==== 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 4GJ2 . 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) . 14030.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 195 67.7 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 . 48 16.7 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 . 22 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 29.5 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 2 0 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 0 1 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,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 135.2 -15.2 -15.6 1.4 2 891 A V E -a 76 0A 97 73,-0.2 2,-0.3 75,-0.0 75,-0.2 -0.938 360.0-163.3-117.5 130.8 -11.7 -17.4 1.8 3 892 A F E -a 77 0A 21 73,-2.2 75,-0.8 -2,-0.4 2,-0.5 -0.849 18.8-129.2-107.0 144.8 -9.7 -19.2 -0.9 4 893 A H > - 0 0 65 -2,-0.3 3,-1.7 73,-0.1 4,-0.5 -0.854 3.1-145.1-100.9 128.8 -6.9 -21.6 -0.2 5 894 A K G > S+ 0 0 87 -2,-0.5 3,-0.8 73,-0.3 -1,-0.1 0.768 97.7 68.3 -57.6 -30.4 -3.5 -21.2 -2.0 6 895 A R G 3 S+ 0 0 163 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.669 103.2 43.5 -63.7 -22.2 -3.1 -25.0 -2.0 7 896 A Y G < S+ 0 0 60 -3,-1.7 21,-2.6 20,-0.0 2,-0.7 0.475 88.6 102.9-103.6 -6.1 -6.0 -25.3 -4.5 8 897 A L E < -B 27 0A 18 -3,-0.8 2,-0.6 -4,-0.5 19,-0.2 -0.721 51.5-170.6 -84.2 111.7 -5.0 -22.4 -6.8 9 898 A K E -B 26 0A 76 17,-2.8 17,-2.7 -2,-0.7 2,-0.3 -0.935 19.9-132.4-106.5 113.9 -3.3 -23.8 -10.0 10 899 A K E +B 25 0A 103 -2,-0.6 15,-0.3 15,-0.2 3,-0.1 -0.509 28.8 172.7 -70.8 127.6 -1.7 -21.0 -12.1 11 900 A I E - 0 0 82 13,-3.1 2,-0.3 1,-0.4 14,-0.2 0.862 62.9 -42.3 -95.6 -56.3 -2.5 -21.1 -15.9 12 901 A R E -B 24 0A 134 12,-1.3 12,-3.4 0, 0.0 -1,-0.4 -0.963 59.8 -87.0-165.5 168.4 -0.9 -17.8 -17.0 13 902 A D E -B 23 0A 92 10,-0.3 10,-0.3 -2,-0.3 3,-0.1 -0.637 26.1-163.5 -84.1 143.3 -0.4 -14.1 -16.1 14 903 A L E - 0 0 72 8,-3.0 2,-0.3 1,-0.4 9,-0.2 0.758 50.9 -85.5 -97.5 -30.5 -3.1 -11.7 -17.3 15 904 A G E -B 22 0A 36 7,-1.6 7,-3.2 0, 0.0 2,-0.5 -0.937 49.9 -54.2 151.7-170.8 -1.2 -8.4 -16.9 16 905 A E E -B 21 0A 150 -2,-0.3 5,-0.3 5,-0.2 25,-0.0 -0.912 41.2-173.7-107.7 124.6 -0.2 -5.6 -14.5 17 906 A G - 0 0 34 3,-3.0 -1,-0.1 -2,-0.5 4,-0.1 0.647 47.8 -80.4 -80.5-122.5 -2.9 -3.7 -12.6 18 907 A H S S+ 0 0 47 2,-0.1 3,-0.1 3,-0.0 -2,-0.0 0.711 123.4 23.6-116.2 -47.3 -1.9 -0.6 -10.4 19 908 A F S S- 0 0 24 1,-0.2 25,-1.1 35,-0.1 2,-0.3 0.632 131.9 -28.2 -94.6 -18.4 -0.5 -2.1 -7.2 20 909 A G E S- C 0 43A 5 23,-0.2 -3,-3.0 35,-0.0 2,-0.2 -0.953 78.4 -49.6-173.0-170.0 0.5 -5.4 -8.7 21 910 A K E -BC 16 42A 71 21,-0.5 21,-2.6 -2,-0.3 2,-0.4 -0.558 34.7-143.4 -88.7 147.4 0.0 -8.3 -11.2 22 911 A V E -BC 15 41A 27 -7,-3.2 -8,-3.0 19,-0.2 -7,-1.6 -0.906 21.4-172.3-108.4 133.3 -3.2 -10.2 -12.2 23 912 A S E -BC 13 40A 2 17,-2.2 17,-3.1 -2,-0.4 2,-0.6 -0.963 24.7-123.3-131.9 147.9 -2.9 -13.9 -12.9 24 913 A L E +BC 12 39A 0 -12,-3.4 -13,-3.1 -2,-0.3 -12,-1.3 -0.814 39.2 172.9 -91.6 119.1 -5.3 -16.6 -14.3 25 914 A Y E -BC 10 38A 24 13,-3.1 13,-3.1 -2,-0.6 2,-0.5 -0.861 32.2-135.2-122.9 158.4 -5.7 -19.5 -11.9 26 915 A C E -BC 9 37A 22 -17,-2.7 -17,-2.8 -2,-0.3 2,-1.0 -0.982 17.5-149.7-112.8 116.9 -7.9 -22.6 -11.7 27 916 A Y E +BC 8 36A 35 9,-2.6 9,-0.7 -2,-0.5 -19,-0.2 -0.830 29.7 166.5 -90.6 97.4 -9.3 -23.1 -8.1 28 917 A D > + 0 0 7 -21,-2.6 3,-0.7 -2,-1.0 -2,-0.0 -0.711 16.9 159.8-119.7 80.7 -9.5 -26.9 -8.1 29 918 A P T 3 S+ 0 0 64 0, 0.0 -1,-0.1 0, 0.0 -21,-0.0 0.794 82.3 55.0 -70.3 -26.1 -10.1 -28.3 -4.5 30 919 A T T 3 S- 0 0 96 -23,-0.1 -2,-0.1 1,-0.1 -23,-0.0 0.643 98.9-142.7 -76.2 -19.6 -11.4 -31.6 -6.0 31 920 A N S < S+ 0 0 121 -3,-0.7 -3,-0.1 -24,-0.1 -1,-0.1 0.413 73.9 105.1 66.9 7.3 -8.2 -31.9 -8.1 32 921 A D S S- 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.876 94.0-109.1 -79.6 -40.2 -10.1 -33.4 -11.1 33 922 A G S S+ 0 0 49 -6,-0.0 -6,-0.0 3,-0.0 -5,-0.0 0.217 90.8 110.3 126.4 -6.9 -10.0 -30.2 -13.2 34 923 A T + 0 0 115 -8,-0.0 -7,-0.1 2,-0.0 -6,-0.0 0.368 50.4 130.3 -75.4 1.1 -13.7 -29.1 -13.0 35 924 A G - 0 0 17 1,-0.1 -7,-0.2 -9,-0.1 2,-0.1 -0.203 65.6 -98.4 -61.5 146.8 -12.6 -26.1 -10.8 36 925 A E E -C 27 0A 129 -9,-0.7 -9,-2.6 -10,-0.1 2,-0.4 -0.364 33.1-117.9 -66.8 141.6 -13.7 -22.6 -11.6 37 926 A M E -C 26 0A 78 -11,-0.2 54,-0.8 54,-0.1 2,-0.3 -0.718 37.9-173.2 -83.9 126.6 -11.4 -20.2 -13.4 38 927 A V E -CD 25 90A 1 -13,-3.1 -13,-3.1 -2,-0.4 2,-0.6 -0.964 25.5-138.8-126.6 144.0 -10.4 -17.2 -11.3 39 928 A A E -CD 24 89A 7 50,-1.8 50,-2.8 -2,-0.3 2,-0.6 -0.902 26.1-162.5 -99.9 114.3 -8.4 -13.9 -11.9 40 929 A V E -CD 23 88A 1 -17,-3.1 -17,-2.2 -2,-0.6 2,-0.5 -0.922 5.4-160.0-107.8 117.4 -6.2 -13.3 -8.9 41 930 A K E -CD 22 87A 4 46,-3.2 46,-2.9 -2,-0.6 2,-0.4 -0.836 14.7-169.8 -96.6 126.2 -4.7 -9.8 -8.3 42 931 A A E -C 21 0A 16 -21,-2.6 -21,-0.5 -2,-0.5 2,-0.3 -0.947 22.0-127.5-123.2 142.5 -1.7 -9.7 -6.0 43 932 A L E -C 20 0A 5 42,-0.5 -23,-0.2 -2,-0.4 41,-0.1 -0.687 42.4-102.0 -82.6 132.1 0.3 -6.9 -4.3 44 933 A K > - 0 0 100 -25,-1.1 3,-1.2 -2,-0.3 -1,-0.1 -0.304 22.7-128.7 -58.5 137.0 4.1 -7.1 -5.0 45 934 A A T 3 S+ 0 0 70 1,-0.2 -1,-0.1 -3,-0.0 37,-0.1 0.712 106.1 51.2 -59.4 -28.3 6.2 -8.5 -2.1 46 935 A D T 3 S+ 0 0 125 2,-0.0 -1,-0.2 0, 0.0 -2,-0.1 0.486 82.0 126.2 -90.9 -6.2 8.7 -5.5 -2.1 47 936 A A < - 0 0 9 -3,-1.2 -4,-0.0 -28,-0.1 -28,-0.0 -0.194 55.5-126.0 -57.7 141.0 6.0 -2.8 -2.0 48 937 A G > - 0 0 20 1,-0.1 4,-1.7 4,-0.0 3,-0.3 0.020 32.1 -89.4 -77.6-175.1 6.2 -0.1 0.8 49 938 A P H > S+ 0 0 104 0, 0.0 4,-1.7 0, 0.0 5,-0.2 0.764 123.0 62.9 -70.6 -23.7 3.6 0.9 3.4 50 939 A Q H > S+ 0 0 109 2,-0.2 4,-0.8 1,-0.2 -3,-0.0 0.875 110.4 37.3 -65.5 -40.9 2.2 3.6 1.0 51 940 A H H > S+ 0 0 70 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.812 112.8 58.9 -79.4 -35.0 1.1 0.9 -1.6 52 941 A R H X S+ 0 0 57 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.844 106.8 46.4 -63.5 -38.6 0.0 -1.6 1.2 53 942 A S H X S+ 0 0 75 -4,-1.7 4,-1.1 2,-0.2 -1,-0.2 0.816 115.0 48.1 -72.4 -33.6 -2.5 0.9 2.7 54 943 A G H X S+ 0 0 15 -4,-0.8 4,-1.6 2,-0.2 -2,-0.2 0.841 109.2 52.4 -73.3 -38.8 -3.8 1.6 -0.9 55 944 A W H X S+ 0 0 2 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.897 108.5 49.9 -64.2 -44.8 -4.1 -2.1 -1.8 56 945 A K H X S+ 0 0 118 -4,-1.6 4,-2.1 1,-0.2 -1,-0.2 0.850 111.0 51.4 -60.9 -37.6 -6.2 -2.9 1.4 57 946 A Q H X S+ 0 0 65 -4,-1.1 4,-1.7 2,-0.2 -2,-0.2 0.836 106.8 52.6 -68.5 -37.4 -8.4 0.1 0.3 58 947 A E H X S+ 0 0 5 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.884 110.0 49.1 -65.1 -42.0 -8.8 -1.3 -3.2 59 948 A I H X S+ 0 0 4 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.934 111.6 48.0 -62.3 -50.9 -10.0 -4.7 -1.7 60 949 A D H X S+ 0 0 90 -4,-2.1 4,-1.2 2,-0.2 -1,-0.2 0.814 111.7 51.9 -60.8 -35.1 -12.5 -3.0 0.7 61 950 A I H < S+ 0 0 6 -4,-1.7 4,-0.4 2,-0.2 3,-0.4 0.956 113.1 41.5 -67.4 -52.1 -13.9 -0.9 -2.3 62 951 A L H >< S+ 0 0 2 -4,-2.2 3,-0.7 1,-0.2 11,-0.3 0.809 110.5 58.7 -66.5 -32.3 -14.4 -3.9 -4.6 63 952 A R H 3< S+ 0 0 91 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.839 107.9 46.4 -63.2 -37.8 -15.9 -6.1 -1.7 64 953 A T T 3< S+ 0 0 67 -4,-1.2 2,-0.4 -3,-0.4 -1,-0.2 0.474 96.8 93.0 -84.7 -7.1 -18.6 -3.4 -1.1 65 954 A L < + 0 0 3 -3,-0.7 8,-0.4 -4,-0.4 2,-0.3 -0.805 44.5 171.8 -98.1 130.7 -19.5 -3.1 -4.9 66 955 A Y + 0 0 151 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.892 22.4 128.8-139.7 101.6 -22.3 -5.2 -6.5 67 956 A H > - 0 0 51 -2,-0.3 3,-1.3 3,-0.3 54,-0.1 -0.982 59.9-124.5-151.1 149.6 -23.3 -4.4 -10.1 68 957 A E T 3 S+ 0 0 117 -2,-0.3 4,-0.1 1,-0.3 53,-0.1 0.680 115.2 48.8 -67.9 -19.3 -23.8 -6.3 -13.4 69 958 A H T 3 S+ 0 0 4 80,-0.1 81,-2.1 48,-0.1 2,-0.3 0.011 100.4 79.4-111.1 27.7 -21.3 -3.9 -15.1 70 959 A I B < S-f 150 0B 4 -3,-1.3 -3,-0.3 79,-0.3 81,-0.2 -0.994 94.3 -96.2-134.3 133.9 -18.6 -4.2 -12.3 71 960 A I - 0 0 6 79,-2.7 2,-0.3 -2,-0.3 -6,-0.1 -0.259 46.5-114.4 -51.9 125.4 -16.1 -7.1 -11.9 72 961 A K - 0 0 109 -4,-0.1 18,-2.3 -6,-0.1 2,-0.4 -0.544 19.8-136.1 -72.2 123.9 -17.5 -9.6 -9.4 73 962 A Y E + E 0 89A 13 -8,-0.4 16,-0.2 -2,-0.3 3,-0.1 -0.670 23.8 179.4 -74.9 129.1 -15.5 -9.9 -6.2 74 963 A K E - 0 0 53 14,-2.3 2,-0.3 1,-0.4 15,-0.2 0.806 48.0 -80.1-101.2 -42.3 -15.2 -13.6 -5.4 75 964 A G E - E 0 88A 0 13,-2.1 13,-2.2 2,-0.0 -1,-0.4 -0.975 44.2 -76.4 167.1-164.8 -13.1 -13.5 -2.2 76 965 A C E -aE 2 87A 7 -75,-2.1 -73,-2.2 -2,-0.3 2,-0.4 -0.947 25.9-146.0-128.9 148.3 -9.6 -13.2 -0.7 77 966 A C E -aE 3 86A 0 9,-2.1 9,-2.2 -2,-0.3 2,-1.1 -0.954 24.5-119.6-115.5 132.5 -6.7 -15.6 -0.5 78 967 A E E - E 0 85A 132 -75,-0.8 2,-1.0 -2,-0.4 -73,-0.3 -0.596 26.6-157.5 -74.2 98.6 -4.2 -15.6 2.4 79 968 A D E > - E 0 84A 21 5,-1.3 5,-0.7 -2,-1.1 4,-0.3 -0.734 9.7-172.4 -80.2 99.3 -0.8 -14.9 0.7 80 969 A A T 5S+ 0 0 89 -2,-1.0 3,-0.5 3,-0.2 -1,-0.2 0.872 74.7 66.6 -61.4 -37.8 1.7 -16.3 3.2 81 970 A G T > 5S+ 0 0 45 1,-0.2 3,-0.7 -3,-0.1 0, 0.0 -0.531 112.3 16.3 -79.0 147.3 4.4 -14.7 1.1 82 971 A A T 3 5S- 0 0 24 1,-0.2 -1,-0.2 -2,-0.2 -2,-0.1 0.261 104.6-117.2 68.8 -10.5 4.4 -10.8 1.0 83 972 A A T 3 5S+ 0 0 87 -3,-0.5 -1,-0.2 -4,-0.3 2,-0.2 0.782 81.2 103.1 46.5 40.9 2.1 -11.1 4.2 84 973 A S E < - 0 0 10 -2,-0.6 3,-0.9 1,-0.1 50,-0.2 -0.898 13.9-148.6 -95.5 102.5 -14.1 -12.2 -17.5 93 982 A P T 3 S+ 0 0 62 0, 0.0 50,-0.2 0, 0.0 -1,-0.1 0.759 85.7 44.3 -52.4 -38.8 -13.5 -14.5 -20.6 94 983 A L T 3 S- 0 0 70 48,-1.6 49,-0.2 1,-0.2 2,-0.1 0.683 97.6-151.5 -83.2 -14.2 -13.0 -12.1 -23.5 95 984 A G E < -G 142 0B 23 -3,-0.9 47,-3.6 47,-0.7 -1,-0.2 -0.332 39.9 -7.0 80.9-163.0 -10.7 -9.8 -21.6 96 985 A S E >> -G 141 0B 11 45,-0.3 4,-2.7 1,-0.1 3,-0.7 -0.331 53.2-129.6 -70.4 150.2 -10.0 -6.0 -22.0 97 986 A L H 3> S+ 0 0 0 43,-2.0 4,-2.1 40,-1.1 41,-0.2 0.817 110.0 63.1 -67.8 -27.9 -11.5 -3.9 -24.8 98 987 A R H 34 S+ 0 0 98 39,-0.9 -1,-0.2 42,-0.3 40,-0.1 0.793 114.3 32.8 -63.9 -32.5 -7.9 -2.6 -25.4 99 988 A D H <4 S+ 0 0 84 -3,-0.7 4,-0.4 38,-0.2 -2,-0.2 0.835 122.9 45.8 -90.6 -40.6 -6.8 -6.2 -26.3 100 989 A Y H >X S+ 0 0 34 -4,-2.7 4,-1.3 1,-0.2 3,-1.2 0.916 104.1 57.8 -70.5 -54.1 -10.1 -7.4 -27.9 101 990 A L T 3< S+ 0 0 3 -4,-2.1 3,-0.2 1,-0.2 5,-0.2 0.816 99.1 55.9 -54.8 -40.8 -11.1 -4.5 -30.2 102 991 A P T 34 S+ 0 0 72 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.732 118.5 36.9 -66.4 -18.3 -7.9 -4.4 -32.4 103 992 A R T <4 S+ 0 0 189 -3,-1.2 2,-0.4 -4,-0.4 -2,-0.2 0.559 117.3 52.2-103.8 -18.8 -8.5 -8.1 -33.3 104 993 A H S < S- 0 0 82 -4,-1.3 2,-1.0 -3,-0.2 -1,-0.2 -0.922 74.5-141.8-129.8 108.0 -12.3 -8.1 -33.5 105 994 A S - 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