==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 21-JUN-10 3NLB . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.J.MASSEY,J.BORGOGNONI,C.BENTLEY,N.FOLOPPE,A.FIUMANA,L.WALM . 261 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12954.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 66.7 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 . 48 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 . 3 1.1 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 . 21 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 25.7 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 0 1 1 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 2 1 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 0 118 0, 0.0 25,-0.1 0, 0.0 22,-0.1 0.000 360.0 360.0 360.0 -7.7 13.7 1.5 38.5 2 7 A E + 0 0 126 23,-0.0 2,-0.4 24,-0.0 21,-0.1 0.039 360.0 103.7-159.7 43.7 14.4 -0.4 35.3 3 8 A D - 0 0 88 19,-0.0 21,-1.3 2,-0.0 2,-0.4 -0.998 54.9-147.2-122.0 139.7 13.4 -4.1 35.3 4 9 A W E -A 23 0A 27 -2,-0.4 2,-0.4 19,-0.2 19,-0.2 -0.824 8.6-139.7-115.6 127.9 10.3 -4.9 33.3 5 10 A D E -A 22 0A 102 17,-2.1 17,-2.5 -2,-0.4 2,-1.1 -0.779 26.6-126.5 -82.0 133.0 7.6 -7.5 33.8 6 11 A L E -A 21 0A 85 -2,-0.4 15,-0.2 15,-0.2 3,-0.1 -0.716 34.1-179.3 -80.5 99.1 6.5 -9.0 30.5 7 12 A V E - 0 0 82 13,-2.0 2,-0.3 -2,-1.1 -1,-0.2 0.739 53.6 -14.3 -83.9 -29.8 2.8 -8.4 30.8 8 13 A Q E -A 20 0A 103 12,-1.1 12,-3.1 0, 0.0 2,-0.3 -0.914 65.0-103.1-170.9 151.1 1.4 -9.8 27.6 9 14 A T E -A 19 0A 76 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.584 25.0-173.2 -77.2 132.5 2.4 -11.1 24.2 10 15 A L E - 0 0 68 8,-3.4 2,-0.3 1,-0.4 9,-0.2 0.709 49.4 -89.3 -99.1 -22.7 1.6 -8.7 21.3 11 16 A G E -A 18 0A 31 7,-1.1 7,-2.8 2,-0.0 2,-0.4 -0.924 53.6 -50.9 144.1-167.3 2.5 -10.9 18.3 12 17 A E E -A 17 0A 173 -2,-0.3 5,-0.3 5,-0.3 4,-0.1 -0.891 36.6-153.2-107.9 138.8 5.5 -11.8 16.1 13 18 A G - 0 0 17 3,-3.0 3,-0.1 -2,-0.4 113,-0.0 -0.306 50.3 -85.4 -83.9-179.7 8.0 -9.4 14.3 14 19 A A S S+ 0 0 52 1,-0.2 2,-0.4 -2,-0.1 -1,-0.0 0.936 128.3 23.5 -51.0 -48.7 9.9 -10.5 11.2 15 20 A Y S S- 0 0 97 27,-0.1 -1,-0.2 28,-0.0 -2,-0.2 -0.978 127.6 -12.8-114.8 132.7 12.3 -12.0 13.7 16 21 A G S S- 0 0 28 -2,-0.4 -3,-3.0 -3,-0.1 2,-0.3 0.183 81.0 -70.3 72.6 173.0 11.1 -12.9 17.2 17 22 A E E -AB 12 34A 73 17,-1.8 17,-3.2 -5,-0.3 2,-0.4 -0.832 37.1-134.1-110.3 145.3 8.0 -12.1 19.3 18 23 A V E -AB 11 33A 27 -7,-2.8 -8,-3.4 -2,-0.3 -7,-1.1 -0.809 20.6-171.8-104.2 134.8 7.0 -8.8 20.8 19 24 A Q E -AB 9 32A 19 13,-3.0 13,-3.2 -2,-0.4 2,-0.6 -0.917 28.3-120.6-120.7 146.4 5.8 -8.4 24.4 20 25 A L E -AB 8 31A 16 -12,-3.1 -13,-2.0 -2,-0.3 -12,-1.1 -0.796 36.3-166.3 -77.0 123.5 4.3 -5.5 26.3 21 26 A A E -AB 6 30A 0 9,-3.0 9,-2.1 -2,-0.6 2,-0.4 -0.959 5.2-159.9-116.9 134.7 6.7 -4.8 29.2 22 27 A V E -AB 5 29A 25 -17,-2.5 -17,-2.1 -2,-0.4 2,-0.7 -0.954 22.6-121.3-117.4 129.3 5.8 -2.6 32.2 23 28 A N E > -A 4 0A 2 5,-3.3 4,-3.1 -2,-0.4 -19,-0.2 -0.577 17.9-147.7 -71.1 111.8 8.3 -1.0 34.5 24 29 A R T 4 S+ 0 0 167 -21,-1.3 -1,-0.2 -2,-0.7 -20,-0.1 0.815 94.1 32.2 -41.3 -45.8 7.4 -2.3 38.0 25 30 A V T 4 S+ 0 0 86 -22,-0.3 -1,-0.2 1,-0.1 -2,-0.1 0.950 131.2 27.0 -81.5 -60.9 8.6 1.0 39.7 26 31 A T T 4 S- 0 0 70 -25,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.705 90.7-132.9 -85.9 -20.9 7.8 3.8 37.2 27 32 A E < + 0 0 140 -4,-3.1 -3,-0.1 1,-0.3 -1,-0.0 0.397 50.9 154.8 77.1 0.9 4.9 2.1 35.4 28 33 A E - 0 0 100 -5,-0.1 -5,-3.3 -6,-0.1 2,-0.4 -0.319 34.0-141.3 -58.8 138.2 6.5 3.0 32.0 29 34 A A E +B 22 0A 37 -7,-0.2 48,-0.5 -3,-0.1 2,-0.3 -0.882 27.7 160.5-107.4 135.9 5.4 0.8 29.1 30 35 A V E -B 21 0A 3 -9,-2.1 -9,-3.0 -2,-0.4 2,-0.5 -0.920 38.6-112.0-138.2 165.1 7.7 -0.4 26.2 31 36 A A E -BC 20 75A 7 44,-3.5 44,-3.6 -2,-0.3 2,-0.5 -0.895 26.3-156.4-100.3 134.9 7.6 -3.2 23.7 32 37 A V E -BC 19 74A 1 -13,-3.2 -13,-3.0 -2,-0.5 2,-0.5 -0.952 1.7-156.7-113.2 119.5 10.2 -5.9 24.1 33 38 A K E -BC 18 73A 4 40,-2.8 40,-1.9 -2,-0.5 2,-0.6 -0.895 8.7-155.3-101.7 129.2 11.0 -7.9 21.0 34 39 A I E -BC 17 72A 35 -17,-3.2 -17,-1.8 -2,-0.5 2,-0.6 -0.907 10.6-173.5-117.2 110.1 12.4 -11.3 21.9 35 40 A V E - C 0 71A 6 36,-2.4 36,-1.9 -2,-0.6 2,-1.1 -0.899 15.8-151.7-117.5 110.3 14.7 -13.0 19.3 36 41 A D E - C 0 70A 80 -2,-0.6 34,-0.2 34,-0.2 -20,-0.1 -0.682 8.1-172.6 -82.5 98.5 16.0 -16.6 19.7 37 42 A M S S+ 0 0 84 32,-2.4 -1,-0.2 -2,-1.1 33,-0.1 0.711 87.7 30.8 -63.5 -20.0 19.3 -16.5 17.8 38 43 A K 0 0 63 31,-0.5 -2,-0.1 -3,-0.1 32,-0.0 0.747 360.0 360.0 -95.6 -96.2 19.2 -20.3 18.5 39 44 A R 0 0 113 0, 0.0 -3,-0.1 0, 0.0 0, 0.0 0.545 360.0 360.0 -75.0 360.0 15.7 -22.0 18.7 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 50 A E > 0 0 167 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -58.4 23.6 -11.4 12.4 42 51 A N H > + 0 0 30 2,-0.2 4,-1.2 1,-0.2 -27,-0.1 0.778 360.0 45.6 -72.0 -27.6 20.4 -10.7 10.4 43 52 A I H > S+ 0 0 12 2,-0.2 4,-1.9 1,-0.1 5,-0.2 0.775 104.7 60.5 -77.3 -35.2 19.3 -9.5 13.9 44 53 A K H > S+ 0 0 118 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.908 104.5 50.2 -60.3 -43.5 22.5 -7.6 14.4 45 54 A K H X S+ 0 0 78 -4,-1.5 4,-3.8 2,-0.2 5,-0.3 0.930 105.8 55.0 -60.2 -48.9 21.6 -5.5 11.3 46 55 A E H X S+ 0 0 2 -4,-1.2 4,-2.5 2,-0.2 -1,-0.2 0.907 111.8 44.8 -48.2 -43.9 18.1 -4.8 12.7 47 56 A I H X S+ 0 0 7 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.959 114.0 49.6 -69.4 -47.8 19.8 -3.4 15.8 48 57 A C H X S+ 0 0 78 -4,-2.7 4,-0.6 1,-0.2 -2,-0.2 0.915 112.8 45.8 -52.5 -53.7 22.3 -1.4 13.8 49 58 A I H >X S+ 0 0 4 -4,-3.8 3,-1.6 1,-0.2 4,-0.6 0.937 109.3 56.0 -59.6 -44.5 19.6 0.0 11.6 50 59 A N H >< S+ 0 0 6 -4,-2.5 3,-0.6 -5,-0.3 11,-0.3 0.777 100.4 59.8 -57.6 -34.1 17.4 0.9 14.6 51 60 A K H 3< S+ 0 0 123 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.693 101.5 53.7 -69.0 -20.3 20.3 2.9 16.1 52 61 A M H << S+ 0 0 87 -3,-1.6 2,-0.3 -4,-0.6 -1,-0.2 0.721 93.0 96.4 -80.4 -18.8 20.4 5.2 13.1 53 62 A L << + 0 0 19 -3,-0.6 8,-0.4 -4,-0.6 2,-0.2 -0.533 31.5 150.2 -89.2 133.5 16.6 6.0 13.4 54 63 A N + 0 0 119 -2,-0.3 2,-0.3 6,-0.1 5,-0.1 -0.666 26.2 122.2-152.6 97.4 15.0 9.0 15.0 55 64 A H > - 0 0 38 3,-0.4 3,-1.9 -2,-0.2 53,-0.0 -0.983 63.5-120.0-155.8 148.5 11.7 10.3 13.6 56 65 A E T 3 S+ 0 0 134 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.633 115.8 49.7 -65.8 -17.4 8.1 10.9 14.9 57 66 A N T 3 S+ 0 0 8 79,-0.1 80,-2.6 50,-0.1 2,-0.4 0.106 99.3 81.4-107.4 24.6 6.7 8.3 12.3 58 67 A V B < S-e 137 0B 2 -3,-1.9 -3,-0.4 78,-0.3 80,-0.2 -0.999 91.9-106.1-130.4 133.5 9.3 5.6 13.2 59 68 A V - 0 0 5 78,-2.8 -6,-0.1 -2,-0.4 -2,-0.1 -0.352 46.3-116.5 -61.4 122.6 9.0 3.2 16.1 60 69 A K - 0 0 67 -2,-0.1 16,-2.7 -4,-0.1 2,-0.5 -0.355 19.3-144.4 -66.4 139.9 11.6 4.5 18.7 61 70 A F E +D 75 0A 35 -8,-0.4 14,-0.2 -11,-0.3 3,-0.1 -0.941 19.8 176.3-103.6 125.4 14.5 2.2 19.6 62 71 A Y E - 0 0 115 12,-3.2 2,-0.3 -2,-0.5 13,-0.2 0.700 54.2 -65.5-101.4 -24.1 15.5 2.5 23.3 63 72 A G E -D 74 0A 19 11,-1.1 11,-3.3 2,-0.0 -1,-0.4 -0.897 39.4-111.4 153.1 169.3 18.2 -0.1 23.5 64 73 A H E -D 73 0A 64 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.966 16.8-170.8-134.1 148.2 19.1 -3.8 23.3 65 74 A R E -D 72 0A 104 7,-1.6 7,-1.8 -2,-0.3 2,-0.4 -0.971 11.6-151.2-141.0 126.7 20.3 -6.4 26.0 66 75 A R E +D 71 0A 140 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.828 14.0 177.9 -99.7 136.7 21.5 -9.9 25.2 67 76 A E - 0 0 116 3,-2.7 2,-0.5 -2,-0.4 3,-0.4 -0.729 65.8 -48.1-141.3 85.2 21.1 -12.7 27.7 68 77 A G S S- 0 0 57 -2,-0.3 -2,-0.0 1,-0.2 0, 0.0 -0.798 123.5 -19.8 90.6-127.9 22.4 -16.1 26.4 69 78 A N S S+ 0 0 87 -2,-0.5 -32,-2.4 -3,-0.1 2,-0.7 0.163 119.3 104.3 -90.0 13.8 21.1 -16.8 22.9 70 79 A I E -C 36 0A 50 -3,-0.4 -3,-2.7 -34,-0.2 2,-0.5 -0.873 52.1-168.1-112.8 105.1 18.3 -14.2 23.6 71 80 A Q E -CD 35 66A 4 -36,-1.9 -36,-2.4 -2,-0.7 2,-0.4 -0.772 7.3-162.3 -82.7 129.5 18.5 -10.7 22.1 72 81 A Y E -CD 34 65A 49 -7,-1.8 -7,-1.6 -2,-0.5 2,-0.5 -0.945 2.3-164.7-108.8 136.9 16.0 -8.2 23.5 73 82 A L E -CD 33 64A 0 -40,-1.9 -40,-2.8 -2,-0.4 2,-0.6 -0.992 12.6-145.5-118.4 132.6 15.2 -5.1 21.6 74 83 A F E +CD 32 63A 22 -11,-3.3 -12,-3.2 -2,-0.5 -11,-1.1 -0.903 29.6 173.8-104.2 116.6 13.5 -2.4 23.6 75 84 A L E -CD 31 61A 14 -44,-3.6 -44,-3.5 -2,-0.6 -14,-0.2 -0.824 39.2 -82.3-129.7 155.7 11.1 -0.5 21.4 76 85 A E - 0 0 22 -16,-2.7 2,-0.5 -2,-0.3 -46,-0.2 -0.311 44.1-132.3 -52.1 129.7 8.4 2.2 21.6 77 86 A Y - 0 0 63 -48,-0.5 2,-0.6 -56,-0.1 -48,-0.1 -0.788 15.3-158.5 -85.1 133.4 5.1 0.6 22.7 78 87 A C > - 0 0 10 -2,-0.5 3,-1.2 1,-0.1 51,-0.2 -0.951 4.5-168.5-117.9 110.1 2.2 1.8 20.4 79 88 A S T 3 S+ 0 0 58 -2,-0.6 51,-0.2 1,-0.3 -1,-0.1 0.590 78.8 69.6 -85.2 -10.0 -0.9 1.3 22.4 80 89 A G T 3 S- 0 0 20 49,-2.3 -1,-0.3 1,-0.2 50,-0.2 0.520 94.6-147.2 -77.4 -10.8 -3.2 1.9 19.4 81 90 A G E < -F 129 0B 31 -3,-1.2 48,-2.6 48,-0.6 -1,-0.2 -0.293 41.0 -16.3 74.0-158.0 -2.1 -1.4 17.8 82 91 A E E > -F 128 0B 60 46,-0.2 3,-1.2 1,-0.1 4,-0.3 -0.537 47.8-133.0 -88.4 146.4 -1.7 -2.2 14.1 83 92 A L G > S+ 0 0 0 44,-3.2 3,-2.0 41,-0.9 4,-0.4 0.803 105.3 75.3 -62.8 -27.0 -3.2 -0.1 11.2 84 93 A F G > S+ 0 0 92 40,-1.5 3,-1.3 43,-0.4 -1,-0.3 0.886 89.7 54.5 -51.5 -41.3 -4.3 -3.5 10.0 85 94 A D G < S+ 0 0 118 -3,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.522 101.1 59.0 -77.5 -4.9 -7.0 -3.6 12.7 86 95 A R G < S+ 0 0 82 -3,-2.0 2,-0.8 -4,-0.3 -1,-0.3 0.318 84.2 93.3 -95.1 -3.6 -8.5 -0.2 11.6 87 96 A I S < S- 0 0 25 -3,-1.3 6,-0.2 -4,-0.4 105,-0.1 -0.863 72.0-144.6 -95.1 112.1 -9.2 -1.5 8.1 88 97 A E B >> -H 92 0C 86 4,-2.7 3,-2.8 -2,-0.8 4,-2.6 -0.599 29.1-108.1 -72.9 121.6 -12.7 -2.8 7.9 89 98 A P T 34 S+ 0 0 104 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.214 100.5 1.0 -56.1 139.0 -12.9 -5.8 5.5 90 99 A D T 34 S+ 0 0 103 105,-2.6 105,-0.2 1,-0.2 106,-0.1 0.280 134.2 60.1 68.2 -7.1 -14.6 -5.0 2.3 91 100 A I T <4 S- 0 0 114 -3,-2.8 2,-0.6 104,-0.2 104,-0.3 0.771 76.1-159.5-119.7 -49.6 -15.0 -1.4 3.5 92 101 A G B < -H 88 0C 1 -4,-2.6 -4,-2.7 102,-0.3 101,-0.3 -0.876 39.1 -75.9 102.0-130.1 -11.7 0.3 4.3 93 102 A M - 0 0 25 99,-0.9 5,-0.1 -2,-0.6 -6,-0.1 -0.954 63.0 -56.9-162.0 172.1 -12.0 3.4 6.6 94 103 A P >> - 0 0 78 0, 0.0 4,-2.2 0, 0.0 3,-0.6 -0.350 51.8-122.6 -62.9 138.6 -13.2 7.0 6.2 95 104 A E H 3> S+ 0 0 45 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.771 110.3 56.0 -49.9 -36.1 -11.2 8.7 3.4 96 105 A P H 3> S+ 0 0 38 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.876 109.0 47.1 -68.9 -37.1 -10.0 11.5 5.8 97 106 A D H <> S+ 0 0 51 -3,-0.6 4,-2.4 2,-0.2 5,-0.2 0.914 111.6 50.1 -63.2 -47.1 -8.5 8.9 8.2 98 107 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.876 111.2 51.1 -58.3 -42.9 -6.9 7.0 5.3 99 108 A Q H X S+ 0 0 12 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.911 109.2 47.4 -61.1 -47.4 -5.4 10.4 4.1 100 109 A R H X S+ 0 0 52 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.930 114.1 48.2 -61.3 -48.2 -3.9 11.4 7.5 101 110 A F H X S+ 0 0 7 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.902 111.6 50.6 -54.4 -43.8 -2.4 7.9 7.9 102 111 A F H X S+ 0 0 0 -4,-2.3 4,-2.6 -5,-0.2 -2,-0.2 0.870 109.3 50.4 -62.5 -40.8 -1.0 8.1 4.3 103 112 A H H X S+ 0 0 57 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.912 112.3 47.1 -61.2 -44.9 0.6 11.5 5.0 104 113 A Q H X S+ 0 0 28 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.887 111.0 52.5 -67.5 -38.0 2.2 10.1 8.1 105 114 A L H X S+ 0 0 1 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.941 109.5 48.6 -56.3 -47.9 3.4 7.0 6.2 106 115 A M H X S+ 0 0 0 -4,-2.6 4,-3.2 1,-0.2 5,-0.3 0.891 107.8 54.9 -67.5 -39.9 5.0 9.2 3.5 107 116 A A H X S+ 0 0 30 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.948 111.9 44.0 -57.0 -43.5 6.7 11.3 6.2 108 117 A G H X S+ 0 0 0 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.912 114.8 48.4 -70.2 -41.2 8.3 8.2 7.7 109 118 A V H X S+ 0 0 0 -4,-2.7 4,-3.1 2,-0.2 5,-0.3 0.902 109.5 51.8 -65.6 -41.3 9.2 6.8 4.3 110 119 A V H X S+ 0 0 62 -4,-3.2 4,-2.3 1,-0.2 -1,-0.2 0.909 111.3 51.4 -56.8 -45.8 10.8 10.1 3.1 111 120 A Y H X S+ 0 0 52 -4,-2.1 4,-1.3 -5,-0.3 -2,-0.2 0.938 111.6 43.9 -57.6 -51.4 12.8 10.0 6.3 112 121 A L H ><>S+ 0 0 0 -4,-2.3 5,-2.8 1,-0.2 3,-0.8 0.937 115.3 47.9 -56.6 -51.6 14.1 6.4 5.8 113 122 A H H ><5S+ 0 0 6 -4,-3.1 3,-1.2 1,-0.3 -1,-0.2 0.866 106.1 58.4 -68.4 -30.7 14.9 7.0 2.3 114 123 A G H 3<5S+ 0 0 58 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.790 109.3 45.3 -67.0 -25.2 16.7 10.3 3.1 115 124 A I T <<5S- 0 0 58 -4,-1.3 -1,-0.3 -3,-0.8 -2,-0.2 0.315 123.4-107.8 -98.5 6.2 19.0 8.3 5.4 116 125 A G T < 5S+ 0 0 0 -3,-1.2 30,-2.9 1,-0.3 31,-1.1 0.642 75.5 133.5 86.8 16.5 19.5 5.7 2.8 117 126 A I E < -I 145 0D 0 -5,-2.8 2,-0.4 28,-0.2 -1,-0.3 -0.849 39.1-160.5-101.9 133.0 17.4 3.0 4.5 118 127 A T E -I 144 0D 1 26,-3.1 26,-2.3 -2,-0.4 60,-0.1 -0.948 6.3-158.3-108.4 136.1 14.7 0.9 2.7 119 128 A H - 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0 0 0 -2,-0.2 3,-1.2 1,-0.1 4,-0.6 -0.481 23.6-120.5 -74.9 148.2 6.4 -4.4 -6.6 167 176 A P H >> S+ 0 0 0 0, 0.0 4,-1.0 0, 0.0 3,-0.7 0.784 108.0 62.9 -63.0 -27.2 6.3 -6.4 -10.0 168 177 A E H 3> S+ 0 0 5 1,-0.3 4,-2.1 71,-0.2 6,-0.1 0.790 93.5 63.2 -68.3 -29.0 10.1 -5.6 -10.8 169 178 A L H <4 S+ 0 0 10 -3,-1.2 -1,-0.3 1,-0.2 6,-0.0 0.825 109.2 40.0 -68.7 -26.0 11.1 -7.5 -7.8 170 179 A L H << S+ 0 0 56 -3,-0.7 -1,-0.2 -4,-0.6 -2,-0.2 0.638 125.5 38.5 -83.3 -20.0 9.6 -10.6 -9.4 171 180 A K H < S+ 0 0 105 -4,-1.0 2,-0.4 1,-0.0 -2,-0.2 0.492 104.3 61.7-114.2 -7.0 10.9 -9.7 -12.8 172 181 A R < - 0 0 110 -4,-2.1 3,-0.1 1,-0.1 -1,-0.0 -0.959 62.8-139.7-131.6 144.6 14.4 -8.2 -12.6 173 182 A R S S+ 0 0 204 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.784 97.6 14.6 -65.9 -37.6 17.8 -9.5 -11.3 174 183 A E S S+ 0 0 83 -6,-0.1 2,-0.3 -3,-0.1 -18,-0.2 -0.997 72.9 172.5-141.4 147.1 18.4 -6.1 -9.7 175 184 A F B -K 155 0F 5 -20,-2.1 -20,-3.1 -2,-0.3 2,-0.2 -0.973 37.6 -91.0-152.1 160.3 16.1 -3.1 -9.0 176 185 A H > - 0 0 77 -2,-0.3 4,-0.6 -22,-0.2 -22,-0.1 -0.512 29.8-141.1 -75.5 142.6 16.0 0.3 -7.2 177 186 A A H > S+ 0 0 0 -24,-0.3 4,-1.5 -2,-0.2 3,-0.4 0.863 89.2 61.0 -74.6 -40.8 14.9 0.2 -3.6 178 187 A E H > S+ 0 0 63 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.902 101.0 49.7 -66.5 -40.7 12.8 3.4 -3.4 179 188 A P H > S+ 0 0 27 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.796 106.5 59.3 -71.0 -22.2 10.1 2.6 -6.0 180 189 A V H X S+ 0 0 12 -4,-0.6 4,-2.1 -3,-0.4 -2,-0.2 0.948 108.1 43.4 -58.4 -52.8 9.6 -0.7 -4.3 181 190 A D H X S+ 0 0 0 -4,-1.5 4,-2.0 1,-0.2 -1,-0.2 0.827 112.9 54.4 -61.4 -35.9 8.7 1.0 -1.0 182 191 A V H X S+ 0 0 5 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.925 107.8 48.7 -62.5 -49.7 6.5 3.5 -3.0 183 192 A W H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.886 109.9 51.1 -56.5 -47.1 4.5 0.7 -4.6 184 193 A S H X S+ 0 0 7 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.885 106.5 54.1 -66.6 -37.4 3.9 -1.0 -1.3 185 194 A C H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.874 107.3 53.7 -53.7 -43.1 2.7 2.3 0.2 186 195 A G H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.879 107.4 49.1 -57.7 -40.9 0.2 2.4 -2.8 187 196 A I H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.928 110.8 51.4 -69.3 -40.3 -1.1 -1.2 -1.9 188 197 A V H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.945 109.7 48.8 -57.8 -43.5 -1.5 0.0 1.7 189 198 A L H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.902 109.8 52.0 -63.5 -45.7 -3.5 3.1 0.5 190 199 A T H X S+ 0 0 0 -4,-2.3 4,-0.9 2,-0.2 5,-0.3 0.940 111.0 48.8 -49.0 -52.8 -5.7 0.7 -1.7 191 200 A A H X S+ 0 0 4 -4,-2.5 4,-2.5 1,-0.2 3,-0.5 0.870 110.8 50.3 -53.9 -48.7 -6.3 -1.5 1.5 192 201 A M H < S+ 0 0 0 -4,-2.6 -99,-0.9 1,-0.2 -1,-0.2 0.826 116.8 39.8 -59.4 -39.2 -7.2 1.6 3.6 193 202 A L H < S+ 0 0 15 -4,-2.0 -1,-0.2 -101,-0.3 -2,-0.2 0.524 132.0 22.4 -91.3 -7.7 -9.7 2.9 1.0 194 203 A A H < S- 0 0 0 -4,-0.9 -102,-0.3 -3,-0.5 -3,-0.2 0.519 89.5-129.1-137.5 -15.2 -11.3 -0.5 -0.1 195 204 A G S < S+ 0 0 11 -4,-2.5 -105,-2.6 -5,-0.3 2,-0.3 0.774 80.8 82.2 65.4 24.3 -10.7 -2.9 2.8 196 205 A E S S- 0 0 62 -6,-0.3 -1,-0.2 -107,-0.2 -2,-0.2 -0.973 79.3-116.9-152.0 154.0 -9.3 -5.5 0.4 197 206 A L - 0 0 67 -2,-0.3 3,-0.1 1,-0.1 -33,-0.1 -0.754 24.8-135.5 -89.3 141.8 -6.0 -6.2 -1.4 198 207 A P S S- 0 0 7 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.820 74.2 -2.9 -77.9 -25.7 -6.2 -6.0 -5.1 199 208 A W - 0 0 6 -36,-0.2 7,-0.0 1,-0.1 0, 0.0 -0.986 61.1-116.6-157.4 163.7 -4.2 -9.1 -6.1 200 209 A D S S- 0 0 123 1,-0.3 -36,-0.1 -2,-0.3 -1,-0.1 0.837 99.9 -14.7 -75.0 -30.5 -2.2 -12.0 -4.6 201 210 A Q S S- 0 0 60 2,-0.2 2,-2.1 -38,-0.1 -1,-0.3 -0.950 74.4 -99.4-166.3 156.3 0.9 -10.8 -6.4 202 211 A P S S+ 0 0 1 0, 0.0 2,-0.4 0, 0.0 -32,-0.2 -0.464 76.1 126.1 -83.5 68.2 1.8 -8.4 -9.2 203 212 A S S > S- 0 0 19 -2,-2.1 3,-2.6 1,-0.1 7,-0.3 -0.945 72.0-126.2-122.1 146.2 2.1 -11.1 -11.9 204 213 A D T 3 S+ 0 0 86 -2,-0.4 6,-0.2 1,-0.3 -1,-0.1 0.766 111.5 73.7 -59.3 -20.0 0.4 -11.3 -15.3 205 214 A S T 3 S+ 0 0 104 4,-0.1 2,-0.6 5,-0.0 -1,-0.3 0.678 82.6 77.7 -66.9 -22.7 -0.5 -14.7 -13.9 206 215 A C S X> S- 0 0 12 -3,-2.6 4,-2.2 -5,-0.2 3,-0.5 -0.871 73.6-151.8 -87.1 118.5 -3.0 -12.9 -11.5 207 216 A Q H 3> S+ 0 0 111 -2,-0.6 4,-2.9 1,-0.2 5,-0.2 0.887 96.2 56.3 -49.6 -47.2 -6.1 -12.0 -13.5 208 217 A E H 3> S+ 0 0 98 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.838 106.8 50.4 -59.8 -33.0 -6.8 -9.0 -11.1 209 218 A Y H <> S+ 0 0 1 -3,-0.5 4,-2.2 -6,-0.3 5,-0.2 0.950 110.3 47.9 -73.0 -45.7 -3.3 -7.7 -11.9 210 219 A S H X S+ 0 0 21 -4,-2.2 4,-1.8 -7,-0.3 -2,-0.2 0.911 110.0 54.9 -56.1 -43.7 -3.9 -8.0 -15.7 211 220 A D H <>S+ 0 0 17 -4,-2.9 5,-2.6 1,-0.2 -1,-0.2 0.883 106.5 50.5 -56.9 -43.0 -7.3 -6.2 -15.2 212 221 A W H ><5S+ 0 0 10 -4,-1.8 3,-1.8 1,-0.2 -1,-0.2 0.910 108.8 50.1 -62.7 -44.4 -5.6 -3.3 -13.4 213 222 A K H 3<5S+ 0 0 63 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.843 109.5 51.9 -63.1 -32.5 -3.0 -2.8 -16.2 214 223 A E T 3<5S- 0 0 129 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.292 117.7-120.8 -83.2 10.4 -5.9 -2.9 -18.7 215 224 A K T < 5 + 0 0 137 -3,-1.8 2,-2.6 1,-0.2 -3,-0.2 0.732 50.9 163.6 56.6 36.8 -7.5 -0.2 -16.5 216 225 A K > < + 0 0 54 -5,-2.6 3,-1.5 1,-0.2 -1,-0.2 -0.381 7.0 157.8 -82.1 68.3 -10.7 -2.0 -15.6 217 226 A T T 3 + 0 0 43 -2,-2.6 -1,-0.2 1,-0.3 -2,-0.1 0.420 56.8 79.1 -81.0 0.6 -11.4 0.3 -12.8 218 227 A Y T 3 S+ 0 0 149 -3,-0.1 -1,-0.3 4,-0.1 2,-0.2 0.499 86.1 83.5 -78.1 -8.5 -15.2 -0.6 -12.8 219 228 A L S <> S- 0 0 58 -3,-1.5 4,-1.3 -8,-0.1 3,-0.3 -0.636 89.7 -65.1 -89.2 156.7 -14.0 -3.7 -10.9 220 229 A N T 4 S+ 0 0 73 1,-0.3 -1,-0.1 2,-0.3 -2,-0.1 -0.400 113.2 25.9 -62.7 149.7 -13.4 -4.0 -7.2 221 230 A P T >4 S+ 0 0 4 0, 0.0 3,-1.7 0, 0.0 4,-0.3 -0.976 124.7 52.4 -79.8 -7.6 -11.4 -2.8 -5.3 222 231 A W G >4 S+ 0 0 7 -3,-0.3 3,-1.2 1,-0.3 -2,-0.3 0.750 100.3 60.4 -66.9 -30.9 -11.1 0.2 -7.7 223 232 A K G 3< S+ 0 0 135 -4,-1.3 -1,-0.3 1,-0.2 -3,-0.2 0.722 99.9 58.2 -73.9 -16.3 -14.8 1.0 -7.9 224 233 A K G < S+ 0 0 66 -3,-1.7 2,-0.5 -5,-0.2 -1,-0.2 0.543 92.9 83.9 -82.1 -5.5 -15.0 1.6 -4.2 225 234 A I S < S- 0 0 11 -3,-1.2 -31,-0.1 -4,-0.3 -35,-0.0 -0.842 84.9-113.2-107.7 131.7 -12.3 4.3 -4.3 226 235 A D > - 0 0 74 -2,-0.5 4,-2.5 1,-0.1 5,-0.2 -0.201 30.4-109.1 -61.3 155.6 -13.1 8.0 -5.2 227 236 A S H > S+ 0 0 81 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.810 113.0 55.1 -56.3 -39.9 -11.8 9.4 -8.4 228 237 A A H > S+ 0 0 0 2,-0.2 4,-1.1 1,-0.2 27,-0.4 0.964 113.3 37.3 -65.2 -56.7 -9.2 11.7 -6.7 229 238 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 3,-0.2 0.858 115.0 59.5 -59.1 -35.6 -7.3 9.0 -4.6 230 239 A L H X S+ 0 0 21 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.866 99.2 55.0 -59.0 -37.0 -7.8 6.7 -7.6 231 240 A A H X S+ 0 0 38 -4,-1.8 4,-0.7 -3,-0.3 -1,-0.2 0.837 108.2 50.0 -67.3 -29.2 -5.9 9.0 -9.8 232 241 A L H >X S+ 0 0 0 -4,-1.1 4,-2.2 -3,-0.2 3,-1.7 0.966 108.2 51.9 -72.0 -41.9 -3.0 8.8 -7.2 233 242 A L H 3X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.3 -2,-0.2 0.863 102.5 60.3 -62.9 -33.5 -3.1 5.1 -7.3 234 243 A H H 3< S+ 0 0 53 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.779 109.6 43.2 -58.8 -28.4 -2.9 5.2 -11.1 235 244 A K H << S+ 0 0 82 -3,-1.7 10,-2.0 -4,-0.7 3,-0.3 0.801 118.6 42.0 -92.2 -26.8 0.4 7.0 -10.6 236 245 A I H < S+ 0 0 0 -4,-2.2 2,-2.0 1,-0.2 -2,-0.2 0.909 107.5 58.6 -78.5 -48.1 1.8 4.8 -7.8 237 246 A L S < S+ 0 0 4 -4,-2.9 2,-0.5 -5,-0.2 -1,-0.2 -0.226 72.4 138.4 -86.2 55.0 0.7 1.4 -9.2 238 247 A V - 0 0 43 -2,-2.0 6,-0.2 -3,-0.3 5,-0.1 -0.869 51.1-140.6-103.7 124.3 2.7 1.7 -12.5 239 248 A E S S+ 0 0 65 -2,-0.5 -71,-0.2 4,-0.1 -1,-0.1 0.883 86.2 69.6 -58.7 -46.8 4.4 -1.5 -13.5 240 249 A N S >> S- 0 0 73 1,-0.2 3,-1.6 -73,-0.1 4,-1.0 -0.662 75.4-150.0 -76.6 116.0 7.7 0.0 -14.9 241 250 A P T 34 S+ 0 0 14 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.701 93.7 58.1 -59.9 -24.3 9.6 1.4 -11.8 242 251 A S T 34 S+ 0 0 94 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.1 0.685 108.9 43.3 -77.1 -23.0 11.1 4.2 -13.9 243 252 A A T <4 S+ 0 0 66 -3,-1.6 -1,-0.2 -5,-0.1 -4,-0.1 0.613 92.9 110.0 -97.3 -11.7 7.8 5.6 -14.9 244 253 A R S < S- 0 0 10 -4,-1.0 -8,-0.2 -6,-0.2 -9,-0.1 -0.345 79.4-101.5 -62.9 140.8 6.4 5.2 -11.3 245 254 A I - 0 0 22 -10,-2.0 2,-0.2 -13,-0.2 -1,-0.1 -0.276 35.7-138.6 -60.2 146.2 5.7 8.4 -9.4 246 255 A T > - 0 0 73 1,-0.1 4,-2.3 -64,-0.0 3,-0.4 -0.601 26.6-101.5-101.9 167.9 8.3 9.4 -6.8 247 256 A I H > S+ 0 0 14 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.890 119.4 58.4 -57.4 -45.9 7.6 10.8 -3.3 248 257 A P H 4 S+ 0 0 84 0, 0.0 4,-0.2 0, 0.0 -1,-0.2 0.890 113.3 42.6 -49.3 -43.1 8.4 14.4 -4.2 249 258 A D H >4 S+ 0 0 70 -3,-0.4 3,-1.3 2,-0.2 4,-0.4 0.841 106.7 59.3 -74.9 -33.9 5.6 14.1 -6.9 250 259 A I H >< S+ 0 0 0 -4,-2.3 3,-2.0 1,-0.2 6,-0.2 0.932 102.3 57.0 -49.9 -46.7 3.2 12.2 -4.6 251 260 A K T 3< S+ 0 0 87 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.641 105.9 49.1 -63.3 -16.8 3.4 15.3 -2.4 252 261 A K T < S+ 0 0 152 -3,-1.3 -1,-0.3 -4,-0.2 -2,-0.2 0.381 85.3 121.9 -94.2 -4.7 2.2 17.4 -5.3 253 262 A D <> - 0 0 4 -3,-2.0 4,-1.7 -4,-0.4 5,-0.1 -0.274 68.7-126.9 -72.1 148.7 -0.7 15.1 -6.1 254 263 A R T 4 S+ 0 0 152 1,-0.2 4,-0.2 2,-0.2 3,-0.2 0.938 107.5 43.4 -65.6 -44.2 -4.2 16.6 -6.0 255 264 A W T >4 S+ 0 0 0 -27,-0.4 3,-1.7 1,-0.2 -1,-0.2 0.909 108.8 58.7 -65.1 -39.2 -5.7 14.1 -3.5 256 265 A Y T 34 S+ 0 0 21 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.896 113.6 38.8 -54.4 -39.6 -2.7 14.2 -1.3 257 266 A N T 3< S+ 0 0 102 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.323 89.0 120.7 -95.7 12.3 -3.2 18.0 -0.9 258 267 A K < - 0 0 79 -3,-1.7 2,-0.2 -4,-0.2 -3,-0.0 -0.611 67.1-123.8 -81.7 127.0 -7.1 17.9 -0.7 259 268 A P + 0 0 125 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.459 56.9 135.5 -68.5 131.6 -8.5 19.3 2.5 260 269 A L + 0 0 51 -2,-0.2 2,-0.6 1,-0.1 -163,-0.1 0.528 43.7 77.2-137.9 -32.6 -10.6 16.5 4.2 261 270 A K 0 0 90 -165,-0.1 -1,-0.1 -166,-0.1 0, 0.0 -0.843 360.0 360.0-125.4 106.2 -9.9 16.3 7.9 262 271 A K 0 0 245 -2,-0.6 -1,-0.0 -3,-0.1 0, 0.0 -0.040 360.0 360.0 -37.2 360.0 -10.8 18.4 10.9