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 `ER382A_NMR_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> HEADER MEMBRANE PROTEIN 15-DEC-06 2JN0 > ReadCoordsPdb(): >> TITLE SOLUTION NMR STRUCTURE OF THE YGDR PROTEIN FROM ESCHERICHIA > ReadCoordsPdb(): >> TITLE 2 COLI. NORTHEAST STRUCTURAL GENOMICS TARGET ER382A. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; > ReadCoordsPdb(): >> COMPND 2 MOLECULE: HYPOTHETICAL LIPOPROTEIN YGDR; 1 > ReadCoordsPdb(): Counting models in file `ER382A_NMR_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 ER382A_NMR_em_bcr3.pdb MODEL 1 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 768 ATOM records read from file > ReadCoordsPdb(): --> 768 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 768 (237 C, 374 H, 85 O, 69 N, 3 S, 0 Q, 0 Metals) > INFO_mol: # residues: 50 (Avg. mol. weight: 112.9) > INFO_mol: # -- M.W. : 5646.1 g/mol. (5.65 kD) Estimated RoG : 9.73 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `ER382A_NMR_em_bcr3.pdb' model #1, TOTAL RESIDUES: 50 > INFO_mol: Radius of Gyration : 10.4406 angstroms > INFO_mol: Center of Masses: x_cm(1.112), y_cm(-0.059), z_cm(1.484) > INFO_res: DYVMATKDGR MILTDGKPEI DDDTGLVSYH DQQGNAMQIN RDDVSQIIER > INFO_res: > INFO_res: > INFO_res: ASP TYR VAL MET ALA THR LYS ASP GLY ARG MET ILE > INFO_res: LEU THR ASP GLY LYS PRO GLU ILE ASP ASP ASP THR > INFO_res: GLY LEU VAL SER TYR HIS ASP GLN GLN GLY ASN ALA > INFO_res: MET GLN ILE ASN ARG ASP ASP VAL SER GLN ILE ILE > INFO_res: GLU ARG > INFO_res: > INFO_res: 2 ALA 3 ARG 2 ASN 9 ASP 4 GLN 2 GLU > INFO_res: 4 GLY 1 HIS 5 ILE 2 LEU 2 LYS 3 MET > INFO_res: 1 PRO 2 SER 3 THR 2 TYR 3 VAL > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** monomer, 1 [1] chains *** PdbStat> > locate_file(): file `ER382A_NMR_em_bcr3.upl' opened for reading 0 SANI-RDC constraints read 445 NOE-distance constraints (0 Ambiguous NOE/s) read 445 TOTAL constraints read PdbStat> -------------- SUMMARY OF RESTRAINTS --------------- TOTAL NUMBER OF NOE RESTRAINTS : 445 INTRA-RESIDUE RESTRAINTS (I=J) : 1 SEQUENTIAL RESTRAINTS (I-J)=1 : 140 BACKBONE-BACKBONE : 50 BACKBONE-SIDE CHAIN : 20 SIDE CHAIN-SIDE CHAIN : 70 MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 89 BACKBONE-BACKBONE : 15 BACKBONE-SIDE CHAIN : 5 SIDE CHAIN-SIDE CHAIN : 69 LONG RANGE RESTRAINTS (I-J)>=5 : 215 TOTAL HYDROGEN BOND RESTRAINTS : 0 LONG RANGE H-BOND RESTR. (I-J)>=5 : 0 DISULFIDE RESTRAINTS : 0 INTRA-CHAIN RESTRAINTS : 445 INTER-CHAIN RESTRAINTS : 0 AMBIGUOUS RESTRAINTS : 0 ----------------------------------------------------- ----------------------------------------------------- ----------------------------------------------------- RES # INTRA INTER seq med lng InterChain ASP A 1 0 0.0 0.0 0.0 0.0 0.0 TYR A 2 0 0.0 0.0 0.0 0.0 0.0 VAL A 3 0 5.0 1.5 0.5 3.0 0.0 MET A 4 0 15.0 2.5 0.0 12.5 0.0 ALA A 5 0 6.5 1.5 0.5 4.5 0.0 THR A 6 0 13.0 1.5 2.5 9.0 0.0 LYS A 7 0 1.0 1.0 0.0 0.0 0.0 ASP A 8 0 3.5 0.5 2.5 0.5 0.0 GLY A 9 0 1.5 1.0 0.5 0.0 0.0 ARG A 10 0 11.0 3.5 7.5 0.0 0.0 MET A 11 0 7.5 4.0 1.0 2.5 0.0 ILE A 12 0 17.5 4.0 4.5 9.0 0.0 LEU A 13 0 9.5 3.5 1.0 5.0 0.0 THR A 14 0 11.0 1.5 2.0 7.5 0.0 ASP A 15 0 1.0 1.0 0.0 0.0 0.0 GLY A 16 0 0.0 0.0 0.0 0.0 0.0 LYS A 17 0 0.5 0.0 0.5 0.0 0.0 PRO A 18 0 7.5 1.0 0.0 6.5 0.0 GLU A 19 0 8.5 3.0 0.0 5.5 0.0 ILE A 20 0 15.0 5.0 1.5 8.5 0.0 ASP A 21 0 12.0 5.0 2.5 4.5 0.0 ASP A 22 0 7.0 3.5 3.5 0.0 0.0 ASP A 23 0 6.0 4.5 1.5 0.0 0.0 THR A 24 0 10.0 4.5 5.5 0.0 0.0 GLY A 25 0 7.0 3.0 2.5 1.5 0.0 LEU A 26 0 17.5 4.0 3.0 10.5 0.0 VAL A 27 0 22.0 3.0 1.0 18.0 0.0 SER A 28 0 12.5 2.5 0.0 10.0 0.0 TYR A 29 0 25.0 3.5 1.0 20.5 0.0 HIS A 30 0 9.5 3.5 0.5 5.5 0.0 ASP A 31 0 7.5 3.5 2.0 2.0 0.0 GLN A 32 0 8.0 2.5 1.0 4.5 0.0 GLN A 33 0 10.0 3.0 7.0 0.0 0.0 GLY A 34 0 5.0 3.0 2.0 0.0 0.0 ASN A 35 0 14.5 3.5 10.5 0.5 0.0 ALA A 36 0 8.0 4.5 0.0 3.5 0.0 MET A 37 0 16.0 6.0 3.5 6.5 0.0 GLN A 38 0 16.5 7.0 0.0 9.5 0.0 ILE A 39 0 26.5 8.0 3.5 15.0 0.0 ASN A 40 0 10.5 6.5 1.0 3.0 0.0 ARG A 41 0 12.0 2.5 3.0 6.5 0.0 ASP A 42 0 3.5 2.5 1.0 0.0 0.0 ASP A 43 0 8.0 4.0 3.5 0.5 0.0 VAL A 44 0 18.0 5.0 4.0 9.0 0.0 SER A 45 0 7.0 4.0 0.0 3.0 0.0 GLN A 46 0 3.0 1.5 0.5 1.0 0.0 ILE A 47 0 7.0 0.0 1.0 6.0 0.0 ILE A 48 1 0.0 0.0 0.0 0.0 0.0 GLU A 49 0 0.0 0.0 0.0 0.0 0.0 ARG A 50 0 0.0 0.0 0.0 0.0 0.0 TOTAL 1 444.0 140.0 89.0 215.0 0.0 > ANALYZE_cns: Do you want a CONS.OUT file [default no] ?_