==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 06-JUN-11 2YM5 . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.C.READER,T.P.MATTHEWS,S.KLAIR,K.M.J.CHEUNG,J.SCANLON,N.PRO . 248 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13171.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 67.7 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 . 43 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 . 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 . 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 . 17 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 27.0 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 0 0 2 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 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 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 8 A D 0 0 120 0, 0.0 17,-2.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 132.5 6.7 0.1 -7.5 2 9 A W E -A 17 0A 69 15,-0.2 2,-0.5 16,-0.1 15,-0.2 -0.955 360.0-146.5-125.9 137.2 9.5 -0.8 -5.1 3 10 A D E -A 16 0A 92 13,-2.6 13,-2.7 -2,-0.4 2,-1.0 -0.876 19.8-133.0 -98.1 133.0 12.5 -3.1 -5.5 4 11 A L E +A 15 0A 93 -2,-0.5 11,-0.2 11,-0.2 3,-0.1 -0.766 30.7 177.0 -86.3 103.9 13.7 -5.0 -2.4 5 12 A V E - 0 0 86 9,-2.4 2,-0.3 -2,-1.0 -1,-0.2 0.961 52.5 -16.3 -77.4 -57.1 17.4 -4.3 -2.5 6 13 A Q E -A 14 0A 107 8,-0.8 8,-3.3 0, 0.0 2,-0.5 -0.955 63.8-100.3-147.1 165.7 18.8 -5.9 0.7 7 14 A T E -A 13 0A 72 -2,-0.3 6,-0.3 6,-0.2 -3,-0.0 -0.798 25.5-170.8 -90.1 127.0 17.9 -7.3 4.1 8 15 A L 0 0 70 4,-2.8 5,-0.2 -2,-0.5 -1,-0.1 0.805 360.0 360.0 -88.6 -32.2 18.6 -4.8 6.9 9 16 A G 0 0 74 3,-1.3 3,-2.6 0, 0.0 -1,-0.3 -0.973 360.0 360.0 176.7 360.0 18.0 -7.1 9.8 10 ! 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 11 22 A E 0 0 123 0, 0.0 17,-2.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 154.7 12.6 -9.3 8.8 12 23 A V E - B 0 27A 40 -3,-2.6 -4,-2.8 15,-0.2 -3,-1.3 -0.965 360.0-167.8-119.4 129.0 13.2 -5.8 7.5 13 24 A Q E -AB 7 26A 33 13,-2.6 13,-3.0 -2,-0.5 2,-0.7 -0.852 25.3-117.8-116.0 149.9 14.3 -5.1 3.9 14 25 A L E -AB 6 25A 12 -8,-3.3 -9,-2.4 -2,-0.3 -8,-0.8 -0.776 33.8-163.9 -83.2 116.8 15.6 -1.9 2.2 15 26 A A E -AB 4 24A 1 9,-3.1 9,-2.7 -2,-0.7 2,-0.4 -0.872 4.6-162.3-106.7 136.9 13.1 -1.0 -0.5 16 27 A V E -AB 3 23A 36 -13,-2.7 -13,-2.6 -2,-0.4 2,-0.2 -0.966 24.2-116.7-120.2 130.5 14.1 1.5 -3.3 17 28 A N E > -A 2 0A 24 5,-2.8 4,-1.6 -2,-0.4 -15,-0.2 -0.469 14.6-142.2 -68.6 129.6 11.5 3.2 -5.5 18 29 A R T 4 S+ 0 0 172 -17,-2.5 -1,-0.1 -2,-0.2 -16,-0.1 0.778 97.9 29.7 -61.1 -29.5 11.7 2.3 -9.1 19 30 A V T 4 S+ 0 0 117 -18,-0.4 -1,-0.2 3,-0.1 -17,-0.1 0.889 133.7 24.6 -97.9 -49.5 10.9 5.8 -10.3 20 31 A T T 4 S- 0 0 75 2,-0.1 -2,-0.2 1,-0.0 3,-0.1 0.637 87.6-136.2 -94.4 -18.4 12.2 8.2 -7.6 21 32 A E < + 0 0 153 -4,-1.6 2,-0.2 1,-0.3 -3,-0.1 0.597 47.4 157.6 66.9 11.9 14.9 6.0 -6.1 22 33 A E - 0 0 125 -6,-0.1 -5,-2.8 1,-0.1 2,-0.5 -0.480 34.7-138.4 -63.6 136.6 13.7 7.0 -2.7 23 34 A A E +B 16 0A 38 -7,-0.2 44,-0.5 -2,-0.2 2,-0.3 -0.878 28.7 166.0-106.0 130.8 14.7 4.4 -0.1 24 35 A V E -BC 15 66A 11 -9,-2.7 -9,-3.1 -2,-0.5 2,-0.4 -0.889 34.0-115.1-131.3 165.5 12.5 3.2 2.7 25 36 A A E -BC 14 65A 8 40,-3.0 40,-3.5 -2,-0.3 2,-0.5 -0.867 25.0-156.9-103.0 138.0 12.6 0.3 5.1 26 37 A V E -BC 13 64A 4 -13,-3.0 -13,-2.6 -2,-0.4 2,-0.6 -0.961 3.0-153.0-121.0 123.2 9.8 -2.4 4.9 27 38 A K E -BC 12 63A 43 36,-2.5 36,-2.1 -2,-0.5 2,-0.6 -0.826 10.9-162.2 -95.5 123.1 8.9 -4.6 7.8 28 39 A I E - C 0 62A 34 -17,-2.8 2,-0.4 -2,-0.6 34,-0.2 -0.929 9.5-178.6-111.2 119.1 7.5 -8.0 6.8 29 40 A V E - C 0 61A 47 32,-1.9 32,-1.9 -2,-0.6 2,-0.4 -0.925 19.9-138.1-117.9 140.0 5.6 -10.0 9.4 30 41 A D 0 0 133 -2,-0.4 -2,-0.0 30,-0.2 0, 0.0 -0.809 360.0 360.0 -95.7 134.0 4.0 -13.4 9.0 31 42 A M 0 0 124 -2,-0.4 -1,-0.1 3,-0.0 0, 0.0 -0.041 360.0 360.0 -82.1 360.0 0.5 -13.9 10.5 32 ! 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 33 51 A N > 0 0 155 0, 0.0 4,-0.9 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 130.5 -0.2 -8.1 17.9 34 52 A I H > + 0 0 49 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.800 360.0 67.5 -78.9 -31.0 0.4 -6.2 14.7 35 53 A K H > S+ 0 0 149 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.854 101.9 48.5 -57.9 -37.3 -2.8 -4.1 14.7 36 54 A K H > S+ 0 0 93 -3,-0.2 4,-2.8 2,-0.2 5,-0.2 0.909 107.1 53.7 -72.0 -44.0 -1.5 -2.2 17.8 37 55 A E H X S+ 0 0 18 -4,-0.9 4,-2.5 1,-0.2 -2,-0.2 0.884 111.1 47.2 -58.4 -41.4 1.9 -1.5 16.4 38 56 A I H X S+ 0 0 13 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.934 110.7 51.3 -66.5 -46.9 0.4 0.1 13.3 39 57 A C H X S+ 0 0 79 -4,-1.9 4,-0.7 2,-0.2 -2,-0.2 0.926 113.5 44.5 -56.2 -49.4 -2.1 2.1 15.3 40 58 A I H >X S+ 0 0 6 -4,-2.8 3,-1.5 1,-0.2 4,-0.6 0.943 111.3 53.7 -61.0 -47.1 0.6 3.5 17.5 41 59 A N H >< S+ 0 0 6 -4,-2.5 3,-1.2 1,-0.3 11,-0.3 0.836 101.5 59.8 -56.0 -35.5 2.9 4.2 14.5 42 60 A K H 3< S+ 0 0 133 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.743 101.8 54.8 -66.9 -22.5 0.1 6.2 12.8 43 61 A M H << S+ 0 0 86 -3,-1.5 2,-0.4 -4,-0.7 -1,-0.3 0.655 90.1 101.0 -78.0 -17.7 0.2 8.5 15.8 44 62 A L << + 0 0 13 -3,-1.2 8,-0.5 -4,-0.6 2,-0.2 -0.578 30.4 147.5 -91.3 125.7 3.9 9.2 15.5 45 63 A N + 0 0 114 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.668 27.3 117.6-151.7 92.0 5.4 12.3 13.9 46 64 A H > - 0 0 29 3,-0.4 3,-2.2 -2,-0.2 52,-0.0 -0.979 64.9-119.5-159.3 144.6 8.7 13.6 15.2 47 65 A E T 3 S+ 0 0 118 -2,-0.3 4,-0.1 1,-0.3 51,-0.1 0.619 114.9 47.6 -67.1 -13.8 12.2 14.1 13.9 48 66 A N T 3 S+ 0 0 12 78,-0.1 79,-2.5 49,-0.1 2,-0.4 0.061 100.8 77.4-112.2 22.9 13.7 11.7 16.5 49 67 A V B < S-e 127 0B 1 -3,-2.2 -3,-0.4 77,-0.3 79,-0.2 -1.000 93.7-102.1-127.7 133.2 11.1 8.9 15.9 50 68 A V - 0 0 7 77,-2.3 2,-0.2 -2,-0.4 -2,-0.1 -0.315 44.7-118.0 -52.4 126.2 11.2 6.6 12.9 51 69 A K - 0 0 58 -4,-0.1 15,-2.6 -6,-0.1 2,-0.5 -0.466 17.7-145.3 -73.1 137.2 8.6 7.8 10.4 52 70 A F E +D 65 0A 31 -8,-0.5 13,-0.2 -11,-0.3 3,-0.1 -0.916 18.2 177.9-104.3 122.6 5.7 5.5 9.5 53 71 A Y E - 0 0 133 11,-3.3 2,-0.3 -2,-0.5 12,-0.2 0.721 51.3 -76.9 -97.4 -26.8 4.6 5.8 5.9 54 72 A G E -D 64 0A 19 10,-0.9 10,-3.2 2,-0.0 -1,-0.3 -0.923 38.9-106.5 153.1-176.7 1.8 3.2 5.6 55 73 A H E -D 63 0A 70 -2,-0.3 2,-0.4 8,-0.2 8,-0.2 -0.997 10.6-157.6-148.1 148.8 1.0 -0.4 5.3 56 74 A R E -D 62 0A 155 6,-1.2 6,-2.2 -2,-0.3 2,-0.3 -0.976 16.3-148.9-125.0 143.9 -0.2 -3.0 2.8 57 75 A R 0 0 210 -2,-0.4 4,-0.2 4,-0.2 -2,-0.0 -0.772 360.0 360.0-113.3 155.4 -1.9 -6.3 3.7 58 76 A E 0 0 148 -2,-0.3 3,-0.0 2,-0.1 -2,-0.0 -0.740 360.0 360.0-143.4 360.0 -2.0 -9.8 2.0 59 ! 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 60 79 A I 0 0 73 0, 0.0 2,-0.3 0, 0.0 -30,-0.2 0.000 360.0 360.0 360.0 -82.2 1.6 -11.1 4.6 61 80 A Q E -C 29 0A 23 -32,-1.9 -32,-1.9 -4,-0.2 2,-0.4 -0.707 360.0-164.0 -92.4 138.1 1.7 -7.7 6.4 62 81 A Y E -CD 28 56A 60 -6,-2.2 -6,-1.2 -2,-0.3 2,-0.5 -0.975 6.4-166.8-125.0 130.8 4.0 -4.9 5.3 63 82 A L E -CD 27 55A 0 -36,-2.1 -36,-2.5 -2,-0.4 2,-0.6 -0.970 13.2-146.6-115.4 130.7 5.0 -1.7 7.2 64 83 A F E +CD 26 54A 25 -10,-3.2 -11,-3.3 -2,-0.5 -10,-0.9 -0.861 28.6 174.9 -99.5 119.8 6.7 1.1 5.4 65 84 A L E -CD 25 52A 24 -40,-3.5 -40,-3.0 -2,-0.6 -13,-0.2 -0.872 38.3 -85.5-130.1 152.9 9.2 2.9 7.7 66 85 A E E -C 24 0A 23 -15,-2.6 2,-0.5 -2,-0.3 -42,-0.1 -0.312 45.3-126.8 -55.3 129.2 11.8 5.7 7.5 67 86 A Y - 0 0 64 -44,-0.5 2,-0.7 -52,-0.1 -1,-0.1 -0.714 19.4-163.2 -82.3 127.9 15.1 4.3 6.3 68 87 A C > - 0 0 12 -2,-0.5 3,-1.4 1,-0.1 51,-0.3 -0.890 6.0-174.3-115.0 100.0 18.0 5.2 8.6 69 88 A S T 3 S+ 0 0 58 -2,-0.7 51,-0.2 1,-0.3 -1,-0.1 0.654 75.6 70.7 -73.5 -15.8 21.2 4.7 6.6 70 89 A G T 3 S- 0 0 20 49,-2.0 -1,-0.3 1,-0.2 50,-0.2 0.542 94.8-143.9 -78.8 -7.4 23.5 5.3 9.6 71 90 A G E < -F 119 0B 30 -3,-1.4 48,-2.8 48,-0.6 2,-0.3 -0.337 40.8 -24.9 77.8-159.5 22.5 2.0 11.2 72 91 A E E > -F 118 0B 60 46,-0.2 3,-1.8 1,-0.1 4,-0.3 -0.670 48.2-125.2 -97.3 146.7 22.0 1.5 14.9 73 92 A L G >> S+ 0 0 0 44,-3.5 3,-2.4 41,-0.6 4,-0.6 0.822 105.8 75.1 -49.8 -36.1 23.6 3.4 17.8 74 93 A F G >4 S+ 0 0 96 40,-1.2 3,-1.1 43,-0.3 -1,-0.3 0.859 92.7 52.0 -46.9 -41.3 24.8 0.0 19.1 75 94 A D G <4 S+ 0 0 116 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.545 100.7 61.0 -78.6 -8.9 27.5 0.0 16.4 76 95 A R G <4 S+ 0 0 88 -3,-2.4 2,-0.6 -4,-0.3 -1,-0.3 0.494 88.3 89.7 -89.9 -6.8 28.7 3.5 17.3 77 96 A I S << S- 0 0 24 -3,-1.1 6,-0.2 -4,-0.6 105,-0.1 -0.828 71.6-146.4 -96.6 117.3 29.6 2.2 20.7 78 97 A E B >> -H 82 0C 111 4,-2.5 4,-3.2 -2,-0.6 3,-2.3 -0.729 31.2-106.3 -84.5 121.5 33.1 0.7 21.1 79 98 A P T 34 S+ 0 0 103 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.165 100.1 1.3 -48.7 130.3 33.2 -2.2 23.5 80 99 A D T 34 S+ 0 0 99 105,-2.9 105,-0.2 1,-0.1 106,-0.1 0.308 135.1 55.8 73.3 -7.8 34.9 -1.2 26.8 81 100 A I T <4 S- 0 0 96 -3,-2.3 2,-0.5 104,-0.2 104,-0.3 0.735 76.9-163.7-118.9 -46.3 35.4 2.3 25.6 82 101 A G B < -H 78 0C 2 -4,-3.2 -4,-2.5 102,-0.3 101,-0.2 -0.841 38.5 -65.8 98.2-126.4 32.1 3.9 24.5 83 102 A M - 0 0 22 99,-1.2 -6,-0.1 -2,-0.5 5,-0.1 -0.961 63.4 -59.4-155.6 169.3 32.4 7.1 22.4 84 103 A P >> - 0 0 77 0, 0.0 4,-2.1 0, 0.0 3,-1.0 -0.344 50.8-124.4 -54.8 133.2 33.5 10.7 22.7 85 104 A E H 3> S+ 0 0 42 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.818 109.6 55.9 -50.9 -39.8 31.6 12.4 25.4 86 105 A P H 3> S+ 0 0 32 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.865 107.9 48.8 -63.7 -35.6 30.3 15.2 23.1 87 106 A D H <> S+ 0 0 77 -3,-1.0 4,-2.3 2,-0.2 -2,-0.2 0.918 111.5 50.0 -66.0 -45.4 28.9 12.5 20.7 88 107 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.896 110.5 49.8 -58.2 -42.9 27.2 10.8 23.7 89 108 A Q H X S+ 0 0 17 -4,-2.5 4,-2.9 2,-0.2 -1,-0.2 0.940 110.2 49.7 -63.5 -48.0 25.7 14.1 24.9 90 109 A R H X S+ 0 0 88 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.901 113.5 45.9 -56.7 -44.7 24.4 15.0 21.4 91 110 A F H X S+ 0 0 6 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.893 112.3 51.1 -66.9 -41.3 22.7 11.5 21.1 92 111 A F H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.891 107.2 53.9 -62.8 -41.0 21.3 11.8 24.6 93 112 A H H X S+ 0 0 57 -4,-2.9 4,-2.2 2,-0.2 -1,-0.2 0.934 112.5 43.9 -53.5 -48.1 19.9 15.2 23.8 94 113 A Q H X S+ 0 0 29 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.888 110.6 54.2 -71.0 -38.0 18.1 13.7 20.8 95 114 A L H X S+ 0 0 1 -4,-2.8 4,-2.9 2,-0.2 5,-0.2 0.931 109.3 48.6 -56.1 -48.3 17.0 10.6 22.7 96 115 A M H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 5,-0.3 0.925 108.2 54.9 -60.4 -44.0 15.4 12.9 25.3 97 116 A A H X S+ 0 0 33 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.931 112.2 43.1 -52.6 -49.5 13.7 14.9 22.5 98 117 A G H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.930 115.1 48.3 -63.8 -46.0 12.1 11.7 21.2 99 118 A V H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.861 109.2 52.7 -65.8 -38.3 11.2 10.3 24.6 100 119 A V H X S+ 0 0 60 -4,-3.1 4,-2.1 -5,-0.2 -1,-0.2 0.918 110.1 50.3 -60.2 -43.4 9.6 13.6 25.6 101 120 A Y H X S+ 0 0 50 -4,-1.8 4,-1.5 -5,-0.3 -2,-0.2 0.943 111.7 46.5 -58.6 -51.3 7.5 13.5 22.4 102 121 A L H ><>S+ 0 0 2 -4,-2.4 5,-2.8 1,-0.2 3,-0.6 0.945 113.8 46.6 -58.9 -51.0 6.3 10.0 23.0 103 122 A H H ><5S+ 0 0 7 -4,-2.6 3,-1.2 1,-0.2 -1,-0.2 0.863 107.3 60.2 -61.7 -33.7 5.4 10.6 26.6 104 123 A G H 3<5S+ 0 0 56 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.821 107.8 43.1 -64.4 -33.3 3.7 13.8 25.6 105 124 A I T <<5S- 0 0 57 -4,-1.5 -1,-0.3 -3,-0.6 -2,-0.2 0.336 124.3-104.7 -94.2 9.6 1.3 11.8 23.3 106 125 A G T < 5S+ 0 0 1 -3,-1.2 30,-2.8 -4,-0.3 31,-1.2 0.726 77.5 130.8 82.3 23.7 0.8 9.2 26.0 107 126 A I E < -I 135 0D 0 -5,-2.8 2,-0.4 28,-0.2 -1,-0.3 -0.909 39.1-161.8-113.4 135.1 3.0 6.5 24.5 108 127 A T E -I 134 0D 1 26,-2.5 26,-1.9 -2,-0.4 60,-0.1 -0.962 10.0-155.1-113.6 134.5 5.7 4.5 26.2 109 128 A H - 0 0 2 -2,-0.4 23,-0.2 24,-0.2 -1,-0.1 0.908 16.3-167.0 -72.2 -44.7 8.3 2.6 24.1 110 129 A R S S+ 0 0 43 57,-0.1 41,-0.1 1,-0.1 -1,-0.1 0.379 71.5 59.5 75.0 -1.5 9.1 0.1 26.8 111 130 A D + 0 0 18 39,-0.2 2,-0.4 18,-0.1 5,-0.1 -0.178 63.4 164.9-150.6 47.6 12.3 -1.3 25.1 112 131 A I + 0 0 2 42,-0.1 39,-0.1 3,-0.1 66,-0.1 -0.567 20.3 129.0 -72.6 123.1 14.7 1.6 24.8 113 132 A K S > S- 0 0 36 -2,-0.4 3,-1.9 64,-0.1 -40,-0.1 -0.951 71.9 -90.9-166.3 165.4 18.2 0.3 24.0 114 133 A P G > S+ 0 0 1 0, 0.0 3,-1.3 0, 0.0 -40,-1.2 0.784 121.5 61.4 -62.4 -27.1 21.0 1.0 21.4 115 134 A E G 3 S+ 0 0 61 1,-0.3 -3,-0.1 -42,-0.2 -40,-0.0 0.708 107.5 46.6 -67.4 -21.4 19.6 -1.7 19.1 116 135 A N G < S+ 0 0 17 -3,-1.9 12,-2.8 -5,-0.1 2,-0.5 0.117 95.8 84.2-106.7 18.0 16.4 0.3 18.9 117 136 A L E < - G 0 127B 1 -3,-1.3 -44,-3.5 10,-0.2 -43,-0.3 -0.939 64.2-169.5-122.1 108.2 18.0 3.7 18.3 118 137 A L E -FG 72 126B 35 8,-2.9 8,-2.9 -2,-0.5 2,-0.4 -0.550 12.0-141.0 -98.5 162.6 18.8 4.3 14.7 119 138 A L E -FG 71 125B 0 -48,-2.8 -49,-2.0 -51,-0.3 -48,-0.6 -0.965 9.4-147.0-123.1 134.4 20.9 7.0 13.0 120 139 A D > - 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0 0 144 -7,-2.4 24,-0.3 -2,-0.2 2,-0.1 -0.976 17.7-127.0-115.1 133.1 -2.9 4.0 33.6 144 163 A L - 0 0 65 -2,-0.4 2,-0.2 22,-0.1 22,-0.2 -0.350 22.7-126.9 -71.4 153.5 -0.3 2.0 35.5 145 164 A L B +K 165 0F 15 20,-2.9 20,-1.9 1,-0.1 -1,-0.1 -0.669 30.8 168.4 -99.7 159.6 1.5 -0.8 33.7 146 165 A N + 0 0 84 -2,-0.2 2,-0.4 18,-0.2 -1,-0.1 0.405 46.6 97.5-145.3 -8.9 1.8 -4.3 35.0 147 166 A K S S- 0 0 134 1,-0.0 2,-0.6 0, 0.0 -2,-0.0 -0.699 72.6-124.8 -87.3 136.7 3.2 -6.4 32.2 148 167 A M + 0 0 136 -2,-0.4 2,-0.3 -3,-0.0 -1,-0.0 -0.746 46.4 155.7 -81.1 119.1 6.9 -7.1 32.2 149 168 A C + 0 0 33 -2,-0.6 2,-0.3 -39,-0.1 -39,-0.1 -0.935 26.2 49.9-138.4 158.6 8.4 -5.9 28.8 150 169 A G S S- 0 0 30 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.2 -0.813 86.8 -52.0 115.3-154.3 11.8 -4.8 27.7 151 170 A T >> - 0 0 33 -2,-0.3 3,-2.9 -39,-0.1 4,-1.0 -0.993 45.1-125.7-138.7 121.0 15.3 -6.2 27.9 152 171 A L G >4 S+ 0 0 84 -2,-0.4 3,-0.9 1,-0.3 -1,-0.1 0.762 106.2 51.5 -44.8 -50.4 16.8 -7.2 31.3 153 172 A P G 34 S+ 0 0 30 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.745 120.0 39.5 -59.2 -20.4 20.0 -5.1 31.3 154 173 A Y G <4 S+ 0 0 11 -3,-2.9 -2,-0.2 36,-0.1 23,-0.2 0.510 91.5 107.0-105.0 -11.6 17.8 -2.1 30.5 155 174 A V S << S- 0 0 14 -4,-1.0 -5,-0.1 -3,-0.9 16,-0.1 -0.425 71.4-114.0 -77.6 147.7 14.7 -2.6 32.6 156 175 A A >> - 0 0 0 -2,-0.1 3,-1.5 1,-0.1 4,-0.6 -0.480 25.3-116.6 -75.6 148.2 14.0 -0.6 35.7 157 176 A P H >> S+ 0 0 0 0, 0.0 4,-1.1 0, 0.0 3,-1.0 0.775 109.2 66.8 -58.2 -29.9 14.1 -2.4 39.1 158 177 A E H 3> S+ 0 0 2 1,-0.3 4,-2.8 71,-0.2 3,-0.1 0.793 90.8 63.2 -66.1 -26.6 10.4 -1.7 39.8 159 178 A L H <4 S+ 0 0 9 -3,-1.5 -1,-0.3 1,-0.2 6,-0.0 0.829 107.1 44.4 -63.0 -30.4 9.4 -4.0 36.9 160 179 A L H << S+ 0 0 61 -3,-1.0 -1,-0.2 -4,-0.6 -2,-0.2 0.729 125.7 28.7 -85.1 -23.6 11.0 -6.9 38.8 161 180 A K H < S+ 0 0 77 -4,-1.1 2,-0.3 -3,-0.1 -2,-0.2 0.734 106.8 66.6-112.3 -27.1 9.6 -6.1 42.2 162 181 A R < - 0 0 157 -4,-2.8 3,-0.1 -5,-0.2 -1,-0.0 -0.744 62.2-143.0-106.7 148.7 6.3 -4.3 41.9 163 182 A R S S+ 0 0 193 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.885 92.3 17.6 -70.1 -41.0 2.9 -5.6 40.6 164 183 A E S S+ 0 0 81 -6,-0.0 2,-0.3 -20,-0.0 -18,-0.2 -0.936 71.7 170.4-129.3 156.2 2.2 -2.2 39.0 165 184 A F B -K 145 0F 13 -20,-1.9 -20,-2.9 -2,-0.3 2,-0.2 -0.990 38.0 -90.5-160.5 158.6 4.4 0.8 38.1 166 185 A H > - 0 0 82 -2,-0.3 4,-0.6 -22,-0.2 -22,-0.1 -0.509 29.4-140.1 -74.0 141.0 4.4 4.1 36.3 167 186 A A H > S+ 0 0 0 -24,-0.3 4,-1.4 -2,-0.2 3,-0.4 0.865 91.0 59.1 -69.4 -37.6 5.4 4.0 32.6 168 187 A E H > S+ 0 0 62 1,-0.2 4,-2.2 2,-0.2 3,-0.3 0.916 100.2 50.6 -68.7 -47.3 7.5 7.1 32.4 169 188 A P H > S+ 0 0 26 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.774 106.2 60.6 -59.0 -24.4 10.2 6.4 35.1 170 189 A V H X S+ 0 0 15 -4,-0.6 4,-2.1 -3,-0.4 -2,-0.2 0.934 106.5 43.4 -69.2 -45.9 10.8 3.1 33.3 171 190 A D H X S+ 0 0 1 -4,-1.4 4,-2.2 -3,-0.3 -1,-0.2 0.883 111.7 55.3 -64.5 -39.3 11.8 4.8 30.0 172 191 A V H X S+ 0 0 5 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.930 107.8 50.1 -57.5 -46.1 13.9 7.3 31.9 173 192 A W H >X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 3,-0.6 0.952 108.8 49.4 -57.5 -54.6 15.8 4.4 33.5 174 193 A S H 3X S+ 0 0 6 -4,-2.1 4,-2.4 1,-0.3 -1,-0.2 0.888 108.1 55.0 -56.9 -38.6 16.5 2.6 30.3 175 194 A C H 3X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -1,-0.3 0.848 104.8 55.3 -59.2 -36.0 17.8 5.9 28.8 176 195 A G H S- 0 0 17 -2,-1.7 3,-2.3 1,-0.1 7,-0.3 -0.905 73.6-115.6-126.9 157.0 18.2 -7.0 41.2 194 213 A D T 3 S+ 0 0 95 -2,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.747 113.9 65.8 -60.3 -26.6 19.7 -7.4 44.6 195 214 A S T 3 S+ 0 0 109 1,-0.1 2,-0.8 4,-0.1 -1,-0.3 0.503 85.7 90.9 -72.0 -3.0 21.0 -10.8 43.6 196 215 A C X> - 0 0 10 -3,-2.3 4,-2.6 1,-0.2 3,-0.7 -0.850 66.5-158.8-101.7 108.6 23.2 -8.8 41.2 197 216 A Q H 3> S+ 0 0 118 -2,-0.8 4,-2.9 1,-0.3 5,-0.2 0.870 92.3 52.2 -53.0 -43.8 26.5 -7.9 42.7 198 217 A E H 3> S+ 0 0 97 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.821 110.4 48.4 -67.7 -30.8 27.1 -5.0 40.3 199 218 A Y H <> S+ 0 0 0 -3,-0.7 4,-2.5 -6,-0.3 -2,-0.2 0.913 111.3 50.2 -72.3 -43.3 23.7 -3.6 41.1 200 219 A S H X S+ 0 0 23 -4,-2.6 4,-1.5 -7,-0.3 -2,-0.2 0.932 109.7 51.4 -56.2 -47.7 24.4 -3.9 44.8 201 220 A D H <>S+ 0 0 20 -4,-2.9 5,-2.4 1,-0.2 3,-0.2 0.911 109.4 49.7 -57.5 -44.7 27.8 -2.2 44.4 202 221 A W H ><5S+ 0 0 11 -4,-1.7 3,-2.1 1,-0.2 -1,-0.2 0.925 109.0 51.8 -59.9 -45.4 26.1 0.7 42.5 203 222 A K H 3<5S+ 0 0 79 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.771 109.6 50.6 -64.9 -24.2 23.5 1.0 45.3 204 223 A E T 3<5S- 0 0 125 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.186 118.1-117.6 -95.9 13.9 26.4 1.2 47.8 205 224 A K T < 5 + 0 0 147 -3,-2.1 2,-1.9 1,-0.2 -3,-0.2 0.768 55.7 158.5 59.4 34.5 28.1 3.9 45.6 206 225 A K > < + 0 0 54 -5,-2.4 3,-1.5 1,-0.2 -1,-0.2 -0.447 9.3 152.4 -83.1 65.5 31.2 2.0 44.7 207 226 A T T 3 + 0 0 39 -2,-1.9 -1,-0.2 1,-0.3 -5,-0.1 0.395 55.6 81.6 -81.5 4.5 31.7 4.2 41.6 208 227 A Y T 3 S+ 0 0 147 -3,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.502 86.2 77.8 -79.9 -6.0 35.5 3.6 41.9 209 228 A L S <> S- 0 0 65 -3,-1.5 4,-1.6 1,-0.1 3,-0.3 -0.610 92.0 -58.2 -95.0 160.8 34.5 0.3 40.0 210 229 A N T 4 S+ 0 0 93 1,-0.3 -1,-0.1 2,-0.3 -2,-0.1 -0.500 113.7 24.7 -70.7 150.2 33.8 -0.1 36.3 211 230 A P T >4 S+ 0 0 4 0, 0.0 3,-1.5 0, 0.0 -1,-0.3 -0.997 126.2 50.2 -82.4 -7.5 31.8 1.0 34.4 212 231 A W G >4 S+ 0 0 8 -3,-0.3 3,-1.5 1,-0.3 -2,-0.3 0.776 99.4 66.6 -63.6 -29.1 31.5 4.1 36.6 213 232 A K G 3< S+ 0 0 148 -4,-1.6 -1,-0.3 1,-0.3 -3,-0.2 0.754 97.9 54.1 -65.4 -24.8 35.3 4.7 36.8 214 233 A K G < S+ 0 0 69 -3,-1.5 2,-0.5 -5,-0.1 -1,-0.3 0.527 93.5 89.9 -83.1 -7.7 35.4 5.5 33.1 215 234 A I S < S- 0 0 12 -3,-1.5 -31,-0.1 -4,-0.3 -35,-0.0 -0.792 80.8-116.9-103.7 129.5 32.7 8.2 33.4 216 235 A D > - 0 0 70 -2,-0.5 4,-2.5 1,-0.1 5,-0.2 -0.177 29.9-112.0 -58.0 155.5 33.5 11.8 34.1 217 236 A S H > S+ 0 0 82 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.832 112.6 56.1 -62.1 -34.5 32.0 13.2 37.3 218 237 A A H > S+ 0 0 4 2,-0.2 4,-1.2 1,-0.2 27,-0.4 0.965 114.0 36.4 -67.7 -52.1 29.6 15.5 35.5 219 238 A P H > S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.869 115.7 58.0 -65.8 -32.4 27.8 12.8 33.4 220 239 A L H X S+ 0 0 19 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.869 100.9 55.3 -61.6 -37.4 28.2 10.4 36.4 221 240 A A H X S+ 0 0 47 -4,-2.2 4,-0.7 2,-0.2 -1,-0.2 0.862 107.7 49.9 -64.2 -35.9 26.3 12.9 38.6 222 241 A L H >X S+ 0 0 0 -4,-1.2 4,-1.4 1,-0.2 3,-1.1 0.918 108.5 52.0 -65.7 -44.1 23.4 12.7 36.1 223 242 A L H 3X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.3 -2,-0.2 0.849 101.1 62.1 -62.9 -32.0 23.5 8.9 36.2 224 243 A H H 3< S+ 0 0 62 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.799 108.7 42.5 -61.4 -27.6 23.3 9.1 40.0 225 244 A K H << S+ 0 0 81 -3,-1.1 10,-2.4 -4,-0.7 3,-0.3 0.695 117.6 44.6 -93.0 -23.2 19.9 10.8 39.6 226 245 A I H < S+ 0 0 0 -4,-1.4 2,-1.9 1,-0.2 -2,-0.2 0.907 106.3 57.1 -84.9 -48.9 18.6 8.5 36.8 227 246 A L S < S+ 0 0 4 -4,-2.6 2,-0.5 -5,-0.2 -1,-0.2 -0.320 75.2 139.9 -86.1 55.3 19.6 5.1 38.1 228 247 A V - 0 0 40 -2,-1.9 6,-0.2 -3,-0.3 5,-0.1 -0.871 51.2-141.2 -99.7 129.8 17.7 5.6 41.4 229 248 A E S S+ 0 0 61 -2,-0.5 -71,-0.2 4,-0.1 -1,-0.1 0.898 85.8 72.9 -63.5 -44.6 15.9 2.4 42.6 230 249 A N S >> S- 0 0 86 1,-0.2 3,-1.6 -73,-0.1 4,-1.2 -0.621 71.5-155.6 -72.8 109.5 12.8 4.2 43.8 231 250 A P T 34 S+ 0 0 32 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.770 93.3 58.5 -58.5 -25.1 10.9 5.2 40.7 232 251 A S T 34 S+ 0 0 106 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.725 110.6 40.8 -77.1 -21.4 9.2 7.9 42.7 233 252 A A T <4 S+ 0 0 64 -3,-1.6 -1,-0.2 2,-0.1 3,-0.1 0.542 90.8 114.3 -99.1 -11.5 12.5 9.5 43.6 234 253 A R S < S- 0 0 10 -4,-1.2 -8,-0.2 -6,-0.2 -9,-0.1 -0.312 79.3 -99.3 -61.2 139.9 14.0 9.0 40.2 235 254 A I - 0 0 19 -10,-2.4 2,-0.2 -13,-0.1 -1,-0.1 -0.323 38.3-136.7 -58.7 139.8 14.8 12.2 38.2 236 255 A T > - 0 0 74 -3,-0.1 4,-1.9 1,-0.1 3,-0.3 -0.536 23.5-104.2 -94.4 167.6 12.1 13.1 35.7 237 256 A I H > S+ 0 0 13 1,-0.2 4,-2.3 2,-0.2 3,-0.3 0.930 118.8 57.0 -60.1 -48.9 12.8 14.4 32.2 238 257 A P H 4 S+ 0 0 87 0, 0.0 -1,-0.2 0, 0.0 4,-0.2 0.880 112.4 45.0 -49.5 -36.1 12.0 18.0 32.9 239 258 A D H >4 S+ 0 0 82 -3,-0.3 3,-0.9 2,-0.2 4,-0.3 0.796 105.3 59.7 -79.0 -29.4 14.7 17.8 35.6 240 259 A I H >< S+ 0 0 0 -4,-1.9 3,-2.0 -3,-0.3 6,-0.2 0.925 100.3 57.7 -59.1 -42.4 17.1 16.0 33.3 241 260 A K T 3< S+ 0 0 97 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.621 105.8 50.4 -64.4 -14.3 17.0 19.0 31.0 242 261 A K T < S+ 0 0 164 -3,-0.9 -1,-0.3 -5,-0.2 -2,-0.2 0.417 84.3 121.5 -99.3 -2.8 18.1 21.2 33.9 243 262 A D <> - 0 0 7 -3,-2.0 4,-1.5 -4,-0.3 5,-0.1 -0.305 68.4-126.6 -67.7 145.7 21.0 18.9 34.7 244 263 A R T 4 S+ 0 0 173 1,-0.2 3,-0.3 2,-0.2 4,-0.2 0.926 108.5 42.7 -59.7 -48.6 24.5 20.5 34.7 245 264 A W T >4 S+ 0 0 1 -27,-0.4 3,-2.1 1,-0.2 -1,-0.2 0.937 108.3 59.7 -66.1 -42.9 26.1 18.0 32.3 246 265 A Y T 34 S+ 0 0 17 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.855 114.6 38.1 -50.7 -35.1 23.0 17.9 30.1 247 266 A N T 3< S+ 0 0 99 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.320 88.6 119.9 -99.5 8.7 23.7 21.7 29.6 248 267 A K < - 0 0 78 -3,-2.1 2,-0.2 -4,-0.2 -3,-0.0 -0.585 67.6-120.9 -79.5 127.4 27.5 21.6 29.5 249 268 A P + 0 0 121 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.510 41.5 179.3 -66.4 132.4 29.0 22.9 26.2 250 269 A L 0 0 56 -2,-0.2 0, 0.0 -164,-0.1 0, 0.0 -0.976 360.0 360.0-140.6 152.9 31.1 20.2 24.6 251 270 A K 0 0 225 -2,-0.3 -164,-0.1 0, 0.0 -166,-0.0 0.126 360.0 360.0 -53.0 360.0 33.2 19.7 21.5