==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 10-OCT-05 2C3L . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.FOLOPPE,L.M.FISHER,G.FRANCIS,R.HOWES,P.KIERSTAN,A.POTTER . 265 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13718.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 69.8 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 18.1 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 . 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 . 24 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 25.3 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 0 1 1 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 1 0 1 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 2 A A 0 0 155 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -47.1 -0.6 8.6 -13.0 2 3 A V - 0 0 87 1,-0.1 4,-0.1 2,-0.0 3,-0.1 -0.626 360.0-143.2 -79.6 126.4 2.9 7.1 -12.7 3 4 A P S S+ 0 0 81 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.964 81.0 13.2 -54.4 -83.7 3.0 3.3 -13.9 4 5 A F S > S+ 0 0 97 1,-0.2 3,-3.2 2,-0.1 24,-0.3 0.273 83.9 121.5 -92.6 9.6 5.3 1.0 -12.0 5 6 A V T 3 S+ 0 0 53 1,-0.3 -1,-0.2 23,-0.1 25,-0.1 0.594 71.0 61.3 -39.5 -19.9 5.9 3.4 -9.1 6 7 A E T 3 S+ 0 0 112 -3,-0.4 2,-0.5 -4,-0.1 -1,-0.3 0.181 80.9 101.9-103.8 11.7 4.5 0.7 -6.8 7 8 A D < - 0 0 77 -3,-3.2 21,-2.4 2,-0.0 2,-0.4 -0.895 48.1-175.7-101.7 131.7 7.2 -1.9 -7.6 8 9 A W E -A 27 0A 56 -2,-0.5 2,-0.6 19,-0.2 19,-0.2 -0.922 20.3-137.4-121.5 137.9 9.9 -2.5 -5.1 9 10 A D E -A 26 0A 89 17,-2.8 17,-2.3 -2,-0.4 2,-0.5 -0.902 17.6-134.0 -95.0 122.3 12.8 -4.7 -5.4 10 11 A L E +A 25 0A 109 -2,-0.6 15,-0.2 15,-0.2 3,-0.1 -0.691 32.5 178.1 -68.5 120.6 13.6 -6.7 -2.3 11 12 A V E - 0 0 76 13,-2.9 2,-0.3 -2,-0.5 14,-0.2 0.763 46.3 -28.2-108.2 -31.0 17.3 -6.1 -2.2 12 13 A Q E -A 24 0A 106 12,-0.9 12,-3.0 0, 0.0 -1,-0.4 -0.926 63.9 -83.9 179.1 157.0 18.7 -7.8 0.9 13 14 A T E -A 23 0A 53 -2,-0.3 10,-0.2 10,-0.2 3,-0.1 -0.411 29.3-176.3 -69.7 146.1 18.1 -9.0 4.4 14 15 A L E S- 0 0 66 8,-2.8 2,-0.3 1,-0.4 9,-0.2 0.660 70.5 -20.9-115.0 -36.2 18.5 -6.4 7.1 15 16 A G E -A 22 0A 33 7,-1.2 7,-2.3 2,-0.0 2,-1.1 -0.806 53.7-132.0-175.2 134.4 17.9 -8.6 10.1 16 17 A E - 0 0 148 -2,-0.3 5,-0.2 5,-0.2 7,-0.0 -0.590 38.1-163.2 -95.3 70.1 16.2 -11.9 10.6 17 18 A G > - 0 0 35 -2,-1.1 3,-1.3 1,-0.1 -2,-0.0 0.232 33.2 -97.6 -45.2 167.8 14.0 -11.0 13.6 18 19 A A T 3 S+ 0 0 101 1,-0.3 -1,-0.1 3,-0.0 3,-0.1 0.766 124.2 43.0 -66.4 -26.4 12.3 -13.6 15.9 19 20 A Y T 3 S- 0 0 115 1,-0.0 21,-0.7 20,-0.0 2,-0.3 0.344 132.5 -64.6-100.8 -2.5 9.0 -13.3 14.1 20 21 A G E < S- B 0 39A 31 -3,-1.3 2,-0.3 19,-0.1 19,-0.2 -0.960 72.0 -48.1 154.0-137.7 10.4 -13.3 10.6 21 22 A E E - B 0 38A 67 17,-1.1 17,-3.7 -2,-0.3 2,-0.4 -0.968 25.0-143.1-138.6 155.3 12.7 -11.0 8.5 22 23 A V E -AB 15 37A 35 -7,-2.3 -8,-2.8 -2,-0.3 -7,-1.2 -0.964 23.8-166.6-112.1 134.4 13.2 -7.4 7.5 23 24 A Q E -AB 13 36A 32 13,-2.5 13,-1.9 -2,-0.4 2,-0.8 -0.978 25.0-122.2-126.2 135.1 14.4 -6.7 4.0 24 25 A L E -AB 12 35A 14 -12,-3.0 -13,-2.9 -2,-0.4 -12,-0.9 -0.676 36.5-168.5 -69.0 108.9 15.8 -3.5 2.5 25 26 A A E -AB 10 34A 0 9,-3.2 9,-2.6 -2,-0.8 2,-0.4 -0.816 5.3-157.9 -96.3 151.4 13.4 -2.8 -0.5 26 27 A V E -AB 9 33A 33 -17,-2.3 -17,-2.8 -2,-0.3 2,-0.3 -0.988 21.1-118.3-131.2 131.4 14.1 -0.2 -3.2 27 28 A N E > -A 8 0A 7 5,-3.4 4,-2.1 -2,-0.4 -19,-0.2 -0.514 17.4-145.4 -71.9 127.8 11.6 1.5 -5.5 28 29 A R T 4 S+ 0 0 124 -21,-2.4 -1,-0.1 -2,-0.3 -23,-0.1 0.814 95.5 33.0 -68.4 -28.2 12.4 0.7 -9.2 29 30 A V T 4 S+ 0 0 66 -22,-0.4 -1,-0.2 -25,-0.2 -24,-0.1 0.912 133.4 24.9 -88.5 -54.0 11.3 4.2 -10.5 30 31 A T T 4 S- 0 0 57 -25,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.614 90.3-133.4 -92.3 -18.2 12.3 6.5 -7.7 31 32 A E < + 0 0 156 -4,-2.1 -3,-0.1 1,-0.2 2,-0.1 0.546 48.5 159.2 65.7 10.1 15.1 4.5 -6.1 32 33 A E - 0 0 120 -6,-0.1 -5,-3.4 1,-0.0 2,-0.4 -0.359 31.4-140.1 -51.0 135.0 13.5 5.2 -2.7 33 34 A A E +B 26 0A 37 -7,-0.2 46,-0.5 -3,-0.1 2,-0.3 -0.854 25.4 168.2-106.0 143.2 14.5 2.7 0.1 34 35 A V E -BC 25 78A 8 -9,-2.6 -9,-3.2 -2,-0.4 2,-0.4 -0.980 33.1-124.9-142.7 152.0 12.3 1.2 2.8 35 36 A A E -BC 24 77A 10 42,-2.1 42,-2.9 -2,-0.3 2,-0.5 -0.834 23.6-159.4 -92.5 137.1 12.6 -1.6 5.3 36 37 A V E -BC 23 76A 5 -13,-1.9 -13,-2.5 -2,-0.4 2,-0.5 -0.995 5.5-151.7-119.3 116.6 9.8 -4.0 4.9 37 38 A K E -BC 22 75A 14 38,-2.9 38,-2.5 -2,-0.5 2,-0.6 -0.847 13.0-147.9 -94.4 127.0 9.3 -6.1 8.0 38 39 A I E +BC 21 74A 23 -17,-3.7 -17,-1.1 -2,-0.5 2,-0.5 -0.874 20.0 175.3-108.4 114.0 7.8 -9.4 7.1 39 40 A V E -BC 20 73A 16 34,-2.9 34,-3.8 -2,-0.6 2,-1.1 -0.958 19.1-156.8-121.3 117.0 5.4 -11.2 9.6 40 41 A D E > - C 0 72A 67 -21,-0.7 3,-2.5 -2,-0.5 32,-0.2 -0.779 12.3-152.7 -90.3 96.7 3.7 -14.4 8.6 41 42 A M T 3 S+ 0 0 93 30,-1.3 -1,-0.2 -2,-1.1 31,-0.1 0.679 89.2 66.0 -45.5 -22.3 0.7 -14.3 11.0 42 43 A K T 3 0 0 70 1,-0.2 -1,-0.3 -3,-0.0 30,-0.1 0.294 360.0 360.0 -89.5 4.8 0.6 -18.1 10.9 43 44 A R < 0 0 120 -3,-2.5 -1,-0.2 -24,-0.1 -2,-0.1 0.030 360.0 360.0-118.5 360.0 4.0 -18.7 12.6 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 52 A I > 0 0 50 0, 0.0 4,-1.8 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -26.4 0.5 -7.4 15.1 46 53 A K H > + 0 0 153 2,-0.2 4,-2.0 3,-0.2 5,-0.1 0.850 360.0 46.1 -74.4 -28.2 -2.8 -5.6 14.8 47 54 A K H > S+ 0 0 105 2,-0.2 4,-3.8 3,-0.2 5,-0.3 0.924 109.9 51.8 -74.2 -48.3 -1.6 -3.6 17.8 48 55 A E H > S+ 0 0 15 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.842 113.5 45.3 -56.6 -37.1 1.9 -3.0 16.3 49 56 A I H X S+ 0 0 11 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.936 114.9 48.9 -70.4 -47.1 0.2 -1.7 13.2 50 57 A C H X S+ 0 0 73 -4,-2.0 4,-1.3 2,-0.2 -2,-0.2 0.965 112.7 45.0 -52.1 -60.9 -2.2 0.4 15.3 51 58 A I H >X S+ 0 0 3 -4,-3.8 3,-1.0 1,-0.2 4,-0.7 0.947 111.4 55.5 -53.7 -49.6 0.6 1.9 17.5 52 59 A N H >< S+ 0 0 7 -4,-1.8 3,-1.3 -5,-0.3 11,-0.3 0.897 102.2 55.9 -50.3 -43.2 2.7 2.6 14.4 53 60 A K H 3< S+ 0 0 128 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.816 103.5 56.2 -63.3 -29.5 -0.2 4.6 12.7 54 61 A M H << S+ 0 0 90 -4,-1.3 2,-0.4 -3,-1.0 -1,-0.3 0.732 91.5 96.6 -65.1 -22.9 -0.3 6.9 15.8 55 62 A L << + 0 0 14 -3,-1.3 8,-0.4 -4,-0.7 2,-0.3 -0.548 33.0 154.0 -91.5 126.7 3.4 7.9 15.5 56 63 A N + 0 0 114 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.795 27.5 116.3-146.4 104.6 5.0 10.9 13.9 57 64 A H > - 0 0 29 -2,-0.3 3,-1.9 3,-0.3 53,-0.0 -0.939 64.8-117.2-167.2 141.7 8.3 12.2 15.2 58 65 A E T 3 S+ 0 0 125 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.586 113.6 48.2 -62.9 -12.6 11.8 12.6 13.9 59 66 A N T 3 S+ 0 0 11 79,-0.1 80,-3.2 2,-0.1 2,-0.4 0.109 99.8 77.7-113.1 20.1 13.3 10.1 16.5 60 67 A V B < S-e 139 0B 2 -3,-1.9 -3,-0.3 78,-0.3 2,-0.2 -0.979 93.2-104.1-126.4 134.9 10.8 7.4 15.9 61 68 A V - 0 0 8 78,-2.5 2,-0.1 -2,-0.4 -6,-0.1 -0.453 41.9-121.6 -59.4 124.2 11.0 5.1 12.8 62 69 A K - 0 0 71 -2,-0.2 16,-2.7 -4,-0.1 2,-0.5 -0.418 18.0-150.9 -75.3 140.2 8.3 6.2 10.4 63 70 A F E -D 77 0A 29 -8,-0.4 14,-0.2 -11,-0.3 3,-0.1 -0.972 14.0-179.1-113.8 127.4 5.7 3.7 9.4 64 71 A Y E - 0 0 128 12,-3.9 2,-0.3 -2,-0.5 13,-0.1 0.826 51.9 -61.4 -96.3 -42.9 4.3 4.2 5.9 65 72 A G E -D 76 0A 21 11,-0.8 11,-2.5 2,-0.0 2,-0.4 -0.973 42.1 -96.4 174.4-179.2 1.7 1.4 5.5 66 73 A H E -D 75 0A 50 -2,-0.3 2,-0.6 9,-0.2 9,-0.2 -0.977 11.2-157.3-129.5 122.6 0.7 -2.2 5.4 67 74 A R E -D 74 0A 113 7,-0.8 7,-2.2 -2,-0.4 -2,-0.0 -0.884 12.2-160.8 -91.7 122.2 0.2 -4.7 2.6 68 75 A R + 0 0 151 -2,-0.6 -1,-0.1 5,-0.2 7,-0.0 0.717 14.1 176.4 -76.1 -36.4 -2.1 -7.6 3.9 69 76 A E > - 0 0 133 1,-0.1 2,-1.6 2,-0.1 3,-0.7 0.510 61.3 -79.5 33.2 36.9 -1.3 -10.4 1.3 70 77 A G T 3 S- 0 0 74 1,-0.3 -1,-0.1 0, 0.0 3,-0.0 -0.591 113.1 -7.4 86.6 -82.3 -3.4 -13.3 2.8 71 78 A N T 3 S+ 0 0 85 -2,-1.6 -30,-1.3 1,-0.1 2,-0.3 0.745 115.0 86.1-110.2 -54.0 -1.1 -14.5 5.5 72 79 A I E < -C 40 0A 51 -3,-0.7 2,-0.5 -32,-0.2 -32,-0.3 -0.339 64.7-156.4 -47.4 108.6 2.1 -12.6 5.0 73 80 A Q E -C 39 0A 8 -34,-3.8 -34,-2.9 -2,-0.3 2,-0.5 -0.856 7.0-161.7 -88.5 126.6 1.8 -9.2 6.8 74 81 A Y E -CD 38 67A 57 -7,-2.2 -7,-0.8 -2,-0.5 2,-0.5 -0.951 2.7-163.1-107.4 129.7 4.2 -6.6 5.3 75 82 A L E -CD 37 66A 0 -38,-2.5 -38,-2.9 -2,-0.5 2,-0.8 -0.973 10.3-146.9-116.5 134.6 5.0 -3.5 7.3 76 83 A F E +CD 36 65A 26 -11,-2.5 -12,-3.9 -2,-0.5 -11,-0.8 -0.829 30.6 168.2-109.2 102.6 6.5 -0.6 5.5 77 84 A L E -CD 35 63A 19 -42,-2.9 -42,-2.1 -2,-0.8 -14,-0.2 -0.712 39.7 -79.8-125.4 161.4 9.0 1.3 7.6 78 85 A E E -C 34 0A 24 -16,-2.7 2,-0.5 -2,-0.2 -44,-0.1 -0.318 43.5-129.0 -60.4 129.9 11.6 4.0 7.5 79 86 A Y - 0 0 66 -46,-0.5 2,-0.6 -2,-0.1 -46,-0.1 -0.746 18.6-166.0 -83.7 129.5 15.0 2.8 6.3 80 87 A C > - 0 0 10 -2,-0.5 3,-1.3 52,-0.1 51,-0.2 -0.952 6.5-171.9-120.7 105.0 17.9 3.7 8.5 81 88 A S T 3 S+ 0 0 64 -2,-0.6 51,-0.2 1,-0.3 -1,-0.1 0.659 78.8 73.9 -79.1 -17.2 21.1 3.2 6.6 82 89 A G T 3 S- 0 0 14 49,-1.7 -1,-0.3 1,-0.2 50,-0.2 0.599 91.7-149.8 -61.7 -16.2 23.1 3.8 9.8 83 90 A G E < -F 131 0B 31 -3,-1.3 48,-2.2 48,-0.6 2,-0.4 -0.337 42.1 -23.3 71.3-161.7 22.1 0.4 11.1 84 91 A E E > -F 130 0B 66 46,-0.2 3,-2.8 1,-0.1 4,-0.3 -0.714 46.7-130.0 -91.3 133.2 21.7 -0.2 14.9 85 92 A L G > S+ 0 0 0 44,-3.4 3,-1.5 41,-0.4 4,-0.2 0.708 103.7 79.5 -35.6 -33.5 23.3 1.8 17.7 86 93 A F G > S+ 0 0 97 40,-1.2 3,-1.0 43,-0.4 -1,-0.3 0.892 91.5 51.5 -50.9 -36.8 24.3 -1.6 19.0 87 94 A D G < S+ 0 0 111 -3,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.512 99.4 59.8 -82.4 -11.7 27.1 -1.5 16.4 88 95 A R G < S+ 0 0 88 -3,-1.5 2,-0.7 -4,-0.3 -1,-0.3 0.235 86.0 89.8 -97.5 13.1 28.6 1.8 17.3 89 96 A I S < S- 0 0 21 -3,-1.0 6,-0.2 -4,-0.2 105,-0.1 -0.900 72.6-147.6-109.0 107.9 29.3 0.6 20.9 90 97 A E B >> -H 94 0C 129 4,-3.4 4,-3.1 -2,-0.7 3,-1.8 -0.640 31.5-100.9 -80.9 131.0 32.8 -0.9 20.9 91 98 A P T 34 S+ 0 0 107 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.225 101.0 2.7 -49.7 135.3 32.9 -3.8 23.4 92 99 A D T 34 S+ 0 0 95 105,-2.1 105,-0.2 1,-0.2 106,-0.2 0.303 135.5 53.4 69.6 -2.5 34.5 -3.0 26.8 93 100 A I T <4 S- 0 0 118 -3,-1.8 2,-0.6 104,-0.2 104,-0.4 0.684 77.6-161.5-125.9 -53.5 35.0 0.7 25.6 94 101 A G B < -H 90 0C 2 -4,-3.1 -4,-3.4 102,-0.3 101,-0.2 -0.852 38.2 -69.5 107.3-117.8 31.8 2.3 24.4 95 102 A M - 0 0 24 99,-0.8 -6,-0.1 -2,-0.6 102,-0.0 -0.915 66.3 -54.9-167.2 165.0 32.1 5.4 22.2 96 103 A P >> - 0 0 81 0, 0.0 4,-2.1 0, 0.0 3,-0.9 -0.301 49.6-118.2 -51.6 134.7 33.1 9.1 22.8 97 104 A E H 3> S+ 0 0 46 1,-0.3 4,-2.6 2,-0.2 5,-0.1 0.799 112.8 51.1 -40.3 -48.6 31.3 10.9 25.5 98 105 A P H 3> S+ 0 0 32 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.812 107.4 51.5 -63.7 -38.8 29.9 13.5 23.0 99 106 A D H <> S+ 0 0 46 -3,-0.9 4,-2.5 2,-0.2 5,-0.2 0.941 113.2 47.3 -60.2 -45.8 28.6 10.9 20.6 100 107 A A H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.908 109.7 50.6 -58.0 -51.4 26.8 9.3 23.5 101 108 A Q H X S+ 0 0 10 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.868 111.5 49.9 -61.7 -39.6 25.4 12.5 24.9 102 109 A R H X S+ 0 0 52 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.919 111.3 47.4 -62.1 -45.4 24.0 13.3 21.5 103 110 A F H X S+ 0 0 5 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.891 112.0 52.0 -69.1 -34.8 22.4 9.9 21.1 104 111 A F H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.883 105.4 53.5 -61.7 -43.1 21.0 10.3 24.6 105 112 A H H X S+ 0 0 61 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.900 112.6 45.5 -56.7 -38.7 19.4 13.7 23.8 106 113 A Q H X S+ 0 0 27 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.841 110.6 52.4 -76.5 -26.4 17.7 12.0 20.8 107 114 A L H X S+ 0 0 1 -4,-1.7 4,-2.7 2,-0.2 5,-0.2 0.972 110.6 47.7 -72.2 -52.7 16.6 9.1 22.8 108 115 A M H X S+ 0 0 0 -4,-2.4 4,-3.7 2,-0.2 5,-0.3 0.901 110.0 54.2 -46.1 -47.0 15.0 11.4 25.4 109 116 A A H X S+ 0 0 33 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.968 112.3 42.3 -59.0 -50.0 13.3 13.3 22.7 110 117 A G H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.852 115.1 49.2 -66.2 -36.2 11.7 10.3 21.2 111 118 A V H X S+ 0 0 0 -4,-2.7 4,-3.2 2,-0.2 5,-0.4 0.969 109.7 51.2 -70.9 -46.4 10.8 8.8 24.6 112 119 A V H X S+ 0 0 58 -4,-3.7 4,-2.2 1,-0.3 -2,-0.2 0.919 110.3 53.0 -51.1 -43.5 9.2 12.2 25.6 113 120 A Y H X S+ 0 0 50 -4,-2.8 4,-0.7 -5,-0.3 -1,-0.3 0.934 113.0 42.2 -62.5 -40.9 7.3 12.0 22.3 114 121 A L H ><>S+ 0 0 0 -4,-2.2 5,-2.7 1,-0.2 3,-0.9 0.942 114.7 46.7 -74.5 -47.2 6.0 8.5 23.1 115 122 A H H ><5S+ 0 0 7 -4,-3.2 3,-1.6 1,-0.3 -1,-0.2 0.893 107.7 59.1 -60.4 -37.2 5.1 9.0 26.8 116 123 A G H 3<5S+ 0 0 54 -4,-2.2 -1,-0.3 -5,-0.4 -2,-0.2 0.753 107.8 45.1 -68.2 -21.0 3.4 12.2 25.9 117 124 A I T <<5S- 0 0 60 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.391 123.8-106.9-102.7 13.5 1.1 10.3 23.5 118 125 A G T < 5S+ 0 0 0 -3,-1.6 30,-2.7 -4,-0.3 31,-1.1 0.713 75.2 131.8 80.6 21.0 0.6 7.7 26.1 119 126 A I E < -I 147 0D 0 -5,-2.7 2,-0.5 28,-0.2 -1,-0.3 -0.869 40.7-157.2-107.6 140.1 2.6 5.0 24.6 120 127 A T E -I 146 0D 1 26,-3.4 26,-1.8 -2,-0.4 60,-0.1 -0.942 6.5-159.7-110.4 134.8 5.2 2.8 26.2 121 128 A H - 0 0 1 -2,-0.5 23,-0.2 24,-0.2 -1,-0.1 0.900 15.7-170.6 -80.9 -41.7 7.9 1.1 24.1 122 129 A R + 0 0 29 57,-0.1 41,-0.1 1,-0.1 -1,-0.1 0.307 69.7 61.7 77.3 -9.6 8.8 -1.6 26.8 123 130 A D + 0 0 16 18,-0.2 2,-0.4 39,-0.1 -1,-0.1 -0.237 63.8 164.4-138.6 47.6 11.8 -2.9 25.0 124 131 A I + 0 0 3 42,-0.1 39,-0.1 3,-0.1 66,-0.1 -0.578 19.4 128.5 -76.1 127.2 14.3 -0.1 24.7 125 132 A K S > S- 0 0 33 -2,-0.4 3,-2.0 64,-0.1 -40,-0.1 -0.962 70.5 -92.1-169.0 165.2 17.9 -1.2 23.9 126 133 A P G > S+ 0 0 1 0, 0.0 3,-1.4 0, 0.0 -40,-1.2 0.816 121.9 59.4 -62.9 -30.4 20.7 -0.5 21.4 127 134 A E G 3 S+ 0 0 57 1,-0.3 -3,-0.1 -42,-0.2 -40,-0.0 0.672 108.3 46.3 -60.6 -29.6 19.5 -3.2 19.0 128 135 A N G < S+ 0 0 15 -3,-2.0 12,-2.4 -5,-0.1 2,-0.6 0.119 94.4 88.3 -98.5 14.6 16.1 -1.2 18.8 129 136 A L E < - G 0 139B 1 -3,-1.4 -44,-3.4 10,-0.2 -43,-0.4 -0.950 63.4-169.7-119.6 107.7 17.8 2.1 18.3 130 137 A L E -FG 84 138B 34 8,-2.8 8,-3.1 -2,-0.6 2,-0.4 -0.604 9.9-147.5-104.8 155.9 18.4 2.7 14.6 131 138 A L E -FG 83 137B 0 -48,-2.2 -49,-1.7 6,-0.2 -48,-0.6 -0.968 8.2-148.5-131.4 130.6 20.5 5.4 13.0 132 139 A D > - 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0 0 142 -7,-2.4 24,-0.3 -2,-0.1 2,-0.1 -0.995 16.6-127.5-113.0 137.3 -3.1 2.4 33.5 156 163 A L - 0 0 68 -2,-0.4 2,-0.2 22,-0.1 22,-0.2 -0.414 25.3-124.8 -69.3 148.8 -0.6 0.5 35.5 157 164 A L B +K 177 0F 15 20,-3.3 20,-2.4 1,-0.1 -1,-0.1 -0.659 34.0 165.8 -94.0 156.8 1.2 -2.3 33.8 158 165 A N + 0 0 106 -2,-0.2 2,-0.2 18,-0.2 -1,-0.1 0.423 45.6 101.2-132.6 -23.6 1.4 -5.9 34.9 159 166 A K - 0 0 97 1,-0.1 2,-0.5 0, 0.0 -2,-0.0 -0.502 70.0-130.2 -62.9 129.2 2.7 -8.0 31.9 160 167 A M + 0 0 124 -2,-0.2 2,-0.3 12,-0.0 -1,-0.1 -0.758 46.7 143.8 -73.6 119.7 6.4 -8.8 32.2 161 168 A C + 0 0 20 -2,-0.5 2,-0.4 -39,-0.1 -39,-0.1 -0.958 15.9 55.4-155.1-171.6 8.3 -7.9 29.0 162 169 A G S S- 0 0 30 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.1 -0.823 87.8 -43.9 94.0-140.6 11.4 -6.6 27.3 163 170 A T >> - 0 0 35 -2,-0.4 3,-2.0 -41,-0.1 4,-0.6 -0.995 49.5-125.2-146.5 106.9 14.9 -7.9 27.7 164 171 A L G >4 S+ 0 0 85 -2,-0.4 3,-1.2 1,-0.3 -1,-0.1 0.729 103.7 50.2 -36.5 -53.9 16.4 -8.8 31.1 165 172 A P G 34 S+ 0 0 32 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.772 118.9 41.3 -64.4 -18.7 19.6 -6.7 31.3 166 173 A Y G <4 S+ 0 0 12 -3,-2.0 23,-0.2 36,-0.1 -2,-0.2 0.408 92.7 108.5 -99.4 -4.1 17.6 -3.6 30.3 167 174 A V S << S- 0 0 10 -3,-1.2 -5,-0.1 -4,-0.6 16,-0.0 -0.477 71.3-113.3 -90.3 142.9 14.5 -4.2 32.4 168 175 A A >> - 0 0 0 -2,-0.2 3,-0.8 1,-0.1 4,-0.5 -0.393 23.1-123.2 -69.2 148.8 13.6 -2.2 35.6 169 176 A P H >> S+ 0 0 1 0, 0.0 4,-1.4 0, 0.0 3,-0.9 0.804 105.0 65.5 -64.8 -27.4 13.7 -4.0 38.9 170 177 A E H 3> S+ 0 0 6 1,-0.3 4,-2.2 2,-0.2 12,-0.0 0.772 94.2 62.1 -64.3 -24.6 10.0 -3.2 39.8 171 178 A L H <4 S+ 0 0 10 -3,-0.8 -1,-0.3 1,-0.2 6,-0.0 0.819 107.4 41.7 -79.9 -17.5 9.0 -5.3 37.0 172 179 A L H << S+ 0 0 57 -3,-0.9 -1,-0.2 -4,-0.5 -2,-0.2 0.717 125.1 34.9 -87.9 -21.7 10.6 -8.4 38.6 173 180 A K H < S+ 0 0 74 -4,-1.4 2,-0.3 1,-0.0 -2,-0.2 0.687 107.1 63.1-103.5 -17.2 9.3 -7.6 42.1 174 181 A R < - 0 0 158 -4,-2.2 3,-0.1 -5,-0.2 -1,-0.0 -0.829 62.5-141.8-124.1 148.7 5.9 -6.1 41.8 175 182 A R S S+ 0 0 202 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.875 94.2 20.7 -68.5 -39.4 2.6 -7.2 40.5 176 183 A E S S+ 0 0 80 -3,-0.1 2,-0.3 -6,-0.0 -18,-0.2 -0.973 70.3 170.2-134.3 140.6 1.8 -3.8 39.1 177 184 A F B -K 157 0F 13 -20,-2.4 -20,-3.3 -2,-0.3 2,-0.2 -0.986 38.0 -94.4-151.7 156.6 4.0 -0.8 38.1 178 185 A H > - 0 0 84 -2,-0.3 4,-0.5 -22,-0.2 -22,-0.1 -0.489 30.5-139.5 -65.9 136.3 4.0 2.6 36.2 179 186 A A H >> S+ 0 0 0 -24,-0.3 4,-1.4 -2,-0.2 3,-0.6 0.864 91.0 59.7 -64.7 -38.5 5.1 2.4 32.5 180 187 A E H 3> S+ 0 0 65 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.944 100.2 50.8 -73.7 -44.5 7.2 5.6 32.3 181 188 A P H 3> S+ 0 0 26 0, 0.0 4,-2.0 0, 0.0 -1,-0.3 0.780 105.2 61.5 -56.3 -23.3 10.0 4.8 34.9 182 189 A V H - 0 0 20 -2,-2.2 3,-3.6 1,-0.1 6,-0.3 -0.876 66.4-131.3-102.5 132.8 17.9 -8.9 41.1 206 213 A D T 3 S+ 0 0 95 -2,-0.4 -1,-0.1 1,-0.3 6,-0.1 0.609 114.8 62.8 -42.2 -17.0 18.8 -8.9 44.6 207 214 A S T 3 S+ 0 0 105 4,-0.0 2,-0.7 1,-0.0 -1,-0.3 0.352 84.7 92.4 -95.5 6.8 20.3 -12.3 43.5 208 215 A C <> - 0 0 10 -3,-3.6 4,-1.9 1,-0.2 3,-0.4 -0.907 65.1-155.2-103.9 113.3 22.7 -10.5 41.1 209 216 A Q H >> S+ 0 0 115 -2,-0.7 4,-2.1 1,-0.2 3,-0.5 0.941 94.2 49.6 -51.0 -51.8 26.0 -9.8 42.6 210 217 A E H 3> S+ 0 0 88 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.847 109.6 53.2 -66.3 -26.9 26.8 -6.9 40.3 211 218 A Y H 3> S+ 0 0 0 -3,-0.4 4,-2.5 -6,-0.3 -1,-0.3 0.856 107.5 50.1 -70.0 -35.5 23.4 -5.3 41.0 212 219 A S H S+ 0 0 23 -4,-2.1 5,-2.2 2,-0.2 4,-0.8 0.906 108.2 45.8 -60.0 -49.2 27.3 -3.8 44.2 214 221 A W H ><5S+ 0 0 12 -4,-1.9 3,-1.7 2,-0.2 -2,-0.2 0.969 113.2 49.8 -55.7 -54.9 25.6 -0.9 42.4 215 222 A K H 3<5S+ 0 0 69 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.856 111.7 50.2 -56.7 -32.2 23.0 -0.7 45.2 216 223 A E H 3<5S- 0 0 125 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.614 113.7-124.0 -77.0 -12.6 26.0 -0.8 47.6 217 224 A K T <<5 + 0 0 150 -3,-1.7 2,-3.2 -4,-0.8 -3,-0.2 0.600 55.0 154.1 84.4 14.3 27.7 2.0 45.7 218 225 A K > < + 0 0 57 -5,-2.2 3,-1.1 1,-0.2 -1,-0.2 -0.336 7.4 159.5 -76.9 74.5 30.9 0.3 45.0 219 226 A T T 3 + 0 0 42 -2,-3.2 -1,-0.2 1,-0.3 -5,-0.1 0.193 53.0 86.5 -83.5 20.3 31.6 2.3 41.8 220 227 A Y T 3 S+ 0 0 152 4,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.423 82.1 79.7 -96.7 -3.8 35.3 1.6 41.8 221 228 A L S <> S- 0 0 51 -3,-1.1 4,-1.6 1,-0.1 3,-0.4 -0.660 90.9 -59.3 -96.4 162.7 34.3 -1.5 39.9 222 229 A N T 4 S+ 0 0 69 1,-0.3 -1,-0.1 2,-0.3 -2,-0.1 -0.432 112.5 26.6 -72.1 155.8 33.4 -1.8 36.2 223 230 A P T >4 S+ 0 0 4 0, 0.0 3,-0.9 0, 0.0 -1,-0.3 -0.989 125.0 50.1 -81.4 -7.5 31.5 -0.6 34.4 224 231 A W G >> S+ 0 0 10 -3,-0.4 3,-2.2 1,-0.3 4,-0.8 0.815 100.4 62.9 -62.6 -36.0 31.3 2.5 36.6 225 232 A K G 3< S+ 0 0 122 -4,-1.6 -1,-0.3 1,-0.3 -3,-0.1 0.916 100.0 56.7 -60.8 -32.0 35.0 3.1 36.8 226 233 A K G <4 S+ 0 0 68 -3,-0.9 -1,-0.3 1,-0.1 -2,-0.2 0.560 100.2 71.7 -63.7 -5.0 35.1 3.6 33.0 227 234 A I T <4 S- 0 0 4 -3,-2.2 -2,-0.1 -4,-0.2 -1,-0.1 0.951 81.5-127.0-102.3 -56.4 32.5 6.4 33.4 228 235 A D X - 0 0 79 -4,-0.8 4,-1.8 1,-0.2 5,-0.2 0.098 28.3 -94.5 107.9 131.7 33.2 9.8 34.9 229 236 A S H > S+ 0 0 80 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.713 113.9 52.6 -66.0 -37.6 31.7 11.7 37.5 230 237 A A H >> S+ 0 0 3 2,-0.2 4,-1.4 1,-0.2 3,-0.9 0.992 117.2 34.7 -59.6 -66.8 29.3 13.9 35.5 231 238 A P H 3> S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 -2,-0.2 0.801 117.1 55.5 -54.3 -29.2 27.5 11.1 33.4 232 239 A L H 3X S+ 0 0 22 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.770 101.3 56.7 -78.6 -31.9 27.7 8.7 36.3 233 240 A A H X S+ 0 0 0 -4,-1.4 3,-1.3 1,-0.2 4,-1.3 0.947 110.3 52.1 -66.3 -42.0 23.1 11.2 36.1 235 242 A L H 3X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.3 -2,-0.2 0.816 100.7 61.3 -69.8 -29.5 23.2 7.4 36.2 236 243 A H H 3< S+ 0 0 69 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.791 108.3 44.6 -63.9 -25.9 23.0 7.5 40.0 237 244 A K H << S+ 0 0 83 -3,-1.3 10,-2.2 -4,-0.8 3,-0.3 0.777 115.3 45.3 -84.8 -28.3 19.6 9.2 39.6 238 245 A I H < S+ 0 0 0 -4,-1.3 2,-1.7 1,-0.2 -2,-0.2 0.883 106.7 57.1 -82.5 -44.6 18.2 6.9 36.8 239 246 A L S < S+ 0 0 4 -4,-2.3 2,-0.4 -5,-0.2 -1,-0.2 -0.266 73.0 140.7 -90.5 56.5 19.2 3.6 38.2 240 247 A V - 0 0 40 -2,-1.7 6,-0.2 -3,-0.3 -3,-0.1 -0.818 51.8-138.7 -98.4 135.8 17.4 4.1 41.5 241 248 A E S S+ 0 0 70 -2,-0.4 -71,-0.2 4,-0.1 -1,-0.1 0.905 86.7 72.3 -71.2 -36.1 15.7 0.9 42.7 242 249 A N S >> S- 0 0 86 1,-0.2 4,-1.6 2,-0.1 3,-1.1 -0.605 70.8-155.2 -81.7 114.5 12.4 2.6 43.8 243 250 A P T 34 S+ 0 0 34 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.780 93.6 57.7 -64.3 -24.8 10.5 3.6 40.7 244 251 A S T 34 S+ 0 0 106 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.738 112.1 40.1 -71.4 -28.5 8.7 6.3 42.7 245 252 A A T <4 S+ 0 0 65 -3,-1.1 -1,-0.2 2,-0.1 3,-0.1 0.642 91.7 112.3 -93.5 -15.7 12.1 7.9 43.7 246 253 A R S < S- 0 0 7 -4,-1.6 -8,-0.2 -6,-0.2 -9,-0.1 -0.239 79.3 -97.7 -60.9 139.6 13.7 7.4 40.2 247 254 A I - 0 0 20 -10,-2.2 2,-0.2 -13,-0.1 -1,-0.1 -0.188 39.0-140.2 -51.9 146.0 14.4 10.6 38.2 248 255 A T >> - 0 0 73 -3,-0.1 4,-1.2 1,-0.1 3,-0.6 -0.632 26.0 -99.0-105.5 173.0 11.8 11.5 35.5 249 256 A I H >> S+ 0 0 11 1,-0.3 4,-2.1 2,-0.2 3,-1.0 0.901 119.9 54.1 -63.9 -48.4 12.4 12.8 32.1 250 257 A P H 34 S+ 0 0 76 0, 0.0 4,-0.3 0, 0.0 -1,-0.3 0.856 112.3 49.0 -51.2 -33.3 11.8 16.6 32.8 251 258 A D H <4 S+ 0 0 82 -3,-0.6 3,-0.3 2,-0.2 -2,-0.2 0.707 104.6 55.2 -78.8 -24.1 14.4 16.2 35.6 252 259 A I H X< S+ 0 0 1 -4,-1.2 3,-1.4 -3,-1.0 -1,-0.2 0.846 100.9 62.6 -72.8 -34.3 17.0 14.4 33.3 253 260 A K T 3< S+ 0 0 82 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.680 105.8 45.1 -60.8 -20.7 16.6 17.5 31.1 254 261 A K T 3 S+ 0 0 152 -4,-0.3 -1,-0.3 -3,-0.3 -2,-0.2 0.398 86.3 122.4 -97.0 -5.2 18.0 19.7 34.0 255 262 A D <> - 0 0 5 -3,-1.4 4,-1.2 -4,-0.1 5,-0.1 -0.294 68.1-124.8 -69.1 153.1 20.8 17.4 34.8 256 263 A R T 4 S+ 0 0 150 1,-0.2 3,-0.4 2,-0.2 4,-0.4 0.915 108.3 40.6 -67.5 -49.3 24.3 18.9 34.7 257 264 A W T >4 S+ 0 0 0 -27,-0.3 3,-1.0 1,-0.2 -1,-0.2 0.876 109.2 61.6 -67.0 -34.9 25.9 16.4 32.3 258 265 A Y T 34 S+ 0 0 21 1,-0.2 -1,-0.2 -6,-0.2 -2,-0.2 0.892 112.2 38.3 -54.2 -35.1 22.8 16.3 30.2 259 266 A N T 3< S+ 0 0 101 -4,-1.2 -1,-0.2 -3,-0.4 -2,-0.2 0.406 88.8 123.2-104.3 4.6 23.4 20.1 29.6 260 267 A K < - 0 0 88 -3,-1.0 2,-0.3 -4,-0.4 -3,-0.0 -0.452 65.9-122.6 -70.4 122.8 27.2 20.0 29.3 261 268 A P + 0 0 123 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.570 55.5 139.2 -67.4 127.9 28.7 21.4 26.0 262 269 A L + 0 0 53 -2,-0.3 2,-0.4 1,-0.2 -163,-0.1 0.538 44.2 63.8-141.5 -37.8 30.7 18.6 24.4 263 270 A K - 0 0 96 -165,-0.1 2,-0.6 -164,-0.0 -1,-0.2 -0.889 59.6-139.1-121.4 132.2 30.2 18.4 20.6 264 271 A K - 0 0 203 -2,-0.4 0, 0.0 1,-0.1 0, 0.0 -0.758 48.9-102.4 -75.4 118.2 30.9 20.6 17.5 265 272 A G 0 0 71 -2,-0.6 -1,-0.1 1,-0.1 0, 0.0 0.111 360.0 360.0 -40.8 154.4 27.8 20.3 15.2 266 273 A A 0 0 144 -3,-0.1 -1,-0.1 -132,-0.1 -132,-0.0 0.167 360.0 360.0 -36.0 360.0 27.9 18.0 12.1