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 PROTEIN BINDING 09-SEP-10 3OSJ > ReadCoordsPdb(): >> TITLE X-RAY STRUCTURE OF PHYCOBILISOME LCM CORE-MEMBRANE LINKER POLYPEPTIDE > ReadCoordsPdb(): >> TITLE 2 (FRAGMENT 254-400) FROM SYNECHOCYSTIS SP. PCC 6803, NORTHEAST > ReadCoordsPdb(): >> TITLE 3 STRUCTURAL GENOMICS CONSORTIUM TARGET SGR209C > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) ReadCoordsPdb(): record with alternate data 'ATOM 217 N BARG A 292', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 219 CA BARG A 292', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 221 C BARG A 292', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 223 O BARG A 292', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 225 CB BARG A 292', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 227 CG BARG A 292', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 229 CD BARG A 292', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 231 NE BARG A 292', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 233 CZ BARG A 292', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 235 NH1BARG A 292', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 237 NH2BARG A 292', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 2351 CA BLYS C 283', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 2355 CB BLYS C 283', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 2357 CG BLYS C 283', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 2359 CD BLYS C 283', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 2361 CE BLYS C 283', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 2363 NZ BLYS C 283', discarding it > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 4366 ATOM records read from file > ReadCoordsPdb(): --> 4366 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 4366 (2789 C, 0 H, 805 O, 756 N, 0 S, 0 Q, 16 Metals) > INFO_mol: # residues: 538 (Avg. mol. weight: 107.7) > INFO_mol: # -- M.W. : 57919.8 g/mol. (57.92 kD) Estimated RoG : 23.99 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 538 > INFO_mol: Radius of Gyration : 28.2595 angstroms > INFO_mol: Center of Masses: x_cm(1.640), y_cm(29.443), z_cm(60.309) > INFO_res: QKYAKPGLSA LEKNAVIKAA YRQIFERDIT KAYSQSISYL ESQVRNGDIS > INFO_res: KEFVRRLAKS PLYRKQFFEP FINSRALELA FRHILGRGPS SREEVQKYFS > INFO_res: IVSSGGLPAL VDALVDSQEY ADYFGEETVP YLRRQKYAKP GLSALEKNAV > INFO_res: IKAAYRQIFE RDITKAYSQS ISYLESQVRN GDISKEFVRR LAKSPLYRKQ > INFO_res: FFEPFINSRA LELAFRHILG RGPSSREEVQ KYFSIVSSGG LPALVDALVD > INFO_res: SQEYADYFGE ETVPYLRQKY AKPGLSALEK NAVIKAAYRQ IFERDIYSQS > INFO_res: ISYLESQVRN GDISKEFVRR LAKSPLYRKQ FFEPFINSRA LELAFRHILG > INFO_res: RGPSSREEVQ KYFSIVSSGG LPALVDALVD SQEYADYFGE ETVPYLRQKY > INFO_res: AKPGLSALEK NAVIKAAYRQ IFERDITKAY SQSISYLESQ VRNGDISKEF > INFO_res: VRRLAKSPLY RKQFFEPFIN SRALELAFRH ILGRGPSSRE EVQKYFSIVS > INFO_res: SGGLPALVDA LVDSQEYADY FGEETVPYLR > INFO_res: > INFO_res: GLN LYS TYR ALA MSE LYS PRO GLY LEU SER ALA LEU > INFO_res: GLU LYS ASN ALA VAL ILE LYS ALA ALA TYR ARG GLN > INFO_res: ILE PHE GLU ARG ASP ILE THR LYS ALA TYR SER GLN > INFO_res: SER ILE SER TYR LEU GLU SER GLN VAL ARG ASN GLY > INFO_res: ASP ILE SER MSE LYS GLU PHE VAL ARG ARG LEU ALA > INFO_res: LYS SER PRO LEU TYR ARG LYS GLN PHE PHE GLU PRO > INFO_res: PHE ILE ASN SER ARG ALA LEU GLU LEU ALA PHE ARG > INFO_res: HIS ILE LEU GLY ARG GLY PRO SER SER ARG GLU GLU > INFO_res: VAL GLN LYS TYR PHE SER ILE VAL SER SER GLY GLY > INFO_res: LEU PRO ALA LEU VAL ASP ALA LEU VAL ASP SER GLN > INFO_res: GLU TYR ALA ASP TYR PHE GLY GLU GLU THR VAL PRO > INFO_res: TYR LEU ARG ARG GLN LYS TYR ALA MSE LYS PRO GLY > INFO_res: LEU SER ALA LEU GLU LYS ASN ALA VAL ILE LYS ALA > INFO_res: ALA TYR ARG GLN ILE PHE GLU ARG ASP ILE THR LYS > INFO_res: ALA TYR SER GLN SER ILE SER TYR LEU GLU SER GLN > INFO_res: VAL ARG ASN GLY ASP ILE SER MSE LYS GLU PHE VAL > INFO_res: ARG ARG LEU ALA LYS SER PRO LEU TYR ARG LYS GLN > INFO_res: PHE PHE GLU PRO PHE ILE ASN SER ARG ALA LEU GLU > INFO_res: LEU ALA PHE ARG HIS ILE LEU GLY ARG GLY PRO SER > INFO_res: SER ARG GLU GLU VAL GLN LYS TYR PHE SER ILE VAL > INFO_res: SER SER GLY GLY LEU PRO ALA LEU VAL ASP ALA LEU > INFO_res: VAL ASP SER GLN GLU TYR ALA ASP TYR PHE GLY GLU > INFO_res: GLU THR VAL PRO TYR LEU ARG GLN LYS TYR ALA MSE > INFO_res: LYS PRO GLY LEU SER ALA LEU GLU LYS ASN ALA VAL > INFO_res: ILE LYS ALA ALA TYR ARG GLN ILE PHE GLU ARG ASP > INFO_res: ILE TYR SER GLN SER ILE SER TYR LEU GLU SER GLN > INFO_res: VAL ARG ASN GLY ASP ILE SER MSE LYS GLU PHE VAL > INFO_res: ARG ARG LEU ALA LYS SER PRO LEU TYR ARG LYS GLN > INFO_res: PHE PHE GLU PRO PHE ILE ASN SER ARG ALA LEU GLU > INFO_res: LEU ALA PHE ARG HIS ILE LEU GLY ARG GLY PRO SER > INFO_res: SER ARG GLU GLU VAL GLN LYS TYR PHE SER ILE VAL > INFO_res: SER SER GLY GLY LEU PRO ALA LEU VAL ASP ALA LEU > INFO_res: VAL ASP SER GLN GLU TYR ALA ASP TYR PHE GLY GLU > INFO_res: GLU THR VAL PRO TYR LEU ARG GLN LYS TYR ALA MSE > INFO_res: LYS PRO GLY LEU SER ALA LEU GLU LYS ASN ALA VAL > INFO_res: ILE LYS ALA ALA TYR ARG GLN ILE PHE GLU ARG ASP > INFO_res: ILE THR LYS ALA TYR SER GLN SER ILE SER TYR LEU > INFO_res: GLU SER GLN VAL ARG ASN GLY ASP ILE SER MSE LYS > INFO_res: GLU PHE VAL ARG ARG LEU ALA LYS SER PRO LEU TYR > INFO_res: ARG LYS GLN PHE PHE GLU PRO PHE ILE ASN SER ARG > INFO_res: ALA LEU GLU LEU ALA PHE ARG HIS ILE LEU GLY ARG > INFO_res: GLY PRO SER SER ARG GLU GLU VAL GLN LYS TYR PHE > INFO_res: SER ILE VAL SER SER GLY GLY LEU PRO ALA LEU VAL > INFO_res: ASP ALA LEU VAL ASP SER GLN GLU TYR ALA ASP TYR > INFO_res: PHE GLY GLU GLU THR VAL PRO TYR LEU ARG > INFO_res: > INFO_res: 47 ALA 45 ARG 12 ASN 20 ASP 28 GLN 44 GLU > INFO_res: 28 GLY 4 HIS 32 ILE 48 LEU 35 LYS 32 PHE > INFO_res: 24 PRO 56 SER 7 THR 36 TYR 32 VAL 8 MSE > 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! ...