==== 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 3QQJ . 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) . 15082.0 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 . 39 13.3 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 . 18 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.6 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 . 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 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 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 60 0, 0.0 3,-1.9 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 139.9 -26.0 -92.9 -12.5 2 2 A E T 3 + 0 0 158 1,-0.3 22,-0.1 3,-0.1 0, 0.0 0.475 360.0 78.9 -69.1 -2.2 -25.5 -96.5 -13.5 3 3 A N T 3 S+ 0 0 82 21,-0.1 21,-2.3 20,-0.1 22,-0.6 0.687 98.0 50.0 -77.5 -17.6 -24.0 -95.2 -16.8 4 4 A F B < -A 23 0A 19 -3,-1.9 19,-0.2 19,-0.3 17,-0.0 -0.816 68.8-144.5-121.1 159.9 -20.8 -94.6 -14.8 5 5 A Q - 0 0 102 17,-2.4 18,-0.1 -2,-0.3 -3,-0.1 -0.414 47.4-132.7-114.9 49.6 -18.6 -96.5 -12.4 6 6 A K - 0 0 143 -5,-0.3 15,-0.2 1,-0.1 3,-0.1 0.473 21.6-163.7 -5.4 121.8 -18.1 -93.2 -10.4 7 7 A V - 0 0 59 13,-2.0 2,-0.3 1,-0.3 14,-0.2 0.902 53.3 -66.5 -85.7 -46.5 -14.4 -92.7 -9.6 8 8 A E E -B 20 0B 119 12,-2.0 12,-3.4 0, 0.0 2,-0.3 -0.921 45.5 -78.8 168.4 165.4 -14.8 -90.0 -6.9 9 9 A K E +B 19 0B 101 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.685 39.5 179.9 -81.5 137.9 -15.8 -86.5 -5.8 10 10 A I E - 0 0 61 8,-2.6 2,-0.3 1,-0.4 9,-0.2 0.566 52.1 -34.1-119.2 -9.3 -13.0 -84.2 -6.8 11 11 A G E -B 18 0B 29 7,-1.3 7,-2.9 2,-0.0 2,-0.4 -0.973 50.5-106.5 170.8 175.2 -14.2 -80.7 -5.7 12 12 A E E -B 17 0B 74 -2,-0.3 5,-0.2 5,-0.3 2,-0.2 -0.993 25.9-167.6-134.3 132.4 -17.0 -78.3 -5.1 13 13 A G E > -B 16 0B 13 3,-2.6 3,-1.3 -2,-0.4 146,-0.1 -0.610 40.4 -99.8-111.7 172.7 -18.0 -75.2 -7.1 14 14 A T T 3 S+ 0 0 23 1,-0.3 139,-0.2 -2,-0.2 3,-0.1 0.875 125.6 37.2 -56.0 -39.0 -20.2 -72.2 -6.6 15 15 A Y T 3 S- 0 0 18 1,-0.3 21,-0.8 21,-0.1 -1,-0.3 0.257 129.4 -44.6-100.9 11.7 -22.8 -73.9 -8.8 16 16 A G E < -BC 13 35B 0 -3,-1.3 -3,-2.6 19,-0.2 -1,-0.3 -0.691 65.3 -61.9 144.7 163.6 -22.3 -77.5 -7.7 17 17 A V E -BC 12 34B 2 17,-0.8 17,-2.7 -5,-0.2 2,-0.4 -0.464 41.6-143.0 -77.8 147.2 -20.1 -80.5 -6.9 18 18 A V E -BC 11 33B 30 -7,-2.9 -8,-2.6 15,-0.2 -7,-1.3 -0.913 17.0-172.6-114.3 138.8 -17.8 -82.0 -9.4 19 19 A Y E -BC 9 32B 59 13,-3.0 13,-3.1 -2,-0.4 2,-0.5 -0.907 24.3-130.3-128.1 156.3 -17.0 -85.7 -9.8 20 20 A K E +BC 8 31B 49 -12,-3.4 -12,-2.0 -2,-0.3 -13,-2.0 -0.913 40.4 173.6-102.2 128.9 -14.6 -87.8 -11.8 21 21 A A E - C 0 30B 1 9,-2.6 9,-3.0 -2,-0.5 2,-0.5 -0.987 26.7-145.1-141.3 151.2 -16.5 -90.6 -13.5 22 22 A R E - C 0 29B 90 -2,-0.3 -17,-2.4 7,-0.2 2,-0.4 -0.962 25.7-121.5-118.5 128.9 -15.9 -93.4 -16.0 23 23 A N B > -A 4 0A 31 5,-2.6 4,-2.1 -2,-0.5 -19,-0.3 -0.523 16.8-148.1 -65.9 119.4 -18.5 -94.5 -18.5 24 24 A K T 4 S+ 0 0 108 -21,-2.3 -1,-0.2 -2,-0.4 -20,-0.1 0.848 96.2 34.7 -57.8 -34.4 -19.1 -98.2 -17.8 25 25 A L T 4 S+ 0 0 160 -22,-0.6 -1,-0.2 1,-0.1 -21,-0.1 0.919 128.3 29.9 -87.5 -52.3 -19.8 -98.8 -21.5 26 26 A T T 4 S- 0 0 84 2,-0.1 -2,-0.2 1,-0.0 3,-0.1 0.680 89.9-137.4 -84.8 -18.8 -17.5 -96.4 -23.4 27 27 A G < + 0 0 28 -4,-2.1 2,-0.1 1,-0.3 -3,-0.1 0.446 50.8 150.4 76.5 -1.9 -14.7 -96.4 -20.8 28 28 A E - 0 0 96 -6,-0.1 -5,-2.6 1,-0.1 2,-0.5 -0.406 41.7-139.3 -65.7 134.5 -14.4 -92.6 -21.2 29 29 A V E +C 22 0B 42 -7,-0.2 50,-0.7 -2,-0.1 2,-0.3 -0.864 34.1 164.3 -98.4 129.4 -13.3 -90.7 -18.2 30 30 A V E -CD 21 78B 2 -9,-3.0 -9,-2.6 -2,-0.5 2,-0.5 -0.848 40.6-110.9-138.8 171.2 -15.1 -87.4 -17.6 31 31 A A E -CD 20 77B 12 46,-2.6 46,-3.0 -2,-0.3 2,-0.5 -0.932 31.3-159.9-106.2 129.2 -15.8 -84.7 -15.1 32 32 A L E -CD 19 76B 9 -13,-3.1 -13,-3.0 -2,-0.5 2,-0.5 -0.957 3.1-164.3-115.2 121.2 -19.4 -84.7 -13.9 33 33 A K E -CD 18 75B 1 42,-2.8 42,-2.6 -2,-0.5 2,-0.7 -0.923 7.6-152.1-108.0 124.2 -20.8 -81.5 -12.4 34 34 A K E -CD 17 74B 70 -17,-2.7 -17,-0.8 -2,-0.5 2,-0.3 -0.849 13.0-145.8 -98.1 113.0 -24.1 -81.8 -10.4 35 35 A I E CD 16 73B 22 38,-2.6 38,-0.5 -2,-0.7 -19,-0.2 -0.562 360.0 360.0 -79.4 139.3 -26.0 -78.6 -10.5 36 36 A R 0 0 87 -21,-0.8 -1,-0.2 -2,-0.3 -20,-0.1 0.826 360.0 360.0-101.2 360.0 -28.1 -77.8 -7.3 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 0 166 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 148.6 -34.3 -76.9 -6.3 39 42 A E - 0 0 181 3,-0.0 0, 0.0 0, 0.0 0, 0.0 0.030 360.0 -27.3-170.7 -62.0 -37.9 -76.0 -7.3 40 43 A G S S- 0 0 59 0, 0.0 31,-0.0 0, 0.0 3,-0.0 0.311 79.2-115.6-155.2 3.7 -38.5 -76.5 -11.0 41 44 A V - 0 0 33 1,-0.1 5,-0.1 30,-0.1 31,-0.0 0.940 40.4 -96.8 51.8 96.9 -35.2 -76.1 -12.8 42 45 A P > - 0 0 60 0, 0.0 4,-1.2 0, 0.0 -1,-0.1 -0.082 26.6-155.1 -42.8 126.5 -35.4 -73.0 -15.1 43 46 A S H > S+ 0 0 100 2,-0.2 4,-1.5 1,-0.2 5,-0.2 0.789 94.0 61.5 -75.5 -28.9 -36.2 -74.0 -18.6 44 47 A T H > S+ 0 0 96 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.917 104.0 48.7 -61.3 -44.9 -34.5 -70.8 -19.9 45 48 A A H > S+ 0 0 0 1,-0.2 4,-3.4 2,-0.2 5,-0.4 0.853 103.1 60.5 -65.3 -38.9 -31.2 -71.9 -18.4 46 49 A I H X S+ 0 0 32 -4,-1.2 4,-2.4 1,-0.2 -1,-0.2 0.932 109.5 41.6 -58.8 -45.8 -31.4 -75.4 -19.9 47 50 A R H X S+ 0 0 170 -4,-1.5 4,-1.7 2,-0.2 -1,-0.2 0.920 116.2 50.6 -68.1 -39.7 -31.4 -74.1 -23.4 48 51 A E H X S+ 0 0 67 -4,-1.9 4,-0.6 2,-0.2 -2,-0.2 0.924 114.3 41.9 -63.2 -46.5 -28.8 -71.5 -22.6 49 52 A I H >< S+ 0 0 0 -4,-3.4 3,-1.3 1,-0.2 4,-0.3 0.900 110.2 59.2 -67.7 -38.9 -26.4 -73.9 -21.0 50 53 A S H >< S+ 0 0 35 -4,-2.4 3,-1.7 -5,-0.4 4,-0.2 0.855 97.2 60.6 -58.2 -34.9 -27.1 -76.4 -23.8 51 54 A L H >< S+ 0 0 76 -4,-1.7 3,-1.8 1,-0.3 -1,-0.3 0.791 90.7 70.0 -63.4 -26.2 -25.9 -73.8 -26.3 52 55 A L G X< S+ 0 0 25 -3,-1.3 3,-1.4 -4,-0.6 11,-0.4 0.643 78.6 77.4 -66.7 -14.8 -22.5 -73.9 -24.6 53 56 A K G < S+ 0 0 76 -3,-1.7 -1,-0.3 -4,-0.3 -2,-0.2 0.760 88.0 61.1 -65.9 -21.3 -22.0 -77.4 -26.0 54 57 A E G < S+ 0 0 148 -3,-1.8 2,-0.3 -4,-0.2 -1,-0.3 0.579 77.6 107.9 -81.3 -10.8 -21.2 -75.7 -29.3 55 58 A L < + 0 0 22 -3,-1.4 2,-0.4 -4,-0.2 8,-0.3 -0.532 45.1 178.0 -71.0 129.0 -18.2 -73.8 -27.8 56 59 A N + 0 0 102 -2,-0.3 5,-0.1 6,-0.1 -3,-0.0 -0.917 17.3 132.9-137.8 111.1 -15.0 -75.2 -29.2 57 60 A H > - 0 0 39 3,-0.4 3,-2.1 -2,-0.4 54,-0.0 -0.973 57.9-120.8-156.0 141.1 -11.6 -73.7 -28.3 58 61 A P T 3 S+ 0 0 87 0, 0.0 4,-0.1 0, 0.0 80,-0.1 0.716 114.0 48.2 -54.5 -23.8 -8.3 -75.2 -27.1 59 62 A N T 3 S+ 0 0 6 80,-0.1 81,-2.6 48,-0.1 2,-0.4 0.205 97.2 79.0-107.3 17.6 -8.5 -73.2 -23.9 60 63 A I B < S-f 140 0C 10 -3,-2.1 -3,-0.4 79,-0.3 2,-0.2 -0.989 85.2-116.5-124.8 127.8 -12.1 -73.9 -22.9 61 64 A V - 0 0 9 79,-2.8 2,-0.2 -2,-0.4 81,-0.2 -0.450 40.7-113.3 -63.9 124.8 -13.0 -77.2 -21.2 62 65 A K - 0 0 51 -2,-0.2 16,-2.1 -4,-0.1 2,-0.8 -0.405 17.4-143.1 -65.5 128.8 -15.3 -79.0 -23.6 63 66 A L E +E 77 0B 10 -11,-0.4 14,-0.3 -8,-0.3 3,-0.1 -0.858 22.3 179.9 -91.9 109.2 -18.9 -79.4 -22.4 64 67 A L E - 0 0 51 12,-2.6 2,-0.3 -2,-0.8 13,-0.2 0.894 57.9 -1.2 -79.3 -45.2 -19.8 -82.8 -23.7 65 68 A D E -E 76 0B 86 11,-1.6 11,-3.1 2,-0.0 2,-0.6 -0.992 46.9-146.3-149.7 154.0 -23.4 -83.2 -22.5 66 69 A V E -E 75 0B 21 -2,-0.3 2,-0.6 9,-0.2 9,-0.2 -0.960 29.3-156.9-120.6 104.9 -26.1 -81.5 -20.5 67 70 A I E +E 74 0B 30 7,-3.0 7,-2.6 -2,-0.6 2,-0.5 -0.781 19.7 173.3 -92.7 118.4 -28.0 -84.2 -18.8 68 71 A H E +E 73 0B 86 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.842 29.8 129.5-123.0 89.9 -31.5 -83.5 -17.7 69 72 A T E > +E 72 0B 51 3,-1.0 3,-2.1 -2,-0.5 -2,-0.0 -0.941 64.9 18.0-137.2 157.8 -33.0 -86.8 -16.5 70 73 A E T 3 S- 0 0 152 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.794 127.9 -70.5 49.1 30.2 -34.8 -87.7 -13.3 71 74 A N T 3 S+ 0 0 139 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.849 109.6 118.6 55.5 38.1 -35.4 -83.9 -12.9 72 75 A K E < - E 0 69B 101 -3,-2.1 -3,-1.0 2,-0.0 2,-0.5 -0.931 58.3-135.3-129.6 153.2 -31.8 -83.4 -12.1 73 76 A L E +DE 35 68B 10 -38,-0.5 -38,-2.6 -2,-0.3 2,-0.4 -0.939 25.6 171.0-118.2 117.4 -29.2 -81.3 -14.0 74 77 A Y E -DE 34 67B 27 -7,-2.6 -7,-3.0 -2,-0.5 2,-0.5 -0.952 20.0-151.0-123.4 140.7 -25.7 -82.7 -14.7 75 78 A L E -DE 33 66B 2 -42,-2.6 -42,-2.8 -2,-0.4 2,-0.6 -0.931 10.4-152.0-109.8 133.8 -23.0 -81.2 -16.9 76 79 A V E +DE 32 65B 8 -11,-3.1 -12,-2.6 -2,-0.5 -11,-1.6 -0.945 20.7 179.3-109.9 118.9 -20.6 -83.6 -18.5 77 80 A F E -DE 31 63B 17 -46,-3.0 -46,-2.6 -2,-0.6 -14,-0.2 -0.803 36.8 -98.3-116.4 157.2 -17.1 -82.1 -19.2 78 81 A E E -D 30 0B 52 -16,-2.1 2,-0.4 -2,-0.3 -48,-0.2 -0.461 51.5-115.8 -67.5 147.7 -13.9 -83.5 -20.7 79 82 A F - 0 0 39 -50,-0.7 2,-0.3 -2,-0.1 -50,-0.1 -0.747 30.9-176.1 -96.2 135.1 -11.6 -84.4 -17.8 80 83 A L - 0 0 16 -2,-0.4 53,-0.1 53,-0.1 3,-0.0 -0.930 27.1-128.4-121.1 149.6 -8.3 -82.7 -17.0 81 84 A H S S+ 0 0 105 -2,-0.3 2,-0.4 51,-0.3 52,-0.1 0.706 77.7 25.5 -78.0 -21.5 -6.1 -84.0 -14.2 82 85 A Q E -G 132 0C 28 50,-1.4 50,-3.0 4,-0.0 2,-0.2 -0.999 61.9-137.6-147.7 145.8 -5.3 -81.0 -12.1 83 86 A D E > -G 131 0C 19 -2,-0.4 4,-1.9 48,-0.2 48,-0.2 -0.604 30.8-114.8 -95.0 159.3 -6.7 -77.6 -11.2 84 87 A L H > S+ 0 0 0 46,-2.6 4,-2.9 43,-1.1 44,-0.2 0.803 112.3 60.0 -64.2 -31.5 -4.5 -74.4 -11.0 85 88 A K H > S+ 0 0 93 42,-0.8 4,-2.2 45,-0.3 -1,-0.2 0.956 108.8 43.9 -61.3 -48.7 -5.2 -74.0 -7.3 86 89 A K H > S+ 0 0 109 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.889 113.9 50.6 -63.3 -39.0 -3.6 -77.4 -6.5 87 90 A F H X S+ 0 0 7 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.920 109.5 50.1 -66.6 -43.1 -0.7 -76.7 -8.9 88 91 A M H < S+ 0 0 18 -4,-2.9 4,-0.2 1,-0.2 -1,-0.2 0.904 111.7 48.9 -62.0 -39.2 0.0 -73.4 -7.3 89 92 A D H >< S+ 0 0 108 -4,-2.2 3,-1.1 1,-0.2 4,-0.2 0.918 111.9 48.6 -64.4 -42.1 -0.0 -75.0 -3.9 90 93 A A H 3< S+ 0 0 79 -4,-2.5 3,-0.3 1,-0.2 -1,-0.2 0.720 115.4 45.1 -69.3 -21.9 2.3 -77.8 -5.2 91 94 A S T 3X S+ 0 0 13 -4,-1.6 4,-3.3 1,-0.2 -1,-0.2 0.287 81.2 106.9-104.4 8.4 4.6 -75.1 -6.7 92 95 A A T <4 S+ 0 0 48 -3,-1.1 -1,-0.2 -4,-0.2 -2,-0.1 0.772 74.7 53.8 -59.2 -32.1 4.6 -72.8 -3.6 93 96 A L T 4 S+ 0 0 174 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.907 128.2 15.0 -71.5 -42.7 8.1 -73.7 -2.6 94 97 A T T 4 S- 0 0 118 -3,-0.2 -2,-0.2 1,-0.1 -1,-0.1 0.684 104.4-128.3-105.1 -25.2 9.9 -72.9 -5.8 95 98 A G < - 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