==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 01-JUL-10 3NS9 . COMPND 2 MOLECULE: CELL DIVISION PROTEIN KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR P.HAZEL,P.S.FREEMONT . 289 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14614.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 189 65.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 13.5 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 . 2 0.7 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 . 20 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 26.6 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+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 2 0 1 0 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 1 1 1 1 0 2 1 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 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 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 3 A N 0 0 153 0, 0.0 21,-2.0 0, 0.0 22,-0.5 0.000 360.0 360.0 360.0 -9.3 -10.9 -2.6 -42.6 2 4 A F E -A 21 0A 41 19,-0.3 2,-0.5 20,-0.2 19,-0.2 -0.993 360.0-146.2-137.6 134.2 -7.7 -4.6 -41.6 3 5 A Q E -A 20 0A 90 17,-2.5 17,-2.3 -2,-0.4 2,-0.1 -0.932 29.3-122.1 -99.6 134.9 -5.7 -7.5 -43.0 4 6 A K E -A 19 0A 98 -2,-0.5 15,-0.3 15,-0.2 3,-0.1 -0.427 26.9-178.9 -68.3 143.1 -4.2 -9.7 -40.4 5 7 A V E - 0 0 62 13,-3.2 2,-0.3 1,-0.4 14,-0.2 0.688 64.2 -23.2-112.1 -42.4 -0.5 -10.0 -40.8 6 8 A E E -A 18 0A 104 12,-1.5 12,-2.7 0, 0.0 -1,-0.4 -0.973 64.2 -94.8-164.7 158.8 0.2 -12.5 -37.9 7 9 A K E -A 17 0A 100 -2,-0.3 10,-0.2 10,-0.2 3,-0.1 -0.599 30.3-173.4 -73.5 127.7 -1.1 -13.9 -34.7 8 10 A I E - 0 0 72 8,-2.4 2,-0.3 1,-0.4 9,-0.2 0.826 52.9 -77.7 -86.3 -44.2 0.6 -12.0 -31.8 9 11 A G E -A 16 0A 28 7,-1.4 7,-2.2 2,-0.0 2,-0.5 -0.960 46.2 -71.9 168.1-176.4 -0.8 -14.2 -29.0 10 12 A E E -A 15 0A 90 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.942 47.4-159.9-106.3 121.3 -3.9 -15.0 -26.9 11 13 A G - 0 0 14 3,-2.7 140,-0.4 -2,-0.5 141,-0.3 -0.339 37.5 -92.8 -91.4 175.6 -4.7 -12.3 -24.3 12 14 A T S S+ 0 0 13 1,-0.2 139,-0.9 138,-0.1 140,-0.1 0.948 125.3 28.9 -51.4 -43.2 -6.7 -12.6 -21.1 13 15 A Y S S- 0 0 29 1,-0.2 2,-0.3 137,-0.2 -1,-0.2 0.682 128.4 -40.5 -99.5 -23.6 -9.9 -11.5 -23.2 14 16 A G S S- 0 0 2 19,-0.2 -3,-2.7 138,-0.0 -1,-0.2 -0.979 76.6 -46.0 178.8-167.9 -9.3 -12.6 -26.7 15 17 A V E -AB 10 32A 20 17,-0.7 17,-2.7 -2,-0.3 2,-0.4 -0.427 43.3-150.8 -84.8 154.8 -6.9 -13.0 -29.6 16 18 A V E -AB 9 31A 19 -7,-2.2 -8,-2.4 15,-0.2 -7,-1.4 -0.975 14.2-172.5-131.4 133.6 -4.5 -10.3 -30.6 17 19 A Y E -AB 7 30A 56 13,-2.4 13,-3.0 -2,-0.4 2,-0.5 -0.964 28.3-126.4-126.0 144.6 -3.3 -9.8 -34.2 18 20 A K E +AB 6 29A 39 -12,-2.7 -13,-3.2 -2,-0.4 -12,-1.5 -0.802 47.0 174.2 -80.0 132.5 -0.8 -7.7 -35.9 19 21 A A E -AB 4 28A 0 9,-2.4 9,-2.8 -2,-0.5 2,-0.4 -0.942 30.9-135.8-143.7 154.9 -2.8 -6.0 -38.7 20 22 A R E -AB 3 27A 92 -17,-2.3 -17,-2.5 -2,-0.3 2,-0.7 -0.962 32.2-114.6-115.5 135.9 -2.5 -3.4 -41.4 21 23 A N E >> -A 2 0A 30 5,-2.7 4,-2.2 -2,-0.4 3,-0.7 -0.647 28.8-138.6 -71.7 109.9 -5.2 -0.9 -42.0 22 24 A K T 34 S+ 0 0 129 -21,-2.0 -1,-0.2 -2,-0.7 -20,-0.2 0.490 95.9 32.8 -56.7 -10.0 -6.3 -2.0 -45.5 23 25 A L T 34 S+ 0 0 158 -22,-0.5 -1,-0.3 3,-0.1 -21,-0.1 0.671 125.4 35.0-115.6 -25.4 -6.6 1.5 -46.7 24 26 A T T <4 S- 0 0 97 -3,-0.7 -2,-0.2 2,-0.1 3,-0.1 0.379 91.1-126.2-116.8 0.4 -3.9 3.5 -44.9 25 27 A G < + 0 0 44 -4,-2.2 -3,-0.1 1,-0.2 0, 0.0 0.226 56.5 152.6 73.9 -15.5 -1.1 1.1 -44.6 26 28 A E - 0 0 87 -6,-0.2 -5,-2.7 -5,-0.2 2,-0.4 -0.184 38.9-142.2 -54.9 127.2 -1.0 1.8 -40.8 27 29 A V E +B 20 0A 57 -7,-0.2 47,-0.5 -3,-0.1 2,-0.3 -0.782 35.2 156.2 -95.9 130.1 0.3 -1.3 -38.8 28 30 A V E -B 19 0A 0 -9,-2.8 -9,-2.4 -2,-0.4 2,-0.5 -0.849 44.8-108.9-140.9 171.8 -1.6 -1.8 -35.5 29 31 A A E -BC 18 72A 12 43,-2.6 43,-3.3 -2,-0.3 2,-0.5 -0.985 30.7-159.3-113.5 128.4 -2.4 -4.5 -33.0 30 32 A L E -BC 17 71A 9 -13,-3.0 -13,-2.4 -2,-0.5 2,-0.5 -0.923 1.4-161.8-109.3 119.8 -6.1 -5.5 -33.1 31 33 A K E -BC 16 70A 9 39,-3.0 39,-2.6 -2,-0.5 2,-0.6 -0.942 5.7-156.6-110.6 125.7 -7.5 -7.2 -30.0 32 34 A K E BC 15 69A 70 -17,-2.7 -17,-0.7 -2,-0.5 37,-0.2 -0.872 360.0 360.0-106.7 116.6 -10.7 -9.2 -30.5 33 35 A I 0 0 50 35,-3.1 35,-1.5 -2,-0.6 -19,-0.2 -0.874 360.0 360.0-108.1 360.0 -12.9 -9.8 -27.4 34 ! 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 35 43 A G 0 0 53 0, 0.0 3,-0.1 0, 0.0 32,-0.1 0.000 360.0 360.0 360.0 -35.1 -22.9 -8.3 -27.7 36 44 A V - 0 0 35 -3,-0.1 2,-0.1 1,-0.1 30,-0.1 -0.035 360.0 -92.9 -56.1 147.2 -20.9 -6.9 -24.8 37 45 A P >> - 0 0 84 0, 0.0 4,-1.5 0, 0.0 3,-0.8 -0.370 29.5-128.7 -55.9 138.9 -22.5 -5.0 -21.8 38 46 A S H 3> S+ 0 0 69 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.696 108.0 66.9 -70.5 -15.9 -22.7 -1.3 -22.4 39 47 A T H 3> S+ 0 0 79 2,-0.2 4,-2.3 1,-0.2 -1,-0.3 0.927 102.5 46.8 -62.3 -41.2 -21.0 -0.8 -19.0 40 48 A A H <> S+ 0 0 2 -3,-0.8 4,-2.0 1,-0.2 -2,-0.2 0.846 112.5 50.8 -73.5 -34.1 -17.9 -2.4 -20.6 41 49 A I H X S+ 0 0 30 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.881 110.6 47.5 -62.4 -45.3 -18.3 -0.2 -23.7 42 50 A R H X S+ 0 0 157 -4,-2.5 4,-1.3 2,-0.2 -2,-0.2 0.949 114.5 46.8 -64.4 -44.9 -18.6 3.1 -21.6 43 51 A E H X S+ 0 0 56 -4,-2.3 4,-0.7 1,-0.2 3,-0.5 0.953 112.6 47.3 -63.7 -50.7 -15.6 2.2 -19.5 44 52 A I H >< S+ 0 0 0 -4,-2.0 3,-0.9 1,-0.2 4,-0.5 0.855 106.9 59.2 -57.8 -39.3 -13.3 1.1 -22.4 45 53 A S H >< S+ 0 0 38 -4,-1.9 3,-1.3 1,-0.2 -1,-0.2 0.871 98.3 57.6 -62.7 -38.8 -14.2 4.3 -24.4 46 54 A L H >< S+ 0 0 115 -4,-1.3 3,-1.2 -3,-0.5 -1,-0.2 0.682 93.8 69.8 -60.8 -24.8 -12.9 6.6 -21.6 47 55 A L G X< S+ 0 0 22 -3,-0.9 3,-1.8 -4,-0.7 11,-0.3 0.758 80.0 74.6 -68.4 -20.7 -9.5 4.9 -21.9 48 56 A K G < S+ 0 0 68 -3,-1.3 -1,-0.2 -4,-0.5 -2,-0.2 0.720 98.7 48.3 -63.5 -22.2 -9.0 6.5 -25.3 49 57 A E G < S+ 0 0 155 -3,-1.2 2,-1.6 -4,-0.2 -1,-0.3 0.395 86.2 90.3 -89.5 -6.1 -8.3 9.7 -23.4 50 58 A L < + 0 0 17 -3,-1.8 2,-0.5 -4,-0.1 8,-0.2 -0.671 62.5 165.8-100.3 74.6 -5.9 8.2 -20.9 51 59 A N + 0 0 72 -2,-1.6 5,-0.1 6,-0.1 6,-0.1 -0.865 8.2 147.1-102.3 137.6 -2.8 8.9 -22.9 52 60 A H > - 0 0 45 3,-0.5 3,-2.2 -2,-0.5 54,-0.0 -0.986 55.7-110.7-162.7 147.9 0.8 8.8 -21.8 53 61 A P T 3 S+ 0 0 92 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.746 118.5 47.0 -61.9 -19.8 4.1 7.9 -23.4 54 62 A N T 3 S+ 0 0 8 80,-0.1 81,-2.6 48,-0.1 2,-0.5 0.188 97.2 80.9-106.0 19.4 4.3 4.7 -21.2 55 63 A I B < S-e 135 0B 10 -3,-2.2 -3,-0.5 79,-0.2 81,-0.2 -0.994 92.5-113.0-119.0 124.9 0.8 3.5 -21.8 56 64 A V - 0 0 8 79,-1.9 2,-0.4 -2,-0.5 82,-0.1 -0.370 44.6-108.2 -53.6 126.8 0.3 1.6 -25.1 57 65 A K - 0 0 94 -4,-0.1 16,-2.4 1,-0.1 2,-0.7 -0.520 20.7-142.8 -73.5 129.3 -2.0 4.0 -27.1 58 66 A L E -D 72 0A 14 -2,-0.4 14,-0.2 -11,-0.3 3,-0.1 -0.770 21.6-179.5 -84.4 109.5 -5.6 2.9 -27.6 59 67 A L E - 0 0 40 12,-2.8 2,-0.3 -2,-0.7 13,-0.2 0.842 57.1 -11.1 -83.6 -39.1 -6.4 4.1 -31.2 60 68 A D E -D 71 0A 94 11,-1.5 11,-2.8 2,-0.0 2,-0.4 -0.984 47.9-144.4-161.1 151.2 -10.0 3.0 -31.6 61 69 A V E -D 70 0A 19 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.999 20.8-169.7-120.0 125.0 -12.8 1.0 -30.0 62 70 A I E -D 69 0A 55 7,-3.0 7,-2.7 -2,-0.4 2,-0.7 -0.956 9.1-168.7-122.4 117.4 -15.1 -0.7 -32.4 63 71 A H E +D 68 0A 89 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.911 32.3 142.7 -98.9 108.7 -18.3 -2.4 -31.3 64 72 A T E > +D 67 0A 58 3,-2.0 3,-1.9 -2,-0.7 -2,-0.1 -0.997 54.6 3.0-148.2 148.7 -19.7 -4.5 -34.2 65 73 A E T 3 S- 0 0 158 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.844 125.0 -58.9 52.2 43.6 -21.5 -7.8 -35.0 66 74 A N T 3 S+ 0 0 139 1,-0.2 2,-0.3 -30,-0.1 -1,-0.3 0.812 120.2 104.0 53.5 33.9 -21.8 -8.6 -31.3 67 75 A K E < - 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