==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 19-MAY-10 2XF0 . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.P.MATTHEWS,T.MCHARDY,S.KLAIR,K.BOXALL,M.FISHER,M.CHERRY,C. . 251 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12898.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 68.1 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 . 47 18.7 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 . 3 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 68 27.1 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 3 1 0 1 0 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 4 1 0 3 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 1 0 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 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 4 A P 0 0 126 0, 0.0 7,-2.2 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 149.7 8.0 -13.1 -7.0 2 5 A F E -A 7 0A 49 5,-0.2 2,-0.5 17,-0.1 5,-0.3 -0.971 360.0-144.8-137.5 152.8 6.1 -9.8 -7.3 3 6 A V E > -A 6 0A 10 3,-1.8 3,-1.1 -2,-0.3 0, 0.0 -0.974 68.2 -52.0-117.5 120.2 2.9 -8.2 -5.9 4 7 A E T 3 S- 0 0 105 -2,-0.5 -2,-0.0 1,-0.3 0, 0.0 -0.302 123.8 -17.6 54.4-133.1 1.0 -6.0 -8.3 5 8 A D T 3 S+ 0 0 78 -3,-0.1 17,-0.9 2,-0.1 -1,-0.3 0.854 122.0 93.2 -65.3 -39.5 3.5 -3.5 -9.8 6 9 A W E < -AB 3 21A 33 -3,-1.1 -3,-1.8 15,-0.2 2,-0.5 -0.293 62.3-153.4 -65.1 140.3 6.0 -4.2 -7.0 7 10 A D E -AB 2 20A 64 13,-2.1 13,-2.0 -5,-0.3 2,-0.9 -0.945 18.6-128.2-112.7 131.8 8.7 -6.7 -7.4 8 11 A L E + B 0 19A 17 -7,-2.2 11,-0.3 -2,-0.5 3,-0.1 -0.720 32.2 175.7 -84.5 109.5 10.1 -8.4 -4.3 9 12 A V E - 0 0 87 9,-3.1 2,-0.3 -2,-0.9 -1,-0.2 0.933 55.6 -9.7 -81.0 -52.1 13.8 -7.9 -4.7 10 13 A Q E - B 0 18A 104 8,-0.7 8,-2.9 0, 0.0 2,-0.3 -0.986 68.6 -96.6-150.8 159.1 15.3 -9.3 -1.5 11 14 A T E + B 0 17A 81 -2,-0.3 6,-0.3 6,-0.2 -3,-0.0 -0.596 33.2 173.8 -77.4 133.7 14.4 -10.6 2.0 12 15 A L 0 0 72 4,-3.6 5,-0.2 -2,-0.3 -1,-0.2 0.785 360.0 360.0-107.4 -45.3 14.8 -8.0 4.7 13 16 A G 0 0 73 3,-1.6 -2,-0.0 0, 0.0 4,-0.0 -0.135 360.0 360.0-161.3 360.0 13.4 -9.7 7.8 14 ! 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 15 22 A E 0 0 104 0, 0.0 17,-2.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.9 8.3 -12.0 6.3 16 23 A V E - C 0 31A 33 15,-0.2 -4,-3.6 13,-0.0 -3,-1.6 -0.957 360.0-178.6-117.5 122.9 9.5 -8.7 5.0 17 24 A Q E -BC 11 30A 18 13,-1.9 13,-2.6 -2,-0.5 2,-0.6 -0.751 32.1-111.8-110.7 163.2 10.8 -8.2 1.5 18 25 A L E -BC 10 29A 13 -8,-2.9 -9,-3.1 -2,-0.3 -8,-0.7 -0.859 35.6-161.5 -91.9 125.9 12.1 -5.1 -0.3 19 26 A A E -BC 8 28A 0 9,-2.9 9,-3.5 -2,-0.6 2,-0.4 -0.924 8.2-169.4-112.5 134.4 9.7 -4.2 -3.0 20 27 A V E -BC 7 27A 24 -13,-2.0 -13,-2.1 -2,-0.4 2,-0.4 -0.979 23.9-125.1-122.2 132.1 10.6 -1.9 -6.0 21 28 A N E > -B 6 0A 11 5,-2.7 4,-1.1 -2,-0.4 -15,-0.2 -0.621 9.3-148.0 -77.9 129.9 8.0 -0.5 -8.3 22 29 A R T 4 S+ 0 0 135 -17,-0.9 -1,-0.2 -2,-0.4 -16,-0.1 0.842 97.4 35.2 -62.9 -32.6 8.8 -1.4 -12.0 23 30 A V T 4 S+ 0 0 112 1,-0.1 -1,-0.1 3,-0.1 -2,-0.0 0.947 131.1 24.9 -89.2 -59.3 7.2 1.9 -13.0 24 31 A T T 4 S- 0 0 80 2,-0.1 -2,-0.1 1,-0.1 3,-0.1 0.666 90.3-140.5 -84.5 -16.2 8.0 4.5 -10.4 25 32 A E < + 0 0 134 -4,-1.1 -3,-0.1 1,-0.3 2,-0.1 0.518 48.3 152.0 69.9 5.2 11.1 2.6 -9.2 26 33 A E - 0 0 123 -6,-0.1 -5,-2.7 1,-0.1 2,-0.4 -0.409 39.1-137.4 -67.3 140.3 10.2 3.5 -5.7 27 34 A A E +C 20 0A 44 -7,-0.2 43,-0.5 -3,-0.1 2,-0.3 -0.862 28.4 167.9-101.8 133.5 11.3 1.1 -3.0 28 35 A V E -CD 19 69A 5 -9,-3.5 -9,-2.9 -2,-0.4 2,-0.4 -0.833 35.9-106.7-130.0 174.9 9.1 -0.0 -0.2 29 36 A A E -CD 18 68A 9 39,-3.5 39,-2.6 -2,-0.3 2,-0.5 -0.855 32.1-154.7-100.2 138.8 9.0 -2.6 2.6 30 37 A V E -CD 17 67A 0 -13,-2.6 -13,-1.9 -2,-0.4 2,-0.5 -0.966 5.2-158.1-121.0 130.1 6.5 -5.5 2.2 31 38 A K E -CD 16 66A 25 35,-2.5 35,-2.0 -2,-0.5 2,-0.6 -0.912 7.7-163.0-106.9 124.8 5.0 -7.5 5.0 32 39 A I E + D 0 65A 35 -17,-2.8 2,-0.4 -2,-0.5 33,-0.2 -0.919 13.7 172.3-112.9 110.9 3.6 -10.9 4.0 33 40 A V E D 0 64A 49 31,-2.2 31,-3.6 -2,-0.6 -2,-0.0 -0.966 360.0 360.0-121.2 132.2 1.3 -12.6 6.5 34 41 A D 0 0 171 -2,-0.4 -2,-0.0 29,-0.3 0, 0.0 -0.937 360.0 360.0-121.0 360.0 -0.7 -15.8 5.9 35 ! 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 36 51 A N > 0 0 142 0, 0.0 4,-1.5 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 -0.4 -3.6 -9.8 15.5 37 52 A I H > + 0 0 38 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.843 360.0 60.0 -63.3 -36.4 -2.7 -8.6 12.0 38 53 A K H > S+ 0 0 161 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.899 104.7 49.2 -60.8 -42.0 -6.0 -6.7 11.8 39 54 A K H > S+ 0 0 83 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.888 108.0 54.0 -64.1 -40.1 -5.0 -4.6 14.8 40 55 A E H X S+ 0 0 13 -4,-1.5 4,-2.2 1,-0.2 -2,-0.2 0.907 109.5 47.6 -62.2 -42.3 -1.6 -3.9 13.4 41 56 A I H X S+ 0 0 14 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.905 113.0 49.2 -63.9 -41.9 -3.1 -2.6 10.1 42 57 A C H X S+ 0 0 76 -4,-2.0 4,-1.0 1,-0.2 -2,-0.2 0.910 112.4 47.0 -64.0 -43.8 -5.6 -0.5 12.1 43 58 A I H < S+ 0 0 4 -4,-2.9 4,-0.4 1,-0.2 3,-0.2 0.865 107.4 57.3 -65.2 -39.1 -2.8 1.0 14.3 44 59 A N H >< S+ 0 0 4 -4,-2.2 3,-1.1 1,-0.2 11,-0.3 0.855 100.7 56.7 -61.8 -38.1 -0.6 1.7 11.3 45 60 A K H 3< S+ 0 0 150 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.869 102.4 56.4 -61.7 -38.4 -3.3 3.9 9.7 46 61 A M T 3< S+ 0 0 90 -4,-1.0 2,-0.5 -3,-0.2 -1,-0.3 0.602 90.9 98.6 -69.1 -13.8 -3.4 6.1 12.8 47 62 A L < + 0 0 12 -3,-1.1 8,-0.4 -4,-0.4 2,-0.1 -0.700 32.2 153.4 -93.2 125.9 0.3 6.8 12.6 48 63 A N + 0 0 124 -2,-0.5 2,-0.3 6,-0.1 5,-0.1 -0.602 28.7 120.2-142.9 78.6 1.9 10.0 11.1 49 64 A H > - 0 0 28 3,-0.3 3,-1.1 -2,-0.1 52,-0.0 -0.964 61.7-126.3-138.6 155.5 5.3 10.9 12.6 50 65 A E T 3 S+ 0 0 126 -2,-0.3 4,-0.1 1,-0.3 51,-0.1 0.623 111.5 51.4 -79.0 -10.4 8.8 11.3 11.1 51 66 A N T 3 S+ 0 0 11 78,-0.1 79,-2.6 2,-0.1 2,-0.3 -0.065 99.9 75.6-112.3 31.5 10.3 8.9 13.7 52 67 A V B < S-f 130 0B 2 -3,-1.1 -3,-0.3 77,-0.3 79,-0.2 -0.994 93.0-100.4-141.0 134.1 7.8 6.1 12.9 53 68 A V - 0 0 9 77,-2.8 2,-0.1 -2,-0.3 -2,-0.1 -0.287 44.6-113.2 -59.8 133.9 7.8 3.9 9.9 54 69 A K - 0 0 69 -4,-0.1 15,-2.5 -6,-0.1 2,-0.6 -0.406 19.6-146.7 -70.5 140.2 5.3 5.0 7.3 55 70 A F E +E 68 0A 33 -8,-0.4 13,-0.2 -11,-0.3 3,-0.1 -0.935 17.9 177.1-107.9 124.1 2.3 2.9 6.5 56 71 A Y E - 0 0 133 11,-3.4 2,-0.3 -2,-0.6 12,-0.2 0.798 52.6 -78.8 -96.7 -33.9 1.2 3.2 2.9 57 72 A G E -E 67 0A 21 10,-1.1 10,-2.7 2,-0.0 -1,-0.4 -0.885 37.3-105.7 154.2 177.8 -1.6 0.7 2.8 58 73 A H E -E 66 0A 84 -2,-0.3 2,-0.3 8,-0.2 8,-0.2 -0.937 15.6-167.8-134.8 155.0 -2.6 -3.0 2.7 59 74 A R E -E 65 0A 150 6,-1.5 6,-1.5 -2,-0.3 2,-0.2 -0.962 14.6-143.6-145.2 128.1 -4.0 -5.5 0.2 60 75 A R E E 64 0A 182 -2,-0.3 4,-0.2 4,-0.2 -2,-0.0 -0.586 360.0 360.0 -88.8 150.9 -5.4 -9.0 0.9 61 76 A E 0 0 123 2,-2.5 -2,-0.0 -2,-0.2 -1,-0.0 -0.953 360.0 360.0-116.2 360.0 -4.9 -11.9 -1.5 62 ! 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 63 79 A I 0 0 90 0, 0.0 -2,-2.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 131.4 -1.8 -13.8 2.3 64 80 A Q E -DE 33 60A 31 -31,-3.6 -31,-2.2 -4,-0.2 2,-0.5 -0.870 360.0-146.7-110.0 146.8 -2.0 -10.2 3.5 65 81 A Y E -DE 32 59A 28 -6,-1.5 -6,-1.5 -2,-0.3 2,-0.5 -0.924 8.6-167.8-123.0 110.8 0.3 -7.4 2.3 66 82 A L E -DE 31 58A 0 -35,-2.0 -35,-2.5 -2,-0.5 2,-0.6 -0.847 12.2-151.0 -96.7 126.6 1.4 -4.5 4.5 67 83 A F E +DE 30 57A 17 -10,-2.7 -11,-3.4 -2,-0.5 -10,-1.1 -0.880 26.0 170.3-101.4 118.0 3.2 -1.6 2.6 68 84 A L E -DE 29 55A 22 -39,-2.6 -39,-3.5 -2,-0.6 -13,-0.2 -0.898 40.2 -84.6-132.7 151.8 5.7 0.2 4.8 69 85 A E E -D 28 0A 28 -15,-2.5 2,-0.5 -2,-0.3 -41,-0.1 -0.235 43.4-131.8 -52.2 135.4 8.4 2.8 4.5 70 86 A Y - 0 0 59 -43,-0.5 2,-0.7 -41,-0.1 3,-0.1 -0.818 13.0-153.5 -95.8 128.4 11.8 1.3 3.5 71 87 A C > - 0 0 8 -2,-0.5 3,-0.6 1,-0.2 52,-0.2 -0.901 3.8-163.0-104.5 115.3 14.7 2.4 5.5 72 88 A S T 3 S+ 0 0 65 -2,-0.7 51,-0.2 1,-0.2 -1,-0.2 0.859 86.5 60.6 -63.4 -39.8 17.9 2.1 3.6 73 89 A G T 3 S- 0 0 25 49,-1.3 -1,-0.2 1,-0.2 50,-0.2 0.813 91.4-156.6 -58.0 -38.1 20.0 2.3 6.7 74 90 A G E < -G 122 0B 23 48,-1.2 48,-2.6 -3,-0.6 -1,-0.2 -0.559 43.7 -1.9 89.7-161.0 18.6 -0.8 8.3 75 91 A E E >> -G 121 0B 64 46,-0.2 4,-0.7 -2,-0.2 3,-0.6 -0.350 48.8-136.3 -70.8 147.8 18.7 -1.6 12.0 76 92 A L H 3> S+ 0 0 0 44,-2.2 4,-0.8 41,-1.1 3,-0.3 0.735 104.8 73.8 -65.0 -24.4 20.1 0.6 14.8 77 93 A F H >4 S+ 0 0 99 40,-1.1 3,-0.7 43,-0.3 -1,-0.2 0.872 90.9 52.7 -60.0 -40.8 21.4 -2.8 15.9 78 94 A D H <4 S+ 0 0 114 -3,-0.6 -1,-0.2 1,-0.2 -2,-0.2 0.833 102.4 59.6 -63.6 -36.3 24.0 -2.8 13.2 79 95 A R H 3< S+ 0 0 91 -4,-0.7 2,-0.3 -3,-0.3 -1,-0.2 0.654 89.0 86.0 -69.2 -21.6 25.3 0.6 14.2 80 96 A I S << S- 0 0 24 -4,-0.8 6,-0.2 -3,-0.7 105,-0.1 -0.670 72.3-144.3 -76.2 138.6 26.2 -0.6 17.7 81 97 A E B >> -I 85 0C 111 4,-1.0 4,-3.4 -2,-0.3 3,-1.8 -0.902 29.5-104.2-105.0 130.3 29.6 -2.2 18.0 82 98 A P T 34 S+ 0 0 107 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.330 100.9 0.2 -62.6 127.8 29.8 -5.1 20.5 83 99 A D T 34 S+ 0 0 96 105,-2.5 105,-0.2 -2,-0.1 106,-0.1 0.313 136.0 57.6 79.7 -5.9 31.5 -4.3 23.8 84 100 A I T <4 S- 0 0 97 -3,-1.8 2,-0.3 104,-0.2 104,-0.3 0.746 77.3-164.2-118.6 -46.5 31.9 -0.7 22.5 85 101 A G B < -I 81 0C 3 -4,-3.4 -4,-1.0 102,-0.3 101,-0.2 -0.689 39.5 -60.9 90.4-148.7 28.6 0.9 21.5 86 102 A M - 0 0 17 99,-3.0 5,-0.1 -2,-0.3 -6,-0.1 -0.910 64.9 -69.7-134.0 161.1 28.7 4.0 19.4 87 103 A P >> - 0 0 84 0, 0.0 4,-1.7 0, 0.0 3,-1.4 -0.287 48.1-119.4 -56.5 134.2 30.1 7.5 19.8 88 104 A E H 3> S+ 0 0 47 1,-0.3 4,-2.1 2,-0.2 5,-0.2 0.770 111.7 54.8 -46.8 -42.0 28.1 9.4 22.5 89 105 A P H 3> S+ 0 0 34 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.900 109.6 48.8 -60.8 -39.8 27.0 12.2 20.1 90 106 A D H <> S+ 0 0 82 -3,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.889 111.6 48.1 -61.6 -45.5 25.5 9.6 17.8 91 107 A A H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.839 110.1 53.1 -66.5 -36.9 23.7 7.8 20.6 92 108 A Q H X S+ 0 0 20 -4,-2.1 4,-1.8 -5,-0.2 -2,-0.2 0.924 109.8 46.5 -65.7 -47.7 22.3 11.1 22.0 93 109 A R H X S+ 0 0 87 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.915 114.2 48.3 -59.4 -46.3 20.9 12.1 18.6 94 110 A F H X S+ 0 0 5 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.902 110.7 51.3 -59.9 -44.3 19.4 8.6 18.1 95 111 A F H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.793 107.5 53.9 -66.0 -29.9 17.9 8.8 21.7 96 112 A H H X S+ 0 0 60 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.927 109.2 47.0 -67.7 -46.0 16.3 12.2 20.9 97 113 A Q H X S+ 0 0 27 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.833 111.0 53.0 -65.3 -31.6 14.6 10.8 17.8 98 114 A L H X S+ 0 0 1 -4,-1.7 4,-2.6 2,-0.2 5,-0.2 0.899 108.0 49.5 -69.6 -41.7 13.4 7.8 19.8 99 115 A M H X S+ 0 0 0 -4,-1.8 4,-3.0 2,-0.2 5,-0.2 0.899 110.7 51.9 -62.5 -41.0 11.9 10.1 22.5 100 116 A A H X S+ 0 0 28 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.962 113.1 42.6 -56.3 -57.3 10.2 12.0 19.7 101 117 A G H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.887 118.2 45.7 -57.2 -43.8 8.6 8.9 18.2 102 118 A V H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.872 109.6 53.6 -72.9 -40.5 7.7 7.4 21.6 103 119 A V H X S+ 0 0 59 -4,-3.0 4,-1.8 -5,-0.2 -1,-0.2 0.924 110.2 50.4 -53.0 -46.6 6.3 10.7 22.9 104 120 A Y H >X S+ 0 0 49 -4,-2.1 4,-1.1 -5,-0.2 3,-0.5 0.960 110.5 46.2 -59.5 -58.3 4.1 10.8 19.7 105 121 A L H ><>S+ 0 0 0 -4,-2.2 5,-3.2 1,-0.2 3,-1.0 0.919 112.6 51.5 -47.8 -52.4 2.8 7.2 20.1 106 122 A H H ><5S+ 0 0 9 -4,-2.5 3,-1.2 1,-0.3 -1,-0.2 0.817 106.1 55.4 -55.8 -35.3 2.1 7.8 23.8 107 123 A G H <<5S+ 0 0 59 -4,-1.8 -1,-0.3 -3,-0.5 -2,-0.2 0.671 108.6 46.9 -77.7 -19.1 0.1 11.0 23.0 108 124 A I T <<5S- 0 0 60 -4,-1.1 -1,-0.3 -3,-1.0 -2,-0.2 0.009 124.7-104.2-104.2 25.6 -2.2 9.1 20.6 109 125 A G T < 5S+ 0 0 1 -3,-1.2 30,-2.5 1,-0.2 31,-1.1 0.685 78.2 133.8 66.0 22.8 -2.6 6.4 23.3 110 126 A I E < -J 138 0D 0 -5,-3.2 2,-0.5 28,-0.2 28,-0.2 -0.890 35.8-169.5-111.5 130.8 -0.3 3.9 21.6 111 127 A T E -J 137 0D 1 26,-2.3 26,-1.7 -2,-0.4 60,-0.1 -0.967 13.2-155.8-114.1 130.5 2.4 1.8 23.2 112 128 A H - 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0 0 10 -4,-1.3 -5,-0.1 -3,-1.0 16,-0.1 -0.368 68.9-116.7 -72.8 144.4 11.5 -5.6 29.5 159 175 A A - 0 0 0 -2,-0.1 4,-0.5 1,-0.1 3,-0.2 -0.369 20.0-120.8 -74.8 155.3 10.5 -3.8 32.7 160 176 A P S >> S+ 0 0 0 0, 0.0 3,-1.5 0, 0.0 4,-1.1 0.893 107.1 59.5 -64.9 -42.8 10.4 -5.5 36.1 161 177 A E H 3> S+ 0 0 5 1,-0.3 4,-1.9 71,-0.2 3,-0.5 0.856 95.2 64.9 -57.1 -36.2 6.8 -4.8 36.9 162 178 A L H 34 S+ 0 0 9 1,-0.3 -1,-0.3 -3,-0.2 6,-0.0 0.769 108.1 40.1 -60.6 -26.4 5.7 -6.8 33.8 163 179 A L H <4 S+ 0 0 62 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.2 0.667 125.2 38.1 -90.5 -18.7 7.1 -10.0 35.3 164 180 A K H < S+ 0 0 109 -4,-1.1 2,-0.4 -3,-0.5 -2,-0.2 0.406 104.6 72.5-114.3 -0.6 5.9 -9.2 38.8 165 181 A R < - 0 0 124 -4,-1.9 3,-0.1 -5,-0.2 -1,-0.0 -0.932 60.4-145.4-130.7 145.4 2.4 -7.6 38.3 166 182 A R S S+ 0 0 205 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.934 97.5 6.5 -64.3 -47.3 -1.1 -8.6 37.3 167 183 A E S S+ 0 0 81 -3,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.955 72.2 176.9-135.6 155.9 -1.5 -5.2 35.6 168 184 A F B -L 148 0F 4 -20,-1.2 -20,-2.7 -2,-0.3 2,-0.2 -0.989 36.4 -90.9-156.3 154.3 0.9 -2.3 34.9 169 185 A H > - 0 0 84 -2,-0.3 4,-0.7 -22,-0.2 -22,-0.1 -0.465 29.0-140.9 -69.8 139.9 1.0 1.1 33.2 170 186 A A H > S+ 0 0 0 -24,-0.2 4,-1.0 -2,-0.2 -57,-0.1 0.837 90.1 59.1 -70.2 -38.1 2.1 1.0 29.6 171 187 A E H >> S+ 0 0 64 1,-0.2 4,-1.5 2,-0.2 3,-0.7 0.916 100.5 49.7 -67.9 -51.6 4.3 4.2 29.5 172 188 A P H 3> S+ 0 0 25 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.833 106.8 59.6 -55.9 -31.9 7.0 3.4 32.1 173 189 A V H 3X S+ 0 0 13 -4,-0.7 4,-1.9 1,-0.2 -2,-0.2 0.863 105.7 46.9 -64.2 -36.5 7.5 0.0 30.4 174 190 A D H S- 0 0 20 1,-0.1 3,-1.0 2,-0.0 6,-0.3 -0.154 71.4-123.8 -60.3 146.9 14.2 -10.4 37.8 197 213 A D T 3 S+ 0 0 79 1,-0.3 6,-0.2 5,-0.1 -1,-0.1 0.776 108.9 68.5 -60.8 -29.5 15.9 -10.5 41.2 198 214 A S T 3 S+ 0 0 115 4,-0.1 -1,-0.3 5,-0.0 2,-0.1 0.893 82.9 86.4 -59.5 -39.4 16.9 -14.0 40.5 199 215 A C S <> S- 0 0 19 -3,-1.0 4,-1.2 1,-0.1 -7,-0.0 -0.429 76.9-143.5 -64.5 132.9 19.3 -12.7 37.8 200 216 A Q H > S+ 0 0 116 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.871 94.1 55.5 -65.1 -41.1 22.6 -11.7 39.3 201 217 A E H > S+ 0 0 96 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.880 104.8 51.8 -62.8 -41.4 23.3 -8.7 37.1 202 218 A Y H > S+ 0 0 1 -8,-0.3 4,-1.9 -6,-0.3 -1,-0.2 0.892 107.7 53.1 -63.5 -40.0 20.0 -7.0 37.9 203 219 A S H X S+ 0 0 25 -4,-1.2 4,-1.4 -7,-0.2 -1,-0.2 0.884 105.8 53.6 -62.6 -40.3 20.7 -7.3 41.7 204 220 A D H <>S+ 0 0 18 -4,-1.6 5,-2.5 1,-0.2 -1,-0.2 0.888 108.2 49.7 -62.2 -41.1 24.1 -5.7 41.3 205 221 A W H ><5S+ 0 0 11 -4,-1.6 3,-1.4 1,-0.2 -1,-0.2 0.877 107.2 55.0 -63.8 -39.9 22.6 -2.7 39.5 206 222 A K H 3<5S+ 0 0 73 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.803 107.3 50.1 -63.1 -32.5 20.0 -2.3 42.3 207 223 A E T 3<5S- 0 0 119 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.401 118.6-115.2 -85.2 0.1 22.8 -2.2 44.8 208 224 A K T < 5 + 0 0 137 -3,-1.4 2,-1.9 1,-0.2 -3,-0.2 0.824 54.2 163.0 66.9 36.7 24.5 0.5 42.7 209 225 A K > < + 0 0 57 -5,-2.5 3,-0.9 1,-0.2 -1,-0.2 -0.542 4.8 162.0 -84.2 72.6 27.6 -1.5 41.8 210 226 A T T 3 + 0 0 51 -2,-1.9 -1,-0.2 1,-0.2 6,-0.2 0.690 58.0 77.6 -65.0 -24.3 28.5 0.8 39.0 211 227 A Y T 3 S+ 0 0 144 -3,-0.2 -1,-0.2 4,-0.1 5,-0.1 0.850 82.7 79.8 -59.8 -33.1 32.0 -0.4 38.8 212 228 A L S X> S- 0 0 59 -3,-0.9 4,-1.2 1,-0.1 3,-0.5 -0.235 91.1 -55.0 -71.8 160.2 30.9 -3.6 37.0 213 229 A N T 34 S+ 0 0 74 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 -0.465 112.2 20.8 -72.5 151.3 30.1 -3.7 33.3 214 230 A P T >4 S+ 0 0 3 0, 0.0 3,-0.8 0, 0.0 4,-0.3 -0.992 119.3 57.2 -95.5 5.4 28.5 -2.3 31.4 215 231 A W G X4 S+ 0 0 8 -3,-0.5 3,-1.4 1,-0.2 -2,-0.2 0.813 99.3 60.5 -61.2 -36.1 28.1 0.8 33.7 216 232 A K G 3< S+ 0 0 121 -4,-1.2 -1,-0.2 1,-0.3 -3,-0.1 0.804 99.5 57.6 -61.9 -32.2 31.8 1.5 34.0 217 233 A K G < S+ 0 0 68 -3,-0.8 2,-0.4 -5,-0.1 -1,-0.3 0.585 95.7 84.6 -71.9 -14.1 32.0 2.0 30.2 218 234 A I S < S- 0 0 12 -3,-1.4 -31,-0.1 -4,-0.3 -35,-0.0 -0.768 83.8-115.4 -98.3 138.3 29.4 4.7 30.4 219 235 A D > - 0 0 78 -2,-0.4 4,-1.9 1,-0.1 5,-0.1 -0.197 30.1-112.2 -66.8 159.2 30.1 8.4 31.2 220 236 A S H > S+ 0 0 85 2,-0.2 4,-1.7 1,-0.2 -1,-0.1 0.767 110.8 57.0 -71.6 -28.4 28.7 9.8 34.4 221 237 A A H > S+ 0 0 2 2,-0.2 4,-1.4 1,-0.2 27,-0.3 0.977 114.0 37.3 -64.8 -55.6 26.1 12.2 32.8 222 238 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -2,-0.2 0.867 114.1 58.4 -63.1 -34.5 24.3 9.4 30.8 223 239 A L H X S+ 0 0 22 -4,-1.9 4,-1.6 1,-0.2 -2,-0.2 0.862 102.7 53.3 -63.7 -36.4 24.8 7.1 33.7 224 240 A A H X S+ 0 0 42 -4,-1.7 4,-1.0 -3,-0.3 -1,-0.2 0.876 108.0 50.3 -62.5 -42.0 22.9 9.6 35.9 225 241 A L H X S+ 0 0 0 -4,-1.4 4,-1.8 1,-0.2 3,-0.5 0.908 110.4 49.8 -60.7 -44.4 20.0 9.5 33.3 226 242 A L H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.3 -2,-0.2 0.800 103.3 59.9 -67.4 -30.2 20.0 5.7 33.4 227 243 A H H < S+ 0 0 57 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.824 111.0 42.8 -63.3 -30.7 19.9 5.8 37.2 228 244 A K H < S+ 0 0 81 -4,-1.0 10,-1.7 -3,-0.5 3,-0.4 0.797 118.1 44.1 -84.0 -30.6 16.7 7.7 36.7 229 245 A I H < S+ 0 0 0 -4,-1.8 2,-1.7 1,-0.2 -2,-0.2 0.916 105.6 57.8 -83.0 -46.2 15.3 5.5 34.0 230 246 A L S < S+ 0 0 7 -4,-2.8 2,-0.5 -5,-0.1 -1,-0.2 -0.363 73.4 142.4 -86.5 59.0 16.2 2.0 35.4 231 247 A V - 0 0 36 -2,-1.7 6,-0.2 -3,-0.4 5,-0.1 -0.892 48.1-145.2 -97.7 123.3 14.2 2.6 38.6 232 248 A E S S+ 0 0 64 -2,-0.5 -71,-0.2 4,-0.1 -1,-0.1 0.844 83.5 79.3 -61.6 -36.0 12.4 -0.6 39.7 233 249 A N S >> S- 0 0 88 1,-0.2 4,-1.9 -73,-0.1 3,-1.7 -0.652 72.6-154.1 -76.2 108.7 9.3 1.3 41.1 234 250 A P T 34 S+ 0 0 15 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.684 96.3 51.0 -60.1 -16.4 7.3 2.1 37.9 235 251 A S T 34 S+ 0 0 113 1,-0.1 -2,-0.1 -63,-0.0 -3,-0.1 0.648 110.8 44.7 -96.0 -23.1 5.9 5.1 39.8 236 252 A A T <4 S+ 0 0 63 -3,-1.7 -1,-0.1 -5,-0.1 3,-0.1 0.598 91.1 111.4 -91.4 -14.4 9.3 6.5 40.9 237 253 A R S < S- 0 0 10 -4,-1.9 -8,-0.2 -6,-0.2 2,-0.1 -0.214 80.0 -99.5 -61.0 149.6 10.7 5.9 37.4 238 254 A I - 0 0 18 -10,-1.7 2,-0.2 -13,-0.1 -1,-0.1 -0.435 34.8-132.3 -74.2 144.2 11.4 9.1 35.5 239 255 A T >> - 0 0 74 -2,-0.1 4,-2.0 1,-0.1 3,-0.8 -0.602 22.0-110.6 -93.8 158.0 8.9 10.3 32.9 240 256 A I H 3> S+ 0 0 12 1,-0.3 4,-1.8 2,-0.2 5,-0.2 0.894 119.1 57.0 -51.1 -46.8 9.7 11.4 29.3 241 257 A P H 3> S+ 0 0 86 0, 0.0 4,-0.6 0, 0.0 -1,-0.3 0.855 111.3 44.9 -54.8 -33.8 8.8 15.0 30.2 242 258 A D H <4 S+ 0 0 81 -3,-0.8 3,-0.5 2,-0.2 4,-0.4 0.814 104.5 60.9 -77.9 -31.8 11.5 14.7 32.9 243 259 A I H >< S+ 0 0 2 -4,-2.0 3,-1.0 1,-0.2 6,-0.2 0.838 98.9 59.2 -63.1 -31.6 14.0 13.0 30.6 244 260 A K H 3< S+ 0 0 82 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.841 104.2 49.3 -63.6 -36.4 13.9 16.1 28.4 245 261 A K T 3< S+ 0 0 165 -4,-0.6 -1,-0.3 -3,-0.5 -2,-0.2 0.464 85.7 121.9 -82.5 -3.4 15.1 18.2 31.3 246 262 A D <> - 0 0 6 -3,-1.0 4,-1.6 -4,-0.4 5,-0.1 -0.330 67.9-130.0 -62.3 141.6 17.9 15.8 32.0 247 263 A R H > S+ 0 0 146 1,-0.2 4,-0.5 2,-0.2 -1,-0.1 0.897 106.2 46.4 -62.8 -43.8 21.4 17.3 31.9 248 264 A W H >4 S+ 0 0 1 -27,-0.3 3,-0.8 1,-0.2 -1,-0.2 0.878 108.1 57.9 -64.8 -37.7 22.9 14.7 29.6 249 265 A Y H 34 S+ 0 0 14 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.873 114.6 37.0 -61.1 -39.5 19.9 14.9 27.3 250 266 A N H 3< S+ 0 0 97 -4,-1.6 -1,-0.3 2,-0.1 -2,-0.2 0.396 92.0 117.0 -94.0 0.4 20.5 18.6 26.8 251 267 A K << - 0 0 69 -3,-0.8 2,-0.2 -4,-0.5 -3,-0.0 -0.512 68.8-119.6 -71.9 133.9 24.3 18.4 26.8 252 268 A P - 0 0 117 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.552 38.5-171.0 -73.3 135.3 26.0 19.5 23.6 253 269 A L 0 0 46 -2,-0.2 0, 0.0 -164,-0.1 0, 0.0 -0.938 360.0 360.0-134.9 154.3 28.1 16.7 22.0 254 270 A K 0 0 235 -2,-0.3 -166,-0.0 0, 0.0 -164,-0.0 -0.859 360.0 360.0 109.0 360.0 30.7 16.0 19.3