==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 24-JAN-13 4IWP . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE TBK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.PANNE,A.LARABI . 628 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33973.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 449 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 58 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 39 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 281 44.7 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 1 1 0 0 0 1 0 1 1 1 1 0 1 0 0 0 1 0 0 0 0 1 0 1 0 0 3 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 1 2 1 2 1 2 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 . 0 1 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 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 -1 A A 0 0 142 0, 0.0 2,-0.2 0, 0.0 13,-0.0 0.000 360.0 360.0 360.0-130.3 -0.6 -8.9 -9.3 2 0 A M + 0 0 161 10,-0.1 11,-1.2 11,-0.0 2,-0.3 -0.440 360.0 167.8 -69.5 135.9 1.9 -10.0 -12.0 3 1 A G - 0 0 39 9,-0.2 9,-0.2 -2,-0.2 2,-0.0 -0.981 29.5-124.6-153.0 138.3 0.7 -12.5 -14.5 4 2 A Q - 0 0 42 -2,-0.3 7,-2.0 7,-0.1 2,-0.3 -0.202 30.4-175.2 -73.9 170.0 1.9 -13.9 -17.8 5 3 A S B -A 10 0A 37 5,-0.2 74,-1.3 23,-0.0 5,-0.3 -0.923 13.0-157.6-155.4 177.8 -0.2 -13.9 -21.0 6 4 A T - 0 0 0 3,-2.5 72,-0.1 -2,-0.3 25,-0.0 -0.851 45.0 -86.0-148.5-178.1 -0.3 -15.0 -24.6 7 5 A S S S+ 0 0 82 70,-0.5 -1,-0.1 -2,-0.3 71,-0.1 0.903 128.3 10.8 -61.0 -42.4 -2.1 -14.2 -27.9 8 6 A N S S+ 0 0 60 23,-0.1 23,-4.1 1,-0.1 24,-0.5 0.542 127.9 50.6-115.1 -12.8 -5.0 -16.3 -26.9 9 7 A H E - B 0 30A 9 21,-0.3 -3,-2.5 22,-0.1 2,-0.3 -0.895 51.1-176.7-132.1 158.2 -4.5 -17.2 -23.3 10 8 A L E +AB 5 29A 80 19,-2.1 19,-2.5 -2,-0.3 2,-0.3 -0.992 7.1 170.4-150.5 151.7 -3.7 -15.5 -19.9 11 9 A W E - B 0 28A 7 -7,-2.0 2,-0.3 -2,-0.3 17,-0.2 -0.987 31.1-110.5-156.8 160.6 -3.0 -16.6 -16.4 12 10 A L E > - 0 0 80 15,-0.6 3,-0.6 -2,-0.3 15,-0.3 -0.729 20.0-135.2 -94.4 147.4 -1.8 -15.5 -12.9 13 11 A L E 3 S+ 0 0 79 -11,-1.2 -10,-0.1 -2,-0.3 -1,-0.1 0.647 104.9 66.4 -74.4 -14.8 1.5 -16.6 -11.5 14 12 A S E 3 S+ 0 0 92 -12,-0.3 2,-1.2 1,-0.1 -1,-0.2 0.794 84.3 80.4 -73.7 -29.7 -0.2 -17.2 -8.2 15 13 A D E < + 0 0 57 -3,-0.6 12,-0.9 12,-0.2 2,-0.4 -0.684 66.0 167.1 -80.9 98.3 -2.2 -20.0 -9.9 16 14 A I E + B 0 26A 80 -2,-1.2 10,-0.2 10,-0.2 3,-0.1 -0.916 21.8 165.1-118.4 141.9 0.2 -22.9 -9.8 17 15 A L E S+ 0 0 89 8,-3.0 2,-0.3 1,-0.4 9,-0.2 0.704 71.4 2.8-116.9 -48.9 -0.4 -26.6 -10.5 18 16 A G E - B 0 25A 31 7,-1.3 7,-3.0 2,-0.0 2,-0.6 -0.998 54.9-152.3-146.7 141.2 2.9 -28.2 -11.1 19 17 A Q E + B 0 24A 135 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.899 27.2 169.2-119.3 103.2 6.5 -27.0 -10.9 20 18 A G - 0 0 42 3,-1.7 23,-0.1 -2,-0.6 -2,-0.0 -0.440 43.5-107.9-106.3 179.9 9.0 -28.9 -13.1 21 19 A A S S+ 0 0 97 -2,-0.1 -1,-0.1 1,-0.1 3,-0.1 0.954 114.7 23.3 -73.0 -52.9 12.6 -28.5 -14.3 22 20 A T S S+ 0 0 54 1,-0.1 21,-2.2 20,-0.1 2,-0.3 0.817 132.6 13.9 -85.7 -33.2 12.0 -27.5 -17.9 23 21 A A E - C 0 42A 9 19,-0.3 -3,-1.7 62,-0.0 2,-0.3 -0.901 59.8-142.1-140.6 166.1 8.4 -26.2 -17.6 24 22 A N E -BC 19 41A 4 17,-2.4 17,-2.9 -2,-0.3 2,-0.6 -0.971 15.5-136.2-130.2 149.2 5.7 -25.0 -15.2 25 23 A V E +BC 18 40A 28 -7,-3.0 -8,-3.0 -2,-0.3 -7,-1.3 -0.912 24.4 178.3-112.7 119.6 2.0 -25.6 -15.2 26 24 A F E -BC 16 39A 18 13,-2.5 13,-2.9 -2,-0.6 2,-0.8 -0.771 36.6-107.6-114.0 158.3 -0.4 -22.7 -14.4 27 25 A R E + C 0 38A 102 -12,-0.9 -15,-0.6 -15,-0.3 2,-0.2 -0.782 54.6 169.1 -83.8 111.4 -4.2 -22.4 -14.2 28 26 A G E -BC 11 37A 0 9,-2.5 9,-2.8 -2,-0.8 2,-0.3 -0.725 25.9-143.6-123.7 170.7 -5.1 -20.3 -17.3 29 27 A R E -BC 10 36A 119 -19,-2.5 -19,-2.1 7,-0.2 2,-0.4 -0.932 27.8-105.5-131.1 155.4 -8.0 -19.1 -19.4 30 28 A H E > -B 9 0A 33 5,-1.6 4,-0.8 -2,-0.3 -21,-0.3 -0.667 27.4-136.2 -78.1 133.5 -8.7 -18.5 -23.0 31 29 A K T 4 S+ 0 0 109 -23,-4.1 -22,-0.1 -2,-0.4 -1,-0.1 0.836 99.3 33.9 -61.6 -34.2 -8.8 -14.7 -23.7 32 30 A K T 4 S+ 0 0 174 -24,-0.5 -1,-0.1 3,-0.0 -23,-0.1 0.963 131.0 24.4 -84.2 -65.1 -11.9 -15.0 -25.9 33 31 A T T 4 S- 0 0 86 2,-0.1 -2,-0.1 1,-0.1 -1,-0.0 0.896 88.4-136.4 -73.4 -43.6 -14.0 -17.9 -24.6 34 32 A G < + 0 0 22 -4,-0.8 2,-0.1 1,-0.3 -3,-0.1 0.566 47.7 152.4 94.7 11.6 -12.8 -17.8 -20.9 35 33 A D - 0 0 90 1,-0.1 -5,-1.6 -6,-0.1 2,-0.3 -0.456 49.5-105.8 -76.0 147.9 -12.5 -21.6 -20.7 36 34 A L E +C 29 0A 54 -7,-0.2 54,-0.6 -2,-0.1 2,-0.3 -0.564 44.6 170.4 -79.3 132.4 -10.0 -23.1 -18.3 37 35 A F E -CD 28 89A 34 -9,-2.8 -9,-2.5 -2,-0.3 2,-0.5 -0.952 37.6-108.8-136.9 157.2 -6.8 -24.7 -19.7 38 36 A A E -CD 27 88A 8 50,-2.8 50,-2.4 -2,-0.3 2,-0.7 -0.775 32.8-149.2 -86.8 126.0 -3.6 -26.0 -18.3 39 37 A I E -CD 26 87A 0 -13,-2.9 -13,-2.5 -2,-0.5 2,-0.9 -0.854 9.1-166.1-105.2 110.6 -0.7 -23.6 -19.2 40 38 A K E -CD 25 86A 32 46,-2.8 46,-2.2 -2,-0.7 2,-0.6 -0.800 9.2-175.8 -99.0 99.6 2.7 -25.2 -19.7 41 39 A V E -CD 24 85A 4 -17,-2.9 -17,-2.4 -2,-0.9 2,-0.5 -0.855 22.1-131.6-100.3 120.3 5.4 -22.5 -19.7 42 40 A F E -C 23 0A 27 42,-1.6 -19,-0.3 -2,-0.6 2,-0.3 -0.561 17.5-153.5 -77.4 118.6 8.9 -23.7 -20.4 43 41 A N S S+ 0 0 56 -21,-2.2 -1,-0.0 -2,-0.5 0, 0.0 -0.703 70.5 8.0 -88.1 141.2 11.6 -22.4 -18.0 44 42 A N S S+ 0 0 107 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.982 73.8 157.5 54.1 75.3 15.2 -22.1 -19.1 45 43 A I + 0 0 17 -3,-0.3 -1,-0.2 1,-0.1 39,-0.1 -0.802 34.2 92.2-131.3 92.4 15.0 -22.7 -22.9 46 44 A S S S+ 0 0 87 -2,-0.4 -1,-0.1 0, 0.0 -2,-0.0 0.476 75.0 56.4-143.7 -51.4 17.9 -21.2 -24.7 47 45 A F S S+ 0 0 142 -3,-0.0 -2,-0.1 1,-0.0 -3,-0.0 0.641 123.7 29.4 -69.1 -14.2 20.8 -23.6 -25.1 48 46 A L + 0 0 56 2,-0.0 3,-0.1 3,-0.0 -3,-0.1 0.699 66.2 145.6-102.8 -87.7 18.3 -25.9 -26.9 49 47 A R + 0 0 78 1,-0.2 2,-1.6 2,-0.1 3,-0.1 0.906 22.2 179.9 45.6 57.8 15.4 -24.2 -28.7 50 48 A P > + 0 0 22 0, 0.0 4,-2.6 0, 0.0 5,-0.4 -0.572 9.0 169.7 -87.6 80.7 15.1 -26.6 -31.6 51 49 A V T 4 S+ 0 0 64 -2,-1.6 -2,-0.1 1,-0.2 5,-0.0 0.486 76.2 54.6 -69.4 -1.7 12.2 -24.9 -33.4 52 50 A D T > S+ 0 0 124 3,-0.1 4,-1.0 -3,-0.1 -1,-0.2 0.870 117.2 29.4 -92.2 -53.9 12.8 -27.3 -36.3 53 51 A V H > S+ 0 0 51 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.932 122.3 49.3 -73.3 -48.3 12.6 -30.6 -34.5 54 52 A Q H X S+ 0 0 30 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.716 101.5 67.8 -66.8 -21.5 10.1 -29.5 -31.8 55 53 A M H > S+ 0 0 106 -5,-0.4 4,-1.4 2,-0.2 -1,-0.2 0.994 110.4 30.4 -59.1 -64.7 7.9 -28.0 -34.4 56 54 A R H X S+ 0 0 135 -4,-1.0 4,-1.6 1,-0.2 -2,-0.2 0.832 118.9 59.2 -63.7 -33.9 6.8 -31.2 -36.0 57 55 A E H X S+ 0 0 47 -4,-2.0 4,-2.3 2,-0.2 3,-0.3 0.942 108.0 42.2 -61.6 -50.9 7.2 -33.0 -32.7 58 56 A F H X S+ 0 0 29 -4,-2.6 4,-0.9 1,-0.2 -1,-0.2 0.766 112.4 56.7 -68.6 -25.0 4.6 -30.9 -30.9 59 57 A E H X S+ 0 0 113 -4,-1.4 4,-1.3 -5,-0.2 -1,-0.2 0.790 107.9 48.0 -73.1 -29.7 2.5 -31.1 -34.0 60 58 A V H X S+ 0 0 98 -4,-1.6 4,-1.0 -3,-0.3 -2,-0.2 0.921 112.0 46.7 -74.7 -46.8 2.6 -34.9 -33.7 61 59 A L H < S+ 0 0 52 -4,-2.3 11,-0.4 1,-0.2 -2,-0.2 0.708 107.0 63.7 -67.6 -20.0 1.7 -34.9 -30.0 62 60 A K H < S+ 0 0 72 -4,-0.9 10,-0.3 -5,-0.2 -1,-0.2 0.962 104.3 41.3 -66.3 -54.5 -1.0 -32.5 -30.9 63 61 A K H < S+ 0 0 172 -4,-1.3 2,-0.6 -3,-0.1 -1,-0.2 0.663 91.4 106.7 -71.8 -15.3 -3.0 -34.8 -33.1 64 62 A L < + 0 0 23 -4,-1.0 8,-0.4 -5,-0.1 2,-0.4 -0.540 51.9 175.7 -66.1 113.9 -2.4 -37.6 -30.5 65 63 A N + 0 0 106 -2,-0.6 2,-0.3 6,-0.1 5,-0.1 -0.985 9.7 148.7-131.0 131.5 -5.7 -38.1 -28.8 66 64 A H > - 0 0 53 3,-0.5 3,-1.2 -2,-0.4 5,-0.1 -0.989 48.9-124.9-156.8 153.2 -6.8 -40.6 -26.1 67 65 A K T 3 S+ 0 0 106 -2,-0.3 4,-0.1 1,-0.3 -1,-0.1 0.788 114.8 47.4 -68.1 -28.6 -9.2 -40.8 -23.2 68 66 A N T 3 S+ 0 0 13 88,-0.1 89,-1.3 55,-0.1 2,-0.4 0.100 103.8 75.5-101.2 21.0 -6.4 -41.8 -20.9 69 67 A I B < S-f 157 0B 4 -3,-1.2 -3,-0.5 87,-0.3 2,-0.3 -0.996 86.6-112.4-136.4 130.7 -4.0 -39.1 -22.1 70 68 A V - 0 0 9 87,-3.0 2,-0.2 -2,-0.4 -2,-0.1 -0.431 43.3-120.4 -61.2 122.1 -4.1 -35.4 -21.2 71 69 A K - 0 0 30 -2,-0.3 18,-1.1 -4,-0.1 2,-0.6 -0.437 14.8-146.0 -75.6 133.6 -5.0 -33.5 -24.4 72 70 A L E +E 88 0A 12 -8,-0.4 16,-0.2 -11,-0.4 3,-0.1 -0.880 18.0 179.2 -96.5 123.0 -2.7 -31.0 -26.0 73 71 A F E - 0 0 76 14,-4.0 2,-0.3 -2,-0.6 -1,-0.2 0.921 53.7 -17.6 -91.8 -52.1 -4.6 -28.2 -27.7 74 72 A A E - 0 0 32 13,-0.5 13,-2.3 2,-0.0 2,-0.5 -0.983 46.8-126.7-155.1 162.8 -2.1 -25.7 -29.1 75 73 A I E +E 86 0A 62 -2,-0.3 2,-0.2 11,-0.2 11,-0.2 -0.962 40.1 166.2-117.4 114.2 1.5 -24.4 -29.1 76 74 A E E -E 85 0A 31 9,-2.9 9,-4.0 -2,-0.5 2,-0.4 -0.756 32.1-115.6-126.3 169.7 1.7 -20.6 -28.5 77 75 A E E -E 84 0A 108 -2,-0.2 -70,-0.5 7,-0.2 7,-0.2 -0.914 30.0-114.2-112.6 131.9 4.4 -18.0 -27.6 78 76 A E - 0 0 4 5,-3.5 4,-0.4 -2,-0.4 -72,-0.2 -0.267 25.6-128.0 -58.2 144.3 4.4 -15.9 -24.5 79 77 A T S S+ 0 0 72 -74,-1.3 -1,-0.1 2,-0.1 -73,-0.1 0.965 94.8 13.8 -62.1 -58.3 3.9 -12.2 -25.2 80 78 A T S S+ 0 0 101 -75,-0.2 -1,-0.1 1,-0.1 -74,-0.0 0.962 133.2 38.6 -86.4 -60.7 6.9 -10.7 -23.3 81 79 A T S S- 0 0 61 1,-0.1 -2,-0.1 2,-0.1 -1,-0.1 0.595 93.1-138.5 -71.4 -11.2 9.3 -13.4 -22.5 82 80 A R + 0 0 172 -4,-0.4 2,-0.2 1,-0.2 -3,-0.1 0.749 45.4 158.9 57.7 26.9 8.6 -15.1 -25.9 83 81 A H - 0 0 51 1,-0.1 -5,-3.5 -6,-0.1 2,-0.3 -0.538 47.3-106.9 -79.4 146.2 8.6 -18.5 -24.1 84 82 A K E - E 0 77A 31 -7,-0.2 -42,-1.6 -2,-0.2 2,-0.5 -0.578 36.9-161.3 -75.2 131.2 6.9 -21.5 -25.8 85 83 A V E -DE 41 76A 0 -9,-4.0 -9,-2.9 -2,-0.3 2,-0.4 -0.961 7.3-153.5-122.5 125.6 3.6 -22.4 -24.1 86 84 A L E -DE 40 75A 14 -46,-2.2 -46,-2.8 -2,-0.5 2,-0.8 -0.777 12.5-140.8 -94.9 139.4 1.7 -25.7 -24.4 87 85 A I E +D 39 0A 0 -13,-2.3 -14,-4.0 -2,-0.4 -13,-0.5 -0.829 27.6 174.6-104.7 98.1 -2.0 -25.7 -23.9 88 86 A M E -DE 38 72A 18 -50,-2.4 -50,-2.8 -2,-0.8 2,-0.3 -0.507 39.3 -92.9 -92.9 166.5 -3.1 -28.8 -22.0 89 87 A E E -D 37 0A 43 -18,-1.1 2,-0.4 -52,-0.2 -52,-0.2 -0.625 44.7-112.9 -79.6 139.3 -6.6 -29.6 -20.7 90 88 A F - 0 0 36 -54,-0.6 -54,-0.1 -2,-0.3 -1,-0.1 -0.575 23.3-162.2 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-20.4 -3.2 -40.3 -2.2 101 99 A E T 3< S+ 0 0 38 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.696 80.8 98.7 -68.5 -19.7 -2.8 -37.2 -0.1 102 100 A E S X S- 0 0 58 -3,-1.1 3,-1.2 -4,-0.4 296,-0.0 -0.518 75.1-139.5 -73.6 134.8 -6.3 -37.9 1.3 103 101 A P G > S+ 0 0 2 0, 0.0 3,-1.2 0, 0.0 4,-0.3 0.742 103.0 65.9 -63.5 -25.4 -6.4 -39.7 4.7 104 102 A S G 3 S+ 0 0 54 1,-0.3 3,-0.3 2,-0.1 -4,-0.1 0.779 109.1 38.3 -65.7 -27.0 -9.3 -41.8 3.3 105 103 A N G X S+ 0 0 12 -3,-1.2 3,-1.3 -6,-0.3 -1,-0.3 0.101 83.1 108.5-110.2 19.3 -6.7 -43.3 0.9 106 104 A A T < S+ 0 0 17 -3,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.800 90.1 36.6 -65.3 -29.7 -3.9 -43.4 3.4 107 105 A Y T 3 S- 0 0 42 1,-0.4 143,-0.6 -4,-0.3 -1,-0.3 0.061 136.6 -62.0-110.6 22.9 -4.2 -47.2 3.6 108 106 A G < - 0 0 1 -3,-1.3 -1,-0.4 141,-0.2 89,-0.2 -0.123 60.7 -72.4 114.2 151.8 -5.0 -47.6 -0.1 109 107 A L - 0 0 0 87,-2.8 141,-0.2 1,-0.1 -4,-0.1 -0.289 59.6 -87.4 -69.7 157.1 -7.7 -46.6 -2.6 110 108 A P > - 0 0 63 0, 0.0 4,-2.0 0, 0.0 5,-0.2 -0.340 42.9-112.0 -58.6 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