==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 15-MAR-12 4E6D . COMPND 2 MOLECULE: TYROSINE-PROTEIN KINASE JAK2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.M.MURRAY . 576 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28255.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 404 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 89 15.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 35 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 193 33.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 0 0 2 1 1 2 2 0 0 2 0 2 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 4 2 0 4 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 . 4 0 2 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 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 1 840 A D 0 0 174 0, 0.0 3,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 -36.4 -25.2 -50.6 -12.8 2 841 A P - 0 0 36 0, 0.0 75,-0.6 0, 0.0 3,-0.1 -0.098 360.0 -87.6 -39.4 93.7 -22.3 -48.9 -14.7 3 842 A T - 0 0 106 -2,-0.2 73,-0.0 1,-0.1 72,-0.0 0.518 61.6-136.0 -3.3 45.7 -23.8 -49.1 -18.2 4 843 A Q - 0 0 74 -3,-0.3 2,-0.4 1,-0.1 74,-0.2 0.209 12.5-129.4 -21.0 125.9 -22.1 -52.5 -18.2 5 844 A F - 0 0 13 72,-2.0 2,-0.4 -3,-0.1 74,-0.4 -0.745 13.6-130.3 -89.6 130.7 -20.4 -52.9 -21.5 6 845 A E > - 0 0 91 -2,-0.4 3,-1.3 1,-0.1 4,-0.2 -0.679 11.4-137.5 -78.9 134.3 -21.2 -56.2 -23.4 7 846 A E G > S+ 0 0 94 -2,-0.4 3,-2.2 72,-0.3 -1,-0.1 0.885 99.2 62.8 -59.1 -41.6 -18.0 -57.9 -24.6 8 847 A R G 3 S+ 0 0 186 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.668 101.0 54.3 -60.5 -14.9 -19.4 -58.8 -28.0 9 848 A H G < S+ 0 0 18 -3,-1.3 21,-3.0 20,-0.0 2,-0.6 0.445 85.3 97.0-100.6 -0.5 -19.8 -55.1 -28.8 10 849 A L E < -A 29 0A 27 -3,-2.2 2,-0.6 -4,-0.2 19,-0.2 -0.794 59.4-161.7 -91.0 118.8 -16.2 -54.2 -28.1 11 850 A K E -A 28 0A 67 17,-2.4 17,-2.7 -2,-0.6 2,-0.2 -0.893 17.8-126.4-105.7 121.7 -14.1 -54.1 -31.3 12 851 A F E +A 27 0A 119 -2,-0.6 15,-0.2 15,-0.2 3,-0.1 -0.402 33.8 166.7 -64.8 129.6 -10.3 -54.3 -30.9 13 852 A L E - 0 0 81 13,-3.0 2,-0.3 1,-0.4 14,-0.2 0.775 59.6 -50.8-109.3 -52.0 -8.4 -51.6 -32.6 14 853 A R E -A 26 0A 138 12,-1.4 12,-3.8 0, 0.0 -1,-0.4 -0.965 56.8 -80.9-171.9 168.5 -4.9 -51.9 -31.1 15 854 A Q E -A 25 0A 71 -2,-0.3 10,-0.3 10,-0.3 3,-0.1 -0.552 29.5-175.8 -73.4 139.7 -2.9 -52.3 -28.0 16 855 A L E - 0 0 67 8,-3.1 2,-0.3 1,-0.3 9,-0.2 0.728 60.4 -27.7-100.3 -38.1 -2.1 -49.0 -26.1 17 856 A G E -A 24 0A 25 7,-1.8 7,-2.2 0, 0.0 -1,-0.3 -0.986 48.0-135.1-167.2 171.2 0.1 -50.4 -23.3 18 857 A K E +A 23 0A 137 -2,-0.3 5,-0.3 5,-0.3 2,-0.1 -0.971 25.3 149.8-138.9 154.9 1.3 -53.1 -21.0 19 858 A G - 0 0 46 3,-3.2 5,-0.0 -2,-0.3 -1,-0.0 -0.060 53.2 -21.5-110.2-143.8 2.2 -53.7 -17.3 20 859 A N S S- 0 0 61 -2,-0.1 3,-0.1 152,-0.1 -2,-0.0 -0.974 123.5 -33.5 107.4 6.6 2.5 -55.1 -14.8 21 860 A F S S+ 0 0 98 1,-0.3 25,-1.2 24,-0.1 26,-0.6 0.515 125.3 87.1 82.1 4.4 -0.0 -58.0 -15.1 22 861 A G E - B 0 45A 6 23,-0.3 -3,-3.2 24,-0.1 -1,-0.3 -0.881 53.5-169.9-127.4 159.1 -2.2 -55.6 -17.1 23 862 A S E -AB 18 44A 1 21,-2.1 21,-2.7 -2,-0.3 2,-0.4 -0.984 12.0-147.7-146.6 150.7 -2.7 -54.4 -20.7 24 863 A V E -AB 17 43A 25 -7,-2.2 -8,-3.1 -2,-0.3 -7,-1.8 -0.975 16.8-169.6-118.0 131.3 -4.8 -51.5 -22.1 25 864 A E E -AB 15 42A 31 17,-2.8 17,-3.0 -2,-0.4 2,-0.5 -0.902 23.7-126.3-117.8 149.6 -6.3 -51.7 -25.6 26 865 A M E +AB 14 41A 35 -12,-3.8 -13,-3.0 -2,-0.3 -12,-1.4 -0.834 42.8 169.0 -86.4 127.4 -8.0 -49.1 -27.8 27 866 A C E -AB 12 40A 5 13,-2.9 13,-3.3 -2,-0.5 2,-0.6 -0.972 36.1-126.8-136.7 158.4 -11.4 -50.5 -28.8 28 867 A R E -AB 11 39A 68 -17,-2.7 -17,-2.4 -2,-0.3 2,-0.9 -0.907 18.5-146.5-104.1 122.2 -14.6 -49.2 -30.4 29 868 A Y E +A 10 0A 32 9,-3.1 9,-0.4 -2,-0.6 -19,-0.2 -0.757 29.3 168.4 -86.6 105.8 -17.7 -49.8 -28.3 30 869 A D > + 0 0 0 -21,-3.0 3,-3.1 -2,-0.9 5,-0.2 -0.404 12.2 162.3-126.5 58.6 -20.2 -50.4 -31.1 31 870 A P T 3 S+ 0 0 51 0, 0.0 -1,-0.1 0, 0.0 -21,-0.1 0.661 81.4 50.5 -52.6 -28.6 -23.5 -51.8 -29.6 32 871 A L T 3 S- 0 0 129 -23,-0.1 -2,-0.1 0, 0.0 -23,-0.0 0.465 100.5-138.7 -90.0 -5.5 -25.6 -50.9 -32.8 33 872 A Q S < S+ 0 0 98 -3,-3.1 -3,-0.0 1,-0.1 -4,-0.0 0.847 74.6 109.7 56.0 34.7 -23.0 -52.6 -34.9 34 873 A D S S- 0 0 87 -4,-0.1 -1,-0.1 0, 0.0 -4,-0.0 0.175 94.9-105.0-122.9 11.4 -23.2 -49.8 -37.5 35 874 A N S S+ 0 0 96 -5,-0.2 -5,-0.1 1,-0.1 -6,-0.0 0.887 92.3 110.3 66.1 41.7 -19.8 -48.3 -36.8 36 875 A T + 0 0 89 2,-0.1 -6,-0.1 -8,-0.0 -1,-0.1 0.308 44.0 112.8-120.8 5.1 -21.1 -45.3 -34.8 37 876 A G S S- 0 0 13 1,-0.1 -7,-0.2 -9,-0.1 2,-0.1 -0.331 71.0 -99.8 -79.9 164.3 -19.9 -46.2 -31.3 38 877 A E - 0 0 96 -9,-0.4 -9,-3.1 -10,-0.1 2,-0.4 -0.432 30.9-114.3 -80.6 154.7 -17.3 -44.3 -29.4 39 878 A V E +B 28 0A 41 -11,-0.3 49,-0.6 -2,-0.1 2,-0.3 -0.745 42.2 178.4 -83.8 132.7 -13.7 -45.4 -29.1 40 879 A V E -BC 27 87A 0 -13,-3.3 -13,-2.9 -2,-0.4 2,-0.5 -0.856 30.3-113.4-131.0 168.1 -12.8 -46.3 -25.5 41 880 A A E -BC 26 86A 6 45,-2.9 45,-3.3 -2,-0.3 2,-0.5 -0.899 29.3-161.6-104.9 135.5 -9.7 -47.7 -23.6 42 881 A V E -BC 25 85A 1 -17,-3.0 -17,-2.8 -2,-0.5 2,-0.4 -0.964 2.9-163.0-123.5 121.5 -10.1 -51.1 -22.1 43 882 A K E +BC 24 84A 6 41,-2.9 41,-2.5 -2,-0.5 2,-0.3 -0.875 18.5 164.0-102.3 136.9 -7.8 -52.5 -19.4 44 883 A K E -BC 23 83A 69 -21,-2.7 -21,-2.1 -2,-0.4 2,-0.4 -0.938 43.5 -91.8-143.6 164.3 -7.6 -56.2 -18.7 45 884 A L E -B 22 0A 28 37,-0.6 3,-0.3 -2,-0.3 -23,-0.3 -0.674 24.8-151.5 -77.5 133.0 -5.4 -58.7 -16.9 46 885 A Q S S+ 0 0 64 -25,-1.2 2,-0.2 -2,-0.4 -24,-0.1 0.602 95.0 15.8 -80.8 -15.2 -2.8 -60.2 -19.3 47 886 A H S S- 0 0 156 -26,-0.6 2,-1.9 2,-0.1 -1,-0.3 -0.770 87.8-137.5-156.2 110.8 -2.9 -63.3 -17.2 48 887 A S + 0 0 71 -3,-0.3 5,-0.0 -2,-0.2 -3,-0.0 -0.406 28.9 172.9 -84.6 75.0 -5.9 -63.6 -14.8 49 888 A T > - 0 0 68 -2,-1.9 4,-1.2 1,-0.1 -2,-0.1 -0.257 40.9-124.0 -65.1 157.1 -4.6 -64.9 -11.5 50 889 A E H > S+ 0 0 144 2,-0.2 4,-1.4 1,-0.2 -1,-0.1 0.782 115.3 50.8 -78.1 -28.7 -7.3 -64.9 -8.7 51 890 A E H > S+ 0 0 78 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.892 110.6 47.8 -67.5 -43.1 -4.9 -62.8 -6.6 52 891 A H H > S+ 0 0 34 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.784 107.3 59.0 -65.8 -28.9 -4.5 -60.4 -9.5 53 892 A L H X S+ 0 0 23 -4,-1.2 4,-3.1 2,-0.2 -1,-0.2 0.907 104.5 49.3 -63.6 -44.3 -8.2 -60.4 -9.9 54 893 A R H X S+ 0 0 120 -4,-1.4 4,-1.8 2,-0.2 -2,-0.2 0.908 111.9 47.3 -62.9 -43.8 -8.6 -59.1 -6.4 55 894 A D H X S+ 0 0 43 -4,-1.6 4,-2.7 2,-0.2 -1,-0.2 0.901 112.5 50.8 -63.0 -42.4 -6.1 -56.4 -7.0 56 895 A F H X S+ 0 0 5 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.940 106.8 52.7 -63.8 -48.0 -7.8 -55.5 -10.2 57 896 A E H X S+ 0 0 103 -4,-3.1 4,-2.0 1,-0.2 -1,-0.2 0.921 112.6 46.9 -53.3 -43.3 -11.2 -55.3 -8.5 58 897 A R H X S+ 0 0 133 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.893 108.9 53.1 -64.8 -41.8 -9.6 -52.9 -6.0 59 898 A E H X S+ 0 0 18 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.921 109.3 50.3 -56.2 -42.5 -8.0 -50.9 -8.8 60 899 A I H X S+ 0 0 7 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.930 109.1 50.0 -65.8 -43.5 -11.4 -50.5 -10.4 61 900 A E H X S+ 0 0 117 -4,-2.0 4,-1.5 -5,-0.2 -1,-0.2 0.883 110.5 52.3 -62.7 -39.5 -13.1 -49.4 -7.2 62 901 A I H X S+ 0 0 13 -4,-2.2 4,-0.5 2,-0.2 3,-0.4 0.965 112.2 42.6 -58.1 -51.8 -10.3 -46.8 -6.7 63 902 A L H >< S+ 0 0 2 -4,-2.6 3,-1.7 1,-0.3 11,-0.3 0.934 111.7 56.0 -66.6 -40.7 -10.6 -45.3 -10.2 64 903 A K H 3< S+ 0 0 91 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.851 104.5 53.0 -55.7 -36.9 -14.4 -45.3 -9.9 65 904 A S H 3< S+ 0 0 46 -4,-1.5 2,-0.5 -3,-0.4 -1,-0.3 0.569 95.8 88.6 -78.7 -5.3 -14.2 -43.3 -6.6 66 905 A L << + 0 0 6 -3,-1.7 8,-0.4 -4,-0.5 2,-0.4 -0.834 45.2 166.7-102.2 125.4 -12.0 -40.6 -8.4 67 906 A Q + 0 0 167 -2,-0.5 2,-0.3 6,-0.1 5,-0.1 -0.894 25.4 124.2-135.9 108.7 -13.6 -37.6 -10.3 68 907 A H > - 0 0 57 3,-0.4 3,-1.7 -2,-0.4 52,-0.0 -0.985 66.5-112.9-164.0 149.4 -11.3 -34.8 -11.2 69 908 A D T 3 S+ 0 0 99 -2,-0.3 4,-0.1 1,-0.3 51,-0.1 0.751 118.0 46.2 -63.5 -24.3 -10.2 -32.9 -14.4 70 909 A N T 3 S+ 0 0 10 78,-0.1 79,-2.9 2,-0.1 2,-0.4 0.056 96.7 82.0-111.3 28.0 -6.7 -34.4 -14.1 71 910 A I B < S-e 149 0B 1 -3,-1.7 -3,-0.4 77,-0.3 79,-0.2 -0.999 89.4-106.7-127.8 130.8 -7.7 -38.1 -13.5 72 911 A V - 0 0 2 77,-2.7 2,-0.3 -2,-0.4 -6,-0.1 -0.192 45.0-105.4 -56.3 137.4 -8.6 -40.3 -16.4 73 912 A K - 0 0 121 -4,-0.1 14,-2.1 -6,-0.1 2,-0.3 -0.495 21.3-138.0 -74.0 130.0 -12.4 -41.0 -16.5 74 913 A Y E +D 86 0A 47 -8,-0.4 12,-0.2 -2,-0.3 3,-0.1 -0.649 22.8 176.2 -71.4 134.7 -13.9 -44.3 -15.4 75 914 A K E - 0 0 66 10,-3.2 2,-0.3 1,-0.4 11,-0.2 0.770 48.1 -79.6-111.4 -38.4 -16.6 -45.4 -17.8 76 915 A G E -D 85 0A 0 9,-1.7 9,-2.9 -72,-0.0 -1,-0.4 -0.983 42.6 -81.5 169.6-159.8 -17.6 -48.8 -16.5 77 916 A V E -D 84 0A 14 -75,-0.6 -72,-2.0 -2,-0.3 2,-0.4 -0.928 19.1-152.7-132.9 157.3 -16.8 -52.6 -16.5 78 917 A C E D 83 0A 0 5,-2.4 5,-2.6 -2,-0.3 -72,-0.1 -0.995 360.0 360.0-131.3 126.8 -17.2 -55.5 -18.9 79 918 A Y 0 0 136 -2,-0.4 -72,-0.3 -74,-0.4 3,-0.2 -0.910 360.0 360.0-134.4 360.0 -17.4 -59.1 -17.5 80 ! 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 81 924 A N 0 0 117 0, 0.0 2,-0.4 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 54.3 -12.9 -61.9 -17.9 82 925 A L - 0 0 30 -3,-0.2 -37,-0.6 -5,-0.1 2,-0.4 -0.628 360.0-176.7 -75.8 125.2 -13.1 -58.6 -15.9 83 926 A K E -CD 44 78A 26 -5,-2.6 -5,-2.4 -2,-0.4 2,-0.5 -0.968 19.3-142.6-124.0 141.9 -12.4 -55.5 -18.0 84 927 A L E -CD 43 77A 0 -41,-2.5 -41,-2.9 -2,-0.4 2,-0.5 -0.903 15.5-151.9-102.2 124.9 -12.2 -51.9 -17.0 85 928 A I E +CD 42 76A 0 -9,-2.9 -10,-3.2 -2,-0.5 -9,-1.7 -0.861 22.2 167.8-100.6 127.5 -13.5 -49.4 -19.5 86 929 A M E -CD 41 74A 11 -45,-3.3 -45,-2.9 -2,-0.5 -12,-0.2 -0.861 42.5 -84.7-129.4 165.0 -12.1 -45.9 -19.5 87 930 A E E -C 40 0A 25 -14,-2.1 2,-0.6 -2,-0.3 -47,-0.2 -0.414 44.3-123.4 -63.8 146.8 -12.2 -42.8 -21.7 88 931 A F - 0 0 55 -49,-0.6 -49,-0.1 -61,-0.1 -1,-0.1 -0.853 16.5-152.6 -90.2 120.7 -9.6 -42.9 -24.5 89 932 A L > - 0 0 7 -2,-0.6 3,-2.0 1,-0.1 52,-0.2 -0.893 9.1-149.5 -96.0 113.9 -7.3 -39.9 -24.5 90 933 A P T 3 S+ 0 0 84 0, 0.0 52,-0.1 0, 0.0 -1,-0.1 0.634 88.6 59.6 -67.3 -15.8 -6.2 -39.5 -28.1 91 934 A Y T 3 S- 0 0 102 50,-1.3 51,-0.1 1,-0.2 6,-0.1 0.542 95.4-149.9 -88.6 -6.1 -2.7 -38.0 -27.5 92 935 A G < - 0 0 23 -3,-2.0 49,-2.5 49,-0.4 -1,-0.2 -0.315 47.9 -4.1 72.7-157.3 -1.6 -41.1 -25.6 93 936 A S B > -F 140 0B 21 47,-0.2 4,-2.5 1,-0.1 47,-0.3 -0.366 60.8-126.1 -77.5 154.6 0.9 -41.0 -22.8 94 937 A L H > S+ 0 0 0 45,-3.3 4,-2.9 42,-0.6 5,-0.2 0.865 110.1 61.2 -64.7 -32.9 2.8 -37.8 -21.9 95 938 A R H > S+ 0 0 86 41,-1.2 4,-1.9 44,-0.4 -1,-0.2 0.954 110.6 35.7 -54.6 -53.2 6.0 -39.8 -22.3 96 939 A E H > S+ 0 0 94 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.886 116.2 56.3 -73.6 -37.3 5.4 -40.6 -26.0 97 940 A Y H X S+ 0 0 7 -4,-2.5 4,-1.4 1,-0.2 -1,-0.2 0.949 109.6 44.5 -57.7 -50.5 3.8 -37.2 -26.6 98 941 A L H X S+ 0 0 0 -4,-2.9 4,-1.0 1,-0.2 3,-0.3 0.903 110.2 55.6 -62.8 -37.7 6.8 -35.4 -25.3 99 942 A Q H < S+ 0 0 79 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.869 116.4 37.1 -60.2 -40.9 9.3 -37.6 -27.3 100 943 A K H < S+ 0 0 141 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.595 126.4 33.4 -92.9 -14.2 7.5 -36.8 -30.5 101 944 A H H >X S+ 0 0 64 -4,-1.4 3,-3.3 -3,-0.3 4,-1.0 0.251 71.0 127.0-127.7 16.7 6.6 -33.1 -30.0 102 945 A K T 3< S+ 0 0 83 -4,-1.0 3,-0.3 1,-0.3 -1,-0.1 0.758 72.8 57.5 -53.1 -28.9 9.5 -31.8 -28.0 103 946 A E T 34 S+ 0 0 176 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.649 110.4 45.1 -77.5 -12.1 10.2 -29.0 -30.4 104 947 A R T <4 S+ 0 0 148 -3,-3.3 2,-0.7 -6,-0.1 -1,-0.2 0.568 100.3 77.5 -97.4 -16.3 6.6 -27.8 -30.0 105 948 A I < - 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0 0 45 -2,-0.5 -2,-0.0 1,-0.1 4,-0.0 -0.628 20.3-105.5 -94.4 151.0 5.4 -57.1 -4.8 170 1013 A P S S- 0 0 95 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.281 81.0 -5.3 -67.1 150.8 6.6 -60.1 -6.8 171 1014 A G S S+ 0 0 68 2,-0.0 2,-0.4 -2,-0.0 -2,-0.0 -0.505 111.0 16.2 72.5-119.4 8.9 -59.6 -9.8 172 1015 A E - 0 0 185 -2,-0.4 -152,-0.1 2,-0.0 0, 0.0 -0.778 50.5-172.3-112.8 131.2 9.9 -56.2 -11.0 173 1016 A S - 0 0 37 -2,-0.4 2,-2.4 -4,-0.0 3,-0.2 -0.884 36.7-117.7-111.6 150.8 9.7 -52.7 -9.5 174 1017 A P > + 0 0 25 0, 0.0 3,-2.2 0, 0.0 4,-0.3 -0.426 47.6 168.2 -76.9 65.0 10.4 -49.2 -11.1 175 1018 A I G > + 0 0 33 -2,-2.4 3,-1.2 1,-0.3 8,-0.1 0.733 63.6 66.3 -56.4 -27.1 13.2 -48.8 -8.6 176 1019 A F G 3 S+ 0 0 23 1,-0.3 -1,-0.3 -3,-0.2 42,-0.0 0.553 105.4 44.2 -79.2 -3.1 14.7 -45.8 -10.3 177 1020 A W G < S+ 0 0 29 -3,-2.2 2,-0.3 2,-0.1 -1,-0.3 0.334 95.8 110.1-109.3 -0.8 11.6 -43.8 -9.4 178 1021 A Y < - 0 0 13 -3,-1.2 15,-0.1 -4,-0.3 5,-0.0 -0.576 69.0-121.3 -89.5 139.1 11.5 -45.1 -5.9 179 1022 A A >> - 0 0 0 -2,-0.3 4,-2.0 13,-0.1 3,-1.0 -0.358 32.9-109.3 -66.2 152.7 12.2 -43.2 -2.7 180 1023 A P H 3> S+ 0 0 20 0, 0.0 4,-3.1 0, 0.0 5,-0.2 0.884 120.0 50.7 -50.6 -47.5 15.0 -44.6 -0.5 181 1024 A E H 3> S+ 0 0 14 1,-0.2 6,-1.9 2,-0.2 4,-1.6 0.697 107.2 54.2 -70.9 -19.2 12.6 -45.8 2.2 182 1025 A S H <> S+ 0 0 5 -3,-1.0 4,-0.8 4,-0.3 -1,-0.2 0.874 114.0 42.2 -75.8 -37.4 10.5 -47.5 -0.5 183 1026 A L H < S+ 0 0 23 -4,-2.0 -2,-0.2 2,-0.1 -1,-0.1 0.891 125.3 33.9 -69.3 -44.3 13.7 -49.3 -1.6 184 1027 A T H < S+ 0 0 68 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.861 137.5 14.5 -86.3 -33.8 15.0 -50.1 1.9 185 1028 A E H < S- 0 0 88 -4,-1.6 -3,-0.2 -5,-0.2 -2,-0.1 0.374 92.3-119.1-124.3 -1.6 11.8 -50.6 3.9 186 1029 A S < + 0 0 31 -4,-0.8 -19,-2.1 1,-0.2 2,-0.5 0.820 61.1 152.9 62.6 33.5 9.0 -51.1 1.3 187 1030 A K E -I 166 0D 34 -6,-1.9 2,-0.4 -21,-0.2 -1,-0.2 -0.839 23.5-174.6-102.2 127.3 7.3 -48.0 2.7 188 1031 A F E +I 165 0D 6 -23,-2.3 -23,-2.7 -2,-0.5 2,-0.3 -0.951 17.0 145.9-122.4 140.4 5.0 -46.0 0.4 189 1032 A S > - 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0 0 43 -3,-1.6 -3,-0.2 -4,-0.3 3,-0.1 0.806 60.0 -67.3 53.5 32.9 12.4 -34.3 -22.7 208 1051 A I T 3 S+ 0 0 188 -2,-0.4 3,-1.7 1,-0.3 6,-0.3 0.897 99.5 50.9 -59.6 -48.4 17.0 -41.8 -23.8 211 1054 A S G 3 S+ 0 0 75 1,-0.3 -1,-0.3 5,-0.1 -2,-0.1 0.644 112.5 51.8 -65.3 -10.0 20.6 -41.5 -22.7 212 1055 A K G < S+ 0 0 60 -3,-1.8 -1,-0.3 -6,-0.1 -2,-0.2 0.444 79.0 125.9-105.8 -1.3 19.3 -39.2 -19.9 213 1056 A S S <> S- 0 0 26 -3,-1.7 4,-2.7 -4,-0.5 5,-0.2 -0.109 74.5-109.5 -55.6 155.5 16.6 -41.5 -18.5 214 1057 A P H > S+ 0 0 3 0, 0.0 4,-2.9 0, 0.0 5,-0.4 0.927 118.9 50.9 -53.6 -48.1 16.7 -42.2 -14.7 215 1058 A P H > S+ 0 0 40 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.960 112.5 46.6 -54.9 -51.8 17.8 -45.9 -15.3 216 1059 A A H > S+ 0 0 39 -6,-0.3 4,-2.0 2,-0.2 5,-0.1 0.900 116.5 44.1 -57.2 -47.4 20.6 -44.8 -17.7 217 1060 A E H X S+ 0 0 10 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.925 116.8 43.8 -64.9 -47.4 21.9 -42.1 -15.3 218 1061 A F H X S+ 0 0 7 -4,-2.9 4,-2.3 -5,-0.2 5,-0.2 0.891 113.8 51.8 -60.8 -42.1 21.6 -44.1 -12.1 219 1062 A M H X S+ 0 0 37 -4,-2.9 4,-2.2 -5,-0.4 -2,-0.2 0.889 110.0 50.4 -62.9 -40.0 23.2 -47.1 -13.8 220 1063 A R H < S+ 0 0 142 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.970 111.5 46.6 -65.5 -39.6 26.0 -44.9 -15.0 221 1064 A M H < S+ 0 0 61 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.830 118.3 42.4 -70.7 -35.4 26.6 -43.5 -11.5 222 1065 A I H < S- 0 0 22 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.806 118.3-109.1 -78.6 -33.6 26.5 -47.0 -9.9 223 1066 A G >< - 0 0 21 -4,-2.2 3,-0.6 -5,-0.2 -3,-0.1 0.217 10.7-119.4 102.4 130.2 28.6 -48.7 -12.7 224 1067 A N T 3 S+ 0 0 114 1,-0.3 -1,-0.1 -4,-0.1 -4,-0.1 0.079 105.6 81.7 -93.8 20.5 27.2 -51.2 -15.3 225 1068 A D T 3 S+ 0 0 100 -3,-0.1 2,-0.4 2,-0.1 -1,-0.3 0.222 74.3 126.1 -84.8 2.9 29.5 -53.9 -14.1 226 1069 A K < - 0 0 46 -3,-0.6 2,-0.4 -7,-0.2 -3,-0.1 -0.512 57.9-147.4 -80.6 124.4 26.5 -53.8 -11.8 227 1070 A Q >> - 0 0 144 -2,-0.4 3,-1.9 1,-0.1 4,-0.6 -0.762 25.2-110.1-108.8 129.5 24.9 -57.1 -11.6 228 1071 A G H >> S+ 0 0 51 -2,-0.4 4,-0.7 1,-0.3 3,-0.6 0.507 108.1 48.1 -52.7 -38.8 21.3 -56.9 -11.2 229 1072 A Q H >> S+ 0 0 190 1,-0.2 4,-0.7 2,-0.2 3,-0.5 0.900 114.2 49.7 -62.1 -40.2 20.5 -58.1 -7.6 230 1073 A M H <> S+ 0 0 99 -3,-1.9 4,-3.2 1,-0.2 5,-0.3 0.631 91.2 83.9 -72.5 -16.3 23.2 -55.8 -6.2 231 1074 A I H <>S+ 0 0 35 -4,-2.6 5,-3.2 1,-0.2 3,-0.5 0.953 111.5 43.5 -57.8 -55.0 24.1 -44.0 -3.8 239 1082 A L H ><5S+ 0 0 3 -4,-2.5 3,-1.7 1,-0.2 -1,-0.2 0.874 109.7 57.6 -58.9 -40.5 21.0 -42.1 -2.6 240 1083 A K H 3<5S+ 0 0 125 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.818 107.3 48.0 -62.6 -30.8 22.1 -42.4 1.0 241 1084 A N T <<5S- 0 0 118 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.088 127.3-100.0 -96.1 21.5 25.4 -40.5 0.0 242 1085 A N T < 5 + 0 0 115 -3,-1.7 2,-0.3 1,-0.2 -3,-0.2 0.760 63.9 162.4 62.2 30.1 23.3 -37.9 -1.8 243 1086 A G < + 0 0 14 -5,-3.2 2,-0.3 -6,-0.2 -1,-0.2 -0.625 18.0 174.4 -67.3 140.2 23.9 -39.2 -5.3 244 1087 A R - 0 0 39 -2,-0.3 16,-0.0 -26,-0.0 -5,-0.0 -0.989 39.7 -88.9-148.4 151.1 21.1 -37.6 -7.4 245 1088 A L - 0 0 2 -2,-0.3 -43,-0.0 1,-0.1 -27,-0.0 -0.337 56.1-111.3 -50.7 139.6 20.0 -37.3 -11.0 246 1089 A P - 0 0 46 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 -0.258 37.3 -86.0 -71.8 166.9 21.8 -34.3 -12.7 247 1090 A R - 0 0 112 1,-0.1 3,-0.1 4,-0.0 6,-0.1 -0.623 54.6-114.3 -68.5 125.9 20.0 -31.1 -13.7 248 1091 A P > - 0 0 6 0, 0.0 3,-1.9 0, 0.0 -42,-0.1 -0.240 41.4 -81.5 -59.3 156.2 18.7 -31.7 -17.2 249 1092 A D T 3 S+ 0 0 115 1,-0.3 0, 0.0 -43,-0.1 0, 0.0 -0.336 117.1 9.6 -59.9 134.2 20.1 -29.6 -20.1 250 1093 A G T 3 S+ 0 0 59 1,-0.2 -1,-0.3 -3,-0.1 -44,-0.1 0.352 90.7 141.1 80.3 -8.8 18.4 -26.2 -20.2 251 1094 A C < - 0 0 3 -3,-1.9 -1,-0.2 -46,-0.1 -4,-0.0 -0.535 52.5-123.4 -75.6 128.6 16.6 -26.7 -16.8 252 1095 A P > - 0 0 34 0, 0.0 4,-2.3 0, 0.0 3,-0.4 -0.319 20.0-117.6 -61.2 153.2 16.4 -23.4 -14.7 253 1096 A D H > S+ 0 0 112 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.879 114.1 57.7 -60.2 -39.9 17.9 -23.6 -11.1 254 1097 A E H > S+ 0 0 88 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.832 109.4 44.7 -61.9 -34.1 14.6 -22.9 -9.5 255 1098 A I H > S+ 0 0 1 -3,-0.4 4,-1.6 2,-0.2 3,-0.3 0.916 113.7 48.7 -75.6 -43.6 13.0 -25.9 -11.3 256 1099 A Y H X S+ 0 0 51 -4,-2.3 4,-3.0 1,-0.2 5,-0.2 0.875 106.3 59.3 -58.9 -36.3 16.0 -28.2 -10.4 257 1100 A M H X S+ 0 0 95 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.891 102.7 52.3 -63.0 -33.4 15.7 -26.9 -6.8 258 1101 A I H X S+ 0 0 1 -4,-0.9 4,-1.7 -3,-0.3 -1,-0.2 0.911 110.4 48.0 -68.4 -42.7 12.1 -28.3 -6.7 259 1102 A M H X S+ 0 0 0 -4,-1.6 4,-1.7 2,-0.2 3,-0.4 0.957 111.4 49.5 -57.0 -52.5 13.4 -31.7 -7.9 260 1103 A T H < S+ 0 0 49 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.854 109.4 52.0 -64.2 -31.3 16.2 -31.7 -5.4 261 1104 A E H >< S+ 0 0 64 -4,-2.2 3,-0.7 1,-0.2 -1,-0.3 0.839 107.2 52.8 -73.0 -30.5 13.7 -30.8 -2.6 262 1105 A C H 3< S+ 0 0 0 -4,-1.7 2,-0.4 -3,-0.4 -1,-0.2 0.812 103.3 60.7 -67.1 -30.4 11.5 -33.7 -3.6 263 1106 A W T 3< S+ 0 0 6 -4,-1.7 2,-0.4 -5,-0.1 -1,-0.3 -0.213 73.4 141.8 -93.4 42.9 14.5 -35.9 -3.4 264 1107 A N < - 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0 0 45 -3,-0.8 6,-0.1 1,-0.1 5,-0.1 -0.626 51.0-142.8 -75.6 129.7 -28.3 -21.1 25.0 555 1108 B N S S+ 0 0 52 -2,-0.4 2,-0.9 1,-0.1 -1,-0.1 0.848 89.4 79.4 -58.4 -31.6 -29.3 -19.4 21.8 556 1109 B N S > S- 0 0 65 1,-0.2 3,-2.3 3,-0.1 4,-0.4 -0.702 74.3-155.7 -84.0 109.6 -29.0 -16.2 23.7 557 1110 B V G > S+ 0 0 44 -2,-0.9 3,-1.4 1,-0.3 -1,-0.2 0.844 90.2 59.0 -49.4 -39.8 -25.3 -15.4 23.7 558 1111 B N G 3 S+ 0 0 149 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.589 101.1 55.3 -73.9 -10.1 -25.7 -13.3 26.9 559 1112 B Q G < S+ 0 0 119 -3,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.383 77.7 107.2-102.4 0.6 -27.1 -16.1 28.9 560 1113 B R S < S- 0 0 17 -3,-1.4 -8,-0.2 -4,-0.4 -75,-0.0 -0.606 78.7-110.9 -73.2 139.3 -24.3 -18.6 28.3 561 1114 B P - 0 0 10 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.253 29.8-109.0 -67.5 162.9 -22.3 -18.9 31.6 562 1115 B S > - 0 0 47 1,-0.1 4,-2.7 -78,-0.0 5,-0.2 -0.479 25.9-112.2 -83.9 163.5 -18.7 -17.5 31.9 563 1116 B F H > S+ 0 0 11 2,-0.2 4,-2.5 1,-0.2 -151,-0.2 0.870 119.5 53.6 -65.1 -33.2 -15.7 -19.8 32.1 564 1117 B R H > S+ 0 0 152 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.949 109.7 47.1 -65.7 -46.3 -15.1 -18.7 35.7 565 1118 B D H > S+ 0 0 65 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.919 111.4 52.9 -55.1 -44.9 -18.7 -19.6 36.6 566 1119 B L H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.931 108.5 49.1 -60.1 -44.9 -18.2 -22.9 34.8 567 1120 B A H X S+ 0 0 1 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.932 113.3 46.0 -63.1 -45.0 -15.1 -23.7 36.8 568 1121 B L H X S+ 0 0 86 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.898 113.6 49.4 -61.9 -41.5 -16.7 -22.9 40.2 569 1122 B R H X S+ 0 0 69 -4,-2.6 4,-2.3 -5,-0.2 -2,-0.2 0.921 113.3 46.1 -64.9 -42.9 -19.9 -24.9 39.2 570 1123 B V H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.933 111.9 50.9 -68.4 -44.5 -17.8 -27.9 38.2 571 1124 B D H X S+ 0 0 38 -4,-2.7 4,-1.8 -5,-0.2 -1,-0.2 0.823 110.3 50.3 -62.1 -32.3 -15.6 -27.7 41.3 572 1125 B Q H X S+ 0 0 114 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.906 109.0 50.4 -74.2 -42.1 -18.7 -27.5 43.5 573 1126 B I H X S+ 0 0 13 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.945 111.0 50.5 -58.8 -44.8 -20.3 -30.6 41.8 574 1127 B R H X S+ 0 0 61 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.904 110.5 48.4 -56.2 -46.4 -17.0 -32.4 42.4 575 1128 B D H < S+ 0 0 118 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.874 110.1 52.7 -66.5 -35.8 -16.9 -31.5 46.0 576 1129 B N H >< S+ 0 0 114 -4,-2.5 3,-1.0 1,-0.2 -1,-0.2 0.905 110.4 47.7 -62.1 -39.6 -20.5 -32.6 46.4 577 1130 B M H 3< S+ 0 0 72 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.827 107.6 53.7 -75.3 -34.7 -19.6 -36.0 44.8 578 1131 B A T 3< 0 0 79 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.356 360.0 360.0 -77.7 5.1 -16.6 -36.6 47.0 579 1132 B G < 0 0 123 -3,-1.0 -1,-0.2 -5,-0.1 -2,-0.1 0.044 360.0 360.0 -87.4 360.0 -18.8 -36.0 50.0