==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/CELL CYCLE 06-JUN-08 3DDQ . COMPND 2 MOLECULE: CELL DIVISION PROTEIN KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.ECHALIER,J.A.ENDICOTT . 1095 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44924.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 729 66.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 82 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 48 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 143 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 416 38.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.4 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 5 3 0 6 0 2 2 0 4 0 4 0 7 7 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 4 2 0 2 4 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 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 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 0 A S 0 0 110 0, 0.0 3,-0.2 0, 0.0 633,-0.0 0.000 360.0 360.0 360.0 -30.6 -15.4 -4.7 32.8 2 1 A M > + 0 0 36 1,-0.1 3,-1.4 2,-0.1 68,-0.0 0.142 360.0 113.8-100.2 15.2 -13.2 -7.8 33.3 3 2 A E T 3 S+ 0 0 51 1,-0.3 -1,-0.1 3,-0.0 22,-0.0 0.830 70.4 52.7 -55.8 -39.6 -14.4 -7.8 37.0 4 3 A N T 3 S+ 0 0 29 -3,-0.2 21,-3.8 20,-0.1 2,-0.4 0.568 95.0 84.1 -80.1 -9.5 -16.3 -11.1 36.7 5 4 A F E < -A 24 0A 35 -3,-1.4 2,-0.6 19,-0.2 19,-0.2 -0.816 59.0-161.4-100.4 133.1 -13.4 -13.0 35.3 6 5 A Q E -A 23 0A 91 17,-2.3 17,-2.0 -2,-0.4 2,-0.1 -0.964 21.2-131.4-110.5 115.9 -10.7 -14.7 37.4 7 6 A K E +A 22 0A 84 -2,-0.6 15,-0.3 15,-0.2 3,-0.1 -0.407 26.7 176.3 -63.5 139.7 -7.5 -15.5 35.5 8 7 A V E - 0 0 75 13,-3.1 2,-0.3 1,-0.4 14,-0.2 0.767 57.5 -32.9-111.5 -51.5 -6.3 -19.1 36.1 9 8 A E E -A 21 0A 109 12,-1.1 12,-3.2 0, 0.0 -1,-0.4 -0.974 63.4 -87.3-166.7 157.7 -3.3 -19.5 33.8 10 9 A K E -A 20 0A 102 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.550 29.8-172.6 -70.6 135.6 -1.7 -18.5 30.5 11 10 A I E - 0 0 78 8,-3.3 2,-0.3 1,-0.3 9,-0.2 0.851 47.3 -94.2 -92.0 -50.2 -2.8 -20.8 27.6 12 11 A G E -A 19 0A 21 7,-1.6 7,-3.7 0, 0.0 2,-0.4 -0.986 33.8 -76.1 163.3-166.3 -0.5 -19.4 24.9 13 12 A E + 0 0 135 -2,-0.3 5,-0.2 5,-0.2 4,-0.1 -0.997 39.5 174.9-131.6 128.7 -0.2 -17.0 21.9 14 13 A G - 0 0 44 2,-0.5 3,-0.1 -2,-0.4 118,-0.0 0.224 62.0 -39.0-102.1-136.2 -1.7 -17.5 18.5 15 14 A T S S- 0 0 51 1,-0.2 2,-0.3 32,-0.1 32,-0.1 0.911 127.0 -0.2 -61.5 -45.0 -1.8 -15.3 15.4 16 15 A Y S S+ 0 0 19 31,-0.1 -2,-0.5 29,-0.0 -1,-0.2 -0.977 112.9 6.5-144.1 156.8 -2.5 -12.2 17.5 17 16 A G S S- 0 0 26 -2,-0.3 2,-0.4 -4,-0.1 -3,-0.3 -0.080 81.6 -76.8 68.0-170.2 -2.8 -11.3 21.2 18 17 A V E - B 0 35A 20 17,-1.6 17,-2.9 -5,-0.2 2,-0.4 -0.987 35.4-136.0-132.9 139.9 -2.3 -13.7 24.2 19 18 A V E -AB 12 34A 27 -7,-3.7 -8,-3.3 -2,-0.4 -7,-1.6 -0.848 19.9-178.8-106.3 131.4 -4.7 -16.4 25.5 20 19 A Y E -AB 10 33A 64 13,-2.7 13,-3.4 -2,-0.4 2,-0.4 -0.957 27.2-126.7-122.2 141.2 -5.5 -17.0 29.2 21 20 A K E +AB 9 32A 55 -12,-3.2 -13,-3.1 -2,-0.4 -12,-1.1 -0.710 43.2 167.7 -75.7 134.5 -7.7 -19.6 30.9 22 21 A A E -AB 7 31A 0 9,-2.8 9,-2.9 -2,-0.4 2,-0.4 -0.932 29.8-131.0-145.0 170.1 -10.2 -17.8 33.1 23 22 A R E -AB 6 30A 106 -17,-2.0 -17,-2.3 -2,-0.3 2,-0.6 -0.992 18.8-129.1-128.9 127.3 -13.4 -18.4 35.1 24 23 A N E > -A 5 0A 5 5,-3.4 4,-1.8 -2,-0.4 -19,-0.2 -0.661 21.4-153.5 -69.3 116.6 -16.6 -16.4 35.1 25 24 A K T 4 S+ 0 0 66 -21,-3.8 -1,-0.2 -2,-0.6 -20,-0.1 0.729 87.7 44.9 -69.0 -22.0 -17.1 -15.9 38.9 26 25 A L T 4 S+ 0 0 4 -22,-0.3 -1,-0.2 1,-0.1 890,-0.1 0.851 126.4 23.9 -91.1 -41.7 -20.9 -15.5 38.6 27 26 A T T 4 S- 0 0 0 2,-0.1 883,-2.8 882,-0.1 886,-0.3 0.587 95.9-126.6-100.9 -16.2 -21.9 -18.4 36.2 28 27 A G < + 0 0 4 -4,-1.8 -3,-0.1 1,-0.3 881,-0.1 0.259 54.3 154.9 86.0 -10.9 -18.9 -20.7 36.9 29 28 A E - 0 0 23 879,-0.4 -5,-3.4 -6,-0.1 2,-0.5 -0.238 40.5-137.6 -56.7 127.7 -18.2 -20.9 33.2 30 29 A V E +B 23 0A 57 -7,-0.2 52,-1.0 -3,-0.1 2,-0.3 -0.765 34.4 175.1 -82.7 129.9 -14.5 -21.6 32.3 31 30 A V E -BC 22 81A 0 -9,-2.9 -9,-2.8 -2,-0.5 2,-0.5 -0.830 33.8-123.8-130.3 167.0 -13.5 -19.4 29.3 32 31 A A E -BC 21 80A 11 48,-2.5 48,-3.0 -2,-0.3 2,-0.5 -0.985 26.5-154.4-112.1 122.5 -10.4 -18.6 27.2 33 32 A L E -BC 20 79A 2 -13,-3.4 -13,-2.7 -2,-0.5 2,-0.6 -0.858 3.8-160.3 -98.9 127.6 -9.6 -14.9 27.2 34 33 A K E -BC 19 78A 8 44,-2.8 44,-2.4 -2,-0.5 2,-0.4 -0.932 13.3-156.3-107.8 112.2 -7.7 -13.4 24.2 35 34 A K E -BC 18 77A 28 -17,-2.9 -17,-1.6 -2,-0.6 2,-0.5 -0.750 9.9-170.5 -94.5 132.1 -6.1 -10.1 25.2 36 35 A I E - C 0 76A 8 40,-3.0 40,-2.7 -2,-0.4 2,-0.6 -0.961 14.5-147.4-122.1 107.6 -5.3 -7.5 22.5 37 36 A R E - C 0 75A 150 -2,-0.5 2,-0.9 38,-0.2 38,-0.3 -0.683 7.3-165.2 -76.5 116.6 -3.2 -4.6 23.8 38 37 A L 0 0 26 36,-2.4 37,-0.1 -2,-0.6 -1,-0.1 -0.567 360.0 360.0-100.5 66.8 -4.1 -1.5 21.8 39 38 A D 0 0 139 -2,-0.9 -1,-0.1 4,-0.1 36,-0.0 0.901 360.0 360.0 -75.5 360.0 -1.1 0.6 22.8 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 41 A T 0 0 100 0, 0.0 3,-0.1 0, 0.0 363,-0.1 0.000 360.0 360.0 360.0-122.1 -0.0 2.5 16.6 42 42 A E - 0 0 77 1,-0.5 2,-0.2 362,-0.1 -4,-0.0 0.221 360.0-121.0-112.1 10.6 -2.1 1.3 13.7 43 43 A G S S+ 0 0 22 2,-0.0 -1,-0.5 -4,-0.0 -4,-0.1 -0.505 73.5 1.5 80.9-153.8 -5.4 1.0 15.6 44 44 A V S S- 0 0 3 -2,-0.2 -6,-0.0 377,-0.1 5,-0.0 -0.531 87.9-111.5 -69.9 125.7 -7.3 -2.3 15.8 45 45 A P >> - 0 0 47 0, 0.0 4,-2.4 0, 0.0 3,-0.6 -0.271 13.4-127.3 -59.0 141.1 -5.3 -5.0 13.9 46 46 A S H 3> S+ 0 0 42 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.835 111.3 60.5 -55.3 -35.3 -6.8 -6.4 10.6 47 47 A T H 3> S+ 0 0 30 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.892 108.2 42.8 -58.7 -41.7 -6.4 -9.9 12.1 48 48 A A H <> S+ 0 0 0 -3,-0.6 4,-2.8 2,-0.2 5,-0.3 0.906 112.0 53.2 -72.2 -45.0 -8.7 -9.0 15.0 49 49 A I H X S+ 0 0 1 -4,-2.4 4,-2.0 1,-0.2 386,-0.2 0.915 114.3 43.2 -55.8 -45.1 -11.2 -7.2 12.8 50 50 A R H X S+ 0 0 11 -4,-2.6 4,-2.3 -5,-0.2 5,-0.3 0.939 114.9 47.6 -68.7 -47.7 -11.5 -10.3 10.6 51 51 A E H X S+ 0 0 1 -4,-2.3 4,-2.8 -5,-0.2 5,-0.2 0.943 115.9 43.9 -61.3 -47.3 -11.6 -12.8 13.4 52 52 A I H X S+ 0 0 0 -4,-2.8 4,-2.0 2,-0.2 5,-0.2 0.954 115.2 46.9 -64.0 -51.1 -14.2 -10.9 15.4 53 53 A S H X S+ 0 0 1 -4,-2.0 4,-0.7 -5,-0.3 -1,-0.2 0.906 119.4 40.7 -58.2 -43.5 -16.5 -10.1 12.5 54 54 A L H >X S+ 0 0 0 -4,-2.3 4,-1.8 -5,-0.2 3,-0.7 0.899 112.8 52.0 -74.5 -42.3 -16.4 -13.6 11.1 55 55 A L H 3< S+ 0 0 2 -4,-2.8 11,-0.4 -5,-0.3 -1,-0.2 0.805 102.8 59.8 -67.7 -28.4 -16.6 -15.5 14.4 56 56 A K H 3< S+ 0 0 77 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.813 111.8 41.7 -65.2 -29.1 -19.7 -13.5 15.3 57 57 A E H << S+ 0 0 30 -3,-0.7 2,-1.4 -4,-0.7 -2,-0.2 0.812 100.6 77.9 -80.8 -35.3 -21.3 -15.0 12.2 58 58 A L < + 0 0 2 -4,-1.8 2,-0.8 6,-0.1 8,-0.2 -0.584 51.8 164.1 -91.0 83.3 -20.0 -18.5 12.5 59 59 A N + 0 0 93 -2,-1.4 5,-0.1 -3,-0.1 6,-0.1 -0.871 21.5 132.8-101.5 107.5 -22.1 -20.4 15.1 60 60 A H > - 0 0 37 -2,-0.8 3,-1.8 3,-0.4 54,-0.0 -0.986 64.5-117.3-153.4 144.0 -21.4 -24.1 14.7 61 61 A P T 3 S+ 0 0 87 0, 0.0 4,-0.1 0, 0.0 80,-0.1 0.713 116.1 48.0 -56.9 -20.7 -20.7 -27.0 17.2 62 62 A N T 3 S+ 0 0 5 80,-0.1 81,-2.5 2,-0.1 2,-0.4 0.082 98.0 76.9-112.8 20.0 -17.3 -27.4 15.4 63 63 A I B < S-e 143 0B 1 -3,-1.8 -3,-0.4 79,-0.3 81,-0.2 -1.000 94.2-104.2-125.2 130.7 -16.2 -23.8 15.4 64 64 A V - 0 0 6 79,-2.6 2,-0.5 -2,-0.4 -2,-0.1 -0.284 41.6-119.4 -55.1 133.8 -14.8 -22.3 18.6 65 65 A K - 0 0 88 -4,-0.1 16,-2.1 -6,-0.1 2,-0.7 -0.672 13.4-149.1 -86.3 124.3 -17.5 -20.0 20.1 66 66 A L E +D 80 0A 17 -2,-0.5 14,-0.3 -11,-0.4 3,-0.1 -0.841 19.5 179.5 -86.1 117.8 -16.8 -16.3 20.5 67 67 A L E - 0 0 52 12,-3.3 2,-0.3 -2,-0.7 13,-0.2 0.810 54.4 -9.2 -93.6 -36.2 -18.9 -15.4 23.6 68 68 A D E -D 79 0A 51 11,-1.4 11,-2.6 2,-0.0 2,-0.4 -0.988 47.5-140.6-161.8 157.8 -18.2 -11.7 24.1 69 69 A V E -D 78 0A 32 -2,-0.3 2,-0.7 9,-0.2 9,-0.2 -0.991 12.5-164.9-128.1 118.6 -16.0 -8.7 23.1 70 70 A I E -D 77 0A 18 7,-3.0 7,-2.8 -2,-0.4 2,-0.6 -0.922 16.1-167.8-110.2 105.0 -15.0 -6.4 25.8 71 71 A H E +D 76 0A 40 -2,-0.7 2,-0.3 5,-0.2 5,-0.2 -0.855 16.1 156.1-109.4 114.5 -13.7 -3.3 24.0 72 72 A T - 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0 0 4 -3,-0.3 2,-0.3 -6,-0.2 -3,-0.2 -0.877 57.7-162.6-130.4 159.5 -27.5 -28.3 33.7 868 207 D T > - 0 0 62 -2,-0.3 4,-2.0 1,-0.1 3,-0.2 -0.815 39.6 -99.6-134.7 169.0 -30.8 -30.0 32.7 869 208 D N H > S+ 0 0 62 -2,-0.3 4,-2.1 1,-0.2 136,-0.2 0.837 121.3 57.9 -56.8 -34.8 -34.5 -29.6 32.4 870 209 D S H > S+ 0 0 78 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.880 106.5 46.7 -64.9 -40.2 -34.9 -31.5 35.7 871 210 D M H > S+ 0 0 43 -3,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.883 110.5 53.3 -68.7 -38.4 -32.7 -28.9 37.5 872 211 D R H X S+ 0 0 4 -4,-2.0 4,-2.7 1,-0.2 5,-0.2 0.883 105.8 54.3 -62.5 -38.7 -34.7 -26.1 35.9 873 212 D A H X S+ 0 0 5 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.903 107.3 50.1 -61.6 -42.8 -37.9 -27.7 37.2 874 213 D I H X S+ 0 0 93 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.925 112.3 48.5 -59.3 -45.7 -36.4 -27.7 40.7 875 214 D L H X S+ 0 0 7 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.924 112.3 45.9 -61.5 -49.7 -35.5 -24.0 40.3 876 215 D V H X S+ 0 0 2 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.917 111.9 52.3 -62.2 -43.4 -38.9 -22.9 39.0 877 216 D D H X S+ 0 0 14 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.897 108.8 51.3 -60.5 -39.1 -40.7 -24.9 41.7 878 217 D W H X S+ 0 0 38 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.922 106.1 53.9 -64.3 -41.9 -38.5 -23.1 44.3 879 218 D L H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.851 104.2 56.2 -61.1 -34.3 -39.4 -19.7 42.8 880 219 D V H X S+ 0 0 1 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.946 108.7 47.1 -59.1 -48.7 -43.1 -20.7 43.2 881 220 D E H X S+ 0 0 108 -4,-1.7 4,-2.9 2,-0.2 -2,-0.2 0.898 111.7 50.2 -57.9 -45.7 -42.4 -21.2 47.0 882 221 D V H X S+ 0 0 5 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.928 109.1 51.8 -58.8 -47.6 -40.5 -17.9 47.2 883 222 D G H <>S+ 0 0 9 -4,-2.7 5,-2.8 1,-0.2 -1,-0.2 0.863 113.0 45.7 -57.9 -39.2 -43.5 -16.1 45.5 884 223 D E H ><5S+ 0 0 63 -4,-2.0 3,-1.1 3,-0.2 -2,-0.2 0.934 111.4 51.3 -68.7 -47.5 -45.8 -17.7 48.1 885 224 D E H 3<5S+ 0 0 143 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.885 119.8 34.9 -57.3 -42.8 -43.6 -16.9 51.1 886 225 D Y T 3<5S- 0 0 54 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.288 108.5-121.8 -99.5 10.0 -43.2 -13.2 50.1 887 226 D K T < 5 + 0 0 180 -3,-1.1 -3,-0.2 -4,-0.2 -4,-0.1 0.883 50.5 171.9 50.4 47.9 -46.8 -12.9 48.7 888 227 D L < - 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0 0 18 -4,-2.3 -208,-0.1 -5,-0.3 -42,-0.0 -0.575 55.5-151.5 -88.7 140.8 -44.1 -5.2 42.5 931 270 D I S S+ 0 0 47 1,-0.3 -1,-0.1 -2,-0.3 -209,-0.0 0.926 103.8 21.8 -64.3 -45.8 -45.3 -2.2 44.4 932 271 D Y S S- 0 0 177 -3,-0.1 -1,-0.3 3,-0.0 -5,-0.1 -0.755 84.7-169.2-124.1 81.2 -43.3 -3.3 47.4 933 272 D P - 0 0 47 0, 0.0 3,-0.1 0, 0.0 -10,-0.1 -0.369 33.8 -99.3 -65.8 151.0 -40.5 -5.7 46.2 934 273 D P - 0 0 14 0, 0.0 2,-0.1 0, 0.0 -4,-0.1 -0.357 45.4-103.0 -61.5 152.4 -38.7 -7.7 49.0 935 274 D E >> - 0 0 108 1,-0.1 3,-1.6 -3,-0.1 4,-1.1 -0.413 31.0-105.8 -74.2 157.1 -35.3 -6.1 49.9 936 275 D V H >> S+ 0 0 0 1,-0.3 4,-2.1 2,-0.2 3,-0.5 0.864 119.1 64.3 -48.9 -41.3 -32.1 -7.7 48.6 937 276 D A H 3> S+ 0 0 40 1,-0.3 4,-1.9 2,-0.2 -1,-0.3 0.801 99.8 52.6 -55.3 -32.8 -31.4 -9.2 52.1 938 277 D E H <> S+ 0 0 71 -3,-1.6 4,-2.0 2,-0.2 -1,-0.3 0.852 106.9 51.3 -73.3 -35.2 -34.6 -11.3 51.8 939 278 D F H <>S+ 0 0 19 -4,-2.1 5,-1.0 1,-0.2 3,-0.7 0.894 110.0 52.9 -68.1 -39.5 -30.1 -13.6 50.1 941 280 D Y H ><5S+ 0 0 161 -4,-1.9 3,-1.7 1,-0.2 -2,-0.2 0.889 102.6 56.6 -63.7 -41.9 -32.0 -15.2 53.0 942 281 D I H 3<5S+ 0 0 24 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.674 99.4 60.7 -66.0 -19.7 -34.1 -17.5 50.8 943 282 D T T X<5S- 0 0 3 -3,-0.7 3,-1.1 -4,-0.6 -1,-0.3 0.361 109.7-122.8 -89.4 4.7 -31.0 -19.0 49.2 944 283 D D T < 5 - 0 0 135 -3,-1.7 -3,-0.1 1,-0.2 -2,-0.1 0.702 58.3 -67.3 61.2 28.9 -29.8 -20.3 52.7 945 284 D D T 3 - 0 0 77 -2,-0.3 4,-1.9 1,-0.1 5,-0.2 -0.613 26.4-112.1 -96.0 162.6 -23.5 -13.8 49.3 949 288 D K H > S+ 0 0 71 1,-0.2 4,-2.3 -2,-0.2 5,-0.2 0.858 119.3 55.8 -58.0 -39.1 -25.3 -10.5 48.9 950 289 D K H > S+ 0 0 110 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.908 105.9 51.0 -59.5 -45.1 -22.4 -9.3 46.6 951 290 D Q H > S+ 0 0 49 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.902 110.1 49.0 -58.4 -45.2 -23.0 -12.3 44.4 952 291 D V H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.921 114.0 46.2 -61.6 -46.0 -26.7 -11.6 44.1 953 292 D L H X S+ 0 0 9 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.901 113.3 47.8 -66.2 -42.4 -26.1 -8.0 43.3 954 293 D R H X S+ 0 0 61 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.874 112.1 50.6 -66.5 -36.5 -23.4 -8.8 40.7 955 294 D M H X S+ 0 0 0 -4,-2.4 4,-3.0 -5,-0.2 5,-0.2 0.897 105.0 57.2 -67.4 -40.0 -25.6 -11.4 39.1 956 295 D E H X S+ 0 0 1 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.940 109.6 45.4 -51.5 -49.5 -28.5 -8.9 38.9 957 296 D H H X S+ 0 0 39 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.902 112.3 51.0 -62.3 -43.8 -26.2 -6.6 36.9 958 297 D L H X S+ 0 0 8 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.912 109.3 50.5 -61.2 -44.8 -25.0 -9.5 34.7 959 298 D V H X S+ 0 0 0 -4,-3.0 4,-2.6 1,-0.2 -1,-0.2 0.917 109.9 50.7 -60.3 -43.8 -28.6 -10.6 33.9 960 299 D L H <>S+ 0 0 0 -4,-2.2 5,-2.3 -5,-0.2 4,-0.4 0.903 111.9 47.9 -60.4 -41.8 -29.5 -7.0 33.0 961 300 D K H ><5S+ 0 0 95 -4,-2.1 3,-1.0 3,-0.2 -2,-0.2 0.945 113.1 46.6 -61.4 -52.2 -26.5 -6.8 30.6 962 301 D V H 3<5S+ 0 0 32 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.876 117.9 42.4 -61.1 -41.0 -27.3 -10.2 29.0 963 302 D L T ><5S- 0 0 8 -4,-2.6 3,-2.0 -5,-0.2 -1,-0.3 0.467 105.8-130.4 -82.5 -3.5 -31.0 -9.2 28.6 964 303 D A T < 5 - 0 0 42 -3,-1.0 -3,-0.2 -4,-0.4 -4,-0.1 0.848 62.8 -67.4 53.9 38.1 -30.0 -5.7 27.4 965 304 D F T 3 - 0 0 5 -2,-0.2 4,-1.4 1,-0.1 3,-0.2 -0.817 34.9-110.5-118.5 161.7 -46.4 -13.5 30.0 972 311 D I H > S+ 0 0 8 -2,-0.3 4,-2.7 1,-0.2 3,-0.5 0.925 121.1 57.7 -48.2 -47.9 -49.0 -16.2 30.0 973 312 D N H > S+ 0 0 20 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.874 100.5 54.4 -53.8 -43.4 -50.6 -14.2 32.8 974 313 D Q H > S+ 0 0 17 -3,-0.2 4,-0.7 1,-0.2 -257,-0.3 0.842 112.9 42.7 -64.0 -35.4 -50.9 -11.1 30.7 975 314 D F H X S+ 0 0 0 -4,-1.4 4,-2.5 -3,-0.5 -2,-0.2 0.891 111.1 56.3 -75.6 -41.2 -52.8 -12.9 27.9 976 315 D L H X S+ 0 0 1 -4,-2.7 4,-2.9 1,-0.2 -2,-0.2 0.901 103.5 52.2 -55.7 -47.2 -55.0 -14.8 30.5 977 316 D T H X S+ 0 0 32 -4,-2.4 4,-0.6 1,-0.2 -1,-0.2 0.848 112.1 47.6 -62.8 -32.8 -56.3 -11.6 32.1 978 317 D Q H >< S+ 0 0 3 -4,-0.7 3,-0.6 -5,-0.2 -1,-0.2 0.895 112.4 49.1 -69.5 -42.1 -57.3 -10.4 28.6 979 318 D Y H >< S+ 0 0 0 -4,-2.5 3,-1.9 1,-0.2 -2,-0.2 0.866 101.9 63.7 -62.3 -39.1 -58.9 -13.8 27.9 980 319 D F H >< S+ 0 0 18 -4,-2.9 3,-1.8 1,-0.3 -1,-0.2 0.760 88.2 70.0 -57.8 -29.2 -60.8 -13.7 31.2 981 320 D L T << S+ 0 0 63 -3,-0.6 -1,-0.3 -4,-0.6 -2,-0.2 0.641 87.1 67.1 -65.2 -15.0 -62.7 -10.6 30.0 982 321 D H T < S+ 0 0 54 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.424 77.4 112.3 -88.3 0.6 -64.6 -12.8 27.5 983 322 D Q < - 0 0 23 -3,-1.8 3,-0.3 -4,-0.1 -3,-0.0 -0.434 65.5-134.2 -70.0 147.1 -66.4 -14.7 30.3 984 323 D Q S S- 0 0 194 1,-0.8 2,-0.1 -2,-0.1 -2,-0.0 -0.803 95.9 -4.5-143.4 95.6 -70.1 -14.3 30.7 985 324 D P S S- 0 0 116 0, 0.0 -1,-0.8 0, 0.0 2,-0.1 0.759 104.5 -97.8 -84.3-170.0 -70.2 -13.9 33.6 986 325 D A - 0 0 65 -3,-0.3 2,-0.5 -2,-0.1 -5,-0.1 -0.392 30.9-154.3 -66.4 138.0 -66.8 -14.2 35.3 987 326 D N > - 0 0 42 -7,-0.1 4,-2.4 1,-0.1 5,-0.1 -0.962 5.5-162.2-119.0 115.0 -66.1 -17.6 36.9 988 327 D C H > S+ 0 0 66 -2,-0.5 4,-2.2 1,-0.2 5,-0.1 0.789 92.2 50.9 -66.0 -34.1 -63.6 -17.5 39.7 989 328 D K H > S+ 0 0 96 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.861 110.5 50.3 -71.1 -37.8 -62.8 -21.3 39.6 990 329 D V H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.936 111.8 48.3 -62.7 -47.2 -62.2 -21.0 35.9 991 330 D E H X S+ 0 0 60 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.926 114.4 44.7 -59.4 -49.3 -59.8 -18.1 36.4 992 331 D S H X S+ 0 0 14 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.893 113.7 49.4 -62.9 -43.4 -57.9 -19.9 39.2 993 332 D L H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.889 109.5 51.5 -66.4 -39.2 -57.7 -23.2 37.3 994 333 D A H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.898 112.3 47.3 -61.2 -41.6 -56.4 -21.5 34.1 995 334 D M H X S+ 0 0 26 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.900 110.5 52.5 -65.6 -44.5 -53.8 -19.8 36.2 996 335 D F H X S+ 0 0 2 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.920 112.1 45.0 -53.6 -50.3 -52.9 -23.1 37.9 997 336 D L H X S+ 0 0 0 -4,-2.6 4,-1.4 2,-0.2 -2,-0.2 0.901 112.3 50.9 -66.3 -43.5 -52.5 -24.8 34.5 998 337 D G H X S+ 0 0 0 -4,-2.5 4,-0.7 1,-0.2 -1,-0.2 0.892 110.8 50.5 -56.8 -41.8 -50.4 -21.9 33.1 999 338 D E H >X S+ 0 0 0 -4,-2.5 3,-1.1 1,-0.2 4,-0.6 0.907 104.0 57.2 -65.4 -42.4 -48.2 -22.0 36.1 1000 339 D L H >X S+ 0 0 17 -4,-2.2 3,-1.2 1,-0.2 4,-0.6 0.852 99.4 61.1 -56.0 -35.0 -47.7 -25.8 35.7 1001 340 D S H >< S+ 0 0 4 -4,-1.4 3,-0.5 1,-0.3 -1,-0.2 0.776 92.4 65.4 -65.4 -29.1 -46.3 -25.1 32.2 1002 341 D L H << S+ 0 0 17 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.765 95.4 60.2 -62.4 -26.4 -43.5 -23.0 33.6 1003 342 D I H << S+ 0 0 5 -3,-1.2 2,-0.7 -4,-0.6 -1,-0.2 0.847 98.6 58.1 -72.2 -35.2 -42.0 -26.1 35.3 1004 343 D D S+ 0 0 7 -2,-0.7 4,-2.5 -136,-0.2 5,-0.4 0.867 70.7 83.8 -57.4 -41.8 -39.1 -26.8 29.5 1006 345 D D H 4 S+ 0 0 116 1,-0.2 -1,-0.2 2,-0.2 -148,-0.0 -0.953 110.2 1.9 -99.9 115.0 -39.9 -29.9 27.5 1007 346 D P H >4 S+ 0 0 18 0, 0.0 3,-1.8 0, 0.0 -1,-0.2 -0.991 127.4 60.3 -94.9 -11.5 -42.5 -29.4 26.1 1008 347 D Y H >< S+ 0 0 8 -4,-1.5 3,-1.5 1,-0.3 -3,-0.2 0.640 86.5 73.1 -68.7 -18.3 -43.5 -25.8 27.0 1009 348 D L T 3< S+ 0 0 17 -4,-2.5 -1,-0.3 1,-0.2 -3,-0.1 0.816 92.9 58.9 -58.7 -30.4 -40.6 -23.9 25.6 1010 349 D K T < S+ 0 0 106 -3,-1.8 2,-0.4 -5,-0.4 -1,-0.2 0.605 96.0 77.1 -77.2 -10.3 -41.9 -24.5 22.1 1011 350 D Y S < S- 0 0 38 -3,-1.5 0, 0.0 -4,-0.2 0, 0.0 -0.849 79.7-125.8-105.0 138.8 -45.2 -22.8 22.8 1012 351 D L >> - 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