==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 21-MAR-11 2YDI . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.A.READ,J.BREED,H.HAYE,E.MCCALL,S.ROWSELL,A.VALLENTINE,A.WH . 279 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14956.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 65.2 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 . 50 17.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 3 1.1 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 . 20 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 24.0 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 0 0 1 0 0 1 0 1 0 0 0 0 0 1 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 . 2 3 1 0 0 3 0 1 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 . 2 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 2 A A 0 0 154 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -35.2 21.2 5.8 42.1 2 3 A V > - 0 0 98 1,-0.1 3,-1.2 2,-0.0 27,-0.1 -0.586 360.0-125.2 -75.2 115.3 17.5 4.8 42.4 3 4 A P T 3 S+ 0 0 84 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.232 84.9 12.9 -59.0 146.2 17.2 1.0 43.2 4 5 A F T > S+ 0 0 116 1,-0.1 3,-1.9 25,-0.0 25,-0.3 0.302 82.9 121.5 79.4 -5.5 15.1 -1.2 40.9 5 6 A V T < S+ 0 0 48 -3,-1.2 25,-0.1 1,-0.3 -1,-0.1 0.628 72.2 55.9 -72.8 -10.2 14.7 1.3 38.0 6 7 A E T 3 S+ 0 0 183 21,-0.1 2,-0.5 22,-0.0 -1,-0.3 0.327 86.8 103.0 -98.0 8.6 16.4 -1.2 35.6 7 8 A D < - 0 0 70 -3,-1.9 21,-2.9 2,-0.0 2,-0.4 -0.797 49.6-174.4 -95.2 130.8 13.8 -3.9 36.4 8 9 A W E -A 27 0A 69 -2,-0.5 2,-0.5 19,-0.2 19,-0.2 -0.987 16.4-144.1-125.8 130.5 11.0 -4.6 33.9 9 10 A D E -A 26 0A 92 17,-2.6 17,-2.4 -2,-0.4 2,-0.8 -0.819 14.6-138.9 -89.1 130.2 8.0 -6.9 34.3 10 11 A L E +A 25 0A 87 -2,-0.5 15,-0.2 15,-0.2 3,-0.1 -0.827 34.5 165.2 -90.9 111.3 6.9 -8.7 31.1 11 12 A V E + 0 0 83 13,-2.5 2,-0.3 -2,-0.8 -1,-0.1 0.599 50.1 19.2-111.4 -17.4 3.1 -8.5 31.4 12 13 A Q E -A 24 0A 107 12,-0.8 12,-3.0 0, 0.0 2,-0.5 -0.959 66.2-119.2-159.6 137.7 1.5 -9.4 28.1 13 14 A T E +A 23 0A 68 -2,-0.3 10,-0.2 10,-0.2 3,-0.1 -0.693 27.9 179.6 -76.3 120.9 2.3 -11.1 24.8 14 15 A L E - 0 0 65 8,-3.0 2,-0.3 -2,-0.5 9,-0.2 0.758 64.6 -11.6 -92.6 -32.1 1.9 -8.4 22.0 15 16 A G E -A 22 0A 30 7,-1.4 7,-2.5 2,-0.0 -1,-0.4 -0.971 58.3-159.2-164.7 157.4 2.9 -10.6 19.1 16 17 A E E +A 21 0A 163 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.939 23.8 127.6-139.9 161.3 4.4 -14.0 18.2 17 18 A G E > -A 20 0A 54 3,-1.8 3,-0.9 -2,-0.3 -2,-0.0 -0.977 69.0 -61.0 172.5-175.9 6.0 -15.7 15.2 18 19 A A T 3 S+ 0 0 111 -2,-0.3 -1,-0.1 1,-0.2 3,-0.1 0.848 125.7 59.6 -59.3 -37.4 9.0 -17.6 13.8 19 20 A Y T 3 S- 0 0 68 1,-0.1 21,-0.4 20,-0.1 2,-0.3 0.783 120.0-103.9 -59.4 -31.7 11.4 -14.8 14.8 20 21 A G E < -A 17 0A 29 -3,-0.9 -3,-1.8 19,-0.2 2,-0.3 -0.967 52.1 -52.3 143.6-124.7 10.3 -15.1 18.5 21 22 A E E -AB 16 38A 65 17,-1.8 17,-3.2 -2,-0.3 2,-0.5 -0.974 26.0-135.9-150.5 162.1 8.0 -12.8 20.4 22 23 A V E -AB 15 37A 43 -7,-2.5 -8,-3.0 -2,-0.3 -7,-1.4 -0.996 27.0-169.4-120.4 125.5 7.2 -9.3 21.4 23 24 A Q E -AB 13 36A 20 13,-2.8 13,-2.9 -2,-0.5 2,-0.5 -0.891 25.6-120.8-114.3 146.4 6.3 -8.6 25.1 24 25 A L E -AB 12 35A 15 -12,-3.0 -13,-2.5 -2,-0.3 -12,-0.8 -0.769 33.6-162.4 -78.8 124.7 4.8 -5.6 26.8 25 26 A A E -AB 10 34A 0 9,-3.2 9,-2.5 -2,-0.5 2,-0.4 -0.937 6.4-164.9-113.2 134.6 7.4 -4.6 29.5 26 27 A V E -AB 9 33A 35 -17,-2.4 -17,-2.6 -2,-0.4 7,-0.2 -0.983 26.4-116.0-123.7 127.4 6.4 -2.2 32.4 27 28 A N E > -A 8 0A 4 5,-2.6 4,-1.7 -2,-0.4 -19,-0.2 -0.417 15.8-138.2 -66.9 131.3 9.1 -0.6 34.5 28 29 A R T 4 S+ 0 0 126 -21,-2.9 -1,-0.1 -24,-0.3 -23,-0.1 0.807 99.3 26.9 -57.0 -35.7 9.0 -1.8 38.2 29 30 A V T 4 S+ 0 0 63 -22,-0.4 -1,-0.2 -25,-0.3 -24,-0.1 0.900 133.2 27.3 -93.9 -54.0 9.6 1.8 39.5 30 31 A T T 4 S- 0 0 82 -25,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.586 87.8-133.2 -92.6 -14.7 8.3 4.3 36.9 31 32 A E < + 0 0 153 -4,-1.7 -3,-0.1 1,-0.2 2,-0.1 0.565 46.6 161.7 63.2 15.5 5.6 2.1 35.2 32 33 A E - 0 0 97 -6,-0.1 -5,-2.6 1,-0.1 2,-0.5 -0.402 32.3-138.5 -59.4 133.5 6.9 3.2 31.8 33 34 A A E +B 26 0A 40 -7,-0.2 52,-0.5 -3,-0.1 2,-0.3 -0.867 30.6 162.8-100.9 130.5 5.6 0.8 29.1 34 35 A V E -B 25 0A 2 -9,-2.5 -9,-3.2 -2,-0.5 2,-0.4 -0.938 36.3-115.3-135.9 160.9 8.0 -0.4 26.3 35 36 A A E -BC 24 83A 9 48,-2.7 48,-3.3 -2,-0.3 2,-0.5 -0.800 24.2-158.4 -95.1 141.3 7.9 -3.2 23.9 36 37 A V E -BC 23 82A 3 -13,-2.9 -13,-2.8 -2,-0.4 2,-0.5 -0.973 3.9-154.8-123.8 115.1 10.6 -5.9 24.1 37 38 A K E -BC 22 81A 19 44,-2.6 44,-3.0 -2,-0.5 2,-0.6 -0.812 14.3-158.1 -87.3 123.0 11.3 -8.1 21.1 38 39 A I E -BC 21 80A 21 -17,-3.2 -17,-1.8 -2,-0.5 2,-0.5 -0.928 11.4-176.9-111.3 120.3 12.8 -11.4 22.3 39 40 A V E - C 0 79A 5 40,-2.5 40,-2.8 -2,-0.6 2,-0.8 -0.974 19.7-148.6-125.7 120.8 14.9 -13.4 19.9 40 41 A D E > - C 0 78A 76 -2,-0.5 3,-1.8 -21,-0.4 38,-0.2 -0.802 9.1-159.0 -86.6 109.5 16.4 -16.8 20.6 41 42 A M G > S+ 0 0 33 36,-3.1 3,-0.6 -2,-0.8 6,-0.4 0.603 86.9 65.4 -70.4 -11.5 19.7 -16.8 18.5 42 43 A K G 3 S+ 0 0 79 35,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.413 77.2 86.7 -87.0 -0.1 19.8 -20.7 18.6 43 44 A R G < S+ 0 0 75 -3,-1.8 2,-0.3 1,-0.2 -1,-0.2 0.616 104.8 10.3 -74.8 -15.4 16.6 -20.8 16.5 44 45 A A S X S- 0 0 57 -3,-0.6 3,-1.2 -4,-0.1 -1,-0.2 -0.959 73.2-119.8-160.1 151.2 18.7 -20.6 13.3 45 46 A V T 3 S+ 0 0 96 -2,-0.3 4,-0.2 1,-0.2 -1,-0.1 0.857 113.8 39.2 -59.5 -39.9 22.4 -20.7 12.3 46 47 A D T 3> S+ 0 0 112 1,-0.2 4,-2.3 2,-0.1 -1,-0.2 0.188 84.8 101.4-101.7 15.2 22.5 -17.2 10.9 47 48 A C H <> S+ 0 0 22 -3,-1.2 4,-3.5 -6,-0.4 5,-0.4 0.911 75.9 59.3 -63.6 -44.7 20.3 -15.5 13.5 48 49 A P H > S+ 0 0 64 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.889 112.7 40.0 -49.5 -42.6 23.3 -14.0 15.3 49 50 A E H > S+ 0 0 65 2,-0.2 4,-1.8 -4,-0.2 -2,-0.2 0.882 116.2 50.3 -73.4 -42.6 24.2 -12.2 12.1 50 51 A N H X S+ 0 0 102 -4,-2.3 4,-2.2 2,-0.2 -3,-0.2 0.929 113.1 44.3 -62.2 -48.2 20.6 -11.3 11.2 51 52 A I H X S+ 0 0 7 -4,-3.5 4,-2.5 1,-0.2 -1,-0.2 0.864 110.0 56.5 -68.8 -35.2 19.7 -9.9 14.6 52 53 A K H X S+ 0 0 77 -4,-1.4 4,-2.2 -5,-0.4 -1,-0.2 0.881 108.8 47.5 -60.5 -39.3 23.1 -8.0 14.7 53 54 A K H X S+ 0 0 91 -4,-1.8 4,-2.6 2,-0.2 5,-0.2 0.927 110.9 50.9 -65.9 -46.4 22.1 -6.3 11.4 54 55 A E H X S+ 0 0 15 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.893 112.3 47.4 -56.8 -42.7 18.6 -5.5 12.7 55 56 A I H X S+ 0 0 7 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.927 110.6 51.4 -66.5 -43.9 20.2 -3.9 15.8 56 57 A C H < S+ 0 0 75 -4,-2.2 4,-0.4 2,-0.2 -2,-0.2 0.901 113.2 44.7 -59.2 -44.9 22.7 -1.9 13.7 57 58 A I H >< S+ 0 0 4 -4,-2.6 3,-1.7 1,-0.2 4,-0.5 0.933 109.8 55.6 -66.5 -44.3 19.9 -0.5 11.5 58 59 A N H >< S+ 0 0 5 -4,-2.5 3,-1.5 1,-0.3 11,-0.4 0.871 100.1 60.2 -56.1 -38.5 17.7 0.2 14.6 59 60 A K T 3< S+ 0 0 137 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.677 100.6 56.9 -64.0 -18.0 20.5 2.3 16.1 60 61 A M T < S+ 0 0 81 -3,-1.7 2,-0.4 -4,-0.4 -1,-0.3 0.623 88.0 98.5 -82.8 -15.7 20.3 4.6 13.0 61 62 A L < + 0 0 4 -3,-1.5 8,-0.5 -4,-0.5 2,-0.2 -0.633 29.9 150.5 -95.9 125.8 16.6 5.5 13.4 62 63 A N + 0 0 115 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.658 30.0 118.9-149.1 86.7 15.2 8.6 14.9 63 64 A H > - 0 0 35 3,-0.4 3,-1.9 -2,-0.2 53,-0.0 -0.984 64.0-123.8-151.9 144.0 11.9 9.7 13.5 64 65 A E T 3 S+ 0 0 126 -2,-0.3 4,-0.1 1,-0.3 52,-0.1 0.621 112.5 49.5 -63.8 -17.5 8.4 10.2 14.9 65 66 A N T 3 S+ 0 0 13 79,-0.1 80,-2.6 50,-0.1 2,-0.4 0.085 100.9 75.1-109.9 23.4 6.9 7.8 12.3 66 67 A V B < S-e 145 0B 1 -3,-1.9 -3,-0.4 78,-0.3 80,-0.2 -1.000 94.6-103.2-132.0 131.7 9.4 5.0 12.9 67 68 A V - 0 0 7 78,-2.5 2,-0.1 -2,-0.4 -6,-0.1 -0.341 45.1-125.1 -53.4 120.3 9.3 2.7 16.0 68 69 A K - 0 0 71 -2,-0.1 16,-2.6 -4,-0.1 2,-0.5 -0.448 13.8-139.1 -74.6 144.3 12.2 4.1 18.3 69 70 A F E -D 83 0A 17 -8,-0.5 14,-0.2 -11,-0.4 3,-0.1 -0.911 18.4-178.8-104.5 124.0 14.9 1.8 19.5 70 71 A Y E - 0 0 117 12,-3.1 2,-0.3 -2,-0.5 13,-0.2 0.731 53.9 -82.6 -95.6 -25.6 16.1 2.2 23.1 71 72 A G E -D 82 0A 22 11,-1.1 11,-2.9 2,-0.0 -1,-0.4 -0.893 39.7-104.9 149.5-174.5 18.8 -0.4 23.2 72 73 A H E -D 81 0A 67 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.972 11.8-154.1-144.1 158.0 19.3 -4.1 23.7 73 74 A R E -D 80 0A 92 7,-1.9 7,-2.6 -2,-0.3 2,-0.4 -0.999 10.1-150.8-133.6 137.9 20.6 -6.6 26.2 74 75 A R E +D 79 0A 160 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.897 13.2 178.5-107.6 134.2 22.1 -10.1 25.6 75 76 A E E > -D 78 0A 108 3,-2.5 3,-1.4 -2,-0.4 2,-0.5 -0.810 65.7 -59.0-136.4 95.5 21.7 -12.9 28.1 76 77 A G T 3 S- 0 0 70 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.613 121.4 -14.5 68.1-116.9 23.4 -16.1 26.8 77 78 A N T 3 S+ 0 0 46 -2,-0.5 -36,-3.1 -3,-0.1 2,-0.5 0.297 119.0 92.5 -99.3 5.9 21.6 -16.9 23.5 78 79 A I E < -CD 40 75A 43 -3,-1.4 -3,-2.5 -38,-0.2 2,-0.4 -0.900 57.0-160.4-108.8 125.4 18.6 -14.6 24.0 79 80 A Q E -CD 39 74A 8 -40,-2.8 -40,-2.5 -2,-0.5 2,-0.5 -0.883 3.2-158.5-102.7 136.4 18.6 -11.0 22.7 80 81 A Y E -CD 38 73A 60 -7,-2.6 -7,-1.9 -2,-0.4 2,-0.6 -0.958 4.3-164.1-116.8 111.1 16.2 -8.4 24.2 81 82 A L E -CD 37 72A 0 -44,-3.0 -44,-2.6 -2,-0.5 2,-0.6 -0.875 10.2-147.9-100.2 118.7 15.4 -5.4 22.0 82 83 A F E +CD 36 71A 42 -11,-2.9 -12,-3.1 -2,-0.6 -11,-1.1 -0.785 28.5 173.6 -90.6 121.9 13.8 -2.5 23.8 83 84 A L E -CD 35 69A 22 -48,-3.3 -48,-2.7 -2,-0.6 -14,-0.2 -0.858 39.9 -85.0-133.1 153.8 11.4 -0.6 21.5 84 85 A E - 0 0 36 -16,-2.6 2,-0.4 -2,-0.3 -50,-0.1 -0.414 48.9-126.6 -58.2 124.5 8.8 2.2 21.6 85 86 A Y - 0 0 60 -52,-0.5 2,-0.7 -2,-0.2 -1,-0.1 -0.654 17.4-160.5 -81.4 131.5 5.5 0.7 22.6 86 87 A C > - 0 0 10 -2,-0.4 3,-1.7 52,-0.1 51,-0.3 -0.875 6.1-173.8-116.0 95.4 2.5 1.4 20.3 87 88 A S T 3 S+ 0 0 56 -2,-0.7 51,-0.2 1,-0.3 -1,-0.1 0.624 75.9 68.9 -74.4 -13.9 -0.6 0.9 22.3 88 89 A G T 3 S- 0 0 20 49,-2.2 -1,-0.3 1,-0.2 50,-0.2 0.545 94.1-148.8 -78.0 -8.6 -3.0 1.3 19.3 89 90 A G E < -F 137 0B 31 -3,-1.7 48,-2.0 48,-0.7 2,-0.2 -0.348 42.5 -9.8 78.7-158.0 -1.8 -1.9 17.8 90 91 A E E > -F 136 0B 68 46,-0.2 3,-1.2 1,-0.1 4,-0.3 -0.559 48.9-135.2 -82.5 140.7 -1.5 -2.8 14.1 91 92 A L G > S+ 0 0 0 44,-3.1 3,-2.1 41,-0.8 4,-0.4 0.830 104.0 74.6 -55.4 -32.8 -3.0 -0.7 11.3 92 93 A F G > S+ 0 0 93 40,-1.3 3,-1.3 43,-0.3 -1,-0.2 0.863 90.5 54.4 -47.0 -41.8 -4.2 -4.1 10.0 93 94 A D G < S+ 0 0 120 -3,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.511 100.2 60.2 -82.0 -2.4 -6.9 -4.2 12.7 94 95 A R G < S+ 0 0 85 -3,-2.1 2,-0.7 -4,-0.3 -1,-0.3 0.387 85.7 90.9 -94.4 -1.7 -8.3 -0.7 11.7 95 96 A I S < S- 0 0 26 -3,-1.3 6,-0.2 -4,-0.4 105,-0.1 -0.877 72.1-145.3 -98.7 115.7 -9.1 -2.0 8.2 96 97 A E B >> -H 100 0C 114 4,-2.7 4,-2.7 -2,-0.7 3,-2.4 -0.697 30.6-103.8 -81.7 124.8 -12.7 -3.4 8.0 97 98 A P T 34 S- 0 0 109 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.228 101.2 -0.9 -52.9 131.7 -12.9 -6.4 5.6 98 99 A D T 34 S+ 0 0 96 105,-2.8 105,-0.2 1,-0.1 106,-0.1 0.347 134.8 57.7 67.4 2.1 -14.5 -5.3 2.3 99 100 A I T <4 S- 0 0 97 -3,-2.4 2,-0.6 104,-0.2 104,-0.3 0.701 75.8-164.9-121.2 -50.3 -15.0 -1.8 3.5 100 101 A G B < -H 96 0C 2 -4,-2.7 -4,-2.7 102,-0.3 101,-0.2 -0.864 39.8 -67.8 96.8-124.1 -11.7 -0.3 4.5 101 102 A M - 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