I-TASSER results

Input Sequence in FASTA format

>protein (100 residues)
MSRWKQGWTRGSLFAALNIAAVVAVLMLGAGVAVADPDAAPGDPGGPGAPGAQRDPSTRR
QLTCWRRHPTRWRCRRHLTRWRRRHLTRSRRPRLTRWQCR

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MSRWKQGWTRGSLFAALNIAAVVAVLMLGAGVAVADPDAAPGDPGGPGAPGAQRDPSTRRQLTCWRRHPTRWRCRRHLTRWRRRHLTRSRRPRLTRWQCR
Prediction	CCCCCCCCCCHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHEEEEEHCCCCHHHHHHHHHHHHHHHHHHHCCCCCCCCCCC
Conf.Score	9866566543567888888999999986688655799999999999999988889556544455535887578999999999998776568765434469
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MSRWKQGWTRGSLFAALNIAAVVAVLMLGAGVAVADPDAAPGDPGGPGAPGAQRDPSTRRQLTCWRRHPTRWRCRRHLTRWRRRHLTRSRRPRLTRWQCR
Prediction	8542564434220222243321110132233333344753466563553544654463444131145344424045314514554245644442452628
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Normalized B-facotr

(B-factor is a value to indicate the extent of the inherent thermal mobility of residues/atoms in proteins. In I-TASSER, this value is deduced from threading template proteins from the PDB in combination with the sequence profiles derived from sequence databases. The reported B-factor profile in the figure below corresponds to the normalized B-factor of the target protein, defined by B=(B'-u)/s, where B' is the raw B-factor value, u and s are respectively the mean and standard deviation of the raw B-factors along the sequence. (Click here to read more about predicted normalized B-factor)

Top 10 threading templates used by I-TASSER

Rank

PDB
Hit

Iden1

Iden2

Cov

Norm.
Zscore

Download
Align.

                  20                  40                  60                  80                 100

                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCCCCCCCCHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHEEEEEHCCCCHHHHHHHHHHHHHHHHHHHCCCCCCCCCCC
MSRWKQGWTRGSLFAALNIAAVVAVLMLGAGVAVADPDAAPGDPGGPGAPGAQRDPSTRRQLTCWRRHPTRWRCRRHLTRWRRRHLTRSRRPRLTRWQCR

3gv2A3

0.28

0.24

0.86

0.90

MUSTER

--------TPQDLNTMLNTVGQAAMQMLKENEEAAEWDRLHPVHAGPIAPGQMREPSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKI--VRMYS----

4jhdC

0.17

0.14

0.81

0.87

dPPAS

----------------SLHSALMEAIHSSGGREKLRKVAEQTSEGRPKKPSYVEAESERSALLAAIRGHSGTLSLRKVSSLASEELQSFRNAALGAP---

4jhdC

0.22

0.17

0.79

0.69

wdPPAS

---------------SLHSALMEAIHSSG-GREKLRKVAEQTSEGRPKKP-SYVEAESERSLAAIRGHSGTLSLRK-VSSLASEELQSFRNAALGAP---

4hc7A

0.20

0.17

0.87

0.90

wMUSTER

MGRWRRD-GTGHYLC--NACGLYHKMNGQNRPLIKPKRRLSA----ARRAGTSCANCQTTTTTLWRRNANG--CNACGLYYKLHN---INRP-LTMKQTR

4v1an

0.25

0.17

0.69

0.60

wPPAS

VDRWNE---KRAMF------GVIGIL--G------NFEKHPKE--GPGWKG-QR--IRKKRM--VRMFIDDLHNLNKRISYLYKHFNRHGKYR-------

5ctiA

0.24

0.13

0.55

0.78

dPPAS2

-----------------------------SGPPPPGARGQAGVMGFPGPPGPPRAPTDQH---------IKQVCMRVIQEHFAEMAASLKRPD-------

5ctdC

0.23

0.15

0.64

0.80

PPAS

----GSG-PPGP----------------GPGPP---ARGQAGVMGFPGPPGPPGPP----------KEASEQRIRELCGGMISEQIAQL-RKPLAPGSI-

5fg3A4

0.14

0.97

0.75

Env-PPAS

TENIGKADTLGTLEALVEALRRRGVPVRLADIPVSRSDAVTRKIDPYLGVNVKVLPEAEEEASKIFRESMIYKLIEDYEEWVKKEKEAERLKALNSL---

4hc7A

0.25

0.22

0.89

0.86

MUSTER

MGRWRRD-GTGHYLC---NACGLYHKMNGQNRPLIKPKRRLSAARRAGTSCANCQTTT---TTLWRRNANGDPCNACGLYYKLHN---INRP-LTMKQTR

2ndjA

0.14

0.97

0.84

dPPAS

TTNGTETWY-ESLHAVLKALNATLHSNLLCRPGPGL--GPDNQTEERRASLPGRDDNSYMYILFVMFLFAVTVGSLILGYTRSRKVDKRSDPYHVYIKNR

(a)	Iden1 is the number of template residues identical to query divided by number of aligned residues.
(b)	Iden2 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.
(e)	Download Align. list the threading program used to identify the template provide the 3D structure of aligned regions of threading templates.

Top 5 final models predicted by I-TASSER

(For each target, I-TASSER simulations generate a large ensemble of structural conformations, called decoys. To select the final models, I-TASSER uses the SPICKER program to cluster all the decoys based on the pair-wise structure similarity, and reports up to five models which corresponds to the five largest structure clusters. The confidence of each model is quantitatively measured by C-score that is calculated based on the significance of threading template alignments and the convergence parameters of the structure assembly simulations. C-score is typically in the range of [-5, 2], where a C-score of higher value signifies a model with a high confidence and vice-versa. TM-score and RMSD are estimated based on C-score and protein length following the correlation observed between these qualities. Since the top 5 models are ranked by the cluster size, it is possible that the lower-rank models have a higher C-score in rare cases. Although the first model has a better quality in most cases, it is also possible that the lower-rank models have a better quality than the higher-rank models as seen in our benchmark tests. If the I-TASSER simulations converge, it is possible to have less than 5 clusters generated. This is usually an indication that the models have a good quality because of the converged simulations.)

More about C-score

Local structure accuracy of first model

Download Model 1

C-score=-3.87

Estimated TM-score = 0.30±0.10

Estimated RMSD = 12.8±4.2Å

Download Model 2

C-score=-4.07

Download Model 3

C-score=-4.37

Download Model 4

C-score=-4.32

Download Model 5

C-score=-5.00

Proteins structureally close to the target in PDB (as identified by TM-align

(After the structure assembly simulation, I-TASSER uses the TM-align structural alignment program to match the first I-TASSER model to all structures in the PDB library. This section reports the top 10 proteins from the PDB that have the closest structural similarity, i.e. the highest TM-score, to the predicted I-TASSER model. Due to the structural similarity, these proteins often have similar function to the target. However, users are encouraged to use the data in the next section 'Predicted function using COACH' to infer the function of the target protein, since COACH has been extensively trained to derive biological functions from multi-source of sequence and structure features which has on average a higher accuracy than the function annotations derived only from the global structure comparison.)

Top 10 Identified stuctural analogs in PDB

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov
1	5eufA	0.531	3.70	0.048	0.830
2	3amjB	0.528	3.66	0.072	0.810
3	3d3yA	0.527	3.96	0.070	0.860
4	4nnzA	0.526	3.68	0.082	0.840
5	4l3tA	0.523	3.70	0.060	0.830
6	3h1kB	0.521	3.77	0.059	0.840
7	3amiA	0.521	3.99	0.070	0.860
8	3hdiA2	0.519	3.86	0.061	0.810
9	1be3A	0.518	3.74	0.133	0.830
10	3gwbA	0.517	3.93	0.072	0.820

(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 function using COACH

(This section reports biological annotations of the target protein by COACH based on the I-TASSER structure prediction. COACH is a meta-server approach that combines multiple function annotation results from the COFACTOR, TM-SITE and S-SITE programs.)

Ligand binding sites

Rank	C-score	Cluster size	PDB Hit	Lig Name	Download Complex	Ligand Binding Site Residues
1	0.13	7	2b99A	RDL	Rep, Mult	28,29,85
2	0.08	4	4ev6E	MG	Rep, Mult	13,78
3	0.04	2	2qapA	PO4	Rep, Mult	76,77,80
4	0.04	2	1rrvA	BGC	Rep, Mult	11,12
5	0.02	1	5e3kB	CO3	Rep, Mult	84,88
6	0.02	1	3scxA	CA	Rep, Mult	71,75
7	0.02	1	1vf5Q	PL9	Rep, Mult	14,18,28
8	0.02	1	4u5tA	3CG	Rep, Mult	83,90
9	0.02	1	4wymD	III	Rep, Mult	86,95
10	0.02	1	3j0oK	NUC	Rep, Mult	90,91,94
11	0.02	1	1dxoB	DQN	Rep, Mult	29,68
12	0.02	1	3e4aA	III	Rep, Mult	4,6,13,18,19
13	0.02	1	1cijA	BR	Rep, Mult	26,28,48,59
14	0.02	1	2bo6B	MN	Rep, Mult	36,38
15	0.02	1	1iw7F	MG	Rep, Mult	88,90

	Download the all possible binding ligands and detailed prediction summary.
	Download the templates clustering results.
(a)	C-score is the confidence score of the prediction. C-score ranges [0-1], where a higher score indicates a more reliable prediction.
(b)	Cluster size is the total number of templates in a cluster.
(c)	Lig Name is name of possible binding ligand. Click the name to view its information in the BioLiP database.
(d)	Rep is a single complex structure with the most representative ligand in the cluster, i.e., the one listed in the Lig Name column. Mult is the complex structures with all potential binding ligands in the cluster.

Enzyme Commission (EC) numbers and active sites

Rank	Cscore^EC	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov	EC Number	Active Site Residues
1	0.060	3n7uA	0.472	4.35	0.063	0.830	1.2.1.2	17,33,68
2	0.060	1hr9F	0.506	3.78	0.057	0.840	3.4.24.64	32
3	0.060	2zxlA	0.483	4.19	0.057	0.810	1.3.1.80	NA
4	0.060	3ce6A	0.487	3.93	0.031	0.810	3.3.1.1	NA
5	0.060	2zofA	0.494	4.40	0.080	0.840	3.4.13.18	NA
6	0.060	2nadA	0.476	4.54	0.082	0.850	1.2.1.2	NA
7	0.060	1hr6D	0.508	3.70	0.046	0.830	3.4.24.64	NA
8	0.060	3mebA	0.495	3.90	0.022	0.810	2.6.1.1	35
9	0.060	1sqbB	0.518	4.06	0.080	0.870	1.10.2.2	NA
10	0.060	1ybeA	0.478	3.77	0.050	0.740	2.4.2.11	NA
11	0.060	1l9xB	0.475	4.34	0.043	0.900	3.4.19.9	2
12	0.060	2ajqA	0.483	3.83	0.049	0.760	2.7.7.7	NA
13	0.060	3nztA	0.489	4.18	0.070	0.770	6.3.2.2	35
14	0.060	1q2lA	0.492	3.99	0.025	0.810	3.4.24.55	NA
15	0.060	1umfC	0.479	4.19	0.091	0.770	4.2.3.5	88
16	0.060	3gvpA	0.478	4.16	0.073	0.810	3.3.1.1	NA
17	0.060	1vjvA	0.476	4.28	0.090	0.880	3.1.2.15	19,36
18	0.060	2q2rA	0.469	3.97	0.045	0.790	2.7.1.2	NA
19	0.060	1be3A	0.518	3.74	0.133	0.830	1.10.2.2	NA

(a)	Cscore^EC is the confidence score for the 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.

Gene Ontology (GO) terms

Rank	Cscore^GO	TM-score	RMSD^a	IDEN^a	Cov	PDB Hit	Associated GO Terms
Homologous GO templates in PDB
0	0.26	0.518	3.74	0.13	0.83	1be3A	GO:0003824 GO:0004222 GO:0005739 GO:0005743 GO:0005750 GO:0006122 GO:0008270 GO:0009060 GO:0016020 GO:0016485 GO:0046872 GO:0055114 GO:0070469
1	0.11	0.472	3.75	0.06	0.76	3hdiA	GO:0003824 GO:0004222 GO:0006508 GO:0008233 GO:0046872
2	0.07	0.514	3.98	0.04	0.83	4iofB	GO:0000166 GO:0001540 GO:0001618 GO:0001948 GO:0003824 GO:0004222 GO:0005102 GO:0005524 GO:0005576 GO:0005615 GO:0005634 GO:0005654 GO:0005737 GO:0005739 GO:0005777 GO:0005782 GO:0005829 GO:0005886 GO:0006508 GO:0008152 GO:0008233 GO:0008237 GO:0008270 GO:0008286 GO:0008340 GO:0009986 GO:0010815 GO:0010992 GO:0016020 GO:0016032 GO:0016485 GO:0016787 GO:0016887 GO:0017046 GO:0031597 GO:0031626 GO:0032461 GO:0042277 GO:0042447 GO:0042803 GO:0043130 GO:0043559 GO:0044257 GO:0045861 GO:0046718 GO:0046872 GO:0050435 GO:0051260 GO:0051289 GO:0051291 GO:0051603 GO:1901142 GO:1901143
3	0.07	0.507	3.99	0.02	0.82	4q5zF	GO:0000166 GO:0001540 GO:0001618 GO:0001948 GO:0003824 GO:0004222 GO:0005102 GO:0005524 GO:0005576 GO:0005615 GO:0005634 GO:0005654 GO:0005737 GO:0005739 GO:0005777 GO:0005782 GO:0005829 GO:0005886 GO:0006508 GO:0008152 GO:0008233 GO:0008237 GO:0008270 GO:0008286 GO:0008340 GO:0009986 GO:0010815 GO:0010992 GO:0016020 GO:0016032 GO:0016485 GO:0016787 GO:0016887 GO:0017046 GO:0031597 GO:0031626 GO:0032461 GO:0042277 GO:0042447 GO:0042803 GO:0043130 GO:0043559 GO:0044257 GO:0045861 GO:0046718 GO:0046872 GO:0050435 GO:0051260 GO:0051289 GO:0051291 GO:0051603 GO:1901142 GO:1901143
4	0.07	0.508	4.02	0.04	0.83	2g49A	GO:0000166 GO:0001540 GO:0001618 GO:0001948 GO:0003824 GO:0004222 GO:0005102 GO:0005524 GO:0005576 GO:0005615 GO:0005634 GO:0005654 GO:0005737 GO:0005739 GO:0005777 GO:0005782 GO:0005829 GO:0005886 GO:0006508 GO:0008152 GO:0008233 GO:0008237 GO:0008270 GO:0008286 GO:0008340 GO:0009986 GO:0010815 GO:0010992 GO:0016020 GO:0016032 GO:0016485 GO:0016787 GO:0016887 GO:0017046 GO:0031597 GO:0031626 GO:0032461 GO:0042277 GO:0042447 GO:0042803 GO:0043130 GO:0043559 GO:0044257 GO:0045861 GO:0046718 GO:0046872 GO:0050435 GO:0051260 GO:0051289 GO:0051291 GO:0051603 GO:1901142 GO:1901143
5	0.07	0.508	3.70	0.05	0.83	1hr6D	GO:0003824 GO:0004222 GO:0005739 GO:0005750 GO:0005759 GO:0006122 GO:0006508 GO:0006626 GO:0006627 GO:0008233 GO:0008237 GO:0008270 GO:0009060 GO:0016787 GO:0017087 GO:0046872
6	0.07	0.526	3.68	0.08	0.84	4nnzA	GO:0003824 GO:0006508 GO:0008233 GO:0046872
7	0.07	0.488	4.10	0.02	0.80	3go9A	GO:0003824 GO:0004222 GO:0006508 GO:0008233 GO:0008270 GO:0016485 GO:0046872
8	0.07	0.521	3.99	0.07	0.86	3amiA	GO:0003824 GO:0046872
9	0.07	0.491	4.02	0.03	0.85	1hr6A	GO:0003824 GO:0004222 GO:0005739 GO:0005743 GO:0005759 GO:0006508 GO:0006626 GO:0006627 GO:0008233 GO:0008237 GO:0008270 GO:0016787 GO:0017087 GO:0046872
10	0.07	0.529	3.91	0.07	0.86	3d3yA	GO:0003824 GO:0046872
11	0.07	0.536	3.68	0.05	0.82	3gwbA	GO:0003824 GO:0004222 GO:0016485 GO:0016787 GO:0046872
12	0.07	0.501	3.77	0.06	0.83	3l70A	GO:0003824 GO:0005739 GO:0005743 GO:0006122 GO:0008121 GO:0031625 GO:0043209 GO:0046872 GO:1902600
13	0.07	0.469	4.04	0.06	0.84	5eufB	GO:0003824 GO:0004222 GO:0006508 GO:0008233 GO:0016787 GO:0046872
14	0.07	0.528	3.66	0.07	0.81	3amjB	GO:0003824 GO:0046872
15	0.06	0.400	4.76	0.08	0.80	2avdA	GO:0005739 GO:0008168 GO:0008171 GO:0016020 GO:0016021 GO:0016740 GO:0032259
16	0.06	0.455	3.97	0.17	0.82	4xeaA	GO:0003824 GO:0046872
17	0.06	0.322	4.89	0.05	0.60	1djoA	GO:0004067 GO:0006520 GO:0006528 GO:0016787 GO:0042597 GO:0050417
18	0.06	0.371	3.81	0.05	0.58	5e84A	GO:0000166 GO:0001948 GO:0005509 GO:0005524 GO:0005634 GO:0005737 GO:0005739 GO:0005783 GO:0005788 GO:0005789 GO:0005790 GO:0005793 GO:0005886 GO:0005913 GO:0005925 GO:0006983 GO:0006987 GO:0008180 GO:0009986 GO:0016020 GO:0016887 GO:0019899 GO:0019904 GO:0021589 GO:0021680 GO:0021762 GO:0030176 GO:0030335 GO:0030433 GO:0030496 GO:0030512 GO:0030968 GO:0031012 GO:0031398 GO:0031625 GO:0034663 GO:0034975 GO:0034976 GO:0035437 GO:0036498 GO:0036499 GO:0036500 GO:0042149 GO:0042470 GO:0043022 GO:0043066 GO:0043209 GO:0051082 GO:0051087 GO:0051603 GO:0051787 GO:0060904 GO:0070062 GO:0071236 GO:0071287 GO:0071353 GO:0090074 GO:0098609 GO:0098641 GO:1901998 GO:1903891 GO:1903894 GO:1903897 GO:1990440

Consensus prediction of GO terms

Molecular Function	GO:0004222	GO:0008270	GO:0046983	GO:0042165	GO:0004872	GO:0042802	GO:0017046	GO:0017111	GO:0032550	GO:0032559	GO:0035639	GO:0032182
GO-Score	0.46	0.39	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37
Biological Processes	GO:0042775	GO:0016485	GO:0019058	GO:0051262	GO:0030260	GO:0007169	GO:0051260	GO:0044257	GO:0042445	GO:0030162	GO:0032869	GO:0031334	GO:0043171	GO:0032459	GO:0019725	GO:0032269	GO:0010259
GO-Score	0.51	0.39	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37	0.37
Cellular Component	GO:0005746	GO:0098800	GO:0045275	GO:0031907	GO:0044421	GO:0044445	GO:0031981	GO:0000502	GO:0071944	GO:0044439
GO-Score	0.51	0.51	0.51	0.37	0.37	0.37	0.37	0.37	0.37	0.37

(a)	Cscore^GO is a combined measure for evaluating global and local similarity between query and template protein. It's range is [0-1] and higher values indicate more confident predictions.
(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.
(f)	The second table shows a consensus GO terms amongst the top scoring templates. The GO-Score associated with each prediction is defined as the average weight of the GO term, where the weights are assigned based on Cscore^GO of the template.

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

Please cite the following articles when you use the I-TASSER server:
1.	J Yang, R Yan, A Roy, D Xu, J Poisson, Y Zhang. The I-TASSER Suite: Protein structure and function prediction. Nature Methods, 12: 7-8, 2015.
2.	J Yang, Y Zhang. I-TASSER server: new development for protein structure and function predictions, Nucleic Acids Research, 43: W174-W181, 2015.
3.	A Roy, A Kucukural, Y Zhang. I-TASSER: a unified platform for automated protein structure and function prediction. Nature Protocols, 5: 725-738, 2010.
4.	Y Zhang. I-TASSER server for protein 3D structure prediction. BMC Bioinformatics, 9: 40, 2008.

I-TASSER results for job id Rv0192A

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]