==== 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 4GV4 . 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, . 357 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17219.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 232 65.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 15.7 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 . 25 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 95 26.6 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 3 0 1 1 0 2 2 0 0 0 0 0 0 0 1 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 0 146 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 174.1 23.2 40.5 22.8 2 177 A M - 0 0 176 1,-0.1 2,-0.2 133,-0.0 132,-0.0 -0.475 360.0-127.0 -75.4 139.8 20.7 37.8 23.4 3 178 A K - 0 0 70 -2,-0.2 2,-0.4 1,-0.1 132,-0.2 -0.488 20.2-117.3 -86.2 145.9 19.7 35.8 20.4 4 179 A R E -a 135 0A 163 130,-1.8 132,-3.2 -2,-0.2 2,-0.6 -0.712 19.0-143.7 -76.5 136.5 16.0 35.4 19.5 5 180 A V E -a 136 0A 86 -2,-0.4 133,-0.1 130,-0.2 3,-0.1 -0.921 21.8-137.4 -98.4 116.9 14.7 31.7 19.6 6 181 A Q - 0 0 82 130,-2.9 132,-0.3 -2,-0.6 3,-0.1 -0.456 27.6 -92.2 -75.1 150.7 12.2 31.4 16.8 7 182 A P - 0 0 116 0, 0.0 131,-0.3 0, 0.0 2,-0.2 -0.243 47.6 -99.5 -61.2 146.8 9.0 29.5 17.4 8 183 A C - 0 0 32 1,-0.1 7,-0.0 129,-0.1 -3,-0.0 -0.458 25.0-160.8 -69.9 135.2 9.0 25.8 16.5 9 184 A S + 0 0 96 -2,-0.2 2,-0.2 129,-0.1 -1,-0.1 0.515 56.9 106.1 -91.6 -9.2 7.5 24.9 13.2 10 185 A L S S- 0 0 22 1,-0.1 -2,-0.1 2,-0.1 131,-0.1 -0.443 70.9-118.6 -85.8 144.5 7.0 21.2 14.0 11 186 A D > - 0 0 56 -2,-0.2 4,-2.7 1,-0.1 5,-0.2 -0.320 38.8-103.1 -69.4 161.2 3.8 19.3 14.8 12 187 A P H > S+ 0 0 106 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.860 120.2 50.9 -58.2 -39.5 3.6 17.7 18.3 13 188 A A H > S+ 0 0 7 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.933 112.3 46.6 -66.2 -43.6 4.3 14.2 17.1 14 189 A T H > S+ 0 0 3 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.896 109.8 54.3 -66.7 -38.1 7.4 15.3 15.2 15 190 A Q H X S+ 0 0 60 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.932 109.1 48.6 -59.7 -43.9 8.6 17.3 18.1 16 191 A K H X S+ 0 0 79 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.913 111.3 49.7 -60.1 -45.5 8.4 14.2 20.3 17 192 A L H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.951 112.8 46.6 -56.2 -50.5 10.3 12.1 17.7 18 193 A I H X S+ 0 0 0 -4,-2.6 4,-1.1 1,-0.2 -2,-0.2 0.901 112.2 50.4 -62.5 -44.0 13.0 14.7 17.4 19 194 A T H < S+ 0 0 70 -4,-2.5 3,-0.4 -5,-0.2 4,-0.4 0.950 113.3 47.1 -54.6 -49.5 13.2 15.0 21.2 20 195 A N H >< S+ 0 0 25 -4,-2.6 3,-1.1 1,-0.2 -2,-0.2 0.913 109.4 49.9 -63.4 -44.8 13.5 11.2 21.5 21 196 A I H 3< S+ 0 0 0 -4,-2.5 196,-0.4 1,-0.3 -1,-0.2 0.650 120.1 36.1 -80.1 -13.4 16.1 10.5 18.8 22 197 A F T 3< S+ 0 0 9 -4,-1.1 -1,-0.3 -3,-0.4 2,-0.3 0.269 86.5 134.1-111.1 7.5 18.6 13.1 20.1 23 198 A S <> - 0 0 34 -3,-1.1 4,-2.4 -4,-0.4 5,-0.2 -0.380 48.9-152.0 -69.9 122.1 17.8 12.7 23.8 24 199 A K H > S+ 0 0 107 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.880 99.8 54.0 -58.9 -35.5 20.9 12.5 26.0 25 200 A E H > S+ 0 0 110 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.926 108.2 50.0 -62.6 -44.8 19.0 10.3 28.4 26 201 A M H > S+ 0 0 6 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.912 111.5 48.0 -56.3 -48.2 18.1 7.9 25.6 27 202 A F H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.933 113.6 46.1 -62.5 -45.1 21.7 7.7 24.4 28 203 A K H X S+ 0 0 82 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.897 110.6 54.3 -67.7 -35.5 23.1 7.1 27.9 29 204 A N H X S+ 0 0 63 -4,-2.8 4,-2.6 -5,-0.2 -1,-0.2 0.906 108.7 49.9 -58.3 -44.5 20.3 4.5 28.5 30 205 A T H X S+ 0 0 0 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.943 109.1 50.1 -62.2 -42.9 21.4 2.7 25.4 31 206 A M H <>S+ 0 0 0 -4,-2.2 5,-2.9 1,-0.2 3,-0.4 0.932 111.8 49.4 -66.1 -38.1 25.1 2.8 26.6 32 207 A A H ><5S+ 0 0 60 -4,-2.7 3,-1.7 1,-0.2 -1,-0.2 0.894 107.1 54.1 -64.4 -41.2 24.0 1.3 30.0 33 208 A L H 3<5S+ 0 0 114 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.774 108.6 50.8 -65.2 -23.8 21.9 -1.4 28.2 34 209 A M T 3<5S- 0 0 28 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.182 121.0-108.5 -96.1 15.4 25.2 -2.3 26.3 35 210 A D T < 5 + 0 0 65 -3,-1.7 54,-2.2 1,-0.2 2,-0.2 0.702 66.8 152.4 69.2 23.1 27.2 -2.5 29.5 36 211 A L B < -B 88 0B 3 -5,-2.9 2,-1.1 52,-0.3 52,-0.3 -0.596 51.6-119.7 -87.3 148.6 29.2 0.7 28.9 37 212 A D > - 0 0 28 50,-2.2 4,-1.4 -2,-0.2 3,-0.4 -0.740 28.3-176.2 -86.6 98.4 30.6 2.8 31.6 38 213 A V T 4 S+ 0 0 36 -2,-1.1 -1,-0.2 1,-0.2 5,-0.1 0.752 80.8 59.6 -70.9 -23.4 28.8 6.1 31.0 39 214 A K T 4 S+ 0 0 117 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.881 114.7 35.8 -68.5 -39.1 30.8 7.8 33.9 40 215 A K T 4 S+ 0 0 131 -3,-0.4 -2,-0.2 1,-0.2 -1,-0.2 0.620 125.9 42.6 -85.9 -16.2 34.1 7.0 32.0 41 216 A M S < S+ 0 0 1 -4,-1.4 -1,-0.2 46,-0.1 -2,-0.1 -0.579 75.5 179.9-131.8 64.0 32.5 7.5 28.5 42 217 A P >> - 0 0 55 0, 0.0 3,-1.5 0, 0.0 4,-0.9 -0.313 41.1-111.1 -65.8 155.8 30.4 10.6 28.7 43 218 A L G >4 S+ 0 0 13 1,-0.3 3,-0.6 2,-0.2 78,-0.1 0.854 117.5 55.0 -56.6 -40.8 28.6 11.5 25.4 44 219 A G G 34 S+ 0 0 80 1,-0.2 -1,-0.3 77,-0.0 -3,-0.0 0.649 106.2 52.5 -64.8 -18.6 30.8 14.6 25.0 45 220 A K G <4 S+ 0 0 145 -3,-1.5 -1,-0.2 2,-0.1 -2,-0.2 0.650 79.6 113.2 -94.6 -17.7 34.0 12.6 25.3 46 221 A L << - 0 0 12 -4,-0.9 2,-0.3 -3,-0.6 3,-0.1 -0.300 47.1-178.2 -58.5 137.2 33.1 10.0 22.6 47 222 A S > - 0 0 44 1,-0.1 4,-2.0 75,-0.0 5,-0.2 -0.971 42.4-122.8-142.0 151.3 35.4 10.3 19.6 48 223 A K H > S+ 0 0 128 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.876 113.7 57.3 -60.3 -34.5 35.9 8.7 16.2 49 224 A Q H > S+ 0 0 149 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.909 106.3 47.7 -63.0 -44.7 39.5 7.9 17.3 50 225 A Q H > S+ 0 0 32 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.936 111.6 50.0 -62.3 -46.7 38.3 5.9 20.3 51 226 A I H X S+ 0 0 14 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.926 112.2 48.1 -58.5 -42.8 35.7 4.0 18.2 52 227 A A H X S+ 0 0 49 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.900 110.5 50.7 -66.3 -41.3 38.4 3.1 15.6 53 228 A R H X S+ 0 0 108 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.867 108.4 54.4 -62.8 -35.3 40.8 2.0 18.4 54 229 A G H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.940 108.9 46.0 -61.1 -48.9 37.9 -0.1 19.6 55 230 A F H X S+ 0 0 25 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.873 109.5 56.0 -64.9 -38.1 37.4 -1.9 16.2 56 231 A E H X S+ 0 0 123 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.926 107.7 49.3 -54.8 -44.4 41.2 -2.4 16.0 57 232 A A H X S+ 0 0 4 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.870 111.4 48.1 -65.3 -38.3 41.1 -4.2 19.3 58 233 A L H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.819 106.6 57.7 -70.7 -31.5 38.3 -6.4 18.2 59 234 A E H X S+ 0 0 86 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.886 106.4 49.6 -64.4 -36.4 40.2 -7.1 14.9 60 235 A A H X S+ 0 0 40 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.887 110.2 50.2 -69.3 -39.3 43.1 -8.4 17.0 61 236 A L H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.913 108.2 53.2 -61.2 -42.7 40.7 -10.6 19.0 62 237 A E H X S+ 0 0 34 -4,-2.2 4,-1.3 2,-0.2 -2,-0.2 0.924 109.0 48.3 -61.1 -44.2 39.2 -11.9 15.7 63 238 A E H X S+ 0 0 118 -4,-1.9 4,-2.5 1,-0.2 3,-0.5 0.926 112.0 49.5 -63.9 -43.4 42.6 -12.9 14.4 64 239 A A H < S+ 0 0 26 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.851 110.0 52.2 -59.0 -38.0 43.4 -14.7 17.8 65 240 A L H < S+ 0 0 55 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.754 122.7 27.2 -69.6 -26.0 40.0 -16.5 17.6 66 241 A K H < S+ 0 0 142 -4,-1.3 -2,-0.2 -3,-0.5 -3,-0.2 0.875 120.0 36.1 -99.4 -52.2 40.7 -17.8 14.1 67 242 A G S < S+ 0 0 61 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.1 0.558 97.9 35.5-102.1 -17.2 44.3 -18.3 13.1 68 243 A P + 0 0 48 0, 0.0 2,-0.1 0, 0.0 -4,-0.0 0.238 19.3 175.1 -84.8-148.2 46.6 -19.5 16.0 69 244 A T + 0 0 152 3,-0.0 -4,-0.0 0, 0.0 -5,-0.0 0.550 69.5 130.3 -60.6 130.9 47.5 -20.9 18.5 70 245 A D S S- 0 0 121 -2,-0.1 -6,-0.0 -6,-0.0 -3,-0.0 0.128 83.4 -84.1-146.0 17.8 50.6 -19.1 17.2 71 246 A G S S+ 0 0 77 1,-0.2 3,-0.1 2,-0.0 0, 0.0 0.538 81.6 137.6 87.8 7.5 52.2 -17.3 20.2 72 247 A G - 0 0 54 1,-0.2 -1,-0.2 -8,-0.1 -3,-0.0 -0.132 67.3 -64.9 -66.8 179.9 50.1 -14.1 20.0 73 248 A Q - 0 0 108 1,-0.1 -1,-0.2 2,-0.1 -2,-0.0 -0.335 62.6-100.2 -68.9 146.9 48.7 -12.4 23.1 74 249 A S > - 0 0 48 1,-0.1 4,-2.4 -3,-0.1 5,-0.2 -0.172 28.2-110.5 -61.3 159.2 46.0 -14.5 25.0 75 250 A L H > S+ 0 0 44 1,-0.2 4,-2.6 2,-0.2 23,-0.4 0.876 120.8 55.1 -59.8 -34.7 42.3 -13.7 24.6 76 251 A E H > S+ 0 0 123 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.937 109.0 44.9 -62.5 -46.4 42.4 -12.4 28.1 77 252 A E H > S+ 0 0 108 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.910 115.9 47.0 -65.1 -40.9 45.2 -9.9 27.4 78 253 A L H X S+ 0 0 15 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.871 112.0 50.9 -70.9 -38.9 43.5 -8.8 24.1 79 254 A S H X S+ 0 0 3 -4,-2.6 4,-2.6 -5,-0.2 5,-0.2 0.933 106.6 54.9 -58.6 -47.4 40.2 -8.5 25.9 80 255 A S H X S+ 0 0 71 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.904 106.5 50.8 -57.1 -42.1 41.8 -6.3 28.6 81 256 A H H X S+ 0 0 81 -4,-1.9 4,-1.8 2,-0.2 3,-0.4 0.943 109.3 50.9 -58.5 -47.3 43.1 -4.0 25.9 82 257 A F H X S+ 0 0 0 -4,-1.9 4,-2.8 1,-0.2 3,-0.2 0.934 109.3 50.5 -56.3 -48.1 39.6 -3.7 24.3 83 258 A Y H < S+ 0 0 22 -4,-2.6 5,-0.3 1,-0.2 -1,-0.2 0.742 107.3 54.6 -66.6 -21.9 38.1 -2.8 27.8 84 259 A T H < S+ 0 0 103 -4,-1.6 -1,-0.2 -3,-0.4 -2,-0.2 0.890 113.0 42.3 -73.0 -39.2 40.7 -0.1 28.3 85 260 A V H < S+ 0 0 3 -4,-1.8 -2,-0.2 1,-0.3 -3,-0.1 0.901 127.9 29.8 -71.3 -41.5 39.8 1.5 25.0 86 261 A I S < S- 0 0 0 -4,-2.8 -1,-0.3 -5,-0.2 -45,-0.1 -0.871 90.8-141.5-125.8 90.9 36.0 1.1 25.5 87 262 A P - 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