Running PDBSTAT from Linux Ayuda is on: /data/PSVS/PdbStat/PdbStat-5.1 (C) (C) Pdbstat -- A program to evaluate some statistics of macromolecules, (C) given the cartesian coordinates. (C) (C) (c) Copyright 1992-2007 Roberto Tejero and Gaetano T. Montelione (C) Center for Advanced Technology and Medicine (CABM) (C) Rutgers University (C) ** VERSION: 5.1-Exp Compiled 2008-08-07 on (europa) ** ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ===============> 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 ... 123 distance records read --> ... Reading/Loading Dihedral Library .. 799 library records read PdbStat> [rea]d [hel]p [his]tory [men]u [phi] [qui]t... PdbStat> leyendo PDB > locate_file(): file `SPR104_NMR_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 10-SEP-10 2L3A > ReadCoordsPdb(): >> TITLE SOLUTION NMR STRUCTURE OF HOMODIMER PROTEIN SP_0782 (7-79) FROM > ReadCoordsPdb(): >> TITLE 2 STREPTOCOCCUS PNEUMONIAE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM > ReadCoordsPdb(): >> TITLE 3 TARGET SPR104 . > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): Counting models in file `SPR104_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(): Reading *all* models in file SPR104_NMR_em_bcr3.pdb > ReadCoordsPdb(): Reading a total of (20) models in file > ReadCoordsPdb(): I'm reading!, model 0 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 52960 ATOM records read from file > ReadCoordsPdb(): --> 52960 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... PdbStat> > locate_file(): file `SPR104_NMR_em_bcr3.hbond' opened for reading 112 NOE-distance constraints read 112 TOTAL constraints read PdbStat> -------------- SUMMARY OF CONSTRAINTS --------------- TOTAL NUMBER OF NOE CONSTRAINTS : 0 INTRA-RESIDUE CONSTRAINTS (I=J) : 0 SEQUENTIAL CONSTRAINTS (I-J)=1 : 0 BACKBONE-BACKBONE : 0 BACKBONE-SIDE CHAIN : 0 SIDE CHAIN-SIDE CHAIN : 0 MEDIUM RANGE CONSTRAINTS 1<(I-J)<5 : 0 BACKBONE-BACKBONE : 0 BACKBONE-SIDE CHAIN : 0 SIDE CHAIN-SIDE CHAIN : 0 LONG RANGE CONSTRAINTS (I-J)>=5 : 0 TOTAL HYDROGEN BOND RESTRAINTS : 112 LONG RANGE H-BOND RESTR. (I-J)>=5 : 64 DISULFIDE CONSTRAINTS : 0 INTRA-CHAIN CONSTRAINTS : 112 INTER-CHAIN CONSTRAINTS : 0 RES # INTRA INTER seq med lng MET 1 0 0.0 0.0 0.0 0.0 LYS 2 0 0.0 0.0 0.0 0.0 LYS 3 0 0.0 0.0 0.0 0.0 MET 4 0 0.0 0.0 0.0 0.0 ALA 5 0 0.0 0.0 0.0 0.0 GLU 6 0 0.0 0.0 0.0 0.0 PHE 7 0 0.0 0.0 0.0 0.0 THR 8 0 0.0 0.0 0.0 0.0 PHE 9 0 0.0 0.0 0.0 0.0 GLU 10 0 0.0 0.0 0.0 0.0 ILE 11 0 0.0 0.0 0.0 0.0 GLU 12 0 0.0 0.0 0.0 0.0 GLU 13 0 0.0 0.0 0.0 0.0 HIS 14 0 0.0 0.0 0.0 0.0 LEU 15 0 0.0 0.0 0.0 0.0 LEU 16 0 0.0 0.0 0.0 0.0 THR 17 0 0.0 0.0 0.0 0.0 LEU 18 0 0.0 0.0 0.0 0.0 SER 19 0 0.0 0.0 0.0 0.0 GLU 20 0 0.0 0.0 0.0 0.0 ASN 21 0 0.0 0.0 0.0 0.0 GLU 22 0 0.0 0.0 0.0 0.0 LYS 23 0 0.0 0.0 0.0 0.0 GLY 24 0 0.0 0.0 0.0 0.0 TRP 25 0 0.0 0.0 0.0 0.0 THR 26 0 0.0 0.0 0.0 0.0 LYS 27 0 0.0 0.0 0.0 0.0 GLU 28 0 0.0 0.0 0.0 0.0 ILE 29 0 0.0 0.0 0.0 0.0 ASN 30 0 0.0 0.0 0.0 0.0 ARG 31 0 0.0 0.0 0.0 0.0 VAL 32 0 0.0 0.0 0.0 0.0 SER 33 0 0.0 0.0 0.0 0.0 PHE 34 0 0.0 0.0 0.0 0.0 ASN 35 0 0.0 0.0 0.0 0.0 GLY 36 0 0.0 0.0 0.0 0.0 ALA 37 0 0.0 0.0 0.0 0.0 PRO 38 0 0.0 0.0 0.0 0.0 ALA 39 0 0.0 0.0 0.0 0.0 LYS 40 0 0.0 0.0 0.0 0.0 PHE 41 0 0.0 0.0 0.0 0.0 ASP 42 0 0.0 0.0 0.0 0.0 ILE 43 0 0.0 0.0 0.0 0.0 ARG 44 0 0.0 0.0 0.0 0.0 ALA 45 0 0.0 0.0 0.0 0.0 TRP 46 0 0.0 0.0 0.0 0.0 SER 47 0 0.0 0.0 0.0 0.0 PRO 48 0 0.0 0.0 0.0 0.0 ASP 49 0 0.0 0.0 0.0 0.0 HIS 50 0 0.0 0.0 0.0 0.0 THR 51 0 0.0 0.0 0.0 0.0 LYS 52 0 0.0 0.0 0.0 0.0 MET 53 0 0.0 0.0 0.0 0.0 GLY 54 0 0.0 0.0 0.0 0.0 LYS 55 0 0.0 0.0 0.0 0.0 GLY 56 0 0.0 0.0 0.0 0.0 ILE 57 0 0.0 0.0 0.0 0.0 THR 58 0 0.0 0.0 0.0 0.0 LEU 59 0 0.0 0.0 0.0 0.0 SER 60 0 0.0 0.0 0.0 0.0 ASN 61 0 0.0 0.0 0.0 0.0 GLU 62 0 0.0 0.0 0.0 0.0 GLU 63 0 0.0 0.0 0.0 0.0 PHE 64 0 0.0 0.0 0.0 0.0 GLN 65 0 0.0 0.0 0.0 0.0 THR 66 0 0.0 0.0 0.0 0.0 MET 67 0 0.0 0.0 0.0 0.0 VAL 68 0 0.0 0.0 0.0 0.0 ASP 69 0 0.0 0.0 0.0 0.0 ALA 70 0 0.0 0.0 0.0 0.0 PHE 71 0 0.0 0.0 0.0 0.0 LYS 72 0 0.0 0.0 0.0 0.0 GLY 73 0 0.0 0.0 0.0 0.0 ASN 74 0 0.0 0.0 0.0 0.0 LEU 75 0 0.0 0.0 0.0 0.0 GLU 76 0 0.0 0.0 0.0 0.0 HIS 77 0 0.0 0.0 0.0 0.0 HIS 78 0 0.0 0.0 0.0 0.0 HIS 79 0 0.0 0.0 0.0 0.0 HIS 80 0 0.0 0.0 0.0 0.0 HIS 81 0 0.0 0.0 0.0 0.0 HIS 82 0 0.0 0.0 0.0 0.0 MET 1 0 0.0 0.0 0.0 0.0 LYS 2 0 0.0 0.0 0.0 0.0 LYS 3 0 0.0 0.0 0.0 0.0 MET 4 0 0.0 0.0 0.0 0.0 ALA 5 0 0.0 0.0 0.0 0.0 GLU 6 0 0.0 0.0 0.0 0.0 PHE 7 0 0.0 0.0 0.0 0.0 THR 8 0 0.0 0.0 0.0 0.0 PHE 9 0 0.0 0.0 0.0 0.0 GLU 10 0 0.0 0.0 0.0 0.0 ILE 11 0 0.0 0.0 0.0 0.0 GLU 12 0 0.0 0.0 0.0 0.0 GLU 13 0 0.0 0.0 0.0 0.0 HIS 14 0 0.0 0.0 0.0 0.0 LEU 15 0 0.0 0.0 0.0 0.0 LEU 16 0 0.0 0.0 0.0 0.0 THR 17 0 0.0 0.0 0.0 0.0 LEU 18 0 0.0 0.0 0.0 0.0 SER 19 0 0.0 0.0 0.0 0.0 GLU 20 0 0.0 0.0 0.0 0.0 ASN 21 0 0.0 0.0 0.0 0.0 GLU 22 0 0.0 0.0 0.0 0.0 LYS 23 0 0.0 0.0 0.0 0.0 GLY 24 0 0.0 0.0 0.0 0.0 TRP 25 0 0.0 0.0 0.0 0.0 THR 26 0 0.0 0.0 0.0 0.0 LYS 27 0 0.0 0.0 0.0 0.0 GLU 28 0 0.0 0.0 0.0 0.0 ILE 29 0 0.0 0.0 0.0 0.0 ASN 30 0 0.0 0.0 0.0 0.0 ARG 31 0 0.0 0.0 0.0 0.0 VAL 32 0 0.0 0.0 0.0 0.0 SER 33 0 0.0 0.0 0.0 0.0 PHE 34 0 0.0 0.0 0.0 0.0 ASN 35 0 0.0 0.0 0.0 0.0 GLY 36 0 0.0 0.0 0.0 0.0 ALA 37 0 0.0 0.0 0.0 0.0 PRO 38 0 0.0 0.0 0.0 0.0 ALA 39 0 0.0 0.0 0.0 0.0 LYS 40 0 0.0 0.0 0.0 0.0 PHE 41 0 0.0 0.0 0.0 0.0 ASP 42 0 0.0 0.0 0.0 0.0 ILE 43 0 0.0 0.0 0.0 0.0 ARG 44 0 0.0 0.0 0.0 0.0 ALA 45 0 0.0 0.0 0.0 0.0 TRP 46 0 0.0 0.0 0.0 0.0 SER 47 0 0.0 0.0 0.0 0.0 PRO 48 0 0.0 0.0 0.0 0.0 ASP 49 0 0.0 0.0 0.0 0.0 HIS 50 0 0.0 0.0 0.0 0.0 THR 51 0 0.0 0.0 0.0 0.0 LYS 52 0 0.0 0.0 0.0 0.0 MET 53 0 0.0 0.0 0.0 0.0 GLY 54 0 0.0 0.0 0.0 0.0 LYS 55 0 0.0 0.0 0.0 0.0 GLY 56 0 0.0 0.0 0.0 0.0 ILE 57 0 0.0 0.0 0.0 0.0 THR 58 0 0.0 0.0 0.0 0.0 LEU 59 0 0.0 0.0 0.0 0.0 SER 60 0 0.0 0.0 0.0 0.0 ASN 61 0 0.0 0.0 0.0 0.0 GLU 62 0 0.0 0.0 0.0 0.0 GLU 63 0 0.0 0.0 0.0 0.0 PHE 64 0 0.0 0.0 0.0 0.0 GLN 65 0 0.0 0.0 0.0 0.0 THR 66 0 0.0 0.0 0.0 0.0 MET 67 0 0.0 0.0 0.0 0.0 VAL 68 0 0.0 0.0 0.0 0.0 ASP 69 0 0.0 0.0 0.0 0.0 ALA 70 0 0.0 0.0 0.0 0.0 PHE 71 0 0.0 0.0 0.0 0.0 LYS 72 0 0.0 0.0 0.0 0.0 GLY 73 0 0.0 0.0 0.0 0.0 ASN 74 0 0.0 0.0 0.0 0.0 LEU 75 0 0.0 0.0 0.0 0.0 GLU 76 0 0.0 0.0 0.0 0.0 HIS 77 0 0.0 0.0 0.0 0.0 HIS 78 0 0.0 0.0 0.0 0.0 HIS 79 0 0.0 0.0 0.0 0.0 HIS 80 0 0.0 0.0 0.0 0.0 HIS 81 0 0.0 0.0 0.0 0.0 HIS 82 0 0.0 0.0 0.0 0.0 TOTAL 0 0.0 0.0 0.0 0.0 > ANALYZE_cns: Do you want a CONS.OUT file [default no] ?_