==== 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 23-MAR-11 3R7Y . 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) . 15084.0 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 . 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 . 18 6.1 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 . 79 26.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.0 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 2 0 0 1 1 1 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 . 1 1 1 1 1 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 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 62 0, 0.0 5,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-138.6 133.0 57.6 -47.5 2 2 A E + 0 0 159 3,-0.1 3,-0.0 1,-0.0 0, 0.0 0.627 360.0 52.5-115.1 -22.3 133.4 61.1 -49.1 3 3 A N S S+ 0 0 94 1,-0.1 21,-2.2 21,-0.1 22,-0.5 0.329 107.3 66.8 -93.7 4.5 131.4 60.6 -52.3 4 4 A F E -A 23 0A 20 19,-0.2 2,-0.6 20,-0.1 19,-0.2 -0.983 69.3-148.5-133.8 126.1 128.5 59.3 -50.3 5 5 A Q E -A 22 0A 95 17,-1.9 17,-2.0 -2,-0.4 2,-0.4 -0.811 30.8-125.6 -89.8 122.0 126.2 61.1 -47.8 6 6 A K E -A 21 0A 110 -2,-0.6 15,-0.3 15,-0.2 3,-0.1 -0.553 28.2-177.6 -69.3 120.4 125.1 58.5 -45.2 7 7 A V E - 0 0 57 13,-2.8 2,-0.3 -2,-0.4 14,-0.2 0.831 62.0 -35.7 -87.5 -36.4 121.4 58.6 -45.1 8 8 A E E -A 20 0A 110 12,-1.5 12,-3.2 3,-0.0 2,-0.6 -0.950 60.2 -93.2-176.9 160.9 121.0 56.0 -42.4 9 9 A K E -A 19 0A 105 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.793 32.5-169.7 -86.1 123.3 122.4 52.8 -40.9 10 10 A I E - 0 0 60 8,-2.4 2,-0.3 -2,-0.6 9,-0.2 0.870 54.9 -68.4 -80.5 -40.3 120.4 50.0 -42.6 11 11 A G E -A 18 0A 24 7,-1.7 7,-2.8 -3,-0.1 2,-0.7 -0.991 52.0 -65.4 172.8-174.4 121.8 47.4 -40.3 12 12 A E E -A 17 0A 98 -2,-0.3 5,-0.2 5,-0.2 143,-0.0 -0.911 50.6-155.2-103.9 111.2 124.7 45.3 -39.0 13 13 A G - 0 0 13 3,-2.4 143,-0.4 -2,-0.7 144,-0.3 -0.198 30.8-104.2 -79.7 176.2 125.8 42.9 -41.8 14 14 A T S S+ 0 0 25 1,-0.2 142,-0.2 141,-0.1 3,-0.1 0.670 123.4 29.2 -74.8 -14.5 127.6 39.6 -41.3 15 15 A Y S S- 0 0 18 1,-0.4 21,-0.9 140,-0.1 2,-0.3 0.579 132.4 -40.5-116.8 -20.3 130.9 41.3 -42.4 16 16 A G S S- 0 0 4 19,-0.2 -3,-2.4 20,-0.1 -1,-0.4 -0.981 80.0 -42.9 173.7-178.4 130.3 44.9 -41.3 17 17 A V E -A 12 0A 19 -2,-0.3 17,-2.2 -5,-0.2 2,-0.5 -0.354 47.0-148.2 -70.2 149.9 127.9 47.8 -41.0 18 18 A V E -AB 11 33A 28 -7,-2.8 -8,-2.4 15,-0.2 -7,-1.7 -0.985 13.8-169.1-122.7 128.1 125.6 48.6 -43.9 19 19 A Y E -AB 9 32A 45 13,-2.8 13,-3.3 -2,-0.5 2,-0.5 -0.855 24.5-131.0-116.2 150.9 124.5 52.1 -44.7 20 20 A K E +AB 8 31A 41 -12,-3.2 -13,-2.8 -2,-0.3 -12,-1.5 -0.857 45.5 175.4 -91.3 132.7 121.8 53.6 -47.0 21 21 A A E -AB 6 30A 0 9,-2.6 9,-2.9 -2,-0.5 2,-0.5 -0.973 31.5-131.6-143.7 157.9 123.7 56.3 -48.9 22 22 A R E -AB 5 29A 91 -17,-2.0 -17,-1.9 -2,-0.3 2,-0.9 -0.938 25.0-125.4-113.0 127.8 123.3 58.8 -51.7 23 23 A N E > -A 4 0A 27 5,-3.8 4,-3.0 -2,-0.5 -19,-0.2 -0.602 20.6-152.6 -70.3 107.4 125.9 59.1 -54.4 24 24 A K T 4 S+ 0 0 121 -21,-2.2 -1,-0.2 -2,-0.9 -20,-0.1 0.792 90.0 44.2 -53.0 -32.0 126.6 62.8 -54.2 25 25 A L T 4 S+ 0 0 162 -22,-0.5 -1,-0.2 1,-0.1 -21,-0.1 0.867 128.4 22.4 -85.4 -38.1 127.6 63.0 -57.8 26 26 A T T 4 S- 0 0 86 2,-0.1 -2,-0.2 -3,-0.1 -1,-0.1 0.452 93.6-131.3-107.7 -3.5 124.9 61.0 -59.5 27 27 A G < + 0 0 40 -4,-3.0 -3,-0.1 1,-0.2 2,-0.0 0.410 55.6 146.4 69.8 -4.7 122.2 61.3 -56.8 28 28 A E - 0 0 85 -5,-0.2 -5,-3.8 -6,-0.1 2,-0.5 -0.367 45.7-134.4 -66.7 144.2 121.6 57.6 -56.8 29 29 A V E +B 22 0A 54 -7,-0.3 50,-0.6 -3,-0.1 -7,-0.2 -0.885 37.0 162.2-102.0 127.8 120.7 56.0 -53.5 30 30 A V E -BC 21 78A 2 -9,-2.9 -9,-2.6 -2,-0.5 2,-0.5 -0.741 41.9-103.2-135.2 179.7 122.5 52.7 -52.8 31 31 A A E -BC 20 77A 14 46,-2.7 46,-3.0 -2,-0.2 2,-0.5 -0.949 33.1-157.0-110.0 132.0 123.5 50.3 -50.0 32 32 A L E -BC 19 76A 2 -13,-3.3 -13,-2.8 -2,-0.5 2,-0.5 -0.953 5.5-165.2-117.2 119.6 127.1 50.7 -48.8 33 33 A K E -BC 18 75A 10 42,-2.9 42,-2.3 -2,-0.5 2,-0.7 -0.903 8.4-154.5-109.6 122.6 128.7 47.7 -47.1 34 34 A K E - C 0 74A 52 -17,-2.2 2,-0.3 -2,-0.5 40,-0.2 -0.843 19.4-152.1 -94.4 115.2 132.0 48.1 -45.1 35 35 A I E C 0 73A 7 38,-3.5 38,-0.9 -2,-0.7 -19,-0.2 -0.666 360.0 360.0 -93.2 146.2 133.8 44.8 -45.1 36 36 A R 0 0 167 -21,-0.9 -1,-0.2 -2,-0.3 -20,-0.1 0.375 360.0 360.0 -9.4 360.0 136.2 43.6 -42.3 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 0 128 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 88.5 142.4 41.9 -40.9 39 42 A E - 0 0 197 0, 0.0 32,-0.0 0, 0.0 0, 0.0 -0.286 360.0 -25.0-148.0 58.7 145.7 43.3 -42.4 40 43 A G S S- 0 0 35 31,-0.3 31,-0.1 2,-0.1 32,-0.1 0.153 90.7 -96.2 127.4 -23.8 145.3 44.4 -46.0 41 44 A V - 0 0 33 -5,-0.1 5,-0.1 30,-0.1 31,-0.0 0.818 47.0 -88.5 75.2 109.7 142.4 42.5 -47.6 42 45 A P >> - 0 0 85 0, 0.0 4,-1.6 0, 0.0 3,-0.7 -0.211 27.5-144.7 -49.4 119.1 143.3 39.3 -49.6 43 46 A S H 3> S+ 0 0 58 1,-0.3 4,-1.5 2,-0.2 5,-0.1 0.745 101.2 61.3 -59.6 -22.3 144.0 40.2 -53.2 44 47 A T H 3> S+ 0 0 90 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.900 101.0 52.6 -70.2 -39.9 142.3 36.9 -54.1 45 48 A A H <> S+ 0 0 3 -3,-0.7 4,-3.0 1,-0.2 5,-0.2 0.918 107.5 51.3 -61.5 -44.6 139.1 38.0 -52.5 46 49 A I H X S+ 0 0 34 -4,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.845 108.8 50.0 -64.4 -33.9 139.1 41.3 -54.6 47 50 A R H X S+ 0 0 144 -4,-1.5 4,-1.4 2,-0.2 -1,-0.2 0.927 114.4 46.1 -69.3 -41.8 139.6 39.4 -57.9 48 51 A E H X S+ 0 0 60 -4,-2.1 4,-0.7 2,-0.2 -2,-0.2 0.918 114.2 45.9 -65.0 -47.8 136.7 37.1 -57.0 49 52 A I H >< S+ 0 0 0 -4,-3.0 3,-2.2 1,-0.2 4,-0.4 0.952 108.3 56.3 -61.3 -49.4 134.4 39.8 -55.8 50 53 A S H >< S+ 0 0 49 -4,-2.2 3,-1.9 1,-0.3 4,-0.2 0.849 98.8 63.2 -50.6 -37.7 135.1 42.0 -58.8 51 54 A L H >< S+ 0 0 95 -4,-1.4 3,-1.4 1,-0.3 -1,-0.3 0.805 92.2 65.0 -56.8 -32.6 134.0 39.0 -60.9 52 55 A L G X< S+ 0 0 23 -3,-2.2 3,-1.2 -4,-0.7 11,-0.4 0.613 79.1 79.6 -69.3 -14.0 130.5 39.4 -59.4 53 56 A K G < S+ 0 0 72 -3,-1.9 -1,-0.3 -4,-0.4 -2,-0.2 0.699 95.0 50.6 -65.9 -16.8 130.0 42.8 -61.0 54 57 A E G < S+ 0 0 159 -3,-1.4 2,-1.8 -4,-0.2 -1,-0.3 0.490 82.4 96.2 -97.1 -7.2 129.2 40.8 -64.1 55 58 A L < + 0 0 16 -3,-1.2 2,-0.5 -4,-0.2 8,-0.2 -0.532 58.2 165.5 -84.7 76.2 126.7 38.5 -62.4 56 59 A N + 0 0 79 -2,-1.8 5,-0.1 6,-0.1 -3,-0.0 -0.817 6.5 141.1-105.4 128.4 123.6 40.6 -63.4 57 60 A H > - 0 0 41 -2,-0.5 3,-2.3 3,-0.4 54,-0.0 -0.982 57.4-112.0-157.4 146.5 119.9 39.4 -63.3 58 61 A P T 3 S+ 0 0 92 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.723 118.3 48.2 -55.5 -22.0 116.6 41.0 -62.3 59 62 A N T 3 S+ 0 0 10 80,-0.1 81,-2.7 48,-0.1 2,-0.4 0.159 97.7 81.5-107.1 22.0 116.4 38.8 -59.2 60 63 A I B < S-e 140 0B 8 -3,-2.3 -3,-0.4 79,-0.3 2,-0.3 -0.993 87.3-115.2-126.6 126.1 120.0 39.4 -58.0 61 64 A V - 0 0 9 79,-2.4 2,-0.2 -2,-0.4 81,-0.2 -0.441 43.7-116.7 -58.9 119.6 120.8 42.5 -56.0 62 65 A K - 0 0 99 -2,-0.3 16,-2.4 -4,-0.1 2,-0.9 -0.412 13.1-139.5 -70.3 130.4 123.2 44.4 -58.3 63 66 A L E -D 77 0A 9 -11,-0.4 14,-0.2 14,-0.2 3,-0.1 -0.794 23.1-179.8 -85.5 109.3 126.8 44.9 -57.2 64 67 A L E - 0 0 39 12,-2.4 2,-0.3 -2,-0.9 13,-0.2 0.850 57.8 -9.7 -81.3 -35.9 127.5 48.4 -58.5 65 68 A D E -D 76 0A 82 11,-1.6 11,-3.0 2,-0.0 2,-0.4 -0.994 45.7-144.9-164.2 155.9 131.1 48.8 -57.3 66 69 A V E -D 75 0A 32 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.994 22.0-170.9-123.9 125.6 133.9 47.4 -55.3 67 70 A I E +D 74 0A 34 7,-2.9 7,-2.9 -2,-0.4 -2,-0.0 -0.966 20.0 161.7-126.8 119.8 136.2 49.9 -53.6 68 71 A H > + 0 0 53 -2,-0.5 4,-2.2 5,-0.2 3,-0.4 0.787 33.0 127.2-100.5 -38.6 139.5 48.9 -51.9 69 72 A T T >4 S+ 0 0 94 1,-0.2 3,-0.6 2,-0.2 -2,-0.0 0.297 71.0 30.4 -22.7 142.7 141.3 52.3 -51.6 70 73 A E T 34 S- 0 0 161 1,-0.2 -1,-0.2 3,-0.0 3,-0.1 0.548 127.7 -84.2 74.5 9.9 142.7 53.3 -48.2 71 74 A N T 34 S+ 0 0 117 -3,-0.4 2,-0.3 1,-0.3 -31,-0.3 0.897 103.6 109.2 57.0 47.6 143.0 49.6 -47.5 72 75 A K << - 0 0 62 -4,-2.2 2,-0.5 -3,-0.6 -1,-0.3 -0.875 66.0-125.4-137.1 160.4 139.4 49.1 -46.5 73 76 A L E +C 35 0A 2 -38,-0.9 -38,-3.5 -2,-0.3 2,-0.4 -0.959 26.9 177.7-123.0 122.1 136.8 47.2 -48.5 74 77 A Y E -CD 34 67A 19 -7,-2.9 -7,-2.9 -2,-0.5 2,-0.5 -0.961 11.1-161.6-120.2 135.5 133.5 48.8 -49.5 75 78 A L E -CD 33 66A 0 -42,-2.3 -42,-2.9 -2,-0.4 2,-0.5 -0.966 8.5-152.4-117.1 131.3 130.8 47.1 -51.7 76 79 A V E -CD 32 65A 5 -11,-3.0 -12,-2.4 -2,-0.5 -11,-1.6 -0.925 20.9-177.4-105.7 124.8 128.2 49.3 -53.3 77 80 A F E -CD 31 63A 20 -46,-3.0 -46,-2.7 -2,-0.5 -14,-0.2 -0.856 35.3 -94.6-123.2 155.9 124.9 47.6 -54.0 78 81 A E E -C 30 0A 44 -16,-2.4 2,-0.4 -2,-0.3 -48,-0.2 -0.350 50.8-123.8 -57.4 145.9 121.5 48.4 -55.5 79 82 A F - 0 0 40 -50,-0.6 2,-0.4 -49,-0.0 -50,-0.1 -0.834 28.5-178.4-104.0 136.5 119.2 49.5 -52.7 80 83 A L - 0 0 15 -2,-0.4 53,-0.1 53,-0.1 52,-0.0 -0.963 27.9-130.4-127.5 146.5 115.8 47.9 -51.9 81 84 A H S S+ 0 0 104 -2,-0.4 2,-0.3 51,-0.2 52,-0.1 0.700 79.3 26.1 -74.0 -20.0 113.5 49.2 -49.1 82 85 A Q E -F 132 0B 39 50,-1.4 50,-2.6 211,-0.0 2,-0.3 -0.973 60.4-141.1-145.4 156.2 112.7 46.0 -47.2 83 86 A D E > -F 131 0B 16 -2,-0.3 4,-2.1 48,-0.2 48,-0.2 -0.822 29.8-116.3-114.1 158.2 114.0 42.5 -46.5 84 87 A L H > S+ 0 0 0 46,-3.0 4,-2.5 43,-0.9 44,-0.2 0.790 111.2 60.8 -63.9 -28.6 112.0 39.3 -46.2 85 88 A K H > S+ 0 0 78 42,-0.9 4,-2.1 45,-0.3 -1,-0.2 0.981 110.0 41.0 -63.3 -50.8 112.7 38.8 -42.5 86 89 A K H > S+ 0 0 101 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.882 114.1 53.1 -63.2 -38.3 111.1 42.1 -41.7 87 90 A F H X S+ 0 0 9 -4,-2.1 4,-0.9 1,-0.2 -1,-0.2 0.872 108.9 49.6 -65.9 -37.7 108.2 41.5 -44.1 88 91 A M H X S+ 0 0 21 -4,-2.5 4,-0.5 2,-0.2 3,-0.5 0.910 109.8 50.7 -68.0 -40.8 107.5 38.1 -42.5 89 92 A D H >< S+ 0 0 104 -4,-2.1 3,-1.0 1,-0.2 4,-0.3 0.935 112.0 48.2 -60.6 -45.8 107.5 39.5 -39.0 90 93 A A H 3< S+ 0 0 81 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.662 114.4 46.0 -68.7 -17.4 105.0 42.2 -40.3 91 94 A S H 3X S+ 0 0 17 -4,-0.9 4,-3.8 -3,-0.5 3,-0.4 0.349 81.2 105.8-105.4 2.7 102.8 39.5 -42.0 92 95 A A T << S+ 0 0 47 -3,-1.0 -1,-0.1 -4,-0.5 -2,-0.1 0.826 72.2 57.2 -51.5 -42.4 102.8 37.1 -39.0 93 96 A L T 4 S+ 0 0 168 -4,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.917 129.3 11.4 -59.5 -45.8 99.3 37.9 -37.9 94 97 A T T 4 S- 0 0 116 -3,-0.4 -2,-0.2 1,-0.0 -1,-0.2 0.578 104.4-127.8-110.3 -13.7 97.7 37.0 -41.2 95 98 A G < - 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