INPUT Reading model from /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/4ce4_2490/04_2022/4ce4_2490_neut.pdb Reading option "hydrogens=False" from command line Writing effective parameters to 4ce4_2490_neut.eff Preparation for phenix.refine Ligand restraint generation using eLBOW, phenix.elbow Problematic residue/ligand : N ================================================================================ Monomer lib overlaps Known > Unknown > C1' C2' C3' C4' C5' N1 O2' O3' O4' O5' OP1 OP2 P Unused > N -------------------------------------------------------------------------------- Chemical components Known > C1' C2' C3' C4' C5' O2' O3' O4' O5' OP1 OP2 P Unknown > N1 Unused > OP3 HOP3 HOP2 H5' H5'' H4' H3' HO3' H2' HO2' H1' H1'2 -------------------------------------------------------------------------------- Chemical components (alternate) Known > P Unknown > C1' C2' C3' C4' C5' N1 O2' O3' O4' O5' OP1 OP2 Unused > O3P O1P O2P O5* C5* C4* O4* C3* O3* C2* O2* C1* 3HOP 2HOP 1H5* 2H5* H4* H3* H3T H2* 2HO* H1* 2H1* ================================================================================ Residue name and atom names are grossly mismatched Build ligand from scratch : N There is a entry in the monomer library for N. Because ReadySet! is building from scratch, the code may not be correct for the molecule in the input file. Duplicate entries can also cause problems in a refinement if there are other different molecules with the same code. Some suggestions for a new code Random code : UYO Code "N??" : N1I Code "NC?" : NC0 You should not see this : NWX Forcing all chirals to be "both" Problems with matching atoms with library Perfectly matched atoms Atom C2'( 2) xyz:(217.841, 175.680, 134.370) Atom C3'( 3) xyz:(218.040, 175.136, 132.961) Atom C4'( 4) xyz:(219.072, 174.038, 133.172) Atom C5'( 5) xyz:(219.902, 173.671, 131.969) Atom O2'( 7) xyz:(216.988, 174.828, 135.120) Atom O3'( 8) xyz:(216.847, 174.665, 132.359) Atom O4'( 9) xyz:(219.929, 174.556, 134.222) Atom O5'(10) xyz:(220.541, 174.809, 131.410) Atom OP1(11) xyz:(221.047, 173.802, 129.188) Atom OP2(12) xyz:(222.143, 176.005, 129.921) Matched atoms with different names Unmatched atoms Atom C1'( 1) xyz:(219.256, 175.570, 134.939) Atom N1 ( 6) xyz:(220.013, 176.833, 134.792) Atom P (13) xyz:(221.630, 174.652, 130.257) Writing PDB file with better atom names to ready_set.N.atom_names.pdb Sorry: Possible reasons for current problems - Three letter code (%s) is not correct for molecule - Input geometry is not within bounds to accurately determine bonding