==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 03-MAY-12 4F09 . COMPND 2 MOLECULE: TYROSINE-PROTEIN KINASE JAK2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.M.MURRAY . 290 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15116.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 197 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 44 15.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 1 0.3 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 . 18 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 33.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 1 0 1 1 0 1 1 0 1 0 0 1 2 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 0 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 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 1 843 A Q 0 0 178 0, 0.0 2,-0.3 0, 0.0 74,-0.2 0.000 360.0 360.0 360.0 102.4 9.9 24.7 0.1 2 844 A F B -a 75 0A 43 72,-3.1 74,-0.6 1,-0.0 2,-0.5 -0.732 360.0-115.0 -97.1 142.9 13.5 23.6 -0.0 3 845 A E > - 0 0 95 -2,-0.3 3,-1.2 1,-0.1 4,-0.4 -0.697 14.3-146.5 -81.0 125.0 15.8 24.1 -3.1 4 846 A E G > S+ 0 0 89 -2,-0.5 3,-0.9 1,-0.3 -1,-0.1 0.779 95.0 61.5 -59.1 -37.3 16.9 20.9 -4.7 5 847 A R G 3 S+ 0 0 176 1,-0.2 -1,-0.3 3,-0.0 22,-0.0 0.765 105.8 46.0 -63.7 -28.2 20.3 22.3 -5.7 6 848 A H G < S+ 0 0 14 -3,-1.2 21,-2.9 22,-0.1 2,-0.7 0.407 88.8 99.8 -97.7 0.2 21.3 23.0 -2.0 7 849 A L E < -B 26 0A 34 -3,-0.9 2,-0.5 -4,-0.4 19,-0.2 -0.810 54.1-174.6 -94.2 108.0 20.2 19.5 -0.7 8 850 A K E -B 25 0A 63 17,-2.7 17,-2.8 -2,-0.7 2,-0.1 -0.919 21.9-119.1-111.2 127.7 23.2 17.2 -0.4 9 851 A F E +B 24 0A 104 -2,-0.5 15,-0.2 15,-0.2 3,-0.1 -0.314 34.7 163.3 -63.5 137.3 23.1 13.5 0.6 10 852 A L E - 0 0 50 13,-2.7 2,-0.3 1,-0.5 14,-0.2 0.766 54.6 -34.8-110.5 -57.2 24.8 12.1 3.6 11 853 A Q E -B 23 0A 99 12,-1.1 12,-3.2 0, 0.0 -1,-0.5 -0.942 60.2 -93.5-161.3 165.9 23.7 8.8 4.8 12 854 A Q E -B 22 0A 90 -2,-0.3 10,-0.2 10,-0.2 3,-0.1 -0.516 28.7-179.8 -79.5 153.5 20.7 6.7 4.9 13 855 A L E - 0 0 82 8,-2.6 2,-0.3 1,-0.3 9,-0.2 0.725 65.8 -6.5-119.8 -49.5 18.4 6.5 7.8 14 856 A G E -B 21 0A 40 7,-1.3 7,-3.0 2,-0.0 -1,-0.3 -0.890 67.5-149.7-153.4 130.3 15.5 4.1 7.4 15 857 A K - 0 0 142 -2,-0.3 2,-0.3 5,-0.3 5,-0.3 -0.663 26.2 -75.2-107.5 157.4 14.7 2.4 4.1 16 858 A G + 0 0 16 -2,-0.2 4,-0.0 3,-0.1 -2,-0.0 -0.835 38.7 167.9-125.1 156.9 11.4 1.3 2.6 17 859 A N S S- 0 0 133 -2,-0.3 3,-0.1 3,-0.0 -1,-0.1 -0.947 117.7 -22.7 79.6 12.0 9.3 -0.5 2.4 18 860 A F S S+ 0 0 127 1,-0.1 25,-0.3 24,-0.0 2,-0.3 0.521 136.6 40.7 83.4 6.9 7.5 2.1 0.2 19 861 A G - 0 0 12 23,-0.2 2,-0.3 24,-0.1 23,-0.2 -0.984 60.1-155.7-171.4 166.5 9.7 4.9 1.6 20 862 A S E - C 0 41A 2 21,-1.5 21,-2.0 -2,-0.3 2,-0.4 -0.961 7.5-150.2-157.2 138.7 13.2 6.0 2.7 21 863 A V E -BC 14 40A 22 -7,-3.0 -8,-2.6 -2,-0.3 -7,-1.3 -0.937 18.4-170.9-111.8 131.0 14.7 8.7 5.0 22 864 A E E -BC 12 39A 18 17,-2.6 17,-2.8 -2,-0.4 2,-0.6 -0.855 26.1-123.0-118.5 156.0 18.1 10.2 4.3 23 865 A M E +BC 11 38A 21 -12,-3.2 -13,-2.7 -2,-0.3 -12,-1.1 -0.877 44.5 174.0 -93.8 120.9 20.4 12.4 6.3 24 866 A C E -BC 9 37A 4 13,-2.6 13,-2.8 -2,-0.6 2,-0.5 -0.944 30.5-127.7-132.7 156.7 21.1 15.5 4.1 25 867 A R E -BC 8 36A 57 -17,-2.8 -17,-2.7 -2,-0.3 2,-0.9 -0.895 13.0-149.9-106.1 127.6 22.8 18.9 4.3 26 868 A Y E +BC 7 35A 42 9,-3.1 9,-1.0 -2,-0.5 -19,-0.2 -0.787 31.8 162.0 -97.8 98.7 21.0 22.0 3.4 27 869 A D + 0 0 0 -21,-2.9 3,-0.5 -2,-0.9 5,-0.1 -0.636 14.7 160.4-132.9 73.6 23.6 24.1 2.2 28 870 A P S S+ 0 0 66 0, 0.0 -1,-0.1 0, 0.0 6,-0.1 0.183 80.9 53.7 -95.0 5.8 22.7 27.0 0.1 29 871 A L S S- 0 0 126 4,-0.2 -2,-0.1 -23,-0.1 5,-0.1 0.593 99.4-139.9 -79.1 -35.2 25.8 29.0 0.5 30 872 A Q + 0 0 134 -3,-0.5 4,-0.1 3,-0.2 -3,-0.1 0.310 69.7 122.9 82.5 2.7 27.5 25.8 -0.7 31 873 A D S S- 0 0 116 2,-0.2 3,-0.1 1,-0.1 -4,-0.0 0.713 83.8-116.9 -61.0 -19.5 30.1 26.7 2.0 32 874 A N S S+ 0 0 87 1,-0.3 2,-0.6 -5,-0.1 -1,-0.1 0.577 86.6 113.9 77.5 19.2 29.6 23.3 3.7 33 875 A T + 0 0 89 -8,-0.0 2,-0.3 2,-0.0 -1,-0.3 -0.986 51.6 137.5-115.1 98.3 28.3 25.1 6.8 34 876 A G - 0 0 35 -2,-0.6 2,-0.2 -3,-0.1 -7,-0.2 -0.993 59.2 -93.8-151.0 162.6 24.7 23.9 6.8 35 877 A E E -C 26 0A 119 -9,-1.0 -9,-3.1 -2,-0.3 2,-0.5 -0.539 38.4-132.7 -75.1 134.5 21.7 22.7 8.6 36 878 A V E -C 25 0A 32 -2,-0.2 53,-0.8 -11,-0.2 2,-0.3 -0.825 31.8-178.1 -91.5 129.9 21.4 18.9 8.7 37 879 A V E -CD 24 88A 1 -13,-2.8 -13,-2.6 -2,-0.5 2,-0.5 -0.856 29.3-119.5-124.7 162.8 17.8 17.7 7.7 38 880 A A E -CD 23 87A 7 49,-3.3 49,-3.2 -2,-0.3 2,-0.5 -0.910 29.6-161.1-104.9 123.5 15.9 14.4 7.4 39 881 A V E -CD 22 86A 1 -17,-2.8 -17,-2.6 -2,-0.5 2,-0.4 -0.946 4.3-164.7-114.7 117.4 14.6 13.8 3.9 40 882 A K E +CD 21 85A 15 45,-2.7 45,-3.0 -2,-0.5 2,-0.3 -0.820 15.4 172.3 -99.9 138.1 11.8 11.3 3.2 41 883 A K E -C 20 0A 46 -21,-2.0 -21,-1.5 -2,-0.4 2,-0.3 -0.914 36.6 -93.0-139.1 163.9 11.2 10.2 -0.4 42 884 A L - 0 0 32 41,-0.5 3,-0.4 -2,-0.3 -23,-0.2 -0.652 23.0-159.5 -82.8 133.5 9.0 7.6 -2.3 43 885 A Q S S+ 0 0 62 -25,-0.3 -1,-0.1 -2,-0.3 -24,-0.1 0.811 91.1 7.7 -80.7 -35.1 10.7 4.2 -3.0 44 886 A H S S- 0 0 143 -26,-0.2 -1,-0.2 2,-0.0 5,-0.1 -0.565 89.3-154.1-146.7 69.3 8.4 3.1 -5.9 45 887 A S + 0 0 67 -3,-0.4 2,-0.3 4,-0.1 3,-0.1 -0.036 25.4 156.0 -47.7 143.5 6.2 6.2 -6.6 46 888 A T > - 0 0 70 1,-0.1 4,-2.8 0, 0.0 5,-0.2 -0.946 57.3 -89.3-159.6 173.7 2.8 5.6 -8.1 47 889 A E H > S+ 0 0 183 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.932 126.4 43.0 -62.7 -43.9 -0.4 7.4 -8.3 48 890 A E H > S+ 0 0 117 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.871 115.4 50.0 -65.2 -38.9 -1.8 5.9 -5.1 49 891 A H H > S+ 0 0 48 2,-0.2 4,-3.1 1,-0.2 -2,-0.2 0.894 110.0 50.3 -66.7 -41.4 1.5 6.3 -3.3 50 892 A L H X S+ 0 0 62 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.934 111.1 48.0 -63.0 -47.2 1.8 10.0 -4.3 51 893 A R H X S+ 0 0 37 -4,-2.0 4,-1.6 -5,-0.2 -2,-0.2 0.905 115.5 46.8 -57.4 -42.2 -1.8 10.7 -3.0 52 894 A D H X S+ 0 0 57 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.902 111.3 50.0 -65.0 -45.4 -0.8 8.8 0.2 53 895 A F H X S+ 0 0 5 -4,-3.1 4,-1.9 1,-0.2 -2,-0.2 0.870 108.9 53.1 -61.6 -39.4 2.5 10.7 0.6 54 896 A E H X S+ 0 0 104 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.880 108.2 49.9 -63.3 -41.0 0.7 14.0 0.1 55 897 A R H X S+ 0 0 91 -4,-1.6 4,-2.1 1,-0.2 -2,-0.2 0.937 110.6 51.0 -61.6 -45.6 -1.7 13.0 2.9 56 898 A E H X S+ 0 0 20 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.816 108.3 51.3 -59.0 -40.8 1.4 12.2 5.1 57 899 A I H X S+ 0 0 8 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.935 111.9 47.1 -64.1 -46.1 2.9 15.6 4.4 58 900 A E H X S+ 0 0 113 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.831 109.7 54.5 -63.7 -36.2 -0.3 17.3 5.4 59 901 A I H < S+ 0 0 9 -4,-2.1 4,-0.4 2,-0.2 -2,-0.2 0.965 114.3 39.2 -60.1 -56.7 -0.5 15.2 8.6 60 902 A L H >< S+ 0 0 2 -4,-2.2 3,-1.4 1,-0.2 11,-0.3 0.879 112.6 55.6 -63.6 -42.4 3.0 16.2 9.7 61 903 A K H 3< S+ 0 0 105 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.867 105.7 53.9 -56.8 -39.8 2.6 19.9 8.6 62 904 A S T 3< S+ 0 0 38 -4,-1.8 2,-0.5 -5,-0.2 -1,-0.3 0.593 95.2 89.2 -72.7 -12.3 -0.6 20.0 10.8 63 905 A L < + 0 0 5 -3,-1.4 8,-0.4 -4,-0.4 2,-0.3 -0.795 41.6 164.4 -99.3 127.3 1.4 18.8 13.9 64 906 A Q + 0 0 168 -2,-0.5 2,-0.3 6,-0.1 5,-0.1 -0.871 27.1 126.6-139.8 98.2 3.2 21.1 16.4 65 907 A H > - 0 0 58 3,-0.4 3,-1.8 -2,-0.3 56,-0.0 -0.983 65.8-116.9-155.1 146.5 4.2 19.5 19.7 66 908 A D T 3 S+ 0 0 96 -2,-0.3 4,-0.1 1,-0.3 55,-0.1 0.656 117.1 48.3 -56.8 -21.8 7.3 18.9 21.9 67 909 A N T 3 S+ 0 0 10 82,-0.1 83,-2.5 50,-0.1 2,-0.4 0.033 97.8 80.3-113.5 27.0 6.9 15.2 21.3 68 910 A I B < S-f 150 0B 3 -3,-1.8 -3,-0.4 81,-0.3 83,-0.2 -1.000 88.2-105.7-134.4 129.2 6.5 15.1 17.5 69 911 A V - 0 0 2 81,-2.1 2,-0.2 -2,-0.4 -6,-0.1 -0.306 47.5-105.8 -54.1 126.5 9.3 15.4 14.9 70 912 A K - 0 0 109 -4,-0.1 18,-2.0 1,-0.1 2,-0.4 -0.417 22.8-133.7 -63.3 131.1 9.2 19.0 13.4 71 913 A Y E + E 0 87A 55 -8,-0.4 16,-0.2 -11,-0.3 3,-0.1 -0.691 25.9 178.1 -77.6 130.7 7.9 19.3 9.8 72 914 A K E - 0 0 79 14,-3.0 2,-0.3 -2,-0.4 15,-0.2 0.829 44.1 -90.0-102.6 -44.1 10.4 21.6 7.9 73 915 A G E - E 0 86A 3 13,-1.8 13,-3.0 2,-0.0 -1,-0.4 -0.973 40.2 -73.0 166.1-156.3 8.9 21.7 4.4 74 916 A V E - E 0 85A 11 -2,-0.3 -72,-3.1 11,-0.2 2,-0.5 -0.917 22.8-143.5-131.8 156.2 8.9 20.0 1.0 75 917 A C E -aE 2 84A 0 9,-2.2 9,-1.7 -2,-0.3 2,-1.4 -0.994 5.4-154.4-122.7 122.8 11.3 19.8 -1.9 76 918 A Y E > - E 0 83A 72 -74,-0.6 4,-2.2 -2,-0.5 3,-0.2 -0.709 37.6-175.9 -95.4 78.2 9.9 19.7 -5.4 77 919 A S H >> + E 0 82A 3 -2,-1.4 4,-1.6 5,-0.5 5,-1.6 -0.207 51.9 41.2 -81.5 169.8 12.9 17.9 -6.8 78 920 A A H 45S- 0 0 47 3,-0.2 -1,-0.2 2,-0.2 5,-0.0 0.848 142.2 -50.6 52.4 42.3 14.0 16.8 -10.3 79 921 A G H 45S- 0 0 54 -3,-0.2 -2,-0.2 1,-0.2 -1,-0.2 0.942 108.4 -45.3 64.5 51.2 12.6 20.3 -11.3 80 922 A R H <5S+ 0 0 162 -4,-2.2 -3,-0.2 2,-0.2 -2,-0.2 0.780 121.3 98.9 69.9 32.1 9.2 20.2 -9.6 81 923 A R T <5S+ 0 0 205 -4,-1.6 2,-0.3 1,-0.1 -3,-0.2 0.247 76.7 52.6-128.2 4.1 8.4 16.7 -10.9 82 924 A N E - 0 0 13 -2,-0.5 3,-2.0 1,-0.1 52,-0.2 -0.877 3.7-157.7-104.5 106.9 17.8 14.1 15.4 91 933 A P T 3 S+ 0 0 90 0, 0.0 -1,-0.1 0, 0.0 52,-0.1 0.784 90.0 61.2 -52.3 -33.7 21.5 13.1 16.0 92 934 A Y T 3 S- 0 0 117 50,-0.6 6,-0.2 51,-0.2 51,-0.1 0.495 94.4-159.9 -72.3 -7.6 20.6 10.6 18.7 93 935 A G < - 0 0 27 -3,-2.0 49,-2.6 49,-0.2 -1,-0.2 -0.118 42.0 -1.3 62.2-154.4 18.5 8.5 16.2 94 936 A S B > -G 141 0B 16 47,-0.2 4,-2.4 1,-0.1 47,-0.3 -0.322 60.3-127.5 -68.4 150.4 15.7 6.0 17.1 95 937 A L H > S+ 0 0 0 45,-2.8 4,-3.0 42,-0.9 5,-0.2 0.848 110.2 62.7 -63.1 -35.1 14.9 5.2 20.7 96 938 A R H > S+ 0 0 92 41,-0.9 4,-1.4 44,-0.4 -1,-0.2 0.931 110.0 36.0 -54.3 -56.3 15.4 1.5 19.8 97 939 A D H > S+ 0 0 94 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.915 115.6 56.4 -65.6 -46.1 19.1 2.0 18.9 98 940 A Y H X S+ 0 0 8 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.885 111.8 41.7 -52.5 -47.9 19.6 4.6 21.8 99 941 A L H < S+ 0 0 0 -4,-3.0 4,-0.4 1,-0.2 -1,-0.2 0.767 111.0 57.2 -72.9 -28.4 18.3 2.1 24.4 100 942 A Q H < S+ 0 0 83 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.856 115.4 37.7 -67.7 -37.4 20.3 -0.8 22.8 101 943 A K H < S+ 0 0 150 -4,-2.1 3,-0.2 1,-0.2 -2,-0.2 0.889 125.2 33.2 -82.3 -47.8 23.5 1.3 23.2 102 944 A H S X S+ 0 0 24 -4,-2.3 4,-1.8 -5,-0.2 3,-0.2 0.112 73.0 132.8-100.2 28.3 23.1 3.0 26.6 103 945 A K T 4 S+ 0 0 61 -4,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.791 71.0 53.1 -57.5 -40.1 21.1 0.3 28.5 104 946 A E T 4 S+ 0 0 160 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.981 112.7 45.3 -50.5 -62.5 23.2 0.4 31.7 105 947 A R T 4 S+ 0 0 125 -3,-0.2 2,-0.7 1,-0.1 -2,-0.2 0.832 96.1 80.8 -48.1 -53.3 22.8 4.3 32.0 106 948 A I < - 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