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.3 -2,-0.2 0.865 102.4 59.7 -59.9 -34.3 23.3 7.6 36.2 231 243 A H H 3< S+ 0 0 59 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.798 109.6 43.7 -61.4 -29.9 23.1 7.8 40.0 232 244 A K H << S+ 0 0 83 -3,-1.2 10,-2.2 -4,-0.8 3,-0.3 0.745 118.4 42.8 -86.5 -27.5 19.8 9.6 39.6 233 245 A I H < S+ 0 0 0 -4,-1.8 2,-1.7 1,-0.2 -2,-0.2 0.910 106.6 58.0 -83.2 -47.5 18.4 7.3 36.9 234 246 A L S < S+ 0 0 4 -4,-2.8 2,-0.5 -5,-0.2 -1,-0.2 -0.308 74.4 140.8 -87.0 56.5 19.4 3.9 38.2 235 247 A V - 0 0 41 -2,-1.7 6,-0.2 -3,-0.3 5,-0.1 -0.847 50.9-140.1-100.5 126.1 17.5 4.4 41.5 236 248 A E S S+ 0 0 67 -2,-0.5 -71,-0.3 -72,-0.1 -1,-0.1 0.890 87.2 69.3 -55.3 -48.6 15.8 1.2 42.8 237 249 A N S >> S- 0 0 86 1,-0.2 3,-1.5 -73,-0.1 4,-1.1 -0.647 71.7-156.4 -76.9 111.2 12.6 2.9 44.0 238 250 A P T 34 S+ 0 0 35 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.756 91.5 60.9 -62.4 -22.7 10.8 4.1 40.8 239 251 A S T 34 S+ 0 0 104 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.746 110.9 39.6 -76.2 -19.9 8.9 6.7 42.8 240 252 A A T <4 S+ 0 0 66 -3,-1.5 -1,-0.2 2,-0.1 3,-0.1 0.525 92.1 112.7-100.3 -11.6 12.2 8.4 43.7 241 253 A R S < S- 0 0 10 -4,-1.1 -8,-0.2 -6,-0.2 -9,-0.1 -0.283 80.2 -95.2 -63.7 145.5 13.8 7.8 40.3 242 254 A I - 0 0 21 -10,-2.2 2,-0.2 -13,-0.1 -1,-0.1 -0.312 38.0-138.6 -62.9 144.1 14.5 11.0 38.2 243 255 A T >> - 0 0 72 -3,-0.1 4,-2.1 1,-0.1 3,-0.5 -0.580 26.1-103.5 -96.0 165.8 11.9 11.9 35.7 244 256 A I H 3> S+ 0 0 14 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.903 119.0 58.5 -59.7 -40.6 12.6 13.1 32.2 245 257 A P H 34 S+ 0 0 82 0, 0.0 -1,-0.2 0, 0.0 4,-0.2 0.892 111.6 43.4 -58.0 -32.8 11.9 16.8 33.0 246 258 A D H X4 S+ 0 0 70 -3,-0.5 3,-1.2 2,-0.2 4,-0.4 0.829 106.7 58.8 -81.5 -28.3 14.6 16.6 35.6 247 259 A I H >< S+ 0 0 1 -4,-2.1 3,-1.7 1,-0.3 6,-0.2 0.912 100.4 59.4 -61.9 -37.7 17.0 14.7 33.4 248 260 A K T 3< S+ 0 0 91 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.665 105.4 49.5 -66.1 -13.5 16.7 17.7 31.1 249 261 A K T < S+ 0 0 147 -3,-1.2 -1,-0.3 -4,-0.2 -2,-0.2 0.411 84.7 123.1-101.8 -2.1 18.0 19.8 33.9 250 262 A D <> - 0 0 5 -3,-1.7 4,-1.6 -4,-0.4 5,-0.1 -0.265 66.8-126.8 -65.5 145.9 21.0 17.6 34.7 251 263 A R T 4 S+ 0 0 154 1,-0.2 3,-0.4 2,-0.2 4,-0.3 0.948 108.7 41.6 -58.6 -53.1 24.4 19.1 34.6 252 264 A W T >4 S+ 0 0 0 -27,-0.4 3,-1.8 1,-0.2 -1,-0.2 0.918 109.4 59.3 -62.6 -41.6 26.0 16.6 32.2 253 265 A Y T 34 S+ 0 0 25 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.870 113.9 39.2 -54.1 -34.5 22.9 16.6 30.0 254 266 A N T 3< S+ 0 0 100 -4,-1.6 -1,-0.3 -3,-0.4 -2,-0.2 0.312 87.6 118.9-100.3 11.4 23.5 20.3 29.6 255 267 A K < - 0 0 74 -3,-1.8 2,-0.3 -4,-0.3 -3,-0.0 -0.604 67.9-123.6 -80.2 127.9 27.3 20.3 29.3 256 268 A P + 0 0 123 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.538 42.6 174.9 -71.0 128.3 28.6 21.6 26.0 257 269 A L + 0 0 49 -2,-0.3 2,-0.3 -164,-0.1 0, 0.0 -0.943 15.1 160.1-133.6 159.2 30.8 18.8 24.5 258 270 A K 0 0 183 -2,-0.3 -166,-0.1 0, 0.0 -164,-0.0 -0.891 360.0 360.0-173.9 145.9 32.7 18.1 21.3 259 271 A K 0 0 161 -2,-0.3 0, 0.0 -168,-0.1 0, 0.0 -0.021 360.0 360.0 -66.6 360.0 35.5 15.8 20.1