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 `LKR112_R3Cons_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> EXPDTA NMR, 21 STRUCTURES > ReadCoordsPdb(): >> REMARK PdbStat -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > ReadCoordsPdb(): >> REMARK PdbStat -- PDB COORDINATES FOR TEMP_BCM_111.PDB, 20 MODEL/S TEMP_BCM_111.PDB > ReadCoordsPdb(): >> REMARK PdbStat -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > ReadCoordsPdb(): >> SEQRES 1 A 114 MET LYS ASN THR GLY ASP GLU VAL VAL ALA ILE ILE SER 1 > ReadCoordsPdb(): Counting models in file `LKR112_R3Cons_em_bcr3.pdb'; Model: 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 > ReadCoordsPdb(): After scanning there is(are) 20 model(s) > ReadCoordsPdb(): what model do you want [(1 to 20) or all] ?_ > ReadCoordsPdb(): I'm reading file LKR112_R3Cons_em_bcr3.pdb MODEL 1 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 1795 ATOM records read from file > ReadCoordsPdb(): --> 1795 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 1795 (558 C, 897 H, 172 O, 164 N, 4 S, 0 Q, 0 Metals) > INFO_mol: # residues: 114 (Avg. mol. weight: 112.1) > INFO_mol: # -- M.W. : 12783.3 g/mol. (12.78 kD) Estimated RoG : 13.31 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `LKR112_R3Cons_em_bcr3.pdb' model #1, TOTAL RESIDUES: 114 > INFO_mol: Radius of Gyration : 14.6719 angstroms > INFO_mol: Center of Masses: x_cm(15.226), y_cm(-6.963), z_cm(18.737) > INFO_res: MKNTGDEVVA IISQNGKVIR EIPLTGHKGN EQFTIKGKGA QYNLMEVDGE > INFO_res: RIRIKEDNSP DQVGVKMGWK SKAGDTIVCL PHKVFVEIKS TQKDSKDPDT > INFO_res: DLIVPNLEHH HHHH > INFO_res: > INFO_res: MET LYS ASN THR GLY ASP GLU VAL VAL ALA ILE ILE > INFO_res: SER GLN ASN GLY LYS VAL ILE ARG GLU ILE PRO LEU > INFO_res: THR GLY HIS LYS GLY ASN GLU GLN PHE THR ILE LYS > INFO_res: GLY LYS GLY ALA GLN TYR ASN LEU MET GLU VAL ASP > INFO_res: GLY GLU ARG ILE ARG ILE LYS GLU ASP ASN SER PRO > INFO_res: ASP GLN VAL GLY VAL LYS MET GLY TRP LYS SER LYS > INFO_res: ALA GLY ASP THR ILE VAL CYS LEU PRO HIS LYS VAL > INFO_res: PHE VAL GLU ILE LYS SER THR GLN LYS ASP SER LYS > INFO_res: ASP PRO ASP THR ASP LEU ILE VAL PRO ASN LEU GLU > INFO_res: HIS HIS HIS HIS HIS HIS > INFO_res: > INFO_res: 3 ALA 3 ARG 6 ASN 9 ASP 1 CYS 5 GLN > INFO_res: 8 GLU 10 GLY 8 HIS 10 ILE 5 LEU 13 LYS > INFO_res: 3 MET 2 PHE 5 PRO 5 SER 6 THR 1 TYR > INFO_res: 1 TRP 10 VAL > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** monomer, 1 [1] chains *** PdbStat> > locate_file(): file `temp.mr' opened for reading 0 SANI-RDC constraints read 94 ACO (dihedral) constraints read 2747 NOE-distance constraints (0 Ambiguous NOE/s) read 2841 TOTAL constraints read PdbStat> > WRITER: Output file name ?:_ > WRITER: Coords, constraints, aco or sequence file? :_ > WRITER_constr: Output format (congen | discover | impact | disman | diana | xplor | cns | rosetta)? :