==== 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 14-MAR-11 3R28 . 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) . 15208.0 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 . 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 . 22 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 25.5 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 96 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 121.8 -78.9 -23.3 24.2 2 2 A E - 0 0 187 1,-0.2 3,-0.0 3,-0.0 0, 0.0 0.787 360.0 -0.8 -54.9 -29.2 -81.3 -24.2 21.3 3 3 A N S S+ 0 0 97 21,-0.0 21,-1.2 22,-0.0 22,-0.4 0.539 122.2 71.9-135.0 -23.4 -78.4 -23.7 18.9 4 4 A F E -A 23 0A 22 19,-0.2 2,-0.3 20,-0.1 19,-0.2 -0.356 60.2-142.2 -96.8 176.8 -75.3 -22.7 20.8 5 5 A Q E -A 22 0A 84 17,-0.8 17,-1.8 -2,-0.1 -3,-0.0 -0.805 25.1-135.0-141.1 91.7 -72.9 -24.3 23.2 6 6 A K E -A 21 0A 76 -2,-0.3 15,-0.3 15,-0.2 3,-0.1 -0.246 23.1-179.6 -51.1 123.5 -71.8 -22.0 26.0 7 7 A V E - 0 0 49 13,-3.4 2,-0.3 1,-0.4 14,-0.2 0.875 62.8 -30.8 -90.8 -50.0 -68.1 -22.2 26.6 8 8 A E E -A 20 0A 129 12,-1.5 12,-3.1 3,-0.0 2,-0.9 -0.977 60.3 -97.5-162.1 166.2 -67.8 -19.7 29.4 9 9 A K E -A 19 0A 113 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.845 32.4-170.5 -94.3 106.1 -69.3 -16.5 30.9 10 10 A I E - 0 0 92 -2,-0.9 2,-0.3 8,-0.8 9,-0.2 0.934 54.4 -69.8 -63.1 -47.8 -67.0 -13.8 29.6 11 11 A G E -A 18 0A 26 7,-1.5 7,-2.8 -3,-0.1 2,-0.2 -0.928 43.4 -84.5-177.4-158.7 -68.6 -11.1 31.8 12 12 A E E -A 17 0A 99 -2,-0.3 5,-0.3 5,-0.3 143,-0.0 -0.710 47.4-169.5-141.1 84.3 -71.6 -9.0 32.6 13 13 A G - 0 0 26 3,-1.0 3,-0.3 -2,-0.2 143,-0.0 0.392 41.9 -81.9 -59.0-164.2 -71.7 -5.9 30.4 14 14 A T S S+ 0 0 35 1,-0.2 3,-0.1 141,-0.1 -1,-0.1 0.580 128.7 36.8 -82.2 -12.6 -73.8 -2.8 30.6 15 15 A Y S S- 0 0 25 1,-0.4 21,-1.7 141,-0.1 2,-0.3 0.252 127.1 -57.2-122.7 10.7 -76.7 -4.4 28.7 16 16 A G S S- 0 0 2 -3,-0.3 -3,-1.0 19,-0.2 -1,-0.4 -0.839 74.5 -35.3 142.1-179.8 -76.5 -7.9 30.1 17 17 A V E -A 12 0A 26 17,-0.4 17,-2.4 -5,-0.3 2,-0.4 -0.435 50.2-148.6 -75.5 149.0 -74.5 -11.1 30.6 18 18 A V E -AB 11 33A 25 -7,-2.8 -7,-1.5 15,-0.2 -8,-0.8 -0.972 13.3-173.4-123.8 136.9 -72.0 -12.1 27.9 19 19 A Y E -AB 9 32A 40 13,-2.7 13,-3.3 -2,-0.4 2,-0.6 -0.924 26.1-131.4-128.2 150.6 -70.9 -15.6 27.0 20 20 A K E +AB 8 31A 43 -12,-3.1 -13,-3.4 -2,-0.3 -12,-1.5 -0.892 44.3 176.2 -94.8 129.7 -68.3 -17.2 24.8 21 21 A A E -AB 6 30A 0 9,-2.7 9,-3.2 -2,-0.6 2,-0.5 -0.965 30.5-135.8-139.6 155.0 -70.2 -19.8 22.8 22 22 A R E -AB 5 29A 99 -17,-1.8 2,-1.0 -2,-0.3 -17,-0.8 -0.946 22.8-129.2-112.5 127.9 -69.7 -22.2 20.0 23 23 A N E > -A 4 0A 24 5,-3.2 4,-2.9 -2,-0.5 5,-0.2 -0.655 17.5-149.2 -73.4 105.9 -72.2 -22.5 17.3 24 24 A K T 4 S+ 0 0 140 -21,-1.2 -1,-0.2 -2,-1.0 -20,-0.1 0.713 91.9 44.3 -51.4 -20.8 -72.7 -26.3 17.3 25 25 A L T 4 S+ 0 0 148 -22,-0.4 -1,-0.1 3,-0.1 -21,-0.0 0.920 123.8 25.2 -86.3 -80.7 -73.5 -26.1 13.6 26 26 A T T 4 S- 0 0 95 1,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.784 96.9-135.3 -55.0 -28.5 -71.0 -23.8 11.9 27 27 A G < + 0 0 38 -4,-2.9 -3,-0.1 1,-0.3 -1,-0.1 0.510 53.8 146.1 82.9 4.0 -68.6 -24.6 14.7 28 28 A E - 0 0 84 -5,-0.2 -5,-3.2 -6,-0.1 2,-0.5 -0.431 48.4-129.4 -77.2 151.1 -67.6 -21.0 15.0 29 29 A V E +B 22 0A 51 -7,-0.2 50,-0.7 -2,-0.1 2,-0.3 -0.860 38.8 165.8 -99.8 130.3 -66.8 -19.4 18.4 30 30 A V E -BC 21 78A 0 -9,-3.2 -9,-2.7 -2,-0.5 2,-0.5 -0.811 40.1-107.9-137.6 174.4 -68.7 -16.2 19.1 31 31 A A E -BC 20 77A 14 46,-2.5 46,-2.8 -2,-0.3 2,-0.5 -0.950 31.9-160.6-107.9 128.8 -69.6 -13.7 21.9 32 32 A L E -BC 19 76A 2 -13,-3.3 -13,-2.7 -2,-0.5 2,-0.6 -0.953 3.9-166.8-115.1 118.3 -73.3 -14.0 22.9 33 33 A K E -BC 18 75A 9 42,-2.8 42,-2.5 -2,-0.5 2,-0.7 -0.929 10.2-150.0-110.0 119.4 -74.8 -11.1 24.7 34 34 A K E - C 0 74A 67 -17,-2.4 -17,-0.4 -2,-0.6 2,-0.2 -0.771 21.1-138.1 -86.0 116.0 -78.2 -11.6 26.4 35 35 A I E C 0 73A 17 38,-4.2 38,-0.6 -2,-0.7 -19,-0.2 -0.550 360.0 360.0 -82.0 140.0 -80.0 -8.3 26.5 36 36 A R 0 0 141 -21,-1.7 -1,-0.1 -2,-0.2 -20,-0.1 0.789 360.0 360.0 -42.0 360.0 -81.9 -7.1 29.5 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 95 0, 0.0 -3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -49.5 -86.8 -6.7 30.5 39 42 A E + 0 0 194 33,-0.0 33,-0.1 0, 0.0 -3,-0.0 0.037 360.0 12.4-146.9 28.1 -90.5 -7.5 29.9 40 43 A G S S- 0 0 59 31,-0.1 3,-0.0 2,-0.0 31,-0.0 0.204 71.7-150.3-165.0 -58.3 -91.3 -6.0 26.4 41 44 A V - 0 0 29 1,-0.1 5,-0.1 2,-0.0 30,-0.0 0.942 33.6-105.0 65.0 96.5 -88.3 -5.0 24.3 42 45 A P >> - 0 0 79 0, 0.0 4,-1.4 0, 0.0 3,-1.1 -0.253 16.9-144.3 -52.7 123.6 -89.2 -2.1 21.9 43 46 A S H 3> S+ 0 0 56 1,-0.3 4,-1.4 2,-0.2 5,-0.1 0.699 101.0 67.0 -63.4 -18.0 -89.7 -3.4 18.4 44 47 A T H 3> S+ 0 0 86 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.890 99.7 50.2 -68.2 -38.1 -88.2 -0.0 17.4 45 48 A A H <> S+ 0 0 1 -3,-1.1 4,-3.3 1,-0.2 5,-0.3 0.950 106.0 52.7 -64.7 -52.3 -84.9 -1.2 18.9 46 49 A I H X S+ 0 0 30 -4,-1.4 4,-2.2 1,-0.2 -1,-0.2 0.833 110.5 49.7 -55.7 -33.4 -84.8 -4.6 17.1 47 50 A R H X S+ 0 0 145 -4,-1.4 4,-1.3 2,-0.2 -1,-0.2 0.961 113.1 44.4 -70.2 -50.9 -85.2 -2.8 13.8 48 51 A E H X S+ 0 0 53 -4,-2.1 4,-1.0 1,-0.2 3,-0.3 0.902 115.0 49.6 -58.5 -43.9 -82.4 -0.3 14.4 49 52 A I H >X S+ 0 0 0 -4,-3.3 3,-1.2 1,-0.2 4,-0.7 0.936 104.5 57.8 -60.8 -48.3 -80.2 -3.0 15.8 50 53 A S H >< S+ 0 0 51 -4,-2.2 3,-0.8 1,-0.3 4,-0.3 0.809 100.3 59.7 -52.4 -31.5 -80.9 -5.2 12.7 51 54 A L H >< S+ 0 0 124 -4,-1.3 3,-2.0 -3,-0.3 4,-0.3 0.875 94.2 63.5 -65.7 -36.8 -79.5 -2.3 10.7 52 55 A L H X< S+ 0 0 22 -3,-1.2 3,-1.3 -4,-1.0 11,-0.3 0.730 85.3 74.5 -60.5 -23.1 -76.2 -2.5 12.5 53 56 A K T << S+ 0 0 53 -3,-0.8 -1,-0.3 -4,-0.7 -2,-0.2 0.779 90.7 58.7 -61.0 -25.5 -75.7 -6.0 11.0 54 57 A E T < S+ 0 0 147 -3,-2.0 2,-0.5 -4,-0.3 -1,-0.3 0.681 79.4 103.8 -78.8 -17.9 -75.0 -4.3 7.7 55 58 A L < + 0 0 21 -3,-1.3 2,-0.5 -4,-0.3 8,-0.4 -0.515 47.8 174.5 -69.0 115.7 -72.1 -2.3 9.1 56 59 A N + 0 0 119 -2,-0.5 5,-0.1 6,-0.1 -3,-0.0 -0.970 14.0 135.3-129.3 120.4 -68.8 -4.0 7.9 57 60 A H > - 0 0 31 -2,-0.5 3,-1.9 3,-0.4 54,-0.0 -0.960 57.3-118.6-157.9 143.3 -65.4 -2.5 8.6 58 61 A P T 3 S+ 0 0 86 0, 0.0 4,-0.1 0, 0.0 80,-0.1 0.721 113.9 49.3 -58.8 -21.6 -62.1 -4.1 9.7 59 62 A N T 3 S+ 0 0 7 80,-0.1 81,-2.8 48,-0.1 2,-0.4 0.130 97.3 80.8-106.6 21.2 -62.1 -2.0 12.9 60 63 A I B < S-e 140 0B 11 -3,-1.9 -3,-0.4 79,-0.3 2,-0.3 -0.996 85.4-117.2-126.6 127.1 -65.7 -2.7 14.0 61 64 A V - 0 0 9 79,-3.0 81,-0.2 -2,-0.4 2,-0.2 -0.460 41.0-116.1 -62.6 122.3 -66.6 -5.9 15.8 62 65 A K - 0 0 69 -2,-0.3 16,-2.3 1,-0.1 2,-0.9 -0.405 13.8-143.0 -68.7 131.4 -69.1 -7.6 13.5 63 66 A L E -D 77 0A 11 -8,-0.4 14,-0.3 -11,-0.3 3,-0.1 -0.844 22.8-179.7 -92.1 103.8 -72.6 -8.1 14.7 64 67 A L E + 0 0 37 12,-2.2 2,-0.3 -2,-0.9 13,-0.2 0.850 57.0 0.7 -75.5 -38.7 -73.4 -11.5 13.2 65 68 A D E -D 76 0A 82 11,-1.6 11,-3.1 2,-0.0 2,-0.5 -0.997 44.0-152.3-157.8 151.6 -77.0 -11.9 14.5 66 69 A V E -D 75 0A 26 -2,-0.3 2,-0.6 9,-0.2 9,-0.2 -0.994 25.9-165.0-120.5 117.1 -79.8 -10.4 16.3 67 70 A I E +D 74 0A 43 7,-2.8 7,-2.3 -2,-0.5 2,-0.7 -0.929 15.6 177.3-115.4 116.3 -82.0 -13.1 17.8 68 71 A H E +D 73 0A 80 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.865 31.4 136.3-114.6 89.7 -85.5 -12.3 19.1 69 72 A T E > +D 72 0A 79 3,-1.1 3,-2.6 -2,-0.7 -2,-0.1 -0.955 63.9 15.9-134.8 154.4 -86.9 -15.7 20.2 70 73 A E T 3 S- 0 0 160 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.798 129.1 -71.8 51.6 27.1 -88.8 -16.7 23.2 71 74 A N T 3 S+ 0 0 129 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.772 109.0 120.6 59.7 30.1 -89.3 -13.0 23.5 72 75 A K E < - 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