==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 18-OCT-10 3PA4 . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.O.FISCHMANN . 255 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13395.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 67.5 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 . 47 18.4 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 . 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 . 20 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 25.5 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 1 0 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 0 1 3 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 6 A V 0 0 103 0, 0.0 26,-0.0 0, 0.0 21,-0.0 0.000 360.0 360.0 360.0 -35.8 6.4 4.3 -8.2 2 7 A E + 0 0 176 20,-0.0 2,-0.6 2,-0.0 20,-0.0 0.371 360.0 94.0-103.7 1.9 4.4 1.5 -6.7 3 8 A D - 0 0 74 2,-0.0 20,-2.1 0, 0.0 21,-0.4 -0.865 56.3-174.8-100.9 120.5 6.8 -1.2 -7.8 4 9 A W E -A 22 0A 86 -2,-0.6 2,-0.5 18,-0.2 18,-0.2 -0.878 16.2-149.2-118.7 147.8 9.5 -2.2 -5.3 5 10 A D E -A 21 0A 83 16,-2.6 16,-2.7 -2,-0.3 2,-0.9 -0.948 15.8-136.3-115.3 130.7 12.5 -4.6 -5.3 6 11 A L E +A 20 0A 103 -2,-0.5 14,-0.2 14,-0.2 3,-0.1 -0.763 34.2 167.8 -84.4 107.7 13.7 -6.4 -2.3 7 12 A V E + 0 0 85 12,-2.6 2,-0.3 -2,-0.9 -1,-0.2 0.747 51.2 6.1 -97.0 -28.8 17.4 -5.9 -2.5 8 13 A Q E -A 19 0A 110 11,-0.9 11,-3.2 0, 0.0 2,-0.5 -0.988 64.4-111.4-159.6 149.4 19.0 -7.0 0.8 9 14 A T E +A 18 0A 80 -2,-0.3 9,-0.3 9,-0.2 3,-0.1 -0.694 31.2 178.6 -82.0 122.8 18.3 -8.6 4.1 10 15 A L E - 0 0 62 7,-3.8 2,-0.3 -2,-0.5 8,-0.2 0.864 54.1 -37.0 -93.0 -44.9 18.7 -6.0 6.9 11 16 A G E -A 17 0A 25 6,-1.6 6,-3.4 0, 0.0 2,-0.4 -0.928 49.8-113.1-163.8-173.5 17.9 -7.8 10.1 12 17 A E 0 0 157 4,-0.3 4,-0.3 -2,-0.3 20,-0.0 -0.995 360.0 360.0-142.8 133.3 15.8 -10.5 11.8 13 18 A G 0 0 87 -2,-0.4 3,-0.2 20,-0.2 -1,-0.1 0.204 360.0 360.0-110.2 360.0 13.2 -10.2 14.6 14 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 15 21 A G 0 0 44 0, 0.0 2,-0.3 0, 0.0 19,-0.2 0.000 360.0 360.0 360.0 45.0 11.5 -12.7 11.6 16 22 A E E - B 0 33A 58 17,-1.5 17,-3.3 -4,-0.3 2,-0.5 -0.973 360.0-154.2-157.5 141.8 13.2 -10.7 8.9 17 23 A V E -AB 11 32A 37 -6,-3.4 -7,-3.8 -2,-0.3 -6,-1.6 -0.971 21.0-172.9-117.5 122.9 13.7 -7.1 7.8 18 24 A Q E -AB 9 31A 25 13,-2.7 13,-3.0 -2,-0.5 2,-0.5 -0.874 24.3-120.4-118.0 152.3 14.5 -6.5 4.1 19 25 A L E -AB 8 30A 16 -11,-3.2 -12,-2.6 -2,-0.3 -11,-0.9 -0.783 27.4-162.7 -91.4 124.9 15.5 -3.4 2.2 20 26 A A E -AB 6 29A 2 9,-3.1 9,-2.3 -2,-0.5 2,-0.4 -0.918 2.3-164.4-110.6 133.4 13.0 -2.4 -0.6 21 27 A V E -AB 5 28A 35 -16,-2.7 -16,-2.6 -2,-0.4 2,-0.5 -0.959 22.8-123.1-119.6 131.6 14.0 0.0 -3.4 22 28 A N E > -A 4 0A 0 5,-2.9 4,-2.2 -2,-0.4 -18,-0.2 -0.601 15.2-144.1 -73.8 122.1 11.5 1.7 -5.6 23 29 A R T 4 S+ 0 0 166 -20,-2.1 -1,-0.2 -2,-0.5 -19,-0.1 0.746 97.1 34.4 -58.3 -25.6 12.3 0.8 -9.3 24 30 A V T 4 S+ 0 0 91 -21,-0.4 -1,-0.2 3,-0.1 -20,-0.1 0.910 131.2 24.6 -92.7 -58.8 11.3 4.3 -10.4 25 31 A T T 4 S- 0 0 58 2,-0.1 -2,-0.2 1,-0.0 3,-0.1 0.649 88.0-135.6 -84.5 -20.0 12.2 6.7 -7.6 26 32 A E < + 0 0 158 -4,-2.2 -3,-0.1 1,-0.3 2,-0.1 0.611 51.3 154.0 69.8 12.0 14.9 4.7 -6.0 27 33 A E - 0 0 113 -6,-0.1 -5,-2.9 -5,-0.1 2,-0.3 -0.408 34.8-138.3 -67.5 147.7 13.4 5.6 -2.7 28 34 A A E +B 21 0A 38 -7,-0.2 44,-0.5 -3,-0.1 2,-0.3 -0.862 23.8 174.4-116.4 148.4 14.1 3.1 0.0 29 35 A V E -BC 20 71A 15 -9,-2.3 -9,-3.1 -2,-0.3 2,-0.3 -0.991 29.7-121.2-147.7 145.2 11.9 1.6 2.7 30 36 A A E -BC 19 70A 10 40,-2.7 40,-3.2 -2,-0.3 2,-0.5 -0.686 23.4-153.7 -87.3 141.1 12.5 -1.2 5.3 31 37 A V E -BC 18 69A 7 -13,-3.0 -13,-2.7 -2,-0.3 2,-0.7 -0.955 1.2-157.9-121.0 112.4 10.1 -4.1 5.1 32 38 A K E -BC 17 68A 34 36,-2.8 36,-2.3 -2,-0.5 2,-0.5 -0.805 11.5-159.9 -90.9 117.2 9.4 -6.1 8.3 33 39 A I E -BC 16 67A 14 -17,-3.3 -17,-1.5 -2,-0.7 2,-0.5 -0.872 7.8-171.7-102.9 126.9 8.2 -9.6 7.4 34 40 A V E C 0 66A 39 32,-2.4 32,-2.4 -2,-0.5 -2,-0.0 -0.968 360.0 360.0-124.4 125.3 6.3 -11.6 10.1 35 41 A D 0 0 155 -2,-0.5 30,-0.2 30,-0.2 29,-0.0 -0.672 360.0 360.0 -79.9 360.0 5.3 -15.2 9.9 36 ! 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 37 51 A N > 0 0 176 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -74.9 0.3 -9.2 18.5 38 52 A I H > + 0 0 40 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.877 360.0 59.7 -65.7 -37.5 1.2 -7.8 15.1 39 53 A K H > S+ 0 0 162 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.914 106.9 47.0 -56.8 -43.2 -2.2 -6.2 14.8 40 54 A K H > S+ 0 0 92 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.917 107.8 54.9 -65.2 -44.8 -1.5 -4.2 17.9 41 55 A E H X S+ 0 0 11 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.860 110.1 48.2 -57.3 -35.0 2.0 -3.2 16.6 42 56 A I H X S+ 0 0 13 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.905 109.8 51.1 -72.4 -41.7 0.3 -1.9 13.5 43 57 A C H < S+ 0 0 70 -4,-2.1 4,-0.4 2,-0.2 -2,-0.2 0.919 114.0 43.7 -62.3 -42.7 -2.3 0.1 15.4 44 58 A I H >X S+ 0 0 7 -4,-2.7 3,-1.8 1,-0.2 4,-0.6 0.923 109.6 56.9 -68.8 -42.9 0.3 1.7 17.6 45 59 A N H >< S+ 0 0 4 -4,-2.1 3,-1.1 -5,-0.3 11,-0.4 0.856 98.7 61.1 -55.9 -37.2 2.6 2.4 14.6 46 60 A K T 3< S+ 0 0 147 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.690 100.8 55.3 -65.1 -17.6 -0.2 4.3 12.9 47 61 A M T <4 S+ 0 0 85 -3,-1.8 2,-0.4 -4,-0.4 -1,-0.3 0.635 87.3 102.9 -85.4 -21.1 -0.2 6.8 15.9 48 62 A L << + 0 0 12 -3,-1.1 8,-0.5 -4,-0.6 2,-0.2 -0.578 29.7 150.5 -79.8 126.1 3.5 7.6 15.5 49 63 A N + 0 0 128 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.651 29.1 116.7-150.6 84.0 4.7 10.9 14.0 50 64 A H > - 0 0 43 3,-0.4 3,-1.9 -2,-0.2 53,-0.0 -0.992 65.6-120.6-154.0 146.1 8.1 12.1 15.3 51 65 A E T 3 S+ 0 0 140 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.683 114.4 47.4 -58.8 -24.6 11.6 12.8 14.0 52 66 A N T 3 S+ 0 0 9 79,-0.1 80,-2.8 50,-0.1 2,-0.4 0.061 100.4 76.8-108.9 26.8 13.0 10.3 16.6 53 67 A V B < S-e 132 0B 2 -3,-1.9 -3,-0.4 78,-0.3 80,-0.2 -0.999 92.5-104.0-133.7 133.0 10.6 7.5 16.0 54 68 A V - 0 0 5 78,-2.6 2,-0.2 -2,-0.4 -6,-0.1 -0.367 44.0-122.6 -56.7 123.4 10.7 5.1 12.9 55 69 A K - 0 0 97 -2,-0.1 16,-2.7 -4,-0.1 2,-0.5 -0.468 16.7-137.1 -73.1 142.4 7.9 6.3 10.6 56 70 A F E +D 70 0A 24 -8,-0.5 14,-0.2 -11,-0.4 3,-0.1 -0.882 23.0 176.2-103.0 125.7 5.2 3.8 9.6 57 71 A Y E - 0 0 103 12,-3.0 2,-0.3 -2,-0.5 13,-0.2 0.807 53.7 -65.1 -97.2 -37.9 4.2 3.8 5.9 58 72 A G E -D 69 0A 17 11,-1.2 11,-3.3 2,-0.0 -1,-0.3 -0.973 40.7-109.9 168.8-178.8 1.7 0.9 5.7 59 73 A H E -D 68 0A 84 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.974 14.4-168.7-141.2 155.2 1.1 -2.8 5.9 60 74 A R E -D 67 0A 123 7,-2.5 7,-2.0 -2,-0.3 2,-0.7 -0.952 7.6-159.8-149.1 124.1 0.3 -5.7 3.6 61 75 A R E -D 66 0A 151 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.902 8.3-179.6-107.1 109.0 -0.8 -9.3 4.5 62 76 A E - 0 0 119 3,-2.0 2,-0.5 -2,-0.7 4,-0.1 -0.370 69.0 -59.2-102.1 51.8 -0.2 -11.7 1.6 63 77 A G S S- 0 0 42 -2,-0.4 0, 0.0 1,-0.1 0, 0.0 -0.948 117.2 -8.9 114.5-128.6 -1.6 -14.8 3.4 64 78 A N S S+ 0 0 125 -2,-0.5 2,-0.5 -3,-0.1 -1,-0.1 0.384 121.5 85.9 -86.1 4.5 -0.1 -16.0 6.7 65 79 A I - 0 0 42 -30,-0.2 -3,-2.0 -32,-0.0 2,-0.3 -0.927 65.1-158.4-112.5 120.4 2.7 -13.4 6.1 66 80 A Q E -CD 34 61A 23 -32,-2.4 -32,-2.4 -2,-0.5 2,-0.5 -0.744 4.6-154.0 -97.1 142.8 2.3 -9.8 7.3 67 81 A Y E -CD 33 60A 52 -7,-2.0 -7,-2.5 -2,-0.3 2,-0.5 -0.968 5.5-166.5-120.8 128.2 4.4 -7.0 5.8 68 82 A L E -CD 32 59A 0 -36,-2.3 -36,-2.8 -2,-0.5 2,-0.7 -0.957 10.0-151.3-115.6 124.3 5.2 -3.7 7.5 69 83 A F E +CD 31 58A 41 -11,-3.3 -12,-3.0 -2,-0.5 -11,-1.2 -0.850 27.7 172.5 -98.0 115.4 6.6 -0.8 5.5 70 84 A L E -CD 30 56A 20 -40,-3.2 -40,-2.7 -2,-0.7 -14,-0.2 -0.852 41.4 -82.7-126.0 161.8 8.8 1.4 7.6 71 85 A E E -C 29 0A 33 -16,-2.7 2,-0.3 -2,-0.3 -42,-0.2 -0.383 52.3-121.8 -60.3 122.7 11.2 4.3 7.4 72 86 A Y - 0 0 66 -44,-0.5 2,-0.7 -2,-0.2 -1,-0.1 -0.549 20.7-161.2 -73.3 128.6 14.6 2.9 6.3 73 87 A C > - 0 0 11 -2,-0.3 3,-1.8 52,-0.1 51,-0.3 -0.848 6.2-174.3-114.0 90.6 17.4 3.7 8.8 74 88 A S T 3 S+ 0 0 55 -2,-0.7 51,-0.2 1,-0.3 -1,-0.1 0.635 76.7 68.3 -60.9 -18.0 20.6 3.2 6.8 75 89 A G T 3 S- 0 0 19 49,-2.4 -1,-0.3 1,-0.2 50,-0.2 0.562 93.2-152.0 -80.2 -8.6 22.9 3.8 9.9 76 90 A G E < -F 124 0B 30 -3,-1.8 48,-2.3 48,-0.7 2,-0.2 -0.291 42.5 -7.2 73.9-157.9 21.7 0.5 11.4 77 91 A E E > -F 123 0B 65 46,-0.2 3,-1.2 1,-0.1 4,-0.3 -0.517 48.2-137.4 -80.8 140.7 21.5 -0.3 15.1 78 92 A L G > S+ 0 0 0 44,-3.1 3,-2.1 41,-0.8 4,-0.4 0.839 104.0 72.4 -59.3 -31.2 22.8 1.9 17.8 79 93 A F G > S+ 0 0 90 40,-1.5 3,-1.4 43,-0.3 -1,-0.3 0.882 92.2 55.1 -49.8 -41.8 24.1 -1.4 19.3 80 94 A D G < S+ 0 0 118 -3,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.553 98.8 60.5 -75.8 -5.1 26.7 -1.6 16.5 81 95 A R G < S+ 0 0 88 -3,-2.1 2,-0.7 -4,-0.3 -1,-0.3 0.398 86.4 92.6 -96.8 -1.3 28.1 1.9 17.4 82 96 A I S < S- 0 0 24 -3,-1.4 6,-0.2 -4,-0.4 105,-0.1 -0.856 70.5-146.8 -99.2 112.8 29.0 0.6 20.9 83 97 A E B >> -H 87 0C 116 4,-2.7 4,-2.7 -2,-0.7 3,-2.4 -0.666 30.8-106.1 -79.2 122.0 32.5 -0.7 21.2 84 98 A P T 34 S+ 0 0 106 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.148 100.5 0.7 -51.2 130.0 32.7 -3.6 23.6 85 99 A D T 34 S+ 0 0 97 105,-3.1 105,-0.2 1,-0.1 106,-0.1 0.366 134.3 58.0 72.6 -3.6 34.4 -2.6 26.9 86 100 A I T <4 S- 0 0 96 -3,-2.4 2,-0.6 1,-0.2 104,-0.3 0.722 76.4-162.7-118.2 -52.1 34.8 1.0 25.6 87 101 A G B < -H 83 0C 2 -4,-2.7 -4,-2.7 102,-0.3 101,-0.2 -0.872 40.2 -69.1 101.2-123.2 31.5 2.5 24.6 88 102 A M - 0 0 20 99,-1.1 -6,-0.1 -2,-0.6 5,-0.1 -0.945 63.8 -59.2-159.8 169.2 31.7 5.5 22.4 89 103 A P >> - 0 0 55 0, 0.0 4,-2.3 0, 0.0 3,-0.7 -0.312 50.0-123.4 -59.9 135.5 32.9 9.2 22.7 90 104 A E H 3> S+ 0 0 46 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.857 109.7 55.0 -49.5 -43.7 31.0 11.0 25.4 91 105 A P H 3> S+ 0 0 27 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.886 109.4 48.6 -61.8 -34.0 29.8 13.8 23.0 92 106 A D H <> S+ 0 0 56 -3,-0.7 4,-2.6 2,-0.2 5,-0.2 0.936 111.4 49.7 -70.3 -43.6 28.3 11.1 20.7 93 107 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.906 110.5 50.6 -59.5 -42.2 26.6 9.4 23.7 94 108 A Q H X S+ 0 0 16 -4,-2.6 4,-2.8 2,-0.2 -1,-0.2 0.928 110.2 48.7 -64.3 -44.0 25.2 12.7 24.9 95 109 A R H X S+ 0 0 89 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.937 113.3 46.6 -63.2 -45.5 23.7 13.5 21.4 96 110 A F H X S+ 0 0 6 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.908 112.5 51.8 -61.9 -41.0 22.2 10.1 21.1 97 111 A F H X S+ 0 0 0 -4,-2.6 4,-2.8 -5,-0.2 -2,-0.2 0.915 107.6 51.0 -63.3 -43.1 20.8 10.4 24.6 98 112 A H H X S+ 0 0 57 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.918 113.3 46.7 -57.2 -44.6 19.2 13.8 23.9 99 113 A Q H X S+ 0 0 27 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.907 110.0 52.2 -67.2 -40.4 17.6 12.3 20.8 100 114 A L H X S+ 0 0 1 -4,-2.8 4,-3.0 1,-0.2 5,-0.2 0.948 109.8 49.6 -59.5 -47.1 16.4 9.2 22.8 101 115 A M H X S+ 0 0 0 -4,-2.8 4,-3.3 1,-0.2 5,-0.3 0.904 108.3 53.4 -59.6 -44.3 14.8 11.5 25.4 102 116 A A H X S+ 0 0 33 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.923 112.4 44.1 -57.8 -44.2 13.1 13.5 22.6 103 117 A G H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.922 115.5 47.9 -66.9 -42.9 11.6 10.3 21.2 104 118 A V H X S+ 0 0 0 -4,-3.0 4,-2.9 2,-0.2 5,-0.3 0.923 109.4 52.0 -65.8 -43.6 10.6 9.0 24.7 105 119 A V H X S+ 0 0 52 -4,-3.3 4,-2.4 -5,-0.2 -1,-0.2 0.933 110.4 51.5 -55.7 -44.2 9.0 12.3 25.7 106 120 A Y H X S+ 0 0 46 -4,-1.9 4,-1.4 -5,-0.3 -2,-0.2 0.950 111.1 45.1 -59.3 -50.1 7.0 12.1 22.5 107 121 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.7 1,-0.2 3,-0.8 0.941 114.3 47.5 -61.5 -47.9 5.7 8.6 23.1 108 122 A H H ><5S+ 0 0 7 -4,-2.9 3,-1.4 1,-0.3 -1,-0.2 0.876 106.3 60.7 -61.8 -33.0 4.8 9.2 26.7 109 123 A G H 3<5S+ 0 0 57 -4,-2.4 -1,-0.3 -5,-0.3 -2,-0.2 0.815 107.7 44.0 -62.4 -32.7 3.1 12.5 25.6 110 124 A I T <<5S- 0 0 59 -4,-1.4 -1,-0.3 -3,-0.8 -2,-0.2 0.325 124.2-103.6 -97.1 9.5 0.7 10.4 23.4 111 125 A G T < 5S+ 0 0 2 -3,-1.4 30,-2.9 -4,-0.3 31,-1.3 0.661 78.5 131.7 81.3 19.8 0.2 7.8 26.1 112 126 A I E < -I 140 0D 0 -5,-2.7 2,-0.4 28,-0.2 -1,-0.3 -0.875 38.7-164.0-109.5 135.7 2.4 5.1 24.6 113 127 A T E -I 139 0D 0 26,-2.7 26,-1.9 -2,-0.4 60,-0.1 -0.965 9.9-155.1-114.5 134.4 5.1 3.1 26.4 114 128 A H - 0 0 1 -2,-0.4 23,-0.3 24,-0.2 -1,-0.1 0.922 14.1-166.8 -74.1 -43.1 7.7 1.2 24.3 115 129 A R S S+ 0 0 33 57,-0.1 41,-0.1 23,-0.1 -1,-0.1 0.350 71.7 61.1 73.5 -3.0 8.6 -1.4 27.0 116 130 A D + 0 0 24 39,-0.1 2,-0.4 18,-0.1 5,-0.1 -0.167 61.9 163.7-147.9 46.8 11.7 -2.7 25.2 117 131 A I + 0 0 2 42,-0.1 39,-0.1 3,-0.1 66,-0.1 -0.547 21.0 127.7 -71.4 125.3 14.2 0.2 24.9 118 132 A K S > S- 0 0 37 -2,-0.4 3,-2.1 64,-0.1 -40,-0.1 -0.951 72.0 -91.7-167.9 163.0 17.7 -1.1 24.1 119 133 A P G > S+ 0 0 1 0, 0.0 -40,-1.5 0, 0.0 3,-1.1 0.755 121.2 61.0 -58.5 -26.6 20.4 -0.4 21.5 120 134 A E G 3 S+ 0 0 52 1,-0.2 -3,-0.1 -42,-0.2 -40,-0.0 0.689 107.9 46.1 -70.6 -18.3 19.1 -3.1 19.2 121 135 A N G < S+ 0 0 9 -3,-2.1 12,-2.9 -5,-0.1 2,-0.5 0.107 96.6 81.3-111.0 19.8 15.8 -1.2 19.0 122 136 A L E < - G 0 132B 1 -3,-1.1 -44,-3.1 10,-0.2 -43,-0.3 -0.990 66.3-169.1-127.3 112.5 17.3 2.3 18.4 123 137 A L E -FG 77 131B 33 8,-3.0 8,-3.0 -2,-0.5 2,-0.4 -0.646 13.6-135.9-105.1 165.2 18.3 2.8 14.8 124 138 A L E -FG 76 130B 0 -48,-2.3 -49,-2.4 -51,-0.3 -48,-0.7 -0.958 12.2-146.8-123.1 135.3 20.3 5.5 13.0 125 139 A D > - 0 0 12 4,-1.9 3,-1.9 -2,-0.4 -52,-0.1 -0.151 46.8 -78.1 -85.6-172.0 19.4 7.3 9.8 126 140 A E T 3 S+ 0 0 141 1,-0.3 -53,-0.1 2,-0.1 -1,-0.1 0.700 134.1 47.7 -61.8 -19.9 21.9 8.5 7.1 127 141 A R T 3 S- 0 0 196 2,-0.1 -1,-0.3 0, 0.0 3,-0.1 0.174 120.9-105.9-106.1 16.9 22.7 11.5 9.3 128 142 A D < + 0 0 56 -3,-1.9 2,-0.4 1,-0.2 -2,-0.1 0.769 67.1 155.2 63.1 29.4 23.1 9.5 12.5 129 143 A N - 0 0 48 1,-0.0 -4,-1.9 -30,-0.0 -1,-0.2 -0.730 44.6-118.6 -87.1 132.8 19.8 10.7 13.9 130 144 A L E - G 0 124B 1 -2,-0.4 2,-0.4 -6,-0.2 -6,-0.2 -0.520 29.3-171.5 -76.4 136.9 18.4 8.2 16.4 131 145 A K E - G 0 123B 17 -8,-3.0 -8,-3.0 -2,-0.2 -78,-0.3 -0.985 22.2-129.9-131.6 123.8 15.0 6.6 15.7 132 146 A I E +eG 53 122B 0 -80,-2.8 -78,-2.6 -2,-0.4 2,-0.2 -0.547 39.9 178.3 -72.3 133.0 13.1 4.5 18.2 133 147 A S + 0 0 10 -12,-2.9 -12,-0.0 -2,-0.3 -1,-0.0 -0.781 35.9 49.8-132.2 169.2 12.1 1.2 16.6 134 148 A D - 0 0 64 -2,-0.2 3,-0.5 1,-0.1 -1,-0.2 0.995 44.0-178.2 65.6 76.3 10.3 -2.2 17.1 135 149 A F > + 0 0 4 1,-0.2 3,-1.1 2,-0.1 -1,-0.1 0.120 45.6 117.5 -92.1 21.9 7.0 -1.4 18.8 136 150 A G T 3 S+ 0 0 37 1,-0.3 -1,-0.2 -20,-0.1 -95,-0.1 0.689 85.1 36.2 -63.1 -20.0 6.0 -5.1 19.1 137 151 A L T 3 S+ 0 0 48 -3,-0.5 -1,-0.3 -23,-0.3 -2,-0.1 0.361 92.3 118.6-110.2 -2.8 5.9 -4.8 23.0 138 152 A A < + 0 0 2 -3,-1.1 2,-0.3 -22,-0.1 -24,-0.2 -0.355 37.6 174.2 -67.4 150.3 4.5 -1.2 23.1 139 153 A T E -I 113 0D 21 -26,-1.9 -26,-2.7 -2,-0.1 2,-0.5 -0.948 36.2 -91.7-151.2 166.4 1.2 -0.5 24.8 140 154 A V E +I 112 0D 45 -2,-0.3 -28,-0.2 -28,-0.2 3,-0.1 -0.709 35.5 168.9 -84.1 127.8 -1.1 2.3 25.9 141 155 A F + 0 0 0 -30,-2.9 7,-2.9 -2,-0.5 2,-0.4 0.454 68.9 38.8-115.3 -7.5 -0.6 3.5 29.4 142 156 A R E +J 147 0E 67 -31,-1.3 2,-0.3 5,-0.3 -1,-0.3 -0.974 60.9 165.8-145.6 130.0 -2.8 6.7 29.2 143 157 A Y E > S+J 146 0E 135 3,-2.2 3,-1.8 -2,-0.4 -32,-0.1 -0.993 72.3 1.3-146.2 134.9 -6.1 7.1 27.5 144 158 A N T 3 S- 0 0 141 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.876 129.8 -62.2 53.4 37.2 -8.6 9.9 27.9 145 159 A N T 3 S+ 0 0 152 1,-0.2 2,-0.5 -3,-0.0 -1,-0.3 0.661 112.8 119.8 64.7 18.4 -6.1 11.5 30.4 146 160 A R E < -J 143 0E 190 -3,-1.8 -3,-2.2 2,-0.0 2,-0.3 -0.964 59.4-133.9-117.0 125.7 -6.4 8.5 32.7 147 161 A E E -J 142 0E 71 -2,-0.5 2,-0.5 -5,-0.2 -5,-0.3 -0.600 11.7-154.6 -82.0 139.6 -3.3 6.4 33.5 148 162 A R - 0 0 142 -7,-2.9 24,-0.3 -2,-0.3 2,-0.2 -0.937 15.6-131.9-110.3 129.4 -3.4 2.7 33.4 149 163 A L - 0 0 70 -2,-0.5 2,-0.2 22,-0.1 22,-0.2 -0.522 22.6-128.5 -78.1 148.7 -0.9 0.7 35.6 150 164 A L B +K 170 0F 12 20,-2.8 20,-2.1 -2,-0.2 -1,-0.1 -0.636 32.0 168.0 -93.9 157.8 1.0 -2.1 33.8 151 165 A N + 0 0 96 -2,-0.2 2,-0.3 18,-0.2 -1,-0.1 0.418 44.0 106.1-141.1 -16.4 1.2 -5.7 35.1 152 166 A K - 0 0 101 1,-0.1 2,-0.7 0, 0.0 -2,-0.0 -0.532 65.2-135.8 -73.5 130.4 2.6 -7.6 32.2 153 167 A M + 0 0 112 -2,-0.3 2,-0.3 12,-0.0 -1,-0.1 -0.771 49.2 135.0 -85.8 118.0 6.3 -8.6 32.6 154 168 A C + 0 0 22 -2,-0.7 2,-0.3 -39,-0.1 -39,-0.0 -0.968 17.8 69.4-156.0 170.5 8.0 -8.0 29.3 155 169 A G S S- 0 0 27 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.1 -0.916 85.7 -49.8 119.0-149.2 11.1 -6.4 27.9 156 170 A T >> - 0 0 32 -2,-0.3 3,-2.3 -39,-0.1 4,-0.9 -0.991 48.4-126.8-135.8 117.8 14.8 -7.6 28.0 157 171 A L G >4 S+ 0 0 80 -2,-0.4 3,-0.8 1,-0.3 -1,-0.1 0.747 104.2 50.5 -35.8 -56.2 16.3 -8.6 31.4 158 172 A P G 34 S+ 0 0 29 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.756 119.2 41.7 -60.8 -20.2 19.4 -6.4 31.5 159 173 A Y G <4 S+ 0 0 12 -3,-2.3 -2,-0.2 36,-0.1 23,-0.2 0.533 90.8 105.8-101.7 -12.7 17.3 -3.4 30.6 160 174 A V S << S- 0 0 11 -4,-0.9 -5,-0.1 -3,-0.8 16,-0.0 -0.437 71.2-114.8 -76.2 146.1 14.2 -4.0 32.8 161 175 A A >> - 0 0 0 -2,-0.1 3,-1.2 1,-0.1 4,-0.7 -0.468 24.1-117.4 -76.1 151.1 13.5 -2.0 35.9 162 176 A P H >> S+ 0 0 1 0, 0.0 4,-1.2 0, 0.0 3,-0.9 0.828 109.4 63.6 -59.9 -35.3 13.5 -3.8 39.3 163 177 A E H 3> S+ 0 0 5 71,-0.3 4,-2.9 1,-0.3 72,-0.0 0.806 93.3 63.4 -61.7 -28.0 9.8 -3.0 40.0 164 178 A L H <4 S+ 0 0 8 -3,-1.2 -1,-0.3 1,-0.2 6,-0.0 0.876 108.0 42.1 -62.8 -35.2 8.8 -5.2 37.0 165 179 A L H << S+ 0 0 46 -3,-0.9 -1,-0.2 -4,-0.7 -2,-0.2 0.723 125.1 33.9 -81.9 -24.4 10.3 -8.2 38.7 166 180 A K H < S+ 0 0 91 -4,-1.2 2,-0.3 1,-0.0 -2,-0.2 0.709 105.3 66.6-105.1 -28.3 9.0 -7.4 42.2 167 181 A R < - 0 0 154 -4,-2.9 3,-0.1 -5,-0.2 -1,-0.0 -0.800 61.7-142.8-108.4 148.2 5.6 -5.7 41.9 168 182 A R S S+ 0 0 185 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.883 94.2 15.6 -68.4 -38.5 2.2 -6.9 40.7 169 183 A E S S+ 0 0 80 -3,-0.0 2,-0.3 -6,-0.0 -18,-0.2 -0.973 71.3 171.6-136.1 151.1 1.5 -3.5 39.1 170 184 A F B -K 150 0F 12 -20,-2.1 -20,-2.8 -2,-0.3 2,-0.2 -0.994 37.4 -92.5-156.9 156.5 3.7 -0.6 38.2 171 185 A H > - 0 0 83 -2,-0.3 4,-0.7 -22,-0.2 -22,-0.1 -0.483 29.9-139.2 -70.5 141.3 3.8 2.8 36.4 172 186 A A H >> S+ 0 0 0 -24,-0.3 4,-1.5 -2,-0.2 3,-0.6 0.895 90.3 59.6 -68.0 -49.1 4.9 2.7 32.7 173 187 A E H 3> S+ 0 0 62 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.911 100.6 50.7 -55.1 -49.9 7.0 5.8 32.5 174 188 A P H 3> S+ 0 0 26 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.810 106.3 58.6 -60.4 -27.5 9.7 5.0 35.1 175 189 A V H - 0 0 20 -2,-1.8 3,-2.0 1,-0.1 7,-0.2 -0.741 67.8-116.4-106.3 155.1 17.3 -8.6 41.2 199 213 A D T 3 S+ 0 0 100 -2,-0.3 -1,-0.1 1,-0.3 6,-0.0 0.714 117.3 55.2 -60.3 -19.7 18.1 -8.9 44.8 200 214 A S T 3 S+ 0 0 112 4,-0.0 2,-0.7 5,-0.0 -1,-0.3 0.484 83.5 98.5 -92.4 -5.0 20.1 -12.1 43.9 201 215 A C X> - 0 0 12 -3,-2.0 4,-2.2 1,-0.2 3,-0.6 -0.766 61.0-156.3 -90.0 112.0 22.3 -10.3 41.3 202 216 A Q H 3> S+ 0 0 107 -2,-0.7 4,-2.5 1,-0.2 -1,-0.2 0.868 91.9 54.9 -54.0 -41.8 25.7 -9.4 42.8 203 217 A E H 3> S+ 0 0 94 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.868 108.8 48.6 -64.2 -32.9 26.3 -6.7 40.3 204 218 A Y H <> S+ 0 0 2 -3,-0.6 4,-2.4 -8,-0.3 -2,-0.2 0.921 110.2 50.7 -73.6 -38.8 23.0 -5.0 41.2 205 219 A S H X S+ 0 0 22 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.910 107.3 55.3 -62.9 -39.9 23.7 -5.2 44.9 206 220 A D H <>S+ 0 0 23 -4,-2.5 5,-2.3 1,-0.2 -1,-0.2 0.922 108.9 46.9 -58.7 -43.2 27.1 -3.7 44.3 207 221 A W H ><5S+ 0 0 11 -4,-1.6 3,-2.1 1,-0.2 -1,-0.2 0.928 109.8 53.0 -64.4 -43.7 25.5 -0.7 42.6 208 222 A K H 3<5S+ 0 0 61 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.829 108.2 51.9 -61.8 -30.1 22.9 -0.4 45.4 209 223 A E T 3<5S- 0 0 119 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.348 116.8-117.5 -88.1 5.8 25.9 -0.3 47.8 210 224 A K T < 5 + 0 0 142 -3,-2.1 2,-2.3 1,-0.2 -3,-0.2 0.744 56.3 157.6 66.2 28.7 27.5 2.5 45.8 211 225 A K > < + 0 0 52 -5,-2.3 3,-1.3 1,-0.2 -1,-0.2 -0.433 6.4 155.7 -82.2 66.8 30.6 0.6 44.8 212 226 A T T 3 + 0 0 41 -2,-2.3 -1,-0.2 1,-0.3 -5,-0.1 0.488 55.0 81.4 -75.8 0.4 31.3 2.8 41.8 213 227 A Y T 3 S+ 0 0 132 -3,-0.2 -1,-0.3 4,-0.1 2,-0.2 0.516 83.8 80.0 -80.6 -3.6 35.0 1.9 41.8 214 228 A L S <> S- 0 0 61 -3,-1.3 4,-1.9 1,-0.1 3,-0.3 -0.630 91.4 -60.6 -97.4 161.1 34.0 -1.2 40.0 215 229 A N T 4 S+ 0 0 85 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.468 113.5 25.9 -73.7 152.3 33.2 -1.5 36.3 216 230 A P T >4 S+ 0 0 3 0, 0.0 3,-1.8 0, 0.0 4,-0.3 -0.988 124.8 50.2 -87.5 -8.2 31.3 -0.3 34.5 217 231 A W G >4 S+ 0 0 8 -3,-0.3 3,-1.8 1,-0.3 -2,-0.2 0.821 100.5 64.7 -55.0 -39.1 31.0 2.7 36.7 218 232 A K G 3< S+ 0 0 135 -4,-1.9 -1,-0.3 1,-0.3 -3,-0.2 0.728 99.3 54.8 -57.4 -26.2 34.7 3.3 37.0 219 233 A K G < S+ 0 0 64 -3,-1.8 2,-0.4 -5,-0.2 -1,-0.3 0.537 93.3 87.5 -83.7 -13.2 34.8 4.0 33.2 220 234 A I S < S- 0 0 13 -3,-1.8 -31,-0.1 -4,-0.3 -35,-0.0 -0.805 82.1-115.0 -97.6 132.2 32.2 6.7 33.4 221 235 A D > - 0 0 71 -2,-0.4 4,-2.3 1,-0.1 5,-0.2 -0.178 30.1-111.3 -58.8 151.4 33.0 10.4 34.1 222 236 A S H > S+ 0 0 83 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.848 112.2 58.1 -54.4 -38.1 31.6 11.8 37.3 223 237 A A H > S+ 0 0 5 2,-0.2 4,-1.2 1,-0.2 27,-0.4 0.971 113.5 33.4 -60.6 -60.9 29.1 14.1 35.5 224 238 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.861 115.7 60.9 -66.0 -29.7 27.1 11.4 33.5 225 239 A L H X S+ 0 0 18 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.906 99.8 54.8 -61.8 -37.5 27.7 9.1 36.4 226 240 A A H X S+ 0 0 40 -4,-2.2 4,-0.7 1,-0.2 -1,-0.2 0.863 107.7 49.6 -63.8 -36.0 25.8 11.6 38.6 227 241 A L H >X S+ 0 0 0 -4,-1.2 4,-1.7 2,-0.2 3,-1.1 0.923 108.7 52.0 -68.2 -42.1 22.8 11.4 36.1 228 242 A L H 3X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.3 -2,-0.2 0.875 102.3 60.0 -63.0 -33.5 22.9 7.6 36.2 229 243 A H H 3< S+ 0 0 64 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.781 109.7 43.6 -62.2 -28.2 22.8 7.7 40.1 230 244 A K H << S+ 0 0 84 -3,-1.1 10,-2.2 -4,-0.7 3,-0.3 0.720 118.0 43.7 -87.5 -29.3 19.4 9.6 39.6 231 245 A I H < S+ 0 0 0 -4,-1.7 2,-1.5 1,-0.2 -2,-0.2 0.888 106.0 57.1 -80.0 -49.3 18.0 7.3 36.9 232 246 A L S < S+ 0 0 4 -4,-2.7 2,-0.5 -5,-0.2 -1,-0.2 -0.384 74.0 142.1 -85.9 56.2 19.0 3.8 38.3 233 247 A V - 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