==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 09-MAY-05 2BRM . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.FOLOPPE,L.M.FISHER,R.HOWES,P.KIERSTAN,A.POTTER, . 263 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13588.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 66.5 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 17.9 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 . 1 0.4 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 . 22 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 69 26.2 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+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 0 0 1 0 0 1 0 1 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 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 7 A E 0 0 130 0, 0.0 2,-0.3 0, 0.0 21,-0.0 0.000 360.0 360.0 360.0 131.3 17.3 -0.7 34.8 2 8 A D - 0 0 99 1,-0.0 2,-0.3 0, 0.0 0, 0.0 -0.727 360.0-137.6-101.7 156.5 15.9 -4.3 34.3 3 9 A W - 0 0 37 -2,-0.3 2,-0.4 19,-0.1 19,-0.2 -0.790 3.6-130.8-121.1 154.0 12.3 -5.0 33.3 4 10 A D E -A 21 0A 76 17,-1.1 17,-1.4 -2,-0.3 2,-0.9 -0.886 21.9-129.6-105.5 132.2 9.5 -7.4 34.2 5 11 A L E +A 20 0A 80 -2,-0.4 15,-0.2 15,-0.2 3,-0.1 -0.701 33.9 169.4 -85.8 104.4 7.6 -9.4 31.5 6 12 A V E - 0 0 94 13,-1.3 2,-0.2 -2,-0.9 -1,-0.2 0.987 53.7 -11.2 -79.7 -67.2 3.9 -8.9 32.2 7 13 A Q E -A 19 0A 97 12,-0.5 12,-1.2 0, 0.0 2,-0.6 -0.707 64.4-102.4-131.9 177.1 1.9 -10.2 29.2 8 14 A T E -A 18 0A 63 10,-0.2 10,-0.2 -2,-0.2 3,-0.1 -0.926 23.2-175.4-109.8 109.0 2.3 -11.4 25.6 9 15 A L E - 0 0 69 8,-1.3 2,-0.2 -2,-0.6 9,-0.2 0.908 69.8 -31.2 -66.3 -44.5 1.3 -8.8 22.9 10 16 A G E -A 17 0A 35 7,-1.3 2,-1.1 2,-0.0 7,-1.0 -0.735 47.3-125.1 179.2 132.0 1.7 -11.3 20.0 11 17 A E - 0 0 160 5,-0.2 2,-1.0 -2,-0.2 5,-0.3 -0.688 33.0-171.7 -83.2 99.2 3.8 -14.3 18.9 12 18 A G > - 0 0 34 -2,-1.1 2,-1.1 1,-0.1 3,-0.9 -0.731 42.5 -90.1-102.8 86.7 5.2 -13.2 15.6 13 19 A A T 3 S+ 0 0 104 -2,-1.0 -1,-0.1 1,-0.3 -2,-0.0 -0.306 120.9 48.9 60.2 -89.7 7.0 -16.0 13.7 14 20 A Y T 3 S- 0 0 105 -2,-1.1 21,-0.7 20,-0.0 -1,-0.3 0.783 131.3 -58.4 -54.6 -32.8 10.7 -15.8 15.0 15 21 A G E < S- B 0 34A 26 -3,-0.9 2,-0.3 19,-0.1 19,-0.2 -0.633 73.5 -56.3-170.8-123.9 9.5 -15.7 18.6 16 22 A E E - B 0 33A 55 17,-1.0 17,-1.9 -5,-0.3 2,-0.4 -0.945 25.7-135.3-143.3 164.0 7.3 -13.4 20.7 17 23 A V E -AB 10 32A 39 -7,-1.0 -7,-1.3 -2,-0.3 -8,-1.3 -0.977 24.1-168.3-122.3 137.3 6.7 -9.8 21.8 18 24 A Q E -AB 8 31A 24 13,-1.3 2,-1.4 -2,-0.4 13,-1.0 -0.942 29.5-118.9-130.8 146.8 6.0 -8.9 25.4 19 25 A L E -AB 7 30A 17 -12,-1.2 -13,-1.3 -2,-0.3 2,-0.9 -0.670 35.4-164.8 -84.1 88.2 4.8 -5.8 27.3 20 26 A A E -AB 5 29A 0 9,-1.7 9,-1.5 -2,-1.4 2,-0.5 -0.678 8.1-176.3 -81.4 105.8 7.8 -5.2 29.6 21 27 A V E -AB 4 28A 22 -17,-1.4 -17,-1.1 -2,-0.9 2,-0.3 -0.905 21.9-134.6-103.7 126.8 6.8 -2.8 32.4 22 28 A N > - 0 0 0 5,-1.4 4,-0.8 -2,-0.5 -19,-0.1 -0.607 11.7-141.3 -72.9 139.5 9.4 -1.7 35.0 23 29 A R T 4 S+ 0 0 161 -2,-0.3 -1,-0.1 2,-0.1 -20,-0.1 0.295 92.8 46.6 -90.1 10.3 7.9 -1.8 38.5 24 30 A V T 4 S+ 0 0 103 3,-0.1 -1,-0.1 0, 0.0 -3,-0.0 0.766 127.2 16.9-112.3 -58.3 9.6 1.4 39.7 25 31 A T T 4 S- 0 0 88 2,-0.1 -2,-0.1 0, 0.0 3,-0.1 0.628 90.9-134.5 -92.4 -18.7 9.1 4.1 37.0 26 32 A E < + 0 0 147 -4,-0.8 2,-0.5 1,-0.2 -3,-0.1 0.758 43.2 164.0 64.4 29.3 6.3 2.2 35.2 27 33 A E - 0 0 88 1,-0.0 -5,-1.4 2,-0.0 2,-0.4 -0.672 28.3-144.1 -76.9 123.7 7.8 2.9 31.8 28 34 A A E +B 21 0A 41 -2,-0.5 48,-0.6 -7,-0.2 2,-0.3 -0.794 26.9 164.7 -96.5 130.4 6.2 0.6 29.2 29 35 A V E -BC 20 75A 0 -9,-1.5 -9,-1.7 -2,-0.4 46,-0.2 -0.996 33.6-121.5-144.0 138.3 8.3 -0.8 26.4 30 36 A A E -BC 19 74A 12 44,-1.1 44,-2.3 -2,-0.3 2,-0.3 -0.405 23.6-153.7 -72.5 156.3 7.7 -3.7 23.9 31 37 A V E -BC 18 73A 0 -13,-1.0 -13,-1.3 42,-0.2 2,-0.2 -0.847 2.7-157.4-141.5 99.5 10.3 -6.5 23.8 32 38 A K E -BC 17 72A 12 40,-1.8 40,-1.6 -2,-0.3 2,-0.5 -0.562 11.1-158.3 -73.0 139.6 10.9 -8.6 20.7 33 39 A I E +BC 16 71A 23 -17,-1.9 -17,-1.0 -2,-0.2 2,-0.4 -0.950 12.2 179.4-128.7 108.4 12.5 -12.0 21.6 34 40 A V E -BC 15 70A 21 36,-1.2 36,-1.5 -2,-0.5 2,-0.7 -0.939 23.5-136.5-115.9 129.8 14.4 -13.9 18.8 35 41 A D E C 0 69A 112 -21,-0.7 34,-0.1 -2,-0.4 -2,-0.0 -0.752 360.0 360.0 -87.8 112.9 16.1 -17.3 19.3 36 42 A M 0 0 94 32,-1.1 -1,-0.2 -2,-0.7 33,-0.1 0.910 360.0 360.0 -76.6 360.0 19.5 -17.3 17.7 37 ! 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 38 48 A C > 0 0 161 0, 0.0 3,-0.7 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 62.4 22.3 -17.9 11.1 39 49 A P T 3> + 0 0 73 0, 0.0 4,-1.3 0, 0.0 5,-0.1 0.073 360.0 101.0 -89.7 25.6 22.3 -14.7 13.3 40 50 A E H 3> S+ 0 0 129 1,-0.2 4,-1.0 2,-0.2 5,-0.1 0.678 76.2 60.8 -80.0 -19.0 22.9 -12.3 10.4 41 51 A N H <> S+ 0 0 64 -3,-0.7 4,-0.8 2,-0.2 -1,-0.2 0.883 110.9 36.4 -72.1 -41.1 19.2 -11.4 10.4 42 52 A I H > S+ 0 0 7 2,-0.2 4,-1.3 -4,-0.2 -2,-0.2 0.795 114.3 53.8 -84.9 -32.1 19.0 -10.1 14.0 43 53 A K H X S+ 0 0 107 -4,-1.3 4,-1.3 2,-0.2 -2,-0.2 0.821 110.8 47.6 -73.5 -32.2 22.5 -8.4 14.1 44 54 A K H X S+ 0 0 67 -4,-1.0 4,-1.9 2,-0.2 -1,-0.2 0.821 108.7 55.7 -72.5 -34.8 21.7 -6.4 11.0 45 55 A E H X S+ 0 0 9 -4,-0.8 4,-1.4 1,-0.2 -2,-0.2 0.828 107.4 49.4 -65.3 -34.0 18.3 -5.5 12.5 46 56 A I H X S+ 0 0 4 -4,-1.3 4,-1.3 2,-0.2 -1,-0.2 0.874 110.0 49.6 -74.0 -40.3 20.0 -4.1 15.6 47 57 A C H X S+ 0 0 77 -4,-1.3 4,-0.7 2,-0.2 -2,-0.2 0.898 112.8 46.2 -66.6 -43.3 22.5 -1.9 13.6 48 58 A I H >X S+ 0 0 5 -4,-1.9 4,-0.7 1,-0.2 3,-0.6 0.860 109.6 56.1 -66.7 -35.9 19.8 -0.4 11.4 49 59 A N H 3< S+ 0 0 6 -4,-1.4 11,-0.3 1,-0.2 3,-0.3 0.795 101.8 56.5 -66.5 -30.0 17.6 0.2 14.5 50 60 A K H 3< S+ 0 0 138 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.719 103.7 54.4 -74.9 -23.1 20.4 2.2 16.2 51 61 A M H << S+ 0 0 83 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.2 0.722 91.8 97.1 -75.4 -24.4 20.5 4.6 13.1 52 62 A L < + 0 0 16 -4,-0.7 8,-0.3 -3,-0.3 2,-0.1 -0.444 34.1 152.6 -84.0 141.3 16.8 5.4 13.4 53 63 A N + 0 0 122 -2,-0.2 2,-0.3 6,-0.1 5,-0.1 -0.546 26.3 120.5-165.8 86.5 15.3 8.5 15.1 54 64 A H > - 0 0 34 3,-0.3 3,-1.2 -2,-0.1 5,-0.1 -0.989 64.0-118.3-151.7 156.2 11.9 9.7 13.8 55 65 A E T 3 S+ 0 0 128 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.708 115.1 46.8 -68.4 -23.1 8.4 10.4 15.1 56 66 A N T 3 S+ 0 0 13 50,-0.1 80,-2.2 79,-0.1 2,-0.4 -0.080 101.0 79.0-111.0 30.4 6.9 7.8 12.6 57 67 A V B < S-e 136 0B 2 -3,-1.2 -3,-0.3 78,-0.3 2,-0.3 -0.997 90.5-104.5-138.3 135.0 9.4 5.1 13.3 58 68 A V - 0 0 9 78,-2.3 -6,-0.1 -2,-0.4 -2,-0.1 -0.414 45.2-122.5 -62.0 116.6 9.4 2.7 16.3 59 69 A K - 0 0 92 -2,-0.3 16,-1.8 -4,-0.1 2,-0.6 -0.229 14.2-141.7 -64.9 148.2 12.2 3.9 18.6 60 70 A F E +D 74 0A 30 -8,-0.3 14,-0.2 -11,-0.3 3,-0.1 -0.958 22.1 173.6-114.9 114.2 15.0 1.5 19.6 61 71 A Y E - 0 0 110 12,-1.2 2,-0.3 -2,-0.6 -1,-0.2 0.926 54.5 -63.0 -86.3 -52.3 16.1 1.9 23.2 62 72 A G E -D 73 0A 19 11,-0.7 11,-2.0 9,-0.0 2,-0.3 -0.930 41.7-120.2-171.4-164.3 18.7 -0.9 23.6 63 73 A H E -D 72 0A 52 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.979 4.9-150.6-156.4 167.3 19.4 -4.6 23.6 64 74 A R E -D 71 0A 61 7,-0.6 7,-1.4 -2,-0.3 -2,-0.0 -0.939 9.1-158.8-149.3 119.5 20.7 -7.6 25.6 65 75 A R - 0 0 151 -2,-0.3 -1,-0.1 5,-0.2 0, 0.0 0.892 23.6-179.9 -63.2 -43.0 22.6 -10.7 24.5 66 76 A E > - 0 0 109 2,-0.1 3,-1.2 1,-0.1 2,-1.0 0.848 64.5 -66.6 42.3 54.0 21.6 -12.6 27.7 67 77 A G T 3 S- 0 0 75 1,-0.2 -1,-0.1 0, 0.0 3,-0.0 -0.643 114.4 -16.1 76.6-101.5 23.4 -15.8 26.7 68 78 A N T 3 S+ 0 0 92 -2,-1.0 -32,-1.1 1,-0.1 2,-0.7 0.658 118.2 84.0-108.2 -25.4 21.4 -17.1 23.7 69 79 A I E < -C 35 0A 62 -3,-1.2 2,-0.3 -34,-0.1 -34,-0.2 -0.744 66.3-151.8 -90.6 113.5 18.1 -15.1 23.9 70 80 A Q E -C 34 0A 2 -36,-1.5 -36,-1.2 -2,-0.7 2,-0.5 -0.662 5.7-159.7 -85.1 139.0 18.3 -11.7 22.3 71 81 A Y E -CD 33 64A 45 -7,-1.4 2,-0.7 -2,-0.3 -7,-0.6 -0.884 2.9-165.0-126.1 97.1 16.0 -9.0 23.6 72 82 A L E -CD 32 63A 1 -40,-1.6 -40,-1.8 -2,-0.5 2,-0.4 -0.744 12.7-151.4 -81.5 113.2 15.3 -5.9 21.4 73 83 A F E +CD 31 62A 16 -11,-2.0 -12,-1.2 -2,-0.7 -11,-0.7 -0.749 27.8 166.7 -85.8 132.1 13.8 -3.2 23.6 74 84 A L E -CD 30 60A 24 -44,-2.3 -44,-1.1 -2,-0.4 2,-0.3 -0.871 41.1 -71.0-143.8 169.6 11.5 -1.0 21.5 75 85 A E E -C 29 0A 20 -16,-1.8 2,-0.3 -2,-0.3 -46,-0.2 -0.483 50.0-125.1 -69.7 127.2 8.8 1.7 21.7 76 86 A Y - 0 0 62 -48,-0.6 2,-0.5 -2,-0.3 -1,-0.1 -0.584 21.1-165.4 -76.4 133.1 5.5 0.4 23.0 77 87 A C > - 0 0 14 -2,-0.3 3,-1.2 52,-0.1 51,-0.2 -0.896 7.3-175.8-123.5 97.6 2.5 1.0 20.7 78 88 A S T 3 S+ 0 0 66 -2,-0.5 51,-0.2 1,-0.2 -1,-0.1 0.630 75.9 70.1 -72.5 -16.0 -0.8 0.5 22.5 79 89 A G T 3 S- 0 0 25 49,-1.9 -1,-0.2 1,-0.2 50,-0.2 0.686 91.2-150.0 -72.9 -21.3 -2.9 1.0 19.4 80 90 A G E < -F 128 0B 30 -3,-1.2 48,-2.0 48,-0.8 -1,-0.2 -0.355 40.7 -14.7 81.1-163.1 -1.8 -2.2 17.8 81 91 A E E > -F 127 0B 70 46,-0.2 3,-0.6 1,-0.1 4,-0.3 -0.369 47.5-131.9 -78.6 153.4 -1.6 -2.9 14.0 82 92 A L G > S+ 0 0 0 44,-2.2 3,-1.1 41,-1.3 4,-0.4 0.737 104.6 74.3 -68.9 -26.5 -3.0 -0.8 11.2 83 93 A F G > S+ 0 0 97 40,-1.1 3,-1.1 1,-0.2 -1,-0.2 0.864 92.7 52.2 -50.1 -41.8 -4.3 -4.1 9.9 84 94 A D G < S+ 0 0 117 -3,-0.6 -1,-0.2 1,-0.2 -2,-0.2 0.570 100.2 60.7 -81.1 -10.3 -7.0 -4.2 12.6 85 95 A R G < S+ 0 0 98 -3,-1.1 2,-0.8 -4,-0.3 -1,-0.2 0.445 88.1 87.8 -88.7 -3.5 -8.3 -0.7 11.8 86 96 A I S < S- 0 0 23 -3,-1.1 6,-0.2 -4,-0.4 -1,-0.1 -0.863 72.1-149.3 -99.9 105.9 -9.2 -1.9 8.3 87 97 A E B >> -H 91 0C 127 4,-1.8 4,-2.5 -2,-0.8 3,-1.4 -0.593 32.5-102.4 -70.8 129.0 -12.7 -3.4 8.2 88 98 A P T 34 S+ 0 0 97 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.280 99.7 3.5 -56.3 135.8 -12.9 -6.2 5.5 89 99 A D T 34 S+ 0 0 106 105,-1.9 105,-0.2 1,-0.1 106,-0.1 0.212 132.4 54.8 74.7 -11.3 -14.6 -5.1 2.2 90 100 A I T <4 S- 0 0 124 -3,-1.4 2,-0.5 1,-0.2 104,-0.3 0.741 78.0-161.9-117.2 -42.8 -15.1 -1.5 3.4 91 101 A G B < -H 87 0C 4 -4,-2.5 -4,-1.8 102,-0.3 101,-0.2 -0.819 39.4 -64.7 93.3-125.6 -11.7 -0.0 4.4 92 102 A M - 0 0 24 99,-1.4 -6,-0.1 -2,-0.5 5,-0.1 -0.950 63.3 -61.7-153.9 167.1 -11.9 3.1 6.6 93 103 A P > - 0 0 76 0, 0.0 4,-1.9 0, 0.0 3,-0.5 -0.301 49.2-122.5 -54.6 140.1 -13.1 6.7 6.4 94 104 A E H > S+ 0 0 46 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.863 109.9 55.0 -56.6 -43.8 -11.2 8.6 3.7 95 105 A P H > S+ 0 0 36 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.872 108.9 48.4 -57.8 -40.1 -9.9 11.3 6.1 96 106 A D H > S+ 0 0 50 -3,-0.5 4,-2.1 2,-0.2 -2,-0.2 0.899 110.9 50.8 -64.2 -42.8 -8.4 8.6 8.4 97 107 A A H X S+ 0 0 0 -4,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.845 109.4 51.0 -64.7 -35.6 -6.7 6.9 5.5 98 108 A Q H X S+ 0 0 12 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.899 109.4 49.5 -70.0 -42.1 -5.2 10.2 4.3 99 109 A R H X S+ 0 0 63 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.920 112.2 47.4 -63.3 -44.8 -3.8 11.0 7.7 100 110 A F H X S+ 0 0 8 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.856 112.2 51.3 -63.3 -35.6 -2.2 7.6 8.1 101 111 A F H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.860 107.1 52.7 -69.3 -38.2 -0.8 7.9 4.5 102 112 A H H X S+ 0 0 56 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.909 113.3 44.2 -59.6 -44.6 0.7 11.4 5.4 103 113 A Q H X S+ 0 0 27 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.838 111.5 53.1 -72.6 -34.6 2.5 9.8 8.4 104 114 A L H X S+ 0 0 1 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.924 110.5 47.5 -64.3 -45.6 3.6 6.7 6.4 105 115 A M H X S+ 0 0 1 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.871 109.1 54.3 -64.1 -38.4 5.1 9.0 3.7 106 116 A A H X S+ 0 0 31 -4,-1.8 4,-1.4 2,-0.2 -1,-0.2 0.891 112.8 43.1 -62.2 -41.0 6.9 11.1 6.4 107 117 A G H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.867 114.8 48.2 -72.5 -39.3 8.4 7.9 7.9 108 118 A V H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.826 109.4 54.1 -71.6 -32.8 9.4 6.5 4.5 109 119 A V H X S+ 0 0 52 -4,-2.4 4,-1.4 -5,-0.2 -1,-0.2 0.884 109.1 50.0 -64.0 -39.6 10.9 9.8 3.5 110 120 A Y H X S+ 0 0 46 -4,-1.4 4,-1.3 2,-0.2 -2,-0.2 0.938 112.0 45.6 -63.8 -49.3 13.0 9.7 6.6 111 121 A L H ><>S+ 0 0 1 -4,-2.0 5,-2.7 1,-0.2 3,-0.6 0.936 113.7 48.2 -61.3 -49.5 14.3 6.1 6.0 112 122 A H H ><5S+ 0 0 7 -4,-2.3 3,-0.7 1,-0.2 -1,-0.2 0.776 106.9 59.2 -62.9 -28.1 15.1 6.8 2.3 113 123 A G H 3<5S+ 0 0 57 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.817 107.9 43.4 -71.1 -33.6 16.9 10.0 3.3 114 124 A I T <<5S- 0 0 62 -4,-1.3 -1,-0.2 -3,-0.6 -2,-0.2 0.246 124.7-102.7 -95.7 10.4 19.3 8.1 5.6 115 125 A G T < 5S+ 0 0 1 -3,-0.7 30,-2.3 1,-0.2 31,-1.4 0.688 78.5 129.8 82.8 21.9 19.8 5.4 2.9 116 126 A I E < -I 144 0D 0 -5,-2.7 2,-0.4 28,-0.2 -1,-0.2 -0.900 38.7-162.9-110.5 135.4 17.6 2.7 4.4 117 127 A T E -I 143 0D 1 26,-2.3 26,-1.7 -2,-0.4 60,-0.1 -0.967 10.4-154.2-113.1 135.2 14.8 0.7 2.7 118 128 A H - 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0 0 0 -2,-0.2 3,-1.1 1,-0.1 4,-0.5 -0.480 21.4-121.6 -77.8 149.3 6.5 -4.5 -6.8 166 176 A P T >> S+ 0 0 1 0, 0.0 4,-1.2 0, 0.0 3,-0.8 0.753 104.3 66.9 -64.2 -27.0 6.5 -6.3 -10.2 167 177 A E H 3> S+ 0 0 4 1,-0.2 4,-2.3 2,-0.2 6,-0.0 0.741 92.6 58.5 -68.4 -26.8 10.1 -5.5 -11.0 168 178 A L H <4 S+ 0 0 10 -3,-1.1 -1,-0.2 1,-0.2 6,-0.0 0.687 110.6 43.7 -79.7 -14.7 11.5 -7.6 -8.2 169 179 A L H <4 S+ 0 0 64 -3,-0.8 -2,-0.2 -4,-0.5 -1,-0.2 0.702 123.3 36.8 -87.9 -26.5 9.8 -10.7 -9.7 170 180 A K H < S+ 0 0 97 -4,-1.2 2,-0.3 1,-0.0 -2,-0.2 0.708 111.1 56.4-101.2 -23.9 10.8 -9.7 -13.3 171 181 A R < - 0 0 115 -4,-2.3 3,-0.1 -5,-0.1 -1,-0.0 -0.828 64.1-140.2-118.8 150.6 14.3 -8.3 -13.0 172 182 A R S S+ 0 0 205 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.880 94.9 19.7 -70.6 -41.4 17.7 -9.5 -11.6 173 183 A E S S+ 0 0 82 -6,-0.0 2,-0.3 -20,-0.0 -1,-0.2 -0.966 72.0 166.5-133.5 151.6 18.4 -6.0 -10.1 174 184 A F B -K 154 0F 9 -20,-1.5 -20,-2.3 -2,-0.3 2,-0.1 -0.995 39.0 -88.8-162.4 152.5 16.2 -3.0 -9.3 175 185 A H > - 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0 0 77 -4,-0.6 4,-2.2 1,-0.1 5,-0.2 -0.079 28.0 -93.0 119.5 140.5 -13.2 7.6 -5.6 226 236 A S H > S+ 0 0 83 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.773 116.2 54.4 -54.4 -40.5 -11.7 9.5 -8.5 227 237 A A H > S+ 0 0 1 2,-0.2 4,-1.1 1,-0.2 27,-0.4 0.972 116.2 33.3 -63.0 -61.2 -9.2 11.6 -6.5 228 238 A P H > S+ 0 0 0 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.807 116.1 59.5 -64.7 -29.1 -7.3 8.8 -4.5 229 239 A L H X S+ 0 0 20 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.842 101.1 54.5 -65.6 -36.1 -7.8 6.5 -7.5 230 240 A A H X S+ 0 0 34 -4,-1.7 4,-0.8 -3,-0.3 -1,-0.2 0.836 108.1 48.9 -67.0 -35.5 -5.8 9.0 -9.7 231 241 A L H X S+ 0 0 0 -4,-1.1 4,-1.4 2,-0.2 3,-0.4 0.862 109.1 53.0 -67.9 -38.4 -3.0 8.9 -7.2 232 242 A L H X S+ 0 0 0 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.827 102.6 59.0 -66.2 -31.8 -3.1 5.1 -7.3 233 243 A H H < S+ 0 0 67 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.805 108.9 45.2 -64.5 -30.0 -2.8 5.3 -11.1 234 244 A K H < S+ 0 0 82 -4,-0.8 10,-2.0 -3,-0.4 3,-0.4 0.751 116.7 43.5 -85.0 -26.4 0.5 7.1 -10.6 235 245 A I H < S+ 0 0 0 -4,-1.4 2,-1.1 1,-0.2 -2,-0.2 0.893 107.6 55.6 -85.3 -46.1 1.9 4.7 -7.9 236 246 A L S < S+ 0 0 6 -4,-2.3 2,-0.4 -5,-0.1 -1,-0.2 -0.275 72.5 140.3 -90.1 50.4 1.0 1.3 -9.4 237 247 A V - 0 0 43 -2,-1.1 6,-0.1 -3,-0.4 -3,-0.1 -0.815 53.0-136.2 -92.3 130.5 2.7 1.9 -12.7 238 248 A E S S+ 0 0 72 -2,-0.4 -71,-0.2 4,-0.1 -1,-0.1 0.893 88.5 68.4 -55.9 -48.5 4.5 -1.3 -13.9 239 249 A N S >> S- 0 0 72 1,-0.1 4,-0.8 -73,-0.1 3,-0.8 -0.650 73.5-151.3 -78.3 116.4 7.7 0.4 -15.0 240 250 A P T 34 S+ 0 0 14 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.650 94.3 57.9 -64.7 -16.4 9.6 1.8 -11.9 241 251 A S T 34 S+ 0 0 97 1,-0.2 -3,-0.0 -63,-0.0 -2,-0.0 0.756 110.3 42.0 -82.8 -29.5 11.2 4.6 -14.0 242 252 A A T <4 S+ 0 0 66 -3,-0.8 -1,-0.2 2,-0.1 2,-0.1 0.533 96.0 109.1 -86.7 -10.1 7.7 6.0 -15.0 243 253 A R S < S- 0 0 10 -4,-0.8 -8,-0.2 -6,-0.1 -9,-0.1 -0.390 79.1-101.2 -71.9 145.4 6.5 5.4 -11.5 244 254 A I - 0 0 19 -10,-2.0 2,-0.2 -2,-0.1 -1,-0.1 -0.333 33.0-139.1 -67.9 144.1 5.8 8.4 -9.3 245 255 A T > - 0 0 75 1,-0.1 4,-1.3 -2,-0.0 3,-0.3 -0.571 26.0-104.4 -98.9 167.3 8.4 9.4 -6.6 246 256 A I H > S+ 0 0 13 1,-0.2 4,-1.5 2,-0.2 3,-0.2 0.862 118.2 57.2 -64.5 -41.3 7.6 10.6 -3.1 247 257 A P H 4 S+ 0 0 74 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.899 111.0 45.5 -51.6 -42.6 8.4 14.3 -3.8 248 258 A D H 4 S+ 0 0 78 -3,-0.3 3,-0.5 1,-0.2 -2,-0.2 0.707 105.1 60.8 -75.0 -23.6 5.7 14.2 -6.5 249 259 A I H >< S+ 0 0 0 -4,-1.3 3,-1.0 1,-0.2 -1,-0.2 0.820 99.0 57.9 -69.3 -31.7 3.2 12.3 -4.2 250 260 A K T 3< S+ 0 0 90 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.635 105.9 50.1 -71.2 -15.8 3.4 15.4 -1.9 251 261 A K T 3 S+ 0 0 148 -3,-0.5 -1,-0.2 -4,-0.3 -2,-0.2 0.384 85.9 119.5 -99.5 -1.6 2.2 17.5 -4.8 252 262 A D <> - 0 0 6 -3,-1.0 4,-1.4 -4,-0.2 5,-0.1 -0.317 69.9-124.2 -69.1 150.3 -0.8 15.2 -5.7 253 263 A R T 4 S+ 0 0 148 1,-0.2 3,-0.3 2,-0.2 -1,-0.1 0.919 109.0 42.3 -63.2 -51.0 -4.3 16.6 -5.5 254 264 A W T >4 S+ 0 0 0 -27,-0.4 3,-1.2 1,-0.2 -1,-0.2 0.854 109.4 59.2 -64.2 -38.1 -5.8 14.0 -3.1 255 265 A Y T 34 S+ 0 0 23 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.837 114.5 37.1 -58.8 -34.3 -2.7 14.1 -0.9 256 266 A N T 3< S+ 0 0 99 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.201 89.4 120.8-104.0 13.7 -3.3 17.9 -0.4 257 267 A K < - 0 0 83 -3,-1.2 2,-0.3 -5,-0.1 -3,-0.0 -0.667 67.5-121.9 -80.4 124.8 -7.1 17.7 -0.3 258 268 A P + 0 0 122 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.541 57.9 133.7 -64.9 128.9 -8.6 19.0 3.0 259 269 A L + 0 0 55 1,-0.3 2,-0.3 -2,-0.3 -163,-0.1 0.510 46.2 62.3-143.2 -49.6 -10.6 16.2 4.6 260 270 A K - 0 0 81 -165,-0.2 -1,-0.3 -166,-0.1 2,-0.1 -0.690 64.5-135.4-101.7 147.2 -10.0 15.7 8.3 261 271 A K - 0 0 196 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 -0.280 34.0 -87.5 -87.5 177.3 -10.6 18.0 11.3 262 272 A G - 0 0 73 1,-0.2 -1,-0.2 -2,-0.1 0, 0.0 0.213 66.1 -42.2 -74.6-164.4 -8.2 18.7 14.2 263 273 A A 0 0 106 1,-0.1 -1,-0.2 0, 0.0 0, 0.0 -0.210 360.0 360.0 -63.7 152.4 -7.7 16.9 17.6 264 274 A K 0 0 155 -3,-0.1 -1,-0.1 0, 0.0 -2,-0.1 0.996 360.0 360.0 -67.8 360.0 -10.7 15.7 19.6