==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 09-APR-12 4EK4 . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.N.KANG,J.A.STUCKEY . 286 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14375.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 62.6 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 13.6 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 . 15 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 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 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,-2.5 0, 0.0 61,-0.0 0.000 360.0 360.0 360.0 -23.4 13.0 -4.4 39.7 2 2 A E T 3 + 0 0 149 1,-0.3 22,-0.0 3,-0.0 0, 0.0 0.684 360.0 68.4 -57.0 -16.1 12.9 -4.3 43.5 3 3 A N T 3 S+ 0 0 56 20,-0.1 21,-2.6 21,-0.1 22,-0.5 0.458 94.6 69.6 -82.3 -2.0 10.5 -1.4 43.0 4 4 A F E < -A 23 0A 27 -3,-2.5 2,-0.6 19,-0.2 19,-0.2 -0.964 61.3-159.5-124.7 129.9 7.8 -3.9 41.5 5 5 A Q E -A 22 0A 109 17,-2.3 17,-2.4 -2,-0.4 2,-0.1 -0.936 25.9-127.9-103.5 122.4 5.7 -6.6 43.2 6 6 A K E +A 21 0A 123 -2,-0.6 15,-0.3 15,-0.2 3,-0.1 -0.446 25.5 179.9 -64.3 135.0 4.3 -9.2 40.8 7 7 A V E - 0 0 74 13,-3.1 2,-0.3 1,-0.4 14,-0.2 0.804 63.3 -32.8-100.4 -54.2 0.6 -9.6 41.2 8 8 A E E -A 20 0A 118 12,-1.3 12,-2.9 0, 0.0 2,-0.4 -0.982 60.9 -93.6-160.1 164.5 0.1 -12.3 38.5 9 9 A K E -A 19 0A 108 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.710 31.3-173.8 -80.3 127.7 1.3 -13.7 35.2 10 10 A I E - 0 0 72 8,-2.7 2,-0.3 -2,-0.4 9,-0.2 0.841 54.3 -65.6 -89.7 -46.2 -0.8 -12.2 32.4 11 11 A G E -A 18 0A 25 7,-1.6 7,-2.6 5,-0.0 2,-0.5 -0.968 48.8 -73.4 178.7-166.3 0.7 -14.2 29.6 12 12 A E E -A 17 0A 95 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.984 44.7-166.2-120.9 114.4 3.6 -15.2 27.4 13 13 A G - 0 0 20 3,-2.5 138,-0.4 -2,-0.5 139,-0.3 -0.178 39.4 -89.5 -89.4-170.9 4.5 -12.7 24.7 14 14 A T S S+ 0 0 14 1,-0.2 137,-1.4 136,-0.1 138,-0.1 0.917 123.9 24.6 -63.2 -40.9 6.8 -13.0 21.7 15 15 A Y S S- 0 0 41 1,-0.2 2,-0.3 135,-0.2 -1,-0.2 0.556 128.5 -33.7-106.1 -17.8 9.9 -12.0 23.6 16 16 A G S S- 0 0 9 19,-0.2 -3,-2.5 136,-0.0 -1,-0.2 -0.982 79.1 -44.3 176.1-179.5 9.2 -12.9 27.2 17 17 A V E -A 12 0A 14 -2,-0.3 17,-2.2 -5,-0.2 2,-0.5 -0.344 42.8-145.4 -72.1 152.1 6.8 -13.2 30.0 18 18 A V E -AB 11 33A 14 -7,-2.6 -8,-2.7 15,-0.2 -7,-1.6 -0.985 19.5-175.2-120.5 125.1 4.2 -10.5 30.8 19 19 A Y E -AB 9 32A 53 13,-2.4 13,-3.1 -2,-0.5 2,-0.4 -0.916 28.4-130.4-119.0 146.7 3.2 -9.8 34.4 20 20 A K E +AB 8 31A 38 -12,-2.9 -13,-3.1 -2,-0.4 -12,-1.3 -0.830 46.6 169.9 -80.0 132.8 0.7 -7.6 36.1 21 21 A A E -AB 6 30A 0 9,-2.7 9,-2.7 -2,-0.4 2,-0.5 -0.946 33.9-123.6-143.9 162.2 2.7 -5.7 38.8 22 22 A R E -AB 5 29A 105 -17,-2.4 -17,-2.3 -2,-0.3 2,-0.7 -0.965 18.1-138.2-114.1 129.8 2.5 -2.9 41.4 23 23 A N E > -A 4 0A 18 5,-3.6 4,-2.3 -2,-0.5 3,-0.4 -0.764 11.7-160.5 -78.6 110.7 5.0 0.0 41.4 24 24 A K T 4 S+ 0 0 126 -21,-2.6 -1,-0.1 -2,-0.7 -20,-0.1 0.757 85.2 62.0 -65.3 -26.6 5.8 0.6 45.1 25 25 A L T 4 S+ 0 0 133 -22,-0.5 -1,-0.2 1,-0.2 -21,-0.1 0.862 126.5 9.6 -68.5 -34.9 7.1 4.1 44.4 26 26 A T T 4 S- 0 0 97 -3,-0.4 -2,-0.2 2,-0.1 -1,-0.2 0.478 96.9-114.9-125.0 -9.7 3.8 5.4 43.1 27 27 A G < + 0 0 37 -4,-2.3 -3,-0.2 1,-0.3 2,-0.0 0.368 62.6 157.9 82.8 -3.7 1.2 2.7 43.9 28 28 A E - 0 0 71 -5,-0.3 -5,-3.6 -6,-0.1 2,-0.5 -0.258 40.3-141.0 -56.3 129.7 0.8 2.2 40.1 29 29 A V E +B 22 0A 51 -7,-0.2 45,-0.6 -3,-0.1 2,-0.3 -0.855 37.2 166.7 -90.0 129.1 -0.5 -1.0 38.6 30 30 A V E -BC 21 73A 0 -9,-2.7 -9,-2.7 -2,-0.5 2,-0.5 -0.838 41.7-113.0-135.5 165.8 1.4 -1.8 35.4 31 31 A A E -BC 20 72A 10 41,-2.8 41,-3.0 -2,-0.3 2,-0.5 -0.949 33.4-159.7-100.6 128.7 2.2 -4.5 32.9 32 32 A L E -BC 19 71A 5 -13,-3.1 -13,-2.4 -2,-0.5 2,-0.5 -0.946 4.1-164.2-118.2 118.2 5.8 -5.5 33.1 33 33 A K E -BC 18 70A 35 37,-2.8 37,-2.6 -2,-0.5 2,-0.5 -0.898 8.3-151.8-106.7 122.2 7.4 -7.3 30.1 34 34 A K E C 0 69A 81 -17,-2.2 35,-0.2 -2,-0.5 -19,-0.0 -0.830 360.0 360.0 -87.1 129.1 10.7 -9.2 30.5 35 35 A I 0 0 53 33,-3.0 33,-1.2 -2,-0.5 -19,-0.2 -0.934 360.0 360.0-109.3 360.0 12.7 -9.2 27.2 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 0 125 0, 0.0 4,-1.6 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 142.4 22.3 -4.6 22.5 38 46 A S H > + 0 0 76 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.830 360.0 58.2 -69.1 -34.1 22.8 -0.9 22.3 39 47 A T H > S+ 0 0 103 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.906 107.3 49.8 -60.8 -39.9 20.8 -0.3 19.1 40 48 A A H > S+ 0 0 3 -3,-0.3 4,-3.1 2,-0.2 5,-0.3 0.905 108.2 52.5 -64.9 -44.3 17.7 -1.8 20.8 41 49 A I H X S+ 0 0 43 -4,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.927 112.5 44.9 -58.7 -44.8 18.1 0.4 23.9 42 50 A R H X S+ 0 0 160 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.948 115.6 47.0 -65.3 -45.6 18.2 3.5 21.8 43 51 A E H X S+ 0 0 57 -4,-2.5 4,-0.9 1,-0.2 -2,-0.2 0.916 115.7 44.2 -61.7 -46.0 15.3 2.4 19.6 44 52 A I H >< S+ 0 0 0 -4,-3.1 3,-0.8 1,-0.2 4,-0.5 0.906 108.3 57.7 -73.4 -35.8 13.1 1.4 22.5 45 53 A S H >< S+ 0 0 41 -4,-2.4 3,-1.5 -5,-0.3 4,-0.3 0.886 100.6 58.9 -58.9 -37.8 14.0 4.6 24.5 46 54 A L H >< S+ 0 0 110 -4,-1.8 3,-1.4 1,-0.3 4,-0.3 0.801 94.1 66.5 -59.1 -31.8 12.7 6.7 21.6 47 55 A L G X< S+ 0 0 19 -4,-0.9 3,-1.2 -3,-0.8 11,-0.3 0.738 82.1 75.4 -65.2 -20.0 9.3 4.9 22.0 48 56 A K G < S+ 0 0 83 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.747 98.8 46.5 -62.9 -22.5 8.8 6.6 25.4 49 57 A E G < S+ 0 0 161 -3,-1.4 2,-1.8 -4,-0.3 -1,-0.3 0.528 85.4 93.9 -95.5 -8.7 8.0 9.8 23.5 50 58 A L < + 0 0 18 -3,-1.2 2,-0.4 -4,-0.3 8,-0.1 -0.545 60.9 166.1 -87.6 71.6 5.6 8.2 21.0 51 59 A N + 0 0 71 -2,-1.8 5,-0.1 6,-0.1 6,-0.1 -0.787 8.1 144.3-101.2 131.1 2.5 9.0 23.1 52 60 A H > - 0 0 45 -2,-0.4 3,-2.1 3,-0.4 54,-0.0 -0.973 55.8-112.7-157.8 150.2 -1.1 8.9 21.9 53 61 A P T 3 S+ 0 0 91 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.719 117.8 49.7 -62.8 -20.4 -4.4 7.9 23.5 54 62 A N T 3 S+ 0 0 10 80,-0.1 81,-2.6 48,-0.1 2,-0.4 0.195 97.6 81.1-104.1 19.5 -4.6 4.8 21.2 55 63 A I B < S-e 135 0B 11 -3,-2.1 -3,-0.4 79,-0.3 81,-0.2 -0.989 90.6-113.7-121.8 124.1 -1.1 3.6 22.0 56 64 A V - 0 0 7 79,-2.4 2,-0.2 -2,-0.4 82,-0.1 -0.373 45.0-109.3 -57.6 127.6 -0.5 1.7 25.2 57 65 A K - 0 0 93 -4,-0.1 16,-2.5 -2,-0.1 2,-0.9 -0.421 19.2-143.5 -71.7 128.1 1.7 4.0 27.2 58 66 A L E -D 72 0A 13 -11,-0.3 14,-0.2 14,-0.2 3,-0.1 -0.812 21.5-179.9 -85.6 105.3 5.4 3.0 27.6 59 67 A L E - 0 0 37 12,-2.3 2,-0.3 -2,-0.9 13,-0.2 0.885 56.9 -14.8 -76.9 -42.2 6.1 4.1 31.1 60 68 A D E -D 71 0A 82 11,-1.5 11,-2.8 2,-0.0 2,-0.4 -0.985 44.8-140.8-162.6 159.8 9.8 3.1 31.4 61 69 A V E -D 70 0A 24 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.999 22.4-169.9-125.5 118.3 12.6 1.0 30.0 62 70 A I E -D 69 0A 44 7,-2.9 7,-3.0 -2,-0.4 2,-0.6 -0.975 5.3-171.5-116.2 120.3 14.9 -0.7 32.6 63 71 A H E +D 68 0A 95 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.942 26.5 149.2-109.3 112.5 18.2 -2.4 31.5 64 72 A T E > +D 67 0A 55 3,-2.6 3,-1.8 -2,-0.6 -2,-0.1 -0.992 57.7 0.3-154.3 140.4 19.7 -4.3 34.4 65 73 A E T 3 S- 0 0 158 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.847 127.9 -60.8 54.0 37.3 21.9 -7.4 35.0 66 74 A N T 3 S+ 0 0 144 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.760 116.6 113.3 57.7 30.2 21.8 -7.7 31.2 67 75 A K E < - 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0 0 12 -4,-3.5 -3,-0.1 -7,-0.2 99,-0.1 0.111 34.2 -72.9 85.2 148.6 -20.6 -11.2 17.5 91 99 A I - 0 0 13 97,-0.5 5,-0.1 1,-0.1 100,-0.0 -0.682 63.8-103.5 -69.9 130.2 -19.2 -7.8 18.5 92 100 A P >> - 0 0 82 0, 0.0 4,-2.3 0, 0.0 3,-0.9 -0.256 26.4-119.7 -59.3 143.5 -21.9 -5.2 17.6 93 101 A L H 3> S+ 0 0 73 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.867 111.5 56.6 -54.8 -41.0 -21.1 -3.3 14.4 94 102 A P H 3> S+ 0 0 70 0, 0.0 4,-2.1 0, 0.0 188,-0.4 0.869 110.3 46.1 -63.0 -30.2 -21.0 0.1 16.1 95 103 A L H <> S+ 0 0 5 -3,-0.9 4,-2.8 2,-0.2 5,-0.2 0.893 110.7 51.5 -75.1 -41.5 -18.4 -1.2 18.4 96 104 A I H X S+ 0 0 6 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.935 112.1 48.4 -54.2 -47.3 -16.4 -2.8 15.6 97 105 A K H X S+ 0 0 13 -4,-2.9 4,-2.6 2,-0.2 -2,-0.2 0.924 111.0 49.3 -62.6 -45.0 -16.5 0.6 13.8 98 106 A S H X S+ 0 0 3 -4,-2.1 4,-2.5 -5,-0.2 5,-0.2 0.931 112.8 47.8 -57.6 -46.9 -15.4 2.5 16.9 99 107 A Y H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.936 112.3 48.1 -62.3 -47.0 -12.5 0.1 17.4 100 108 A L H X S+ 0 0 0 -4,-2.8 4,-2.5 -5,-0.2 -1,-0.2 0.925 112.0 50.3 -58.8 -44.3 -11.4 0.3 13.8 101 109 A F H X S+ 0 0 56 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.921 113.0 45.8 -58.7 -46.5 -11.6 4.1 13.9 102 110 A Q H X S+ 0 0 13 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.897 111.7 50.9 -64.5 -43.2 -9.5 4.3 17.1 103 111 A L H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.910 108.6 52.5 -64.5 -38.7 -6.9 1.8 15.8 104 112 A L H X S+ 0 0 0 -4,-2.5 4,-2.9 -5,-0.2 -1,-0.2 0.869 106.9 53.5 -62.0 -37.4 -6.6 3.8 12.5 105 113 A Q H X S+ 0 0 61 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.926 109.4 48.0 -62.5 -44.0 -6.0 6.9 14.7 106 114 A G H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.917 114.3 46.4 -62.6 -43.6 -3.2 5.1 16.5 107 115 A L H X S+ 0 0 0 -4,-2.6 4,-3.1 2,-0.2 5,-0.3 0.919 110.0 52.9 -62.4 -44.4 -1.7 4.0 13.2 108 116 A A H X S+ 0 0 6 -4,-2.9 4,-1.8 1,-0.2 -2,-0.2 0.917 111.0 48.4 -60.5 -39.2 -1.9 7.4 11.6 109 117 A F H X S+ 0 0 42 -4,-2.2 4,-0.9 2,-0.2 -2,-0.2 0.965 116.0 41.2 -63.9 -53.4 -0.1 8.9 14.6 110 118 A C H ><>S+ 0 0 0 -4,-2.3 5,-2.3 1,-0.2 3,-1.0 0.938 114.3 52.2 -64.2 -43.7 2.8 6.4 14.6 111 119 A H H ><5S+ 0 0 23 -4,-3.1 3,-1.9 1,-0.3 -1,-0.2 0.864 102.4 59.4 -59.3 -33.7 3.1 6.3 10.9 112 120 A S H 3<5S+ 0 0 67 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.751 107.6 47.7 -68.7 -23.3 3.3 10.2 10.9 113 121 A H T <<5S- 0 0 106 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.194 121.5-110.6 -97.1 9.1 6.4 9.7 13.0 114 122 A R T < 5S+ 0 0 153 -3,-1.9 2,-0.5 1,-0.2 -3,-0.2 0.773 74.0 135.9 69.4 27.9 7.8 7.0 10.7 115 123 A V < - 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