==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE INHIBITOR 31-MAR-10 2KWA . COMPND 2 MOLECULE: KINASE A INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR R.M.G.HYNSON,A.KWAN,D.A.JACQUES,J.P.MACKAY,J.TREWHELLA . 101 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5761.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 71 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 17.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 2.0 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 . 12 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 26.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 2.0 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 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 0 0 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 G 0 0 113 0, 0.0 2,-0.4 0, 0.0 24,-0.0 0.000 360.0 360.0 360.0 110.0 23.1 -6.4 9.5 2 2 A S + 0 0 129 2,-0.0 2,-0.3 3,-0.0 0, 0.0 -0.773 360.0 158.1 -96.1 138.2 21.4 -6.9 6.1 3 3 A M - 0 0 109 -2,-0.4 3,-0.1 3,-0.0 0, 0.0 -0.978 50.0-120.1-152.9 163.0 17.8 -8.0 5.9 4 4 A T - 0 0 30 -2,-0.3 3,-0.2 1,-0.2 94,-0.1 -0.009 68.4 -99.6 -95.8 30.4 14.9 -7.9 3.4 5 5 A V - 0 0 6 1,-0.1 2,-0.6 16,-0.1 -1,-0.2 0.421 25.7-112.9 62.3 151.0 12.8 -5.9 5.9 6 6 A R + 0 0 130 -3,-0.1 2,-0.3 17,-0.1 -1,-0.1 -0.861 44.0 174.7-115.9 94.5 10.1 -7.5 8.1 7 7 A Y - 0 0 4 -2,-0.6 2,-0.4 -3,-0.2 14,-0.3 -0.771 12.9-161.2-105.0 147.3 6.8 -6.1 6.9 8 8 A Q E -A 20 0A 65 12,-3.1 12,-2.4 -2,-0.3 2,-0.5 -0.985 8.8-144.9-132.0 135.9 3.4 -7.1 8.2 9 9 A I E +A 19 0A 34 -2,-0.4 2,-0.3 10,-0.2 10,-0.2 -0.890 23.1 175.5-101.9 124.8 0.0 -6.6 6.6 10 10 A E E -A 18 0A 78 8,-2.7 8,-2.0 -2,-0.5 2,-0.5 -0.817 36.9 -97.8-121.3 165.5 -3.0 -6.0 8.8 11 11 A Q E -A 17 0A 62 -2,-0.3 6,-0.2 6,-0.2 4,-0.0 -0.742 24.7-154.8 -87.3 127.6 -6.6 -5.2 8.2 12 12 A L - 0 0 50 4,-2.1 5,-0.2 -2,-0.5 -1,-0.2 0.911 61.3 -65.3 -68.3 -47.3 -7.4 -1.5 8.4 13 13 A G S S- 0 0 60 3,-0.7 -2,-0.1 0, 0.0 4,-0.0 -0.069 97.3 -25.0-166.6 -83.1 -11.0 -1.8 9.2 14 14 A D S S+ 0 0 138 65,-0.0 65,-0.2 3,-0.0 -3,-0.0 0.701 133.7 2.7-118.8 -44.7 -13.6 -3.3 6.9 15 15 A S S S+ 0 0 21 63,-0.1 47,-0.8 64,-0.1 2,-0.3 -0.213 108.1 85.6-146.2 43.5 -12.3 -2.9 3.3 16 16 A A E - B 0 61A 7 45,-0.2 -4,-2.1 47,-0.1 -3,-0.7 -0.974 57.4-142.8-144.5 156.6 -8.8 -1.3 3.6 17 17 A M E -AB 11 60A 0 43,-3.2 43,-3.0 -2,-0.3 2,-0.4 -0.973 7.9-168.3-128.0 134.7 -5.3 -2.6 4.1 18 18 A M E -AB 10 59A 37 -8,-2.0 -8,-2.7 -2,-0.4 2,-0.5 -0.985 6.5-168.1-125.2 130.1 -2.4 -1.2 6.0 19 19 A I E -AB 9 58A 0 39,-2.4 39,-3.2 -2,-0.4 2,-0.4 -0.951 1.4-166.6-121.2 118.7 1.2 -2.6 5.7 20 20 A R E -AB 8 57A 86 -12,-2.4 -12,-3.1 -2,-0.5 37,-0.3 -0.839 8.3-174.2-103.5 139.7 4.0 -1.7 8.0 21 21 A F - 0 0 6 35,-3.1 2,-0.1 -2,-0.4 -14,-0.1 -0.128 33.9 -69.7-106.5-151.5 7.6 -2.6 7.1 22 22 A G + 0 0 8 -2,-0.1 -1,-0.2 -15,-0.1 2,-0.2 -0.400 46.6 176.0 -97.9 179.3 10.8 -2.3 9.1 23 23 A E + 0 0 90 -2,-0.1 2,-2.7 6,-0.1 4,-0.1 -0.801 46.5 72.2-158.9-162.5 12.8 0.8 10.1 24 24 A E S S+ 0 0 177 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 -0.350 125.5 22.8 74.0 -57.9 15.8 2.1 12.1 25 25 A I S S+ 0 0 104 -2,-2.7 2,-0.4 1,-0.1 3,-0.2 0.014 103.1 99.6-120.3 24.9 18.2 0.7 9.4 26 26 A N > + 0 0 10 1,-0.2 4,-3.1 2,-0.1 5,-0.2 -0.512 25.2 148.9-116.6 62.9 15.6 0.7 6.6 27 27 A E H > S+ 0 0 132 -2,-0.4 4,-2.1 1,-0.2 5,-0.3 0.786 76.8 65.7 -60.4 -27.0 16.1 3.8 4.5 28 28 A Q H > S+ 0 0 71 -3,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.962 109.8 33.7 -55.8 -54.1 14.9 1.5 1.8 29 29 A V H > S+ 0 0 0 2,-0.2 4,-3.5 1,-0.2 5,-0.4 0.944 114.1 59.7 -66.8 -48.6 11.5 1.4 3.4 30 30 A N H < S+ 0 0 77 -4,-3.1 4,-0.3 1,-0.2 -1,-0.2 0.822 117.7 31.7 -51.9 -36.7 11.7 4.9 4.8 31 31 A G H X S+ 0 0 39 -4,-2.1 4,-1.3 -5,-0.2 -1,-0.2 0.833 120.4 50.2 -90.1 -34.6 12.0 6.2 1.2 32 32 A I H X S+ 0 0 31 -4,-2.3 4,-2.7 -5,-0.3 7,-0.2 0.811 102.8 57.9 -79.7 -29.1 9.9 3.6 -0.6 33 33 A V H X S+ 0 0 1 -4,-3.5 4,-0.7 2,-0.2 -1,-0.2 0.846 108.1 50.1 -68.7 -28.7 6.9 3.8 1.7 34 34 A H H 4 S+ 0 0 141 -5,-0.4 4,-0.4 -4,-0.3 3,-0.3 0.886 118.6 37.1 -70.1 -39.7 6.8 7.5 0.7 35 35 A A H X S+ 0 0 47 -4,-1.3 4,-2.9 1,-0.2 3,-0.4 0.711 102.1 75.2 -84.8 -21.4 7.0 6.5 -3.0 36 36 A A H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.3 5,-0.2 0.775 86.9 62.3 -64.4 -27.5 4.8 3.5 -2.6 37 37 A A H X S+ 0 0 11 -4,-0.7 4,-1.1 -3,-0.3 -1,-0.3 0.941 114.5 33.5 -61.5 -44.5 1.8 5.7 -2.4 38 38 A A H > S+ 0 0 35 -4,-0.4 4,-1.6 -3,-0.4 -2,-0.3 0.809 112.7 62.8 -78.9 -31.9 2.6 6.8 -5.8 39 39 A Y H X S+ 0 0 62 -4,-2.9 4,-1.4 1,-0.2 3,-0.2 0.921 107.9 43.2 -57.5 -44.6 4.0 3.4 -6.8 40 40 A I H < S+ 0 0 3 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.833 111.3 54.0 -71.4 -33.3 0.5 1.9 -6.2 41 41 A E H < S+ 0 0 114 -4,-1.1 -1,-0.2 -5,-0.2 -2,-0.2 0.697 109.5 48.1 -79.0 -18.9 -1.3 4.8 -8.0 42 42 A E H < S+ 0 0 149 -4,-1.6 -1,-0.2 -3,-0.2 -2,-0.2 0.774 126.3 28.3 -85.2 -30.3 0.9 4.3 -11.1 43 43 A Q S < S+ 0 0 78 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 -0.532 97.6 147.2-127.1 64.5 0.3 0.5 -11.1 44 44 A P - 0 0 57 0, 0.0 -3,-0.1 0, 0.0 -4,-0.0 -0.245 48.7-110.2 -98.3 178.1 -3.1 0.3 -9.4 45 45 A F > - 0 0 9 -2,-0.1 3,-2.9 -5,-0.1 22,-0.1 -0.861 38.3-108.2-106.9 146.7 -6.3 -1.8 -9.5 46 46 A P T 3 S+ 0 0 114 0, 0.0 21,-0.1 0, 0.0 -1,-0.0 0.603 119.2 53.4 -51.6 -15.3 -9.5 -0.3 -10.9 47 47 A G T 3 S+ 0 0 5 16,-0.1 16,-3.7 19,-0.1 2,-0.2 0.172 76.6 136.5-106.8 15.2 -10.9 -0.2 -7.4 48 48 A F E < +C 62 0A 52 -3,-2.9 14,-0.2 14,-0.2 3,-0.1 -0.437 21.9 170.2 -65.5 134.1 -8.1 1.8 -5.9 49 49 A I E - 0 0 99 12,-1.6 2,-0.3 1,-0.4 13,-0.3 0.805 52.5 -28.0-110.2 -59.7 -9.2 4.6 -3.6 50 50 A E E -C 61 0A 106 11,-1.9 11,-3.3 2,-0.0 -1,-0.4 -0.988 41.5-160.3-161.7 157.3 -6.4 6.1 -1.6 51 51 A C E -C 60 0A 17 -2,-0.3 9,-0.2 9,-0.2 -10,-0.1 -0.925 8.8-170.8-150.1 121.6 -2.9 5.4 -0.2 52 52 A I E -C 59 0A 76 7,-2.9 7,-2.9 -2,-0.3 2,-0.5 -0.959 21.9-129.1-120.4 130.8 -1.2 7.4 2.6 53 53 A P E -C 58 0A 54 0, 0.0 2,-0.2 0, 0.0 5,-0.2 -0.644 15.9-167.8 -78.9 122.9 2.5 6.9 3.6 54 54 A A - 0 0 45 3,-3.9 2,-2.8 -2,-0.5 4,-0.1 -0.381 51.7 -95.2-111.1 50.1 2.8 6.5 7.4 55 55 A F S S+ 0 0 150 1,-0.3 -22,-0.2 -2,-0.2 -21,-0.2 -0.274 116.2 5.5 76.6 -56.8 6.6 6.9 7.7 56 56 A T S S+ 0 0 20 -2,-2.8 -35,-3.1 -23,-0.1 2,-0.3 0.164 127.5 66.6-137.8 14.2 7.3 3.1 7.6 57 57 A S E -B 20 0A 12 -37,-0.3 -3,-3.9 -27,-0.1 2,-0.6 -0.962 69.1-134.2-138.7 152.6 3.8 1.9 6.9 58 58 A L E -BC 19 53A 0 -39,-3.2 -39,-2.4 -2,-0.3 2,-1.0 -0.934 7.4-159.3-112.2 114.4 1.3 2.1 4.0 59 59 A T E -BC 18 52A 15 -7,-2.9 -7,-2.9 -2,-0.6 2,-0.6 -0.818 22.1-171.8 -91.2 103.9 -2.3 3.0 4.8 60 60 A V E -BC 17 51A 0 -43,-3.0 -43,-3.2 -2,-1.0 2,-0.3 -0.873 7.4-173.1-112.0 114.0 -3.9 1.6 1.6 61 61 A F E +BC 16 50A 65 -11,-3.3 -11,-1.9 -2,-0.6 -12,-1.6 -0.779 15.7 150.2-105.5 148.9 -7.6 2.3 1.0 62 62 A Y E - C 0 48A 9 -47,-0.8 2,-0.6 -2,-0.3 -14,-0.2 -0.962 47.0 -84.8-166.5 172.9 -9.6 0.8 -1.9 63 63 A D >> - 0 0 53 -16,-3.7 3,-1.2 -2,-0.3 4,-0.9 -0.843 23.3-154.2 -98.5 119.6 -13.0 -0.3 -3.1 64 64 A M H 3> S+ 0 0 73 -2,-0.6 4,-3.1 1,-0.3 5,-0.3 0.728 88.1 74.8 -65.6 -20.2 -13.9 -3.9 -2.1 65 65 A Y H 3> S+ 0 0 128 1,-0.2 4,-0.7 2,-0.2 -1,-0.3 0.857 101.1 41.1 -60.7 -33.6 -16.2 -4.1 -5.2 66 66 A E H <4 S+ 0 0 12 -3,-1.2 4,-0.3 2,-0.2 -1,-0.2 0.716 114.0 51.6 -90.3 -22.2 -13.2 -4.5 -7.5 67 67 A V H >X S+ 0 0 2 -4,-0.9 4,-2.5 2,-0.2 3,-1.1 0.871 107.2 52.1 -82.3 -37.7 -11.4 -6.8 -5.2 68 68 A Y H 3< S+ 0 0 133 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.805 99.6 66.5 -58.4 -31.6 -14.4 -9.0 -4.9 69 69 A K T 3< S+ 0 0 115 -4,-0.7 -1,-0.3 -5,-0.3 -2,-0.2 0.771 116.8 25.7 -60.6 -27.0 -14.2 -8.9 -8.7 70 70 A H T <4 S+ 0 0 83 -3,-1.1 -2,-0.2 -4,-0.3 -3,-0.1 0.833 75.3 144.1 -93.7 -76.1 -11.0 -10.8 -8.1 71 71 A L < - 0 0 29 -4,-2.5 3,-0.1 7,-0.2 -3,-0.1 0.858 46.0-147.0 31.4 66.7 -11.4 -12.7 -4.8 72 72 A P > - 0 0 62 0, 0.0 3,-2.3 0, 0.0 2,-0.9 -0.174 27.9 -87.2 -59.7 153.1 -9.4 -15.8 -6.0 73 73 A Q T 3 S+ 0 0 192 1,-0.3 3,-0.1 3,-0.1 -2,-0.0 -0.476 123.8 33.4 -70.1 103.0 -10.4 -19.2 -4.7 74 74 A G T 3 S+ 0 0 68 -2,-0.9 2,-0.7 1,-0.4 -1,-0.3 -0.148 92.0 103.4 137.3 -34.1 -8.4 -19.4 -1.5 75 75 A I < + 0 0 29 -3,-2.3 -1,-0.4 1,-0.2 6,-0.1 -0.702 45.5 179.1 -75.5 113.6 -8.6 -15.7 -0.8 76 76 A S + 0 0 105 -2,-0.7 -1,-0.2 -3,-0.1 -3,-0.1 0.474 61.5 54.0 -97.9 -3.3 -11.2 -15.6 2.0 77 77 A S S > S- 0 0 39 1,-0.1 4,-1.1 -3,-0.0 3,-0.4 -0.993 73.4-133.2-140.3 135.0 -11.0 -11.8 2.4 78 78 A P H >> S+ 0 0 20 0, 0.0 4,-1.5 0, 0.0 3,-1.5 0.939 112.1 47.0 -45.5 -58.3 -11.3 -8.8 0.0 79 79 A F H 3> S+ 0 0 35 1,-0.3 4,-1.4 -65,-0.2 -64,-0.1 0.803 105.7 62.4 -56.5 -29.4 -8.2 -7.1 1.5 80 80 A E H 3> S+ 0 0 42 -3,-0.4 4,-0.5 1,-0.2 -1,-0.3 0.768 101.9 49.7 -71.7 -25.4 -6.4 -10.4 1.1 81 81 A S H XX S+ 0 0 2 -3,-1.5 4,-1.0 -4,-1.1 3,-0.9 0.877 106.8 55.5 -77.5 -38.4 -7.0 -10.3 -2.7 82 82 A V H 3X S+ 0 0 0 -4,-1.5 4,-2.2 1,-0.2 5,-0.3 0.800 92.9 71.0 -63.3 -32.3 -5.6 -6.8 -2.8 83 83 A K H 3X S+ 0 0 15 -4,-1.4 4,-3.3 1,-0.2 -1,-0.2 0.890 99.4 48.2 -51.3 -39.5 -2.4 -8.0 -1.1 84 84 A R H X S+ 0 0 4 -4,-2.2 4,-3.8 2,-0.1 3,-1.0 0.865 111.6 62.2 -86.3 -38.6 0.1 -4.7 -4.5 87 87 A E H 3X>S+ 0 0 1 -4,-3.3 4,-2.6 -5,-0.3 5,-0.5 0.914 97.3 56.4 -49.7 -52.6 2.6 -7.6 -3.7 88 88 A E H 3<5S+ 0 0 111 -4,-2.2 4,-0.3 1,-0.2 -1,-0.3 0.780 118.5 35.9 -57.2 -25.5 3.5 -8.1 -7.4 89 89 A R H <45S+ 0 0 42 -3,-1.0 -2,-0.2 -4,-0.3 -1,-0.2 0.878 125.9 38.6 -87.4 -48.5 4.5 -4.4 -7.4 90 90 A L H ><5S+ 0 0 2 -4,-3.8 3,-3.0 1,-0.2 4,-0.5 0.973 107.8 60.0 -66.0 -59.3 5.9 -4.2 -3.8 91 91 A A G ><>S+ 0 0 8 -4,-2.6 5,-2.7 1,-0.3 3,-1.6 0.779 92.8 67.4 -43.8 -40.1 7.7 -7.6 -3.6 92 92 A E G 3 >5 + 0 0 0 1,-0.3 3,-2.2 -5,-0.3 4,-2.0 0.484 68.5 90.7 -63.6 -7.4 9.8 -8.2 0.1 96 96 A D G 34