==== 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 15-FEB-11 3QQL . 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) . 14945.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 183 62.2 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 . 41 13.9 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 . 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 . 76 25.9 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 2 0 1 0 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 0 0 3 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 60 0, 0.0 3,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 96.7 66.4 -65.4 -112.0 2 2 A E + 0 0 154 1,-0.2 22,-0.0 3,-0.1 0, 0.0 0.355 360.0 80.1 -99.0 2.3 65.8 -65.7 -115.7 3 3 A N S S+ 0 0 85 20,-0.1 21,-1.8 1,-0.0 2,-0.4 0.243 88.5 66.4 -91.3 11.1 63.7 -68.9 -115.1 4 4 A F E -A 23 0A 28 -3,-0.4 2,-0.6 19,-0.2 19,-0.2 -0.995 65.6-150.5-139.4 133.3 60.7 -66.8 -114.1 5 5 A Q E -A 22 0A 99 17,-1.8 17,-2.2 -2,-0.4 2,-0.2 -0.894 32.4-127.3 -97.7 122.6 58.5 -64.3 -115.9 6 6 A K E -A 21 0A 123 -2,-0.6 15,-0.2 15,-0.2 3,-0.1 -0.514 25.3-175.6 -68.6 139.4 57.2 -61.8 -113.4 7 7 A V E - 0 0 71 13,-2.9 2,-0.3 1,-0.5 14,-0.2 0.737 61.4 -45.7-103.1 -36.5 53.5 -61.6 -113.4 8 8 A E E -A 20 0A 109 12,-1.3 12,-2.9 0, 0.0 -1,-0.5 -0.939 63.6 -78.4 176.4 165.0 53.1 -58.7 -110.9 9 9 A K E -A 19 0A 96 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.675 34.0-175.3 -82.6 132.8 54.4 -57.5 -107.5 10 10 A I E - 0 0 75 8,-2.7 2,-0.3 -2,-0.4 9,-0.2 0.864 52.1 -70.0 -91.9 -48.7 52.6 -59.3 -104.6 11 11 A G E -A 18 0A 23 7,-1.8 7,-2.6 5,-0.0 2,-0.5 -0.965 43.0 -76.6-178.9-165.1 54.1 -57.4 -101.7 12 12 A E E -A 17 0A 88 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.992 42.0-164.3-127.9 120.0 57.0 -56.4 -99.5 13 13 A G - 0 0 17 3,-2.5 143,-0.4 -2,-0.5 144,-0.3 -0.124 39.6 -91.0 -90.8-169.5 58.0 -58.9 -96.8 14 14 A T S S+ 0 0 12 141,-0.2 142,-1.3 1,-0.1 143,-0.1 0.883 124.0 21.4 -70.3 -37.6 60.1 -58.4 -93.7 15 15 A Y S S- 0 0 33 1,-0.2 21,-0.5 140,-0.2 2,-0.3 0.720 128.0 -9.6-105.6 -27.1 63.3 -59.4 -95.6 16 16 A G S S- 0 0 1 19,-0.2 -3,-2.5 20,-0.0 -1,-0.2 -0.987 73.8 -74.6-163.7 173.4 62.6 -58.8 -99.3 17 17 A V E -AB 12 34A 16 17,-0.9 17,-2.5 -2,-0.3 2,-0.4 -0.350 41.1-144.4 -74.7 155.5 60.2 -58.0 -102.1 18 18 A V E -AB 11 33A 20 -7,-2.6 -8,-2.7 15,-0.2 -7,-1.8 -0.984 14.7-173.3-129.7 130.6 57.8 -60.7 -103.3 19 19 A Y E -AB 9 32A 49 13,-2.8 13,-3.5 -2,-0.4 2,-0.5 -0.872 27.3-127.6-119.5 151.2 56.6 -61.3 -106.9 20 20 A K E +AB 8 31A 52 -12,-2.9 -13,-2.9 -2,-0.3 -12,-1.3 -0.839 47.0 172.8 -88.7 134.2 54.0 -63.6 -108.4 21 21 A A E -AB 6 30A 2 9,-2.5 9,-3.1 -2,-0.5 2,-0.5 -0.983 32.1-130.6-146.2 156.7 55.9 -65.4 -111.1 22 22 A R E -AB 5 29A 125 -17,-2.2 -17,-1.8 -2,-0.3 2,-0.6 -0.925 25.5-123.7-111.9 129.2 55.5 -68.2 -113.6 23 23 A N E > -A 4 0A 26 5,-3.9 4,-2.3 -2,-0.5 -19,-0.2 -0.583 18.9-149.8 -68.8 114.2 58.1 -71.0 -113.9 24 24 A K T 4 S+ 0 0 139 -21,-1.8 -1,-0.2 -2,-0.6 -20,-0.1 0.388 92.6 39.6 -69.0 6.9 59.0 -70.7 -117.6 25 25 A L T 4 S+ 0 0 158 -22,-0.3 -1,-0.2 3,-0.1 -21,-0.1 0.647 126.8 26.6-124.1 -34.6 59.8 -74.5 -117.7 26 26 A T T 4 S- 0 0 91 2,-0.1 -2,-0.2 -3,-0.0 3,-0.1 0.501 93.6-128.3-107.5 -9.0 57.2 -76.2 -115.5 27 27 A G < + 0 0 30 -4,-2.3 -3,-0.1 1,-0.3 2,-0.1 0.456 55.6 155.4 74.5 -1.3 54.5 -73.5 -116.0 28 28 A E - 0 0 79 -6,-0.1 -5,-3.9 -5,-0.1 2,-0.5 -0.333 39.5-140.9 -62.0 134.8 54.2 -73.5 -112.2 29 29 A V E +B 22 0A 66 -7,-0.2 50,-0.6 -3,-0.1 2,-0.2 -0.895 35.9 163.8 -98.8 125.1 52.8 -70.2 -110.8 30 30 A V E -BC 21 78A 1 -9,-3.1 -9,-2.5 -2,-0.5 2,-0.6 -0.783 44.1-110.6-135.5 175.2 54.7 -69.3 -107.5 31 31 A A E -BC 20 77A 12 46,-2.9 46,-3.1 -2,-0.2 2,-0.7 -0.965 36.2-158.5-111.0 115.6 55.4 -66.5 -105.1 32 32 A L E -BC 19 76A 9 -13,-3.5 -13,-2.8 -2,-0.6 2,-0.5 -0.860 5.6-164.1-104.9 114.4 59.0 -65.5 -105.5 33 33 A K E -BC 18 75A 5 42,-3.0 42,-2.5 -2,-0.7 2,-0.5 -0.851 3.0-163.3 -97.2 130.0 60.8 -63.7 -102.6 34 34 A K E -BC 17 74A 39 -17,-2.5 -17,-0.9 -2,-0.5 2,-0.5 -0.956 3.4-167.4-116.0 116.8 64.0 -62.0 -103.4 35 35 A I E C 0 73A 18 38,-2.8 38,-2.4 -2,-0.5 -19,-0.2 -0.913 360.0 360.0-108.1 121.8 66.2 -61.0 -100.5 36 36 A R 0 0 174 -2,-0.5 -1,-0.1 -21,-0.5 37,-0.0 0.447 360.0 360.0 -90.7 360.0 69.2 -58.6 -101.0 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 0 103 0, 0.0 34,-0.0 0, 0.0 33,-0.0 0.000 360.0 360.0 360.0 118.9 75.8 -58.0 -98.4 39 42 A E + 0 0 192 32,-0.0 32,-0.0 0, 0.0 0, 0.0 0.563 360.0 36.9-130.6 -68.0 79.1 -59.5 -97.2 40 43 A G + 0 0 69 2,-0.0 3,-0.1 3,-0.0 0, 0.0 0.951 61.4 157.9 -56.6 -94.4 78.9 -61.6 -94.1 41 44 A V - 0 0 61 1,-0.1 2,-0.1 2,-0.0 5,-0.1 0.967 50.2-111.3 63.2 92.2 75.7 -63.7 -94.1 42 45 A P >> - 0 0 91 0, 0.0 3,-2.7 0, 0.0 4,-0.6 -0.314 14.4-142.5 -55.2 120.1 76.1 -66.7 -91.8 43 46 A S H 3> S+ 0 0 99 1,-0.3 4,-2.2 2,-0.2 5,-0.2 0.701 99.5 75.7 -57.0 -18.3 76.1 -69.8 -94.0 44 47 A T H 3> S+ 0 0 83 1,-0.2 4,-3.2 2,-0.2 -1,-0.3 0.849 87.7 59.1 -61.8 -33.2 74.1 -71.3 -91.1 45 48 A A H <> S+ 0 0 4 -3,-2.7 4,-2.9 2,-0.2 5,-0.3 0.918 105.4 47.2 -61.9 -44.9 71.2 -69.3 -92.5 46 49 A I H X S+ 0 0 40 -4,-0.6 4,-2.7 2,-0.2 -2,-0.2 0.932 115.2 45.2 -62.3 -46.9 71.3 -71.1 -95.9 47 50 A R H X S+ 0 0 184 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.956 114.9 48.5 -61.6 -49.5 71.6 -74.5 -94.2 48 51 A E H X S+ 0 0 55 -4,-3.2 4,-0.6 1,-0.2 -2,-0.2 0.911 114.9 43.7 -57.0 -48.4 68.8 -73.6 -91.8 49 52 A I H >< S+ 0 0 0 -4,-2.9 3,-1.4 1,-0.2 4,-0.3 0.907 109.4 56.7 -66.9 -42.0 66.4 -72.3 -94.4 50 53 A S H >< S+ 0 0 31 -4,-2.7 3,-1.7 1,-0.3 -1,-0.2 0.845 98.4 62.3 -58.4 -32.8 67.2 -75.1 -96.8 51 54 A L H >< S+ 0 0 94 -4,-1.7 3,-1.7 1,-0.3 -1,-0.3 0.786 89.7 70.2 -62.9 -26.4 66.1 -77.6 -94.2 52 55 A L G X< S+ 0 0 21 -3,-1.4 3,-1.6 -4,-0.6 11,-0.3 0.666 77.3 79.1 -67.1 -15.6 62.6 -76.0 -94.3 53 56 A K G < S+ 0 0 61 -3,-1.7 -1,-0.3 -4,-0.3 -2,-0.2 0.714 94.5 49.6 -64.9 -17.4 62.1 -77.6 -97.7 54 57 A E G < S+ 0 0 129 -3,-1.7 2,-1.4 -4,-0.2 -1,-0.3 0.423 84.1 94.7 -99.7 1.1 61.4 -80.8 -95.9 55 58 A L < + 0 0 18 -3,-1.6 2,-0.5 -4,-0.1 8,-0.1 -0.576 58.5 165.5 -93.4 71.5 58.8 -79.2 -93.5 56 59 A N + 0 0 73 -2,-1.4 5,-0.1 6,-0.1 6,-0.0 -0.782 5.7 144.6 -99.0 130.2 55.8 -80.0 -95.5 57 60 A H > - 0 0 46 3,-0.5 3,-2.0 -2,-0.5 54,-0.0 -0.975 55.7-114.2-157.6 147.4 52.2 -79.9 -94.2 58 61 A P T 3 S+ 0 0 90 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.759 118.6 47.3 -57.8 -25.2 48.8 -78.9 -95.7 59 62 A N T 3 S+ 0 0 10 80,-0.1 81,-2.8 48,-0.1 2,-0.4 0.197 99.3 80.5-103.2 16.4 48.6 -75.9 -93.4 60 63 A I B < S-e 140 0B 10 -3,-2.0 -3,-0.5 79,-0.3 2,-0.2 -0.989 88.6-115.1-122.7 125.6 52.2 -74.7 -94.1 61 64 A V - 0 0 8 79,-2.5 2,-0.2 -2,-0.4 81,-0.1 -0.424 42.7-111.1 -59.3 125.2 52.9 -72.7 -97.3 62 65 A K - 0 0 86 -2,-0.2 16,-2.2 -4,-0.1 2,-0.9 -0.396 18.3-147.5 -69.2 129.6 55.2 -74.9 -99.3 63 66 A L E -D 77 0A 14 -11,-0.3 14,-0.2 14,-0.2 3,-0.1 -0.843 18.1-177.7 -93.2 101.7 58.8 -73.8 -99.7 64 67 A L E - 0 0 41 12,-2.2 2,-0.3 -2,-0.9 -1,-0.2 0.913 58.2 -15.1 -70.0 -45.7 59.6 -75.1 -103.2 65 68 A D E -D 76 0A 74 11,-1.2 11,-2.7 2,-0.0 2,-0.4 -0.997 46.8-141.7-159.7 163.2 63.3 -74.0 -103.4 66 69 A V E -D 75 0A 17 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.992 20.5-175.3-126.9 129.8 66.0 -71.9 -102.0 67 70 A I E -D 74 0A 47 7,-2.5 7,-3.0 -2,-0.4 2,-0.7 -0.935 9.8-170.7-136.1 114.0 68.6 -70.2 -104.3 68 71 A H E +D 73 0A 106 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.897 35.2 134.2-102.7 110.9 71.6 -68.3 -103.1 69 72 A T E > +D 72 0A 58 3,-2.5 3,-1.3 -2,-0.7 -2,-0.1 -0.995 55.4 6.4-158.9 148.5 73.2 -66.6 -106.1 70 73 A E T 3 S- 0 0 156 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.854 127.2 -52.3 45.2 50.0 74.6 -63.2 -107.2 71 74 A N T 3 S+ 0 0 118 1,-0.2 2,-0.3 -32,-0.0 -1,-0.3 0.790 120.5 99.0 60.3 31.1 74.4 -61.6 -103.8 72 75 A K E < - D 0 69A 47 -3,-1.3 -3,-2.5 2,-0.0 2,-0.5 -0.984 61.3-145.3-145.8 153.3 70.7 -62.5 -103.4 73 76 A L E -CD 35 68A 14 -38,-2.4 -38,-2.8 -2,-0.3 2,-0.4 -0.982 17.6-163.6-122.5 117.7 68.7 -65.2 -101.7 74 77 A Y E -CD 34 67A 23 -7,-3.0 -7,-2.5 -2,-0.5 2,-0.5 -0.852 4.5-167.1-103.7 132.4 65.5 -66.3 -103.6 75 78 A L E -CD 33 66A 0 -42,-2.5 -42,-3.0 -2,-0.4 2,-0.7 -0.988 9.9-153.5-118.5 121.6 62.8 -68.3 -101.8 76 79 A V E -CD 32 65A 7 -11,-2.7 -12,-2.2 -2,-0.5 -11,-1.2 -0.886 21.1-174.9 -98.6 115.8 60.3 -69.9 -104.1 77 80 A F E -CD 31 63A 22 -46,-3.1 -46,-2.9 -2,-0.7 -14,-0.2 -0.756 33.0 -96.9-112.6 156.7 57.0 -70.3 -102.3 78 81 A E E -C 30 0A 46 -16,-2.2 2,-0.5 -2,-0.3 -48,-0.2 -0.344 47.8-119.5 -60.2 146.0 53.6 -71.9 -103.2 79 82 A F - 0 0 64 -50,-0.6 2,-0.3 -49,-0.1 -1,-0.1 -0.833 32.9-175.8 -98.1 130.5 51.2 -69.2 -104.4 80 83 A L - 0 0 16 -2,-0.5 53,-0.2 1,-0.1 3,-0.1 -0.895 34.5-109.0-124.1 157.5 48.0 -68.5 -102.6 81 84 A H S S- 0 0 68 -2,-0.3 2,-0.3 51,-0.3 52,-0.2 0.863 80.8 -38.9 -46.5 -59.3 45.0 -66.2 -103.3 82 85 A Q E -F 132 0B 46 50,-1.5 50,-2.7 -3,-0.0 2,-0.2 -0.971 61.0 -91.5-164.0 172.0 45.5 -63.6 -100.6 83 86 A D E > -F 131 0B 23 -2,-0.3 4,-1.7 48,-0.2 48,-0.2 -0.539 34.1-112.7 -95.7 164.4 46.4 -63.0 -96.9 84 87 A L H > S+ 0 0 0 46,-2.7 4,-2.8 43,-1.0 5,-0.2 0.754 112.6 63.4 -65.0 -27.4 44.2 -63.0 -93.8 85 88 A K H > S+ 0 0 72 42,-0.8 4,-2.5 45,-0.3 -1,-0.2 0.966 106.4 43.7 -62.9 -47.6 44.8 -59.3 -93.3 86 89 A K H > S+ 0 0 111 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.870 114.3 50.5 -63.9 -37.6 43.2 -58.4 -96.6 87 90 A F H X S+ 0 0 3 -4,-1.7 4,-1.5 2,-0.2 -1,-0.2 0.917 110.6 48.8 -67.1 -43.4 40.4 -60.9 -95.9 88 91 A M H < S+ 0 0 18 -4,-2.8 -2,-0.2 2,-0.2 -1,-0.2 0.914 113.1 46.9 -62.8 -43.3 39.7 -59.4 -92.4 89 92 A D H >< S+ 0 0 102 -4,-2.5 3,-1.4 1,-0.2 4,-0.2 0.930 112.9 49.5 -64.0 -43.5 39.7 -55.8 -93.8 90 93 A A H 3< S+ 0 0 70 -4,-2.5 3,-0.3 1,-0.3 -1,-0.2 0.747 114.9 45.3 -66.0 -23.1 37.4 -57.0 -96.6 91 94 A S T 3X S+ 0 0 3 -4,-1.5 4,-3.5 1,-0.2 -1,-0.3 0.278 81.1 109.8-102.2 8.7 35.2 -58.6 -94.0 92 95 A A T <4 S+ 0 0 46 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.789 75.1 50.4 -54.8 -35.0 35.2 -55.7 -91.6 93 96 A L T 4 S+ 0 0 166 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.888 128.5 17.6 -75.5 -39.2 31.6 -54.7 -92.1 94 97 A T T 4 S- 0 0 107 -3,-0.2 -2,-0.2 3,-0.0 -1,-0.1 0.633 103.7-129.5-107.1 -17.4 30.0 -58.0 -91.5 95 98 A G < - 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