==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE INHIBITOR 24-JUN-08 2ZP2 . COMPND 2 MOLECULE: KINASE A INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR D.B.LANGLEY,D.A.JACQUES . 242 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11424.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 140 57.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 54 22.3 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 17 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 0 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 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 PARALLEL BRIDGES PER LADDER . 4 5 2 4 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 0 2 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 1 100 A R 0 0 101 0, 0.0 112,-1.4 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 86.6 -8.4 3.9 -14.0 2 101 A I E -a 113 0A 130 110,-0.2 2,-0.4 112,-0.1 112,-0.2 -0.427 360.0-164.5 -67.8 140.7 -11.1 2.0 -12.0 3 102 A V E -a 114 0A 24 110,-2.5 112,-1.3 -2,-0.1 2,-1.0 -0.923 10.1-148.5-133.2 104.2 -9.7 -0.1 -9.1 4 103 A E E -a 115 0A 77 -2,-0.4 112,-0.2 110,-0.2 110,-0.1 -0.640 15.4-161.0 -81.6 102.7 -12.0 -2.8 -7.7 5 104 A I E -a 116 0A 13 110,-1.2 112,-3.2 -2,-1.0 2,-0.6 -0.741 4.0-151.6 -85.9 117.3 -11.2 -3.1 -4.0 6 105 A P E +a 117 0A 43 0, 0.0 2,-0.4 0, 0.0 112,-0.2 -0.794 22.8 175.7 -89.4 123.7 -12.4 -6.3 -2.4 7 106 A V E -a 118 0A 0 110,-2.6 112,-0.7 -2,-0.6 2,-0.3 -0.984 31.1-138.2-135.8 130.5 -13.1 -5.9 1.4 8 107 A C E -B 100 0A 16 92,-1.9 92,-1.8 -2,-0.4 2,-0.4 -0.615 34.6-140.9 -68.9 137.7 -14.5 -8.1 4.1 9 108 A Y E -B 99 0A 27 110,-0.3 90,-0.3 -2,-0.3 4,-0.1 -0.873 44.5 -20.5-113.0 139.7 -16.9 -6.0 6.2 10 109 A G S >> S+ 0 0 6 88,-2.8 3,-1.0 -2,-0.4 4,-0.7 -0.011 88.4 79.1 66.7-170.0 -17.4 -5.9 10.0 11 110 A G T 34 S- 0 0 70 3,-0.4 6,-0.2 1,-0.3 -1,-0.1 -0.472 119.5 -20.5 68.7-141.2 -16.6 -8.6 12.6 12 111 A E T 34 S+ 0 0 96 1,-0.2 -1,-0.3 -2,-0.1 -2,-0.1 0.802 144.9 55.2 -65.4 -29.7 -12.9 -8.6 13.5 13 112 A F T <4 S+ 0 0 72 -3,-1.0 86,-0.4 1,-0.3 64,-0.2 0.920 115.6 35.3 -71.0 -43.8 -12.1 -6.7 10.3 14 113 A G >< + 0 0 3 -4,-0.7 3,-2.0 84,-0.4 -3,-0.4 -0.635 65.0 176.6-115.4 72.2 -14.5 -3.9 11.0 15 114 A P T 3 S+ 0 0 69 0, 0.0 3,-0.2 0, 0.0 4,-0.2 0.697 82.5 41.7 -40.5 -30.7 -14.6 -3.1 14.8 16 115 A D T 3> S+ 0 0 12 81,-2.8 4,-2.4 1,-0.2 5,-0.2 0.018 73.2 107.4-118.8 29.6 -16.9 -0.2 14.3 17 116 A L H <> S+ 0 0 9 -3,-2.0 4,-2.1 80,-0.2 5,-0.2 0.820 85.2 52.9 -71.0 -29.8 -19.5 -1.3 11.7 18 117 A E H > S+ 0 0 68 -4,-0.3 4,-3.4 -3,-0.2 -1,-0.2 0.922 111.7 43.9 -69.6 -43.0 -22.0 -1.5 14.6 19 118 A E H > S+ 0 0 39 2,-0.2 4,-3.0 3,-0.2 5,-0.3 0.967 114.0 49.7 -64.4 -53.4 -21.3 2.1 15.7 20 119 A V H X S+ 0 0 0 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.928 119.1 38.9 -48.3 -54.8 -21.4 3.4 12.1 21 120 A A H <>S+ 0 0 1 -4,-2.1 5,-2.9 2,-0.2 -1,-0.2 0.922 116.5 52.8 -61.1 -48.9 -24.7 1.6 11.6 22 121 A K H ><5S+ 0 0 66 -4,-3.4 3,-1.3 3,-0.2 -2,-0.2 0.970 106.5 50.4 -51.7 -66.3 -26.0 2.5 15.1 23 122 A I H 3<5S+ 0 0 100 -4,-3.0 2,-0.9 1,-0.3 -1,-0.2 0.868 111.9 48.4 -37.8 -55.3 -25.3 6.2 14.9 24 123 A N T 3<5S- 0 0 39 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.1 -0.233 115.7-110.4 -89.5 45.7 -27.2 6.5 11.5 25 124 A Q T < 5S+ 0 0 100 -3,-1.3 2,-0.3 -2,-0.9 -3,-0.2 0.757 82.8 116.3 27.9 51.0 -30.2 4.6 12.7 26 125 A L < - 0 0 67 -5,-2.9 -1,-0.1 -4,-0.2 -2,-0.1 -0.852 65.6-103.7-139.0 169.3 -29.1 1.7 10.3 27 126 A S > - 0 0 58 -2,-0.3 4,-3.1 1,-0.1 3,-0.4 -0.660 26.3-120.9 -96.0 151.6 -28.0 -1.9 10.2 28 127 A P H > S+ 0 0 65 0, 0.0 4,-1.7 0, 0.0 -1,-0.1 0.874 119.3 51.9 -51.6 -38.0 -24.4 -3.2 9.7 29 128 A E H > S+ 0 0 66 2,-0.2 4,-1.1 1,-0.2 5,-0.1 0.794 110.4 47.4 -71.7 -28.9 -25.8 -5.1 6.7 30 129 A E H > S+ 0 0 22 -3,-0.4 4,-1.0 2,-0.2 -1,-0.2 0.904 109.1 54.0 -76.9 -43.3 -27.4 -1.8 5.4 31 130 A V H X S+ 0 0 1 -4,-3.1 4,-2.2 2,-0.2 3,-0.2 0.846 103.8 57.9 -54.5 -39.4 -24.1 0.1 5.9 32 131 A I H X S+ 0 0 44 -4,-1.7 4,-2.6 1,-0.2 5,-0.2 0.987 109.9 39.4 -59.4 -61.0 -22.2 -2.5 3.9 33 132 A D H < S+ 0 0 99 -4,-1.1 4,-0.4 1,-0.2 -1,-0.2 0.543 111.9 58.5 -74.9 -5.2 -24.1 -2.1 0.6 34 133 A I H < S+ 0 0 55 -4,-1.0 4,-0.4 -3,-0.2 3,-0.3 0.905 111.2 42.1 -74.9 -51.1 -24.5 1.6 1.1 35 134 A H H >< S+ 0 0 2 -4,-2.2 3,-1.3 1,-0.2 81,-0.3 0.902 116.2 49.1 -56.5 -45.1 -20.6 1.9 1.1 36 135 A T T 3< S+ 0 0 36 -4,-2.6 -1,-0.2 1,-0.3 -3,-0.2 0.711 102.0 63.3 -72.6 -21.5 -20.4 -0.7 -1.7 37 136 A N T 3 S+ 0 0 70 -4,-0.4 -1,-0.3 -3,-0.3 -2,-0.2 0.633 90.7 101.0 -69.4 -15.4 -23.1 1.4 -3.7 38 137 A G < - 0 0 13 -3,-1.3 2,-0.4 -4,-0.4 78,-0.2 -0.085 61.0-150.4 -78.8 170.2 -20.6 4.2 -3.8 39 138 A E - 0 0 127 16,-0.3 2,-0.5 76,-0.1 76,-0.2 -0.915 23.4-159.9-143.0 108.1 -18.2 5.5 -6.5 40 139 A Y E -C 114 0A 2 74,-2.4 74,-2.7 -2,-0.4 2,-0.6 -0.797 15.8-151.6-112.0 122.5 -15.2 7.1 -5.1 41 140 A V E -CD 113 54A 79 13,-1.8 13,-3.1 -2,-0.5 2,-0.3 -0.796 29.2-130.0 -84.3 122.9 -12.7 9.6 -6.6 42 141 A V E + D 0 53A 2 70,-2.2 69,-3.1 -2,-0.6 2,-0.3 -0.579 38.1 160.4 -74.6 130.8 -9.3 9.1 -4.9 43 142 A Y E - D 0 52A 66 9,-3.1 9,-1.5 -2,-0.3 2,-0.3 -0.883 19.6-159.8-139.9 175.8 -7.6 12.2 -3.6 44 143 A M - 0 0 66 -2,-0.3 2,-0.3 7,-0.2 65,-0.0 -0.915 4.3-160.0-143.8 166.4 -4.8 13.3 -1.2 45 144 A L 0 0 89 -2,-0.3 5,-0.2 5,-0.2 4,-0.1 -0.976 360.0 360.0-152.3 151.1 -3.7 16.4 0.8 46 145 A G 0 0 110 -2,-0.3 -1,-0.0 2,-0.1 0, 0.0 0.773 360.0 360.0 62.1 360.0 -0.7 17.8 2.5 47 ! 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 48 148 A P 0 0 116 0, 0.0 -2,-0.1 0, 0.0 -4,-0.0 0.000 360.0 360.0 360.0 -74.6 0.9 11.6 3.3 49 149 A G + 0 0 52 1,-0.4 -3,-0.0 -4,-0.1 -5,-0.0 0.467 360.0 136.8 98.3 19.6 0.6 9.2 0.4 50 150 A F - 0 0 25 -5,-0.2 2,-1.4 38,-0.1 -1,-0.4 -0.867 59.4-121.5-103.6 137.5 -2.7 8.1 2.0 51 151 A P - 0 0 8 0, 0.0 35,-0.8 0, 0.0 -7,-0.2 -0.592 25.8-167.2 -92.6 85.8 -5.6 7.6 -0.4 52 152 A F E -DE 43 85A 29 -9,-1.5 -9,-3.1 -2,-1.4 2,-0.6 -0.419 14.6-142.7 -63.5 143.6 -8.5 9.8 0.8 53 153 A L E -DE 42 84A 1 31,-2.0 31,-1.3 -11,-0.2 3,-0.5 -0.919 10.9-159.6-120.8 107.3 -11.7 8.7 -1.0 54 154 A G E +D 41 0A 23 -13,-3.1 -13,-1.8 -2,-0.6 29,-0.1 -0.576 64.5 56.9 -81.5 145.3 -14.2 11.4 -2.1 55 155 A G + 0 0 60 27,-0.3 -16,-0.3 1,-0.2 -1,-0.2 0.302 61.8 155.6 125.0 -5.8 -17.8 10.5 -2.8 56 156 A M - 0 0 20 -3,-0.5 2,-0.3 26,-0.3 -1,-0.2 -0.167 46.8-106.7 -62.1 143.3 -19.2 8.9 0.3 57 157 A S > - 0 0 39 1,-0.1 3,-1.7 -23,-0.1 4,-0.1 -0.493 15.4-139.4 -65.9 128.7 -22.9 8.8 1.2 58 158 A K G > S+ 0 0 81 1,-0.3 3,-1.2 -2,-0.3 -1,-0.1 0.729 99.4 72.8 -58.0 -25.4 -24.0 11.2 4.0 59 159 A R G 3 S+ 0 0 54 1,-0.3 -1,-0.3 23,-0.0 -35,-0.0 0.678 103.6 40.2 -67.2 -17.3 -26.3 8.4 5.3 60 160 A I G < S+ 0 0 1 -3,-1.7 -1,-0.3 -26,-0.1 -2,-0.2 0.247 85.0 135.5-114.8 10.9 -23.2 6.5 6.4 61 161 A A < + 0 0 25 -3,-1.2 21,-0.2 -4,-0.1 -37,-0.1 -0.100 30.0 179.9 -48.4 156.0 -21.3 9.5 7.8 62 162 A A B -H 81 0B 6 19,-2.7 19,-3.7 21,-0.1 21,-0.2 -0.946 26.9-114.6-164.3 142.2 -19.6 9.0 11.2 63 163 A P - 0 0 75 0, 0.0 2,-0.2 0, 0.0 16,-0.1 -0.466 41.9 -98.4 -79.5 154.9 -17.5 10.9 13.7 64 164 A R - 0 0 58 1,-0.1 31,-0.2 -2,-0.1 16,-0.1 -0.487 50.5 -88.1 -71.6 139.7 -13.9 9.9 14.4 65 165 A K - 0 0 80 29,-2.3 29,-0.2 -2,-0.2 -1,-0.1 -0.247 36.9-123.1 -46.1 127.2 -13.3 7.9 17.5 66 166 A S S S+ 0 0 135 1,-0.1 -1,-0.1 -3,-0.1 28,-0.1 0.800 99.0 37.6 -41.7 -46.2 -12.8 10.3 20.5 67 167 A S S S- 0 0 67 26,-0.1 -1,-0.1 27,-0.0 26,-0.1 -0.962 94.0-116.9-114.0 131.3 -9.4 8.7 21.3 68 168 A P - 0 0 98 0, 0.0 26,-0.2 0, 0.0 -2,-0.1 -0.316 25.3-117.0 -62.5 144.8 -7.0 7.5 18.5 69 169 A R - 0 0 50 24,-0.4 24,-1.0 1,-0.1 3,-0.3 -0.571 16.4-130.4 -71.3 145.8 -6.1 3.9 18.2 70 170 A P S S+ 0 0 109 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.714 93.1 7.9 -67.0 -22.0 -2.4 3.2 18.7 71 171 A S - 0 0 61 22,-0.1 19,-0.1 21,-0.1 20,-0.0 -0.676 56.9-164.3-167.2 113.9 -2.5 1.2 15.4 72 172 A I - 0 0 0 19,-3.8 19,-0.2 -3,-0.3 2,-0.1 -0.773 42.9-110.0 -83.6 135.2 -5.1 0.6 12.7 73 173 A P > - 0 0 51 0, 0.0 3,-1.7 0, 0.0 14,-0.2 -0.402 34.9 -96.8 -68.6 146.3 -4.0 -2.4 10.7 74 174 A A T 3 S+ 0 0 45 1,-0.3 15,-0.1 16,-0.1 16,-0.1 -0.315 111.5 32.0 -55.4 140.2 -2.8 -1.9 7.1 75 175 A G T 3 S+ 0 0 8 12,-4.0 26,-2.4 1,-0.2 -1,-0.3 0.356 85.5 144.2 87.4 -4.1 -5.6 -2.5 4.6 76 176 A S E < -F 100 0A 0 -3,-1.7 11,-2.2 24,-0.2 2,-0.4 -0.118 42.4-142.5 -56.2 162.9 -8.3 -1.3 7.0 77 177 A V E +FG 99 86A 0 22,-1.5 21,-2.6 -64,-0.2 22,-1.1 -0.957 28.8 177.1-134.5 115.7 -11.2 0.6 5.4 78 178 A G E -FG 97 85A 0 7,-2.7 7,-1.0 -2,-0.4 2,-0.4 -0.689 28.9-143.0-123.4 168.0 -12.5 3.6 7.5 79 179 A I E +FG 96 84A 0 17,-1.4 17,-2.2 -2,-0.2 2,-0.5 -0.998 14.7 178.2-127.8 124.1 -14.9 6.5 7.7 80 180 A A E > - G 0 83A 16 3,-2.9 3,-1.2 -2,-0.4 2,-0.7 -0.940 69.4 -45.3-125.0 107.8 -14.0 9.8 9.3 81 181 A G B 3 S-H 62 0B 34 -19,-3.7 -19,-2.7 -2,-0.5 -2,-0.0 -0.644 123.4 -26.1 80.1-113.1 -16.9 12.3 9.1 82 182 A L T 3 S+ 0 0 65 -2,-0.7 2,-0.4 -21,-0.2 -27,-0.3 -0.163 121.1 99.2-122.2 33.0 -18.2 12.1 5.5 83 183 A Q E < - G 0 80A 69 -3,-1.2 -3,-2.9 -21,-0.2 2,-0.2 -0.985 50.6-172.9-119.3 127.9 -14.8 10.9 4.2 84 184 A T E +EG 53 79A 0 -31,-1.3 -31,-2.0 -2,-0.4 -5,-0.2 -0.516 17.0 143.2-105.5-177.8 -14.1 7.2 3.5 85 185 A G E -EG 52 78A 0 -7,-1.0 -7,-2.7 -33,-0.2 2,-0.3 -0.730 40.0-101.0 153.7 159.4 -10.7 5.6 2.6 86 186 A V E - G 0 77A 2 -35,-0.8 -9,-0.2 -9,-0.2 -10,-0.1 -0.695 26.9-126.7-105.8 151.0 -8.2 2.7 2.8 87 187 A Y - 0 0 18 -11,-2.2 -12,-4.0 -2,-0.3 -11,-0.2 -0.861 17.0-173.2-101.8 109.0 -5.1 2.4 4.9 88 188 A P S S+ 0 0 42 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.955 76.1 18.9 -62.3 -51.4 -1.9 1.5 2.9 89 189 A I S S- 0 0 127 -15,-0.1 2,-1.2 -16,-0.1 -17,-0.1 -0.875 98.8 -87.2-120.3 157.7 0.2 1.0 6.0 90 190 A S + 0 0 61 -2,-0.3 -16,-0.1 -16,-0.1 -3,-0.0 -0.460 60.6 162.5 -64.6 93.5 -0.6 0.4 9.7 91 191 A T - 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