==== 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 06-MAR-11 3QZI . 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) . 14873.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 63.3 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 12.9 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 36 12.2 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 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 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 0 186 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 148.5 -80.8 -22.8 23.7 2 2 A E - 0 0 129 2,-0.1 3,-0.1 1,-0.1 0, 0.0 0.942 360.0 -10.9 76.9 94.1 -81.0 -23.9 20.1 3 3 A N S S+ 0 0 66 1,-0.1 21,-3.0 20,-0.1 22,-0.4 0.136 107.5 105.7 78.7 -18.4 -77.7 -24.4 18.2 4 4 A F E -A 23 0A 36 19,-0.2 2,-0.5 20,-0.1 19,-0.2 -0.823 47.4-167.3-104.7 135.3 -75.5 -22.8 20.9 5 5 A Q E -A 22 0A 75 17,-2.7 17,-3.0 -2,-0.4 2,-0.3 -0.965 25.7-130.3-115.4 114.1 -73.1 -24.6 23.3 6 6 A K E +A 21 0A 102 -2,-0.5 15,-0.3 15,-0.2 3,-0.1 -0.491 24.7 180.0 -70.1 124.3 -71.9 -22.3 26.1 7 7 A V E - 0 0 54 13,-2.9 2,-0.3 1,-0.4 14,-0.2 0.819 63.5 -42.5 -89.8 -39.1 -68.1 -22.4 26.6 8 8 A E E -A 20 0A 112 12,-1.7 12,-3.7 0, 0.0 2,-0.5 -0.930 58.9 -86.6 177.8 161.7 -68.0 -20.0 29.5 9 9 A K E -A 19 0A 118 -2,-0.3 10,-0.3 10,-0.3 3,-0.1 -0.714 28.3-168.9 -84.1 127.0 -69.3 -16.7 31.0 10 10 A I E - 0 0 81 8,-3.1 2,-0.3 -2,-0.5 9,-0.2 0.775 54.6 -75.8 -85.7 -31.1 -67.3 -13.7 29.7 11 11 A G E -A 18 0A 26 7,-1.5 7,-2.5 2,-0.0 2,-1.4 -0.968 53.8 -54.2 161.1-176.2 -68.8 -11.3 32.2 12 12 A E - 0 0 105 -2,-0.3 5,-0.2 5,-0.2 145,-0.2 -0.563 67.5-154.7 -92.3 67.0 -71.6 -9.1 33.4 13 13 A G - 0 0 16 -2,-1.4 5,-0.0 2,-0.1 -2,-0.0 0.270 25.6 -97.1 -39.6 165.4 -71.9 -7.1 30.1 14 14 A T S S+ 0 0 21 1,-0.2 -1,-0.1 142,-0.1 3,-0.1 0.912 122.4 21.5 -53.8 -52.4 -73.2 -3.6 29.7 15 15 A Y S S- 0 0 20 1,-0.1 21,-1.2 141,-0.1 2,-0.3 0.475 135.5 -42.5 -98.9 -2.6 -76.7 -4.6 28.7 16 16 A G E S- B 0 35A 3 19,-0.2 2,-0.2 20,-0.1 19,-0.2 -0.985 85.5 -28.8 170.3-163.7 -76.7 -8.1 30.2 17 17 A V E - B 0 34A 26 17,-0.8 17,-2.8 -2,-0.3 2,-0.4 -0.546 51.6-151.2 -80.9 146.1 -74.7 -11.4 30.7 18 18 A V E -AB 11 33A 19 -7,-2.5 -8,-3.1 15,-0.2 -7,-1.5 -0.973 12.6-176.1-126.0 132.6 -72.1 -12.4 28.2 19 19 A Y E -AB 9 32A 47 13,-2.9 13,-3.2 -2,-0.4 2,-0.6 -0.907 28.2-130.4-123.6 148.6 -71.0 -15.9 27.2 20 20 A K E +AB 8 31A 45 -12,-3.7 -13,-2.9 -2,-0.3 -12,-1.7 -0.862 46.4 176.4 -89.8 128.9 -68.3 -17.3 24.9 21 21 A A E -AB 6 30A 0 9,-2.9 9,-3.3 -2,-0.6 2,-0.5 -0.955 29.7-133.6-137.9 157.6 -70.3 -19.9 22.9 22 22 A R E -AB 5 29A 90 -17,-3.0 -17,-2.7 -2,-0.3 2,-1.0 -0.940 20.1-130.7-114.0 132.6 -69.9 -22.3 20.1 23 23 A N E > -A 4 0A 19 5,-3.1 4,-3.2 -2,-0.5 -19,-0.2 -0.718 16.3-150.8 -79.3 105.4 -72.4 -22.6 17.3 24 24 A K T 4 S+ 0 0 145 -21,-3.0 -1,-0.2 -2,-1.0 -20,-0.1 0.797 91.8 45.1 -47.9 -32.5 -72.9 -26.4 17.2 25 25 A L T 4 S+ 0 0 120 -22,-0.4 -1,-0.1 1,-0.1 -2,-0.0 0.954 124.1 25.3 -74.2 -85.7 -73.6 -26.1 13.5 26 26 A T T 4 S- 0 0 94 1,-0.1 -2,-0.2 2,-0.0 -1,-0.1 0.738 95.6-134.9 -50.8 -27.8 -71.0 -23.8 11.9 27 27 A G < + 0 0 39 -4,-3.2 -1,-0.1 1,-0.3 -3,-0.1 0.470 54.4 148.0 81.1 0.8 -68.6 -24.7 14.7 28 28 A E - 0 0 80 -5,-0.2 -5,-3.1 -6,-0.1 2,-0.5 -0.356 47.6-129.9 -72.7 149.9 -67.8 -21.0 15.1 29 29 A V E +B 22 0A 54 -7,-0.2 50,-0.7 -3,-0.1 2,-0.3 -0.861 38.6 167.2 -99.7 130.4 -66.9 -19.5 18.4 30 30 A V E -BC 21 78A 0 -9,-3.3 -9,-2.9 -2,-0.5 2,-0.5 -0.859 40.1-110.8-139.2 171.4 -68.8 -16.4 19.3 31 31 A A E -BC 20 77A 14 46,-2.4 46,-2.9 -2,-0.3 2,-0.6 -0.941 32.4-162.9-105.8 126.3 -69.7 -13.9 22.0 32 32 A L E -BC 19 76A 9 -13,-3.2 -13,-2.9 -2,-0.5 2,-0.5 -0.947 2.8-166.3-115.3 120.8 -73.4 -14.2 23.0 33 33 A K E -BC 18 75A 7 42,-2.6 42,-2.4 -2,-0.6 2,-0.6 -0.931 8.6-151.8-109.9 124.4 -74.9 -11.4 25.0 34 34 A K E -BC 17 74A 47 -17,-2.8 -17,-0.8 -2,-0.5 2,-0.2 -0.854 18.4-152.0 -95.7 117.3 -78.3 -11.9 26.7 35 35 A I E BC 16 73A 11 38,-3.8 38,-1.0 -2,-0.6 -19,-0.2 -0.609 360.0 360.0 -93.8 152.0 -80.2 -8.6 27.0 36 36 A R 0 0 119 -21,-1.2 4,-0.3 -2,-0.2 36,-0.2 -0.078 360.0 360.0 -38.7 360.0 -82.8 -7.6 29.6 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 89 0, 0.0 -3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -74.8 -86.3 -5.7 30.2 39 42 A E + 0 0 169 33,-0.0 32,-0.1 1,-0.0 -3,-0.0 0.173 360.0 32.1-101.5 15.5 -89.6 -7.6 30.4 40 43 A G S S- 0 0 53 -4,-0.3 31,-0.2 2,-0.0 32,-0.1 0.583 76.8-159.7-132.1 -58.3 -90.8 -6.0 27.1 41 44 A V - 0 0 13 -5,-0.1 5,-0.1 30,-0.1 30,-0.1 0.970 31.0-112.1 64.3 90.6 -88.0 -5.3 24.6 42 45 A P > - 0 0 70 0, 0.0 4,-1.3 0, 0.0 3,-0.1 -0.076 7.4-137.0 -50.5 144.2 -89.3 -2.6 22.1 43 46 A S H > S+ 0 0 59 1,-0.2 4,-1.2 2,-0.2 5,-0.1 0.584 105.2 64.7 -79.5 -10.9 -89.8 -3.6 18.5 44 47 A T H > S+ 0 0 89 2,-0.2 4,-2.4 1,-0.1 -1,-0.2 0.888 100.9 49.2 -75.9 -40.3 -88.2 -0.3 17.6 45 48 A A H > S+ 0 0 1 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.895 106.9 54.8 -65.2 -42.1 -84.9 -1.5 19.1 46 49 A I H X S+ 0 0 39 -4,-1.3 4,-2.3 2,-0.2 -1,-0.2 0.892 111.3 45.2 -60.7 -38.9 -85.1 -4.8 17.2 47 50 A R H X S+ 0 0 147 -4,-1.2 4,-1.5 2,-0.2 -2,-0.2 0.946 115.4 45.9 -69.1 -48.8 -85.4 -3.0 13.9 48 51 A E H X S+ 0 0 52 -4,-2.4 4,-1.0 2,-0.2 -2,-0.2 0.908 114.3 48.8 -60.5 -44.3 -82.6 -0.5 14.7 49 52 A I H >X S+ 0 0 0 -4,-3.2 3,-1.3 1,-0.2 4,-0.6 0.940 106.0 56.5 -61.7 -47.8 -80.4 -3.3 16.0 50 53 A S H >< S+ 0 0 52 -4,-2.3 3,-1.3 1,-0.3 4,-0.4 0.844 99.9 61.6 -52.1 -35.0 -81.0 -5.3 12.9 51 54 A L H >< S+ 0 0 120 -4,-1.5 3,-1.6 1,-0.3 -1,-0.3 0.874 95.6 61.0 -59.7 -37.2 -79.8 -2.3 10.9 52 55 A L H X< S+ 0 0 19 -3,-1.3 3,-0.9 -4,-1.0 11,-0.4 0.640 84.7 74.8 -66.9 -16.7 -76.4 -2.7 12.6 53 56 A K T << S+ 0 0 52 -3,-1.3 -1,-0.3 -4,-0.6 -2,-0.2 0.757 95.8 53.0 -66.2 -21.8 -75.9 -6.2 11.2 54 57 A E T < S+ 0 0 146 -3,-1.6 2,-1.6 -4,-0.4 -1,-0.2 0.597 82.5 97.5 -88.4 -12.1 -75.2 -4.4 7.9 55 58 A L < + 0 0 16 -3,-0.9 2,-0.5 -4,-0.3 8,-0.2 -0.579 54.9 166.5 -80.0 85.1 -72.5 -2.1 9.5 56 59 A N + 0 0 73 -2,-1.6 5,-0.1 6,-0.1 -3,-0.0 -0.900 6.5 140.9-112.8 125.9 -69.4 -4.0 8.5 57 60 A H > - 0 0 40 -2,-0.5 3,-1.9 3,-0.5 54,-0.0 -0.981 57.5-111.8-153.3 149.2 -65.8 -2.7 8.8 58 61 A P T 3 S+ 0 0 90 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.752 117.6 48.4 -59.9 -21.2 -62.4 -4.3 9.8 59 62 A N T 3 S+ 0 0 8 80,-0.1 81,-2.8 48,-0.1 2,-0.4 0.124 98.8 79.3-106.8 23.0 -62.3 -2.1 12.9 60 63 A I B < S-e 140 0B 8 -3,-1.9 -3,-0.5 79,-0.3 2,-0.2 -0.996 86.3-115.3-130.9 125.9 -65.8 -2.8 14.1 61 64 A V - 0 0 12 79,-2.8 81,-0.2 -2,-0.4 82,-0.2 -0.409 41.3-115.7 -59.4 122.2 -66.8 -6.0 15.9 62 65 A K - 0 0 65 -2,-0.2 16,-2.3 -4,-0.1 2,-0.9 -0.397 13.9-143.2 -67.9 130.8 -69.3 -7.8 13.6 63 66 A L E -D 77 0A 10 -11,-0.4 14,-0.2 -8,-0.2 3,-0.1 -0.853 22.1-178.6 -92.1 106.8 -72.8 -8.2 14.8 64 67 A L E - 0 0 34 12,-2.1 2,-0.3 -2,-0.9 13,-0.2 0.841 57.5 -6.0 -77.2 -36.7 -73.6 -11.7 13.4 65 68 A D E -D 76 0A 80 11,-1.6 11,-3.0 2,-0.0 2,-0.4 -0.994 45.6-149.8-162.1 153.7 -77.2 -12.0 14.6 66 69 A V E -D 75 0A 26 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.997 21.2-171.6-124.3 126.8 -80.0 -10.6 16.6 67 70 A I E -D 74 0A 61 7,-2.8 7,-2.8 -2,-0.4 2,-0.5 -0.932 5.8-165.7-129.2 110.6 -82.4 -13.1 18.1 68 71 A H E +D 73 0A 104 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.821 26.1 148.4 -95.1 125.7 -85.6 -11.9 19.8 69 72 A T - 0 0 60 3,-2.2 3,-0.2 -2,-0.5 -2,-0.1 -0.988 56.3 -27.3-157.1 151.2 -87.3 -14.6 21.9 70 73 A E S S- 0 0 148 -2,-0.3 -1,-0.0 1,-0.2 3,-0.0 0.525 121.9 -34.9 1.7 91.6 -89.4 -15.0 25.0 71 74 A N S S+ 0 0 97 -31,-0.2 -1,-0.2 -32,-0.1 2,-0.2 0.919 122.6 79.8 38.9 75.1 -88.4 -11.9 27.1 72 75 A K - 0 0 52 -36,-0.2 -3,-2.2 -3,-0.2 2,-0.5 -0.586 62.3-144.7 162.3 133.5 -84.8 -11.7 26.1 73 76 A L E -CD 35 68A 0 -38,-1.0 -38,-3.8 -5,-0.2 2,-0.5 -0.966 15.6-155.2-115.5 128.9 -82.8 -10.4 23.2 74 77 A Y E -CD 34 67A 37 -7,-2.8 -7,-2.8 -2,-0.5 2,-0.5 -0.917 4.2-164.3-107.8 129.0 -79.7 -12.3 22.2 75 78 A L E -CD 33 66A 0 -42,-2.4 -42,-2.6 -2,-0.5 2,-0.6 -0.957 6.5-156.9-112.0 126.4 -76.9 -10.5 20.3 76 79 A V E -CD 32 65A 3 -11,-3.0 -12,-2.1 -2,-0.5 -11,-1.6 -0.929 17.1-178.0-107.7 120.0 -74.4 -12.7 18.6 77 80 A F E -CD 31 63A 21 -46,-2.9 -46,-2.4 -2,-0.6 -14,-0.2 -0.843 35.7 -98.8-117.4 154.4 -71.0 -11.1 17.9 78 81 A E E -C 30 0A 49 -16,-2.3 2,-0.3 -2,-0.3 -48,-0.2 -0.398 53.0-115.6 -63.0 145.8 -67.7 -12.2 16.3 79 82 A F + 0 0 42 -50,-0.7 2,-0.4 -18,-0.0 -1,-0.1 -0.710 33.9 178.1 -95.6 138.1 -65.4 -13.2 19.1 80 83 A L - 0 0 16 -2,-0.3 53,-0.1 53,-0.1 52,-0.0 -0.986 26.9-134.8-132.5 141.1 -62.1 -11.6 20.1 81 84 A H S S+ 0 0 109 -2,-0.4 2,-0.3 51,-0.2 52,-0.1 0.671 75.3 24.3 -73.7 -22.7 -60.0 -12.8 23.0 82 85 A Q E -F 132 0B 31 50,-1.1 50,-2.5 4,-0.0 2,-0.3 -0.973 60.5-138.8-145.4 158.3 -59.1 -9.7 24.9 83 86 A D E > -F 131 0B 18 -2,-0.3 4,-1.9 48,-0.2 48,-0.2 -0.742 31.6-112.0-112.3 165.8 -60.1 -6.1 25.5 84 87 A L H > S+ 0 0 0 46,-2.6 4,-2.7 43,-1.1 44,-0.2 0.775 112.3 62.3 -67.1 -28.0 -58.0 -3.0 25.8 85 88 A K H > S+ 0 0 96 42,-0.7 4,-1.9 45,-0.3 -1,-0.2 0.963 108.7 41.0 -62.8 -49.0 -58.6 -2.5 29.5 86 89 A K H > S+ 0 0 121 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.887 114.2 53.8 -65.1 -38.0 -57.0 -5.9 30.3 87 90 A F H X S+ 0 0 8 -4,-1.9 4,-1.3 1,-0.2 -1,-0.2 0.917 108.7 48.6 -63.5 -42.4 -54.2 -5.2 27.8 88 91 A M H < S+ 0 0 19 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.877 110.6 50.5 -65.4 -36.8 -53.4 -1.9 29.4 89 92 A D H >< S+ 0 0 99 -4,-1.9 3,-1.0 1,-0.2 4,-0.3 0.905 111.5 48.8 -65.8 -40.4 -53.4 -3.4 32.9 90 93 A A H 3< S+ 0 0 80 -4,-2.3 3,-0.2 1,-0.2 -1,-0.2 0.715 113.9 46.0 -70.0 -23.4 -51.0 -6.1 31.6 91 94 A S T 3X S+ 0 0 15 -4,-1.3 4,-3.8 -5,-0.2 3,-0.3 0.246 82.1 108.6-101.9 10.1 -48.8 -3.5 30.0 92 95 A A T <4 S+ 0 0 46 -3,-1.0 -1,-0.2 1,-0.2 -2,-0.1 0.859 74.6 49.6 -55.4 -43.7 -48.8 -1.3 33.1 93 96 A L T 4 S+ 0 0 175 -4,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 0.827 130.2 17.8 -68.5 -32.7 -45.2 -1.9 34.2 94 97 A T T 4 S- 0 0 113 -3,-0.3 -2,-0.2 -4,-0.1 -1,-0.2 0.653 103.4-130.6-111.4 -26.0 -43.7 -1.2 30.8 95 98 A G < - 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