Dear Prof. Bonvin and Haddock team
Last week I ran a docking simulation for 2 proteins, one of which contains a ligand. Everything went fine and results were as expected. This week I tried to change a few parameters and run it again but I cannot get further than the file submission. I am using the same file but Haddock insists that my pdb file contains a ligand which is incompatible with the chosen mode (protein or protein-ligand). Do you have a suggestion what I am missing or doing wrong?
Thank you in advance for your time and your answer.
The corresponding part of the pdb file:
ATOM 2195 HB2 GLU A 137 -14.894 9.633 -4.736 1.00 0.00 H
ATOM 2196 HG3 GLU A 137 -12.719 9.093 -4.333 1.00 0.00 H
ATOM 2197 HG2 GLU A 137 -12.636 9.979 -2.868 1.00 0.00 H
TER 2198 GLU A 137
HETATM 2199 C1 REA A 300 9.801 10.188 -2.117 1.00 16.27 C
ANISOU 2199 C1 REA A 300 2065 1728 2388 -1 -189 53
HETATM 2200 C2 REA A 300 11.276 9.832 -2.267 1.00 19.74 C
ANISOU 2200 C2 REA A 300 2835 2179 2486 202 -361 135
HETATM 2201 C3 REA A 300 11.850 9.271 -0.977 1.00 19.79 C
ANISOU 2201 C3 REA A 300 2781 2265 2472 162 -202 -27
HETATM 2202 C4 REA A 300 11.181 7.962 -0.650 1.00 20.63 C
ANISOU 2202 C4 REA A 300 2473 2850 2515 95 -198 -59
HETATM 2203 C5 REA A 300 9.708 8.178 -0.514 1.00 18.72 C
ANISOU 2203 C5 REA A 300 2183 2540 2388 -3 -89 253
HETATM 2204 C6 REA A 300 9.056 9.162 -1.286 1.00 15.88 C
ANISOU 2204 C6 REA A 300 1934 2048 2052 156 -94 185
HETATM 2205 C7 REA A 300 7.615 9.342 -1.439 1.00 14.81 C
ANISOU 2205 C7 REA A 300 1522 2119 1985 -1 70 138
HETATM 2206 C8 REA A 300 6.730 8.267 -1.248 1.00 13.54 C
ANISOU 2206 C8 REA A 300 1827 1546 1772 173 -14 226
HETATM 2207 C9 REA A 300 5.284 8.491 -1.239 1.00 13.37 C
ANISOU 2207 C9 REA A 300 1491 1866 1724 166 56 93
HETATM 2208 C10 REA A 300 4.494 7.344 -0.980 1.00 16.73 C
ANISOU 2208 C10 REA A 300 2072 2129 2156 93 14 275
HETATM 2209 C11 REA A 300 3.064 7.494 -0.786 1.00 16.57 C
ANISOU 2209 C11 REA A 300 1800 2319 2177 -105 -82 311
HETATM 2210 C12 REA A 300 2.356 6.307 -0.395 1.00 16.67 C
ANISOU 2210 C12 REA A 300 1769 2293 2273 -205 -151 371
HETATM 2211 C13 REA A 300 0.917 6.328 -0.360 1.00 16.47 C
ANISOU 2211 C13 REA A 300 1788 2019 2449 34 25 231
HETATM 2212 C14 REA A 300 0.376 5.176 0.184 1.00 19.07 C
ANISOU 2212 C14 REA A 300 2316 2346 2583 66 54 416
HETATM 2213 C15 REA A 300 -1.048 4.905 0.055 1.00 18.36 C
ANISOU 2213 C15 REA A 300 2344 2150 2483 -22 50 379
HETATM 2214 C16 REA A 300 9.194 10.205 -3.531 1.00 18.53 C
ANISOU 2214 C16 REA A 300 2709 2021 2309 242 -430 135
HETATM 2215 C17 REA A 300 9.606 11.583 -1.562 1.00 20.57 C
ANISOU 2215 C17 REA A 300 2802 2319 2694 4 -17 334
HETATM 2216 C18 REA A 300 9.018 7.368 0.507 1.00 19.49 C
ANISOU 2216 C18 REA A 300 2229 2506 2671 153 -58 -203
HETATM 2217 C19 REA A 300 4.649 9.814 -1.411 1.00 14.64 C
ANISOU 2217 C19 REA A 300 1582 2221 1761 44 -109 96
HETATM 2218 C20 REA A 300 0.147 7.471 -0.912 1.00 16.87 C
ANISOU 2218 C20 REA A 300 2003 2257 2151 -125 -164 57
HETATM 2219 O1 REA A 300 -1.884 5.697 0.534 1.00 19.67 O1-
ANISOU 2219 O1 REA A 300 2642 2720 2110 620 90 902
HETATM 2220 O2 REA A 300 -1.417 3.863 -0.473 1.00 19.04 O
ANISOU 2220 O2 REA A 300 2366 2185 2684 75 324 -83
HETATM 2221 H21 REA A 300 11.837 10.721 -2.556 1.00 0.00 H
HETATM 2222 H22 REA A 300 11.393 9.099 -3.065 1.00 0.00 H
HETATM 2223 H31 REA A 300 11.679 9.978 -0.166 1.00 0.00 H
HETATM 2224 H32 REA A 300 12.922 9.111 -1.096 1.00 0.00 H
HETATM 2225 H41 REA A 300 11.580 7.575 0.287 1.00 0.00 H
HETATM 2226 H42 REA A 300 11.371 7.247 -1.451 1.00 0.00 H
HETATM 2227 H7 REA A 300 7.217 10.311 -1.702 1.00 0.00 H
HETATM 2228 H8 REA A 300 7.116 7.269 -1.107 1.00 0.00 H
HETATM 2229 H10 REA A 300 4.957 6.369 -0.928 1.00 0.00 H
HETATM 2230 H11 REA A 300 2.598 8.456 -0.936 1.00 0.00 H
HETATM 2231 H12 REA A 300 2.903 5.413 -0.133 1.00 0.00 H
HETATM 2232 H14 REA A 300 1.010 4.476 0.706 1.00 0.00 H
HETATM 2233 H161 REA A 300 8.135 10.456 -3.470 1.00 0.00 H
HETATM 2234 H162 REA A 300 9.708 10.948 -4.140 1.00 0.00 H
HETATM 2235 H163 REA A 300 9.307 9.221 -3.987 1.00 0.00 H
HETATM 2236 H171 REA A 300 8.541 11.793 -1.472 1.00 0.00 H
HETATM 2237 H172 REA A 300 10.074 11.652 -0.580 1.00 0.00 H
HETATM 2238 H173 REA A 300 10.064 12.309 -2.234 1.00 0.00 H
HETATM 2239 H181 REA A 300 7.956 7.614 0.510 1.00 0.00 H
HETATM 2240 H182 REA A 300 9.144 6.309 0.279 1.00 0.00 H
HETATM 2241 H183 REA A 300 9.442 7.580 1.489 1.00 0.00 H
HETATM 2242 H191 REA A 300 3.565 9.706 -1.364 1.00 0.00 H
HETATM 2243 H192 REA A 300 4.981 10.483 -0.616 1.00 0.00 H
HETATM 2244 H193 REA A 300 4.931 10.231 -2.377 1.00 0.00 H
HETATM 2245 H201 REA A 300 -0.920 7.286 -0.785 1.00 0.00 H
HETATM 2246 H202 REA A 300 0.422 8.384 -0.384 1.00 0.00 H
HETATM 2247 H203 REA A 300 0.372 7.583 -1.973 1.00 0.00 H
P.s. the format looks fine in text editor, copy and pasting it distorted it here.
