==== 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 11-MAR-11 3R1Q . 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) . 14927.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 189 64.3 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 . 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 . 24 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 12.9 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 0 135 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-123.9 -79.4 -60.3 -11.6 2 2 A E - 0 0 152 2,-0.2 22,-0.0 0, 0.0 0, 0.0 0.510 360.0 -14.2-116.9 -95.0 -80.3 -60.6 -15.4 3 3 A N S S+ 0 0 76 21,-0.1 21,-2.9 20,-0.1 22,-0.6 0.349 121.5 80.1 -97.4 3.8 -77.5 -60.2 -18.0 4 4 A F E -A 23 0A 30 19,-0.3 2,-0.6 20,-0.1 -2,-0.2 -0.935 58.2-163.2-118.0 136.6 -75.2 -58.7 -15.4 5 5 A Q E -A 22 0A 71 17,-2.4 17,-1.9 -2,-0.4 2,-0.1 -0.965 28.4-125.7-117.0 112.7 -73.0 -60.4 -12.8 6 6 A K E -A 21 0A 88 -2,-0.6 15,-0.3 15,-0.2 3,-0.1 -0.366 26.9-179.3 -60.4 126.6 -71.8 -58.0 -10.1 7 7 A V E - 0 0 50 13,-3.2 2,-0.3 1,-0.4 14,-0.2 0.876 62.4 -34.2 -91.7 -49.6 -68.0 -58.1 -9.8 8 8 A E E -A 20 0A 129 12,-1.4 12,-2.9 3,-0.0 2,-0.7 -0.968 60.8 -94.6-163.7 168.8 -67.6 -55.6 -6.9 9 9 A K E -A 19 0A 117 -2,-0.3 10,-0.3 10,-0.3 3,-0.1 -0.870 29.1-168.9 -96.1 116.4 -69.0 -52.4 -5.5 10 10 A I E - 0 0 87 8,-1.9 2,-0.3 -2,-0.7 9,-0.2 0.646 53.7 -86.4 -79.3 -17.1 -67.0 -49.5 -6.9 11 11 A G E -A 18 0A 28 7,-1.5 7,-3.0 -3,-0.1 2,-0.3 -0.976 44.8 -67.3 147.5-159.9 -68.6 -47.1 -4.4 12 12 A E E -A 17 0A 98 -2,-0.3 5,-0.3 5,-0.3 21,-0.0 -0.786 48.9-162.9-138.5 91.7 -71.6 -44.8 -3.9 13 13 A G - 0 0 21 3,-1.1 5,-0.0 -2,-0.3 -2,-0.0 0.345 43.6 -76.9 -58.5-166.9 -71.7 -41.9 -6.3 14 14 A T S S+ 0 0 25 1,-0.1 -1,-0.1 142,-0.1 140,-0.1 0.397 130.3 29.3 -78.6 2.6 -73.7 -38.7 -6.0 15 15 A Y S S- 0 0 38 1,-0.5 21,-1.0 19,-0.1 2,-0.3 0.629 126.1 -38.9-127.1 -45.3 -76.9 -40.5 -7.2 16 16 A G S S- 0 0 2 19,-0.2 -3,-1.1 20,-0.1 -1,-0.5 -0.911 77.6 -45.1-165.9-169.5 -76.7 -44.1 -6.1 17 17 A V E -A 12 0A 27 17,-0.3 17,-2.5 -5,-0.3 2,-0.4 -0.362 47.7-146.9 -73.9 155.6 -74.4 -47.2 -5.6 18 18 A V E -AB 11 33A 24 -7,-3.0 -8,-1.9 15,-0.2 -7,-1.5 -0.989 13.6-173.6-129.1 133.4 -72.0 -48.2 -8.3 19 19 A Y E -AB 9 32A 42 13,-2.5 13,-3.4 -2,-0.4 2,-0.5 -0.926 26.7-129.7-125.3 148.0 -70.9 -51.7 -9.2 20 20 A K E +AB 8 31A 47 -12,-2.9 -13,-3.2 -2,-0.3 -12,-1.4 -0.844 45.5 178.9 -89.4 131.1 -68.3 -53.1 -11.5 21 21 A A E -AB 6 30A 0 9,-3.1 9,-3.2 -2,-0.5 2,-0.4 -0.939 28.1-138.0-137.5 160.0 -70.2 -55.7 -13.5 22 22 A R E -AB 5 29A 80 -17,-1.9 -17,-2.4 -2,-0.3 2,-0.8 -0.970 24.3-123.8-119.3 132.2 -69.8 -58.1 -16.3 23 23 A N E > -A 4 0A 21 5,-2.8 4,-2.8 -2,-0.4 -19,-0.3 -0.641 19.1-149.1 -72.1 109.3 -72.3 -58.7 -19.1 24 24 A K T 4 S+ 0 0 115 -21,-2.9 -1,-0.2 -2,-0.8 -20,-0.1 0.778 94.6 41.5 -51.3 -26.6 -72.9 -62.4 -18.7 25 25 A L T 4 S+ 0 0 135 -22,-0.6 -1,-0.2 3,-0.1 -21,-0.1 0.957 125.7 25.2 -86.5 -62.4 -73.6 -62.4 -22.5 26 26 A T T 4 S- 0 0 95 2,-0.1 -2,-0.2 1,-0.0 3,-0.1 0.644 93.1-132.8 -79.8 -17.3 -71.0 -60.1 -24.2 27 27 A G < + 0 0 38 -4,-2.8 -3,-0.1 1,-0.3 2,-0.1 0.490 53.6 149.8 77.2 1.4 -68.4 -60.6 -21.4 28 28 A E - 0 0 83 -5,-0.1 -5,-2.8 -6,-0.1 2,-0.5 -0.424 44.2-133.7 -71.0 143.9 -67.9 -56.8 -21.3 29 29 A V E +B 22 0A 55 -7,-0.2 50,-0.7 -3,-0.1 2,-0.3 -0.850 37.1 164.7 -98.4 130.3 -66.9 -55.3 -18.0 30 30 A V E -BC 21 78A 0 -9,-3.2 -9,-3.1 -2,-0.5 2,-0.5 -0.842 41.0-110.2-139.5 172.3 -68.8 -52.1 -17.2 31 31 A A E -BC 20 77A 14 46,-2.2 46,-2.7 -2,-0.3 2,-0.6 -0.956 31.8-160.0-108.8 125.8 -69.7 -49.7 -14.3 32 32 A L E -BC 19 76A 11 -13,-3.4 -13,-2.5 -2,-0.5 2,-0.6 -0.932 3.2-164.6-112.2 117.4 -73.3 -50.0 -13.3 33 33 A K E -BC 18 75A 7 42,-3.0 42,-2.6 -2,-0.6 2,-0.7 -0.898 8.1-151.7-106.3 121.2 -74.8 -47.1 -11.5 34 34 A K E - C 0 74A 56 -17,-2.5 2,-0.4 -2,-0.6 -17,-0.3 -0.823 16.8-144.1 -91.1 115.6 -78.2 -47.7 -9.7 35 35 A I E C 0 73A 18 38,-4.0 38,-0.8 -2,-0.7 -19,-0.2 -0.677 360.0 360.0 -85.7 132.0 -80.1 -44.4 -9.5 36 36 A R 0 0 135 -21,-1.0 -1,-0.1 -2,-0.4 -20,-0.1 0.832 360.0 360.0 -50.1 360.0 -82.1 -43.7 -6.4 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 83 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -24.0 -86.8 -42.5 -5.9 39 42 A E + 0 0 169 33,-0.0 -3,-0.0 0, 0.0 33,-0.0 0.395 360.0 23.5-146.2 -15.4 -90.2 -44.0 -6.6 40 43 A G S S- 0 0 54 2,-0.0 31,-0.0 0, 0.0 32,-0.0 0.706 78.4-153.3-122.7 -48.0 -91.3 -42.4 -9.9 41 44 A V - 0 0 23 32,-0.0 31,-0.0 2,-0.0 5,-0.0 0.873 32.7 -95.4 66.2 107.5 -88.4 -41.1 -11.9 42 45 A P > - 0 0 72 0, 0.0 4,-1.6 0, 0.0 5,-0.1 -0.200 19.3-146.0 -52.9 133.1 -89.1 -38.2 -14.3 43 46 A S H > S+ 0 0 60 1,-0.2 4,-1.1 2,-0.2 5,-0.1 0.702 101.9 61.0 -73.2 -18.9 -89.9 -39.2 -17.9 44 47 A T H > S+ 0 0 83 2,-0.2 4,-2.2 1,-0.1 -1,-0.2 0.906 101.4 51.7 -72.0 -42.5 -88.2 -36.0 -18.8 45 48 A A H > S+ 0 0 0 1,-0.2 4,-3.6 2,-0.2 5,-0.3 0.959 106.3 51.9 -58.3 -56.0 -84.9 -37.1 -17.3 46 49 A I H X S+ 0 0 37 -4,-1.6 4,-2.2 1,-0.2 -1,-0.2 0.821 110.2 51.0 -52.9 -33.8 -84.9 -40.5 -19.1 47 50 A R H X S+ 0 0 146 -4,-1.1 4,-1.1 2,-0.2 -1,-0.2 0.950 114.2 41.8 -69.9 -48.6 -85.4 -38.6 -22.4 48 51 A E H >X S+ 0 0 51 -4,-2.2 4,-1.1 2,-0.2 3,-0.7 0.925 115.3 50.7 -63.3 -45.5 -82.5 -36.2 -21.8 49 52 A I H >X S+ 0 0 0 -4,-3.6 3,-1.3 1,-0.3 4,-0.6 0.946 104.6 57.5 -57.0 -49.2 -80.3 -38.9 -20.4 50 53 A S H >< S+ 0 0 53 -4,-2.2 3,-0.8 -5,-0.3 -1,-0.3 0.799 100.9 58.9 -51.6 -30.6 -81.0 -41.0 -23.5 51 54 A L H X< S+ 0 0 112 -4,-1.1 3,-2.0 -3,-0.7 4,-0.3 0.865 94.9 62.8 -67.8 -36.3 -79.7 -38.1 -25.5 52 55 A L H X< S+ 0 0 20 -3,-1.3 3,-1.2 -4,-1.1 11,-0.4 0.671 84.5 75.8 -63.4 -17.8 -76.3 -38.4 -23.7 53 56 A K T << S+ 0 0 59 -3,-0.8 -1,-0.3 -4,-0.6 -2,-0.2 0.760 92.5 55.8 -64.6 -22.8 -75.9 -41.8 -25.2 54 57 A E T < S+ 0 0 136 -3,-2.0 2,-1.7 -4,-0.2 -1,-0.3 0.614 78.9 104.2 -82.9 -14.3 -75.1 -40.0 -28.4 55 58 A L < + 0 0 20 -3,-1.2 2,-0.6 -4,-0.3 8,-0.3 -0.507 50.0 169.7 -72.3 85.7 -72.3 -38.0 -26.7 56 59 A N + 0 0 113 -2,-1.7 5,-0.1 6,-0.1 -3,-0.0 -0.894 10.4 135.0-107.3 121.0 -69.2 -39.8 -28.1 57 60 A H > - 0 0 30 -2,-0.6 3,-1.9 3,-0.5 54,-0.0 -0.971 59.2-116.8-156.5 146.0 -65.7 -38.4 -27.6 58 61 A P T 3 S+ 0 0 85 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.723 115.5 48.8 -60.1 -21.3 -62.4 -40.1 -26.6 59 62 A N T 3 S+ 0 0 8 80,-0.1 81,-2.5 48,-0.1 2,-0.4 0.076 97.8 80.2-108.1 24.3 -62.3 -37.9 -23.5 60 63 A I B < S-e 140 0B 8 -3,-1.9 -3,-0.5 79,-0.3 2,-0.2 -0.992 86.4-116.2-131.4 123.3 -65.8 -38.6 -22.3 61 64 A V - 0 0 11 79,-2.5 81,-0.2 -2,-0.4 82,-0.2 -0.399 41.0-116.0 -57.0 119.9 -66.8 -41.8 -20.5 62 65 A K - 0 0 86 -2,-0.2 16,-2.4 1,-0.1 2,-1.0 -0.375 14.5-143.1 -66.5 131.0 -69.2 -43.6 -22.8 63 66 A L E -D 77 0A 10 -11,-0.4 14,-0.2 -8,-0.3 3,-0.1 -0.859 21.6-178.2 -93.7 104.2 -72.8 -44.0 -21.5 64 67 A L E - 0 0 31 12,-1.9 2,-0.3 -2,-1.0 13,-0.2 0.857 57.2 -5.5 -73.5 -40.3 -73.6 -47.4 -23.0 65 68 A D E -D 76 0A 82 11,-1.6 11,-2.9 2,-0.0 2,-0.5 -0.998 44.6-149.9-159.1 156.2 -77.2 -47.7 -21.7 66 69 A V E -D 75 0A 26 -2,-0.3 2,-0.6 9,-0.2 9,-0.2 -0.998 23.1-168.1-126.1 120.8 -80.0 -46.3 -19.7 67 70 A I E -D 74 0A 54 7,-3.1 7,-2.3 -2,-0.5 2,-0.8 -0.924 10.7-174.3-122.3 112.3 -82.3 -48.9 -18.2 68 71 A H E +D 73 0A 74 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.876 34.0 132.1-103.9 101.6 -85.6 -47.9 -16.6 69 72 A T E > +D 72 0A 73 3,-1.9 3,-2.7 -2,-0.8 -2,-0.1 -0.944 59.2 26.7-144.4 162.5 -87.2 -51.0 -15.2 70 73 A E T 3 S- 0 0 151 1,-0.3 3,-0.1 -2,-0.3 -1,-0.1 0.760 128.4 -75.6 53.1 19.7 -88.7 -52.0 -11.8 71 74 A N T 3 S+ 0 0 106 1,-0.2 2,-0.3 -31,-0.0 -1,-0.3 0.852 113.6 105.3 59.3 37.2 -89.5 -48.3 -11.9 72 75 A K E < - D 0 69A 71 -3,-2.7 -3,-1.9 -5,-0.1 2,-0.5 -0.961 69.1-114.0-141.4 155.4 -85.8 -47.5 -11.0 73 76 A L E -CD 35 68A 1 -38,-0.8 -38,-4.0 -2,-0.3 2,-0.4 -0.820 22.9-174.8-106.7 130.0 -82.9 -46.2 -13.2 74 77 A Y E -CD 34 67A 60 -7,-2.3 -7,-3.1 -2,-0.5 2,-0.5 -0.962 7.0-162.3-118.3 129.7 -79.7 -48.0 -14.2 75 78 A L E -CD 33 66A 1 -42,-2.6 -42,-3.0 -2,-0.4 2,-0.6 -0.948 5.5-157.5-112.2 129.1 -76.9 -46.3 -16.0 76 79 A V E -CD 32 65A 3 -11,-2.9 -12,-1.9 -2,-0.5 -11,-1.6 -0.942 16.7-178.4-110.4 121.2 -74.3 -48.5 -17.8 77 80 A F E -CD 31 63A 21 -46,-2.7 -46,-2.2 -2,-0.6 -14,-0.2 -0.838 36.1 -98.7-118.7 154.6 -70.9 -46.8 -18.5 78 81 A E E -C 30 0A 49 -16,-2.4 2,-0.3 -2,-0.3 -48,-0.2 -0.423 53.2-115.4 -64.4 147.4 -67.7 -47.9 -20.1 79 82 A F - 0 0 43 -50,-0.7 2,-0.4 -2,-0.1 -1,-0.1 -0.709 32.9-179.4 -97.1 138.1 -65.4 -48.9 -17.3 80 83 A L - 0 0 16 -2,-0.3 53,-0.1 53,-0.1 52,-0.0 -0.982 26.8-133.1-130.3 143.1 -62.0 -47.3 -16.3 81 84 A H S S+ 0 0 107 -2,-0.4 2,-0.3 51,-0.2 52,-0.1 0.647 76.6 21.4 -73.2 -21.2 -59.9 -48.6 -13.5 82 85 A Q E -F 132 0B 15 50,-1.2 50,-2.9 4,-0.0 2,-0.3 -0.989 60.3-136.9-149.6 156.9 -59.0 -45.5 -11.6 83 86 A D E > -F 131 0B 48 -2,-0.3 4,-2.0 48,-0.3 48,-0.2 -0.743 31.6-113.1-110.6 162.9 -60.1 -41.9 -10.9 84 87 A L H > S+ 0 0 0 46,-2.7 4,-2.9 43,-1.1 44,-0.2 0.788 112.6 61.6 -66.0 -28.6 -57.9 -38.8 -10.6 85 88 A K H > S+ 0 0 98 42,-0.7 4,-2.1 45,-0.3 -1,-0.2 0.961 109.0 41.8 -63.3 -47.1 -58.6 -38.3 -6.9 86 89 A K H > S+ 0 0 121 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.908 114.9 51.2 -65.7 -40.6 -57.0 -41.7 -6.1 87 90 A F H X S+ 0 0 7 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.904 109.5 50.4 -62.8 -42.6 -54.2 -41.1 -8.6 88 91 A M H < S+ 0 0 18 -4,-2.9 4,-0.3 2,-0.2 -1,-0.2 0.909 110.6 48.9 -62.8 -41.1 -53.4 -37.7 -7.0 89 92 A D H >< S+ 0 0 103 -4,-2.1 3,-1.4 1,-0.2 4,-0.3 0.938 111.8 49.7 -63.2 -44.6 -53.3 -39.3 -3.5 90 93 A A H 3< S+ 0 0 78 -4,-2.6 3,-0.3 1,-0.3 -1,-0.2 0.776 114.2 45.4 -64.2 -26.5 -51.0 -42.0 -4.8 91 94 A S T >X S+ 0 0 15 -4,-1.6 4,-3.9 1,-0.2 3,-0.5 0.332 81.8 107.9 -98.2 6.0 -48.8 -39.4 -6.4 92 95 A A T <4 S+ 0 0 47 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.1 0.805 73.7 53.1 -53.8 -38.6 -48.8 -37.1 -3.4 93 96 A L T 34 S+ 0 0 170 -3,-0.3 -1,-0.2 -4,-0.3 -2,-0.1 0.860 129.1 15.7 -66.9 -38.3 -45.2 -37.8 -2.3 94 97 A T T <4 S- 0 0 112 -3,-0.5 -2,-0.2 -4,-0.1 -1,-0.2 0.639 104.1-128.3-110.1 -24.3 -43.6 -37.0 -5.7 95 98 A G < - 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