PDB-1uz6: anti-Lewis X Fab fragment uncomplexed

ID or keywords:

Entry

Database: PDB / ID: 1uz6

Title

anti-Lewis X Fab fragment uncomplexed

Components

IGG FAB (IGG3, KAPPA) HEAVY CHAIN 291-2G3-A
IGG FAB (IGG3, KAPPA) LIGHT CHAIN 291-2G3-A

Keywords

IMMUNE SYSTEM / ANTIBODY-COMPLEX / ANTIBODY / ANTI-CARBOHYDRATE

Function / homology

Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta

Function and homology information

Biological species

MUS MUSCULUS (house mouse)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.05 Å

Authors

Van Roon, A.M.M. / Pannu, N.S. / De Vrind, J.P.M. / Hokke, C.H. / Deelder, A.M. / Van Der marel, G.A. / Van Boom, J.H. / Abrahams, J.P.

Citation

Journal: Structure / Year: 2004
Title: Structure of an Anti-Lewis X Fab Fragment in Complex with its Lewis X Antigen
Authors: Van Roon, A.M.M. / Pannu, N.S. / De Vrind, J.P.M. / Van Der Marel, G.A. / Van Boom, J.H. / Hokke, C.H. / Deelder, A.M. / Abrahams, J.P.

History

Deposition	Mar 5, 2004	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 29, 2004	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Dec 13, 2023	Group: Data collection / Database references ...Data collection / Database references / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf

Remark 700

SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ...

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	1uz6.cif.gz	337.2 KB	Display	PDBx/mmCIF format
PDB format	pdb1uz6.ent.gz	276.2 KB	Display	PDB format
PDBx/mmJSON format	1uz6.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	1uz6_validation.pdf.gz	494.1 KB	Display	wwPDB validaton report
Full document	1uz6_full_validation.pdf.gz	507.2 KB	Display
Data in XML	1uz6_validation.xml.gz	58.4 KB	Display
Data in CIF	1uz6_validation.cif.gz	83.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uz/1uz6 ftp://data.pdbj.org/pub/pdb/validation_reports/uz/1uz6	HTTPS FTP

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Related structure data

Related structure data	1uz8C 1clzS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	2p7t-2 6be3-d 6tcn-1 6tcp-2 5t6p-2 2uyl-4 6sf6-2 4s1d-2 5dmg-2 5dsc-2 7jwp-2 3pho-d 3i75-d 5mv3-3 5dyo-1 2gfb-6 4dvb-2 5i15-d 5mub-2 1rz8-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

Related structure data

1uz8C

1clzS

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1)

Deposited unit

E: IGG FAB (IGG3, KAPPA) LIGHT CHAIN 291-2G3-A

F: IGG FAB (IGG3, KAPPA) HEAVY CHAIN 291-2G3-A

H: IGG FAB (IGG3, KAPPA) HEAVY CHAIN 291-2G3-A

L: IGG FAB (IGG3, KAPPA) LIGHT CHAIN 291-2G3-A

M: IGG FAB (IGG3, KAPPA) LIGHT CHAIN 291-2G3-A

P: IGG FAB (IGG3, KAPPA) HEAVY CHAIN 291-2G3-A

V: IGG FAB (IGG3, KAPPA) LIGHT CHAIN 291-2G3-A

W: IGG FAB (IGG3, KAPPA) HEAVY CHAIN 291-2G3-A

hetero molecules

190 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

E: IGG FAB (IGG3, KAPPA) LIGHT CHAIN 291-2G3-A

F: IGG FAB (IGG3, KAPPA) HEAVY CHAIN 291-2G3-A

hetero molecules

defined by author&software
47.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

H: IGG FAB (IGG3, KAPPA) HEAVY CHAIN 291-2G3-A

L: IGG FAB (IGG3, KAPPA) LIGHT CHAIN 291-2G3-A

hetero molecules

defined by author&software
47.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

V: IGG FAB (IGG3, KAPPA) LIGHT CHAIN 291-2G3-A

W: IGG FAB (IGG3, KAPPA) HEAVY CHAIN 291-2G3-A

hetero molecules

defined by author&software
47.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

M: IGG FAB (IGG3, KAPPA) LIGHT CHAIN 291-2G3-A

P: IGG FAB (IGG3, KAPPA) HEAVY CHAIN 291-2G3-A

hetero molecules

defined by author&software
47.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	67.405, 71.559, 104.790
Angle α, β, γ (deg.)	86.48, 71.32, 83.26
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	L
2	1	E
3	1	M
4	1	V
1	2	H
2	2	F
3	2	P
4	2	W

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	1	1	4	L	1 - 212
2	1	1	4	E	1 - 212
3	1	1	4	M	1 - 212
4	1	1	4	V	1 - 212
1	1	2	4	H	1 - 212
2	1	2	4	F	1 - 212
3	1	2	4	P	1 - 212
4	1	2	4	W	1 - 212

NCS ensembles :

ID
1
2

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.99998, 0.00184, -0.00656), (-0.00196, -0.99981, 0.01924), (-0.00653, 0.01925, 0.99979)	-6.36286, -32.86671, -0.26827
2	given	(-0.9995, -0.03111, 0.00603), (-0.0314, 0.99798, -0.05519), (-0.0043, -0.05535, -0.99846)	-41.30436, -2.15271, -50.02249
3	given	(0.99997, 0.00787, -0.0016), (0.00787, -0.99996, 0.00384), (-0.00156, -0.00385, -0.99999)	-32.5108, -34.16613, -50.28043

#1: Antibody	IGG FAB (IGG3, KAPPA) LIGHT CHAIN 291-2G3-A Mass: 24093.730 Da / Num. of mol.: 4 / Fragment: FAB FRAGMENT LIGHT CHAIN, RESIDUES 1-212 / Source method: isolated from a natural source / Source: (natural) MUS MUSCULUS (house mouse) / Cell line: MURINE HYBRIDOMA
#2: Antibody	IGG FAB (IGG3, KAPPA) HEAVY CHAIN 291-2G3-A Mass: 23427.355 Da / Num. of mol.: 4 / Fragment: FAB FRAGMENT HEAVY CHAIN, RESIDUES 1-213 / Source method: isolated from a natural source / Source: (natural) MUS MUSCULUS (house mouse) / Cell line: MURINE HYBRIDOMA
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: SO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 345 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.5 Å³/Da / Density % sol: 49.9 %
Crystal grow	pH: 8 Details: 26 % PEG 3350, 0.17 M AMMONIUM SULFATE, 15 % GLYCEROL, pH 8.00

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 1.03
Detector	Type: ADSC CCD / Detector: CCD / Date: Jul 25, 2002 / Details: MIRRORS
Radiation	Monochromator: SI 220 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.03 Å / Relative weight: 1
Reflection	Resolution: 2.05→45.175 Å / Num. obs: 102864 / % possible obs: 88.1 % / Observed criterion σ(I): 2 / Redundancy: 2.5 % / R_merge(I) obs: 0.046 / Net I/σ(I): 19.7
Reflection shell	Resolution: 2.05→2.12 Å / Redundancy: 2 % / R_merge(I) obs: 0.329 / Mean I/σ(I) obs: 2.1 / % possible all: 38.9

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0000	refinement
HKL-2000		data reduction
SCALEPACK		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1CLZ

1clz

Resolution: 2.05→45.18 Å / Cor.coef. F_o:F_c: 0.96 / Cor.coef. F_o:F_c free: 0.937 / SU B: 14.48 / SU ML: 0.184 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.226 / ESU R Free: 0.188 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.244	5088	4.9 %	RANDOM
R_work	0.198	-	-	-
obs	-	97776	100 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL PLUS MASK

Displacement parameters

B_iso mean: 47.66 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-2.35 Å²	-0.53 Å²	1.09 Å²
2-	-	4.55 Å²	-0.53 Å²
3-	-	-	-2.7 Å²

Refinement step

Cycle: LAST / Resolution: 2.05→45.18 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12960	0	20	345	13325

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.022	13308
X-RAY DIFFRACTION	r_bond_other_d	0.003	0.02	11663
X-RAY DIFFRACTION	r_angle_refined_deg	1.144	1.944	18125
X-RAY DIFFRACTION	r_angle_other_deg	0.761	3	27279
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.905	5	1668
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.037	24.046	524
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.675	15	2137
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.476	15	62
X-RAY DIFFRACTION	r_chiral_restr	0.082	0.2	2033
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	14714
X-RAY DIFFRACTION	r_gen_planes_other	0.003	0.02	2660
X-RAY DIFFRACTION	r_nbd_refined	0.178	0.3	1956
X-RAY DIFFRACTION	r_nbd_other	0.169	0.3	11182
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other	0.085	0.5	7947
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.175	0.5	863
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.038	0.5	1
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.209	0.3	29
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.136	0.3	107
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.168	0.5	51
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.575	2	10662
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.009	3	13583
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.259	2	5959
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	1.779	3	4542
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.05→2.1 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.307	194
R_work	0.269	3900

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	9.7363	5.3928	-1.2764	5.6521	0.3042	5.1429	0.1832	0.7842	-0.9967	-0.1592	-0.0111	-0.5233	0.4648	0.9094	-0.1722	-0.12	0.0602	-0.0446	-0.1209	-0.0112	-0.0933	5.5728	-5.2751	-15.1486
2	3.1167	-2.1047	0.4485	5.0163	-0.7979	9.1462	-0.1674	1.0706	-0.3782	-0.5293	0.1566	0.2671	0.3361	-0.0784	0.0108	-0.0396	-0.103	-0.0765	0.1216	-0.0663	-0.2649	-9.9598	-6.1953	-24.8567
3	1.375	-1.6627	-2.9982	5.2617	0.7765	9.035	-0.1124	0.2905	0.188	0.2292	0.0488	-0.1545	-0.5756	0.4682	0.0636	-0.0333	-0.0572	-0.0946	-0.1423	-0.0032	-0.1552	-2.6554	3.8036	-10.8308
4	10.7396	0.6184	3.5261	29.8662	20.9132	26.0157	0.0074	1.2402	0.523	0.1009	0.4004	-0.4311	-0.7287	-0.0873	-0.4077	0.0616	0.0283	-0.0879	0.0204	0.1964	-0.2152	-5.9627	6.1039	-22.0782
5	4.513	0.0974	0.9304	1.756	0.3982	8.0957	-0.1	0.8168	0.2339	-0.2161	-0.0241	-0.2296	-0.3177	0.7438	0.1241	-0.0873	-0.0528	-0.0152	-0.049	0.0595	-0.1811	4.0041	2.8715	-17.754
6	12.8501	1.0533	-8.8332	11.0611	-9.2349	12.672	-0.2817	1.5747	-0.1393	-0.4228	0.5319	0.6078	0.5859	-0.8205	-0.2502	0.0271	-0.0843	-0.1825	0.1591	-0.0269	-0.1619	-13.953	-6.8727	-16.6857
7	2.2872	0.104	0.3648	0.9378	-0.6755	2.0244	-0.0327	0.0307	-0.2444	-0.0092	-0.1323	-0.3706	-0.2267	0.6513	0.1651	-0.1813	-0.0574	-0.069	-0.1039	0.0648	0.0452	17.7406	-2.4105	12.8526
8	8.7927	8.7001	-2.8285	9.9065	-0.8015	5.2142	0.4494	0.4312	0.5534	-0.4929	0.0157	0.3244	-0.6616	-0.6761	-0.4652	-0.0205	0.0953	0.0733	-0.238	0.0994	-0.0285	-11.711	-28.0885	-15.705
9	6.1071	-3.1752	-4.0867	5.3608	2.9128	7.6881	0.1949	0.6722	0.2316	-0.4146	0.074	-0.2359	-0.6837	0.5281	-0.2689	0.0591	-0.081	0.1939	-0.0717	0.0278	-0.1513	3.7705	-27.6659	-25.3406
10	3.0453	-0.8868	0.2906	7.7892	0.4484	7.2027	0.0399	-0.0648	-0.3698	0.234	-0.0486	0.2197	0.4796	0.0269	0.0087	0.0012	-0.0262	0.114	-0.1713	0.0342	-0.0927	-3.5647	-37.0722	-10.9264
11	14.2723	-7.0999	3.026	17.5724	-14.1816	12.0862	-0.0703	1.0874	-0.266	0.3146	0.9886	0.207	-0.1343	-0.2122	-0.9183	0.192	0.0469	0.0761	-0.1522	-0.0424	-0.0883	-0.3053	-39.9154	-21.9994
12	3.6836	0.7749	-2.4357	2.1502	-0.0478	5.8344	-0.0394	0.8615	-0.168	-0.4601	0.1546	0.2868	0.331	-0.5787	-0.1152	0.0408	-0.0213	0.0252	-0.0873	0.0039	-0.0747	-10.2058	-36.4249	-17.8857
13	3.6061	6.5302	6.1585	11.8255	11.1523	10.5174	0.0882	0.831	0.2212	-0.4945	0.5998	-0.6657	-0.1917	1.2604	-0.688	0.1471	-0.0614	0.2611	0.1635	-0.0634	-0.0427	7.8681	-26.6058	-17.2992
14	1.2447	0.4141	0.0111	1.5873	0.9241	3.7889	-0.0373	-0.0183	0.2181	-0.0335	-0.2976	0.3892	0.165	-0.851	0.3349	-0.2124	-0.0233	0.0421	-0.0455	-0.0799	0.1167	-24.2108	-30.1854	12.3981
15	9.6974	-8.647	1.1432	8.3473	-1.7372	3.0797	0.1232	-0.4806	-1.1225	0.0374	0.1878	0.6432	0.312	-0.4	-0.311	-0.1142	-0.0447	-0.1099	-0.0967	-0.0307	-0.0401	-46.5775	-6.3955	-34.3822
16	5.6512	2.9203	3.6814	7.7018	0.4558	9.0308	-0.1062	-0.3305	-0.3523	0.123	0.274	-0.107	-0.0032	0.1613	-0.1678	-0.187	0.0356	-0.1008	0.0587	-0.0235	-0.2456	-31.1804	-6.2704	-24.6579
17	6.5685	-0.8023	-0.2921	4.028	0.6809	10.465	0.1625	0.5388	0.2565	-0.2736	-0.2196	0.1704	-0.4763	0.2176	0.0571	0.029	0.0229	-0.1294	-0.1029	-0.0019	-0.1528	-38.6381	2.647	-39.2886
18	7.5264	-7.806	7.7483	25.1461	-14.1448	10.9378	-0.4531	-0.8553	0.96	0.1636	0.8289	0.2881	-0.3572	0.5427	-0.3758	0.073	-0.0513	-0.1095	0.0196	-0.0641	-0.1723	-35.4618	5.8245	-28.2694
19	6.4247	-1.1689	2.6456	2.05	-1.1646	4.6762	0.1495	-0.5189	0.1032	0.2246	-0.051	0.3141	-0.3512	-0.2678	-0.0984	-0.0741	0.0083	-0.0448	-0.0316	-0.0626	-0.1935	-45.2966	1.9802	-32.477
20	4.5204	-4.8442	-6.2411	5.2073	6.6073	9.0279	0.1536	-0.43	-0.1121	-0.1593	-0.0307	-0.2368	-0.1806	1.0132	-0.1229	-0.0476	-0.0103	-0.1714	0.1362	-0.045	-0.1373	-27.0864	-7.4552	-32.6664
21	0.819	0.063	0.5409	1.3265	0.1789	2.0082	-0.0572	-0.1961	-0.0158	0.038	-0.0003	0.3271	-0.0874	-0.2494	0.0576	-0.2195	0.0726	-0.0502	-0.0275	-0.052	0.0191	-58.8233	-6.1044	-62.793
22	19.7529	-14.7447	-3.6752	14.3996	2.9996	3.1196	0.3121	-0.9139	1.0958	-0.0195	0.1703	-0.7567	-0.0504	0.6253	-0.4825	-0.0725	-0.0306	0.0169	0.0138	-0.0592	-0.086	-27.0666	-29.1417	-35.3257
23	4.0144	2.3385	-5.4493	8.4031	-3.0308	11.5087	-0.0299	-0.3944	0.2276	0.4671	0.0853	0.2324	-0.0868	-0.2466	-0.0554	-0.094	-0.0064	0.0797	0.0313	-0.0707	-0.1955	-42.4155	-27.9361	-25.3799
24	10.8274	-0.3128	-2.5613	2.9492	0.3425	7.6572	0.0605	0.0011	-0.5591	-0.1675	-0.1425	-0.1703	0.9423	0.227	0.082	0.0961	0.0466	0.1454	-0.137	-0.0091	-0.088	-35.3421	-38.3891	-39.2719
25	8.8239	-17.2942	-10.0345	37.7486	15.4583	16.008	-0.5837	-0.6028	-0.936	-0.0989	0.6553	0.0044	0.0531	0.7654	-0.0716	0.2311	-0.0194	0.1446	0.1236	0.062	-0.031	-38.5124	-40.3991	-27.9242
26	4.9595	-2.0708	-1.1127	2.8105	0.9415	7.1636	-0.1815	-0.6802	-0.1796	0.4044	0.1847	-0.3163	0.6799	0.6323	-0.0032	0.0197	0.0505	0.0453	0.0635	0.0338	-0.1029	-28.6327	-37.3064	-32.5431
27	2.575	-3.1767	3.6303	4.0187	-3.1931	21.6644	-0.1669	-0.5808	0.0277	0.1959	0.008	0.3693	-0.0999	-1.0921	0.1589	0.0125	-0.0615	0.1783	0.038	-0.0828	-0.0329	-46.4902	-27.3352	-33.4743
28	1.5004	0.0791	-0.4942	1.1547	-0.2449	1.823	0.0081	-0.1727	0.1921	0.0683	0.0582	-0.3228	0.137	0.4264	-0.0663	-0.2002	0.0694	0.0655	-0.0739	0.0144	0.122	-14.7285	-31.4146	-63.1712
29	2.7327	-0.6582	-0.232	5.1634	-4.6042	7.1999	-0.177	0.0113	0.1811	0.3418	0.2228	-0.2914	-0.5621	-0.5028	-0.0458	-0.0074	0.0516	-0.0916	-0.239	-0.0613	-0.1152	-16.8011	2.8992	5.088
30	5.5278	2.1796	1.2844	19.0896	5.2529	11.2584	-0.2065	0.4757	0.6889	-0.4643	0.2063	0.5773	-0.8797	-0.8001	0.0002	-0.0413	0.0946	-0.1306	-0.149	0.1063	-0.2049	-21.6681	9.1215	-8.8064
31	9.3418	-2.3261	-0.5465	3.5321	-2.2392	10.7503	0.0147	0.1374	-0.5211	-0.1414	-0.2427	-0.2217	0.5292	0.1349	0.2281	-0.0469	-0.0436	-0.1111	-0.2697	-0.02	-0.1984	-10.7431	-5.8635	-3.2962
32	5.6727	-1.836	-0.2453	7.3009	0.1422	5.8424	-0.1374	0.3904	-0.3787	-0.0005	0.0654	0.05	0.2945	-1.2988	0.072	-0.1105	-0.1189	-0.1715	-0.0367	-0.0149	-0.2351	-24.2436	-5.3935	-7.5001
33	2.9325	1.1563	0.2523	2.2996	-2.8523	6.354	0.0854	0.3588	-0.1451	-0.2017	-0.004	0.1652	-0.019	-0.5813	-0.0814	-0.0934	0.0209	-0.1178	-0.1827	-0.0325	-0.2031	-19.6409	-1.8867	0.8642
34	13.8358	-1.0762	-1.3374	2.6399	-0.6116	19.2824	0.5494	1.1992	0.4067	-0.0188	-0.8305	-0.1567	-0.7441	0.1782	0.2811	-0.0072	0.0561	-0.1291	-0.1489	0.1321	-0.1998	-12.9274	7.6434	-12.0104
35	2.6656	1.119	-0.4946	1.1852	-0.5327	1.9975	0.0595	-0.0645	0.1355	-0.0233	-0.0836	-0.121	-0.3339	0.1289	0.0241	0.0529	-0.0147	-0.0648	-0.1921	0.0064	0.0284	4.0475	5.8031	15.3915
36	2.2225	-0.294	0.3365	0.1729	0.8416	5.9119	-0.1516	-0.0005	-0.1592	0.5341	0.4311	0.3124	0.847	0.7708	-0.2795	0.1072	0.0112	0.1659	-0.0983	0.035	0.0022	10.5407	-35.5715	4.9664
37	4.579	2.9766	-3.8636	5.7994	0.7719	6.0495	-0.2108	0.4706	-0.8411	-0.534	0.3545	-0.5042	0.7797	0.9286	-0.1437	0.1243	0.0852	0.1475	0.059	-0.1134	-0.0164	15.5312	-42.1688	-8.6987
38	17.7494	-4.659	2.0752	8.3414	3.4313	8.4784	-0.0398	0.5596	0.0347	-0.2579	-0.1654	0.3237	-0.565	-0.2071	0.2052	0.0171	-0.044	0.1707	-0.2358	0.0556	-0.16	4.4631	-27.1012	-3.7266
39	4.6667	0.5132	0.7231	3.3589	-4.5355	6.5614	0.2123	0.6694	0.3088	-0.1492	-0.1122	-0.1875	-0.6051	1.3572	-0.1	0.0293	-0.2032	0.2629	0.1248	-0.0638	-0.1578	17.8012	-27.4565	-7.9857
40	3.2682	1.7809	-0.3083	3.0261	3.1097	7.0424	0.1857	0.254	0.0303	-0.1664	0.1215	-0.2205	0.0599	0.6868	-0.3071	-0.0457	-0.0522	0.1582	-0.064	0.0037	-0.1225	13.3852	-30.7484	0.7006
41	7.048	-1.2839	-1.4848	15.7756	6.8536	19.8356	0.5793	0.8909	-0.5717	-0.4848	-0.6226	-0.5637	0.3512	-0.7175	0.0432	-0.0038	0.0651	0.0759	-0.0533	-0.1023	-0.0471	6.8998	-40.9211	-12.0276
42	2.644	1.0963	0.766	1.6954	1.3415	2.6195	0.1032	-0.0108	-0.1459	0.0306	-0.0913	0.0569	0.3931	-0.1581	-0.0119	0.0322	-0.0189	0.0631	-0.2229	0.0701	0.0431	-10.3083	-38.2001	15.1713
43	2.8282	0.3445	-1.9913	0.1276	0.245	4.1781	0.222	-0.1314	0.1429	-0.2575	-0.1213	-0.0223	-0.3136	0.3641	-0.1007	0.1036	0.0363	-0.2037	0.0609	0.0287	-0.1517	-24.5034	1.0003	-55.0675
44	8.489	1.6415	3.0722	15.1737	2.671	12.9567	0.0727	-0.6359	0.8209	0.0247	-0.1407	-0.3994	-1.0027	1.4343	0.068	0.0208	-0.1416	-0.1329	0.1684	-0.0871	-0.1638	-19.5522	7.7536	-41.4239
45	6.0033	0.9608	1.4751	6.5472	3.3682	6.1294	-0.0557	-0.0128	-0.4222	0.1441	0.161	0.2121	1.0916	0.1396	-0.1052	0.159	0.0837	-0.1685	0.0389	-0.0084	-0.2487	-30.7159	-7.3232	-46.2594
46	6.5424	1.0786	1.6912	6.4252	3.1921	1.7957	0.0349	-0.3259	-0.0817	-0.1024	-0.0052	-0.5102	0.7021	1.4055	-0.0297	0.2472	0.1384	-0.2165	0.2508	0.0181	-0.2505	-17.489	-7.0185	-41.9263
47	2.8697	-0.9092	-0.1037	3.7887	2.8907	6.723	0.1143	-0.3044	-0.1483	0.1578	-0.0376	-0.0517	0.2377	0.8684	-0.0767	0.0476	0.1414	-0.1776	0.1096	0.0525	-0.2516	-21.7296	-3.8476	-50.6382
48	11.1377	3.3418	0.0072	4.3981	0.2371	15.2766	0.6498	0.0001	0.5632	0.3352	-0.524	-0.5967	-0.7701	0.287	-0.1258	0.0731	-0.0773	-0.1274	-0.0009	-0.0949	-0.1345	-28.3375	6.7177	-38.2746
49	3.623	-1.4699	-1.151	1.4056	0.5707	1.9431	0.0838	-0.1983	0.2297	0.1602	0.0056	0.0803	-0.1753	-0.1398	-0.0894	0.0394	0.0352	-0.0553	-0.059	-0.0145	0.0357	-45.7728	3.0999	-66.0042
50	1.8429	0.3401	0.4407	4.8892	-3.6759	6.8565	0.0137	0.002	-0.1473	-0.0574	0.0441	-0.0228	0.4564	-0.1748	-0.0578	0.0031	-0.0327	0.1894	-0.1679	-0.0467	-0.042	-49.5649	-37.3588	-55.1133
51	7.8438	-3.3185	0.3214	6.0293	0.1372	10.8956	-0.0584	-0.7505	-0.8861	0.6371	0.1906	0.6397	0.7105	-0.9809	-0.1323	0.1183	-0.1233	0.2149	-0.0853	0.1062	-0.1076	-54.5998	-43.0706	-41.1497
52	11.9456	2.7153	1.5846	4.9697	-0.7247	8.2097	-0.3069	0.2243	0.7359	0.6248	0.2281	-0.1924	-0.6156	0.1925	0.0788	0.0932	-0.0299	0.1289	-0.1683	-0.0366	-0.1379	-43.0676	-28.7066	-46.9524
53	6.8651	3.2373	3.1109	11.016	0.9242	2.9199	-0.239	-0.8375	0.3235	-0.5373	0.0423	0.1952	-0.4887	-0.9928	0.1967	0.2134	0.1375	0.3122	-0.1065	-0.0393	-0.1336	-56.341	-28.3949	-42.6092
54	1.9906	-1.3575	-0.2774	3.048	-2.599	6.4641	0.0268	-0.2799	0.0726	0.5953	0.0955	0.037	-0.2449	-0.5422	-0.1223	-0.0067	0.0078	0.1893	-0.128	-0.0429	-0.1516	-52.1086	-32.2655	-50.9614
55	8.8254	-1.1149	2.0056	10.598	-7.4732	8.9837	-0.0313	-0.783	-0.3923	0.3564	-0.4353	0.4394	0.5952	0.3193	0.4667	0.1818	-0.0831	0.2435	0.0582	0.0304	-0.1009	-45.8514	-41.8827	-37.8947
56	3.7819	-1.8485	0.9364	1.7625	-0.6277	1.4842	0.1272	-0.0814	-0.1155	0.1297	-0.0263	-0.1393	0.2425	0.1978	-0.1009	0.0597	0.0259	0.0455	-0.1074	0.0322	0.0662	-27.9472	-40.4582	-66.3705

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	L	1 - 23
2	X-RAY DIFFRACTION	2	L	24 - 34
3	X-RAY DIFFRACTION	3	L	35 - 49
4	X-RAY DIFFRACTION	4	L	50 - 56
5	X-RAY DIFFRACTION	5	L	57 - 88
6	X-RAY DIFFRACTION	6	L	89 - 97
7	X-RAY DIFFRACTION	7	L	98 - 210
8	X-RAY DIFFRACTION	8	E	1 - 23
9	X-RAY DIFFRACTION	9	E	24 - 34
10	X-RAY DIFFRACTION	10	E	35 - 49
11	X-RAY DIFFRACTION	11	E	50 - 56
12	X-RAY DIFFRACTION	12	E	57 - 88
13	X-RAY DIFFRACTION	13	E	89 - 97
14	X-RAY DIFFRACTION	14	E	98 - 210
15	X-RAY DIFFRACTION	15	M	1 - 23
16	X-RAY DIFFRACTION	16	M	24 - 34
17	X-RAY DIFFRACTION	17	M	35 - 49
18	X-RAY DIFFRACTION	18	M	50 - 56
19	X-RAY DIFFRACTION	19	M	57 - 88
20	X-RAY DIFFRACTION	20	M	89 - 97
21	X-RAY DIFFRACTION	21	M	98 - 211
22	X-RAY DIFFRACTION	22	V	1 - 23
23	X-RAY DIFFRACTION	23	V	24 - 34
24	X-RAY DIFFRACTION	24	V	35 - 49
25	X-RAY DIFFRACTION	25	V	50 - 56
26	X-RAY DIFFRACTION	26	V	57 - 88
27	X-RAY DIFFRACTION	27	V	89 - 97
28	X-RAY DIFFRACTION	28	V	98 - 212
29	X-RAY DIFFRACTION	29	H	1 - 26
30	X-RAY DIFFRACTION	30	H	27 - 35
31	X-RAY DIFFRACTION	31	H	36 - 49
32	X-RAY DIFFRACTION	32	H	50 - 66
33	X-RAY DIFFRACTION	33	H	67 - 94
34	X-RAY DIFFRACTION	34	H	95 - 104
35	X-RAY DIFFRACTION	35	H	105 - 212
36	X-RAY DIFFRACTION	36	F	1 - 26
37	X-RAY DIFFRACTION	37	F	27 - 35
38	X-RAY DIFFRACTION	38	F	36 - 49
39	X-RAY DIFFRACTION	39	F	50 - 66
40	X-RAY DIFFRACTION	40	F	67 - 94
41	X-RAY DIFFRACTION	41	F	95 - 104
42	X-RAY DIFFRACTION	42	F	105 - 212
43	X-RAY DIFFRACTION	43	P	1 - 26
44	X-RAY DIFFRACTION	44	P	27 - 35
45	X-RAY DIFFRACTION	45	P	36 - 49
46	X-RAY DIFFRACTION	46	P	50 - 66
47	X-RAY DIFFRACTION	47	P	67 - 94
48	X-RAY DIFFRACTION	48	P	95 - 104
49	X-RAY DIFFRACTION	49	P	105 - 212
50	X-RAY DIFFRACTION	50	W	1 - 26
51	X-RAY DIFFRACTION	51	W	27 - 35
52	X-RAY DIFFRACTION	52	W	36 - 49
53	X-RAY DIFFRACTION	53	W	50 - 66
54	X-RAY DIFFRACTION	54	W	67 - 94
55	X-RAY DIFFRACTION	55	W	95 - 104
56	X-RAY DIFFRACTION	56	W	105 - 213

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