==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 03-MAY-12 4F08 . COMPND 2 MOLECULE: TYROSINE-PROTEIN KINASE JAK2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.M.MURRAY . 580 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27870.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 406 70.0 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 15.3 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 . 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 . 1 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 . 37 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 190 32.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.2 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 2 0 2 2 0 2 0 0 2 3 1 0 1 1 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 2 2 5 1 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 1 843 A Q 0 0 174 0, 0.0 2,-0.5 0, 0.0 74,-0.2 0.000 360.0 360.0 360.0 51.7 3.8 -33.0 -17.5 2 844 A F B -a 75 0A 29 72,-2.3 74,-0.6 2,-0.0 2,-0.4 -0.841 360.0-145.0-102.1 128.6 2.7 -35.0 -20.6 3 845 A E > - 0 0 92 -2,-0.5 3,-1.2 72,-0.1 4,-0.1 -0.760 11.2-140.5 -92.9 129.9 -0.4 -34.2 -22.6 4 846 A E G > S+ 0 0 70 -2,-0.4 3,-1.8 1,-0.3 -1,-0.1 0.776 94.4 64.9 -61.9 -33.4 -2.3 -37.1 -24.1 5 847 A R G 3 S+ 0 0 181 1,-0.3 -1,-0.3 3,-0.0 22,-0.1 0.837 101.2 52.3 -59.3 -31.0 -3.2 -35.6 -27.5 6 848 A H G < S+ 0 0 23 -3,-1.2 21,-2.7 20,-0.1 2,-0.8 0.305 85.3 103.5 -90.6 8.4 0.5 -35.4 -28.4 7 849 A L E < -B 26 0A 29 -3,-1.8 2,-0.6 19,-0.2 19,-0.2 -0.844 55.1-166.9 -95.3 112.0 1.1 -39.1 -27.6 8 850 A K E -B 25 0A 65 17,-2.7 17,-2.5 -2,-0.8 2,-0.3 -0.879 18.3-130.0-101.0 118.4 1.3 -41.0 -30.8 9 851 A F E +B 24 0A 122 -2,-0.6 15,-0.2 15,-0.2 3,-0.1 -0.470 34.7 163.2 -70.1 130.7 1.0 -44.8 -30.4 10 852 A L E - 0 0 78 13,-2.6 2,-0.3 1,-0.3 14,-0.2 0.790 56.3 -35.1-110.6 -55.2 3.7 -46.8 -32.1 11 853 A Q E -B 23 0A 100 12,-2.0 12,-3.4 0, 0.0 2,-0.4 -0.987 56.4 -89.8-163.3 164.5 3.7 -50.3 -30.7 12 854 A Q E -B 22 0A 85 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.694 27.4-179.1 -83.6 131.1 3.3 -52.6 -27.6 13 855 A L E - 0 0 71 8,-3.5 2,-0.3 -2,-0.4 9,-0.2 0.595 60.7 -31.0-100.2 -15.7 6.4 -53.3 -25.5 14 856 A G E -B 21 0A 27 7,-1.3 7,-2.7 2,-0.0 -1,-0.3 -0.904 46.1-126.3 169.2 163.5 4.8 -55.5 -22.9 15 857 A K E -B 20 0A 140 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.853 16.1-171.4-130.8 158.6 2.0 -56.8 -20.8 16 858 A G - 0 0 43 3,-2.1 5,-0.0 -2,-0.3 -2,-0.0 -0.669 50.5 -82.8-138.7 178.8 1.6 -57.4 -17.0 17 859 A N S S- 0 0 117 -2,-0.2 3,-0.0 1,-0.2 156,-0.0 0.883 126.4 -3.6 -62.1 -32.6 -1.2 -59.0 -15.0 18 860 A F S S+ 0 0 53 25,-0.1 25,-3.8 23,-0.1 26,-1.2 0.218 127.6 63.5-144.9 7.3 -3.1 -55.7 -15.1 19 861 A G E - C 0 42A 6 23,-0.3 -3,-2.1 24,-0.2 2,-0.3 -0.822 53.1-162.3-129.4 172.5 -0.8 -53.2 -16.9 20 862 A S E -BC 15 41A 3 21,-1.9 21,-1.9 -2,-0.3 2,-0.4 -0.973 10.9-141.0-149.8 164.5 0.8 -52.7 -20.3 21 863 A V E -BC 14 40A 27 -7,-2.7 -8,-3.5 -2,-0.3 -7,-1.3 -0.990 17.4-168.0-133.7 124.5 3.7 -50.6 -21.8 22 864 A E E -BC 12 39A 27 17,-2.9 17,-2.6 -2,-0.4 2,-0.6 -0.852 23.4-128.9-113.6 145.8 3.6 -49.0 -25.2 23 865 A M E +BC 11 38A 28 -12,-3.4 -13,-2.6 -2,-0.4 -12,-2.0 -0.847 43.4 167.5 -83.9 121.4 6.2 -47.4 -27.4 24 866 A C E -BC 9 37A 4 13,-2.3 13,-3.4 -2,-0.6 2,-0.5 -0.947 34.3-130.8-132.3 156.8 4.9 -43.9 -28.3 25 867 A R E -BC 8 36A 68 -17,-2.5 -17,-2.7 -2,-0.3 2,-0.9 -0.938 16.1-143.7-105.2 129.4 6.3 -40.8 -29.8 26 868 A Y E +B 7 0A 40 9,-3.1 9,-0.4 -2,-0.5 -19,-0.2 -0.814 30.6 167.8 -92.2 105.4 5.6 -37.6 -27.9 27 869 A D > + 0 0 0 -21,-2.7 3,-1.9 -2,-0.9 5,-0.2 -0.538 13.8 159.6-126.1 70.3 5.1 -35.1 -30.8 28 870 A P T 3 S+ 0 0 52 0, 0.0 -1,-0.2 0, 0.0 -21,-0.1 0.807 79.4 56.2 -61.0 -34.5 3.7 -31.8 -29.6 29 871 A L T 3 S- 0 0 121 -3,-0.2 -2,-0.1 -23,-0.1 -3,-0.0 0.556 97.5-140.0 -73.4 -12.8 4.9 -30.0 -32.7 30 872 A Q S < S+ 0 0 104 -3,-1.9 -1,-0.1 1,-0.2 -3,-0.0 0.858 78.3 108.7 55.2 31.8 3.1 -32.4 -34.9 31 873 A D S S- 0 0 77 0, 0.0 -1,-0.2 0, 0.0 -4,-0.0 0.257 93.4-114.3-113.6 4.2 6.2 -32.2 -37.0 32 874 A N S S+ 0 0 86 -5,-0.2 -5,-0.1 1,-0.1 -6,-0.0 0.907 86.4 113.1 63.6 44.3 7.2 -35.7 -36.1 33 875 A T + 0 0 91 2,-0.1 2,-0.1 -7,-0.0 -6,-0.1 0.168 42.6 115.3-126.6 15.0 10.4 -34.6 -34.2 34 876 A G S S- 0 0 14 1,-0.1 -7,-0.2 -9,-0.0 2,-0.1 -0.377 71.2 -95.2 -81.2 164.7 9.4 -35.6 -30.7 35 877 A E - 0 0 104 -9,-0.4 -9,-3.1 -10,-0.1 2,-0.4 -0.399 31.2-117.3 -77.9 156.6 11.2 -38.2 -28.7 36 878 A V E +C 25 0A 37 -11,-0.3 53,-0.7 -2,-0.1 2,-0.3 -0.804 42.5 175.1 -90.3 133.4 10.0 -41.8 -28.4 37 879 A V E -CD 24 88A 0 -13,-3.4 -13,-2.3 -2,-0.4 2,-0.4 -0.841 31.9-109.2-133.4 168.4 9.1 -42.8 -24.9 38 880 A A E -CD 23 87A 7 49,-3.3 49,-3.1 -2,-0.3 2,-0.5 -0.881 28.8-164.5-102.9 135.8 7.7 -45.7 -22.9 39 881 A V E -CD 22 86A 1 -17,-2.6 -17,-2.9 -2,-0.4 2,-0.4 -0.972 3.7-167.4-123.3 122.6 4.1 -45.4 -21.5 40 882 A K E +CD 21 85A 13 45,-2.5 45,-2.7 -2,-0.5 2,-0.3 -0.900 17.2 165.5-106.9 134.3 2.7 -47.7 -18.9 41 883 A K E -CD 20 84A 57 -21,-1.9 -21,-1.9 -2,-0.4 2,-0.3 -0.863 35.1 -94.3-136.1 175.3 -1.0 -47.7 -18.2 42 884 A L E -C 19 0A 26 41,-0.5 -23,-0.3 -2,-0.3 3,-0.2 -0.682 18.0-172.0 -95.1 148.1 -3.6 -49.8 -16.4 43 885 A Q S S+ 0 0 98 -25,-3.8 2,-0.6 1,-0.4 -24,-0.2 0.741 89.6 36.3-101.4 -41.5 -5.8 -52.5 -17.9 44 886 A H S S- 0 0 111 -26,-1.2 2,-0.5 2,-0.1 -1,-0.4 -0.985 74.4-168.6-111.2 117.9 -7.8 -53.0 -14.8 45 887 A S + 0 0 63 -2,-0.6 2,-0.1 -3,-0.2 -3,-0.0 -0.470 20.1 158.9-106.5 61.9 -8.4 -49.7 -13.1 46 888 A T > - 0 0 49 -2,-0.5 4,-2.7 1,-0.1 5,-0.2 -0.484 56.8-112.1 -73.3 152.1 -9.9 -50.6 -9.7 47 889 A E H > S+ 0 0 151 1,-0.2 4,-2.0 2,-0.2 -1,-0.1 0.852 123.6 53.5 -50.9 -34.1 -9.5 -48.0 -7.0 48 890 A E H > S+ 0 0 102 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.962 107.7 47.5 -62.7 -53.8 -7.1 -50.5 -5.4 49 891 A H H > S+ 0 0 34 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.839 109.8 53.8 -62.3 -36.3 -5.0 -50.9 -8.6 50 892 A L H X S+ 0 0 35 -4,-2.7 4,-3.0 2,-0.2 5,-0.3 0.936 104.6 54.5 -57.8 -52.1 -4.8 -47.1 -9.0 51 893 A R H X S+ 0 0 32 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.949 110.1 47.8 -46.8 -53.1 -3.5 -46.8 -5.4 52 894 A D H X S+ 0 0 30 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.877 112.0 48.4 -56.0 -43.6 -0.7 -49.2 -6.3 53 895 A F H X S+ 0 0 3 -4,-1.9 4,-3.4 2,-0.2 5,-0.2 0.934 108.1 52.8 -68.5 -48.2 0.2 -47.5 -9.5 54 896 A E H X S+ 0 0 88 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.901 112.7 46.9 -51.2 -42.2 0.4 -44.1 -8.0 55 897 A R H X S+ 0 0 102 -4,-2.1 4,-2.5 -5,-0.3 -2,-0.2 0.876 110.3 52.0 -69.0 -38.2 2.8 -45.6 -5.4 56 898 A E H X S+ 0 0 14 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.923 109.4 50.5 -62.5 -43.3 4.7 -47.3 -8.2 57 899 A I H X S+ 0 0 5 -4,-3.4 4,-2.7 2,-0.2 -2,-0.2 0.903 110.7 49.3 -59.8 -43.5 5.0 -44.0 -9.9 58 900 A E H X S+ 0 0 105 -4,-2.0 4,-1.6 -5,-0.2 -2,-0.2 0.920 110.1 50.7 -61.7 -48.4 6.3 -42.4 -6.7 59 901 A I H < S+ 0 0 9 -4,-2.5 4,-0.3 1,-0.2 3,-0.3 0.924 114.0 43.6 -54.9 -49.9 8.8 -45.0 -6.1 60 902 A L H >< S+ 0 0 3 -4,-2.4 3,-1.8 1,-0.2 11,-0.3 0.904 109.7 55.0 -69.0 -41.1 10.2 -44.7 -9.6 61 903 A K H 3< S+ 0 0 111 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.802 106.4 55.7 -58.0 -28.3 10.2 -40.9 -9.6 62 904 A S T 3< S+ 0 0 38 -4,-1.6 2,-0.4 -3,-0.3 -1,-0.3 0.532 91.3 89.5 -84.7 -7.9 12.3 -41.3 -6.4 63 905 A L < + 0 0 10 -3,-1.8 8,-0.4 -4,-0.3 2,-0.3 -0.781 45.1 172.7 -98.1 135.5 15.0 -43.4 -8.1 64 906 A Q + 0 0 166 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.852 27.5 122.5-142.5 101.5 18.1 -41.9 -9.8 65 907 A H > - 0 0 54 3,-0.4 3,-1.6 -2,-0.3 56,-0.0 -0.991 65.7-117.5-163.7 147.4 20.7 -44.3 -10.9 66 908 A D T 3 S+ 0 0 98 -2,-0.3 4,-0.1 1,-0.3 -1,-0.1 0.809 116.2 48.1 -60.6 -28.9 22.6 -45.4 -14.0 67 909 A N T 3 S+ 0 0 12 50,-0.1 83,-3.0 82,-0.1 2,-0.4 0.178 98.7 80.7-103.1 17.7 21.1 -48.9 -13.7 68 910 A I B < S-f 150 0B 2 -3,-1.6 -3,-0.4 81,-0.3 83,-0.2 -0.991 87.6-107.3-127.2 130.6 17.5 -47.8 -13.1 69 911 A V - 0 0 3 81,-2.4 2,-0.3 -2,-0.4 -6,-0.1 -0.222 43.3-107.7 -54.8 135.6 15.2 -46.8 -15.9 70 912 A K - 0 0 113 -4,-0.1 18,-2.0 1,-0.1 2,-0.5 -0.478 18.2-136.5 -78.0 129.6 14.5 -43.1 -16.0 71 913 A Y E + E 0 87A 55 -8,-0.4 16,-0.2 -11,-0.3 3,-0.1 -0.730 23.4 177.9 -78.4 125.1 11.2 -41.7 -14.9 72 914 A K E - 0 0 74 14,-2.9 2,-0.3 -2,-0.5 15,-0.2 0.729 47.9 -84.4 -99.6 -29.5 10.2 -39.1 -17.5 73 915 A G E - E 0 86A 0 13,-2.0 13,-3.4 -72,-0.0 -1,-0.3 -0.986 39.9 -80.2 156.6-167.9 6.8 -38.0 -16.1 74 916 A V E - E 0 85A 29 -2,-0.3 -72,-2.3 11,-0.2 2,-0.3 -0.899 24.6-160.8-130.5 163.7 3.0 -38.7 -16.0 75 917 A C E +aE 2 84A 1 9,-2.3 9,-1.5 -2,-0.3 2,-0.3 -0.999 14.8 161.1-145.2 144.4 0.0 -38.1 -18.1 76 918 A Y - 0 0 106 -74,-0.6 2,-0.2 -2,-0.3 7,-0.1 -0.867 37.7-127.2-163.9 130.4 -3.7 -38.1 -17.5 77 919 A S >> - 0 0 47 5,-0.3 4,-0.9 -2,-0.3 5,-0.8 -0.542 34.9-133.0 -63.6 141.4 -6.9 -36.8 -18.9 78 920 A A T 45S+ 0 0 82 -2,-0.2 2,-0.1 3,-0.2 -1,-0.1 -0.529 88.6 93.5-133.7 71.4 -8.6 -34.9 -16.1 79 921 A G T 45S- 0 0 63 -2,-0.1 -1,-0.1 0, 0.0 -3,-0.0 0.504 110.2 -21.0 91.0 163.3 -10.9 -36.3 -16.8 80 922 A R T 45S- 0 0 103 -2,-0.1 3,-0.2 1,-0.1 -2,-0.2 0.312 98.7-102.0 -77.4 18.6 -11.5 -39.6 -15.0 81 923 A R T <5 - 0 0 112 -4,-0.9 2,-2.7 1,-0.2 -3,-0.2 0.918 44.5-168.1 61.7 52.1 -7.8 -39.4 -14.1 82 924 A N < - 0 0 87 -5,-0.8 -5,-0.3 1,-0.1 -1,-0.2 -0.394 20.7-149.4 -79.3 78.5 -6.6 -42.0 -16.7 83 925 A L + 0 0 14 -2,-2.7 -41,-0.5 -3,-0.2 2,-0.3 -0.099 21.4 178.8 -58.0 140.1 -3.2 -42.2 -15.1 84 926 A K E -DE 41 75A 25 -9,-1.5 -9,-2.3 -43,-0.1 2,-0.5 -0.989 20.1-140.5-144.6 134.4 -0.1 -43.0 -17.3 85 927 A L E -DE 40 74A 1 -45,-2.7 -45,-2.5 -2,-0.3 2,-0.6 -0.818 13.4-153.7 -97.5 127.4 3.5 -43.4 -16.5 86 928 A I E +DE 39 73A 0 -13,-3.4 -14,-2.9 -2,-0.5 -13,-2.0 -0.879 21.2 167.1-102.3 123.0 6.1 -42.0 -18.9 87 929 A M E -DE 38 71A 13 -49,-3.1 -49,-3.3 -2,-0.6 -16,-0.2 -0.831 43.0 -85.9-125.0 164.7 9.6 -43.5 -18.9 88 930 A E E -D 37 0A 20 -18,-2.0 2,-0.5 -2,-0.3 -51,-0.2 -0.362 45.2-121.2 -64.3 148.6 12.5 -43.4 -21.2 89 931 A Y - 0 0 68 -53,-0.7 -53,-0.1 -65,-0.1 -1,-0.1 -0.834 17.4-149.9 -97.4 130.3 12.4 -45.8 -24.1 90 932 A L > - 0 0 9 -2,-0.5 3,-1.6 1,-0.1 52,-0.2 -0.901 3.3-154.0-105.2 120.2 15.3 -48.3 -24.3 91 933 A P T 3 S+ 0 0 77 0, 0.0 -1,-0.1 0, 0.0 52,-0.1 0.700 90.3 53.1 -71.9 -25.0 16.0 -49.3 -27.9 92 934 A Y T 3 S- 0 0 109 50,-1.0 6,-0.2 1,-0.2 51,-0.1 0.504 95.7-156.6 -86.6 -6.3 17.5 -52.7 -27.2 93 935 A G < + 0 0 27 -3,-1.6 49,-3.2 49,-0.3 -1,-0.2 -0.184 44.8 3.6 67.9-156.3 14.5 -53.8 -25.1 94 936 A S B >> -G 141 0B 18 47,-0.2 4,-3.0 1,-0.1 3,-0.6 -0.393 60.1-129.4 -71.5 141.2 14.6 -56.5 -22.4 95 937 A L H 3> S+ 0 0 0 45,-3.0 4,-3.2 42,-0.5 5,-0.3 0.863 108.7 62.9 -51.2 -40.3 17.7 -58.3 -21.5 96 938 A R H 3> S+ 0 0 93 41,-1.5 4,-1.4 44,-0.4 -1,-0.3 0.921 110.3 35.1 -51.5 -51.1 15.8 -61.5 -22.0 97 939 A D H <> S+ 0 0 97 -3,-0.6 4,-2.5 40,-0.2 5,-0.2 0.931 118.1 52.8 -74.5 -40.3 15.2 -60.9 -25.7 98 940 A Y H X S+ 0 0 6 -4,-3.0 4,-2.1 1,-0.2 -2,-0.2 0.967 107.0 50.9 -55.7 -58.5 18.5 -59.2 -26.2 99 941 A L H < S+ 0 0 1 -4,-3.2 4,-0.3 1,-0.2 -1,-0.2 0.855 111.8 49.2 -47.1 -44.7 20.5 -62.1 -24.7 100 942 A Q H >< S+ 0 0 79 -4,-1.4 3,-1.1 -5,-0.3 -1,-0.2 0.954 110.5 48.3 -62.2 -54.4 18.6 -64.5 -26.9 101 943 A K H 3< S+ 0 0 156 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.797 123.0 33.5 -52.9 -34.0 19.2 -62.6 -30.2 102 944 A H T >X + 0 0 29 -4,-2.1 4,-2.1 -5,-0.2 3,-1.2 0.114 68.1 129.0-120.3 24.7 22.9 -62.1 -29.5 103 945 A K T <4 S+ 0 0 69 -3,-1.1 -1,-0.2 -4,-0.3 -2,-0.1 0.883 77.1 57.2 -47.9 -40.0 24.0 -65.2 -27.7 104 946 A E T 34 S+ 0 0 175 -4,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.832 111.2 40.8 -61.2 -37.5 26.9 -65.5 -30.2 105 947 A R T <4 S+ 0 0 130 -3,-1.2 2,-0.7 1,-0.1 -1,-0.2 0.883 101.3 77.8 -75.0 -40.3 28.3 -62.0 -29.4 106 948 A I < - 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0 0 16 -3,-0.9 15,-0.1 -4,-0.5 -3,-0.0 -0.500 66.8-125.1 -79.5 137.2 10.2 -66.9 -5.5 180 1022 A A >> - 0 0 0 -2,-0.2 4,-2.3 8,-0.1 3,-0.7 -0.400 32.1-106.5 -72.2 154.4 12.2 -67.7 -2.4 181 1023 A P H 3> S+ 0 0 19 0, 0.0 4,-3.3 0, 0.0 5,-0.3 0.857 119.8 51.1 -53.0 -45.5 10.7 -70.3 -0.0 182 1024 A E H 3>>S+ 0 0 16 2,-0.2 4,-2.6 1,-0.2 6,-1.1 0.819 108.6 53.5 -65.6 -30.2 9.6 -67.9 2.6 183 1025 A S H <>5S+ 0 0 5 -3,-0.7 4,-1.7 4,-0.3 -1,-0.2 0.965 113.0 43.2 -66.0 -49.5 7.8 -65.9 -0.1 184 1026 A L H <5S+ 0 0 26 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.926 126.3 32.0 -59.4 -46.4 6.0 -69.1 -1.2 185 1027 A T H <5S+ 0 0 72 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.902 138.7 14.6 -83.0 -44.6 5.2 -70.2 2.3 186 1028 A E H <5S- 0 0 78 -4,-2.6 -3,-0.2 -5,-0.3 -2,-0.2 0.481 90.9-120.3-109.0 -3.3 4.8 -67.0 4.2 187 1029 A S << + 0 0 27 -4,-1.7 -19,-1.8 -5,-0.7 2,-0.5 0.936 59.2 157.9 59.4 43.0 4.4 -64.3 1.5 188 1030 A K E -J 167 0D 38 -6,-1.1 2,-0.4 -21,-0.2 -1,-0.2 -0.906 22.5-172.6-107.4 125.3 7.4 -62.7 3.0 189 1031 A F E +J 166 0D 5 -23,-2.4 -23,-2.1 -2,-0.5 2,-0.3 -0.965 17.0 148.0-123.8 128.9 9.5 -60.4 0.9 190 1032 A S E > -J 165 0D 15 -2,-0.4 4,-2.1 -25,-0.2 -57,-0.2 -0.834 65.2 -88.5-143.6 173.9 12.8 -58.9 2.0 191 1033 A V H > S+ 0 0 54 -27,-0.5 4,-1.9 -2,-0.3 3,-0.2 0.962 129.9 55.9 -53.4 -45.3 16.0 -57.8 0.5 192 1034 A A H > S+ 0 0 20 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.859 102.5 52.8 -58.6 -39.9 17.0 -61.5 1.0 193 1035 A S H > S+ 0 0 2 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.917 108.4 53.3 -58.2 -41.2 14.0 -62.7 -1.0 194 1036 A D H X S+ 0 0 2 -4,-2.1 4,-2.1 -3,-0.2 -2,-0.2 0.863 106.2 51.4 -58.8 -40.4 15.3 -60.3 -3.7 195 1037 A V H X S+ 0 0 1 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.887 106.2 55.0 -63.4 -42.7 18.8 -61.9 -3.6 196 1038 A W H X S+ 0 0 7 -4,-2.2 4,-1.3 1,-0.2 -2,-0.2 0.941 110.3 45.7 -54.1 -48.1 17.2 -65.3 -4.0 197 1039 A S H X S+ 0 0 7 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.875 106.8 59.1 -65.0 -36.9 15.5 -64.0 -7.2 198 1040 A F H X S+ 0 0 1 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.910 99.5 57.6 -56.3 -42.8 18.8 -62.5 -8.3 199 1041 A G H X S+ 0 0 0 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.925 107.3 47.6 -53.2 -47.2 20.3 -66.0 -8.2 200 1042 A V H X S+ 0 0 1 -4,-1.3 4,-3.4 1,-0.2 -1,-0.2 0.878 108.7 53.9 -61.5 -42.0 17.7 -67.1 -10.6 201 1043 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.915 108.0 50.5 -56.8 -42.4 18.4 -64.1 -12.8 202 1044 A L H X S+ 0 0 1 -4,-2.6 4,-1.7 2,-0.2 -2,-0.2 0.883 110.7 50.1 -63.5 -38.6 22.0 -65.1 -12.8 203 1045 A Y H X S+ 0 0 1 -4,-1.9 4,-1.2 -5,-0.2 3,-0.5 0.964 106.9 53.2 -61.6 -55.4 20.9 -68.5 -13.8 204 1046 A E H ><>S+ 0 0 6 -4,-3.4 3,-1.2 1,-0.3 5,-1.2 0.920 107.0 54.7 -43.8 -51.6 18.7 -67.1 -16.6 205 1047 A L H ><5S+ 0 0 1 -4,-2.6 3,-1.5 1,-0.3 -1,-0.3 0.895 108.1 46.2 -54.5 -43.6 21.8 -65.3 -17.9 206 1048 A F H 3<5S+ 0 0 2 -4,-1.7 -1,-0.3 -3,-0.5 -2,-0.2 0.576 104.9 59.8 -86.1 -4.2 23.9 -68.4 -18.1 207 1049 A T T X<5S- 0 0 14 -3,-1.2 3,-2.0 -4,-1.2 -1,-0.3 0.436 100.1-137.1 -89.8 -3.1 21.3 -70.4 -19.8 208 1050 A Y T < 5 - 0 0 39 -3,-1.5 -3,-0.2 -4,-0.4 -105,-0.1 0.737 61.2 -72.3 50.2 20.5 21.4 -67.7 -22.5 209 1051 A I T 3 S+ 0 0 174 -2,-0.3 3,-1.6 1,-0.3 6,-0.2 0.895 100.8 53.6 -63.6 -43.1 13.8 -72.4 -23.7 212 1054 A S G 3 S+ 0 0 63 1,-0.3 -1,-0.3 5,-0.1 -2,-0.1 0.706 108.5 54.9 -63.0 -16.9 14.2 -76.0 -22.4 213 1055 A K G < S+ 0 0 60 -3,-1.1 -1,-0.3 -6,-0.1 -2,-0.2 0.291 77.7 125.2-105.7 9.2 16.4 -74.6 -19.6 214 1056 A S S <> S- 0 0 31 -3,-1.6 4,-3.9 -4,-0.2 5,-0.3 -0.295 72.2-111.5 -66.9 152.9 14.1 -72.0 -18.1 215 1057 A P H > S+ 0 0 2 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.892 117.5 49.7 -51.2 -46.1 13.2 -72.0 -14.4 216 1058 A P H > S+ 0 0 37 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.950 116.9 41.6 -62.4 -44.7 9.6 -73.0 -15.0 217 1059 A A H > S+ 0 0 37 -6,-0.2 4,-3.3 2,-0.2 5,-0.3 0.949 115.7 48.6 -65.0 -51.5 10.6 -75.8 -17.3 218 1060 A E H X S+ 0 0 9 -4,-3.9 4,-1.9 1,-0.2 -1,-0.2 0.875 116.3 43.6 -58.9 -37.5 13.5 -77.0 -15.1 219 1061 A F H X S+ 0 0 11 -4,-2.8 4,-2.5 -5,-0.3 5,-0.2 0.893 114.4 48.4 -75.4 -39.4 11.3 -77.0 -12.0 220 1062 A M H X S+ 0 0 31 -4,-2.6 4,-2.9 -5,-0.3 -2,-0.2 0.903 111.1 51.1 -66.9 -40.7 8.3 -78.6 -13.7 221 1063 A R H < S+ 0 0 140 -4,-3.3 -1,-0.2 -5,-0.2 -2,-0.2 0.955 114.0 46.1 -55.4 -48.1 10.6 -81.2 -15.1 222 1064 A M H < S+ 0 0 61 -4,-1.9 -2,-0.2 -5,-0.3 -1,-0.2 0.827 119.3 38.5 -65.7 -34.7 11.9 -81.6 -11.5 223 1065 A I H < S- 0 0 21 -4,-2.5 -1,-0.2 -5,-0.1 -2,-0.2 0.777 120.6-103.0 -83.9 -30.5 8.4 -81.8 -9.9 224 1066 A G >< - 0 0 19 -4,-2.9 3,-1.5 -5,-0.2 -3,-0.2 0.294 18.5-114.7 101.6 126.2 6.8 -83.8 -12.7 225 1067 A N T 3 S+ 0 0 111 1,-0.3 -4,-0.1 -4,-0.1 -1,-0.1 0.418 104.6 79.1 -76.1 -0.1 4.6 -82.2 -15.4 226 1068 A D T 3 S+ 0 0 117 -6,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.714 74.9 100.7 -74.1 -22.6 1.5 -84.2 -14.2 227 1069 A K < + 0 0 50 -3,-1.5 2,-0.3 -7,-0.2 -3,-0.1 -0.312 52.4 174.9 -65.8 145.4 1.2 -81.6 -11.4 228 1070 A Q > - 0 0 153 -2,-0.0 3,-1.2 0, 0.0 4,-0.3 -0.976 36.9 -9.5-150.4 161.5 -1.4 -78.8 -11.7 229 1071 A G T >> S- 0 0 59 -2,-0.3 3,-1.1 1,-0.3 4,-0.7 -0.150 126.0 -4.3 53.5-132.4 -3.0 -75.8 -10.0 230 1072 A Q H >> S+ 0 0 146 1,-0.3 4,-1.5 2,-0.2 3,-0.7 0.866 125.8 71.5 -59.9 -39.5 -2.2 -75.5 -6.3 231 1073 A M H <> S+ 0 0 88 -3,-1.2 4,-2.4 1,-0.3 5,-0.3 0.843 88.2 62.1 -49.0 -41.6 -0.2 -78.7 -6.4 232 1074 A I H <> S+ 0 0 34 -3,-1.1 4,-2.4 -4,-0.3 -1,-0.3 0.949 105.4 46.8 -47.9 -55.4 2.6 -77.1 -8.4 233 1075 A V H S+ 0 0 37 -4,-3.6 5,-2.7 1,-0.2 3,-0.5 0.930 113.5 40.3 -56.0 -52.1 11.4 -79.5 -3.4 240 1082 A L H ><5S+ 0 0 3 -4,-2.7 3,-2.3 1,-0.2 -1,-0.2 0.898 109.0 61.2 -65.2 -40.6 13.3 -76.4 -2.2 241 1083 A K H 3<5S+ 0 0 132 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.809 106.6 47.9 -54.8 -32.5 12.8 -77.4 1.4 242 1084 A N T 3<5S- 0 0 113 -4,-1.5 -1,-0.3 -3,-0.5 -2,-0.2 -0.017 125.4-102.2 -99.7 27.4 14.8 -80.5 0.5 243 1085 A N T < 5 + 0 0 108 -3,-2.3 -3,-0.2 1,-0.2 2,-0.2 0.713 64.5 159.1 57.2 25.4 17.5 -78.6 -1.3 244 1086 A G < + 0 0 17 -5,-2.7 2,-0.3 -6,-0.2 -1,-0.2 -0.562 20.1 175.1 -65.7 141.7 16.3 -79.3 -4.8 245 1087 A R - 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