==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 30-AUG-12 4GV0 . COMPND 2 MOLECULE: POLY [ADP-RIBOSE] POLYMERASE 3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.KARLBERG,A.G.THORSELL,A.E.G.LINDGREN,T.EKBLAD,S.SPJUT, . 354 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17187.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 232 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 15.8 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 24 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 95 26.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 2 1 1 1 0 2 2 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 1 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 PARALLEL BRIDGES PER LADDER . 2 0 4 1 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 ANTIPARALLEL BRIDGES PER LADDER . 3 0 1 0 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 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 1 176 A S 0 0 165 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 119.5 22.9 40.4 23.3 2 177 A M - 0 0 181 1,-0.1 2,-0.2 131,-0.0 130,-0.0 -0.284 360.0-132.1 -55.7 127.9 20.3 37.6 23.6 3 178 A K - 0 0 83 -2,-0.1 2,-0.4 1,-0.1 130,-0.2 -0.605 24.4-112.9 -78.4 145.2 19.6 35.7 20.4 4 179 A R E -a 133 0A 161 128,-1.6 130,-2.9 -2,-0.2 2,-0.7 -0.658 19.5-144.2 -74.4 129.5 16.0 35.2 19.5 5 180 A V E -a 134 0A 86 -2,-0.4 131,-0.1 128,-0.2 3,-0.1 -0.872 22.6-137.0 -92.5 116.2 14.8 31.6 19.6 6 181 A Q - 0 0 77 128,-3.2 130,-0.2 -2,-0.7 3,-0.1 -0.416 27.9 -92.4 -75.0 152.4 12.3 31.2 16.7 7 182 A P - 0 0 119 0, 0.0 129,-0.3 0, 0.0 2,-0.2 -0.263 47.1 -96.8 -64.7 148.4 9.1 29.3 17.4 8 183 A C - 0 0 32 1,-0.1 7,-0.0 127,-0.1 -3,-0.0 -0.458 26.8-163.1 -68.5 129.0 9.0 25.6 16.6 9 184 A S + 0 0 94 -2,-0.2 2,-0.2 127,-0.1 -1,-0.1 0.558 57.2 104.0 -84.8 -11.6 7.5 24.7 13.1 10 185 A L S S- 0 0 23 1,-0.1 -2,-0.1 2,-0.1 129,-0.1 -0.437 71.8-119.7 -84.5 144.9 7.0 21.0 13.9 11 186 A D > - 0 0 58 -2,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.320 39.9-100.6 -68.5 162.0 3.7 19.2 14.7 12 187 A P H > S+ 0 0 108 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.862 120.5 51.2 -57.3 -40.9 3.6 17.5 18.2 13 188 A A H > S+ 0 0 10 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.944 112.5 46.8 -67.8 -43.7 4.3 14.0 17.0 14 189 A T H > S+ 0 0 3 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.901 109.4 52.9 -64.3 -39.9 7.3 15.1 15.1 15 190 A Q H X S+ 0 0 61 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.911 109.7 50.2 -60.6 -42.3 8.6 17.2 18.0 16 191 A K H X S+ 0 0 50 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.922 110.3 49.8 -60.3 -44.2 8.4 14.1 20.2 17 192 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.944 112.9 45.8 -56.3 -51.9 10.3 12.0 17.6 18 193 A I H X S+ 0 0 0 -4,-2.6 4,-1.1 1,-0.2 -1,-0.2 0.886 112.7 50.8 -66.6 -38.0 13.0 14.5 17.4 19 194 A T H < S+ 0 0 69 -4,-2.6 3,-0.4 -5,-0.2 4,-0.3 0.955 113.7 46.0 -57.1 -52.1 13.2 14.8 21.1 20 195 A N H >< S+ 0 0 24 -4,-2.8 3,-1.1 1,-0.2 -2,-0.2 0.898 110.4 49.7 -59.6 -46.6 13.4 11.1 21.5 21 196 A I H 3< S+ 0 0 1 -4,-2.7 194,-0.4 1,-0.3 -1,-0.2 0.629 119.4 37.3 -79.0 -16.8 16.0 10.3 18.8 22 197 A F T 3< S+ 0 0 10 -4,-1.1 2,-0.3 -3,-0.4 -1,-0.3 0.242 86.1 134.9-108.2 10.9 18.5 13.0 20.1 23 198 A S <> - 0 0 34 -3,-1.1 4,-2.4 -4,-0.3 5,-0.2 -0.396 48.5-151.9 -69.6 124.9 17.8 12.4 23.8 24 199 A K H > S+ 0 0 103 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.872 99.7 53.1 -60.6 -36.4 20.9 12.3 26.0 25 200 A E H > S+ 0 0 110 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.916 108.2 51.0 -66.6 -42.1 19.1 10.0 28.4 26 201 A M H > S+ 0 0 7 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.935 111.7 46.9 -55.1 -49.8 18.1 7.7 25.5 27 202 A F H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.940 114.4 46.3 -60.9 -47.6 21.7 7.5 24.4 28 203 A K H X S+ 0 0 79 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.864 111.2 52.6 -64.3 -38.6 23.0 6.9 27.9 29 204 A N H X S+ 0 0 67 -4,-2.7 4,-2.9 2,-0.2 -1,-0.2 0.912 108.5 51.2 -60.4 -44.6 20.3 4.3 28.6 30 205 A T H X S+ 0 0 0 -4,-2.5 4,-1.6 2,-0.2 -2,-0.2 0.939 109.1 49.8 -59.9 -44.0 21.4 2.5 25.4 31 206 A M H <>S+ 0 0 0 -4,-2.3 5,-2.8 1,-0.2 -2,-0.2 0.911 111.4 50.1 -64.8 -38.5 25.1 2.5 26.5 32 207 A A H ><5S+ 0 0 58 -4,-2.3 3,-1.8 1,-0.2 -1,-0.2 0.912 106.8 53.4 -63.4 -45.9 23.9 1.1 29.9 33 208 A L H 3<5S+ 0 0 107 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.772 108.9 51.3 -61.1 -23.8 21.9 -1.7 28.2 34 209 A M T 3<5S- 0 0 30 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.174 120.9-109.2 -95.2 16.4 25.1 -2.5 26.3 35 210 A D T < 5 + 0 0 67 -3,-1.8 52,-2.3 1,-0.2 -3,-0.2 0.654 65.8 152.7 68.1 19.5 27.2 -2.7 29.5 36 211 A L B < -B 86 0B 4 -5,-2.8 2,-1.3 50,-0.3 50,-0.3 -0.535 52.1-119.8 -82.3 146.6 29.2 0.5 28.8 37 212 A D > - 0 0 12 48,-2.5 4,-1.5 -2,-0.2 3,-0.3 -0.710 29.6-177.5 -85.2 95.9 30.6 2.6 31.6 38 213 A V T 4 S+ 0 0 35 -2,-1.3 -1,-0.2 1,-0.2 5,-0.1 0.742 79.9 59.3 -68.6 -22.0 28.9 5.9 30.9 39 214 A K T 4 S+ 0 0 205 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.895 114.9 35.7 -71.4 -39.6 30.8 7.6 33.8 40 215 A K T 4 S+ 0 0 131 -3,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.608 126.5 42.3 -86.8 -13.6 34.1 6.8 32.1 41 216 A M S < S- 0 0 2 -4,-1.5 -1,-0.2 44,-0.1 -2,-0.1 -0.586 76.8-177.9-129.7 66.5 32.6 7.3 28.6 42 217 A P >> - 0 0 55 0, 0.0 3,-1.5 0, 0.0 4,-1.1 -0.300 38.5-112.3 -66.2 159.5 30.4 10.4 28.6 43 218 A L T 34 S+ 0 0 11 1,-0.3 3,-0.3 2,-0.2 76,-0.1 0.834 117.4 52.6 -58.9 -40.4 28.6 11.3 25.4 44 219 A G T 34 S+ 0 0 78 1,-0.2 -1,-0.3 75,-0.0 -3,-0.0 0.586 108.2 51.8 -70.8 -14.3 30.6 14.4 25.0 45 220 A K T <4 S+ 0 0 148 -3,-1.5 -1,-0.2 2,-0.1 -2,-0.2 0.618 80.3 113.7 -96.7 -20.2 33.9 12.4 25.3 46 221 A L < - 0 0 12 -4,-1.1 2,-0.3 -3,-0.3 3,-0.1 -0.302 48.2-175.6 -52.7 133.1 33.0 9.8 22.6 47 222 A S > - 0 0 42 1,-0.1 4,-2.0 73,-0.0 5,-0.2 -0.963 41.8-123.7-136.9 157.6 35.3 10.1 19.6 48 223 A K H > S+ 0 0 124 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.886 113.3 56.8 -64.7 -38.5 35.8 8.6 16.3 49 224 A Q H > S+ 0 0 149 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.903 106.0 48.4 -56.7 -46.5 39.4 7.7 17.3 50 225 A Q H > S+ 0 0 33 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.942 111.9 48.4 -62.2 -48.1 38.3 5.7 20.3 51 226 A I H X S+ 0 0 12 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.937 110.9 52.2 -57.7 -47.6 35.7 3.7 18.3 52 227 A A H X S+ 0 0 47 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.922 110.4 48.4 -50.9 -49.3 38.4 3.1 15.6 53 228 A R H X S+ 0 0 105 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.828 107.8 54.9 -62.8 -35.0 40.7 1.8 18.3 54 229 A G H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.926 108.5 47.9 -62.9 -44.8 37.9 -0.4 19.7 55 230 A F H X S+ 0 0 28 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.919 109.1 53.3 -65.0 -42.1 37.5 -2.0 16.2 56 231 A E H X S+ 0 0 124 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.912 108.6 51.6 -55.2 -41.4 41.3 -2.6 15.9 57 232 A A H X S+ 0 0 6 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.899 111.5 46.0 -64.8 -38.2 41.1 -4.4 19.3 58 233 A L H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.861 107.2 57.7 -69.4 -38.1 38.3 -6.6 18.1 59 234 A E H X S+ 0 0 82 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.899 107.0 49.1 -56.0 -42.8 40.2 -7.2 14.8 60 235 A A H X S+ 0 0 41 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.873 109.9 50.9 -63.4 -40.6 43.1 -8.6 16.9 61 236 A L H X S+ 0 0 0 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.875 108.4 53.1 -62.8 -39.1 40.7 -10.8 18.9 62 237 A E H X S+ 0 0 36 -4,-2.4 4,-1.0 2,-0.2 -2,-0.2 0.885 108.6 48.9 -65.3 -39.5 39.2 -12.1 15.6 63 238 A E H >< S+ 0 0 126 -4,-1.9 3,-0.8 2,-0.2 -2,-0.2 0.951 111.8 48.7 -67.3 -45.4 42.6 -13.1 14.4 64 239 A A H 3< S+ 0 0 43 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.892 109.2 53.5 -58.8 -41.0 43.4 -14.8 17.7 65 240 A L H 3< 0 0 55 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.712 360.0 360.0 -65.8 -23.4 40.1 -16.7 17.6 66 241 A K << 0 0 179 -4,-1.0 -2,-0.2 -3,-0.8 -1,-0.2 0.825 360.0 360.0 -90.9 360.0 40.9 -18.0 14.1 67 ! 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 68 245 A D 0 0 192 0, 0.0 -4,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 9.0 50.9 -19.2 17.0 69 246 A G + 0 0 83 1,-0.2 3,-0.1 2,-0.0 2,-0.0 0.646 360.0 142.0 81.2 14.7 52.2 -17.5 20.3 70 247 A G - 0 0 53 1,-0.2 -1,-0.2 -6,-0.1 0, 0.0 -0.136 65.3 -62.5 -66.2 179.5 50.1 -14.3 20.0 71 248 A Q - 0 0 110 1,-0.1 -1,-0.2 2,-0.1 -2,-0.0 -0.301 63.6-104.2 -61.6 148.2 48.6 -12.6 23.0 72 249 A S > - 0 0 60 1,-0.1 4,-2.4 -3,-0.1 5,-0.2 -0.265 27.7-107.7 -69.2 165.6 46.0 -14.7 24.9 73 250 A L H > S+ 0 0 50 1,-0.2 4,-2.8 2,-0.2 23,-0.4 0.894 122.3 55.3 -60.2 -38.6 42.3 -14.0 24.5 74 251 A E H > S+ 0 0 81 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.941 110.0 44.1 -55.9 -49.5 42.4 -12.7 28.1 75 252 A E H > S+ 0 0 111 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.900 115.4 47.8 -64.0 -43.1 45.2 -10.2 27.3 76 253 A L H X S+ 0 0 13 -4,-2.4 4,-1.5 2,-0.2 -1,-0.2 0.854 111.2 51.8 -72.2 -35.5 43.5 -9.1 24.0 77 254 A S H X S+ 0 0 3 -4,-2.8 4,-2.6 -5,-0.2 5,-0.3 0.948 106.0 54.2 -59.5 -51.1 40.2 -8.7 25.9 78 255 A S H X S+ 0 0 68 -4,-2.6 4,-1.5 1,-0.3 -2,-0.2 0.869 106.6 51.9 -52.7 -42.9 41.8 -6.5 28.5 79 256 A H H X S+ 0 0 79 -4,-1.8 4,-2.0 2,-0.2 3,-0.3 0.926 109.0 50.4 -58.6 -44.2 43.1 -4.2 25.9 80 257 A F H X S+ 0 0 0 -4,-1.5 4,-2.8 1,-0.2 -2,-0.2 0.935 109.5 50.2 -62.8 -44.6 39.6 -3.9 24.4 81 258 A Y H < S+ 0 0 26 -4,-2.6 5,-0.3 1,-0.2 -1,-0.2 0.729 107.2 55.1 -68.2 -19.8 38.1 -3.1 27.8 82 259 A T H < S+ 0 0 108 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.933 113.6 41.5 -74.4 -41.5 40.7 -0.4 28.3 83 260 A V H < S+ 0 0 4 -4,-2.0 -2,-0.2 1,-0.3 -29,-0.1 0.891 127.5 30.9 -69.3 -40.6 39.8 1.2 25.1 84 261 A I S < S- 0 0 0 -4,-2.8 -1,-0.3 -5,-0.2 2,-0.1 -0.903 90.4-141.1-124.5 91.3 36.0 0.8 25.5 85 262 A P - 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0 0 82 1,-0.1 -1,-0.1 2,-0.0 2,-0.1 -0.574 32.8-141.5 -73.8 121.9 27.5 24.0 17.0 125 302 A S > - 0 0 36 -2,-0.4 4,-1.1 1,-0.1 -1,-0.1 -0.375 19.4-116.3 -77.0 162.7 28.9 25.5 13.8 126 303 A E H > S+ 0 0 135 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.861 116.5 60.0 -69.5 -31.5 30.5 29.0 13.6 127 304 A Q H > S+ 0 0 138 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.873 105.7 50.1 -57.1 -37.5 27.6 30.2 11.3 128 305 A E H 4 S+ 0 0 37 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.821 106.8 53.4 -71.9 -31.9 25.3 29.4 14.2 129 306 A K H < S+ 0 0 118 -4,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.800 113.4 43.2 -73.9 -29.2 27.5 31.3 16.7 130 307 A T H < S+ 0 0 106 -4,-1.6 -2,-0.2 2,-0.0 -1,-0.2 0.830 90.2 94.2 -86.6 -35.8 27.3 34.5 14.5 131 308 A V < - 0 0 66 -4,-1.9 -128,-0.0 -5,-0.1 3,-0.0 -0.256 68.8-139.9 -62.7 147.5 23.6 34.6 13.4 132 309 A E S S+ 0 0 160 1,-0.1 -128,-1.6 -129,-0.1 2,-0.4 0.594 84.0 44.2 -90.7 -11.5 21.3 36.7 15.7 133 310 A E E -a 4 0A 90 -130,-0.2 -128,-0.2 -128,-0.0 -1,-0.1 -0.999 69.4-161.8-128.9 142.1 18.4 34.4 15.7 134 311 A V E -a 5 0A 36 -130,-2.9 -128,-3.2 -2,-0.4 2,-0.1 -0.816 24.0-107.9-116.2 152.5 18.4 30.6 16.0 135 312 A P - 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