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Changeset 13:c0e71cb2bd1b (2022-10-12)

Previous changeset 12:7fbec959cf2b (2022-09-16) Next changeset 14:d00e15139065 (2023-02-28)

Commit message:
planemo upload for repository https://github.com/usegalaxy-au/tools-au commit 830b5bbf9c5375e714e1b7b9a3e8eec1e584e6b2

modified:
alphafold.xml
gen_extra_outputs.py

diff -r 7fbec959cf2b -r c0e71cb2bd1b alphafold.xml
--- a/alphafold.xml Fri Sep 16 06:14:06 2022 +0000
+++ b/alphafold.xml Wed Oct 12 22:25:20 2022 +0000

@@ -2,7 +2,7 @@
     <description> - AI-guided 3D structural prediction of proteins</description>
     <macros>
       <token name="@TOOL_VERSION@">2.1.2</token>
-      <token name="@VERSION_SUFFIX@">3</token>
+      <token name="@VERSION_SUFFIX@">4</token>
     </macros>
     <edam_topics>
       <edam_topic>topic_0082</edam_topic>

diff -r 7fbec959cf2b -r c0e71cb2bd1b gen_extra_outputs.py
--- a/gen_extra_outputs.py Fri Sep 16 06:14:06 2022 +0000
+++ b/gen_extra_outputs.py Wed Oct 12 22:25:20 2022 +0000

[

@@ -35,6 +35,7 @@
             action="store_true"
         )
         parser.add_argument(
+            "-m",
             "--multimer",
             help="parse output from AlphaFold multimer",
             action="store_true"
@@ -51,6 +52,12 @@
     def __init__(self, settings: Settings):
         self.settings = settings

+    def get_model_key(self, ix):
+        """Return json key for model index."""
+        if self.settings.is_multimer:
+            return f'model_{ix}_multimer'
+        return f'model_{ix}'
+
     @property
     def ranking_debug(self) -> str:
         return f'{self.settings.workdir}/ranking_debug.json'
@@ -110,7 +117,7 @@
             pklfile = model_pkls[i]
             with open(pklfile, 'rb') as fp:
                 data = pickle.load(fp)
-            plddts[f'model_{i+1}'] = [
+            plddts[self.context.get_model_key(i+1)] = [
                 float(f'{x:.2f}')
                 for x in data['plddt']
             ]
@@ -121,20 +128,25 @@
     """generates the output data we are interested in creating"""
     def __init__(self, loader: FileLoader):
         self.loader = loader
+        self.context = loader.context

     def gen_conf_scores(self):
         mapping = self.loader.get_model_mapping()
         scores = self.loader.get_conf_scores()
         ranked = list(scores.items())
         ranked.sort(key=lambda x: x[1], reverse=True)
-        return {f'model_{mapping[name]}': score
-                for name, score in ranked}
+        return {
+            self.context.get_model_key(mapping[name]): score
+            for name, score in ranked
+        }

     def gen_residue_scores(self) -> Dict[str, List[float]]:
         mapping = self.loader.get_model_mapping()
         model_plddts = self.loader.get_model_plddts()
-        return {f'model_{mapping[name]}': plddts
-                for name, plddts in model_plddts.items()}
+        return {
+            self.context.get_model_key(mapping[name]): plddts
+            for name, plddts in model_plddts.items()
+        }

class OutputWriter:

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/model_confidence_scores.tsv
--- a/test-data/multimer_output/model_confidence_scores.tsv Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

@@ -1,5 +0,0 @@
-model_1 0.95
-model_2 0.94
-model_4 0.94
-model_3 0.94
-model_5 0.93

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/msas/A/bfd_uniclust_hits.a3m
--- a/test-data/multimer_output/msas/A/bfd_uniclust_hits.a3m Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,2272 +0,0 @@\n->chain_A\n-MVLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR\n->tr|A0A1K0GGD5|A0A1K0GGD5_RAT Globin d1 OS=Rattus norvegicus GN=Glnd1 PE=3 SV=1\n------------------------MYGLEKEp-R------------ETEGClsrKLPSNLQRSSAPWRLHGFQNLLERSQGA--------QRAKPG------------HGAHSHSSVKMAL--SQTDH------------------rlvL\n->tr|F6QUQ8|F6QUQ8_XENTR Uncharacterized protein OS=Xenopus tropicalis OX=8364 PE=3 SV=1\n--HWTAEEKAAITSVWQKV--NLEQDGHEALTSISLTFISPLdvvwAYFKG----------AAHNK---------IKFCFNIELKQISLSFHARWKNQNPEQKLERLGEVLVIVLASKLGTAFTPQIQGAWEKFVAVLVDALSQGYN\n->ERR1712144_198951\n-HESLWKRQVRG---evfLGESRPE-VrRDRRRSSG-qDAGGLPPDQTYFSHWaDLSPDSSQVKKHGGVIMGAVGEAVGKIDDIVGAVSNLSSCMPSSSEWTLPTS-------------------------------------------\n->tr|A0A096M318|A0A096M318_POEFO Uncharacterized protein OS=Poecilia formosa PE=3 SV=1\n-VNH-KHDELII---tgvFFTS-------VSECVP-pVRNIYRQTTNSIENIgNFKngetfLTNPPVALYVVNMVEFTSKPLMSL-PLNGFYGILDFLKA--KRKNPNGGKLLADCLTIVIASKMGS-gFTPEIQATFQKFLAVVVSALGKQYH\n->ERR1719244_1811598\n---WSDDETKAIQMIWNSVD--VNELGPAALRRCLLVYPWTQRYFGKFgDIATPTAimqnpGVAQHGITVMNGLKLAGGPGGGPGNQPGGQQELWQRGKQQGQQQLWQQGQHGGKQRGqqQRQGQq-PSPRQSX------------------\n->ERR1719167_1707907\n-VEWTDFERATIQDIFAKMP--YEEVGPAALARGLIVYPWTQRYFGNFgnLYSAStilvNPLIAKHGTTILHGLDRAMKNMDNIKETYAELSVLHSEKLHVDPDNFRLVSDCLTIVVAGKMGKDFTGEVQAAFQKFLAVVVSALGRHHH\n->tr|A0A146QLZ2|A0A146QLZ2_FUNHE Hemoglobin subunit alpha-2 (Fragment) OS=Fundulus heteroclitus OX=8078 PE=4 SV=1\n-IILTSNYNYTFNTFFSKFSSNSYSIFSYSLSIILFFYPHTNTYFSHFnYLIPFSSPFNNHLstfiflfsxxxXXVMGGVEDDVEKIENMKEGIIRISEMNELNMRVEKEKLKIMEKKIIVV---------------------------------\n->tr|A0A147ASE9|A0A147ASE9_FUNHE Cytoglobin (Fragment) OS=Fundulus heteroclitus PE=3 SV=1\n-EPLSDSEREIIQDTWGHVYKNCEDVGVSVLIRFFVNFPSAKQYFSQFQdMedpeeMEQSSQLRQHACRVMNAINTVVENLNDPEKVSSvlaLVGKAHAMKHKVEPIYFKILSGVILEVLSEDFPDFFTADVQLVWTKLMGALYWHVTGAY-\n->tr|L8HUF7|L8HUF7_9CETA Hemoglobin subunit beta (Fragment) OS=Bos mutus OX=72004 GN=M91_21159 PE=3 SV=1\n--YLTLEKKATVIDLWSKM--RVAEVGPDTVgrqvFKLLVVYPSTQRFFDYFgDCPLLIygqCFTffvsrhrfllfilvflCFKEDKMMYCFLKQFKKIKK------MIAKRNISK---------YKLRLIWVASHQYFGKEFTPEFQAACQKVVAGVVNALTYKYH\n->tr|A0A2Y9DG99|A0A2Y9DG99_TRIMA myoglobin OS=Trichechus manatus latirostris OX=127582 GN=LOC101351845 PE=4 SV=1\n-MALSDGEWQLVLNVWGKVEADIAGHGLEVLISLFKGHPETLEKFDKFkHLKseeemKACEDLKKHGVTVLTALGGILKKKGHHQAEIQPLAQSHATKHKIPVKYLEFISEAIIHVLQSKHPGDFGADAQGAMSKALELFRNAMAANYK\n->tr|M3YM80|M3YM80_MUSPF Myoglobin OS=Mustela putorius furo OX=9669 GN=MB PE=3 SV=1\n-MGLSDGEWQLVLNVWGKVEADLAGHGQAVLISLCQGLESRKEEKKRDpAHAcvssrrslFVSQDLLFHSDAFLVSLGHRSFLapvSGENGQSQKTQPAHHAQHHRQPWNTEKFISDAIIQVLQSKHAGDFGAEAQAAMKKALELFRNDIAAKYK\n->tr|A0A1C4HDU6|A0A1C4HDU6_PROAN Myoglobin (Fragment) OS=Protopterus annectens OX=7888 GN=Mb6b PE=2 SV=1\n--------MACPAKFWEEnVVPDAAEHGKNILIRLYKEDPAAQGFFSKYkDTPvselGNNADVKEQGAVVVKALGELLKLKGQHESQLHAMAESHKNTYKIPVEYFPKIFKITDAYLHEKVGAVYA-AIQAAMNVAFDQIADGLKTQYQ\n->tr|Q9Y0D5|Q9Y0D5_MYXGL Hemoglobin OS=Myxine glutinosa GN=Hb PE=2 SV=1\n--RTTEGERAAVRASWAVLMKDYEHAGVQILDKFFKANPAAKPFFTKMkDLHtledlASSADARWHVERIIQAVNFAVINIEDREklsNKFVKLSQDHIEEFHVtDPQYFMILSQTILDEVEKR-NGGLSGEGKSGWHKVMTIICKMLKSKY-\n->ERR1711977_634702\n---WTDAERAAISSVWGKID--VGEIGPQALGRLLIVYPWTQRHFSSFgNLSTpaailGNPKVAAHGKTVMAGLERAVKNMDDIKSAYSDLSRCTPRSCMWIPTTSGSWLNAspcvwlpsldvrPSTLMSRRpGRSSWLwssppwadsTTEGLKTHHNQIICSSFL-----\n->tr|Q9U6L6|Q9U6L6_MYXGL Hemoglobin OS=Myxine glutinosa OX=7769 GN=Hb PE=2 SV=1\n--TLSEGDKKAIRESWPQIYKNFEQNSLAVLLEFLKKFPKAQDSFPKFsakkSHLEQDPAVKLQAEVIINAVNHTIGLMDKEaamKKYLKDLSTKHSTEFQVNPDMFKELSAVFVSTMGGK----------AAYEKLFSIIATLLRSTYD\n->ERR1719474_978995\n----------------------------------LLQSSWKQ--FRT----------------------------------FASLSGIRQEELGAGCQHQDLP----------QIQHHLWISEPSTFQQL-------------\n->ERR1719336_830457\n------------------------------------------------------------------------------SINPQSTVDLGAQYISATPLNYKNHQDIYNSLLSNG------VLVPANVSLI-------------\n->tr|B7QI99|B7QI99_IXOSC Globin, putative OS=Ixodes scapularis OX=6945 GN=80416'..b'gdekeeaiqgFEVLLEEIGGLHRAiVPNFVPEHFIKFLAVLPTAIVTTICdkreeimpESDREMLLELWKKISAFMGFHLDAG--\n->KNS7NT10metaT_FD_contig_41_844412_length_214_multi_3_in_0_out_0_1 # 3 # 212 # -1 # ID=205324_1;partial=11;start_type=Edge;rbs_motif=None;rbs_spacer=None;gc_cont=0.619\n---IPPKLAVLIREKWQAFLEKfptREQAGEAIYDSFMEEAPSLRPLFKTP--------RSVFGLRFIASLTNLMAVRPAGVTEEagGNHGF-----------------------PAPRLGG--------------------------\n->tr|E5SHC1|E5SHC1_TRISP Uncharacterized protein OS=Trichinella spiralis GN=Tsp_03845 PE=3 SV=1\n--SLSAGELKLLRWLWKQMKQVHQgLASAKLFQIIFATCPEIKRFFGLAKVS----------------DEKALIDerMRKhmlilqASKLIILFQIISSa-----------------------------------------------------\n->SRR5690606_9602430 \n--------------------------YRAFYPILYSSVSGAQELFEATVG-TDNRKMLQILAKLFG----FISNVNhSSEFMKsdAFIerGKYYA-DHGISETMMRGFSSALVLTLRRTLGELFTISHVRAWGIFLDTISHAL-----\n->SRR5581483_1589235 \n----------DIKESFHRILEQKQAVTHLFFTVALGSGHEARLLIWETEG-----------------AGCSVESTDPPQWLC------------PPFTIYAQFTNDLLQALREFHGADWNQELMEQWRMTIERVGQIIFSACR\n->SRR5262249_34977875 \n-------------------LEQKQAVTHLFFTVALSGCHEARLIFWGTEG-----------------AGHSGEFFSSPQMLC------------APLAMYAQFTNDLLRALREFHGADWNPELTEQWRMAIERVGQAIFATYR\n->SRR3954454_18132641 \n-----------------------WRDADRPAWAALNADPEVREFFDR--------PLTrpeADASldrfrsdLAARGWGWWAIELTATGE---------------------LIGMAGLDPTE--DDIP-VAGVEMGWRlarAHWGHGYATEA----\n->SRR3954470_12875293 \n-----------------------WRADDLDAWAAINADPQVRAFLGG--------VLDrgqAAESirrfrtaLAARGWGWWAVELTATGE---------------------LIGIAGLDPVD--EGLP-FDGVEIGWRlarWAWGRGYATEA----\n->tr|A0A1Q9EV88|A0A1Q9EV88_SYMMI Uncharacterized protein OS=Symbiodinium microadriaticum GN=AK812_SmicGene4882 PE=4 SV=1\n-----------------------SAFKMEVFETFFATCEQSQEYLKASNA-----KLQFIAGRILDI---MTDMFRTPQSAVkdiSALGLLHA-GYGVREELIQPFVTAFMTAVKNAC----------------------------\n->tr|S9TGR2|S9TGR2_9TRYP Uncharacterized protein OS=Strigomonas culicis OX=28005 GN=STCU_11951 PE=4 SV=1 \n----------TLEGCWQLLELrpqGLEEIAQAMYFYLLSHNRQLQSYFYGI-------DMEEQGRALVRMLCSTVHTYGRTqtecdpvawsnfEGYLVEMGARHR-SYGVGDNVFHEMRDAFFQQFPHFVDAnSWRI-TCREWHTLWDTIIRLLQQG--\n->tr|A0A0A2NAV4|A0A0A2NAV4_ALCFA Uncharacterized protein OS=Alcaligenes faecalis OX=511 GN=JT27_01100 PE=4 SV=1\n---VTDAQRDIIKTAAPLLASGDKALTTYFYELILRDSPPMSPLASQ-------------------------------------IANNHL-ALQIQPEHDPMMGTCQLQAVREELIVRMTgNKLIDGWVAAYQQLSNLLIEA--\n->SRR3954463_13473713 \n--RVTPDDLKHVQRSWAKLCDRRESLLAELT-VTFQSNPALQ--C----------DACCRAEWLLCAGEELVELLPAPSTLASRARVLgDRWPDPLTAPSFEIDGRAWMAAATRCSS-MWSDTIEMAWRQAWLLLSDVLA----\n->ERR1711890_22380\n-MHLSDTEKSAVVSSWSNVNS---SLLDSVLLQLVQENADMRAAMSRGDLAedsiREQETFKADVTKLTCCITKLVTRLGNTGEVSScpATCLKNC-P-YLQPKHVPLFISSFCD------KLELTEDAKKGWKFIMEKTAERI-----\n->tr|A0A0B2VKC9|A0A0B2VKC9_TOXCA Uncharacterized protein OS=Toxocara canis GN=Tcan_09473 PE=4 SV=1\n---ISPQGRDIIVNCFENS---HADIGNRICMRVFERRSDYQRFILALGKE----KWSWVTNTLRDFIEEVVLRIDDLAKideLSRKYGEDHVelKPFGFKPDFWVSLADAMIVeCVVLDMASHQPTDTVAAWSQLVSLMFSSIRDGY-\n->ERR1700761_7028990 \n--PLDEEALRIVRHSAGRLTYVTDDFIDWLHREGVALSPEVGHSVAG--------EGWPFCERMAQALLWV-ALTDQPAGvaagVLRRVGADNW-RDGFPDAEYVSVVQALVRVLRGLSGAAQIPAMASAWISCFQWMQPYLLIG--\n->tr|A0A2A6D1B3|A0A2A6D1B3_PRIPA Uncharacterized protein OS=Pristionchus pacificus GN=PRIPAC_35146 PE=4 SV=1\n--TLNHQQRKLIKNGYDSWRKKsCISSGRWVHSFVSSKDDRLKEIMEGNEE-----TTRIHEETITHLLDMAVESLESLDDsLGPLLISytgpqgvFEE-KDGFDRLYWSRVSEGMCQLARNFPSKANKYETVCAWRIVVLFICNKIELGF-\n->tr|A0A0N5AH18|A0A0N5AH18_9BILA Uncharacterized protein OS=Syphacia muris PE=4 SV=1\n--SLTEKQKQLIKIGYKKWSEStTVTVGEWVYQYIFHKFPSVKGKFAKDEK-----SLAENQRRITDIIEMAVESVDSLDDsLGSFLVSyssengfLGE-SEGFDRGYWEIVSEALCQLSRHFPVKSHKSDTVLAWRIVILFVINKIEYGF-\n->tr|A0A0G4IA00|A0A0G4IA00_9ALVE Uncharacterized protein OS=Chromera velia CCMP2878 OX=1169474 GN=Cvel_12404 PE=4 SV=1 \n-------------------------LAGKVFQKIITKAPSFRKLFVRPDE--------AYTKHFSVFLEQCLDYAQRPRCFWQehnDLAVKHI-IFGVGHNDITMMGRMIVEALQDIGGEGWAEDYAETWQKFWTEISRSL-----\n->ERR1719384_273858\n------------LLGTTLTT-KLLSEKLSSRAGWA--QTQTSKMFSLLSFK------QGPAQFLVERFDILLNVIDDEDQLAEQLYqvaKTHK-KVGVDQSDLYSFQASFMKTLPSF-DSDFTAEVGNAWAYTLSH----------\n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/msas/A/mgnify_hits.sto
--- a/test-data/multimer_output/msas/A/mgnify_hits.sto Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

[

b'@@ -1,94 +0,0 @@\n-# STOCKHOLM 1.0\n-\n-#=GS MGYP000836687451/13-154 DE [subseq from] PL=01 UP=0 BIOMES=0000000011000\n-#=GS MGYP000585341746/6-147 DE [subseq from] PL=10 UP=0 BIOMES=0000000000001\n-#=GS MGYP001069732337/11-152 DE [subseq from] PL=01 UP=0 BIOMES=1000000000000\n-#=GS MGYP000701481948/1-69 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP001122892151/78-175 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000539442244/1-72 DE [subseq from] PL=00 UP=0 BIOMES=0101000000000\n-#=GS MGYP000498009340/6-38 DE [subseq from] PL=10 UP=0 BIOMES=0000000011000\n-#=GS MGYP000498009340/63-137 DE [subseq from] PL=10 UP=0 BIOMES=0000000011000\n-#=GS MGYP000607955645/4-146 DE [subseq from] PL=00 UP=1 BIOMES=0000000011000\n-#=GS MGYP000809681506/4-146 DE [subseq from] PL=00 UP=1 BIOMES=0000000011000\n-#=GS MGYP001138391873/7-146 DE [subseq from] PL=00 UP=1 BIOMES=1000000000000\n-#=GS MGYP000131797357/13-155 DE [subseq from] PL=10 UP=0 BIOMES=0000000000001\n-#=GS MGYP000536366561/97-193 DE [subseq from] PL=11 UP=0 BIOMES=0000000011000\n-#=GS MGYP000318290004/2-70 DE [subseq from] PL=00 UP=0 BIOMES=0101000000000\n-#=GS MGYP001111532658/13-154 DE [subseq from] PL=01 UP=0 BIOMES=0000000000001\n-#=GS MGYP000722267483/2-47 DE [subseq from] PL=01 UP=0 BIOMES=0101000000000\n-#=GS MGYP000079462051/73-112 DE [subseq from] PL=00 UP=0 BIOMES=0101000000000\n-#=GS MGYP000413961247/1-72 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000729474694/1-75 DE [subseq from] PL=10 UP=0 BIOMES=0000000011000\n-#=GS MGYP000459697661/48-117 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP001121356039/36-177 DE [subseq from] PL=01 UP=0 BIOMES=1000000000000\n-#=GS MGYP000132531679/62-95 DE [subseq from] PL=01 UP=0 BIOMES=0101000000000\n-#=GS MGYP000427472264/214-245 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000620445737/4-47 DE [subseq from] PL=01 UP=0 BIOMES=0000000011000\n-#=GS MGYP000639461158/65-143 DE [subseq from] PL=01 UP=0 BIOMES=0000000000001\n-#=GS MGYP000507092441/12-54 DE [subseq from] PL=10 UP=0 BIOMES=0000000011000\n-#=GS MGYP000607025940/8-103 DE [subseq from] PL=01 UP=0 BIOMES=0000000000001\n-#=GS MGYP000362522003/1-32 DE [subseq from] PL=00 UP=0 BIOMES=0101000000000\n-#=GS MGYP000322610494/7-50 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000442294717/26-101 DE [subseq from] PL=10 UP=0 BIOMES=1000000000000\n-#=GS MGYP000214952500/50-125 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000321112601/3-73 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000386264740/2-52 DE [subseq from] PL=01 UP=0 BIOMES=1000000000000\n-#=GS MGYP000172242919/33-125 DE [subseq from] PL=10 UP=0 BIOMES=0000000011000\n-#=GS MGYP000669192840/12-82 DE [subseq from] PL=00 UP=0 BIOMES=0101000000000\n-#=GS MGYP000212149699/2-51 DE [subseq from] PL=00 UP=0 BIOMES=0000000010100\n-#=GS MGYP000559925714/32-112 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000335830788/32-110 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000306499386/2-53 DE [subseq from] PL=00 UP=0 BIOMES=0101000000000\n-#=GS MGYP000450732916/70-150 DE [subseq from] PL=01 UP=0 BIOMES=0000000000001\n-#=GS MGYP000694104832/9-83 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000114577797/2-45 DE [subseq from] PL=01 UP=0 BIOMES=0000000000001\n-#=GS MGYP001143026688/10-61 DE [subseq from] PL=01 UP=0 BIOMES=0000000011000\n-#=GS MGYP000969813914/167-286 DE [subseq from] PL=01 UP=0 BIOMES=0110000000000\n-\n-chain_A MVLSPADKTNVKAAWGKVG-A-HAGEYGAEA-LERMFLSFPTTKTYFPHF-DLS-----H-----G-----SA-----QVKGHGKKVADALTNAVAHVDDMPNALSALSDL---HAHKLRVDPVNFKLLSHCLLVTLAAH-LPAEFTPAVHASLDKFLASVSTVLTSKYR\n-MGYP000836687451/13-154 MVLSPADKTNVKAAWGKVG-A-HAGEYGAEA-LERMFLSFPTTKTYFPHF-DLS-----H-----G-----SA-----QVKGHGKKVADALTNAVAHVDDMPNALSALSDL---HAHKLRVDPVNFKLLSHCLLVTLAAH-LPAEFTPAVHASLDKFLASVSTVLTSKYR\n-MGYP000585341746/6-147 '..b'-------------------------------------------------------QLLSHCLLVTLAAR-FPADFTAEAHAAWAKFLSVVSSVLTEKYR\n-MGYP000607025940/8-103 --------------------------------LCRLLIVYPWTQRFFASFGNLS-----SATAIIG-----NP-----MVRAHGKKVLTSFGDAVKNLDNIKNTFSQLSEL---HCDKLHVDPENFRVRCS-WLGPIPMH-LQEEILP----------------------\n-MGYP000362522003/1-32 MVLSAADKGNVKAAWGKVG-G-HAAEYGAEA-LER---------------------------------------------------------------------------------------------------------------------------------------\n-MGYP000322610494/7-50 -----------------------------------------------------------------------------------------------------------------------------SQLLAHCLLVELAIM-FPAEFTPVVHVSMDKFFAALGLALAEKYR\n-MGYP000442294717/26-101 ----------------------------------RLLVVYPWTQRFFESFGDLSTPDAVM-----G-----NP-----KVKAHGKKVLGAFSDGLAHLDNLKGTFATLSEL---HCDKLHVDPENFRV------------------------------------------\n-MGYP000214952500/50-125 ----------------------------------RLLVVYPWTQRFFESFGDLSTPDAVM-----G-----NP-----KVKAHGKKVLGAFSDGLAHLDNLKGTFATLSEL---HCDKLHVDPENFRV------------------------------------------\n-MGYP000321112601/3-73 ---------------------------------------YPWTQRFFESFGDLS-----SPDAVMG-----NP-----KVKAHGKKVLGAFSDGLAHLDNLKGTFSQLSEL---HCDKLHVDPENFRV------------------------------------------\n-MGYP000386264740/2-52 -----------------------------------------------------------------G-----NP-----KVKAHGKKVLTSLGDAIKHLDDLKGTFAQLSEL---HCDKLHVDPENFKVS-----------------------------------------\n-MGYP000172242919/33-125 --------------------------------IDRVLIVYPWTQRYFGTFGDLS-----NAAAILG-----NA-----KVAAHGKVVLGALDKGVKNVDNVKATYTALSQL---HCLKLNVDPDNFKVNVQALC-LLGYR-TPSQ-------------------------\n-MGYP000669192840/12-82 ---------------------------------------YSWTQRFFESFGDLS-----SADAILG-----NP-----KVKAHGKKVLDSFCEGLKQLDDLKGAFASLSEL---HCDKLHVDPENFRV------------------------------------------\n-MGYP000212149699/2-51 -----------------------------------------------------------------G-----NP-----KVKAHGKKVLTSLGDAIKHLDDLKGTFAQLSEL---HCDKLHVDPENFRV------------------------------------------\n-MGYP000559925714/32-112 --------------------------------FHRLLVVYPWTQRFFDSFGNLS-----SPSAILG-----NP-----KVKAHGKKVLTSFGDAIKNMDNLKPAFAKLSEL---HCDKLHVDPENFKVSSG---------------------------------------\n-MGYP000335830788/32-110 --------------------------------FHRLLVVYPWTQRFFDSFGNLS-----SPSAILG-----NP-----KVKAHGKKVLTSFGDAIKNMDNLKPAFAKLSEL---HCDKLHVDPENFKVS-----------------------------------------\n-MGYP000306499386/2-53 -----------------------------------------------------------------G-----NP-----KVKAHGKKVLDSFCEGLKQLDDLKGAFASLSEL---HCDKLHVDPENFRVSL----------------------------------------\n-MGYP000450732916/70-150 ----------------------------SPS-LYRLLIVYPWTQRFFASFGNLS-----SPTAILG-----NP-----MVRAHGKKVLSSFGEAVKNLDNIKNTYAKLSEL---HCDKLHVDPENFRV------------------------------------------\n-MGYP000694104832/9-83 -----------------------------------LLIVSPWTQRHFSTFGNLS-----NAAAIMG-----NA-----KVAQHGKTVMGGLDRAVKNLDDIKNTYSALSVM---HSEKLHVDPDNFRV------------------------------------------\n-MGYP000114577797/2-45 -------------------------------------------------------------------------------------KVLNAIGEAVKNIDDIRGALAKLSEL---HAYILRVDPVNFKVSGHA--------------------------------------\n-MGYP001143026688/10-61 -----------------------------------------------------------------G-----NP-----KVKAHGKKVLISFGKAVMLTDDLKGTFATLSDL---HCNKLHVDPENFLVSS----------------------------------------\n-MGYP000969813914/167-286 ----------VEETWRIVE-P-RADQLGTDF-FLRLFQRSPSLLELFSFK-DDKP---LS-----S-----SP-----RLRAHGSKVMATIANAVSGLRDLEALIPILANLAKKHA-EYGVQEEHFPYVGEALLGTLADA-LGTDWTPDVQTAW----------------\n-#=GC RF xxxxxxxxxxxxxxxxxxx.x.xxxxxxxxx.xxxxxxxxxxxxxxxxxx.xxx.....x.....x.....xx.....xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx...xxxxxxxxxxxxxxxxxxxxxxxxxx.xxxxxxxxxxxxxxxxxxxxxxxxxxxxx\n-//\n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/msas/A/pdb_hits.sto
--- a/test-data/multimer_output/msas/A/pdb_hits.sto Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

[

b'@@ -1,17384 +0,0 @@\n-# STOCKHOLM 1.0\n-\n-#=GS 1abw_A/2-141 DE [subseq from] mol:protein length:283 HEMOGLOBIN-BASED BLOOD SUBSTITUTE\n-#=GS 1abw_A/144-283 DE [subseq from] mol:protein length:283 HEMOGLOBIN-BASED BLOOD SUBSTITUTE\n-#=GS 1aby_A/2-141 DE [subseq from] mol:protein length:283 HEMOGLOBIN\n-#=GS 1aby_A/144-283 DE [subseq from] mol:protein length:283 HEMOGLOBIN\n-#=GS 1c7c_A/2-141 DE [subseq from] mol:protein length:283 PROTEIN (DEOXYHEMOGLOBIN (ALPHA CHAIN))\n-#=GS 1c7c_A/144-283 DE [subseq from] mol:protein length:283 PROTEIN (DEOXYHEMOGLOBIN (ALPHA CHAIN))\n-#=GS 1o1p_A/2-141 DE [subseq from] mol:protein length:283 Hemoglobin Alpha chain\n-#=GS 1o1p_A/144-283 DE [subseq from] mol:protein length:283 Hemoglobin Alpha chain\n-#=GS 1c7d_A/2-141 DE [subseq from] mol:protein length:284 PROTEIN (DEOXYHEMOGLOBIN (ALPHA CHAIN))\n-#=GS 1c7d_A/145-284 DE [subseq from] mol:protein length:284 PROTEIN (DEOXYHEMOGLOBIN (ALPHA CHAIN))\n-#=GS 1o1n_A/2-141 DE [subseq from] mol:protein length:285 Hemoglobin Alpha chain\n-#=GS 1o1n_A/146-285 DE [subseq from] mol:protein length:285 Hemoglobin Alpha chain\n-#=GS 1o1j_A/2-141 DE [subseq from] mol:protein length:283 Hemoglobin Alpha chain\n-#=GS 1o1j_A/144-283 DE [subseq from] mol:protein length:283 Hemoglobin Alpha chain\n-#=GS 1o1m_A/2-141 DE [subseq from] mol:protein length:285 Hemoglobin Alpha chain\n-#=GS 1o1m_A/146-285 DE [subseq from] mol:protein length:285 Hemoglobin Alpha chain\n-#=GS 1o1l_A/2-141 DE [subseq from] mol:protein length:283 Hemoglobin Alpha chain\n-#=GS 1o1l_A/144-283 DE [subseq from] mol:protein length:283 Hemoglobin Alpha chain\n-#=GS 1hbr_A/2-141 DE [subseq from] mol:protein length:141 PROTEIN (HEMOGLOBIN D)\n-#=GS 1hbr_C/2-141 DE [subseq from] mol:protein length:141 PROTEIN (HEMOGLOBIN D)\n-#=GS 1gli_A/2-141 DE [subseq from] mol:protein length:141 DEOXYHEMOGLOBIN\n-#=GS 1gli_C/2-141 DE [subseq from] mol:protein length:141 DEOXYHEMOGLOBIN\n-#=GS 1bz1_A/1-142 DE [subseq from] mol:protein length:142 PROTEIN (HEMOGLOBIN ALPHA CHAIN)\n-#=GS 1bz1_C/1-142 DE [subseq from] mol:protein length:142 PROTEIN (HEMOGLOBIN ALPHA CHAIN)\n-#=GS 1y01_B/1-142 DE [subseq from] mol:protein length:142 Hemoglobin alpha chain\n-#=GS 1z8u_B/1-142 DE [subseq from] mol:protein length:142 Hemoglobin alpha chain\n-#=GS 1z8u_D/1-142 DE [subseq from] mol:protein length:142 Hemoglobin alpha chain\n-#=GS 6kye_A/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 6kye_C/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 6kye_E/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 6kye_G/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 6kye_I/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 6kye_K/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 7cue_A/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 7cue_C/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 7k4m_A/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 7k4m_C/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 7k4m_E/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 7k4m_G/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 7k4m_I/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 7vde_A/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 7vde_C/1-142 DE [subseq from] mol:protein length:142 Hemoglobin subunit alpha\n-#=GS 3ia3_B/4-145 DE [subseq from] mol:protein length:145 Hemoglobin subunit alpha\n-#=GS 3ia3_D/4-145 DE [subseq from] mol:protein length:145 Hemoglobin subunit alpha\n-#=GS 1bab_A/2-143 DE [subseq from] mol:protein length:143 HEMOGLO'..b'-....--.-.-------------------------\n-#=GR 2ypb_B/3-65 PP ..*.....*..**..*****99........8642255555.5.......................................\n-5ic1_A/131-202 ..-.....-..--..-------........---..-----.------....--.-.-------------------------\n-#=GR 5ic1_A/131-202 PP .................................................................................\n-3jd5_p/111-156 ..Q.....K..LH..VDFRNVK........LLK..QFVCA.HTGIIF....HA.P.YTGVCMKQHKKLTQAIQK-------\n-#=GR 3jd5_p/111-156 PP ..7.....9..**..*******........***..**999.999999....99.9.999999999999998865.......\n-6neq_p/111-156 ..Q.....K..LH..VDFRNVK........LLK..QFVCA.HTGIIF....HA.P.YTGVCMKQHKKLTQAIQK-------\n-#=GR 6neq_p/111-156 PP ..7.....9..**..*******........***..**999.999999....99.9.999999999999998865.......\n-6nf8_p/111-156 ..Q.....K..LH..VDFRNVK........LLK..QFVCA.HTGIIF....HA.P.YTGVCMKQHKKLTQAIQK-------\n-#=GR 6nf8_p/111-156 PP ..7.....9..**..*******........***..**999.999999....99.9.999999999999998865.......\n-1j3j_A/83-140 ..T.....N..WE..SIPKKFK........PLS..NRINV.ILSRTL....KKeD.FDEDV--------------------\n-#=GR 1j3j_A/83-140 PP ..9.....*..**..*******........***..*****.***999....7615.77665....................\n-1j3j_B/83-140 ..T.....N..WE..SIPKKFK........PLS..NRINV.ILSRTL....KKeD.FDEDV--------------------\n-#=GR 1j3j_B/83-140 PP ..9.....*..**..*******........***..*****.***999....7615.77665....................\n-5uqe_A/160-229 ..-.....-..--..-------........---..-----.------....--.-.-------------------------\n-#=GR 5uqe_A/160-229 PP .................................................................................\n-5uqe_B/160-229 ..-.....-..--..-------........---..-----.------....--.-.-------------------------\n-#=GR 5uqe_B/160-229 PP .................................................................................\n-5uqe_C/160-229 ..-.....-..--..-------........---..-----.------....--.-.-------------------------\n-#=GR 5uqe_C/160-229 PP .................................................................................\n-5uqe_D/160-229 ..-.....-..--..-------........---..-----.------....--.-.-------------------------\n-#=GR 5uqe_D/160-229 PP .................................................................................\n-5uqe_F/160-229 ..-.....-..--..-------........---..-----.------....--.-.-------------------------\n-#=GR 5uqe_F/160-229 PP .................................................................................\n-1j3k_A/83-140 ..T.....N..WE..SIPKKFK........PLS..NRINV.ILSRTL....KKeD.FDEDV--------------------\n-#=GR 1j3k_A/83-140 PP ..9.....*..**..*******........***..*****.****99....7615.77665....................\n-1j3k_B/83-140 ..T.....N..WE..SIPKKFK........PLS..NRINV.ILSRTL....KKeD.FDEDV--------------------\n-#=GR 1j3k_B/83-140 PP ..9.....*..**..*******........***..*****.****99....7615.77665....................\n-3dg8_A/83-140 ..T.....N..WE..SIPKKFK........PLS..NRINV.ILSRTL....KKeD.FDEDV--------------------\n-#=GR 3dg8_A/83-140 PP ..9.....*..**..*******........***..*****.****99....7615.77665....................\n-3dg8_B/83-140 ..T.....N..WE..SIPKKFK........PLS..NRINV.ILSRTL....KKeD.FDEDV--------------------\n-#=GR 3dg8_B/83-140 PP ..9.....*..**..*******........***..*****.****99....7615.77665....................\n-3o55_A/27-56 ..-.....-..--..-------........---..WAVLH.TLAAYY....PD.L.PTPEQQQDMAQFIHLF---------\n-#=GR 3o55_A/27-56 PP ...................................56789.9*****....**.*.*********9998765.........\n-3o55_A/50-89 ..-.....-..--..-------........---..-----.------....--.-.-------------------------\n-#=GR 3o55_A/50-89 PP .................................................................................\n-#=GC PP_cons ..9.....9..99..*******........***..*****.**99*9....99.9.**9*********************8\n-#=GC RF ..x.....x..xx..xxxxxxx........xxx..xxxxx.xxxxxx....xx.x.xxxxxxxxxxxxxxxxxxxxxxxxx\n-//\n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/msas/A/uniprot_hits.sto
--- a/test-data/multimer_output/msas/A/uniprot_hits.sto Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

[

b'@@ -1,70492 +0,0 @@\n-# STOCKHOLM 1.0\n-#=GF ID chain_A-i1\n-\n-#=GS tr|A0A4U1FNC5|A0A4U1FNC5_MONMO/2-139 DE [subseq from] Hemoglobin subunit zeta OS=Monodon monoceros OX=40151 GN=EI555_019942 PE=3 SV=1\n-#=GS tr|A0A4U1FNC5|A0A4U1FNC5_MONMO/143-271 DE [subseq from] Hemoglobin subunit zeta OS=Monodon monoceros OX=40151 GN=EI555_019942 PE=3 SV=1\n-#=GS tr|A0A4U1FNC5|A0A4U1FNC5_MONMO/277-410 DE [subseq from] Hemoglobin subunit zeta OS=Monodon monoceros OX=40151 GN=EI555_019942 PE=3 SV=1\n-#=GS tr|A0A4U1FNC5|A0A4U1FNC5_MONMO/415-555 DE [subseq from] Hemoglobin subunit zeta OS=Monodon monoceros OX=40151 GN=EI555_019942 PE=3 SV=1\n-#=GS tr|A0A4U1FNC5|A0A4U1FNC5_MONMO/623-730 DE [subseq from] Hemoglobin subunit zeta OS=Monodon monoceros OX=40151 GN=EI555_019942 PE=3 SV=1\n-#=GS tr|A0A553QH31|A0A553QH31_9TELE/3-132 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_025392 PE=3 SV=1\n-#=GS tr|A0A553QH31|A0A553QH31_9TELE/313-450 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_025392 PE=3 SV=1\n-#=GS tr|A0A553QH31|A0A553QH31_9TELE/461-597 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_025392 PE=3 SV=1\n-#=GS tr|A0A553QH31|A0A553QH31_9TELE/795-933 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_025392 PE=3 SV=1\n-#=GS tr|A0A553QH31|A0A553QH31_9TELE/941-1082 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_025392 PE=3 SV=1\n-#=GS tr|A0A315V4X2|A0A315V4X2_GAMAF/4-133 DE [subseq from] Uncharacterized protein OS=Gambusia affinis OX=33528 GN=CCH79_00008190 PE=3 SV=1\n-#=GS tr|A0A315V4X2|A0A315V4X2_GAMAF/136-274 DE [subseq from] Uncharacterized protein OS=Gambusia affinis OX=33528 GN=CCH79_00008190 PE=3 SV=1\n-#=GS tr|A0A315V4X2|A0A315V4X2_GAMAF/306-387 DE [subseq from] Uncharacterized protein OS=Gambusia affinis OX=33528 GN=CCH79_00008190 PE=3 SV=1\n-#=GS tr|A0A315V4X2|A0A315V4X2_GAMAF/386-523 DE [subseq from] Uncharacterized protein OS=Gambusia affinis OX=33528 GN=CCH79_00008190 PE=3 SV=1\n-#=GS tr|A0A315V4X2|A0A315V4X2_GAMAF/526-664 DE [subseq from] Uncharacterized protein OS=Gambusia affinis OX=33528 GN=CCH79_00008190 PE=3 SV=1\n-#=GS tr|A0A835ZNR3|A0A835ZNR3_SHEEP/1-136 DE [subseq from] Uncharacterized protein OS=Ovis aries OX=9940 GN=JEQ12_012143 PE=4 SV=1\n-#=GS tr|A0A835ZNR3|A0A835ZNR3_SHEEP/142-283 DE [subseq from] Uncharacterized protein OS=Ovis aries OX=9940 GN=JEQ12_012143 PE=4 SV=1\n-#=GS tr|A0A553QH10|A0A553QH10_9TELE/3-132 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_025392 PE=3 SV=1\n-#=GS tr|A0A553QH10|A0A553QH10_9TELE/313-450 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_025392 PE=3 SV=1\n-#=GS tr|A0A553QH10|A0A553QH10_9TELE/461-597 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_025392 PE=3 SV=1\n-#=GS tr|A0A553QH10|A0A553QH10_9TELE/795-937 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_025392 PE=3 SV=1\n-#=GS tr|A0A553QH05|A0A553QH05_9TELE/3-132 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_025392 PE=3 SV=1\n-#=GS tr|A0A553QH05|A0A553QH05_9TELE/313-450 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_025392 PE=3 SV=1\n-#=GS tr|A0A553QH05|A0A553QH05_9TELE/461-597 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_025392 PE=3 SV=1\n-#=GS tr|A0A553QH05|A0A553QH05_9TELE/795-937 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_025392 PE=3 SV=1\n-#=GS tr|A0A553QH08|A0A553QH08_9TELE/3-132 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_025392 PE=3 SV=1\n-#=GS tr|A0A553QH08|A0A553QH08_9TELE/313-448 DE [subseq from] Uncharacterized protein OS=Danionella translucida OX=623744 GN=DNTS_02539'..b'A---\n-#=GR tr|A0A6M8B3U6|A0A6M8B3U6_9ANNE/25-169 PP ....*............*............*...............*............*...*.....*...*..*...*.......*...........*.**..*.*......*...*.*.*.*.*..*.*.*9.9988888.8.899.98876...\n-tr|A0A6P7EUR3|A0A6P7EUR3_SHEEP/7-126 ----F------------C------------A---------------L------------L---G-----N---M--I---L-------I-----------V-LA--T-H------F---S-K-E-F-T--P-Q-MQ-A---------------------\n-#=GR tr|A0A6P7EUR3|A0A6P7EUR3_SHEEP/7-126 PP ....9............*............*...............*............*...*.....*...*..*...*.......*...........*.**..*.*......*...*.*.*.*.*..*.9.87.6.....................\n-tr|A0A5F0K9X8|A0A5F0K9X8_9GAMM/9-120 ----Q------------F------------V---------------P------------L---K-----Q---A--L---T-------L-----------V-LA--R-R------L---G-E-Y-F-T--P-A-LA-DAWSQ-----------------\n-#=GR tr|A0A5F0K9X8|A0A5F0K9X8_9GAMM/9-120 PP ....*............*............*...............*............*...*.....*...*..*...*.......*...........*.**..*.*......*...*.*.*.*.*..*.*.87.66555.................\n-tr|A0A075W131|A0A075W131_BUNCO/6-132 ----N------------F------------K---------------L------------I---S-----E---V--I---V-------K-----------V-LA--E-K------------A-Q-I-D--G-G-TQ-EALRRVL-A-AV----------\n-#=GR tr|A0A075W131|A0A075W131_BUNCO/6-132 PP ....*............*............*...............*............*...*.....*...9..9...9.......8...........8.88..6.4............6.6.6.6..6.7.77.7777777.7.66..........\n-tr|A0A402FB38|A0A402FB38_9SAUR/33-175 ----M------------F------------Q---------------R------------L---F-----Q---S--I---L-------G-----------V-SQ--D-L------M---G-D-E-I-T--N-N-MV-VSWDKFF-E-IVY-EEITV---\n-#=GR tr|A0A402FB38|A0A402FB38_9SAUR/33-175 PP ....9............*............*...............9............9...9.....9...9..9...9.......8...........8.88..8.8......8...9.9.9.*.*..*.*.**.******9.8.887.76665...\n-tr|A0A3Q2VZ45|A0A3Q2VZ45_HAPBU/46-126 ----N------------F------------M---------------V------------C---I-----E---L--M----------------------------------------------------------------------------------\n-#=GR tr|A0A3Q2VZ45|A0A3Q2VZ45_HAPBU/46-126 PP ....*............*............8...............8............6...5.....5...4..4..................................................................................\n-tr|A0A2R9CIG8|A0A2R9CIG8_PANPA/12-133 ----Y------------F------------K---------------P------------T---G-----H---T--A---L-------F-----------G-AV--G-P------L---P-P-P-----------------------------------\n-#=GR tr|A0A2R9CIG8|A0A2R9CIG8_PANPA/12-133 PP ....*............*............*...............*............*...*.....*...*..9...9.......9...........8.88..8.8......8...7.6.4...................................\n-tr|A0A384DL92|A0A384DL92_URSMA/5-89 ---------------------------------------------------------------------------------------------------------------------------------------------------------------\n-#=GR tr|A0A384DL92|A0A384DL92_URSMA/5-89 PP ...............................................................................................................................................................\n-tr|A0A6P6N1U6|A0A6P6N1U6_CARAU/3-114 ----N------------F------------R---------------L------------I---T-----E---V--L---V-------K-----------V-MA--E-K--------------------------------------------------\n-#=GR tr|A0A6P6N1U6|A0A6P6N1U6_CARAU/3-114 PP ....*............*............*...............*............*...*.....*...9..9...8.......8...........7.77..4.3..................................................\n-#=GC PP_cons ....*............*............*...............*............*...*.....*...*..*...*.......*...........*.**..*.*......*...*.*.*.*.*..*.*.**.*******.*.*99.99999998\n-#=GC RF ....x............x............x...............x............x...x.....x...x..x...x.......x...........x.xx..x.x......x...x.x.x.x.x..x.x.xx.xxxxxxx.x.xxx.xxxxxxxx\n-//\n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/msas/A/uniref90_hits.sto
--- a/test-data/multimer_output/msas/A/uniref90_hits.sto Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

[

b"@@ -1,13596 +0,0 @@\n-# STOCKHOLM 1.0\n-\n-#=GS UniRef90_A0A4U1FNC5/2-139 DE [subseq from] Hemoglobin subunit zeta n=1 Tax=Monodon monoceros TaxID=40151 RepID=A0A4U1FNC5_MONMO\n-#=GS UniRef90_A0A4U1FNC5/143-271 DE [subseq from] Hemoglobin subunit zeta n=1 Tax=Monodon monoceros TaxID=40151 RepID=A0A4U1FNC5_MONMO\n-#=GS UniRef90_A0A4U1FNC5/277-410 DE [subseq from] Hemoglobin subunit zeta n=1 Tax=Monodon monoceros TaxID=40151 RepID=A0A4U1FNC5_MONMO\n-#=GS UniRef90_A0A4U1FNC5/415-555 DE [subseq from] Hemoglobin subunit zeta n=1 Tax=Monodon monoceros TaxID=40151 RepID=A0A4U1FNC5_MONMO\n-#=GS UniRef90_A0A4U1FNC5/623-730 DE [subseq from] Hemoglobin subunit zeta n=1 Tax=Monodon monoceros TaxID=40151 RepID=A0A4U1FNC5_MONMO\n-#=GS UniRef90_A0A553QH31/3-132 DE [subseq from] Uncharacterized protein n=4 Tax=Danionella translucida TaxID=623744 RepID=A0A553QH31_9TELE\n-#=GS UniRef90_A0A553QH31/313-450 DE [subseq from] Uncharacterized protein n=4 Tax=Danionella translucida TaxID=623744 RepID=A0A553QH31_9TELE\n-#=GS UniRef90_A0A553QH31/461-597 DE [subseq from] Uncharacterized protein n=4 Tax=Danionella translucida TaxID=623744 RepID=A0A553QH31_9TELE\n-#=GS UniRef90_A0A553QH31/795-933 DE [subseq from] Uncharacterized protein n=4 Tax=Danionella translucida TaxID=623744 RepID=A0A553QH31_9TELE\n-#=GS UniRef90_A0A553QH31/941-1082 DE [subseq from] Uncharacterized protein n=4 Tax=Danionella translucida TaxID=623744 RepID=A0A553QH31_9TELE\n-#=GS UniRef90_A0A315V4X2/4-133 DE [subseq from] Uncharacterized protein n=1 Tax=Gambusia affinis TaxID=33528 RepID=A0A315V4X2_GAMAF\n-#=GS UniRef90_A0A315V4X2/136-274 DE [subseq from] Uncharacterized protein n=1 Tax=Gambusia affinis TaxID=33528 RepID=A0A315V4X2_GAMAF\n-#=GS UniRef90_A0A315V4X2/306-387 DE [subseq from] Uncharacterized protein n=1 Tax=Gambusia affinis TaxID=33528 RepID=A0A315V4X2_GAMAF\n-#=GS UniRef90_A0A315V4X2/386-523 DE [subseq from] Uncharacterized protein n=1 Tax=Gambusia affinis TaxID=33528 RepID=A0A315V4X2_GAMAF\n-#=GS UniRef90_A0A315V4X2/526-664 DE [subseq from] Uncharacterized protein n=1 Tax=Gambusia affinis TaxID=33528 RepID=A0A315V4X2_GAMAF\n-#=GS UniRef90_A0A835ZNR3/1-136 DE [subseq from] Uncharacterized protein n=3 Tax=Ovis TaxID=9935 RepID=A0A835ZNR3_SHEEP\n-#=GS UniRef90_A0A835ZNR3/142-283 DE [subseq from] Uncharacterized protein n=3 Tax=Ovis TaxID=9935 RepID=A0A835ZNR3_SHEEP\n-#=GS UniRef90_A0A212CZ96/2-99 DE [subseq from] HBA n=1 Tax=Cervus elaphus hippelaphus TaxID=46360 RepID=A0A212CZ96_CEREH\n-#=GS UniRef90_A0A212CZ96/106-238 DE [subseq from] HBA n=1 Tax=Cervus elaphus hippelaphus TaxID=46360 RepID=A0A212CZ96_CEREH\n-#=GS UniRef90_A0A212CZ96/238-372 DE [subseq from] HBA n=1 Tax=Cervus elaphus hippelaphus TaxID=46360 RepID=A0A212CZ96_CEREH\n-#=GS UniRef90_A0A6F9C0F3/2-137 DE [subseq from] Uncharacterized protein n=1 Tax=Coregonus sp. 'balchen' TaxID=861768 RepID=A0A6F9C0F3_9TELE\n-#=GS UniRef90_A0A6F9C0F3/135-240 DE [subseq from] Uncharacterized protein n=1 Tax=Coregonus sp. 'balchen' TaxID=861768 RepID=A0A6F9C0F3_9TELE\n-#=GS UniRef90_A0A6F9C0F3/271-389 DE [subseq from] Uncharacterized protein n=1 Tax=Coregonus sp. 'balchen' TaxID=861768 RepID=A0A6F9C0F3_9TELE\n-#=GS UniRef90_A0A6F9C0F3/435-565 DE [subseq from] Uncharacterized protein n=1 Tax=Coregonus sp. 'balchen' TaxID=861768 RepID=A0A6F9C0F3_9TELE\n-#=GS UniRef90_A0A6F9C0F3/706-842 DE [subseq from] Uncharacterized protein n=1 Tax=Coregonus sp. 'balchen' TaxID=861768 RepID=A0A6F9C0F3_9TELE\n-#=GS UniRef90_J9NXL3/1-130 DE [subseq from] Uncharacterized protein n=1 Tax=Canis lupus familiaris TaxID=9615 RepID=J9NXL3_CANLF\n-#=GS UniRef90_J9NXL3/126-238 DE [subseq from] Uncharacterized protein n=1 Tax=Canis lupus familiaris TaxID=9615 RepID=J9NXL3_CANLF\n-#=GS UniRef90_A0A1S5UZ39/1-63 DE [subseq from] Hemoglobin subunit alpha n=2 Tax=Homo sapiens TaxID=9606 RepID=A0A1S5UZ39_HUMAN\n-#=GS UniRef90_A0A"..b'-----VIA--E-E------F-A-D--D-F-P--AE-TQ-RA-WAKLR-S-LIYSHVT----\n-UniRef90_A0A7S3WSS3/183-270 --------------------------------------------------------------------------------------------------------------------------------------------------------------------\n-UniRef90_A0A5F4DA56/54-172 ----E--P---V-Y------------F------------K---------------I------------L----S-----G---V--I-L-------E-----------VIA--E-E------F-A-N--D-F-P--PE-TQ-RA-WAKLR-S-LIYSHVTAAY-\n-UniRef90_UPI0018EC2E9B/7-140 ----P--I---N-N------------F------------K---------------L------------I----T-----E---I--L-V-------K-----------VLE--E-K----------A--G-L-D--AA-GQ-QA-FRNVM-A-VVIADLDSKY-\n-UniRef90_UPI0010A0283C/5-135 ----P--L---V-N------------F------------K---------------I------------I----S-----D---V----I-------V-----------TVA--T-E------K-L-D--G-F-G--PD-AQ-TA-LKNVL-K------------\n-UniRef90_B7XGC1/5-114 ----G--I---N-N------------F------------K---------------L------------I----S-----E---V--I-I-------K-----------VMA--E-K------------------------------------------------\n-UniRef90_A0A3N0XJ45/362-463 ----D--P---V-Y------------F------------K---------------I------------L----A-----G---V--I-L-------E-----------VLV--E-A------F-P-Q--S-F-S--PASVQ-----------------------\n-UniRef90_A0A3P8Q4Q4/24-134 -----------V-V------------L------------Q---------------L------------L----G-----D---C--L-A-------I-----------VVA--P-Q------L-G-K--D-F-T--PE-VH-AA-FQKFL-A-VVVSSLRRQY-\n-UniRef90_A0A669B4R2/11-131 ---FP--P---V-L------------S------------E---------------I------------V----T-----F---C--V-A-------S-----------KFG--L-Q-------------V-F-A--PD-VQ-MT-WQKFL-A-VVV--------\n-UniRef90_A0A3Q3GV14/9-113 ----P--I---N-N------------F------------R---------------L------------I----S-----E---V--I-V-------K-----------VMA--E--------------------------------------------------\n-UniRef90_A0A3B3HH82/135-177 ---------------------------------------Q---------------L------------L----A-----H---C--L-Q-------V-----------VIA--N-M------F-P-K--D-F-T--PE-AH-VA-CDKFL-A-NVALALSEKYR\n-UniRef90_A7SFV0/16-159 ---LK--P---S-Y------------L------------E---------------A------------M----H-----G---A--L-M-------D-----------TLR--N-L------L-Q-S--Q-W-T--EE-TA-EA-WNKLF-S-FISTTM-----\n-UniRef90_A0A6J3ERU2/67-185 ----E--P---V-Y------------F------------K---------------I------------L----S-----G---V--I-L-------E-----------VIA--E-E------F-A-N--D-F-P--PE-TQ-RA-WAKLR-G-LIYSHVTAAY-\n-UniRef90_A0A6P3W7J0/38-144 ----S--L---N-N------------F------------K---------------L------------I----T-----A---V--I-A---------------------------------------------------------------------------\n-UniRef90_UPI00126375FA/57-133 ----G--P---V-K------------L------------Q---------------L------------L----S-----R---A--------------------------------------------------------------------------------\n-UniRef90_Q6VN46/3-114 ----A--L---N-N------------F------------R---------------L------------I----T-----E---V--L-V-------K-----------VMA--E-K------------------------------------------------\n-UniRef90_UPI00147BB24C/18-146 ----K--A---V-Y------------F------------K---------------I------------L----I-----G---A--I-L-------E-----------VLV--E-T------F-P-E--T-F-G--VE-VQ-WA-WSK----------------\n-UniRef90_A0A6J0V7X5/24-161 ----P--S---A-M------------F------------Q---------------F------------L----F-----Q---A--I-I-------C-----------TFQ--D-L------L-G-K--E-F-T--ED-IQ-VS-WEKLF-E-ALR--------\n-UniRef90_K7FYQ5/1-135 ----P--A---A-N------------F------------Q---------------K------------K----K-----G---V--I-L-------S-----------VCK--E-L------M-G-N--E-F-S--SE-VS-SA-WEKLF-R------------\n-#=GC RF ....x..x...x.x............x............x...............x............x....x.....x...x..x.x.......x...........xxx..x.x......x.x.x..x.x.x..xx.xx.xx.xxxxx.x.xxxxxxxxxxx\n-//\n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/msas/B/bfd_uniclust_hits.a3m
--- a/test-data/multimer_output/msas/B/bfd_uniclust_hits.a3m Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,2542 +0,0 @@\n->chain_B\n-MVHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH\n->ERR1719244_1811598\n-MVQWSDDETKAIQMIWNSVDVNELGPAALRRCLLVYPWTQRYFGKFGDIATPTAIMQNPGVAQHGITVMNGLKLAGGPGGGPGNQPGGQQELWQRGKQQGQQQLWQQGQHGGKQRGqqQRQGQq-PSPRQSX------------------\n->tr|W5MMD7|W5MMD7_LEPOC Uncharacterized protein OS=Lepisosteus oculatus OX=7918 PE=3 SV=1\n-MVTLTAEDKNNIRHVWGMVYKDPEGngAVVVIRLFTDHPETKQYFKRFKNLDTLEQMQTNPRIKLHGKRVMNTLNQVIDNLDDWAavkEILTALAERHRDVHKIHIHNFKLLFDVIIKVYGEALGPAFTDAACESWSKVFQLLYSFLQSVYT\n->tr|G3WE01|G3WE01_SARHA Hemoglobin subunit mu OS=Sarcophilus harrisii OX=9305 GN=HBM PE=3 SV=1\n---MFSAEEQSHIVQIWNYLsgHEAIFGTELLQRLFTVYPSTKSYFPPL-IPG-----LELTQMQNHGEQILMAVGVAVDNMYDLRTALSGLADLHAYGLRVEPTNFHFLIHCFQVMLASHLQSEYTAEMHAAWDKFLTNVAVVLTEKYH\n->tr|W5PMJ4|W5PMJ4_SHEEP Uncharacterized protein OS=Ovis aries OX=9940 PE=3 SV=1\n---SLTRAERTIVVSMWSKIstQADVIGTETLERRVTCVSRGPA-P----GSP------QS-------rgRREAGRKGRNDLEtggqgegAGRTGQRLL-RSRLRACTLSF---PPQFLSHCLLVTLASHFPADFTADAHAAWDKFLSLVSGVLTEKYR\n->tr|A0A1K0GGD5|A0A1K0GGD5_RAT Globin d1 OS=Rattus norvegicus GN=Glnd1 PE=3 SV=1\n-----------------------MYGLEKEp-R------------ETEGCLS---RKLPSNLQRSSAPWRLHGFQNLLERSQGA--------QRAKPG------------HGAHSHSSVKMAL--SQTDH------------------rlvL\n->ERR1719474_978995\n---------------------------------LLQSSWKQ--FRT----------------------------------------FASLSGIRQEELGAGCQHQDLP----------QIQHHLWISEPSTFQQLLtftrsiktftnhylnirclflqmflslrgCVNKDSASRKKH\n->ERR1719336_830457\n-----------------------------------------------------------------------------------SINPQSTVDLGAQYISATPLNYKNHQDIYNSLLSNG------VLVPANVSLIEGMRQDRIDEGEE\n->tr|F6XB67|F6XB67_XENTR Uncharacterized protein OS=Xenopus tropicalis PE=3 SV=1\n--MILSEAEKAAILSLWAKAsgNVNALGAEALERILYIWQNLFSYLESP-VI---L-----KILQTGKGASVYKIR-GLDHLSTKHSILPLL-TVKKCLCLRDAGFKILLSHAIEVTLAVHFPDDFDATAQAAWDKFLAAISTALTSQYR\n->tr|A0A1L8EXG7|A0A1L8EXG7_XENLA Uncharacterized protein OS=Xenopus laevis GN=XELAEV_18045093mg PE=3 SV=1\n--MSLSQAEKTLILAFWNKASglINTIGPQIVNRLLLAYPQLKTHFGNF-NVTPGS-----SDLNTLGIKIITAVGGATQHMDDLPVHLAILTDLHSLTLRIDPGNYKLMIDCIVISMAASLPQDFTAEVQNAMTNFLIIIGDILASKFC\n->SRR5260364_139532 \n-------------T----VLapDPnPTPHSASPRRMFLSFPTTKTYFPHF-DLSHGS-----AQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKVSGGPGAIWVEGRDGAFLAGQRITRvAGGVAQAAAAGLGPRPH\n->tr|A0A096M318|A0A096M318_POEFO Uncharacterized protein OS=Poecilia formosa OX=48698 PE=3 SV=1\n-------HDELIITGVFFTSVSECVPP-----VRNIYRQTTNSIENIGNFKNGETFLTNPPVALYVVNMVEFTSKPLMS-LPLNGFYGILDFLK--AKRKNPNGGKLLADCLTIVIASKMGSGFTPEIQATFQKFLAVVVSALGKQYH\n->tr|A0A146TSR5|A0A146TSR5_FUNHE Hemoglobin cathodic subunit beta (Fragment) OS=Fundulus heteroclitus OX=8078 PE=3 SV=1\n-IFHFIYFYLSTIHYIFSKIYSFFFFPSSLSIFLIFYPFTHIYFFIFFNLYNSSSITSNPNFSSHFNFFLSFLYKSFNNIYYINTTYKYLIFLHSYKLQFYPYNFNLLSYFLTIFLSFHIFSSFTP----------------------\n->tr|A0A146Z291|A0A146Z291_FUNHE Hemoglobin subunit epsilon (Fragment) OS=Fundulus heteroclitus OX=8078 PE=3 SV=1\n-IFYFSYHYLIIITSIFSNLYYNYFFPNSLIIFLIFYPFTHIYFSNFFNLYNSYSINTNPNIQSHFTNFLHFLYLSFNNIYNINFTYSYFIFLHSYNLHFYPYNFNLLSYFFTIFISSNIFSVIKE----------------------\n->tr|H3B4U9|H3B4U9_LATCH Cytoglobin OS=Latimeria chalumnae OX=7897 GN=CYGB PE=3 SV=1\n---QLSDTEVESIRQIWSNVytNCENVGVLVLIRFFVNFPSAKQYFSQFRHLEDPLDMERSVQLRKHARRVMGAINTVVENVEDQDKiasVLAPVGKAHALKHKVEPVYFKILSGVILEILAEEYAQHFTPEVQKAWTKLMSIICCHVTATY-\n->tr|L8HVQ9|L8HVQ9_9CETA Cytoglobin OS=Bos mutus OX=72004 GN=M91_06698 PE=3 SV=1\n---ELSEAERKAVQATWARLyaNCEDVGVAILVRNRFWRkKRASSTLEEFQegaqgrdsslGSSQAQKQPGCPQLRKHACRVMGALNTVVENLHDPEKvssVLSLVGKAHALKHKVEPVYFKILSGVILEVIAEEFANDFPPETQRAWAKLRGLIYSHVTAAY-\n->ERR1711977_7585\n--MSLSAKDKTLVKKLWEKAEgkSADIGAEALGRMLVAYPQTKTYFSQWGSDLNPQ----HPQVKKHGAVIMGGVGKAVKNIDDLVRGMGALSELHAFKLRVDPANFKILAHNIIWSWPCTSLQTSPPRPTCPLTSSCRTWLWLCPRDT-\n->tr|A0A1C4HCU8|A0A1C4HCU8_PROAN Myoglobin (Fragment) OS=Protopterus annectens OX=7888 GN=Mb3 PE=2 SV=1\n---MASAAQWDTTLKFWEAhVagDLKKHGHEALVRLFLKNKDSQKHFPKFKDLASEAEMRGSDGLKNHGETVFTALGKALQQRDGIANELRPLAVTHSQNHKIPLEEFENICEVID'..b'_09515 PE=4 SV=1\n---------NDLILNSFESAAesLGDITPHVYRRFFLQYPEAESLFNIK-GAQFQD--------ELKVQMVRDAIYAYLEYLETPeevEIVFKYTIPQHV-DLDIPIRYFIALLEAVADVVCDSVDDRTQADTKASWSELLQEFRQM------\n->ERR1711865_325941\n----------------------SQFGLNAFNRLFDTEPRSEDHFKT-SN----------A---RLSMLATKSLELSMQMYKEptrVMNEVTSLGLRYI-FPAHD-----------------------------------------------\n->SRR2546421_6426420 \n-------------------------------XMIRRPPRstlfPYTTLFR-SDF------------ERQNKLLRHAFGLLLIFPNQartEPSVLTRVAERHSRrDLDIPRSEEHTSElqsRSDLVCRLLLEKKK-KNQV--------------------\n->tr|A0A2C8D7D3|A0A2C8D7D3_CORDP Phenol hydroxylase P5 protein OS=Corynebacterium diphtheriae GN=mphP PE=4 SV=1\n---------------------VTAHSIQAVADELRAHraeFIQAANQ------------------KPD-SPLADAIVQLVDHTDLdghvpesIATSWLQHAAAAE-SLGVSRDYYLTLADASRSALRHICAD--------------------------\n->tr|D9QCQ3|D9QCQ3_CORP2 Oxidoreductase OS=Corynebacterium pseudotuberculosis (strain C231) GN=CpC231_1874 PE=4 SV=1\n---------------------KDAFHTQVFANF--YHsnPYARATI------------------APS-EQLVPAVISLIGHLENngfisdeVKQKFLEHTKLLD-ARGF--HHYTALASAVRSALQTMCTD--------------------------\n->ERR1719474_106261\n-----STASLELVLDFWRCTVhrlsvhdRAMMGGDLFRGMSRQDAACRALLESL--N------PTSERMDLWGLRFLDTTGWMLRRANaaDLDASLKAMGAEDR-ARGLTVAYYRVLVERLHSELAARFPTKYSETVQAAMEEVIWSFVRR------\n->ERR1719499_858439\n-------------------------GRAIIEGMNHE-------------N------TSPNQMDMRTVRLLDTLGWMIRMSciPtmDLKVLYAAWNGMAA-EVGYSAEYHVSWIQYIEAQLTERFPSEYTDSVRSAVRELLRWSIPN------\n->ERR1719410_2598304\n--------------------------------------------------------------PSHALKILNVFGYVIRNLIHpsnhlkLFKQLQSLGTVHR-AHSLNNEMYEAMLKSFNYAMEEKFANHYKIRIRFCLSQLYRVIVDIMTG---\n->ERR1719216_785110\n--------------------------------------------------------------PKHTIKIITTFGYIIKNLIYskehtkIFKQLQSLGEMHQ-CHSMInTDIYMELLNAWHFAMEEKFQNKYKNNTRFCFNQLYRLIVDTLMG---\n->tr|E0VF51|E0VF51_PEDHC uncharacterized protein OS=Pediculus humanus subsp. corporis OX=121224 GN=8236397 PE=3 SV=1 \n---------VKIVTPTWESIKedFDWYCTKIEETFFQNDTTKKELFTL-PKFEeELTDDVVNKRLFKHSSAVLNFMECIVQFMNGneeTKPVLFVLGRNHY-TIGVNEKLFLEMKDAICSVIKYKIG----TENAKAWDTILQYI---------\n->tr|A0A0M3IFG8|A0A0M3IFG8_ASCLU Uncharacterized protein OS=Ascaris lumbricoides OX=6252 PE=3 SV=1\n--TGLSMHQKAILTARWRQLPqgiVFDLGKRVFGTLFQKDPNLLVVINL-EHLQGTDAWRDHVNFHMHAQRFTHALSQCMRHLVEpivAADRLQEFGATYAEmedsenfnRSRIPHSYWDRLISAMTSTAKEFHEnpsqksrrnslsvddalvatnerldLQIDSANISAWSALATFVSNQIRFGYE\n->ERR1719199_711328\n----FKPSHISLIQNQMSALIsefgsIEGAGEFLITQICALDEYVAKLFSG-AAL------------RVQGFKFLGQIARWVTYLADpetVEADLYNLGIRHL-GY-VTQQDFAKFLPaviqCMQKSLKDVLDEQWSALAAESWKMFLGYAGGH------\n->ERR1712070_698694\n----------------------------------------------------------------LCFIIARVIDIAAQlfvEPDVCIAEVLQLGLRHI-MYKVPADFFGPFAGIIADEIEARCD---------------------------\n->sp|O76243|GLBB_CERLA Body wall hemoglobin OS=Cerebratulus lacteus OX=6221 PE=1 SV=3\n------------------------VVDAFYVELFTAHPQYQDRFA-FKGVA-LGDLKGNAAYQTQASKTVDYITAALAGSAD----AAGLASRHV-GRNVGAPEFTHAKACLAKACA-------------------------------\n->tr|A0A2C9LKZ0|A0A2C9LKZ0_BIOGL Uncharacterized protein OS=Biomphalaria glabrata OX=6526 GN=106051185 PE=4 SV=1 \n---GISLADIKVITNQWEDVLrcSDLFGKLLVLYVLDNCPKVNALHPGLHAR--LTDARD-SVEKQIGLRVIQSISCVIHNLNRapaVESMVRDTFKKLQ-QHGYTKNTILECSEAFLSFMNQYFSKRWLKQHSDAWFKVLKALL--------\n->SRR5690606_9602430 \n--------------------------RAFYPILYSSVSGAQELFEA--TVG------------TDNRKMLQILAKLFGfisNVNhsSefMkSDAFIERGKYYA-DHGISETMMRGFSSALVLTLRRTLGELFTISHVRAWGIFLDTISHAL-----\n->SRR4051812_40179264 \n--------------------------RIFFPILYSTVPSSQELIEE--AVG------------TDSIKMLQLLVKIFRiisDINhdPevMkSEAFLERGKFYA-DHNISENMLRGFNSALTLSLRRSLGERFTISHVRAWGAFLEMISHSL-----\n->SRR5690242_7041980 \n--------------------------RAFYPILFSTVSSSQEIFEE--HIG------------SDQTRMTETLRHVLEffiSVNlnPqiLsSDKVIERAKKYA-DLGISENMLKGFSFSFLKALKQVLGGALSAEAMREMVRLLDNISIQI-----\n->tr|A0A0G4HHE4|A0A0G4HHE4_9ALVE Uncharacterized protein OS=Chromera velia CCMP2878 OX=1169474 GN=Cvel_6802 PE=3 SV=1 \n--------------------------DALLGILFEASPTMRSVFVKNGDL--------------YADLIEHLLRRIIAYADDpgaLWTDDQHLALDHI-NFGMSMSDLPLFGASLMNCLAGVLGENWCDEWQRAWEKAWQICCQSL-----\n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/msas/B/mgnify_hits.sto
--- a/test-data/multimer_output/msas/B/mgnify_hits.sto Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

[

b'@@ -1,106 +0,0 @@\n-# STOCKHOLM 1.0\n-\n-#=GS MGYP000809681506/1-147 DE [subseq from] PL=00 UP=1 BIOMES=0000000011000\n-#=GS MGYP000131797357/10-156 DE [subseq from] PL=10 UP=0 BIOMES=0000000000001\n-#=GS MGYP000607955645/1-147 DE [subseq from] PL=00 UP=1 BIOMES=0000000011000\n-#=GS MGYP001138391873/1-147 DE [subseq from] PL=00 UP=1 BIOMES=1000000000000\n-#=GS MGYP001111532658/8-155 DE [subseq from] PL=01 UP=0 BIOMES=0000000000001\n-#=GS MGYP000442294717/26-102 DE [subseq from] PL=10 UP=0 BIOMES=1000000000000\n-#=GS MGYP000214952500/50-125 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000639461158/2-34 DE [subseq from] PL=01 UP=0 BIOMES=0000000000001\n-#=GS MGYP000639461158/53-143 DE [subseq from] PL=01 UP=0 BIOMES=0000000000001\n-#=GS MGYP000321112601/1-74 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000669192840/7-90 DE [subseq from] PL=00 UP=0 BIOMES=0101000000000\n-#=GS MGYP000335830788/32-110 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000559925714/32-110 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000607025940/7-103 DE [subseq from] PL=01 UP=0 BIOMES=0000000000001\n-#=GS MGYP000450732916/72-150 DE [subseq from] PL=01 UP=0 BIOMES=0000000000001\n-#=GS MGYP001121356039/35-179 DE [subseq from] PL=01 UP=0 BIOMES=1000000000000\n-#=GS MGYP000836687451/15-153 DE [subseq from] PL=01 UP=0 BIOMES=0000000011000\n-#=GS MGYP000172242919/33-121 DE [subseq from] PL=10 UP=0 BIOMES=0000000011000\n-#=GS MGYP000585341746/8-146 DE [subseq from] PL=10 UP=0 BIOMES=0000000000001\n-#=GS MGYP000306499386/1-66 DE [subseq from] PL=00 UP=0 BIOMES=0101000000000\n-#=GS MGYP000694104832/8-83 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000212149699/1-52 DE [subseq from] PL=00 UP=0 BIOMES=0000000010100\n-#=GS MGYP000386264740/1-52 DE [subseq from] PL=01 UP=0 BIOMES=1000000000000\n-#=GS MGYP000441972666/10-52 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000304945179/1-72 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP001143026688/4-59 DE [subseq from] PL=01 UP=0 BIOMES=0000000011000\n-#=GS MGYP000270001578/32-81 DE [subseq from] PL=01 UP=0 BIOMES=0000000010100\n-#=GS MGYP001069732337/13-151 DE [subseq from] PL=01 UP=0 BIOMES=1000000000000\n-#=GS MGYP000742755994/10-46 DE [subseq from] PL=00 UP=0 BIOMES=1000000011000\n-#=GS MGYP000713428126/1-50 DE [subseq from] PL=00 UP=0 BIOMES=0101000000000\n-#=GS MGYP000462927881/1-41 DE [subseq from] PL=00 UP=0 BIOMES=1000000000000\n-#=GS MGYP000026201981/1-34 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000969813914/16-146 DE [subseq from] PL=01 UP=0 BIOMES=0110000000000\n-#=GS MGYP000969813914/178-293 DE [subseq from] PL=01 UP=0 BIOMES=0110000000000\n-#=GS MGYP000358470208/58-90 DE [subseq from] PL=00 UP=0 BIOMES=0000000010100\n-#=GS MGYP000128452298/2-38 DE [subseq from] PL=00 UP=0 BIOMES=0000000010100\n-#=GS MGYP000729474694/1-93 DE [subseq from] PL=10 UP=0 BIOMES=0000000011000\n-#=GS MGYP000701481948/4-73 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000539442244/4-70 DE [subseq from] PL=00 UP=0 BIOMES=0101000000000\n-#=GS MGYP001145220054/370-451 DE [subseq from] PL=10 UP=0 BIOMES=0110000000000\n-#=GS MGYP001145220054/517-598 DE [subseq from] PL=10 UP=0 BIOMES=0110000000000\n-#=GS MGYP001152833638/1-56 DE [subseq from] PL=10 UP=0 BIOMES=0000000011000\n-#=GS MGYP001132506692/1-33 DE [subseq from] PL=10 UP=0 BIOMES=0000000000001\n-#=GS MGYP000294860436/2-38 DE [subseq from] PL=00 UP=0 BIOMES=1000000000000\n-#=GS MGYP001122892151/105-179 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000413961247/1-72 DE [subseq from] PL=00 UP=0 BIOMES=0000000011000\n-#=GS MGYP000545182717/2-32 DE [subseq from] PL=10 UP=0 BIOMES=0000000011000\n-#=GS MGYP000536366561/122-194 DE [subseq from] PL=11 UP=0 BIOMES=0000000011000\n-#=GS MGYP000318290004/17-71 DE [subseq from] PL=00 UP=0 BIOMES=0101000000000\n-#=GS MGYP000498009340/65-136 DE [subseq '..b'000026201981/1-34 MVHLTPEEKSAVTALWGKVN--V--DEVGGEALGRLVS-------------------------------------------------------------------------------------------------------------------------------\n-MGYP000969813914/16-146 ----------SWTSLTSVVD--L--EDFGVNVFILVVQLAPESLQLFSFKDEKAFHDSV----LVRAYGKLLMKTVG---KIINVLHDIP---ALAVMLDELAARDPGFELRPEHFPV-L-GQ-ALL---STLQNAAGGLWSPEMQAAWIAVWTEVIDLLA----\n-MGYP000969813914/178-293 ----------------------A--DQLGTDFFLRLFQRSPSLLELF-SFKD---DKPLSSSPRLRAHGSKVMATIA---NAVSGLRDLEALIPILANLAKKHA--E-YGVQEEHFPY-V-GE-ALL---GTLADALGTDWTPDVQTAWTTVWNTV---------\n-MGYP000358470208/58-90 ---------------------------------------------------------------------------------WMAHLYNLK---GTFSQLSELHC--DKLHVDPENFRV-S---------------------------------------------\n-MGYP000128452298/2-38 -----------------------------------------------------------------------------------------------------------------------------MV---IILATHFGKEFTPEVQAAWQKLVSAVAIALAHKYH\n-MGYP000729474694/1-93 -----------------------------------MLVVYPQTKTYFSHWSDIT-P----GSAPVMKHGRTVMGGVA---TAVGVIDDLI---GGLLTLSELHA--FQLRIDPANFKV-K------T---YYIAYIKGERCTCPMQFASAK--------------\n-MGYP000701481948/4-73 --------------------------------------SFPTTKTYFPHF-DLS-----HGSAQVKGHGKKVADALT---NAVAHVDDMP---NALSALSDLHA--HKLRVDPVNFKV-S-GG-P----------------------------------------\n-MGYP000539442244/4-70 --------------------------------------SFPTTKTYFPHF-DLS-----HGSAQVKGHGAKVAAALT---KAVEHLDDLP---GALSELSDLHA--HKLRVDPVNFKV-S---------------------------------------------\n-MGYP001145220054/370-451 -------------------------------------------------------------------QEKKLINALQLVVSNLRNVDTLA---KALTTLGEKH---QKYGAEPDHYNA-V-AA-TLL---DVMQEFAGELWTPEVKGAWEHALNTIARVML----\n-MGYP001145220054/517-598 --------------------------------------------------------------------EKKLLNALQLVINNLRNVDTLA---KALSTLGEKHQ---QYGVLPEHYSA-A-AN-ILI---GVMKSMAGDLWTDELHSAWEHALGVVAKVMLD---\n-MGYP001152833638/1-56 -------------------------------------------------------------------------------------MDNLK---PAFAKLSELHC--DKLHVDPENFRV-SPGD-ASLFSFYFLILHFGS-FTFPGKTAV----------------\n-MGYP001132506692/1-33 MVHLTDAEKAAVSGLWGKVN--A--DEVGGEALGRLV--------------------------------------------------------------------------------------------------------------------------------\n-MGYP000294860436/2-38 -----------------------------------------------------------------------------------------------------------------------------LV---TVLAIHFGKEFTPEVQASWQKMVTAVASALSSRYH\n-MGYP001122892151/105-179 ---------------------------------PRLFLSHPQTKTYFPHF-DLS-----HGSAQVKGHGKKVADALT---NAVAHVDDMP---NALSALSDLHA--HKLRGDQVNFKV-S-GG-P----------------------------------------\n-MGYP000413961247/1-72 -----------------------------------MLVVYPQTKTYFSHWKDVSP-----GSAAIRKHGLTVMTGYM---DAVEKIDDIA---NGLLTLSELHA--FTLRVDPANFKV-C-D-------------------------------------------\n-MGYP000545182717/2-32 MVHFTAEEKAAVTSLWSKMN--V--EEAGGEALGR----------------------------------------------------------------------------------------------------------------------------------\n-MGYP000536366561/122-194 ---------------------------------PRLFLSHPQTKTYFPHF-DL-----HPGSAQLRAHGSKVVAAVG---DAVKSIDDIG---GALSKLSELHA--YILRVDPVNFKV-R-G-------------------------------------------\n-MGYP000318290004/17-71 -----------------------------------------------------------PGSAQVAAHGQKVADALS---LAVNHLDDLP---GTLSYLRELHT--HKLRVDPVFFKV-S-SR-V----------------------------------------\n-MGYP000498009340/65-136 ----------------------------------RTFLAFPATKTYFSH-LDLS-----PGSSQVRAHGQKVADALS---LAVERLDDLP---HALSALSHLHA--CQLRVDPASFQV-S-G-------------------------------------------\n-#=GC RF xxxxxxxxxxxxxxxxxxxx..x..xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx...xxxxxxxxxx...xxxxxxxxxxx..xxxxxxxxxxxx.x.xx.xxx...xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx\n-//\n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/msas/B/pdb_hits.sto
--- a/test-data/multimer_output/msas/B/pdb_hits.sto Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

[

b'@@ -1,18099 +0,0 @@\n-# STOCKHOLM 1.0\n-\n-#=GS 1abw_A/2-140 DE [subseq from] mol:protein length:283 HEMOGLOBIN-BASED BLOOD SUBSTITUTE\n-#=GS 1abw_A/144-282 DE [subseq from] mol:protein length:283 HEMOGLOBIN-BASED BLOOD SUBSTITUTE\n-#=GS 1aby_A/2-140 DE [subseq from] mol:protein length:283 HEMOGLOBIN\n-#=GS 1aby_A/144-282 DE [subseq from] mol:protein length:283 HEMOGLOBIN\n-#=GS 1c7c_A/2-140 DE [subseq from] mol:protein length:283 PROTEIN (DEOXYHEMOGLOBIN (ALPHA CHAIN))\n-#=GS 1c7c_A/144-282 DE [subseq from] mol:protein length:283 PROTEIN (DEOXYHEMOGLOBIN (ALPHA CHAIN))\n-#=GS 1o1p_A/2-140 DE [subseq from] mol:protein length:283 Hemoglobin Alpha chain\n-#=GS 1o1p_A/144-282 DE [subseq from] mol:protein length:283 Hemoglobin Alpha chain\n-#=GS 1c7d_A/2-140 DE [subseq from] mol:protein length:284 PROTEIN (DEOXYHEMOGLOBIN (ALPHA CHAIN))\n-#=GS 1c7d_A/145-283 DE [subseq from] mol:protein length:284 PROTEIN (DEOXYHEMOGLOBIN (ALPHA CHAIN))\n-#=GS 1o1n_A/2-140 DE [subseq from] mol:protein length:285 Hemoglobin Alpha chain\n-#=GS 1o1n_A/146-284 DE [subseq from] mol:protein length:285 Hemoglobin Alpha chain\n-#=GS 1o1j_A/2-140 DE [subseq from] mol:protein length:283 Hemoglobin Alpha chain\n-#=GS 1o1j_A/144-282 DE [subseq from] mol:protein length:283 Hemoglobin Alpha chain\n-#=GS 1o1m_A/2-140 DE [subseq from] mol:protein length:285 Hemoglobin Alpha chain\n-#=GS 1o1m_A/146-284 DE [subseq from] mol:protein length:285 Hemoglobin Alpha chain\n-#=GS 1o1l_A/2-140 DE [subseq from] mol:protein length:283 Hemoglobin Alpha chain\n-#=GS 1o1l_A/144-282 DE [subseq from] mol:protein length:283 Hemoglobin Alpha chain\n-#=GS 1hbr_B/1-146 DE [subseq from] mol:protein length:146 PROTEIN (HEMOGLOBIN D)\n-#=GS 1hbr_D/1-146 DE [subseq from] mol:protein length:146 PROTEIN (HEMOGLOBIN D)\n-#=GS 2r80_B/1-146 DE [subseq from] mol:protein length:146 Hemoglobin subunit beta\n-#=GS 2r80_D/1-146 DE [subseq from] mol:protein length:146 Hemoglobin subunit beta\n-#=GS 3dhr_B/1-146 DE [subseq from] mol:protein length:146 Hemoglobin subunit beta\n-#=GS 3dhr_D/1-146 DE [subseq from] mol:protein length:146 Hemoglobin subunit beta\n-#=GS 3dhr_F/1-146 DE [subseq from] mol:protein length:146 Hemoglobin subunit beta\n-#=GS 3dhr_H/1-146 DE [subseq from] mol:protein length:146 Hemoglobin subunit beta\n-#=GS 3mju_B/1-146 DE [subseq from] mol:protein length:146 Hemoglobin subunit beta\n-#=GS 3eok_B/1-146 DE [subseq from] mol:protein length:146 Hemoglobin subunit beta\n-#=GS 1faw_B/1-146 DE [subseq from] mol:protein length:146 HEMOGLOBIN (BETA SUBUNIT)\n-#=GS 1faw_D/1-146 DE [subseq from] mol:protein length:146 HEMOGLOBIN (BETA SUBUNIT)\n-#=GS 2qmb_B/1-146 DE [subseq from] mol:protein length:146 Hemoglobin beta chain\n-#=GS 2qmb_D/1-146 DE [subseq from] mol:protein length:146 Hemoglobin beta chain\n-#=GS 3k8b_B/1-146 DE [subseq from] mol:protein length:146 Hemoglobin beta chain\n-#=GS 3k8b_D/1-146 DE [subseq from] mol:protein length:146 Hemoglobin beta chain\n-#=GS 6zmx_B/1-146 DE [subseq from] mol:protein length:146 Hemoglobin beta chain\n-#=GS 6zmx_D/1-146 DE [subseq from] mol:protein length:146 Hemoglobin beta chain\n-#=GS 6zmy_B/1-146 DE [subseq from] mol:protein length:146 Hemoglobin beta chain\n-#=GS 6zmy_D/1-146 DE [subseq from] mol:protein length:146 Hemoglobin beta chain\n-#=GS 3mjp_B/1-146 DE [subseq from] mol:protein length:146 Hemoglobin subunit beta\n-#=GS 3mjp_D/1-146 DE [subseq from] mol:protein length:146 Hemoglobin subunit beta\n-#=GS 1a4f_B/1-146 DE [subseq from] mol:protein length:146 HEMOGLOBIN (BETA CHAIN)\n-#=GS 1c40_B/1-146 DE [subseq from] mol:protein length:146 PROTEIN (HEMOGLOBIN (BETA CHAIN))\n-#=GS 1hv4_B/1-146 DE [subseq from] mol:protein length:146 HEMOGLOBIN BETA CHAIN\n-#=GS 1hv4_D/1-146 DE [subseq from] mol:protein length:146 HEMOGLOBIN BETA CHAIN\n-#=GS 1hv4_F/1-146 DE [subseq from] mol:protein length:146 HEMOGLOBIN BETA CHAIN\n-#=GS 1'..b'SNLA...................VL.LAQEG.....-....-.--.---------------.----------\n-#=GR 5fzq_B/37-87 PP ....99998855...................44.44433.........................................\n-5fzq_C/37-87 ....IKTLSNLA...................VL.LAQEG.....-....-.--.---------------.----------\n-#=GR 5fzq_C/37-87 PP ....99998855...................44.44433.........................................\n-2xkg_A/5-63 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 2xkg_A/5-63 PP ................................................................................\n-2xkh_A/5-63 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 2xkh_A/5-63 PP ................................................................................\n-6nqw_A/40-93 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 6nqw_A/40-93 PP ................................................................................\n-6nqw_A/127-149 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 6nqw_A/127-149 PP ................................................................................\n-6nqx_A/40-93 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 6nqx_A/40-93 PP ................................................................................\n-6nqx_A/127-149 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 6nqx_A/127-149 PP ................................................................................\n-6nqx_B/40-93 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 6nqx_B/40-93 PP ................................................................................\n-6nqx_B/127-149 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 6nqx_B/127-149 PP ................................................................................\n-6nqx_C/40-93 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 6nqx_C/40-93 PP ................................................................................\n-6nqx_C/127-149 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 6nqx_C/127-149 PP ................................................................................\n-6nqx_D/40-93 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 6nqx_D/40-93 PP ................................................................................\n-6nqx_D/127-149 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 6nqx_D/127-149 PP ................................................................................\n-6nqy_A/40-93 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 6nqy_A/40-93 PP ................................................................................\n-6nqy_A/127-149 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 6nqy_A/127-149 PP ................................................................................\n-6nqy_B/40-93 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 6nqy_B/40-93 PP ................................................................................\n-6nqy_B/127-149 ....--------...................--.-----.....-....-.--.---------------.----------\n-#=GR 6nqy_B/127-149 PP ................................................................................\n-#=GC PP_cons ....********...................**.**99*.....9....*.99.99***9*********.*****99*99\n-#=GC RF ....xxxxxxxx...................xx.xxxxx.....x....x.xx.xxxxxxxxxxxxxxx.xxxxxxxxxx\n-//\n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/msas/B/uniprot_hits.sto
--- a/test-data/multimer_output/msas/B/uniprot_hits.sto Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

[

b"@@ -1,76295 +0,0 @@\n-# STOCKHOLM 1.0\n-#=GF ID chain_B-i1\n-\n-#=GS tr|A0A6B0S8H8|A0A6B0S8H8_9CETA/1-106 DE [subseq from] Uncharacterized protein OS=Bos mutus OX=72004 GN=E5288_WYG004455 PE=3 SV=1\n-#=GS tr|A0A6B0S8H8|A0A6B0S8H8_9CETA/127-271 DE [subseq from] Uncharacterized protein OS=Bos mutus OX=72004 GN=E5288_WYG004455 PE=3 SV=1\n-#=GS tr|A0A6B0S8H8|A0A6B0S8H8_9CETA/271-344 DE [subseq from] Uncharacterized protein OS=Bos mutus OX=72004 GN=E5288_WYG004455 PE=3 SV=1\n-#=GS tr|A0A6B0S8H8|A0A6B0S8H8_9CETA/366-411 DE [subseq from] Uncharacterized protein OS=Bos mutus OX=72004 GN=E5288_WYG004455 PE=3 SV=1\n-#=GS tr|A0A6B0S8H8|A0A6B0S8H8_9CETA/419-562 DE [subseq from] Uncharacterized protein OS=Bos mutus OX=72004 GN=E5288_WYG004455 PE=3 SV=1\n-#=GS tr|A0A6B0SCY9|A0A6B0SCY9_9CETA/1-106 DE [subseq from] Uncharacterized protein OS=Bos mutus OX=72004 GN=E5288_WYG004453 PE=3 SV=1\n-#=GS tr|A0A6B0SCY9|A0A6B0SCY9_9CETA/124-268 DE [subseq from] Uncharacterized protein OS=Bos mutus OX=72004 GN=E5288_WYG004453 PE=3 SV=1\n-#=GS tr|A0A6B0SCY9|A0A6B0SCY9_9CETA/268-332 DE [subseq from] Uncharacterized protein OS=Bos mutus OX=72004 GN=E5288_WYG004453 PE=3 SV=1\n-#=GS tr|A0A6B0SCY9|A0A6B0SCY9_9CETA/335-478 DE [subseq from] Uncharacterized protein OS=Bos mutus OX=72004 GN=E5288_WYG004453 PE=3 SV=1\n-#=GS tr|A0A835ZZF7|A0A835ZZF7_SHEEP/1-105 DE [subseq from] Uncharacterized protein OS=Ovis aries OX=9940 GN=JEQ12_006222 PE=4 SV=1\n-#=GS tr|A0A835ZZF7|A0A835ZZF7_SHEEP/143-287 DE [subseq from] Uncharacterized protein OS=Ovis aries OX=9940 GN=JEQ12_006222 PE=4 SV=1\n-#=GS tr|A0A835ZZF7|A0A835ZZF7_SHEEP/287-367 DE [subseq from] Uncharacterized protein OS=Ovis aries OX=9940 GN=JEQ12_006222 PE=4 SV=1\n-#=GS tr|A0A835ZZF7|A0A835ZZF7_SHEEP/381-521 DE [subseq from] Uncharacterized protein OS=Ovis aries OX=9940 GN=JEQ12_006222 PE=4 SV=1\n-#=GS tr|A0A7J7ET90|A0A7J7ET90_DICBM/1-145 DE [subseq from] Uncharacterized protein OS=Diceros bicornis minor OX=77932 GN=HPG69_005711 PE=3 SV=1\n-#=GS tr|A0A7J7ET90|A0A7J7ET90_DICBM/159-265 DE [subseq from] Uncharacterized protein OS=Diceros bicornis minor OX=77932 GN=HPG69_005711 PE=3 SV=1\n-#=GS tr|A0A7J7ET90|A0A7J7ET90_DICBM/266-388 DE [subseq from] Uncharacterized protein OS=Diceros bicornis minor OX=77932 GN=HPG69_005711 PE=3 SV=1\n-#=GS tr|A0A7J7ET90|A0A7J7ET90_DICBM/388-417 DE [subseq from] Uncharacterized protein OS=Diceros bicornis minor OX=77932 GN=HPG69_005711 PE=3 SV=1\n-#=GS tr|A0A7J7ET90|A0A7J7ET90_DICBM/416-458 DE [subseq from] Uncharacterized protein OS=Diceros bicornis minor OX=77932 GN=HPG69_005711 PE=3 SV=1\n-#=GS tr|A0A6F9C0F3|A0A6F9C0F3_9TELE/2-133 DE [subseq from] Uncharacterized protein OS=Coregonus sp. 'balchen' OX=861768 GN=CSTEINMANNI_LOCUS3426706 PE=3 SV=1\n-#=GS tr|A0A6F9C0F3|A0A6F9C0F3_9TELE/135-242 DE [subseq from] Uncharacterized protein OS=Coregonus sp. 'balchen' OX=861768 GN=CSTEINMANNI_LOCUS3426706 PE=3 SV=1\n-#=GS tr|A0A6F9C0F3|A0A6F9C0F3_9TELE/250-392 DE [subseq from] Uncharacterized protein OS=Coregonus sp. 'balchen' OX=861768 GN=CSTEINMANNI_LOCUS3426706 PE=3 SV=1\n-#=GS tr|A0A6F9C0F3|A0A6F9C0F3_9TELE/426-568 DE [subseq from] Uncharacterized protein OS=Coregonus sp. 'balchen' OX=861768 GN=CSTEINMANNI_LOCUS3426706 PE=3 SV=1\n-#=GS tr|A0A6F9C0F3|A0A6F9C0F3_9TELE/697-843 DE [subseq from] Uncharacterized protein OS=Coregonus sp. 'balchen' OX=861768 GN=CSTEINMANNI_LOCUS3426706 PE=3 SV=1\n-#=GS tr|A0A484GX98|A0A484GX98_SOUCH/1-145 DE [subseq from] Uncharacterized protein OS=Sousa chinensis OX=103600 GN=DBR06_SOUSAS15710078 PE=3 SV=1\n-#=GS tr|A0A484GX98|A0A484GX98_SOUCH/176-322 DE [subseq from] Uncharacterized protein OS=Sousa chinensis OX=103600 GN=DBR06_SOUSAS15710078 PE=3 SV=1\n-#=GS tr|L5KDM3|L5KDM3_PTEAL/1-134 DE [subseq from] Hemoglobin subunit beta OS=Pteropus alecto OX=9402 GN=PAL_GLEAN10003334 PE=3 SV=1\n-#=GS tr|L5KDM3|L5KDM3_PTEAL/217-363 DE [subseq from] Hemoglobin subunit beta OS=Pteropus alecto OX=9402 GN=PAL_GLEAN10003334 P"..b'...*............*...*..****.......9........9.9.8.7.54.....4666777777.6.655........\n-tr|A0A7L2H3J8|A0A7L2H3J8_SAGSE/2-107 ------L----------T-G-V-----------M------------L---E--VIAE-------E--------Y-A-N-D-FT-P-E-AHGAWTKM----------------\n-#=GR tr|A0A7L2H3J8|A0A7L2H3J8_SAGSE/2-107 PP ......*..........*.*.*...........*............*...*..****.......*........*.*.*.*.**.*.*.****9987................\n-sp|B7U9B5|MYG_CAPHI/7-147 ------I----------S-D-A-----------I------------I---H--VLHA-------K--------H-P-S-D-FG-A-D-AQGAMSKALE-L-FRNDMA-AQY-\n-#=GR sp|B7U9B5|MYG_CAPHI/7-147 PP ......*..........*.*.*...........*............*...*..**88.......8........8.9.9.*.**.*.*.*******999.8.888888.776.\n-tr|A0A7K6KIA0|A0A7K6KIA0_9PASE/2-108 ------L----------T-G-V-----------M------------L---E--VIAE-------E--------Y-P-N-D-FT-P-E-AHGAWTKMK---------------\n-#=GR tr|A0A7K6KIA0|A0A7K6KIA0_9PASE/2-108 PP ......*..........*.*.*...........*............*...*..****.......*........*.*.*.*.**.*.*.****99975...............\n-tr|A0A7K6X3T0|A0A7K6X3T0_9PASE/2-108 ------L----------T-G-V-----------M------------L---E--VIAE-------E--------Y-P-N-D-FT-P-E-AHGAWTKMK---------------\n-#=GR tr|A0A7K6X3T0|A0A7K6X3T0_9PASE/2-108 PP ......*..........*.*.*...........*............*...*..****.......*........*.*.*.*.**.*.*.****99975...............\n-tr|A0A7K7HM72|A0A7K7HM72_9PASS/2-108 ------L----------T-G-V-----------M------------L---E--VIAE-------E--------Y-P-N-D-FT-P-E-AHGAWTKMK---------------\n-#=GR tr|A0A7K7HM72|A0A7K7HM72_9PASS/2-108 PP ......*..........*.*.*...........*............*...*..****.......*........*.*.*.*.**.*.*.****99975...............\n-tr|A0A7K8WGE0|A0A7K8WGE0_9FURN/2-108 ------L----------T-G-V-----------M------------L---E--VIAE-------E--------Y-P-N-D-FT-P-E-AHGAWTKMK---------------\n-#=GR tr|A0A7K8WGE0|A0A7K8WGE0_9FURN/2-108 PP ......*..........*.*.*...........*............*...*..****.......*........*.*.*.*.**.*.*.****99975...............\n-tr|A0A7L1ZZD9|A0A7L1ZZD9_LEILU/2-108 ------L----------T-G-V-----------M------------L---E--VIAE-------E--------Y-P-N-D-FT-P-E-AHGAWTKMK---------------\n-#=GR tr|A0A7L1ZZD9|A0A7L1ZZD9_LEILU/2-108 PP ......*..........*.*.*...........*............*...*..****.......*........*.*.*.*.**.*.*.****99975...............\n-tr|A0A7L2MXJ3|A0A7L2MXJ3_9PASS/2-108 ------L----------T-G-V-----------M------------L---E--VIAE-------E--------Y-P-N-D-FT-P-E-AHGAWTKMK---------------\n-#=GR tr|A0A7L2MXJ3|A0A7L2MXJ3_9PASS/2-108 PP ......*..........*.*.*...........*............*...*..****.......*........*.*.*.*.**.*.*.****99975...............\n-tr|A0A093CC64|A0A093CC64_TAUER/1-116 ------I----------S-E-V-----------I------------I---K--VIAE-------K--------H-P-A-D-FG-A-D-SQAAMKKALE-L-FRNDMA-SKY-\n-#=GR tr|A0A093CC64|A0A093CC64_TAUER/1-116 PP ......*..........*.*.*...........*............*...*..****.......*........*.*.*.*.**.*.*.**********.*.*****9.999.\n-tr|A0A6P4YC67|A0A6P4YC67_BRABE/34-149 ------L----------G-N-V-----------L------------M---K--GLGA-------V--------L-G-A-D-FT-E-E-VQGAWAA-----------------\n-#=GR tr|A0A6P4YC67|A0A6P4YC67_BRABE/34-149 PP ......*..........*.*.*...........*............*...*..****.......*........*.*.*.*.**.*.*.**99865.................\n-tr|A0A1A8AJH4|A0A1A8AJH4_NOTFU/9-133 ------I----------S-E-V-----------I------------G---K--VMAE-------K--------A-G-L-D-AA-----GQQALRNVMA-V-VI---------\n-#=GR tr|A0A1A8AJH4|A0A1A8AJH4_NOTFU/9-133 PP ......*..........*.*.*...........*............*...*..****.......9........9.9.8.7.54.....4666677776.6.65.........\n-#=GC PP_cons ......*..........*.*.*...........*............*...*..****.......*........*.*.*.*.**.*.*.********9*.*.******.**99\n-#=GC RF ......x..........x.x.x...........x............x...x..xxxx.......x........x.x.x.x.xx.x.x.xxxxxxxxxx.x.xxxxxx.xxxx\n-//\n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/msas/B/uniref90_hits.sto
--- a/test-data/multimer_output/msas/B/uniref90_hits.sto Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

[

b"@@ -1,14608 +0,0 @@\n-# STOCKHOLM 1.0\n-\n-#=GS UniRef90_A0A835ZZF7/1-105 DE [subseq from] Uncharacterized protein n=1 Tax=Ovis aries TaxID=9940 RepID=A0A835ZZF7_SHEEP\n-#=GS UniRef90_A0A835ZZF7/143-287 DE [subseq from] Uncharacterized protein n=1 Tax=Ovis aries TaxID=9940 RepID=A0A835ZZF7_SHEEP\n-#=GS UniRef90_A0A835ZZF7/287-367 DE [subseq from] Uncharacterized protein n=1 Tax=Ovis aries TaxID=9940 RepID=A0A835ZZF7_SHEEP\n-#=GS UniRef90_A0A835ZZF7/381-521 DE [subseq from] Uncharacterized protein n=1 Tax=Ovis aries TaxID=9940 RepID=A0A835ZZF7_SHEEP\n-#=GS UniRef90_A0A7J7ET90/1-145 DE [subseq from] Uncharacterized protein n=4 Tax=Boreoeutheria TaxID=1437010 RepID=A0A7J7ET90_DICBM\n-#=GS UniRef90_A0A7J7ET90/159-265 DE [subseq from] Uncharacterized protein n=4 Tax=Boreoeutheria TaxID=1437010 RepID=A0A7J7ET90_DICBM\n-#=GS UniRef90_A0A7J7ET90/266-388 DE [subseq from] Uncharacterized protein n=4 Tax=Boreoeutheria TaxID=1437010 RepID=A0A7J7ET90_DICBM\n-#=GS UniRef90_A0A7J7ET90/388-417 DE [subseq from] Uncharacterized protein n=4 Tax=Boreoeutheria TaxID=1437010 RepID=A0A7J7ET90_DICBM\n-#=GS UniRef90_A0A7J7ET90/416-458 DE [subseq from] Uncharacterized protein n=4 Tax=Boreoeutheria TaxID=1437010 RepID=A0A7J7ET90_DICBM\n-#=GS UniRef90_A0A6F9C0F3/2-133 DE [subseq from] Uncharacterized protein n=1 Tax=Coregonus sp. 'balchen' TaxID=861768 RepID=A0A6F9C0F3_9TELE\n-#=GS UniRef90_A0A6F9C0F3/135-242 DE [subseq from] Uncharacterized protein n=1 Tax=Coregonus sp. 'balchen' TaxID=861768 RepID=A0A6F9C0F3_9TELE\n-#=GS UniRef90_A0A6F9C0F3/250-392 DE [subseq from] Uncharacterized protein n=1 Tax=Coregonus sp. 'balchen' TaxID=861768 RepID=A0A6F9C0F3_9TELE\n-#=GS UniRef90_A0A6F9C0F3/426-568 DE [subseq from] Uncharacterized protein n=1 Tax=Coregonus sp. 'balchen' TaxID=861768 RepID=A0A6F9C0F3_9TELE\n-#=GS UniRef90_A0A6F9C0F3/697-843 DE [subseq from] Uncharacterized protein n=1 Tax=Coregonus sp. 'balchen' TaxID=861768 RepID=A0A6F9C0F3_9TELE\n-#=GS UniRef90_A0A484GX98/1-145 DE [subseq from] Uncharacterized protein n=2 Tax=Delphinidae TaxID=9726 RepID=A0A484GX98_SOUCH\n-#=GS UniRef90_A0A484GX98/176-322 DE [subseq from] Uncharacterized protein n=2 Tax=Delphinidae TaxID=9726 RepID=A0A484GX98_SOUCH\n-#=GS UniRef90_A0A061I7G5/1-145 DE [subseq from] Olfactory receptor 52Z1-like protein n=1 Tax=Cricetulus griseus TaxID=10029 RepID=A0A061I7G5_CRIGR\n-#=GS UniRef90_A0A061I7G5/151-295 DE [subseq from] Olfactory receptor 52Z1-like protein n=1 Tax=Cricetulus griseus TaxID=10029 RepID=A0A061I7G5_CRIGR\n-#=GS UniRef90_A0A061I7G5/296-341 DE [subseq from] Olfactory receptor 52Z1-like protein n=1 Tax=Cricetulus griseus TaxID=10029 RepID=A0A061I7G5_CRIGR\n-#=GS UniRef90_A0A315V4X2/1-133 DE [subseq from] Uncharacterized protein n=1 Tax=Gambusia affinis TaxID=33528 RepID=A0A315V4X2_GAMAF\n-#=GS UniRef90_A0A315V4X2/136-276 DE [subseq from] Uncharacterized protein n=1 Tax=Gambusia affinis TaxID=33528 RepID=A0A315V4X2_GAMAF\n-#=GS UniRef90_A0A315V4X2/273-386 DE [subseq from] Uncharacterized protein n=1 Tax=Gambusia affinis TaxID=33528 RepID=A0A315V4X2_GAMAF\n-#=GS UniRef90_A0A315V4X2/386-524 DE [subseq from] Uncharacterized protein n=1 Tax=Gambusia affinis TaxID=33528 RepID=A0A315V4X2_GAMAF\n-#=GS UniRef90_A0A315V4X2/525-664 DE [subseq from] Uncharacterized protein n=1 Tax=Gambusia affinis TaxID=33528 RepID=A0A315V4X2_GAMAF\n-#=GS UniRef90_B3RFA9/1-144 DE [subseq from] Uncharacterized protein SH_m009_jsmB0827r n=1 Tax=Sorex araneus TaxID=42254 RepID=B3RFA9_SORAR\n-#=GS UniRef90_B3RFA9/143-259 DE [subseq from] Uncharacterized protein SH_m009_jsmB0827r n=1 Tax=Sorex araneus TaxID=42254 RepID=B3RFA9_SORAR\n-#=GS UniRef90_B3RFA9/260-301 DE [subseq from] Uncharacterized protein SH_m009_jsmB0827r n=1 Tax=Sorex araneus TaxID=42254 RepID=B3RFA9_SORAR\n-#=GS UniRef90_A0A4U1FBG3/66-210 DE [subseq from] Uncharacterized protein n=1 Tax=Monodon monoceros T"..b' Q-T-----------I------------L---C--VFEE-------L--------L--A-D-E-FT-TE-MKLSWE---KFFD-A------------\n-UniRef90_A0A351SFX5/1-129 E-C-----------L------------I---W--TLNQ-------G--------L--G-D-E-FT-DE-LEAAWV---KTYT-A-VADVM------\n-UniRef90_UPI0019623B28/10-135 E-V-----------I------------V---T--VAAE-------K--------L--D---R-FG-PD-AKTALK---NVLK--------------\n-UniRef90_A0A091DYW0/64-173 G-V-----------I------------L---E--LIAE-------E--------C--A-N-D-FP-PE-AQRAWA---KLR---------------\n-UniRef90_UPI00083C382C/24-158 E-V-----------M------------L---D--VLRQ-------A--------L--G-R-Q-YT-PE-VAEAWR---KTL---------------\n-UniRef90_C3YSB9/38-151 N-V-----------L------------M---K--GLTA-------V--------L--G-K-D-FT-EE-VQGAW----------------------\n-UniRef90_A0A7L2H3J8/2-107 G-V-----------M------------L---E--VIAE-------E--------Y--A-N-D-FT-PE-AHGAWT---KM----------------\n-UniRef90_UPI00109FCD10/130-268 Q-T-----------I------------L---C--VFQE-------L--------L--A-D-E-FT-ND-VKLSWE---KFFD-A------------\n-UniRef90_UPI00159072DD/41-157 Q-T-----------I------------L---C--VFQE-------L--------L--E-D-E-FT-DD-MRLSWV---KFF---------------\n-UniRef90_UPI00109EFDB0/10-134 E-V-----------I------------V---A--VVAE-------K--------L--D---G-FG-PD-AQTALK---NVL---------------\n-UniRef90_A0A6P4YC67/34-149 N-V-----------L------------M---K--GLGA-------V--------L--G-A-D-FT-EE-VQGAWA---A-----------------\n-UniRef90_A0A1A8AJH4/9-133 E-V-----------I------------G---K--VMAE-------K--------A--G-L-D-AA----GQQALR---NVMA-V-VI---------\n-UniRef90_Q9PWI1/1-64 ------------------------------------------------------------------------------------------------\n-UniRef90_P04247/7-147 E-I-----------I------------I---E--VLKK-------R--------H--S-G-D-FG-AD-AQGAMS---KALE-L-FRNDIA-AKY-\n-UniRef90_Q2LC33/10-119 E-V-----------L------------V---K--VMAE-------K--------A--G-L-D-T--------------------------------\n-UniRef90_UPI001922BBBD/149-267 R-L-----------Q------------W---G--SRAA-------R--------P--G-D-E-LT-VE-THAAGD---EFLT-H-VATVLT-EKY-\n-UniRef90_A0A813QGG7/25-154 G-V-----------L------------L---D--TLSD-------G--------L--K-E-K-FT-PE-VKQAWL---KF----------------\n-UniRef90_S7Q7N2/84-223 D-S-----------I------------I---K--VLKS-------K--------L--G-G-D-FG-DD-AQGAMK---KALE-L-FRNDMA-AKY-\n-UniRef90_A0A7L2SQT0/2-75 ------------------------------------------------------------------------------------------------\n-UniRef90_C0A1I8/2-132 E-V-----------I------------V---K--HMAE-------K--------A--G-L-D-GA----GQEALR---KVMA-V-V----------\n-UniRef90_A0A3B3I7H0/21-101 N-G-----------I---------------------------------------------------------------------------------\n-UniRef90_A0A4W5MKD4/22-141 N-Q-----------A------------T---CFHITSH-------H--------H-----------------------------------------\n-UniRef90_G3UIL0/19-126 ------------------------------------------------------------------------------------------------\n-UniRef90_UPI0014555C47/35-142 G-V-----------I------------L---E--LIAE-------E--------C--A-N-D-FP-PE-AQRAWA---KLR---------------\n-UniRef90_A0A6P7NG34/11-121 V-V-----------I------------A---K--VLEE-------K--------A--G-L-D-A--------AG----------------------\n-UniRef90_P80017/12-156 K-V-----------L------------M---E--AIKA-------E--------L--G-V-G-FT-KQ-VHDAWA---KTFA-I-VQGVLI-TK--\n-UniRef90_A0A096M318/128-238 D-C-----------L------------T---I--VIAS-------K--------M--G-S-G-FT-PE-IQATFQ---KFLA-V-VVSALG-KQYH\n-UniRef90_A0A0P7UGB6/8-117 E-V-----------I------------V---K--VFAE-------K--------A--G--------------------------------------\n-#=GC RF x.x...........x............x...x..xxxx.......x........x..x.x.x.xx.xx.xxxxxx...xxxx.x.xxxxxx.xxxx\n-//\n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/msas/chain_id_map.json
--- a/test-data/multimer_output/msas/chain_id_map.json Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

[

@@ -1,10 +0,0 @@
-{
-    "A": {
-        "description": "NP_000549.1 hemoglobin subunit alpha [Homo sapiens]",
-        "sequence": "MVLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR"
-    },
-    "B": {
-        "description": "NP_000509.1 hemoglobin subunit beta [Homo sapiens]",
-        "sequence": "MVHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH"
-    }
-}
\ No newline at end of file

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/ranked_0.pdb
--- a/test-data/multimer_output/ranked_0.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,4420 +0,0 @@\n-ATOM 1 N MET A 1 4.999 -14.657 8.781 1.00 67.59 N \n-ATOM 2 H MET A 1 4.287 -14.896 8.105 1.00 67.59 H \n-ATOM 3 H2 MET A 1 5.378 -15.517 9.151 1.00 67.59 H \n-ATOM 4 H3 MET A 1 5.729 -14.130 8.323 1.00 67.59 H \n-ATOM 5 CA MET A 1 4.375 -13.863 9.860 1.00 67.59 C \n-ATOM 6 HA MET A 1 5.102 -13.682 10.651 1.00 67.59 H \n-ATOM 7 C MET A 1 3.245 -14.681 10.438 1.00 67.59 C \n-ATOM 8 CB MET A 1 3.850 -12.513 9.343 1.00 67.59 C \n-ATOM 9 HB2 MET A 1 2.808 -12.372 9.633 1.00 67.59 H \n-ATOM 10 HB3 MET A 1 3.913 -12.464 8.256 1.00 67.59 H \n-ATOM 11 O MET A 1 2.464 -15.220 9.670 1.00 67.59 O \n-ATOM 12 CG MET A 1 4.678 -11.388 9.958 1.00 67.59 C \n-ATOM 13 HG2 MET A 1 4.607 -11.467 11.043 1.00 67.59 H \n-ATOM 14 HG3 MET A 1 5.725 -11.505 9.677 1.00 67.59 H \n-ATOM 15 SD MET A 1 4.142 -9.733 9.503 1.00 67.59 S \n-ATOM 16 CE MET A 1 4.799 -9.523 7.826 1.00 67.59 C \n-ATOM 17 HE1 MET A 1 5.885 -9.618 7.839 1.00 67.59 H \n-ATOM 18 HE2 MET A 1 4.368 -10.268 7.158 1.00 67.59 H \n-ATOM 19 HE3 MET A 1 4.535 -8.531 7.461 1.00 67.59 H \n-ATOM 20 N VAL A 2 3.190 -14.836 11.755 1.00 81.89 N \n-ATOM 21 H VAL A 2 3.825 -14.340 12.364 1.00 81.89 H \n-ATOM 22 CA VAL A 2 2.071 -15.538 12.392 1.00 81.89 C \n-ATOM 23 HA VAL A 2 1.695 -16.310 11.721 1.00 81.89 H \n-ATOM 24 C VAL A 2 0.952 -14.525 12.624 1.00 81.89 C \n-ATOM 25 CB VAL A 2 2.517 -16.241 13.688 1.00 81.89 C \n-ATOM 26 HB VAL A 2 2.878 -15.497 14.397 1.00 81.89 H \n-ATOM 27 O VAL A 2 1.205 -13.440 13.148 1.00 81.89 O \n-ATOM 28 CG1 VAL A 2 1.358 -17.014 14.327 1.00 81.89 C \n-ATOM 29 HG11 VAL A 2 0.562 -16.331 14.624 1.00 81.89 H \n-ATOM 30 HG12 VAL A 2 0.962 -17.753 13.631 1.00 81.89 H \n-ATOM 31 HG13 VAL A 2 1.709 -17.526 15.223 1.00 81.89 H \n-ATOM 32 CG2 VAL A 2 3.650 -17.239 13.402 1.00 81.89 C \n-ATOM 33 HG21 VAL A 2 4.540 -16.721 13.044 1.00 81.89 H \n-ATOM 34 HG22 VAL A 2 3.330 -17.972 12.660 1.00 81.89 H \n-ATOM 35 HG23 VAL A 2 3.916 -17.763 14.320 1.00 81.89 H \n-ATOM 36 N LEU A 3 -0.269 -14.863 12.208 1.00 96.41 N \n-ATOM 37 H LEU A 3 -0.403 -15.762 11.769 1.00 96.41 H \n-ATOM 38 CA LEU A 3 -1.456 -14.053 12.478 1.00 96.41 C \n-ATOM 39 HA LEU A 3 -1.199 -12.996 12.407 1.00 96.41 H \n-ATOM 40 C LEU A 3 -1.926 -14.315 13.908 1.00 96.41 C \n-ATOM 41 CB LEU A 3 -2.563 -14.363 11.453 1.00 96.41 C \n-ATOM 42 HB2 LEU A 3 -2.768 -15.433 11.477 1.00 96.41 H \n-ATOM 43 HB3 LEU A 3 -3.472 -13.843 11.753 1.00 96.41 H \n-ATOM 44 O LEU A 3 -2.304 -15.437 14.255 1.00 96.41 O \n-ATOM 45 CG LEU A 3 -2.224 -13.953 10.009 1.00 96.41 C \n-ATOM 46 HG LEU A 3 -1.272 -14.397 9.718 1.00 96.41 H \n-ATOM 47 CD1 LEU A 3 -3.303 -14.472 9.061 1.00 96.41 C \n-ATOM 48 HD11 LEU A 3 -3.030 -14.233 8.033 1.00 96.41 H \n-ATOM 49 HD12 LEU A 3 -4.264 -14.'..b' 24.725 11.426 -3.507 1.00 94.96 H \n-ATOM 4371 HD3 LYS B 145 25.178 12.240 -1.999 1.00 94.96 H \n-ATOM 4372 CE LYS B 145 24.195 13.514 -3.432 1.00 94.96 C \n-ATOM 4373 HE2 LYS B 145 23.918 13.362 -4.475 1.00 94.96 H \n-ATOM 4374 HE3 LYS B 145 23.368 14.018 -2.932 1.00 94.96 H \n-ATOM 4375 NZ LYS B 145 25.411 14.342 -3.298 1.00 94.96 N \n-ATOM 4376 HZ1 LYS B 145 25.523 14.565 -2.320 1.00 94.96 H \n-ATOM 4377 HZ2 LYS B 145 25.321 15.232 -3.768 1.00 94.96 H \n-ATOM 4378 HZ3 LYS B 145 26.243 13.845 -3.582 1.00 94.96 H \n-ATOM 4379 N TYR B 146 23.210 6.833 -1.453 1.00 94.48 N \n-ATOM 4380 H TYR B 146 22.440 6.801 -2.106 1.00 94.48 H \n-ATOM 4381 CA TYR B 146 23.626 5.571 -0.851 1.00 94.48 C \n-ATOM 4382 HA TYR B 146 24.091 5.765 0.116 1.00 94.48 H \n-ATOM 4383 C TYR B 146 24.669 4.903 -1.750 1.00 94.48 C \n-ATOM 4384 CB TYR B 146 22.408 4.669 -0.624 1.00 94.48 C \n-ATOM 4385 HB2 TYR B 146 22.775 3.664 -0.413 1.00 94.48 H \n-ATOM 4386 HB3 TYR B 146 21.826 4.602 -1.544 1.00 94.48 H \n-ATOM 4387 O TYR B 146 24.502 4.869 -2.974 1.00 94.48 O \n-ATOM 4388 CG TYR B 146 21.498 5.097 0.515 1.00 94.48 C \n-ATOM 4389 CD1 TYR B 146 21.384 4.268 1.645 1.00 94.48 C \n-ATOM 4390 HD1 TYR B 146 21.964 3.359 1.710 1.00 94.48 H \n-ATOM 4391 CD2 TYR B 146 20.777 6.309 0.466 1.00 94.48 C \n-ATOM 4392 HD2 TYR B 146 20.878 6.969 -0.383 1.00 94.48 H \n-ATOM 4393 CE1 TYR B 146 20.539 4.633 2.705 1.00 94.48 C \n-ATOM 4394 HE1 TYR B 146 20.482 3.998 3.577 1.00 94.48 H \n-ATOM 4395 CE2 TYR B 146 19.933 6.682 1.529 1.00 94.48 C \n-ATOM 4396 HE2 TYR B 146 19.390 7.615 1.506 1.00 94.48 H \n-ATOM 4397 OH TYR B 146 18.943 6.158 3.640 1.00 94.48 O \n-ATOM 4398 HH TYR B 146 18.839 5.397 4.216 1.00 94.48 H \n-ATOM 4399 CZ TYR B 146 19.800 5.832 2.642 1.00 94.48 C \n-ATOM 4400 N HIS B 147 25.726 4.372 -1.146 1.00 80.78 N \n-ATOM 4401 H HIS B 147 25.755 4.339 -0.137 1.00 80.78 H \n-ATOM 4402 CA HIS B 147 26.876 3.770 -1.817 1.00 80.78 C \n-ATOM 4403 HA HIS B 147 26.636 3.572 -2.862 1.00 80.78 H \n-ATOM 4404 C HIS B 147 27.219 2.411 -1.208 1.00 80.78 C \n-ATOM 4405 CB HIS B 147 28.060 4.749 -1.750 1.00 80.78 C \n-ATOM 4406 HB2 HIS B 147 28.248 5.012 -0.709 1.00 80.78 H \n-ATOM 4407 HB3 HIS B 147 28.948 4.246 -2.132 1.00 80.78 H \n-ATOM 4408 O HIS B 147 26.939 2.227 -0.001 1.00 80.78 O \n-ATOM 4409 CG HIS B 147 27.844 6.005 -2.557 1.00 80.78 C \n-ATOM 4410 CD2 HIS B 147 27.749 7.295 -2.104 1.00 80.78 C \n-ATOM 4411 HD2 HIS B 147 27.806 7.606 -1.072 1.00 80.78 H \n-ATOM 4412 ND1 HIS B 147 27.662 6.042 -3.916 1.00 80.78 N \n-ATOM 4413 HD1 HIS B 147 27.555 5.220 -4.493 1.00 80.78 H \n-ATOM 4414 CE1 HIS B 147 27.470 7.319 -4.279 1.00 80.78 C \n-ATOM 4415 HE1 HIS B 147 27.258 7.649 -5.285 1.00 80.78 H \n-ATOM 4416 NE2 HIS B 147 27.529 8.131 -3.213 1.00 80.78 N \n-ATOM 4417 OXT HIS B 147 27.736 1.584 -1.989 1.00 80.78 O \n-TER 4418 HIS B 147 \n-END \n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/ranked_1.pdb
--- a/test-data/multimer_output/ranked_1.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,4420 +0,0 @@\n-ATOM 1 N MET A 1 12.122 -10.122 -7.912 1.00 68.86 N \n-ATOM 2 H MET A 1 11.942 -9.258 -8.403 1.00 68.86 H \n-ATOM 3 H2 MET A 1 12.360 -9.912 -6.954 1.00 68.86 H \n-ATOM 4 H3 MET A 1 12.901 -10.583 -8.360 1.00 68.86 H \n-ATOM 5 CA MET A 1 10.911 -10.969 -7.977 1.00 68.86 C \n-ATOM 6 HA MET A 1 11.116 -11.934 -7.514 1.00 68.86 H \n-ATOM 7 C MET A 1 10.574 -11.207 -9.433 1.00 68.86 C \n-ATOM 8 CB MET A 1 9.721 -10.315 -7.256 1.00 68.86 C \n-ATOM 9 HB2 MET A 1 9.959 -9.288 -6.980 1.00 68.86 H \n-ATOM 10 HB3 MET A 1 8.849 -10.294 -7.909 1.00 68.86 H \n-ATOM 11 O MET A 1 10.541 -10.250 -10.196 1.00 68.86 O \n-ATOM 12 CG MET A 1 9.356 -11.108 -6.001 1.00 68.86 C \n-ATOM 13 HG2 MET A 1 9.108 -12.127 -6.298 1.00 68.86 H \n-ATOM 14 HG3 MET A 1 10.205 -11.143 -5.319 1.00 68.86 H \n-ATOM 15 SD MET A 1 7.930 -10.425 -5.138 1.00 68.86 S \n-ATOM 16 CE MET A 1 8.685 -9.182 -4.053 1.00 68.86 C \n-ATOM 17 HE1 MET A 1 7.927 -8.453 -3.764 1.00 68.86 H \n-ATOM 18 HE2 MET A 1 9.068 -9.665 -3.154 1.00 68.86 H \n-ATOM 19 HE3 MET A 1 9.494 -8.667 -4.569 1.00 68.86 H \n-ATOM 20 N VAL A 2 10.385 -12.462 -9.823 1.00 83.07 N \n-ATOM 21 H VAL A 2 10.375 -13.215 -9.149 1.00 83.07 H \n-ATOM 22 CA VAL A 2 9.994 -12.804 -11.193 1.00 83.07 C \n-ATOM 23 HA VAL A 2 10.358 -12.038 -11.878 1.00 83.07 H \n-ATOM 24 C VAL A 2 8.468 -12.819 -11.267 1.00 83.07 C \n-ATOM 25 CB VAL A 2 10.620 -14.143 -11.630 1.00 83.07 C \n-ATOM 26 HB VAL A 2 10.250 -14.940 -10.985 1.00 83.07 H \n-ATOM 27 O VAL A 2 7.812 -13.386 -10.390 1.00 83.07 O \n-ATOM 28 CG1 VAL A 2 10.265 -14.478 -13.082 1.00 83.07 C \n-ATOM 29 HG11 VAL A 2 10.748 -15.411 -13.373 1.00 83.07 H \n-ATOM 30 HG12 VAL A 2 10.600 -13.685 -13.750 1.00 83.07 H \n-ATOM 31 HG13 VAL A 2 9.189 -14.615 -13.190 1.00 83.07 H \n-ATOM 32 CG2 VAL A 2 12.152 -14.093 -11.518 1.00 83.07 C \n-ATOM 33 HG21 VAL A 2 12.461 -13.972 -10.480 1.00 83.07 H \n-ATOM 34 HG22 VAL A 2 12.550 -13.274 -12.117 1.00 83.07 H \n-ATOM 35 HG23 VAL A 2 12.576 -15.029 -11.882 1.00 83.07 H \n-ATOM 36 N LEU A 3 7.906 -12.177 -12.291 1.00 96.79 N \n-ATOM 37 H LEU A 3 8.501 -11.725 -12.970 1.00 96.79 H \n-ATOM 38 CA LEU A 3 6.470 -12.210 -12.564 1.00 96.79 C \n-ATOM 39 HA LEU A 3 5.920 -12.168 -11.624 1.00 96.79 H \n-ATOM 40 C LEU A 3 6.118 -13.532 -13.242 1.00 96.79 C \n-ATOM 41 CB LEU A 3 6.061 -11.006 -13.433 1.00 96.79 C \n-ATOM 42 HB2 LEU A 3 5.017 -11.124 -13.724 1.00 96.79 H \n-ATOM 43 HB3 LEU A 3 6.663 -11.013 -14.342 1.00 96.79 H \n-ATOM 44 O LEU A 3 6.607 -13.830 -14.335 1.00 96.79 O \n-ATOM 45 CG LEU A 3 6.221 -9.643 -12.739 1.00 96.79 C \n-ATOM 46 HG LEU A 3 7.241 -9.542 -12.369 1.00 96.79 H \n-ATOM 47 CD1 LEU A 3 5.963 -8.522 -13.742 1.00 96.79 C \n-ATOM 48 HD11 LEU A 3 6.127 -7.559 -13.258 1.00 96.79 H \n-ATOM 49 HD12 LEU A 3 6.651 -8.'..b' 9.507 -1.223 25.383 1.00 95.60 H \n-ATOM 4371 HD3 LYS B 145 9.245 -2.807 26.131 1.00 95.60 H \n-ATOM 4372 CE LYS B 145 7.750 -1.337 26.628 1.00 95.60 C \n-ATOM 4373 HE2 LYS B 145 6.744 -1.633 26.329 1.00 95.60 H \n-ATOM 4374 HE3 LYS B 145 7.814 -0.251 26.565 1.00 95.60 H \n-ATOM 4375 NZ LYS B 145 8.009 -1.828 27.998 1.00 95.60 N \n-ATOM 4376 HZ1 LYS B 145 7.792 -2.814 28.025 1.00 95.60 H \n-ATOM 4377 HZ2 LYS B 145 7.403 -1.402 28.684 1.00 95.60 H \n-ATOM 4378 HZ3 LYS B 145 8.983 -1.743 28.252 1.00 95.60 H \n-ATOM 4379 N TYR B 146 11.438 -3.170 20.905 1.00 94.88 N \n-ATOM 4380 H TYR B 146 11.054 -2.361 20.439 1.00 94.88 H \n-ATOM 4381 CA TYR B 146 12.482 -3.916 20.209 1.00 94.88 C \n-ATOM 4382 HA TYR B 146 12.443 -4.961 20.515 1.00 94.88 H \n-ATOM 4383 C TYR B 146 13.855 -3.368 20.608 1.00 94.88 C \n-ATOM 4384 CB TYR B 146 12.258 -3.855 18.692 1.00 94.88 C \n-ATOM 4385 HB2 TYR B 146 13.183 -4.167 18.207 1.00 94.88 H \n-ATOM 4386 HB3 TYR B 146 12.075 -2.823 18.391 1.00 94.88 H \n-ATOM 4387 O TYR B 146 14.034 -2.148 20.688 1.00 94.88 O \n-ATOM 4388 CG TYR B 146 11.130 -4.736 18.185 1.00 94.88 C \n-ATOM 4389 CD1 TYR B 146 11.422 -5.789 17.300 1.00 94.88 C \n-ATOM 4390 HD1 TYR B 146 12.441 -5.975 16.995 1.00 94.88 H \n-ATOM 4391 CD2 TYR B 146 9.803 -4.544 18.621 1.00 94.88 C \n-ATOM 4392 HD2 TYR B 146 9.568 -3.760 19.326 1.00 94.88 H \n-ATOM 4393 CE1 TYR B 146 10.396 -6.639 16.853 1.00 94.88 C \n-ATOM 4394 HE1 TYR B 146 10.633 -7.479 16.217 1.00 94.88 H \n-ATOM 4395 CE2 TYR B 146 8.776 -5.392 18.178 1.00 94.88 C \n-ATOM 4396 HE2 TYR B 146 7.770 -5.271 18.553 1.00 94.88 H \n-ATOM 4397 OH TYR B 146 8.064 -7.251 16.890 1.00 94.88 O \n-ATOM 4398 HH TYR B 146 7.249 -7.004 17.334 1.00 94.88 H \n-ATOM 4399 CZ TYR B 146 9.071 -6.437 17.284 1.00 94.88 C \n-ATOM 4400 N HIS B 147 14.808 -4.265 20.840 1.00 81.24 N \n-ATOM 4401 H HIS B 147 14.623 -5.242 20.662 1.00 81.24 H \n-ATOM 4402 CA HIS B 147 16.161 -3.970 21.310 1.00 81.24 C \n-ATOM 4403 HA HIS B 147 16.383 -2.913 21.164 1.00 81.24 H \n-ATOM 4404 C HIS B 147 17.206 -4.731 20.494 1.00 81.24 C \n-ATOM 4405 CB HIS B 147 16.250 -4.301 22.809 1.00 81.24 C \n-ATOM 4406 HB2 HIS B 147 15.958 -5.340 22.963 1.00 81.24 H \n-ATOM 4407 HB3 HIS B 147 17.287 -4.195 23.126 1.00 81.24 H \n-ATOM 4408 O HIS B 147 16.865 -5.822 19.984 1.00 81.24 O \n-ATOM 4409 CG HIS B 147 15.396 -3.405 23.670 1.00 81.24 C \n-ATOM 4410 CD2 HIS B 147 14.306 -3.749 24.427 1.00 81.24 C \n-ATOM 4411 HD2 HIS B 147 13.886 -4.740 24.511 1.00 81.24 H \n-ATOM 4412 ND1 HIS B 147 15.559 -2.049 23.794 1.00 81.24 N \n-ATOM 4413 HD1 HIS B 147 16.211 -1.507 23.245 1.00 81.24 H \n-ATOM 4414 CE1 HIS B 147 14.601 -1.584 24.609 1.00 81.24 C \n-ATOM 4415 HE1 HIS B 147 14.457 -0.543 24.861 1.00 81.24 H \n-ATOM 4416 NE2 HIS B 147 13.814 -2.582 25.038 1.00 81.24 N \n-ATOM 4417 OXT HIS B 147 18.319 -4.173 20.388 1.00 81.24 O \n-TER 4418 HIS B 147 \n-END \n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/ranked_2.pdb
--- a/test-data/multimer_output/ranked_2.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,4420 +0,0 @@\n-ATOM 1 N MET A 1 -12.058 9.891 8.144 1.00 69.17 N \n-ATOM 2 H MET A 1 -12.767 10.453 8.593 1.00 69.17 H \n-ATOM 3 H2 MET A 1 -12.193 9.907 7.143 1.00 69.17 H \n-ATOM 4 H3 MET A 1 -11.157 10.293 8.360 1.00 69.17 H \n-ATOM 5 CA MET A 1 -12.087 8.505 8.655 1.00 69.17 C \n-ATOM 6 HA MET A 1 -13.082 8.084 8.509 1.00 69.17 H \n-ATOM 7 C MET A 1 -11.782 8.580 10.144 1.00 69.17 C \n-ATOM 8 CB MET A 1 -11.058 7.651 7.894 1.00 69.17 C \n-ATOM 9 HB2 MET A 1 -10.103 7.646 8.420 1.00 69.17 H \n-ATOM 10 HB3 MET A 1 -10.891 8.081 6.906 1.00 69.17 H \n-ATOM 11 O MET A 1 -10.779 9.186 10.488 1.00 69.17 O \n-ATOM 12 CG MET A 1 -11.538 6.217 7.691 1.00 69.17 C \n-ATOM 13 HG2 MET A 1 -12.471 6.216 7.127 1.00 69.17 H \n-ATOM 14 HG3 MET A 1 -11.722 5.771 8.668 1.00 69.17 H \n-ATOM 15 SD MET A 1 -10.330 5.197 6.825 1.00 69.17 S \n-ATOM 16 CE MET A 1 -10.485 5.687 5.086 1.00 69.17 C \n-ATOM 17 HE1 MET A 1 -9.808 5.080 4.485 1.00 69.17 H \n-ATOM 18 HE2 MET A 1 -11.506 5.524 4.742 1.00 69.17 H \n-ATOM 19 HE3 MET A 1 -10.215 6.737 4.968 1.00 69.17 H \n-ATOM 20 N VAL A 2 -12.663 8.107 11.027 1.00 84.22 N \n-ATOM 21 H VAL A 2 -13.472 7.585 10.723 1.00 84.22 H \n-ATOM 22 CA VAL A 2 -12.425 8.189 12.482 1.00 84.22 C \n-ATOM 23 HA VAL A 2 -11.810 9.062 12.697 1.00 84.22 H \n-ATOM 24 C VAL A 2 -11.645 6.948 12.918 1.00 84.22 C \n-ATOM 25 CB VAL A 2 -13.740 8.364 13.272 1.00 84.22 C \n-ATOM 26 HB VAL A 2 -14.382 7.501 13.095 1.00 84.22 H \n-ATOM 27 O VAL A 2 -12.035 5.827 12.584 1.00 84.22 O \n-ATOM 28 CG1 VAL A 2 -13.487 8.491 14.779 1.00 84.22 C \n-ATOM 29 HG11 VAL A 2 -12.830 9.336 14.984 1.00 84.22 H \n-ATOM 30 HG12 VAL A 2 -14.432 8.644 15.300 1.00 84.22 H \n-ATOM 31 HG13 VAL A 2 -13.036 7.578 15.169 1.00 84.22 H \n-ATOM 32 CG2 VAL A 2 -14.485 9.629 12.819 1.00 84.22 C \n-ATOM 33 HG21 VAL A 2 -14.782 9.548 11.773 1.00 84.22 H \n-ATOM 34 HG22 VAL A 2 -15.389 9.755 13.414 1.00 84.22 H \n-ATOM 35 HG23 VAL A 2 -13.852 10.507 12.953 1.00 84.22 H \n-ATOM 36 N LEU A 3 -10.533 7.142 13.632 1.00 96.40 N \n-ATOM 37 H LEU A 3 -10.254 8.088 13.851 1.00 96.40 H \n-ATOM 38 CA LEU A 3 -9.761 6.049 14.224 1.00 96.40 C \n-ATOM 39 HA LEU A 3 -9.700 5.224 13.514 1.00 96.40 H \n-ATOM 40 C LEU A 3 -10.487 5.530 15.464 1.00 96.40 C \n-ATOM 41 CB LEU A 3 -8.335 6.514 14.570 1.00 96.40 C \n-ATOM 42 HB2 LEU A 3 -7.836 5.724 15.131 1.00 96.40 H \n-ATOM 43 HB3 LEU A 3 -8.402 7.389 15.217 1.00 96.40 H \n-ATOM 44 O LEU A 3 -10.699 6.272 16.427 1.00 96.40 O \n-ATOM 45 CG LEU A 3 -7.466 6.862 13.350 1.00 96.40 C \n-ATOM 46 HG LEU A 3 -7.983 7.599 12.734 1.00 96.40 H \n-ATOM 47 CD1 LEU A 3 -6.143 7.468 13.814 1.00 96.40 C \n-ATOM 48 HD11 LEU A 3 -6.332 8.350 14.426 1.00 96.40 H \n-ATOM 49 HD12 LEU A 3 -5.576 6.'..b' -13.667 -3.793 -24.261 1.00 94.04 H \n-ATOM 4371 HD3 LYS B 145 -12.047 -3.067 -24.218 1.00 94.04 H \n-ATOM 4372 CE LYS B 145 -12.102 -5.104 -24.925 1.00 94.04 C \n-ATOM 4373 HE2 LYS B 145 -12.613 -6.023 -24.637 1.00 94.04 H \n-ATOM 4374 HE3 LYS B 145 -11.035 -5.244 -24.752 1.00 94.04 H \n-ATOM 4375 NZ LYS B 145 -12.376 -4.797 -26.346 1.00 94.04 N \n-ATOM 4376 HZ1 LYS B 145 -12.061 -5.554 -26.937 1.00 94.04 H \n-ATOM 4377 HZ2 LYS B 145 -13.373 -4.691 -26.467 1.00 94.04 H \n-ATOM 4378 HZ3 LYS B 145 -11.928 -3.931 -26.608 1.00 94.04 H \n-ATOM 4379 N TYR B 146 -13.536 -0.258 -20.037 1.00 94.73 N \n-ATOM 4380 H TYR B 146 -12.552 -0.187 -19.819 1.00 94.73 H \n-ATOM 4381 CA TYR B 146 -14.431 0.715 -19.419 1.00 94.73 C \n-ATOM 4382 HA TYR B 146 -15.414 0.266 -19.274 1.00 94.73 H \n-ATOM 4383 C TYR B 146 -14.588 1.904 -20.376 1.00 94.73 C \n-ATOM 4384 CB TYR B 146 -13.892 1.134 -18.044 1.00 94.73 C \n-ATOM 4385 HB2 TYR B 146 -12.851 1.443 -18.139 1.00 94.73 H \n-ATOM 4386 HB3 TYR B 146 -14.453 2.012 -17.725 1.00 94.73 H \n-ATOM 4387 O TYR B 146 -13.586 2.462 -20.832 1.00 94.73 O \n-ATOM 4388 CG TYR B 146 -14.003 0.072 -16.958 1.00 94.73 C \n-ATOM 4389 CD1 TYR B 146 -14.849 0.299 -15.858 1.00 94.73 C \n-ATOM 4390 HD1 TYR B 146 -15.431 1.207 -15.802 1.00 94.73 H \n-ATOM 4391 CD2 TYR B 146 -13.288 -1.142 -17.043 1.00 94.73 C \n-ATOM 4392 HD2 TYR B 146 -12.655 -1.342 -17.895 1.00 94.73 H \n-ATOM 4393 CE1 TYR B 146 -14.966 -0.668 -14.845 1.00 94.73 C \n-ATOM 4394 HE1 TYR B 146 -15.641 -0.492 -14.020 1.00 94.73 H \n-ATOM 4395 CE2 TYR B 146 -13.405 -2.116 -16.034 1.00 94.73 C \n-ATOM 4396 HE2 TYR B 146 -12.873 -3.053 -16.104 1.00 94.73 H \n-ATOM 4397 OH TYR B 146 -14.307 -2.790 -13.931 1.00 94.73 O \n-ATOM 4398 HH TYR B 146 -14.745 -2.390 -13.176 1.00 94.73 H \n-ATOM 4399 CZ TYR B 146 -14.235 -1.873 -14.926 1.00 94.73 C \n-ATOM 4400 N HIS B 147 -15.830 2.261 -20.696 1.00 81.22 N \n-ATOM 4401 H HIS B 147 -16.602 1.823 -20.215 1.00 81.22 H \n-ATOM 4402 CA HIS B 147 -16.203 3.317 -21.640 1.00 81.22 C \n-ATOM 4403 HA HIS B 147 -15.316 3.868 -21.951 1.00 81.22 H \n-ATOM 4404 C HIS B 147 -17.115 4.352 -20.980 1.00 81.22 C \n-ATOM 4405 CB HIS B 147 -16.857 2.684 -22.879 1.00 81.22 C \n-ATOM 4406 HB2 HIS B 147 -17.305 3.478 -23.476 1.00 81.22 H \n-ATOM 4407 HB3 HIS B 147 -17.660 2.018 -22.561 1.00 81.22 H \n-ATOM 4408 O HIS B 147 -17.852 3.969 -20.044 1.00 81.22 O \n-ATOM 4409 CG HIS B 147 -15.889 1.931 -23.756 1.00 81.22 C \n-ATOM 4410 CD2 HIS B 147 -15.848 0.584 -24.007 1.00 81.22 C \n-ATOM 4411 HD2 HIS B 147 -16.515 -0.153 -23.584 1.00 81.22 H \n-ATOM 4412 ND1 HIS B 147 -14.854 2.501 -24.451 1.00 81.22 N \n-ATOM 4413 HD1 HIS B 147 -14.593 3.473 -24.375 1.00 81.22 H \n-ATOM 4414 CE1 HIS B 147 -14.204 1.529 -25.108 1.00 81.22 C \n-ATOM 4415 HE1 HIS B 147 -13.323 1.679 -25.715 1.00 81.22 H \n-ATOM 4416 NE2 HIS B 147 -14.775 0.335 -24.883 1.00 81.22 N \n-ATOM 4417 OXT HIS B 147 -17.032 5.513 -21.437 1.00 81.22 O \n-TER 4418 HIS B 147 \n-END \n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/ranked_3.pdb
--- a/test-data/multimer_output/ranked_3.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,4420 +0,0 @@\n-ATOM 1 N MET A 1 -9.690 7.634 -11.926 1.00 58.25 N \n-ATOM 2 H MET A 1 -9.701 8.191 -11.084 1.00 58.25 H \n-ATOM 3 H2 MET A 1 -10.178 8.148 -12.646 1.00 58.25 H \n-ATOM 4 H3 MET A 1 -8.732 7.478 -12.206 1.00 58.25 H \n-ATOM 5 CA MET A 1 -10.372 6.353 -11.648 1.00 58.25 C \n-ATOM 6 HA MET A 1 -10.462 5.774 -12.567 1.00 58.25 H \n-ATOM 7 C MET A 1 -11.759 6.682 -11.149 1.00 58.25 C \n-ATOM 8 CB MET A 1 -9.610 5.525 -10.600 1.00 58.25 C \n-ATOM 9 HB2 MET A 1 -10.263 5.276 -9.763 1.00 58.25 H \n-ATOM 10 HB3 MET A 1 -8.762 6.087 -10.210 1.00 58.25 H \n-ATOM 11 O MET A 1 -11.873 7.481 -10.233 1.00 58.25 O \n-ATOM 12 CG MET A 1 -9.108 4.224 -11.220 1.00 58.25 C \n-ATOM 13 HG2 MET A 1 -9.967 3.666 -11.593 1.00 58.25 H \n-ATOM 14 HG3 MET A 1 -8.446 4.440 -12.058 1.00 58.25 H \n-ATOM 15 SD MET A 1 -8.243 3.177 -10.038 1.00 58.25 S \n-ATOM 16 CE MET A 1 -6.500 3.563 -10.350 1.00 58.25 C \n-ATOM 17 HE1 MET A 1 -6.237 3.286 -11.371 1.00 58.25 H \n-ATOM 18 HE2 MET A 1 -6.319 4.627 -10.196 1.00 58.25 H \n-ATOM 19 HE3 MET A 1 -5.879 2.994 -9.659 1.00 58.25 H \n-ATOM 20 N VAL A 2 -12.799 6.151 -11.779 1.00 78.37 N \n-ATOM 21 H VAL A 2 -12.674 5.464 -12.509 1.00 78.37 H \n-ATOM 22 CA VAL A 2 -14.166 6.387 -11.307 1.00 78.37 C \n-ATOM 23 HA VAL A 2 -14.227 7.376 -10.853 1.00 78.37 H \n-ATOM 24 C VAL A 2 -14.479 5.354 -10.227 1.00 78.37 C \n-ATOM 25 CB VAL A 2 -15.175 6.366 -12.470 1.00 78.37 C \n-ATOM 26 HB VAL A 2 -15.169 5.381 -12.936 1.00 78.37 H \n-ATOM 27 O VAL A 2 -14.230 4.162 -10.420 1.00 78.37 O \n-ATOM 28 CG1 VAL A 2 -16.592 6.677 -11.979 1.00 78.37 C \n-ATOM 29 HG11 VAL A 2 -16.621 7.649 -11.487 1.00 78.37 H \n-ATOM 30 HG12 VAL A 2 -17.280 6.689 -12.824 1.00 78.37 H \n-ATOM 31 HG13 VAL A 2 -16.932 5.908 -11.284 1.00 78.37 H \n-ATOM 32 CG2 VAL A 2 -14.801 7.415 -13.529 1.00 78.37 C \n-ATOM 33 HG21 VAL A 2 -15.557 7.427 -14.314 1.00 78.37 H \n-ATOM 34 HG22 VAL A 2 -13.844 7.173 -13.993 1.00 78.37 H \n-ATOM 35 HG23 VAL A 2 -14.750 8.406 -13.079 1.00 78.37 H \n-ATOM 36 N LEU A 3 -14.992 5.813 -9.085 1.00 96.86 N \n-ATOM 37 H LEU A 3 -15.147 6.805 -8.984 1.00 96.86 H \n-ATOM 38 CA LEU A 3 -15.468 4.937 -8.018 1.00 96.86 C \n-ATOM 39 HA LEU A 3 -14.792 4.088 -7.915 1.00 96.86 H \n-ATOM 40 C LEU A 3 -16.839 4.385 -8.401 1.00 96.86 C \n-ATOM 41 CB LEU A 3 -15.520 5.696 -6.680 1.00 96.86 C \n-ATOM 42 HB2 LEU A 3 -16.136 6.586 -6.807 1.00 96.86 H \n-ATOM 43 HB3 LEU A 3 -16.002 5.061 -5.936 1.00 96.86 H \n-ATOM 44 O LEU A 3 -17.795 5.142 -8.583 1.00 96.86 O \n-ATOM 45 CG LEU A 3 -14.141 6.115 -6.141 1.00 96.86 C \n-ATOM 46 HG LEU A 3 -13.615 6.694 -6.899 1.00 96.86 H \n-ATOM 47 CD1 LEU A 3 -14.319 6.993 -4.904 1.00 96.86 C \n-ATOM 48 HD11 LEU A 3 -14.806 6.431 -4.108 1.00 96.86 H \n-ATOM 49 HD12 LEU A 3 -14.921 7.'..b' 21.594 -7.109 -15.490 1.00 94.41 H \n-ATOM 4371 HD3 LYS B 145 21.175 -8.384 -16.649 1.00 94.41 H \n-ATOM 4372 CE LYS B 145 22.147 -9.102 -14.868 1.00 94.41 C \n-ATOM 4373 HE2 LYS B 145 21.539 -9.900 -14.441 1.00 94.41 H \n-ATOM 4374 HE3 LYS B 145 22.656 -8.587 -14.053 1.00 94.41 H \n-ATOM 4375 NZ LYS B 145 23.096 -9.709 -15.823 1.00 94.41 N \n-ATOM 4376 HZ1 LYS B 145 22.571 -10.355 -16.394 1.00 94.41 H \n-ATOM 4377 HZ2 LYS B 145 23.509 -9.023 -16.438 1.00 94.41 H \n-ATOM 4378 HZ3 LYS B 145 23.793 -10.276 -15.362 1.00 94.41 H \n-ATOM 4379 N TYR B 146 17.162 -4.400 -16.630 1.00 93.82 N \n-ATOM 4380 H TYR B 146 17.204 -4.039 -15.688 1.00 93.82 H \n-ATOM 4381 CA TYR B 146 16.352 -3.666 -17.597 1.00 93.82 C \n-ATOM 4382 HA TYR B 146 15.989 -4.355 -18.360 1.00 93.82 H \n-ATOM 4383 C TYR B 146 17.222 -2.620 -18.291 1.00 93.82 C \n-ATOM 4384 CB TYR B 146 15.134 -3.030 -16.915 1.00 93.82 C \n-ATOM 4385 HB2 TYR B 146 14.727 -2.279 -17.592 1.00 93.82 H \n-ATOM 4386 HB3 TYR B 146 15.450 -2.505 -16.013 1.00 93.82 H \n-ATOM 4387 O TYR B 146 17.999 -1.920 -17.633 1.00 93.82 O \n-ATOM 4388 CG TYR B 146 14.028 -4.010 -16.568 1.00 93.82 C \n-ATOM 4389 CD1 TYR B 146 12.768 -3.885 -17.185 1.00 93.82 C \n-ATOM 4390 HD1 TYR B 146 12.593 -3.102 -17.907 1.00 93.82 H \n-ATOM 4391 CD2 TYR B 146 14.261 -5.071 -15.670 1.00 93.82 C \n-ATOM 4392 HD2 TYR B 146 15.231 -5.197 -15.214 1.00 93.82 H \n-ATOM 4393 CE1 TYR B 146 11.750 -4.811 -16.899 1.00 93.82 C \n-ATOM 4394 HE1 TYR B 146 10.797 -4.744 -17.403 1.00 93.82 H \n-ATOM 4395 CE2 TYR B 146 13.248 -5.999 -15.385 1.00 93.82 C \n-ATOM 4396 HE2 TYR B 146 13.447 -6.835 -14.730 1.00 93.82 H \n-ATOM 4397 OH TYR B 146 11.043 -6.789 -15.715 1.00 93.82 O \n-ATOM 4398 HH TYR B 146 11.399 -7.459 -15.127 1.00 93.82 H \n-ATOM 4399 CZ TYR B 146 11.989 -5.865 -15.996 1.00 93.82 C \n-ATOM 4400 N HIS B 147 17.076 -2.516 -19.605 1.00 78.51 N \n-ATOM 4401 H HIS B 147 16.354 -3.049 -20.070 1.00 78.51 H \n-ATOM 4402 CA HIS B 147 17.863 -1.654 -20.481 1.00 78.51 C \n-ATOM 4403 HA HIS B 147 18.355 -0.878 -19.896 1.00 78.51 H \n-ATOM 4404 C HIS B 147 16.958 -0.920 -21.470 1.00 78.51 C \n-ATOM 4405 CB HIS B 147 18.929 -2.509 -21.186 1.00 78.51 C \n-ATOM 4406 HB2 HIS B 147 19.438 -1.889 -21.924 1.00 78.51 H \n-ATOM 4407 HB3 HIS B 147 18.439 -3.325 -21.716 1.00 78.51 H \n-ATOM 4408 O HIS B 147 15.884 -1.473 -21.799 1.00 78.51 O \n-ATOM 4409 CG HIS B 147 19.964 -3.070 -20.241 1.00 78.51 C \n-ATOM 4410 CD2 HIS B 147 20.215 -4.385 -19.949 1.00 78.51 C \n-ATOM 4411 HD2 HIS B 147 19.689 -5.233 -20.362 1.00 78.51 H \n-ATOM 4412 ND1 HIS B 147 20.806 -2.318 -19.463 1.00 78.51 N \n-ATOM 4413 HD1 HIS B 147 20.741 -1.315 -19.370 1.00 78.51 H \n-ATOM 4414 CE1 HIS B 147 21.552 -3.153 -18.724 1.00 78.51 C \n-ATOM 4415 HE1 HIS B 147 22.274 -2.843 -17.983 1.00 78.51 H \n-ATOM 4416 NE2 HIS B 147 21.244 -4.431 -18.991 1.00 78.51 N \n-ATOM 4417 OXT HIS B 147 17.365 0.201 -21.842 1.00 78.51 O \n-TER 4418 HIS B 147 \n-END \n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/ranked_4.pdb
--- a/test-data/multimer_output/ranked_4.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,4420 +0,0 @@\n-ATOM 1 N MET A 1 -2.440 14.968 -8.662 1.00 69.85 N \n-ATOM 2 H MET A 1 -3.122 14.868 -7.924 1.00 69.85 H \n-ATOM 3 H2 MET A 1 -2.646 15.791 -9.210 1.00 69.85 H \n-ATOM 4 H3 MET A 1 -2.496 14.165 -9.273 1.00 69.85 H \n-ATOM 5 CA MET A 1 -1.072 15.039 -8.107 1.00 69.85 C \n-ATOM 6 HA MET A 1 -0.965 15.942 -7.506 1.00 69.85 H \n-ATOM 7 C MET A 1 -0.111 15.099 -9.288 1.00 69.85 C \n-ATOM 8 CB MET A 1 -0.834 13.809 -7.220 1.00 69.85 C \n-ATOM 9 HB2 MET A 1 -0.706 12.923 -7.842 1.00 69.85 H \n-ATOM 10 HB3 MET A 1 -1.712 13.656 -6.591 1.00 69.85 H \n-ATOM 11 O MET A 1 -0.246 14.264 -10.168 1.00 69.85 O \n-ATOM 12 CG MET A 1 0.370 13.962 -6.301 1.00 69.85 C \n-ATOM 13 HG2 MET A 1 0.236 14.826 -5.650 1.00 69.85 H \n-ATOM 14 HG3 MET A 1 1.260 14.114 -6.912 1.00 69.85 H \n-ATOM 15 SD MET A 1 0.620 12.494 -5.293 1.00 69.85 S \n-ATOM 16 CE MET A 1 -0.606 12.618 -3.964 1.00 69.85 C \n-ATOM 17 HE1 MET A 1 -1.613 12.599 -4.380 1.00 69.85 H \n-ATOM 18 HE2 MET A 1 -0.488 11.768 -3.293 1.00 69.85 H \n-ATOM 19 HE3 MET A 1 -0.454 13.539 -3.401 1.00 69.85 H \n-ATOM 20 N VAL A 2 0.754 16.112 -9.396 1.00 84.01 N \n-ATOM 21 H VAL A 2 0.870 16.773 -8.641 1.00 84.01 H \n-ATOM 22 CA VAL A 2 1.667 16.250 -10.550 1.00 84.01 C \n-ATOM 23 HA VAL A 2 1.187 15.837 -11.437 1.00 84.01 H \n-ATOM 24 C VAL A 2 2.936 15.436 -10.283 1.00 84.01 C \n-ATOM 25 CB VAL A 2 1.986 17.732 -10.856 1.00 84.01 C \n-ATOM 26 HB VAL A 2 2.472 18.178 -9.989 1.00 84.01 H \n-ATOM 27 O VAL A 2 3.526 15.558 -9.208 1.00 84.01 O \n-ATOM 28 CG1 VAL A 2 2.911 17.884 -12.071 1.00 84.01 C \n-ATOM 29 HG11 VAL A 2 3.084 18.941 -12.273 1.00 84.01 H \n-ATOM 30 HG12 VAL A 2 2.462 17.425 -12.952 1.00 84.01 H \n-ATOM 31 HG13 VAL A 2 3.878 17.421 -11.875 1.00 84.01 H \n-ATOM 32 CG2 VAL A 2 0.700 18.519 -11.153 1.00 84.01 C \n-ATOM 33 HG21 VAL A 2 0.178 18.079 -12.003 1.00 84.01 H \n-ATOM 34 HG22 VAL A 2 0.951 19.553 -11.393 1.00 84.01 H \n-ATOM 35 HG23 VAL A 2 0.043 18.527 -10.284 1.00 84.01 H \n-ATOM 36 N LEU A 3 3.344 14.594 -11.238 1.00 96.42 N \n-ATOM 37 H LEU A 3 2.801 14.520 -12.086 1.00 96.42 H \n-ATOM 38 CA LEU A 3 4.605 13.851 -11.168 1.00 96.42 C \n-ATOM 39 HA LEU A 3 4.739 13.463 -10.158 1.00 96.42 H \n-ATOM 40 C LEU A 3 5.773 14.794 -11.453 1.00 96.42 C \n-ATOM 41 CB LEU A 3 4.598 12.672 -12.159 1.00 96.42 C \n-ATOM 42 HB2 LEU A 3 5.599 12.243 -12.199 1.00 96.42 H \n-ATOM 43 HB3 LEU A 3 4.362 13.056 -13.152 1.00 96.42 H \n-ATOM 44 O LEU A 3 5.874 15.362 -12.544 1.00 96.42 O \n-ATOM 45 CG LEU A 3 3.607 11.550 -11.809 1.00 96.42 C \n-ATOM 46 HG LEU A 3 2.609 11.972 -11.689 1.00 96.42 H \n-ATOM 47 CD1 LEU A 3 3.567 10.531 -12.946 1.00 96.42 C \n-ATOM 48 HD11 LEU A 3 4.538 10.048 -13.055 1.00 96.42 H \n-ATOM 49 HD12 LEU A 3 2.812 9.'..b' -14.831 4.418 21.832 1.00 93.46 H \n-ATOM 4371 HD3 LYS B 145 -14.427 5.832 22.827 1.00 93.46 H \n-ATOM 4372 CE LYS B 145 -13.782 3.960 23.659 1.00 93.46 C \n-ATOM 4373 HE2 LYS B 145 -13.488 2.974 23.298 1.00 93.46 H \n-ATOM 4374 HE3 LYS B 145 -12.942 4.379 24.213 1.00 93.46 H \n-ATOM 4375 NZ LYS B 145 -14.973 3.870 24.533 1.00 93.46 N \n-ATOM 4376 HZ1 LYS B 145 -15.765 3.528 24.008 1.00 93.46 H \n-ATOM 4377 HZ2 LYS B 145 -14.785 3.271 25.324 1.00 93.46 H \n-ATOM 4378 HZ3 LYS B 145 -15.192 4.794 24.877 1.00 93.46 H \n-ATOM 4379 N TYR B 146 -14.216 7.323 17.488 1.00 93.98 N \n-ATOM 4380 H TYR B 146 -13.990 6.464 17.008 1.00 93.98 H \n-ATOM 4381 CA TYR B 146 -14.590 8.469 16.662 1.00 93.98 C \n-ATOM 4382 HA TYR B 146 -14.293 9.394 17.156 1.00 93.98 H \n-ATOM 4383 C TYR B 146 -16.116 8.460 16.518 1.00 93.98 C \n-ATOM 4384 CB TYR B 146 -13.881 8.398 15.300 1.00 93.98 C \n-ATOM 4385 HB2 TYR B 146 -14.343 9.143 14.652 1.00 93.98 H \n-ATOM 4386 HB3 TYR B 146 -14.070 7.427 14.841 1.00 93.98 H \n-ATOM 4387 O TYR B 146 -16.671 7.571 15.867 1.00 93.98 O \n-ATOM 4388 CG TYR B 146 -12.379 8.649 15.323 1.00 93.98 C \n-ATOM 4389 CD1 TYR B 146 -11.857 9.770 14.652 1.00 93.98 C \n-ATOM 4390 HD1 TYR B 146 -12.522 10.462 14.158 1.00 93.98 H \n-ATOM 4391 CD2 TYR B 146 -11.501 7.779 16.005 1.00 93.98 C \n-ATOM 4392 HD2 TYR B 146 -11.887 6.928 16.545 1.00 93.98 H \n-ATOM 4393 CE1 TYR B 146 -10.472 10.011 14.651 1.00 93.98 C \n-ATOM 4394 HE1 TYR B 146 -10.088 10.892 14.158 1.00 93.98 H \n-ATOM 4395 CE2 TYR B 146 -10.115 8.017 16.008 1.00 93.98 C \n-ATOM 4396 HE2 TYR B 146 -9.442 7.363 16.542 1.00 93.98 H \n-ATOM 4397 OH TYR B 146 -8.257 9.328 15.289 1.00 93.98 O \n-ATOM 4398 HH TYR B 146 -8.062 10.001 14.632 1.00 93.98 H \n-ATOM 4399 CZ TYR B 146 -9.597 9.129 15.321 1.00 93.98 C \n-ATOM 4400 N HIS B 147 -16.787 9.402 17.173 1.00 75.74 N \n-ATOM 4401 H HIS B 147 -16.270 10.140 17.628 1.00 75.74 H \n-ATOM 4402 CA HIS B 147 -18.242 9.556 17.196 1.00 75.74 C \n-ATOM 4403 HA HIS B 147 -18.702 8.864 16.491 1.00 75.74 H \n-ATOM 4404 C HIS B 147 -18.648 10.951 16.724 1.00 75.74 C \n-ATOM 4405 CB HIS B 147 -18.771 9.260 18.609 1.00 75.74 C \n-ATOM 4406 HB2 HIS B 147 -18.227 9.875 19.327 1.00 75.74 H \n-ATOM 4407 HB3 HIS B 147 -19.820 9.553 18.652 1.00 75.74 H \n-ATOM 4408 O HIS B 147 -17.832 11.884 16.893 1.00 75.74 O \n-ATOM 4409 CG HIS B 147 -18.673 7.810 19.006 1.00 75.74 C \n-ATOM 4410 CD2 HIS B 147 -17.969 7.277 20.051 1.00 75.74 C \n-ATOM 4411 HD2 HIS B 147 -17.355 7.839 20.738 1.00 75.74 H \n-ATOM 4412 ND1 HIS B 147 -19.293 6.771 18.363 1.00 75.74 N \n-ATOM 4413 HD1 HIS B 147 -19.788 6.865 17.488 1.00 75.74 H \n-ATOM 4414 CE1 HIS B 147 -18.972 5.635 19.003 1.00 75.74 C \n-ATOM 4415 HE1 HIS B 147 -19.280 4.647 18.694 1.00 75.74 H \n-ATOM 4416 NE2 HIS B 147 -18.179 5.887 20.059 1.00 75.74 N \n-ATOM 4417 OXT HIS B 147 -19.778 11.030 16.196 1.00 75.74 O \n-TER 4418 HIS B 147 \n-END \n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/ranking_debug.json
--- a/test-data/multimer_output/ranking_debug.json Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

[

@@ -1,16 +0,0 @@
-{
-    "iptm+ptm": {
-        "model_1_multimer": 0.9423862161455335,
-        "model_2_multimer": 0.9476096314476533,
-        "model_3_multimer": 0.9368871121192816,
-        "model_4_multimer": 0.9415689642388605,
-        "model_5_multimer": 0.9347000449933884
-    },
-    "order": [
-        "model_2_multimer",
-        "model_1_multimer",
-        "model_4_multimer",
-        "model_3_multimer",
-        "model_5_multimer"
-    ]
-}
\ No newline at end of file

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/relaxed_model_1_multimer.pdb
--- a/test-data/multimer_output/relaxed_model_1_multimer.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/relaxed_model_2_multimer.pdb
--- a/test-data/multimer_output/relaxed_model_2_multimer.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/relaxed_model_3_multimer.pdb
--- a/test-data/multimer_output/relaxed_model_3_multimer.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/relaxed_model_4_multimer.pdb
--- a/test-data/multimer_output/relaxed_model_4_multimer.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/relaxed_model_5_multimer.pdb
--- a/test-data/multimer_output/relaxed_model_5_multimer.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/timings.json
--- a/test-data/multimer_output/timings.json Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

@@ -1,18 +0,0 @@
-{
-    "features": 10408.720210552216,
-    "process_features_model_1_multimer": 6.4373016357421875e-06,
-    "predict_and_compile_model_1_multimer": 142.2154471874237,
-    "relax_model_1_multimer": 31.650254011154175,
-    "process_features_model_2_multimer": 8.821487426757812e-06,
-    "predict_and_compile_model_2_multimer": 129.20519495010376,
-    "relax_model_2_multimer": 23.611762523651123,
-    "process_features_model_3_multimer": 1.0013580322265625e-05,
-    "predict_and_compile_model_3_multimer": 129.59484887123108,
-    "relax_model_3_multimer": 23.280151844024658,
-    "process_features_model_4_multimer": 1.4066696166992188e-05,
-    "predict_and_compile_model_4_multimer": 128.83590579032898,
-    "relax_model_4_multimer": 23.04408311843872,
-    "process_features_model_5_multimer": 1.1920928955078125e-05,
-    "predict_and_compile_model_5_multimer": 127.42200946807861,
-    "relax_model_5_multimer": 22.91479754447937
-}
\ No newline at end of file

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/unrelaxed_model_1_multimer.pdb
--- a/test-data/multimer_output/unrelaxed_model_1_multimer.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,2211 +0,0 @@\n-MODEL 1 \n-ATOM 1 N MET B 1 12.074 -10.561 -8.065 1.00 68.86 N \n-ATOM 2 CA MET B 1 10.767 -11.211 -8.110 1.00 68.86 C \n-ATOM 3 C MET B 1 10.313 -11.420 -9.551 1.00 68.86 C \n-ATOM 4 CB MET B 1 9.729 -10.386 -7.349 1.00 68.86 C \n-ATOM 5 O MET B 1 10.189 -10.460 -10.313 1.00 68.86 O \n-ATOM 6 CG MET B 1 9.220 -11.057 -6.084 1.00 68.86 C \n-ATOM 7 SD MET B 1 7.851 -10.123 -5.295 1.00 68.86 S \n-ATOM 8 CE MET B 1 8.762 -9.276 -3.974 1.00 68.86 C \n-ATOM 9 N VAL B 2 10.401 -12.352 -9.802 1.00 83.07 N \n-ATOM 10 CA VAL B 2 10.040 -12.730 -11.164 1.00 83.07 C \n-ATOM 11 C VAL B 2 8.521 -12.823 -11.290 1.00 83.07 C \n-ATOM 12 CB VAL B 2 10.691 -14.071 -11.573 1.00 83.07 C \n-ATOM 13 O VAL B 2 7.859 -13.442 -10.453 1.00 83.07 O \n-ATOM 14 CG1 VAL B 2 10.305 -14.445 -13.003 1.00 83.07 C \n-ATOM 15 CG2 VAL B 2 12.210 -13.991 -11.430 1.00 83.07 C \n-ATOM 16 N LEU B 3 7.924 -12.223 -12.239 1.00 96.79 N \n-ATOM 17 CA LEU B 3 6.495 -12.258 -12.532 1.00 96.79 C \n-ATOM 18 C LEU B 3 6.115 -13.564 -13.223 1.00 96.79 C \n-ATOM 19 CB LEU B 3 6.099 -11.068 -13.410 1.00 96.79 C \n-ATOM 20 O LEU B 3 6.609 -13.861 -14.312 1.00 96.79 O \n-ATOM 21 CG LEU B 3 6.191 -9.687 -12.761 1.00 96.79 C \n-ATOM 22 CD1 LEU B 3 5.970 -8.595 -13.803 1.00 96.79 C \n-ATOM 23 CD2 LEU B 3 5.181 -9.561 -11.625 1.00 96.79 C \n-ATOM 24 N SER B 4 5.284 -14.239 -12.544 1.00 97.73 N \n-ATOM 25 CA SER B 4 4.779 -15.464 -13.154 1.00 97.73 C \n-ATOM 26 C SER B 4 3.797 -15.158 -14.280 1.00 97.73 C \n-ATOM 27 CB SER B 4 4.103 -16.347 -12.103 1.00 97.73 C \n-ATOM 28 O SER B 4 3.275 -14.045 -14.370 1.00 97.73 O \n-ATOM 29 OG SER B 4 2.859 -15.795 -11.708 1.00 97.73 O \n-ATOM 30 N PRO B 5 3.500 -16.146 -15.168 1.00 97.29 N \n-ATOM 31 CA PRO B 5 2.475 -15.920 -16.190 1.00 97.29 C \n-ATOM 32 C PRO B 5 1.131 -15.507 -15.595 1.00 97.29 C \n-ATOM 33 CB PRO B 5 2.369 -17.278 -16.888 1.00 97.29 C \n-ATOM 34 O PRO B 5 0.416 -14.692 -16.184 1.00 97.29 O \n-ATOM 35 CG PRO B 5 3.721 -17.896 -16.730 1.00 97.29 C \n-ATOM 36 CD PRO B 5 4.266 -17.512 -15.384 1.00 97.29 C \n-ATOM 37 N ALA B 6 0.782 -16.109 -14.460 1.00 97.39 N \n-ATOM 38 CA ALA B 6 -0.463 -15.722 -13.800 1.00 97.39 C \n-ATOM 39 C ALA B 6 -0.411 -14.267 -13.343 1.00 97.39 C \n-ATOM 40 CB ALA B 6 -0.744 -16.640 -12.613 1.00 97.39 C \n-ATOM 41 O ALA B 6 -1.409 -13.547 -13.430 1.00 97.39 O \n-ATOM 42 N ASP B 7 0.796 -13.867 -12.806 1.00 98.11 N \n-ATOM 43 CA ASP B 7 0.971 -12.467 -12.432 1.00 98.11 C \n-ATOM 44 C ASP B 7 0.739 -11.546 -13.628 1.00 98.11 C \n-ATOM 45 CB ASP B 7 2.369 -12.236 -11.854 1.00 98.11 C \n-ATOM 46 O ASP B 7 0.036 -10.539 -13.515 1.00 98.11 O \n-ATOM 47 CG ASP B 7 2.544 -12.833 -10.469 1.00 98.11 C \n-ATOM 48 OD1 ASP B 7 3.675 -13.'..b'LA C 143 6.649 -1.421 17.620 1.00 96.57 N \n-ATOM 2163 CA ALA C 143 8.083 -1.675 17.509 1.00 96.57 C \n-ATOM 2164 C ALA C 143 8.843 -1.043 18.672 1.00 96.57 C \n-ATOM 2165 CB ALA C 143 8.616 -1.146 16.180 1.00 96.57 C \n-ATOM 2166 O ALA C 143 10.059 -1.210 18.791 1.00 96.57 O \n-ATOM 2167 N HIS C 144 8.139 -0.380 19.646 1.00 95.65 N \n-ATOM 2168 CA HIS C 144 8.823 0.491 20.596 1.00 95.65 C \n-ATOM 2169 C HIS C 144 9.573 -0.321 21.647 1.00 95.65 C \n-ATOM 2170 CB HIS C 144 7.827 1.434 21.272 1.00 95.65 C \n-ATOM 2171 O HIS C 144 10.539 0.165 22.240 1.00 95.65 O \n-ATOM 2172 CG HIS C 144 7.089 0.809 22.413 1.00 95.65 C \n-ATOM 2173 CD2 HIS C 144 7.281 0.897 23.751 1.00 95.65 C \n-ATOM 2174 ND1 HIS C 144 6.009 -0.027 22.232 1.00 95.65 N \n-ATOM 2175 CE1 HIS C 144 5.566 -0.427 23.413 1.00 95.65 C \n-ATOM 2176 NE2 HIS C 144 6.321 0.120 24.351 1.00 95.65 N \n-ATOM 2177 N LYS C 145 9.295 -1.572 21.797 1.00 95.60 N \n-ATOM 2178 CA LYS C 145 9.975 -2.390 22.797 1.00 95.60 C \n-ATOM 2179 C LYS C 145 10.990 -3.324 22.145 1.00 95.60 C \n-ATOM 2180 CB LYS C 145 8.962 -3.200 23.607 1.00 95.60 C \n-ATOM 2181 O LYS C 145 11.557 -4.195 22.809 1.00 95.60 O \n-ATOM 2182 CG LYS C 145 8.030 -2.352 24.459 1.00 95.60 C \n-ATOM 2183 CD LYS C 145 8.756 -1.756 25.658 1.00 95.60 C \n-ATOM 2184 CE LYS C 145 7.792 -1.044 26.599 1.00 95.60 C \n-ATOM 2185 NZ LYS C 145 8.509 -0.394 27.737 1.00 95.60 N \n-ATOM 2186 N TYR C 146 11.407 -3.157 20.919 1.00 94.88 N \n-ATOM 2187 CA TYR C 146 12.385 -3.983 20.220 1.00 94.88 C \n-ATOM 2188 C TYR C 146 13.806 -3.584 20.599 1.00 94.88 C \n-ATOM 2189 CB TYR C 146 12.198 -3.871 18.704 1.00 94.88 C \n-ATOM 2190 O TYR C 146 14.138 -2.396 20.626 1.00 94.88 O \n-ATOM 2191 CG TYR C 146 11.098 -4.750 18.161 1.00 94.88 C \n-ATOM 2192 CD1 TYR C 146 11.356 -5.685 17.162 1.00 94.88 C \n-ATOM 2193 CD2 TYR C 146 9.798 -4.646 18.645 1.00 94.88 C \n-ATOM 2194 CE1 TYR C 146 10.345 -6.496 16.657 1.00 94.88 C \n-ATOM 2195 CE2 TYR C 146 8.779 -5.452 18.148 1.00 94.88 C \n-ATOM 2196 OH TYR C 146 8.057 -7.173 16.660 1.00 94.88 O \n-ATOM 2197 CZ TYR C 146 9.062 -6.373 17.156 1.00 94.88 C \n-ATOM 2198 N HIS C 147 14.738 -4.138 20.916 1.00 81.24 N \n-ATOM 2199 CA HIS C 147 16.136 -3.934 21.279 1.00 81.24 C \n-ATOM 2200 C HIS C 147 17.056 -4.831 20.457 1.00 81.24 C \n-ATOM 2201 CB HIS C 147 16.345 -4.195 22.772 1.00 81.24 C \n-ATOM 2202 O HIS C 147 16.656 -5.919 20.038 1.00 81.24 O \n-ATOM 2203 CG HIS C 147 15.420 -3.416 23.652 1.00 81.24 C \n-ATOM 2204 CD2 HIS C 147 14.331 -3.800 24.358 1.00 81.24 C \n-ATOM 2205 ND1 HIS C 147 15.571 -2.065 23.880 1.00 81.24 N \n-ATOM 2206 CE1 HIS C 147 14.612 -1.652 24.692 1.00 81.24 C \n-ATOM 2207 NE2 HIS C 147 13.846 -2.685 24.996 1.00 81.24 N \n-TER 2208 HIS C 147 \n-ENDMDL \n-END \n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/unrelaxed_model_2_multimer.pdb
--- a/test-data/multimer_output/unrelaxed_model_2_multimer.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,2211 +0,0 @@\n-MODEL 1 \n-ATOM 1 N MET B 1 5.067 -14.696 9.290 1.00 67.59 N \n-ATOM 2 CA MET B 1 4.262 -13.811 10.127 1.00 67.59 C \n-ATOM 3 C MET B 1 3.020 -14.531 10.643 1.00 67.59 C \n-ATOM 4 CB MET B 1 3.856 -12.558 9.351 1.00 67.59 C \n-ATOM 5 O MET B 1 2.237 -15.067 9.857 1.00 67.59 O \n-ATOM 6 CG MET B 1 4.365 -11.264 9.965 1.00 67.59 C \n-ATOM 7 SD MET B 1 3.627 -9.776 9.185 1.00 67.59 S \n-ATOM 8 CE MET B 1 4.864 -9.442 7.900 1.00 67.59 C \n-ATOM 9 N VAL B 2 3.212 -14.853 11.626 1.00 81.89 N \n-ATOM 10 CA VAL B 2 2.115 -15.554 12.285 1.00 81.89 C \n-ATOM 11 C VAL B 2 0.991 -14.572 12.605 1.00 81.89 C \n-ATOM 12 CB VAL B 2 2.588 -16.262 13.575 1.00 81.89 C \n-ATOM 13 O VAL B 2 1.235 -13.502 13.168 1.00 81.89 O \n-ATOM 14 CG1 VAL B 2 1.424 -16.985 14.251 1.00 81.89 C \n-ATOM 15 CG2 VAL B 2 3.720 -17.239 13.263 1.00 81.89 C \n-ATOM 16 N LEU B 3 -0.219 -14.817 12.218 1.00 96.41 N \n-ATOM 17 CA LEU B 3 -1.408 -14.016 12.489 1.00 96.41 C \n-ATOM 18 C LEU B 3 -1.910 -14.253 13.909 1.00 96.41 C \n-ATOM 19 CB LEU B 3 -2.514 -14.340 11.483 1.00 96.41 C \n-ATOM 20 O LEU B 3 -2.253 -15.382 14.270 1.00 96.41 O \n-ATOM 21 CG LEU B 3 -2.250 -13.936 10.031 1.00 96.41 C \n-ATOM 22 CD1 LEU B 3 -3.323 -14.518 9.116 1.00 96.41 C \n-ATOM 23 CD2 LEU B 3 -2.194 -12.418 9.900 1.00 96.41 C \n-ATOM 24 N SER B 4 -1.907 -13.161 14.616 1.00 97.43 N \n-ATOM 25 CA SER B 4 -2.448 -13.245 15.969 1.00 97.43 C \n-ATOM 26 C SER B 4 -3.969 -13.358 15.950 1.00 97.43 C \n-ATOM 27 CB SER B 4 -2.029 -12.025 16.790 1.00 97.43 C \n-ATOM 28 O SER B 4 -4.606 -13.063 14.937 1.00 97.43 O \n-ATOM 29 OG SER B 4 -2.742 -10.871 16.376 1.00 97.43 O \n-ATOM 30 N PRO B 5 -4.600 -13.790 17.077 1.00 96.92 N \n-ATOM 31 CA PRO B 5 -6.064 -13.786 17.139 1.00 96.92 C \n-ATOM 32 C PRO B 5 -6.664 -12.416 16.832 1.00 96.92 C \n-ATOM 33 CB PRO B 5 -6.356 -14.199 18.584 1.00 96.92 C \n-ATOM 34 O PRO B 5 -7.720 -12.328 16.201 1.00 96.92 O \n-ATOM 35 CG PRO B 5 -5.193 -15.049 18.981 1.00 96.92 C \n-ATOM 36 CD PRO B 5 -3.954 -14.490 18.344 1.00 96.92 C \n-ATOM 37 N ALA B 6 -6.000 -11.360 17.345 1.00 97.18 N \n-ATOM 38 CA ALA B 6 -6.483 -10.015 17.043 1.00 97.18 C \n-ATOM 39 C ALA B 6 -6.402 -9.727 15.546 1.00 97.18 C \n-ATOM 40 CB ALA B 6 -5.686 -8.975 17.826 1.00 97.18 C \n-ATOM 41 O ALA B 6 -7.291 -9.084 14.983 1.00 97.18 O \n-ATOM 42 N ASP B 7 -5.276 -10.183 14.921 1.00 97.92 N \n-ATOM 43 CA ASP B 7 -5.162 -10.041 13.473 1.00 97.92 C \n-ATOM 44 C ASP B 7 -6.324 -10.729 12.761 1.00 97.92 C \n-ATOM 45 CB ASP B 7 -3.831 -10.613 12.981 1.00 97.92 C \n-ATOM 46 O ASP B 7 -6.933 -10.153 11.857 1.00 97.92 O \n-ATOM 47 CG ASP B 7 -2.638 -9.755 13.366 1.00 97.92 C \n-ATOM 48 OD1 ASP B 7 -1.529 -10.'..b'LA C 143 17.301 7.763 -2.211 1.00 96.00 N \n-ATOM 2163 CA ALA C 143 18.280 6.681 -2.147 1.00 96.00 C \n-ATOM 2164 C ALA C 143 19.511 7.005 -2.988 1.00 96.00 C \n-ATOM 2165 CB ALA C 143 17.653 5.368 -2.610 1.00 96.00 C \n-ATOM 2166 O ALA C 143 20.487 6.252 -2.987 1.00 96.00 O \n-ATOM 2167 N HIS C 144 19.600 8.210 -3.673 1.00 94.82 N \n-ATOM 2168 CA HIS C 144 20.589 8.432 -4.721 1.00 94.82 C \n-ATOM 2169 C HIS C 144 21.974 8.673 -4.129 1.00 94.82 C \n-ATOM 2170 CB HIS C 144 20.181 9.615 -5.601 1.00 94.82 C \n-ATOM 2171 O HIS C 144 22.986 8.452 -4.798 1.00 94.82 O \n-ATOM 2172 CG HIS C 144 20.547 10.946 -5.024 1.00 94.82 C \n-ATOM 2173 CD2 HIS C 144 21.620 11.743 -5.240 1.00 94.82 C \n-ATOM 2174 ND1 HIS C 144 19.760 11.599 -4.101 1.00 94.82 N \n-ATOM 2175 CE1 HIS C 144 20.334 12.744 -3.774 1.00 94.82 C \n-ATOM 2176 NE2 HIS C 144 21.464 12.856 -4.451 1.00 94.82 N \n-ATOM 2177 N LYS C 145 22.064 8.978 -2.871 1.00 94.96 N \n-ATOM 2178 CA LYS C 145 23.364 9.215 -2.251 1.00 94.96 C \n-ATOM 2179 C LYS C 145 23.804 8.013 -1.420 1.00 94.96 C \n-ATOM 2180 CB LYS C 145 23.321 10.469 -1.376 1.00 94.96 C \n-ATOM 2181 O LYS C 145 24.822 8.070 -0.727 1.00 94.96 O \n-ATOM 2182 CG LYS C 145 23.092 11.757 -2.152 1.00 94.96 C \n-ATOM 2183 CD LYS C 145 24.316 12.140 -2.973 1.00 94.96 C \n-ATOM 2184 CE LYS C 145 24.151 13.508 -3.621 1.00 94.96 C \n-ATOM 2185 NZ LYS C 145 25.323 13.860 -4.478 1.00 94.96 N \n-ATOM 2186 N TYR C 146 23.215 6.838 -1.488 1.00 94.48 N \n-ATOM 2187 CA TYR C 146 23.585 5.617 -0.781 1.00 94.48 C \n-ATOM 2188 C TYR C 146 24.696 4.876 -1.515 1.00 94.48 C \n-ATOM 2189 CB TYR C 146 22.368 4.701 -0.616 1.00 94.48 C \n-ATOM 2190 O TYR C 146 24.630 4.694 -2.733 1.00 94.48 O \n-ATOM 2191 CG TYR C 146 21.464 5.093 0.527 1.00 94.48 C \n-ATOM 2192 CD1 TYR C 146 21.237 4.223 1.591 1.00 94.48 C \n-ATOM 2193 CD2 TYR C 146 20.834 6.333 0.545 1.00 94.48 C \n-ATOM 2194 CE1 TYR C 146 20.402 4.579 2.645 1.00 94.48 C \n-ATOM 2195 CE2 TYR C 146 19.997 6.699 1.594 1.00 94.48 C \n-ATOM 2196 OH TYR C 146 18.962 6.175 3.680 1.00 94.48 O \n-ATOM 2197 CZ TYR C 146 19.788 5.817 2.638 1.00 94.48 C \n-ATOM 2198 N HIS C 147 25.680 4.480 -1.288 1.00 80.78 N \n-ATOM 2199 CA HIS C 147 26.823 3.775 -1.858 1.00 80.78 C \n-ATOM 2200 C HIS C 147 27.108 2.484 -1.098 1.00 80.78 C \n-ATOM 2201 CB HIS C 147 28.062 4.671 -1.854 1.00 80.78 C \n-ATOM 2202 O HIS C 147 26.844 2.394 0.103 1.00 80.78 O \n-ATOM 2203 CG HIS C 147 27.858 5.980 -2.548 1.00 80.78 C \n-ATOM 2204 CD2 HIS C 147 27.745 7.238 -2.059 1.00 80.78 C \n-ATOM 2205 ND1 HIS C 147 27.744 6.086 -3.917 1.00 80.78 N \n-ATOM 2206 CE1 HIS C 147 27.570 7.357 -4.241 1.00 80.78 C \n-ATOM 2207 NE2 HIS C 147 27.567 8.076 -3.132 1.00 80.78 N \n-TER 2208 HIS C 147 \n-ENDMDL \n-END \n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/unrelaxed_model_3_multimer.pdb
--- a/test-data/multimer_output/unrelaxed_model_3_multimer.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,2211 +0,0 @@\n-MODEL 1 \n-ATOM 1 N MET B 1 -10.084 7.334 -12.268 1.00 58.25 N \n-ATOM 2 CA MET B 1 -10.664 6.134 -11.671 1.00 58.25 C \n-ATOM 3 C MET B 1 -12.007 6.445 -11.020 1.00 58.25 C \n-ATOM 4 CB MET B 1 -9.709 5.531 -10.640 1.00 58.25 C \n-ATOM 5 O MET B 1 -12.078 7.247 -10.086 1.00 58.25 O \n-ATOM 6 CG MET B 1 -9.190 4.153 -11.017 1.00 58.25 C \n-ATOM 7 SD MET B 1 -8.234 3.366 -9.662 1.00 58.25 S \n-ATOM 8 CE MET B 1 -6.563 3.440 -10.365 1.00 58.25 C \n-ATOM 9 N VAL B 2 -12.695 6.226 -11.710 1.00 78.37 N \n-ATOM 10 CA VAL B 2 -14.067 6.457 -11.270 1.00 78.37 C \n-ATOM 11 C VAL B 2 -14.468 5.395 -10.248 1.00 78.37 C \n-ATOM 12 CB VAL B 2 -15.053 6.451 -12.459 1.00 78.37 C \n-ATOM 13 O VAL B 2 -14.257 4.200 -10.470 1.00 78.37 O \n-ATOM 14 CG1 VAL B 2 -16.480 6.709 -11.979 1.00 78.37 C \n-ATOM 15 CG2 VAL B 2 -14.640 7.491 -13.499 1.00 78.37 C \n-ATOM 16 N LEU B 3 -14.984 5.815 -9.138 1.00 96.86 N \n-ATOM 17 CA LEU B 3 -15.468 4.934 -8.080 1.00 96.86 C \n-ATOM 18 C LEU B 3 -16.849 4.384 -8.420 1.00 96.86 C \n-ATOM 19 CB LEU B 3 -15.517 5.678 -6.743 1.00 96.86 C \n-ATOM 20 O LEU B 3 -17.803 5.148 -8.584 1.00 96.86 O \n-ATOM 21 CG LEU B 3 -14.170 6.090 -6.147 1.00 96.86 C \n-ATOM 22 CD1 LEU B 3 -14.380 7.000 -4.942 1.00 96.86 C \n-ATOM 23 CD2 LEU B 3 -13.358 4.859 -5.759 1.00 96.86 C \n-ATOM 24 N SER B 4 -16.847 3.093 -8.475 1.00 97.59 N \n-ATOM 25 CA SER B 4 -18.135 2.450 -8.716 1.00 97.59 C \n-ATOM 26 C SER B 4 -19.010 2.480 -7.467 1.00 97.59 C \n-ATOM 27 CB SER B 4 -17.935 1.005 -9.175 1.00 97.59 C \n-ATOM 28 O SER B 4 -18.514 2.703 -6.361 1.00 97.59 O \n-ATOM 29 OG SER B 4 -17.513 0.189 -8.096 1.00 97.59 O \n-ATOM 30 N PRO B 5 -20.340 2.231 -7.625 1.00 97.69 N \n-ATOM 31 CA PRO B 5 -21.192 2.141 -6.437 1.00 97.69 C \n-ATOM 32 C PRO B 5 -20.709 1.088 -5.442 1.00 97.69 C \n-ATOM 33 CB PRO B 5 -22.559 1.762 -7.012 1.00 97.69 C \n-ATOM 34 O PRO B 5 -20.812 1.287 -4.229 1.00 97.69 O \n-ATOM 35 CG PRO B 5 -22.571 2.348 -8.387 1.00 97.69 C \n-ATOM 36 CD PRO B 5 -21.191 2.232 -8.967 1.00 97.69 C \n-ATOM 37 N ALA B 6 -20.214 -0.016 -5.957 1.00 97.77 N \n-ATOM 38 CA ALA B 6 -19.679 -1.044 -5.068 1.00 97.77 C \n-ATOM 39 C ALA B 6 -18.448 -0.536 -4.321 1.00 97.77 C \n-ATOM 40 CB ALA B 6 -19.335 -2.304 -5.858 1.00 97.77 C \n-ATOM 41 O ALA B 6 -18.261 -0.842 -3.141 1.00 97.77 O \n-ATOM 42 N ASP B 7 -17.620 0.204 -5.036 1.00 98.28 N \n-ATOM 43 CA ASP B 7 -16.469 0.818 -4.380 1.00 98.28 C \n-ATOM 44 C ASP B 7 -16.910 1.726 -3.235 1.00 98.28 C \n-ATOM 45 CB ASP B 7 -15.636 1.610 -5.389 1.00 98.28 C \n-ATOM 46 O ASP B 7 -16.354 1.663 -2.136 1.00 98.28 O \n-ATOM 47 CG ASP B 7 -14.848 0.721 -6.336 1.00 98.28 C \n-ATOM 48 OD1 ASP B 7 -14.591 1.'..b'LA C 143 14.831 -5.213 -11.139 1.00 95.97 N \n-ATOM 2163 CA ALA C 143 14.832 -4.267 -12.252 1.00 95.97 C \n-ATOM 2164 C ALA C 143 16.250 -4.021 -12.761 1.00 95.97 C \n-ATOM 2165 CB ALA C 143 14.184 -2.950 -11.832 1.00 95.97 C \n-ATOM 2166 O ALA C 143 16.446 -3.317 -13.755 1.00 95.97 O \n-ATOM 2167 N HIS C 144 17.294 -4.631 -12.190 1.00 94.23 N \n-ATOM 2168 CA HIS C 144 18.676 -4.226 -12.417 1.00 94.23 C \n-ATOM 2169 C HIS C 144 19.151 -4.641 -13.806 1.00 94.23 C \n-ATOM 2170 CB HIS C 144 19.592 -4.826 -11.348 1.00 94.23 C \n-ATOM 2171 O HIS C 144 20.025 -3.993 -14.387 1.00 94.23 O \n-ATOM 2172 CG HIS C 144 20.069 -6.206 -11.672 1.00 94.23 C \n-ATOM 2173 CD2 HIS C 144 21.184 -6.634 -12.309 1.00 94.23 C \n-ATOM 2174 ND1 HIS C 144 19.360 -7.337 -11.331 1.00 94.23 N \n-ATOM 2175 CE1 HIS C 144 20.021 -8.405 -11.745 1.00 94.23 C \n-ATOM 2176 NE2 HIS C 144 21.131 -8.006 -12.342 1.00 94.23 N \n-ATOM 2177 N LYS C 145 18.464 -5.545 -14.434 1.00 94.41 N \n-ATOM 2178 CA LYS C 145 18.889 -6.000 -15.754 1.00 94.41 C \n-ATOM 2179 C LYS C 145 17.993 -5.425 -16.848 1.00 94.41 C \n-ATOM 2180 CB LYS C 145 18.885 -7.528 -15.823 1.00 94.41 C \n-ATOM 2181 O LYS C 145 18.091 -5.823 -18.011 1.00 94.41 O \n-ATOM 2182 CG LYS C 145 19.922 -8.190 -14.928 1.00 94.41 C \n-ATOM 2183 CD LYS C 145 21.331 -8.011 -15.477 1.00 94.41 C \n-ATOM 2184 CE LYS C 145 22.351 -8.806 -14.672 1.00 94.41 C \n-ATOM 2185 NZ LYS C 145 23.743 -8.579 -15.165 1.00 94.41 N \n-ATOM 2186 N TYR C 146 17.195 -4.407 -16.612 1.00 93.82 N \n-ATOM 2187 CA TYR C 146 16.322 -3.765 -17.589 1.00 93.82 C \n-ATOM 2188 C TYR C 146 17.090 -2.746 -18.421 1.00 93.82 C \n-ATOM 2189 CB TYR C 146 15.141 -3.085 -16.889 1.00 93.82 C \n-ATOM 2190 O TYR C 146 17.858 -1.946 -17.880 1.00 93.82 O \n-ATOM 2191 CG TYR C 146 14.005 -4.024 -16.563 1.00 93.82 C \n-ATOM 2192 CD1 TYR C 146 12.724 -3.797 -17.059 1.00 93.82 C \n-ATOM 2193 CD2 TYR C 146 14.211 -5.139 -15.758 1.00 93.82 C \n-ATOM 2194 CE1 TYR C 146 11.673 -4.659 -16.760 1.00 93.82 C \n-ATOM 2195 CE2 TYR C 146 13.168 -6.007 -15.452 1.00 93.82 C \n-ATOM 2196 OH TYR C 146 10.870 -6.616 -15.657 1.00 93.82 O \n-ATOM 2197 CZ TYR C 146 11.905 -5.759 -15.957 1.00 93.82 C \n-ATOM 2198 N HIS C 147 17.171 -2.566 -19.450 1.00 78.51 N \n-ATOM 2199 CA HIS C 147 17.829 -1.663 -20.388 1.00 78.51 C \n-ATOM 2200 C HIS C 147 16.830 -1.074 -21.378 1.00 78.51 C \n-ATOM 2201 CB HIS C 147 18.945 -2.392 -21.139 1.00 78.51 C \n-ATOM 2202 O HIS C 147 15.818 -1.705 -21.695 1.00 78.51 O \n-ATOM 2203 CG HIS C 147 19.938 -3.057 -20.240 1.00 78.51 C \n-ATOM 2204 CD2 HIS C 147 20.133 -4.363 -19.942 1.00 78.51 C \n-ATOM 2205 ND1 HIS C 147 20.879 -2.352 -19.521 1.00 78.51 N \n-ATOM 2206 CE1 HIS C 147 21.613 -3.200 -18.818 1.00 78.51 C \n-ATOM 2207 NE2 HIS C 147 21.180 -4.426 -19.056 1.00 78.51 N \n-TER 2208 HIS C 147 \n-ENDMDL \n-END \n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/unrelaxed_model_4_multimer.pdb
--- a/test-data/multimer_output/unrelaxed_model_4_multimer.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,2211 +0,0 @@\n-MODEL 1 \n-ATOM 1 N MET B 1 -12.379 9.544 8.236 1.00 69.17 N \n-ATOM 2 CA MET B 1 -12.120 8.226 8.806 1.00 69.17 C \n-ATOM 3 C MET B 1 -11.700 8.338 10.268 1.00 69.17 C \n-ATOM 4 CB MET B 1 -11.039 7.496 8.007 1.00 69.17 C \n-ATOM 5 O MET B 1 -10.744 9.045 10.591 1.00 69.17 O \n-ATOM 6 CG MET B 1 -11.434 6.091 7.582 1.00 69.17 C \n-ATOM 7 SD MET B 1 -10.054 5.183 6.784 1.00 69.17 S \n-ATOM 8 CE MET B 1 -10.420 5.512 5.038 1.00 69.17 C \n-ATOM 9 N VAL B 2 -12.630 8.224 11.101 1.00 84.22 N \n-ATOM 10 CA VAL B 2 -12.431 8.294 12.545 1.00 84.22 C \n-ATOM 11 C VAL B 2 -11.720 7.033 13.031 1.00 84.22 C \n-ATOM 12 CB VAL B 2 -13.770 8.474 13.294 1.00 84.22 C \n-ATOM 13 O VAL B 2 -12.118 5.917 12.687 1.00 84.22 O \n-ATOM 14 CG1 VAL B 2 -13.540 8.550 14.802 1.00 84.22 C \n-ATOM 15 CG2 VAL B 2 -14.495 9.723 12.797 1.00 84.22 C \n-ATOM 16 N LEU B 3 -10.542 7.123 13.622 1.00 96.40 N \n-ATOM 17 CA LEU B 3 -9.786 6.029 14.222 1.00 96.40 C \n-ATOM 18 C LEU B 3 -10.485 5.508 15.473 1.00 96.40 C \n-ATOM 19 CB LEU B 3 -8.367 6.487 14.570 1.00 96.40 C \n-ATOM 20 O LEU B 3 -10.715 6.263 16.421 1.00 96.40 O \n-ATOM 21 CG LEU B 3 -7.455 6.823 13.389 1.00 96.40 C \n-ATOM 22 CD1 LEU B 3 -6.159 7.456 13.884 1.00 96.40 C \n-ATOM 23 CD2 LEU B 3 -7.165 5.574 12.563 1.00 96.40 C \n-ATOM 24 N SER B 4 -10.807 4.258 15.369 1.00 97.30 N \n-ATOM 25 CA SER B 4 -11.399 3.623 16.542 1.00 97.30 C \n-ATOM 26 C SER B 4 -10.355 3.392 17.630 1.00 97.30 C \n-ATOM 27 CB SER B 4 -12.052 2.294 16.161 1.00 97.30 C \n-ATOM 28 O SER B 4 -9.153 3.433 17.363 1.00 97.30 O \n-ATOM 29 OG SER B 4 -11.070 1.308 15.895 1.00 97.30 O \n-ATOM 30 N PRO B 5 -10.801 3.140 18.891 1.00 96.74 N \n-ATOM 31 CA PRO B 5 -9.830 2.792 19.932 1.00 96.74 C \n-ATOM 32 C PRO B 5 -8.967 1.591 19.555 1.00 96.74 C \n-ATOM 33 CB PRO B 5 -10.711 2.474 21.143 1.00 96.74 C \n-ATOM 34 O PRO B 5 -7.776 1.556 19.877 1.00 96.74 O \n-ATOM 35 CG PRO B 5 -11.940 3.303 20.950 1.00 96.74 C \n-ATOM 36 CD PRO B 5 -12.253 3.357 19.483 1.00 96.74 C \n-ATOM 37 N ALA B 6 -9.595 0.644 18.908 1.00 97.04 N \n-ATOM 38 CA ALA B 6 -8.820 -0.513 18.466 1.00 97.04 C \n-ATOM 39 C ALA B 6 -7.775 -0.109 17.429 1.00 97.04 C \n-ATOM 40 CB ALA B 6 -9.744 -1.586 17.896 1.00 97.04 C \n-ATOM 41 O ALA B 6 -6.653 -0.620 17.438 1.00 97.04 O \n-ATOM 42 N ASP B 7 -8.178 0.762 16.524 1.00 97.79 N \n-ATOM 43 CA ASP B 7 -7.214 1.283 15.559 1.00 97.79 C \n-ATOM 44 C ASP B 7 -6.029 1.937 16.266 1.00 97.79 C \n-ATOM 45 CB ASP B 7 -7.885 2.287 14.619 1.00 97.79 C \n-ATOM 46 O ASP B 7 -4.874 1.697 15.906 1.00 97.79 O \n-ATOM 47 CG ASP B 7 -8.803 1.628 13.606 1.00 97.79 C \n-ATOM 48 OD1 ASP B 7 -9.799 2.'..b'LA C 143 -8.810 -2.166 -16.933 1.00 95.71 N \n-ATOM 2163 CA ALA C 143 -9.705 -1.020 -17.064 1.00 95.71 C \n-ATOM 2164 C ALA C 143 -9.899 -0.639 -18.529 1.00 95.71 C \n-ATOM 2165 CB ALA C 143 -9.163 0.171 -16.276 1.00 95.71 C \n-ATOM 2166 O ALA C 143 -10.680 0.262 -18.845 1.00 95.71 O \n-ATOM 2167 N HIS C 144 -9.293 -1.351 -19.528 1.00 94.10 N \n-ATOM 2168 CA HIS C 144 -9.209 -0.871 -20.902 1.00 94.10 C \n-ATOM 2169 C HIS C 144 -10.558 -0.974 -21.606 1.00 94.10 C \n-ATOM 2170 CB HIS C 144 -8.150 -1.654 -21.680 1.00 94.10 C \n-ATOM 2171 O HIS C 144 -10.843 -0.206 -22.527 1.00 94.10 O \n-ATOM 2172 CG HIS C 144 -8.659 -2.933 -22.266 1.00 94.10 C \n-ATOM 2173 CD2 HIS C 144 -9.131 -3.218 -23.502 1.00 94.10 C \n-ATOM 2174 ND1 HIS C 144 -8.723 -4.107 -21.547 1.00 94.10 N \n-ATOM 2175 CE1 HIS C 144 -9.213 -5.062 -22.319 1.00 94.10 C \n-ATOM 2176 NE2 HIS C 144 -9.469 -4.549 -23.510 1.00 94.10 N \n-ATOM 2177 N LYS C 145 -11.434 -1.773 -21.078 1.00 94.04 N \n-ATOM 2178 CA LYS C 145 -12.737 -1.921 -21.721 1.00 94.04 C \n-ATOM 2179 C LYS C 145 -13.802 -1.100 -20.999 1.00 94.04 C \n-ATOM 2180 CB LYS C 145 -13.150 -3.393 -21.765 1.00 94.04 C \n-ATOM 2181 O LYS C 145 -14.982 -1.158 -21.352 1.00 94.04 O \n-ATOM 2182 CG LYS C 145 -12.271 -4.256 -22.657 1.00 94.04 C \n-ATOM 2183 CD LYS C 145 -12.522 -3.973 -24.132 1.00 94.04 C \n-ATOM 2184 CE LYS C 145 -11.749 -4.932 -25.027 1.00 94.04 C \n-ATOM 2185 NZ LYS C 145 -11.924 -4.604 -26.473 1.00 94.04 N \n-ATOM 2186 N TYR C 146 -13.483 -0.233 -20.038 1.00 94.73 N \n-ATOM 2187 CA TYR C 146 -14.411 0.644 -19.333 1.00 94.73 C \n-ATOM 2188 C TYR C 146 -14.757 1.865 -20.178 1.00 94.73 C \n-ATOM 2189 CB TYR C 146 -13.819 1.089 -17.992 1.00 94.73 C \n-ATOM 2190 O TYR C 146 -13.875 2.474 -20.789 1.00 94.73 O \n-ATOM 2191 CG TYR C 146 -13.970 0.065 -16.893 1.00 94.73 C \n-ATOM 2192 CD1 TYR C 146 -14.738 0.337 -15.763 1.00 94.73 C \n-ATOM 2193 CD2 TYR C 146 -13.345 -1.174 -16.982 1.00 94.73 C \n-ATOM 2194 CE1 TYR C 146 -14.878 -0.602 -14.746 1.00 94.73 C \n-ATOM 2195 CE2 TYR C 146 -13.479 -2.121 -15.971 1.00 94.73 C \n-ATOM 2196 OH TYR C 146 -14.382 -2.759 -13.856 1.00 94.73 O \n-ATOM 2197 CZ TYR C 146 -14.247 -1.826 -14.859 1.00 94.73 C \n-ATOM 2198 N HIS C 147 -15.698 2.211 -20.847 1.00 81.22 N \n-ATOM 2199 CA HIS C 147 -16.156 3.334 -21.657 1.00 81.22 C \n-ATOM 2200 C HIS C 147 -17.126 4.215 -20.877 1.00 81.22 C \n-ATOM 2201 CB HIS C 147 -16.818 2.834 -22.942 1.00 81.22 C \n-ATOM 2202 O HIS C 147 -17.836 3.732 -19.992 1.00 81.22 O \n-ATOM 2203 CG HIS C 147 -15.926 1.976 -23.782 1.00 81.22 C \n-ATOM 2204 CD2 HIS C 147 -15.915 0.638 -23.987 1.00 81.22 C \n-ATOM 2205 ND1 HIS C 147 -14.891 2.490 -24.531 1.00 81.22 N \n-ATOM 2206 CE1 HIS C 147 -14.280 1.502 -25.164 1.00 81.22 C \n-ATOM 2207 NE2 HIS C 147 -14.882 0.368 -24.850 1.00 81.22 N \n-TER 2208 HIS C 147 \n-ENDMDL \n-END \n'

diff -r 7fbec959cf2b -r c0e71cb2bd1b test-data/multimer_output/unrelaxed_model_5_multimer.pdb
--- a/test-data/multimer_output/unrelaxed_model_5_multimer.pdb Fri Sep 16 06:14:06 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,2211 +0,0 @@\n-MODEL 1 \n-ATOM 1 N MET B 1 -2.206 15.182 -8.354 1.00 69.85 N \n-ATOM 2 CA MET B 1 -0.812 14.991 -7.966 1.00 69.85 C \n-ATOM 3 C MET B 1 0.097 14.981 -9.190 1.00 69.85 C \n-ATOM 4 CB MET B 1 -0.646 13.689 -7.180 1.00 69.85 C \n-ATOM 5 O MET B 1 -0.136 14.227 -10.136 1.00 69.85 O \n-ATOM 6 CG MET B 1 0.520 13.705 -6.205 1.00 69.85 C \n-ATOM 7 SD MET B 1 0.701 12.120 -5.299 1.00 69.85 S \n-ATOM 8 CE MET B 1 -0.392 12.431 -3.886 1.00 69.85 C \n-ATOM 9 N VAL B 2 0.755 16.134 -9.558 1.00 84.01 N \n-ATOM 10 CA VAL B 2 1.665 16.323 -10.682 1.00 84.01 C \n-ATOM 11 C VAL B 2 2.973 15.579 -10.419 1.00 84.01 C \n-ATOM 12 CB VAL B 2 1.946 17.820 -10.940 1.00 84.01 C \n-ATOM 13 O VAL B 2 3.545 15.684 -9.331 1.00 84.01 O \n-ATOM 14 CG1 VAL B 2 2.897 17.995 -12.123 1.00 84.01 C \n-ATOM 15 CG2 VAL B 2 0.640 18.573 -11.185 1.00 84.01 C \n-ATOM 16 N LEU B 3 3.364 14.582 -11.223 1.00 96.42 N \n-ATOM 17 CA LEU B 3 4.627 13.855 -11.156 1.00 96.42 C \n-ATOM 18 C LEU B 3 5.803 14.779 -11.456 1.00 96.42 C \n-ATOM 19 CB LEU B 3 4.622 12.681 -12.139 1.00 96.42 C \n-ATOM 20 O LEU B 3 5.881 15.359 -12.542 1.00 96.42 O \n-ATOM 21 CG LEU B 3 3.661 11.535 -11.821 1.00 96.42 C \n-ATOM 22 CD1 LEU B 3 3.595 10.559 -12.991 1.00 96.42 C \n-ATOM 23 CD2 LEU B 3 4.085 10.819 -10.543 1.00 96.42 C \n-ATOM 24 N SER B 4 6.614 14.892 -10.450 1.00 97.35 N \n-ATOM 25 CA SER B 4 7.826 15.680 -10.648 1.00 97.35 C \n-ATOM 26 C SER B 4 8.825 14.945 -11.535 1.00 97.35 C \n-ATOM 27 CB SER B 4 8.475 16.014 -9.303 1.00 97.35 C \n-ATOM 28 O SER B 4 8.718 13.732 -11.726 1.00 97.35 O \n-ATOM 29 OG SER B 4 9.079 14.863 -8.738 1.00 97.35 O \n-ATOM 30 N PRO B 5 9.831 15.649 -12.117 1.00 96.94 N \n-ATOM 31 CA PRO B 5 10.872 14.960 -12.883 1.00 96.94 C \n-ATOM 32 C PRO B 5 11.561 13.857 -12.084 1.00 96.94 C \n-ATOM 33 CB PRO B 5 11.856 16.081 -13.227 1.00 96.94 C \n-ATOM 34 O PRO B 5 11.906 12.811 -12.640 1.00 96.94 O \n-ATOM 35 CG PRO B 5 11.022 17.321 -13.270 1.00 96.94 C \n-ATOM 36 CD PRO B 5 9.960 17.219 -12.214 1.00 96.94 C \n-ATOM 37 N ALA B 6 11.763 14.123 -10.795 1.00 97.25 N \n-ATOM 38 CA ALA B 6 12.365 13.093 -9.953 1.00 97.25 C \n-ATOM 39 C ALA B 6 11.454 11.874 -9.842 1.00 97.25 C \n-ATOM 40 CB ALA B 6 12.673 13.651 -8.566 1.00 97.25 C \n-ATOM 41 O ALA B 6 11.927 10.735 -9.847 1.00 97.25 O \n-ATOM 42 N ASP B 7 10.144 12.158 -9.691 1.00 97.81 N \n-ATOM 43 CA ASP B 7 9.184 11.058 -9.672 1.00 97.81 C \n-ATOM 44 C ASP B 7 9.278 10.226 -10.949 1.00 97.81 C \n-ATOM 45 CB ASP B 7 7.761 11.591 -9.495 1.00 97.81 C \n-ATOM 46 O ASP B 7 9.295 8.994 -10.893 1.00 97.81 O \n-ATOM 47 CG ASP B 7 7.492 12.112 -8.094 1.00 97.81 C \n-ATOM 48 OD1 ASP B 7 6.684 13.'..b'LA C 143 -10.282 3.390 15.259 1.00 95.26 N \n-ATOM 2163 CA ALA C 143 -11.267 4.393 14.863 1.00 95.26 C \n-ATOM 2164 C ALA C 143 -12.554 4.247 15.670 1.00 95.26 C \n-ATOM 2165 CB ALA C 143 -11.565 4.284 13.369 1.00 95.26 C \n-ATOM 2166 O ALA C 143 -13.477 5.052 15.530 1.00 95.26 O \n-ATOM 2167 N HIS C 144 -12.694 3.257 16.650 1.00 93.99 N \n-ATOM 2168 CA HIS C 144 -13.971 2.887 17.250 1.00 93.99 C \n-ATOM 2169 C HIS C 144 -14.468 3.971 18.201 1.00 93.99 C \n-ATOM 2170 CB HIS C 144 -13.849 1.554 17.991 1.00 93.99 C \n-ATOM 2171 O HIS C 144 -15.673 4.100 18.426 1.00 93.99 O \n-ATOM 2172 CG HIS C 144 -13.270 1.682 19.364 1.00 93.99 C \n-ATOM 2173 CD2 HIS C 144 -13.867 1.813 20.572 1.00 93.99 C \n-ATOM 2174 ND1 HIS C 144 -11.913 1.687 19.602 1.00 93.99 N \n-ATOM 2175 CE1 HIS C 144 -11.700 1.815 20.901 1.00 93.99 C \n-ATOM 2176 NE2 HIS C 144 -12.870 1.893 21.512 1.00 93.99 N \n-ATOM 2177 N LYS C 145 -13.639 4.838 18.618 1.00 93.46 N \n-ATOM 2178 CA LYS C 145 -14.061 5.890 19.539 1.00 93.46 C \n-ATOM 2179 C LYS C 145 -14.270 7.212 18.806 1.00 93.46 C \n-ATOM 2180 CB LYS C 145 -13.032 6.068 20.657 1.00 93.46 C \n-ATOM 2181 O LYS C 145 -14.539 8.239 19.432 1.00 93.46 O \n-ATOM 2182 CG LYS C 145 -12.912 4.868 21.584 1.00 93.46 C \n-ATOM 2183 CD LYS C 145 -14.119 4.749 22.506 1.00 93.46 C \n-ATOM 2184 CE LYS C 145 -13.930 3.644 23.536 1.00 93.46 C \n-ATOM 2185 NZ LYS C 145 -15.153 3.453 24.373 1.00 93.46 N \n-ATOM 2186 N TYR C 146 -14.257 7.309 17.424 1.00 93.98 N \n-ATOM 2187 CA TYR C 146 -14.481 8.511 16.628 1.00 93.98 C \n-ATOM 2188 C TYR C 146 -15.971 8.791 16.470 1.00 93.98 C \n-ATOM 2189 CB TYR C 146 -13.827 8.372 15.250 1.00 93.98 C \n-ATOM 2190 O TYR C 146 -16.730 7.920 16.039 1.00 93.98 O \n-ATOM 2191 CG TYR C 146 -12.343 8.649 15.251 1.00 93.98 C \n-ATOM 2192 CD1 TYR C 146 -11.810 9.700 14.508 1.00 93.98 C \n-ATOM 2193 CD2 TYR C 146 -11.471 7.861 15.995 1.00 93.98 C \n-ATOM 2194 CE1 TYR C 146 -10.444 9.959 14.505 1.00 93.98 C \n-ATOM 2195 CE2 TYR C 146 -10.103 8.110 15.999 1.00 93.98 C \n-ATOM 2196 OH TYR C 146 -8.245 9.411 15.253 1.00 93.98 O \n-ATOM 2197 CZ TYR C 146 -9.599 9.160 15.253 1.00 93.98 C \n-ATOM 2198 N HIS C 147 -16.808 9.138 17.204 1.00 75.74 N \n-ATOM 2199 CA HIS C 147 -18.225 9.485 17.171 1.00 75.74 C \n-ATOM 2200 C HIS C 147 -18.425 10.943 16.771 1.00 75.74 C \n-ATOM 2201 CB HIS C 147 -18.873 9.220 18.531 1.00 75.74 C \n-ATOM 2202 O HIS C 147 -17.554 11.782 17.009 1.00 75.74 O \n-ATOM 2203 CG HIS C 147 -18.739 7.804 18.993 1.00 75.74 C \n-ATOM 2204 CD2 HIS C 147 -17.985 7.257 19.975 1.00 75.74 C \n-ATOM 2205 ND1 HIS C 147 -19.437 6.764 18.418 1.00 75.74 N \n-ATOM 2206 CE1 HIS C 147 -19.117 5.636 19.029 1.00 75.74 C \n-ATOM 2207 NE2 HIS C 147 -18.237 5.908 19.978 1.00 75.74 N \n-TER 2208 HIS C 147 \n-ENDMDL \n-END \n'