==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 02-NOV-11 3UGC . COMPND 2 MOLECULE: TYROSINE-PROTEIN KINASE JAK2; . AUTHOR C.SCHEUFLER,G.A.TAVARES,P.W.MANLEY,C.PISSOT-SOLDERMANN,M.KRO . 274 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14303.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 188 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 14.2 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 0.4 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 . 12 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 34.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 1 0 1 0 1 0 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 . 1 0 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 . 0 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 1 843 A Q 0 0 145 0, 0.0 2,-0.5 0, 0.0 74,-0.1 0.000 360.0 360.0 360.0 -39.6 19.8 -35.2 -28.6 2 844 A F - 0 0 28 72,-0.5 74,-0.5 5,-0.0 2,-0.4 -0.864 360.0-163.4-129.6 95.4 17.9 -32.2 -30.1 3 845 A E > - 0 0 77 -2,-0.5 3,-1.9 1,-0.1 4,-0.4 -0.669 19.0-136.8 -78.0 125.6 17.4 -32.6 -33.8 4 846 A E G > S+ 0 0 89 -2,-0.4 3,-1.4 72,-0.3 -1,-0.1 0.823 101.0 64.5 -53.0 -36.1 16.4 -29.3 -35.5 5 847 A R G 3 S+ 0 0 158 1,-0.3 -1,-0.3 3,-0.0 72,-0.0 0.715 106.3 43.5 -62.2 -22.8 13.7 -31.0 -37.6 6 848 A H G < S+ 0 0 30 -3,-1.9 21,-2.5 2,-0.0 2,-0.8 0.371 88.5 98.4-104.3 4.7 11.8 -31.9 -34.4 7 849 A L E < -A 26 0A 18 -3,-1.4 2,-0.5 -4,-0.4 19,-0.2 -0.838 59.8-166.9 -96.3 104.7 12.2 -28.5 -32.6 8 850 A K E -A 25 0A 83 17,-3.0 17,-2.5 -2,-0.8 2,-0.1 -0.855 19.6-118.9-106.0 128.8 8.9 -26.6 -33.3 9 851 A F E +A 24 0A 116 -2,-0.5 15,-0.3 15,-0.2 3,-0.1 -0.309 36.6 162.7 -63.2 136.5 8.4 -22.9 -32.7 10 852 A L E - 0 0 64 13,-3.0 2,-0.3 1,-0.3 14,-0.2 0.673 61.2 -19.8-117.4 -45.6 5.7 -21.9 -30.2 11 853 A Q E -A 23 0A 112 12,-1.7 12,-3.2 0, 0.0 -1,-0.3 -0.949 57.6-107.0-165.0 150.0 6.3 -18.3 -29.2 12 854 A Q E +A 22 0A 135 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.653 32.6 178.4 -77.9 141.0 8.9 -15.6 -29.0 13 855 A L E - 0 0 73 8,-2.8 2,-0.3 1,-0.4 9,-0.2 0.725 55.4 -21.2-113.9 -37.6 10.1 -14.9 -25.4 14 856 A G E -A 21 0A 26 7,-1.7 7,-3.1 2,-0.0 -1,-0.4 -0.928 50.9-164.0-172.7 152.3 12.8 -12.2 -25.5 15 857 A K E +A 20 0A 73 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.992 13.2 159.2-146.2 148.5 15.3 -10.5 -27.8 16 858 A G - 0 0 22 3,-1.9 140,-0.2 -2,-0.3 -2,-0.0 -0.877 57.1 -82.9-151.4-177.2 18.3 -8.2 -27.4 17 859 A N S S+ 0 0 117 -2,-0.3 139,-0.2 1,-0.2 3,-0.1 0.796 125.5 38.6 -66.1 -28.3 21.4 -7.2 -29.5 18 860 A F S S- 0 0 4 137,-2.6 25,-2.3 1,-0.2 26,-0.5 0.818 124.7 -12.5 -92.6 -39.1 23.3 -10.4 -28.5 19 861 A G E - B 0 42A 0 136,-1.5 -3,-1.9 23,-0.3 2,-0.3 -0.937 51.1-137.2-155.3 175.6 20.7 -13.1 -28.5 20 862 A S E -AB 15 41A 20 21,-1.9 21,-2.6 -2,-0.3 2,-0.4 -0.966 11.1-148.0-142.1 154.7 17.1 -14.2 -28.6 21 863 A V E +AB 14 40A 16 -7,-3.1 -8,-2.8 -2,-0.3 -7,-1.7 -0.992 15.7 178.0-128.5 138.0 14.9 -16.7 -26.7 22 864 A E E -AB 12 39A 31 17,-2.4 17,-3.1 -2,-0.4 2,-0.5 -0.936 29.7-120.4-133.1 156.0 11.9 -18.7 -28.0 23 865 A M E +AB 11 38A 30 -12,-3.2 -13,-3.0 -2,-0.3 -12,-1.7 -0.850 40.5 173.7 -92.3 131.7 9.6 -21.3 -26.6 24 866 A C E -AB 9 37A 4 13,-2.6 13,-2.8 -2,-0.5 2,-0.4 -0.877 29.8-130.6-132.9 165.3 9.6 -24.5 -28.7 25 867 A R E -AB 8 36A 36 -17,-2.5 -17,-3.0 -2,-0.3 2,-0.8 -0.967 16.0-144.5-116.1 130.8 8.1 -28.0 -28.5 26 868 A Y E +AB 7 35A 26 9,-3.1 9,-0.8 -2,-0.4 -19,-0.2 -0.903 28.2 170.0-102.2 104.8 10.5 -30.9 -29.0 27 869 A D > + 0 0 4 -21,-2.5 3,-1.3 -2,-0.8 5,-0.2 -0.711 14.1 156.4-116.8 70.7 8.4 -33.5 -30.8 28 870 A P T 3 S+ 0 0 57 0, 0.0 -1,-0.1 0, 0.0 6,-0.1 0.875 77.4 60.4 -69.6 -29.6 10.5 -36.4 -32.1 29 871 A L T 3 S- 0 0 141 1,-0.1 5,-0.1 -23,-0.1 -2,-0.0 0.431 100.9-139.8 -74.4 0.9 7.5 -38.8 -32.2 30 872 A Q < + 0 0 73 -3,-1.3 -1,-0.1 1,-0.1 4,-0.0 0.584 68.2 118.3 48.0 25.0 5.9 -36.2 -34.7 31 873 A D S S- 0 0 87 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.020 93.8 -96.2-107.5 27.5 2.5 -36.6 -33.1 32 874 A N S S+ 0 0 126 1,-0.2 2,-0.2 -5,-0.2 -5,-0.0 0.798 98.2 93.0 60.8 34.0 2.0 -32.9 -32.0 33 875 A T + 0 0 71 -8,-0.0 -1,-0.2 2,-0.0 -3,-0.1 -0.480 38.2 105.8-129.3-159.9 3.2 -33.7 -28.4 34 876 A G - 0 0 44 -2,-0.2 -7,-0.2 -7,-0.1 2,-0.1 -0.278 69.7 -43.0 105.2 169.4 6.6 -33.6 -26.6 35 877 A E E -B 26 0A 119 -9,-0.8 -9,-3.1 -2,-0.1 2,-0.4 -0.448 49.2-129.4 -73.7 145.1 8.3 -31.4 -24.0 36 878 A V E +B 25 0A 51 -11,-0.2 53,-0.7 -2,-0.1 2,-0.3 -0.776 36.0 175.2 -90.8 138.2 8.1 -27.6 -24.1 37 879 A V E -BC 24 88A 0 -13,-2.8 -13,-2.6 -2,-0.4 2,-0.4 -0.903 32.7-119.1-137.7 163.7 11.5 -25.9 -23.9 38 880 A A E -BC 23 87A 13 49,-2.5 49,-3.3 -2,-0.3 2,-0.4 -0.887 29.9-159.5-104.4 138.3 13.2 -22.5 -24.0 39 881 A V E -BC 22 86A 0 -17,-3.1 -17,-2.4 -2,-0.4 2,-0.4 -0.985 4.7-158.0-125.3 124.4 15.7 -22.0 -26.8 40 882 A K E -BC 21 85A 9 45,-2.6 45,-2.7 -2,-0.4 2,-0.3 -0.878 11.1-170.5-104.4 134.3 18.4 -19.4 -26.9 41 883 A K E -BC 20 84A 57 -21,-2.6 -21,-1.9 -2,-0.4 2,-0.4 -0.880 22.8-123.1-118.0 150.6 20.0 -18.3 -30.2 42 884 A L E -B 19 0A 11 41,-0.6 3,-0.3 -2,-0.3 -23,-0.3 -0.810 12.4-151.0 -91.2 133.0 23.1 -16.1 -30.9 43 885 A Q S S+ 0 0 107 -25,-2.3 2,-0.3 -2,-0.4 -24,-0.1 0.865 87.0 18.1 -70.5 -36.7 22.3 -13.1 -33.1 44 886 A H - 0 0 121 -26,-0.5 2,-2.0 2,-0.1 -1,-0.3 -0.891 68.4-153.1-143.5 107.5 25.8 -13.0 -34.6 45 887 A S + 0 0 55 -2,-0.3 2,-0.1 -3,-0.3 -3,-0.0 -0.393 35.5 157.7 -81.8 62.9 28.2 -15.9 -34.4 46 888 A T > - 0 0 45 -2,-2.0 4,-2.8 1,-0.1 5,-0.3 -0.321 60.3 -99.0 -75.1 169.2 31.4 -14.0 -34.5 47 889 A E H > S+ 0 0 180 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.940 125.6 43.7 -58.1 -43.0 34.5 -15.7 -33.1 48 890 A E H > S+ 0 0 87 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.908 115.5 46.5 -69.6 -43.2 34.1 -13.7 -29.8 49 891 A H H > S+ 0 0 56 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.904 113.7 48.0 -67.3 -40.4 30.3 -14.2 -29.5 50 892 A L H X S+ 0 0 56 -4,-2.8 4,-2.9 2,-0.2 -1,-0.2 0.916 110.6 51.4 -66.8 -41.1 30.5 -17.9 -30.2 51 893 A R H X S+ 0 0 158 -4,-2.2 4,-2.1 -5,-0.3 -2,-0.2 0.923 112.1 48.1 -57.9 -44.2 33.4 -18.4 -27.7 52 894 A D H X S+ 0 0 80 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.909 111.6 49.3 -63.0 -42.2 31.2 -16.6 -25.1 53 895 A F H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.922 110.5 50.1 -65.5 -39.9 28.2 -18.7 -26.0 54 896 A E H X S+ 0 0 72 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.884 109.2 51.8 -65.0 -35.6 30.2 -21.9 -25.7 55 897 A R H X S+ 0 0 138 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.916 109.0 51.3 -66.3 -39.3 31.5 -20.7 -22.3 56 898 A E H X S+ 0 0 36 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.928 110.0 48.7 -63.0 -44.6 27.9 -20.2 -21.2 57 899 A I H X S+ 0 0 6 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.919 110.9 50.5 -62.2 -41.4 27.0 -23.7 -22.3 58 900 A E H X S+ 0 0 99 -4,-2.3 4,-0.8 2,-0.2 -1,-0.2 0.893 110.4 49.6 -63.1 -41.7 29.9 -25.1 -20.4 59 901 A I H >< S+ 0 0 44 -4,-2.5 3,-1.2 1,-0.2 4,-0.4 0.955 112.5 47.9 -60.3 -47.7 28.9 -23.2 -17.2 60 902 A L H >< S+ 0 0 16 -4,-2.7 3,-1.4 1,-0.3 11,-0.4 0.870 103.8 59.3 -64.8 -34.9 25.3 -24.5 -17.6 61 903 A K H 3< S+ 0 0 91 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.732 106.2 51.9 -62.4 -21.6 26.4 -28.1 -18.1 62 904 A S T << S+ 0 0 31 -3,-1.2 2,-0.5 -4,-0.8 -1,-0.3 0.524 95.3 84.2 -93.2 -5.4 28.1 -27.8 -14.7 63 905 A L < + 0 0 13 -3,-1.4 8,-0.4 -4,-0.4 2,-0.3 -0.873 39.0 158.3-110.8 123.9 25.1 -26.6 -12.7 64 906 A Q + 0 0 128 -2,-0.5 2,-0.3 6,-0.1 6,-0.1 -0.857 25.0 127.7-140.3 102.7 22.4 -28.7 -11.2 65 907 A H > - 0 0 57 3,-0.4 3,-1.8 -2,-0.3 56,-0.0 -0.985 63.0-117.9-153.4 148.6 20.4 -27.1 -8.4 66 908 A D T 3 S+ 0 0 102 -2,-0.3 4,-0.1 1,-0.3 55,-0.1 0.740 115.5 45.1 -58.5 -26.9 16.7 -26.5 -7.6 67 909 A N T 3 S+ 0 0 13 82,-0.1 83,-3.1 50,-0.1 2,-0.4 0.034 100.1 80.4-111.2 28.3 17.2 -22.7 -7.7 68 910 A I B < S-e 150 0B 7 -3,-1.8 -3,-0.4 81,-0.3 83,-0.2 -0.991 93.5 -94.9-128.1 139.0 19.3 -22.5 -10.8 69 911 A V - 0 0 20 81,-2.7 2,-0.7 -2,-0.4 -4,-0.1 -0.167 45.5-116.2 -51.5 143.2 17.9 -22.6 -14.4 70 912 A K - 0 0 118 18,-0.1 18,-2.7 -4,-0.1 2,-0.2 -0.777 19.2-147.1 -98.2 115.1 18.0 -26.1 -15.8 71 913 A Y E +D 87 0A 49 -2,-0.7 16,-0.2 -8,-0.4 3,-0.1 -0.528 18.8 175.0 -70.1 138.0 20.1 -26.9 -18.9 72 914 A K E - 0 0 54 14,-2.8 2,-0.3 1,-0.4 15,-0.2 0.698 48.7 -81.4-114.0 -37.9 18.7 -29.5 -21.2 73 915 A G E -D 86 0A 0 13,-1.9 13,-3.2 2,-0.0 -1,-0.4 -0.993 41.8 -75.4 164.9-163.6 21.1 -29.6 -24.2 74 916 A V E -D 85 0A 7 -2,-0.3 -72,-0.5 11,-0.2 2,-0.4 -0.897 24.1-149.3-130.3 154.3 22.1 -28.0 -27.4 75 917 A C E -D 84 0A 0 9,-2.5 9,-2.0 -2,-0.3 2,-0.9 -0.996 6.9-151.7-123.9 126.9 20.7 -28.1 -31.0 76 918 A Y > + 0 0 121 -74,-0.5 4,-0.6 -2,-0.4 -72,-0.3 -0.799 30.6 173.3 -99.5 92.8 22.9 -27.8 -34.0 77 919 A S H >> + 0 0 7 -2,-0.9 4,-1.6 5,-0.3 5,-1.3 -0.157 48.6 53.6 -91.3-176.5 20.7 -26.2 -36.7 78 920 A A H 45S- 0 0 44 1,-0.2 3,-0.4 2,-0.2 -1,-0.2 0.908 139.8 -50.5 52.7 45.9 21.4 -24.8 -40.3 79 921 A G H 45S- 0 0 56 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.2 0.901 109.8 -50.2 60.4 41.5 22.9 -28.2 -41.1 80 922 A R H <5S+ 0 0 200 -4,-0.6 -1,-0.2 2,-0.1 -2,-0.2 0.721 119.5 106.2 69.2 29.6 25.1 -28.1 -38.0 81 923 A R T <5S+ 0 0 203 -4,-1.6 2,-0.3 -3,-0.4 -3,-0.2 0.147 72.2 53.4-120.5 15.3 26.4 -24.6 -38.7 82 924 A N S - 0 0 13 -2,-0.5 3,-1.4 1,-0.1 52,-0.2 -0.947 8.6-150.7-112.2 113.6 9.5 -21.6 -16.9 91 933 A P T 3 S+ 0 0 70 0, 0.0 52,-0.2 0, 0.0 -1,-0.1 0.772 87.0 52.5 -60.6 -31.0 6.0 -20.3 -17.4 92 934 A Y T 3 S- 0 0 79 50,-1.6 6,-0.2 1,-0.2 51,-0.1 0.464 88.6-155.7 -90.3 1.1 6.1 -17.2 -15.3 93 935 A G < + 0 0 24 -3,-1.4 49,-2.7 49,-0.4 -1,-0.2 -0.263 53.3 8.5 65.5-146.6 9.2 -15.7 -16.9 94 936 A S B > -F 141 0B 9 47,-0.2 4,-2.7 1,-0.1 47,-0.3 -0.344 63.1-130.0 -72.0 152.7 11.3 -13.2 -15.0 95 937 A L H > S+ 0 0 0 45,-2.9 4,-2.6 42,-0.9 5,-0.2 0.854 110.5 61.0 -67.5 -31.6 10.7 -12.5 -11.3 96 938 A R H > S+ 0 0 106 41,-1.4 4,-1.2 44,-0.4 -1,-0.2 0.928 110.9 39.5 -58.7 -44.7 10.7 -8.7 -12.2 97 939 A D H > S+ 0 0 66 40,-0.2 4,-2.6 1,-0.2 5,-0.2 0.914 114.0 53.9 -70.1 -44.1 7.7 -9.4 -14.6 98 940 A Y H X S+ 0 0 1 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.877 104.9 53.6 -59.2 -42.4 6.0 -11.8 -12.1 99 941 A L H < S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.876 115.8 40.6 -62.4 -37.3 6.1 -9.3 -9.2 100 942 A Q H < S+ 0 0 52 -4,-1.2 3,-0.4 -5,-0.2 -2,-0.2 0.848 121.8 39.9 -76.4 -41.3 4.3 -6.7 -11.4 101 943 A K H < S+ 0 0 142 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.651 121.5 39.3 -82.7 -22.8 1.8 -9.0 -13.1 102 944 A H >< + 0 0 38 -4,-2.3 3,-2.3 -5,-0.2 -1,-0.2 -0.031 60.3 134.8-128.3 37.9 0.9 -11.2 -10.1 103 945 A K G > S+ 0 0 111 -3,-0.4 3,-1.8 1,-0.3 -1,-0.1 0.784 70.3 69.8 -54.7 -28.5 0.7 -9.0 -7.0 104 946 A E G 3 S+ 0 0 131 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.723 103.4 42.7 -61.7 -23.2 -2.6 -10.9 -6.2 105 947 A R G < S+ 0 0 91 -3,-2.3 2,-0.4 -6,-0.1 -1,-0.3 0.204 100.4 89.7-106.7 5.4 -0.5 -13.9 -5.3 106 948 A I < + 0 0 17 -3,-1.8 2,-0.3 -4,-0.1 39,-0.0 -0.933 38.5 152.1-121.1 134.3 2.3 -12.2 -3.4 107 949 A D > - 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G 0 142B 0 -2,-0.4 2,-0.4 -6,-0.2 -6,-0.2 -0.839 12.5-157.6-119.3 156.7 12.3 -19.3 -8.4 149 991 A K E - G 0 141B 6 -8,-2.6 -8,-3.4 -2,-0.3 -81,-0.3 -0.998 18.5-124.1-138.2 131.4 15.5 -20.1 -10.3 150 992 A I E +eG 68 140B 5 -83,-3.1 -81,-2.7 -2,-0.4 -10,-0.2 -0.537 43.8 150.3 -73.5 137.9 18.5 -17.9 -10.8 151 993 A G - 0 0 8 -12,-2.2 2,-0.2 -2,-0.2 -12,-0.1 -0.674 41.3-130.2-140.5-160.1 19.5 -17.4 -14.4 152 994 A D - 0 0 56 -2,-0.2 -13,-0.1 1,-0.1 -17,-0.1 -0.724 10.0-160.8-162.8 97.9 21.2 -14.8 -16.7 153 995 A F - 0 0 65 -2,-0.2 -1,-0.1 -15,-0.1 -14,-0.1 0.955 13.8-169.6 -51.6 -51.0 19.3 -14.0 -19.9 154 996 A G + 0 0 11 2,-0.1 3,-0.3 -135,-0.0 -138,-0.1 0.840 42.4 126.3 63.8 37.9 22.3 -12.5 -21.5 155 997 A L S S+ 0 0 18 1,-0.2 -137,-2.6 -137,-0.1 -136,-1.5 0.731 70.9 47.1 -92.6 -29.2 20.4 -11.1 -24.5 156 998 A T 0 0 86 -140,-0.2 -1,-0.2 -139,-0.2 -2,-0.1 -0.648 360.0 360.0-113.4 64.5 21.6 -7.5 -24.1 157 999 A K 0 0 132 -2,-0.4 -1,-0.1 -3,-0.3 -2,-0.1 0.796 360.0 360.0 -99.5 360.0 25.4 -8.2 -23.7 158 ! 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 0.0 159 1013 A P > 0 0 91 0, 0.0 3,-1.6 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -40.9 19.5 4.9 -17.5 160 1014 A G T 3 + 0 0 67 1,-0.3 45,-0.1 44,-0.1 48,-0.0 0.721 360.0 46.6 -60.7 -21.5 16.4 2.8 -16.8 161 1015 A E T 3 S+ 0 0 101 43,-0.1 -1,-0.3 2,-0.0 0, 0.0 0.397 87.3 118.1-101.0 -0.5 18.1 -0.1 -18.7 162 1016 A S X - 0 0 31 -3,-1.6 3,-0.8 1,-0.1 4,-0.0 -0.521 54.0-154.0 -75.2 134.4 21.5 0.2 -17.0 163 1017 A P G > S+ 0 0 48 0, 0.0 3,-1.8 0, 0.0 4,-0.3 0.607 78.7 90.4 -78.0 -9.1 23.0 -2.6 -14.9 164 1018 A I G > S+ 0 0 28 1,-0.3 3,-1.3 2,-0.2 8,-0.1 0.728 70.0 72.3 -60.6 -24.7 25.1 -0.2 -12.8 165 1019 A F G < S+ 0 0 4 -3,-0.8 -1,-0.3 1,-0.3 42,-0.0 0.513 99.6 46.0 -74.8 -0.6 22.4 0.3 -10.3 166 1020 A W G < S+ 0 0 13 -3,-1.8 -1,-0.3 -33,-0.1 2,-0.2 0.412 92.1 110.0-109.9 -7.0 23.0 -3.3 -8.9 167 1021 A Y < - 0 0 39 -3,-1.3 15,-0.1 -4,-0.3 10,-0.0 -0.500 68.7-120.2 -84.3 142.7 26.8 -3.0 -8.8 168 1022 A A >> - 0 0 0 -2,-0.2 4,-2.1 13,-0.1 3,-0.9 -0.315 32.1-109.7 -67.6 155.1 29.0 -2.8 -5.7 169 1023 A P H 3> S+ 0 0 4 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.883 119.6 51.3 -57.7 -38.7 31.2 0.4 -5.3 170 1024 A E H 3> S+ 0 0 21 1,-0.2 4,-1.8 2,-0.2 6,-1.8 0.734 107.6 53.4 -72.4 -21.6 34.4 -1.6 -6.0 171 1025 A S H <> S+ 0 0 4 -3,-0.9 4,-1.5 4,-0.3 -1,-0.2 0.911 112.3 45.0 -73.3 -41.3 32.8 -3.0 -9.1 172 1026 A L H < S+ 0 0 32 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.1 0.880 124.1 33.0 -65.7 -42.5 32.0 0.5 -10.3 173 1027 A T H < S+ 0 0 65 -4,-2.5 -1,-0.2 -5,-0.2 -3,-0.2 0.760 137.8 15.4 -88.9 -31.4 35.4 2.0 -9.5 174 1028 A E H < S- 0 0 116 -4,-1.8 -3,-0.2 -5,-0.2 -2,-0.2 0.333 92.6-117.4-126.5 2.7 37.8 -1.0 -10.0 175 1029 A S < + 0 0 93 -4,-1.5 2,-0.8 1,-0.2 -4,-0.3 0.809 60.4 156.9 59.7 31.9 35.8 -3.5 -12.1 176 1030 A K + 0 0 117 -6,-1.8 2,-0.4 -8,-0.1 -1,-0.2 -0.815 16.7 179.1 -94.9 109.5 36.3 -5.9 -9.1 177 1031 A F + 0 0 36 -2,-0.8 2,-0.3 -3,-0.1 3,-0.0 -0.921 14.3 142.9-111.1 137.0 33.6 -8.6 -9.2 178 1032 A S > - 0 0 36 -2,-0.4 4,-2.1 1,-0.1 3,-0.3 -0.918 67.0 -81.6-155.9 178.7 33.5 -11.2 -6.5 179 1033 A V H > S+ 0 0 71 -2,-0.3 4,-1.8 1,-0.2 5,-0.1 0.910 128.9 55.9 -58.0 -42.4 31.2 -13.3 -4.3 180 1034 A A H > S+ 0 0 21 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.836 104.9 49.9 -63.9 -32.9 31.0 -10.2 -2.1 181 1035 A S H > S+ 0 0 2 -3,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.845 106.5 56.1 -74.4 -27.6 29.8 -8.0 -4.9 182 1036 A D H X S+ 0 0 1 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.884 105.5 53.0 -65.3 -33.0 27.2 -10.7 -5.7 183 1037 A V H X S+ 0 0 2 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.932 107.3 50.4 -65.6 -40.2 26.1 -10.2 -2.0 184 1038 A W H X S+ 0 0 6 -4,-1.8 4,-1.4 1,-0.2 3,-0.2 0.948 112.2 47.1 -60.0 -48.6 25.8 -6.4 -2.6 185 1039 A S H X S+ 0 0 4 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.885 106.7 57.9 -62.2 -37.3 23.7 -7.1 -5.7 186 1040 A F H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.884 100.9 56.9 -56.4 -40.8 21.6 -9.6 -3.7 187 1041 A G H X S+ 0 0 0 -4,-2.0 4,-2.1 -3,-0.2 -1,-0.2 0.911 106.9 48.9 -58.4 -39.3 20.8 -6.7 -1.3 188 1042 A V H X S+ 0 0 2 -4,-1.4 4,-2.8 2,-0.2 -2,-0.2 0.904 109.2 52.3 -66.1 -39.0 19.4 -4.8 -4.4 189 1043 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.918 108.0 51.4 -60.5 -42.7 17.4 -7.9 -5.4 190 1044 A L H X S+ 0 0 2 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.920 110.3 49.4 -62.4 -40.5 15.9 -8.0 -1.8 191 1045 A Y H X S+ 0 0 3 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.940 109.5 52.0 -59.4 -48.0 15.1 -4.2 -2.2 192 1046 A E H >X>S+ 0 0 6 -4,-2.8 5,-0.9 1,-0.2 4,-0.5 0.919 108.5 51.4 -56.9 -44.6 13.4 -5.0 -5.6 193 1047 A L H ><5S+ 0 0 0 -4,-2.6 3,-1.4 1,-0.2 -1,-0.2 0.944 110.8 46.8 -58.6 -48.0 11.3 -7.7 -4.0 194 1048 A F H 3<5S+ 0 0 5 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.629 107.8 55.4 -75.6 -9.4 10.1 -5.5 -1.2 195 1049 A T H X<5S- 0 0 9 -4,-1.4 3,-1.9 -3,-0.5 -1,-0.3 0.486 99.3-138.9 -92.8 -4.2 9.2 -2.6 -3.6 196 1050 A Y T <<5 - 0 0 48 -3,-1.4 -3,-0.1 -4,-0.5 -2,-0.1 0.564 57.1 -75.3 53.7 21.8 6.9 -5.1 -5.6 197 1051 A I T 3 S- 0 0 39 -4,-0.5 4,-3.0 1,-0.1 5,-0.3 -0.169 80.4-108.0 -57.5 154.1 13.0 0.6 -9.0 203 1057 A P H > S+ 0 0 1 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.917 119.7 48.2 -53.5 -43.4 16.7 0.9 -8.3 204 1058 A P H > S+ 0 0 6 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.947 115.2 44.6 -64.0 -43.5 17.4 2.9 -11.5 205 1059 A A H > S+ 0 0 34 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.909 116.7 45.7 -65.5 -41.3 14.4 5.3 -10.8 206 1060 A E H X S+ 0 0 6 -4,-3.0 4,-2.3 2,-0.2 -1,-0.2 0.946 114.0 46.3 -68.8 -47.0 15.3 5.7 -7.2 207 1061 A F H X S+ 0 0 8 -4,-2.9 4,-2.6 -5,-0.3 5,-0.2 0.906 112.5 51.6 -62.4 -40.2 19.0 6.3 -7.7 208 1062 A M H X S+ 0 0 13 -4,-2.4 4,-1.9 -5,-0.3 7,-0.2 0.906 109.2 50.8 -62.7 -38.5 18.2 8.8 -10.6 209 1063 A R H < S+ 0 0 130 -4,-2.2 4,-0.3 2,-0.2 -1,-0.2 0.910 112.0 48.0 -60.1 -43.4 15.8 10.6 -8.2 210 1064 A M H < S+ 0 0 59 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.907 118.8 37.6 -68.2 -41.3 18.6 10.8 -5.6 211 1065 A I H < S- 0 0 13 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.690 132.5 -76.5 -82.8 -21.8 21.3 12.0 -7.9 212 1066 A G >< - 0 0 17 -4,-1.9 3,-2.1 -5,-0.2 -3,-0.2 0.358 31.2-128.6 118.7 109.4 19.1 14.3 -10.0 213 1067 A N T 3 S+ 0 0 117 -4,-0.3 -4,-0.1 1,-0.3 -5,-0.1 0.623 104.5 62.0 -55.1 -25.5 16.6 13.0 -12.7 214 1068 A D T 3 S+ 0 0 132 -6,-0.1 -1,-0.3 -5,-0.1 -5,-0.1 0.534 78.2 111.5 -81.3 -12.7 18.0 15.4 -15.3 215 1069 A K < - 0 0 55 -3,-2.1 2,-0.3 -7,-0.2 -3,-0.1 -0.335 46.2-173.1 -69.7 147.6 21.5 13.9 -15.3 216 1070 A Q > - 0 0 163 -2,-0.0 3,-1.0 -57,-0.0 4,-0.2 -0.940 38.3 -9.9-140.4 156.6 22.7 12.1 -18.4 217 1071 A G T >> S- 0 0 52 -2,-0.3 3,-1.9 1,-0.2 4,-0.7 -0.115 121.1 -6.5 57.4-144.9 25.6 10.0 -19.6 218 1072 A Q H 3> S+ 0 0 127 1,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.753 122.7 72.3 -57.3 -24.7 28.8 9.7 -17.5 219 1073 A M H <> S+ 0 0 90 -3,-1.0 4,-2.4 1,-0.3 -1,-0.3 0.854 94.2 55.9 -60.1 -33.9 27.6 12.3 -15.0 220 1074 A I H <> S+ 0 0 9 -3,-1.9 4,-2.6 -4,-0.2 -1,-0.3 0.927 108.6 46.7 -60.9 -47.7 25.2 9.6 -13.7 221 1075 A V H X S+ 0 0 32 -4,-0.7 4,-2.5 -3,-0.2 5,-0.2 0.913 111.1 51.5 -60.3 -47.7 28.1 7.2 -13.1 222 1076 A F H X S+ 0 0 129 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.936 114.6 42.6 -56.3 -48.1 30.2 9.9 -11.4 223 1077 A H H X S+ 0 0 73 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.864 111.5 53.9 -69.3 -38.1 27.3 10.8 -9.0 224 1078 A L H X S+ 0 0 2 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.933 111.0 46.5 -63.2 -44.9 26.3 7.2 -8.3 225 1079 A I H X S+ 0 0 33 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.940 114.3 46.3 -60.8 -49.8 29.9 6.3 -7.3 226 1080 A E H X S+ 0 0 122 -4,-2.1 4,-1.1 -5,-0.2 -2,-0.2 0.908 112.9 51.3 -63.5 -37.5 30.2 9.4 -5.1 227 1081 A L H ><>S+ 0 0 35 -4,-2.7 5,-2.7 1,-0.2 3,-0.5 0.941 113.2 43.7 -61.8 -48.2 26.8 8.8 -3.5 228 1082 A L H ><5S+ 0 0 4 -4,-2.6 3,-1.4 1,-0.2 -1,-0.2 0.867 107.8 58.1 -70.4 -35.8 27.6 5.1 -2.7 229 1083 A K H 3<5S+ 0 0 103 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.812 109.4 46.4 -65.0 -24.2 31.0 5.8 -1.3 230 1084 A N T <<5S- 0 0 109 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 -0.129 127.8 -88.8-116.5 37.4 29.6 8.2 1.2 231 1085 A N T < 5S+ 0 0 122 -3,-1.4 2,-0.3 1,-0.3 -3,-0.2 0.556 70.6 152.1 75.3 18.0 26.7 6.1 2.5 232 1086 A G < + 0 0 21 -5,-2.7 2,-0.3 -6,-0.2 -1,-0.3 -0.612 22.8 171.4 -76.5 135.3 23.9 7.0 0.1 233 1087 A R - 0 0 39 -2,-0.3 16,-0.0 -26,-0.0 -5,-0.0 -0.977 40.5 -87.5-144.3 156.1 21.5 4.1 -0.1 234 1088 A L - 0 0 2 -2,-0.3 -27,-0.0 1,-0.1 -43,-0.0 -0.338 57.3-108.8 -56.5 142.7 18.2 3.1 -1.5 235 1089 A P - 0 0 43 0, 0.0 -1,-0.1 0, 0.0 -29,-0.0 -0.222 35.2 -87.3 -74.0 165.9 15.4 3.9 1.0 236 1090 A R - 0 0 116 1,-0.1 3,-0.1 4,-0.0 6,-0.1 -0.626 52.6-117.0 -70.1 124.2 13.4 1.4 3.0 237 1091 A P > - 0 0 9 0, 0.0 3,-2.2 0, 0.0 -42,-0.1 -0.241 38.9 -86.7 -61.1 151.7 10.5 0.4 0.8 238 1092 A D T 3 S+ 0 0 123 1,-0.3 0, 0.0 -43,-0.1 0, 0.0 -0.366 116.0 11.5 -57.6 130.6 7.0 1.2 2.1 239 1093 A G T 3 S+ 0 0 57 1,-0.3 -1,-0.3 -3,-0.1 -44,-0.0 0.367 91.0 140.0 80.0 -1.3 5.8 -1.6 4.4 240 1094 A C < - 0 0 3 -3,-2.2 -1,-0.3 1,-0.1 5,-0.1 -0.595 56.4-118.0 -75.8 127.6 9.2 -3.2 4.5 241 1095 A P >> - 0 0 55 0, 0.0 4,-2.3 0, 0.0 3,-0.7 -0.268 17.4-121.8 -62.4 144.8 10.1 -4.5 8.1 242 1096 A D H 3> S+ 0 0 124 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.860 112.7 58.4 -53.3 -38.5 13.1 -3.0 9.7 243 1097 A E H 3> S+ 0 0 35 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.846 108.1 45.7 -64.2 -32.7 14.7 -6.4 10.1 244 1098 A I H <> S+ 0 0 4 -3,-0.7 4,-1.9 2,-0.2 3,-0.2 0.899 111.1 50.5 -77.7 -41.4 14.5 -6.9 6.3 245 1099 A Y H X S+ 0 0 51 -4,-2.3 4,-2.9 1,-0.2 -2,-0.2 0.875 105.8 59.1 -63.2 -31.0 15.9 -3.5 5.5 246 1100 A M H X S+ 0 0 96 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.882 102.9 51.4 -65.0 -35.8 18.7 -4.3 8.0 247 1101 A I H X S+ 0 0 5 -4,-1.1 4,-2.1 -3,-0.2 -1,-0.2 0.947 110.9 48.4 -65.8 -43.4 19.7 -7.3 5.8 248 1102 A M H X S+ 0 0 0 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.956 111.5 50.0 -57.3 -47.5 19.8 -5.0 2.7 249 1103 A T H < S+ 0 0 65 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.855 109.7 50.1 -61.4 -38.4 21.9 -2.5 4.6 250 1104 A E H < S+ 0 0 92 -4,-2.2 3,-0.5 1,-0.2 -1,-0.2 0.835 109.3 51.2 -70.2 -33.5 24.4 -5.1 5.8 251 1105 A C H < S+ 0 0 0 -4,-2.1 2,-1.3 1,-0.2 -1,-0.2 0.865 103.5 62.5 -65.4 -35.9 24.7 -6.4 2.2 252 1106 A W S < S+ 0 0 6 -4,-2.0 2,-0.5 -5,-0.2 -1,-0.2 -0.352 72.8 138.9 -88.0 51.9 25.4 -2.8 1.1 253 1107 A N - 0 0 46 -2,-1.3 6,-0.1 -3,-0.5 -69,-0.1 -0.871 49.9-149.5 -95.5 130.6 28.6 -2.4 3.1 254 1108 A N S S+ 0 0 53 -2,-0.5 2,-1.0 -26,-0.1 -1,-0.1 0.770 85.5 84.8 -68.9 -20.4 31.4 -0.6 1.4 255 1109 A N S >> S- 0 0 70 1,-0.2 3,-1.0 2,-0.1 4,-0.5 -0.733 74.5-157.8 -81.8 106.7 33.8 -2.8 3.4 256 1110 A V G >4 S+ 0 0 44 -2,-1.0 3,-1.4 1,-0.3 -1,-0.2 0.883 85.9 49.6 -55.2 -47.4 33.8 -5.9 1.2 257 1111 A N G 34 S+ 0 0 153 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.707 102.7 62.1 -72.0 -19.2 34.9 -8.3 3.9 258 1112 A Q G <4 S+ 0 0 127 -3,-1.0 -1,-0.3 -5,-0.0 -2,-0.2 0.564 78.3 105.9 -82.7 -9.5 32.2 -7.2 6.3 259 1113 A R S << S- 0 0 16 -3,-1.4 -8,-0.2 -4,-0.5 -9,-0.0 -0.443 79.2-109.0 -65.9 146.5 29.4 -8.2 3.9 260 1114 A P - 0 0 20 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.214 31.3-111.7 -68.9 165.3 27.6 -11.4 5.1 261 1115 A S > - 0 0 44 1,-0.1 4,-2.4 -78,-0.0 5,-0.2 -0.557 23.3-112.3 -88.8 166.7 28.0 -14.6 3.2 262 1116 A F H > S+ 0 0 10 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.847 121.0 55.2 -66.0 -29.9 25.2 -16.3 1.3 263 1117 A R H > S+ 0 0 169 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.934 108.4 47.7 -66.7 -43.8 25.2 -19.1 3.9 264 1118 A D H > S+ 0 0 90 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.908 113.8 49.0 -58.1 -45.8 24.7 -16.5 6.6 265 1119 A L H X S+ 0 0 6 -4,-2.4 4,-2.8 2,-0.2 5,-0.3 0.916 108.4 50.3 -66.2 -42.7 21.9 -14.9 4.6 266 1120 A A H X S+ 0 0 4 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.928 113.4 47.2 -61.4 -43.5 20.0 -18.1 3.8 267 1121 A L H X S+ 0 0 98 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.934 113.5 48.0 -64.4 -44.8 20.1 -19.1 7.6 268 1122 A R H X S+ 0 0 98 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.940 114.4 45.1 -62.0 -47.3 18.9 -15.6 8.6 269 1123 A V H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.916 114.0 49.1 -64.9 -41.3 16.1 -15.5 6.1 270 1124 A D H X S+ 0 0 40 -4,-2.7 4,-2.6 -5,-0.3 -1,-0.2 0.875 110.4 51.5 -68.7 -32.7 14.9 -19.1 6.9 271 1125 A Q H X S+ 0 0 98 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.929 109.4 49.4 -67.5 -43.0 15.0 -18.3 10.7 272 1126 A I H < S+ 0 0 41 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.932 114.0 46.5 -60.6 -45.3 12.8 -15.2 10.1 273 1127 A R H < S+ 0 0 88 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.928 113.9 47.9 -60.1 -46.6 10.4 -17.3 8.0 274 1128 A D H < 0 0 136 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.733 360.0 360.0 -68.2 -26.8 10.4 -20.1 10.7 275 1129 A N < 0 0 162 -4,-2.0 -2,-0.2 -3,-0.1 -1,-0.2 0.821 360.0 360.0 -91.2 360.0 9.8 -17.7 13.6