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 STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-JAN-08 3C4S > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THE SSL0352 PROTEIN FROM SYNECHOCYSTIS SP. > ReadCoordsPdb(): >> TITLE 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET SGR42 > ReadCoordsPdb(): >> COMPND MOL_ID: 1; > ReadCoordsPdb(): >> COMPND 2 MOLECULE: SSL0352 PROTEIN; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 894 ATOM records read from file > ReadCoordsPdb(): --> 894 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 894 (574 C, 0 H, 168 O, 152 N, 0 S, 0 Q, 0 Metals) > INFO_mol: # residues: 112 (Avg. mol. weight: 104.6) > INFO_mol: # -- M.W. : 11711.1 g/mol. (11.71 kD) Estimated RoG : 13.22 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 112 > INFO_mol: Radius of Gyration : 16.5107 angstroms > INFO_mol: Center of Masses: x_cm(-10.843), y_cm(8.441), z_cm(10.902) > INFO_res: MIFPGATVRV TNVDDTYYRF EGLVQRVSDG KAAVLFENGN WDKLVTFRLS > INFO_res: ELEAVKPIFP GATVRVTNVD DTYYRFEGLV QRVSDGKAAV LFENGNWDKL > INFO_res: VTFRLSELEA VK > INFO_res: > INFO_res: MET ILE PHE PRO GLY ALA THR VAL ARG VAL THR ASN > INFO_res: VAL ASP ASP THR TYR TYR ARG PHE GLU GLY LEU VAL > INFO_res: GLN ARG VAL SER ASP GLY LYS ALA ALA VAL LEU PHE > INFO_res: GLU ASN GLY ASN TRP ASP LYS LEU VAL THR PHE ARG > INFO_res: LEU SER GLU LEU GLU ALA VAL LYS PRO ILE PHE PRO > INFO_res: GLY ALA THR VAL ARG VAL THR ASN VAL ASP ASP THR > INFO_res: TYR TYR ARG PHE GLU GLY LEU VAL GLN ARG VAL SER > INFO_res: ASP GLY LYS ALA ALA VAL LEU PHE GLU ASN GLY ASN > INFO_res: TRP ASP LYS LEU VAL THR PHE ARG LEU SER GLU LEU > INFO_res: GLU ALA VAL LYS > INFO_res: > INFO_res: 8 ALA 8 ARG 6 ASN 8 ASP 2 GLN 8 GLU > INFO_res: 8 GLY 2 ILE 10 LEU 6 LYS 1 MET 8 PHE > INFO_res: 3 PRO 4 SER 8 THR 4 TYR 2 TRP 16 VAL > 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! ...