== using base filename at5g39720
== using existing residue numbering
== moving into orig_files dir
== extracting amino acid sequence from at5g39720.seq
== renumbering PDB file at5g39720.pdb, preparing for conversion
== moving to /u/lytle/at5g39720/9valid/77/conversion
== running generateProtons.csh
copying model 1 to 1xxx_1.pdb
copying model 2 to 1xxx_2.pdb
copying model 3 to 1xxx_3.pdb
copying model 4 to 1xxx_4.pdb
copying model 5 to 1xxx_5.pdb
copying model 6 to 1xxx_6.pdb
copying model 7 to 1xxx_7.pdb
copying model 8 to 1xxx_8.pdb
copying model 9 to 1xxx_9.pdb
copying model 10 to 1xxx_10.pdb
copying model 11 to 1xxx_11.pdb
copying model 12 to 1xxx_12.pdb
copying model 13 to 1xxx_13.pdb
copying model 14 to 1xxx_14.pdb
copying model 15 to 1xxx_15.pdb
copying model 16 to 1xxx_16.pdb
copying model 17 to 1xxx_17.pdb
copying model 18 to 1xxx_18.pdb
copying model 19 to 1xxx_19.pdb
copying model 20 to 1xxx_20.pdb
Found number of models: 20
doing 1xxx_10.pdb
doing 1xxx_11.pdb
doing 1xxx_12.pdb
doing 1xxx_13.pdb
doing 1xxx_14.pdb
doing 1xxx_15.pdb
doing 1xxx_16.pdb
doing 1xxx_17.pdb
doing 1xxx_18.pdb
doing 1xxx_19.pdb
doing 1xxx_1.pdb
doing 1xxx_20.pdb
doing 1xxx_2.pdb
doing 1xxx_3.pdb
doing 1xxx_4.pdb
doing 1xxx_5.pdb
doing 1xxx_6.pdb
doing 1xxx_7.pdb
doing 1xxx_8.pdb
doing 1xxx_9.pdb
Found number of models: 20
Found models: 1xxx_10_cns.pdb 1xxx_11_cns.pdb 1xxx_12_cns.pdb 1xxx_13_cns.pdb 1xxx_14_cns.pdb 1xxx_15_cns.pdb 1xxx_16_cns.pdb 1xxx_17_cns.pdb 1xxx_18_cns.pdb 1xxx_19_cns.pdb 1xxx_1_cns.pdb 1xxx_20_cns.pdb 1xxx_2_cns.pdb 1xxx_3_cns.pdb 1xxx_4_cns.pdb 1xxx_5_cns.pdb 1xxx_6_cns.pdb 1xxx_7_cns.pdb 1xxx_8_cns.pdb 1xxx_9_cns.pdb
doing model 1
doing model 2
doing model 3
doing model 4
doing model 5
doing model 6
doing model 7
doing model 8
doing model 9
doing model 10
doing model 11
doing model 12
doing model 13
doing model 14
doing model 15
doing model 16
doing model 17
doing model 18
doing model 19
doing model 20
== moving PDB and PSF files to /u/lytle/at5g39720/9valid/77/input
== moving to /u/lytle/at5g39720/9valid/77/orig_files
== converting dihedral constraint file at5g39720.aco to xplor format
== converting NOE constraints to xplor format (using aqua)
* AQUA scripts directory: /u/jurgen/src/aqua3.2/scripts
* Restraint input file is 1xxx.upl
* Restraint output file names begin with 1xxx
 
* Starting qguessr
filtyp 4
mr 0
 
* Starting qmodr
 
* Starting qsplitr to split the file
*      0 lines copied to ./1xxx.raw_dis
*   1989 lines copied to ./1xxx.raw_noe
*      0 lines copied to ./1xxx.raw_hb
*      0 lines copied to ./1xxx.raw_ss
*      0 lines copied to ./1xxx.raw_tor
*      0 lines copied to ./1xxx.raw
*      0 lines copied to ./1xxx.raw_mdl
*      0 remaining lines
Preparing for qconvr
 
* Converting <./1xxx.raw_noe> without mrfile to <./1xxx.noe>
* Conversion successful
count 1989 type diana
Aqua program directory: /u/jurgen/src/aqua3.2
AQ2X - Converting distance restraints
AQ2X - Project name is 1xxx_1
* Coordinate file type determined as PDB
 
*
* Processing coordinate file 1xxx_1.pdb into Aqua file
*
 * One or more atoms could not be found in the AtomLIB
 * Number of structures: 1
 * Number of residues:   173
 * Number of atoms:      2794
*
* Processing restraint file temp.all
*
 * Read 1989 distance restraints successfully!
 * One or more atoms could not be found in the AtomLIB
 * Distance restraints have been written
 
AQ2X - Log file: aq2x.log
 
== generating parameter file for xplor refinement
[1] 2298
started waterrefine.py