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 TRANSCRIPTION REGULATOR 30-SEP-10 3P1X > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF DRBM 2 DOMAIN OF INTERLEUKIN ENHANCER-BINDING > ReadCoordsPdb(): >> TITLE 2 FACTOR 3 FROM HOMO SAPIENS, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM > ReadCoordsPdb(): >> TITLE 3 TARGET HR4527E > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 998 ATOM records read from file > ReadCoordsPdb(): --> 998 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 998 (627 C, 0 H, 193 O, 170 N, 0 S, 0 Q, 8 Metals) > INFO_mol: # residues: 136 (Avg. mol. weight: 99.1) > INFO_mol: # -- M.W. : 13475.9 g/mol. (13.48 kD) Estimated RoG : 14.23 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 136 > INFO_mol: Radius of Gyration : 18.1922 angstroms > INFO_mol: Center of Masses: x_cm(-8.585), y_cm(19.923), z_cm(12.226) > INFO_res: GKNPVELNEK RRGLKYELIS ETGGSHDKRF VEVEVDGQKF QGAGSNKKVA > INFO_res: KAYAALAALE KLFPDTPLGK NPVELNEKRR GLKYELISET GGSHDKRFVE > INFO_res: VEVDGQKFQG AGSNKKVAKA YAALAALEKL FP > INFO_res: > INFO_res: GLY LYS ASN PRO VAL MSE GLU LEU ASN GLU LYS ARG > INFO_res: ARG GLY LEU LYS TYR GLU LEU ILE SER GLU THR GLY > INFO_res: GLY SER HIS ASP LYS ARG PHE VAL MSE GLU VAL GLU > INFO_res: VAL ASP GLY GLN LYS PHE GLN GLY ALA GLY SER ASN > INFO_res: LYS LYS VAL ALA LYS ALA TYR ALA ALA LEU ALA ALA > INFO_res: LEU GLU LYS LEU PHE PRO ASP THR PRO LEU GLY LYS > INFO_res: ASN PRO VAL MSE GLU LEU ASN GLU LYS ARG ARG GLY > INFO_res: LEU LYS TYR GLU LEU ILE SER GLU THR GLY GLY SER > INFO_res: HIS ASP LYS ARG PHE VAL MSE GLU VAL GLU VAL ASP > INFO_res: GLY GLN LYS PHE GLN GLY ALA GLY SER ASN LYS LYS > INFO_res: VAL ALA LYS ALA TYR ALA ALA LEU ALA ALA LEU GLU > INFO_res: LYS LEU PHE PRO > INFO_res: > INFO_res: 14 ALA 6 ARG 6 ASN 5 ASP 4 GLN 14 GLU > INFO_res: 14 GLY 2 HIS 2 ILE 13 LEU 18 LYS 6 PHE > INFO_res: 5 PRO 6 SER 3 THR 4 TYR 10 VAL 4 MSE > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** x-mer, 2 [2] 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! ...