==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 17-APR-11 3RKB . 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) . 15148.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 61.2 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 . 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 . 1 0.3 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 . 34 11.6 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 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 0 2 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 52 0, 0.0 3,-0.4 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0-163.4 -106.0 -56.7 -48.4 2 2 A E + 0 0 165 1,-0.2 3,-0.0 3,-0.1 0, 0.0 0.643 360.0 44.5 -81.5 -16.8 -107.0 -60.1 -49.8 3 3 A N S S+ 0 0 94 1,-0.1 21,-1.5 21,-0.0 22,-0.4 0.303 110.8 63.3-107.7 4.8 -104.8 -59.7 -52.9 4 4 A F E -A 23 0A 14 -3,-0.4 2,-0.6 19,-0.2 19,-0.2 -0.997 67.8-147.1-134.6 136.1 -101.8 -58.3 -50.9 5 5 A Q E -A 22 0A 95 17,-1.8 17,-1.9 -2,-0.4 2,-0.5 -0.899 25.7-130.9-101.6 120.7 -99.6 -59.9 -48.2 6 6 A K E -A 21 0A 92 -2,-0.6 15,-0.3 15,-0.2 3,-0.1 -0.600 23.6-177.3 -75.3 122.5 -98.5 -57.3 -45.8 7 7 A V E - 0 0 63 13,-2.9 2,-0.3 -2,-0.5 -1,-0.2 0.880 62.9 -41.1 -83.9 -42.5 -94.7 -57.5 -45.2 8 8 A E E -A 20 0A 114 12,-1.2 12,-3.0 0, 0.0 2,-0.5 -0.963 65.8 -77.2-177.2 163.8 -94.5 -54.8 -42.6 9 9 A K E -A 19 0A 102 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.655 32.9-174.3 -80.9 124.6 -95.7 -51.3 -41.6 10 10 A I E - 0 0 64 8,-3.1 2,-0.3 -2,-0.5 9,-0.2 0.642 65.0 -28.5 -88.9 -24.2 -93.9 -48.6 -43.6 11 11 A G E -A 18 0A 20 7,-1.8 7,-3.2 2,-0.0 2,-0.5 -0.902 46.3-126.3 174.7 157.9 -95.5 -45.7 -41.7 12 12 A E E -A 17 0A 93 -2,-0.3 5,-0.2 5,-0.2 2,-0.0 -0.907 31.3-170.0-122.4 99.1 -98.4 -44.4 -39.7 13 13 A G - 0 0 28 3,-2.7 -2,-0.0 -2,-0.5 5,-0.0 -0.259 35.7-113.7 -79.5 174.6 -99.8 -41.1 -41.2 14 14 A T S S+ 0 0 37 1,-0.2 142,-0.2 141,-0.1 144,-0.1 0.815 119.8 30.9 -77.5 -29.5 -102.3 -39.0 -39.4 15 15 A Y S S+ 0 0 42 1,-0.2 21,-1.4 140,-0.1 2,-0.3 0.586 131.6 0.4-103.0 -15.7 -104.7 -39.8 -42.2 16 16 A G E - B 0 35A 4 19,-0.2 -3,-2.7 20,-0.1 2,-0.4 -0.978 62.2-113.5-162.0 173.6 -103.6 -43.3 -43.2 17 17 A V E -AB 12 34A 21 17,-1.5 17,-2.0 -2,-0.3 2,-0.5 -0.947 24.6-145.8-120.2 142.6 -101.3 -46.2 -42.6 18 18 A V E -AB 11 33A 27 -7,-3.2 -8,-3.1 -2,-0.4 -7,-1.8 -0.929 15.3-174.1-114.1 131.0 -98.6 -47.4 -45.1 19 19 A Y E -AB 9 32A 42 13,-3.2 13,-3.5 -2,-0.5 2,-0.5 -0.899 27.7-129.7-122.3 146.1 -97.6 -51.0 -45.6 20 20 A K E +AB 8 31A 43 -12,-3.0 -13,-2.9 -2,-0.3 -12,-1.2 -0.833 47.9 170.0 -87.5 131.5 -94.9 -52.7 -47.6 21 21 A A E -AB 6 30A 0 9,-2.7 9,-3.4 -2,-0.5 2,-0.4 -0.982 32.9-132.6-146.1 155.4 -96.8 -55.4 -49.4 22 22 A R E -AB 5 29A 91 -17,-1.9 -17,-1.8 -2,-0.3 2,-1.1 -0.930 25.6-122.2-111.7 134.9 -96.5 -58.0 -52.2 23 23 A N E > -A 4 0A 25 5,-3.3 4,-2.1 -2,-0.4 -19,-0.2 -0.626 20.4-145.8 -72.7 101.4 -99.1 -58.4 -55.0 24 24 A K T 4 S+ 0 0 153 -21,-1.5 -1,-0.2 -2,-1.1 -20,-0.1 0.741 96.2 34.1 -40.2 -25.8 -99.9 -62.2 -54.4 25 25 A L T 4 S+ 0 0 151 -22,-0.4 -1,-0.1 3,-0.1 -2,-0.1 0.894 121.6 36.3 -94.9 -78.5 -100.3 -62.2 -58.2 26 26 A T T 4 S- 0 0 87 1,-0.2 -2,-0.2 2,-0.1 3,-0.1 0.483 94.5-133.3 -58.5 -1.1 -97.9 -59.8 -60.1 27 27 A G < + 0 0 40 -4,-2.1 -1,-0.2 1,-0.2 2,-0.2 0.526 56.5 148.6 59.7 2.4 -95.3 -60.7 -57.4 28 28 A E - 0 0 86 -5,-0.2 -5,-3.3 -6,-0.1 2,-0.5 -0.460 46.6-136.1 -74.0 140.9 -94.6 -57.0 -57.3 29 29 A V E +B 22 0A 47 -7,-0.2 50,-0.7 -2,-0.2 2,-0.3 -0.840 37.7 166.3 -95.5 125.4 -93.5 -55.4 -54.0 30 30 A V E -BC 21 78A 0 -9,-3.4 -9,-2.7 -2,-0.5 2,-0.6 -0.817 43.2-109.7-135.3 172.3 -95.4 -52.1 -53.4 31 31 A A E -BC 20 77A 14 46,-3.0 46,-3.3 -2,-0.3 2,-0.5 -0.948 37.2-161.3-104.9 120.4 -96.2 -49.5 -50.8 32 32 A L E -BC 19 76A 0 -13,-3.5 -13,-3.2 -2,-0.6 2,-0.5 -0.891 6.7-169.5-108.8 124.4 -99.9 -49.9 -49.9 33 33 A K E -BC 18 75A 9 42,-3.1 42,-3.3 -2,-0.5 2,-0.5 -0.950 5.5-160.4-116.3 119.7 -101.7 -47.1 -48.2 34 34 A K E -BC 17 74A 32 -17,-2.0 -17,-1.5 -2,-0.5 2,-0.3 -0.847 13.7-151.6 -97.1 132.3 -105.1 -47.6 -46.7 35 35 A I E BC 16 73A 10 38,-4.0 38,-1.3 -2,-0.5 -19,-0.2 -0.801 360.0 360.0-105.2 148.9 -107.1 -44.3 -46.2 36 36 A R 0 0 69 -21,-1.4 -1,-0.1 -2,-0.3 5,-0.1 0.920 360.0 360.0 -67.0 360.0 -109.8 -43.7 -43.6 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 77 0, 0.0 34,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 170.5 -115.7 -42.7 -43.0 39 42 A E - 0 0 185 1,-0.0 32,-0.1 32,-0.0 0, 0.0 0.814 360.0 -46.4 -79.5 -33.3 -119.1 -42.9 -44.7 40 43 A G S S- 0 0 28 31,-0.2 31,-0.1 30,-0.1 32,-0.1 0.258 86.9 -92.4 172.8 17.3 -117.8 -43.8 -48.1 41 44 A V - 0 0 11 30,-0.1 5,-0.1 -5,-0.1 30,-0.1 0.868 54.3 -81.7 55.9 113.1 -114.9 -41.3 -48.6 42 45 A P >> - 0 0 57 0, 0.0 3,-1.4 0, 0.0 4,-1.3 -0.116 30.2-145.4 -44.5 122.0 -115.9 -38.1 -50.5 43 46 A S H 3> S+ 0 0 89 1,-0.3 4,-1.3 2,-0.2 5,-0.3 0.711 91.4 81.0 -63.4 -22.1 -116.0 -38.7 -54.3 44 47 A T H 34 S+ 0 0 96 1,-0.2 4,-0.5 2,-0.2 -1,-0.3 0.840 104.5 31.5 -52.9 -36.3 -114.8 -35.1 -54.7 45 48 A A H <> S+ 0 0 4 -3,-1.4 4,-3.7 2,-0.2 5,-0.3 0.807 105.2 73.3 -90.4 -36.6 -111.3 -36.4 -54.0 46 49 A I H X S+ 0 0 31 -4,-1.3 4,-1.0 1,-0.3 -2,-0.2 0.748 106.5 39.5 -49.7 -25.5 -111.9 -39.9 -55.5 47 50 A R H < S+ 0 0 201 -4,-1.3 4,-0.4 2,-0.2 -1,-0.3 0.744 112.7 55.3 -94.1 -29.2 -111.7 -38.0 -58.9 48 51 A E H > S+ 0 0 69 -4,-0.5 4,-1.1 -5,-0.3 3,-0.2 0.823 109.2 48.7 -69.9 -32.9 -108.9 -35.8 -57.7 49 52 A I H >X S+ 0 0 15 -4,-3.7 4,-1.3 1,-0.2 3,-0.6 0.948 102.6 59.4 -71.0 -49.6 -106.9 -38.9 -56.8 50 53 A S H 3< S+ 0 0 44 -4,-1.0 4,-0.4 -5,-0.3 -1,-0.2 0.671 102.8 57.8 -53.5 -16.5 -107.6 -40.5 -60.2 51 54 A L H >> S+ 0 0 113 -4,-0.4 3,-1.9 -3,-0.2 4,-0.6 0.913 99.1 54.0 -80.4 -46.4 -105.8 -37.5 -61.6 52 55 A L H X< S+ 0 0 33 -4,-1.1 3,-0.6 -3,-0.6 11,-0.3 0.752 96.6 70.0 -58.8 -22.6 -102.6 -38.0 -59.7 53 56 A K T 3< S+ 0 0 60 -4,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.829 100.4 45.6 -65.0 -30.7 -102.6 -41.5 -61.2 54 57 A E T <4 S+ 0 0 137 -3,-1.9 2,-1.9 -4,-0.4 -1,-0.3 0.562 87.4 98.8 -87.3 -9.5 -101.8 -39.9 -64.6 55 58 A L << + 0 0 14 -3,-0.6 2,-0.5 -4,-0.6 8,-0.2 -0.531 54.7 166.0 -79.1 78.1 -99.2 -37.6 -63.0 56 59 A N + 0 0 78 -2,-1.9 5,-0.1 6,-0.1 6,-0.1 -0.853 5.1 141.7-106.0 124.6 -96.1 -39.7 -64.0 57 60 A H > - 0 0 38 -2,-0.5 3,-2.0 3,-0.4 54,-0.0 -0.985 58.6-110.6-152.6 150.0 -92.6 -38.4 -63.8 58 61 A P T 3 S+ 0 0 89 0, 0.0 4,-0.1 0, 0.0 80,-0.1 0.753 119.2 46.8 -58.6 -21.2 -89.2 -40.0 -62.8 59 62 A N T 3 S+ 0 0 7 80,-0.1 81,-2.6 48,-0.1 2,-0.4 0.116 98.7 80.4-108.7 20.8 -89.1 -37.8 -59.7 60 63 A I B < S-e 140 0B 6 -3,-2.0 -3,-0.4 79,-0.3 2,-0.2 -0.998 88.6-115.0-124.6 127.8 -92.7 -38.5 -58.6 61 64 A V - 0 0 9 79,-3.0 2,-0.3 -2,-0.4 -2,-0.1 -0.459 42.0-113.6 -61.7 125.8 -93.5 -41.8 -56.8 62 65 A K - 0 0 101 -2,-0.2 16,-2.2 -4,-0.1 2,-1.0 -0.467 15.8-143.5 -70.3 129.5 -95.8 -43.7 -59.2 63 66 A L E +D 77 0A 9 -11,-0.3 14,-0.2 -2,-0.3 3,-0.1 -0.810 23.6 178.9 -89.9 103.5 -99.3 -44.2 -58.1 64 67 A L E + 0 0 32 12,-1.9 2,-0.3 -2,-1.0 -1,-0.2 0.939 57.4 3.8 -73.4 -49.6 -100.0 -47.7 -59.5 65 68 A D E -D 76 0A 79 11,-1.5 11,-3.5 2,-0.0 2,-0.5 -0.994 49.3-155.5-145.3 148.7 -103.5 -48.4 -58.4 66 69 A V E -D 75 0A 28 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.990 17.8-172.8-122.6 119.7 -106.4 -46.8 -56.6 67 70 A I E -D 74 0A 54 7,-3.0 7,-2.9 -2,-0.5 2,-0.6 -0.936 6.2-166.9-123.0 112.4 -108.9 -49.2 -54.9 68 71 A H E +D 73 0A 94 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.855 31.6 134.5 -97.6 115.3 -112.1 -47.9 -53.4 69 72 A T E > +D 72 0A 62 3,-3.3 3,-2.1 -2,-0.6 -2,-0.1 -0.951 55.3 1.7-166.0 143.6 -113.8 -50.4 -51.2 70 73 A E T 3 S- 0 0 158 -2,-0.3 3,-0.1 1,-0.3 -30,-0.1 0.862 123.2 -55.7 49.8 47.6 -115.6 -51.0 -47.9 71 74 A N T 3 S+ 0 0 71 1,-0.2 2,-0.3 -31,-0.1 -1,-0.3 0.397 122.4 104.9 70.8 -6.0 -115.3 -47.4 -46.6 72 75 A K E < - 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