==== 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 25-MAR-11 3R9D . 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) . 14815.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 60.5 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 . 21 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.2 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 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 81 0, 0.0 5,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -38.4 79.0 92.3 -12.3 2 2 A E + 0 0 142 1,-0.1 22,-0.1 3,-0.1 0, 0.0 0.832 360.0 49.9 -97.2 -40.7 79.2 95.8 -13.6 3 3 A N S S+ 0 0 91 20,-0.1 21,-1.7 21,-0.0 22,-0.4 0.598 115.3 60.9 -72.2 -8.3 77.4 95.6 -16.9 4 4 A F E S-A 23 0A 20 19,-0.2 2,-0.6 20,-0.1 19,-0.2 -0.935 72.6-151.3-121.8 143.2 74.7 93.9 -14.8 5 5 A Q E -A 22 0A 88 17,-1.6 17,-0.6 -2,-0.4 2,-0.1 -0.853 25.4-128.8-116.9 94.6 72.8 95.2 -11.9 6 6 A K E -A 21 0A 87 -2,-0.6 15,-0.3 -5,-0.3 3,-0.1 -0.164 29.7-179.7 -43.5 103.7 71.8 92.4 -9.5 7 7 A V E - 0 0 60 13,-2.2 2,-0.3 1,-0.3 14,-0.2 0.960 60.8 -20.1 -74.2 -54.8 68.1 93.1 -9.2 8 8 A E E -A 20 0A 123 12,-1.7 12,-3.4 0, 0.0 2,-0.4 -0.991 63.2-105.9-154.2 156.4 67.3 90.2 -6.8 9 9 A K E -A 19 0A 141 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.730 32.1-176.7 -84.0 130.0 68.7 86.9 -5.6 10 10 A I E - 0 0 81 8,-3.3 2,-0.3 -2,-0.4 9,-0.2 0.787 50.4 -46.6 -99.3 -34.0 66.6 84.1 -7.1 11 11 A G E -A 18 0A 26 7,-1.5 7,-1.4 2,-0.0 -1,-0.3 -0.962 47.3 -91.3-174.5-168.0 68.1 81.0 -5.6 12 12 A E E -A 17 0A 107 -2,-0.3 5,-0.2 5,-0.2 143,-0.0 -0.642 38.5-165.3-132.6 75.7 71.0 78.7 -4.5 13 13 A G - 0 0 16 3,-1.0 3,-0.1 -2,-0.3 -2,-0.0 0.019 38.8-102.1 -52.8 167.7 71.9 76.3 -7.2 14 14 A T S S+ 0 0 23 1,-0.2 -1,-0.1 142,-0.1 3,-0.1 0.374 123.5 35.2 -76.6 7.2 74.1 73.3 -6.4 15 15 A Y S S- 0 0 23 1,-0.5 21,-2.7 21,-0.1 2,-0.3 0.480 129.4 -35.4-132.2 -15.8 77.0 75.2 -8.0 16 16 A G E S- B 0 35A 3 19,-0.2 -3,-1.0 20,-0.1 -1,-0.5 -0.985 72.3 -60.2 174.4-176.7 76.3 78.9 -7.1 17 17 A V E -AB 12 34A 19 17,-0.6 17,-2.2 -2,-0.3 2,-0.5 -0.676 39.4-144.4 -91.9 145.3 73.8 81.6 -6.6 18 18 A V E -AB 11 33A 32 -7,-1.4 -8,-3.3 -2,-0.3 -7,-1.5 -0.925 18.1-170.4-110.8 130.9 71.3 82.7 -9.3 19 19 A Y E -AB 9 32A 38 13,-2.7 13,-3.2 -2,-0.5 2,-0.6 -0.885 25.5-128.3-120.5 152.3 70.4 86.4 -9.6 20 20 A K E +AB 8 31A 61 -12,-3.4 -13,-2.2 -2,-0.3 -12,-1.7 -0.870 47.2 168.0 -92.8 128.3 67.8 88.2 -11.6 21 21 A A E -AB 6 30A 0 9,-2.8 9,-3.4 -2,-0.6 2,-0.4 -0.939 32.3-131.6-142.2 164.2 69.7 91.0 -13.3 22 22 A R E -AB 5 29A 91 -17,-0.6 -17,-1.6 -2,-0.3 2,-1.3 -0.949 23.1-124.1-119.6 140.1 69.5 93.7 -16.0 23 23 A N E > -A 4 0A 16 5,-2.8 4,-3.8 -2,-0.4 5,-0.3 -0.689 19.8-151.3 -82.6 94.9 72.0 94.4 -18.7 24 24 A K T 4 S+ 0 0 110 -21,-1.7 -1,-0.2 -2,-1.3 -20,-0.1 0.484 94.2 41.6 -46.0 -2.9 72.7 98.1 -18.1 25 25 A L T 4 S+ 0 0 127 -22,-0.4 -1,-0.2 3,-0.1 -21,-0.1 0.767 125.5 26.7-112.2 -52.1 73.4 98.3 -21.8 26 26 A T T 4 S- 0 0 85 2,-0.1 -2,-0.2 -3,-0.1 3,-0.1 0.534 92.5-134.0 -91.1 -7.7 70.8 96.2 -23.6 27 27 A G < + 0 0 43 -4,-3.8 -3,-0.1 1,-0.2 2,-0.1 0.491 54.8 147.1 68.7 0.8 68.2 96.6 -20.9 28 28 A E - 0 0 73 -5,-0.3 -5,-2.8 -6,-0.1 2,-0.5 -0.439 46.7-133.2 -72.7 143.1 67.5 92.9 -21.1 29 29 A V E +B 22 0A 54 -7,-0.2 50,-0.7 -2,-0.1 2,-0.3 -0.843 37.5 167.4 -96.6 128.3 66.5 91.1 -17.9 30 30 A V E -BC 21 78A 0 -9,-3.4 -9,-2.8 -2,-0.5 2,-0.5 -0.817 40.4-111.0-136.7 174.4 68.4 87.9 -17.3 31 31 A A E -BC 20 77A 12 46,-2.7 46,-3.2 -2,-0.3 2,-0.6 -0.954 34.5-164.0-108.6 124.3 69.2 85.1 -14.9 32 32 A L E -BC 19 76A 1 -13,-3.2 -13,-2.7 -2,-0.5 2,-0.5 -0.940 4.0-163.1-118.0 120.1 72.8 85.3 -13.8 33 33 A K E -BC 18 75A 18 42,-2.6 42,-2.2 -2,-0.6 2,-0.6 -0.884 7.8-151.7-104.6 126.3 74.5 82.4 -12.1 34 34 A K E -BC 17 74A 36 -17,-2.2 -17,-0.6 -2,-0.5 2,-0.3 -0.850 21.6-135.9 -93.7 119.2 77.8 82.9 -10.3 35 35 A I E BC 16 73A 13 38,-3.5 38,-0.6 -2,-0.6 -19,-0.2 -0.583 360.0 360.0 -81.9 138.0 79.8 79.7 -10.3 36 36 A R 0 0 130 -21,-2.7 -1,-0.1 -2,-0.3 37,-0.1 0.974 360.0 360.0 -62.6 360.0 81.6 78.5 -7.2 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 99 0, 0.0 34,-0.1 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 -26.1 87.7 78.7 -7.1 39 42 A E - 0 0 187 32,-0.1 31,-0.0 0, 0.0 32,-0.0 0.268 360.0 -29.3-141.5 9.9 91.4 78.0 -7.7 40 43 A G S S- 0 0 52 31,-0.1 31,-0.1 2,-0.0 30,-0.1 0.185 79.9-112.8 162.7 -25.3 91.8 78.0 -11.5 41 44 A V - 0 0 24 30,-0.1 30,-0.1 1,-0.1 31,-0.1 0.976 34.7-108.6 66.6 88.1 88.6 77.0 -13.2 42 45 A P > - 0 0 88 0, 0.0 3,-1.6 0, 0.0 4,-0.4 -0.222 22.6-152.3 -48.2 114.5 89.1 73.7 -15.0 43 46 A S T >> S+ 0 0 67 1,-0.3 3,-1.9 2,-0.2 4,-0.9 0.847 87.5 78.9 -59.2 -35.6 89.1 74.5 -18.7 44 47 A T H 3> S+ 0 0 96 1,-0.3 4,-0.8 2,-0.2 -1,-0.3 0.767 90.1 56.8 -43.5 -30.3 87.7 71.0 -19.4 45 48 A A H <> S+ 0 0 3 -3,-1.6 4,-3.0 1,-0.2 -1,-0.3 0.826 89.1 70.1 -74.4 -34.1 84.3 72.3 -18.4 46 49 A I H <> S+ 0 0 66 -3,-1.9 4,-3.9 -4,-0.4 -1,-0.2 0.875 96.1 56.5 -52.3 -37.5 84.3 75.2 -20.9 47 50 A R H X S+ 0 0 135 -4,-0.9 4,-2.3 -3,-0.2 5,-0.3 0.970 108.1 45.7 -57.8 -53.8 83.9 72.4 -23.5 48 51 A E H X S+ 0 0 40 -4,-0.8 4,-1.5 1,-0.2 -2,-0.2 0.941 114.8 48.7 -53.0 -50.4 80.8 71.2 -21.7 49 52 A I H >X S+ 0 0 4 -4,-3.0 4,-1.8 1,-0.2 3,-0.5 0.939 107.8 55.3 -55.2 -50.9 79.6 74.8 -21.4 50 53 A S H 3X S+ 0 0 50 -4,-3.9 4,-1.8 1,-0.3 -1,-0.2 0.912 104.4 51.2 -49.6 -53.1 80.2 75.5 -25.1 51 54 A L H 3< S+ 0 0 109 -4,-2.3 -1,-0.3 1,-0.2 4,-0.2 0.865 108.1 57.4 -54.7 -34.9 78.1 72.6 -26.3 52 55 A L H X< S+ 0 0 28 -4,-1.5 3,-1.9 -3,-0.5 11,-0.3 0.941 102.6 49.6 -62.4 -51.1 75.4 74.1 -24.1 53 56 A K H 3< S+ 0 0 64 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.856 111.2 51.5 -57.1 -36.6 75.4 77.5 -25.7 54 57 A E T 3< S+ 0 0 131 -4,-1.8 2,-0.5 -5,-0.2 -1,-0.3 0.463 88.8 100.9 -79.8 -2.3 75.0 75.8 -29.1 55 58 A L < + 0 0 16 -3,-1.9 2,-0.4 -4,-0.2 8,-0.3 -0.719 51.9 179.3 -83.8 129.0 72.1 73.8 -27.8 56 59 A N + 0 0 98 -2,-0.5 5,-0.1 6,-0.1 -3,-0.0 -0.876 16.7 134.8-140.4 109.9 68.9 75.3 -29.0 57 60 A H > - 0 0 39 -2,-0.4 3,-2.0 3,-0.4 -2,-0.0 -0.992 57.0-119.3-149.9 141.7 65.5 73.8 -28.2 58 61 A P T 3 S+ 0 0 88 0, 0.0 80,-0.1 0, 0.0 4,-0.1 0.705 112.9 50.1 -56.3 -20.0 62.2 75.4 -27.0 59 62 A N T 3 S+ 0 0 6 80,-0.1 81,-2.6 78,-0.1 2,-0.4 0.185 95.9 78.4-108.9 21.3 62.3 73.4 -23.8 60 63 A I B < S-e 140 0B 11 -3,-2.0 -3,-0.4 79,-0.3 81,-0.2 -0.997 88.2-112.4-127.0 127.6 65.8 74.1 -22.7 61 64 A V - 0 0 12 79,-2.6 2,-0.4 -2,-0.4 -2,-0.1 -0.352 40.0-116.4 -57.8 131.3 66.6 77.4 -21.0 62 65 A K - 0 0 95 -4,-0.1 16,-2.3 1,-0.0 2,-0.8 -0.591 14.8-142.3 -78.4 129.8 68.9 79.4 -23.4 63 66 A L E -D 77 0A 9 -2,-0.4 14,-0.3 -8,-0.3 3,-0.1 -0.835 22.8-179.1 -89.0 111.7 72.4 80.1 -22.2 64 67 A L E + 0 0 34 12,-2.8 2,-0.3 -2,-0.8 13,-0.2 0.913 57.8 2.3 -81.1 -48.5 73.0 83.6 -23.6 65 68 A D E -D 76 0A 71 11,-1.6 11,-3.3 2,-0.0 2,-0.4 -0.991 54.0-152.7-144.4 150.6 76.5 84.4 -22.5 66 69 A V E -D 75 0A 51 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.991 14.5-171.2-124.5 128.9 79.4 82.8 -20.6 67 70 A I E -D 74 0A 61 7,-3.2 7,-3.3 -2,-0.4 2,-0.6 -0.925 6.0-171.2-131.3 111.1 81.9 84.9 -18.7 68 71 A H E +D 73 0A 100 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.876 23.5 147.8-100.2 118.5 85.1 83.5 -17.2 69 72 A T E > -D 72 0A 58 3,-3.2 3,-0.9 -2,-0.6 -2,-0.0 -0.844 62.7 -20.3-157.4 115.0 87.0 86.0 -15.0 70 73 A E T 3 S- 0 0 150 -2,-0.3 3,-0.1 1,-0.3 -29,-0.1 0.964 121.5 -46.6 54.3 71.5 89.1 85.4 -11.9 71 74 A N T 3 S+ 0 0 66 1,-0.2 2,-0.5 -31,-0.1 -1,-0.3 0.501 121.3 112.5 54.6 -0.7 88.1 82.0 -10.6 72 75 A K E < - 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