--------------------------------------------------------------------------
[[31095,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:

Module: OpenFabrics (openib)
  Host: kbf-bioinfo03

Another transport will be used instead, although this may result in
lower performance.

NOTE: You can disable this warning by setting the MCA parameter
btl_base_warn_component_unused to 0.
--------------------------------------------------------------------------
core.init: (0) Checking for fconfig files in pwd and ./rosetta/flags 
core.init: (0) Rosetta version: rosetta.source.release-215 r215 2019.12+release.46f270e 46f270eaa6df591e0db5e65cdd09b31ec37b7d41 https://www.rosettacommons.org 2019-03-23T16:00:28.850418
core.init: (0) command: /usr/local/rosetta-2019.12.60667/main/source/bin/rosetta_scripts.mpi.linuxgccrelease -s /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb -parser:protocol /data/user/valentina/flex_ddg_test/new_for_posting/ddG-backrub.xml -parser:script_vars chainstomove=B mutate_resfile_relpath=/data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/nataa_mutations.txt number_backrub_trials=10 max_minimization_iter=5 abs_score_convergence_thresh=200.0 backrub_trajectory_stride=5 -restore_talaris_behavior -in:file:fullatom -ignore_unrecognized_res -ignore_zero_occupancy false -ex1 -ex2
core.init: (0) 'RNG device' seed mode, using '/dev/urandom', seed=-79615460 seed_offset=0 real_seed=-79615460
core.init.random: (0) RandomGenerator:init: Normal mode, seed=-79615460 RG_type=mt19937
core.init: (0) Resolved executable path: /usr/local/rosetta-2019.12.60667/main/source/build/src/release/linux/4.15/64/x86/gcc/7/mpi/rosetta_scripts.mpi.linuxgccrelease
core.init: (0) Looking for database based on location of executable: /usr/local/rosetta-2019.12.60667/main/database/
protocols.jd2.PDBJobInputter: (0) Instantiate PDBJobInputter
protocols.jd2.PDBJobInputter: (0) PDBJobInputter::fill_jobs
protocols.jd2.PDBJobInputter: (0) pushed /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb nstruct index 1
protocols.evaluation.ChiWellRmsdEvaluatorCreator: (0) Evaluation Creator active ... 
protocols.jd2.PDBJobInputter: (0) PDBJobInputter::pose_from_job
protocols.jd2.PDBJobInputter: (0) filling pose from PDB /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb
core.chemical.GlobalResidueTypeSet: (0) Finished initializing fa_standard residue type set.  Created 544 residue types
core.chemical.GlobalResidueTypeSet: (0) Total time to initialize 0.571187 seconds.
core.import_pose.import_pose: (0) File '/data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb' automatically determined to be of type PDB
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 3 atoms at position 1 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLY:NtermProteinFull
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 3 atoms at position 2 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ALA
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 7 atoms at position 3 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  MET
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 4 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLY
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 11 atoms at position 5 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LYS
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 3 atoms at position 6 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  THR
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 7 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  PHE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 11 atoms at position 8 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LYS
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 9 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLN
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 10 atoms at position 10 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ARG
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 10 atoms at position 11 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ARG
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 3 atoms at position 12 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  THR
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 13 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  PHE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 14 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 15 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLN
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 10 atoms at position 16 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ARG
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 17 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  VAL
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 18 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 19 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ASP
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 20 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  VAL
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 10 atoms at position 21 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ARG
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 22 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LEU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 23 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ILE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 10 atoms at position 24 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ARG
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 25 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 26 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLN
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 27 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  HIS_D
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 28 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  PRO
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 3 atoms at position 29 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  THR
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 11 atoms at position 30 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LYS
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 31 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ILE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 32 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  PRO
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 33 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  VAL
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 34 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ILE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 35 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ILE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 36 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 10 atoms at position 37 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ARG
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 38 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  TYR
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 11 atoms at position 39 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LYS
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 40 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLY
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 41 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 11 atoms at position 42 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LYS
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 43 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLN
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 44 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LEU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 45 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  PRO
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 46 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  VAL
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 47 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LEU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 48 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ASP
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 11 atoms at position 49 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LYS
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 3 atoms at position 50 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  THR
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 11 atoms at position 51 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LYS
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 52 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  PHE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 53 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LEU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 54 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  VAL
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 55 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  PRO
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 56 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ASP
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 57 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  HIS_D
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 58 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  VAL
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 59 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ASN
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 7 atoms at position 60 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  MET
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 61 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  SER
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 62 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 63 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LEU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 64 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ILE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 11 atoms at position 65 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LYS
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 66 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ILE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 67 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ILE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 10 atoms at position 68 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ARG
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 10 atoms at position 69 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ARG
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 10 atoms at position 70 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ARG
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 71 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LEU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 72 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLN
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 73 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LEU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 74 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ASN
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 3 atoms at position 75 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ALA
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 76 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ASN
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 77 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLN
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 3 atoms at position 78 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ALA
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 79 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  PHE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 80 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  PHE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 81 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LEU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 82 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LEU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 83 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  VAL
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 84 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ASN
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 85 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLY
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 86 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  HIS_D
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 87 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  SER
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 7 atoms at position 88 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  MET
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 89 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  VAL
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 90 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  SER
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 91 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  VAL
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 92 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  SER
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 3 atoms at position 93 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  THR
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 94 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  PRO
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 95 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ILE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 96 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  SER
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 97 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 98 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  VAL
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 99 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  TYR
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 100 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 101 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  SER
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 102 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 11 atoms at position 103 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LYS
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 104 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ASP
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 105 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 106 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ASP
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 107 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLY
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 108 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  PHE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 109 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  LEU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 110 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  TYR
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 7 atoms at position 111 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  MET
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 112 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  VAL
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 113 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  TYR
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 3 atoms at position 114 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ALA
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 115 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  SER
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 116 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLN
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 117 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 3 atoms at position 118 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  THR
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 119 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  PHE:CtermProteinFull
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 5 atoms at position 120 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ASN:NtermProteinFull
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 121 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  SER:phosphorylated
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 122 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  SER:phosphorylated
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 123 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLY
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 124 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  SER:phosphorylated
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 125 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  SER:phosphorylated
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 126 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 127 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ASP
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 128 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  SER:phosphorylated
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 2 atoms at position 129 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  PHE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 6 atoms at position 130 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  VAL
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 131 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLU
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 8 atoms at position 132 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ILE
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 10 atoms at position 133 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ARG
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 7 atoms at position 134 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  MET
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 3 atoms at position 135 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  ALA
core.io.pose_from_sfr.PoseFromSFRBuilder: (0) [ WARNING ] discarding 4 atoms at position 136 in file /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb. Best match rsd_type:  GLU:CtermProteinFull
core.conformation.Conformation: (0) [ WARNING ] missing heavyatom:  OXT on residue PHE:CtermProteinFull 119
core.conformation.Conformation: (0) [ WARNING ] missing heavyatom:  OXT on residue GLU:CtermProteinFull 136
protocols.rosetta_scripts.RosettaScriptsParser: (0) dock_design_filename=/data/user/valentina/flex_ddg_test/new_for_posting/ddG-backrub.xml
protocols.rosetta_scripts.RosettaScriptsParser: (0) Variable substitution will occur with the following values: '%%abs_score_convergence_thresh%%'='200.0';  '%%backrub_trajectory_stride%%'='5';  '%%chainstomove%%'='B';  '%%max_minimization_iter%%'='5';  '%%mutate_resfile_relpath%%'='/data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/nataa_mutations.txt';  '%%number_backrub_trials%%'='10';  
protocols.rosetta_scripts.RosettaScriptsParser: (0) Substituted script:
<ROSETTASCRIPTS>
  <SCOREFXNS>
    <ScoreFunction name="fa_talaris2014" weights="talaris2014"/>
    <ScoreFunction name="fa_talaris2014_cst" weights="talaris2014">
      <Reweight scoretype="atom_pair_constraint" weight="1.0"/>
      <Set fa_max_dis="9.0"/>
    </ScoreFunction>
  </SCOREFXNS>

  <!-- ### Only required input file (other than PDB) - mutation resfile ### -->
  <!-- #### All residues must be set to be NATAA packable at top of resfile ### -->
  <TASKOPERATIONS>
    <ReadResfile name="res_mutate" filename="/data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/nataa_mutations.txt"/>
  </TASKOPERATIONS>

  <RESIDUE_SELECTORS>
    <Task name="resselector" fixed="0" packable="0" designable="1" task_operations="res_mutate"/>
    <Neighborhood name="bubble" selector="resselector" distance="8.0"/>
    <PrimarySequenceNeighborhood name="bubble_adjacent" selector="bubble" lower="1" upper="1"/>
    <StoredResidueSubset name="restore_neighbor_shell" subset_name="neighbor_shell"/>
    <Not name="everythingelse" selector="restore_neighbor_shell"/>
  </RESIDUE_SELECTORS>
  <TASKOPERATIONS>
    <OperateOnResidueSubset name="repackonly" selector="restore_neighbor_shell">
      <RestrictToRepackingRLT/>
    </OperateOnResidueSubset>
    <OperateOnResidueSubset name="norepack" selector="everythingelse">
      <PreventRepackingRLT/>
    </OperateOnResidueSubset>
    <UseMultiCoolAnnealer name="multicool" states="6"/>
    <ExtraChiCutoff name="extrachizero" extrachi_cutoff="0"/>
    <InitializeFromCommandline name="commandline_init"/>
    <RestrictToRepacking name="restrict_to_repacking"/>
  </TASKOPERATIONS>

  <FILTERS>
  </FILTERS>

  <MOVERS>
    <StoreResidueSubset name="neighbor_shell_storer" subset_name="neighbor_shell" residue_selector="bubble_adjacent" />

    <AddConstraintsToCurrentConformationMover name="addcst" use_distance_cst="1" coord_dev="0.5" min_seq_sep="0" max_distance="9" CA_only="1" bound_width="0.0" cst_weight="0.0"/>
    <ClearConstraintsMover name="clearcst"/>
    <MinMover name="minimize" scorefxn="fa_talaris2014_cst" chi="1" bb="1" type="lbfgs_armijo_nonmonotone" tolerance="0.000001" max_iter="5" abs_score_convergence_threshold="200.0"/>

    <PackRotamersMover name="repack" scorefxn="fa_talaris2014" task_operations="commandline_init,repackonly,norepack,multicool"/>
    <PackRotamersMover name="mutate" scorefxn="fa_talaris2014" task_operations="commandline_init,res_mutate,norepack,multicool"/>

    <ReportToDB name="dbreport" batch_description="interface_ddG" database_name="ddG.db3">
      <ScoreTypeFeatures/>
      <ScoreFunctionFeatures scorefxn="fa_talaris2014"/>
      <StructureScoresFeatures scorefxn="fa_talaris2014"/>
    </ReportToDB>

    <ReportToDB name="structreport" batch_description="interface_ddG_struct" database_name="struct.db3">
      <PoseConformationFeatures/>
      <PdbDataFeatures/>
      <JobDataFeatures/>
      <ResidueFeatures/>
      <PoseCommentsFeatures/>
      <ProteinResidueConformationFeatures/>
      <ResidueConformationFeatures/>
    </ReportToDB>

    <SavePoseMover name="save_wt_bound_pose" restore_pose="0" reference_name="wt_bound_pose"/>
    <SavePoseMover name="save_backrub_pose" restore_pose="0" reference_name="backrubpdb"/>
    <SavePoseMover name="restore_backrub_pose" restore_pose="1" reference_name="backrubpdb"/>

    <InterfaceDdGMover name="int_ddG_mover" wt_ref_savepose_mover="save_wt_bound_pose" chain_name="B" db_reporter="dbreport" scorefxn="fa_talaris2014"/>

    <ScoreMover name="apply_score" scorefxn="fa_talaris2014_cst" verbose="0"/>

    <!-- This ParsedProtocol allows the ddG calculation to take place multiple times along the backrub trajectory, if desired -->
    <ParsedProtocol name="finish_ddg_post_backrub">
      <Add mover_name="save_backrub_pose"/>
      <Add mover_name="structreport"/>

      <Add mover_name="repack"/>

      <Add mover_name="addcst"/>
      <Add mover_name="minimize"/>
      <Add mover_name="clearcst"/>

      <Add mover_name="save_wt_bound_pose"/>
      <Add mover_name="structreport"/>
      <Add mover_name="restore_backrub_pose"/>

      <Add mover_name="mutate"/>

      <Add mover_name="addcst"/>
      <Add mover_name="minimize"/>
      <Add mover_name="clearcst"/>
      <Add mover_name="structreport"/>

      <Add mover_name="int_ddG_mover"/>
    </ParsedProtocol>

    <BackrubProtocol name="backrub" mc_kt="1.2" ntrials="10" pivot_residue_selector="restore_neighbor_shell" task_operations="restrict_to_repacking,commandline_init,extrachizero" recover_low="0" trajectory_stride="5" trajectory_apply_mover="finish_ddg_post_backrub"/>

  </MOVERS>
  <APPLY_TO_POSE>
  </APPLY_TO_POSE>
  <PROTOCOLS>
    <Add mover_name="addcst"/>
    <Add mover_name="apply_score"/> <!-- Necessary to initialize neighbor graph -->
    <Add mover_name="neighbor_shell_storer"/>

    <Add mover_name="minimize"/>
    <Add mover_name="clearcst"/>

    <Add mover_name="backrub"/>
  </PROTOCOLS>
  <OUTPUT />
</ROSETTASCRIPTS>
protocols.rosetta_scripts.RosettaScriptsParser: (0) Generating XML Schema for rosetta_scripts...
protocols.rosetta_scripts.RosettaScriptsParser: (0) ...done
protocols.rosetta_scripts.RosettaScriptsParser: (0) Initializing schema validator...
protocols.rosetta_scripts.RosettaScriptsParser: (0) ...done
protocols.rosetta_scripts.RosettaScriptsParser: (0) Validating input script...
protocols.rosetta_scripts.RosettaScriptsParser: (0) ...done
protocols.rosetta_scripts.RosettaScriptsParser: (0) Parsed script:
<ROSETTASCRIPTS>
	<SCOREFXNS>
		<ScoreFunction name="fa_talaris2014" weights="talaris2014"/>
		<ScoreFunction name="fa_talaris2014_cst" weights="talaris2014">
			<Reweight scoretype="atom_pair_constraint" weight="1.0"/>
			<Set fa_max_dis="9.0"/>
		</ScoreFunction>
	</SCOREFXNS>
	<TASKOPERATIONS>
		<ReadResfile filename="/data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/nataa_mutations.txt" name="res_mutate"/>
	</TASKOPERATIONS>
	<RESIDUE_SELECTORS>
		<Task designable="1" fixed="0" name="resselector" packable="0" task_operations="res_mutate"/>
		<Neighborhood distance="8.0" name="bubble" selector="resselector"/>
		<PrimarySequenceNeighborhood lower="1" name="bubble_adjacent" selector="bubble" upper="1"/>
		<StoredResidueSubset name="restore_neighbor_shell" subset_name="neighbor_shell"/>
		<Not name="everythingelse" selector="restore_neighbor_shell"/>
	</RESIDUE_SELECTORS>
	<TASKOPERATIONS>
		<OperateOnResidueSubset name="repackonly" selector="restore_neighbor_shell">
			<RestrictToRepackingRLT/>
		</OperateOnResidueSubset>
		<OperateOnResidueSubset name="norepack" selector="everythingelse">
			<PreventRepackingRLT/>
		</OperateOnResidueSubset>
		<UseMultiCoolAnnealer name="multicool" states="6"/>
		<ExtraChiCutoff extrachi_cutoff="0" name="extrachizero"/>
		<InitializeFromCommandline name="commandline_init"/>
		<RestrictToRepacking name="restrict_to_repacking"/>
	</TASKOPERATIONS>
	<FILTERS/>
	<MOVERS>
		<StoreResidueSubset name="neighbor_shell_storer" residue_selector="bubble_adjacent" subset_name="neighbor_shell"/>
		<AddConstraintsToCurrentConformationMover CA_only="1" bound_width="0.0" coord_dev="0.5" cst_weight="0.0" max_distance="9" min_seq_sep="0" name="addcst" use_distance_cst="1"/>
		<ClearConstraintsMover name="clearcst"/>
		<MinMover abs_score_convergence_threshold="200.0" bb="1" chi="1" max_iter="5" name="minimize" scorefxn="fa_talaris2014_cst" tolerance="0.000001" type="lbfgs_armijo_nonmonotone"/>
		<PackRotamersMover name="repack" scorefxn="fa_talaris2014" task_operations="commandline_init,repackonly,norepack,multicool"/>
		<PackRotamersMover name="mutate" scorefxn="fa_talaris2014" task_operations="commandline_init,res_mutate,norepack,multicool"/>
		<ReportToDB batch_description="interface_ddG" database_name="ddG.db3" name="dbreport">
			<ScoreTypeFeatures/>
			<ScoreFunctionFeatures scorefxn="fa_talaris2014"/>
			<StructureScoresFeatures scorefxn="fa_talaris2014"/>
		</ReportToDB>
		<ReportToDB batch_description="interface_ddG_struct" database_name="struct.db3" name="structreport">
			<PoseConformationFeatures/>
			<PdbDataFeatures/>
			<JobDataFeatures/>
			<ResidueFeatures/>
			<PoseCommentsFeatures/>
			<ProteinResidueConformationFeatures/>
			<ResidueConformationFeatures/>
		</ReportToDB>
		<SavePoseMover name="save_wt_bound_pose" reference_name="wt_bound_pose" restore_pose="0"/>
		<SavePoseMover name="save_backrub_pose" reference_name="backrubpdb" restore_pose="0"/>
		<SavePoseMover name="restore_backrub_pose" reference_name="backrubpdb" restore_pose="1"/>
		<InterfaceDdGMover chain_name="B" db_reporter="dbreport" name="int_ddG_mover" scorefxn="fa_talaris2014" wt_ref_savepose_mover="save_wt_bound_pose"/>
		<ScoreMover name="apply_score" scorefxn="fa_talaris2014_cst" verbose="0"/>
		<ParsedProtocol name="finish_ddg_post_backrub">
			<Add mover_name="save_backrub_pose"/>
			<Add mover_name="structreport"/>
			<Add mover_name="repack"/>
			<Add mover_name="addcst"/>
			<Add mover_name="minimize"/>
			<Add mover_name="clearcst"/>
			<Add mover_name="save_wt_bound_pose"/>
			<Add mover_name="structreport"/>
			<Add mover_name="restore_backrub_pose"/>
			<Add mover_name="mutate"/>
			<Add mover_name="addcst"/>
			<Add mover_name="minimize"/>
			<Add mover_name="clearcst"/>
			<Add mover_name="structreport"/>
			<Add mover_name="int_ddG_mover"/>
		</ParsedProtocol>
		<BackrubProtocol mc_kt="1.2" name="backrub" ntrials="10" pivot_residue_selector="restore_neighbor_shell" recover_low="0" task_operations="restrict_to_repacking,commandline_init,extrachizero" trajectory_apply_mover="finish_ddg_post_backrub" trajectory_stride="5"/>
	</MOVERS>
	<APPLY_TO_POSE/>
	<PROTOCOLS>
		<Add mover_name="addcst"/>
		<Add mover_name="apply_score"/>
		<Add mover_name="neighbor_shell_storer"/>
		<Add mover_name="minimize"/>
		<Add mover_name="clearcst"/>
		<Add mover_name="backrub"/>
	</PROTOCOLS>
	<OUTPUT/>
</ROSETTASCRIPTS>
core.scoring.ScoreFunctionFactory: (0) SCOREFUNCTION: talaris2014.wts
core.scoring.etable: (0) Starting energy table calculation
core.scoring.etable: (0) smooth_etable: changing atr/rep split to bottom of energy well
core.scoring.etable: (0) smooth_etable: spline smoothing lj etables (maxdis = 6)
core.scoring.etable: (0) smooth_etable: spline smoothing solvation etables (max_dis = 6)
core.scoring.etable: (0) Finished calculating energy tables.
basic.io.database: (0) Database file opened: scoring/score_functions/hbonds/sp2_elec_params/HBPoly1D.csv
basic.io.database: (0) Database file opened: scoring/score_functions/hbonds/sp2_elec_params/HBFadeIntervals.csv
basic.io.database: (0) Database file opened: scoring/score_functions/hbonds/sp2_elec_params/HBEval.csv
basic.io.database: (0) Database file opened: scoring/score_functions/rama/Rama_smooth_dyn.dat_ss_6.4
basic.io.database: (0) Database file opened: scoring/score_functions/P_AA_pp/P_AA
basic.io.database: (0) Database file opened: scoring/score_functions/P_AA_pp/P_AA_n
basic.io.database: (0) Database file opened: scoring/score_functions/P_AA_pp/P_AA_pp
core.scoring.etable: (0) Using alternate parameters: LJ_RADIUS_SOFT in Etable construction.
core.scoring.etable: (0) Starting energy table calculation
core.scoring.etable: (0) smooth_etable: changing atr/rep split to bottom of energy well
core.scoring.etable: (0) smooth_etable: spline smoothing lj etables (maxdis = 6)
core.scoring.etable: (0) smooth_etable: spline smoothing solvation etables (max_dis = 6)
core.scoring.etable: (0) Finished calculating energy tables.
basic.io.database: (0) Database file opened: scoring/score_functions/PairEPotential/pdb_pair_stats_fine
basic.io.database: (0) Database file opened: scoring/score_functions/InterchainPotential/interchain_env_log.txt
basic.io.database: (0) Database file opened: scoring/score_functions/InterchainPotential/interchain_pair_log.txt
basic.io.database: (0) Database file opened: scoring/score_functions/EnvPairPotential/env_log.txt
basic.io.database: (0) Database file opened: scoring/score_functions/EnvPairPotential/cbeta_den.txt
basic.io.database: (0) Database file opened: scoring/score_functions/EnvPairPotential/pair_log.txt
basic.io.database: (0) Database file opened: scoring/score_functions/EnvPairPotential/cenpack_log.txt
protocols.jd2.parser.ScoreFunctionLoader: (0) defined score function "fa_talaris2014" with weights "talaris2014"
protocols.jd2.parser.ScoreFunctionLoader: (0) defined score function "fa_talaris2014_cst" with weights "talaris2014"
protocols.jd2.parser.ScoreFunctionLoader: (0)  setting fa_talaris2014_cst weight atom_pair_constraint to 1
core.scoring.etable: (0) Starting energy table calculation
core.scoring.etable: (0) smooth_etable: changing atr/rep split to bottom of energy well
core.scoring.etable: (0) smooth_etable: spline smoothing lj etables (maxdis = 9)
core.scoring.etable: (0) smooth_etable: spline smoothing solvation etables (max_dis = 9)
core.scoring.etable: (0) Finished calculating energy tables.
protocols.jd2.parser.TaskOperationLoader: (0) Defined TaskOperation named "res_mutate" of type ReadResfile
protocols.residue_selectors.TaskSelector: (0) Adding task operation res_mutate
core.select.residue_selector.PrimarySequenceNeighborhoodSelector: (0) Using residue selector bubble
protocols.jd2.parser.TaskOperationLoader: (0) Defined TaskOperation named "repackonly" of type OperateOnResidueSubset
protocols.jd2.parser.TaskOperationLoader: (0) Defined TaskOperation named "norepack" of type OperateOnResidueSubset
protocols.jd2.parser.TaskOperationLoader: (0) Defined TaskOperation named "multicool" of type UseMultiCoolAnnealer
protocols.jd2.parser.TaskOperationLoader: (0) Defined TaskOperation named "extrachizero" of type ExtraChiCutoff
protocols.jd2.parser.TaskOperationLoader: (0) Defined TaskOperation named "commandline_init" of type InitializeFromCommandline
protocols.jd2.parser.TaskOperationLoader: (0) Defined TaskOperation named "restrict_to_repacking" of type RestrictToRepacking
core.select.residue_selector.util: (0) Found residue selector bubble_adjacent
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "neighbor_shell_storer" of type StoreResidueSubset
core.select.residue_selector.util: (0) [ WARNING ] Selector name is empty!
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "addcst" of type AddConstraintsToCurrentConformationMover
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "clearcst" of type ClearConstraintsMover
protocols.minimization_packing.MinMover: (0) Options chi, bb: 1, 1 omega: 1
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "minimize" of type MinMover
core.pack.task.xml_util: (0) Object repack reading the following task_operations: Adding the following task operations
commandline_init repackonly norepack multicool 
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "repack" of type PackRotamersMover
core.pack.task.xml_util: (0) Object mutate reading the following task_operations: Adding the following task operations
commandline_init res_mutate norepack multicool 
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "mutate" of type PackRotamersMover
protocols.RosettaScripts.util: (0) Invoking basic::database::parse_database_connection
core.scoring.ScoreFunctionFactory: (0) SCOREFUNCTION: talaris2014.wts
core.scoring.ScoreFunctionFactory: (0) SCOREFUNCTION: talaris2014.wts
core.scoring.ScoreFunctionFactory: (0) SCOREFUNCTION: talaris2014.wts
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "dbreport" of type ReportToDB
protocols.RosettaScripts.util: (0) Invoking basic::database::parse_database_connection
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "structreport" of type ReportToDB
core.pose.ref_pose: (0) Loading PDB: wt_bound_pose
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "save_wt_bound_pose" of type SavePoseMover
core.pose.ref_pose: (0) Loading PDB: backrubpdb
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "save_backrub_pose" of type SavePoseMover
core.pose.ref_pose: (0) Loading PDB: backrubpdb
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "restore_backrub_pose" of type SavePoseMover
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "int_ddG_mover" of type InterfaceDdGMover
core.scoring.ScoreFunctionFactory: (0) SCOREFUNCTION: talaris2014.wts
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "apply_score" of type ScoreMover
protocols.rosetta_scripts.ParsedProtocol: (0) ParsedProtocol mover with the following movers and filters
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "save_backrub_pose" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "structreport" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "repack" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "addcst" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "minimize" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "clearcst" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "save_wt_bound_pose" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "structreport" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "restore_backrub_pose" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "mutate" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "addcst" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "minimize" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "clearcst" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "structreport" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "int_ddG_mover" with filter "true_filter"
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "finish_ddg_post_backrub" of type ParsedProtocol
core.mm.MMBondAngleLibrary: (0) MM bond angle sets added fully assigned: 603; wildcard: 0 and 1 virtual parameter.
core.pack.dunbrack.RotamerLibrary: (0) Using Dunbrack library binary file '/usr/local/rosetta-2019.12.60667/main/database/rotamer/ExtendedOpt1-5/Dunbrack10.lib.bin'.
core.pack.dunbrack.RotamerLibrary: (0) Dunbrack 2010 library took 0.275092 seconds to load from binary
core.pack.task.xml_util: (0) Object backrub reading the following task_operations: Adding the following task operations
restrict_to_repacking commandline_init extrachizero 
core.select.residue_selector.util: (0) Found residue selector restore_neighbor_shell
protocols.rosetta_scripts.RosettaScriptsParser: (0) Defined mover named "backrub" of type BackrubProtocol
protocols.rosetta_scripts.ParsedProtocol: (0) ParsedProtocol mover with the following movers and filters
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "addcst" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "apply_score" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "neighbor_shell_storer" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "minimize" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "clearcst" with filter "true_filter"
protocols.rosetta_scripts.ParsedProtocol: (0) added mover "backrub" with filter "true_filter"
protocols.jd2.PDBJobInputter: (0) PDBJobInputter::pose_from_job
protocols.jd2.PDBJobInputter: (0) filling pose from saved copy /data/user/valentina/flex_ddg_test/new_for_posting/inputs/pS170S/2lue_model0.pdb
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER AddConstraintsToCurrentConformationMover - addcst=======================
protocols.constraint_movers.AddConstraintsToCurrentConformationMover: (0) Using harmonic function
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER ScoreMover - apply_score=======================
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER StoreResidueSubset - neighbor_shell_storer=======================
core.select.residue_selector.PrimarySequenceNeighborhoodSelector: (0) ]
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER MinMover - minimize=======================
core.optimization.Minimizer: (0) [ WARNING ] LBFGS MAX CYCLES 5 EXCEEDED, BUT FUNC NOT CONVERGED!
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER ClearConstraintsMover - clearcst=======================
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER BackrubProtocol - backrub=======================
core.scoring.ScoreFunctionFactory: (0) SCOREFUNCTION: talaris2014.wts
basic.io.database: (0) Database file opened: sampling/branch_angle/branch_angle_1.txt
basic.io.database: (0) Database file opened: sampling/branch_angle/branch_angle_2.txt
protocols.backrub.BackrubMover: (0) Segment lengths: 3-34 atoms
protocols.backrub.BackrubMover: (0) Main chain pivot atoms: CA
protocols.backrub.BackrubMover: (0) Adding backrub segments for residues 120-124
protocols.backrub.BackrubMover: (0) Total Segments Added: 10
protocols.backrub.BackrubProtocol: (0) Score After PDB Load:
protocols.backrub.BackrubProtocol: (0) 
------------------------------------------------------------
 Scores                       Weight   Raw Score Wghtd.Score
------------------------------------------------------------
 fa_atr                       1.000    -573.024    -573.024
 fa_rep                       0.550     140.552      77.303
 fa_sol                       0.938     340.832     319.530
 fa_intra_rep                 0.005     254.124       1.271
 mm_bend                      1.000     145.861     145.861
 fa_elec                      0.875     -40.120     -35.105
 pro_close                    1.250       7.267       9.084
 hbond_sr_bb                  1.170     -22.892     -26.784
 hbond_lr_bb                  1.170     -14.323     -16.758
 hbond_bb_sc                  1.170      -3.439      -4.024
 hbond_sc                     1.100      -1.035      -1.138
 dslf_fa13                    1.250       0.000       0.000
 rama                         0.250      -8.102      -2.026
 omega                        0.625       1.385       0.866
 fa_dun                       0.700     847.493     593.245
 p_aa_pp                      0.400     -14.017      -5.607
 yhh_planarity                0.625       0.590       0.369
 ref                          1.000     -16.322     -16.322
---------------------------------------------------
 Total weighted score:                      466.742
core.pack.task: (0) Packer task: initialize from command line() 
core.pack.task.operation.TaskOperations: (0) Enabling extrachi cutoff at all positions
protocols.backrub.BackrubProtocol: (0) Score After Branch Angle Optimization/Side Chain Idealization:
protocols.backrub.BackrubProtocol: (0) 
------------------------------------------------------------
 Scores                       Weight   Raw Score Wghtd.Score
------------------------------------------------------------
 fa_atr                       1.000    -574.274    -574.274
 fa_rep                       0.550     185.362     101.949
 fa_sol                       0.938     342.267     320.876
 fa_intra_rep                 0.005     378.573       1.893
 mm_bend                      1.000     142.499     142.499
 fa_elec                      0.875     -39.288     -34.377
 pro_close                    1.250       7.267       9.084
 hbond_sr_bb                  1.170     -22.892     -26.784
 hbond_lr_bb                  1.170     -14.323     -16.758
 hbond_bb_sc                  1.170      -3.216      -3.763
 hbond_sc                     1.100      -0.757      -0.832
 dslf_fa13                    1.250       0.000       0.000
 rama                         0.250      -8.102      -2.026
 omega                        0.625       1.385       0.866
 fa_dun                       0.700     847.493     593.245
 p_aa_pp                      0.400     -14.017      -5.607
 yhh_planarity                0.625       0.590       0.369
 ref                          1.000     -16.322     -16.322
---------------------------------------------------
 Total weighted score:                      490.039
core.pack.task: (0) Packer task: initialize from command line() 
core.pack.task.operation.TaskOperations: (0) Enabling extrachi cutoff at all positions
protocols.backrub.BackrubProtocol: (0) Running 10 trials...
protocols.backrub.BackrubProtocol: (0) Applying mover 'ParsedProtocol' on step 5
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER SavePoseMover - save_backrub_pose=======================
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER ReportToDB - structreport=======================
protocols.features.ReportToDB: (0) Reporting features for 136 of the 136 total residues in the pose 2lue_model0_0001 for batch 'structreport'.
protocols.features.util: (0) Requesting data on 'structreport' from the DATABASE_PROTOCOL_AND_BATCH_ID_TAG message listener on head node.
protocols.features.util: (0) Received protocol_id='0' and batch_id='0'
protocols.features.ProtocolFeatures: (0) No protocol ID, generating one automagically
protocols.features.BatchFeatures: (0) No batch ID, generating one automagically
protocols.features.util: (0) protocol_id '1' and batch_id '1', for batch 'structreport' have been written to the database. Now sending info back to head node.
basic.mpi.DbMoverMessageListener: (0) Received this message from slave: 1 structreport 1
basic.mpi.DbMoverMessageListener: (0) Setting batch id identifier to: 'structreport'
protocols.features.util: (0) Done with protocol and batch id generation.
protocols.features.ReportToDB: (0) Reporting PoseConformationFeatures
protocols.features.ReportToDB: (0) Reporting PdbDataFeatures
protocols.features.ReportToDB: (0) Reporting JobDataFeatures
protocols.features.ReportToDB: (0) Reporting ResidueFeatures
protocols.features.ReportToDB: (0) Reporting PoseCommentsFeatures
protocols.features.ReportToDB: (0) Reporting ProteinResidueConformationFeatures
protocols.features.ReportToDB: (0) Reporting ResidueConformationFeatures
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER PackRotamersMover - repack=======================
core.pack.task: (0) Packer task: initialize from command line() 
core.pack.pack_rotamers: (0) built 54 rotamers at 5 positions.
core.pack.interaction_graph.interaction_graph_factory: (0) Instantiating DensePDInteractionGraph
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER AddConstraintsToCurrentConformationMover - addcst=======================
protocols.constraint_movers.AddConstraintsToCurrentConformationMover: (0) Using harmonic function
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER MinMover - minimize=======================
core.optimization.Minimizer: (0) [ WARNING ] LBFGS MAX CYCLES 5 EXCEEDED, BUT FUNC NOT CONVERGED!
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER ClearConstraintsMover - clearcst=======================
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER SavePoseMover - save_wt_bound_pose=======================
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER ReportToDB - structreport=======================
protocols.features.ReportToDB: (0) Reporting features for 136 of the 136 total residues in the pose 2lue_model0_0001 for batch 'structreport'.
protocols.features.util: (0) Requesting data on 'structreport' from the DATABASE_PROTOCOL_AND_BATCH_ID_TAG message listener on head node.
protocols.features.util: (0) Received protocol_id='1' and batch_id='1'
protocols.features.util: (0) Done with protocol and batch id generation.
protocols.features.ReportToDB: (0) Reporting PoseConformationFeatures
protocols.features.ReportToDB: (0) Reporting PdbDataFeatures
protocols.features.ReportToDB: (0) Reporting JobDataFeatures
protocols.features.ReportToDB: (0) Reporting ResidueFeatures
protocols.features.ReportToDB: (0) Reporting PoseCommentsFeatures
protocols.features.ReportToDB: (0) Reporting ProteinResidueConformationFeatures
protocols.features.ReportToDB: (0) Reporting ResidueConformationFeatures
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER SavePoseMover - restore_backrub_pose=======================
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER PackRotamersMover - mutate=======================
core.pack.task: (0) Packer task: initialize from command line() 
core.pack.pack_rotamers: (0) built 54 rotamers at 5 positions.
core.pack.interaction_graph.interaction_graph_factory: (0) Instantiating PDInteractionGraph
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER AddConstraintsToCurrentConformationMover - addcst=======================
protocols.constraint_movers.AddConstraintsToCurrentConformationMover: (0) Using harmonic function
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER MinMover - minimize=======================
core.optimization.Minimizer: (0) [ WARNING ] LBFGS MAX CYCLES 5 EXCEEDED, BUT FUNC NOT CONVERGED!
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER ClearConstraintsMover - clearcst=======================
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER ReportToDB - structreport=======================
protocols.features.ReportToDB: (0) Reporting features for 136 of the 136 total residues in the pose 2lue_model0_0001 for batch 'structreport'.
protocols.features.util: (0) Requesting data on 'structreport' from the DATABASE_PROTOCOL_AND_BATCH_ID_TAG message listener on head node.
protocols.features.util: (0) Received protocol_id='1' and batch_id='1'
protocols.features.util: (0) Done with protocol and batch id generation.
protocols.features.ReportToDB: (0) Reporting PoseConformationFeatures
protocols.features.ReportToDB: (0) Reporting PdbDataFeatures
protocols.features.ReportToDB: (0) Reporting JobDataFeatures
protocols.features.ReportToDB: (0) Reporting ResidueFeatures
protocols.features.ReportToDB: (0) Reporting PoseCommentsFeatures
protocols.features.ReportToDB: (0) Reporting ProteinResidueConformationFeatures
protocols.features.ReportToDB: (0) Reporting ResidueConformationFeatures
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER InterfaceDdGMover - int_ddG_mover=======================
protocols.features.InterfaceDdGMover: (0) Translating/unbinding chain ID(s): 2 
protocols.moves.RigidBodyMover: (0) Translate: Jump (before): RT 0.48249 0.83827 0.253982 -0.874547 0.444925 0.192897 0.0486971 -0.31519 0.947778 -5.31543 -16.3918 5.47554  
protocols.moves.RigidBodyMover: (0) Translate: Jump (after):  RT 0.48249 0.83827 0.253982 -0.874547 0.444925 0.192897 0.0486971 -0.31519 0.947778 835.77 337.371 -403.704  
protocols.features.InterfaceDdGMover: (0) Translating/unbinding chain ID(s): 2 
protocols.moves.RigidBodyMover: (0) Translate: Jump (before): RT 0.48249 0.83827 0.253982 -0.874547 0.444925 0.192897 0.0486971 -0.31519 0.947778 -5.31543 -16.3918 5.47554  
protocols.moves.RigidBodyMover: (0) Translate: Jump (after):  RT 0.48249 0.83827 0.253982 -0.874547 0.444925 0.192897 0.0486971 -0.31519 0.947778 835.77 337.371 -403.704  
protocols.features.InterfaceDdGMover: (0) interface binding energy ddG score: 0
protocols.features.ReportToDB: (0) Reporting features for 136 of the 136 total residues in the pose 2lue_model0_0001 for batch 'bound_wt_dbreport'.
protocols.features.util: (0) Requesting data on 'bound_wt_dbreport' from the DATABASE_PROTOCOL_AND_BATCH_ID_TAG message listener on head node.
protocols.features.util: (0) Received protocol_id='1' and batch_id='0'
protocols.features.BatchFeatures: (0) No batch ID, generating one automagically
protocols.features.util: (0) protocol_id '1' and batch_id '1', for batch 'bound_wt_dbreport' have been written to the database. Now sending info back to head node.
basic.mpi.DbMoverMessageListener: (0) Received this message from slave: 1 bound_wt_dbreport 1
basic.mpi.DbMoverMessageListener: (0) Setting batch id identifier to: 'bound_wt_dbreport'
protocols.features.util: (0) Done with protocol and batch id generation.
protocols.features.ReportToDB: (0) Reporting ScoreTypeFeatures
protocols.features.ReportToDB: (0) Reporting ScoreFunctionFeatures
protocols.features.ReportToDB: (0) Reporting StructureScoresFeatures
protocols.features.ReportToDB: (0) Reporting features for 136 of the 136 total residues in the pose 2lue_model0_0001 for batch 'unbound_wt_dbreport'.
protocols.features.util: (0) Requesting data on 'unbound_wt_dbreport' from the DATABASE_PROTOCOL_AND_BATCH_ID_TAG message listener on head node.
protocols.features.util: (0) Received protocol_id='1' and batch_id='0'
protocols.features.BatchFeatures: (0) No batch ID, generating one automagically
protocols.features.util: (0) protocol_id '1' and batch_id '2', for batch 'unbound_wt_dbreport' have been written to the database. Now sending info back to head node.
basic.mpi.DbMoverMessageListener: (0) Received this message from slave: 1 unbound_wt_dbreport 2
basic.mpi.DbMoverMessageListener: (0) Setting batch id identifier to: 'unbound_wt_dbreport'
protocols.features.util: (0) Done with protocol and batch id generation.
protocols.features.ReportToDB: (0) Reporting ScoreTypeFeatures
protocols.features.ReportToDB: (0) Reporting ScoreFunctionFeatures
protocols.features.ReportToDB: (0) Reporting StructureScoresFeatures
protocols.features.ReportToDB: (0) Reporting features for 136 of the 136 total residues in the pose 2lue_model0_0001 for batch 'bound_mut_dbreport'.
protocols.features.util: (0) Requesting data on 'bound_mut_dbreport' from the DATABASE_PROTOCOL_AND_BATCH_ID_TAG message listener on head node.
protocols.features.util: (0) Received protocol_id='1' and batch_id='0'
protocols.features.BatchFeatures: (0) No batch ID, generating one automagically
protocols.features.util: (0) protocol_id '1' and batch_id '3', for batch 'bound_mut_dbreport' have been written to the database. Now sending info back to head node.
basic.mpi.DbMoverMessageListener: (0) Received this message from slave: 1 bound_mut_dbreport 3
basic.mpi.DbMoverMessageListener: (0) Setting batch id identifier to: 'bound_mut_dbreport'
protocols.features.util: (0) Done with protocol and batch id generation.
protocols.features.ReportToDB: (0) Reporting ScoreTypeFeatures
protocols.features.ReportToDB: (0) Reporting ScoreFunctionFeatures
protocols.features.ReportToDB: (0) Reporting StructureScoresFeatures
protocols.features.ReportToDB: (0) Reporting features for 136 of the 136 total residues in the pose 2lue_model0_0001 for batch 'unbound_mut_dbreport'.
protocols.features.util: (0) Requesting data on 'unbound_mut_dbreport' from the DATABASE_PROTOCOL_AND_BATCH_ID_TAG message listener on head node.
protocols.features.util: (0) Received protocol_id='1' and batch_id='0'
protocols.features.BatchFeatures: (0) No batch ID, generating one automagically
protocols.features.util: (0) protocol_id '1' and batch_id '4', for batch 'unbound_mut_dbreport' have been written to the database. Now sending info back to head node.
basic.mpi.DbMoverMessageListener: (0) Received this message from slave: 1 unbound_mut_dbreport 4
basic.mpi.DbMoverMessageListener: (0) Setting batch id identifier to: 'unbound_mut_dbreport'
protocols.features.util: (0) Done with protocol and batch id generation.
protocols.features.ReportToDB: (0) Reporting ScoreTypeFeatures
protocols.features.ReportToDB: (0) Reporting ScoreFunctionFeatures
protocols.features.ReportToDB: (0) Reporting StructureScoresFeatures
protocols.rosetta_scripts.ParsedProtocol: (0) setting status to success
protocols.backrub.BackrubProtocol: (0) Applying mover 'ParsedProtocol' on step 10
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER SavePoseMover - save_backrub_pose=======================
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER ReportToDB - structreport=======================
protocols.features.ReportToDB: (0) Reporting features for 136 of the 136 total residues in the pose 2lue_model0_0001 for batch 'structreport'.
protocols.features.ProtocolFeatures: (0) Checking for existing protocol entry with given id
protocols.features.BatchFeatures: (0) Checking for existing batches entry with given id
protocols.features.ReportToDB: (0) Reporting PoseConformationFeatures
protocols.features.ReportToDB: (0) Reporting PdbDataFeatures
protocols.features.ReportToDB: (0) Reporting JobDataFeatures
protocols.features.ReportToDB: (0) Reporting ResidueFeatures
protocols.features.ReportToDB: (0) Reporting PoseCommentsFeatures
protocols.features.ReportToDB: (0) Reporting ProteinResidueConformationFeatures
protocols.features.ReportToDB: (0) Reporting ResidueConformationFeatures
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER PackRotamersMover - repack=======================
core.pack.task: (0) Packer task: initialize from command line() 
core.pack.pack_rotamers: (0) built 49 rotamers at 5 positions.
core.pack.interaction_graph.interaction_graph_factory: (0) Instantiating DensePDInteractionGraph
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER AddConstraintsToCurrentConformationMover - addcst=======================
protocols.constraint_movers.AddConstraintsToCurrentConformationMover: (0) Using harmonic function
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER MinMover - minimize=======================
core.optimization.Minimizer: (0) [ WARNING ] LBFGS MAX CYCLES 5 EXCEEDED, BUT FUNC NOT CONVERGED!
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER ClearConstraintsMover - clearcst=======================
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER SavePoseMover - save_wt_bound_pose=======================
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER ReportToDB - structreport=======================
protocols.features.ReportToDB: (0) Reporting features for 136 of the 136 total residues in the pose 2lue_model0_0001 for batch 'structreport'.
protocols.features.ProtocolFeatures: (0) Checking for existing protocol entry with given id
protocols.features.BatchFeatures: (0) Checking for existing batches entry with given id
protocols.features.ReportToDB: (0) Reporting PoseConformationFeatures
protocols.features.ReportToDB: (0) Reporting PdbDataFeatures
protocols.features.ReportToDB: (0) Reporting JobDataFeatures
protocols.features.ReportToDB: (0) Reporting ResidueFeatures
protocols.features.ReportToDB: (0) Reporting PoseCommentsFeatures
protocols.features.ReportToDB: (0) Reporting ProteinResidueConformationFeatures
protocols.features.ReportToDB: (0) Reporting ResidueConformationFeatures
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER SavePoseMover - restore_backrub_pose=======================
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER PackRotamersMover - mutate=======================
core.pack.task: (0) Packer task: initialize from command line() 
core.pack.pack_rotamers: (0) built 49 rotamers at 5 positions.
core.pack.interaction_graph.interaction_graph_factory: (0) Instantiating PDInteractionGraph
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER AddConstraintsToCurrentConformationMover - addcst=======================
protocols.constraint_movers.AddConstraintsToCurrentConformationMover: (0) Using harmonic function
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER MinMover - minimize=======================
core.optimization.Minimizer: (0) [ WARNING ] LBFGS MAX CYCLES 5 EXCEEDED, BUT FUNC NOT CONVERGED!
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER ClearConstraintsMover - clearcst=======================
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER ReportToDB - structreport=======================
protocols.features.ReportToDB: (0) Reporting features for 136 of the 136 total residues in the pose 2lue_model0_0001 for batch 'structreport'.
protocols.features.ProtocolFeatures: (0) Checking for existing protocol entry with given id
protocols.features.BatchFeatures: (0) Checking for existing batches entry with given id
protocols.features.ReportToDB: (0) Reporting PoseConformationFeatures
protocols.features.ReportToDB: (0) Reporting PdbDataFeatures
protocols.features.ReportToDB: (0) Reporting JobDataFeatures
protocols.features.ReportToDB: (0) Reporting ResidueFeatures
protocols.features.ReportToDB: (0) Reporting PoseCommentsFeatures
protocols.features.ReportToDB: (0) Reporting ProteinResidueConformationFeatures
protocols.features.ReportToDB: (0) Reporting ResidueConformationFeatures
protocols.rosetta_scripts.ParsedProtocol: (0) =======================BEGIN MOVER InterfaceDdGMover - int_ddG_mover=======================
protocols.features.InterfaceDdGMover: (0) Translating/unbinding chain ID(s): 2 
protocols.moves.RigidBodyMover: (0) Translate: Jump (before): RT 0.48249 0.83827 0.253982 -0.874547 0.444925 0.192897 0.0486971 -0.31519 0.947778 -5.31543 -16.3918 5.47554  
protocols.moves.RigidBodyMover: (0) Translate: Jump (after):  RT 0.48249 0.83827 0.253982 -0.874547 0.444925 0.192897 0.0486971 -0.31519 0.947778 835.77 337.371 -403.704  
protocols.features.InterfaceDdGMover: (0) Translating/unbinding chain ID(s): 2 
protocols.moves.RigidBodyMover: (0) Translate: Jump (before): RT 0.48249 0.83827 0.253982 -0.874547 0.444925 0.192897 0.0486971 -0.31519 0.947778 -5.31543 -16.3918 5.47554  
protocols.moves.RigidBodyMover: (0) Translate: Jump (after):  RT 0.48249 0.83827 0.253982 -0.874547 0.444925 0.192897 0.0486971 -0.31519 0.947778 835.77 337.371 -403.704  
protocols.features.InterfaceDdGMover: (0) interface binding energy ddG score: 0
protocols.features.ReportToDB: (0) Reporting features for 136 of the 136 total residues in the pose 2lue_model0_0001 for batch 'bound_wt_dbreport'.
protocols.features.ProtocolFeatures: (0) Checking for existing protocol entry with given id
protocols.features.ProtocolFeatures: (0) Writing to protocols table with given protocol id: 1
protocols.features.BatchFeatures: (0) Checking for existing batches entry with given id
protocols.features.ReportToDB: (0) Reporting ScoreTypeFeatures
protocols.features.ReportToDB: (0) Reporting ScoreFunctionFeatures
protocols.features.ReportToDB: (0) Reporting StructureScoresFeatures
protocols.features.ReportToDB: (0) Reporting features for 136 of the 136 total residues in the pose 2lue_model0_0001 for batch 'unbound_wt_dbreport'.
protocols.features.ProtocolFeatures: (0) Checking for existing protocol entry with given id
protocols.features.BatchFeatures: (0) Checking for existing batches entry with given id
protocols.features.ReportToDB: (0) Reporting ScoreTypeFeatures
protocols.features.ReportToDB: (0) Reporting ScoreFunctionFeatures
protocols.features.ReportToDB: (0) Reporting StructureScoresFeatures
protocols.features.ReportToDB: (0) Reporting features for 136 of the 136 total residues in the pose 2lue_model0_0001 for batch 'bound_mut_dbreport'.
protocols.features.ProtocolFeatures: (0) Checking for existing protocol entry with given id
protocols.features.BatchFeatures: (0) Checking for existing batches entry with given id
protocols.features.ReportToDB: (0) Reporting ScoreTypeFeatures
protocols.features.ReportToDB: (0) Reporting ScoreFunctionFeatures
protocols.features.ReportToDB: (0) Reporting StructureScoresFeatures
protocols.features.ReportToDB: (0) Reporting features for 136 of the 136 total residues in the pose 2lue_model0_0001 for batch 'unbound_mut_dbreport'.
protocols.features.ProtocolFeatures: (0) Checking for existing protocol entry with given id
protocols.features.BatchFeatures: (0) Checking for existing batches entry with given id
protocols.features.ReportToDB: (0) Reporting ScoreTypeFeatures
protocols.features.ReportToDB: (0) Reporting ScoreFunctionFeatures
protocols.features.ReportToDB: (0) Reporting StructureScoresFeatures
protocols.rosetta_scripts.ParsedProtocol: (0) setting status to success
protocols.moves.TrialCounter: (0)      br_CA_CA_04 trials=      3;  accepts= 1.0000;  energy_drop/trial=   0.53609
protocols.moves.TrialCounter: (0)      br_CA_CA_07 trials=      3;  accepts= 1.0000;  energy_drop/trial=  -0.19288
protocols.moves.TrialCounter: (0)      br_CA_CA_10 trials=      2;  accepts= 1.0000;  energy_drop/trial=   0.25654
protocols.moves.TrialCounter: (0)       sc_chi_rot trials=      2;  accepts= 1.0000;  energy_drop/trial=  -0.28296
protocols.backrub.BackrubProtocol: (0) Last Score:
protocols.backrub.BackrubProtocol: (0) 
------------------------------------------------------------
 Scores                       Weight   Raw Score Wghtd.Score
------------------------------------------------------------
 fa_atr                       1.000    -572.689    -572.689
 fa_rep                       0.550     185.521     102.037
 fa_sol                       0.938     340.594     319.307
 fa_intra_rep                 0.005     385.108       1.926
 mm_bend                      1.000     142.838     142.838
 fa_elec                      0.875     -36.984     -32.361
 pro_close                    1.250       7.267       9.084
 hbond_sr_bb                  1.170     -22.892     -26.784
 hbond_lr_bb                  1.170     -14.323     -16.758
 hbond_bb_sc                  1.170      -2.578      -3.017
 hbond_sc                     1.100      -0.757      -0.832
 dslf_fa13                    1.250       0.000       0.000
 rama                         0.250      -7.570      -1.893
 omega                        0.625       1.385       0.866
 fa_dun                       0.700     845.876     592.114
 p_aa_pp                      0.400     -17.169      -6.868
 yhh_planarity                0.625       0.590       0.369
 ref                          1.000     -16.322     -16.322
---------------------------------------------------
 Total weighted score:                      491.016
protocols.backrub.BackrubProtocol: (0) Low Score:
protocols.backrub.BackrubProtocol: (0) 
------------------------------------------------------------
 Scores                       Weight   Raw Score Wghtd.Score
------------------------------------------------------------
 fa_atr                       1.000    -572.489    -572.489
 fa_rep                       0.550     183.888     101.138
 fa_sol                       0.938     340.434     319.157
 fa_intra_rep                 0.005     384.665       1.923
 mm_bend                      1.000     142.421     142.421
 fa_elec                      0.875     -37.424     -32.746
 pro_close                    1.250       7.267       9.084
 hbond_sr_bb                  1.170     -22.892     -26.784
 hbond_lr_bb                  1.170     -14.323     -16.758
 hbond_bb_sc                  1.170      -2.655      -3.106
 hbond_sc                     1.100      -0.757      -0.832
 dslf_fa13                    1.250       0.000       0.000
 rama                         0.250      -8.531      -2.133
 omega                        0.625       1.385       0.866
 fa_dun                       0.700     844.566     591.196
 p_aa_pp                      0.400     -14.271      -5.708
 yhh_planarity                0.625       0.590       0.369
 ref                          1.000     -16.322     -16.322
---------------------------------------------------
 Total weighted score:                      489.277
protocols.backrub.BackrubProtocol: (0) Leaving pose as last sampled model
protocols.rosetta_scripts.ParsedProtocol: (0) setting status to success
protocols.jd2.JobDistributor: (0) 2lue_model0_0001 reported success in 17 seconds
protocols.jd2.JobDistributor: (0) no more batches to process... 
protocols.jd2.JobDistributor: (0) 1 jobs considered, 1 jobs attempted in 18 seconds