==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 03-AUG-06 2HXQ . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.YAN . 272 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14524.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 191 70.2 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 . 47 17.3 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 . 1 0.4 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 . 25 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 26.8 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 1 0 1 0 0 1 0 0 1 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 1 0 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 2 A A 0 0 151 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -35.4 -0.4 8.3 -12.7 2 3 A V > - 0 0 93 1,-0.1 3,-1.1 2,-0.1 4,-0.2 -0.473 360.0-124.7 -64.5 120.5 3.3 7.7 -13.2 3 4 A P T 3 S+ 0 0 103 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.810 88.1 15.4 -26.1 -92.0 3.5 4.0 -14.5 4 5 A F T > S+ 0 0 107 1,-0.2 3,-1.4 2,-0.1 25,-0.3 0.068 83.7 118.3 -89.6 26.9 5.8 1.8 -12.4 5 6 A V T < S+ 0 0 43 -3,-1.1 -1,-0.2 1,-0.2 25,-0.2 0.723 70.7 59.0 -65.4 -21.5 6.1 3.9 -9.2 6 7 A E T 3 S+ 0 0 131 -3,-0.5 2,-0.4 -4,-0.2 -1,-0.2 0.484 82.7 102.3 -88.0 -0.5 4.5 1.3 -7.0 7 8 A D < - 0 0 69 -3,-1.4 21,-2.7 2,-0.0 2,-0.4 -0.698 50.3-170.1 -90.0 133.1 7.0 -1.4 -7.7 8 9 A W E -A 27 0A 58 -2,-0.4 2,-0.4 19,-0.2 19,-0.2 -0.935 10.9-149.0-123.0 143.9 9.7 -2.2 -5.1 9 10 A D E -A 26 0A 95 17,-2.4 17,-2.6 -2,-0.4 2,-1.0 -0.897 15.9-133.2-111.1 138.9 12.8 -4.4 -5.3 10 11 A L E +A 25 0A 86 -2,-0.4 15,-0.2 15,-0.2 3,-0.1 -0.787 28.4 174.5 -93.8 98.8 14.3 -6.3 -2.4 11 12 A V E - 0 0 90 13,-1.7 2,-0.3 -2,-1.0 -1,-0.2 0.875 55.9 -27.2 -72.5 -42.5 18.0 -5.5 -2.5 12 13 A Q E -A 24 0A 105 12,-1.0 12,-2.4 0, 0.0 2,-0.6 -0.974 64.0 -85.0-163.7 177.0 19.2 -7.2 0.7 13 14 A T E -A 23 0A 71 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.849 23.6-172.5 -99.4 122.4 18.5 -8.3 4.2 14 15 A L E S- 0 0 66 8,-2.2 2,-0.2 -2,-0.6 9,-0.2 0.805 71.8 -35.6 -79.6 -33.0 18.9 -5.7 7.0 15 16 A G E -A 22 0A 33 7,-1.6 7,-1.7 2,-0.0 2,-1.0 -0.670 49.7-128.2 170.1 133.4 18.4 -8.2 9.8 16 17 A E - 0 0 141 5,-0.3 5,-0.3 -2,-0.2 -3,-0.0 -0.777 30.0-159.5 -98.6 96.1 16.4 -11.3 10.5 17 18 A G > - 0 0 49 -2,-1.0 3,-0.7 1,-0.1 -2,-0.0 -0.023 35.5 -96.8 -62.5 174.5 14.6 -10.9 13.8 18 19 A A T 3 S+ 0 0 107 1,-0.2 -1,-0.1 3,-0.0 -2,-0.0 0.915 125.4 44.5 -60.4 -44.5 13.3 -13.8 15.7 19 20 A Y T 3 S- 0 0 65 20,-0.0 21,-0.8 0, 0.0 2,-0.3 0.500 132.6 -54.0 -80.0 -5.6 9.8 -13.4 14.3 20 21 A G E < - B 0 39A 18 -3,-0.7 2,-0.3 19,-0.2 19,-0.2 -0.849 68.3 -64.5 172.6-134.1 10.9 -12.9 10.7 21 22 A E E - B 0 38A 49 17,-1.8 17,-3.1 -5,-0.3 2,-0.4 -0.985 23.0-140.8-151.9 158.4 13.2 -10.7 8.6 22 23 A V E -AB 15 37A 40 -7,-1.7 -8,-2.2 -2,-0.3 -7,-1.6 -0.988 22.9-169.3-124.6 130.9 13.7 -7.1 7.6 23 24 A Q E -AB 13 36A 33 13,-2.4 13,-2.9 -2,-0.4 2,-0.6 -0.909 25.8-118.5-125.2 152.5 14.8 -6.2 4.1 24 25 A L E -AB 12 35A 14 -12,-2.4 -13,-1.7 -2,-0.3 -12,-1.0 -0.759 33.6-165.1 -86.7 120.9 16.0 -3.0 2.3 25 26 A A E -AB 10 34A 0 9,-3.3 9,-2.1 -2,-0.6 2,-0.4 -0.937 4.2-159.4-113.3 131.5 13.5 -2.2 -0.5 26 27 A V E -AB 9 33A 34 -17,-2.6 -17,-2.4 -2,-0.5 7,-0.2 -0.917 23.9-116.0-112.5 131.9 14.4 0.2 -3.3 27 28 A N E > -A 8 0A 4 5,-2.6 4,-1.1 -2,-0.4 -19,-0.2 -0.454 18.4-137.7 -67.6 131.0 11.7 2.0 -5.4 28 29 A R T 4 S+ 0 0 123 -21,-2.7 -1,-0.1 -24,-0.2 -23,-0.1 0.831 96.6 24.1 -56.6 -40.0 11.9 0.9 -9.1 29 30 A V T 4 S+ 0 0 64 -22,-0.3 -1,-0.1 -25,-0.3 -24,-0.1 0.921 134.9 27.2 -93.1 -58.9 11.4 4.5 -10.5 30 31 A T T 4 S- 0 0 84 -25,-0.2 -2,-0.1 2,-0.1 3,-0.1 0.681 89.5-135.5 -79.9 -20.6 12.4 7.0 -7.8 31 32 A E < + 0 0 150 -4,-1.1 2,-0.2 1,-0.2 -3,-0.1 0.720 43.6 163.8 69.0 22.0 15.0 4.7 -6.1 32 33 A E - 0 0 95 -6,-0.1 -5,-2.6 1,-0.1 2,-0.4 -0.501 31.0-134.8 -69.1 139.4 13.6 5.8 -2.7 33 34 A A E +B 26 0A 35 -7,-0.2 50,-0.5 -2,-0.2 2,-0.3 -0.803 31.9 161.2-102.8 142.9 14.8 3.4 0.0 34 35 A V E -B 25 0A 3 -9,-2.1 -9,-3.3 -2,-0.4 2,-0.4 -0.978 34.9-117.1-151.9 156.0 12.7 1.9 2.7 35 36 A A E -BC 24 81A 10 46,-2.4 46,-3.2 -2,-0.3 2,-0.5 -0.789 22.1-153.8 -99.0 141.2 12.9 -1.0 5.1 36 37 A V E -BC 23 80A 4 -13,-2.9 -13,-2.4 -2,-0.4 2,-0.7 -0.958 3.3-152.5-120.2 116.9 10.3 -3.8 4.9 37 38 A K E -BC 22 79A 39 42,-2.7 42,-2.5 -2,-0.5 2,-0.6 -0.785 15.4-162.2 -87.0 118.7 9.5 -5.8 8.0 38 39 A I E +BC 21 78A 22 -17,-3.1 -17,-1.8 -2,-0.7 2,-0.4 -0.916 12.7 175.5-109.2 114.6 8.3 -9.2 6.8 39 40 A V E -BC 20 77A 16 38,-1.8 38,-1.0 -2,-0.6 2,-1.0 -0.958 27.7-137.8-122.4 137.4 6.4 -11.4 9.3 40 41 A D E - C 0 76A 62 -21,-0.8 36,-0.2 -2,-0.4 -2,-0.0 -0.788 12.1-163.2 -94.8 99.3 4.8 -14.8 8.8 41 42 A M S S+ 0 0 26 34,-1.1 2,-1.7 -2,-1.0 -1,-0.2 0.803 80.1 70.0 -50.1 -36.7 1.4 -14.6 10.6 42 43 A K 0 0 170 33,-0.6 -1,-0.2 3,-0.1 33,-0.0 -0.531 360.0 360.0 -86.9 73.3 1.0 -18.4 10.5 43 44 A R 0 0 184 -2,-1.7 -1,-0.0 0, 0.0 -3,-0.0 -0.735 360.0 360.0-155.9 360.0 3.8 -19.2 13.0 44 ! 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 45 48 A C > 0 0 80 0, 0.0 4,-2.1 0, 0.0 5,-0.4 0.000 360.0 360.0 360.0 118.6 0.2 -13.8 15.2 46 49 A P H > + 0 0 81 0, 0.0 4,-1.4 0, 0.0 5,-0.1 0.825 360.0 49.4 -51.8 -41.1 -2.8 -11.7 14.2 47 50 A E H > S+ 0 0 158 2,-0.2 4,-1.7 3,-0.1 5,-0.2 0.955 113.1 43.0 -68.0 -53.0 -3.1 -10.0 17.6 48 51 A N H >> S+ 0 0 69 1,-0.2 4,-2.4 2,-0.2 3,-0.6 0.976 117.6 43.8 -58.9 -59.5 0.5 -8.9 18.1 49 52 A I H 3X S+ 0 0 8 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.848 110.4 57.2 -56.4 -36.0 1.0 -7.6 14.5 50 53 A K H 3X S+ 0 0 77 -4,-1.4 4,-1.7 -5,-0.4 -1,-0.2 0.879 109.9 44.6 -63.7 -37.2 -2.4 -5.9 14.6 51 54 A K H X S+ 0 0 5 -4,-2.7 3,-0.8 1,-0.2 4,-0.5 0.904 111.1 54.0 -64.9 -40.7 0.7 2.0 17.4 56 59 A N H >< S+ 0 0 4 -4,-2.2 3,-1.6 -5,-0.2 11,-0.3 0.897 100.4 60.1 -60.8 -40.6 3.0 2.7 14.5 57 60 A K H 3< S+ 0 0 134 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.772 102.6 54.4 -59.0 -25.8 0.2 4.6 12.7 58 61 A M H << S+ 0 0 79 -3,-0.8 2,-0.4 -4,-0.7 -1,-0.3 0.612 89.8 98.4 -83.3 -13.3 0.0 7.0 15.6 59 62 A L << + 0 0 12 -3,-1.6 8,-0.5 -4,-0.5 2,-0.2 -0.645 32.5 153.3 -89.8 129.6 3.8 7.9 15.5 60 63 A N + 0 0 118 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.682 27.4 119.3-151.5 89.2 5.2 11.0 13.9 61 64 A H > - 0 0 30 3,-0.4 3,-1.9 -2,-0.2 53,-0.0 -0.986 64.2-120.7-155.0 143.6 8.5 12.3 15.3 62 65 A E T 3 S+ 0 0 117 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.618 113.9 48.2 -61.3 -15.0 12.0 12.8 14.0 63 66 A N T 3 S+ 0 0 14 50,-0.1 80,-2.5 79,-0.1 2,-0.4 0.097 101.2 75.6-113.1 22.7 13.5 10.4 16.6 64 67 A V B < S-e 143 0B 1 -3,-1.9 -3,-0.4 78,-0.3 80,-0.2 -0.999 93.5-102.4-134.1 128.5 11.0 7.6 16.0 65 68 A V - 0 0 8 78,-2.3 -6,-0.1 -2,-0.4 2,-0.1 -0.282 43.8-121.7 -52.2 120.6 11.1 5.3 13.0 66 69 A K - 0 0 60 -4,-0.1 16,-2.2 -2,-0.1 2,-0.5 -0.358 15.6-141.9 -69.1 143.6 8.4 6.5 10.5 67 70 A F E +D 81 0A 31 -8,-0.5 14,-0.2 -11,-0.3 3,-0.1 -0.935 19.9 176.9-108.6 122.6 5.7 4.1 9.4 68 71 A Y E - 0 0 114 12,-2.7 2,-0.3 -2,-0.5 13,-0.2 0.810 53.2 -70.7 -94.9 -36.3 4.6 4.4 5.8 69 72 A G E -D 80 0A 20 11,-1.2 11,-2.8 2,-0.0 -1,-0.3 -0.974 37.5-107.4 165.8-176.9 2.0 1.6 5.5 70 73 A H E -D 79 0A 51 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.999 13.4-150.4-145.4 144.9 1.3 -2.1 5.4 71 74 A R E -D 78 0A 109 7,-1.8 7,-1.7 -2,-0.3 5,-0.0 -0.971 7.6-151.2-120.8 125.7 0.2 -4.6 2.7 72 75 A R > + 0 0 138 -2,-0.5 4,-0.5 5,-0.2 -1,-0.2 0.983 24.1 166.8 -54.0 -82.4 -1.9 -7.7 3.5 73 76 A E T >4 - 0 0 116 2,-0.1 3,-0.9 4,-0.1 2,-0.4 0.959 67.2 -71.0 61.9 57.3 -0.9 -10.3 0.9 74 77 A G T 34 S- 0 0 63 1,-0.2 3,-0.0 3,-0.0 -1,-0.0 -0.511 109.1 -15.8 69.4-119.7 -2.4 -13.4 2.5 75 78 A N T 34 S+ 0 0 98 -2,-0.4 -34,-1.1 1,-0.1 -33,-0.6 -0.079 116.1 89.3-111.6 32.6 -0.5 -14.4 5.6 76 79 A I E << -C 40 0A 42 -3,-0.9 -36,-0.2 -4,-0.5 -1,-0.1 -0.738 65.4-154.5-131.0 83.4 2.6 -12.4 5.0 77 80 A Q E -C 39 0A 3 -38,-1.0 -38,-1.8 -2,-0.4 2,-0.6 -0.362 4.4-158.2 -60.5 129.8 2.3 -8.9 6.6 78 81 A Y E -CD 38 71A 66 -7,-1.7 -7,-1.8 -40,-0.2 2,-0.6 -0.904 6.3-168.4-114.8 101.9 4.5 -6.4 4.8 79 82 A L E -CD 37 70A 0 -42,-2.5 -42,-2.7 -2,-0.6 2,-0.8 -0.814 9.8-151.2 -94.7 118.8 5.3 -3.4 7.1 80 83 A F E +CD 36 69A 26 -11,-2.8 -12,-2.7 -2,-0.6 -11,-1.2 -0.800 28.4 167.4 -92.8 112.1 6.9 -0.5 5.2 81 84 A L E -CD 35 67A 22 -46,-3.2 -46,-2.4 -2,-0.8 -14,-0.2 -0.728 40.6 -71.8-122.4 169.7 9.1 1.5 7.6 82 85 A E - 0 0 19 -16,-2.2 2,-0.5 -2,-0.2 -48,-0.2 -0.302 44.7-129.9 -61.6 137.3 11.8 4.2 7.5 83 86 A Y - 0 0 68 -50,-0.5 2,-0.7 -58,-0.0 -50,-0.1 -0.807 18.7-167.3 -93.3 125.8 15.2 3.1 6.2 84 87 A C > - 0 0 11 -2,-0.5 3,-1.8 52,-0.1 51,-0.3 -0.871 4.7-169.2-116.1 96.3 18.1 4.1 8.5 85 88 A S T 3 S+ 0 0 57 -2,-0.7 51,-0.2 1,-0.3 -1,-0.1 0.687 80.0 70.0 -56.8 -23.2 21.4 3.6 6.6 86 89 A G T 3 S- 0 0 28 49,-1.7 -1,-0.3 1,-0.2 50,-0.2 0.672 91.9-151.6 -71.9 -17.0 23.4 4.0 9.7 87 90 A G E < -F 135 0B 29 -3,-1.8 48,-2.5 48,-0.7 2,-0.3 -0.426 41.0 -13.6 82.6-156.9 22.3 0.7 11.2 88 91 A E E > -F 134 0B 71 46,-0.2 3,-1.2 1,-0.1 4,-0.2 -0.622 47.4-134.8 -89.4 141.8 22.0 -0.1 14.9 89 92 A L G > S+ 0 0 0 44,-3.1 3,-2.1 41,-0.7 4,-0.4 0.814 104.4 73.0 -58.8 -30.8 23.4 1.9 17.7 90 93 A F G > S+ 0 0 100 40,-1.3 3,-1.2 43,-0.3 -1,-0.3 0.885 93.9 52.1 -50.8 -42.2 24.6 -1.5 19.1 91 94 A D G < S+ 0 0 116 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.479 100.7 61.1 -76.4 -3.8 27.2 -1.6 16.3 92 95 A R G < S+ 0 0 90 -3,-2.1 2,-0.6 -4,-0.2 -1,-0.2 0.422 86.6 89.8 -99.9 -2.0 28.6 1.9 17.2 93 96 A I S < S- 0 0 23 -3,-1.2 6,-0.2 -4,-0.4 105,-0.1 -0.868 74.7-138.8-100.5 113.6 29.5 0.7 20.7 94 97 A E B >> -H 98 0C 103 4,-2.6 3,-2.5 -2,-0.6 4,-2.4 -0.540 32.8-102.7 -72.5 127.1 33.0 -0.7 21.0 95 98 A P T 34 S- 0 0 112 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.246 102.7 -3.1 -52.2 130.3 33.1 -3.8 23.2 96 99 A D T 34 S+ 0 0 96 105,-3.1 105,-0.2 1,-0.1 106,-0.1 0.471 133.9 63.3 64.0 5.2 34.5 -2.9 26.7 97 100 A I T <4 S- 0 0 98 -3,-2.5 2,-0.5 104,-0.2 104,-0.3 0.712 75.1-161.9-120.4 -52.2 35.1 0.7 25.5 98 101 A G B < -H 94 0C 0 -4,-2.4 -4,-2.6 102,-0.3 101,-0.2 -0.886 37.4 -73.9 102.0-126.8 31.8 2.4 24.6 99 102 A M - 0 0 19 99,-1.2 5,-0.1 -2,-0.5 -6,-0.1 -0.955 62.3 -55.0-162.0 168.1 32.2 5.5 22.4 100 103 A P >> - 0 0 70 0, 0.0 4,-2.0 0, 0.0 3,-0.6 -0.260 50.2-124.6 -53.9 134.7 33.3 9.1 22.8 101 104 A E H 3> S+ 0 0 44 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.857 109.1 56.6 -49.4 -43.9 31.4 10.9 25.6 102 105 A P H 3> S+ 0 0 41 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.893 107.7 47.8 -58.0 -41.7 30.3 13.7 23.2 103 106 A D H <> S+ 0 0 50 -3,-0.6 4,-2.5 2,-0.2 5,-0.2 0.922 112.2 49.3 -64.8 -44.7 28.7 11.1 20.8 104 107 A A H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.882 110.0 51.2 -62.1 -39.4 26.9 9.3 23.7 105 108 A Q H X S+ 0 0 11 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.946 111.9 46.7 -63.0 -48.8 25.6 12.6 25.0 106 109 A R H X S+ 0 0 58 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.867 113.5 47.7 -62.7 -37.7 24.2 13.5 21.7 107 110 A F H X S+ 0 0 8 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.851 111.1 52.8 -71.7 -32.3 22.6 10.1 21.2 108 111 A F H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.2 -2,-0.2 0.886 106.3 52.5 -67.9 -39.1 21.2 10.3 24.7 109 112 A H H X S+ 0 0 59 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.932 111.3 46.5 -60.2 -47.4 19.6 13.7 23.9 110 113 A Q H X S+ 0 0 25 -4,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.879 110.8 53.4 -63.6 -37.9 17.9 12.2 20.8 111 114 A L H X S+ 0 0 2 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.921 108.8 48.3 -62.9 -46.6 16.8 9.2 22.9 112 115 A M H X S+ 0 0 4 -4,-2.5 4,-2.9 1,-0.2 5,-0.3 0.917 109.5 53.4 -61.3 -43.3 15.2 11.4 25.5 113 116 A A H X S+ 0 0 35 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.926 111.0 46.6 -57.6 -45.9 13.4 13.5 22.8 114 117 A G H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.945 114.8 45.6 -61.9 -48.5 12.0 10.3 21.3 115 118 A V H X S+ 0 0 1 -4,-2.5 4,-2.9 1,-0.2 5,-0.3 0.858 109.6 54.2 -64.0 -38.5 10.9 8.9 24.7 116 119 A V H X S+ 0 0 77 -4,-2.9 4,-2.0 -5,-0.2 -1,-0.2 0.893 110.4 49.1 -61.4 -39.6 9.3 12.2 25.7 117 120 A Y H X S+ 0 0 51 -4,-1.8 4,-1.7 -5,-0.3 -2,-0.2 0.956 112.4 46.1 -63.7 -51.4 7.3 12.1 22.5 118 121 A L H <>S+ 0 0 1 -4,-2.3 5,-2.7 1,-0.2 3,-0.3 0.929 116.0 44.6 -57.8 -49.7 6.1 8.6 23.1 119 122 A H H ><5S+ 0 0 7 -4,-2.9 3,-1.1 1,-0.2 -1,-0.2 0.838 108.7 58.4 -66.0 -32.8 5.2 9.2 26.7 120 123 A G H 3<5S+ 0 0 59 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.843 108.9 44.6 -64.8 -33.7 3.5 12.4 25.8 121 124 A I T 3<5S- 0 0 55 -4,-1.7 -1,-0.3 -3,-0.3 -2,-0.2 0.340 124.2-107.6 -91.0 5.9 1.2 10.5 23.4 122 125 A G T < 5S+ 0 0 1 -3,-1.1 30,-2.7 1,-0.2 31,-1.3 0.665 76.3 123.3 81.3 17.9 0.7 7.9 26.1 123 126 A I E < -I 151 0D 0 -5,-2.7 2,-0.4 28,-0.2 28,-0.2 -0.917 43.6-155.2-118.3 141.2 2.7 4.9 24.7 124 127 A T E -I 150 0D 1 26,-2.8 26,-2.0 -2,-0.4 60,-0.1 -0.905 7.8-152.9-110.1 138.7 5.5 3.0 26.3 125 128 A H - 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0 0 111 -7,-2.8 24,-0.3 -2,-0.2 2,-0.1 -0.959 17.6-124.8-116.7 135.0 -3.2 2.5 33.6 160 163 A L - 0 0 67 -2,-0.4 2,-0.2 22,-0.1 22,-0.2 -0.449 25.2-128.2 -75.3 149.0 -0.6 0.5 35.6 161 164 A L B +K 181 0F 3 20,-2.7 20,-2.1 -2,-0.1 -1,-0.1 -0.676 32.3 166.5 -99.5 155.6 1.2 -2.3 33.8 162 165 A N + 0 0 99 -2,-0.2 2,-0.2 18,-0.2 -1,-0.1 0.422 43.9 106.0-139.6 -14.6 1.5 -6.0 34.9 163 166 A K - 0 0 97 1,-0.1 2,-0.6 2,-0.0 -2,-0.0 -0.528 65.1-133.4 -74.5 136.7 2.8 -7.9 31.9 164 167 A M + 0 0 137 -2,-0.2 2,-0.3 12,-0.0 -1,-0.1 -0.830 47.9 129.9 -94.3 120.5 6.4 -8.9 32.0 165 168 A C + 0 0 26 -2,-0.6 2,-0.4 -39,-0.1 -39,-0.0 -0.974 20.6 73.3-159.5 168.7 8.3 -8.1 28.8 166 169 A G S S- 0 0 28 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.2 -0.919 86.0 -51.4 121.8-149.5 11.5 -6.5 27.5 167 170 A T >> - 0 0 35 -2,-0.4 3,-2.0 -39,-0.1 4,-1.2 -0.987 44.7-126.2-134.5 121.6 15.0 -7.8 27.8 168 171 A L G >4 S+ 0 0 92 -2,-0.4 3,-0.8 1,-0.3 -1,-0.1 0.766 106.4 49.8 -32.0 -58.3 16.5 -8.9 31.1 169 172 A P G 34 S+ 0 0 27 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.808 119.4 39.1 -57.3 -30.1 19.7 -6.7 31.1 170 173 A Y G <4 S+ 0 0 15 -3,-2.0 -2,-0.2 36,-0.1 23,-0.2 0.504 92.5 111.2 -97.8 -8.3 17.6 -3.6 30.3 171 174 A V << - 0 0 11 -4,-1.2 -5,-0.1 -3,-0.8 16,-0.1 -0.411 69.8-115.8 -74.6 143.1 14.6 -4.3 32.5 172 175 A A >> - 0 0 0 -2,-0.1 3,-1.3 1,-0.1 4,-0.5 -0.481 24.0-119.2 -74.9 146.5 13.8 -2.2 35.6 173 176 A P H >> S+ 0 0 0 0, 0.0 4,-1.4 0, 0.0 3,-1.4 0.833 108.8 63.0 -54.9 -37.9 13.9 -4.0 39.0 174 177 A E H 3> S+ 0 0 3 71,-0.3 4,-2.9 1,-0.3 72,-0.0 0.781 92.4 64.8 -60.5 -28.5 10.2 -3.4 39.8 175 178 A L H <4 S+ 0 0 9 -3,-1.3 -1,-0.3 1,-0.2 6,-0.0 0.813 109.9 38.9 -64.6 -28.2 9.2 -5.5 36.8 176 179 A L H << S+ 0 0 68 -3,-1.4 -2,-0.2 -4,-0.5 -1,-0.2 0.708 125.2 36.7 -93.2 -21.8 10.7 -8.5 38.6 177 180 A K H < S+ 0 0 72 -4,-1.4 2,-0.3 1,-0.0 -2,-0.2 0.784 108.1 55.4-102.5 -31.5 9.6 -7.6 42.1 178 181 A R < - 0 0 162 -4,-2.9 3,-0.1 -5,-0.2 -1,-0.0 -0.757 63.5-138.9-111.3 155.5 6.1 -6.1 41.9 179 182 A R S S+ 0 0 198 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.877 93.1 23.4 -72.7 -41.6 2.8 -7.2 40.4 180 183 A E S S+ 0 0 82 -6,-0.0 2,-0.3 -18,-0.0 -18,-0.2 -0.940 71.3 170.0-127.4 151.1 1.9 -3.8 39.0 181 184 A F B -K 161 0F 16 -20,-2.1 -20,-2.7 -2,-0.3 2,-0.2 -0.996 37.8 -93.0-159.2 156.4 4.1 -0.8 38.1 182 185 A H > - 0 0 93 -2,-0.3 4,-0.7 -22,-0.2 -22,-0.1 -0.498 29.8-141.7 -72.4 138.6 4.2 2.6 36.3 183 186 A A H >> S+ 0 0 0 -24,-0.3 4,-1.2 -2,-0.2 3,-1.0 0.955 90.5 57.4 -65.6 -54.5 5.1 2.5 32.6 184 187 A E H 3> S+ 0 0 62 1,-0.2 4,-2.0 2,-0.2 3,-0.4 0.853 101.3 53.0 -49.0 -50.3 7.3 5.6 32.3 185 188 A P H 3> S+ 0 0 26 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.836 104.5 59.1 -59.4 -29.8 9.9 4.8 35.0 186 189 A V H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 3,-0.6 0.947 109.0 49.9 -58.9 -51.4 15.6 2.8 33.5 190 193 A S H 3X S+ 0 0 6 -4,-1.9 4,-2.3 1,-0.3 -1,-0.2 0.860 107.0 55.5 -58.3 -35.9 16.3 1.1 30.2 191 194 A C H 3X S+ 0 0 1 -4,-2.0 4,-2.1 1,-0.2 -1,-0.3 0.865 105.7 54.1 -64.5 -32.7 17.5 4.4 28.8 192 195 A G H - 0 0 19 -2,-1.8 3,-1.7 1,-0.1 7,-0.3 -0.874 68.5-123.4-118.1 149.9 17.9 -8.8 41.0 210 213 A D T 3 S+ 0 0 98 -2,-0.3 6,-0.2 1,-0.3 -1,-0.1 0.852 113.6 62.2 -55.8 -34.7 19.4 -9.0 44.6 211 214 A S T 3 S+ 0 0 107 4,-0.1 2,-0.7 5,-0.0 -1,-0.3 0.740 84.5 88.9 -63.5 -24.7 20.7 -12.4 43.6 212 215 A C S <> S- 0 0 14 -3,-1.7 4,-2.0 1,-0.2 3,-0.3 -0.683 70.9-152.1 -80.5 115.4 22.8 -10.8 40.9 213 216 A Q H > S+ 0 0 111 -2,-0.7 4,-2.1 1,-0.2 5,-0.2 0.879 93.0 55.3 -53.9 -44.5 26.2 -9.9 42.4 214 217 A E H > S+ 0 0 96 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.900 108.6 47.9 -57.9 -43.2 26.8 -7.0 40.0 215 218 A Y H > S+ 0 0 1 -3,-0.3 4,-2.0 -8,-0.3 -1,-0.2 0.901 109.5 52.5 -66.2 -41.3 23.5 -5.4 40.9 216 219 A S H X S+ 0 0 20 -4,-2.0 4,-1.1 -7,-0.3 -1,-0.2 0.892 107.3 53.4 -60.5 -41.1 24.1 -5.7 44.7 217 220 A D H <>S+ 0 0 23 -4,-2.1 5,-2.6 1,-0.2 -1,-0.2 0.830 106.5 52.2 -63.3 -35.3 27.4 -4.0 44.3 218 221 A W H ><5S+ 0 0 10 -4,-1.4 3,-2.0 1,-0.2 -1,-0.2 0.927 107.8 50.9 -67.3 -45.2 25.9 -1.0 42.5 219 222 A K H 3<5S+ 0 0 69 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.766 107.8 54.2 -63.9 -24.1 23.3 -0.6 45.3 220 223 A E T 3<5S- 0 0 118 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.282 117.6-117.1 -90.9 9.5 26.3 -0.6 47.7 221 224 A K T < 5 + 0 0 141 -3,-2.0 2,-1.8 1,-0.2 -3,-0.2 0.779 57.0 157.5 61.3 33.8 27.9 2.2 45.7 222 225 A K > < + 0 0 58 -5,-2.6 3,-1.6 1,-0.2 -1,-0.2 -0.407 6.0 156.6 -85.3 62.7 31.0 0.2 44.7 223 226 A T T 3 + 0 0 43 -2,-1.8 -1,-0.2 1,-0.3 -5,-0.1 0.485 58.1 77.8 -68.5 -2.5 31.6 2.5 41.7 224 227 A Y T 3 S+ 0 0 150 -3,-0.1 -1,-0.3 4,-0.1 2,-0.3 0.434 78.1 104.5 -84.7 1.6 35.3 1.6 41.6 225 228 A L S X> S- 0 0 55 -3,-1.6 4,-1.6 -8,-0.1 3,-0.6 -0.623 91.6 -79.3 -91.7 146.2 34.2 -1.7 39.9 226 229 A N H 3> S+ 0 0 79 -2,-0.3 4,-0.5 1,-0.2 -3,-0.0 0.421 119.8 32.5 -2.2 -71.2 34.6 -2.6 36.3 227 230 A P H >4 S+ 0 0 15 0, 0.0 3,-1.2 0, 0.0 -1,-0.2 0.988 122.5 41.9 -67.1 -56.2 31.7 -0.8 34.5 228 231 A W H X> S+ 0 0 10 -3,-0.6 3,-1.7 1,-0.2 4,-0.6 0.790 101.6 70.5 -60.8 -32.5 31.3 2.4 36.6 229 232 A K H 3< S+ 0 0 140 -4,-1.6 -1,-0.2 1,-0.3 -3,-0.1 0.754 99.6 48.0 -60.0 -26.4 35.0 3.0 37.0 230 233 A K T << S+ 0 0 75 -3,-1.2 -1,-0.3 -4,-0.5 -2,-0.2 0.302 95.1 77.0 -99.5 12.9 35.4 4.0 33.3 231 234 A I T <4 S- 0 0 7 -3,-1.7 -2,-0.1 -4,-0.1 -1,-0.1 0.924 86.8-122.1 -89.6 -46.6 32.5 6.4 33.0 232 235 A D X - 0 0 87 -4,-0.6 4,-2.3 1,-0.1 5,-0.2 0.130 25.0 -85.0 106.5 140.0 33.5 9.7 34.6 233 236 A S H > S+ 0 0 84 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.815 116.3 46.6 -34.8 -67.6 32.0 11.9 37.3 234 237 A A H > S+ 0 0 5 1,-0.2 4,-1.3 2,-0.2 3,-0.4 0.946 118.5 37.6 -51.6 -63.4 29.4 13.9 35.6 235 238 A P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.854 113.8 59.3 -60.6 -31.1 27.6 11.2 33.6 236 239 A L H X S+ 0 0 23 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.883 101.8 53.3 -62.8 -39.8 28.1 8.8 36.5 237 240 A A H X S+ 0 0 33 -4,-2.1 4,-0.8 -3,-0.4 -1,-0.2 0.832 108.0 50.8 -63.8 -34.4 26.1 11.2 38.8 238 241 A L H >X S+ 0 0 0 -4,-1.3 4,-1.5 1,-0.2 3,-1.1 0.946 108.3 51.9 -67.7 -46.8 23.2 11.1 36.2 239 242 A L H 3X S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.3 -2,-0.2 0.825 102.4 59.6 -57.2 -35.9 23.3 7.3 36.2 240 243 A H H 3< S+ 0 0 70 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.805 108.9 45.0 -62.9 -29.9 23.0 7.3 40.0 241 244 A K H << S+ 0 0 81 -3,-1.1 10,-2.1 -4,-0.8 3,-0.4 0.761 117.7 43.3 -83.5 -29.4 19.7 9.2 39.6 242 245 A I H < S+ 0 0 0 -4,-1.5 2,-1.9 1,-0.2 -2,-0.2 0.922 107.0 56.5 -82.3 -50.1 18.4 6.9 36.8 243 246 A L S < S+ 0 0 5 -4,-2.9 2,-0.5 -5,-0.1 -1,-0.2 -0.287 74.9 140.9 -83.2 55.2 19.4 3.5 38.1 244 247 A V - 0 0 41 -2,-1.9 6,-0.2 -3,-0.4 5,-0.1 -0.848 50.5-140.4 -98.1 130.9 17.5 4.0 41.4 245 248 A E S S+ 0 0 60 -2,-0.5 -71,-0.3 4,-0.1 -1,-0.1 0.906 86.3 71.8 -59.0 -48.4 15.6 0.8 42.6 246 249 A N S >> S- 0 0 82 1,-0.2 4,-1.2 -73,-0.1 3,-1.1 -0.613 72.6-154.7 -72.9 113.1 12.5 2.5 43.9 247 250 A P T 34 S+ 0 0 32 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.755 93.2 56.8 -61.5 -24.8 10.6 3.6 40.7 248 251 A S T 34 S+ 0 0 106 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.733 111.4 42.8 -79.1 -19.9 8.9 6.4 42.6 249 252 A A T <4 S+ 0 0 63 -3,-1.1 -1,-0.2 2,-0.1 3,-0.1 0.592 90.5 108.7 -97.5 -13.8 12.2 7.9 43.7 250 253 A R S < S- 0 0 10 -4,-1.2 -8,-0.2 -6,-0.2 -9,-0.1 -0.350 82.3 -96.1 -65.1 143.6 13.9 7.4 40.2 251 254 A I - 0 0 20 -10,-2.1 2,-0.2 -13,-0.1 -1,-0.1 -0.216 38.0-134.1 -59.7 146.7 14.5 10.7 38.3 252 255 A T > - 0 0 71 -3,-0.1 4,-1.9 1,-0.1 5,-0.1 -0.534 23.8-105.7 -96.8 169.3 11.9 11.7 35.7 253 256 A I H > S+ 0 0 19 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.926 118.3 58.2 -63.6 -43.8 12.6 12.9 32.2 254 257 A P H 4 S+ 0 0 70 0, 0.0 -1,-0.2 0, 0.0 4,-0.2 0.921 112.1 42.4 -53.0 -40.3 11.8 16.5 33.0 255 258 A D H >> S+ 0 0 82 1,-0.2 3,-1.4 2,-0.2 4,-0.7 0.822 106.3 61.4 -74.5 -30.5 14.5 16.4 35.7 256 259 A I H >< S+ 0 0 1 -4,-1.9 3,-1.2 1,-0.3 6,-0.2 0.905 99.0 57.7 -60.6 -38.6 17.0 14.5 33.5 257 260 A K T 3< S+ 0 0 91 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.606 106.6 49.6 -68.4 -9.3 16.9 17.5 31.1 258 261 A K T <4 S+ 0 0 140 -3,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.517 84.6 119.7-103.1 -10.0 18.0 19.6 34.0 259 262 A D S 4 S+ 0 0 0 -27,-0.3 3,-1.6 1,-0.2 -1,-0.2 0.910 108.5 58.9 -63.8 -42.0 26.0 16.3 32.4 262 265 A Y T 34 S+ 0 0 34 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.884 113.8 38.7 -53.6 -38.1 22.9 16.5 30.2 263 266 A N T 3< S+ 0 0 100 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.270 88.1 120.0 -98.1 11.8 23.5 20.2 29.8 264 267 A K < - 0 0 87 -3,-1.6 2,-0.4 -4,-0.2 -3,-0.0 -0.654 68.8-120.0 -84.1 126.2 27.3 20.2 29.6 265 268 A P + 0 0 124 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.485 59.8 133.7 -63.9 117.2 28.8 21.6 26.4 266 269 A L + 0 0 50 -2,-0.4 2,-0.4 1,-0.3 -163,-0.1 0.625 46.7 56.9-133.3 -46.0 30.8 18.7 24.8 267 270 A K - 0 0 95 -165,-0.2 -1,-0.3 -166,-0.1 2,-0.1 -0.821 58.2-147.4-109.5 139.7 30.2 18.2 21.1 268 271 A K - 0 0 191 -2,-0.4 3,-0.1 1,-0.2 -2,-0.0 -0.271 36.3 -91.6 -84.2 175.8 30.6 20.4 18.1 269 272 A G - 0 0 65 1,-0.2 2,-0.3 -2,-0.1 -1,-0.2 -0.140 65.4 -53.8 -81.2-177.1 28.4 20.2 15.0 270 273 A A S S- 0 0 82 1,-0.1 -1,-0.2 3,-0.1 -132,-0.0 -0.439 76.0 -92.6 -62.2 119.5 29.1 18.1 11.9 271 274 A K S S+ 0 0 208 -2,-0.3 -1,-0.1 1,-0.1 0, 0.0 0.023 106.2 7.4 -36.1 125.5 32.5 19.1 10.6 272 275 A R 0 0 214 -3,-0.1 -1,-0.1 1,-0.1 -2,-0.0 0.976 360.0 360.0 56.2 87.5 32.3 21.9 8.0 273 276 A P 0 0 166 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.691 360.0 360.0 -29.2 360.0 28.6 22.9 8.2