==== 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 4EK8 . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.N.KANG,J.A.STUCKEY . 280 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14337.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 63.9 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 . 38 13.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 27.1 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 3 1 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 . 0 1 1 0 1 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 1 A M > 0 0 48 0, 0.0 3,-2.8 0, 0.0 61,-0.0 0.000 360.0 360.0 360.0 -16.1 -13.1 -4.4 -39.1 2 2 A E T 3 + 0 0 148 1,-0.3 22,-0.0 3,-0.0 0, 0.0 0.725 360.0 63.0 -56.7 -20.8 -13.1 -4.2 -43.0 3 3 A N T 3 S+ 0 0 55 20,-0.1 21,-3.5 21,-0.1 22,-0.5 0.485 95.4 73.2 -81.3 -7.2 -10.5 -1.4 -42.5 4 4 A F E < -A 23 0A 26 -3,-2.8 2,-0.6 19,-0.2 19,-0.2 -0.955 60.6-162.2-120.8 127.6 -8.0 -3.8 -40.8 5 5 A Q E -A 22 0A 102 17,-2.8 17,-2.9 -2,-0.4 2,-0.1 -0.931 26.3-132.9-102.0 109.8 -5.9 -6.5 -42.5 6 6 A K E -A 21 0A 101 -2,-0.6 15,-0.3 15,-0.2 3,-0.1 -0.466 23.8-177.5 -66.7 135.8 -4.7 -9.0 -39.8 7 7 A V E - 0 0 57 13,-3.3 2,-0.3 1,-0.4 14,-0.2 0.838 58.4 -29.7 -97.9 -58.3 -1.0 -9.8 -40.1 8 8 A E E -A 20 0A 110 12,-1.2 12,-3.1 0, 0.0 2,-0.7 -0.983 58.6 -97.2-159.0 160.6 -0.4 -12.4 -37.3 9 9 A K E +A 19 0A 160 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.742 38.4 176.4 -79.7 113.3 -1.6 -13.6 -33.9 10 10 A I E - 0 0 72 8,-2.0 2,-0.3 -2,-0.7 9,-0.2 0.749 56.2 -24.3 -96.4 -19.3 0.9 -12.0 -31.5 11 11 A G E -A 18 0A 34 7,-2.0 7,-2.8 2,-0.0 2,-0.4 -0.989 46.1-117.1-175.5 172.9 -0.6 -13.2 -28.2 12 12 A E E -A 17 0A 126 -2,-0.3 5,-0.3 5,-0.3 -3,-0.0 -0.866 39.5-170.5-128.5 90.9 -3.5 -14.4 -26.1 13 13 A G - 0 0 32 3,-1.8 3,-0.4 -2,-0.4 111,-0.0 -0.113 38.1 -98.2 -75.1 176.1 -4.3 -11.9 -23.3 14 14 A T S S+ 0 0 57 1,-0.2 3,-0.1 3,-0.0 -1,-0.1 0.830 124.5 37.2 -64.0 -37.8 -6.6 -12.2 -20.3 15 15 A Y S S- 0 0 31 1,-0.3 2,-0.3 20,-0.0 -1,-0.2 0.403 131.4 -53.0 -99.8 0.7 -9.5 -10.3 -22.0 16 16 A G S S- 0 0 18 -3,-0.4 -3,-1.8 19,-0.2 -1,-0.3 -0.875 72.2 -43.9 149.8 177.9 -8.9 -11.8 -25.5 17 17 A V E -AB 12 34A 33 17,-0.6 17,-1.9 -5,-0.3 2,-0.5 -0.522 45.5-144.6 -79.3 137.4 -6.5 -12.5 -28.4 18 18 A V E -AB 11 33A 31 -7,-2.8 -8,-2.0 15,-0.2 -7,-2.0 -0.931 18.1-172.6-107.9 126.6 -4.1 -9.8 -29.6 19 19 A Y E -AB 9 32A 25 13,-2.9 13,-3.3 -2,-0.5 2,-0.4 -0.919 26.2-128.5-115.1 147.3 -3.3 -9.5 -33.4 20 20 A K E +AB 8 31A 43 -12,-3.1 -13,-3.3 -2,-0.3 -12,-1.2 -0.754 46.4 171.5 -85.7 134.5 -0.7 -7.5 -35.3 21 21 A A E -AB 6 30A 0 9,-2.8 9,-2.9 -2,-0.4 2,-0.5 -0.968 33.4-124.3-146.5 163.0 -2.8 -5.7 -38.0 22 22 A R E -AB 5 29A 100 -17,-2.9 -17,-2.8 -2,-0.3 2,-0.6 -0.951 18.5-137.2-113.5 126.8 -2.7 -3.1 -40.8 23 23 A N E > -A 4 0A 22 5,-3.7 4,-2.1 -2,-0.5 -19,-0.2 -0.734 11.8-158.0 -79.0 113.0 -5.1 -0.1 -40.9 24 24 A K T 4 S+ 0 0 132 -21,-3.5 -1,-0.1 -2,-0.6 -20,-0.1 0.756 87.8 51.5 -67.1 -24.7 -6.0 0.1 -44.6 25 25 A L T 4 S+ 0 0 136 -22,-0.5 -1,-0.2 1,-0.1 -21,-0.1 0.932 126.0 18.7 -77.3 -51.7 -7.1 3.8 -44.3 26 26 A T T 4 S- 0 0 93 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.554 96.1-122.4 -97.8 -14.3 -3.9 5.3 -42.6 27 27 A G < + 0 0 54 -4,-2.1 -3,-0.1 1,-0.3 2,-0.1 0.485 60.5 155.7 78.6 6.0 -1.4 2.6 -43.4 28 28 A E - 0 0 92 -5,-0.2 -5,-3.7 -6,-0.1 2,-0.5 -0.365 42.4-139.2 -69.3 139.4 -0.9 2.2 -39.6 29 29 A V E +B 22 0A 57 -7,-0.2 45,-0.7 -3,-0.1 2,-0.3 -0.894 37.1 170.3 -98.4 125.0 0.4 -1.0 -38.1 30 30 A V E -BC 21 73A 0 -9,-2.9 -9,-2.8 -2,-0.5 2,-0.6 -0.842 41.4-112.6-132.1 170.7 -1.5 -1.6 -34.9 31 31 A A E -BC 20 72A 12 41,-2.5 41,-3.1 -2,-0.3 2,-0.5 -0.960 35.9-160.4-104.9 116.7 -2.2 -4.2 -32.1 32 32 A L E -BC 19 71A 1 -13,-3.3 -13,-2.9 -2,-0.6 2,-0.5 -0.918 4.6-165.0-106.5 122.3 -5.8 -5.3 -32.5 33 33 A K E -BC 18 70A 2 37,-3.1 37,-2.6 -2,-0.5 2,-0.6 -0.942 7.0-155.9-111.3 123.3 -7.5 -7.0 -29.4 34 34 A K E BC 17 69A 58 -17,-1.9 -17,-0.6 -2,-0.5 35,-0.2 -0.862 360.0 360.0 -96.0 115.8 -10.8 -8.8 -29.9 35 35 A I 0 0 59 33,-3.2 33,-0.9 -2,-0.6 -19,-0.2 -0.733 360.0 360.0 -85.1 360.0 -12.7 -8.9 -26.5 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 0 120 0, 0.0 4,-1.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 117.8 -22.4 -4.3 -21.7 38 46 A S H > + 0 0 98 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.843 360.0 58.9 -60.2 -41.1 -22.9 -0.4 -21.7 39 47 A T H > S+ 0 0 115 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.865 105.4 51.7 -58.4 -38.4 -20.9 0.2 -18.5 40 48 A A H > S+ 0 0 1 -3,-0.4 4,-2.8 2,-0.2 5,-0.2 0.905 107.0 51.9 -65.2 -43.8 -17.9 -1.5 -20.3 41 49 A I H X S+ 0 0 47 -4,-1.4 4,-2.7 2,-0.2 -2,-0.2 0.938 112.7 45.4 -58.2 -49.7 -18.3 0.9 -23.4 42 50 A R H X S+ 0 0 198 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.917 115.8 45.3 -60.1 -48.2 -18.3 4.0 -21.1 43 51 A E H X S+ 0 0 29 -4,-2.3 4,-1.1 2,-0.2 -1,-0.2 0.898 114.4 48.0 -64.5 -43.1 -15.3 2.8 -19.0 44 52 A I H >X S+ 0 0 0 -4,-2.8 4,-0.9 1,-0.2 3,-0.9 0.933 108.8 54.8 -64.7 -43.1 -13.3 1.8 -22.1 45 53 A S H >< S+ 0 0 46 -4,-2.7 3,-0.7 1,-0.3 4,-0.3 0.852 103.6 56.2 -57.6 -36.3 -14.1 5.2 -23.8 46 54 A L H >< S+ 0 0 116 -4,-1.7 3,-1.3 1,-0.2 4,-0.4 0.831 99.9 59.7 -65.2 -32.5 -12.6 7.0 -20.7 47 55 A L H X< S+ 0 0 11 -4,-1.1 3,-1.1 -3,-0.9 11,-0.3 0.776 89.7 70.7 -69.2 -25.2 -9.3 5.0 -21.1 48 56 A K T << S+ 0 0 59 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.682 100.8 47.0 -60.2 -23.0 -8.9 6.6 -24.6 49 57 A E T < S+ 0 0 152 -3,-1.3 2,-1.7 -4,-0.3 -1,-0.2 0.564 86.2 92.9 -96.7 -10.6 -8.2 9.9 -22.9 50 58 A L < + 0 0 18 -3,-1.1 2,-0.5 -4,-0.4 8,-0.2 -0.589 61.2 167.6 -83.3 71.4 -5.7 8.5 -20.3 51 59 A N + 0 0 67 -2,-1.7 5,-0.1 6,-0.1 6,-0.1 -0.818 6.5 149.1 -99.3 128.0 -2.6 9.2 -22.5 52 60 A H > - 0 0 44 -2,-0.5 3,-2.2 3,-0.4 54,-0.0 -0.983 53.9-115.7-151.0 150.2 0.9 9.0 -21.2 53 61 A P T 3 S+ 0 0 88 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.711 118.7 48.8 -61.9 -21.0 4.3 8.1 -22.8 54 62 A N T 3 S+ 0 0 10 80,-0.1 81,-2.6 48,-0.1 2,-0.4 0.131 98.6 82.7-105.0 20.0 4.6 5.0 -20.6 55 63 A I B < S-e 135 0B 11 -3,-2.2 -3,-0.4 79,-0.3 81,-0.2 -0.992 88.7-116.0-123.3 125.5 1.0 3.9 -21.4 56 64 A V - 0 0 10 79,-2.7 2,-0.2 -2,-0.4 82,-0.2 -0.435 44.9-111.9 -59.2 121.7 0.3 1.9 -24.6 57 65 A K - 0 0 88 -2,-0.2 16,-2.4 -4,-0.1 2,-0.8 -0.444 17.6-142.5 -67.2 128.3 -2.0 4.3 -26.6 58 66 A L E -D 72 0A 12 -11,-0.3 14,-0.2 -2,-0.2 3,-0.1 -0.806 22.6-179.0 -85.1 105.4 -5.6 3.1 -27.0 59 67 A L E - 0 0 36 12,-2.5 2,-0.3 -2,-0.8 13,-0.2 0.902 56.9 -10.2 -78.1 -42.5 -6.3 4.4 -30.5 60 68 A D E -D 71 0A 86 11,-1.5 11,-2.8 2,-0.0 2,-0.5 -0.993 46.7-142.3-158.7 158.5 -9.9 3.3 -30.9 61 69 A V E -D 70 0A 25 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.996 22.0-169.2-124.1 117.9 -12.7 1.3 -29.5 62 70 A I E -D 69 0A 39 7,-2.9 7,-2.9 -2,-0.5 2,-0.7 -0.969 5.8-172.2-117.2 116.0 -14.9 -0.4 -32.1 63 71 A H E +D 68 0A 94 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.934 23.4 153.2-110.4 104.9 -18.2 -2.0 -30.9 64 72 A T E > -D 67 0A 61 3,-2.0 3,-1.5 -2,-0.7 -2,-0.1 -0.998 62.8 -6.3-138.2 133.8 -19.7 -4.0 -33.8 65 73 A E T 3 S- 0 0 183 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.866 125.3 -58.4 48.9 51.6 -22.1 -7.1 -33.9 66 74 A N T 3 S+ 0 0 161 1,-0.2 -1,-0.3 -3,-0.1 2,-0.2 0.194 117.3 115.7 67.3 -13.2 -21.9 -7.5 -30.0 67 75 A K E < - 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0 0 14 -4,-3.5 -3,-0.1 -7,-0.2 91,-0.1 0.189 32.8 -73.6 87.3 149.4 20.8 -10.8 -17.4 91 99 A I - 0 0 14 89,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.641 63.1-103.4 -70.7 129.4 19.2 -7.4 -18.2 92 100 A P >> - 0 0 82 0, 0.0 4,-2.1 0, 0.0 3,-1.0 -0.308 27.1-120.7 -57.5 138.1 21.9 -4.8 -17.4 93 101 A L H 3> S+ 0 0 72 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.863 111.3 56.6 -50.9 -42.2 21.1 -3.0 -14.1 94 102 A P H 3> S+ 0 0 67 0, 0.0 4,-2.3 0, 0.0 180,-0.4 0.874 110.5 46.0 -60.3 -32.1 21.0 0.6 -15.7 95 103 A L H <> S+ 0 0 5 -3,-1.0 4,-2.7 2,-0.2 -2,-0.2 0.887 111.0 50.8 -75.9 -39.7 18.3 -0.8 -18.1 96 104 A I H X S+ 0 0 5 -4,-2.1 4,-3.0 2,-0.2 5,-0.2 0.946 112.7 48.0 -57.3 -46.0 16.4 -2.5 -15.2 97 105 A K H X S+ 0 0 11 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.927 111.7 49.5 -62.8 -43.9 16.5 0.9 -13.4 98 106 A S H X S+ 0 0 4 -4,-2.3 4,-2.5 -5,-0.2 -1,-0.2 0.917 113.1 46.6 -60.5 -47.3 15.3 2.8 -16.5 99 107 A Y H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.933 113.2 48.2 -63.4 -43.5 12.4 0.4 -17.0 100 108 A L H X S+ 0 0 0 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.926 112.5 49.7 -62.2 -44.1 11.4 0.4 -13.3 101 109 A F H X S+ 0 0 55 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.921 112.8 46.1 -60.4 -46.5 11.6 4.3 -13.3 102 110 A Q H X S+ 0 0 13 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.892 112.0 50.6 -64.6 -41.8 9.4 4.6 -16.5 103 111 A L H X S+ 0 0 0 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.899 108.8 52.1 -64.4 -39.3 6.8 2.1 -15.2 104 112 A L H X S+ 0 0 0 -4,-2.5 4,-2.9 -5,-0.2 -1,-0.2 0.855 107.9 52.2 -62.8 -35.5 6.6 4.0 -11.9 105 113 A Q H X S+ 0 0 63 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.926 111.5 46.5 -64.1 -44.8 6.0 7.2 -14.0 106 114 A G H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.928 114.6 47.4 -59.0 -48.2 3.1 5.4 -15.9 107 115 A L H X S+ 0 0 0 -4,-2.9 4,-3.0 2,-0.2 5,-0.2 0.918 110.0 51.8 -60.5 -47.5 1.7 4.1 -12.6 108 116 A A H X S+ 0 0 21 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.895 111.6 49.3 -58.3 -40.8 1.9 7.6 -10.9 109 117 A F H X S+ 0 0 48 -4,-2.2 4,-0.8 2,-0.2 -2,-0.2 0.958 115.2 40.3 -63.9 -55.8 -0.0 9.0 -13.9 110 118 A C H ><>S+ 0 0 0 -4,-2.4 5,-2.3 1,-0.2 3,-1.3 0.935 115.3 52.2 -59.6 -47.9 -2.9 6.4 -14.0 111 119 A H H ><5S+ 0 0 27 -4,-3.0 3,-1.6 1,-0.3 -1,-0.2 0.844 103.1 58.3 -59.8 -33.4 -3.1 6.4 -10.1 112 120 A S H 3<5S+ 0 0 75 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.756 108.4 47.1 -66.2 -23.3 -3.4 10.2 -10.1 113 121 A H T <<5S- 0 0 85 -3,-1.3 -1,-0.3 -4,-0.8 -2,-0.2 0.203 121.7-112.0-100.0 13.3 -6.5 9.7 -12.3 114 122 A R T < 5S+ 0 0 186 -3,-1.6 2,-0.5 1,-0.2 -3,-0.2 0.756 73.0 139.7 60.6 31.9 -7.8 6.9 -9.9 115 123 A V < - 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