==== 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 13-MAR-12 4E4N . COMPND 2 MOLECULE: TYROSINE-PROTEIN KINASE JAK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.EIGENBROT . 575 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29364.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 396 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 91 15.8 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 . 1 0.2 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 . 38 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 168 29.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.0 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 4 2 0 4 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 2 2 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 0 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 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 1 853 A G 0 0 131 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0-150.1 -46.1 66.9 -20.9 2 854 A D - 0 0 156 1,-0.1 2,-0.1 0, 0.0 0, 0.0 -0.369 360.0 -82.6 -78.3 160.3 -42.3 67.4 -21.0 3 855 A I - 0 0 163 -2,-0.1 2,-0.4 1,-0.1 -1,-0.1 -0.408 46.4-130.4 -58.2 133.4 -39.8 64.8 -19.8 4 856 A V + 0 0 138 -2,-0.1 2,-0.3 -3,-0.1 -1,-0.1 -0.771 33.3 173.3 -89.4 137.0 -39.4 65.0 -16.0 5 857 A S - 0 0 113 -2,-0.4 2,-0.4 3,-0.0 3,-0.0 -0.812 36.3 -83.9-134.7 173.8 -35.8 65.2 -14.8 6 858 A E - 0 0 174 -2,-0.3 2,-0.3 1,-0.1 -2,-0.0 -0.692 39.8-114.8 -89.7 129.7 -34.1 65.8 -11.4 7 859 A K - 0 0 194 -2,-0.4 -1,-0.1 1,-0.1 0, 0.0 -0.479 36.8-123.5 -53.9 117.6 -33.6 69.3 -10.0 8 860 A K - 0 0 195 -2,-0.3 -1,-0.1 1,-0.0 2,-0.1 -0.597 27.1-139.8 -71.5 118.2 -29.8 69.6 -10.0 9 861 A P - 0 0 97 0, 0.0 2,-1.1 0, 0.0 -1,-0.0 -0.372 34.4 -80.2 -77.4 162.1 -28.7 70.5 -6.4 10 862 A A - 0 0 99 -2,-0.1 2,-0.1 1,-0.1 -2,-0.0 -0.455 52.9-147.0 -66.5 96.4 -25.9 73.0 -5.6 11 863 A T - 0 0 137 -2,-1.1 2,-0.3 -3,-0.0 -1,-0.1 -0.400 12.8-162.6 -69.6 137.3 -22.8 70.9 -6.1 12 864 A E - 0 0 184 -2,-0.1 2,-0.4 2,-0.0 -1,-0.0 -0.913 20.7-116.2-118.8 146.5 -19.8 71.7 -3.9 13 865 A V - 0 0 134 -2,-0.3 0, 0.0 2,-0.0 0, 0.0 -0.713 18.1-150.7 -82.1 129.2 -16.2 70.7 -4.4 14 866 A D > - 0 0 86 -2,-0.4 3,-1.8 1,-0.1 -1,-0.0 -0.920 3.8-156.8 -95.1 113.7 -14.7 68.3 -1.8 15 867 A P T 3 S+ 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.515 91.2 59.3 -73.4 -3.9 -11.0 69.1 -1.7 16 868 A T T 3 S+ 0 0 46 70,-0.1 71,-2.6 2,-0.0 2,-0.6 0.336 86.2 87.8-101.6 3.7 -10.3 65.6 -0.3 17 869 A H B < -a 87 0A 85 -3,-1.8 2,-0.5 69,-0.2 71,-0.2 -0.927 61.6-166.0-103.6 117.2 -11.8 63.8 -3.3 18 870 A F - 0 0 11 69,-2.9 71,-0.4 -2,-0.6 2,-0.3 -0.901 17.7-129.9-105.8 125.3 -9.3 63.3 -6.0 19 871 A E >> - 0 0 70 -2,-0.5 3,-1.4 1,-0.1 4,-0.7 -0.583 8.3-136.0 -77.2 133.1 -10.6 62.3 -9.5 20 872 A K G >4 S+ 0 0 164 -2,-0.3 3,-1.2 69,-0.3 -1,-0.1 0.881 101.2 62.0 -52.9 -41.1 -9.0 59.2 -11.1 21 873 A R G 34 S+ 0 0 167 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.679 108.0 41.2 -65.7 -20.3 -8.8 61.0 -14.5 22 874 A F G <4 S+ 0 0 38 -3,-1.4 21,-3.1 20,-0.0 2,-0.9 0.452 89.3 98.2-103.2 -2.5 -6.5 63.8 -13.2 23 875 A L E << -B 42 0A 23 -3,-1.2 2,-0.5 -4,-0.7 19,-0.2 -0.758 58.0-172.8 -94.9 103.8 -4.3 61.6 -11.1 24 876 A K E -B 41 0A 122 17,-2.6 17,-2.6 -2,-0.9 2,-0.1 -0.880 18.8-126.6-112.8 121.8 -1.3 61.0 -13.3 25 877 A R E +B 40 0A 147 -2,-0.5 15,-0.3 15,-0.2 3,-0.1 -0.315 29.5 168.9 -69.2 138.6 1.5 58.6 -12.4 26 878 A I E - 0 0 73 13,-3.5 2,-0.3 1,-0.4 14,-0.2 0.736 61.0 -45.0-107.3 -56.2 5.2 59.8 -12.4 27 879 A R E -B 39 0A 118 12,-1.4 12,-3.5 0, 0.0 -1,-0.4 -0.975 61.6 -75.9-165.7 171.5 7.0 56.9 -10.7 28 880 A D E -B 38 0A 56 -2,-0.3 10,-0.3 10,-0.3 3,-0.1 -0.629 25.1-177.5 -80.9 137.9 7.1 54.4 -7.8 29 881 A L E S- 0 0 60 8,-3.1 2,-0.3 1,-0.4 9,-0.2 0.639 72.0 -25.2 -99.6 -27.6 8.1 55.6 -4.2 30 882 A G E -B 37 0A 31 7,-1.9 7,-2.5 2,-0.0 -1,-0.4 -0.955 58.5-165.5-173.2 161.2 7.8 52.1 -2.7 31 883 A E E +B 36 0A 126 -2,-0.3 5,-0.3 5,-0.2 2,-0.2 -0.992 5.5 179.7-155.7 159.9 6.2 48.7 -3.0 32 884 A G - 0 0 37 3,-3.0 -2,-0.0 -2,-0.3 0, 0.0 -0.638 53.8 -74.4-137.3-162.7 5.5 45.4 -1.3 33 885 A H S S+ 0 0 152 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.643 128.6 27.6 -79.6 -14.8 3.7 42.2 -2.0 34 886 A F S S- 0 0 68 1,-0.2 25,-2.3 23,-0.1 2,-0.3 0.492 125.1 -0.3-121.9 -11.1 0.2 43.6 -1.7 35 887 A G E - C 0 58A 14 23,-0.3 -3,-3.0 2,-0.0 2,-0.3 -0.943 50.9-135.9-164.4-176.9 0.6 47.3 -2.7 36 888 A K E -BC 31 57A 41 21,-1.9 21,-2.6 -2,-0.3 2,-0.4 -0.973 12.7-138.3-150.5 159.4 2.6 50.4 -3.7 37 889 A V E -BC 30 56A 26 -7,-2.5 -8,-3.1 -2,-0.3 -7,-1.9 -1.000 31.6-170.7-120.1 125.8 3.1 54.0 -3.1 38 890 A E E -BC 28 55A 22 17,-2.9 17,-2.7 -2,-0.4 2,-0.6 -0.880 25.9-123.0-120.2 147.6 3.5 56.1 -6.2 39 891 A L E +BC 27 54A 5 -12,-3.5 -13,-3.5 -2,-0.3 -12,-1.4 -0.816 43.1 169.2 -84.0 121.6 4.4 59.7 -7.0 40 892 A C E -BC 25 53A 4 13,-2.6 13,-2.9 -2,-0.6 2,-0.5 -0.897 32.9-135.0-126.2 160.3 1.6 61.3 -9.0 41 893 A R E -BC 24 52A 50 -17,-2.6 -17,-2.6 -2,-0.3 2,-0.9 -0.981 15.8-143.0-108.7 125.9 0.7 64.8 -10.2 42 894 A Y E +BC 23 51A 38 9,-2.9 9,-0.7 -2,-0.5 -19,-0.2 -0.819 31.6 173.7 -85.5 106.3 -2.9 65.7 -9.6 43 895 A D > + 0 0 20 -21,-3.1 3,-1.9 -2,-0.9 5,-0.2 -0.508 19.8 158.9-124.8 61.6 -3.3 67.7 -12.8 44 896 A P T 3 S+ 0 0 67 0, 0.0 -1,-0.2 0, 0.0 -21,-0.1 0.732 82.9 52.0 -58.1 -24.1 -6.9 68.8 -13.5 45 897 A E T 3 S- 0 0 154 -3,-0.2 -2,-0.1 -23,-0.1 -23,-0.0 0.565 101.1-138.2 -88.2 -10.5 -5.7 71.6 -15.8 46 898 A G S < S+ 0 0 62 -3,-1.9 -3,-0.0 -24,-0.1 -4,-0.0 0.783 73.7 106.1 62.8 31.6 -3.6 69.2 -17.8 47 899 A D S S- 0 0 83 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.086 94.2-105.4-126.8 20.2 -0.6 71.5 -18.1 48 900 A N S S+ 0 0 107 -5,-0.2 -5,-0.0 1,-0.1 -6,-0.0 0.758 94.8 107.2 60.9 28.1 1.9 69.8 -15.7 49 901 A T + 0 0 86 2,-0.1 3,-0.1 -8,-0.0 -1,-0.1 0.434 48.3 115.8-110.4 -1.6 1.4 72.5 -13.0 50 902 A G S S- 0 0 14 1,-0.1 -7,-0.2 -9,-0.1 2,-0.2 -0.064 75.7 -81.6 -66.2 167.0 -0.7 70.4 -10.6 51 903 A E E -C 42 0A 111 -9,-0.7 -9,-2.9 -10,-0.1 2,-0.4 -0.457 38.5-125.5 -71.5 136.1 0.3 69.4 -7.1 52 904 A Q E +C 41 0A 73 -11,-0.2 47,-0.7 -2,-0.2 2,-0.3 -0.701 37.1 178.4 -78.9 135.4 2.6 66.4 -6.6 53 905 A V E -CD 40 98A 0 -13,-2.9 -13,-2.6 -2,-0.4 2,-0.5 -0.943 31.3-120.3-135.8 152.7 1.1 63.8 -4.3 54 906 A A E -CD 39 97A 9 43,-2.9 43,-3.3 -2,-0.3 2,-0.5 -0.871 30.3-161.2 -93.1 132.8 2.0 60.4 -2.8 55 907 A V E -CD 38 96A 1 -17,-2.7 -17,-2.9 -2,-0.5 2,-0.5 -0.962 6.9-160.9-124.7 114.2 -0.6 57.8 -3.7 56 908 A K E +CD 37 95A 27 39,-2.7 39,-2.7 -2,-0.5 2,-0.3 -0.865 24.5 161.0 -98.0 124.3 -0.9 54.5 -1.8 57 909 A S E -C 36 0A 4 -21,-2.6 -21,-1.9 -2,-0.5 2,-0.3 -0.791 34.6-114.6-131.5 172.3 -2.8 51.7 -3.7 58 910 A L E -C 35 0A 46 35,-0.3 -23,-0.3 -2,-0.3 -24,-0.0 -0.828 30.1-114.2-107.3 149.9 -3.3 48.0 -3.7 59 911 A K 0 0 82 -25,-2.3 -26,-0.0 -2,-0.3 -23,-0.0 -0.583 360.0 360.0 -75.2 146.5 -2.2 45.6 -6.4 60 912 A P 0 0 175 0, 0.0 -1,-0.1 0, 0.0 -25,-0.0 -0.347 360.0 360.0 -58.8 360.0 -5.1 43.8 -8.2 61 ! 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 62 918 A H > 0 0 105 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -29.8 -6.3 44.0 2.0 63 919 A I H > + 0 0 66 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.920 360.0 51.9 -57.6 -48.0 -8.9 46.6 0.9 64 920 A A H > S+ 0 0 54 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.896 108.9 49.6 -58.8 -43.5 -10.4 46.6 4.4 65 921 A D H > S+ 0 0 63 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.877 109.8 51.2 -63.3 -40.3 -7.0 47.2 6.0 66 922 A L H X S+ 0 0 7 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.901 108.2 51.8 -63.1 -41.8 -6.2 50.1 3.6 67 923 A K H X S+ 0 0 92 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.895 111.4 47.9 -62.2 -39.6 -9.6 51.7 4.4 68 924 A K H X S+ 0 0 111 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.907 110.0 51.5 -65.8 -45.5 -8.7 51.4 8.1 69 925 A E H X S+ 0 0 18 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.911 110.0 50.5 -53.8 -46.8 -5.2 52.9 7.4 70 926 A I H X S+ 0 0 6 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.897 110.0 49.5 -59.1 -43.7 -6.9 55.8 5.6 71 927 A E H X S+ 0 0 88 -4,-2.0 4,-0.7 2,-0.2 -1,-0.2 0.845 111.5 49.3 -69.7 -32.6 -9.3 56.5 8.5 72 928 A I H >< S+ 0 0 18 -4,-2.1 3,-0.9 2,-0.2 -2,-0.2 0.978 115.6 41.9 -65.7 -54.2 -6.4 56.4 11.0 73 929 A L H >< S+ 0 0 2 -4,-2.5 3,-1.7 1,-0.3 11,-0.4 0.863 106.3 62.9 -64.4 -37.2 -4.2 58.9 9.0 74 930 A R H 3< S+ 0 0 99 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.783 109.6 41.8 -57.4 -31.3 -7.1 61.2 8.2 75 931 A N T << S+ 0 0 61 -3,-0.9 2,-0.5 -4,-0.7 -1,-0.3 0.183 91.3 99.1-108.4 13.8 -7.6 61.9 11.9 76 932 A L < + 0 0 14 -3,-1.7 2,-0.4 6,-0.1 8,-0.3 -0.911 46.0 179.0 -97.1 127.7 -3.9 62.2 12.9 77 933 A Y + 0 0 166 -2,-0.5 2,-0.3 6,-0.1 5,-0.1 -0.896 25.0 123.7-131.0 103.9 -2.7 65.9 13.2 78 934 A H > - 0 0 51 -2,-0.4 3,-1.9 3,-0.4 53,-0.0 -0.977 63.1-121.9-159.0 143.9 0.9 66.4 14.2 79 935 A E T 3 S+ 0 0 126 -2,-0.3 4,-0.1 1,-0.3 -1,-0.1 0.739 114.1 50.1 -64.3 -20.8 3.9 68.2 12.7 80 936 A N T 3 S+ 0 0 3 79,-0.1 80,-3.0 47,-0.1 2,-0.4 0.020 97.3 80.5-106.2 27.8 5.9 64.9 12.7 81 937 A I B < S-f 160 0B 3 -3,-1.9 -3,-0.4 78,-0.3 80,-0.2 -1.000 89.5-105.5-128.6 134.6 3.2 62.8 11.0 82 938 A V - 0 0 3 78,-2.7 2,-0.4 -2,-0.4 -6,-0.1 -0.187 41.9-105.9 -60.9 143.5 2.7 62.9 7.2 83 939 A K - 0 0 110 -4,-0.1 15,-2.4 -6,-0.1 2,-0.2 -0.621 19.4-138.5 -82.9 123.9 -0.3 64.8 6.0 84 940 A Y E + E 0 97A 47 -2,-0.4 13,-0.2 -11,-0.4 3,-0.1 -0.568 22.6 176.0 -62.7 135.4 -3.4 63.1 4.7 85 941 A K E - 0 0 51 11,-2.8 2,-0.3 1,-0.4 12,-0.2 0.644 48.1 -84.5-113.8 -36.9 -4.8 64.9 1.6 86 942 A G E - E 0 96A 0 10,-1.9 10,-3.0 -69,-0.0 -1,-0.4 -0.996 41.0 -74.7 166.9-155.6 -7.6 62.7 0.5 87 943 A I E -aE 17 95A 42 -71,-2.6 -69,-2.9 -2,-0.3 2,-0.4 -0.904 13.8-149.0-135.7 158.1 -8.8 59.7 -1.4 88 944 A C E - E 0 94A 6 6,-1.7 6,-2.6 -2,-0.3 2,-0.3 -0.999 32.0-179.8-123.9 127.0 -9.5 58.5 -4.9 89 945 A T E E 0 93A 59 -2,-0.4 -69,-0.3 -71,-0.4 4,-0.2 -0.945 360.0 360.0-133.8 154.3 -12.3 55.9 -5.2 90 946 A E 0 0 207 2,-1.1 -1,-0.1 -2,-0.3 3,-0.0 0.419 360.0 360.0 1.3 360.0 -14.2 53.7 -7.7 91 ! 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 92 951 A G 0 0 44 0, 0.0 -2,-1.1 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 142.4 -11.5 50.1 -4.6 93 952 A I E - E 0 89A 26 -4,-0.2 2,-0.3 -3,-0.0 -35,-0.3 -0.965 360.0-153.6-162.5 145.7 -9.7 53.1 -3.0 94 953 A K E - E 0 88A 64 -6,-2.6 -6,-1.7 -2,-0.3 2,-0.5 -0.957 18.6-133.5-122.7 144.4 -6.4 55.0 -3.1 95 954 A L E -DE 56 87A 0 -39,-2.7 -39,-2.7 -2,-0.3 2,-0.5 -0.867 17.5-155.4 -98.8 126.4 -4.9 57.1 -0.2 96 955 A I E +DE 55 86A 0 -10,-3.0 -11,-2.8 -2,-0.5 -10,-1.9 -0.901 19.9 169.7-107.9 127.9 -3.5 60.5 -1.2 97 956 A M E -DE 54 84A 9 -43,-3.3 -43,-2.9 -2,-0.5 -13,-0.2 -0.904 42.2 -85.1-131.2 156.8 -0.8 62.1 1.0 98 957 A E E -D 53 0A 31 -15,-2.4 2,-0.5 -2,-0.3 -45,-0.2 -0.341 48.1-122.7 -55.8 143.4 1.5 65.0 0.8 99 958 A F - 0 0 30 -47,-0.7 -47,-0.1 -59,-0.1 -1,-0.1 -0.849 17.4-160.1 -96.2 125.3 4.7 64.2 -1.2 100 959 A L > - 0 0 6 -2,-0.5 3,-2.3 1,-0.1 52,-0.2 -0.897 5.8-159.0-104.7 100.2 8.0 64.6 0.6 101 960 A P T 3 S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 52,-0.1 0.730 86.5 62.5 -55.8 -28.3 10.7 64.9 -2.2 102 961 A S T 3 S- 0 0 48 50,-0.6 51,-0.1 1,-0.2 6,-0.1 0.630 94.6-158.5 -70.2 -15.7 13.6 63.9 0.1 103 962 A G < - 0 0 17 -3,-2.3 49,-2.5 49,-0.2 -1,-0.2 -0.257 36.3 -18.1 74.3-156.8 12.0 60.5 0.7 104 963 A S B >> -G 151 0B 5 47,-0.2 4,-2.8 1,-0.1 3,-0.6 -0.338 64.2-106.8 -83.7 165.2 12.7 58.3 3.6 105 964 A L H 3> S+ 0 0 0 45,-2.3 4,-2.4 42,-1.1 43,-0.2 0.814 120.0 64.6 -56.6 -30.9 15.7 58.4 5.9 106 965 A K H 34 S+ 0 0 64 41,-0.6 -1,-0.2 44,-0.3 42,-0.1 0.870 113.0 32.2 -61.9 -38.3 16.8 55.2 4.1 107 966 A E H <> S+ 0 0 103 -3,-0.6 4,-0.6 2,-0.1 -2,-0.2 0.865 124.6 44.5 -80.4 -44.1 17.2 57.2 0.9 108 967 A Y H >X S+ 0 0 14 -4,-2.8 4,-0.8 1,-0.2 3,-0.7 0.906 103.9 56.8 -76.1 -45.3 18.2 60.5 2.4 109 968 A L H >< S+ 0 0 0 -4,-2.4 3,-1.1 1,-0.2 4,-0.5 0.896 102.7 53.0 -63.3 -44.1 20.8 59.7 5.0 110 969 A P H 34 S+ 0 0 65 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.826 115.4 44.0 -57.9 -28.0 23.3 57.9 2.8 111 970 A K H << S+ 0 0 175 -3,-0.7 -2,-0.2 -4,-0.6 3,-0.1 0.497 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1,-0.3 -1,-0.1 3,-0.0 3,-0.1 -0.340 113.7 19.1 -57.8 141.0 -9.4 51.0 26.2 172 1031 A D T 3 S+ 0 0 164 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.543 109.0 103.0 70.8 9.6 -8.4 49.5 29.6 173 1032 A K < - 0 0 107 -3,-1.9 -1,-0.2 -4,-0.1 3,-0.1 -0.879 62.3-149.8-119.9 155.6 -6.0 47.0 27.8 174 1033 A E S S+ 0 0 149 -2,-0.3 27,-0.5 1,-0.1 2,-0.3 0.614 72.7 19.1 -96.3 -18.6 -2.2 47.2 27.5 175 1034 A X E -J 200 0D 144 25,-0.2 2,-0.4 26,-0.1 -5,-0.3 -0.953 59.8-126.2-152.5 165.2 -1.7 45.5 24.1 176 1035 A X E -J 199 0D 130 23,-1.9 23,-2.7 -2,-0.3 2,-0.5 -0.940 23.8-142.3-115.3 137.2 -3.0 44.3 20.8 177 1036 A T E -J 198 0D 72 -2,-0.4 2,-0.3 21,-0.2 21,-0.2 -0.911 16.8-151.5-103.1 124.5 -2.7 40.7 19.6 178 1037 A V + 0 0 6 19,-2.1 3,-0.1 -2,-0.5 -2,-0.0 -0.718 21.4 178.5 -99.7 146.6 -1.9 40.2 15.9 179 1038 A K S S+ 0 0 169 -2,-0.3 2,-0.9 1,-0.2 -1,-0.1 0.776 72.2 68.6-105.4 -50.9 -2.9 37.2 13.7 180 1039 A D + 0 0 98 1,-0.2 -1,-0.2 2,-0.0 342,-0.1 -0.682 57.6 140.5 -76.4 103.8 -1.5 38.2 10.3 181 1040 A D > + 0 0 5 -2,-0.9 3,-1.2 340,-0.3 -1,-0.2 0.267 23.8 111.9-133.2 6.7 2.2 38.0 10.9 182 1041 A R T 3 S+ 0 0 91 339,-0.4 2,-0.6 1,-0.3 342,-0.5 0.932 86.8 37.6 -47.5 -60.9 3.9 36.5 7.7 183 1042 A D T 3 S+ 0 0 89 340,-0.1 -1,-0.3 2,-0.1 340,-0.1 -0.284 84.2 153.5 -96.8 48.8 5.7 39.6 6.6 184 1043 A S < - 0 0 16 -3,-1.2 2,-2.0 -2,-0.6 3,-0.2 -0.543 52.9-124.8 -76.0 139.6 6.7 41.0 10.0 185 1044 A P > + 0 0 17 0, 0.0 3,-2.3 0, 0.0 4,-0.4 -0.525 41.0 174.9 -78.9 73.2 9.8 43.2 10.3 186 1045 A V G > + 0 0 4 -2,-2.0 3,-1.3 1,-0.3 8,-0.1 0.775 67.8 62.5 -60.9 -30.7 11.2 40.8 12.9 187 1046 A F G 3 S+ 0 0 20 1,-0.3 -1,-0.3 -3,-0.2 42,-0.0 0.541 108.6 45.8 -74.5 -3.4 14.7 42.5 13.2 188 1047 A W G < S+ 0 0 32 -3,-2.3 2,-0.3 -45,-0.1 -1,-0.3 0.425 95.9 105.3-106.0 -2.2 12.7 45.5 14.5 189 1048 A Y < - 0 0 7 -3,-1.3 15,-0.1 -4,-0.4 14,-0.0 -0.577 66.4-126.8 -96.4 139.9 10.4 43.6 16.9 190 1049 A A >> - 0 0 0 -2,-0.3 4,-2.1 13,-0.2 3,-0.9 -0.332 35.9-103.6 -70.1 156.3 10.5 43.3 20.7 191 1050 A P H 3> S+ 0 0 2 0, 0.0 4,-3.5 0, 0.0 5,-0.3 0.840 120.9 56.0 -51.5 -41.0 10.6 39.8 22.3 192 1051 A E H 3> S+ 0 0 10 83,-0.3 6,-1.8 2,-0.2 4,-1.4 0.801 108.9 48.6 -64.2 -30.3 6.9 40.0 23.3 193 1052 A C H <> S+ 0 0 3 -3,-0.9 4,-1.7 4,-0.3 -1,-0.2 0.933 117.4 40.9 -69.2 -47.9 6.0 40.6 19.6 194 1053 A L H < S+ 0 0 1 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.1 0.919 123.0 37.6 -66.5 -46.7 8.2 37.8 18.4 195 1054 A M H < S+ 0 0 34 -4,-3.5 -3,-0.2 -5,-0.2 -1,-0.2 0.790 138.8 7.4 -81.8 -30.1 7.2 35.3 21.1 196 1055 A Q H < S- 0 0 101 -4,-1.4 -3,-0.2 -5,-0.3 -2,-0.2 0.408 87.9-118.2-135.9 0.9 3.5 36.1 21.5 197 1056 A S < + 0 0 9 -4,-1.7 -19,-2.1 1,-0.2 2,-0.5 0.840 64.6 146.1 55.6 33.8 2.4 38.5 18.9 198 1057 A K E -J 177 0D 39 -6,-1.8 2,-0.5 -21,-0.2 -1,-0.2 -0.900 33.5-160.2-100.6 131.1 1.5 41.0 21.6 199 1058 A F E +J 176 0D 5 -23,-2.7 -23,-1.9 -2,-0.5 2,-0.2 -0.947 14.3 172.1-121.4 110.0 2.1 44.7 20.8 200 1059 A Y E >> -J 175 0D 42 -2,-0.5 4,-1.0 -25,-0.2 3,-0.6 -0.614 50.3-107.5-100.9 167.6 2.4 47.3 23.5 201 1060 A I H >> S+ 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1,-0.2 2,-0.5 0.820 63.7 145.0 52.8 33.4 18.9 22.9 18.6 483 1057 B K E -T 462 0H 36 -6,-1.8 2,-0.5 -21,-0.2 -21,-0.2 -0.904 34.3-159.4-102.0 127.1 19.8 20.3 21.3 484 1058 B F E +T 461 0H 5 -23,-2.9 -23,-2.3 -2,-0.5 2,-0.3 -0.939 14.3 173.0-117.0 114.1 19.3 16.6 20.4 485 1059 B Y E >> -T 460 0H 44 -2,-0.5 3,-1.2 -25,-0.2 4,-1.0 -0.711 50.0-107.5-103.7 163.7 18.9 13.9 23.1 486 1060 B I H >> S+ 0 0 66 -27,-0.5 4,-1.7 -2,-0.3 3,-1.1 0.929 125.6 60.1 -51.1 -42.5 18.0 10.3 22.8 487 1061 B A H 3> S+ 0 0 21 1,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.744 96.0 60.8 -59.8 -23.4 14.8 11.5 24.4 488 1062 B S H <> S+ 0 0 2 -3,-1.2 4,-1.8 2,-0.2 -1,-0.3 0.812 102.0 50.9 -71.1 -33.8 14.3 13.8 21.3 489 1063 B D H S+ 0 0 6 -4,-2.1 5,-3.2 2,-0.2 6,-0.3 0.918 111.0 50.6 -59.1 -49.0 1.6 8.5 11.2 500 1074 B L H ><5S+ 0 0 0 -4,-2.5 3,-1.6 1,-0.2 -2,-0.2 0.939 110.0 49.8 -55.3 -49.1 1.6 4.7 11.4 501 1075 B L H 3<5S+ 0 0 9 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.731 111.9 47.7 -67.5 -24.9 -1.7 4.7 13.1 502 1076 B T T ><5S- 0 0 13 -4,-1.3 3,-1.2 -3,-0.3 -1,-0.3 0.273 114.1-117.4 -95.2 10.0 -3.3 7.0 10.5 503 1077 B Y T < 5 - 0 0 45 -3,-1.6 -3,-0.2 1,-0.3 -2,-0.1 0.834 60.0 -74.2 57.4 33.8 -1.8 4.9 7.7 504 1078 B C T 3 S+ 0 0 78 -2,-0.3 3,-1.1 1,-0.3 6,-0.3 0.830 102.3 57.2 -59.4 -34.4 -1.8 13.1 3.9 507 1081 B D G 3 S+ 0 0 129 1,-0.3 -1,-0.3 5,-0.1 -2,-0.0 0.685 113.9 39.8 -73.3 -15.0 -4.9 14.8 5.3 508 1082 B S G < S+ 0 0 36 -3,-1.4 -1,-0.3 -6,-0.1 -2,-0.2 0.178 87.2 132.4-113.5 11.6 -3.9 13.5 8.8 509 1083 B S S <> S- 0 0 17 -3,-1.1 4,-2.9 -4,-0.2 5,-0.2 -0.249 70.9-111.3 -66.0 155.0 -0.2 14.1 8.5 510 1084 B P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.850 119.7 49.8 -54.7 -37.3 1.6 15.8 11.5 511 1085 B M H > S+ 0 0 99 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.944 111.9 47.2 -66.4 -50.1 2.2 18.9 9.3 512 1086 B A H > S+ 0 0 29 -6,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.918 116.1 44.5 -54.7 -48.6 -1.4 19.1 8.2 513 1087 B L H X S+ 0 0 39 -4,-2.9 4,-1.8 2,-0.2 -2,-0.2 0.920 115.1 46.3 -68.0 -45.1 -2.7 18.6 11.7 514 1088 B F H X S+ 0 0 8 -4,-2.4 4,-2.5 -5,-0.2 5,-0.3 0.896 110.2 52.9 -64.5 -42.2 -0.3 21.1 13.4 515 1089 B L H X S+ 0 0 35 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.793 107.8 53.5 -64.5 -28.7 -0.9 23.8 10.7 516 1090 B K H < S+ 0 0 183 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.908 110.3 47.1 -66.1 -45.9 -4.6 23.4 11.4 517 1091 B M H < S+ 0 0 71 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.1 0.908 128.8 22.9 -60.2 -44.0 -3.9 24.0 15.2 518 1092 B I H < S- 0 0 20 -4,-2.5 -2,-0.2 1,-0.1 -3,-0.2 0.650 116.8 -94.8-103.0 -18.2 -1.7 27.0 14.6 519 1093 B G < - 0 0 16 -4,-2.3 3,-0.3 -5,-0.3 -3,-0.1 0.081 19.8-123.8 103.5 137.3 -2.7 28.4 11.1 520 1094 B P S S+ 0 0 93 0, 0.0 3,-0.3 0, 0.0 2,-0.2 0.541 97.1 65.6 -89.6 -8.1 -1.0 27.6 7.7 521 1095 B T + 0 0 83 1,-0.2 -339,-0.4 -6,-0.1 -340,-0.3 -0.364 66.9 100.9-114.9 51.9 -0.3 31.2 6.6 522 1096 B H > - 0 0 18 -3,-0.3 3,-2.3 1,-0.2 -1,-0.2 0.476 52.6-174.9-113.8 -6.4 2.3 32.3 9.2 523 1097 B G G > S+ 0 0 40 -3,-0.3 3,-1.4 1,-0.3 4,-0.2 -0.238 73.7 10.9 54.7-115.1 5.6 31.9 7.2 524 1098 B Q G 3 S+ 0 0 57 -342,-0.5 -282,-0.3 1,-0.3 4,-0.3 0.520 125.3 62.5 -77.4 -9.4 8.6 32.6 9.4 525 1099 B M G <> S+ 0 0 5 -3,-2.3 4,-2.5 1,-0.1 -1,-0.3 0.405 75.1 99.4 -90.8 1.4 6.5 32.7 12.6 526 1100 B T H <> S+ 0 0 14 -3,-1.4 4,-2.2 1,-0.2 -1,-0.1 0.922 82.7 43.8 -53.1 -51.7 5.5 29.0 12.1 527 1101 B V H > S+ 0 0 1 -288,-0.4 4,-2.9 2,-0.2 -1,-0.2 0.853 113.0 49.8 -70.0 -38.4 8.1 27.5 14.5 528 1102 B T H > S+ 0 0 12 -4,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.931 113.3 47.8 -65.6 -40.5 7.6 30.1 17.3 529 1103 B R H X S+ 0 0 55 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.869 112.4 50.4 -64.7 -35.4 3.8 29.5 17.0 530 1104 B L H X S+ 0 0 2 -4,-2.2 4,-2.4 -5,-0.3 5,-0.2 0.961 109.2 50.2 -64.5 -51.8 4.5 25.7 17.1 531 1105 B V H X S+ 0 0 12 -4,-2.9 4,-2.0 1,-0.2 -2,-0.2 0.852 109.9 52.0 -55.1 -39.6 6.7 26.1 20.2 532 1106 B N H X S+ 0 0 34 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.919 107.0 51.5 -65.2 -45.6 3.9 28.1 21.9 533 1107 B T H <>S+ 0 0 13 -4,-2.0 5,-1.8 1,-0.2 4,-0.4 0.954 112.1 46.8 -53.1 -52.9 1.3 25.4 21.1 534 1108 B L H ><5S+ 0 0 4 -4,-2.4 3,-0.8 1,-0.2 -1,-0.2 0.829 109.3 55.0 -60.3 -35.6 3.6 22.7 22.7 535 1109 B K H 3<5S+ 0 0 105 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.861 104.2 55.0 -63.2 -35.4 4.2 25.1 25.6 536 1110 B E T 3<5S- 0 0 129 -4,-1.9 -1,-0.2 -3,-0.4 -2,-0.2 0.520 121.4-108.2 -77.1 -7.4 0.4 25.2 26.2 537 1111 B G T < 5 + 0 0 37 -3,-0.8 2,-0.3 -4,-0.4 -3,-0.2 0.442 68.0 148.7 94.3 2.4 0.2 21.4 26.4 538 1112 B K < + 0 0 114 -5,-1.8 -1,-0.3 -6,-0.2 2,-0.3 -0.538 20.1 174.4 -72.0 127.1 -1.5 21.0 23.0 539 1113 B R - 0 0 31 -2,-0.3 16,-0.0 -3,-0.1 -5,-0.0 -0.842 42.3 -75.3-127.7 166.2 -0.5 17.7 21.4 540 1114 B L - 0 0 2 -2,-0.3 -1,-0.0 1,-0.1 -26,-0.0 -0.358 60.5-109.8 -58.8 142.7 -1.6 15.8 18.3 541 1115 B P - 0 0 67 0, 0.0 -1,-0.1 0, 0.0 -28,-0.0 -0.206 38.8 -79.5 -74.5 166.3 -5.0 14.2 18.8 542 1116 B C - 0 0 53 1,-0.1 3,-0.1 4,-0.0 6,-0.1 -0.452 51.1-115.5 -63.7 126.8 -5.8 10.5 19.1 543 1117 B P > - 0 0 5 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.266 42.3 -85.6 -57.4 151.0 -5.9 8.7 15.7 544 1118 B P T 3 S+ 0 0 96 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.315 114.6 8.8 -53.5 139.1 -9.2 7.3 14.7 545 1119 B N T 3 S+ 0 0 160 1,-0.2 -142,-0.1 -3,-0.1 -3,-0.0 0.576 92.9 138.0 64.2 12.7 -9.8 3.8 16.1 546 1120 B C < - 0 0 13 -3,-1.9 -1,-0.2 -4,-0.0 -4,-0.0 -0.804 54.0-126.5 -90.8 120.2 -6.7 4.1 18.3 547 1121 B P > - 0 0 34 0, 0.0 4,-2.2 0, 0.0 3,-0.4 -0.292 18.1-117.0 -66.0 150.6 -7.3 2.7 21.8 548 1122 B D H > S+ 0 0 96 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.853 113.0 60.3 -58.2 -38.2 -6.6 5.0 24.7 549 1123 B E H > S+ 0 0 106 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.928 108.8 43.5 -55.4 -45.7 -3.9 2.6 26.1 550 1124 B V H > S+ 0 0 1 -3,-0.4 4,-1.7 1,-0.2 -2,-0.2 0.923 113.7 51.8 -64.5 -43.7 -1.9 3.1 22.8 551 1125 B Y H X S+ 0 0 22 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.849 106.1 54.1 -63.9 -35.9 -2.5 6.8 22.8 552 1126 B Q H X S+ 0 0 82 -4,-2.7 4,-1.6 2,-0.2 -1,-0.2 0.879 106.1 52.0 -65.6 -39.0 -1.3 7.2 26.4 553 1127 B L H X S+ 0 0 21 -4,-1.5 4,-0.6 -5,-0.2 -1,-0.2 0.902 110.3 50.0 -59.5 -41.1 2.0 5.5 25.4 554 1128 B M H >< S+ 0 0 0 -4,-1.7 3,-0.9 1,-0.2 4,-0.4 0.872 106.4 54.9 -65.3 -40.4 2.2 8.0 22.6 555 1129 B R H >< S+ 0 0 82 -4,-2.2 3,-1.1 1,-0.2 -1,-0.2 0.823 99.1 61.0 -62.9 -31.7 1.6 10.8 25.0 556 1130 B K H >< S+ 0 0 94 -4,-1.6 10,-2.0 1,-0.3 3,-0.6 0.707 98.0 59.5 -71.9 -17.5 4.5 9.7 27.2 557 1131 B C T << S+ 0 0 0 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.676 104.4 53.1 -71.9 -20.6 6.8 10.3 24.1 558 1132 B W T < + 0 0 6 -3,-1.1 2,-0.2 -4,-0.4 -1,-0.2 0.048 66.5 140.5-114.1 27.0 5.6 14.0 24.2 559 1133 B E < - 0 0 81 -3,-0.6 6,-0.1 1,-0.1 5,-0.1 -0.529 58.6-125.6 -62.0 133.6 6.4 15.1 27.8 560 1134 B F S S+ 0 0 51 -2,-0.2 -83,-0.3 -26,-0.1 -1,-0.1 0.872 95.3 62.6 -55.5 -43.3 7.7 18.7 27.4 561 1135 B Q S > S- 0 0 104 1,-0.1 3,-1.7 -85,-0.1 4,-0.4 -0.743 79.7-141.7 -87.0 126.7 10.9 18.0 29.4 562 1136 B P G > S+ 0 0 20 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 0.840 100.3 60.2 -52.9 -37.9 13.2 15.3 27.8 563 1137 B S G 3 S+ 0 0 104 1,-0.3 -3,-0.1 -3,-0.0 -2,-0.0 0.681 103.3 51.9 -66.7 -21.5 14.1 13.8 31.2 564 1138 B N G < S+ 0 0 104 -3,-1.7 -1,-0.3 -5,-0.1 2,-0.1 0.413 88.5 107.7 -91.8 -3.1 10.4 13.0 31.8 565 1139 B R S < S- 0 0 21 -3,-1.4 -8,-0.2 -4,-0.4 -9,-0.1 -0.433 75.7-102.3 -78.2 153.3 9.8 11.2 28.6 566 1140 B T - 0 0 15 -10,-2.0 2,-0.2 -13,-0.2 -1,-0.1 -0.150 35.6-122.4 -61.5 161.2 9.4 7.4 28.2 567 1141 B S > - 0 0 59 1,-0.1 4,-1.8 -77,-0.0 5,-0.1 -0.656 20.4-113.2 -98.1 165.1 12.3 5.3 27.0 568 1142 B F H > S+ 0 0 4 -2,-0.2 4,-2.5 2,-0.2 5,-0.2 0.849 119.5 57.1 -62.7 -33.6 12.3 3.0 24.0 569 1143 B Q H > S+ 0 0 86 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.945 107.1 46.3 -62.5 -46.5 12.6 0.1 26.4 570 1144 B N H > S+ 0 0 72 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.839 110.9 53.5 -64.4 -37.4 9.4 1.2 28.2 571 1145 B L H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 5,-0.3 0.947 107.9 50.3 -60.4 -50.2 7.6 1.6 24.9 572 1146 B I H X S+ 0 0 7 -4,-2.5 4,-2.8 1,-0.2 5,-0.2 0.939 112.2 47.1 -54.0 -49.8 8.6 -1.9 23.8 573 1147 B E H X S+ 0 0 114 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.916 112.3 50.5 -58.4 -44.5 7.3 -3.3 27.2 574 1148 B G H X S+ 0 0 20 -4,-2.4 4,-1.3 2,-0.2 -2,-0.2 0.881 114.4 42.7 -62.3 -43.3 4.1 -1.3 26.9 575 1149 B F H X S+ 0 0 0 -4,-2.7 4,-1.4 2,-0.2 -2,-0.2 0.926 111.8 53.9 -67.4 -46.5 3.4 -2.5 23.3 576 1150 B E H X S+ 0 0 82 -4,-2.8 4,-0.9 -5,-0.3 -2,-0.2 0.829 105.9 54.2 -60.8 -32.4 4.3 -6.1 24.1 577 1151 B A H < S+ 0 0 69 -4,-1.9 3,-0.5 1,-0.2 -1,-0.2 0.897 109.2 48.0 -65.9 -40.8 1.8 -6.1 27.0 578 1152 B L H < S+ 0 0 65 -4,-1.3 -2,-0.2 1,-0.2 -1,-0.2 0.737 107.4 57.3 -69.9 -23.6 -0.9 -5.0 24.6 579 1153 B L H < 0 0 39 -4,-1.4 -1,-0.2 -5,-0.1 -2,-0.2 0.685 360.0 360.0 -84.5 -20.3 0.1 -7.7 22.1 580 1154 B K < 0 0 224 -4,-0.9 -3,-0.0 -3,-0.5 0, 0.0 -0.142 360.0 360.0 -71.5 360.0 -0.4 -10.6 24.6