These rules must be followed in pdb files, ligand files, and inputfiles (* = wildcard) residuetypes: avoid the following: any of the residuetypes in the natural protein aa resparam file END - acts as endflag for pdbATOM arrays *TE, *TN - reserved for N- and C- termini (* = wildcard) zzz - acts as endflag for resparam and rotamerlib PS* - pseudosidechain UU* - pseudosidechain atomnames: avoid the following: N, HN, H, 1H, 2H, 3H, HA, 1HA, 2HA, CA, CB, C, O, OT, OXT - reserved for backbone atoms: zzz - acts as endflag PS* - pseudosidechain atom atomtypes: avoid the following: U, BHY, *BK, PSE* - reserved for pseudoatoms chain identifier: avoid the following: l - reserved for free-moving ligands one_letter_codes: avoid the following: any of the one_letter_codes in the natural protein aa resparam file z - endflag U - pseudoresidue O - pseudoresidue numbers or non-alphabetical characters permitted: a,B,b,f,g,i,J,j,l,m,n,o,p,q,r,s,t,v,w residuecodes: avoid the following: any of the residuecodes in the natural protein aa resparam file >=100 reserved for terminii permitted: 30-99 summary of types used in resparam (do not use these for ligands): order: residuetype, one_letter_code, residuecode ALA A 1 ARG R 2 ASN N 3 ASP D 4 GLN Q 5 GLU E 6 CYS C 7 GLY G 8 HIS H 9 ILE I 11 LEU L 12 LYS K 13 MET M 14 PHE F 15 PRO P 16 SER S 17 THR T 18 TRP W 19 TYR Y 20 VAL V 21 CYD c 22 UUL O 23 UUU U 24 AUU u 25 CTE 1CC 100 NTE 3NN 101 CTN 2cc 102 NTN 4nn 103 MEA 5m 105 TYC y -20 LYN k -13 HIN h -9 GLH e -6 ASH d -4