==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 03-JUL-09 2WMX . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.P.MATTHEWS,S.KLAIR,S.BURNS,K.BOXALL,M.CHERRY,M.FISHER, . 248 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12560.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 68.5 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 . 44 17.7 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 . 2 0.8 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 . 20 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 25.8 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 2 0 0 1 0 0 2 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 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 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 7 A E 0 0 201 0, 0.0 2,-0.5 0, 0.0 17,-0.0 0.000 360.0 360.0 360.0 -31.0 4.3 1.4 -6.7 2 8 A D - 0 0 86 2,-0.0 17,-2.8 0, 0.0 2,-0.4 -0.821 360.0-172.0-100.1 130.6 6.9 -1.2 -7.3 3 9 A W E -A 18 0A 80 -2,-0.5 2,-0.5 15,-0.2 15,-0.2 -0.969 15.6-141.5-120.6 134.5 9.7 -1.9 -4.8 4 10 A D E -A 17 0A 95 13,-3.0 13,-2.4 -2,-0.4 2,-1.5 -0.817 16.1-133.9 -92.7 130.4 12.7 -4.2 -5.4 5 11 A L E +A 16 0A 78 -2,-0.5 11,-0.2 11,-0.2 3,-0.1 -0.661 29.0 178.7 -84.5 86.7 13.8 -6.2 -2.3 6 12 A V E - 0 0 87 -2,-1.5 2,-0.3 9,-1.0 -1,-0.2 0.937 54.6 -26.2 -53.1 -59.5 17.6 -5.6 -2.5 7 13 A Q E -A 15 0A 101 8,-0.8 8,-2.9 0, 0.0 2,-0.4 -0.976 63.8 -91.6-156.4 162.9 18.8 -7.5 0.6 8 14 A T E -A 14 0A 71 -2,-0.3 6,-0.3 6,-0.2 -3,-0.0 -0.697 30.1-178.8 -84.4 133.3 17.9 -8.7 4.0 9 15 A L 0 0 72 4,-3.1 5,-0.2 -2,-0.4 -1,-0.1 0.777 360.0 360.0-101.1 -36.8 18.8 -6.3 6.9 10 16 A G 0 0 71 3,-1.6 3,-1.7 0, 0.0 -1,-0.3 -0.997 360.0 360.0-138.6 360.0 17.7 -8.3 9.9 11 ! 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 12 22 A E 0 0 105 0, 0.0 17,-3.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 154.5 12.5 -10.6 8.9 13 23 A V E - B 0 28A 38 -3,-1.7 -4,-3.1 15,-0.2 -3,-1.6 -0.983 360.0-169.8-127.7 132.7 13.3 -7.1 7.5 14 24 A Q E -AB 8 27A 35 13,-2.1 13,-2.4 -2,-0.4 2,-0.4 -0.935 25.6-118.7-124.3 145.4 14.5 -6.3 4.0 15 25 A L E -AB 7 26A 15 -8,-2.9 -9,-1.0 -2,-0.4 -8,-0.8 -0.665 34.5-163.1 -78.3 128.1 15.8 -3.2 2.3 16 26 A A E -AB 5 25A 0 9,-3.8 9,-2.7 -2,-0.4 2,-0.4 -0.925 8.7-163.4-119.4 140.4 13.5 -2.0 -0.5 17 27 A V E -AB 4 24A 29 -13,-2.4 -13,-3.0 -2,-0.4 7,-0.2 -0.986 26.1-116.0-125.5 129.3 14.2 0.4 -3.3 18 28 A N E > -A 3 0A 11 5,-2.6 4,-1.4 -2,-0.4 -15,-0.2 -0.416 15.7-138.6 -66.6 129.2 11.6 2.0 -5.5 19 29 A R T 4 S+ 0 0 164 -17,-2.8 -1,-0.1 -2,-0.2 -16,-0.1 0.851 99.2 25.9 -54.2 -40.1 11.7 1.0 -9.1 20 30 A V T 4 S+ 0 0 123 -18,-0.4 -1,-0.2 1,-0.0 -17,-0.1 0.911 135.2 26.3 -91.8 -50.6 11.1 4.6 -10.3 21 31 A T T 4 S- 0 0 71 2,-0.1 -2,-0.1 1,-0.0 3,-0.1 0.686 88.4-138.0 -90.8 -23.1 12.3 7.0 -7.6 22 32 A E < + 0 0 149 -4,-1.4 -3,-0.1 1,-0.2 2,-0.1 0.621 44.4 159.3 69.5 15.0 14.9 4.7 -6.1 23 33 A E - 0 0 122 -6,-0.1 -5,-2.6 1,-0.1 2,-0.4 -0.385 35.2-129.9 -63.7 145.8 13.9 5.7 -2.6 24 34 A A E +B 17 0A 41 -7,-0.2 44,-0.6 -3,-0.1 2,-0.3 -0.826 33.0 162.2-104.5 140.2 14.9 3.2 0.1 25 35 A V E -BC 16 67A 8 -9,-2.7 -9,-3.8 -2,-0.4 2,-0.4 -0.915 32.9-117.1-142.3 171.8 12.7 1.8 2.7 26 36 A A E -BC 15 66A 9 40,-2.9 40,-3.3 -2,-0.3 2,-0.5 -0.929 20.8-156.4-115.3 138.7 12.6 -1.2 5.1 27 37 A V E -BC 14 65A 3 -13,-2.4 -13,-2.1 -2,-0.4 2,-0.6 -0.950 4.2-153.6-123.3 117.2 10.0 -3.9 5.0 28 38 A K E -BC 13 64A 30 36,-2.1 36,-2.0 -2,-0.5 2,-0.7 -0.790 12.8-159.9 -89.3 118.6 9.1 -6.0 8.0 29 39 A I E + C 0 63A 33 -17,-3.5 2,-0.5 -2,-0.6 34,-0.2 -0.882 16.8 170.4-106.2 107.5 7.8 -9.3 6.9 30 40 A V E - C 0 62A 50 32,-2.1 32,-2.1 -2,-0.7 2,-0.4 -0.960 19.5-154.5-123.2 120.0 5.7 -11.2 9.5 31 41 A D 0 0 134 -2,-0.5 -2,-0.0 30,-0.2 32,-0.0 -0.784 360.0 360.0 -93.9 132.2 3.6 -14.3 8.9 32 42 A M 0 0 160 -2,-0.4 -1,-0.2 3,-0.0 0, 0.0 0.943 360.0 360.0 -94.4 360.0 0.7 -14.9 11.2 33 ! 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 34 51 A N > 0 0 134 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -50.3 1.0 -8.1 18.5 35 52 A I H > + 0 0 19 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.852 360.0 53.8 -71.5 -36.3 1.2 -7.1 14.9 36 53 A K H > S+ 0 0 171 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.881 113.1 44.6 -64.8 -38.0 -2.2 -5.3 14.8 37 54 A K H > S+ 0 0 82 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.873 107.5 58.1 -73.3 -39.5 -1.1 -3.2 17.8 38 55 A E H X S+ 0 0 7 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.907 112.5 41.6 -54.2 -43.0 2.4 -2.6 16.2 39 56 A I H X S+ 0 0 22 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.910 112.5 53.4 -72.5 -45.6 0.6 -1.1 13.2 40 57 A C H X S+ 0 0 81 -4,-2.2 4,-0.6 2,-0.2 -2,-0.2 0.937 113.7 43.4 -51.8 -51.6 -2.0 0.8 15.3 41 58 A I H >X S+ 0 0 4 -4,-3.1 3,-1.6 1,-0.2 4,-0.7 0.934 109.8 55.5 -63.9 -48.2 0.8 2.4 17.3 42 59 A N H >< S+ 0 0 5 -4,-2.3 3,-1.0 -5,-0.3 11,-0.3 0.840 99.6 62.6 -53.3 -34.2 3.0 3.2 14.3 43 60 A K H 3< S+ 0 0 77 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.769 103.1 49.2 -65.0 -25.7 0.0 5.1 12.8 44 61 A M H << S+ 0 0 82 -3,-1.6 2,-0.5 -4,-0.6 -1,-0.2 0.612 91.8 101.1 -84.1 -14.3 0.2 7.6 15.7 45 62 A L << + 0 0 12 -3,-1.0 8,-0.5 -4,-0.7 2,-0.3 -0.633 31.7 154.4 -89.5 119.6 3.9 8.2 15.5 46 63 A N + 0 0 118 -2,-0.5 2,-0.3 6,-0.1 5,-0.1 -0.722 26.8 120.9-138.9 93.6 5.4 11.3 13.8 47 64 A H > - 0 0 27 3,-0.3 3,-1.7 -2,-0.3 52,-0.0 -0.998 61.7-127.3-154.1 145.9 8.9 12.3 15.1 48 65 A E T 3 S+ 0 0 118 -2,-0.3 4,-0.1 1,-0.3 51,-0.1 0.637 113.1 49.3 -67.9 -13.8 12.4 12.9 13.7 49 66 A N T 3 S+ 0 0 11 78,-0.1 79,-2.5 49,-0.1 2,-0.4 0.114 102.0 73.2-112.4 17.2 13.8 10.6 16.4 50 67 A V B < S-e 128 0B 2 -3,-1.7 -3,-0.3 77,-0.3 79,-0.2 -0.993 94.8 -99.6-129.1 137.9 11.3 7.7 15.8 51 68 A V - 0 0 9 77,-2.9 2,-0.1 -2,-0.4 -6,-0.1 -0.380 46.1-117.6 -56.2 123.4 11.4 5.4 12.8 52 69 A K - 0 0 66 -2,-0.2 15,-3.0 -4,-0.1 2,-0.6 -0.388 17.0-141.3 -70.8 138.6 8.8 6.6 10.3 53 70 A F E +D 66 0A 40 -8,-0.5 13,-0.2 -11,-0.3 3,-0.1 -0.907 22.0 174.4-100.2 120.4 5.9 4.4 9.4 54 71 A Y E - 0 0 122 11,-3.8 2,-0.3 -2,-0.6 12,-0.2 0.872 52.6 -77.1 -91.0 -45.2 4.9 4.5 5.7 55 72 A G E -D 65 0A 18 10,-1.1 10,-3.3 2,-0.0 -1,-0.3 -0.989 35.8-111.1 171.8-165.9 2.2 1.8 5.6 56 73 A H E -D 64 0A 99 -2,-0.3 2,-0.4 8,-0.2 8,-0.2 -0.994 9.2-151.1-155.6 153.3 1.3 -1.8 5.5 57 74 A R E -D 63 0A 45 6,-1.6 6,-1.9 -2,-0.3 2,-1.3 -0.990 11.1-146.8-133.6 127.3 -0.2 -4.5 3.1 58 75 A R E D 62 0A 83 -2,-0.4 4,-0.2 4,-0.2 -2,-0.0 -0.667 360.0 360.0 -93.9 83.3 -2.2 -7.5 4.2 59 76 A E 0 0 94 -2,-1.3 -2,-0.0 2,-0.8 -1,-0.0 -0.575 360.0 360.0 -77.4 360.0 -1.2 -10.1 1.6 60 ! 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 61 79 A I 0 0 60 0, 0.0 -2,-0.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 131.4 1.8 -12.6 5.7 62 80 A Q E -CD 30 58A 19 -32,-2.1 -32,-2.1 -4,-0.2 2,-0.5 -0.938 360.0-149.4-128.4 143.0 1.9 -8.9 6.5 63 81 A Y E -CD 29 57A 78 -6,-1.9 -6,-1.6 -2,-0.3 2,-0.5 -0.938 6.7-166.8-118.8 120.7 4.2 -6.1 5.2 64 82 A L E -CD 28 56A 0 -36,-2.0 -36,-2.1 -2,-0.5 2,-0.8 -0.922 11.9-149.0-108.4 126.8 5.2 -3.0 7.2 65 83 A F E +CD 27 55A 50 -10,-3.3 -11,-3.8 -2,-0.5 -10,-1.1 -0.832 29.0 171.0 -98.5 108.2 6.8 -0.1 5.4 66 84 A L E -CD 26 53A 20 -40,-3.3 -40,-2.9 -2,-0.8 -13,-0.2 -0.842 40.8 -85.6-123.5 149.8 9.3 1.6 7.7 67 85 A E E -C 25 0A 23 -15,-3.0 2,-0.4 -2,-0.3 -42,-0.2 -0.217 44.9-127.3 -53.3 139.3 11.9 4.3 7.4 68 86 A Y - 0 0 58 -44,-0.6 2,-0.7 -52,-0.1 -44,-0.1 -0.785 16.6-158.9 -94.1 133.5 15.2 2.9 6.3 69 87 A C > - 0 0 12 -2,-0.4 3,-1.3 1,-0.1 51,-0.2 -0.893 9.6-173.9-115.9 101.1 18.3 3.8 8.4 70 88 A S T 3 S+ 0 0 69 -2,-0.7 51,-0.2 1,-0.3 -1,-0.1 0.606 79.1 74.6 -71.0 -10.1 21.5 3.4 6.5 71 89 A G T 3 S- 0 0 22 49,-2.3 -1,-0.3 1,-0.2 50,-0.2 0.804 91.9-148.7 -71.1 -29.6 23.4 4.1 9.7 72 90 A G E < -F 120 0B 32 -3,-1.3 48,-2.3 48,-0.8 -1,-0.2 -0.557 39.2 -29.5 90.2-160.6 22.6 0.7 11.1 73 91 A E E > -F 119 0B 64 46,-0.2 3,-0.9 -2,-0.2 46,-0.2 -0.561 50.7-122.2 -96.9 159.5 22.2 0.1 14.7 74 92 A L G > S+ 0 0 1 44,-2.3 3,-2.7 41,-1.1 4,-0.3 0.805 104.5 72.0 -70.0 -29.1 23.8 1.9 17.6 75 93 A F G > S+ 0 0 56 40,-0.7 3,-1.2 1,-0.3 -1,-0.2 0.809 91.7 59.0 -56.0 -30.1 25.4 -1.2 19.0 76 94 A D G < S+ 0 0 124 -3,-0.9 -1,-0.3 1,-0.3 -2,-0.2 0.369 98.9 59.0 -84.1 7.4 27.8 -1.2 16.1 77 95 A R G < S+ 0 0 92 -3,-2.7 2,-0.6 1,-0.1 -1,-0.3 0.329 89.5 86.5-110.2 1.0 28.9 2.3 17.2 78 96 A I S < S- 0 0 17 -3,-1.2 6,-0.2 -4,-0.3 105,-0.1 -0.918 72.6-143.5-107.2 115.4 30.0 1.0 20.6 79 97 A E B >> -H 83 0C 114 4,-2.7 4,-3.0 -2,-0.6 3,-1.7 -0.624 36.3-105.9 -71.3 122.4 33.5 -0.4 20.8 80 98 A P T 34 S+ 0 0 95 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.236 98.7 0.8 -55.0 138.5 33.3 -3.4 23.2 81 99 A D T 34 S+ 0 0 99 105,-2.3 105,-0.2 1,-0.2 106,-0.2 0.312 134.5 58.5 65.1 -8.5 34.9 -2.7 26.6 82 100 A I T <4 S- 0 0 111 -3,-1.7 2,-0.5 104,-0.2 104,-0.2 0.778 79.9-161.6-111.7 -52.1 35.6 0.9 25.5 83 101 A G B < -H 79 0C 2 -4,-3.0 -4,-2.7 102,-0.3 101,-0.2 -0.901 34.6 -64.7 106.9-128.6 32.4 2.6 24.5 84 102 A M - 0 0 24 99,-1.0 -6,-0.1 -2,-0.5 2,-0.1 -0.956 61.5 -66.0-154.3 165.6 32.6 5.7 22.3 85 103 A P >> - 0 0 80 0, 0.0 4,-1.8 0, 0.0 3,-1.4 -0.401 49.4-122.0 -59.6 136.3 33.8 9.3 22.5 86 104 A E H 3> S+ 0 0 47 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.807 108.7 60.2 -51.1 -39.1 31.8 11.2 25.1 87 105 A P H 3> S+ 0 0 59 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.860 107.7 45.0 -59.8 -35.1 30.6 13.9 22.7 88 106 A D H <> S+ 0 0 76 -3,-1.4 4,-2.5 2,-0.2 5,-0.2 0.883 110.0 55.0 -75.1 -39.3 28.9 11.2 20.5 89 107 A A H X S+ 0 0 0 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.914 109.8 47.2 -54.1 -47.1 27.4 9.5 23.5 90 108 A Q H X S+ 0 0 16 -4,-2.3 4,-3.1 2,-0.2 -1,-0.2 0.912 110.6 50.3 -64.1 -48.7 25.8 12.8 24.6 91 109 A R H X S+ 0 0 86 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.932 112.7 46.8 -56.2 -48.3 24.4 13.7 21.2 92 110 A F H X S+ 0 0 8 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.905 112.9 49.8 -62.4 -41.9 22.8 10.2 20.9 93 111 A F H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.889 107.9 53.6 -64.6 -39.6 21.4 10.5 24.4 94 112 A H H X S+ 0 0 57 -4,-3.1 4,-2.1 2,-0.2 -2,-0.2 0.928 114.1 42.4 -55.5 -46.9 20.0 14.0 23.6 95 113 A Q H X S+ 0 0 27 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.858 111.4 54.4 -70.9 -35.5 18.2 12.5 20.6 96 114 A L H X S+ 0 0 2 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.874 110.2 47.8 -64.6 -36.4 17.2 9.4 22.6 97 115 A M H X S+ 0 0 0 -4,-2.3 4,-3.2 2,-0.2 5,-0.2 0.889 108.8 52.9 -72.3 -40.1 15.6 11.7 25.1 98 116 A A H X S+ 0 0 27 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.943 111.7 47.3 -56.1 -49.2 13.9 13.7 22.4 99 117 A G H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.928 115.0 45.1 -56.6 -48.3 12.4 10.4 21.0 100 118 A V H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.3 0.910 109.0 54.3 -69.4 -41.5 11.3 9.3 24.4 101 119 A V H X S+ 0 0 61 -4,-3.2 4,-2.1 1,-0.2 -1,-0.2 0.934 110.2 49.9 -55.0 -46.6 9.8 12.6 25.5 102 120 A Y H X S+ 0 0 51 -4,-2.1 4,-1.5 -5,-0.2 -2,-0.2 0.956 111.4 45.8 -56.4 -57.5 7.7 12.5 22.3 103 121 A L H ><>S+ 0 0 0 -4,-2.1 5,-2.7 1,-0.2 3,-0.8 0.941 115.8 45.1 -52.8 -54.6 6.4 8.9 22.9 104 122 A H H ><5S+ 0 0 7 -4,-2.7 3,-1.8 1,-0.2 -1,-0.2 0.860 106.4 64.4 -59.4 -32.2 5.6 9.5 26.5 105 123 A G H 3<5S+ 0 0 56 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.844 108.2 38.4 -59.4 -37.1 4.0 12.8 25.4 106 124 A I T <<5S- 0 0 58 -4,-1.5 -1,-0.3 -3,-0.8 -2,-0.2 0.002 125.8-100.4-103.8 27.5 1.4 10.9 23.4 107 125 A G T < 5S+ 0 0 0 -3,-1.8 30,-2.9 1,-0.2 31,-1.3 0.686 78.0 132.7 70.7 25.0 1.0 8.2 26.0 108 126 A I E < -I 136 0D 0 -5,-2.7 2,-0.5 28,-0.2 28,-0.2 -0.902 37.7-162.3-113.4 134.3 3.2 5.5 24.5 109 127 A T E -I 135 0D 0 26,-2.9 26,-2.0 -2,-0.4 60,-0.1 -0.957 10.1-156.6-113.2 132.0 5.9 3.4 26.1 110 128 A H - 0 0 1 -2,-0.5 23,-0.2 24,-0.2 -1,-0.1 0.935 17.0-167.4 -68.7 -47.0 8.4 1.5 24.0 111 129 A R S S+ 0 0 26 57,-0.1 -1,-0.1 23,-0.1 20,-0.0 0.385 71.0 61.1 76.6 -3.9 9.2 -1.1 26.7 112 130 A D + 0 0 17 39,-0.1 2,-0.5 18,-0.1 5,-0.1 -0.111 62.5 165.4-146.2 46.1 12.3 -2.5 25.0 113 131 A I + 0 0 3 42,-0.1 39,-0.1 3,-0.1 66,-0.1 -0.531 20.5 131.6 -72.9 118.6 14.8 0.3 24.7 114 132 A K S > S- 0 0 36 -2,-0.5 3,-2.4 64,-0.0 -40,-0.1 -0.962 70.9 -95.1-160.6 160.3 18.3 -1.1 23.8 115 133 A P G > S+ 0 0 0 0, 0.0 3,-1.3 0, 0.0 -41,-1.1 0.776 120.0 64.9 -59.3 -26.7 21.0 -0.3 21.3 116 134 A E G 3 S+ 0 0 71 1,-0.2 -3,-0.1 -42,-0.2 -40,-0.0 0.712 107.3 42.7 -62.9 -21.7 19.6 -3.0 19.0 117 135 A N G < S+ 0 0 16 -3,-2.4 12,-2.2 -5,-0.1 2,-0.6 0.142 95.8 87.8-112.2 15.1 16.4 -0.9 18.6 118 136 A L E < - G 0 128B 0 -3,-1.3 -44,-2.3 10,-0.2 -43,-0.2 -0.949 63.0-173.0-114.3 108.3 18.2 2.4 18.2 119 137 A L E -FG 73 127B 39 8,-2.7 8,-2.6 -2,-0.6 2,-0.4 -0.569 15.0-138.7-103.4 164.9 19.0 3.1 14.6 120 138 A L E -FG 72 126B 0 -48,-2.3 -49,-2.3 -51,-0.2 -48,-0.8 -0.962 9.3-151.7-124.1 135.9 21.0 5.7 12.8 121 139 A D > - 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0 0 0 1,-0.1 3,-0.8 -2,-0.1 4,-0.4 -0.445 22.9-120.7 -72.2 149.8 14.1 -1.7 35.5 158 176 A P T >> S+ 0 0 0 0, 0.0 3,-1.5 0, 0.0 4,-1.0 0.811 107.3 63.1 -56.7 -39.5 14.2 -3.5 39.0 159 177 A E H 3> S+ 0 0 4 1,-0.3 4,-2.1 71,-0.3 3,-0.3 0.805 94.3 63.2 -62.0 -28.4 10.5 -2.8 39.8 160 178 A L H <4 S+ 0 0 11 -3,-0.8 -1,-0.3 1,-0.2 6,-0.0 0.784 106.9 43.7 -67.4 -24.5 9.5 -4.8 36.8 161 179 A L H <4 S+ 0 0 63 -3,-1.5 -1,-0.2 -4,-0.4 -2,-0.2 0.652 126.2 28.6 -92.3 -15.3 11.1 -7.9 38.6 162 180 A K H < S+ 0 0 85 -4,-1.0 2,-0.4 -3,-0.3 -2,-0.2 0.477 107.7 71.0-124.9 -2.9 9.7 -7.3 42.1 163 181 A R < - 0 0 158 -4,-2.1 3,-0.1 -5,-0.2 -1,-0.1 -0.929 61.3-146.5-124.0 143.6 6.4 -5.5 41.7 164 182 A R S S+ 0 0 193 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.892 91.3 19.5 -69.4 -42.8 3.1 -6.6 40.4 165 183 A E S S+ 0 0 84 -6,-0.0 2,-0.3 -18,-0.0 -18,-0.2 -0.941 70.6 169.3-131.2 153.1 2.3 -3.2 38.9 166 184 A F B -K 146 0F 13 -20,-1.7 -20,-3.0 -2,-0.3 2,-0.1 -0.991 38.2 -93.6-159.3 154.3 4.5 -0.2 37.9 167 185 A H - 0 0 87 -2,-0.3 4,-0.5 -22,-0.2 -22,-0.1 -0.479 30.6-139.0 -70.2 145.2 4.5 3.1 36.1 168 186 A A S >> S+ 0 0 0 -24,-0.2 4,-1.4 -2,-0.1 3,-0.9 0.915 89.7 59.2 -72.3 -45.4 5.6 3.0 32.5 169 187 A E H 3> S+ 0 0 60 1,-0.3 4,-1.5 2,-0.2 3,-0.4 0.909 101.0 50.8 -60.3 -51.1 7.8 6.1 32.2 170 188 A P H 3> S+ 0 0 26 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.775 105.4 60.5 -61.3 -19.8 10.4 5.4 34.8 171 189 A V H <> S+ 0 0 12 -3,-0.9 4,-1.9 -4,-0.5 -2,-0.2 0.935 106.0 45.0 -71.1 -44.3 10.9 2.0 33.2 172 190 A D H X S+ 0 0 0 -4,-1.4 4,-1.4 -3,-0.4 -1,-0.2 0.767 111.1 55.7 -63.1 -28.5 11.9 3.5 29.9 173 191 A V H X S+ 0 0 3 -4,-1.5 4,-2.0 2,-0.2 -2,-0.2 0.927 104.9 50.8 -74.2 -46.2 14.1 6.0 31.8 174 192 A W H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 3,-0.4 0.954 109.7 50.9 -50.3 -54.5 16.1 3.2 33.5 175 193 A S H X S+ 0 0 7 -4,-1.9 4,-1.7 1,-0.3 -1,-0.2 0.825 106.5 54.6 -59.6 -33.9 16.7 1.5 30.1 176 194 A C H X S+ 0 0 0 -4,-1.4 4,-2.2 2,-0.2 -1,-0.3 0.885 107.4 51.4 -63.2 -39.5 18.0 4.8 28.7 177 195 A G H X S+ 0 0 0 -4,-2.0 4,-2.6 -3,-0.4 -2,-0.2 0.943 108.0 50.4 -61.9 -50.3 20.5 4.9 31.6 178 196 A I H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.865 111.0 51.0 -52.8 -39.1 21.6 1.4 30.9 179 197 A V H X S+ 0 0 1 -4,-1.7 4,-2.1 -5,-0.2 -2,-0.2 0.902 107.7 51.1 -67.3 -38.5 22.0 2.5 27.2 180 198 A L H X S+ 0 0 0 -4,-2.2 4,-1.6 1,-0.2 -2,-0.2 0.916 110.0 51.6 -63.7 -41.3 24.1 5.5 28.3 181 199 A T H X S+ 0 0 0 -4,-2.6 4,-1.1 1,-0.2 6,-0.5 0.914 108.0 50.4 -58.8 -45.1 26.2 3.1 30.3 182 200 A A H X S+ 0 0 2 -4,-2.2 4,-1.8 1,-0.2 3,-0.3 0.888 110.1 52.1 -63.0 -34.7 26.8 0.9 27.3 183 201 A M H < S+ 0 0 2 -4,-2.1 -99,-1.0 1,-0.2 -1,-0.2 0.810 115.7 37.7 -72.4 -30.3 27.8 4.0 25.3 184 202 A L H < S+ 0 0 15 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.484 130.7 25.6-102.2 -4.4 30.4 5.3 27.7 185 203 A A H < S- 0 0 0 -4,-1.1 -102,-0.3 -3,-0.3 -3,-0.2 0.453 90.1-128.4-139.4 -10.7 31.9 1.9 28.9 186 204 A G S < S+ 0 0 15 -4,-1.8 -105,-2.3 -5,-0.3 2,-0.3 0.655 80.7 81.6 65.7 13.6 31.3 -0.6 26.1 187 205 A E S S- 0 0 56 -6,-0.5 -1,-0.2 -107,-0.2 -2,-0.2 -0.990 78.5-116.4-144.9 157.9 29.7 -3.0 28.6 188 206 A L - 0 0 59 -2,-0.3 3,-0.1 1,-0.1 -33,-0.1 -0.747 24.3-136.9 -88.7 137.8 26.5 -3.7 30.4 189 207 A P S S- 0 0 5 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.783 75.3 -1.0 -71.5 -27.0 26.7 -3.4 34.1 190 208 A W - 0 0 7 -36,-0.2 7,-0.0 1,-0.1 8,-0.0 -0.986 58.5-119.9-157.8 163.0 24.7 -6.5 35.0 191 209 A D S S- 0 0 118 1,-0.3 -36,-0.1 -2,-0.3 -1,-0.1 0.822 101.1 -10.6 -75.0 -32.8 22.7 -9.5 33.6 192 210 A Q S S- 0 0 65 2,-0.2 2,-2.1 -38,-0.1 -1,-0.3 -0.956 72.4-105.6-164.6 149.8 19.6 -8.3 35.5 193 211 A P S S+ 0 0 0 0, 0.0 2,-0.3 0, 0.0 -32,-0.2 -0.386 75.6 120.7 -78.9 61.9 18.7 -5.7 38.1 194 212 A S S > S- 0 0 16 -2,-2.1 3,-1.8 1,-0.1 7,-0.3 -0.907 71.9-120.9-127.8 156.9 18.2 -8.1 41.0 195 213 A D T 3 S+ 0 0 91 -2,-0.3 6,-0.2 1,-0.3 -1,-0.1 0.804 111.4 65.2 -66.3 -30.8 19.9 -8.6 44.4 196 214 A S T 3 S+ 0 0 111 4,-0.1 2,-0.7 1,-0.1 -1,-0.3 0.584 87.6 91.5 -63.6 -8.8 21.0 -12.1 43.5 197 215 A C <> - 0 0 10 -3,-1.8 4,-2.5 1,-0.2 3,-0.4 -0.821 67.9-157.4 -95.8 114.2 23.1 -10.3 41.0 198 216 A Q H > S+ 0 0 115 -2,-0.7 4,-2.3 1,-0.2 -1,-0.2 0.889 91.1 52.3 -53.5 -48.7 26.5 -9.4 42.4 199 217 A E H > S+ 0 0 94 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.845 111.8 46.6 -61.8 -36.3 27.2 -6.6 40.0 200 218 A Y H > S+ 0 0 1 -3,-0.4 4,-2.2 -6,-0.3 -1,-0.2 0.868 109.3 53.3 -75.1 -39.9 23.9 -4.9 40.8 201 219 A S H X S+ 0 0 22 -4,-2.5 4,-0.6 -7,-0.3 -2,-0.2 0.912 108.9 52.3 -55.9 -41.6 24.4 -5.3 44.6 202 220 A D H ><>S+ 0 0 20 -4,-2.3 5,-2.2 1,-0.2 3,-0.9 0.908 107.8 49.0 -63.2 -46.5 27.8 -3.6 44.1 203 221 A W H ><5S+ 0 0 11 -4,-1.7 3,-2.1 1,-0.3 -1,-0.2 0.910 107.8 55.3 -57.7 -43.9 26.3 -0.6 42.3 204 222 A K H 3<5S+ 0 0 70 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.674 107.7 50.9 -65.1 -16.8 23.7 -0.3 45.0 205 223 A E T <<5S- 0 0 111 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.242 116.8-114.8-103.7 8.8 26.6 -0.1 47.5 206 224 A K T < 5 + 0 0 142 -3,-2.1 2,-2.5 1,-0.2 -3,-0.2 0.702 58.5 155.7 68.5 21.0 28.3 2.6 45.5 207 225 A K > < + 0 0 58 -5,-2.2 3,-1.3 1,-0.2 -1,-0.2 -0.409 8.6 154.7 -75.0 68.0 31.4 0.5 44.6 208 226 A T T 3 + 0 0 42 -2,-2.5 -1,-0.2 1,-0.3 -5,-0.1 0.545 54.0 81.0 -79.6 -5.7 32.0 2.7 41.5 209 227 A Y T 3 S+ 0 0 145 -3,-0.2 -1,-0.3 4,-0.1 2,-0.2 0.511 84.2 80.8 -74.6 -4.5 35.7 1.9 41.5 210 228 A L S <> S- 0 0 60 -3,-1.3 4,-2.2 1,-0.1 3,-0.4 -0.582 92.7 -56.6 -92.6 162.2 34.6 -1.3 39.7 211 229 A N T 4 S+ 0 0 87 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.474 115.2 22.8 -67.6 150.5 33.8 -1.7 36.0 212 230 A P T >4 S+ 0 0 3 0, 0.0 3,-0.9 0, 0.0 -1,-0.3 -0.992 125.4 50.1 -80.1 -8.8 31.9 -0.2 34.2 213 231 A W G >4 S+ 0 0 8 -3,-0.4 3,-2.0 1,-0.3 -2,-0.2 0.830 99.9 64.8 -67.5 -34.1 31.7 2.8 36.5 214 232 A K G 3< S+ 0 0 150 -4,-2.2 -1,-0.3 1,-0.3 -3,-0.2 0.840 101.1 53.3 -52.6 -36.7 35.5 3.2 36.8 215 233 A K G < S+ 0 0 67 -3,-0.9 2,-0.5 -5,-0.2 -1,-0.3 0.423 93.0 89.3 -80.2 -2.0 35.6 4.0 33.1 216 234 A I S < S- 0 0 11 -3,-2.0 -31,-0.1 -4,-0.1 -35,-0.0 -0.861 80.2-118.4-108.4 129.2 32.9 6.8 33.2 217 235 A D > - 0 0 74 -2,-0.5 4,-1.9 1,-0.1 5,-0.2 -0.187 32.5-107.5 -59.4 158.0 33.8 10.4 33.9 218 236 A S H > S+ 0 0 79 1,-0.2 4,-1.4 2,-0.2 -1,-0.1 0.762 113.0 53.7 -61.3 -31.0 32.4 11.9 37.0 219 237 A A H > S+ 0 0 2 2,-0.2 4,-1.2 1,-0.2 27,-0.4 0.964 112.8 40.4 -74.5 -51.6 29.8 14.1 35.3 220 238 A P H > S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 -2,-0.2 0.853 115.2 56.2 -60.4 -32.9 28.1 11.4 33.2 221 239 A L H X S+ 0 0 19 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.804 100.3 55.6 -71.2 -32.4 28.4 9.1 36.3 222 240 A A H X S+ 0 0 42 -4,-1.4 4,-0.8 -3,-0.3 -1,-0.2 0.838 109.1 48.9 -67.4 -34.5 26.5 11.5 38.5 223 241 A L H >X S+ 0 0 0 -4,-1.2 4,-1.9 2,-0.2 3,-0.8 0.910 108.8 52.0 -70.2 -43.5 23.6 11.4 36.1 224 242 A L H 3X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.3 -2,-0.2 0.874 103.8 58.4 -61.0 -35.8 23.8 7.6 36.0 225 243 A H H 3< S+ 0 0 59 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.808 109.6 45.1 -59.4 -30.3 23.6 7.8 39.8 226 244 A K H << S+ 0 0 86 -4,-0.8 10,-2.3 -3,-0.8 3,-0.3 0.756 117.3 42.5 -84.0 -28.9 20.3 9.6 39.3 227 245 A I H < S+ 0 0 0 -4,-1.9 2,-1.6 1,-0.2 -2,-0.2 0.900 106.5 58.7 -82.7 -47.5 18.8 7.3 36.6 228 246 A L S < S+ 0 0 5 -4,-2.7 2,-0.5 -5,-0.2 -1,-0.2 -0.256 72.8 139.2 -85.1 51.4 19.8 3.9 38.1 229 247 A V - 0 0 40 -2,-1.6 6,-0.2 -3,-0.3 5,-0.1 -0.862 50.9-142.9 -95.9 124.1 17.9 4.5 41.3 230 248 A E S S+ 0 0 58 -2,-0.5 -71,-0.3 1,-0.1 -1,-0.1 0.865 85.0 75.6 -60.6 -40.8 16.1 1.3 42.4 231 249 A N S >> S- 0 0 88 1,-0.2 4,-1.9 -73,-0.1 3,-1.5 -0.655 72.0-155.1 -75.2 108.0 13.0 3.2 43.7 232 250 A P T 34 S+ 0 0 38 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.655 94.4 56.3 -56.2 -19.3 11.1 4.2 40.5 233 251 A S T 34 S+ 0 0 104 1,-0.1 -2,-0.1 -63,-0.0 -3,-0.1 0.744 111.6 40.4 -86.9 -25.3 9.5 7.0 42.6 234 252 A A T <4 S+ 0 0 65 -3,-1.5 -1,-0.1 -5,-0.1 3,-0.1 0.662 91.8 113.1 -92.4 -19.4 12.9 8.5 43.5 235 253 A R S < S- 0 0 8 -4,-1.9 -8,-0.2 -6,-0.2 -9,-0.1 -0.174 80.6-100.1 -52.5 138.3 14.3 7.8 40.0 236 254 A I - 0 0 20 -10,-2.3 2,-0.3 -13,-0.1 -1,-0.1 -0.282 37.2-133.4 -57.5 148.0 15.1 11.0 38.1 237 255 A T >> - 0 0 76 -3,-0.1 4,-1.7 1,-0.1 3,-0.5 -0.696 21.4-107.8-100.4 161.0 12.4 12.1 35.6 238 256 A I H 3> S+ 0 0 14 -2,-0.3 4,-2.4 1,-0.3 3,-0.2 0.883 117.1 56.5 -54.0 -47.9 13.1 13.2 32.1 239 257 A P H 34 S+ 0 0 85 0, 0.0 -1,-0.3 0, 0.0 4,-0.1 0.906 112.1 46.0 -55.1 -34.9 12.4 16.9 32.6 240 258 A D H X4 S+ 0 0 71 -3,-0.5 3,-1.0 1,-0.2 4,-0.5 0.770 105.8 57.2 -75.6 -29.3 15.0 16.7 35.3 241 259 A I H >< S+ 0 0 1 -4,-1.7 3,-1.5 1,-0.2 6,-0.2 0.899 99.7 61.8 -62.0 -39.8 17.5 14.8 33.2 242 260 A K T 3< S+ 0 0 85 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.588 106.1 45.6 -62.9 -11.4 17.1 17.8 30.8 243 261 A K T < S+ 0 0 149 -3,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.465 85.3 122.8-108.4 -5.9 18.5 20.0 33.6 244 262 A D <> - 0 0 6 -3,-1.5 4,-1.8 -4,-0.5 5,-0.1 -0.201 68.8-122.2 -60.3 142.8 21.4 17.7 34.6 245 263 A R T 4 S+ 0 0 162 1,-0.2 4,-0.3 2,-0.2 3,-0.2 0.916 110.8 42.7 -52.4 -49.8 25.0 19.2 34.5 246 264 A W T >4 S+ 0 0 0 -27,-0.4 3,-1.3 1,-0.2 -1,-0.2 0.899 109.6 57.8 -68.1 -40.8 26.4 16.6 32.0 247 265 A Y T 34 S+ 0 0 17 1,-0.2 -1,-0.2 -6,-0.2 -2,-0.2 0.864 115.3 37.7 -51.7 -38.5 23.3 16.7 29.9 248 266 A N T 3< S+ 0 0 98 -4,-1.8 -1,-0.2 -3,-0.2 -2,-0.2 0.275 88.6 118.5-102.5 9.6 23.9 20.4 29.4 249 267 A K < - 0 0 70 -3,-1.3 2,-0.2 -4,-0.3 -3,-0.0 -0.654 69.7-119.3 -80.1 121.5 27.7 20.4 29.2 250 268 A P 0 0 125 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 -0.448 360.0 360.0 -61.8 128.5 29.1 21.7 25.9 251 269 A L 0 0 90 -2,-0.2 -163,-0.1 -164,-0.1 -165,-0.0 0.473 360.0 360.0-143.4 360.0 31.1 18.8 24.2