==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 05-MAR-13 4JIA . COMPND 2 MOLECULE: TYROSINE-PROTEIN KINASE JAK2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.EIGENBROT,M.ULTSCH . 300 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16769.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 200 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 15.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 16 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 31.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.3 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 0 1 1 0 1 1 0 1 0 1 1 1 0 0 0 1 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 . 1 2 0 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 1 0 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 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 1 833 A S 0 0 191 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-139.5 16.2 -55.2 -44.6 2 834 A G - 0 0 67 2,-0.0 2,-0.1 0, 0.0 0, 0.0 -0.947 360.0-107.9-144.2 162.5 18.7 -55.4 -41.6 3 835 A A - 0 0 109 -2,-0.3 2,-0.4 2,-0.0 0, 0.0 -0.448 32.2-151.0 -84.9 161.9 19.3 -56.7 -38.1 4 836 A F + 0 0 166 -2,-0.1 2,-0.4 2,-0.0 -2,-0.0 -0.997 17.5 178.9-144.0 131.5 19.3 -54.3 -35.1 5 837 A E - 0 0 135 -2,-0.4 2,-0.7 0, 0.0 -2,-0.0 -0.960 9.4-166.0-133.5 117.3 21.1 -54.3 -31.7 6 838 A D + 0 0 96 -2,-0.4 -2,-0.0 1,-0.1 0, 0.0 -0.901 26.5 149.6-106.0 110.2 20.6 -51.4 -29.2 7 839 A R + 0 0 202 -2,-0.7 -1,-0.1 1,-0.2 3,-0.0 -0.032 64.9 65.1-124.8 28.5 23.1 -51.3 -26.4 8 840 A D > + 0 0 55 3,-0.1 3,-1.7 1,-0.0 -1,-0.2 -0.617 49.6 174.5-147.2 86.5 23.1 -47.5 -25.9 9 841 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.0 0, 0.0 -3,-0.0 0.410 77.2 73.8 -72.5 3.9 19.8 -46.0 -24.8 10 842 A T T 3 S+ 0 0 43 73,-0.1 74,-2.7 1,-0.1 2,-0.6 0.333 80.1 83.8 -91.9 3.8 21.6 -42.7 -24.6 11 843 A Q B < -a 84 0A 101 -3,-1.7 2,-0.4 72,-0.2 74,-0.2 -0.933 67.9-161.9-109.4 111.3 21.6 -42.4 -28.4 12 844 A F - 0 0 12 72,-3.0 74,-0.5 -2,-0.6 2,-0.4 -0.798 17.1-126.5 -96.6 130.5 18.3 -41.1 -29.7 13 845 A E > - 0 0 91 -2,-0.4 3,-1.6 1,-0.1 4,-0.5 -0.656 9.2-141.6 -80.9 125.4 17.5 -41.6 -33.4 14 846 A E G > S+ 0 0 80 -2,-0.4 3,-1.3 1,-0.3 -1,-0.1 0.842 98.9 59.6 -52.4 -42.1 16.6 -38.4 -35.3 15 847 A R G 3 S+ 0 0 160 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.738 106.8 47.6 -64.5 -22.8 13.9 -40.1 -37.3 16 848 A H G < S+ 0 0 12 -3,-1.6 21,-2.7 20,-0.0 2,-0.8 0.439 87.9 95.4 -96.6 -1.7 11.9 -41.0 -34.1 17 849 A L E < -B 36 0A 20 -3,-1.3 2,-0.4 -4,-0.5 19,-0.2 -0.818 59.3-169.5 -95.4 109.9 12.2 -37.6 -32.4 18 850 A K E -B 35 0A 84 17,-3.2 17,-2.7 -2,-0.8 2,-0.1 -0.862 21.7-114.8-109.9 131.8 8.9 -35.7 -33.3 19 851 A F E +B 34 0A 120 -2,-0.4 15,-0.2 15,-0.2 3,-0.1 -0.329 39.1 159.5 -66.2 134.7 8.3 -32.0 -32.6 20 852 A L E - 0 0 68 13,-2.7 2,-0.3 1,-0.4 14,-0.2 0.648 61.3 -16.0-115.9 -40.6 5.7 -31.0 -30.0 21 853 A Q E -B 33 0A 104 12,-1.9 12,-3.8 0, 0.0 2,-0.4 -0.978 54.5-113.5-168.8 145.1 6.4 -27.4 -28.9 22 854 A Q E -B 32 0A 55 -2,-0.3 10,-0.2 10,-0.2 3,-0.1 -0.779 29.5-178.5 -85.5 133.4 9.0 -24.6 -28.8 23 855 A L E - 0 0 72 8,-2.7 2,-0.3 -2,-0.4 9,-0.2 0.802 48.6 -53.2-105.2 -40.2 10.1 -24.0 -25.2 24 856 A G E -B 31 0A 31 7,-1.7 7,-2.8 2,-0.0 2,-0.4 -0.971 35.8-119.4 176.5 173.4 12.6 -21.2 -25.3 25 857 A K E -B 30 0A 165 -2,-0.3 5,-0.3 5,-0.2 2,-0.1 -0.996 23.1-177.9-133.6 137.4 15.8 -19.6 -26.6 26 858 A G - 0 0 56 3,-2.8 5,-0.0 -2,-0.4 -2,-0.0 -0.132 51.9 -67.0-108.4-149.4 18.9 -18.5 -24.8 27 859 A N S S+ 0 0 134 1,-0.1 3,-0.0 -2,-0.1 -2,-0.0 0.949 126.9 3.0 -69.8 -50.8 22.1 -16.8 -25.8 28 860 A F S S+ 0 0 109 25,-0.1 25,-2.5 31,-0.0 26,-0.5 0.323 126.7 45.3-123.3 2.1 23.5 -19.6 -28.0 29 861 A G E - C 0 52A 9 23,-0.3 -3,-2.8 24,-0.1 2,-0.3 -0.878 54.2-149.7-142.5 171.1 20.8 -22.3 -27.9 30 862 A S E -BC 25 51A 5 21,-2.1 21,-2.3 -2,-0.3 2,-0.4 -0.967 13.5-145.8-140.1 156.6 17.1 -23.1 -28.2 31 863 A V E -BC 24 50A 38 -7,-2.8 -8,-2.7 -2,-0.3 -7,-1.7 -0.984 12.4-173.9-130.1 136.4 15.0 -25.8 -26.6 32 864 A E E -BC 22 49A 39 17,-2.4 17,-3.0 -2,-0.4 2,-0.5 -0.897 25.6-123.6-122.8 152.8 12.0 -27.7 -28.0 33 865 A M E +BC 21 48A 28 -12,-3.8 -13,-2.7 -2,-0.3 -12,-1.9 -0.872 41.3 173.4 -90.8 130.8 9.6 -30.2 -26.5 34 866 A C E -BC 19 47A 5 13,-2.9 13,-3.0 -2,-0.5 2,-0.4 -0.873 31.0-129.9-133.4 163.6 9.6 -33.5 -28.5 35 867 A R E -BC 18 46A 46 -17,-2.7 -17,-3.2 -2,-0.3 2,-0.7 -0.966 16.4-146.3-110.5 133.5 8.1 -37.0 -28.4 36 868 A Y E +BC 17 45A 31 9,-2.7 9,-0.6 -2,-0.4 -19,-0.2 -0.903 25.7 170.1-102.5 111.5 10.5 -40.0 -28.9 37 869 A D > + 0 0 7 -21,-2.7 3,-1.5 -2,-0.7 5,-0.2 -0.641 12.9 157.9-127.5 68.6 8.4 -42.7 -30.7 38 870 A P T 3 S+ 0 0 61 0, 0.0 -1,-0.1 0, 0.0 6,-0.1 0.811 79.5 56.1 -67.9 -27.5 10.7 -45.5 -31.9 39 871 A L T 3 S- 0 0 142 4,-0.2 5,-0.1 -23,-0.1 -2,-0.0 0.406 102.0-138.8 -82.1 1.0 7.7 -48.0 -32.1 40 872 A Q < + 0 0 109 -3,-1.5 4,-0.1 1,-0.1 -3,-0.0 0.676 65.7 124.0 52.8 27.7 6.0 -45.4 -34.5 41 873 A D S S- 0 0 87 2,-0.3 -1,-0.1 0, 0.0 3,-0.1 0.082 89.6 -98.8-105.2 22.6 2.6 -45.9 -32.8 42 874 A N S S+ 0 0 124 1,-0.3 2,-0.3 -5,-0.2 -5,-0.0 0.716 96.9 96.2 65.5 22.9 2.0 -42.2 -31.9 43 875 A T + 0 0 80 -8,-0.0 -2,-0.3 2,-0.0 -1,-0.3 -0.922 38.4 114.1-133.2 163.1 3.2 -42.9 -28.3 44 876 A G - 0 0 39 -2,-0.3 -7,-0.2 -7,-0.1 2,-0.1 -0.820 64.5 -54.4 153.8 168.4 6.5 -42.4 -26.5 45 877 A E E -C 36 0A 88 -9,-0.6 -9,-2.7 -2,-0.2 2,-0.4 -0.403 49.0-125.9 -70.8 146.1 8.2 -40.4 -23.8 46 878 A V E +C 35 0A 62 -11,-0.2 53,-0.7 -2,-0.1 2,-0.3 -0.771 37.3 178.1 -90.7 137.2 8.1 -36.6 -23.9 47 879 A V E -CD 34 98A 0 -13,-3.0 -13,-2.9 -2,-0.4 2,-0.4 -0.922 31.1-119.0-139.3 159.0 11.6 -35.0 -23.8 48 880 A A E -CD 33 97A 9 49,-2.9 49,-2.9 -2,-0.3 2,-0.5 -0.853 28.9-159.7 -99.7 138.3 13.3 -31.6 -23.9 49 881 A V E -CD 32 96A 2 -17,-3.0 -17,-2.4 -2,-0.4 2,-0.4 -0.975 4.2-163.9-128.2 116.7 15.7 -31.1 -26.7 50 882 A K E +CD 31 95A 40 45,-2.5 45,-2.7 -2,-0.5 2,-0.3 -0.848 11.6 177.1-101.3 136.6 18.5 -28.5 -26.8 51 883 A K E -CD 30 94A 34 -21,-2.3 -21,-2.1 -2,-0.4 2,-0.3 -0.964 29.8-110.6-136.2 151.8 20.3 -27.5 -30.0 52 884 A L E -C 29 0A 20 41,-0.6 3,-0.3 -2,-0.3 -23,-0.3 -0.629 11.0-147.1 -83.2 136.5 23.0 -24.9 -30.7 53 885 A Q S S+ 0 0 116 -25,-2.5 2,-0.4 -2,-0.3 -1,-0.1 0.940 92.6 14.8 -61.6 -47.6 22.1 -21.8 -32.8 54 886 A H - 0 0 126 -26,-0.5 2,-2.4 2,-0.1 -1,-0.3 -0.888 69.4-151.3-139.3 102.5 25.6 -21.7 -34.4 55 887 A S + 0 0 53 -2,-0.4 2,-0.1 -3,-0.3 -3,-0.0 -0.351 34.3 160.7 -74.9 64.6 28.0 -24.7 -34.1 56 888 A T > - 0 0 42 -2,-2.4 4,-3.0 1,-0.1 5,-0.3 -0.374 58.5-101.9 -71.7 163.0 31.3 -22.8 -34.2 57 889 A E H > S+ 0 0 146 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.934 125.0 44.7 -53.8 -44.0 34.3 -24.6 -32.9 58 890 A E H > S+ 0 0 129 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.934 114.3 45.9 -66.3 -50.4 34.0 -22.6 -29.7 59 891 A H H > S+ 0 0 37 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.878 115.1 48.2 -63.2 -38.7 30.2 -22.9 -29.2 60 892 A L H X S+ 0 0 52 -4,-3.0 4,-2.9 2,-0.2 -1,-0.2 0.890 108.9 52.7 -69.0 -41.9 30.3 -26.6 -29.9 61 893 A R H X S+ 0 0 166 -4,-2.2 4,-1.8 -5,-0.3 -2,-0.2 0.934 112.7 45.7 -56.2 -45.9 33.2 -27.2 -27.5 62 894 A D H X S+ 0 0 91 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.861 112.1 51.3 -65.5 -39.5 31.2 -25.4 -24.8 63 895 A F H X S+ 0 0 2 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.917 108.6 50.4 -64.6 -45.2 28.1 -27.4 -25.7 64 896 A E H X S+ 0 0 112 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.868 110.3 51.2 -61.1 -36.0 29.9 -30.7 -25.5 65 897 A R H X S+ 0 0 92 -4,-1.8 4,-2.5 -5,-0.2 -2,-0.2 0.904 108.8 51.1 -65.6 -41.3 31.3 -29.6 -22.0 66 898 A E H X S+ 0 0 19 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.894 110.8 49.0 -59.8 -43.7 27.7 -28.8 -20.9 67 899 A I H X S+ 0 0 15 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.930 111.0 48.8 -63.4 -48.2 26.5 -32.2 -22.0 68 900 A E H X S+ 0 0 126 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.912 112.8 49.8 -57.4 -42.9 29.4 -34.0 -20.2 69 901 A I H < S+ 0 0 2 -4,-2.5 4,-0.5 2,-0.2 3,-0.3 0.961 112.9 44.3 -61.3 -51.5 28.6 -32.0 -17.1 70 902 A L H >< S+ 0 0 5 -4,-2.7 3,-1.4 1,-0.2 11,-0.4 0.907 111.8 53.9 -62.6 -42.1 24.9 -32.8 -17.1 71 903 A K H 3< S+ 0 0 114 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.849 104.1 56.1 -59.3 -36.0 25.6 -36.4 -17.9 72 904 A S T 3< S+ 0 0 42 -4,-1.8 2,-0.5 -3,-0.3 -1,-0.3 0.578 95.0 85.5 -73.9 -10.8 27.9 -36.6 -14.8 73 905 A L < + 0 0 8 -3,-1.4 8,-0.4 -4,-0.5 2,-0.3 -0.831 45.6 169.9-101.6 127.6 25.1 -35.4 -12.5 74 906 A Q + 0 0 166 -2,-0.5 2,-0.3 6,-0.1 5,-0.1 -0.822 28.9 123.6-134.6 97.1 22.5 -37.8 -11.0 75 907 A H > - 0 0 58 3,-0.4 3,-1.7 -2,-0.3 56,-0.0 -0.992 65.3-118.1-156.5 143.6 20.3 -36.0 -8.3 76 908 A D T 3 S+ 0 0 98 -2,-0.3 4,-0.1 1,-0.3 55,-0.1 0.734 114.3 47.9 -56.0 -26.0 16.6 -35.5 -7.7 77 909 A N T 3 S+ 0 0 12 50,-0.1 83,-2.8 82,-0.1 2,-0.4 0.001 97.2 80.1-111.2 29.1 17.0 -31.7 -7.9 78 910 A I B < S-f 160 0B 5 -3,-1.7 -3,-0.4 81,-0.3 83,-0.2 -1.000 92.8 -99.7-132.2 130.9 19.1 -31.5 -11.0 79 911 A V - 0 0 8 81,-2.3 2,-0.4 -2,-0.4 -6,-0.1 -0.200 47.9-110.3 -51.0 132.5 17.5 -31.7 -14.5 80 912 A K - 0 0 118 -4,-0.1 18,-2.0 -6,-0.1 2,-0.3 -0.537 19.0-141.5 -79.3 122.3 17.9 -35.3 -15.9 81 913 A Y E + E 0 97A 36 -8,-0.4 16,-0.2 -11,-0.4 3,-0.1 -0.627 23.9 171.8 -67.9 133.4 20.2 -36.1 -18.8 82 914 A K E - 0 0 55 14,-2.5 2,-0.3 1,-0.4 15,-0.2 0.651 48.6 -86.3-112.8 -36.7 18.7 -38.7 -21.1 83 915 A G E - E 0 96A 0 13,-1.9 13,-3.0 -72,-0.0 -1,-0.4 -0.997 41.4 -71.4 164.0-160.1 21.1 -38.7 -24.0 84 916 A V E -aE 11 95A 9 -74,-2.7 -72,-3.0 -2,-0.3 2,-0.4 -0.918 20.2-149.8-130.1 158.2 22.1 -37.2 -27.3 85 917 A C E - E 0 94A 0 9,-2.3 9,-2.3 -2,-0.3 2,-1.1 -0.996 7.6-153.9-125.9 123.1 20.8 -37.1 -30.9 86 918 A Y > + 0 0 82 -74,-0.5 4,-0.9 -2,-0.4 7,-0.2 -0.741 33.2 178.9 -96.5 85.2 23.3 -36.7 -33.8 87 919 A S H >> + 0 0 2 -2,-1.1 4,-1.5 5,-0.3 5,-1.4 -0.055 48.0 51.1 -84.4-178.5 20.9 -35.1 -36.3 88 920 A A H 45S- 0 0 47 1,-0.2 3,-0.4 2,-0.2 -1,-0.2 0.916 140.8 -47.4 54.1 48.0 21.3 -33.9 -39.9 89 921 A G H 45S- 0 0 73 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.2 0.879 110.7 -52.9 59.7 39.3 22.9 -37.2 -40.9 90 922 A R H <5S+ 0 0 150 -4,-0.9 -1,-0.2 2,-0.1 -2,-0.2 0.703 119.2 108.3 70.3 25.3 25.1 -37.0 -37.8 91 923 A R T <5S+ 0 0 209 -4,-1.5 2,-0.3 -3,-0.4 -3,-0.2 0.166 72.8 51.8-115.4 15.7 26.5 -33.5 -38.6 92 924 A N S - 0 0 10 -2,-0.5 3,-1.7 1,-0.1 52,-0.2 -0.897 7.3-152.1-107.3 107.4 9.6 -30.4 -16.8 101 933 A P T 3 S+ 0 0 70 0, 0.0 52,-0.2 0, 0.0 -1,-0.1 0.680 86.1 53.5 -56.5 -27.6 5.9 -29.4 -17.3 102 934 A Y T 3 S- 0 0 90 50,-1.9 6,-0.1 1,-0.2 51,-0.1 0.445 91.6-150.4 -97.1 3.7 5.8 -26.2 -15.2 103 935 A G < + 0 0 29 -3,-1.7 49,-2.3 49,-0.4 -1,-0.2 -0.275 52.3 4.2 69.5-151.1 8.8 -24.4 -16.9 104 936 A S B > -G 151 0B 16 47,-0.2 4,-3.0 1,-0.1 47,-0.3 -0.369 62.0-128.3 -74.6 149.6 11.0 -22.0 -15.1 105 937 A L H > S+ 0 0 0 45,-3.0 4,-2.8 42,-0.8 5,-0.3 0.892 111.0 58.3 -58.3 -39.8 10.6 -21.2 -11.4 106 938 A R H > S+ 0 0 96 41,-1.4 4,-1.3 44,-0.4 -1,-0.2 0.926 112.0 39.1 -56.5 -48.1 10.5 -17.5 -12.3 107 939 A D H > S+ 0 0 63 40,-0.2 4,-2.4 2,-0.2 5,-0.2 0.922 114.0 54.5 -69.0 -44.6 7.5 -18.0 -14.6 108 940 A Y H X S+ 0 0 3 -4,-3.0 4,-2.6 1,-0.2 -2,-0.2 0.916 108.7 48.7 -53.4 -48.7 5.8 -20.6 -12.2 109 941 A L H < S+ 0 0 0 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.866 113.6 47.6 -59.7 -39.3 5.9 -18.1 -9.3 110 942 A Q H < S+ 0 0 91 -4,-1.3 3,-0.3 -5,-0.3 -1,-0.2 0.880 123.4 30.6 -69.4 -40.8 4.5 -15.3 -11.5 111 943 A K H < S+ 0 0 144 -4,-2.4 -2,-0.2 1,-0.2 3,-0.2 0.602 122.0 43.5 -99.9 -15.7 1.6 -17.5 -13.0 112 944 A H >< + 0 0 47 -4,-2.6 3,-2.1 -5,-0.2 -1,-0.2 -0.098 62.8 130.9-126.1 35.5 0.7 -20.0 -10.2 113 945 A K G > + 0 0 145 1,-0.3 3,-1.5 -3,-0.3 -1,-0.1 0.754 65.8 71.0 -62.9 -22.9 0.8 -17.8 -7.1 114 946 A E G 3 S+ 0 0 132 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.720 103.3 45.1 -60.5 -18.7 -2.7 -19.3 -6.2 115 947 A R G < S+ 0 0 84 -3,-2.1 2,-0.5 -6,-0.1 -1,-0.3 0.320 99.0 89.4-105.4 0.3 -0.7 -22.5 -5.4 116 948 A I < + 0 0 17 -3,-1.5 2,-0.2 -4,-0.1 39,-0.0 -0.912 39.7 158.4-121.9 122.1 2.3 -20.9 -3.5 117 949 A D > - 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0 0 11 -2,-0.3 4,-1.8 -25,-0.2 3,-0.2 -0.938 65.8 -82.2-163.3 171.9 33.7 -20.1 -6.4 201 1033 A V H > S+ 0 0 58 -27,-0.4 4,-1.8 -2,-0.3 5,-0.1 0.913 129.2 56.1 -54.7 -40.4 31.2 -22.1 -4.3 202 1034 A A H > S+ 0 0 19 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.841 103.4 51.7 -64.6 -33.0 31.0 -18.9 -2.2 203 1035 A S H > S+ 0 0 3 -3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.855 107.6 53.2 -71.5 -31.9 30.0 -16.8 -5.2 204 1036 A D H X S+ 0 0 2 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.855 106.5 53.8 -64.7 -35.7 27.2 -19.4 -5.9 205 1037 A V H X S+ 0 0 1 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.923 106.7 51.2 -64.7 -45.8 26.1 -18.9 -2.2 206 1038 A W H X S+ 0 0 7 -4,-2.0 4,-1.3 2,-0.2 3,-0.4 0.950 112.3 45.6 -50.6 -54.7 25.9 -15.1 -2.8 207 1039 A S H X S+ 0 0 7 -4,-2.2 4,-2.4 1,-0.2 3,-0.2 0.891 106.6 59.4 -61.3 -38.2 23.7 -15.7 -5.9 208 1040 A F H X S+ 0 0 1 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.884 101.3 56.5 -54.1 -38.6 21.7 -18.3 -3.9 209 1041 A G H X S+ 0 0 0 -4,-1.8 4,-2.2 -3,-0.4 -1,-0.2 0.895 106.4 48.3 -59.8 -40.8 20.9 -15.4 -1.6 210 1042 A V H X S+ 0 0 2 -4,-1.3 4,-2.8 -3,-0.2 -2,-0.2 0.888 109.4 53.8 -67.5 -38.1 19.5 -13.4 -4.5 211 1043 A V H X S+ 0 0 1 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.915 108.3 49.5 -58.4 -43.9 17.5 -16.5 -5.5 212 1044 A L H X S+ 0 0 2 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.919 110.5 50.1 -64.3 -43.3 16.0 -16.6 -2.0 213 1045 A Y H X S+ 0 0 2 -4,-2.2 4,-1.2 1,-0.2 -2,-0.2 0.930 109.2 51.9 -55.9 -50.3 15.2 -12.9 -2.3 214 1046 A E H ><>S+ 0 0 5 -4,-2.8 5,-1.1 1,-0.2 3,-0.5 0.904 107.7 52.7 -53.6 -45.1 13.5 -13.6 -5.7 215 1047 A L H ><5S+ 0 0 0 -4,-2.4 3,-1.4 1,-0.2 -1,-0.2 0.945 109.9 46.8 -59.1 -45.9 11.4 -16.3 -4.2 216 1048 A F H 3<5S+ 0 0 6 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.595 107.0 57.2 -81.4 -8.5 10.1 -14.1 -1.3 217 1049 A T T X<5S- 0 0 8 -4,-1.2 3,-1.4 -3,-0.5 -1,-0.3 0.499 99.8-137.6 -84.9 -8.4 9.2 -11.2 -3.8 218 1050 A Y T < 5 - 0 0 50 -3,-1.4 -3,-0.2 -4,-0.5 -2,-0.1 0.767 57.8 -74.3 52.3 30.5 7.0 -13.7 -5.7 219 1051 A I T 3 S+ 0 0 196 -2,-0.3 3,-0.8 1,-0.3 6,-0.2 0.752 110.6 28.1 -23.9 -72.7 6.9 -6.4 -11.2 222 1054 A S G 3 S+ 0 0 67 1,-0.2 -1,-0.3 5,-0.1 -2,-0.0 0.333 109.4 71.7 -86.8 7.1 8.9 -3.7 -9.5 223 1055 A K G < + 0 0 62 -3,-2.5 -1,-0.2 -6,-0.1 -2,-0.2 0.435 65.2 120.6-105.1 -0.5 10.6 -5.9 -6.8 224 1056 A S S <> S- 0 0 39 -3,-0.8 4,-2.9 -4,-0.5 5,-0.3 -0.177 76.9-108.4 -63.1 154.1 13.1 -7.8 -9.1 225 1057 A P H > S+ 0 0 1 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.929 120.7 47.5 -52.0 -45.9 16.9 -7.5 -8.3 226 1058 A P H > S+ 0 0 42 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.935 113.8 47.7 -62.3 -40.0 17.5 -5.4 -11.4 227 1059 A A H > S+ 0 0 35 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.928 115.9 43.2 -64.7 -44.9 14.5 -3.1 -10.6 228 1060 A E H X S+ 0 0 14 -4,-2.9 4,-2.1 2,-0.2 -1,-0.2 0.916 115.0 48.0 -69.3 -44.7 15.5 -2.6 -7.0 229 1061 A F H X S+ 0 0 10 -4,-2.7 4,-2.9 -5,-0.3 5,-0.2 0.917 111.5 51.0 -60.3 -42.8 19.2 -2.1 -7.6 230 1062 A M H X S+ 0 0 27 -4,-2.3 4,-3.2 -5,-0.3 7,-0.2 0.884 107.8 52.9 -65.4 -37.6 18.4 0.4 -10.4 231 1063 A R H < S+ 0 0 137 -4,-1.9 4,-0.3 -5,-0.2 -1,-0.2 0.934 114.0 43.2 -56.6 -47.7 16.1 2.4 -8.1 232 1064 A M H < S+ 0 0 61 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.892 120.1 41.3 -66.2 -43.1 19.0 2.5 -5.5 233 1065 A I H < S- 0 0 12 -4,-2.9 -2,-0.2 -5,-0.1 -1,-0.2 0.861 129.0 -83.2 -72.7 -39.8 21.6 3.4 -8.2 234 1066 A G >< - 0 0 22 -4,-3.2 3,-1.8 -5,-0.2 -3,-0.2 0.115 29.7-124.4 124.5 112.9 19.5 5.8 -10.1 235 1067 A N T 3 S+ 0 0 110 -4,-0.3 -4,-0.1 1,-0.3 -5,-0.1 0.689 105.4 54.3 -59.0 -26.7 17.0 4.7 -12.8 236 1068 A D T 3 S+ 0 0 154 -6,-0.1 -1,-0.3 2,-0.1 -2,-0.0 0.495 78.8 115.4 -90.1 -4.4 18.5 6.9 -15.6 237 1069 A K < - 0 0 65 -3,-1.8 2,-0.3 -7,-0.2 -3,-0.1 -0.357 46.7-169.5 -66.1 145.6 22.1 5.6 -15.4 238 1070 A Q > - 0 0 163 -2,-0.0 3,-1.2 4,-0.0 4,-0.2 -0.939 36.5 -10.5-136.3 157.1 23.3 3.7 -18.4 239 1071 A G T >> S- 0 0 53 -2,-0.3 3,-1.5 1,-0.2 4,-0.8 -0.173 122.8 -5.7 62.0-142.8 26.2 1.5 -19.5 240 1072 A Q H 3> S+ 0 0 123 1,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.713 123.4 73.2 -59.0 -22.9 29.3 1.1 -17.4 241 1073 A M H <> S+ 0 0 92 -3,-1.2 4,-2.2 1,-0.2 -1,-0.3 0.863 93.2 55.0 -62.0 -35.4 28.0 3.8 -15.0 242 1074 A I H <> S+ 0 0 31 -3,-1.5 4,-2.6 -4,-0.2 -1,-0.2 0.949 110.3 45.4 -59.8 -47.3 25.5 1.2 -13.7 243 1075 A V H X S+ 0 0 27 -4,-0.8 4,-2.3 2,-0.2 -2,-0.2 0.887 110.3 53.3 -64.0 -44.2 28.3 -1.2 -13.0 244 1076 A F H X S+ 0 0 122 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.925 114.7 42.1 -56.4 -48.2 30.5 1.5 -11.3 245 1077 A H H X S+ 0 0 79 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.883 111.2 54.3 -71.3 -37.2 27.6 2.4 -9.0 246 1078 A L H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.917 110.5 47.2 -61.3 -42.4 26.6 -1.2 -8.3 247 1079 A I H X S+ 0 0 33 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.945 113.4 46.7 -66.3 -46.1 30.1 -2.1 -7.2 248 1080 A E H X S+ 0 0 108 -4,-2.0 4,-1.2 -5,-0.2 -2,-0.2 0.920 113.1 51.3 -61.9 -43.5 30.5 0.9 -4.9 249 1081 A L H <>S+ 0 0 34 -4,-2.6 5,-2.8 1,-0.2 3,-0.5 0.942 113.7 42.8 -55.1 -53.8 27.0 0.3 -3.4 250 1082 A L H ><5S+ 0 0 4 -4,-2.6 3,-1.6 1,-0.2 -2,-0.2 0.879 108.3 58.1 -65.4 -41.5 27.8 -3.4 -2.6 251 1083 A K H 3<5S+ 0 0 118 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.771 109.8 46.0 -59.0 -30.1 31.3 -2.7 -1.3 252 1084 A N T 3<5S- 0 0 113 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 -0.101 128.6 -90.4-109.0 32.5 29.8 -0.3 1.3 253 1085 A N T < 5 + 0 0 121 -3,-1.6 2,-0.3 1,-0.3 -3,-0.2 0.594 68.9 155.3 75.5 16.6 26.9 -2.6 2.5 254 1086 A G < + 0 0 22 -5,-2.8 2,-0.3 -6,-0.2 -1,-0.3 -0.588 22.4 172.2 -67.7 133.6 24.1 -1.5 0.1 255 1087 A R - 0 0 40 -2,-0.3 16,-0.0 -26,-0.0 -5,-0.0 -0.976 40.0 -86.9-145.3 156.2 21.7 -4.5 -0.2 256 1088 A L - 0 0 2 -2,-0.3 2,-0.0 1,-0.1 -27,-0.0 -0.350 57.0-109.5 -56.3 142.5 18.3 -5.5 -1.6 257 1089 A P - 0 0 45 0, 0.0 -1,-0.1 0, 0.0 -29,-0.0 -0.286 36.0 -87.2 -76.1 161.8 15.6 -4.6 0.9 258 1090 A R - 0 0 120 1,-0.1 3,-0.1 4,-0.0 6,-0.1 -0.581 52.4-116.0 -64.8 122.5 13.6 -7.2 3.0 259 1091 A P > - 0 0 10 0, 0.0 3,-2.2 0, 0.0 -42,-0.1 -0.284 38.3 -89.4 -60.4 148.0 10.6 -8.2 0.8 260 1092 A D T 3 S+ 0 0 133 1,-0.3 0, 0.0 -43,-0.1 0, 0.0 -0.375 114.5 11.9 -58.6 130.7 7.2 -7.3 2.1 261 1093 A G T 3 S+ 0 0 57 1,-0.2 -1,-0.3 -3,-0.1 -44,-0.0 0.414 91.7 139.9 81.0 -0.2 5.9 -10.2 4.3 262 1094 A C < - 0 0 1 -3,-2.2 -1,-0.2 1,-0.1 5,-0.1 -0.654 57.7-114.9 -79.9 124.4 9.3 -11.9 4.4 263 1095 A P >> - 0 0 41 0, 0.0 4,-2.3 0, 0.0 3,-1.1 -0.265 19.7-122.9 -56.4 139.7 10.1 -13.3 7.9 264 1096 A D H 3> S+ 0 0 118 1,-0.3 4,-2.4 2,-0.2 5,-0.1 0.836 112.0 55.4 -54.4 -36.2 13.1 -11.7 9.6 265 1097 A E H 3> S+ 0 0 92 2,-0.2 4,-1.0 1,-0.2 -1,-0.3 0.768 107.5 48.3 -71.8 -26.9 14.9 -15.1 9.9 266 1098 A I H <> S+ 0 0 3 -3,-1.1 4,-1.8 2,-0.2 -2,-0.2 0.886 111.8 49.5 -74.8 -41.9 14.6 -15.7 6.1 267 1099 A Y H X S+ 0 0 50 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.891 105.8 58.2 -61.4 -38.3 15.9 -12.2 5.5 268 1100 A M H X S+ 0 0 99 -4,-2.4 4,-2.2 -5,-0.2 -1,-0.2 0.870 103.6 52.3 -57.2 -39.9 18.8 -13.0 7.9 269 1101 A I H X S+ 0 0 8 -4,-1.0 4,-1.9 2,-0.2 -1,-0.2 0.943 110.2 48.2 -61.2 -47.8 19.7 -16.0 5.7 270 1102 A M H X S+ 0 0 0 -4,-1.8 4,-1.7 1,-0.2 -2,-0.2 0.928 111.3 50.0 -54.6 -49.9 19.8 -13.7 2.6 271 1103 A T H < S+ 0 0 55 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.856 108.8 51.8 -63.2 -37.7 22.0 -11.1 4.5 272 1104 A E H < S+ 0 0 97 -4,-2.2 3,-0.5 1,-0.2 -1,-0.2 0.831 108.4 51.4 -66.7 -34.4 24.4 -13.8 5.6 273 1105 A C H < S+ 0 0 0 -4,-1.9 2,-1.1 1,-0.2 -2,-0.2 0.848 102.1 64.2 -66.8 -33.9 24.8 -15.0 2.0 274 1106 A W S < S+ 0 0 6 -4,-1.7 2,-0.5 -5,-0.2 -1,-0.2 -0.319 71.9 140.7 -89.2 50.4 25.5 -11.4 1.0 275 1107 A N - 0 0 44 -2,-1.1 6,-0.1 -3,-0.5 -69,-0.1 -0.830 49.4-148.9 -93.2 126.7 28.7 -11.1 2.9 276 1108 A N S S+ 0 0 62 -2,-0.5 2,-0.9 -26,-0.1 -1,-0.1 0.825 86.8 82.1 -57.7 -32.8 31.6 -9.2 1.2 277 1109 A N S > S- 0 0 72 1,-0.2 3,-1.5 -3,-0.1 4,-0.4 -0.701 73.5-158.5 -78.9 105.8 33.9 -11.5 3.1 278 1110 A V G > S+ 0 0 44 -2,-0.9 3,-1.4 1,-0.3 -1,-0.2 0.882 87.6 53.2 -54.8 -45.7 33.9 -14.7 0.9 279 1111 A N G 3 S+ 0 0 154 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.639 102.7 59.5 -68.7 -14.8 35.1 -17.0 3.7 280 1112 A Q G < S+ 0 0 124 -3,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.500 78.5 105.0 -93.5 -5.8 32.3 -15.9 6.1 281 1113 A R S < S- 0 0 17 -3,-1.4 -8,-0.2 -4,-0.4 -9,-0.0 -0.487 79.2-107.3 -72.5 144.8 29.4 -16.9 3.8 282 1114 A P - 0 0 18 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.234 31.5-112.1 -67.1 163.7 27.6 -20.1 4.9 283 1115 A S > - 0 0 43 1,-0.1 4,-2.1 -78,-0.0 5,-0.1 -0.527 25.4-111.3 -86.5 163.2 28.0 -23.4 3.0 284 1116 A F H > S+ 0 0 9 2,-0.2 4,-2.7 1,-0.2 -151,-0.2 0.831 120.8 55.0 -64.4 -31.9 25.2 -25.0 1.1 285 1117 A R H > S+ 0 0 166 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.924 107.8 49.1 -64.7 -45.1 25.1 -27.8 3.7 286 1118 A D H > S+ 0 0 91 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.892 113.7 47.8 -54.6 -45.6 24.7 -25.2 6.5 287 1119 A L H X S+ 0 0 7 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.924 109.4 50.4 -67.8 -47.7 21.9 -23.6 4.4 288 1120 A A H X S+ 0 0 4 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.922 113.6 46.5 -53.9 -49.8 20.0 -26.9 3.7 289 1121 A L H X S+ 0 0 93 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.941 113.5 47.9 -59.6 -48.6 20.1 -27.8 7.4 290 1122 A R H X S+ 0 0 89 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.926 114.3 46.0 -58.8 -47.2 18.9 -24.4 8.6 291 1123 A V H X S+ 0 0 1 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.908 113.3 48.4 -66.6 -41.4 16.1 -24.3 6.0 292 1124 A D H X S+ 0 0 40 -4,-2.6 4,-2.5 -5,-0.2 -1,-0.2 0.835 110.8 51.9 -68.0 -30.8 14.9 -27.8 6.8 293 1125 A Q H X S+ 0 0 102 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.922 109.3 49.5 -70.0 -42.3 15.0 -27.0 10.6 294 1126 A I H X S+ 0 0 13 -4,-2.5 4,-0.6 1,-0.2 -2,-0.2 0.955 113.9 46.6 -56.4 -48.9 12.8 -23.9 9.9 295 1127 A R H >< S+ 0 0 73 -4,-2.5 3,-0.9 1,-0.2 -2,-0.2 0.901 113.4 48.4 -58.8 -44.4 10.5 -26.1 7.9 296 1128 A D H 3< S+ 0 0 131 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.779 99.8 65.8 -70.6 -29.3 10.4 -28.9 10.6 297 1129 A N H 3< S+ 0 0 127 -4,-2.1 -1,-0.2 -3,-0.2 -2,-0.2 0.642 79.7 102.7 -70.7 -15.5 9.8 -26.4 13.5 298 1130 A M S << S- 0 0 70 -3,-0.9 -3,-0.0 -4,-0.6 -4,-0.0 -0.446 87.7-114.5 -66.8 143.1 6.3 -25.6 12.0 299 1131 A A 0 0 121 1,-0.2 -1,-0.1 -2,-0.1 -3,-0.1 0.676 360.0 360.0 -52.7 -23.7 3.3 -27.3 13.8 300 1132 A G 0 0 106 -5,-0.1 -1,-0.2 0, 0.0 -4,-0.1 0.127 360.0 360.0-173.2 360.0 2.6 -29.3 10.6