Running PDBSTAT from Linux Ayuda is on: /farm/software/PdbStat/PdbStat-5.7 (C) (C) Pdbstat -- A program to evaluate some statistics of macromolecules, (C) given the cartesian coordinates. (C) (C) (c) Copyright 1992-2012 Roberto Tejero and Gaetano T. Montelione (C) Center for Advanced Technology and Medicine (CABM) (C) Rutgers University (C) ** VERSION: 5.7-exp dom mar 10 23:17:04 UTC 2013 ** ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ===============> W E L C O M E to PDBStat <================ PDBStat has become a tool able (between other things) of: a) read and interconvert between DISMAN, DYANA, PDB, DISCOVER, IMPACT b) elaborate some info about the molecule as MW, Radius of gyration, .. c) investigate the setereochemical quality of a protein by evaluating phi, psi, chi1, impropers and chirality The sequence of acts should be: 1.- read a file (coords, constr) 2.- read a sequence file (can be free format) 3.- Follow menu (calculating, writing ...) NOTE: Be aware that if you read in a constraint file you *ALWAYS* need to read a sequence file also HAVE FUN AND ENJOY !! **** For more info type `help' or `menu' **** --> ... Reading/Loading Distances file ... 125 distance records read --> ... Reading/Loading Dihedral Library .. 1119 library records read PdbStat> [rea]d [hel]p [his]tory [men]u [phi] [qui]t... PdbStat> leyendo PDB > locate_file(): file `temp_bcm_111.pdb' opened for reading > ReadCoordsPdb(): >> HEADER VIRAL PROTEIN/NUCLEAR PROTEIN 09-OCT-07 2RHK > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF INFLUENZA A NS1A PROTEIN IN COMPLEX > ReadCoordsPdb(): >> TITLE 2 WITH F2F3 FRAGMENT OF HUMAN CELLULAR FACTOR CPSF30, > ReadCoordsPdb(): >> TITLE 3 NORTHEAST STRUCTURAL GENOMICS TARGETS OR8C AND HR6309A > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 2911 ATOM records read from file > ReadCoordsPdb(): --> 2911 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 2911 (1863 C, 0 H, 531 O, 487 N, 30 S, 0 Q, 0 Metals) > INFO_mol: # residues: 361 (Avg. mol. weight: 107.1) > INFO_mol: # -- M.W. : 38654.5 g/mol. (38.65 kD) Estimated RoG : 20.62 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 361 > INFO_mol: Radius of Gyration : 24.0388 angstroms > INFO_mol: Center of Masses: x_cm(-6.715), y_cm(19.007), z_cm(-0.072) > INFO_res: PASRYITDMT IEELSRDWFM LMPKQKVEGP LCIRIDQAIM DKNIMLKANF > INFO_res: SVIFDRLETL ILLRAFTEEG AIVGEISPLP SFPGHTIEDV KNAIGVLIGG > INFO_res: LEWNDNTVRV SKTLQRFAWP ASRYITDMTI EELSRDWFML MPKQKVEGPL > INFO_res: CIRIDQAIMD KNIMLKANFS VIFDRLETLI LLRAFTEEGA IVGEISPLPS > INFO_res: FPGHTIEDVK NAIGVLIGGL EWNDNTVRVS KTLQRFAWHH SHMSGEKTVV > INFO_res: CKHWLRGLCK KGDQCEFLHE YDMTKMSECY FYSKFGECSN KECPFLHIDP > INFO_res: ESHMSGEKTV VCKHWLRGLC KKGDQCEFLH EYDMTKMSEC YFYSKFGECS > INFO_res: NKECPFLHID P > INFO_res: > INFO_res: PRO ALA SER ARG TYR ILE THR ASP MET THR ILE GLU > INFO_res: GLU LEU SER ARG ASP TRP PHE MET LEU MET PRO LYS > INFO_res: GLN LYS VAL GLU GLY PRO LEU CYS ILE ARG ILE ASP > INFO_res: GLN ALA ILE MET ASP LYS ASN ILE MET LEU LYS ALA > INFO_res: ASN PHE SER VAL ILE PHE ASP ARG LEU GLU THR LEU > INFO_res: ILE LEU LEU ARG ALA PHE THR GLU GLU GLY ALA ILE > INFO_res: VAL GLY GLU ILE SER PRO LEU PRO SER PHE PRO GLY > INFO_res: HIS THR ILE GLU ASP VAL LYS ASN ALA ILE GLY VAL > INFO_res: LEU ILE GLY GLY LEU GLU TRP ASN ASP ASN THR VAL > INFO_res: ARG VAL SER LYS THR LEU GLN ARG PHE ALA TRP PRO > INFO_res: ALA SER ARG TYR ILE THR ASP MET THR ILE GLU GLU > INFO_res: LEU SER ARG ASP TRP PHE MET LEU MET PRO LYS GLN > INFO_res: LYS VAL GLU GLY PRO LEU CYS ILE ARG ILE ASP GLN > INFO_res: ALA ILE MET ASP LYS ASN ILE MET LEU LYS ALA ASN > INFO_res: PHE SER VAL ILE PHE ASP ARG LEU GLU THR LEU ILE > INFO_res: LEU LEU ARG ALA PHE THR GLU GLU GLY ALA ILE VAL > INFO_res: GLY GLU ILE SER PRO LEU PRO SER PHE PRO GLY HIS > INFO_res: THR ILE GLU ASP VAL LYS ASN ALA ILE GLY VAL LEU > INFO_res: ILE GLY GLY LEU GLU TRP ASN ASP ASN THR VAL ARG > INFO_res: VAL SER LYS THR LEU GLN ARG PHE ALA TRP HIS HIS > INFO_res: SER HIS MET SER GLY GLU LYS THR VAL VAL CYS LYS > INFO_res: HIS TRP LEU ARG GLY LEU CYS LYS LYS GLY ASP GLN > INFO_res: CYS GLU PHE LEU HIS GLU TYR ASP MET THR LYS MET > INFO_res: SER GLU CYS TYR PHE TYR SER LYS PHE GLY GLU CYS > INFO_res: SER ASN LYS GLU CYS PRO PHE LEU HIS ILE ASP PRO > INFO_res: GLU SER HIS MET SER GLY GLU LYS THR VAL VAL CYS > INFO_res: LYS HIS TRP LEU ARG GLY LEU CYS LYS LYS GLY ASP > INFO_res: GLN CYS GLU PHE LEU HIS GLU TYR ASP MET THR LYS > INFO_res: MET SER GLU CYS TYR PHE TYR SER LYS PHE GLY GLU > INFO_res: CYS SER ASN LYS GLU CYS PRO PHE LEU HIS ILE ASP > INFO_res: PRO > INFO_res: > INFO_res: 14 ALA 16 ARG 12 ASN 20 ASP 14 CYS 8 GLN > INFO_res: 31 GLU 22 GLY 12 HIS 28 ILE 32 LEU 26 LYS > INFO_res: 16 MET 20 PHE 16 PRO 22 SER 18 THR 8 TYR > INFO_res: 8 TRP 18 VAL > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** x-mer, 4 [4] chains PdbStat> PdbStat> ** Model with _NO_ hydrogens, nothing to fix PdbStat> > WRITER: Output file name ?:_ > WRITER: Coords, constraints, aco or sequence file? :_ > WRITER: ... backbone, heavy, full set? (back/heavy/all/select): > COORD_writer: Format (pdb/congen/RasMol) ? : > COORD_writer: * ---- Wrong typing BUDDY !! ----- * > COORD_writer: * Option NOT recognized, type again please * > COORD_writer: Format (pdb/congen/RasMol) ? : PdbStat> PdbStat> ** Model with _NO_ hydrogens, nothing to fix PdbStat> > WRITER: Output file name ?:_ > WRITER: Coords, constraints, aco or sequence file? :_ > WRITER: ... backbone, heavy, full set? (back/heavy/all/select): > COORD_writer: Format (pdb/congen/RasMol) ? : > COORD_writer: * ---- Wrong typing BUDDY !! ----- * > COORD_writer: * Option NOT recognized, type again please * > COORD_writer: Format (pdb/congen/RasMol) ? : PdbStat> PdbStat> *END* of program detected, BYE! ...