loop re-modeling std::out_of_range

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- March 13, 2013 at 1:11 am #1529
  Anonymous
  I have two problems that I couldn’t solve using this forum so sorry if it’s a repeat. I am trying to model the effect of a g->S mutation in an ion channel. I have already modeled the wild type protein and now I’d like to do a loop remodeling to of the alpha helix that the mutation resides in. I performed the g->s mutation using pymol mutagenesis app. I understand the script I have written is does not use all the options I should for the project but I have narrowed the error down to possibly the frag files? the error I’m receiving when I run this is ‘std::out_of_range’ from my understanding of google is that the error is saying that I’m trying to match strings that are not the same legnth, and one of the matching is going out of range. I have included my script, loop file, and run code. I have also remade my frag files 3 times to make sure the sequence was of the same length. I read in a slightly similar post that the frag files need to be for the whole protein and not just the loop, which is what I have. I am kind of a beginner when it comes to coding so sorry if this is an easy answer.
  
  loop file
  
  LOOP 47 70 0 0.0
  
  script
  
  ../../../../bin/loopmodel.default.linuxgccrelease
  -database ../../../../../rosetta_database
  -in::file::fullatom
  -loops::input_pdb kv74_mut.pdb
  -loops::loop_file kv74.loop_file
  -loops::frag_sizes 9 3
  -loops::frag_files kv74_9.200_v1_3 kv74_3.200_v1_3
  -loops::ccd_closure
  -loops::random_loop
  -loops::remodel perturb_ccd
  -loops::refine refine_ccd
  -loops::relax fastrelax
  -out::prefix kv74_remodeled
  
  core.init: Mini-Rosetta version Unversioned directory from unknown
  core.init: command: ../../../../bin/loopmodel.default.linuxgccrelease -database ../../../../../rosetta_database -in::file::fullatom -loops::input_pdb kv74_mut.pdb -loops::loop_file kv74.loop_file -loops::frag_sizes 9 3 -loops::frag_files kv74_9.200_v1_3 kv74_3.200_v1_3 -loops::ccd_closure -loops::random_loop -loops::remodel perturb_ccd -loops::refine refine_ccd -loops::relax fastrelax -out::prefix kv74_remodeled
  core.init: ‘RNG device’ seed mode, using ‘/dev/urandom’, seed=-1693982025 seed_offset=0 real_seed=-1693982025
  core.init.random: RandomGenerator:init: Normal mode, seed=-1693982025 RG_type=mt19937
  protocols.loop_build.LoopBuild: ==== Loop protocol: =================================================
  protocols.loop_build.LoopBuild: remodel perturb_ccd
  protocols.loop_build.LoopBuild: intermedrelax no
  protocols.loop_build.LoopBuild: refine refine_ccd
  protocols.loop_build.LoopBuild: relax fastrelax
  core.chemical.ResidueTypeSet: Finished initializing fa_standard residue type set. Created 6225 residue types
  core.io.pdb.file_data: [ WARNING ] discarding 1 atoms at position 51 in file kv74_mut.pdb. Best match rsd_type: SER
  core.conformation.Conformation: Found disulfide between residues 148 157
  core.conformation.Conformation: current variant for 148 CYS
  core.conformation.Conformation: current variant for 157 CYS
  core.conformation.Conformation: current variant for 148 CYD
  core.conformation.Conformation: current variant for 157 CYD
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 51 atom 3HB (trying to set temp)
  core.pack.task: Packer task: initialize from command line()
  core.pose.util: Cannot open psipred_ss2 file tt
  protocols.loops.loops_main: can not open DSSP file tt
  protocols.loops.loops_main: Frag libraries debug kv74_9.200_v1_3 9
  core.io.fragments: reading fragments from file: kv74_9.200_v1_3 …
  core.io.fragments: rosetta++ fileformat detected! Calling legacy reader…
  terminate called after throwing an instance of ‘std::out_of_range’
  what(): basic_string::substr
  ./loop_script: line 14: 4124 Aborted (core dumped) ../../../../bin/loopmodel.default.linuxgccrelease -database ../../../../../rosetta_database -in::file::fullatom -loops::input_pdb kv74_mut.pdb -loops::loop_file kv74.loop_file -loops::frag_sizes 9 3 -loops::frag_files kv74_9.200_v1_3 kv74_3.200_v1_3 -loops::ccd_closure -loops::random_loop -loops::remodel perturb_ccd -loops::refine refine_ccd -loops::relax fastrelax -out::prefix kv74_remodeled
  
  I usually enter my frag files with in:file:frag option when I tried it this is what I received:
  
  core.io.pdb.file_data: [ WARNING ] discarding 1 atoms at position 51 in file kv74_mut.pdb. Best match rsd_type: SER
  core.conformation.Conformation: Found disulfide between residues 148 157
  core.conformation.Conformation: current variant for 148 CYS
  core.conformation.Conformation: current variant for 157 CYS
  core.conformation.Conformation: current variant for 148 CYD
  core.conformation.Conformation: current variant for 157 CYD
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 51 atom 3HB (trying to set temp)
  core.pack.task: Packer task: initialize from command line()
  core.pose.util: Cannot open psipred_ss2 file tt
  protocols.loops.loops_main: can not open DSSP file tt
  protocols.loops.loops_main: Frag libraries debug frag9 9
  
  ERROR: ERROR: FragmentIO: could not open file frag9
  ERROR:: Exit from: src/core/fragment/FragmentIO.cc line: 233
  
  My mutation happens at AA 51 and from the ‘can’t find res 51 atom 3HB’ error from above I double checked my pdb file using chimera and a text editor and it is in my PDB file. Does this mean it’s not in the frag file? if so I haven’t figured out how to interpret the frag files how would I look for that atom?
  
  problem 2: I have also cut out option ‘-relax:fastrelax_repeats 4’ because the program said it was an invalid option, I could not find it in with -help. I’m using this because it was a recommended option for loop remodeling in the user guide found here https://www.rosettacommons.org/manuals/archive/rosetta3.4_user_guide/dc/d47/edens.html#options . Any suggestions how to use this or did I misinterpret the guide?
  
  suggested script
  
  bin/loopmodel.linuxgccrelease
  -database ~/rosetta_database
  -loops:input_pdb 1cid.pdb
  -score:weights score13_env_hb
  -loops::frag_sizes 9 3 1
  -loops::frag_files aa1cid_09_05.200_v1_3.gz aa1cid_03_05.200_v1_3.gz none
  -loops::build_attempts 10
  -loops::remodel quick_ccd_moves
  -loops::intermedrelax no
  -loops::refine no
  -loops::relax fastrelax
  -loops::strict_loops
  -relax:fastrelax_repeats 4
  -relax:jump_move true
  -edensity:mapfile 1cid_5A.mrc
  -edensity:mapreso 5.0
  -edensity:grid_spacing 2.0
  -edensity:realign min
  -edensity:whole_structure_allatom_wt 0.05
  -out::nstruct 5
- March 13, 2013 at 5:06 am #8482
  Anonymous
  “My mutation happens at AA 51 and from the ‘can’t find res 51 atom 3HB’ error from above I double checked my pdb file using chimera and a text editor and it is in my PDB file. Does this mean it’s not in the frag file?”
  
  No, this is just Rosetta deleting the 3HB hydrogen atom because it doesn’t like the pymol nomenclature, not a problem.
  
  “
  ERROR: ERROR: FragmentIO: could not open file frag9
  ERROR:: Exit from: src/core/fragment/FragmentIO.cc line: 233″
  
  Well, I’m going to have to say your fragment files are misformatted in some way, but I don’t know how. I assume you’ve tried comparing the format to some “correct” ones – either Robetta-produced or included in the code somewhere?
  
  Also, as an aside, Rosetta will never do a good job on a 23 residue loop…loop modeling tops out at about 12 residues before it stops working. It shouldn’t be crashing, but the results aren’t very good after about 12 residues.
  
  fastrelax_repeats: I think the option name has drifted to default_repeats.
- March 13, 2013 at 7:03 pm #8484
  Anonymous
  Ok that makes more sense of that error. As for the frag files I produced them the same way I did for almost all my other modeling attempts, I used the rosetta frag database. is there a site that describes the format correctly? I know that pymol and other protein viewing programs can save pdb’s with endmol or ter at the end of a chain, could this be a factor? This is the first time I’ve ever had an issue with the frag files, is there a specific way for the files to be formatted for this particular application? I’m running some models now but when it finishes I’ll try to use them for another application do you have a suggestion for which application? I’ll also decrease the peptide to 12 amino acids.
  
  Thanks for your help so far,
  
  Ryan
- March 13, 2013 at 7:34 pm #8485
  Anonymous
  The “ERROR: ERROR: FragmentIO: could not open file frag9” isn’t because of formatting issue – it’s because Rosetta can’t physically open the file it’s trying to. The “frag9” bit is what Rosetta is trying to use as the fragment filename. If a file named “frag9” isn’t on the disk, that would be the reason. Probably because it’s trying to get the filenames from -loops:frag_files (defaults to [“frag9”, “frag3”, “frag1”] ) and that flag isn’t being set properly for that run.
  
  Regarding the std::out_of_range error, I’m not quite sure why that’s happening. Misformatted fragment files are a likely possibility. You can try generating fragment files with Robetta (http://robetta.bakerlab.org/) and seeing if they have the same issue, and if the formatting differs.
  
  The other possibility is to recompile with mode=debug and run with the debug mode executable (loopmodel.default.linuxgccdebug). This has extra safety checks. They slow things down tremendously, so they’re not included by default, but may help to narrow down what’s going wrong. (In some cases a debugger backtrace from the error point is also extremely helpful.)
- March 15, 2013 at 8:47 pm #8491
  Anonymous
  Thanks for the suggestions and sorry it took me so long to get back, I was trying to try all the suggestions. I rebuilt and it gave me no new information, but here is the script from the run. it seems to be discarding atoms and then it can’t find atoms for some reason. I looked at the pdb and it looks fine but is there a specific way i should format it? I know when I submit pdbs for docking on the rosie server I need to add a TER line at the end of my docking proteins. here is the run:
  
  rlwoltz@rlwoltz:~/Documents/protein_modling/rosetta3.4/rosetta_source/src/apps/public/membrane_abinitio_output$ ./loop_script3
  core.init: Mini-Rosetta version Unversioned directory from unknown
  core.init: command: ../../../../bin/loopmodel.default.linuxgccdebug -database ../../../../../rosetta_database -loops:input_pdb kv74_mut.pdb -score:weights score13_env_hb -loops::loop_file kv74.loop_file -loops::frag_sizes 9 3 1 -loops::frag_files frag9.200_v1_3 frag3.200_v1_3 none -loops::build_attempts 10 -loops::remodel quick_ccd_moves -loops::intermedrelax no -loops::refine no -loops::relax fastrelax -loops::strict_loops -default_repeats 4 -jump_move true -out::nstruct 50
  core.init: ‘RNG device’ seed mode, using ‘/dev/urandom’, seed=-1803278854 seed_offset=0 real_seed=-1803278854
  core.init.random: RandomGenerator:init: Normal mode, seed=-1803278854 RG_type=mt19937
  protocols.loop_build.LoopBuild: ==== Loop protocol: =================================================
  protocols.loop_build.LoopBuild: remodel quick_ccd_moves
  protocols.loop_build.LoopBuild: intermedrelax no
  protocols.loop_build.LoopBuild: refine no
  protocols.loop_build.LoopBuild: relax fastrelax
  core.chemical.ResidueTypeSet: Finished initializing centroid residue type set. Created 1980 residue types
  core.io.pdb.file_data: [ WARNING ] discarding 7 atoms at position 1 in file kv74_mut.pdb. Best match rsd_type: ALA_p:NtermProteinFull
  core.io.pdb.file_data: [ WARNING ] discarding 6 atoms at position 2 in file kv74_mut.pdb. Best match rsd_type: ASP
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 3 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 4 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 5 in file kv74_mut.pdb. Best match rsd_type: TRP
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 6 in file kv74_mut.pdb. Best match rsd_type: TRP
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 7 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 8 in file kv74_mut.pdb. Best match rsd_type: THR
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 9 in file kv74_mut.pdb. Best match rsd_type: ILE
  core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 10 in file kv74_mut.pdb. Best match rsd_type: THR
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 11 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 12 in file kv74_mut.pdb. Best match rsd_type: THR
  core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 13 in file kv74_mut.pdb. Best match rsd_type: THR
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 14 in file kv74_mut.pdb. Best match rsd_type: ILE
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 15 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 15 atoms at position 16 in file kv74_mut.pdb. Best match rsd_type: TYR
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 17 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 6 atoms at position 18 in file kv74_mut.pdb. Best match rsd_type: ASP
  core.io.pdb.file_data: [ WARNING ] discarding 16 atoms at position 19 in file kv74_mut.pdb. Best match rsd_type: LYS
  core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 20 in file kv74_mut.pdb. Best match rsd_type: THR
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 21 in file kv74_mut.pdb. Best match rsd_type: PRO
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 22 in file kv74_mut.pdb. Best match rsd_type: HIS
  core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 23 in file kv74_mut.pdb. Best match rsd_type: THR
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 24 in file kv74_mut.pdb. Best match rsd_type: TRP
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 25 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 26 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 27 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 10 atoms at position 28 in file kv74_mut.pdb. Best match rsd_type: VAL
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 29 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 30 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 31 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 32 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 14 atoms at position 33 in file kv74_mut.pdb. Best match rsd_type: PHE
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 34 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 35 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 36 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 37 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 38 in file kv74_mut.pdb. Best match rsd_type: ILE
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 39 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 14 atoms at position 40 in file kv74_mut.pdb. Best match rsd_type: PHE
  core.io.pdb.file_data: [ WARNING ] discarding 14 atoms at position 41 in file kv74_mut.pdb. Best match rsd_type: PHE
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 42 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 43 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 44 in file kv74_mut.pdb. Best match rsd_type: PRO
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 45 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 46 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 47 in file kv74_mut.pdb. Best match rsd_type: ILE
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 48 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 49 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 50 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 51 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 14 atoms at position 52 in file kv74_mut.pdb. Best match rsd_type: PHE
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 53 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 54 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 16 atoms at position 55 in file kv74_mut.pdb. Best match rsd_type: LYS
  core.io.pdb.file_data: [ WARNING ] discarding 10 atoms at position 56 in file kv74_mut.pdb. Best match rsd_type: VAL
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 57 in file kv74_mut.pdb. Best match rsd_type: GLN
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 58 in file kv74_mut.pdb. Best match rsd_type: GLU
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 59 in file kv74_mut.pdb. Best match rsd_type: GLN
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 60 in file kv74_mut.pdb. Best match rsd_type: HIS
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 61 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 62 in file kv74_mut.pdb. Best match rsd_type: GLN
  core.io.pdb.file_data: [ WARNING ] discarding 16 atoms at position 63 in file kv74_mut.pdb. Best match rsd_type: LYS
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 64 in file kv74_mut.pdb. Best match rsd_type: HIS
  core.io.pdb.file_data: [ WARNING ] discarding 14 atoms at position 65 in file kv74_mut.pdb. Best match rsd_type: PHE
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 66 in file kv74_mut.pdb. Best match rsd_type: GLU
  core.io.pdb.file_data: [ WARNING ] discarding 16 atoms at position 67 in file kv74_mut.pdb. Best match rsd_type: LYS
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 68 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 69 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 70 in file kv74_mut.pdb. Best match rsd_type: MET
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 71 in file kv74_mut.pdb. Best match rsd_type: PRO
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 72 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 73 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 74 in file kv74_mut.pdb. Best match rsd_type: ASN
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 75 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 76 in file kv74_mut.pdb. Best match rsd_type: ILE
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 77 in file kv74_mut.pdb. Best match rsd_type: GLN
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 78 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 79 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 80 in file kv74_mut.pdb. Best match rsd_type: TRP
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 81 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 82 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 15 atoms at position 83 in file kv74_mut.pdb. Best match rsd_type: TYR
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 84 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 85 in file kv74_mut.pdb. Best match rsd_type: THR
  core.io.pdb.file_data: [ WARNING ] discarding 6 atoms at position 86 in file kv74_mut.pdb. Best match rsd_type: ASP
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 87 in file kv74_mut.pdb. Best match rsd_type: MET
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 88 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 89 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 90 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 15 atoms at position 91 in file kv74_mut.pdb. Best match rsd_type: TYR
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 92 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 93 in file kv74_mut.pdb. Best match rsd_type: THR
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 94 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 95 in file kv74_mut.pdb. Best match rsd_type: THR
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 96 in file kv74_mut.pdb. Best match rsd_type: TRP
  core.io.pdb.file_data: [ WARNING ] discarding 15 atoms at position 97 in file kv74_mut.pdb. Best match rsd_type: TYR
  core.io.pdb.file_data: [ WARNING ] discarding 15 atoms at position 98 in file kv74_mut.pdb. Best match rsd_type: TYR
  core.io.pdb.file_data: [ WARNING ] discarding 15 atoms at position 99 in file kv74_mut.pdb. Best match rsd_type: TYR
  core.io.pdb.file_data: [ WARNING ] discarding 6 atoms at position 100 in file kv74_mut.pdb. Best match rsd_type: ASP
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 101 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 102 in file kv74_mut.pdb. Best match rsd_type: ILE
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 103 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 104 in file kv74_mut.pdb. Best match rsd_type: PRO
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 105 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 14 atoms at position 106 in file kv74_mut.pdb. Best match rsd_type: PHE
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 107 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 108 in file kv74_mut.pdb. Best match rsd_type: GLU
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 109 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 110 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 111 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 112 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 14 atoms at position 113 in file kv74_mut.pdb. Best match rsd_type: PHE
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 114 in file kv74_mut.pdb. Best match rsd_type: GLU
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 115 in file kv74_mut.pdb. Best match rsd_type: HIS
  core.io.pdb.file_data: [ WARNING ] discarding 10 atoms at position 116 in file kv74_mut.pdb. Best match rsd_type: VAL
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 117 in file kv74_mut.pdb. Best match rsd_type: GLN
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 118 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 119 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 120 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 121 in file kv74_mut.pdb. Best match rsd_type: ASN
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 122 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 123 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 124 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 125 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 126 in file kv74_mut.pdb. Best match rsd_type: PRO
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 127 in file kv74_mut.pdb. Best match rsd_type: LEU
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 128 in file kv74_mut.pdb. Best match rsd_type: GLU
  core.io.pdb.file_data: [ WARNING ] discarding 10 atoms at position 129 in file kv74_mut.pdb. Best match rsd_type: VAL
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 130 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 131 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 132 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 133 in file kv74_mut.pdb. Best match rsd_type: PRO
  core.io.pdb.file_data: [ WARNING ] discarding 10 atoms at position 134 in file kv74_mut.pdb. Best match rsd_type: VAL
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 135 in file kv74_mut.pdb. Best match rsd_type: PRO
  core.io.pdb.file_data: [ WARNING ] discarding 6 atoms at position 136 in file kv74_mut.pdb. Best match rsd_type: ASP
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 137 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 138 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 139 in file kv74_mut.pdb. Best match rsd_type: PRO
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 140 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 141 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 15 atoms at position 142 in file kv74_mut.pdb. Best match rsd_type: TYR
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 143 in file kv74_mut.pdb. Best match rsd_type: PRO
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 144 in file kv74_mut.pdb. Best match rsd_type: PRO
  core.io.pdb.file_data: [ WARNING ] discarding 10 atoms at position 145 in file kv74_mut.pdb. Best match rsd_type: VAL
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 146 in file kv74_mut.pdb. Best match rsd_type: ALA
  core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 147 in file kv74_mut.pdb. Best match rsd_type: THR
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 148 in file kv74_mut.pdb. Best match rsd_type: CYS
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 149 in file kv74_mut.pdb. Best match rsd_type: HIS
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 150 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 151 in file kv74_mut.pdb. Best match rsd_type: PRO
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 152 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 153 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 154 in file kv74_mut.pdb. Best match rsd_type: THR
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 155 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 14 atoms at position 156 in file kv74_mut.pdb. Best match rsd_type: PHE
  core.io.pdb.file_data: [ WARNING ] discarding 4 atoms at position 157 in file kv74_mut.pdb. Best match rsd_type: CYS
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 158 in file kv74_mut.pdb. Best match rsd_type: PRO
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 159 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 9 atoms at position 160 in file kv74_mut.pdb. Best match rsd_type: GLU
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 161 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 162 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 163 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 164 in file kv74_mut.pdb. Best match rsd_type: MET
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 165 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 166 in file kv74_mut.pdb. Best match rsd_type: ILE
  core.io.pdb.file_data: [ WARNING ] discarding 16 atoms at position 167 in file kv74_mut.pdb. Best match rsd_type: LYS
  core.io.pdb.file_data: [ WARNING ] discarding 6 atoms at position 168 in file kv74_mut.pdb. Best match rsd_type: ASP
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 169 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 13 atoms at position 170 in file kv74_mut.pdb. Best match rsd_type: ILE
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 171 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 172 in file kv74_mut.pdb. Best match rsd_type: MET
  core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 173 in file kv74_mut.pdb. Best match rsd_type: GLY
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 174 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 5 atoms at position 175 in file kv74_mut.pdb. Best match rsd_type: SER
  core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 176 in file kv74_mut.pdb. Best match rsd_type: GLN
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 177 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 18 atoms at position 178 in file kv74_mut.pdb. Best match rsd_type: ARG
  core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 179 in file kv74_mut.pdb. Best match rsd_type: THR
  core.io.pdb.file_data: [ WARNING ] discarding 3 atoms at position 180 in file kv74_mut.pdb. Best match rsd_type: GLY_p:CtermProteinFull
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA_p:NtermProteinFull 1
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ASP 2
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 3
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 4
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue TRP 5
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue TRP 6
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 7
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue THR 8
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ILE 9
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue THR 10
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 11
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue THR 12
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue THR 13
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ILE 14
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 15
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue TYR 16
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 17
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ASP 18
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LYS 19
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue THR 20
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PRO 21
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue HIS 22
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue THR 23
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue TRP 24
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 25
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 26
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 27
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue VAL 28
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 29
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 30
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 31
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 32
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PHE 33
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 34
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 35
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 36
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 37
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ILE 38
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 39
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PHE 40
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PHE 41
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 42
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 43
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PRO 44
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 45
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 46
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ILE 47
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 48
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 49
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 50
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 51
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PHE 52
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 53
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 54
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LYS 55
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue VAL 56
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLN 57
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLU 58
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLN 59
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue HIS 60
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 61
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLN 62
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LYS 63
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue HIS 64
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PHE 65
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLU 66
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LYS 67
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 68
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 69
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue MET 70
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PRO 71
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 72
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 73
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ASN 74
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 75
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ILE 76
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLN 77
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 78
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 79
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue TRP 80
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 81
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 82
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue TYR 83
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 84
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue THR 85
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ASP 86
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue MET 87
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 88
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 89
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 90
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue TYR 91
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 92
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue THR 93
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 94
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue THR 95
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue TRP 96
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue TYR 97
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue TYR 98
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue TYR 99
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ASP 100
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 101
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ILE 102
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 103
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PRO 104
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 105
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PHE 106
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 107
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLU 108
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 109
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 110
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 111
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 112
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PHE 113
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLU 114
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue HIS 115
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue VAL 116
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLN 117
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 118
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 119
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 120
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ASN 121
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 122
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 123
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 124
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 125
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PRO 126
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LEU 127
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLU 128
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue VAL 129
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 130
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 131
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 132
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PRO 133
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue VAL 134
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PRO 135
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ASP 136
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 137
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 138
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PRO 139
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 140
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 141
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue TYR 142
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PRO 143
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PRO 144
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue VAL 145
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ALA 146
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue THR 147
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue CYS 148
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue HIS 149
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 150
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PRO 151
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 152
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 153
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue THR 154
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 155
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PHE 156
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue CYS 157
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue PRO 158
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 159
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLU 160
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 161
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 162
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 163
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue MET 164
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 165
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ILE 166
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue LYS 167
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ASP 168
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 169
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ILE 170
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 171
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue MET 172
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY 173
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 174
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue SER 175
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLN 176
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 177
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue ARG 178
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue THR 179
  core.conformation.Conformation: [ WARNING ] missing heavyatom: CEN on residue GLY_p:CtermProteinFull 180
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 1 atom 1H (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 1 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 1 atom 2H (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 1 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 1 atom 3H (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 1 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 2 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 2 atom OD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 2 atom OD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 2 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 2 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 3 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 3 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 3 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 4 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 4 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 4 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 4 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 4 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 4 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 4 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 4 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 4 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 4 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 4 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 5 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 5 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 5 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 5 atom CE3 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 5 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 5 atom CH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 5 atom CZ2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 5 atom CZ3 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 5 atom NE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 5 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 5 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 6 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 6 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 6 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 6 atom CE3 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 6 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 6 atom CH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 6 atom CZ2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 6 atom CZ3 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 6 atom NE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 6 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 6 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 7 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 7 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 8 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 8 atom OG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 8 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 8 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 8 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 9 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 9 atom CG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 9 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 9 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 9 atom 1HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 9 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 9 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 9 atom 2HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 9 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 9 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 9 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 10 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 10 atom OG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 10 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 10 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 10 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 11 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 11 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 11 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 11 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 11 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 11 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 11 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 11 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 11 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 11 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 11 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 12 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 12 atom OG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 12 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 12 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 12 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 13 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 13 atom OG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 13 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 13 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 13 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 14 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 14 atom CG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 14 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 14 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 14 atom 1HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 14 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 14 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 14 atom 2HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 14 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 14 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 14 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 15 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 15 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 16 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 16 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 16 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 16 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 16 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 16 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 16 atom OH (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 16 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 16 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 17 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 17 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 18 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 18 atom OD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 18 atom OD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 18 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 18 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom CE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom NZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom 1HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom 1HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom 2HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom 2HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 19 atom 3HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 20 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 20 atom OG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 20 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 20 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 20 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 21 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 21 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 21 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 21 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 21 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 21 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 21 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 21 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 22 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 22 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 22 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 22 atom ND1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 22 atom NE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 22 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 22 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 23 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 23 atom OG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 23 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 23 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 23 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 24 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 24 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 24 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 24 atom CE3 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 24 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 24 atom CH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 24 atom CZ2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 24 atom CZ3 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 24 atom NE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 24 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 24 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 25 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 25 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 25 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 25 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 25 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 25 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 25 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 25 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 25 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 25 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 25 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 26 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 26 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 27 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 28 atom CG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 28 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 28 atom 1HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 28 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 28 atom 2HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 28 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 28 atom 3HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 28 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 29 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 29 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 29 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 29 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 29 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 29 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 29 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 29 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 29 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 29 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 29 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 30 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 30 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 30 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 31 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 31 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 31 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 32 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 32 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 33 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 33 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 33 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 33 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 33 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 33 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 33 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 33 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 34 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 34 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 34 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 35 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 35 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 35 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 35 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 35 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 35 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 35 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 35 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 35 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 35 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 35 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 36 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 36 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 36 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 36 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 36 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 36 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 36 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 36 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 36 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 36 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 36 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 37 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 37 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 38 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 38 atom CG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 38 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 38 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 38 atom 1HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 38 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 38 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 38 atom 2HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 38 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 38 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 38 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 39 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 39 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 39 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 40 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 40 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 40 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 40 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 40 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 40 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 40 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 40 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 41 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 41 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 41 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 41 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 41 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 41 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 41 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 41 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 42 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 42 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 42 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 43 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 43 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 43 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 43 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 43 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 43 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 43 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 43 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 43 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 43 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 43 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 44 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 44 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 44 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 44 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 44 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 44 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 44 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 44 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 45 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 45 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 45 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 46 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 46 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 47 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 47 atom CG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 47 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 47 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 47 atom 1HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 47 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 47 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 47 atom 2HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 47 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 47 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 47 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 48 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 48 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 48 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 48 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 48 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 48 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 48 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 48 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 48 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 48 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 48 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 49 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 49 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 50 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 50 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 50 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 51 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 51 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 51 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 52 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 52 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 52 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 52 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 52 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 52 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 52 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 52 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 53 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 53 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 53 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 54 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 54 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 54 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 54 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 54 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 54 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 54 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 54 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 54 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 54 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 54 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom CE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom NZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom 1HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom 1HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom 2HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom 2HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 55 atom 3HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 56 atom CG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 56 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 56 atom 1HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 56 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 56 atom 2HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 56 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 56 atom 3HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 56 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 57 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 57 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 57 atom NE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 57 atom OE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 57 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 57 atom 1HE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 57 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 57 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 57 atom 2HE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 57 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 58 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 58 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 58 atom OE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 58 atom OE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 58 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 58 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 58 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 58 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 59 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 59 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 59 atom NE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 59 atom OE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 59 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 59 atom 1HE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 59 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 59 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 59 atom 2HE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 59 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 60 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 60 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 60 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 60 atom ND1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 60 atom NE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 60 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 60 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 61 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 62 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 62 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 62 atom NE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 62 atom OE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 62 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 62 atom 1HE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 62 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 62 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 62 atom 2HE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 62 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom CE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom NZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom 1HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom 1HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom 2HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom 2HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 63 atom 3HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 64 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 64 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 64 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 64 atom ND1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 64 atom NE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 64 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 64 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 65 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 65 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 65 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 65 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 65 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 65 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 65 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 65 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 66 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 66 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 66 atom OE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 66 atom OE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 66 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 66 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 66 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 66 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom CE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom NZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom 1HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom 1HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom 2HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom 2HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 67 atom 3HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 68 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 69 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 70 atom CE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 70 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 70 atom SD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 70 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 70 atom 1HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 70 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 70 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 70 atom 2HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 70 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 70 atom 3HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 71 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 71 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 71 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 71 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 71 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 71 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 71 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 71 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 72 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 72 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 72 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 73 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 73 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 73 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 74 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 74 atom ND2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 74 atom OD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 74 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 74 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 74 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 74 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 75 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 75 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 75 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 75 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 75 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 75 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 75 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 75 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 75 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 75 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 75 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 76 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 76 atom CG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 76 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 76 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 76 atom 1HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 76 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 76 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 76 atom 2HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 76 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 76 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 76 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 77 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 77 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 77 atom NE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 77 atom OE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 77 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 77 atom 1HE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 77 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 77 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 77 atom 2HE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 77 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 78 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 78 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 78 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 79 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 79 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 79 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 80 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 80 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 80 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 80 atom CE3 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 80 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 80 atom CH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 80 atom CZ2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 80 atom CZ3 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 80 atom NE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 80 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 80 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 81 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 82 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 82 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 82 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 82 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 82 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 82 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 82 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 82 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 82 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 82 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 82 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 83 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 83 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 83 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 83 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 83 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 83 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 83 atom OH (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 83 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 83 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 84 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 84 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 84 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 85 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 85 atom OG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 85 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 85 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 85 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 86 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 86 atom OD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 86 atom OD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 86 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 86 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 87 atom CE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 87 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 87 atom SD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 87 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 87 atom 1HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 87 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 87 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 87 atom 2HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 87 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 87 atom 3HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 88 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 88 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 88 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 89 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 90 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 90 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 90 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 91 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 91 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 91 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 91 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 91 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 91 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 91 atom OH (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 91 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 91 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 92 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 92 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 92 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 92 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 92 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 92 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 92 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 92 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 92 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 92 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 92 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 93 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 93 atom OG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 93 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 93 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 93 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 94 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 94 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 94 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 95 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 95 atom OG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 95 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 95 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 95 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 96 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 96 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 96 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 96 atom CE3 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 96 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 96 atom CH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 96 atom CZ2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 96 atom CZ3 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 96 atom NE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 96 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 96 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 97 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 97 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 97 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 97 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 97 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 97 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 97 atom OH (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 97 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 97 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 98 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 98 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 98 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 98 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 98 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 98 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 98 atom OH (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 98 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 98 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 99 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 99 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 99 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 99 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 99 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 99 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 99 atom OH (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 99 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 99 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 100 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 100 atom OD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 100 atom OD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 100 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 100 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 101 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 101 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 101 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 102 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 102 atom CG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 102 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 102 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 102 atom 1HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 102 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 102 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 102 atom 2HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 102 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 102 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 102 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 103 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 103 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 103 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 103 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 103 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 103 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 103 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 103 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 103 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 103 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 103 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 104 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 104 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 104 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 104 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 104 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 104 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 104 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 104 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 105 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 105 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 105 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 106 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 106 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 106 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 106 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 106 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 106 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 106 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 106 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 107 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 108 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 108 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 108 atom OE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 108 atom OE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 108 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 108 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 108 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 108 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 109 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 109 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 109 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 109 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 109 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 109 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 109 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 109 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 109 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 109 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 109 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 110 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 110 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 110 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 111 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 111 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 111 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 111 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 111 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 111 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 111 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 111 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 111 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 111 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 111 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 112 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 112 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 112 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 112 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 112 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 112 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 112 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 112 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 112 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 112 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 112 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 113 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 113 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 113 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 113 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 113 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 113 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 113 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 113 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 114 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 114 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 114 atom OE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 114 atom OE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 114 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 114 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 114 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 114 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 115 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 115 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 115 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 115 atom ND1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 115 atom NE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 115 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 115 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 116 atom CG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 116 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 116 atom 1HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 116 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 116 atom 2HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 116 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 116 atom 3HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 116 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 117 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 117 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 117 atom NE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 117 atom OE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 117 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 117 atom 1HE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 117 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 117 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 117 atom 2HE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 117 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 118 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 119 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 119 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 119 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 120 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 121 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 121 atom ND2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 121 atom OD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 121 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 121 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 121 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 121 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 122 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 122 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 123 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 123 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 124 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 124 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 124 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 124 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 124 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 124 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 124 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 124 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 124 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 124 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 124 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 125 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 126 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 126 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 126 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 126 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 126 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 126 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 126 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 126 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 127 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 127 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 127 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 127 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 127 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 127 atom 1HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 127 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 127 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 127 atom 2HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 127 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 127 atom 3HD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 128 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 128 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 128 atom OE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 128 atom OE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 128 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 128 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 128 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 128 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 129 atom CG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 129 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 129 atom 1HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 129 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 129 atom 2HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 129 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 129 atom 3HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 129 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 130 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 131 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 132 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 132 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 132 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 133 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 133 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 133 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 133 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 133 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 133 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 133 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 133 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 134 atom CG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 134 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 134 atom 1HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 134 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 134 atom 2HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 134 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 134 atom 3HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 134 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 135 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 135 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 135 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 135 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 135 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 135 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 135 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 135 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 136 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 136 atom OD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 136 atom OD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 136 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 136 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 137 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 137 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 138 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 138 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 138 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 139 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 139 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 139 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 139 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 139 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 139 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 139 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 139 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 140 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 140 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 140 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 141 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 142 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 142 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 142 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 142 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 142 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 142 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 142 atom OH (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 142 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 142 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 143 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 143 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 143 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 143 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 143 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 143 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 143 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 143 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 144 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 144 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 144 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 144 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 144 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 144 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 144 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 144 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 145 atom CG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 145 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 145 atom 1HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 145 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 145 atom 2HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 145 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 145 atom 3HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 145 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 146 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 146 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 146 atom 3HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 147 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 147 atom OG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 147 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 147 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 147 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 148 atom SG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 148 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 148 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 149 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 149 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 149 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 149 atom ND1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 149 atom NE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 149 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 149 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 150 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 151 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 151 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 151 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 151 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 151 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 151 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 151 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 151 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 152 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 152 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 153 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 153 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 153 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 154 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 154 atom OG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 154 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 154 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 154 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 155 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 155 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 155 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 156 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 156 atom CD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 156 atom CE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 156 atom CE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 156 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 156 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 156 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 156 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 157 atom SG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 157 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 157 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 158 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 158 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 158 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 158 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 158 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 158 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 158 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 158 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 159 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 159 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 160 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 160 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 160 atom OE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 160 atom OE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 160 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 160 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 160 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 160 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 161 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 161 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 161 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 162 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 162 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 162 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 163 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 164 atom CE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 164 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 164 atom SD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 164 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 164 atom 1HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 164 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 164 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 164 atom 2HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 164 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 164 atom 3HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 165 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 165 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 166 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 166 atom CG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 166 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 166 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 166 atom 1HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 166 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 166 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 166 atom 2HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 166 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 166 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 166 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom CE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom NZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom 1HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom 1HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom 2HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom 2HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 167 atom 3HZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 168 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 168 atom OD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 168 atom OD2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 168 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 168 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 169 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 170 atom CD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 170 atom CG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 170 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 170 atom 1HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 170 atom 1HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 170 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 170 atom 2HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 170 atom 2HG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 170 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 170 atom 3HD1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 170 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 171 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 172 atom CE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 172 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 172 atom SD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 172 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 172 atom 1HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 172 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 172 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 172 atom 2HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 172 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 172 atom 3HE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 173 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 173 atom 2HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 174 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 174 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 174 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 175 atom OG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 175 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 175 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 176 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 176 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 176 atom NE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 176 atom OE1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 176 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 176 atom 1HE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 176 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 176 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 176 atom 2HE2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 176 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 177 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom CD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom CG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom CZ (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom NE (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom NH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom NH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom 1HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom 1HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom 1HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom 1HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom 1HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom 2HB (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom 2HD (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom 2HG (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom 2HH1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 178 atom 2HH2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 179 atom CG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 179 atom OG1 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 179 atom 1HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 179 atom 2HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 179 atom 3HG2 (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 180 atom OXT (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 180 atom 1HA (trying to set temp)
  core.io.pdb.file_data: [ WARNING ] can’t find atom for res 180 atom 2HA (trying to set temp)
  core.pose.util: Cannot open psipred_ss2 file tt
  protocols.loops.loops_main: can not open DSSP file tt
  protocols.loops.loops_main: Frag libraries debug frag9.200_v1_3 9
  core.io.fragments: reading fragments from file: frag9.200_v1_3 …
  core.io.fragments: rosetta++ fileformat detected! Calling legacy reader…
  terminate called after throwing an instance of ‘std::out_of_range’
  what(): basic_string::substr
  ./loop_script3: line 17: 41798 Aborted (core dumped) ../../../../bin/loopmodel.default.linuxgccdebug -database ../../../../../rosetta_database -loops:input_pdb kv74_mut.pdb -score:weights score13_env_hb -loops::loop_file kv74.loop_file -loops::frag_sizes 9 3 1 -loops::frag_files frag9.200_v1_3 frag3.200_v1_3 none -loops::build_attempts 10 -loops::remodel quick_ccd_moves -loops::intermedrelax no -loops::refine no -loops::relax fastrelax -loops::strict_loops -default_repeats 4 -jump_move true -out::nstruct 50
  
  anything else I can try?
- March 18, 2013 at 5:57 pm #8497
  Anonymous
  So even though I made my frag files twice on the robetta server I think I also made the same mistake twice. usually when I copied the files I would hit ctrl+a to select all and copy and paste into a text file and this method had not given me an issue. I wrote a perl program to count lines between spaces and found out my last block only had 7 lines and not nine. I’m sorry for not catching that earlier and thank you for your help this will be something I double check from not on. The loop modeling seems to be working for mow. thanks again.
- March 19, 2013 at 8:05 pm #8501
  Anonymous
  I was not aware that I could do that, thank you I will do that from now on. I also have one last question as I couldn’t find this on the protocol, what is a good number of nstructs to run the remodel with?
- March 16, 2013 at 12:53 am #8493
  Anonymous
  The “discarding X atoms”/”missing heavyatom: CEN” is because you’re providing Rosetta with a full atom PDB, and it is trying to read in a centroid-mode PDB. That’s not a big deal – Rosetta should be able to build the centroid-mode structure from the full atom coordinates perfectly well, and it makes sense that it’s using centroid mode, as loop modeling is usually done in centroid mode, to avoid complications associated with sidechain placement. The “can’t find atom … (trying to set temp)” is probably a harmless too. As it was building a centroid mode PDB it threw out the unneeded atoms, but then went back to notate temperature values and found those atoms missing.
  
  How do your fragment files look? I’m still guessing it’s an issue with your 9-mer fragment file. Do they look similar to the fragment files from Robetta? (Or if you don’t want to run on Robetta, there are a number of fragment files in the release. Look at the rosetta-3.4/rosetta_tests/integration/tests/loop_modeling/inputs/ directory for examples of 9-mer and 3-mer fragment files.)
  
  Past that, I’m I little stumped. One thing that I neglected to mention is to turn up the verbosity of the tracer output with the “-out:level” commandline flag. Default is 300, turning that up to 400 or 500 (in practice those are three discrete settings, rather than points on a continuum) *might* produce more output, though at this point I doubt it would be enough to diagnose the issue.
  
  The real clincher of the issue would be to run the program in the debugger and look at a stack trace. If you have gdb (the debugger for gcc) installed on your system it would be as easy as going:
  
  $ gdb ../../../../bin/loopmodel.default.linuxgccdebug
  (gdb) run -database ../../../../../rosetta_database -loops:input_pdb kv74_mut.pdb -score:weights score13_env_hb -loops::loop_file kv74.loop_file -loops::frag_sizes 9 3 1 -loops::frag_files frag9.200_v1_3 frag3.200_v1_3 none -loops::build_attempts 10 -loops::remodel quick_ccd_moves -loops::intermedrelax no -loops::refine no -loops::relax fastrelax -loops::strict_loops -default_repeats 4 -jump_move true -out::nstruct 50
  
  ## Long run and program output here, followed by crash (Should be basically the same as what you already posted.)
  
  (gdb) backtrace
  ## Backtrace here, which you can copy and paste here to the forum.
  
  (gdb) quit
- March 18, 2013 at 6:19 pm #8498
  Anonymous
  What are you using CTRL-a copy/paste for…? If it’s to get the fragment files, just right-click and do “save as” in your browser, don’t copy-paste.
- March 19, 2013 at 8:56 pm #8502
  Anonymous
  As many as you can afford…I would guess 10,000 is a good number to start with. It is moderately empirical. Run 1000, analyze the results, run 1000 more, see if your new best results / the population are significantly different, and so on until you run out of computer time. A million is probably more than enough, and 1000 is probably not enough, but there is no right answer.
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