docu update and added examples

docker/README.md

@@ -47,6 +47,27 @@ speed things up (via the option `--profiles`). This only works if you also
 provide SEQRES as an input and the master sequence for each profile must match
 one of the SEQRES sequences.
 
+Structure Processing
+--------------------
+
+Structures are processed with the MOLecular ChecKer 
+([molck](https://openstructure.org/docs/dev/mol/alg/molalg/?highlight=molck#ost.mol.alg.Molck))
+before scoring. In detail:
+
+* Non-standard residues are mapped to their standard counterparts if possible
+  (e.g. Phospho-Tyrosine to Tyrosine or Seleno-Methionine to Methionine etc.).
+  Mapping information is derived from the 
+  [component dictionary](http://www.wwpdb.org/data/ccd)
+* Hydrogen atoms are stripped
+* Atoms with zero occupancy are stripped
+* Everything except the 20 standard proteinogenic amino acids is stripped
+  (after potential mapping of non-standard residues above)
+* Unknown atoms are stripped, i.e. atoms that are not expected based on the
+  [component dictionary](http://www.wwpdb.org/data/ccd).
+* Chains are potentially renamed, i.e. if a chain name is ' ', it gets
+  assigned a valid chain name.
+
+
 <a name="qmeanpull"></a>Obtain the image (Docker `pull`)
 --------------------------------------------------------
 
@@ -147,6 +168,56 @@ so scoring simplifies to:
 singularity run -B <PATH_TO_LOCAL_UNICLUST>:/uniclust30 -B <PATH_TO_LOCAL_QMTL>:/qmtl qmean_container.sif run_qmean.py model.pdb  --seqres seqres.fasta
 ```
 
+Results
+-------
+
+Results are json formatted. For each model there is an entry with following 
+keys:
+
+* chains: Contains the ATOMSEQ/SEQRES mapping for each chain. The ATOMSEQ is 
+  extracted from the structure, SEQRES is provided by the user. If SEQRES is not 
+  provided => SEQRES == ATOMSEQ
+* original_name: Filename of the input model
+* preprocessing: Summarizes the outcome of input structure processing described 
+  above
+* scores: Model specific scores. No matter what scoring method you're running 
+  (QMEAN [1] /QMEANDisCo [2] /QMEANBrane [3]), you have two keys: 
+  "local_scores" and "global_scores". While the data in "global_scores" 
+  calculates values according [1], the "local_scores" are method dependent. 
+  For "global_scores" you get another dictionary with keys:
+
+  * "acc_agreement_norm_score"
+  * "acc_agreement_z_score"
+  * "avg_local_score" (mode dependent)
+  * "avg_local_score_error" (only set for [2])
+  * "cbeta_norm_score"
+  * "cbeta_z_score"
+  * "interaction_norm_score"
+  * "interaction_z_score"
+  * "packing_norm_score"
+  * "packing_z_score"
+  * "qmean4_norm_score"
+  * "qmean4_z_score"
+  * "qmean6_norm_score"
+  * "qmean6_z_score"
+  * "ss_agreement_norm_score"
+  * "ss_agreement_z_score"
+  * "torsion_norm_score"
+  * "torsion_z_score"
+
+  For "local_scores" you get another dictionary with chain names as keys and 
+  lists with local scores as value. The local score lists have the same length 
+  as the according SEQRES (ATOMSEQ if SEQRES is not given as an input). 
+  The location of a residue in SEQRES determines the location of its local score 
+  in the score list.
+
+
+Examples
+--------
+
+Example data to run all available scoring functions are available in the
+qmean_qmeandisco_example and qmeanbrane_example directory.
+
 
 [comment]: <> ( LocalWords:  QMEANDisCo mmCIF JSON GitLab DBeacons cd OST )
 [comment]: <> ( LocalWords:  schwede qmean sha )

docker/qmean_qmeandisco_example/README.md

+Run QMEAN/QMEANDisCo
+====================
+
+The simplest you can do is simply run QMEAN on the provided model:
+
+```terminal
+sudo docker run --workdir $(pwd) -v $(pwd):$(pwd) -v <PATH_TO_LOCAL_UNICLUST>:/uniclust30 registry.scicore.unibas.ch/schwede/qmean:4.2.0 run_qmean.py model.pdb --method QMEAN
+```
+
+However, if possible, you should add the SEQRES sequence which is available in 
+targets.fasta:
+
+```terminal
+sudo docker run --workdir $(pwd) -v $(pwd):$(pwd) -v <PATH_TO_LOCAL_UNICLUST>:/uniclust30 registry.scicore.unibas.ch/schwede/qmean:4.2.0 run_qmean.py model.pdb --method QMEAN --seqres targets.fasta
+```
+The directory contains pre-computed profiles that match the 
+sequences in targets.fasta. To speed things up, you can provide them as argument:
+
+sudo docker run --workdir $(pwd) -v $(pwd):$(pwd) -v <PATH_TO_LOCAL_UNICLUST>:/uniclust30 registry.scicore.unibas.ch/schwede/qmean:4.2.0 run_qmean.py model.pdb --method QMEAN --seqres targets.fasta --profiles query_hhblits_one.a3m query_hhblits_two.a3m
+
+Normally, the container creates a temporary directory to store intermediate 
+results. If you want to investigate them, or access the sequence profiles,
+you can provide a working dir as argument. A directory gets created in the 
+working dir for each unique SEQRES named after the md5 hash of the SEQRES:
+
+```terminal
+sudo docker run --workdir $(pwd) -v $(pwd):$(pwd) -v <PATH_TO_LOCAL_UNICLUST>:/uniclust30 registry.scicore.unibas.ch/schwede/qmean:4.2.0 run_qmean.py model.pdb --method QMEAN --seqres targets.fasta --profiles query_hhblits_one.a3m query_hhblits_two.a3m --workdir my_workdir
+```
+
+So far we only computed the QMEAN scoring function. QMEANDisCo includes 
+structural information and significantly improves prediction performance 
+of per-residue scores. QMEANDisCo is the default value of the --method
+argument. We nevertheless explicitely specify it here. QMEANDisCo adds
+the additonal requirement of the QMTL (QMEAN Template Library) which needs
+to be mounted.
+
+```terminal
+sudo docker run --workdir $(pwd) -v $(pwd):$(pwd) -v <PATH_TO_LOCAL_UNICLUST>:/uniclust30 -v <PATH_TO_LOCAL_QMTL>:/qmtl registry.scicore.unibas.ch/schwede/qmean:4.2.0 run_qmean.py model.pdb --method QMEANDisCo --seqres targets.fasta --profiles query_hhblits_one.a3m query_hhblits_two.a3m --workdir my_workdir
+```
+

docker/qmean_qmeandisco_example/my_workdir/0e5b599c5303c996e3a760708e8cd90a/accpro_in

+7
+VLSP.ADKTNVKAAWAK.VGNHAADFGAEALERMFMSFPSTKTYFSHF.D......LG.........HNSTQVKGHG...........KKVADALTKAVGH...LDTL...PDALSDLSDL...HAHKLRVDPVNFKLLSHCLLVTLAAHLPGDFTPSVHASLDKFLASVSTVLTSKYR
+ILTS.NYNYTFNTFFSK.FSSNSYSIFSYSLSIILFFYPHTNTYFSHFNY......LI.........PFSSPFNNHLSTFIFLFSXXXXXVMGGVEDDVEK...IENM...KEGIIRISEM...NELNMRVEKEKLKIMEKKIIVV.................................
+.LSD.GEWQLVLNVWGK.VEADLAGHGQAVLISLCQGLESRKEEKKRD.P......AHACVSSRRSLFVSQDLLFHS...........DAFLVSLGHRSFLAPVSGEN...GQSQKTQPAH...HAQHHRQPWNTEKFISDAIIQVLQSKHAGDFGAEAQAAMKKALELFRNDIAAKYK
+.......MACPAKFWEENVVPDAAEHGKNILIRLYKEDPAALGFFPKY.K......DI....PVSELGNNADVKEQG...........AVVVKALGELLKL...KGQH...ESQLHAMAES...HKNTYKIPVEYFPKIFKITDAYLQEKVGAAYA.AIQAAMNVAFDQIADGLKTQYQ
+.FEKDDFCYSLQKSFDV.ILRNSSPFYTRFYQKLLERRPDFKNLFSN..T......NF.........D......QQG...........EKLVSMIQYAIDR...LAIL...QKIKTELINLGKRHV.SYGVREEDYQDTGMVLLETLEESLGDEWTQNLKENWQLAITEVASLMI....
+.VPP.KQFRLLDRSLRR.VVDARLPLATHFYGRLFAAHPALRPLFPT..D......LT................AQQ...........RKFEDMLVVLVSG...LTVP...DGVAGALRQLAVSHI.GYGAKPEHYPVVAEVLMDSLRTLPGAGLLPEELGAWSGLLDTMVYVLV....
+.LTP.RERQIVKDTWAL.AYKNSKSVGVELFIQLFTTYPHHQQKFPSF.KNVPLSEMK.........LGNKKLEAHA...........TNVMYSLATLVDN...LEDVECLIELCSKIGEN...H.LRRKVEQQAFLDVKTVLMKLLKEKLGSSLTPQGEEAWNKTLDLANKCIFQAM.

docker/qmean_qmeandisco_example/my_workdir/0e5b599c5303c996e3a760708e8cd90a/accpro_out

+query_hhblits_fastaalg
+VLSPADKTNVKAAWAKVGNHAADFGAEALERMFMSFPSTKTYFSHFDLGHNSTQVKGHGKKVADALTKAVGHLDTLPDALSDLSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPGDFTPSVHASLDKFLASVSTVLTSKYR
+eeeeeeee-ee--ee--eeee---e--ee---------e-------eeeeee---e-eeee-----ee------e--ee--e-------eee-ee--ee----------eee--ee---e--e--ee--eee-ee--eeee

docker/qmean_qmeandisco_example/my_workdir/0e5b599c5303c996e3a760708e8cd90a/query_hhblits.fasta

+>0e5b599c5303c996e3a760708e8cd90a
+VLSPADKTNVKAAWAKVGNHAADFGAEALERMFMSFPSTKTYFSHFDLGHNSTQVKGHGKKVADALTKAVGHLDTLPDALSDLSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPGDFTPSVHASLDKFLASVSTVLTSKYR

docker/qmean_qmeandisco_example/my_workdir/0e5b599c5303c996e3a760708e8cd90a/query_hhblits.hhm

+HHsearch 1.5
+NAME  trg0
+FAM   
+COM   /usr/local/bin/hhmake -i my_workdir/0e5b599c5303c996e3a760708e8cd90a/query_hhblits.a3m -o my_workdir/0e5b599c5303c996e3a760708e8cd90a/query_hhblits.hhm 
+DATE  Mon May  3 12:00:43 2021
+LENG  141 match states, 141 columns in multiple alignment
+
+FILT  122 out of 921 sequences passed filter (-id 90 -cov 0 -qid 0 -qsc -20 -diff 100)
+NEFF  8.2 
+SEQ
+>ss_pred PSIPRED predicted secondary structure
+CCCHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHCCCHHCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHCCCCHHHHHH
+HHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHCC
+>ss_conf PSIPRED confidence values
+9999999999999998724778899999998865481101203358889888677899999999999998262584789999999887641899244663
+48999999997689999999999999999999999986409
+>Consensus
+xltxxexxxixxswxxvxxxxxxxgxxxxxxLFxxxPxxxxxFxxfxxxxxxxxlxxhxxxvmxxlxxxVxxlddxxxxlxxLxxxHxxxxxvxxxxfxx
+xxxxllxxlxxxlgxxftxexxxAWxkxxxxvxxxmxxxyx
+>trg0
+VLSPADKTNVKAAWAKVGNHAADFGAEALERMFMSFPSTKTYFSHFDLGHNSTQVKGHGKKVADALTKAVGHLDTLPDALSDLSDLHAHKLRVDPVNFKL
+LSHCLLVTLAAHLPGDFTPSVHASLDKFLASVSTVLTSKYR
+>tr|A0A146QLZ2|A0A146QLZ2_FUNHE Hemoglobin subunit alpha-2 (Fragment) OS=Fundulus heteroclitus OX=8078 PE=4 SV=1
+ILTSNYNYTFNTFFSKFSSNSYSIFSYSLSIILFFYPHTNTYFSHFnYLIPFSSPFNNHLstfiflfsxxxXXVMGGVEDDVEKIENMKEGIIRISEMNE
+LNMRVEKEKLKIMEKKIIVV---------------------------------
+>tr|M3YM80|M3YM80_MUSPF Myoglobin OS=Mustela putorius furo OX=9669 GN=MB PE=3 SV=1
+-LSDGEWQLVLNVWGKVEADLAGHGQAVLISLCQGLESRKEEKKRDPAHacvssrrslFVSQDLLFHSDAFLVSLGHRSFLapvSGENGQSQKTQPAHHA
+QHHRQPWNTEKFISDAIIQVLQSKHAGDFGAEAQAAMKKALELFRNDIAAKYK
+>tr|A0A1C4HD01|A0A1C4HD01_PROAN Myoglobin (Fragment) OS=Protopterus annectens OX=7888 GN=Mb6a PE=2 SV=1
+------MACPAKFWEEnVVPDAAEHGKNILIRLYKEDPAALGFFPKYKDIpvselGNNADVKEQGAVVVKALGELLKLKGQHESQLHAMAESHKNTYKIP
+VEYFPKIFKITDAYLQEKVGAAYA-AIQAAMNVAFDQIADGLKTQYQ
+>tr|A0A2M9XZJ9|A0A2M9XZJ9_9LEPT Uncharacterized protein OS=Leptospira sp. JW2-C-A2 OX=2023182 GN=CH361_15930 PE=3 SV=1
+-FEKdDFCYSLQKSFDVILRNSSPFYTRFYQKLLERRPDFKNLFSN-TNFD------QQGEKLVSMIQYAIDRLAILQKIKTELINLgkrHV-SYGVREE
+DYQDTGMVLLETLEESLGDEWTQNLKENWQLAITEVASLMI----
+>tr|A0A0D1EGS4|A0A0D1EGS4_9RHOB Vhb protein OS=Jannaschia aquimarina OX=935700 GN=vhb PE=3 SV=1
+-VPPKQFRLLDRSLRRVVDARLPLATHFYGRLFAAHPALRPLFPT-DLT-------AQQRKFEDMLVVLVSGLTVPDGVAGALRQLavsHI-GYGAKPEH
+YPVVAEVLMDSLRTLPGAGLLPEELGAWSGLLDTMVYVLV----
+>tr|A0A2P8Y2J0|A0A2P8Y2J0_BLAGE Uncharacterized protein OS=Blattella germanica OX=6973 GN=C0J52_23039 PE=3 SV=1
+-LTPRERQIVKDTWALAYKNSKSVGVELFIQLFTTYPHHQQKFPSFKnvplseMKLGNKKLEAHATNVMYSLATLVDNLEDVeclIELCSKIGENH-LRR
+KVEQQAFLDVKTVLMKLLKEKLGSSLTPQGEEAWNKTLDLANKCIFQAM-
+#
+NULL   3706	5728	4211	4064	4839	3729	4763	4308	4069	3323	5509	4640	4464	4937	4285	4423	3815	3783	6325	4665	
+HMM    A	C	D	E	F	G	H	I	K	L	M	N	P	Q	R	S	T	V	W	Y	
+       M->M	M->I	M->D	I->M	I->I	D->M	D->D	Neff	Neff_I	Neff_D
+       0	*	*	0	*	0	*	*	*	*	
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+
+L 2    *	6944	5314	*	3623	*	*	5875	*	783	2605	5283	*	*	*	5779	5712	4670	5597	*	2
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+
+S 3    6173	*	5797	4789	*	*	7226	*	*	*	6770	4907	5079	*	6643	1707	923	6705	*	*	3
+       0	*	*	*	*	*	0	8024	0	1099	
+
+P 4    2570	*	2713	2580	7049	6618	6701	5839	4303	4873	6578	5168	2673	5326	7303	3032	4893	*	*	*	4
+       16	6473	*	0	*	*	0	8037	1019	1099	
+
+A 5    2651	6672	3859	2161	5949	4287	5555	6786	3719	5072	5675	4007	*	4377	3318	4832	4926	5171	*	6787	5
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+G 18   3449	6533	4072	3180	6040	4344	5449	6127	4320	4022	4848	4504	*	5248	3243	2817	4486	4746	7111	3780	18
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+
+K 127  3439	6839	6169	3771	*	5760	5340	4556	1147	4133	*	4804	*	3897	6851	5482	4296	5341	6916	*	127
+       0	*	*	*	*	*	*	8292	0	0	
+
+F 128  1900	*	*	*	2882	5858	*	6686	*	1757	5558	*	*	*	*	*	4669	2620	6304	4725	128
+       0	*	*	*	*	*	*	8292	0	0	
+
+L 129  6843	*	*	*	2661	6726	*	4286	*	1529	4713	*	*	*	6665	*	4716	3931	5576	1981	129
+       0	*	*	*	*	*	*	8247	0	0	
+
+A 130  2606	*	2501	4370	*	2723	6913	6807	4094	5919	*	3657	*	4674	5086	3056	3479	6789	*	*	130
+       0	*	*	*	*	*	*	8247	0	0	
+
+S 131  2856	6972	5970	4013	3657	5809	6958	3503	5380	2852	5975	6827	*	5255	4977	4729	4473	2352	6641	4352	131
+       0	*	*	*	*	*	*	8247	0	0	
+
+V 132  4353	6193	*	*	4609	*	6571	1871	*	3082	3501	*	*	6742	*	*	5840	1427	7068	*	132
+       0	*	*	*	*	*	*	8134	0	0	
+
+S 133  1887	4780	6571	6207	4946	4898	*	4707	6932	4899	5121	5936	*	5044	5257	2368	3515	3153	*	5159	133
+       0	*	*	*	*	*	*	8134	0	0	
+
+T 134  2841	*	3413	3162	*	4351	5502	6908	4185	6953	*	2764	6869	5096	5218	2589	3727	4576	7000	6800	134
+       0	*	*	*	*	*	*	8134	0	0	
+
+V 135  2114	7065	4730	6030	4759	4568	4729	3753	5267	3674	5760	6164	*	5546	5833	4905	3313	2398	*	5779	135
+       0	*	*	*	*	*	*	8096	0	0	
+
+L 136  5846	5743	*	*	*	*	*	2872	*	1993	1114	*	*	*	*	*	6446	3568	*	5773	136
+       0	*	*	*	*	*	*	8014	0	0	
+
+T 137  3285	*	4723	6173	5522	5173	*	2892	2362	3415	3766	6313	*	5143	4833	3963	3336	4296	*	6699	137
+       0	*	*	*	*	*	*	7868	0	0	
+
+S 138  3693	5661	5491	2640	*	4698	3555	*	3842	*	*	5482	*	3505	4634	1869	4342	5630	*	4921	138
+       0	*	*	*	*	*	*	6984	0	0	
+
+K 139  2732	*	*	5182	*	2587	*	5382	2500	*	*	5400	*	2634	4271	3364	5085	3862	*	5459	139
+       0	*	*	*	*	*	*	6638	0	0	
+
+Y 140  *	*	4967	4220	4171	*	*	*	5282	2652	5473	*	*	*	*	*	*	*	*	618	140
+       0	*	*	*	*	*	*	6497	0	0	
+
+R 141  4140	4046	*	*	*	*	1784	*	2025	*	*	4243	4109	4046	3128	*	4039	*	*	*	141
+       0	*	*	0	*	*	*	5099	0	0	
+
+//

docker/qmean_qmeandisco_example/my_workdir/a225288f4fa08d5d9a27eb335bcc8866/accpro_in

+7
+VHLTGEEKSGLTALWAK..V..N..VEEIGGEALGRLLVVYPWTQRFFEHFGDLS...TADAVMKNPKVKKHGQKVLASFGEGLKH...LD...NLKGTF...A....TLSELHCD...KLHVDPENFRLLGNVLVVVLARHFGKEFTPELQTAYQKVVAGVANALAHKYH
+..........VLNVWGK..VEAD..LAGHGQAVLISLCQGLESRKEEKKRDPAHACVSSRRSLFVSQDLLFHSDAFLVSLGHRSFLAPVSG...ENGQSQ...K....TQPAHHAQ...HHRQPWNTEKFISDAIIQVLQSKHAGDFGAEAQAAMKKALELFRNDIAAKY.
+.VLSAADKNNVKGIFTK..IAGH..AEEYGAETLERMFITYPPTKTYVDPVNFKL...LG.....QC......FLVVVAIHHPAAL...TP...EVHASL...D....KFLC...........................................................
+...TNTQARLLSRSLRR..I..SENGAPLARSFYAELFSAHPEVRPMFHS..DLS...............TQYAKFEDMLVVLVAD...VL...NPGVILRPLQ....DLAKRHV....EYGVTREMYPIVGDIMMRTLRTLDAAPLTGDELEAWDVLLGRVNAFL.....
+..LTADELERVQNSWKVVME..N..AEENGMFIFKTFLLKH.NYFPYFKAFANTP...L.EELEENQAFRNHANNIIQALDNVILN...LEDELTIQREL...T....ALGKMHG....KKKISEQQFQELKICILEILDNEFK..LPEDDLQAWSKTLNN..........
+...............IK..D..D..IAKVGIFTFIGLFESHPDIKHAFVSFRGLQ....PKELNNSSVLRAHALRVMTTVDKCLFR...FD...NLEKVE...E....LMKSLGCRHGQSYQVVHQHLDLMAPHFNYAIKHNLKDQWSPELESAWDKLFKLMIH.......
+.DFTDTQIDTIRSTWPI..L..ACDMVDIGSKVFLKIFIDEPKLKYAFPSFSDME....ENELLRHPPFIDHVTRFMQIIDYLVEN...LD...QQNSDF...HQALLMLGAKHAT...YPGFQVSHFTVFNKALLEVWESAIGEEFIPEVQNCWTQLFAYIMRYIVQ...

docker/qmean_qmeandisco_example/my_workdir/a225288f4fa08d5d9a27eb335bcc8866/accpro_out

+query_hhblits_fastaalg
+VHLTGEEKSGLTALWAKVNVEEIGGEALGRLLVVYPWTQRFFEHFGDLSTADAVMKNPKVKKHGQKVLASFGEGLKHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVVVLARHFGKEFTPELQTAYQKVVAGVANALAHKYH
+eeee-eee-------e--eeeee--e--------eeee-eeee-ee--e------eeeeeee-------e-eee------ee---eeee-ee--e-ee--e--e---e---e---e---ee--ee--e---e---ee--ee-eeee

docker/qmean_qmeandisco_example/my_workdir/a225288f4fa08d5d9a27eb335bcc8866/query_hhblits.fasta

+>a225288f4fa08d5d9a27eb335bcc8866
+VHLTGEEKSGLTALWAKVNVEEIGGEALGRLLVVYPWTQRFFEHFGDLSTADAVMKNPKVKKHGQKVLASFGEGLKHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVVVLARHFGKEFTPELQTAYQKVVAGVANALAHKYH

docker/qmean_qmeandisco_example/my_workdir/a225288f4fa08d5d9a27eb335bcc8866/query_hhblits.hhm

+HHsearch 1.5
+NAME  trg1
+FAM   
+COM   /usr/local/bin/hhmake -i my_workdir/a225288f4fa08d5d9a27eb335bcc8866/query_hhblits.a3m -o my_workdir/a225288f4fa08d5d9a27eb335bcc8866/query_hhblits.hhm 
+DATE  Mon May  3 12:00:56 2021
+LENG  146 match states, 146 columns in multiple alignment
+
+FILT  114 out of 1028 sequences passed filter (-id 90 -cov 0 -qid 0 -qsc -20 -diff 100)
+NEFF  8.2 
+SEQ
+>ss_pred PSIPRED predicted secondary structure
+CCCCHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHCCHHHHHHHHCCCCCHHHHHHCCHHHHHHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHCCCCH
+HHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHC
+>ss_conf PSIPRED confidence values
+9888888999999886425895789999988643801577874128999156741394457778999999998872744268999999998755329996
+7577678999999999809989989999999999999999886609
+>Consensus
+xxLTxxexxxixxsWxxvxxxxxgxxxxxrlFxxxPxxxxxFxxfxxxxxxxxlxxxxxlxxhxxxvmxxlxxxvxxldxxxxxlxxLxxxHxxxxxvxx
+xxfxxlxxxllxxLxxxlgxxftxexxxAWxkxxxxixxxmxxxyx
+>trg1
+VHLTGEEKSGLTALWAKVNVEEIGGEALGRLLVVYPWTQRFFEHFGDLSTADAVMKNPKVKKHGQKVLASFGEGLKHLDNLKGTFATLSELHCDKLHVDP
+ENFRLLGNVLVVVLARHFGKEFTPELQTAYQKVVAGVANALAHKYH
+>tr|M3YM80|M3YM80_MUSPF Myoglobin OS=Mustela putorius furo OX=9669 GN=MB PE=3 SV=1
+----------VLNVWGKVeaDLAGHGQAVLISLCQGLESRKEEKKRDPAHAcvsSRRSLFVSQDLLFHSDAFLVSLGHRSFLapvSGENGQSQKTQPAHH
+AQHHRQPWNTEKFISDAIIQVLQSKHAGDFGAEAQAAMKKALELFRNDIAAKY-
+>tr|G3UU32|G3UU32_MELGA Uncharacterized protein OS=Meleagris gallopavo OX=9103 GN=LOC100539006 PE=3 SV=1
+-VLSAADKNNVKGIFTKIagHAEEYGAETLERMFITYPPTKTYVDPVNFKLLG-----QC------FLVVVAIHHPAALTPEVHASLDKFLC--------
+------------------------------------------------
+>tr|A0A1I3HEN0|A0A1I3HEN0_9RHOB Nitric oxide dioxygenase OS=Jannaschia pohangensis OX=390807 GN=SAMN04488095_0565 PE=3 SV=1
+---TNTQARLLSRSLRRISenGAPLARSFYAELFSAHPEVRPMFHS--DLS------------TQYAKFEDMLVVLVADVLNPGVILrplQDLAKRHV-E
+YGVTREMYPIVGDIMMRTLRTLDAAPLTGDELEAWDVLLGRVNAFL-----
+>tr|E0VN28|E0VN28_PEDHC Globin CTT-VIIB-8 precursor, putative OS=Pediculus humanus subsp. corporis OX=121224 GN=8236247 PE=3 SV=1
+--LTADELERVQNSWKVvmENAEENGMFIFKTFLLKH-NYFPYFKAFANTPL-EELEENQAFRNHANNIIQALDNVILNLEdelTIQRELTALGKMHG-K
+KKISEQQFQELKICILEILDNEFK--LPEDDLQAWSKTLNN----------
+>tr|V4CJX8|V4CJX8_LOTGI Uncharacterized protein (Fragment) OS=Lottia gigantea OX=225164 GN=LOTGIDRAFT_63395 PE=3 SV=1
+---------------IKDDIAKVGIFTFIGLFESHPDIKHAFVSFRGLQ-PKELNNSSVLRAHALRVMTTVDKCLFRFDNLEKVEELMKSLGCRhgqSYQ
+VVHQHLDLMAPHFNYAIKHNLKDQWSPELESAWDKLFKLMIH-------
+>tr|K1QMA9|K1QMA9_CRAGI Cytoglobin-2 OS=Crassostrea gigas OX=29159 GN=CGI_10025547 PE=3 SV=1
+-DFTDTQIDTIRSTWPILAcdMVDIGSKVFLKIFIDEPKLKYAFPSFSDME-ENELLRHPPFIDHVTRFMQIIDYLVENLDQQNSDFHqallMLGAKHAT
+YPGFQVSHFTVFNKALLEVWESAIGEEFIPEVQNCWTQLFAYIMRYIVQ---
+#
+NULL   3706	5728	4211	4064	4839	3729	4763	4308	4069	3323	5509	4640	4464	4937	4285	4423	3815	3783	6325	4665	
+HMM    A	C	D	E	F	G	H	I	K	L	M	N	P	Q	R	S	T	V	W	Y	
+       M->M	M->I	M->D	I->M	I->I	D->M	D->D	Neff	Neff_I	Neff_D
+       0	*	*	0	*	0	*	*	*	*	
+V 1    *	*	*	*	*	*	*	*	*	*	*	1658	*	*	*	*	*	550	*	*	1
+       0	*	*	*	*	*	*	2079	0	0	
+
+H 2    4168	*	3937	5255	4998	2950	3531	3756	3660	*	3986	*	5148	*	4765	2288	5199	3433	*	*	2
+       0	*	*	*	*	*	*	6366	0	0	
+
+L 3    *	*	*	*	3115	*	*	4624	*	437	4879	*	*	*	*	*	*	4606	5050	*	3
+       0	*	*	*	*	*	*	7261	0	0	
+
+T 4    *	6368	4902	5056	*	5980	*	5943	*	*	6622	6990	*	6137	6464	1743	862	*	*	*	4
+       0	*	*	*	*	*	*	8064	0	0	
+
+G 5    2439	*	2728	2756	6990	4501	*	6534	4497	5762	*	4351	2924	5596	5324	3428	4612	*	*	5013	5
+       18	6326	*	0	*	*	*	8064	1024	0	
+
+E 6    2673	6508	3283	2495	5450	6806	4762	*	3929	6495	5024	3668	*	3893	2903	5195	4991	6104	6012	7045	6
+       0	*	*	*	*	*	*	8078	0	0	
+
+E 7    6128	*	2526	1584	6356	*	4845	6195	6717	*	*	5617	*	1793	5598	*	6983	5291	*	4462	7
+       0	*	*	*	*	*	*	8078	0	0	
+
+K 8    3919	6356	*	*	*	*	*	2766	1321	4253	*	5309	6531	*	2971	*	6717	2749	*	*	8
+       0	*	*	*	*	*	*	8078	0	0	
+
+S 9    2229	6475	3487	3057	4708	6657	5984	3985	3392	6870	*	5505	*	4078	3859	4015	4102	6594	*	4194	9
+       0	*	*	*	*	*	*	8078	0	0	
+
+G 10   2556	4893	6195	5072	*	6738	6495	3348	6657	1554	6661	5505	*	5992	4719	5380	3214	4649	*	5239	10
+       0	*	*	*	*	*	*	8078	0	0	
+
+L 11   4804	*	*	*	5499	*	*	1330	*	2370	*	*	*	*	*	*	*	1511	*	*	11
+       0	*	*	*	*	*	*	8173	0	0	
+
+T 12   4388	*	6896	4377	6173	6791	5987	*	3274	3429	*	5419	*	2386	1614	5665	4473	4189	*	*	12
+       0	*	*	*	*	*	*	8173	0	0	
+
+A 13   3364	*	3344	3358	*	5043	5696	6311	3262	5474	*	3197	6477	5457	4445	2107	3624	*	*	5987	13
+       0	*	*	*	*	*	*	8173	0	0	
+
+L 14   4467	*	*	*	5379	5572	*	3607	*	3793	5937	4497	*	*	*	1385	2324	3153	*	*	14
+       0	*	*	*	*	*	*	8173	0	0	
+
+W 15   6844	*	*	*	2168	5590	*	*	*	5219	*	*	*	*	*	6689	*	*	512	6604	15
+       0	*	*	*	*	*	*	8173	0	0	
+
+A 16   2390	*	3741	3858	*	3176	5737	*	3215	6753	6120	3966	5715	3852	4360	2997	4337	5108	*	*	16
+       15	6634	*	1000	1000	*	*	8181	1000	0	
+
+K 17   3189	*	6515	4334	*	5048	5957	3950	1907	2648	5032	6155	6594	3839	5218	4951	4025	4693	*	6898	17
+       107	3810	*	1000	1000	*	*	8181	1677	0	
+
+V 18   4245	*	*	5108	5379	6918	*	2144	4527	2154	4257	*	6786	*	6572	*	6077	1752	6978	*	18
+       571	1614	*	1054	948	*	*	8181	4325	0	
+
+N 19   3620	*	2808	3519	5743	4382	5692	6641	4416	4179	6679	2700	*	4405	3540	3540	6710	6537	5944	3811	19
+       804	1227	*	1098	908	*	*	8181	4871	0	
+
+V 20   3096	5777	6592	6077	7127	4801	*	4496	2645	2580	4300	4738	5196	5074	4409	3471	4296	4576	5716	5017	20
+       69	4418	*	858	1158	*	*	8181	1430	0	
+
+E 21   3537	*	3047	2245	6004	4448	*	5255	3446	5164	6938	3901	4434	6672	4378	4231	3834	4291	*	5579	21
+       0	*	*	*	*	*	*	8188	0	0	
+
+E 22   3963	*	3351	2841	5278	3276	*	5456	4012	4493	*	4369	4182	3817	4252	3793	3763	4541	6570	6165	22
+       38	5277	*	1000	1000	*	*	8188	1185	0	
+
+I 23   4408	*	6491	6818	2799	*	3564	2481	*	4042	7022	3225	*	*	*	6501	3409	2652	6730	3709	23
+       0	*	*	*	*	*	*	8188	0	0	
+
+G 24   2349	5781	*	*	4537	813	*	*	*	6786	*	*	6602	*	5360	4597	4491	4973	*	6389	24
+       28	5689	*	598	1560	*	*	8188	1172	0	
+
+G 25   2667	5627	4997	3857	6600	5710	5252	4779	4495	4249	4641	5297	4225	3985	3389	3989	4029	2931	*	*	25
+       13	6839	*	0	*	*	*	8188	1000	0	
+
+E 26   3683	*	3838	2335	5592	*	4263	4940	5051	3734	*	3295	*	4548	4081	3375	4051	4244	*	5056	26
+       0	*	*	*	*	*	*	8248	0	0	
+
+A 27   3122	4842	*	*	2003	6655	*	3602	*	2404	4208	*	*	*	*	4565	5263	2494	*	5670	27
+       0	*	*	*	*	*	*	8248	0	0	
+
+L 28   6655	*	*	*	1685	*	*	5016	*	1747	4108	*	*	*	*	*	*	4856	6155	2036	28
+       29	6155	7392	0	*	*	*	8248	1074	0	
+
+G 29   3836	5442	4416	3283	6393	6009	5358	3001	4118	2364	4729	5831	5913	5127	4596	4751	3643	4012	*	6993	29
+       13	6852	*	4087	87	*	0	8333	1000	1000	
+
+R 30   5395	5424	5519	5895	6613	6563	6150	3655	2432	4819	*	4591	5913	5583	1373	3762	5046	6595	*	*	30
+       0	*	*	*	*	*	0	8333	0	1000	
+
+L 31   6554	*	*	*	2837	*	*	3739	*	755	3728	*	*	*	5991	*	5950	5258	5249	5505	31
+       14	*	6650	*	*	*	0	8333	0	1000	
+
+L 32   *	5913	*	*	442	*	*	6198	*	2636	6586	*	*	*	5915	6526	*	5377	*	6521	32
+       0	*	*	*	*	*	0	8292	0	1175	
+
+V 33   3952	6299	4962	2049	6236	*	6974	4090	3693	4703	*	3963	*	3729	4434	3860	2864	4443	*	6038	33
+       0	*	*	*	*	*	0	8292	0	1175	
+
+V 34   3855	5969	2990	3760	4577	5081	6603	3447	4344	2889	4238	4820	*	4305	4282	5116	3953	3924	*	6981	34
+       0	*	*	*	*	*	0	8308	0	1175	
+
+Y 35   3093	6856	3563	4314	3224	*	2346	*	6655	5912	*	3716	*	6950	5519	4965	*	5282	6025	2120	35
+       14	*	6705	*	*	602	1551	8308	0	1175	
+
+P 36   7003	*	*	5210	*	6586	6234	6471	6318	*	*	6487	251	5966	5317	5298	*	*	*	*	36
+       0	*	*	*	*	896	1112	8299	0	1096	
+
+W 37   3981	*	2776	2156	4498	4111	5054	5779	5649	5171	*	4283	6687	4084	4019	3194	4719	6688	5084	*	37
+       0	*	*	*	*	*	0	8566	0	1000	
+
+T 38   3309	*	6623	6600	5116	6025	6358	4028	*	2305	5744	6793	6533	*	5918	4241	1827	3807	6339	3556	38
+       0	*	*	*	*	*	0	8584	0	1000	
+
+Q 39   5540	6566	*	5152	5352	6624	4844	5036	1908	3488	6790	5574	5503	2336	2642	5830	4836	5550	*	*	39
+       16	6533	*	2000	415	*	0	8584	1058	1000	
+
+R 40   3491	*	4200	3685	*	5010	6873	4115	3310	6918	6751	3650	3519	3661	3266	3156	3627	*	*	5630	40
+       22	*	6025	*	*	*	0	8584	0	1000	
+
+F 41   5570	*	*	4871	3164	*	4731	5284	3979	2244	4379	6590	*	*	5153	4396	6841	4595	*	1684	41
+       0	*	*	*	*	567	1622	8547	0	1190	
+
+F 42   *	*	*	*	293	*	*	5216	5918	4778	*	*	6025	*	*	*	*	5655	6293	4166	42
+       60	*	4614	*	*	*	0	8584	0	1000	
+
+E 43   4801	*	3756	3610	6258	4211	5340	*	2529	5634	6676	5028	2139	6741	4594	2799	5350	5209	*	6721	43
+       61	*	4606	*	*	2336	318	8485	0	1502	
+
+H 44   4591	5709	4889	7069	4533	3294	3224	5442	2858	5543	*	3238	4677	4510	3580	3032	4295	5807	*	*	44
+       555	4059	1948	0	*	1234	799	8432	1626	1895	
+
+F 45   *	*	5446	*	747	6313	5985	3472	*	3195	3103	*	*	*	*	*	*	4754	*	*	45
+       197	4654	3507	1742	512	2819	220	8123	1197	4230	
+
+G 46   3700	*	3208	5203	5010	3500	*	*	2469	4902	5967	4263	4739	6323	3698	3118	3412	5048	5658	*	46
+       58	*	4656	*	*	100	3902	8029	0	4365	
+
+D 47   4155	*	1702	3812	6590	3119	5244	6547	4609	5440	6802	2716	5577	5672	4631	4863	4992	5703	*	6405	47
+       42	7207	5502	1000	1000	1459	652	8558	1000	1525	
+
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+       0	*	*	*	*	*	*	8327	0	0	
+
+V 137  4983	*	*	*	3642	6056	*	1631	*	2572	4348	*	*	*	*	6512	*	1668	7058	*	137
+       0	*	*	*	*	*	*	8237	0	0	
+
+A 138  1991	4357	*	7112	5100	4690	*	4685	*	3597	4779	6704	*	4290	4714	2238	4781	3321	*	5688	138
+       0	*	*	*	*	*	*	8237	0	0	
+
+N 139  2640	*	3897	2821	*	3941	6713	6600	4844	4897	*	3198	*	4625	4111	3157	3552	4601	6583	5562	139
+       0	*	*	*	*	*	*	8237	0	0	
+
+A 140  2500	*	3742	4695	4877	6147	4153	4279	4882	3953	*	*	*	*	3945	4288	2996	2417	*	5212	140
+       0	*	*	*	*	*	*	7716	0	0	
+
+L 141  6256	5975	*	*	4794	*	*	3075	*	1453	1337	*	*	*	*	*	*	4183	*	*	141
+       0	*	*	*	*	*	*	7718	0	0	
+
+A 142  2437	*	4889	4002	*	4693	*	2541	5058	5224	*	4441	4814	3960	4942	3739	2623	4785	*	*	142
+       0	*	*	*	*	*	*	6626	0	0	
+
+H 143  2963	*	*	3347	4989	5030	5228	*	3702	*	*	3845	*	3767	*	1950	4992	2869	*	4729	143
+       0	*	*	*	*	*	*	6266	0	0	
+
+K 144  2382	4996	*	4525	*	4805	*	*	1477	4655	*	*	4765	2701	4912	4714	*	4758	*	*	144
+       0	*	*	*	*	*	*	5727	0	0	
+
+Y 145  *	*	*	*	4513	*	3493	4866	*	*	*	*	*	*	*	*	*	*	4484	343	145
+       0	*	*	*	*	*	*	5415	0	0	
+
+H 146  *	3720	*	*	*	*	2191	*	2842	3879	*	3824	*	*	1558	*	3517	*	*	*	146
+       0	*	*	0	*	*	*	4320	0	0	
+
+//

docker/qmean_qmeandisco_example/out.json

+{"qmean_version": "4.2.0", "created": "2021-05-03T12:00:43", "method": "QMEANDisCo", "seqres_uploaded": [{"name": "A", "sequence": "VLSPADKTNVKAAWAKVGNHAADFGAEALERMFMSFPSTKTYFSHFDLGHNSTQVKGHGKKVADALTKAVGHLDTLPDALSDLSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPGDFTPSVHASLDKFLASVSTVLTSKYR"}, {"name": "C", "sequence": "VLSPADKTNVKAAWAKVGNHAADFGAEALERMFMSFPSTKTYFSHFDLGHNSTQVKGHGKKVADALTKAVGHLDTLPDALSDLSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPGDFTPSVHASLDKFLASVSTVLTSKYR"}, {"name": "B", "sequence": "VHLTGEEKSGLTALWAKVNVEEIGGEALGRLLVVYPWTQRFFEHFGDLSTADAVMKNPKVKKHGQKVLASFGEGLKHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVVVLARHFGKEFTPELQTAYQKVVAGVANALAHKYH"}, {"name": "D", "sequence": "VHLTGEEKSGLTALWAKVNVEEIGGEALGRLLVVYPWTQRFFEHFGDLSTADAVMKNPKVKKHGQKVLASFGEGLKHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVVVLARHFGKEFTPELQTAYQKVVAGVANALAHKYH"}], "qmtl_version": "2021-03-25", "error_log": "", "info_log": "User defined workdir: my_workdir\nUse UniClust30: /uniclust30/uniclust30_2018_08\nUse compound library with creation date 2021-04-28\nUse precomputed a3m file (SEQRES md5 hash: 0e5b599c5303c996e3a760708e8cd90a)\nUse precomputed a3m file (SEQRES md5 hash: a225288f4fa08d5d9a27eb335bcc8866)\n", "models": {"model_001": {"chains": {"A": {"atomseq": "VLSPADKTNVKAAWAKVGNHAADFGAEALERMFMSFPSTKTYFSHFDLGHNSTQVKGHGKKVADALTKAVGHLDTLPDALSDLSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPGDFTPSVHASLDKFLASVSTVLTSKYR", "seqres": "VLSPADKTNVKAAWAKVGNHAADFGAEALERMFMSFPSTKTYFSHFDLGHNSTQVKGHGKKVADALTKAVGHLDTLPDALSDLSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPGDFTPSVHASLDKFLASVSTVLTSKYR"}, "C": {"atomseq": "VLSPADKTNVKAAWAKVGNHAADFGAEALERMFMSFPSTKTYFSHFDLGHNSTQVKGHGKKVADALTKAVGHLDTLPDALSDLSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPGDFTPSVHASLDKFLASVSTVLTSKYR", "seqres": "VLSPADKTNVKAAWAKVGNHAADFGAEALERMFMSFPSTKTYFSHFDLGHNSTQVKGHGKKVADALTKAVGHLDTLPDALSDLSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPGDFTPSVHASLDKFLASVSTVLTSKYR"}, "B": {"atomseq": "VHLTGEEKSGLTALWAKVNVEEIGGEALGRLLVVYPWTQRFFEHFGDLSTADAVMKNPKVKKHGQKVLASFGEGLKHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVVVLARHFGKEFTPELQTAYQKVVAGVANALAHKYH", "seqres": "VHLTGEEKSGLTALWAKVNVEEIGGEALGRLLVVYPWTQRFFEHFGDLSTADAVMKNPKVKKHGQKVLASFGEGLKHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVVVLARHFGKEFTPELQTAYQKVVAGVANALAHKYH"}, "D": {"atomseq": "VHLTGEEKSGLTALWAKVNVEEIGGEALGRLLVVYPWTQRFFEHFGDLSTADAVMKNPKVKKHGQKVLASFGEGLKHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVVVLARHFGKEFTPELQTAYQKVVAGVANALAHKYH", "seqres": "VHLTGEEKSGLTALWAKVNVEEIGGEALGRLLVVYPWTQRFFEHFGDLSTADAVMKNPKVKKHGQKVLASFGEGLKHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVVVLARHFGKEFTPELQTAYQKVVAGVANALAHKYH"}}, "original_name": "model.pdb", "preprocessing": {"molck_log": "removing atoms with zero occupancy\n --> removed 0 atoms with zero occupancy\nremoving hydrogen atoms\n --> removed 0 hydrogen atoms\n_.HEM1 is not a standard amino acid --> removed \n_.HEM2 is not a standard amino acid --> removed \n_.HEM3 is not a standard amino acid --> removed \n_.HEM4 is not a standard amino acid --> removed \n", "atomsRemoved": 172, "residuesRemoved": 4, "chainsRemoved": 1, "chain_name_mapping": {"A": "A", "C": "C", "B": "B", "D": "D"}}, "scores": {"local_scores": {"A": [0.55, 0.746, 0.794, 0.827, 0.817, 0.846, 0.813, 0.811, 0.816, 0.866, 0.803, 0.838, 0.859, 0.822, 0.834, 0.734, 0.703, 0.674, 0.751, 0.79, 0.735, 0.702, 0.786, 0.856, 0.878, 0.868, 0.829, 0.903, 0.902, 0.828, 0.806, 0.859, 0.879, 0.815, 0.809, 0.839, 0.849, 0.817, 0.856, 0.812, 0.809, 0.83, 0.845, 0.802, 0.796, 0.843, 0.821, 0.817, 0.814, 0.77, 0.703, 0.809, 0.817, 0.792, 0.841, 0.798, 0.841, 0.805, 0.872, 0.787, 0.786, 0.855, 0.847, 0.815, 0.878, 0.861, 0.829, 0.8, 0.894, 0.863, 0.846, 0.814, 0.847, 0.817, 0.811, 0.844, 0.83, 0.821, 0.876, 0.869, 0.834, 0.809, 0.853, 0.837, 0.802, 0.826, 0.801, 0.8, 0.718, 0.713, 0.795, 0.736, 0.831, 0.839, 0.848, 0.842, 0.859, 0.892, 0.812, 0.856, 0.895, 0.867, 0.816, 0.869, 0.863, 0.843, 0.838, 0.853, 0.847, 0.863, 0.87, 0.828, 0.839, 0.817, 0.819, 0.833, 0.824, 0.797, 0.785, 0.805, 0.826, 0.797, 0.853, 0.865, 0.863, 0.835, 0.823, 0.877, 0.879, 0.878, 0.826, 0.885, 0.871, 0.804, 0.822, 0.866, 0.821, 0.758, 0.71, 0.487, 0.452], "C": [0.508, 0.744, 0.778, 0.806, 0.808, 0.828, 0.786, 0.817, 0.832, 0.86, 0.794, 0.825, 0.823, 0.812, 0.842, 0.782, 0.796, 0.695, 0.761, 0.795, 0.72, 0.703, 0.822, 0.873, 0.874, 0.876, 0.841, 0.906, 0.902, 0.831, 0.81, 0.857, 0.876, 0.816, 0.813, 0.838, 0.84, 0.81, 0.855, 0.798, 0.791, 0.823, 0.841, 0.799, 0.791, 0.834, 0.812, 0.806, 0.802, 0.77, 0.675, 0.81, 0.826, 0.797, 0.845, 0.806, 0.853, 0.803, 0.881, 0.797, 0.796, 0.865, 0.869, 0.829, 0.874, 0.855, 0.808, 0.765, 0.881, 0.855, 0.842, 0.765, 0.804, 0.788, 0.777, 0.785, 0.804, 0.793, 0.843, 0.847, 0.812, 0.821, 0.834, 0.817, 0.784, 0.808, 0.791, 0.758, 0.677, 0.692, 0.789, 0.721, 0.813, 0.817, 0.835, 0.854, 0.863, 0.902, 0.812, 0.857, 0.898, 0.863, 0.802, 0.873, 0.865, 0.828, 0.842, 0.841, 0.818, 0.851, 0.863, 0.796, 0.827, 0.806, 0.791, 0.828, 0.81, 0.803, 0.788, 0.811, 0.836, 0.797, 0.832, 0.859, 0.864, 0.831, 0.805, 0.867, 0.868, 0.858, 0.818, 0.867, 0.853, 0.776, 0.795, 0.844, 0.793, 0.725, 0.681, 0.376, 0.428], "B": [0.519, 0.498, 0.682, 0.797, 0.797, 0.732, 0.754, 0.742, 0.764, 0.796, 0.792, 0.783, 0.808, 0.809, 0.799, 0.823, 0.802, 0.822, 0.802, 0.803, 0.743, 0.794, 0.845, 0.889, 0.878, 0.843, 0.91, 0.904, 0.899, 0.814, 0.898, 0.887, 0.839, 0.811, 0.839, 0.851, 0.822, 0.86, 0.819, 0.752, 0.841, 0.855, 0.78, 0.816, 0.87, 0.799, 0.827, 0.848, 0.797, 0.814, 0.846, 0.817, 0.858, 0.85, 0.794, 0.794, 0.855, 0.849, 0.817, 0.875, 0.818, 0.808, 0.826, 0.888, 0.802, 0.815, 0.872, 0.858, 0.846, 0.834, 0.832, 0.826, 0.736, 0.794, 0.775, 0.729, 0.725, 0.757, 0.736, 0.725, 0.781, 0.751, 0.842, 0.826, 0.85, 0.866, 0.834, 0.86, 0.848, 0.779, 0.834, 0.807, 0.804, 0.743, 0.746, 0.821, 0.764, 0.84, 0.826, 0.835, 0.792, 0.869, 0.892, 0.785, 0.869, 0.894, 0.896, 0.831, 0.856, 0.863, 0.861, 0.839, 0.857, 0.859, 0.882, 0.787, 0.837, 0.889, 0.885, 0.818, 0.83, 0.862, 0.818, 0.805, 0.778, 0.833, 0.804, 0.813, 0.858, 0.841, 0.748, 0.755, 0.852, 0.857, 0.829, 0.84, 0.87, 0.884, 0.781, 0.826, 0.846, 0.828, 0.744, 0.718, 0.563, 0.44], "D": [0.457, 0.457, 0.633, 0.791, 0.796, 0.741, 0.76, 0.755, 0.779, 0.808, 0.803, 0.797, 0.811, 0.811, 0.798, 0.811, 0.788, 0.818, 0.81, 0.818, 0.751, 0.798, 0.841, 0.879, 0.885, 0.844, 0.903, 0.897, 0.892, 0.813, 0.883, 0.879, 0.842, 0.811, 0.83, 0.854, 0.815, 0.852, 0.814, 0.75, 0.827, 0.847, 0.776, 0.806, 0.86, 0.832, 0.833, 0.845, 0.797, 0.815, 0.851, 0.83, 0.857, 0.852, 0.798, 0.804, 0.857, 0.842, 0.818, 0.868, 0.816, 0.816, 0.82, 0.888, 0.813, 0.819, 0.872, 0.86, 0.859, 0.831, 0.82, 0.824, 0.745, 0.788, 0.779, 0.753, 0.739, 0.777, 0.754, 0.742, 0.781, 0.76, 0.852, 0.835, 0.855, 0.877, 0.852, 0.863, 0.858, 0.787, 0.826, 0.798, 0.815, 0.755, 0.716, 0.8, 0.766, 0.844, 0.828, 0.832, 0.791, 0.871, 0.884, 0.789, 0.861, 0.893, 0.903, 0.829, 0.863, 0.871, 0.862, 0.841, 0.855, 0.857, 0.883, 0.782, 0.829, 0.876, 0.872, 0.813, 0.827, 0.867, 0.832, 0.816, 0.788, 0.848, 0.814, 0.816, 0.854, 0.831, 0.774, 0.774, 0.85, 0.858, 0.841, 0.836, 0.861, 0.873, 0.793, 0.834, 0.856, 0.836, 0.76, 0.74, 0.629, 0.459]}, "global_scores": {"qmean4_norm_score": 0.709, "qmean4_z_score": -1.632, "qmean6_norm_score": 0.71, "qmean6_z_score": -1.402, "interaction_norm_score": -0.022, "interaction_z_score": 0.35, "cbeta_norm_score": -0.005, "cbeta_z_score": -2.281, "packing_norm_score": -0.468, "packing_z_score": 2.241, "torsion_norm_score": -0.11, "torsion_z_score": -1.964, "ss_agreement_norm_score": 0.777, "ss_agreement_z_score": 1.765, "acc_agreement_norm_score": 0.592, "acc_agreement_z_score": -1.117, "avg_local_score": 0.813, "avg_local_score_error": 0.053}}}}}
\ No newline at end of file