==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 13-NOV-12 4HYH . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.O.FISCHMANN . 260 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13237.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 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 . 53 20.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 . 20 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 25.4 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 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 0 3 0 1 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 0 125 0, 0.0 7,-1.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 -70.4 7.9 -11.2 -6.7 2 5 A F E -A 7 0A 116 5,-0.3 2,-0.5 21,-0.1 5,-0.3 -0.981 360.0-139.0-166.7 156.5 5.8 -8.0 -6.9 3 6 A V E > -A 6 0A 1 3,-3.3 3,-3.1 -2,-0.3 2,-0.2 -0.962 68.8 -56.5-127.5 112.5 2.6 -6.4 -5.6 4 7 A E T 3 S- 0 0 93 -2,-0.5 0, 0.0 1,-0.3 0, 0.0 -0.378 127.9 -9.9 56.9-117.9 0.5 -4.5 -8.1 5 8 A D T 3 S+ 0 0 73 -2,-0.2 21,-1.2 -3,-0.1 2,-0.4 0.513 121.8 92.0 -87.6 -5.0 2.9 -1.9 -9.5 6 9 A W E < -AB 3 25A 34 -3,-3.1 -3,-3.3 19,-0.2 2,-0.4 -0.761 61.6-149.3 -99.7 138.4 5.6 -2.7 -7.0 7 10 A D E -AB 2 24A 53 17,-2.0 17,-2.8 -2,-0.4 2,-0.9 -0.852 16.2-134.3-101.3 132.4 8.5 -5.1 -7.3 8 11 A L E + B 0 23A 27 -7,-1.9 15,-0.2 -2,-0.4 3,-0.1 -0.762 36.0 164.4 -88.3 105.7 9.8 -6.8 -4.1 9 12 A V E + 0 0 96 13,-2.6 2,-0.3 -2,-0.9 -1,-0.2 0.754 51.6 17.8 -96.6 -31.5 13.6 -6.5 -4.4 10 13 A Q E - B 0 22A 111 12,-0.9 12,-3.0 0, 0.0 2,-0.4 -0.992 67.0-117.9-150.5 142.3 15.3 -7.1 -1.1 11 14 A T E - B 0 21A 63 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.627 22.8-179.3 -79.2 125.5 14.5 -8.7 2.3 12 15 A L E - 0 0 52 8,-4.2 2,-0.2 -2,-0.4 9,-0.2 0.358 67.2 -33.5-104.6 2.6 14.7 -6.2 5.1 13 16 A G E - B 0 20A 21 7,-0.8 7,-3.3 2,-0.0 -1,-0.4 -0.620 52.4-153.9 151.1 149.6 13.9 -8.7 7.8 14 17 A E E + B 0 19A 143 5,-0.3 2,-0.3 -2,-0.2 5,-0.3 -0.997 31.4 115.4-147.6 145.7 11.9 -11.8 8.6 15 18 A G E > S- B 0 18A 40 3,-3.0 3,-2.7 -2,-0.3 -2,-0.0 -0.928 79.3 -39.6-177.6-161.6 10.4 -13.4 11.7 16 19 A A T 3 S+ 0 0 119 1,-0.3 3,-0.1 -2,-0.3 -2,-0.0 0.695 130.3 61.9 -57.9 -20.4 7.1 -14.3 13.4 17 20 A Y T 3 S- 0 0 85 1,-0.3 2,-0.5 20,-0.1 -1,-0.3 0.593 116.5-117.1 -81.2 -11.6 5.7 -11.1 12.1 18 21 A G E < -B 15 0A 26 -3,-2.7 -3,-3.0 19,-0.1 2,-0.3 -0.960 50.9 -46.6 115.1-122.9 6.4 -12.4 8.6 19 22 A E E -BC 14 36A 59 17,-1.6 17,-3.1 -2,-0.5 2,-0.5 -0.995 35.6-142.4-151.3 151.8 8.8 -10.5 6.4 20 23 A V E -BC 13 35A 33 -7,-3.3 -8,-4.2 -2,-0.3 -7,-0.8 -0.972 23.4-173.6-118.1 127.7 9.7 -7.0 5.3 21 24 A Q E -BC 11 34A 26 13,-3.0 13,-3.2 -2,-0.5 2,-0.6 -0.892 29.5-118.0-121.4 153.5 10.8 -6.3 1.8 22 25 A L E -BC 10 33A 21 -12,-3.0 -13,-2.6 -2,-0.3 -12,-0.9 -0.791 35.0-158.1 -86.5 120.1 12.1 -3.3 -0.0 23 26 A A E -BC 8 32A 0 9,-3.1 9,-2.3 -2,-0.6 2,-0.5 -0.897 7.0-166.4-105.2 131.0 9.5 -2.5 -2.8 24 27 A V E -BC 7 31A 28 -17,-2.8 -17,-2.0 -2,-0.5 2,-0.4 -0.966 21.4-129.1-121.5 122.3 10.6 -0.5 -5.8 25 28 A N E > -B 6 0A 13 5,-2.5 4,-2.5 -2,-0.5 -19,-0.2 -0.551 13.9-148.9 -68.4 120.0 8.0 0.9 -8.3 26 29 A R T 4 S+ 0 0 126 -21,-1.2 -1,-0.2 -2,-0.4 -20,-0.1 0.782 95.0 41.9 -61.2 -28.8 9.2 -0.2 -11.7 27 30 A V T 4 S+ 0 0 119 -22,-0.3 -1,-0.2 1,-0.1 -21,-0.0 0.954 129.5 21.6 -82.1 -58.6 7.8 3.0 -13.2 28 31 A T T 4 S- 0 0 83 2,-0.1 -2,-0.2 1,-0.0 3,-0.1 0.637 89.0-134.8 -86.8 -19.9 8.7 5.7 -10.7 29 32 A E < + 0 0 142 -4,-2.5 -3,-0.1 1,-0.2 -1,-0.0 0.505 51.6 153.8 74.3 3.5 11.7 3.9 -9.1 30 33 A E - 0 0 100 -6,-0.1 -5,-2.5 -5,-0.1 2,-0.4 -0.298 34.6-140.0 -62.1 148.3 10.2 5.1 -5.8 31 34 A A E +C 24 0A 39 -7,-0.2 45,-0.4 -3,-0.1 2,-0.3 -0.938 29.1 156.5-119.5 138.0 11.1 2.9 -2.8 32 35 A V E -C 23 0A 2 -9,-2.3 -9,-3.1 -2,-0.4 2,-0.4 -0.877 39.2-106.2-142.9 173.9 8.9 1.8 0.1 33 36 A A E -CD 22 74A 7 41,-3.6 41,-3.4 -2,-0.3 2,-0.5 -0.869 26.3-157.6-107.3 141.9 8.9 -1.0 2.6 34 37 A V E -CD 21 73A 0 -13,-3.2 -13,-3.0 -2,-0.4 2,-0.6 -0.973 3.4-156.8-124.3 122.0 6.4 -3.8 2.4 35 38 A K E -CD 20 72A 11 37,-2.5 37,-2.3 -2,-0.5 2,-0.6 -0.859 12.5-159.6 -96.7 118.3 5.4 -6.0 5.3 36 39 A I E -CD 19 71A 28 -17,-3.1 -17,-1.6 -2,-0.6 2,-0.4 -0.900 11.3-177.3-104.1 120.2 4.1 -9.3 4.2 37 40 A V E - D 0 70A 14 33,-2.2 33,-2.4 -2,-0.6 2,-0.7 -0.961 23.8-135.5-122.5 133.3 1.9 -11.2 6.6 38 41 A D E D 0 69A 128 -2,-0.4 31,-0.2 31,-0.2 30,-0.0 -0.746 360.0 360.0 -86.1 114.6 0.3 -14.7 6.3 39 42 A M 0 0 90 29,-4.4 -1,-0.1 -2,-0.7 30,-0.1 -0.040 360.0 360.0 -59.2 360.0 -3.2 -14.5 7.6 40 ! 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 41 51 A N > 0 0 177 0, 0.0 4,-1.8 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 -51.0 -3.9 -9.1 14.9 42 52 A I H > + 0 0 30 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.766 360.0 63.3 -64.6 -26.4 -3.0 -7.3 11.7 43 53 A K H > S+ 0 0 166 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.936 105.3 43.7 -64.2 -47.0 -6.3 -5.4 11.8 44 54 A K H > S+ 0 0 103 -3,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.915 113.8 51.2 -63.4 -44.4 -5.5 -3.7 15.0 45 55 A E H X S+ 0 0 16 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.892 111.5 48.7 -60.8 -39.4 -2.0 -2.9 13.8 46 56 A I H X S+ 0 0 7 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.928 110.8 49.0 -66.6 -45.0 -3.4 -1.5 10.6 47 57 A C H X S+ 0 0 77 -4,-2.6 4,-0.6 1,-0.2 -2,-0.2 0.896 113.1 48.1 -62.5 -39.3 -6.0 0.7 12.5 48 58 A I H >< S+ 0 0 7 -4,-2.6 3,-1.2 1,-0.2 4,-0.4 0.936 110.2 51.0 -66.6 -45.7 -3.2 1.9 14.8 49 59 A N H >< S+ 0 0 5 -4,-2.5 3,-1.2 1,-0.3 11,-0.3 0.834 101.9 62.9 -59.6 -35.8 -0.9 2.7 11.9 50 60 A K H 3< S+ 0 0 130 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.743 101.7 51.1 -63.9 -23.0 -3.7 4.7 10.2 51 61 A M T << S+ 0 0 89 -3,-1.2 2,-0.4 -4,-0.6 -1,-0.2 0.516 89.7 102.1 -93.0 -3.3 -3.8 7.2 13.0 52 62 A L < + 0 0 15 -3,-1.2 8,-0.4 -4,-0.4 2,-0.2 -0.688 31.4 155.2 -90.6 129.3 -0.0 7.9 13.0 53 63 A N + 0 0 120 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.687 27.2 122.1-149.4 87.7 1.4 11.0 11.5 54 64 A H > - 0 0 25 3,-0.3 3,-1.8 -2,-0.2 53,-0.0 -0.994 62.5-124.0-152.7 145.4 4.8 12.0 12.9 55 65 A E T 3 S+ 0 0 117 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.666 112.7 47.5 -61.1 -20.4 8.4 12.7 11.6 56 66 A N T 3 S+ 0 0 12 79,-0.1 80,-2.7 50,-0.1 2,-0.4 0.072 99.6 80.1-110.7 25.5 9.8 10.1 14.1 57 67 A V B < S-f 136 0B 2 -3,-1.8 -3,-0.3 78,-0.3 80,-0.2 -0.999 91.3-104.7-132.1 129.7 7.3 7.3 13.3 58 68 A V - 0 0 9 78,-2.8 2,-0.1 -2,-0.4 -2,-0.1 -0.310 46.5-120.8 -52.7 123.6 7.5 5.0 10.3 59 69 A K - 0 0 66 -4,-0.1 16,-2.5 17,-0.1 2,-0.5 -0.408 15.0-141.3 -73.3 147.4 4.8 6.3 7.9 60 70 A F E +E 74 0A 32 -8,-0.4 14,-0.2 -11,-0.3 3,-0.1 -0.947 18.5 178.9-110.9 119.7 1.9 4.0 6.8 61 71 A Y E - 0 0 120 12,-2.9 2,-0.3 -2,-0.5 13,-0.2 0.719 55.5 -80.6 -92.0 -25.0 0.9 4.5 3.2 62 72 A G E -E 73 0A 18 11,-1.1 11,-3.3 2,-0.0 -1,-0.4 -0.902 40.8-104.3 149.2-175.7 -1.8 1.9 3.1 63 73 A H E -E 72 0A 56 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.949 14.2-157.8-143.1 162.9 -2.4 -1.9 2.8 64 74 A R E -E 71 0A 126 7,-2.1 7,-2.9 -2,-0.3 2,-0.4 -0.995 10.2-146.3-145.0 136.0 -3.6 -4.5 0.3 65 75 A R E +E 70 0A 146 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.883 15.3 176.8-106.7 133.3 -5.1 -7.9 0.8 66 76 A E E > -E 69 0A 83 3,-3.6 3,-1.1 -2,-0.4 2,-0.6 -0.695 63.7 -63.4-136.0 81.0 -4.4 -10.8 -1.6 67 77 A G T 3 S- 0 0 51 -2,-0.3 -1,-0.0 1,-0.3 0, 0.0 -0.684 119.6 -11.9 82.1-120.2 -6.0 -14.0 -0.4 68 78 A N T 3 S+ 0 0 102 -2,-0.6 -29,-4.4 -3,-0.1 2,-0.5 0.401 122.6 92.8 -92.4 0.5 -4.4 -15.1 2.9 69 79 A I E < -DE 38 66A 57 -3,-1.1 -3,-3.6 -31,-0.2 2,-0.4 -0.846 56.7-166.3-103.3 129.5 -1.6 -12.5 2.3 70 80 A Q E -DE 37 65A 11 -33,-2.4 -33,-2.2 -2,-0.5 2,-0.5 -0.912 5.5-157.3-112.5 136.3 -1.8 -9.0 3.7 71 81 A Y E -DE 36 64A 21 -7,-2.9 -7,-2.1 -2,-0.4 2,-0.6 -0.951 3.7-166.6-120.0 116.8 0.6 -6.2 2.5 72 82 A L E -DE 35 63A 0 -37,-2.3 -37,-2.5 -2,-0.5 2,-0.6 -0.889 13.5-147.0-102.3 121.5 1.3 -3.1 4.6 73 83 A F E +DE 34 62A 17 -11,-3.3 -12,-2.9 -2,-0.6 -11,-1.1 -0.808 29.4 172.6 -91.7 119.0 3.0 -0.3 2.7 74 84 A L E -DE 33 60A 21 -41,-3.4 -41,-3.6 -2,-0.6 -14,-0.2 -0.880 38.5 -80.8-129.3 160.7 5.4 1.5 5.0 75 85 A E - 0 0 25 -16,-2.5 2,-0.3 -2,-0.3 -43,-0.1 -0.308 44.4-131.3 -60.0 127.7 8.1 4.2 4.9 76 86 A Y - 0 0 68 -45,-0.4 2,-0.6 -2,-0.1 -1,-0.1 -0.662 14.6-158.6 -84.4 135.6 11.5 2.9 3.8 77 87 A C > - 0 0 10 -2,-0.3 3,-1.8 52,-0.1 51,-0.3 -0.874 7.1-171.9-118.9 94.6 14.4 3.9 6.0 78 88 A S T 3 S+ 0 0 65 -2,-0.6 51,-0.2 1,-0.3 -1,-0.1 0.652 79.4 70.0 -60.9 -17.8 17.7 3.6 4.0 79 89 A G T 3 S- 0 0 18 49,-2.3 -1,-0.3 1,-0.2 50,-0.2 0.599 94.6-147.9 -77.2 -12.1 19.8 4.2 7.2 80 90 A G E < -G 128 0B 31 -3,-1.8 48,-2.3 48,-0.7 2,-0.3 -0.368 40.5 -18.0 80.3-159.0 18.8 0.8 8.5 81 91 A E E > -G 127 0B 65 46,-0.2 3,-1.0 1,-0.1 4,-0.2 -0.609 47.6-133.4 -89.4 142.7 18.4 -0.2 12.2 82 92 A L G > S+ 0 0 0 44,-3.2 3,-2.3 41,-0.7 4,-0.4 0.824 104.1 73.3 -58.8 -31.4 19.8 1.8 15.1 83 93 A F G > S+ 0 0 94 40,-1.2 3,-1.5 43,-0.4 -1,-0.3 0.891 91.5 55.1 -50.1 -42.1 21.0 -1.6 16.4 84 94 A D G < S+ 0 0 115 -3,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.528 98.9 60.9 -74.6 -3.2 23.7 -1.6 13.7 85 95 A R G < S+ 0 0 85 -3,-2.3 2,-0.8 -4,-0.2 -1,-0.3 0.445 85.0 91.7 -97.9 -3.6 25.0 1.8 14.8 86 96 A I S < S- 0 0 23 -3,-1.5 6,-0.2 -4,-0.4 105,-0.1 -0.823 71.2-146.7 -96.5 107.5 25.9 0.4 18.3 87 97 A E B >> -I 91 0C 122 4,-2.5 4,-3.0 -2,-0.8 3,-2.4 -0.579 32.2-105.2 -73.0 122.9 29.4 -0.9 18.4 88 98 A P T 34 S+ 0 0 110 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.192 100.0 0.5 -53.3 132.5 29.5 -3.9 20.8 89 99 A D T 34 S+ 0 0 97 105,-3.3 105,-0.2 1,-0.1 106,-0.1 0.375 134.2 59.1 70.7 -4.0 31.1 -3.0 24.1 90 100 A I T <4 S- 0 0 96 -3,-2.4 2,-0.5 1,-0.2 104,-0.3 0.720 77.2-163.4-117.3 -49.9 31.7 0.6 22.9 91 101 A G B < -I 87 0C 1 -4,-3.0 -4,-2.5 102,-0.3 101,-0.2 -0.845 38.7 -70.2 97.8-125.9 28.3 2.1 22.0 92 102 A M - 0 0 22 99,-1.2 5,-0.1 -2,-0.5 -6,-0.1 -0.955 62.6 -59.0-158.3 168.5 28.6 5.3 19.9 93 103 A P >> - 0 0 58 0, 0.0 4,-2.2 0, 0.0 3,-0.6 -0.297 49.5-123.8 -57.5 134.7 29.7 9.0 20.3 94 104 A E H 3> S+ 0 0 46 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.839 109.8 55.5 -49.4 -40.4 27.7 10.7 23.0 95 105 A P H 3> S+ 0 0 28 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.920 109.0 47.9 -62.9 -38.5 26.5 13.5 20.7 96 106 A D H <> S+ 0 0 45 -3,-0.6 4,-2.5 1,-0.2 5,-0.2 0.926 112.5 49.1 -65.7 -43.8 25.1 10.9 18.3 97 107 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.883 110.3 50.8 -62.6 -41.8 23.4 9.1 21.2 98 108 A Q H X S+ 0 0 17 -4,-2.6 4,-2.7 -5,-0.2 -1,-0.2 0.918 110.4 49.3 -62.1 -44.4 21.9 12.3 22.5 99 109 A R H X S+ 0 0 86 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.945 112.9 46.2 -61.0 -47.7 20.5 13.2 19.1 100 110 A F H X S+ 0 0 9 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.890 112.5 52.2 -62.4 -38.9 18.9 9.8 18.7 101 111 A F H X S+ 0 0 0 -4,-2.4 4,-2.8 -5,-0.2 -2,-0.2 0.914 107.2 51.1 -65.2 -40.8 17.6 10.0 22.2 102 112 A H H X S+ 0 0 58 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.923 113.5 46.3 -60.2 -44.8 16.0 13.5 21.5 103 113 A Q H X S+ 0 0 29 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.905 110.9 51.4 -66.9 -38.8 14.3 12.0 18.4 104 114 A L H X S+ 0 0 1 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.948 110.2 49.9 -63.0 -44.3 13.2 8.9 20.2 105 115 A M H X S+ 0 0 0 -4,-2.8 4,-3.0 1,-0.2 5,-0.3 0.902 108.7 53.0 -60.5 -43.2 11.6 11.1 23.0 106 116 A A H X S+ 0 0 32 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.932 111.5 45.6 -57.5 -48.3 9.8 13.2 20.3 107 117 A G H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.915 114.9 46.9 -61.9 -44.5 8.3 10.0 18.7 108 118 A V H X S+ 0 0 1 -4,-2.7 4,-3.0 2,-0.2 5,-0.3 0.905 110.0 52.0 -67.0 -42.1 7.3 8.6 22.1 109 119 A V H X S+ 0 0 52 -4,-3.0 4,-2.3 -5,-0.2 -1,-0.2 0.918 110.1 51.6 -59.1 -42.2 5.7 11.9 23.3 110 120 A Y H X S+ 0 0 50 -4,-2.0 4,-1.3 -5,-0.3 -2,-0.2 0.965 112.1 44.7 -59.4 -52.0 3.8 11.9 20.0 111 121 A L H ><>S+ 0 0 2 -4,-2.4 5,-2.6 1,-0.2 3,-0.8 0.932 114.4 47.4 -58.3 -49.6 2.5 8.4 20.6 112 122 A H H ><5S+ 0 0 6 -4,-3.0 3,-1.4 1,-0.3 -1,-0.2 0.874 105.9 61.0 -62.2 -33.0 1.6 8.9 24.2 113 123 A G H 3<5S+ 0 0 58 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.811 107.5 44.0 -61.9 -32.0 -0.1 12.2 23.2 114 124 A I T <<5S- 0 0 56 -4,-1.3 -1,-0.3 -3,-0.8 -2,-0.2 0.339 123.2-105.3 -97.1 8.3 -2.5 10.2 21.0 115 125 A G T < 5S+ 0 0 1 -3,-1.4 30,-2.9 -4,-0.3 31,-1.2 0.672 78.1 130.9 79.5 20.4 -3.0 7.5 23.7 116 126 A I E < -J 144 0D 0 -5,-2.6 2,-0.4 28,-0.2 -1,-0.3 -0.893 39.4-162.5-108.4 134.9 -0.9 4.8 22.0 117 127 A T E -J 143 0D 1 26,-2.6 26,-1.9 -2,-0.4 60,-0.1 -0.932 8.8-154.8-111.9 139.1 1.8 2.8 23.8 118 128 A H - 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0 0 134 -7,-3.0 24,-0.3 -2,-0.3 2,-0.1 -0.970 16.1-127.9-119.2 131.7 -6.7 2.2 31.0 153 163 A L - 0 0 65 -2,-0.5 2,-0.2 22,-0.1 22,-0.2 -0.453 24.1-125.0 -73.4 152.3 -4.1 0.1 32.8 154 164 A L B +L 174 0F 12 20,-3.0 20,-2.2 -2,-0.1 -1,-0.1 -0.640 31.5 168.7 -95.1 157.3 -2.3 -2.7 30.9 155 165 A N + 0 0 94 -2,-0.2 -1,-0.1 18,-0.2 2,-0.1 0.507 42.7 105.0-138.3 -23.6 -2.1 -6.3 32.0 156 166 A K - 0 0 142 1,-0.1 2,-0.7 0, 0.0 -2,-0.0 -0.361 67.4-125.3 -70.1 145.3 -0.7 -8.3 29.1 157 167 A M + 0 0 124 -2,-0.1 2,-0.3 12,-0.0 -1,-0.1 -0.804 52.2 137.2 -90.5 111.9 2.8 -9.6 29.0 158 168 A C + 0 0 26 -2,-0.7 2,-0.3 -39,-0.1 -39,-0.0 -0.990 24.0 59.4-155.7 153.9 4.5 -8.3 25.9 159 169 A G S S- 0 0 31 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.1 -0.910 83.5 -56.5 129.1-156.5 7.8 -6.9 24.9 160 170 A T >> - 0 0 33 -2,-0.3 3,-2.2 -41,-0.1 4,-1.1 -0.996 44.6-126.5-132.6 121.6 11.4 -8.1 25.1 161 171 A L G >4 S+ 0 0 81 -2,-0.4 3,-0.6 1,-0.3 -1,-0.1 0.778 105.0 50.4 -37.9 -54.8 12.9 -9.1 28.4 162 172 A P G 34 S+ 0 0 28 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.755 119.4 40.8 -60.6 -22.4 16.1 -7.0 28.5 163 173 A Y G <4 S+ 0 0 11 -3,-2.2 -2,-0.2 36,-0.1 23,-0.2 0.532 91.4 104.2-102.6 -12.6 13.9 -3.9 27.7 164 174 A V S << S- 0 0 7 -4,-1.1 -5,-0.1 -3,-0.6 16,-0.1 -0.458 72.5-114.4 -76.8 147.7 10.8 -4.5 29.8 165 175 A A >> - 0 0 0 -2,-0.1 3,-1.0 1,-0.1 4,-0.6 -0.416 25.0-116.4 -75.5 153.3 10.2 -2.6 33.0 166 176 A P H >> S+ 0 0 0 0, 0.0 3,-1.3 0, 0.0 4,-1.1 0.845 110.2 62.4 -60.9 -35.8 10.2 -4.5 36.3 167 177 A E H 3> S+ 0 0 4 71,-0.3 4,-3.2 1,-0.3 72,-0.0 0.798 91.7 66.1 -62.2 -28.2 6.5 -3.8 37.1 168 178 A L H <4 S+ 0 0 7 -3,-1.0 -1,-0.3 1,-0.2 6,-0.0 0.857 107.9 41.0 -62.2 -30.3 5.5 -5.7 34.0 169 179 A L H << S+ 0 0 57 -3,-1.3 -1,-0.2 -4,-0.6 -2,-0.2 0.695 125.6 33.4 -87.7 -23.8 6.9 -8.8 35.7 170 180 A K H < S+ 0 0 125 -4,-1.1 2,-0.4 1,-0.0 -2,-0.2 0.673 103.9 72.0-108.2 -22.1 5.5 -8.1 39.2 171 181 A R < - 0 0 115 -4,-3.2 3,-0.1 -5,-0.2 -1,-0.0 -0.793 61.1-146.8-105.1 143.8 2.2 -6.3 38.8 172 182 A R S S+ 0 0 224 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.880 94.4 13.3 -67.0 -38.2 -1.1 -7.6 37.7 173 183 A E S S+ 0 0 97 -3,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.986 75.3 173.3-138.6 146.9 -1.9 -4.3 36.1 174 184 A F B -L 154 0F 4 -20,-2.2 -20,-3.0 -2,-0.3 2,-0.2 -0.989 36.2 -89.6-154.4 158.3 0.4 -1.3 35.4 175 185 A H > - 0 0 85 -2,-0.3 4,-0.6 -22,-0.2 -22,-0.1 -0.471 29.5-141.8 -70.9 139.5 0.5 2.1 33.7 176 186 A A H >> S+ 0 0 0 -24,-0.3 4,-1.5 -2,-0.2 3,-0.7 0.909 88.8 59.2 -67.5 -50.5 1.6 2.2 30.0 177 187 A E H 3> S+ 0 0 64 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.894 100.5 50.9 -53.3 -50.2 3.7 5.3 29.9 178 188 A P H 3> S+ 0 0 28 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.802 106.0 59.1 -63.2 -23.2 6.4 4.5 32.5 179 189 A V H S- 0 0 22 -2,-1.7 3,-0.7 1,-0.1 7,-0.2 -0.741 74.4-117.1-121.4 170.0 14.3 -9.4 38.3 203 213 A D T 3 S+ 0 0 102 1,-0.2 6,-0.2 -2,-0.2 -1,-0.1 0.829 115.8 63.7 -73.2 -32.6 15.7 -10.2 41.7 204 214 A S T 3 S+ 0 0 107 1,-0.1 2,-0.8 4,-0.1 -1,-0.2 0.638 88.8 87.5 -64.3 -14.0 16.9 -13.5 40.3 205 215 A C <> - 0 0 10 -3,-0.7 4,-2.4 1,-0.2 5,-0.2 -0.809 63.7-164.8 -94.5 109.8 19.1 -11.3 38.1 206 216 A Q H > S+ 0 0 111 -2,-0.8 4,-3.1 1,-0.2 5,-0.2 0.908 89.8 55.4 -56.4 -46.1 22.4 -10.4 39.7 207 217 A E H > S+ 0 0 95 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.898 110.4 45.1 -55.9 -44.0 23.0 -7.6 37.2 208 218 A Y H > S+ 0 0 1 -8,-0.3 4,-2.1 -6,-0.2 -1,-0.2 0.898 112.5 50.7 -68.6 -39.8 19.7 -6.0 38.1 209 219 A S H X S+ 0 0 20 -4,-2.4 4,-1.8 -7,-0.2 -2,-0.2 0.924 107.6 54.8 -63.1 -40.9 20.3 -6.4 41.8 210 220 A D H <>S+ 0 0 26 -4,-3.1 5,-2.5 1,-0.2 -1,-0.2 0.903 108.0 48.9 -57.3 -44.1 23.8 -4.9 41.4 211 221 A W H ><5S+ 0 0 11 -4,-1.8 3,-1.7 1,-0.2 -1,-0.2 0.908 107.3 54.3 -64.0 -42.1 22.2 -1.8 39.8 212 222 A K H 3<5S+ 0 0 73 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.862 108.0 50.4 -61.4 -33.3 19.6 -1.4 42.6 213 223 A E T 3<5S- 0 0 128 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.413 118.6-116.8 -84.1 1.6 22.5 -1.4 45.1 214 224 A K T < 5 + 0 0 146 -3,-1.7 2,-2.3 1,-0.2 -3,-0.2 0.801 54.0 162.3 68.3 34.0 24.1 1.3 43.0 215 225 A K > < + 0 0 61 -5,-2.5 3,-1.4 1,-0.2 -1,-0.2 -0.390 10.1 153.7 -80.9 63.1 27.3 -0.7 42.1 216 226 A T T 3 + 0 0 42 -2,-2.3 -1,-0.2 1,-0.3 -5,-0.1 0.448 54.3 82.0 -74.0 0.2 28.0 1.7 39.2 217 227 A Y T 3 S+ 0 0 151 -3,-0.1 -1,-0.3 4,-0.1 2,-0.2 0.525 86.2 79.7 -78.9 -5.1 31.7 0.9 39.3 218 228 A L S <> S- 0 0 51 -3,-1.4 4,-1.9 1,-0.1 3,-0.2 -0.579 90.2 -57.9 -97.8 164.2 30.6 -2.1 37.3 219 229 A N T 4 S+ 0 0 71 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.487 112.5 22.8 -75.8 151.0 29.9 -2.3 33.5 220 230 A P T >4 S+ 0 0 3 0, 0.0 3,-2.0 0, 0.0 -1,-0.3 -0.989 124.6 51.3 -87.7 -7.5 28.1 -1.0 31.7 221 231 A W G >4 S+ 0 0 8 1,-0.3 3,-1.9 -3,-0.2 -2,-0.2 0.816 99.6 64.5 -55.9 -37.6 27.7 2.0 34.0 222 232 A K G 3< S+ 0 0 126 -4,-1.9 -1,-0.3 1,-0.3 -3,-0.2 0.650 99.4 56.3 -62.6 -14.7 31.4 2.6 34.4 223 233 A K G < S+ 0 0 63 -3,-2.0 2,-0.5 -5,-0.2 -1,-0.3 0.490 92.9 87.1 -92.1 -8.4 31.6 3.4 30.7 224 234 A I S < S- 0 0 13 -3,-1.9 -31,-0.1 -4,-0.3 -35,-0.0 -0.834 81.4-115.3-103.1 131.8 29.0 6.1 30.9 225 235 A D > - 0 0 72 -2,-0.5 4,-2.3 1,-0.1 5,-0.2 -0.168 30.6-110.0 -58.6 151.3 29.7 9.7 31.7 226 236 A S H > S+ 0 0 87 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.840 112.7 56.1 -52.5 -40.0 28.3 11.2 34.9 227 237 A A H > S+ 0 0 1 2,-0.2 4,-1.2 1,-0.2 27,-0.4 0.970 113.7 35.8 -61.8 -57.2 25.8 13.4 33.1 228 238 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.863 115.0 58.4 -65.8 -32.3 23.9 10.8 31.1 229 239 A L H X S+ 0 0 22 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.902 100.7 56.3 -63.4 -36.8 24.4 8.3 34.0 230 240 A A H X S+ 0 0 47 -4,-2.1 4,-0.6 -5,-0.2 -1,-0.2 0.881 108.0 48.1 -61.1 -37.4 22.5 10.8 36.2 231 241 A L H >X S+ 0 0 0 -4,-1.2 4,-1.7 1,-0.2 3,-1.3 0.930 109.3 52.2 -68.6 -43.7 19.6 10.7 33.7 232 242 A L H 3X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.3 -2,-0.2 0.865 102.2 60.2 -61.2 -33.2 19.7 6.8 33.7 233 243 A H H 3< S+ 0 0 62 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.775 109.4 44.1 -63.2 -26.4 19.5 6.9 37.5 234 244 A K H << S+ 0 0 81 -3,-1.3 10,-2.1 -4,-0.6 3,-0.3 0.755 117.5 42.9 -89.4 -28.6 16.2 8.7 37.1 235 245 A I H < S+ 0 0 0 -4,-1.7 2,-1.7 1,-0.2 -2,-0.2 0.905 106.4 57.9 -81.5 -48.3 14.8 6.5 34.3 236 246 A L S < S+ 0 0 5 -4,-2.7 2,-0.5 -5,-0.2 -1,-0.2 -0.347 73.2 140.0 -86.8 56.7 15.8 3.1 35.6 237 247 A V - 0 0 39 -2,-1.7 6,-0.1 -3,-0.3 -3,-0.1 -0.869 51.2-140.4-100.0 128.1 13.9 3.4 38.9 238 248 A E S S+ 0 0 60 -2,-0.5 -71,-0.3 -72,-0.1 -1,-0.1 0.890 86.5 71.8 -58.3 -45.8 12.1 0.2 39.9 239 249 A N S >> S- 0 0 66 1,-0.2 3,-1.3 -73,-0.1 4,-1.1 -0.654 72.2-154.9 -77.0 110.9 8.9 1.9 41.3 240 250 A P T 34 S+ 0 0 16 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.770 93.3 58.5 -58.7 -26.3 7.1 3.2 38.2 241 251 A S T 34 S+ 0 0 98 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.790 110.1 42.2 -73.7 -25.6 5.4 5.9 40.3 242 252 A A T <4 S+ 0 0 64 -3,-1.3 -1,-0.2 2,-0.1 3,-0.1 0.567 92.4 112.4 -93.8 -13.4 8.8 7.3 41.3 243 253 A R S < S- 0 0 9 -4,-1.1 -8,-0.2 -6,-0.1 -9,-0.1 -0.310 78.9-100.1 -63.2 142.2 10.2 7.0 37.8 244 254 A I - 0 0 22 -10,-2.1 2,-0.2 -13,-0.1 -1,-0.1 -0.284 36.2-137.5 -63.2 143.8 10.9 10.2 35.8 245 255 A T > - 0 0 69 -3,-0.1 4,-2.1 1,-0.1 3,-0.4 -0.613 25.0-104.3 -96.2 167.4 8.3 11.3 33.3 246 256 A I H > S+ 0 0 13 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.902 118.9 57.5 -60.9 -41.4 9.0 12.6 29.8 247 257 A P H 4 S+ 0 0 86 0, 0.0 -1,-0.2 0, 0.0 4,-0.1 0.891 112.2 43.2 -55.6 -37.9 8.3 16.2 30.7 248 258 A D H >4 S+ 0 0 67 -3,-0.4 3,-1.3 2,-0.2 4,-0.3 0.818 106.3 59.9 -79.8 -28.8 11.0 15.9 33.4 249 259 A I H >< S+ 0 0 0 -4,-2.1 3,-1.8 1,-0.3 6,-0.2 0.919 101.0 57.6 -61.1 -39.9 13.4 14.0 31.1 250 260 A K T 3< S+ 0 0 90 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.598 105.1 50.8 -67.4 -10.5 13.2 17.1 28.9 251 261 A K T < S+ 0 0 147 -3,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.359 85.2 123.6-103.8 -0.7 14.4 19.2 31.8 252 262 A D <> - 0 0 5 -3,-1.8 4,-1.6 -4,-0.3 5,-0.1 -0.353 67.1-127.8 -67.2 143.7 17.3 16.9 32.5 253 263 A R T 4 S+ 0 0 167 1,-0.2 3,-0.4 2,-0.2 4,-0.3 0.934 109.1 42.5 -55.6 -53.6 20.9 18.4 32.6 254 264 A W T >4 S+ 0 0 1 -27,-0.4 3,-1.7 1,-0.2 -1,-0.2 0.915 109.5 58.2 -62.5 -41.6 22.3 15.9 30.1 255 265 A Y T 34 S+ 0 0 26 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.857 113.8 40.0 -54.9 -33.1 19.3 16.1 27.9 256 266 A N T 3< S+ 0 0 102 -4,-1.6 -1,-0.3 -3,-0.4 -2,-0.2 0.290 88.2 119.0-101.3 8.0 19.9 19.8 27.5 257 267 A K < - 0 0 72 -3,-1.7 2,-0.3 -4,-0.3 -3,-0.0 -0.620 67.6-123.0 -80.3 127.2 23.7 19.7 27.3 258 268 A P - 0 0 124 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 -0.525 38.3-178.0 -69.8 128.5 25.2 21.0 24.1 259 269 A L + 0 0 45 -2,-0.3 2,-0.3 -164,-0.1 0, 0.0 -0.977 12.9 175.4-131.3 146.0 27.2 18.3 22.5 260 270 A K 0 0 197 -2,-0.4 -166,-0.1 0, 0.0 -164,-0.0 -0.989 360.0 360.0-149.1 139.7 29.4 18.2 19.4 261 271 A K 0 0 164 -2,-0.3 -2,-0.0 -168,-0.1 0, 0.0 -0.225 360.0 360.0 -72.4 360.0 31.6 15.5 18.0