==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 09-AUG-12 4GJ3 . COMPND 2 MOLECULE: NON-RECEPTOR TYROSINE-PROTEIN KINASE TYK2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.H.ULTSCH . 288 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14204.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 197 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 47 16.3 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 . 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 . 23 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 88 30.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 1 1 0 0 0 1 2 0 0 0 0 2 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 0 2 1 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 . 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 1 890 A T 0 0 126 0, 0.0 75,-1.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 132.2 -15.1 -15.7 1.6 2 891 A V E -a 76 0A 97 73,-0.2 2,-0.4 75,-0.0 75,-0.2 -0.889 360.0-162.6-114.4 138.3 -11.8 -17.5 1.8 3 892 A F E -a 77 0A 21 73,-2.4 75,-1.2 -2,-0.4 2,-0.5 -0.926 17.8-131.7-115.6 140.9 -9.6 -19.2 -0.9 4 893 A H > - 0 0 74 -2,-0.4 3,-1.4 73,-0.2 4,-0.3 -0.849 2.1-147.3-100.5 127.5 -6.8 -21.7 -0.2 5 894 A K G > S+ 0 0 93 -2,-0.5 3,-1.0 73,-0.3 -1,-0.1 0.772 97.7 63.5 -57.6 -32.9 -3.4 -21.2 -1.9 6 895 A R G 3 S+ 0 0 170 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.675 103.3 48.3 -67.3 -22.0 -2.9 -25.1 -2.1 7 896 A Y G < S+ 0 0 61 -3,-1.4 21,-2.5 20,-0.0 2,-0.6 0.379 87.5 104.0-100.2 0.8 -6.0 -25.4 -4.4 8 897 A L E < -B 27 0A 19 -3,-1.0 2,-0.6 -4,-0.3 19,-0.2 -0.775 50.8-168.9 -90.5 118.6 -4.9 -22.6 -6.8 9 898 A K E -B 26 0A 68 17,-1.9 17,-2.3 -2,-0.6 2,-0.2 -0.944 18.8-135.6-111.8 107.1 -3.5 -23.9 -10.1 10 899 A K E +B 25 0A 114 -2,-0.6 15,-0.2 15,-0.2 3,-0.1 -0.422 27.4 172.9 -66.5 132.1 -1.8 -21.2 -12.2 11 900 A I E - 0 0 83 13,-3.4 2,-0.3 1,-0.4 14,-0.2 0.831 61.1 -40.6-101.6 -57.4 -2.6 -21.1 -15.9 12 901 A R E -B 24 0A 134 12,-1.0 12,-3.6 0, 0.0 -1,-0.4 -0.962 59.9 -87.8-164.9 166.6 -0.9 -17.8 -17.1 13 902 A D E -B 23 0A 95 -2,-0.3 10,-0.3 10,-0.3 3,-0.1 -0.658 28.6-165.4 -82.8 138.4 -0.2 -14.1 -16.2 14 903 A L E - 0 0 73 8,-2.6 2,-0.3 1,-0.3 9,-0.2 0.789 49.4 -84.1 -95.2 -32.3 -3.0 -11.8 -17.3 15 904 A G E -B 22 0A 37 7,-1.7 7,-2.6 0, 0.0 2,-0.5 -0.979 50.3 -52.6 158.6-165.9 -1.2 -8.4 -16.9 16 905 A E E -B 21 0A 152 -2,-0.3 5,-0.3 5,-0.2 25,-0.0 -0.943 40.9-174.5-111.1 123.4 -0.2 -5.6 -14.5 17 906 A G - 0 0 31 3,-2.0 -1,-0.2 -2,-0.5 4,-0.1 0.794 47.6 -80.7 -78.5-110.1 -2.8 -3.8 -12.4 18 907 A H S S+ 0 0 54 3,-0.0 3,-0.1 37,-0.0 37,-0.0 0.594 120.3 21.2-130.0 -50.2 -1.9 -0.8 -10.3 19 908 A F S S- 0 0 23 35,-0.1 25,-0.9 36,-0.0 2,-0.2 0.653 134.0 -21.7 -96.0 -23.0 -0.2 -2.1 -7.1 20 909 A G E S- C 0 43A 3 23,-0.2 -3,-2.0 25,-0.0 2,-0.3 -0.700 82.2 -55.8-156.9-151.9 0.7 -5.5 -8.4 21 910 A K E -BC 16 42A 56 21,-1.2 21,-2.8 -5,-0.3 2,-0.4 -0.809 30.4-138.5-115.0 152.6 -0.0 -8.2 -11.0 22 911 A V E -BC 15 41A 26 -7,-2.6 -8,-2.6 -2,-0.3 -7,-1.7 -0.908 23.4-174.8-109.2 133.0 -3.1 -10.2 -12.2 23 912 A S E -BC 13 40A 2 17,-2.0 17,-2.7 -2,-0.4 2,-0.6 -0.942 26.8-118.4-130.7 151.6 -2.9 -14.0 -13.0 24 913 A L E +BC 12 39A 0 -12,-3.6 -13,-3.4 -2,-0.3 -12,-1.0 -0.813 40.1 175.5 -91.5 117.9 -5.2 -16.6 -14.3 25 914 A Y E -BC 10 38A 28 13,-3.0 13,-3.2 -2,-0.6 2,-0.6 -0.880 30.2-141.3-122.5 154.6 -5.8 -19.5 -11.8 26 915 A C E -BC 9 37A 22 -17,-2.3 -17,-1.9 -2,-0.3 2,-1.2 -0.969 17.1-149.4-114.0 106.8 -8.0 -22.6 -11.7 27 916 A Y E +BC 8 36A 37 9,-2.2 9,-0.7 -2,-0.6 -19,-0.2 -0.722 30.6 166.3 -80.7 96.1 -9.4 -23.0 -8.1 28 917 A D + 0 0 8 -21,-2.5 3,-0.3 -2,-1.2 -1,-0.1 -0.779 15.8 159.5-118.4 85.4 -9.6 -26.9 -8.1 29 918 A P S S+ 0 0 63 0, 0.0 -1,-0.1 0, 0.0 -21,-0.1 0.824 80.2 54.5 -74.9 -29.9 -10.1 -28.4 -4.6 30 919 A T S S- 0 0 97 -23,-0.1 -2,-0.1 1,-0.0 -23,-0.0 0.642 99.4-139.3 -73.7 -19.7 -11.4 -31.7 -6.0 31 920 A N S S+ 0 0 125 -3,-0.3 -3,-0.0 -24,-0.1 -1,-0.0 0.637 76.0 106.3 63.3 23.5 -8.3 -32.1 -8.2 32 921 A D S S- 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.620 92.6-112.0-100.0 -19.2 -10.4 -33.4 -11.1 33 922 A G S S+ 0 0 51 -7,-0.0 -6,-0.0 3,-0.0 -5,-0.0 0.317 89.1 112.3 101.5 -1.7 -10.1 -30.2 -13.2 34 923 A T + 0 0 101 -8,-0.0 -7,-0.1 2,-0.0 -6,-0.0 0.327 49.2 126.0 -81.7 5.1 -13.8 -29.2 -12.9 35 924 A G - 0 0 20 1,-0.1 -7,-0.2 -9,-0.1 2,-0.1 -0.232 66.7 -98.0 -66.8 152.6 -12.8 -26.1 -10.8 36 925 A E E -C 27 0A 130 -9,-0.7 -9,-2.2 -10,-0.1 2,-0.5 -0.393 32.4-115.6 -74.0 147.0 -13.8 -22.6 -11.6 37 926 A M E -C 26 0A 82 -11,-0.2 54,-0.8 -2,-0.1 2,-0.3 -0.738 38.4-173.9 -85.9 125.2 -11.5 -20.1 -13.4 38 927 A V E -CD 25 90A 1 -13,-3.2 -13,-3.0 -2,-0.5 2,-0.6 -0.945 25.5-138.6-124.7 146.2 -10.4 -17.1 -11.2 39 928 A A E -CD 24 89A 7 50,-2.0 50,-2.6 -2,-0.3 2,-0.6 -0.916 25.2-162.5-101.8 113.5 -8.5 -13.9 -11.8 40 929 A V E -CD 23 88A 2 -17,-2.7 -17,-2.0 -2,-0.6 2,-0.6 -0.913 6.2-161.1-107.4 114.3 -6.2 -13.3 -8.8 41 930 A K E -CD 22 87A 5 46,-3.0 46,-2.5 -2,-0.6 2,-0.4 -0.837 16.4-168.3 -93.8 118.2 -4.7 -9.8 -8.3 42 931 A A E -C 21 0A 15 -21,-2.8 -21,-1.2 -2,-0.6 2,-0.3 -0.896 21.1-124.2-114.8 143.1 -1.7 -10.0 -6.0 43 932 A L E -C 20 0A 5 -2,-0.4 -23,-0.2 42,-0.2 41,-0.2 -0.662 40.8-103.6 -81.7 132.8 0.3 -7.2 -4.2 44 933 A K > - 0 0 78 -25,-0.9 3,-1.6 -2,-0.3 -1,-0.1 -0.332 21.2-128.3 -61.7 136.5 4.1 -7.3 -5.0 45 934 A A T 3 S+ 0 0 71 1,-0.3 -1,-0.1 -2,-0.0 37,-0.1 0.710 106.3 51.1 -56.6 -28.4 6.4 -8.7 -2.3 46 935 A D T 3 S+ 0 0 134 2,-0.0 -1,-0.3 0, 0.0 2,-0.1 0.318 80.9 128.8 -96.0 6.1 8.7 -5.6 -2.3 47 936 A A < - 0 0 7 -3,-1.6 -28,-0.0 1,-0.1 -4,-0.0 -0.338 52.0-130.6 -66.7 141.4 5.9 -2.9 -1.9 48 937 A G > - 0 0 22 -2,-0.1 4,-1.7 1,-0.0 3,-0.2 -0.031 33.1 -88.3 -80.2-175.6 6.2 -0.3 0.8 49 938 A P H > S+ 0 0 104 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.793 123.7 59.9 -68.9 -26.5 3.6 0.9 3.5 50 939 A Q H > S+ 0 0 127 2,-0.2 4,-1.1 1,-0.2 5,-0.1 0.876 110.2 40.1 -66.8 -40.6 2.2 3.5 1.0 51 940 A H H > S+ 0 0 68 -3,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.827 113.0 55.5 -76.4 -35.6 1.2 0.8 -1.6 52 941 A R H X S+ 0 0 75 -4,-1.7 4,-1.5 2,-0.2 -2,-0.2 0.790 106.9 50.7 -66.3 -32.7 0.0 -1.6 1.1 53 942 A S H X S+ 0 0 86 -4,-1.5 4,-1.3 2,-0.2 -1,-0.2 0.875 113.7 44.6 -71.2 -41.0 -2.4 1.0 2.5 54 943 A G H X S+ 0 0 12 -4,-1.1 4,-1.7 2,-0.2 -2,-0.2 0.781 110.1 55.8 -72.3 -32.6 -3.8 1.6 -1.0 55 944 A W H X S+ 0 0 3 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.873 107.1 48.1 -67.7 -42.9 -4.0 -2.1 -1.7 56 945 A K H X S+ 0 0 120 -4,-1.5 4,-2.0 1,-0.2 -2,-0.2 0.867 111.0 52.9 -64.7 -38.0 -6.2 -2.8 1.4 57 946 A Q H X S+ 0 0 69 -4,-1.3 4,-1.9 2,-0.2 -2,-0.2 0.868 105.3 54.3 -63.5 -41.8 -8.4 0.2 0.4 58 947 A E H X S+ 0 0 3 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.881 109.8 46.7 -60.3 -43.9 -8.8 -1.4 -3.2 59 948 A I H X S+ 0 0 2 -4,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.901 111.0 52.4 -65.2 -44.2 -10.1 -4.7 -1.6 60 949 A D H X S+ 0 0 83 -4,-2.0 4,-1.1 2,-0.2 -2,-0.2 0.829 111.6 46.5 -61.3 -37.6 -12.5 -2.8 0.8 61 950 A I H < S+ 0 0 7 -4,-1.9 4,-0.4 2,-0.2 3,-0.3 0.936 113.0 47.9 -70.8 -48.8 -14.0 -0.8 -2.2 62 951 A L H >< S+ 0 0 0 -4,-2.1 3,-0.9 1,-0.2 11,-0.3 0.845 108.9 55.2 -58.7 -41.8 -14.5 -4.0 -4.4 63 952 A R H 3< S+ 0 0 118 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.826 108.9 47.1 -61.0 -39.3 -16.1 -5.9 -1.5 64 953 A T T 3< S+ 0 0 73 -4,-1.1 2,-0.5 -3,-0.3 -1,-0.2 0.451 96.8 91.9 -85.0 -3.5 -18.8 -3.2 -1.0 65 954 A L < + 0 0 7 -3,-0.9 8,-0.3 -4,-0.4 2,-0.3 -0.836 44.8 170.4-100.7 129.3 -19.6 -3.0 -4.8 66 955 A Y + 0 0 185 -2,-0.5 2,-0.3 6,-0.1 5,-0.1 -0.870 22.6 126.9-141.2 99.4 -22.3 -5.1 -6.4 67 956 A H > - 0 0 51 3,-0.4 3,-1.2 -2,-0.3 54,-0.1 -0.982 60.4-123.7-150.9 150.8 -23.4 -4.3 -10.0 68 957 A E T 3 S+ 0 0 120 -2,-0.3 4,-0.1 1,-0.2 53,-0.1 0.625 114.8 48.2 -70.2 -15.8 -23.7 -6.3 -13.3 69 958 A H T 3 S+ 0 0 3 80,-0.1 81,-2.0 2,-0.1 2,-0.4 0.050 100.3 78.0-114.2 23.5 -21.3 -3.9 -15.0 70 959 A I B < S-f 150 0B 4 -3,-1.2 -3,-0.4 79,-0.3 81,-0.2 -0.996 96.4 -95.1-132.4 130.8 -18.6 -4.0 -12.3 71 960 A I - 0 0 6 79,-2.8 2,-0.2 -2,-0.4 -6,-0.1 -0.209 47.2-114.6 -48.4 125.6 -16.1 -7.0 -11.9 72 961 A K - 0 0 92 -4,-0.1 18,-2.2 -6,-0.1 2,-0.4 -0.504 18.8-133.6 -71.0 132.8 -17.6 -9.5 -9.3 73 962 A Y E + E 0 89A 33 -8,-0.3 16,-0.2 -11,-0.3 3,-0.1 -0.753 25.1 177.4 -84.0 127.9 -15.6 -9.9 -6.1 74 963 A K E - 0 0 57 14,-2.1 2,-0.3 -2,-0.4 15,-0.2 0.783 49.0 -85.9-100.2 -40.5 -15.3 -13.7 -5.3 75 964 A G E - E 0 88A 0 13,-2.0 13,-2.1 2,-0.0 -1,-0.4 -0.979 43.1 -73.4 164.1-157.8 -13.2 -13.6 -2.1 76 965 A C E -aE 2 87A 9 -75,-1.8 -73,-2.4 -2,-0.3 2,-0.4 -0.962 28.5-139.8-135.7 151.3 -9.6 -13.4 -0.8 77 966 A C E -aE 3 86A 0 9,-1.9 9,-1.9 -2,-0.3 2,-0.8 -0.906 24.5-114.7-114.9 142.5 -6.7 -15.8 -0.5 78 967 A E E - 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