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Subject:

ARIA2.3/CNS1.2/ccpnAnalysis2.1.5/modified residues/Acetyl and Amide caps

From:

Piotr Wysoczanski <[log in to unmask]>

Reply-To:

CcpNmr software mailing list <[log in to unmask]>

Date:

Mon, 23 May 2011 11:22:18 +0100

Content-Type:

text/plain

Parts/Attachments:
Parts/Attachments

text/plain (1081 lines) 

Dear All,

OK. If you read my previous posts you should be aware, that I was trying to make ARIA/CNS and analysis read/write, import/export files that contained descriptions of my modified residues. Finally I managed to make it somehow work, so I want to share that + maybe you will be able to suggests some modifications to solve a few last issues that I have.

First of all - I work with a protein complex, 20 kDa protein and small peptide that contains an azobenzene bound cysteine (abbreviated CYL in my system), acetyl at N-terminus (Ace) and amide at C-terminus.

Obviously I had to generated parameters for the CYL (that was achieved in collaboration with researchers at Bristol university - many thanks to Chris Williams, Marc van der Kamp and Xu Dong). Necessary modifications included changing atomnames.xml and IUPAC.xml. Same goes for Ace cap, although parameter existed already - interestingly when I built an entry in IUPAC.xml for Ace and ignored sections about N-terminus it didn't work, so I just copied Glycine entry and added additional H + defined a methyl equivalent group and that was OK, even though there were some additional atoms obviously not present in Ace, that was not a problem as the definition of what goes in comes from a molecular system file. Importing CYL to ccpnAnalysis was a bit painful (I still can't see the residue in a viewer for some reason), I wasn't able to use mol2, or mol files to do the import and only pdb worked (with connect record). What is annoying is that ccpn forces you to have all those names for backbone atoms (H, C, CA, O, N) I understand the need for defining, which atoms are which for linkage purposes, but I like to keep names the same between all pieces of software and that was not possible, not a big problem as you can define everything in atomnames.xml, but still. + I have no idea how to link my CYL residue to another cysteine in Analysis as the peptide is effectively crosslinked with azobenzene through cysteines. For the crosslinking in CNS it is important to have unique numbering for the residues as the patch I used first tried to crosslink to protein residues (or you can just make the peptide chain A and protein B). As for the amide cap first I used the standard patch, which required modifying the linkage file in CNS, so that CTERM patch applied to all but the last residue on my peptide, luckily the last protein residue was different.

OK. Now that was fine and all calculations were OK, but analysis was not aware of the C and N caps, so I couldn't set up the run from ccpnAnalysis and had to do it manually, that is not a problem, but then I couldn't automatically import the results back a) because the run was set up outside of Analysis, b) because the "residues" were missing.

So, I tried to fix that. I used the new Acy residue first (I renamed it to Ace), but the problem is that ARIA doesn't read it as a part of the peptide chain. The reason is that it is not define as a protein, so I changed that from "other" to "protein" + I had to add the three letter code (all in chemcomps, crazy xml files), which is the most bizarre thing I encountered - without it ARIA imported the residue from Analysis (all atoms and everything), but failed to give it a name! So the same information goes in twice (again not a big deal, but if you don't know that it takes a while to find why the hell it doesn't work). I also had to modify the fragment part (<MOLS.ChainFragment.residues>) in , so that Ace goes into the same fragment as the rest of the peptide. Effectively I had Ace not containing N or H, but still nicely defined as a protein residue.

To make NH2 cap problem simpler I created an Arginine residue with NH2 already on (ARN) and incorporated it into ccpnAnalysis, but obviously there had to be an issue;) It seems that by default C-term is being defined with O instead of NH2 (I haven't actually seen O, but I couldn't see my NH2 either!). When I looked into MolSystem file I saw that linking="end" part doesn't have the N of the NH2 in (it had both Hs though), so I added it. I also modified chemCompVars bit of N to look the same as the rest atoms, although to be fair I did it totally intuitively and I'm not sure what effect it actually has.

It worked; I set up a run from Analysis, export to ARIA was successful, and so was import back to Analysis.... but there were a few errors. I managed to get all resonances and new peak list back, however Ace, ARN, and CYL were not in the structure in Analysis (I can see them in the "raw CNS" structure) + even though ARIA exported its own violations list I couldn't seen any violations corresponding to those residues, obviously I can't calculated them either, because there are not in the Analysis's structure. Also I get a set of errors, which can be seen at the end of this mail. I decided to attach the not truncated version of my terminal screen, my apologies for the length.  


OK. Now a few words of comment. I really like ccpnAnalysis and admire the effort to consolidated all those legacy formats, multi-software crosstalks etc, but I wouldn't mind to see a few modifications that would allow me to incorporated new residues quickly. Is it possible to just make a simple drawing program that would translated the structure into chemcomps? One would define all possible connectivity, names  in a way that is not limited to the most standard cases. Same goes for ARIA - if ARIA is the main software for structure calculations with CCPN (it looks like that) the information about new residues should be transferred automatically between them. I don't mind correcting things manually line by line in files, but those xml definitions in ccpnAnalysis are almost unintelligible for me, which is in contrast to PDB or even CNS topology files. One small thing - could you please make it possible to change the name of a residue once it is already incorporated into a molecule? By the way, when I gave my residue a ccpncode that was all capital letters, it crashed with ARIA which exports stuff back to analysis assuming Aaa format, so ccpn to ARIA work regardless if it is AAA, or Aaa, but then no matter what was the starting point it goes back as Aaa and is not recognized when the name is AAA. I haven't tried that recently when I included the three letter code, so maybe it is not a problem anymore.

Thanks and hope that you will reply with a much easier way of doing what I did,

Piotrek

MESSAGE [Protocol]: ---------------------- Iteration 0 -----------------------
                    
MESSAGE [Protocol]: Calibrating spectrum "Expt_54"...
MESSAGE [Protocol]: Calibrating spectrum "Expt_38"...
MESSAGE [Protocol]: Calibrating spectrum "Expt_39"...
MESSAGE [Protocol]: Calibrating spectrum "None 3|2"...
MESSAGE [Protocol]: Peaks merged: 1576 / 7991 peaks (19.7 %) (see report for 
                    details).
MESSAGE [Job]: Starting job: "cd /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/
               TEMP4/aria_temp.tmpaiSvxa1306003137/run_cns_2; csh /Users/Pusiek/
               Desktop/ARIA/TESTING_CROSSTALK/TEMP4/aria_temp.tmpaiSvxa130600313
               7/run_cns_2/refine.csh &"
MESSAGE [Job]: Starting job: "cd /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/
               TEMP4/aria_temp.tmpaiSvxa1306003137/run_cns_1; csh /Users/Pusiek/
               Desktop/ARIA/TESTING_CROSSTALK/TEMP4/aria_temp.tmpaiSvxa130600313
               7/run_cns_1/refine.csh &"
MESSAGE [Protocol]: Waiting for completion of structure calculation...
MESSAGE [Job]: Job "cd /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/TEMP4/
               aria_temp.tmpaiSvxa1306003137/run_cns_1; csh /Users/Pusiek/
               Desktop/ARIA/TESTING_CROSSTALK/TEMP4/aria_temp.tmpaiSvxa130600313
               7/run_cns_1/refine.csh &" completed.
MESSAGE [Job]: Job "cd /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/TEMP4/
               aria_temp.tmpaiSvxa1306003137/run_cns_2; csh /Users/Pusiek/
               Desktop/ARIA/TESTING_CROSSTALK/TEMP4/aria_temp.tmpaiSvxa130600313
               7/run_cns_2/refine.csh &" completed.
MESSAGE [CNS]: CNS output files have been copied to /Users/Pusiek/Desktop/ARIA/
               TESTING_CROSSTALK/WORK4/run7/structures/it0/cns
MESSAGE [Protocol]: Structure calculation done.
MESSAGE [StructureEnsemble]: Reading PDB files ...
WARNING [StructureEnsemble]: Atom not found in structure 0 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/it0/CROSS4_1.pdb): [segid=   B, 
                             residue_number=1003, name=H].
WARNING [StructureEnsemble]: Atom not found in structure 0 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/it0/CROSS4_1.pdb): [segid=   B, 
                             residue_number=1014, name=HG].
WARNING [StructureEnsemble]: Atom not found in structure 1 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/it0/CROSS4_2.pdb): [segid=   B, 
                             residue_number=1003, name=H].
WARNING [StructureEnsemble]: Atom not found in structure 1 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/it0/CROSS4_2.pdb): [segid=   B, 
                             residue_number=1014, name=HG].
MESSAGE [StructureEnsemble]: PDB files read.
MESSAGE [CNS]: 2 PDB-files and float-files read.
MESSAGE [CNS]: /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
               structures/it0/CROSS4_1.float: 156 atom pairs swapped
MESSAGE [CNS]: /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
               structures/it0/CROSS4_2.float: 132 atom pairs swapped
MESSAGE [Protocol]: Iteration 0 done.
MESSAGE [Protocol]: ---------------------- Iteration 1 -----------------------
                    
MESSAGE [Protocol]: Calibrating spectrum "Expt_54"...
MESSAGE [Protocol]: Violation analysis done: 2 / 219 restraints (0.9 %) 
                    violated.
MESSAGE [Protocol]: Calibrating spectrum "Expt_38"...
MESSAGE [Protocol]: Violation analysis done: 56 / 1947 restraints (2.9 %) 
                    violated.
MESSAGE [Protocol]: Calibrating spectrum "Expt_39"...
MESSAGE [Protocol]: Violation analysis done: 203 / 5825 restraints (3.5 %) 
                    violated.
MESSAGE [Protocol]: Calibrating spectrum "None 3|2"...
MESSAGE [Protocol]: Violation analysis done: 14 / 15 restraints (93.3 %) 
                    violated.
MESSAGE [Protocol]: Peaks merged: 1592 / 7732 peaks (20.6 %) (see report for 
                    details).
MESSAGE [Job]: Starting job: "cd /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/
               TEMP4/aria_temp.tmpaiSvxa1306003137/run_cns_2; csh /Users/Pusiek/
               Desktop/ARIA/TESTING_CROSSTALK/TEMP4/aria_temp.tmpaiSvxa130600313
               7/run_cns_2/refine.csh &"
MESSAGE [Job]: Starting job: "cd /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/
               TEMP4/aria_temp.tmpaiSvxa1306003137/run_cns_1; csh /Users/Pusiek/
               Desktop/ARIA/TESTING_CROSSTALK/TEMP4/aria_temp.tmpaiSvxa130600313
               7/run_cns_1/refine.csh &"
MESSAGE [Protocol]: Performing analysis on calculated structures...
MESSAGE [Protocol]: Analysis done.
MESSAGE [Protocol]: NOE-restraint list (xml) written (/Users/Pusiek/Desktop/
                    ARIA/TESTING_CROSSTALK/WORK4/run7/structures/it0/noe_restrai
                    nts.xml).
MESSAGE [Protocol]: NOE-restaint list (text) written (/Users/Pusiek/Desktop/
                    ARIA/TESTING_CROSSTALK/WORK4/run7/structures/it0/noe_restrai
                    nts).
MESSAGE [Protocol]: Report for Merging-step written (/Users/Pusiek/Desktop/ARIA/
                    TESTING_CROSSTALK/WORK4/run7/structures/it0/noe_restraints.m
                    erged).
MESSAGE [Protocol]: Waiting for completion of structure calculation...
MESSAGE [Job]: Job "cd /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/TEMP4/
               aria_temp.tmpaiSvxa1306003137/run_cns_2; csh /Users/Pusiek/
               Desktop/ARIA/TESTING_CROSSTALK/TEMP4/aria_temp.tmpaiSvxa130600313
               7/run_cns_2/refine.csh &" completed.
MESSAGE [Job]: Job "cd /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/TEMP4/
               aria_temp.tmpaiSvxa1306003137/run_cns_1; csh /Users/Pusiek/
               Desktop/ARIA/TESTING_CROSSTALK/TEMP4/aria_temp.tmpaiSvxa130600313
               7/run_cns_1/refine.csh &" completed.
MESSAGE [CNS]: CNS output files have been copied to /Users/Pusiek/Desktop/ARIA/
               TESTING_CROSSTALK/WORK4/run7/structures/it1/cns
MESSAGE [Protocol]: Structure calculation done.
MESSAGE [StructureEnsemble]: Reading PDB files ...
WARNING [StructureEnsemble]: Atom not found in structure 0 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/it1/CROSS4_1.pdb): [segid=   B, 
                             residue_number=1003, name=H].
WARNING [StructureEnsemble]: Atom not found in structure 0 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/it1/CROSS4_1.pdb): [segid=   B, 
                             residue_number=1014, name=HG].
WARNING [StructureEnsemble]: Atom not found in structure 1 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/it1/CROSS4_2.pdb): [segid=   B, 
                             residue_number=1003, name=H].
WARNING [StructureEnsemble]: Atom not found in structure 1 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/it1/CROSS4_2.pdb): [segid=   B, 
                             residue_number=1014, name=HG].
MESSAGE [StructureEnsemble]: PDB files read.
MESSAGE [CNS]: 2 PDB-files and float-files read.
MESSAGE [CNS]: /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
               structures/it1/CROSS4_1.float: 150 atom pairs swapped
MESSAGE [CNS]: /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
               structures/it1/CROSS4_2.float: 158 atom pairs swapped
MESSAGE [Protocol]: Iteration 1 done.
MESSAGE [Protocol]: Performing analysis on calculated structures...
MESSAGE [Protocol]: Analysis done.
MESSAGE [Protocol]: Assigned spectrum "Expt_54" written to file /Users/Pusiek/
                    Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/structures/it1/
                    Expt_54.assigned.xml"
MESSAGE [Protocol]: Assigned spectrum "Expt_38" written to file /Users/Pusiek/
                    Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/structures/it1/
                    Expt_38.assigned.xml"
MESSAGE [Protocol]: Assigned spectrum "Expt_39" written to file /Users/Pusiek/
                    Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/structures/it1/
                    Expt_39.assigned.xml"
MESSAGE [Protocol]: NOE-restraint list (xml) written (/Users/Pusiek/Desktop/
                    ARIA/TESTING_CROSSTALK/WORK4/run7/structures/it1/noe_restrai
                    nts.xml).
MESSAGE [Protocol]: NOE-restaint list (text) written (/Users/Pusiek/Desktop/
                    ARIA/TESTING_CROSSTALK/WORK4/run7/structures/it1/noe_restrai
                    nts).
MESSAGE [Protocol]: Report for Merging-step written (/Users/Pusiek/Desktop/ARIA/
                    TESTING_CROSSTALK/WORK4/run7/structures/it1/noe_restraints.m
                    erged).
  Selected naming system XPLOR has 80% match with atom names.
Error: Not linking atom B.1001 .CA (chemAtom selection dismissed)
Error: Not linking atom B.1001 .HA1 (chemAtom selection dismissed)
Error: Not linking atom B.1001 .HA2 (chemAtom selection dismissed)
Error: Not linking atom B.1001 .HA3 (chemAtom selection dismissed)
Error: Not linking atom B.1001 .C (chemAtom selection dismissed)
Error: Not linking atom B.1001 .O (chemAtom selection dismissed)
Error: Not linking atom B.1003 .N (chemAtom selection dismissed)
Error: Not linking atom B.1003 .HN (chemAtom selection dismissed)
Error: Not linking atom B.1003 .CA (chemAtom selection dismissed)
Error: Not linking atom B.1003 .HA (chemAtom selection dismissed)
Error: Not linking atom B.1003 .CB (chemAtom selection dismissed)
Error: Not linking atom B.1003 .HB1 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .HB2 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .SG (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C20 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H21 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H22 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C19 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O19 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .N18 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H18 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C17 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C16 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C14 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H14 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .S17 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O72 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O73 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O71 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C15 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H15 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C13 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H13 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C12 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .N11 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .N10 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C9 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C8 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H8 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C6 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .S6 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O62 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O63 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O61 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C7 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H7 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C5 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H5 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C4 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .N3 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H3 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C2 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O2 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C1 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H11 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H12 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .N (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HN (chemAtom selection dismissed)
Error: Not linking atom B.1017 .CA (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HA (chemAtom selection dismissed)
Error: Not linking atom B.1017 .CB (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HB1 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HB2 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .CG (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HG1 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HG2 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .CD (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HD1 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HD2 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .NE (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HE (chemAtom selection dismissed)
Error: Not linking atom B.1017 .CZ (chemAtom selection dismissed)
Error: Not linking atom B.1017 .NH1 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HH11 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HH12 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .NH2 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HH21 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HH22 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .C (chemAtom selection dismissed)
Error: Not linking atom B.1017 .O (chemAtom selection dismissed)
Error: Not linking atom B.1017 .NT (chemAtom selection dismissed)
Error: Not linking atom B.1017 .H1 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .H2 (chemAtom selection dismissed)
  Reading model 1...
  Error: no mapping found for ('B', 1001, ' ', 'C') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'CA') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'HA1') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'HA2') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'HA3') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'O') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C1') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C12') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C13') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C14') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C15') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C16') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C17') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C19') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C2') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C20') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C4') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C5') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C6') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C7') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C8') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C9') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'CA') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'CB') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H11') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H12') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H13') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H14') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H15') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H18') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H21') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H22') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H3') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H5') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H7') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H8') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HA') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HB1') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HB2') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HN') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N10') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N11') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N18') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N3') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O19') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O2') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O61') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O62') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O63') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O71') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O72') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O73') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'S17') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'S6') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'SG') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'C') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CA') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CB') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CD') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CG') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CZ') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'H1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'H2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HA') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HB1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HB2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HD1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HD2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HE') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HG1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HG2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH11') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH12') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH21') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH22') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HN') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'N') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NE') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NH1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NH2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NT') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'O') (models 1)
  Reading model 2...
  Error: no mapping found for ('B', 1001, ' ', 'C') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'CA') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'HA1') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'HA2') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'HA3') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'O') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C1') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C12') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C13') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C14') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C15') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C16') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C17') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C19') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C2') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C20') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C4') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C5') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C6') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C7') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C8') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C9') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'CA') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'CB') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H11') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H12') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H13') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H14') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H15') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H18') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H21') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H22') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H3') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H5') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H7') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H8') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HA') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HB1') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HB2') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HN') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N10') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N11') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N18') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N3') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O19') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O2') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O61') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O62') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O63') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O71') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O72') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O73') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'S17') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'S6') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'SG') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'C') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CA') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CB') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CD') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CG') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CZ') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'H1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'H2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HA') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HB1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HB2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HD1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HD2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HE') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HG1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HG2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH11') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH12') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH21') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH22') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HN') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'N') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NE') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NH1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NH2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NT') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'O') (models 1)
MESSAGE [Protocol]: CCPN export: PDB files exported.
MESSAGE [Protocol]: CCPN export: Creating new constraint set.
MESSAGE [Protocol]: CCPN export: NOE restraint list exported.
MESSAGE [Protocol]: CCPN export: DistanceConstraints list exported.
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1868, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1869, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1869, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1870, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1870, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1870, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1870, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1871, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1871, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1871, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1871, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1871, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1871, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1871, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1871, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1871, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1872, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1872, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1872, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1872, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1872, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1872, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1872, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1873, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1874, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1874, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1874, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1874, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1874, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1874, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1874, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1875, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1875, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1875, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1875, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1875, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1875, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1875, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1875, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1875, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1875, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1875, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1875, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1876, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1876, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1876, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1876, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1876, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1876, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1876, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1877, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1878, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1879, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1879, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1879, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1880, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1881, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1881, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1881, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1881, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1881, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1881, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1881, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1881, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1881, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1881, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1881, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1882, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1882, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1882, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1882, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1882, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1882, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1882, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1882, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1882, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1882, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 1882, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 5235, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 5235, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 5235, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 5235, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 5235, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 5235, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 5235, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 5235, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 5235, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 5235, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 5235, 3]>
WARNING [CCPN export]: WARNING: Spectrum Expt_39 : Attempt to assign 15N 
                       resonance to peak dim <ccp.nmr.Nmr.PeakDim ['BCL_XL_COMPL
                       EX', 47, 1, 2, 5235, 3]>
MESSAGE [Protocol]: CCPN export: NOE assignments exported.
start generating output :  ccp.molecule.MolSystem.MolSystem
start generating output :  ccp.nmr.NmrConstraint.NmrConstraintStore
start generating output :  ccp.molecule.MolStructure.StructureEnsemble
start generating output :  ccp.nmr.Nmr.NmrProject
start generating output :  ccp.nmr.NmrCalc.NmrCalcStore
start generating output :  ccpnmr.NameMapping.NameMappingStore
start generating output :  ccp.general.Method.MethodStore
MESSAGE [Protocol]: CCPN project saved.
MESSAGE [Protocol]: MOLMOL lower and upper bound (.lol, .upl) files written.
MESSAGE [CNS]: Using /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
               structures/it1/CROSS4_1.pdb as initial structure.
MESSAGE [CNS]: Using /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
               structures/it1/CROSS4_2.pdb as initial structure.
MESSAGE [Job]: Starting job: "cd /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/
               TEMP4/aria_temp.tmpaiSvxa1306003137/refine_2; csh /Users/Pusiek/
               Desktop/ARIA/TESTING_CROSSTALK/TEMP4/aria_temp.tmpaiSvxa130600313
               7/refine_2/refine_water.csh &"
MESSAGE [Job]: Starting job: "cd /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/
               TEMP4/aria_temp.tmpaiSvxa1306003137/refine_1; csh /Users/Pusiek/
               Desktop/ARIA/TESTING_CROSSTALK/TEMP4/aria_temp.tmpaiSvxa130600313
               7/refine_1/refine_water.csh &"
MESSAGE [Job]: Job "cd /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/TEMP4/
               aria_temp.tmpaiSvxa1306003137/refine_2; csh /Users/Pusiek/
               Desktop/ARIA/TESTING_CROSSTALK/TEMP4/aria_temp.tmpaiSvxa130600313
               7/refine_2/refine_water.csh &" completed.
MESSAGE [Job]: Job "cd /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/TEMP4/
               aria_temp.tmpaiSvxa1306003137/refine_1; csh /Users/Pusiek/
               Desktop/ARIA/TESTING_CROSSTALK/TEMP4/aria_temp.tmpaiSvxa130600313
               7/refine_1/refine_water.csh &" completed.
MESSAGE [CNS]: CNS output files have been copied to /Users/Pusiek/Desktop/ARIA/
               TESTING_CROSSTALK/WORK4/run7/structures/it1/cns
MESSAGE [Protocol]: Structure calculation done.
MESSAGE [StructureEnsemble]: Reading PDB files ...
WARNING [StructureEnsemble]: Atom not found in structure 0 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/it1/CROSS4_1.pdb): [segid=   B, 
                             residue_number=1003, name=H].
WARNING [StructureEnsemble]: Atom not found in structure 0 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/it1/CROSS4_1.pdb): [segid=   B, 
                             residue_number=1014, name=HG].
WARNING [StructureEnsemble]: Atom not found in structure 1 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/it1/CROSS4_2.pdb): [segid=   B, 
                             residue_number=1003, name=H].
WARNING [StructureEnsemble]: Atom not found in structure 1 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/it1/CROSS4_2.pdb): [segid=   B, 
                             residue_number=1014, name=HG].
MESSAGE [StructureEnsemble]: PDB files read.
MESSAGE [CNS]: 2 PDB-files and float-files read.
MESSAGE [CNS]: /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
               structures/it1/CROSS4_1.float: 150 atom pairs swapped
MESSAGE [CNS]: /Users/Pusiek/Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
               structures/it1/CROSS4_2.float: 158 atom pairs swapped
MESSAGE [CNS]: CNS output files have been copied to /Users/Pusiek/Desktop/ARIA/
               TESTING_CROSSTALK/WORK4/run7/structures/refine/cns.
MESSAGE [CNS]: Output of solvent-refinement protocols copied.
MESSAGE [CNS]: Solvent refinement done.
  Selected naming system XPLOR has 80% match with atom names.
Error: Not linking atom B.1001 .CA (chemAtom selection dismissed)
Error: Not linking atom B.1001 .HA1 (chemAtom selection dismissed)
Error: Not linking atom B.1001 .HA2 (chemAtom selection dismissed)
Error: Not linking atom B.1001 .HA3 (chemAtom selection dismissed)
Error: Not linking atom B.1001 .C (chemAtom selection dismissed)
Error: Not linking atom B.1001 .O (chemAtom selection dismissed)
Error: Not linking atom B.1003 .N (chemAtom selection dismissed)
Error: Not linking atom B.1003 .HN (chemAtom selection dismissed)
Error: Not linking atom B.1003 .CA (chemAtom selection dismissed)
Error: Not linking atom B.1003 .HA (chemAtom selection dismissed)
Error: Not linking atom B.1003 .CB (chemAtom selection dismissed)
Error: Not linking atom B.1003 .HB1 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .HB2 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .SG (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C20 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H21 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H22 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C19 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O19 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .N18 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H18 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C17 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C16 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C14 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H14 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .S17 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O72 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O73 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O71 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C15 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H15 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C13 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H13 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C12 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .N11 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .N10 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C9 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C8 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H8 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C6 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .S6 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O62 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O63 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O61 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C7 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H7 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C5 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H5 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C4 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .N3 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H3 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C2 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .O2 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .C1 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H11 (chemAtom selection dismissed)
Error: Not linking atom B.1003 .H12 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .N (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HN (chemAtom selection dismissed)
Error: Not linking atom B.1017 .CA (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HA (chemAtom selection dismissed)
Error: Not linking atom B.1017 .CB (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HB1 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HB2 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .CG (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HG1 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HG2 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .CD (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HD1 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HD2 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .NE (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HE (chemAtom selection dismissed)
Error: Not linking atom B.1017 .CZ (chemAtom selection dismissed)
Error: Not linking atom B.1017 .NH1 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HH11 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HH12 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .NH2 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HH21 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .HH22 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .C (chemAtom selection dismissed)
Error: Not linking atom B.1017 .O (chemAtom selection dismissed)
Error: Not linking atom B.1017 .NT (chemAtom selection dismissed)
Error: Not linking atom B.1017 .H1 (chemAtom selection dismissed)
Error: Not linking atom B.1017 .H2 (chemAtom selection dismissed)
  Reading model 1...
  Error: no mapping found for ('B', 1001, ' ', 'C') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'CA') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'HA1') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'HA2') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'HA3') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'O') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C1') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C12') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C13') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C14') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C15') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C16') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C17') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C19') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C2') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C20') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C4') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C5') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C6') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C7') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C8') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C9') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'CA') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'CB') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H11') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H12') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H13') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H14') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H15') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H18') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H21') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H22') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H3') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H5') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H7') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H8') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HA') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HB1') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HB2') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HN') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N10') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N11') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N18') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N3') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O19') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O2') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O61') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O62') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O63') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O71') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O72') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O73') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'S17') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'S6') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'SG') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'C') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CA') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CB') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CD') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CG') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CZ') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'H1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'H2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HA') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HB1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HB2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HD1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HD2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HE') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HG1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HG2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH11') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH12') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH21') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH22') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HN') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'N') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NE') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NH1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NH2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NT') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'O') (models 1)
  Reading model 2...
  Error: no mapping found for ('B', 1001, ' ', 'C') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'CA') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'HA1') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'HA2') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'HA3') (models 1)
  Error: no mapping found for ('B', 1001, ' ', 'O') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C1') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C12') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C13') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C14') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C15') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C16') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C17') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C19') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C2') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C20') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C4') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C5') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C6') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C7') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C8') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'C9') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'CA') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'CB') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H11') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H12') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H13') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H14') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H15') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H18') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H21') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H22') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H3') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H5') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H7') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'H8') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HA') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HB1') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HB2') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'HN') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N10') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N11') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N18') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'N3') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O19') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O2') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O61') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O62') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O63') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O71') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O72') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'O73') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'S17') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'S6') (models 1)
  Error: no mapping found for ('B', 1003, ' ', 'SG') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'C') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CA') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CB') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CD') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CG') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'CZ') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'H1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'H2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HA') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HB1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HB2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HD1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HD2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HE') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HG1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HG2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH11') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH12') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH21') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HH22') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'HN') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'N') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NE') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NH1') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NH2') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'NT') (models 1)
  Error: no mapping found for ('B', 1017, ' ', 'O') (models 1)
MESSAGE [Protocol]: CCPN export: PDB files exported.
start generating output :  ccp.molecule.MolStructure.StructureEnsemble
start generating output :  ccp.nmr.Nmr.NmrProject
start generating output :  ccp.nmr.NmrCalc.NmrCalcStore
start generating output :  ccpnmr.NameMapping.NameMappingStore
MESSAGE [Protocol]: CCPN project saved.
MESSAGE [Protocol]: finished.
MESSAGE [Analyser]: Running CNS analyses for iteration 1.
MESSAGE [CNS]: Preparing analysis script: wellordered.inp
MESSAGE [CNS]: Preparing analysis script: minimize.inp
MESSAGE [CNS]: Preparing analysis script: rmsave.inp
MESSAGE [CNS]: Preparing analysis script: print_noes.inp
MESSAGE [CNS]: Preparing analysis script: ensemble_rmsd.inp
MESSAGE [CNS]: Preparing analysis script: rmsd.inp
MESSAGE [CNS]: Preparing analysis script: print_geom.inp
MESSAGE [CNS]: Preparing analysis script: print_dih.inp
MESSAGE [CNS]: Preparing analysis script: print_coup.inp
MESSAGE [CNS]: Preparing analysis script: print_sani.inp
MESSAGE [CNS]: Preparing analysis script: noe_violations.inp
MESSAGE [CNS]: Preparing analysis script: cop.inp
MESSAGE [CNS]: Preparing analysis script: energy.inp
MESSAGE [CNS]: Starting analyses...
MESSAGE [CNS]: CNS Analysis output-files copied.
MESSAGE [CNS]: Analyses done. Results are in /Users/Pusiek/Desktop/ARIA/
               TESTING_CROSSTALK/WORK4/run7/structures/it1/analysis
MESSAGE [Analyser]: Running CNS analyses for water refinement.
MESSAGE [StructureEnsemble]: Reading PDB files ...
WARNING [StructureEnsemble]: Atom not found in structure 0 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/refine/CROSS4_1_water.pdb): [segid=   
                             B, residue_number=1003, name=H].
WARNING [StructureEnsemble]: Atom not found in structure 0 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/refine/CROSS4_1_water.pdb): [segid=   
                             B, residue_number=1014, name=HG].
WARNING [StructureEnsemble]: Atom not found in structure 1 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/refine/CROSS4_2_water.pdb): [segid=   
                             B, residue_number=1003, name=H].
WARNING [StructureEnsemble]: Atom not found in structure 1 (/Users/Pusiek/
                             Desktop/ARIA/TESTING_CROSSTALK/WORK4/run7/
                             structures/refine/CROSS4_2_water.pdb): [segid=   
                             B, residue_number=1014, name=HG].
MESSAGE [StructureEnsemble]: PDB files read.
MESSAGE [CNS]: Preparing analysis script: wellordered.inp
MESSAGE [CNS]: Preparing analysis script: minimize.inp
MESSAGE [CNS]: Preparing analysis script: rmsave.inp
MESSAGE [CNS]: Preparing analysis script: print_noes.inp
MESSAGE [CNS]: Preparing analysis script: ensemble_rmsd.inp
MESSAGE [CNS]: Preparing analysis script: rmsd.inp
MESSAGE [CNS]: Preparing analysis script: print_geom.inp
MESSAGE [CNS]: Preparing analysis script: print_dih.inp
MESSAGE [CNS]: Preparing analysis script: print_coup.inp
MESSAGE [CNS]: Preparing analysis script: print_sani.inp
MESSAGE [CNS]: Preparing analysis script: noe_violations.inp
MESSAGE [CNS]: Preparing analysis script: cop.inp
MESSAGE [CNS]: Preparing analysis script: energy.inp
MESSAGE [CNS]: Starting analyses...
MESSAGE [CNS]: CNS Analysis output-files copied.
MESSAGE [CNS]: Analyses done. Results are in /Users/Pusiek/Desktop/ARIA/
               TESTING_CROSSTALK/WORK4/run7/structures/refine/analysis
MESSAGE [Project]: Temporary directory "/Users/Pusiek/Desktop/ARIA/TESTING_CROSS
                   TALK/TEMP4/aria_temp.tmpaiSvxa1306003137" removed.
MESSAGE [Project]: ARIA run completed at Sat May 21 21:04:53 2011

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