==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 28-MAR-11 3RAI . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BETZI,R.ALAM,H.HAN,A.BECKER,E.SCHONBRUNN . 294 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15010.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 63.6 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 . 40 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 . 23 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 25.9 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 . 1 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 86 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 138.5 -79.0 -58.2 -12.5 2 2 A E - 0 0 173 1,-0.2 3,-0.0 3,-0.0 0, 0.0 0.835 360.0 -3.9 -61.5 -34.9 -81.0 -59.5 -15.4 3 3 A N S S+ 0 0 72 21,-0.0 21,-2.7 22,-0.0 22,-0.4 0.287 116.9 95.9-139.5 3.2 -77.9 -59.9 -17.6 4 4 A F E -A 23 0A 25 19,-0.2 2,-0.6 20,-0.1 19,-0.2 -0.821 54.2-154.5-108.2 142.6 -75.2 -58.5 -15.3 5 5 A Q E -A 22 0A 113 17,-2.9 17,-2.7 -2,-0.4 2,-0.1 -0.947 26.4-129.7-111.4 109.9 -72.8 -60.2 -13.0 6 6 A K E -A 21 0A 87 -2,-0.6 15,-0.3 15,-0.2 3,-0.1 -0.398 25.9-179.7 -62.4 129.6 -71.7 -57.9 -10.2 7 7 A V E - 0 0 59 13,-3.1 2,-0.3 1,-0.4 14,-0.2 0.832 61.6 -39.4 -95.4 -45.7 -67.9 -57.9 -9.8 8 8 A E E -A 20 0A 114 12,-1.6 12,-3.2 3,-0.0 2,-0.6 -0.957 61.0 -88.1-175.1 160.6 -67.6 -55.5 -6.9 9 9 A K E -A 19 0A 117 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.711 27.7-170.4 -83.4 120.1 -69.0 -52.3 -5.4 10 10 A I E - 0 0 83 8,-2.1 2,-0.3 -2,-0.6 9,-0.2 0.810 55.4 -88.6 -78.0 -30.9 -67.2 -49.3 -6.8 11 11 A G E -A 18 0A 26 7,-1.7 7,-3.0 -3,-0.1 2,-0.8 -0.946 45.3 -58.0 152.1-172.6 -68.9 -47.0 -4.2 12 12 A E E -A 17 0A 82 -2,-0.3 5,-0.3 5,-0.2 145,-0.1 -0.816 56.7-164.5-109.3 90.3 -71.9 -44.8 -3.4 13 13 A G - 0 0 22 3,-1.6 3,-0.2 -2,-0.8 -2,-0.0 0.142 37.4 -90.6 -63.3-177.0 -72.0 -42.2 -6.1 14 14 A T S S+ 0 0 24 1,-0.2 140,-0.1 142,-0.1 3,-0.1 0.795 127.9 34.5 -68.8 -28.8 -73.9 -38.9 -6.1 15 15 A Y S S- 0 0 36 1,-0.3 21,-2.5 21,-0.1 2,-0.3 0.454 129.2 -65.2-105.3 -2.7 -77.0 -40.5 -7.7 16 16 A G S S- 0 0 5 19,-0.2 -3,-1.6 -3,-0.2 -1,-0.3 -0.954 78.0 -19.7 150.4-170.2 -76.7 -44.0 -6.1 17 17 A V E -A 12 0A 21 -2,-0.3 17,-2.8 -5,-0.3 2,-0.4 -0.452 51.3-156.5 -72.1 141.0 -74.7 -47.2 -5.8 18 18 A V E -AB 11 33A 16 -7,-3.0 -8,-2.1 15,-0.2 -7,-1.7 -0.983 10.2-173.6-124.1 130.6 -72.2 -48.0 -8.5 19 19 A Y E -AB 9 32A 39 13,-2.7 13,-3.3 -2,-0.4 2,-0.5 -0.905 28.0-128.4-121.6 147.6 -70.9 -51.5 -9.2 20 20 A K E +AB 8 31A 40 -12,-3.2 -13,-3.1 -2,-0.3 -12,-1.6 -0.834 47.5 177.0 -88.2 130.2 -68.2 -52.8 -11.5 21 21 A A E -AB 6 30A 0 9,-3.0 9,-3.1 -2,-0.5 2,-0.5 -0.961 30.2-133.5-139.7 157.2 -70.2 -55.5 -13.4 22 22 A R E -AB 5 29A 104 -17,-2.7 -17,-2.9 -2,-0.3 2,-0.7 -0.934 21.5-128.9-113.2 133.0 -69.8 -58.0 -16.2 23 23 A N E > -A 4 0A 27 5,-3.2 4,-2.9 -2,-0.5 -19,-0.2 -0.703 18.7-149.3 -76.8 113.8 -72.3 -58.4 -19.1 24 24 A K T 4 S+ 0 0 136 -21,-2.7 -1,-0.2 -2,-0.7 -20,-0.1 0.719 92.5 41.0 -59.8 -22.0 -72.8 -62.1 -19.0 25 25 A L T 4 S+ 0 0 144 -22,-0.4 -1,-0.2 3,-0.1 -21,-0.1 0.835 125.6 29.5 -95.2 -39.6 -73.5 -62.2 -22.7 26 26 A T T 4 S- 0 0 95 2,-0.1 -2,-0.2 0, 0.0 3,-0.1 0.754 92.9-133.3 -91.3 -26.9 -70.9 -59.9 -24.1 27 27 A G < + 0 0 38 -4,-2.9 -3,-0.1 1,-0.3 2,-0.1 0.393 55.1 150.3 86.4 -2.5 -68.3 -60.5 -21.4 28 28 A E - 0 0 85 -5,-0.2 -5,-3.2 -6,-0.1 2,-0.5 -0.376 43.3-138.8 -67.0 137.3 -67.9 -56.7 -21.3 29 29 A V E +B 22 0A 47 -7,-0.2 50,-0.7 -3,-0.1 2,-0.3 -0.870 35.8 162.5 -99.6 129.6 -66.9 -55.2 -18.0 30 30 A V E -BC 21 78A 0 -9,-3.1 -9,-3.0 -2,-0.5 2,-0.5 -0.828 43.0-106.9-139.9 173.4 -68.8 -52.0 -17.2 31 31 A A E -BC 20 77A 10 46,-2.6 46,-2.9 -2,-0.3 2,-0.6 -0.951 33.2-159.2-107.4 126.0 -69.8 -49.6 -14.4 32 32 A L E -BC 19 76A 2 -13,-3.3 -13,-2.7 -2,-0.5 2,-0.5 -0.934 3.4-164.0-111.7 118.5 -73.4 -49.9 -13.5 33 33 A K E -BC 18 75A 27 42,-3.0 42,-2.5 -2,-0.6 2,-0.6 -0.903 8.1-152.1-103.8 124.3 -75.0 -47.0 -11.7 34 34 A K E - C 0 74A 42 -17,-2.8 2,-0.4 -2,-0.5 -17,-0.2 -0.858 21.1-140.4 -93.2 121.3 -78.3 -47.7 -9.9 35 35 A I E C 0 73A 26 38,-3.3 38,-0.6 -2,-0.6 -19,-0.2 -0.721 360.0 360.0 -91.0 132.0 -80.2 -44.4 -9.9 36 36 A R 0 0 141 -21,-2.5 -1,-0.2 -2,-0.4 -20,-0.1 0.984 360.0 360.0 -76.8 360.0 -82.2 -43.3 -6.8 37 ! 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 38 41 A T 0 0 130 0, 0.0 2,-0.1 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 -56.6 -87.5 -42.0 -5.4 39 42 A E + 0 0 186 33,-0.0 33,-0.1 0, 0.0 32,-0.0 -0.597 360.0 14.4-146.5 79.4 -90.9 -43.3 -6.6 40 43 A G S S- 0 0 51 31,-0.3 31,-0.0 -2,-0.1 32,-0.0 -0.142 78.6-126.9 156.4 -55.1 -91.6 -42.9 -10.3 41 44 A V - 0 0 33 -5,-0.1 5,-0.1 32,-0.0 30,-0.0 0.960 34.3-109.7 73.2 87.3 -88.6 -41.9 -12.5 42 45 A P > - 0 0 84 0, 0.0 4,-1.6 0, 0.0 3,-0.2 -0.124 13.5-141.7 -47.8 132.0 -89.5 -38.8 -14.5 43 46 A S H > S+ 0 0 60 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.760 102.9 60.9 -68.6 -25.1 -90.0 -39.3 -18.2 44 47 A T H > S+ 0 0 85 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.886 103.5 51.3 -68.0 -36.8 -88.2 -36.0 -18.8 45 48 A A H > S+ 0 0 5 -3,-0.2 4,-3.1 2,-0.2 5,-0.3 0.928 108.8 49.1 -65.3 -46.4 -85.2 -37.5 -17.2 46 49 A I H X S+ 0 0 37 -4,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.893 112.0 48.6 -63.0 -38.8 -85.2 -40.6 -19.3 47 50 A R H X S+ 0 0 141 -4,-2.0 4,-1.2 2,-0.2 -1,-0.2 0.944 114.6 45.9 -65.7 -46.0 -85.5 -38.6 -22.5 48 51 A E H X S+ 0 0 48 -4,-2.3 4,-0.9 2,-0.2 3,-0.5 0.930 115.0 45.8 -61.1 -49.1 -82.7 -36.3 -21.5 49 52 A I H >X S+ 0 0 0 -4,-3.1 3,-1.3 1,-0.2 4,-0.6 0.932 107.1 58.8 -60.8 -46.8 -80.4 -39.1 -20.4 50 53 A S H >< S+ 0 0 46 -4,-2.6 3,-0.8 1,-0.3 4,-0.2 0.804 99.8 59.0 -53.3 -31.0 -81.2 -41.1 -23.5 51 54 A L H >< S+ 0 0 121 -4,-1.2 3,-1.6 -3,-0.5 -1,-0.3 0.836 94.9 63.3 -68.7 -32.3 -79.8 -38.2 -25.5 52 55 A L H X< S+ 0 0 22 -3,-1.3 3,-1.4 -4,-0.9 11,-0.4 0.679 83.6 76.5 -66.9 -17.5 -76.4 -38.5 -23.8 53 56 A K T << S+ 0 0 55 -3,-0.8 -1,-0.3 -4,-0.6 -2,-0.2 0.765 94.4 52.9 -63.2 -23.3 -76.0 -41.9 -25.3 54 57 A E T < S+ 0 0 124 -3,-1.6 2,-1.6 -4,-0.2 -1,-0.3 0.533 82.2 96.9 -88.7 -8.5 -75.2 -40.0 -28.5 55 58 A L < + 0 0 18 -3,-1.4 2,-0.5 -4,-0.2 8,-0.2 -0.586 54.9 166.5 -85.5 79.2 -72.5 -37.8 -26.9 56 59 A N + 0 0 81 -2,-1.6 5,-0.1 6,-0.1 -3,-0.0 -0.846 5.6 141.8-105.4 125.8 -69.4 -39.8 -27.9 57 60 A H > - 0 0 41 -2,-0.5 3,-2.0 3,-0.4 5,-0.1 -0.982 57.1-112.2-155.1 147.7 -65.8 -38.5 -27.6 58 61 A P T 3 S+ 0 0 90 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.741 117.6 46.8 -58.0 -22.6 -62.5 -40.0 -26.7 59 62 A N T 3 S+ 0 0 9 80,-0.1 81,-2.8 48,-0.1 2,-0.4 0.140 98.5 81.6-107.2 20.1 -62.3 -37.9 -23.5 60 63 A I B < S-e 140 0B 9 -3,-2.0 -3,-0.4 79,-0.3 2,-0.3 -0.994 86.0-115.9-124.2 127.6 -65.9 -38.5 -22.3 61 64 A V - 0 0 8 79,-2.8 81,-0.2 -2,-0.4 82,-0.2 -0.459 42.3-116.4 -62.1 120.1 -66.9 -41.7 -20.4 62 65 A K - 0 0 97 -2,-0.3 16,-2.3 1,-0.1 2,-0.9 -0.354 12.9-142.0 -67.4 131.1 -69.3 -43.5 -22.8 63 66 A L E -D 77 0A 9 -11,-0.4 14,-0.2 14,-0.2 3,-0.1 -0.837 23.0-179.0 -89.9 108.0 -72.9 -44.0 -21.6 64 67 A L E - 0 0 29 12,-2.3 2,-0.3 -2,-0.9 13,-0.2 0.889 57.4 -3.8 -78.1 -42.4 -73.6 -47.4 -23.0 65 68 A D E -D 76 0A 85 11,-1.6 11,-3.0 2,-0.0 2,-0.6 -0.999 45.0-148.4-156.4 152.4 -77.1 -47.8 -22.0 66 69 A V E -D 75 0A 25 -2,-0.3 2,-0.7 9,-0.2 9,-0.2 -0.984 26.1-163.1-119.5 111.6 -80.0 -46.3 -20.0 67 70 A I E +D 74 0A 42 7,-2.9 7,-2.4 -2,-0.6 2,-0.7 -0.886 14.4 176.8-107.4 113.5 -82.1 -49.1 -18.6 68 71 A H E +D 73 0A 85 -2,-0.7 2,-0.3 5,-0.2 5,-0.2 -0.887 29.7 132.8-114.8 93.8 -85.5 -48.3 -17.4 69 72 A T E > +D 72 0A 81 3,-1.4 3,-3.2 -2,-0.7 -2,-0.0 -0.948 62.2 19.6-139.6 159.3 -87.1 -51.5 -16.2 70 73 A E T 3 S- 0 0 154 1,-0.3 3,-0.1 -2,-0.3 -1,-0.1 0.811 129.4 -70.8 48.6 29.2 -89.1 -52.6 -13.2 71 74 A N T 3 S+ 0 0 113 1,-0.2 -31,-0.3 -3,-0.1 2,-0.3 0.810 111.7 120.2 56.9 32.6 -89.6 -48.9 -12.9 72 75 A K E < - D 0 69A 105 -3,-3.2 -3,-1.4 -33,-0.1 2,-0.5 -0.872 57.8-134.7-122.6 155.9 -86.0 -48.6 -11.9 73 76 A L E +CD 35 68A 4 -38,-0.6 -38,-3.3 -2,-0.3 2,-0.4 -0.954 22.0 176.0-120.0 122.2 -83.2 -46.6 -13.6 74 77 A Y E -CD 34 67A 54 -7,-2.4 -7,-2.9 -2,-0.5 2,-0.5 -0.956 15.6-153.5-123.0 140.5 -79.7 -48.0 -14.3 75 78 A L E -CD 33 66A 0 -42,-2.5 -42,-3.0 -2,-0.4 2,-0.6 -0.958 7.1-156.6-114.4 126.4 -76.9 -46.3 -16.2 76 79 A V E +CD 32 65A 4 -11,-3.0 -12,-2.3 -2,-0.5 -11,-1.6 -0.935 18.7 179.4-107.2 118.7 -74.4 -48.5 -17.9 77 80 A F E -CD 31 63A 8 -46,-2.9 -46,-2.6 -2,-0.6 -14,-0.2 -0.838 36.7 -96.8-117.1 154.2 -71.0 -46.7 -18.5 78 81 A E E -C 30 0A 46 -16,-2.3 2,-0.4 -2,-0.3 -48,-0.2 -0.375 50.2-117.4 -62.9 147.7 -67.7 -47.8 -20.0 79 82 A F - 0 0 44 -50,-0.7 2,-0.4 -58,-0.1 -1,-0.1 -0.757 30.9-178.4 -96.9 136.1 -65.4 -48.9 -17.2 80 83 A L - 0 0 17 -2,-0.4 53,-0.1 53,-0.1 52,-0.0 -0.973 26.5-131.9-128.0 144.6 -62.0 -47.2 -16.3 81 84 A H S S+ 0 0 108 -2,-0.4 2,-0.3 51,-0.2 52,-0.1 0.658 77.3 19.7 -73.8 -22.6 -59.8 -48.5 -13.5 82 85 A Q E -F 132 0B 16 50,-1.2 50,-2.6 4,-0.0 2,-0.3 -0.984 61.9-137.3-148.0 157.3 -58.9 -45.4 -11.5 83 86 A D E > -F 131 0B 47 -2,-0.3 4,-1.9 48,-0.2 48,-0.2 -0.741 30.9-112.0-110.6 164.2 -60.0 -41.9 -10.9 84 87 A L H > S+ 0 0 0 46,-2.7 4,-2.7 43,-1.1 44,-0.2 0.784 112.7 61.2 -68.1 -28.4 -57.9 -38.8 -10.6 85 88 A K H > S+ 0 0 101 42,-0.8 4,-2.1 45,-0.3 -1,-0.2 0.968 109.1 42.4 -62.9 -48.5 -58.6 -38.3 -6.9 86 89 A K H > S+ 0 0 126 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.908 114.4 52.2 -63.2 -39.5 -57.0 -41.7 -6.1 87 90 A F H X S+ 0 0 8 -4,-1.9 4,-1.5 1,-0.2 -1,-0.2 0.910 109.2 49.2 -63.7 -42.3 -54.1 -41.0 -8.6 88 91 A M H < S+ 0 0 18 -4,-2.7 -1,-0.2 2,-0.2 4,-0.2 0.907 111.2 49.3 -64.7 -39.1 -53.4 -37.6 -7.1 89 92 A D H >< S+ 0 0 98 -4,-2.1 3,-1.3 1,-0.2 4,-0.3 0.930 112.0 48.9 -64.1 -43.6 -53.3 -39.2 -3.6 90 93 A A H 3< S+ 0 0 74 -4,-2.6 3,-0.3 1,-0.3 -1,-0.2 0.745 114.3 45.9 -65.5 -25.4 -51.0 -41.9 -4.9 91 94 A S T 3X S+ 0 0 16 -4,-1.5 4,-3.4 -5,-0.2 3,-0.3 0.287 81.6 108.6-100.1 7.4 -48.8 -39.2 -6.5 92 95 A A T <4 S+ 0 0 47 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.1 0.792 73.4 53.0 -53.7 -38.9 -48.8 -37.0 -3.4 93 96 A L T 4 S+ 0 0 167 -3,-0.3 -1,-0.2 -4,-0.3 -2,-0.1 0.893 129.0 13.8 -66.6 -45.1 -45.1 -37.7 -2.4 94 97 A T T 4 S- 0 0 115 -3,-0.3 -2,-0.2 1,-0.0 -1,-0.1 0.622 104.4-126.5-107.2 -21.9 -43.5 -36.8 -5.7 95 98 A G < - 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