Dear Amber users,
I have prepared protein with a modified amino acid residue for MD
simulation.
The amino acid was modified and the 2 amino acids L and P missing on the
C-tails were added manually using Schrodinger/Maestro. Protonation was also
performed there.
Some HIS and ASP in the PDB were modified taking into account Amber
requirements and transformed into HID, HIP and ASH. The modified amino acid
residue (ADF) was prepared using Antechamber, the prepin and frcmod files
have been generated. In the xLeap I loaded the PDB file and tried to obtain
prmtop and inpcrd files for simulation, but I had the error messages:
> saveamberparm DP_Inh1 DP_Inh1.prmtop DP_Inh1.inpcrd
Checking Unit.
WARNING: There is a bond of 3.465406 angstroms between:
------- .R<TRP 629>.A<C 23> and .R<ADF 630>.A<O 1>
WARNING: There is a bond of 3.670118 angstroms between:
------- .R<ADF 630>.A<C13 32> and .R<TYR 631>.A<N 1>
WARNING: There is a bond of 3.253292 angstroms between:
------- .R<ADF 630>.A<N30 7> and .R<ADF 630>.A<H 8>
FATAL: Atom .R<ADF 630>.A<N 35> does not have a type.
FATAL: Atom .R<ADF 630>.A<C 36> does not have a type.
FATAL: Atom .R<CPRO 766>.A<O1 16> does not have a type.
FATAL: Atom .R<CPRO 1494>.A<O1 16> does not have a type.
Failed to generate parameters
Parameter file was not saved.
I checked the PDB file in Maestro visually and found no discrepancies or
absent atoms.
Here are the fragments from the leap.log file:
...
Joining TRP - ADF
Created a new atom named: N within residue: .R<ADF 630>
Created a new atom named: C within residue: .R<ADF 630>
Added missing heavy atom: .R<ADF 630>.A<N30 7>
Added missing heavy atom: .R<ADF 630>.A<C32 2>
Added missing heavy atom: .R<ADF 630>.A<O33 3>
failed to find default bond length N-C13, types N-c3
Joining ADF - TYR
...
Joining LEU - CPRO
Created a new atom named: O1 within residue: .R<CPRO 766>
Added missing heavy atom: .R<CPRO 766>.A<OXT 15>
...
Joining LEU - CPRO
Created a new atom named: O1 within residue: .R<CPRO 1494>
Added missing heavy atom: .R<CPRO 1494>.A<OXT 15>
total atoms in file: 23334
Leap added 30 missing atoms according to residue templates:
5 Heavy
24 H / lone pairs
1 unknown element
The file contained 4 atoms not in residue templates
*The problem residues in the PDB:*
HETATM23306 N ADF A 630 6.272 -4.170 -4.285 1.00
42.06 N
HETATM23307 CA ADF A 630 5.879 -2.815 -3.942 1.00
42.06 C
HETATM23308 C ADF A 630 7.111 -1.871 -3.989 1.00
42.06 C
HETATM23309 O ADF A 630 7.710 -1.803 -5.247 1.00
42.06 O
HETATM23310 CB ADF A 630 5.206 -2.825 -2.581 1.00
42.06 C
HETATM23311 OG ADF A 630 4.738 -1.530 -2.371 1.00
42.06 O
HETATM23312 C1 ADF A 630 3.393 1.132 0.971 1.00
42.06 C
HETATM23313 O3 ADF A 630 2.690 0.134 1.093 1.00
42.06 O
HETATM23314 N8 ADF A 630 4.128 1.390 -0.138 1.00
42.06 N
HETATM23315 C12 ADF A 630 4.151 0.574 -1.367 1.00
42.06 C
HETATM23316 C13 ADF A 630 5.064 1.331 -2.351 1.00
42.06 C
HETATM23317 C14 ADF A 630 5.841 2.327 -1.391 1.00
42.06 C
HETATM23318 C15 ADF A 630 4.603 2.670 -0.279 1.00
42.06 C
HETATM23319 C21 ADF A 630 4.790 -0.824 -1.230 1.00
42.06 C
HETATM23320 N22 ADF A 630 5.326 -1.273 -0.080 1.00
42.06 N
HETATM23321 C2 ADF A 630 3.865 3.212 1.173 1.00
0.00 C
HETATM23322 N1 ADF A 630 3.607 2.034 1.963 1.00
0.00 N
HETATM23323 H ADF A 630 5.821 -4.628 -5.064 1.00
0.00 H
HETATM23324 HA ADF A 630 5.155 -2.471 -4.680 1.00
0.00 H
HETATM23325 HB3 ADF A 630 5.941 -3.073 -1.815 1.00
0.00 H
HETATM23326 HB2 ADF A 630 4.363 -3.516 -2.599 1.00
0.00 H
HETATM23327 H12 ADF A 630 3.147 0.486 -1.782 1.00
0.00 H
HETATM23328 H131 ADF A 630 4.451 1.908 -3.043 1.00
0.00 H
HETATM23329 H132 ADF A 630 5.722 0.622 -2.853 1.00
0.00 H
HETATM23330 H141 ADF A 630 6.113 3.181 -2.077 1.00
0.00 H
HETATM23331 H142 ADF A 630 6.767 1.749 -1.117 1.00
0.00 H
HETATM23332 H15 ADF A 630 4.121 3.125 -1.074 1.00
0.00 H
HETATM23333 HN22 ADF A 630 5.329 -0.683 0.740 1.00
0.00 H
HETATM23334 H1 ADF A 630 2.823 3.725 1.188 1.00
0.00 H
HETATM23335 H2 ADF A 630 4.234 3.654 2.073 1.00
0.00 H
HETATM23336 H3 ADF A 630 3.479 1.869 3.024 1.00
0.00 H
ATOM 11632 N PRO A 766 17.819 -22.728 -20.538 1.00
0.00 N
ATOM 11633 CA PRO A 766 16.808 -22.938 -21.308 1.00
0.00 C
ATOM 11634 C PRO A 766 16.557 -22.705 -22.777 1.00
0.00 C
ATOM 11635 O PRO A 766 17.448 -22.595 -23.414 1.00
0.00 O
ATOM 11636 O1 PRO A 766 15.304 -22.458 -23.180 1.00
0.00 O1-
ATOM 11637 CD PRO A 766 17.534 -21.460 -19.970 1.00
0.00 C
ATOM 11638 CB PRO A 766 15.352 -21.766 -20.525 1.00
0.00 C
ATOM 11639 CG PRO A 766 16.219 -20.816 -20.388 1.00
0.00 C
ATOM 11640 HA PRO A 766 16.127 -24.099 -20.910 1.00
0.00 H
ATOM 11641 HD3 PRO A 766 17.510 -21.668 -18.900 1.00
0.00 H
ATOM 11642 HD2 PRO A 766 18.362 -20.818 -20.270 1.00
0.00 H
ATOM 11643 HB2 PRO A 766 14.564 -21.723 -21.395 1.00
0.00 H
ATOM 11644 HB3 PRO A 766 14.977 -22.437 -19.738 1.00
0.00 H
ATOM 11645 HG2 PRO A 766 16.372 -20.253 -21.308 1.00
0.00 H
ATOM 11646 HG3 PRO A 766 15.811 -20.302 -19.625 1.00
0.00 H
TER 11647 PRO A 766
ATOM 23290 N PRO B 766 14.978 -24.608 -24.748 1.00
0.00 N
ATOM 23291 CA PRO B 766 15.228 -23.875 -23.839 1.00
0.00 C
ATOM 23292 C PRO B 766 15.367 -24.024 -22.215 1.00
0.00 C
ATOM 23293 O PRO B 766 15.617 -25.050 -21.948 1.00
0.00 O
ATOM 23294 O1 PRO B 766 15.214 -23.105 -21.364 1.00
0.00 O1-
ATOM 23295 CD PRO B 766 13.582 -24.459 -24.886 1.00
0.00 C
ATOM 23296 CB PRO B 766 13.772 -22.469 -23.734 1.00
0.00 C
ATOM 23297 CG PRO B 766 12.897 -23.487 -23.936 1.00
0.00 C
ATOM 23298 HA PRO B 766 16.147 -22.770 -24.231 1.00
0.00 H
ATOM 23299 HD3 PRO B 766 13.471 -24.102 -25.910 1.00
0.00 H
ATOM 23300 HD2 PRO B 766 13.182 -25.460 -24.730 1.00
0.00 H
ATOM 23301 HB2 PRO B 766 13.805 -22.004 -22.690 1.00
0.00 H
ATOM 23302 HB3 PRO B 766 14.064 -21.782 -24.503 1.00
0.00 H
ATOM 23303 HG2 PRO B 766 12.647 -24.006 -23.011 1.00
0.00 H
ATOM 23304 HG3 PRO B 766 12.128 -23.029 -24.380 1.00
0.00 H
TER 23305 PRO B 766
What should I do/edit in the PDB file for xLeap not to complain?
Thank you in advance,
Nick
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Received on Mon Mar 06 2017 - 09:30:03 PST
