==== 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 30-JUL-12 4GCJ . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BETZI,R.ALAM,H.HAN,A.BECKER,E.SCHONBRUNN . 304 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15711.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 59.2 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 . 40 13.2 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 . 13 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 26.0 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 1 1 0 0 1 1 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 -5 A L 0 0 144 0, 0.0 78,-4.0 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 137.7 -76.1 100.7 -73.5 2 -4 A G - 0 0 47 76,-0.3 76,-0.1 78,-0.1 75,-0.1 -0.947 360.0-161.7-128.7 150.9 -73.1 100.5 -75.8 3 -3 A S > + 0 0 34 -2,-0.3 4,-2.0 1,-0.1 3,-0.2 -0.626 22.9 165.3-128.1 71.3 -69.9 102.6 -76.2 4 -2 A P H > + 0 0 89 0, 0.0 4,-1.7 0, 0.0 5,-0.2 0.721 68.2 60.6 -61.5 -26.8 -68.7 101.6 -79.7 5 -1 A E H > S+ 0 0 158 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.946 110.9 40.0 -67.1 -48.8 -66.2 104.4 -80.2 6 0 A F H > S+ 0 0 21 -3,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.952 115.3 52.7 -62.5 -49.6 -64.2 103.4 -77.2 7 1 A M H < S+ 0 0 57 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.791 114.1 40.0 -58.8 -34.6 -64.5 99.7 -77.9 8 2 A E H < S+ 0 0 155 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.836 116.3 49.1 -86.4 -33.6 -63.3 99.9 -81.5 9 3 A N H < S+ 0 0 51 -4,-1.9 21,-3.9 -5,-0.2 2,-0.5 0.877 104.4 64.7 -73.0 -39.6 -60.5 102.5 -81.0 10 4 A F E < -A 29 0A 34 -4,-2.5 2,-0.4 19,-0.2 19,-0.2 -0.761 63.5-172.9 -94.5 128.9 -58.9 100.7 -78.0 11 5 A Q E -A 28 0A 121 17,-2.0 17,-2.8 -2,-0.5 2,-0.3 -0.935 29.1-115.1-117.3 139.1 -57.3 97.3 -78.4 12 6 A K E -A 27 0A 74 -2,-0.4 15,-0.3 15,-0.2 3,-0.1 -0.579 27.5-177.1 -73.9 131.3 -56.0 95.2 -75.5 13 7 A V E - 0 0 44 13,-3.0 2,-0.3 1,-0.4 14,-0.2 0.783 65.4 -23.1 -96.7 -37.7 -52.2 94.8 -75.7 14 8 A E E -A 26 0A 110 12,-1.4 12,-2.7 0, 0.0 2,-0.5 -0.980 63.1-102.2-167.8 160.1 -51.8 92.6 -72.7 15 9 A K E -A 25 0A 105 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.792 25.8-172.3 -92.1 131.4 -53.5 91.5 -69.4 16 10 A I E - 0 0 86 8,-2.8 2,-0.3 -2,-0.5 9,-0.2 0.867 53.6 -65.4 -89.2 -45.5 -51.8 93.1 -66.4 17 11 A G E -A 24 0A 22 7,-1.6 7,-3.1 2,-0.0 -1,-0.3 -0.989 43.5 -93.9 176.0-176.1 -53.6 91.2 -63.7 18 12 A E E -A 23 0A 74 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.876 25.3-175.4-124.7 156.6 -56.8 90.4 -61.8 19 13 A G - 0 0 20 3,-2.4 143,-0.3 -2,-0.3 146,-0.2 -0.802 48.2 -82.8-137.9 179.7 -58.5 91.7 -58.7 20 14 A T S S+ 0 0 38 -2,-0.3 142,-2.5 1,-0.2 145,-0.1 0.889 124.1 14.1 -55.6 -43.0 -61.5 90.8 -56.7 21 15 A Y S S+ 0 0 71 140,-0.2 21,-0.4 1,-0.1 2,-0.3 0.426 124.7 35.9-117.8 1.9 -64.0 92.7 -59.0 22 16 A G - 0 0 1 19,-0.2 -3,-2.4 140,-0.1 2,-0.4 -0.985 60.3-130.2-152.9 162.4 -62.1 93.5 -62.1 23 17 A V E -AB 18 40A 9 17,-2.0 17,-3.1 -2,-0.3 2,-0.4 -0.954 28.2-143.1-113.3 135.7 -59.5 92.5 -64.7 24 18 A V E +AB 17 39A 43 -7,-3.1 -8,-2.8 -2,-0.4 -7,-1.6 -0.851 22.4 173.4-107.7 132.0 -56.8 94.9 -65.6 25 19 A Y E -AB 15 38A 28 13,-2.4 13,-2.9 -2,-0.4 2,-0.5 -0.915 33.6-126.2-132.1 156.6 -55.4 95.4 -69.1 26 20 A K E -AB 14 37A 25 -12,-2.7 -13,-3.0 -2,-0.3 -12,-1.4 -0.890 37.7-172.2 -95.8 134.4 -53.0 97.6 -70.9 27 21 A A E -AB 12 36A 0 9,-2.6 9,-2.2 -2,-0.5 2,-0.4 -0.952 12.5-153.3-130.4 150.4 -54.8 99.0 -74.0 28 22 A R E -AB 11 35A 111 -17,-2.8 -17,-2.0 -2,-0.3 2,-0.3 -0.989 22.1-119.3-129.2 130.0 -53.6 101.0 -76.9 29 23 A N E -A 10 0A 14 5,-3.3 -19,-0.2 -2,-0.4 -20,-0.1 -0.510 13.8-154.0 -69.3 123.5 -55.6 103.4 -79.0 30 24 A K S S+ 0 0 175 -21,-3.9 -1,-0.2 -2,-0.3 -20,-0.1 0.895 92.7 46.6 -62.9 -42.4 -55.6 102.2 -82.7 31 25 A L S S+ 0 0 128 -22,-0.3 -1,-0.1 3,-0.0 -21,-0.0 0.996 130.4 9.4 -63.1 -80.9 -56.2 105.8 -83.8 32 26 A T S S- 0 0 109 2,-0.0 -2,-0.1 1,-0.0 -4,-0.0 0.999 92.6-115.9 -67.3 -71.1 -53.7 107.9 -81.8 33 27 A G + 0 0 40 1,-0.1 -3,-0.1 0, 0.0 -1,-0.0 0.229 57.6 155.0 141.9 2.1 -51.4 105.5 -80.1 34 28 A E - 0 0 89 -6,-0.1 -5,-3.3 1,-0.1 2,-0.4 -0.280 29.8-150.9 -58.0 137.1 -52.5 106.5 -76.6 35 29 A V E +B 28 0A 46 -7,-0.2 53,-0.6 53,-0.1 2,-0.3 -0.926 21.9 164.5-116.6 141.8 -51.9 103.8 -74.0 36 30 A V E -BC 27 87A 0 -9,-2.2 -9,-2.6 -2,-0.4 2,-0.4 -0.891 37.4-112.6-143.6 166.4 -54.0 103.4 -70.9 37 31 A A E -BC 26 86A 15 49,-2.4 49,-3.0 -2,-0.3 2,-0.4 -0.878 32.7-157.4-101.5 142.3 -54.8 100.9 -68.2 38 32 A L E -BC 25 85A 5 -13,-2.9 -13,-2.4 -2,-0.4 2,-0.6 -0.981 11.0-159.3-122.4 132.1 -58.3 99.5 -68.3 39 33 A K E -BC 24 84A 37 45,-2.5 45,-2.3 -2,-0.4 2,-0.6 -0.965 15.0-158.3-107.5 117.7 -60.2 97.9 -65.4 40 34 A K E -BC 23 83A 18 -17,-3.1 -17,-2.0 -2,-0.6 2,-0.5 -0.881 9.3-172.9 -99.9 118.9 -63.0 95.8 -66.8 41 35 A I E - C 0 82A 7 41,-2.8 41,-2.4 -2,-0.6 2,-0.5 -0.949 17.6-139.9-112.5 126.7 -65.8 95.1 -64.3 42 36 A R E - C 0 81A 109 -2,-0.5 118,-2.7 -21,-0.4 2,-0.3 -0.755 22.3-136.5 -86.8 128.8 -68.6 92.7 -65.2 43 37 A L - 0 0 4 37,-3.1 7,-0.1 -2,-0.5 37,-0.0 -0.623 6.7-137.9 -86.3 144.6 -72.0 94.0 -64.0 44 38 A D - 0 0 48 5,-0.4 -1,-0.1 -2,-0.3 6,-0.1 0.895 24.9-174.6 -65.9 -40.4 -74.5 91.8 -62.3 45 39 A T S S+ 0 0 94 1,-0.2 -1,-0.1 4,-0.1 5,-0.1 0.303 74.3 64.5 61.7 -10.4 -77.4 93.3 -64.3 46 40 A E S S+ 0 0 188 3,-0.1 -1,-0.2 0, 0.0 -2,-0.0 0.772 121.2 8.6-105.4 -40.7 -79.8 91.3 -62.3 47 41 A T S S+ 0 0 110 2,-0.1 0, 0.0 0, 0.0 0, 0.0 0.699 141.3 10.8-112.7 -28.5 -79.2 92.7 -58.8 48 42 A E + 0 0 63 1,-0.1 2,-0.1 3,-0.1 -5,-0.0 0.776 59.3 176.8-121.4 -47.7 -77.0 95.8 -59.3 49 43 A G S S- 0 0 21 1,-0.1 -5,-0.4 2,-0.1 110,-0.1 -0.526 82.0 -23.7 66.6-140.1 -76.4 97.1 -62.8 50 44 A V S S- 0 0 38 -2,-0.1 -1,-0.1 -7,-0.1 5,-0.1 -0.878 82.3-134.4-101.7 102.9 -74.3 100.2 -62.3 51 45 A P > - 0 0 25 0, 0.0 4,-2.2 0, 0.0 5,-0.2 -0.312 2.3-137.7 -61.1 137.0 -75.2 101.3 -58.7 52 46 A S H > S+ 0 0 72 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.886 104.8 54.3 -59.8 -40.4 -75.8 105.0 -58.3 53 47 A T H > S+ 0 0 81 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.904 108.1 50.0 -60.3 -41.6 -73.8 105.1 -55.1 54 48 A A H > S+ 0 0 1 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.913 108.1 52.8 -65.0 -43.1 -70.8 103.6 -56.9 55 49 A I H X S+ 0 0 59 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.912 109.5 48.9 -60.1 -41.3 -71.1 106.1 -59.7 56 50 A R H X S+ 0 0 156 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.926 112.7 47.7 -65.5 -41.6 -71.1 109.0 -57.2 57 51 A E H X S+ 0 0 40 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.927 113.0 48.2 -62.4 -45.3 -68.0 107.5 -55.5 58 52 A I H X S+ 0 0 5 -4,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.889 109.1 53.8 -62.9 -37.8 -66.2 107.0 -58.8 59 53 A S H X S+ 0 0 62 -4,-2.4 4,-1.2 -5,-0.2 -1,-0.2 0.892 107.6 50.9 -64.2 -37.7 -67.1 110.5 -59.8 60 54 A L H < S+ 0 0 123 -4,-1.9 3,-0.5 1,-0.2 4,-0.3 0.930 111.2 48.0 -64.6 -42.8 -65.5 111.9 -56.6 61 55 A L H >< S+ 0 0 36 -4,-2.2 3,-1.6 1,-0.2 11,-0.3 0.887 105.0 59.1 -65.0 -37.3 -62.3 109.8 -57.3 62 56 A K H 3< S+ 0 0 72 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.830 102.6 54.7 -61.7 -28.2 -62.2 111.1 -60.9 63 57 A E T 3< S+ 0 0 149 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.521 78.5 116.9 -83.6 -6.2 -62.0 114.6 -59.5 64 58 A L < - 0 0 27 -3,-1.6 2,-0.5 -4,-0.3 8,-0.2 -0.471 46.4-170.8 -63.6 130.0 -59.0 113.8 -57.3 65 59 A N + 0 0 132 -2,-0.2 5,-0.1 6,-0.1 -2,-0.1 -0.905 29.3 119.2-132.7 99.8 -56.1 116.0 -58.6 66 60 A H > - 0 0 41 -2,-0.5 3,-1.7 3,-0.3 54,-0.0 -0.941 62.1-123.2-157.7 142.6 -52.7 115.3 -57.3 67 61 A P T 3 S+ 0 0 87 0, 0.0 4,-0.1 0, 0.0 -1,-0.0 0.738 110.3 54.0 -59.6 -23.7 -49.4 114.2 -59.0 68 62 A N T 3 S+ 0 0 11 80,-0.1 81,-2.7 48,-0.1 2,-0.4 0.156 94.8 79.7-101.3 21.8 -49.1 111.1 -56.8 69 63 A I B < S-e 149 0B 9 -3,-1.7 -3,-0.3 79,-0.3 2,-0.2 -0.987 87.2-114.2-125.1 132.3 -52.5 109.7 -57.6 70 64 A V - 0 0 13 79,-2.8 2,-0.4 -2,-0.4 -2,-0.1 -0.463 38.1-116.9 -64.6 133.4 -53.1 107.8 -60.8 71 65 A K - 0 0 127 -2,-0.2 16,-2.4 -4,-0.1 2,-0.8 -0.590 12.5-142.7 -79.3 128.1 -55.6 109.8 -63.0 72 66 A L E -D 86 0A 15 -2,-0.4 14,-0.2 -11,-0.3 3,-0.1 -0.835 22.2-178.0 -85.9 112.6 -58.9 108.3 -63.8 73 67 A L E - 0 0 50 12,-2.7 2,-0.3 -2,-0.8 13,-0.2 0.856 55.2 -12.9 -83.9 -39.5 -59.4 109.4 -67.4 74 68 A D E -D 85 0A 82 11,-1.4 11,-2.9 2,-0.0 2,-0.4 -0.990 47.3-139.0-161.4 163.7 -62.9 108.1 -68.2 75 69 A V E -D 84 0A 40 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.992 23.5-170.8-131.6 120.0 -65.6 105.7 -67.1 76 70 A I E -D 83 0A 10 7,-2.9 7,-3.0 -2,-0.4 2,-0.6 -0.947 11.3-164.7-123.3 119.9 -67.4 103.7 -69.8 77 71 A H E +D 82 0A 59 -2,-0.5 2,-0.4 5,-0.2 5,-0.2 -0.890 23.1 162.8-100.9 117.6 -70.5 101.6 -69.4 78 72 A T E > -D 81 0A 5 3,-2.4 3,-1.8 -2,-0.6 -76,-0.3 -0.984 57.9 -38.9-141.5 127.1 -70.9 99.2 -72.4 79 73 A E T 3 S- 0 0 120 -78,-4.0 -77,-0.0 -2,-0.4 0, 0.0 -0.392 124.3 -25.9 58.4-128.2 -73.1 96.1 -72.5 80 74 A N T 3 S+ 0 0 56 -2,-0.1 -37,-3.1 -3,-0.1 2,-0.3 -0.121 123.7 88.8-105.8 35.4 -72.9 94.4 -69.1 81 75 A K E < -CD 42 78A 23 -3,-1.8 -3,-2.4 -39,-0.2 2,-0.4 -0.944 57.6-154.9-133.2 151.8 -69.5 95.9 -68.4 82 76 A L E -CD 41 77A 2 -41,-2.4 -41,-2.8 -2,-0.3 2,-0.5 -0.998 15.5-160.8-123.2 128.1 -68.0 99.0 -66.8 83 77 A Y E -CD 40 76A 11 -7,-3.0 -7,-2.9 -2,-0.4 2,-0.5 -0.948 5.2-158.6-112.3 129.2 -64.5 100.1 -67.9 84 78 A L E -CD 39 75A 16 -45,-2.3 -45,-2.5 -2,-0.5 2,-0.6 -0.929 14.4-152.0-103.8 128.1 -62.5 102.4 -65.8 85 79 A V E -CD 38 74A 8 -11,-2.9 -12,-2.7 -2,-0.5 -11,-1.4 -0.917 17.8-174.1-108.4 119.3 -59.8 104.1 -67.9 86 80 A F E -CD 37 72A 38 -49,-3.0 -49,-2.4 -2,-0.6 -14,-0.2 -0.816 35.6 -95.4-119.5 155.0 -56.6 105.2 -66.2 87 81 A E E -C 36 0A 52 -16,-2.4 2,-0.4 -2,-0.3 -51,-0.2 -0.403 54.9-120.7 -54.0 128.5 -53.3 107.0 -66.9 88 82 A F - 0 0 35 -53,-0.6 2,-0.3 -2,-0.1 -1,-0.1 -0.664 31.6-177.2 -85.6 132.3 -50.9 104.2 -67.7 89 83 A L - 0 0 12 -2,-0.4 53,-0.2 53,-0.1 3,-0.0 -0.911 27.0-126.9-121.6 156.9 -47.7 103.6 -65.7 90 84 A H S S+ 0 0 94 51,-0.4 2,-0.3 -2,-0.3 52,-0.1 0.653 75.8 10.4 -84.1 -14.9 -45.1 101.0 -66.5 91 85 A Q E -F 141 0B 15 50,-1.1 50,-2.7 211,-0.0 2,-0.2 -0.994 60.3-129.9-159.1 153.5 -44.6 98.9 -63.4 92 86 A D E > -F 140 0B 31 -2,-0.3 4,-2.1 48,-0.2 48,-0.2 -0.644 33.4-109.6-102.4 167.4 -46.0 98.3 -59.9 93 87 A L H > S+ 0 0 0 46,-2.3 4,-2.7 43,-1.2 44,-0.2 0.799 114.7 59.4 -67.5 -28.9 -44.0 98.2 -56.7 94 88 A K H > S+ 0 0 71 42,-0.5 4,-2.5 45,-0.2 -1,-0.2 0.956 108.8 44.0 -63.4 -49.0 -44.3 94.5 -56.2 95 89 A K H > S+ 0 0 123 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.910 113.4 52.2 -62.2 -40.6 -42.6 93.8 -59.6 96 90 A F H X S+ 0 0 15 -4,-2.1 4,-0.9 1,-0.2 -1,-0.2 0.923 110.2 47.6 -63.1 -43.1 -40.0 96.4 -58.7 97 91 A M H >< S+ 0 0 9 -4,-2.7 3,-0.6 1,-0.2 -1,-0.2 0.922 112.9 48.8 -65.0 -40.3 -39.2 94.8 -55.4 98 92 A D H >< S+ 0 0 93 -4,-2.5 3,-1.4 1,-0.2 -2,-0.2 0.905 109.5 52.2 -63.7 -39.5 -39.0 91.4 -57.0 99 93 A A H 3< S+ 0 0 71 -4,-2.6 3,-0.4 1,-0.3 -1,-0.2 0.677 103.1 61.6 -68.8 -18.3 -36.7 92.7 -59.7 100 94 A S T > - 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