==== 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 13-JUN-12 4FKW . 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) . 14344.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 60.7 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 . 16 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 26.4 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+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 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 1 0 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 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 58 0, 0.0 3,-1.9 0, 0.0 65,-0.0 0.000 360.0 360.0 360.0 -14.7 -26.7 -20.2 -13.9 2 2 A E T 3 + 0 0 88 1,-0.3 22,-0.0 3,-0.1 0, 0.0 0.571 360.0 73.1 -66.0 -9.5 -26.7 -24.0 -13.3 3 3 A N T 3 S+ 0 0 101 20,-0.1 21,-3.0 21,-0.1 22,-0.5 0.443 90.5 71.9 -81.5 -5.5 -24.5 -24.0 -16.5 4 4 A F E < -A 23 0A 16 -3,-1.9 2,-0.6 19,-0.2 19,-0.2 -0.955 66.4-149.8-123.4 137.8 -21.6 -22.6 -14.3 5 5 A Q E -A 22 0A 93 17,-3.1 17,-2.6 -2,-0.4 2,-0.2 -0.908 24.3-134.8-100.8 115.0 -19.3 -24.1 -11.7 6 6 A K E +A 21 0A 93 -2,-0.6 15,-0.3 15,-0.2 3,-0.1 -0.519 24.8 178.2 -71.6 134.7 -18.2 -21.5 -9.1 7 7 A V E - 0 0 53 13,-3.3 2,-0.3 1,-0.4 14,-0.2 0.818 60.7 -30.0-102.2 -52.4 -14.4 -21.7 -8.4 8 8 A E E -A 20 0A 112 12,-1.2 12,-3.3 0, 0.0 -1,-0.4 -0.966 60.4 -97.7-166.4 153.6 -13.9 -18.8 -5.9 9 9 A K E +A 19 0A 111 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.571 33.7 177.0 -73.5 130.9 -15.2 -15.4 -4.9 10 10 A I E - 0 0 79 8,-3.0 2,-0.3 1,-0.4 9,-0.2 0.546 57.3 -21.2-114.8 -9.6 -13.0 -12.7 -6.5 11 11 A G E -A 18 0A 26 7,-1.5 7,-3.1 2,-0.0 2,-0.4 -0.951 42.1-130.3 174.9 164.2 -14.9 -9.5 -5.4 12 12 A E E +A 17 0A 139 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.999 34.1 173.2-131.7 123.3 -17.9 -7.6 -4.1 13 13 A G - 0 0 33 3,-3.3 -2,-0.0 -2,-0.4 128,-0.0 -0.498 48.2 -87.4-117.7-170.1 -19.0 -4.4 -5.9 14 14 A T S S+ 0 0 109 1,-0.2 3,-0.1 -2,-0.2 22,-0.1 0.934 126.4 39.3 -65.4 -48.7 -21.8 -1.9 -5.9 15 15 A Y S S- 0 0 25 1,-0.1 21,-3.4 20,-0.1 2,-0.3 0.631 125.8 -65.5 -79.7 -18.8 -23.9 -3.9 -8.4 16 16 A G E - B 0 35A 7 19,-0.3 -3,-3.3 2,-0.0 2,-0.4 -0.999 61.6 -42.3 165.0-165.5 -23.1 -7.4 -7.0 17 17 A V E -AB 12 34A 28 17,-1.4 17,-2.6 -2,-0.3 2,-0.5 -0.836 42.8-150.2-103.3 136.7 -20.8 -10.3 -6.2 18 18 A V E -AB 11 33A 28 -7,-3.1 -8,-3.0 -2,-0.4 -7,-1.5 -0.927 14.1-175.7-113.5 130.1 -18.2 -11.6 -8.7 19 19 A Y E -AB 9 32A 54 13,-2.9 13,-3.3 -2,-0.5 2,-0.4 -0.934 30.6-124.5-120.2 146.4 -17.0 -15.2 -8.9 20 20 A K E +AB 8 31A 38 -12,-3.3 -13,-3.3 -2,-0.4 -12,-1.2 -0.693 50.6 172.9 -79.0 128.6 -14.3 -17.0 -10.9 21 21 A A E -AB 6 30A 0 9,-2.8 9,-2.8 -2,-0.4 2,-0.4 -0.960 32.4-132.2-142.4 161.3 -16.4 -19.7 -12.6 22 22 A R E -AB 5 29A 106 -17,-2.6 -17,-3.1 -2,-0.3 2,-0.4 -0.969 22.8-126.9-117.4 131.9 -16.2 -22.5 -15.2 23 23 A N E > -A 4 0A 22 5,-3.0 4,-1.9 -2,-0.4 -19,-0.2 -0.650 15.9-150.8 -73.6 122.2 -18.7 -23.0 -18.0 24 24 A K T 4 S+ 0 0 141 -21,-3.0 -1,-0.1 -2,-0.4 -20,-0.1 0.773 92.9 43.3 -68.2 -25.1 -19.8 -26.7 -17.7 25 25 A L T 4 S+ 0 0 83 -22,-0.5 -1,-0.2 1,-0.1 -21,-0.1 0.888 128.6 22.0 -87.1 -46.3 -20.5 -26.9 -21.5 26 26 A T T 4 S- 0 0 97 2,-0.1 -2,-0.2 0, 0.0 3,-0.1 0.652 92.5-127.5 -98.7 -19.0 -17.5 -25.1 -23.1 27 27 A G < + 0 0 51 -4,-1.9 -3,-0.1 1,-0.3 2,-0.0 0.427 55.1 156.3 82.6 0.8 -14.9 -25.4 -20.2 28 28 A E - 0 0 85 -6,-0.1 -5,-3.0 1,-0.1 2,-0.5 -0.326 41.4-136.2 -61.3 136.9 -14.4 -21.6 -20.4 29 29 A V E +B 22 0A 59 -7,-0.2 49,-0.5 -3,-0.1 2,-0.3 -0.866 39.3 162.4 -96.0 126.0 -13.1 -19.8 -17.3 30 30 A V E -B 21 0A 0 -9,-2.8 -9,-2.8 -2,-0.5 2,-0.5 -0.856 45.2-109.5-135.7 172.9 -15.1 -16.6 -16.7 31 31 A A E -BC 20 76A 9 45,-2.2 45,-3.2 -2,-0.3 2,-0.6 -0.960 35.5-159.3-105.7 117.0 -16.0 -13.9 -14.2 32 32 A L E -BC 19 75A 1 -13,-3.3 -13,-2.9 -2,-0.5 2,-0.5 -0.925 3.8-163.2-105.8 121.8 -19.6 -14.4 -13.2 33 33 A K E -BC 18 74A 15 41,-3.0 41,-2.6 -2,-0.6 2,-0.7 -0.931 8.1-153.5-108.4 121.5 -21.3 -11.4 -11.6 34 34 A K E -BC 17 73A 102 -17,-2.6 -17,-1.4 -2,-0.5 2,-0.3 -0.838 24.2-133.8 -92.4 114.6 -24.6 -11.9 -9.7 35 35 A I E -B 16 0A 28 37,-2.8 2,-0.5 -2,-0.7 37,-0.4 -0.548 10.9-128.6 -77.6 129.9 -26.5 -8.6 -9.9 36 36 A R 0 0 73 -21,-3.4 -1,-0.1 -2,-0.3 35,-0.0 -0.660 360.0 360.0 -78.0 119.7 -28.1 -7.2 -6.7 37 37 A L 0 0 124 -2,-0.5 3,-0.1 3,-0.0 34,-0.0 -0.656 360.0 360.0-101.2 360.0 -31.8 -6.4 -7.3 38 ! 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 39 43 A G 0 0 84 0, 0.0 32,-0.1 0, 0.0 31,-0.0 0.000 360.0 360.0 360.0 151.4 -37.9 -8.7 -10.9 40 44 A V - 0 0 17 -3,-0.1 31,-0.1 1,-0.1 30,-0.0 -0.606 360.0-115.1 -75.4 126.4 -35.2 -7.0 -13.1 41 45 A P > - 0 0 72 0, 0.0 4,-1.5 0, 0.0 3,-0.2 -0.286 15.8-126.6 -61.5 147.4 -36.4 -3.5 -14.4 42 46 A S H > S+ 0 0 107 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.826 110.5 56.3 -62.9 -34.1 -36.9 -3.2 -18.2 43 47 A T H > S+ 0 0 112 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.852 104.7 52.7 -66.3 -37.9 -34.5 -0.1 -18.3 44 48 A A H > S+ 0 0 32 -3,-0.2 4,-2.4 2,-0.2 5,-0.2 0.923 107.8 51.1 -63.0 -44.9 -31.7 -2.2 -16.7 45 49 A I H X S+ 0 0 42 -4,-1.5 4,-2.0 1,-0.2 -2,-0.2 0.876 112.6 45.5 -60.8 -42.9 -32.1 -5.0 -19.4 46 50 A R H X S+ 0 0 58 -4,-1.8 4,-1.4 2,-0.2 -1,-0.2 0.923 113.2 48.8 -68.4 -45.9 -31.8 -2.4 -22.2 47 51 A E H X S+ 0 0 84 -4,-2.3 4,-1.3 1,-0.2 -2,-0.2 0.865 114.1 46.5 -61.4 -39.1 -28.8 -0.5 -20.7 48 52 A I H X S+ 0 0 7 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.868 106.6 58.2 -73.2 -34.3 -27.0 -3.8 -20.1 49 53 A S H < S+ 0 0 46 -4,-2.0 4,-0.5 1,-0.2 -1,-0.2 0.832 104.2 53.8 -62.1 -30.5 -27.9 -5.0 -23.7 50 54 A L H >< S+ 0 0 117 -4,-1.4 3,-1.3 1,-0.2 4,-0.5 0.895 101.9 57.4 -69.2 -41.5 -26.0 -1.8 -24.9 51 55 A L H >< S+ 0 0 20 -4,-1.3 3,-1.0 1,-0.3 11,-0.3 0.807 94.8 66.3 -57.8 -35.5 -22.8 -2.8 -22.9 52 56 A K T 3< S+ 0 0 89 -4,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.783 104.7 44.0 -55.9 -33.1 -22.7 -6.1 -24.8 53 57 A E T < S+ 0 0 152 -3,-1.3 2,-1.9 -4,-0.5 -1,-0.3 0.499 87.2 94.5 -90.6 -11.9 -21.9 -4.1 -28.0 54 58 A L < + 0 0 15 -3,-1.0 2,-0.4 -4,-0.5 8,-0.1 -0.569 60.2 165.5 -84.3 75.0 -19.3 -1.8 -26.3 55 59 A N + 0 0 74 -2,-1.9 5,-0.1 6,-0.1 6,-0.1 -0.844 5.7 143.5-104.1 129.4 -16.3 -4.0 -27.4 56 60 A H > - 0 0 44 -2,-0.4 3,-2.0 3,-0.4 54,-0.0 -0.965 57.3-111.3-156.5 150.0 -12.7 -2.8 -27.2 57 61 A P T 3 S+ 0 0 93 0, 0.0 4,-0.1 0, 0.0 80,-0.1 0.703 119.3 48.4 -58.6 -23.3 -9.3 -4.4 -26.3 58 62 A N T 3 S+ 0 0 10 80,-0.1 81,-3.0 48,-0.1 2,-0.4 0.161 98.1 80.1-106.3 20.9 -9.1 -2.3 -23.1 59 63 A I B < S-e 139 0B 11 -3,-2.0 -3,-0.4 79,-0.3 81,-0.2 -0.995 90.1-112.0-121.9 126.9 -12.6 -3.0 -21.9 60 64 A V - 0 0 10 79,-2.9 2,-0.3 -2,-0.4 -2,-0.1 -0.359 43.9-112.4 -54.9 124.8 -13.4 -6.4 -20.1 61 65 A K - 0 0 92 -4,-0.1 16,-2.7 1,-0.1 2,-0.8 -0.494 16.5-145.1 -70.6 129.0 -15.6 -8.3 -22.5 62 66 A L E -D 76 0A 7 -2,-0.3 14,-0.3 -11,-0.3 3,-0.1 -0.860 22.4-179.2 -88.7 104.9 -19.2 -8.9 -21.4 63 67 A L E - 0 0 39 12,-2.4 2,-0.3 -2,-0.8 13,-0.2 0.921 57.8 -0.3 -77.0 -48.3 -19.7 -12.4 -22.9 64 68 A D E -D 75 0A 81 11,-1.6 11,-3.0 2,-0.0 2,-0.5 -0.993 52.0-144.7-148.2 149.2 -23.3 -13.1 -22.0 65 69 A V E -D 74 0A 36 -2,-0.3 2,-0.7 9,-0.2 9,-0.2 -0.980 20.0-161.3-114.0 117.5 -26.3 -11.5 -20.2 66 70 A I E +D 73 0A 31 7,-3.1 7,-2.4 -2,-0.5 2,-0.7 -0.905 17.3 169.8-110.4 104.6 -28.4 -14.1 -18.3 67 71 A H E +D 72 0A 83 -2,-0.7 2,-0.3 5,-0.2 5,-0.2 -0.857 28.7 135.3-113.2 85.4 -31.9 -12.9 -17.4 68 72 A T E > +D 71 0A 76 3,-1.1 3,-2.1 -2,-0.7 -2,-0.1 -0.970 61.3 12.5-134.7 149.7 -33.6 -16.1 -16.2 69 73 A E T 3 S- 0 0 161 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.792 127.8 -66.3 52.3 34.8 -35.9 -16.9 -13.2 70 74 A N T 3 S+ 0 0 112 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.687 114.1 115.3 58.1 29.0 -36.2 -13.1 -12.7 71 75 A K E < - D 0 68A 89 -3,-2.1 -3,-1.1 -32,-0.1 2,-0.4 -0.816 57.9-139.2-120.6 156.1 -32.5 -13.0 -11.8 72 76 A L E + D 0 67A 6 -37,-0.4 -37,-2.8 -2,-0.3 2,-0.4 -0.975 20.3 173.9-127.1 122.4 -29.6 -11.2 -13.6 73 77 A Y E -CD 34 66A 16 -7,-2.4 -7,-3.1 -2,-0.4 2,-0.5 -0.980 16.5-153.2-122.9 136.8 -26.1 -12.6 -14.1 74 78 A L E -CD 33 65A 7 -41,-2.6 -41,-3.0 -2,-0.4 2,-0.7 -0.934 7.3-153.5-111.5 129.1 -23.4 -11.0 -16.2 75 79 A V E +CD 32 64A 1 -11,-3.0 -12,-2.4 -2,-0.5 -11,-1.6 -0.935 23.7 179.9-103.6 113.1 -20.8 -13.4 -17.7 76 80 A F E -CD 31 62A 27 -45,-3.2 -45,-2.2 -2,-0.7 -14,-0.2 -0.691 35.5 -92.9-111.5 164.3 -17.5 -11.6 -18.3 77 81 A E - 0 0 47 -16,-2.7 2,-0.4 -2,-0.2 -47,-0.2 -0.394 47.4-125.9 -61.5 144.7 -14.0 -12.3 -19.6 78 82 A F - 0 0 38 -49,-0.5 2,-0.3 -48,-0.1 -49,-0.1 -0.877 25.4-175.0-104.4 136.2 -11.7 -13.4 -16.8 79 83 A L - 0 0 14 -2,-0.4 53,-0.1 53,-0.1 3,-0.0 -0.927 26.1-131.2-123.4 146.6 -8.2 -11.7 -16.0 80 84 A H S S+ 0 0 103 51,-0.3 2,-0.3 -2,-0.3 52,-0.1 0.614 78.1 22.1 -81.5 -12.4 -5.9 -13.0 -13.3 81 85 A Q E -F 131 0B 12 50,-1.1 50,-2.7 201,-0.1 2,-0.2 -0.994 61.6-136.5-153.5 151.8 -5.0 -9.8 -11.3 82 86 A D E > -F 130 0B 40 -2,-0.3 4,-2.0 48,-0.2 48,-0.2 -0.669 32.3-112.8-104.2 164.4 -6.2 -6.3 -10.6 83 87 A L H > S+ 0 0 0 46,-2.5 4,-3.1 43,-1.2 5,-0.2 0.821 114.4 62.5 -67.1 -28.0 -4.1 -3.2 -10.5 84 88 A K H > S+ 0 0 85 42,-0.9 4,-2.3 45,-0.3 -1,-0.2 0.959 108.0 41.4 -60.2 -50.3 -4.6 -2.9 -6.7 85 89 A K H > S+ 0 0 114 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.908 115.6 51.2 -64.4 -40.3 -2.9 -6.3 -6.1 86 90 A F H X S+ 0 0 8 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.912 110.2 48.8 -63.6 -42.3 -0.2 -5.4 -8.7 87 91 A M H < S+ 0 0 20 -4,-3.1 4,-0.2 2,-0.2 -1,-0.2 0.893 112.4 49.0 -64.5 -38.4 0.5 -2.0 -7.0 88 92 A D H >< S+ 0 0 100 -4,-2.3 3,-1.0 1,-0.2 -2,-0.2 0.906 112.1 48.1 -65.2 -42.1 0.7 -3.7 -3.6 89 93 A A H 3< S+ 0 0 80 -4,-2.5 3,-0.3 1,-0.2 -1,-0.2 0.752 115.2 45.7 -68.9 -26.0 3.1 -6.4 -5.0 90 94 A S T 3X S+ 0 0 15 -4,-1.6 4,-3.5 -5,-0.2 3,-0.5 0.279 82.2 106.1 -98.2 6.7 5.3 -3.6 -6.6 91 95 A A T <4 S+ 0 0 48 -3,-1.0 -1,-0.2 1,-0.2 -2,-0.1 0.743 75.0 52.7 -60.6 -34.1 5.3 -1.3 -3.5 92 96 A L T 4 S+ 0 0 167 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.842 129.1 16.3 -74.0 -32.6 9.0 -2.0 -2.5 93 97 A T T 4 S- 0 0 119 -3,-0.5 -2,-0.2 3,-0.0 -1,-0.1 0.670 104.6-124.0-110.5 -29.4 10.5 -1.2 -6.0 94 98 A G < - 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