==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 09-APR-12 4EK5 . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.N.KANG,J.A.STUCKEY . 289 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14673.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 183 63.3 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 . 17 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.8 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 0 2 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 0 2 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 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 1 A M > 0 0 52 0, 0.0 3,-1.9 0, 0.0 61,-0.0 0.000 360.0 360.0 360.0 -13.1 13.1 -4.2 39.5 2 2 A E T 3 + 0 0 147 1,-0.3 22,-0.0 3,-0.0 0, 0.0 0.630 360.0 69.8 -67.4 -11.2 13.0 -4.2 43.3 3 3 A N T 3 S+ 0 0 57 20,-0.1 21,-2.9 21,-0.1 22,-0.4 0.453 92.3 72.4 -82.9 -3.9 10.5 -1.3 42.8 4 4 A F E < -A 23 0A 24 -3,-1.9 2,-0.6 19,-0.2 19,-0.2 -0.950 61.6-159.3-122.0 135.3 7.9 -3.7 41.3 5 5 A Q E -A 22 0A 108 17,-2.5 17,-2.7 -2,-0.4 2,-0.2 -0.958 26.1-130.4-107.2 116.8 5.7 -6.4 43.0 6 6 A K E -A 21 0A 118 -2,-0.6 15,-0.3 15,-0.2 3,-0.1 -0.492 23.8-177.1 -67.6 131.9 4.4 -9.0 40.4 7 7 A V E - 0 0 69 13,-3.5 2,-0.3 1,-0.4 14,-0.2 0.875 61.1 -35.7 -92.0 -59.1 0.7 -9.5 40.8 8 8 A E E -A 20 0A 104 12,-1.2 12,-3.1 0, 0.0 -1,-0.4 -0.974 61.4 -90.5-159.1 164.2 0.2 -12.3 38.2 9 9 A K E -A 19 0A 105 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.662 33.8-177.1 -78.9 127.8 1.3 -13.6 34.8 10 10 A I E - 0 0 61 8,-2.8 2,-0.3 1,-0.4 9,-0.2 0.561 55.8 -50.9-105.4 -10.3 -0.8 -12.0 32.1 11 11 A G E -A 18 0A 27 7,-1.4 7,-2.7 2,-0.0 2,-0.5 -0.942 48.3 -88.9 161.0 178.0 0.7 -13.8 29.1 12 12 A E E -A 17 0A 79 -2,-0.3 5,-0.2 5,-0.2 138,-0.0 -0.985 42.6-164.4-120.5 111.7 3.6 -14.9 27.0 13 13 A G - 0 0 18 3,-2.5 138,-0.3 -2,-0.5 139,-0.3 -0.124 37.3 -93.7 -84.1-172.7 4.6 -12.4 24.4 14 14 A T S S+ 0 0 12 136,-0.1 137,-0.9 1,-0.1 138,-0.1 0.899 124.3 29.4 -69.2 -42.1 6.8 -12.9 21.3 15 15 A Y S S- 0 0 36 1,-0.2 2,-0.3 135,-0.2 -1,-0.1 0.694 129.8 -42.0 -93.2 -25.4 10.0 -11.6 23.1 16 16 A G S S- 0 0 3 19,-0.2 -3,-2.5 136,-0.0 -1,-0.2 -0.980 77.2 -41.3 176.7-176.1 9.2 -12.7 26.7 17 17 A V E -A 12 0A 14 17,-0.3 17,-2.2 -2,-0.3 2,-0.5 -0.356 42.4-146.9 -72.5 148.8 6.8 -13.0 29.6 18 18 A V E -AB 11 33A 30 -7,-2.7 -8,-2.8 15,-0.2 -7,-1.4 -0.987 18.2-174.0-119.5 124.8 4.2 -10.2 30.5 19 19 A Y E -AB 9 32A 58 13,-2.8 13,-3.3 -2,-0.5 2,-0.5 -0.919 27.2-130.2-116.5 148.9 3.3 -9.6 34.1 20 20 A K E +AB 8 31A 39 -12,-3.1 -13,-3.5 -2,-0.4 -12,-1.2 -0.802 46.6 168.7 -86.2 134.0 0.7 -7.5 35.8 21 21 A A E -AB 6 30A 0 9,-2.7 9,-2.7 -2,-0.5 2,-0.4 -0.936 34.6-122.8-145.3 165.6 2.7 -5.7 38.5 22 22 A R E -AB 5 29A 103 -17,-2.7 -17,-2.5 -2,-0.3 2,-0.6 -0.965 18.8-136.6-116.0 133.4 2.5 -2.8 41.1 23 23 A N E > -A 4 0A 18 5,-3.5 4,-2.1 -2,-0.4 5,-0.3 -0.798 13.3-155.8 -83.0 114.4 5.0 0.1 41.2 24 24 A K T 4 S+ 0 0 129 -21,-2.9 -1,-0.1 -2,-0.6 -20,-0.1 0.764 87.5 53.6 -64.4 -30.1 5.8 0.5 45.0 25 25 A L T 4 S+ 0 0 138 -22,-0.4 -1,-0.2 1,-0.1 -21,-0.1 0.867 125.3 19.2 -73.6 -42.0 6.9 4.2 44.6 26 26 A T T 4 S- 0 0 97 -3,-0.1 -2,-0.2 2,-0.1 -1,-0.1 0.518 96.1-121.5-107.4 -12.3 3.8 5.5 42.9 27 27 A G < + 0 0 45 -4,-2.1 -3,-0.1 1,-0.3 2,-0.1 0.448 60.5 156.3 78.8 2.8 1.2 2.8 43.7 28 28 A E - 0 0 80 -5,-0.3 -5,-3.5 -6,-0.1 2,-0.5 -0.346 41.1-141.2 -65.2 134.4 0.8 2.4 39.9 29 29 A V E +B 22 0A 50 -7,-0.2 45,-0.6 -3,-0.1 2,-0.3 -0.871 37.1 166.5 -95.3 127.1 -0.5 -0.9 38.4 30 30 A V E -BC 21 73A 0 -9,-2.7 -9,-2.7 -2,-0.5 2,-0.5 -0.850 41.4-111.4-134.2 171.5 1.4 -1.7 35.2 31 31 A A E -BC 20 72A 11 41,-2.6 41,-3.2 -2,-0.3 2,-0.5 -0.942 32.8-156.8-105.8 129.8 2.2 -4.3 32.6 32 32 A L E -BC 19 71A 5 -13,-3.3 -13,-2.8 -2,-0.5 2,-0.5 -0.951 4.9-164.1-112.8 122.6 5.9 -5.5 32.8 33 33 A K E -BC 18 70A 4 37,-2.9 37,-2.6 -2,-0.5 2,-0.7 -0.932 6.9-154.6-109.0 122.0 7.5 -7.1 29.8 34 34 A K E C 0 69A 92 -17,-2.2 -17,-0.3 -2,-0.5 35,-0.2 -0.897 360.0 360.0 -97.5 110.2 10.8 -9.0 30.4 35 35 A I 0 0 48 33,-3.6 33,-1.3 -2,-0.7 -19,-0.2 -0.786 360.0 360.0 -88.8 360.0 12.8 -9.0 27.1 36 ! 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 37 45 A P >> 0 0 124 0, 0.0 4,-1.4 0, 0.0 3,-0.9 0.000 360.0 360.0 360.0 133.7 22.4 -4.6 22.3 38 46 A S H 3> + 0 0 78 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.798 360.0 60.0 -52.8 -42.7 22.9 -0.8 22.1 39 47 A T H 3> S+ 0 0 88 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.838 105.6 50.1 -58.8 -35.3 20.9 -0.3 18.9 40 48 A A H <> S+ 0 0 2 -3,-0.9 4,-2.9 2,-0.2 5,-0.3 0.918 106.9 54.9 -70.5 -41.0 17.8 -1.8 20.6 41 49 A I H X S+ 0 0 45 -4,-1.4 4,-2.3 1,-0.2 -2,-0.2 0.921 111.4 43.4 -57.3 -49.8 18.3 0.6 23.7 42 50 A R H X S+ 0 0 168 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.910 115.8 47.7 -62.3 -46.7 18.2 3.8 21.5 43 51 A E H X S+ 0 0 44 -4,-1.9 4,-1.1 2,-0.2 -2,-0.2 0.901 113.6 47.3 -61.6 -44.9 15.3 2.6 19.3 44 52 A I H >X S+ 0 0 0 -4,-2.9 4,-0.7 1,-0.2 3,-0.6 0.904 109.0 55.1 -66.2 -37.3 13.2 1.6 22.4 45 53 A S H >< S+ 0 0 40 -4,-2.3 3,-0.9 -5,-0.3 4,-0.4 0.874 101.6 57.3 -64.5 -33.4 14.0 4.9 24.0 46 54 A L H >< S+ 0 0 115 -4,-1.8 3,-1.1 1,-0.2 4,-0.4 0.833 99.9 61.3 -62.9 -32.2 12.7 6.7 20.9 47 55 A L H X< S+ 0 0 21 -4,-1.1 3,-1.0 -3,-0.6 11,-0.3 0.779 87.5 69.6 -67.3 -26.8 9.3 4.9 21.6 48 56 A K T << S+ 0 0 83 -3,-0.9 -1,-0.2 -4,-0.7 -2,-0.2 0.689 102.5 47.6 -59.8 -25.3 8.9 6.5 25.1 49 57 A E T < S+ 0 0 156 -3,-1.1 2,-1.9 -4,-0.4 -1,-0.3 0.572 85.6 91.9 -88.4 -22.7 8.2 9.8 23.1 50 58 A L < + 0 0 17 -3,-1.0 2,-0.4 -4,-0.4 8,-0.1 -0.534 61.8 167.4 -82.0 74.2 5.7 8.3 20.6 51 59 A N + 0 0 74 -2,-1.9 5,-0.1 6,-0.1 6,-0.0 -0.792 7.2 145.5-101.6 129.2 2.6 9.1 22.8 52 60 A H > - 0 0 46 -2,-0.4 3,-2.2 3,-0.4 54,-0.0 -0.968 55.7-113.3-156.7 148.2 -1.0 8.9 21.6 53 61 A P T 3 S+ 0 0 91 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.713 118.3 49.5 -59.2 -20.3 -4.3 8.0 23.2 54 62 A N T 3 S+ 0 0 9 80,-0.1 81,-2.7 48,-0.1 2,-0.4 0.174 97.4 80.6-105.9 19.2 -4.5 4.9 21.0 55 63 A I B < S-e 135 0B 12 -3,-2.2 -3,-0.4 79,-0.3 81,-0.2 -0.995 90.1-113.5-123.1 126.5 -1.0 3.7 21.7 56 64 A V - 0 0 9 79,-2.5 2,-0.2 -2,-0.4 82,-0.1 -0.413 45.0-109.7 -60.1 127.1 -0.3 1.7 24.9 57 65 A K - 0 0 89 -2,-0.1 16,-2.5 -4,-0.1 2,-0.8 -0.426 18.5-143.6 -70.1 129.2 1.9 4.1 26.9 58 66 A L E -D 72 0A 12 -11,-0.3 14,-0.2 -2,-0.2 3,-0.1 -0.799 22.3-179.6 -87.5 105.5 5.5 3.0 27.3 59 67 A L E - 0 0 36 12,-2.5 2,-0.3 -2,-0.8 13,-0.2 0.882 56.8 -12.6 -76.2 -41.3 6.2 4.3 30.9 60 68 A D E -D 71 0A 86 11,-1.5 11,-3.0 2,-0.0 2,-0.4 -0.984 46.6-141.1-162.2 156.0 9.8 3.2 31.3 61 69 A V E -D 70 0A 26 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.992 21.9-170.0-121.6 120.7 12.7 1.2 29.9 62 70 A I E -D 69 0A 40 7,-3.0 7,-3.2 -2,-0.4 2,-0.6 -0.980 3.2-170.7-118.4 119.8 14.9 -0.6 32.5 63 71 A H E +D 68 0A 104 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.953 23.5 148.5-114.6 109.9 18.2 -2.2 31.4 64 72 A T E > -D 67 0A 62 3,-2.2 3,-2.2 -2,-0.6 -2,-0.1 -0.987 60.3 -8.3-146.3 138.4 19.9 -4.3 34.1 65 73 A E T 3 S- 0 0 151 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.845 125.3 -52.4 42.0 56.2 22.1 -7.5 34.2 66 74 A N T 3 S+ 0 0 168 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.393 118.6 110.4 65.5 1.7 21.7 -8.4 30.4 67 75 A K E < - 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0 0 13 -4,-3.2 -3,-0.1 -7,-0.2 99,-0.1 0.159 36.3 -72.2 83.8 151.5 -20.6 -11.0 17.5 91 99 A I - 0 0 12 97,-0.5 5,-0.1 1,-0.1 -8,-0.0 -0.653 65.2-100.5 -71.3 132.3 -19.2 -7.7 18.5 92 100 A P >> - 0 0 81 0, 0.0 4,-2.2 0, 0.0 3,-0.9 -0.291 27.3-120.4 -58.2 140.1 -21.9 -5.0 17.6 93 101 A L H 3> S+ 0 0 76 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.876 111.7 56.2 -49.9 -43.9 -21.1 -3.2 14.3 94 102 A P H 3> S+ 0 0 68 0, 0.0 4,-2.1 0, 0.0 188,-0.4 0.877 110.4 46.1 -60.5 -31.7 -21.0 0.3 16.0 95 103 A L H <> S+ 0 0 7 -3,-0.9 4,-2.8 2,-0.2 -2,-0.2 0.896 111.1 51.0 -75.2 -39.7 -18.3 -1.0 18.3 96 104 A I H X S+ 0 0 6 -4,-2.2 4,-2.9 2,-0.2 5,-0.2 0.933 112.7 47.9 -56.8 -47.0 -16.3 -2.7 15.4 97 105 A K H X S+ 0 0 11 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.914 111.7 48.7 -63.9 -43.7 -16.5 0.7 13.6 98 106 A S H X S+ 0 0 4 -4,-2.1 4,-2.5 -5,-0.2 -1,-0.2 0.921 113.3 47.7 -62.3 -44.6 -15.4 2.6 16.7 99 107 A Y H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.937 112.7 48.0 -62.1 -44.4 -12.5 0.2 17.2 100 108 A L H X S+ 0 0 0 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.929 112.1 50.0 -61.6 -43.3 -11.4 0.3 13.6 101 109 A F H X S+ 0 0 54 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.924 113.2 45.5 -60.9 -45.3 -11.6 4.2 13.6 102 110 A Q H X S+ 0 0 12 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.889 111.8 51.6 -67.6 -40.8 -9.4 4.4 16.8 103 111 A L H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.905 109.0 51.5 -62.6 -40.9 -6.9 1.9 15.5 104 112 A L H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 -1,-0.2 0.836 107.7 52.5 -61.7 -37.7 -6.6 3.9 12.2 105 113 A Q H X S+ 0 0 61 -4,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.922 110.2 48.6 -62.8 -43.9 -5.9 7.1 14.3 106 114 A G H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.914 114.3 45.3 -57.8 -47.8 -3.2 5.2 16.2 107 115 A L H X S+ 0 0 0 -4,-2.6 4,-3.1 2,-0.2 5,-0.3 0.911 110.0 53.7 -64.5 -45.4 -1.7 4.0 12.9 108 116 A A H X S+ 0 0 24 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.920 111.2 47.6 -58.4 -38.7 -1.9 7.5 11.3 109 117 A F H X S+ 0 0 45 -4,-2.2 4,-0.8 2,-0.2 -2,-0.2 0.955 115.9 41.6 -64.8 -53.5 -0.0 8.9 14.2 110 118 A C H ><>S+ 0 0 0 -4,-2.3 5,-2.3 1,-0.2 3,-1.1 0.925 114.8 51.4 -61.6 -45.2 2.8 6.3 14.3 111 119 A H H ><5S+ 0 0 26 -4,-3.1 3,-1.7 1,-0.3 -1,-0.2 0.834 102.5 59.8 -61.7 -31.7 3.1 6.3 10.5 112 120 A S H 3<5S+ 0 0 76 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.756 107.4 46.8 -67.9 -23.0 3.4 10.1 10.4 113 121 A H T <<5S- 0 0 86 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.190 121.6-112.0 -99.1 12.2 6.5 9.7 12.6 114 122 A R T < 5S+ 0 0 199 -3,-1.7 2,-0.5 1,-0.2 -3,-0.2 0.770 72.9 139.0 62.5 31.9 7.8 6.9 10.2 115 123 A V < - 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0 0 81 -188,-0.4 -2,-0.0 2,-0.0 -1,-0.0 -0.789 36.4-115.8-136.6 178.2 -19.7 6.7 17.5 283 291 A K - 0 0 129 -2,-0.2 -188,-0.1 -185,-0.0 -151,-0.1 -0.740 37.5-175.0-124.7 78.3 -17.9 5.6 20.7 284 292 A P - 0 0 36 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.333 28.6-113.5 -70.5 160.3 -20.0 2.9 22.4 285 293 A V - 0 0 116 -2,-0.0 -155,-0.1 -154,-0.0 -156,-0.1 -0.801 33.5-130.1 -92.3 126.5 -19.1 1.3 25.8 286 294 A P - 0 0 10 0, 0.0 2,-0.9 0, 0.0 -155,-0.0 -0.422 20.7-108.1 -74.4 161.6 -18.2 -2.4 25.4 287 295 A H + 0 0 170 -2,-0.1 2,-0.5 2,-0.0 -158,-0.0 -0.805 50.7 172.8 -88.2 103.3 -19.7 -5.1 27.6 288 296 A L - 0 0 37 -2,-0.9 2,-0.6 -159,-0.1 -211,-0.0 -0.961 21.0-173.8-120.8 116.5 -16.7 -6.0 29.9 289 297 A R 0 0 217 -2,-0.5 -2,-0.0 0, 0.0 0, 0.0 -0.938 360.0 360.0-106.3 110.0 -16.9 -8.3 32.9 290 298 A L 0 0 120 -2,-0.6 -213,-0.1 -213,-0.0 -2,-0.0 -0.695 360.0 360.0 -98.8 360.0 -13.5 -8.2 34.6