D-I-TASSER Q5EB52-D1

D-I-TASSER results for Q5EB52-D1

[Click result.zip to download all results on this page]

Input Sequence in FASTA format

>Q5EB52 (335 residues)
MVRRDRLRRMREWWVQVGLLAVPLLAAYLHIPPPQLSPALHSWKSSGKFFTYKGLRIFYQ
DSVGVVGSPEIVVLLHGFPTSSYDWYKIWEGLTLRFHRVIALDFLGFGFSDKPRPHHYSI
FEQASIVEALLRHLGLQNRRINLLSHDYGDIVAQELLYRYKQNRSGRLTIKSLCLSNGGI
FPETHRPLLLQKLLKDGGVLSPILTRLMNFFVFSRGLTPVFGPYTRPSESELWDMWAGIR
NNDGNLVIDSLLQYINQRKKFRRRWVGALASVTIPIHFIYGPLDPVNPYPEFLELYRKTL
PRSTVSILDDHISHYPQLEDPMGFLNAYMGFINSF

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| MVRRDRLRRMREWWVQVGLLAVPLLAAYLHIPPPQLSPALHSWKSSGKFFTYKGLRIFYQDSVGVVGSPEIVVLLHGFPTSSYDWYKIWEGLTLRFHRVIALDFLGFGFSDKPRPHHYSIFEQASIVEALLRHLGLQNRRINLLSHDYGDIVAQELLYRYKQNRSGRLTIKSLCLSNGGIFPETHRPLLLQKLLKDGGVLSPILTRLMNFFVFSRGLTPVFGPYTRPSESELWDMWAGIRNNDGNLVIDSLLQYINQRKKFRRRWVGALASVTIPIHFIYGPLDPVNPYPEFLELYRKTLPRSTVSILDDHISHYPQLEDPMGFLNAYMGFINSF
Prediction	CCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCSSSSSCCSSSSSSSCCCCCCCCCSSSSSCCCCCCHHHHHHHHHHHHHCCCSSSSSCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHCCCCCCSSSSSSCCHHHHHHHHHHHCCCCCSSSSSSSSSSCCCCCCCCCCCCHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHCHHHHHHHHCCCCCSSSSSSCCCCCCCCHHHHHHHHHHCCCCSSSSSCCCCCCCHHHCCHHHHHHHHHHHHHHC
Confidence	97324556789999999999999987641589987774212478876599998989999974888999986999789986389999999999971998999489999999998999989999999999999982999983899997802899999999770221247997301127998774333346777751243014678887654999997332311788999979999999984679816899999999765365525689864317998599984869656838999999997899889997899874104227999999999999729
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| MVRRDRLRRMREWWVQVGLLAVPLLAAYLHIPPPQLSPALHSWKSSGKFFTYKGLRIFYQDSVGVVGSPEIVVLLHGFPTSSYDWYKIWEGLTLRFHRVIALDFLGFGFSDKPRPHHYSIFEQASIVEALLRHLGLQNRRINLLSHDYGDIVAQELLYRYKQNRSGRLTIKSLCLSNGGIFPETHRPLLLQKLLKDGGVLSPILTRLMNFFVFSRGLTPVFGPYTRPSESELWDMWAGIRNNDGNLVIDSLLQYINQRKKFRRRWVGALASVTIPIHFIYGPLDPVNPYPEFLELYRKTLPRSTVSILDDHISHYPQLEDPMGFLNAYMGFINSF
Prediction	74445234301200000001000001121213224254425624243230304412000101336635110000000100002141300420072300000020101020241563612122004124302520516423000001311122000000211420210000000000102112332212202211333310330044023321123112201245231435202200210234402100200030132134125403610470420221421542210204300410361046040120253002401342042115212625762
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Contact, Hydrogen and Distance Map Used in D-I-TASSER simulation

Contact Map

Distance Map

Hydrogen bond networks

D-I-TASSER simulation is guided by the consensus contact map (left figure), distance map (middle figure) and Hydrogen bond network (right figure) derived based on confidence scores of AttentionPotential. In the contact, distance map and hydrogen bond networks, the axes mark the residue index along the sequence. For the contact map, each dot represents a residue pair with predicted contact, while for the distance map and hydrogen bond network, a color scale represents a distance of 1-20+ angstroms or a angle of 0-180 degree.

Top 10 threading templates used by D-I-TASSER

Rank

PDB
hit

ID1

ID2

Cov

Norm.
Zscore

Download
alignment

                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200                 220                 240                 260                 280                 300                 320

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCSSSSSCCSSSSSSSCCCCCCCCCSSSSSCCCCCCHHHHHHHHHHHHHCCCSSSSSCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHCCCCCCSSSSSSCCHHHHHHHHHHHCCCCCSSSSSSSSSSCCCCCCCCCCCCHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHCHHHHHHHHCCCCCSSSSSSCCCCCCCCHHHHHHHHHHCCCCSSSSSCCCCCCCHHHCCHHHHHHHHHHHHHHC
MVRRDRLRRMREWWVQVGLLAVPLLAAYLHIPPPQLSPALHSWKSSGKFFTYKGLRIFYQDSVGVVGSPEIVVLLHGFPTSSYDWYKIWEGLTLRFHRVIALDFLGFGFSDKPRPHHYSIFEQASIVEALLRHLGLQNRRINLLSHDYGDIVAQELLYRYKQNRSGRLTIKSLCLSNGGIFPETHRPLLLQKLLKDGGVLSPILTRLMNFFVFSRGLTPVFGPYTRPSESELWDMWAGIRNNDGNLVIDSLLQYINQRKKFRRRWVGALASVTIPIHFIYGPLDPVNPYPEFLELYRKTLPRSTVSILDDHISHYPQLEDPMGFLNAYMGFINSF

4qlaA

0.17

0.15

4.93

1.33

DEthreader

------------------ERIKKRRLKYWAEEYPERQKFLNQY--PHFKTNIQGLNIHFMRITPKVVEIVPLLLLHGWPGSVREFYEAIPHLTAVALEIIAPSLPGYGFSDAAVRPGLAAAEVAVIFKNLMARLGYK--QYYVQGGDWGALIGSAMATFFP-----KE-IIGFHSNMALTLSTYLLELGYMHIQTKPDTVGIGLTSAGLLAYILEKFSTWTNLGYRWTKDQLIDNLMLYWSTKSIVTSMRLYAESFSSRHFDLKLDEI-Q-VQVPTWVLQAKHE--LAYQP-PCILKMKYPKLNASVI-EDGGHFLAFELPEIFAKDVLKAIGER

6i8wA

0.20

0.18

5.83

1.46

SPARKS-K

------KRFLLGLVLLLAVAAGVLYFVPATLLASVRTVERGLAGLSEHSVQVDNLEIAYLEGG--SEKNPTLLLIHGFGADKDNWLRFARPLTERY-HVVALDLPGFGDSSKPQQASYDVGTQAERVANFAAAIGVR--RLHLAGNSMGGHIAALYAARHPE------QVLSLALIDNAGVMPARKSE-LFEDLERGENPL-VVRQPEDFQKLLDFVF---VQQPPLPA-----PLKRYLGERAVAASAFNAQIFEQLRQRYIPLEPELPKIEAPTLLLWGDRDRVLDVS-SIEVMRPLLKRPSVVIME-NCGHVPMVERPEETAQHYQAFLDGV

4meaA

0.17

0.15

4.99

0.45

MapAlign

---------------TPPAVSQQMFNKVK-----SNGLGQYAYGLSSKFIESEGVKLHYVEGGS---KGTPIVFIHGFGSTWKMWEPVMLSYMK-DHKVIAIDLPGLGQSGPILNDDYSAENTSKILIGAIKKI-AGKGPIYYVSHDLGNTASYPLVANNQ------GYIKKAVFMDSPIPDRAMFLGWHFGYFSFGDIAEKQIANDP-NLFFSYFIKTYAGKKEIFTPELLAELIEPYS---TRDKLKAAFGYYRSHADSIRQNEALLAKLTIPSMALTGQKG--V-NDVLVKEMRARFAQYTAIILP-DTGHWMVEENAEGVEKSLSNFL---

6i8wA

0.21

0.19

6.07

0.31

CEthreader

------KRFLLGLVLLLAVAAGVLYFVPATLLASVRTVERGLAGLSEHSVQVDNLEIAYLEGG--SEKNPTLLLIHGFGADKDNWLRFARPLTERY-HVVALDLPGFGDSSKPQQASYDVGTQAERVANFAAAIGVR--RLHLAGNSMGGHIAALYAARHPE------QVLSLALIDNA-GVMPARKSELFEDLERG-----ENPLVVRQPEDFQKLLDFVFVQQPPLPAPLKRYLGERA----VAASAFNAQIFEQLRQRYIPLEPELPKIEAPTLLLWGDRDRVLDV-SSIEVMRPLLKRPSVVIM-ENCGHVPMVERPEETAQHYQAFLDGV

6i8wA

0.21

0.19

6.07

1.31

MUSTER

------KRFLLGLVLLLAVAAGVLYFVPATLLASVRTVERGLAGLSEHSVQVDNLEIAYLEGGSE--KNPTLLLIHGFGADKDNWLRFARPLT-ERYHVVALDLPGFGDSSKPQQASYDVGTQAERVANFAAAIGV--RRLHLAGNSMGGHIAALYAARHPEQ------VLSLALIDNAGVMPARKSELFEDLERGENPLV-----VRQPEDFQKLLDFVFVQQPPLPAPLKRYLGERAV--AASAFNAQIFEQLRQRYI---PLEPELPKIEAPTLLLWGDRDRVLDV-SSIEVMRPLLKRPSVVIM-ENCGHVPMVERPEETAQHYQAFLDGV

1zd4A

0.19

0.17

5.61

0.93

HHsearch

RAERDGLAQLMCELKQIYKALKELEKVTGLNTPAPLPTSCNPSDMSHGYVTVPRVRLHFVEL----GSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEEEYCMEVLCKEMVTFLDKLGLS--QAVFIGHDWGGMLVWYMALFYPE------RVRAVASLNTPFIPANPNMSPYQLYFQEPG-VAEAEL----EQNLSRTFKSLFRASRMVTEEEIQFYVQQFKKSGFR----GPLNWYRNMERNKWACKSLGRKILIPALMVTAEKDFVLVP-QMSQHMEDWIPHLKRGHI-EDCGHWTQMDKPTEVNQILIKWLDSD

6y9gA

0.21

0.17

5.42

2.17

FFAS-3D

-------------------------------------------PFERRHVEVLGSTMHYVET----GEGPPVLFLHGNPTSSYLWRNIIPHVADH-GRCIAPDLIGMGQSGKP-DIDYRFADHVRYLDAFIDALGLD--DVTLVVHDWGSALGFHWARRHPDRVKGIAFMEAIVRPMPSWDDFPPQARELFQALRTPGVGEKMILEQFIEKILPGSV------LRPLSEEEMDAYRAPFPTPESRKPVLQWPRELADVVAIVEAYAEWLATSDVPKLLFYAEPGALIS-PEQVEWCRENLPNLEVVHVGP-GLHFLQEDQPDAIGQAIADWLQRL

5uroA

0.17

0.15

4.89

0.67

EigenThreader

------------------------------MDTSKLKP----NDPRVKYETKRGKTYSYILGEPAGPKLETVVLVHGWPDMAFGWRHQIPYLMSLGFQVVAPNMLGYAGTDAPDLSQFTLKSVSADIAELARSFVGQDGQIVLGGHDWGGAVVWRTAYYH------PELVKAVFSVCTPLHPLSAEYKPLEDIVAAGHMLLKGVEARIQGKDMLRRFFRAMFAPPLLDEQELEYYVEQYALQPELRGPLNWYRTRELNAKDEMDRAKNF---EMPALFVAASKDNALP-PAMSKGMDAFYKDLTRAEVD--ATHWALTQAGDEVNRVIGEWLNKA

3u1tA

0.19

0.16

5.09

1.76

CNFpred

--------------------------------------------FAKRTVEVEGATIAYVDEG----SGQPVLFLHGNPTSSYLWRNIIPYVVAAGYRAVAPDLIGMGDSAKPDI-EYRLQDHVAYMDGFIDALGL--DDMVLVIHDWGSVIGMRHARLNPD------RVAAVAFMEALVPPAL-MGPQLGPLFRDLRTADVGEKMVLDGNFFVETILPEMGVVRSLSEAEMAAYRAPFPTRQSRLPTLQWPREVP-AEAEVLKNGEWLMASPIPKLLFHAEPGALAP-KPVVDYLSENVPNLEVRFVG-AGTHFLQEDHPHLIGQGIADWLRRN

4meaA

0.18

0.16

5.07

1.33

DEthreader

----------------------PPAVSQQMNKVKNGLGQYAYAKLSSKFIESEGVKLHYVEGGS--K-GTPIVFIHGFGSTWKMWEPVMLSYMK-DHKVIAIDLPGLGQSGPILNDDYSAENTSKILIGAIKKIAGK-GPIYYVSHDLGNTASYPLVANNQ------GYIKKAVFMDSPIDMEYPGLGWHFGYFSFG-DIAEKQIANDPNLFFSYFIKTYAGKKEIFTPELLAELIEPYSTRDKLKAAFGYYRSHADSIRQNEALLANGKKLTIPSMALTGQKG--V-NDVLVKEMRARVPQYTAIILP-DTGHWMVEENAEGVEKSLSNFLF--

(a)	ID1 is the number of template residues identical to query divided by number of aligned residues.
(b)	ID2 is the number of template residues identical to query divided by query sequence length.
(c)	Cov is equal the number of aligned template residues divided by query sequence length.
(d)	Norm. Zscore is the normalized Z-score of the threading alignments. A Normalized Z-score >1 means a good alignment and is highlighted in bold.
(e)	Download alignment lists the threading program used to identify the template, and provide the 3D structure of aligned regions of threading templates (threading[1-10].pdb.gz).
(f)	Template residues identical to query sequence are highlighted in color.

Top 1 final models from D-I-TASSER

script 1 started

FileManager.getAtomSetCollectionFromFile(model1.pdb.gz)

FileManager opening 1 https://zhanglab.comp.nus.edu.sg/HPmod/data/Q5EB52/Q5EB52-D1/model1.pdb.gz

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The Resolver thinks Pdb

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Time for openFile(model1.pdb.gz): 2414 ms

reading 5526 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

5526 atoms created

ModelSet: autobonding; use autobond=false to not generate bonds automatically

Jmol 14.2.13_2015.03.07 2015-03-07 10:45 DSSP analysis for model 1.1 - null

W. Kabsch and C. Sander, Biopolymers, vol 22, 1983, pp 2577-2637

We thank Wolfgang Kabsch and Chris Sander for writing the DSSP software,

and we thank the CMBI for maintaining it to the extent that it was easy to

re-engineer for our purposes. At this point in time, we make no guarantee

that this code gives precisely the same analysis as the code available via license

from CMBI at http://swift.cmbi.ru.nl/gv/dssp

All bioshapes have been deleted and must be regenerated.

NOTE: Backbone amide hydrogen positions are present and will be ignored. Their positions will be approximated, as in standard DSSP analysis.

Use SET dsspCalculateHydrogenAlways FALSE to not use this approximation.

null

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SpinHigh qualityWhite background

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.8766

(a)

D-I-TASSER simulations generate a large ensemble of structural conformations, i.e. decoys. These decoys are clustered by SPICKER based on pairwise structure similarity to report up to five final models from the five largest clusters. Models are ranked in descending order of cluster size. If the simulations converge well, it is possible to have less than 5 models generated, which is usually an indication of good model quality.

(b)

The model confidence is quantitatified by estimated TM-score (eTM-score), calculated based on significance of threading template alignments, contact map satisfaction rate, mean absolute error between distance of model and distance of AttentionPotential, and convergence of D-I-TASSER simulations. eTM-score is typically in the range of [0, 1], with higher eTM-score signifies higher model confidence.

Proteins with similar structure

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Top 10 structural analogs in PDB (as identified by TM-align)

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	Download Alignment
1	6i8wA	0.83	2.58	0.212	0.910	model1_6i8wA.pdb.gz
2	4meaA	0.80	2.64	0.159	0.884	model1_4meaA.pdb.gz
3	4qlaA	0.79	3.11	0.157	0.898	model1_4qlaA.pdb.gz
4	3r3uA	0.78	2.47	0.164	0.857	model1_3r3uA.pdb.gz
5	3kdaA	0.77	2.24	0.163	0.845	model1_3kdaA.pdb.gz
6	4opmA	0.77	2.62	0.152	0.851	model1_4opmA.pdb.gz
7	7jqxA	0.77	2.16	0.180	0.833	model1_7jqxA.pdb.gz
8	6ix2A	0.77	3.31	0.136	0.895	model1_6ix2A.pdb.gz
9	5f4zA	0.77	3.22	0.141	0.881	model1_5f4zA.pdb.gz
10	3g0iA	0.76	3.20	0.138	0.878	model1_3g0iA.pdb.gz

(a)	Query structure is shown in cartoon, while the structural analog is displayed using backbone trace.
(b)	Ranking of proteins is based on TM-score of the structural alignment between the query structure and known structures in the PDB library.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov. represents the coverage of the alignment by TM-align and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted Gene Ontology (GO) Terms

Molecular Function (MF)

GO term	Cscore^GO	Name
GO:0016787	1.00	hydrolase activity

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Molecular Function. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Biological Process (BP)

GO term	Cscore^GO	Name
GO:0065007	0.91	biological regulation
GO:0050789	0.90	regulation of biological process
GO:0032502	0.87	developmental process
GO:0065008	0.86	regulation of biological quality
GO:0048856	0.86	anatomical structure development
GO:0032879	0.86	regulation of localization
GO:0010883	0.85	regulation of lipid storage
GO:0007498	0.85	mesoderm development

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Biological Process. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Cellular Component (CC)

GO term	Cscore^GO	Name
GO:0044464	1.00	cell part
GO:0044424	0.94	intracellular part
GO:0044444	0.89	cytoplasmic part
GO:0043226	0.79	organelle
GO:0043229	0.78	intracellular organelle
GO:0043231	0.77	intracellular membrane-bounded organelle
GO:0005783	0.59	endoplasmic reticulum

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Cellular Component. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Predicted Enzyme Commission (EC) Numbers

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Top 5 enzyme homologs in PDB

Rank	Cscore^EC	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	EC Number	Predicted Active Site Residues
1	0.353	2vf2A	0.736	2.63	0.212	0.818	3.7.1.8	79,106,108,112,179,287
2	0.312	2ocgA	0.671	2.52	0.181	0.743	3.1.-.-	75,143,149,153,284,314
3	0.303	1a8qA	0.722	2.01	0.196	0.776	1.11.1.10	284,314
4	0.302	1a88A	0.726	2.05	0.206	0.782	1.11.1.10	284,314
5	0.280	1a8sA	0.717	2.24	0.195	0.779	1.11.1.10	284,314

	Click on the radio buttons to visualize predicted active site residues.
(a)	Cscore^EC is the confidence score for the Enzyme Commission (EC) number prediction. Cscore^EC values range in between [0-1]; where a higher score indicates a more reliable EC number prediction.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov. represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted Ligand Binding Sites

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Template proteins with similar binding site:

Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
1	0.61	2rhwA	0.740	2.38	0.192	0.809	0.89	C0E	complex1.pdb.gz	77,78,85,147,148,179,180,220,258,262,286,287,314
2	0.33	2wugA	0.737	2.53	0.209	0.815	0.98	HPK	complex2.pdb.gz	77,78,80,84,146,147,148,254,314,315
3	0.29	1ukaA	0.726	2.35	0.184	0.794	0.90	SMB	complex3.pdb.gz	77,147,148,286,314

	Click on the radio buttons to visualize predicted binding site and residues.
(a)	Cscore^LB is the confidence score of predicted binding site. Cscore^LB values range in between [0-1]; where a higher score indicates a more reliable ligand-binding site prediction.
(b)	BS-score is a measure of local similarity (sequence & structure) between template binding site and predicted binding site in the query structure. Based on large scale benchmarking analysis, we have observed that a BS-score >1 reflects a significant local match between the predicted and template binding site.
(c)	TM-score is a measure of global structural similarity between query and template protein.
(d)	RMSD^a the RMSD between residues that are structurally aligned by TM-align.
(e)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(f)	Cov. represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.

[Click result.zip to download all results on this page]

References:
1.	Wei Zheng, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.