==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 17-SEP-09 3JVS . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR P.CHEN . 256 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13476.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 66.0 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 . 46 18.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 3 1.2 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 . 1 0.4 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 . 18 7.0 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 . 66 25.8 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+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 2 2 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 2 A A 0 0 151 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 163.0 -0.7 8.5 -12.1 2 3 A V > - 0 0 90 1,-0.1 3,-1.2 2,-0.0 4,-0.1 -0.730 360.0-118.3 -86.1 125.6 2.9 7.5 -12.9 3 4 A P T 3 S+ 0 0 84 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.273 90.4 13.6 -60.2 145.7 3.2 3.8 -14.0 4 5 A F T > S+ 0 0 115 1,-0.1 3,-2.4 22,-0.0 21,-0.3 0.272 84.0 120.8 81.3 -11.3 5.3 1.4 -11.8 5 6 A V T < S+ 0 0 37 -3,-1.2 22,-0.1 1,-0.3 -1,-0.1 0.602 70.5 59.6 -64.9 -9.7 5.6 3.8 -8.9 6 7 A E T 3 S+ 0 0 147 -4,-0.1 2,-0.5 18,-0.1 -1,-0.3 0.431 85.0 100.7 -95.5 -1.0 4.0 1.2 -6.7 7 8 A D < - 0 0 68 -3,-2.4 18,-3.2 2,-0.0 2,-0.4 -0.743 48.8-175.1 -92.8 129.6 6.7 -1.3 -7.3 8 9 A W E -A 24 0A 68 -2,-0.5 2,-0.5 16,-0.2 16,-0.2 -0.984 15.3-145.2-122.5 129.6 9.5 -1.9 -4.8 9 10 A D E -A 23 0A 91 14,-2.6 14,-2.4 -2,-0.4 2,-0.9 -0.802 13.0-138.2 -89.8 131.3 12.4 -4.3 -5.3 10 11 A L E +A 22 0A 89 -2,-0.5 12,-0.2 12,-0.2 3,-0.1 -0.811 35.7 163.4 -88.0 108.3 13.7 -6.1 -2.2 11 12 A V E + 0 0 85 10,-2.1 2,-0.3 -2,-0.9 -1,-0.2 0.532 54.4 21.5-110.9 -10.9 17.4 -5.8 -2.7 12 13 A Q E -A 21 0A 104 9,-0.9 9,-3.7 0, 0.0 2,-0.4 -0.905 66.9-124.6-164.5 129.8 18.9 -6.6 0.7 13 14 A T E -A 20 0A 80 -2,-0.3 7,-0.2 7,-0.2 3,-0.1 -0.640 23.2-176.6 -76.3 127.3 18.0 -8.4 3.9 14 15 A L E - 0 0 64 5,-3.2 2,-0.3 -2,-0.4 6,-0.2 0.753 58.6 -34.2 -97.9 -30.3 18.4 -6.0 6.8 15 16 A G E A 19 0A 29 4,-1.4 4,-3.1 0, 0.0 -1,-0.4 -0.951 360.0 360.0 179.4 163.8 17.6 -8.4 9.7 16 17 A E 0 0 195 -2,-0.3 -3,-0.0 2,-0.2 4,-0.0 -0.817 360.0 360.0-140.6 360.0 15.6 -11.4 10.9 17 ! 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 18 22 A E 0 0 94 0, 0.0 17,-3.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 155.7 12.4 -10.6 8.3 19 23 A V E -AB 15 34A 33 -4,-3.1 -5,-3.2 15,-0.2 -4,-1.4 -0.980 360.0-166.3-118.3 126.4 13.1 -7.0 7.4 20 24 A Q E -AB 13 33A 21 13,-2.9 13,-2.9 -2,-0.5 2,-0.6 -0.884 24.7-121.9-115.1 140.8 14.1 -6.1 3.8 21 25 A L E -AB 12 32A 14 -9,-3.7 -10,-2.1 -2,-0.4 -9,-0.9 -0.710 36.3-162.7 -73.6 119.2 15.6 -3.0 2.3 22 26 A A E -AB 10 31A 0 9,-3.2 9,-2.7 -2,-0.6 2,-0.4 -0.901 8.4-164.2-111.0 136.5 13.1 -2.0 -0.4 23 27 A V E -AB 9 30A 35 -14,-2.4 -14,-2.6 -2,-0.4 7,-0.2 -0.973 26.2-115.1-122.7 130.6 13.9 0.4 -3.3 24 28 A N E > -A 8 0A 7 5,-2.4 4,-1.5 -2,-0.4 -16,-0.2 -0.403 16.7-138.4 -69.5 133.5 11.2 2.1 -5.4 25 29 A R T 4 S+ 0 0 121 -18,-3.2 -1,-0.1 -21,-0.3 -20,-0.1 0.856 99.0 25.1 -58.8 -38.8 11.3 1.0 -9.0 26 30 A V T 4 S+ 0 0 61 -19,-0.4 -1,-0.2 -22,-0.3 -21,-0.1 0.922 133.9 28.0 -91.7 -55.0 10.7 4.5 -10.3 27 31 A T T 4 S- 0 0 83 -22,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.644 87.4-135.9 -89.3 -17.3 11.9 7.0 -7.6 28 32 A E < + 0 0 152 -4,-1.5 -3,-0.1 1,-0.2 2,-0.1 0.627 44.9 162.3 64.7 15.1 14.6 4.8 -6.0 29 33 A E - 0 0 96 -6,-0.1 -5,-2.4 1,-0.1 2,-0.4 -0.427 33.4-133.5 -60.2 136.7 13.4 5.9 -2.6 30 34 A A E +B 23 0A 39 -7,-0.2 43,-0.5 -3,-0.1 2,-0.3 -0.829 32.7 162.9 -99.9 132.7 14.7 3.5 0.0 31 35 A V E -BC 22 72A 2 -9,-2.7 -9,-3.2 -2,-0.4 2,-0.5 -0.939 36.3-115.7-137.2 163.4 12.4 2.1 2.8 32 36 A A E -BC 21 71A 9 39,-3.0 39,-4.0 -2,-0.3 2,-0.6 -0.873 24.7-158.6 -98.3 132.9 12.5 -0.7 5.2 33 37 A V E -BC 20 70A 4 -13,-2.9 -13,-2.9 -2,-0.5 2,-0.7 -0.945 2.4-156.6-115.4 115.1 9.8 -3.5 4.8 34 38 A K E -BC 19 69A 32 35,-2.7 35,-2.7 -2,-0.6 2,-0.7 -0.798 10.4-162.7 -90.1 117.7 9.0 -5.6 7.8 35 39 A I E - C 0 68A 23 -17,-3.4 2,-0.5 -2,-0.7 33,-0.2 -0.881 7.9-174.5-109.6 108.2 7.6 -8.9 6.6 36 40 A V E C 0 67A 38 31,-1.7 31,-2.0 -2,-0.7 -2,-0.0 -0.874 360.0 360.0-109.6 130.6 5.7 -10.9 9.3 37 41 A D 0 0 182 -2,-0.5 -2,-0.0 29,-0.2 -1,-0.0 -0.548 360.0 360.0 -90.9 360.0 4.3 -14.4 8.7 38 ! 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 39 51 A N > 0 0 114 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -45.1 0.3 -8.8 18.0 40 52 A I H > + 0 0 48 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.851 360.0 59.1 -68.6 -34.5 1.0 -7.5 14.6 41 53 A K H > S+ 0 0 147 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.892 108.7 44.1 -58.8 -41.4 -2.4 -5.7 14.6 42 54 A K H > S+ 0 0 92 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.890 110.3 53.7 -73.4 -41.5 -1.3 -3.8 17.7 43 55 A E H X S+ 0 0 19 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.914 111.5 46.4 -58.8 -43.8 2.1 -2.9 16.4 44 56 A I H X S+ 0 0 7 -4,-2.3 4,-1.2 2,-0.2 -1,-0.2 0.916 111.4 52.0 -65.9 -43.4 0.6 -1.4 13.3 45 57 A C H < S+ 0 0 60 -4,-1.8 4,-0.4 -5,-0.2 3,-0.4 0.919 112.7 43.2 -60.6 -47.4 -2.0 0.5 15.2 46 58 A I H >X S+ 0 0 5 -4,-2.6 3,-1.8 1,-0.2 4,-0.6 0.902 108.2 60.4 -65.9 -39.2 0.5 2.1 17.6 47 59 A N H >< S+ 0 0 6 -4,-2.2 3,-0.8 -5,-0.3 11,-0.3 0.797 97.0 61.4 -56.6 -29.1 2.8 2.8 14.6 48 60 A K T 3< S+ 0 0 133 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.688 99.9 54.5 -74.0 -17.6 0.0 4.9 13.1 49 61 A M T <4 S+ 0 0 81 -3,-1.8 2,-0.4 -4,-0.4 -1,-0.2 0.623 89.6 101.0 -83.9 -14.8 0.2 7.2 16.1 50 62 A L << + 0 0 13 -3,-0.8 8,-0.5 -4,-0.6 2,-0.2 -0.607 30.4 147.3 -90.6 123.5 3.9 7.9 15.7 51 63 A N + 0 0 116 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.630 28.6 116.4-150.1 88.6 5.3 11.0 14.1 52 64 A H > - 0 0 28 3,-0.4 3,-1.9 -2,-0.2 52,-0.0 -0.990 65.0-120.8-156.4 146.5 8.6 12.2 15.4 53 65 A E T 3 S+ 0 0 118 -2,-0.3 4,-0.1 1,-0.3 51,-0.1 0.636 113.4 48.4 -67.5 -15.6 12.1 12.7 14.0 54 66 A N T 3 S+ 0 0 12 78,-0.1 79,-2.5 49,-0.1 2,-0.4 0.075 100.9 75.4-112.4 22.1 13.6 10.3 16.6 55 67 A V B < S-e 133 0B 1 -3,-1.9 -3,-0.4 77,-0.3 79,-0.2 -0.999 95.1-102.0-128.3 132.0 11.1 7.5 16.1 56 68 A V - 0 0 7 77,-2.3 2,-0.2 -2,-0.4 -2,-0.1 -0.255 45.5-117.4 -51.3 128.6 11.2 5.3 13.0 57 69 A K - 0 0 60 -4,-0.1 15,-2.6 -6,-0.1 2,-0.6 -0.458 17.5-145.9 -75.2 139.7 8.5 6.5 10.6 58 70 A F E +D 71 0A 33 -8,-0.5 13,-0.2 -11,-0.3 3,-0.1 -0.935 18.7 176.2-105.6 121.5 5.6 4.2 9.7 59 71 A Y E - 0 0 120 11,-3.1 2,-0.3 -2,-0.6 12,-0.1 0.846 53.0 -73.6 -93.4 -39.8 4.4 4.7 6.1 60 72 A G E -D 70 0A 21 10,-1.0 10,-3.2 2,-0.0 -1,-0.3 -0.943 38.7-118.3 163.2 178.6 1.7 2.1 5.8 61 73 A H E -D 69 0A 65 -2,-0.3 2,-0.3 8,-0.2 8,-0.2 -0.967 12.7-168.0-143.7 159.0 0.9 -1.7 5.6 62 74 A R E -D 68 0A 177 6,-1.3 6,-1.6 -2,-0.3 2,-0.3 -0.988 19.7-128.2-148.2 144.3 -0.7 -4.2 3.2 63 75 A R E D 67 0A 189 -2,-0.3 4,-0.2 4,-0.2 -2,-0.0 -0.662 360.0 360.0 -92.8 145.7 -1.7 -7.8 3.6 64 76 A E 0 0 156 2,-2.8 3,-0.1 -2,-0.3 -1,-0.0 -0.460 360.0 360.0-129.6 360.0 -0.7 -10.6 1.2 65 ! 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 66 79 A I 0 0 70 0, 0.0 -2,-2.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 121.0 1.6 -12.1 5.4 67 80 A Q E -CD 36 63A 30 -31,-2.0 -31,-1.7 -4,-0.2 2,-0.5 -0.760 360.0-155.7 -95.8 142.6 1.7 -8.5 6.6 68 81 A Y E -CD 35 62A 66 -6,-1.6 -6,-1.3 -2,-0.3 2,-0.6 -0.945 5.7-165.9-121.3 110.8 4.0 -5.9 5.1 69 82 A L E -CD 34 61A 0 -35,-2.7 -35,-2.7 -2,-0.5 2,-0.7 -0.847 11.2-147.9 -97.1 122.7 5.0 -2.9 7.2 70 83 A F E +CD 33 60A 46 -10,-3.2 -11,-3.1 -2,-0.6 -10,-1.0 -0.813 29.0 177.2 -92.0 113.3 6.6 -0.0 5.4 71 84 A L E -CD 32 58A 19 -39,-4.0 -39,-3.0 -2,-0.7 -13,-0.2 -0.782 37.4 -87.6-120.7 155.4 9.0 1.6 7.7 72 85 A E E -C 31 0A 23 -15,-2.6 2,-0.4 -2,-0.3 -41,-0.1 -0.375 46.0-127.2 -56.5 132.7 11.6 4.4 7.6 73 86 A Y - 0 0 61 -43,-0.5 2,-0.6 -2,-0.1 -1,-0.1 -0.749 18.6-161.9 -87.9 131.5 14.9 3.2 6.4 74 87 A C > - 0 0 12 -2,-0.4 3,-1.5 52,-0.1 51,-0.3 -0.884 6.6-174.6-117.8 100.0 17.9 3.9 8.6 75 88 A S T 3 S+ 0 0 55 -2,-0.6 51,-0.2 1,-0.3 -1,-0.1 0.633 76.5 69.0 -75.7 -14.6 21.1 3.5 6.6 76 89 A G T 3 S- 0 0 19 49,-2.3 -1,-0.3 1,-0.2 50,-0.2 0.592 94.5-146.9 -79.6 -10.3 23.4 4.1 9.6 77 90 A G E < -F 125 0B 27 -3,-1.5 48,-2.3 48,-0.7 2,-0.3 -0.417 41.1 -16.4 83.2-156.1 22.3 0.8 11.1 78 91 A E E > -F 124 0B 69 46,-0.2 3,-1.3 1,-0.1 4,-0.3 -0.622 46.3-132.6 -91.4 144.8 22.0 0.0 14.8 79 92 A L G > S+ 0 0 0 44,-3.2 3,-2.2 41,-0.7 4,-0.5 0.824 105.7 76.5 -55.3 -31.8 23.5 2.0 17.7 80 93 A F G > S+ 0 0 101 40,-1.5 3,-1.1 43,-0.3 -1,-0.3 0.853 89.9 52.9 -45.0 -42.4 24.6 -1.5 18.8 81 94 A D G < S+ 0 0 116 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.554 100.1 61.3 -80.0 -7.5 27.4 -1.4 16.1 82 95 A R G < S+ 0 0 89 -3,-2.2 2,-0.6 -4,-0.3 -1,-0.2 0.469 85.7 90.6 -93.0 -4.7 28.8 2.0 17.3 83 96 A I < - 0 0 32 -3,-1.1 6,-0.2 -4,-0.5 105,-0.1 -0.843 67.4-149.7 -99.8 118.0 29.6 0.6 20.8 84 97 A E B >> -H 88 0C 116 4,-2.6 4,-3.1 -2,-0.6 3,-2.2 -0.722 30.2-103.5 -87.8 129.6 33.1 -0.9 21.1 85 98 A P T 34 S- 0 0 104 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.216 102.2 -0.8 -52.2 132.2 33.4 -3.7 23.7 86 99 A D T 34 S+ 0 0 103 105,-2.7 105,-0.2 1,-0.2 106,-0.1 0.392 134.8 59.7 70.0 -3.7 35.1 -2.6 26.9 87 100 A I T <4 S- 0 0 90 -3,-2.2 2,-0.6 104,-0.2 104,-0.3 0.729 73.7-166.1-117.9 -50.0 35.4 0.9 25.5 88 101 A G B < -H 84 0C 2 -4,-3.1 -4,-2.6 102,-0.3 101,-0.3 -0.851 42.1 -68.8 93.5-124.9 32.0 2.4 24.6 89 102 A M - 0 0 21 99,-1.3 5,-0.1 -2,-0.6 -6,-0.1 -0.953 63.7 -58.5-158.0 169.8 32.3 5.5 22.4 90 103 A P >> - 0 0 79 0, 0.0 4,-2.1 0, 0.0 3,-0.7 -0.327 50.6-123.4 -58.0 137.1 33.5 9.1 22.7 91 104 A E H 3> S+ 0 0 45 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.836 109.3 55.5 -54.4 -38.4 31.6 10.9 25.4 92 105 A P H 3> S+ 0 0 38 0, 0.0 4,-2.0 0, 0.0 -1,-0.3 0.903 108.8 48.0 -62.8 -38.4 30.4 13.7 23.1 93 106 A D H <> S+ 0 0 57 -3,-0.7 4,-2.4 2,-0.2 -2,-0.2 0.905 111.8 50.0 -65.4 -41.4 28.9 11.1 20.7 94 107 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.896 109.8 50.7 -65.5 -40.2 27.2 9.3 23.6 95 108 A Q H X S+ 0 0 10 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.911 110.2 49.8 -63.3 -42.9 25.7 12.6 24.9 96 109 A R H X S+ 0 0 54 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.925 112.5 46.7 -62.8 -45.0 24.3 13.4 21.4 97 110 A F H X S+ 0 0 8 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.902 112.6 50.9 -62.8 -39.6 22.8 10.0 21.1 98 111 A F H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.893 107.0 53.3 -66.9 -39.1 21.4 10.3 24.6 99 112 A H H X S+ 0 0 58 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.924 113.0 44.2 -56.8 -44.2 19.9 13.7 23.8 100 113 A Q H X S+ 0 0 27 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.853 110.7 53.6 -74.6 -34.1 18.1 12.2 20.8 101 114 A L H X S+ 0 0 1 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.924 109.9 48.2 -63.1 -45.3 17.0 9.1 22.7 102 115 A M H X S+ 0 0 1 -4,-2.6 4,-3.2 2,-0.2 5,-0.3 0.901 109.0 54.0 -61.1 -41.0 15.4 11.4 25.4 103 116 A A H X S+ 0 0 32 -4,-2.0 4,-1.8 -5,-0.2 -2,-0.2 0.932 112.1 44.2 -60.3 -45.0 13.7 13.4 22.7 104 117 A G H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.910 115.6 46.5 -65.2 -43.0 12.2 10.3 21.2 105 118 A V H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.3 0.905 109.7 53.5 -70.3 -39.9 11.1 8.8 24.6 106 119 A V H X S+ 0 0 49 -4,-3.2 4,-2.0 -5,-0.2 -1,-0.2 0.925 110.2 50.2 -55.1 -43.7 9.7 12.2 25.7 107 120 A Y H X S+ 0 0 48 -4,-1.8 4,-1.3 -5,-0.3 -2,-0.2 0.954 111.1 46.4 -61.9 -50.7 7.6 12.1 22.5 108 121 A L H ><>S+ 0 0 1 -4,-2.3 5,-2.7 1,-0.2 3,-0.7 0.937 113.6 48.2 -57.4 -49.6 6.3 8.6 23.0 109 122 A H H ><5S+ 0 0 7 -4,-2.8 3,-1.3 1,-0.2 -1,-0.2 0.852 105.4 61.0 -61.7 -32.9 5.4 9.1 26.7 110 123 A G H 3<5S+ 0 0 58 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.828 107.7 42.9 -64.6 -31.4 3.7 12.3 25.7 111 124 A I T <<5S- 0 0 54 -4,-1.3 -1,-0.3 -3,-0.7 -2,-0.2 0.260 123.9-104.4 -98.1 13.0 1.3 10.4 23.5 112 125 A G T < 5S+ 0 0 1 -3,-1.3 30,-2.8 1,-0.2 31,-1.3 0.684 77.8 129.9 82.5 19.3 0.8 7.7 26.1 113 126 A I E < -I 141 0D 0 -5,-2.7 2,-0.4 28,-0.2 -1,-0.2 -0.892 38.6-163.3-110.2 134.5 3.0 5.0 24.5 114 127 A T E -I 140 0D 1 26,-2.6 26,-1.9 -2,-0.4 60,-0.1 -0.962 10.5-155.7-113.7 137.7 5.8 3.0 26.2 115 128 A H - 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0 0 148 -7,-2.9 24,-0.3 -2,-0.3 2,-0.2 -0.959 17.4-127.8-108.7 132.7 -2.8 2.6 33.4 150 163 A L - 0 0 74 -2,-0.5 2,-0.2 22,-0.1 22,-0.2 -0.492 23.4-128.4 -74.0 144.4 -0.3 0.6 35.5 151 164 A L B +K 171 0F 14 20,-2.6 20,-2.0 -2,-0.2 -1,-0.1 -0.588 32.1 166.9 -90.1 156.3 1.6 -2.2 33.7 152 165 A N + 0 0 105 18,-0.2 2,-0.3 -2,-0.2 -1,-0.1 0.433 41.9 108.4-138.3 -15.2 1.9 -5.8 34.8 153 166 A K - 0 0 97 1,-0.1 2,-0.7 0, 0.0 -2,-0.0 -0.504 64.5-134.2 -70.4 128.2 3.3 -7.7 31.9 154 167 A M + 0 0 119 -2,-0.3 2,-0.3 12,-0.0 -1,-0.1 -0.757 51.1 129.9 -81.3 116.4 6.9 -8.9 32.3 155 168 A C + 0 0 22 -2,-0.7 2,-0.3 -39,-0.1 -39,-0.0 -0.958 18.0 73.9-158.7 173.8 8.8 -8.1 29.1 156 169 A G S S- 0 0 30 -2,-0.3 2,-0.4 -39,-0.1 -39,-0.1 -0.895 85.5 -53.3 116.0-152.2 11.9 -6.4 27.8 157 170 A T >> - 0 0 33 -2,-0.3 3,-2.5 -39,-0.1 4,-1.0 -0.989 47.8-126.9-137.4 122.4 15.5 -7.6 27.9 158 171 A L G >4 S+ 0 0 82 -2,-0.4 3,-0.8 1,-0.3 -1,-0.1 0.754 104.0 49.7 -49.7 -47.0 16.9 -8.6 31.2 159 172 A P G 34 S+ 0 0 31 0, 0.0 -1,-0.3 0, 0.0 36,-0.2 0.759 120.4 40.2 -63.3 -20.0 20.1 -6.5 31.4 160 173 A Y G <4 S+ 0 0 21 -3,-2.5 -2,-0.2 36,-0.1 23,-0.2 0.526 93.0 106.4-101.2 -11.0 18.1 -3.5 30.5 161 174 A V S << S- 0 0 12 -4,-1.0 -5,-0.1 -3,-0.8 16,-0.1 -0.445 72.0-113.3 -82.1 146.2 14.9 -4.1 32.5 162 175 A A >> - 0 0 0 -2,-0.1 3,-1.2 1,-0.1 4,-0.6 -0.419 22.5-119.4 -77.1 150.5 14.1 -2.2 35.7 163 176 A P H >> S+ 0 0 0 0, 0.0 3,-0.9 0, 0.0 4,-0.9 0.798 107.8 64.7 -61.8 -31.3 14.2 -3.9 39.1 164 177 A E H 3> S+ 0 0 3 1,-0.3 4,-2.5 71,-0.2 3,-0.3 0.807 94.2 60.8 -65.6 -27.4 10.5 -3.2 39.8 165 178 A L H <4 S+ 0 0 7 -3,-1.2 -1,-0.3 1,-0.2 6,-0.0 0.807 107.9 46.1 -66.0 -28.1 9.4 -5.4 36.9 166 179 A L H << S+ 0 0 55 -3,-0.9 -1,-0.2 -4,-0.6 -2,-0.2 0.650 125.0 28.2 -87.2 -17.6 11.2 -8.3 38.7 167 180 A K H < S+ 0 0 74 -4,-0.9 2,-0.3 -3,-0.3 -2,-0.2 0.602 108.2 63.3-122.2 -13.6 9.7 -7.7 42.1 168 181 A R < - 0 0 151 -4,-2.5 -1,-0.1 -5,-0.2 3,-0.1 -0.884 63.2-140.1-120.8 148.5 6.3 -6.0 41.8 169 182 A R S S+ 0 0 199 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.916 92.8 21.2 -69.3 -44.1 3.0 -7.1 40.3 170 183 A E S S+ 0 0 85 -6,-0.0 2,-0.3 -17,-0.0 -18,-0.2 -0.895 70.6 172.4-123.4 157.3 2.3 -3.7 38.9 171 184 A F B -K 151 0F 13 -20,-2.0 -20,-2.6 -2,-0.3 2,-0.2 -0.990 37.9 -94.3-160.0 153.7 4.5 -0.7 38.0 172 185 A H > - 0 0 80 -2,-0.3 4,-0.7 -22,-0.2 -22,-0.1 -0.512 31.5-139.9 -71.0 138.9 4.4 2.7 36.3 173 186 A A H > S+ 0 0 0 -24,-0.3 4,-1.4 -2,-0.2 3,-0.5 0.885 90.1 59.4 -69.0 -41.6 5.5 2.5 32.6 174 187 A E H > S+ 0 0 62 1,-0.2 4,-2.1 2,-0.2 3,-0.2 0.901 100.0 52.3 -65.8 -43.8 7.6 5.7 32.4 175 188 A P H > S+ 0 0 28 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.831 105.5 58.6 -61.1 -27.9 10.3 4.9 35.0 176 189 A V H X S+ 0 0 13 -4,-0.7 4,-2.1 -3,-0.5 -2,-0.2 0.930 107.3 44.9 -65.8 -44.1 10.9 1.6 33.3 177 190 A D H X S+ 0 0 1 -4,-1.4 4,-1.9 2,-0.2 -1,-0.2 0.861 111.3 54.5 -66.6 -35.3 11.8 3.3 30.0 178 191 A V H X S+ 0 0 6 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.932 107.5 50.7 -62.1 -43.8 14.0 5.8 31.9 179 192 A W H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 3,-0.2 0.939 108.6 49.6 -59.0 -50.5 15.9 2.9 33.5 180 193 A S H X S+ 0 0 7 -4,-2.1 4,-2.4 1,-0.3 -1,-0.2 0.866 107.9 54.9 -61.8 -34.7 16.6 1.1 30.2 181 194 A C H X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.2 -1,-0.3 0.883 106.2 53.0 -63.7 -37.1 17.8 4.5 28.8 182 195 A G H X S+ 0 0 0 -4,-1.8 4,-2.4 -3,-0.2 -2,-0.2 0.888 108.1 49.0 -63.3 -39.8 20.2 4.6 31.7 183 196 A I H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.910 110.5 51.6 -66.8 -40.8 21.6 1.1 30.9 184 197 A V H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.922 109.2 50.3 -59.2 -43.2 22.0 2.2 27.3 185 198 A L H X S+ 0 0 0 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.923 109.1 51.1 -62.5 -43.0 23.9 5.3 28.4 186 199 A T H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 5,-0.4 0.942 110.6 49.9 -57.3 -47.5 26.2 3.1 30.6 187 200 A A H X S+ 0 0 5 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.901 109.2 50.9 -57.2 -44.5 26.8 0.8 27.6 188 201 A M H < S+ 0 0 1 -4,-2.5 -99,-1.3 1,-0.2 -1,-0.2 0.836 117.7 39.4 -63.9 -31.9 27.7 3.8 25.4 189 202 A L H < S+ 0 0 16 -4,-1.8 -1,-0.2 -101,-0.3 -2,-0.2 0.647 130.9 22.9 -94.0 -17.1 30.2 5.1 27.9 190 203 A A H < S- 0 0 0 -4,-1.8 -102,-0.3 2,-0.2 -3,-0.2 0.546 88.1-129.8-127.5 -17.5 31.7 1.9 29.1 191 204 A G S < S+ 0 0 13 -4,-2.4 -105,-2.7 -5,-0.4 2,-0.3 0.762 80.9 82.5 66.5 22.6 31.2 -0.7 26.4 192 205 A E S S- 0 0 63 -6,-0.4 -1,-0.2 -107,-0.2 -2,-0.2 -0.986 79.4-116.7-150.3 154.2 29.8 -3.1 28.9 193 206 A L - 0 0 63 -2,-0.3 3,-0.1 1,-0.1 -33,-0.1 -0.726 23.9-135.0 -88.9 141.4 26.5 -3.9 30.7 194 207 A P S S- 0 0 7 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.765 75.4 -1.8 -72.4 -28.5 26.6 -3.4 34.5 195 208 A W - 0 0 8 -36,-0.2 7,-0.0 1,-0.1 -3,-0.0 -0.995 58.9-117.9-159.3 157.0 24.7 -6.6 35.4 196 209 A D S S- 0 0 124 1,-0.3 -36,-0.1 -2,-0.3 -1,-0.1 0.871 101.5 -21.0 -61.9 -38.1 22.9 -9.7 34.1 197 210 A Q - 0 0 65 2,-0.1 2,-2.1 -38,-0.1 -1,-0.3 -0.939 68.5-103.0-170.6 151.0 19.8 -8.4 35.9 198 211 A P S S+ 0 0 1 0, 0.0 2,-0.3 0, 0.0 -32,-0.1 -0.422 71.2 133.1 -82.7 67.0 18.9 -5.9 38.7 199 212 A S > - 0 0 19 -2,-2.1 3,-1.8 1,-0.1 6,-0.2 -0.811 70.0-116.9-117.4 156.6 18.1 -8.5 41.3 200 213 A D T 3 S+ 0 0 108 -2,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.796 117.1 56.3 -56.8 -29.8 19.1 -9.0 45.0 201 214 A S T 3 S+ 0 0 114 4,-0.0 2,-0.7 5,-0.0 -1,-0.3 0.521 85.4 95.4 -83.5 -6.0 20.9 -12.1 43.9 202 215 A C X> - 0 0 11 -3,-1.8 4,-2.1 1,-0.2 3,-0.6 -0.785 61.7-158.2 -93.5 113.8 23.0 -10.3 41.4 203 216 A Q H 3> S+ 0 0 107 -2,-0.7 4,-2.5 1,-0.3 5,-0.2 0.875 90.5 54.3 -58.4 -42.4 26.4 -9.4 42.9 204 217 A E H 3> S+ 0 0 95 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.828 110.0 47.7 -64.5 -31.8 27.1 -6.6 40.4 205 218 A Y H <> S+ 0 0 0 -3,-0.6 4,-2.1 -8,-0.2 -1,-0.2 0.877 109.8 52.1 -76.3 -37.8 23.8 -5.0 41.2 206 219 A S H X S+ 0 0 28 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.903 107.1 54.0 -60.9 -41.4 24.4 -5.2 44.9 207 220 A D H <>S+ 0 0 24 -4,-2.5 5,-2.4 1,-0.2 -1,-0.2 0.886 107.8 50.2 -60.5 -40.0 27.8 -3.6 44.4 208 221 A W H ><5S+ 0 0 10 -4,-1.3 3,-2.0 1,-0.2 -1,-0.2 0.913 108.2 50.6 -65.5 -44.3 26.1 -0.7 42.6 209 222 A K H 3<5S+ 0 0 71 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.795 108.3 54.8 -65.7 -25.2 23.6 -0.2 45.4 210 223 A E T 3<5S- 0 0 118 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.306 115.3-122.3 -87.1 6.9 26.6 -0.2 47.7 211 224 A K T < 5 + 0 0 139 -3,-2.0 2,-2.0 1,-0.2 -3,-0.2 0.776 54.2 158.2 60.5 30.9 28.1 2.6 45.6 212 225 A K > < + 0 0 57 -5,-2.4 3,-1.2 1,-0.2 -1,-0.2 -0.496 6.9 155.5 -82.5 69.6 31.3 0.7 44.9 213 226 A T T 3 + 0 0 41 -2,-2.0 -1,-0.2 1,-0.3 -5,-0.1 0.319 53.7 82.8 -87.6 8.4 31.9 2.8 41.8 214 227 A Y T 3 S+ 0 0 146 -3,-0.1 -1,-0.3 4,-0.1 2,-0.2 0.486 85.3 80.3 -80.5 -5.8 35.7 2.2 41.9 215 228 A L S <> S- 0 0 54 -3,-1.2 4,-1.6 1,-0.1 3,-0.2 -0.598 90.7 -58.2 -94.9 160.3 34.6 -1.0 40.0 216 229 A N T 4 S+ 0 0 74 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.488 113.0 22.2 -72.4 151.3 33.8 -1.4 36.3 217 230 A P T >4 S+ 0 0 3 0, 0.0 3,-1.9 0, 0.0 4,-0.3 -0.993 125.1 52.8 -78.8 -11.3 31.9 -0.3 34.4 218 231 A W G >4 S+ 0 0 7 1,-0.3 3,-1.4 -3,-0.2 -2,-0.2 0.764 100.4 59.8 -62.0 -32.0 31.5 2.8 36.7 219 232 A K G 3< S+ 0 0 129 -4,-1.6 -1,-0.3 1,-0.3 -3,-0.2 0.676 100.1 58.4 -74.9 -13.0 35.2 3.6 37.0 220 233 A K G < S+ 0 0 66 -3,-1.9 2,-0.5 -5,-0.2 -1,-0.3 0.547 93.9 85.6 -83.4 -9.6 35.4 4.0 33.2 221 234 A I S < S- 0 0 12 -3,-1.4 -31,-0.1 -4,-0.3 -35,-0.0 -0.811 84.1-117.0-104.6 129.4 32.8 6.7 33.4 222 235 A D > - 0 0 72 -2,-0.5 4,-2.5 1,-0.1 5,-0.2 -0.214 29.8-111.4 -60.5 153.5 33.5 10.4 34.1 223 236 A S H > S+ 0 0 81 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.799 112.3 58.2 -59.8 -33.2 32.1 11.8 37.3 224 237 A A H > S+ 0 0 1 2,-0.2 4,-1.3 1,-0.2 27,-0.4 0.986 114.0 34.1 -64.7 -59.2 29.6 14.1 35.5 225 238 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 -2,-0.2 0.857 115.7 59.8 -63.3 -30.9 27.8 11.4 33.5 226 239 A L H X S+ 0 0 19 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.902 100.5 54.6 -60.7 -41.4 28.3 9.0 36.5 227 240 A A H X S+ 0 0 41 -4,-2.3 4,-0.7 1,-0.2 -1,-0.2 0.860 107.6 50.1 -61.6 -35.9 26.3 11.4 38.7 228 241 A L H >X S+ 0 0 0 -4,-1.3 4,-1.6 1,-0.2 3,-1.1 0.927 108.9 51.7 -66.8 -43.3 23.4 11.3 36.2 229 242 A L H 3X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.3 -2,-0.2 0.849 102.5 59.7 -62.9 -34.1 23.5 7.5 36.2 230 243 A H H 3< S+ 0 0 72 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.749 109.8 44.2 -62.9 -23.9 23.4 7.6 40.0 231 244 A K H << S+ 0 0 82 -3,-1.1 10,-2.2 -4,-0.7 3,-0.3 0.732 118.1 42.6 -92.4 -26.1 20.0 9.4 39.6 232 245 A I H < S+ 0 0 0 -4,-1.6 2,-1.7 1,-0.2 -2,-0.2 0.896 106.0 57.9 -84.2 -46.5 18.7 7.1 36.9 233 246 A L S < S+ 0 0 5 -4,-2.9 2,-0.5 -5,-0.2 -1,-0.2 -0.306 74.3 141.8 -88.8 55.2 19.6 3.7 38.1 234 247 A V - 0 0 41 -2,-1.7 6,-0.2 -3,-0.3 5,-0.1 -0.844 49.8-141.2 -99.2 128.7 17.7 4.1 41.4 235 248 A E S S+ 0 0 64 -2,-0.5 -71,-0.2 4,-0.1 -1,-0.1 0.916 86.4 71.0 -60.4 -48.8 16.0 1.0 42.6 236 249 A N S >> S- 0 0 83 1,-0.2 3,-1.3 -73,-0.1 4,-1.2 -0.585 72.1-156.1 -72.2 112.2 12.8 2.7 43.9 237 250 A P T 34 S+ 0 0 28 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.755 91.7 57.8 -64.5 -23.7 11.0 3.8 40.8 238 251 A S T 34 S+ 0 0 103 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.719 111.3 42.1 -78.2 -20.6 9.1 6.5 42.7 239 252 A A T <4 S+ 0 0 64 -3,-1.3 -1,-0.2 -5,-0.1 3,-0.1 0.591 91.4 112.4 -96.5 -14.5 12.4 8.0 43.7 240 253 A R S < S- 0 0 11 -4,-1.2 -8,-0.2 -6,-0.2 -9,-0.1 -0.245 80.2 -96.1 -62.3 145.1 14.0 7.6 40.3 241 254 A I - 0 0 20 -10,-2.2 2,-0.2 -13,-0.1 -1,-0.1 -0.324 38.1-137.9 -62.3 140.5 14.8 10.8 38.3 242 255 A T > - 0 0 73 -3,-0.1 4,-2.1 1,-0.1 3,-0.3 -0.520 24.2-106.2 -92.6 168.3 12.1 11.8 35.8 243 256 A I H > S+ 0 0 14 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.894 118.0 59.5 -67.1 -39.2 12.9 13.0 32.3 244 257 A P H 4 S+ 0 0 78 0, 0.0 -1,-0.2 0, 0.0 4,-0.1 0.892 112.4 42.2 -53.5 -36.1 12.0 16.7 33.1 245 258 A D H >4 S+ 0 0 81 -3,-0.3 3,-1.2 2,-0.2 4,-0.3 0.800 106.1 60.2 -82.8 -29.2 14.8 16.5 35.7 246 259 A I H >< S+ 0 0 0 -4,-2.1 3,-1.7 1,-0.2 6,-0.2 0.910 100.5 58.8 -57.8 -37.6 17.2 14.6 33.5 247 260 A K T 3< S+ 0 0 95 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.642 104.5 50.5 -67.4 -12.0 16.9 17.7 31.3 248 261 A K T < S+ 0 0 154 -3,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.413 85.7 120.4-101.9 -0.5 18.2 19.7 34.2 249 262 A D <> - 0 0 4 -3,-1.7 4,-1.4 -4,-0.3 5,-0.1 -0.306 68.0-126.4 -72.4 148.6 21.2 17.5 34.9 250 263 A R T 4 S+ 0 0 158 1,-0.2 4,-0.3 2,-0.2 3,-0.3 0.927 107.9 41.3 -63.4 -48.6 24.7 18.9 34.7 251 264 A W T >4 S+ 0 0 0 -27,-0.4 3,-1.6 1,-0.2 -1,-0.2 0.915 109.1 59.6 -67.5 -40.9 26.2 16.4 32.3 252 265 A Y T 34 S+ 0 0 24 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.858 114.3 38.2 -52.6 -34.8 23.0 16.4 30.1 253 266 A N T 3< S+ 0 0 99 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.355 88.2 120.1-101.0 5.1 23.6 20.2 29.6 254 267 A K < - 0 0 74 -3,-1.6 2,-0.4 -4,-0.3 -3,-0.0 -0.546 68.1-122.1 -76.9 124.5 27.4 20.1 29.4 255 268 A P + 0 0 124 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.534 57.5 137.0 -65.1 124.2 28.8 21.5 26.1 256 269 A L + 0 0 54 -2,-0.4 2,-0.5 1,-0.2 -163,-0.1 0.588 45.4 61.7-135.1 -39.8 30.9 18.6 24.6 257 270 A K - 0 0 92 -165,-0.2 -1,-0.2 -166,-0.1 2,-0.0 -0.874 64.1-137.2-117.1 127.9 30.3 18.1 20.9 258 271 A K 0 0 185 -2,-0.5 -2,-0.0 1,-0.1 -1,-0.0 -0.335 360.0 360.0 -67.5 157.0 31.0 20.4 18.0 259 272 A G 0 0 149 -2,-0.0 -1,-0.1 0, 0.0 0, 0.0 -0.148 360.0 360.0 -71.0 360.0 28.3 20.5 15.3