==== 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 04-AUG-06 2HY0 . 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) . 14927.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 66.2 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 . 49 18.0 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 . 2 0.7 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 . 32 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 24.3 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 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 0 3 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 0 141 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 116.1 -0.2 8.6 -12.8 2 3 A V > - 0 0 92 2,-0.1 3,-0.9 3,-0.1 27,-0.1 0.943 360.0-122.7 56.4 97.4 3.4 7.6 -13.4 3 4 A P T 3 S+ 0 0 96 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 -0.266 86.0 19.7 -67.1 150.9 3.6 3.8 -14.2 4 5 A F T > S+ 0 0 114 1,-0.1 3,-1.5 25,-0.0 25,-0.3 0.296 82.3 118.2 75.7 -9.4 5.8 1.5 -12.1 5 6 A V T < S+ 0 0 48 -3,-0.9 25,-0.1 1,-0.3 -1,-0.1 0.660 70.5 60.6 -63.3 -15.1 6.1 3.9 -9.1 6 7 A E T 3 S+ 0 0 155 21,-0.1 2,-0.3 22,-0.1 -1,-0.3 0.682 84.7 98.9 -84.4 -20.1 4.3 1.2 -7.0 7 8 A D < - 0 0 68 -3,-1.5 21,-2.6 20,-0.0 2,-0.4 -0.534 50.4-173.2 -78.8 131.8 7.0 -1.4 -7.5 8 9 A W E -A 27 0A 72 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.965 14.0-143.9-123.9 137.7 9.7 -2.0 -4.9 9 10 A D E -A 26 0A 96 17,-2.8 17,-2.6 -2,-0.4 2,-1.3 -0.880 13.0-136.2-103.4 128.4 12.7 -4.3 -5.2 10 11 A L E +A 25 0A 81 -2,-0.5 15,-0.2 15,-0.2 3,-0.1 -0.709 32.1 171.7 -83.5 96.2 14.0 -6.2 -2.2 11 12 A V E - 0 0 85 13,-1.7 2,-0.3 -2,-1.3 -1,-0.2 0.800 52.9 -11.3 -79.3 -32.9 17.7 -5.6 -2.6 12 13 A Q E -A 24 0A 94 12,-1.0 12,-2.6 0, 0.0 2,-0.6 -0.998 64.2 -97.6-164.7 164.7 19.1 -7.0 0.6 13 14 A T E -A 23 0A 59 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.793 25.6-177.4 -92.7 117.2 18.5 -8.4 4.1 14 15 A L E - 0 0 67 8,-2.3 2,-0.2 -2,-0.6 9,-0.2 0.718 67.5 -34.4 -83.3 -24.5 19.1 -5.8 6.8 15 16 A G E -A 22 0A 28 7,-1.5 7,-3.6 2,-0.0 -1,-0.3 -0.875 53.8-145.5 172.0 156.8 18.4 -8.2 9.7 16 17 A E E +A 21 0A 151 5,-0.3 2,-0.3 -2,-0.2 5,-0.2 -0.663 23.6 146.1-127.5-177.2 16.4 -11.2 10.7 17 18 A G - 0 0 63 3,-0.7 2,-0.3 -2,-0.2 -2,-0.0 -0.875 56.4 -38.3-178.9-147.1 14.9 -12.6 13.9 18 19 A A S S+ 0 0 108 -2,-0.3 3,-0.1 1,-0.1 -2,-0.0 -0.425 125.0 15.7-110.0 56.6 12.1 -14.5 15.6 19 20 A Y S S- 0 0 65 1,-0.4 21,-1.2 -2,-0.3 2,-0.2 -0.037 125.3 -9.0 177.0 -45.8 9.0 -13.4 13.6 20 21 A G E - B 0 39A 21 19,-0.2 -3,-0.7 21,-0.0 -1,-0.4 -0.831 59.1-112.1-152.7-170.7 10.2 -11.8 10.4 21 22 A E E -AB 16 38A 57 17,-1.4 17,-3.0 -2,-0.2 2,-0.5 -0.950 23.0-135.9-131.9 150.5 13.1 -10.5 8.4 22 23 A V E -AB 15 37A 45 -7,-3.6 -8,-2.3 -2,-0.3 -7,-1.5 -0.945 25.2-175.8-112.4 128.8 13.8 -6.9 7.5 23 24 A Q E -AB 13 36A 30 13,-2.3 13,-3.0 -2,-0.5 2,-0.4 -0.939 29.8-114.2-127.6 149.5 14.9 -6.1 4.0 24 25 A L E -AB 12 35A 15 -12,-2.6 -13,-1.7 -2,-0.3 -12,-1.0 -0.660 34.0-163.5 -77.7 125.5 16.0 -3.0 2.1 25 26 A A E -AB 10 34A 0 9,-3.2 9,-2.1 -2,-0.4 2,-0.5 -0.955 3.3-162.1-115.9 130.7 13.5 -2.1 -0.5 26 27 A V E -AB 9 33A 38 -17,-2.6 -17,-2.8 -2,-0.5 7,-0.2 -0.938 24.2-116.9-115.3 131.2 14.3 0.3 -3.4 27 28 A N E > -A 8 0A 3 5,-2.5 4,-1.3 -2,-0.5 -19,-0.2 -0.459 17.3-137.1 -67.6 130.0 11.7 1.9 -5.5 28 29 A R T 4 S+ 0 0 121 -21,-2.6 -1,-0.1 -24,-0.3 -23,-0.1 0.816 98.3 26.0 -55.1 -36.9 11.9 0.9 -9.1 29 30 A V T 4 S+ 0 0 62 -22,-0.4 -1,-0.1 -25,-0.3 -24,-0.1 0.920 134.1 26.4 -93.9 -59.2 11.3 4.5 -10.4 30 31 A T T 4 S- 0 0 67 -25,-0.1 -2,-0.1 2,-0.1 3,-0.1 0.691 87.7-137.7 -80.5 -22.5 12.5 6.9 -7.8 31 32 A E < + 0 0 151 -4,-1.3 -3,-0.1 1,-0.2 2,-0.1 0.632 44.8 159.6 70.5 15.2 15.0 4.7 -6.1 32 33 A E - 0 0 117 -6,-0.1 -5,-2.5 1,-0.1 2,-0.4 -0.415 34.4-132.3 -65.6 145.5 13.9 5.9 -2.7 33 34 A A E +B 26 0A 40 -7,-0.2 46,-0.5 -3,-0.1 2,-0.3 -0.828 31.7 163.7-107.6 143.4 14.8 3.4 0.0 34 35 A V E -BC 25 78A 10 -9,-2.1 -9,-3.2 -2,-0.4 2,-0.5 -0.952 35.8-115.3-147.4 160.3 12.6 2.0 2.7 35 36 A A E -BC 24 77A 8 42,-2.9 42,-3.5 -2,-0.3 2,-0.6 -0.889 24.6-156.3-103.7 130.0 12.9 -1.0 5.1 36 37 A V E -BC 23 76A 2 -13,-3.0 -13,-2.3 -2,-0.5 2,-0.7 -0.928 2.9-153.8-111.4 117.9 10.3 -3.7 4.7 37 38 A K E -BC 22 75A 33 38,-2.7 38,-2.5 -2,-0.6 2,-0.7 -0.804 11.3-158.3 -89.5 116.5 9.5 -5.9 7.7 38 39 A I E -BC 21 74A 20 -17,-3.0 -17,-1.4 -2,-0.7 2,-0.6 -0.867 9.6-174.1-102.3 109.8 8.2 -9.2 6.5 39 40 A V E -BC 20 73A 16 34,-2.2 34,-2.5 -2,-0.7 2,-1.5 -0.900 20.9-143.6-107.9 113.5 6.2 -11.1 9.1 40 41 A D E - C 0 72A 93 -21,-1.2 32,-0.2 -2,-0.6 -2,-0.0 -0.607 15.1-162.2 -75.6 94.8 5.1 -14.6 8.2 41 42 A M 0 0 94 -2,-1.5 -1,-0.2 30,-0.9 31,-0.1 0.662 360.0 360.0 -53.1 -22.8 1.7 -14.5 9.9 42 43 A K 0 0 195 -3,-0.1 -1,-0.0 0, 0.0 -2,-0.0 0.840 360.0 360.0 -70.4 360.0 1.4 -18.3 10.0 43 ! 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 44 51 A N > 0 0 130 0, 0.0 4,-2.2 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 -57.6 1.1 -8.7 18.2 45 52 A I H > + 0 0 30 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.834 360.0 55.6 -58.6 -34.9 1.5 -7.6 14.6 46 53 A K H > S+ 0 0 157 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.892 111.6 42.3 -67.0 -39.9 -2.0 -6.0 14.6 47 54 A K H > S+ 0 0 85 -3,-0.3 4,-2.9 2,-0.2 5,-0.2 0.837 109.0 59.6 -75.0 -33.3 -1.2 -3.8 17.6 48 55 A E H X S+ 0 0 9 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.906 107.8 45.1 -60.8 -43.5 2.3 -3.0 16.2 49 56 A I H X S+ 0 0 11 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.921 111.8 53.1 -65.9 -44.1 0.7 -1.5 13.1 50 57 A C H X S+ 0 0 82 -4,-1.5 4,-0.7 1,-0.2 -2,-0.2 0.940 112.6 43.6 -55.8 -50.9 -1.9 0.4 15.2 51 58 A I H >< S+ 0 0 3 -4,-2.9 3,-1.0 1,-0.2 -1,-0.2 0.917 111.8 53.9 -62.9 -43.3 0.9 1.9 17.3 52 59 A N H >< S+ 0 0 4 -4,-2.4 3,-1.7 1,-0.2 11,-0.3 0.846 99.7 61.6 -61.0 -35.6 3.1 2.8 14.3 53 60 A K H 3< S+ 0 0 125 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.757 103.5 50.5 -64.0 -24.0 0.3 4.6 12.6 54 61 A M T << S+ 0 0 83 -3,-1.0 2,-0.5 -4,-0.7 -1,-0.3 0.200 91.2 101.0 -99.1 17.3 0.1 7.1 15.4 55 62 A L < + 0 0 14 -3,-1.7 8,-0.5 6,-0.1 2,-0.2 -0.892 32.6 153.1-109.1 126.8 3.9 7.8 15.4 56 63 A N + 0 0 121 -2,-0.5 2,-0.3 6,-0.1 5,-0.1 -0.679 25.0 119.1-152.2 90.9 5.4 10.9 13.8 57 64 A H > - 0 0 30 3,-0.4 3,-1.9 -2,-0.2 53,-0.0 -0.988 64.3-119.3-155.9 145.2 8.7 12.2 15.2 58 65 A E T 3 S+ 0 0 122 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.660 115.0 47.1 -59.1 -19.9 12.2 12.8 13.9 59 66 A N T 3 S+ 0 0 12 79,-0.1 80,-2.6 50,-0.1 2,-0.4 0.047 100.8 77.8-112.0 25.0 13.7 10.3 16.5 60 67 A V B < S-e 139 0B 2 -3,-1.9 -3,-0.4 78,-0.3 80,-0.2 -0.999 92.5-104.0-133.9 128.9 11.1 7.5 15.9 61 68 A V - 0 0 6 78,-2.5 -2,-0.1 -2,-0.4 -6,-0.1 -0.312 44.2-121.7 -53.8 121.2 11.3 5.2 12.9 62 69 A K - 0 0 65 -4,-0.1 16,-2.1 -2,-0.1 2,-0.5 -0.338 15.5-143.6 -68.7 147.3 8.6 6.4 10.4 63 70 A F E +D 77 0A 28 -8,-0.5 14,-0.2 -11,-0.3 3,-0.1 -0.962 18.2 178.1-113.8 122.6 5.8 4.1 9.3 64 71 A Y E - 0 0 124 12,-3.0 2,-0.3 -2,-0.5 13,-0.2 0.787 54.4 -73.4 -94.1 -32.8 4.6 4.4 5.7 65 72 A G E -D 76 0A 14 11,-1.1 11,-2.9 2,-0.0 -1,-0.4 -0.946 40.3-105.2 160.2-178.1 2.0 1.7 5.5 66 73 A H E -D 75 0A 71 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.962 10.0-147.5-140.6 157.8 1.3 -2.0 5.4 67 74 A R E -D 74 0A 159 7,-1.9 7,-1.8 -2,-0.3 -2,-0.0 -0.965 5.4-168.8-129.5 113.2 0.3 -4.6 2.8 68 75 A R + 0 0 191 -2,-0.5 -1,-0.2 5,-0.2 7,-0.0 0.999 20.0 163.4 -62.3 -73.5 -1.8 -7.6 3.9 69 76 A E S S- 0 0 120 1,-0.1 2,-0.5 4,-0.1 3,-0.5 0.969 70.4 -51.6 50.6 79.5 -1.6 -9.8 0.8 70 77 A G S S- 0 0 67 1,-0.2 -1,-0.1 3,-0.0 3,-0.0 -0.501 111.5 -31.7 68.7-115.8 -2.7 -13.2 2.1 71 78 A N S S+ 0 0 73 -2,-0.5 -30,-0.9 2,-0.0 2,-0.4 0.763 112.2 90.5-108.5 -39.9 -0.7 -14.2 5.2 72 79 A I E -C 40 0A 47 -3,-0.5 2,-0.4 -32,-0.2 -32,-0.2 -0.472 68.8-148.6 -63.8 118.5 2.7 -12.6 4.6 73 80 A Q E -C 39 0A 12 -34,-2.5 -34,-2.2 -2,-0.4 2,-0.6 -0.768 7.3-158.2 -93.8 133.0 2.5 -9.1 6.2 74 81 A Y E -CD 38 67A 52 -7,-1.8 -7,-1.9 -2,-0.4 2,-0.6 -0.912 6.3-171.3-116.6 108.5 4.6 -6.3 4.8 75 82 A L E -CD 37 66A 0 -38,-2.5 -38,-2.7 -2,-0.6 2,-0.8 -0.863 12.7-150.3 -99.7 120.9 5.3 -3.3 7.0 76 83 A F E +CD 36 65A 47 -11,-2.9 -12,-3.0 -2,-0.6 -11,-1.1 -0.818 29.6 167.1 -94.0 110.6 7.0 -0.4 5.2 77 84 A L E -CD 35 63A 22 -42,-3.5 -42,-2.9 -2,-0.8 -14,-0.2 -0.718 40.5 -72.4-121.0 169.3 9.2 1.5 7.6 78 85 A E E -C 34 0A 20 -16,-2.1 2,-0.6 -2,-0.2 -44,-0.2 -0.319 42.6-130.8 -63.8 135.7 11.9 4.1 7.5 79 86 A Y - 0 0 56 -46,-0.5 2,-0.6 -2,-0.1 -46,-0.1 -0.802 19.2-169.1 -91.7 125.0 15.3 3.1 6.2 80 87 A C > - 0 0 11 -2,-0.6 3,-1.8 52,-0.1 51,-0.3 -0.910 5.0-166.6-116.1 99.2 18.2 4.1 8.4 81 88 A S T 3 S+ 0 0 56 -2,-0.6 51,-0.2 1,-0.3 -1,-0.1 0.664 80.5 70.4 -60.6 -19.8 21.4 3.6 6.6 82 89 A G T 3 S- 0 0 24 49,-2.1 -1,-0.3 1,-0.2 50,-0.2 0.609 91.6-151.4 -75.3 -11.4 23.5 3.9 9.7 83 90 A G E < -F 131 0B 30 -3,-1.8 48,-2.2 48,-0.6 2,-0.2 -0.368 43.2 -12.0 77.1-156.3 22.3 0.6 11.1 84 91 A E E > -F 130 0B 67 46,-0.2 3,-1.2 1,-0.1 4,-0.3 -0.584 48.1-134.8 -87.1 142.9 22.0 -0.2 14.8 85 92 A L G > S+ 0 0 0 44,-3.0 3,-2.0 41,-0.8 4,-0.4 0.819 104.4 74.7 -59.1 -29.4 23.5 1.8 17.6 86 93 A F G > S+ 0 0 95 40,-1.5 3,-1.2 43,-0.3 -1,-0.3 0.880 92.4 50.8 -50.0 -43.8 24.5 -1.6 18.9 87 94 A D G < S+ 0 0 120 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.538 101.6 62.0 -75.4 -7.0 27.3 -1.7 16.2 88 95 A R G < S+ 0 0 90 -3,-2.0 2,-0.6 -4,-0.3 -1,-0.2 0.452 86.4 88.8 -95.1 -3.6 28.6 1.7 17.2 89 96 A I S < S- 0 0 25 -3,-1.2 6,-0.2 -4,-0.4 105,-0.1 -0.856 73.7-143.1 -99.3 116.0 29.4 0.5 20.7 90 97 A E B >> -H 94 0C 109 4,-2.6 4,-2.7 -2,-0.6 3,-2.4 -0.657 31.4-101.5 -81.6 126.3 32.9 -1.0 20.9 91 98 A P T 34 S- 0 0 107 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.161 101.0 -4.5 -48.1 129.1 33.1 -4.0 23.2 92 99 A D T 34 S+ 0 0 89 105,-2.9 105,-0.2 1,-0.2 106,-0.1 0.471 135.3 59.8 63.7 4.7 34.5 -3.1 26.7 93 100 A I T <4 S- 0 0 98 -3,-2.4 2,-0.5 104,-0.2 104,-0.3 0.679 76.4-161.9-124.1 -50.9 35.2 0.5 25.5 94 101 A G B < -H 90 0C 2 -4,-2.7 -4,-2.6 102,-0.3 101,-0.2 -0.874 36.7 -70.4 103.2-124.9 32.0 2.2 24.4 95 102 A M - 0 0 23 99,-1.1 -6,-0.1 -2,-0.5 5,-0.1 -0.953 63.2 -57.1-161.8 168.3 32.3 5.3 22.3 96 103 A P >> - 0 0 78 0, 0.0 4,-2.1 0, 0.0 3,-0.7 -0.302 49.4-124.7 -56.7 135.8 33.5 8.9 22.6 97 104 A E H 3> S+ 0 0 44 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.864 109.0 57.0 -51.0 -43.2 31.5 10.7 25.4 98 105 A P H 3> S+ 0 0 38 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.909 108.5 47.1 -57.3 -41.3 30.4 13.5 23.0 99 106 A D H <> S+ 0 0 55 -3,-0.7 4,-2.6 2,-0.2 5,-0.2 0.921 111.7 50.0 -64.3 -45.9 28.8 10.9 20.7 100 107 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.900 109.9 51.7 -60.8 -40.1 27.1 9.1 23.6 101 108 A Q H X S+ 0 0 10 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.938 110.6 47.5 -62.8 -46.6 25.7 12.5 24.8 102 109 A R H X S+ 0 0 58 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.909 113.8 46.9 -60.9 -43.7 24.3 13.3 21.4 103 110 A F H X S+ 0 0 7 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.889 112.1 51.3 -65.8 -37.9 22.7 9.9 21.0 104 111 A F H X S+ 0 0 0 -4,-2.5 4,-2.7 -5,-0.2 -2,-0.2 0.896 107.5 52.7 -65.6 -40.7 21.3 10.1 24.6 105 112 A H H X S+ 0 0 57 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.927 113.2 44.1 -58.0 -47.2 19.8 13.6 23.8 106 113 A Q H X S+ 0 0 26 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.885 110.9 53.2 -67.2 -39.6 18.1 12.1 20.8 107 114 A L H X S+ 0 0 1 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.943 109.9 49.4 -60.1 -46.2 17.0 9.0 22.6 108 115 A M H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.900 108.6 53.3 -59.6 -41.5 15.4 11.3 25.3 109 116 A A H X S+ 0 0 26 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.930 111.5 45.4 -59.6 -46.0 13.7 13.3 22.6 110 117 A G H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.924 114.6 47.1 -64.1 -44.5 12.1 10.2 21.1 111 118 A V H X S+ 0 0 1 -4,-2.7 4,-3.0 2,-0.2 5,-0.3 0.884 109.1 53.9 -65.9 -39.5 11.1 8.8 24.5 112 119 A V H X S+ 0 0 58 -4,-2.8 4,-2.1 -5,-0.2 -1,-0.2 0.907 110.7 48.7 -59.6 -41.5 9.6 12.2 25.6 113 120 A Y H X S+ 0 0 50 -4,-1.8 4,-1.5 -5,-0.2 -2,-0.2 0.960 113.1 45.5 -61.4 -54.2 7.5 12.1 22.4 114 121 A L H ><>S+ 0 0 1 -4,-2.4 5,-2.7 1,-0.2 3,-0.8 0.945 115.5 45.6 -56.0 -53.1 6.3 8.5 22.9 115 122 A H H ><5S+ 0 0 7 -4,-3.0 3,-1.8 1,-0.2 -1,-0.2 0.881 106.7 62.5 -60.7 -34.6 5.5 9.1 26.5 116 123 A G H 3<5S+ 0 0 55 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.837 107.8 41.4 -59.2 -35.1 3.8 12.3 25.5 117 124 A I T <<5S- 0 0 56 -4,-1.5 -1,-0.3 -3,-0.8 -2,-0.2 0.171 124.8-102.1 -98.8 18.5 1.3 10.4 23.4 118 125 A G T < 5S+ 0 0 0 -3,-1.8 30,-3.1 1,-0.2 31,-1.2 0.649 78.5 132.5 75.2 18.3 0.9 7.7 26.0 119 126 A I E < -I 147 0D 0 -5,-2.7 2,-0.4 28,-0.2 -1,-0.2 -0.857 37.2-165.0-107.4 134.4 3.1 5.1 24.4 120 127 A T E -I 146 0D 0 26,-2.5 26,-1.8 -2,-0.4 60,-0.1 -0.967 10.3-155.3-115.4 134.0 5.8 3.0 26.2 121 128 A H - 0 0 1 -2,-0.4 23,-0.2 24,-0.2 -1,-0.1 0.914 14.6-166.9 -71.6 -47.1 8.3 1.1 24.0 122 129 A R S S+ 0 0 22 57,-0.1 41,-0.1 23,-0.1 -1,-0.1 0.377 71.8 59.3 73.8 -1.0 9.2 -1.5 26.7 123 130 A D + 0 0 15 39,-0.2 2,-0.3 18,-0.1 5,-0.1 -0.106 62.5 162.7-149.0 45.0 12.3 -2.9 24.9 124 131 A I + 0 0 2 42,-0.1 39,-0.1 3,-0.1 66,-0.1 -0.539 19.7 133.0 -71.1 124.3 14.7 -0.0 24.5 125 132 A K S > S- 0 0 36 -2,-0.3 3,-1.9 64,-0.0 4,-0.3 -0.953 70.4 -91.6-162.6 161.9 18.2 -1.4 23.7 126 133 A P G > S+ 0 0 1 0, 0.0 -40,-1.5 0, 0.0 3,-1.0 0.768 121.1 62.5 -53.3 -29.3 21.0 -0.6 21.2 127 134 A E G 3 S+ 0 0 57 1,-0.2 -3,-0.1 -42,-0.2 -40,-0.0 0.757 107.0 44.9 -68.7 -23.6 19.6 -3.2 18.8 128 135 A N G < S+ 0 0 14 -3,-1.9 12,-2.8 -5,-0.1 2,-0.7 0.272 93.8 86.1-103.1 8.2 16.4 -1.2 18.5 129 136 A L E < - G 0 139B 0 -3,-1.0 -44,-3.0 -4,-0.3 -43,-0.3 -0.944 64.8-167.4-112.0 109.9 18.0 2.3 18.1 130 137 A L E -FG 84 138B 34 8,-2.7 8,-2.5 -2,-0.7 2,-0.4 -0.593 10.9-140.8 -98.2 160.8 18.8 2.9 14.5 131 138 A L E -FG 83 137B 0 -48,-2.2 -49,-2.1 -51,-0.3 -48,-0.6 -0.968 10.8-150.2-123.0 134.3 20.9 5.6 12.9 132 139 A D > - 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0 0 105 -7,-3.4 24,-0.3 -2,-0.3 2,-0.1 -0.937 14.2-133.9-109.0 122.5 -2.8 2.4 33.2 156 163 A L - 0 0 63 -2,-0.5 2,-0.2 22,-0.1 22,-0.2 -0.473 23.9-130.4 -72.3 146.6 -0.3 0.5 35.4 157 164 A L B +K 177 0F 3 20,-2.7 20,-2.0 -2,-0.1 -1,-0.1 -0.602 33.7 166.5 -97.5 161.0 1.5 -2.3 33.6 158 165 A N + 0 0 89 18,-0.2 2,-0.2 -2,-0.2 -1,-0.1 0.395 42.7 110.3-145.1 -15.3 1.9 -5.9 34.8 159 166 A K S S- 0 0 96 1,-0.1 2,-0.9 0, 0.0 -2,-0.0 -0.458 70.8-121.8 -71.3 137.8 3.1 -7.8 31.7 160 167 A M + 0 0 125 -2,-0.2 2,-0.3 12,-0.0 -1,-0.1 -0.721 51.3 155.0 -81.0 105.9 6.7 -9.1 31.7 161 168 A C + 0 0 25 -2,-0.9 2,-0.3 2,-0.0 -39,-0.1 -0.956 23.8 41.2-135.2 153.5 8.2 -7.5 28.6 162 169 A G S S- 0 0 31 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.2 -0.817 85.0 -55.1 120.4-158.9 11.7 -6.5 27.5 163 170 A T >> - 0 0 35 -2,-0.3 3,-2.5 -39,-0.1 4,-1.0 -0.986 46.4-125.5-133.4 116.6 15.2 -7.9 27.6 164 171 A L T 34 S+ 0 0 85 -2,-0.4 3,-0.5 1,-0.3 -1,-0.1 0.704 105.2 53.0 -31.7 -52.3 16.6 -8.8 31.0 165 172 A P T 34 S+ 0 0 28 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.804 119.4 37.9 -62.0 -23.7 19.9 -6.8 31.0 166 173 A Y T <4 S+ 0 0 13 -3,-2.5 -2,-0.2 36,-0.1 23,-0.2 0.542 92.2 108.3-101.2 -11.7 17.8 -3.6 30.2 167 174 A V S < S- 0 0 9 -4,-1.0 -5,-0.1 -3,-0.5 16,-0.1 -0.421 72.1-114.5 -74.0 142.4 14.7 -4.3 32.3 168 175 A A >> - 0 0 0 -2,-0.1 3,-1.2 1,-0.1 4,-0.6 -0.433 25.2-116.9 -72.8 149.3 14.0 -2.2 35.4 169 176 A P H >> S+ 0 0 0 0, 0.0 4,-1.0 0, 0.0 3,-1.0 0.804 109.6 63.8 -57.1 -33.4 14.1 -4.1 38.8 170 177 A E H 3> S+ 0 0 4 71,-0.3 4,-2.5 1,-0.3 3,-0.2 0.804 92.3 63.7 -64.4 -28.1 10.5 -3.4 39.6 171 178 A L H <4 S+ 0 0 11 -3,-1.2 -1,-0.3 1,-0.2 6,-0.0 0.829 108.2 43.1 -64.4 -29.2 9.4 -5.5 36.6 172 179 A L H << S+ 0 0 56 -3,-1.0 -1,-0.2 -4,-0.6 -2,-0.2 0.650 126.1 28.9 -90.3 -17.9 11.0 -8.5 38.3 173 180 A K H < S+ 0 0 79 -4,-1.0 2,-0.3 -3,-0.2 -2,-0.2 0.554 107.9 65.8-122.1 -6.1 9.7 -7.9 41.8 174 181 A R < - 0 0 157 -4,-2.5 3,-0.1 -5,-0.2 -1,-0.1 -0.901 63.6-142.6-119.4 147.8 6.4 -6.0 41.7 175 182 A R S S+ 0 0 192 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.906 91.3 21.8 -71.0 -42.4 3.0 -7.2 40.3 176 183 A E S S+ 0 0 82 -18,-0.0 2,-0.3 -6,-0.0 -18,-0.2 -0.904 70.9 169.6-125.7 155.0 2.3 -3.8 38.8 177 184 A F B -K 157 0F 14 -20,-2.0 -20,-2.7 -2,-0.3 2,-0.2 -0.992 38.1 -93.1-162.2 156.5 4.4 -0.8 37.9 178 185 A H > - 0 0 80 -2,-0.3 4,-0.6 -22,-0.2 -22,-0.1 -0.498 30.2-139.4 -72.7 141.7 4.4 2.5 36.1 179 186 A A H >> S+ 0 0 0 -24,-0.3 4,-1.4 -2,-0.2 3,-0.8 0.931 90.8 58.1 -69.0 -48.0 5.4 2.4 32.5 180 187 A E H 3> S+ 0 0 62 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.884 100.1 52.6 -55.8 -48.1 7.6 5.5 32.2 181 188 A P H 3> S+ 0 0 27 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.818 105.8 59.0 -60.9 -25.1 10.3 4.8 34.8 182 189 A V H S- 0 0 15 -2,-1.9 3,-2.2 1,-0.1 7,-0.3 -0.947 70.6-120.8-129.0 150.0 18.2 -8.7 40.9 206 213 A D T 3 S+ 0 0 93 -2,-0.3 6,-0.3 1,-0.3 -1,-0.1 0.839 112.7 62.9 -54.2 -35.5 19.8 -8.9 44.4 207 214 A S T 3 S+ 0 0 107 4,-0.1 2,-0.8 1,-0.1 -1,-0.3 0.633 84.9 88.8 -66.2 -13.4 21.1 -12.4 43.5 208 215 A C S X> S- 0 0 12 -3,-2.2 4,-2.0 1,-0.2 3,-0.7 -0.792 71.6-153.1 -90.0 108.8 23.1 -10.8 40.7 209 216 A Q H 3> S+ 0 0 111 -2,-0.8 4,-2.3 1,-0.3 5,-0.2 0.870 93.2 54.4 -48.4 -47.2 26.5 -9.9 42.3 210 217 A E H 3> S+ 0 0 94 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.883 109.4 49.2 -57.6 -38.8 27.1 -7.0 39.8 211 218 A Y H <> S+ 0 0 1 -3,-0.7 4,-2.0 -6,-0.3 -1,-0.2 0.910 109.3 50.1 -68.8 -42.8 23.7 -5.5 40.8 212 219 A S H X S+ 0 0 23 -4,-2.0 4,-1.3 -7,-0.3 -2,-0.2 0.907 108.5 54.2 -61.1 -42.2 24.3 -5.7 44.5 213 220 A D H <>S+ 0 0 21 -4,-2.3 5,-2.3 1,-0.2 -1,-0.2 0.894 107.0 50.8 -58.4 -43.1 27.7 -4.1 44.1 214 221 A W H ><5S+ 0 0 10 -4,-1.6 3,-2.1 1,-0.2 -1,-0.2 0.925 107.7 52.0 -61.2 -46.1 26.1 -1.1 42.3 215 222 A K H 3<5S+ 0 0 71 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.786 107.5 54.9 -61.4 -26.1 23.6 -0.7 45.1 216 223 A E T 3<5S- 0 0 109 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.268 117.7-114.7 -90.1 9.2 26.5 -0.6 47.5 217 224 A K T < 5 + 0 0 145 -3,-2.1 2,-1.9 1,-0.2 -3,-0.2 0.756 59.9 155.2 65.1 28.0 28.2 2.2 45.5 218 225 A K > < + 0 0 56 -5,-2.3 3,-1.4 1,-0.2 6,-0.2 -0.411 4.9 153.6 -84.9 64.8 31.2 0.2 44.4 219 226 A T T 3 + 0 0 41 -2,-1.9 -1,-0.2 1,-0.3 -5,-0.1 0.422 56.2 79.8 -74.5 2.2 31.9 2.3 41.3 220 227 A Y T 3 S+ 0 0 155 -3,-0.1 2,-0.3 4,-0.1 -1,-0.3 0.428 75.9 102.0 -85.9 0.5 35.6 1.4 41.4 221 228 A L S <> S- 0 0 58 -3,-1.4 4,-1.8 -11,-0.1 3,-0.5 -0.659 94.0 -87.6 -89.8 144.5 34.5 -1.9 39.7 222 229 A N H > S+ 0 0 74 -2,-0.3 4,-0.8 1,-0.2 -1,-0.0 0.532 118.2 45.3 -13.6 -62.7 34.9 -2.5 36.0 223 230 A P H >4 S+ 0 0 15 0, 0.0 3,-1.1 0, 0.0 -1,-0.2 0.988 122.1 32.9 -56.3 -66.3 31.7 -1.0 34.5 224 231 A W H >4 S+ 0 0 7 -3,-0.5 3,-1.8 1,-0.2 -2,-0.2 0.749 105.6 70.6 -63.1 -30.1 31.5 2.2 36.4 225 232 A K H 3< S+ 0 0 121 -4,-1.8 -1,-0.2 1,-0.3 -3,-0.1 0.792 96.3 54.9 -61.0 -27.1 35.3 2.8 36.7 226 233 A K T << S+ 0 0 59 -3,-1.1 2,-0.5 -4,-0.8 -1,-0.3 0.494 93.8 87.3 -83.5 -3.7 35.4 3.6 33.0 227 234 A I S < S- 0 0 13 -3,-1.8 -31,-0.1 -4,-0.2 -35,-0.0 -0.842 81.6-118.0-104.8 129.8 32.7 6.3 33.2 228 235 A D > - 0 0 74 -2,-0.5 4,-2.2 1,-0.1 5,-0.2 -0.186 29.3-108.7 -59.8 154.8 33.6 9.9 34.0 229 236 A S H > S+ 0 0 82 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.846 112.4 55.5 -53.8 -43.6 32.1 11.4 37.2 230 237 A A H > S+ 0 0 1 2,-0.2 4,-1.1 1,-0.2 27,-0.4 0.966 115.0 35.7 -59.9 -56.8 29.6 13.7 35.4 231 238 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.865 114.8 58.6 -67.6 -29.2 27.8 11.0 33.4 232 239 A L H X S+ 0 0 18 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.870 101.5 54.7 -65.1 -34.8 28.2 8.6 36.3 233 240 A A H X S+ 0 0 41 -4,-2.1 4,-0.7 2,-0.2 -1,-0.2 0.828 108.2 49.7 -66.5 -31.5 26.3 11.0 38.6 234 241 A L H >X S+ 0 0 0 -4,-1.1 4,-1.7 2,-0.2 3,-1.0 0.924 109.3 51.1 -71.0 -44.6 23.5 10.9 36.0 235 242 A L H 3X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.3 -2,-0.2 0.854 103.3 59.3 -60.6 -34.4 23.6 7.1 36.0 236 243 A H H 3< S+ 0 0 63 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.791 109.8 44.4 -63.9 -26.7 23.4 7.2 39.8 237 244 A K H << S+ 0 0 83 -3,-1.0 10,-2.2 -4,-0.7 3,-0.3 0.768 117.9 42.5 -87.4 -28.8 20.1 9.1 39.4 238 245 A I H < S+ 0 0 0 -4,-1.7 2,-1.7 1,-0.2 -2,-0.2 0.907 107.3 57.4 -83.8 -47.0 18.7 6.8 36.6 239 246 A L S < S+ 0 0 5 -4,-2.8 2,-0.5 -5,-0.2 -1,-0.2 -0.361 73.3 139.1 -86.6 59.7 19.6 3.4 37.9 240 247 A V - 0 0 42 -2,-1.7 6,-0.2 -3,-0.3 5,-0.1 -0.904 52.1-140.1-103.7 126.3 17.8 3.8 41.2 241 248 A E S S+ 0 0 60 -2,-0.5 -71,-0.3 -72,-0.1 -1,-0.1 0.896 87.4 73.0 -54.0 -47.7 16.0 0.6 42.3 242 249 A N S >> S- 0 0 88 1,-0.2 3,-1.3 -73,-0.1 4,-1.2 -0.607 71.2-157.2 -73.1 109.4 12.9 2.5 43.6 243 250 A P T 34 S+ 0 0 26 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.738 91.6 58.6 -60.0 -24.3 11.0 3.7 40.5 244 251 A S T 34 S+ 0 0 104 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.749 111.4 40.2 -77.1 -23.8 9.3 6.4 42.5 245 252 A A T <4 S+ 0 0 64 -3,-1.3 -1,-0.2 -5,-0.1 3,-0.1 0.578 92.2 111.0 -97.3 -13.9 12.6 7.9 43.5 246 253 A R S < S- 0 0 9 -4,-1.2 -8,-0.2 -6,-0.2 -9,-0.1 -0.306 81.5 -97.0 -62.3 143.7 14.2 7.4 40.0 247 254 A I - 0 0 22 -10,-2.2 2,-0.2 -13,-0.1 -1,-0.1 -0.297 37.8-136.6 -62.7 144.0 14.9 10.6 38.1 248 255 A T > - 0 0 69 -3,-0.1 4,-1.9 1,-0.1 3,-0.3 -0.549 24.5-103.8 -96.7 168.2 12.2 11.5 35.5 249 256 A I H > S+ 0 0 13 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.921 118.4 56.0 -61.9 -45.5 12.9 12.8 32.0 250 257 A P H 4 S+ 0 0 87 0, 0.0 -1,-0.2 0, 0.0 4,-0.1 0.889 112.9 44.3 -56.2 -32.2 12.2 16.4 32.7 251 258 A D H >4 S+ 0 0 70 -3,-0.3 3,-1.1 2,-0.2 4,-0.4 0.795 106.5 58.8 -78.9 -29.4 14.8 16.3 35.5 252 259 A I H >< S+ 0 0 1 -4,-1.9 3,-1.5 1,-0.3 6,-0.2 0.911 100.8 58.4 -62.9 -38.3 17.3 14.3 33.3 253 260 A K T 3< S+ 0 0 79 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.614 106.2 48.6 -65.8 -12.7 17.1 17.3 31.0 254 261 A K T < S+ 0 0 152 -3,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.440 85.3 122.5-104.8 -2.4 18.3 19.5 33.8 255 262 A D <> - 0 0 6 -3,-1.5 4,-1.8 -4,-0.4 5,-0.1 -0.277 68.6-124.6 -63.1 143.2 21.2 17.2 34.7 256 263 A R T 4 S+ 0 0 153 1,-0.2 4,-0.2 2,-0.2 3,-0.1 0.911 109.7 42.4 -55.7 -50.3 24.7 18.7 34.7 257 264 A W T >4 S+ 0 0 0 -27,-0.4 3,-1.6 1,-0.2 -1,-0.2 0.912 109.6 58.5 -64.8 -41.2 26.2 16.1 32.3 258 265 A Y T 34 S+ 0 0 20 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.876 114.7 37.9 -54.5 -37.7 23.2 16.2 30.1 259 266 A N T 3< S+ 0 0 95 -4,-1.8 -1,-0.3 -3,-0.1 -2,-0.2 0.298 88.4 120.1 -98.0 9.0 23.7 20.0 29.6 260 267 A K < - 0 0 75 -3,-1.6 2,-0.3 -4,-0.2 -3,-0.0 -0.605 69.0-121.0 -78.5 124.1 27.5 19.9 29.5 261 268 A P + 0 0 125 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.497 62.5 127.9 -65.9 126.0 28.9 21.3 26.2 262 269 A L + 0 0 49 -2,-0.3 2,-0.4 1,-0.2 -163,-0.1 0.502 45.0 72.6-142.7 -47.8 31.0 18.5 24.7 263 270 A K - 0 0 83 -165,-0.2 -1,-0.2 -166,-0.1 2,-0.0 -0.716 60.0-151.0 -92.5 126.7 30.0 17.8 21.0 264 271 A K - 0 0 178 -2,-0.4 -1,-0.0 1,-0.2 -2,-0.0 -0.218 34.6 -86.6 -79.7 176.7 30.8 20.1 18.1 265 272 A G - 0 0 59 1,-0.1 2,-0.3 -2,-0.0 -1,-0.2 0.185 54.1 -79.3 -70.0-163.1 28.7 20.3 15.0 266 273 A A - 0 0 92 1,-0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.232 61.1-106.5 -98.3 45.0 29.0 18.1 11.9 267 274 A K + 0 0 205 -2,-0.3 3,-0.1 1,-0.1 -1,-0.0 0.840 60.0 161.6 31.6 64.0 32.0 19.8 10.3 268 275 A R + 0 0 218 1,-0.1 2,-0.3 0, 0.0 -1,-0.1 0.970 54.9 26.3 -75.4 -57.8 30.0 21.4 7.6 269 276 A P + 0 0 111 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.793 57.9 154.3-111.9 156.4 32.3 24.2 6.3 270 277 A R + 0 0 229 -2,-0.3 2,-0.2 -3,-0.1 0, 0.0 -0.495 12.2 136.7 179.8 104.9 36.1 24.7 6.3 271 278 A V - 0 0 136 -2,-0.1 -1,-0.0 0, 0.0 0, 0.0 -0.642 34.4-155.4-153.7 85.8 38.4 26.7 4.1 272 279 A T 0 0 129 -2,-0.2 -2,-0.0 0, 0.0 0, 0.0 -0.204 360.0 360.0 -62.5 156.9 41.1 28.6 5.9 273 280 A S 0 0 152 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.283 360.0 360.0 55.9 360.0 42.5 31.8 4.2