==== 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 02-MAR-11 3QXO . 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) . 15114.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 177 60.2 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 . 37 12.6 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 . 19 6.5 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 . 73 24.8 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 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 3 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 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 0 124 0, 0.0 3,-2.7 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 157.5 -52.9 -58.7 -12.2 2 2 A E T 3 + 0 0 139 1,-0.3 22,-0.1 3,-0.1 0, 0.0 0.537 360.0 70.1 -56.1 -10.4 -52.3 -62.0 -14.1 3 3 A N T 3 S+ 0 0 107 20,-0.1 21,-2.1 21,-0.1 22,-0.4 0.617 109.1 31.5 -83.1 -12.0 -51.0 -60.1 -17.1 4 4 A F < - 0 0 24 -3,-2.7 2,-0.2 19,-0.2 19,-0.2 -0.372 68.6-133.0-124.5-158.4 -47.9 -59.3 -15.1 5 5 A Q - 0 0 109 -2,-0.1 17,-1.4 15,-0.0 2,-0.3 -0.627 26.3-131.1-167.7 96.9 -45.6 -60.4 -12.3 6 6 A K E +A 21 0A 125 15,-0.2 15,-0.3 1,-0.2 3,-0.1 -0.390 26.1 179.2 -57.7 114.8 -44.7 -57.9 -9.6 7 7 A V E - 0 0 57 13,-2.9 2,-0.3 1,-0.4 -1,-0.2 0.954 62.6 -25.5 -81.0 -60.7 -40.9 -58.1 -9.3 8 8 A E E -A 20 0A 127 12,-0.9 12,-2.5 3,-0.0 2,-1.0 -0.904 64.4 -99.4-145.7 171.1 -40.4 -55.5 -6.6 9 9 A K E -A 19 0A 114 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.858 30.1-164.5 -96.9 100.8 -42.1 -52.4 -5.2 10 10 A I E - 0 0 85 -2,-1.0 2,-0.3 8,-0.6 9,-0.2 0.860 53.1 -93.2 -54.7 -33.8 -40.1 -49.7 -6.9 11 11 A G E -A 18 0A 24 7,-1.9 7,-2.1 -3,-0.1 2,-0.4 -0.998 42.8 -61.0 158.0-153.1 -41.6 -47.3 -4.4 12 12 A E E -A 17 0A 101 -2,-0.3 5,-0.2 5,-0.3 2,-0.1 -0.963 45.4-173.6-139.8 117.9 -44.4 -44.9 -3.7 13 13 A G - 0 0 14 3,-2.9 143,-0.2 -2,-0.4 -2,-0.0 -0.343 44.9 -86.6-103.2-175.2 -45.1 -41.8 -5.7 14 14 A T S S+ 0 0 14 1,-0.2 140,-0.1 141,-0.2 3,-0.1 0.576 128.5 37.0 -67.2 -10.1 -47.4 -38.7 -5.6 15 15 A Y S S- 0 0 21 1,-0.4 21,-2.7 21,-0.1 2,-0.3 0.689 126.7 -62.0-112.2 -31.6 -50.0 -40.7 -7.4 16 16 A G S S- 0 0 4 19,-0.2 -3,-2.9 20,-0.1 -1,-0.4 -0.983 71.3 -38.8 169.2-172.4 -49.7 -44.2 -6.0 17 17 A V E -A 12 0A 18 -2,-0.3 17,-2.4 17,-0.3 2,-0.4 -0.499 48.8-150.0 -78.5 147.4 -47.4 -47.2 -5.6 18 18 A V E -AB 11 33A 25 -7,-2.1 -7,-1.9 15,-0.2 -8,-0.6 -0.962 11.4-168.2-120.3 134.8 -45.1 -48.2 -8.4 19 19 A Y E -AB 9 32A 38 13,-2.6 13,-3.1 -2,-0.4 2,-0.5 -0.882 24.2-128.7-120.4 150.5 -44.0 -51.7 -9.1 20 20 A K E +AB 8 31A 41 -12,-2.5 -13,-2.9 -2,-0.3 -12,-0.9 -0.841 46.1 175.2 -90.6 136.0 -41.3 -53.2 -11.3 21 21 A A E -AB 6 30A 0 9,-2.7 9,-3.2 -2,-0.5 2,-0.5 -0.985 30.7-134.4-146.5 156.1 -43.2 -55.9 -13.3 22 22 A R E - B 0 29A 89 -17,-1.4 2,-0.4 -2,-0.3 7,-0.2 -0.948 24.0-125.5-115.2 129.8 -42.7 -58.4 -16.1 23 23 A N > - 0 0 32 5,-3.4 4,-2.3 -2,-0.5 -19,-0.2 -0.581 18.3-145.8 -69.6 121.0 -45.3 -58.9 -18.9 24 24 A K T 4 S+ 0 0 132 -21,-2.1 -1,-0.2 -2,-0.4 -20,-0.1 0.788 93.8 35.8 -61.9 -28.0 -46.1 -62.6 -18.8 25 25 A L T 4 S+ 0 0 171 -22,-0.4 -1,-0.2 1,-0.1 -21,-0.1 0.821 127.6 31.7 -94.7 -37.9 -46.6 -62.8 -22.6 26 26 A T T 4 S- 0 0 93 2,-0.1 -2,-0.2 0, 0.0 3,-0.1 0.688 92.0-134.3 -93.4 -21.6 -44.0 -60.4 -23.9 27 27 A G < + 0 0 41 -4,-2.3 -3,-0.1 1,-0.3 2,-0.1 0.439 52.7 153.9 79.9 -1.0 -41.4 -60.9 -21.2 28 28 A E - 0 0 86 -6,-0.1 -5,-3.4 -5,-0.1 2,-0.5 -0.330 40.7-139.8 -63.0 136.6 -41.1 -57.1 -21.2 29 29 A V E +B 22 0A 52 -7,-0.2 50,-0.7 -3,-0.1 -7,-0.2 -0.903 35.6 162.4-102.2 127.8 -40.0 -55.6 -17.9 30 30 A V E -BC 21 78A 1 -9,-3.2 -9,-2.7 -2,-0.5 2,-0.5 -0.780 42.5-108.9-137.2 173.9 -41.9 -52.4 -17.1 31 31 A A E -BC 20 77A 14 46,-2.5 46,-2.9 -2,-0.2 2,-0.5 -0.963 32.6-159.5-109.4 129.9 -42.8 -49.9 -14.3 32 32 A L E -BC 19 76A 13 -13,-3.1 -13,-2.6 -2,-0.5 2,-0.6 -0.941 3.1-163.7-115.2 120.0 -46.4 -50.2 -13.3 33 33 A K E -BC 18 75A 9 42,-2.8 42,-2.4 -2,-0.5 2,-0.7 -0.919 8.8-151.8-109.2 122.7 -48.0 -47.3 -11.5 34 34 A K E - C 0 74A 71 -17,-2.4 2,-0.3 -2,-0.6 -17,-0.3 -0.839 23.8-138.4 -89.8 111.3 -51.3 -47.9 -9.6 35 35 A I 0 0 19 38,-2.8 38,-0.5 -2,-0.7 -19,-0.2 -0.594 360.0 360.0 -81.9 131.8 -53.0 -44.5 -9.7 36 36 A R 0 0 149 -21,-2.7 -1,-0.1 -2,-0.3 -20,-0.1 0.979 360.0 360.0 -56.7 360.0 -54.8 -43.3 -6.6 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 0 123 0, 0.0 -2,-0.0 0, 0.0 34,-0.0 0.000 360.0 360.0 360.0 -11.8 -60.2 -42.6 -5.6 39 42 A E - 0 0 168 -3,-0.0 0, 0.0 0, 0.0 0, 0.0 0.295 360.0 -27.7-127.7-104.7 -63.7 -42.9 -7.1 40 43 A G S S- 0 0 41 32,-0.0 32,-0.1 0, 0.0 31,-0.1 0.179 85.3-106.2-111.2 17.6 -64.7 -43.7 -10.7 41 44 A V - 0 0 28 1,-0.1 5,-0.1 30,-0.1 31,-0.0 0.928 39.1-100.6 57.4 100.6 -61.6 -42.3 -12.5 42 45 A P > - 0 0 87 0, 0.0 4,-1.9 0, 0.0 3,-0.4 -0.232 20.6-142.6 -51.5 124.7 -62.5 -38.9 -14.3 43 46 A S H > S+ 0 0 59 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.799 102.5 62.0 -60.4 -28.1 -63.1 -39.5 -18.0 44 47 A T H > S+ 0 0 90 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.936 104.9 46.9 -61.9 -45.4 -61.4 -36.1 -18.6 45 48 A A H > S+ 0 0 6 -3,-0.4 4,-3.2 1,-0.2 5,-0.3 0.893 107.8 55.0 -64.2 -42.7 -58.2 -37.6 -17.0 46 49 A I H X S+ 0 0 36 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.889 110.3 45.4 -61.7 -38.7 -58.4 -40.8 -19.1 47 50 A R H X S+ 0 0 160 -4,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.937 114.6 48.7 -69.5 -44.3 -58.5 -38.9 -22.4 48 51 A E H X S+ 0 0 56 -4,-2.1 4,-0.9 2,-0.2 3,-0.4 0.950 114.6 44.5 -57.3 -53.1 -55.7 -36.6 -21.3 49 52 A I H >< S+ 0 0 0 -4,-3.2 3,-1.1 1,-0.2 4,-0.5 0.922 109.1 57.6 -59.8 -43.6 -53.5 -39.4 -20.1 50 53 A S H >< S+ 0 0 45 -4,-2.3 3,-1.2 -5,-0.3 -1,-0.2 0.834 99.3 59.1 -57.6 -33.6 -54.3 -41.4 -23.3 51 54 A L H >< S+ 0 0 118 -4,-1.7 3,-1.6 -3,-0.4 -1,-0.3 0.821 94.0 66.3 -65.6 -29.3 -53.0 -38.5 -25.4 52 55 A L G X< S+ 0 0 23 -3,-1.1 3,-1.2 -4,-0.9 11,-0.4 0.670 80.1 78.6 -68.2 -15.5 -49.6 -38.9 -23.7 53 56 A K G < S+ 0 0 56 -3,-1.2 -1,-0.3 -4,-0.5 -2,-0.2 0.722 95.5 49.0 -64.5 -19.6 -49.1 -42.3 -25.3 54 57 A E G < S+ 0 0 128 -3,-1.6 2,-2.0 -4,-0.2 -1,-0.3 0.528 82.2 98.5 -96.5 -5.6 -48.1 -40.5 -28.5 55 58 A L < + 0 0 19 -3,-1.2 2,-0.5 -4,-0.2 8,-0.2 -0.526 56.9 165.4 -82.4 74.7 -45.7 -38.1 -26.7 56 59 A N + 0 0 76 -2,-2.0 5,-0.1 6,-0.1 -3,-0.0 -0.817 6.1 141.3-103.2 126.4 -42.6 -40.1 -27.7 57 60 A H > - 0 0 40 -2,-0.5 3,-2.1 3,-0.5 54,-0.0 -0.979 57.6-111.1-156.5 148.7 -39.0 -38.8 -27.5 58 61 A P T 3 S+ 0 0 89 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.717 118.4 47.2 -57.8 -22.8 -35.6 -40.4 -26.5 59 62 A N T 3 S+ 0 0 9 80,-0.1 81,-2.8 48,-0.1 2,-0.4 0.164 98.5 80.7-106.7 19.8 -35.5 -38.3 -23.4 60 63 A I B < S-e 140 0B 9 -3,-2.1 -3,-0.5 79,-0.3 2,-0.3 -0.994 87.2-116.0-124.3 127.3 -39.1 -38.9 -22.3 61 64 A V - 0 0 9 79,-2.5 81,-0.2 -2,-0.4 2,-0.2 -0.449 42.4-115.6 -61.9 122.4 -39.9 -42.1 -20.4 62 65 A K - 0 0 99 -2,-0.3 16,-2.3 -4,-0.1 2,-0.9 -0.394 13.8-141.8 -69.0 132.3 -42.3 -43.9 -22.7 63 66 A L E -D 77 0A 11 -11,-0.4 14,-0.3 14,-0.2 3,-0.1 -0.835 23.2-179.1 -89.8 109.5 -45.9 -44.4 -21.6 64 67 A L E - 0 0 30 12,-2.3 2,-0.3 -2,-0.9 13,-0.2 0.888 57.3 -5.4 -79.9 -40.3 -46.6 -47.9 -23.0 65 68 A D E -D 76 0A 89 11,-1.6 11,-2.9 2,-0.0 2,-0.5 -0.998 47.2-146.9-157.2 151.8 -50.2 -48.4 -21.9 66 69 A V E -D 75 0A 31 -2,-0.3 2,-0.6 9,-0.2 9,-0.2 -0.987 23.0-161.7-120.8 117.1 -53.0 -46.9 -19.9 67 70 A I E +D 74 0A 47 7,-3.1 7,-2.5 -2,-0.5 2,-0.6 -0.906 16.4 174.0-108.8 116.3 -55.2 -49.6 -18.3 68 71 A H E +D 73 0A 88 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.904 32.2 131.0-118.7 92.8 -58.6 -48.6 -17.1 69 72 A T E > +D 72 0A 66 3,-1.3 3,-3.5 -2,-0.6 -2,-0.0 -0.914 61.6 22.4-138.8 164.2 -60.2 -51.9 -16.0 70 73 A E T 3 S- 0 0 156 1,-0.3 3,-0.1 -2,-0.3 -1,-0.1 0.785 130.9 -70.3 44.3 28.2 -62.0 -53.0 -12.9 71 74 A N T 3 S+ 0 0 85 1,-0.2 2,-0.3 -31,-0.1 -1,-0.3 0.827 111.8 118.5 59.8 33.9 -62.6 -49.3 -12.6 72 75 A K E < - D 0 69A 112 -3,-3.5 -3,-1.3 -32,-0.1 2,-0.5 -0.899 58.4-134.2-127.0 157.0 -59.0 -48.8 -11.8 73 76 A L E + D 0 68A 7 -38,-0.5 -38,-2.8 -2,-0.3 2,-0.4 -0.945 23.4 172.4-121.1 119.2 -56.2 -46.9 -13.5 74 77 A Y E -CD 34 67A 54 -7,-2.5 -7,-3.1 -2,-0.5 2,-0.5 -0.955 17.3-153.2-121.7 138.2 -52.7 -48.3 -14.1 75 78 A L E -CD 33 66A 0 -42,-2.4 -42,-2.8 -2,-0.4 2,-0.6 -0.939 7.6-153.8-112.9 130.3 -50.0 -46.6 -16.2 76 79 A V E -CD 32 65A 6 -11,-2.9 -12,-2.3 -2,-0.5 -11,-1.6 -0.951 20.1-179.2-107.3 121.2 -47.4 -48.9 -17.8 77 80 A F E -CD 31 63A 20 -46,-2.9 -46,-2.5 -2,-0.6 -14,-0.2 -0.842 35.9 -96.1-118.8 155.6 -44.1 -47.2 -18.4 78 81 A E E -C 30 0A 48 -16,-2.3 2,-0.4 -2,-0.3 -48,-0.2 -0.372 50.5-117.9 -63.8 147.0 -40.8 -48.2 -19.9 79 82 A F - 0 0 43 -50,-0.7 2,-0.4 -18,-0.0 -1,-0.1 -0.740 31.2-179.7 -96.6 134.8 -38.4 -49.2 -17.1 80 83 A L - 0 0 15 -2,-0.4 53,-0.1 53,-0.1 52,-0.0 -0.986 27.0-132.7-127.9 142.7 -35.1 -47.5 -16.2 81 84 A H S S+ 0 0 110 -2,-0.4 2,-0.3 51,-0.2 52,-0.1 0.577 76.3 21.5 -73.7 -16.0 -32.9 -48.8 -13.4 82 85 A Q E -F 132 0B 18 50,-1.1 50,-2.6 211,-0.0 2,-0.3 -0.992 61.1-137.3-151.9 157.6 -32.0 -45.7 -11.4 83 86 A D E > -F 131 0B 49 -2,-0.3 4,-1.9 48,-0.2 48,-0.2 -0.733 31.6-111.4-112.2 165.3 -33.1 -42.1 -10.8 84 87 A L H > S+ 0 0 0 46,-2.5 4,-2.6 43,-1.1 44,-0.2 0.781 113.3 61.3 -67.3 -27.9 -31.0 -39.0 -10.5 85 88 A K H > S+ 0 0 98 42,-0.7 4,-2.1 45,-0.2 -1,-0.2 0.951 108.7 42.9 -62.9 -48.0 -31.6 -38.6 -6.8 86 89 A K H > S+ 0 0 132 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.916 114.3 51.2 -64.2 -40.7 -29.9 -41.9 -6.1 87 90 A F H X S+ 0 0 8 -4,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.890 109.1 50.4 -64.0 -40.8 -27.1 -41.2 -8.6 88 91 A M H < S+ 0 0 21 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.931 111.1 48.8 -65.1 -40.4 -26.4 -37.8 -7.0 89 92 A D H >< S+ 0 0 101 -4,-2.1 3,-1.2 1,-0.2 4,-0.2 0.918 112.1 48.8 -63.5 -41.8 -26.3 -39.4 -3.5 90 93 A A H 3< S+ 0 0 78 -4,-2.5 3,-0.3 1,-0.3 -1,-0.2 0.772 114.7 45.8 -67.0 -26.3 -23.9 -42.1 -4.8 91 94 A S T 3X S+ 0 0 15 -4,-1.7 4,-3.6 -5,-0.2 3,-0.3 0.272 82.0 108.5 -99.1 10.1 -21.7 -39.5 -6.5 92 95 A A T <4 S+ 0 0 47 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.1 0.793 72.8 52.9 -58.4 -36.5 -21.7 -37.2 -3.4 93 96 A L T 4 S+ 0 0 171 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.897 129.6 15.4 -67.9 -41.0 -18.1 -37.8 -2.3 94 97 A T T 4 S- 0 0 113 -3,-0.3 -2,-0.2 1,-0.0 -1,-0.1 0.663 104.5-129.8-106.0 -26.0 -16.6 -36.9 -5.7 95 98 A G < - 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