FMO DATABASE

FMODB ID: QLZYY

Calculation Name: 3Q7Z-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (2r,4s)-2-[(1r)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Ligand 3-letter code: BOU

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3Q7Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q7WU28

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3675241.642979
FMO2-HF: Nuclear repulsion	3571346.421429
FMO2-HF: Total energy	-103895.221551
FMO2-MP2: Total energy	-104198.339156

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:332:GLN)

Summations of interaction energy for fragment #1(A:332:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
80.058	83.119	19.888	-12.042	-10.906	-0.126

Interaction energy analysis for fragmet #1(A:332:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.733 / q_NPA : 0.856

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	334	ILE	0	0.071	0.025	3.322	-13.057	-11.242	0.018	-1.000	-0.833	-0.002
5	A	336	ASP	-1	-0.803	-0.860	1.789	-97.719	-100.178	17.478	-8.687	-6.332	-0.100
6	A	337	TYR	0	0.080	0.018	2.635	-9.070	-6.237	0.881	-1.596	-2.118	-0.021
134	A	465	ASN	0	-0.106	-0.063	4.203	5.439	5.570	-0.001	-0.015	-0.114	0.000
136	A	467	ASN	0	-0.023	-0.011	2.395	7.496	8.075	1.514	-0.712	-1.381	-0.003
148	A	479	SER	0	-0.099	-0.091	4.178	-3.481	-3.419	-0.001	-0.024	-0.037	0.000
150	A	481	LYS	1	0.858	0.917	4.007	48.882	48.982	-0.001	-0.008	-0.091	0.000
4	A	335	THR	0	-0.035	-0.020	5.764	5.041	5.041	0.000	0.000	0.000	0.000
7	A	338	ASN	0	-0.012	-0.003	6.098	6.257	6.257	0.000	0.000	0.000	0.000
8	A	339	TYR	0	0.023	0.028	9.528	-0.948	-0.948	0.000	0.000	0.000	0.000
9	A	340	LYS	1	0.970	0.977	11.972	24.355	24.355	0.000	0.000	0.000	0.000
10	A	341	LYS	1	0.937	0.988	14.347	16.480	16.480	0.000	0.000	0.000	0.000
11	A	342	PRO	0	0.035	0.017	16.771	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	343	LEU	0	-0.029	-0.016	20.467	-0.365	-0.365	0.000	0.000	0.000	0.000
13	A	344	HIS	0	-0.007	-0.012	22.458	0.378	0.378	0.000	0.000	0.000	0.000
14	A	345	ASN	0	-0.034	0.001	25.662	-0.134	-0.134	0.000	0.000	0.000	0.000
15	A	346	ASP	-1	-0.829	-0.896	27.648	-9.850	-9.850	0.000	0.000	0.000	0.000
16	A	347	TYR	0	-0.060	-0.062	24.654	-0.424	-0.424	0.000	0.000	0.000	0.000
17	A	348	GLN	0	0.023	0.020	28.239	0.212	0.212	0.000	0.000	0.000	0.000
18	A	349	ILE	0	-0.007	-0.008	26.850	-0.452	-0.452	0.000	0.000	0.000	0.000
19	A	350	LEU	0	-0.012	-0.006	27.643	0.429	0.429	0.000	0.000	0.000	0.000
20	A	351	ASP	-1	-0.820	-0.895	27.937	-10.716	-10.716	0.000	0.000	0.000	0.000
21	A	352	LYS	1	0.881	0.917	27.850	10.020	10.020	0.000	0.000	0.000	0.000
22	A	353	SER	0	-0.006	-0.013	28.137	0.006	0.006	0.000	0.000	0.000	0.000
23	A	354	LYS	1	0.968	0.971	29.147	8.761	8.761	0.000	0.000	0.000	0.000
24	A	355	ILE	0	-0.027	0.005	29.131	0.142	0.142	0.000	0.000	0.000	0.000
25	A	356	PHE	0	-0.002	-0.010	22.602	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	357	GLY	0	0.010	0.016	27.766	-0.116	-0.116	0.000	0.000	0.000	0.000
27	A	358	SER	0	-0.017	-0.009	28.120	-0.147	-0.147	0.000	0.000	0.000	0.000
28	A	359	ASN	0	-0.041	-0.031	23.867	-0.560	-0.560	0.000	0.000	0.000	0.000
29	A	360	SER	0	0.034	0.025	20.373	0.420	0.420	0.000	0.000	0.000	0.000
30	A	361	GLY	0	0.027	-0.006	18.996	-0.585	-0.585	0.000	0.000	0.000	0.000
31	A	362	SER	0	-0.044	-0.018	17.860	0.326	0.326	0.000	0.000	0.000	0.000
32	A	363	PHE	0	0.036	0.008	20.882	-0.195	-0.195	0.000	0.000	0.000	0.000
33	A	364	VAL	0	-0.018	-0.005	20.019	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	365	MET	0	0.012	0.014	23.214	0.020	0.020	0.000	0.000	0.000	0.000
35	A	366	TYR	0	-0.067	-0.078	25.347	-0.222	-0.222	0.000	0.000	0.000	0.000
36	A	367	SER	0	-0.044	-0.041	27.237	0.085	0.085	0.000	0.000	0.000	0.000
37	A	368	MET	0	0.000	-0.007	30.040	-0.304	-0.304	0.000	0.000	0.000	0.000
38	A	369	ALA	0	-0.015	-0.007	31.920	0.081	0.081	0.000	0.000	0.000	0.000
39	A	370	ALA	0	-0.013	-0.008	33.114	0.176	0.176	0.000	0.000	0.000	0.000
40	A	371	ASP	-1	-0.845	-0.882	29.087	-10.836	-10.836	0.000	0.000	0.000	0.000
41	A	372	ALA	0	0.038	0.036	29.285	-0.286	-0.286	0.000	0.000	0.000	0.000
42	A	373	TYR	0	-0.031	-0.035	22.876	-0.424	-0.424	0.000	0.000	0.000	0.000
43	A	374	TYR	0	-0.004	0.004	26.520	0.222	0.222	0.000	0.000	0.000	0.000
44	A	375	ILE	0	-0.024	-0.015	21.811	-0.446	-0.446	0.000	0.000	0.000	0.000
45	A	376	TYR	0	0.028	0.030	24.208	0.423	0.423	0.000	0.000	0.000	0.000
46	A	377	ASN	0	-0.001	-0.024	20.781	-0.365	-0.365	0.000	0.000	0.000	0.000
47	A	378	GLU	-1	-0.796	-0.871	19.891	-16.456	-16.456	0.000	0.000	0.000	0.000
48	A	379	LYS	1	1.031	1.011	16.842	15.660	15.660	0.000	0.000	0.000	0.000
49	A	380	GLU	-1	-0.783	-0.853	15.746	-21.135	-21.135	0.000	0.000	0.000	0.000
50	A	381	SER	0	-0.058	-0.044	15.875	-0.720	-0.720	0.000	0.000	0.000	0.000
51	A	382	ARG	1	0.823	0.884	14.101	16.437	16.437	0.000	0.000	0.000	0.000
52	A	383	LYS	1	0.879	0.942	10.917	19.306	19.306	0.000	0.000	0.000	0.000
53	A	384	ARG	1	0.735	0.844	7.527	32.678	32.678	0.000	0.000	0.000	0.000
54	A	385	TYR	0	-0.018	-0.044	8.386	-4.032	-4.032	0.000	0.000	0.000	0.000
55	A	386	SER	0	0.011	0.025	9.551	0.447	0.447	0.000	0.000	0.000	0.000
56	A	387	PRO	0	0.037	0.042	10.483	1.746	1.746	0.000	0.000	0.000	0.000
57	A	388	ASN	0	0.013	-0.013	13.577	2.343	2.343	0.000	0.000	0.000	0.000
58	A	389	SER	0	-0.004	-0.014	15.561	0.316	0.316	0.000	0.000	0.000	0.000
59	A	390	THR	0	0.014	0.000	16.844	0.444	0.444	0.000	0.000	0.000	0.000
60	A	391	TYR	0	0.042	0.017	14.763	0.240	0.240	0.000	0.000	0.000	0.000
61	A	392	LYS	1	0.816	0.898	17.545	14.791	14.791	0.000	0.000	0.000	0.000
62	A	393	ILE	0	0.034	0.026	20.773	0.501	0.501	0.000	0.000	0.000	0.000
63	A	394	TYR	0	0.013	-0.005	18.207	0.399	0.399	0.000	0.000	0.000	0.000
64	A	395	LEU	0	-0.004	-0.002	17.537	0.324	0.324	0.000	0.000	0.000	0.000
65	A	396	ALA	0	0.023	0.022	20.872	0.517	0.517	0.000	0.000	0.000	0.000
66	A	397	MET	0	-0.022	0.007	22.785	0.609	0.609	0.000	0.000	0.000	0.000
67	A	398	PHE	0	-0.010	-0.031	17.164	0.147	0.147	0.000	0.000	0.000	0.000
68	A	399	GLY	0	0.025	0.011	23.106	0.245	0.245	0.000	0.000	0.000	0.000
69	A	400	LEU	0	-0.033	-0.007	25.383	0.419	0.419	0.000	0.000	0.000	0.000
70	A	401	ASP	-1	-0.857	-0.885	25.398	-11.817	-11.817	0.000	0.000	0.000	0.000
71	A	402	ARG	1	0.864	0.933	22.893	12.962	12.962	0.000	0.000	0.000	0.000
72	A	403	HIS	0	-0.016	-0.002	27.342	0.266	0.266	0.000	0.000	0.000	0.000
73	A	404	ILE	0	-0.054	-0.004	24.616	0.151	0.151	0.000	0.000	0.000	0.000
74	A	405	ILE	0	-0.043	-0.016	27.495	0.179	0.179	0.000	0.000	0.000	0.000
75	A	406	ASN	0	0.015	-0.010	30.599	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	407	ASP	-1	-0.787	-0.877	33.281	-8.847	-8.847	0.000	0.000	0.000	0.000
77	A	408	GLU	-1	-0.930	-0.936	36.081	-7.543	-7.543	0.000	0.000	0.000	0.000
78	A	409	ASN	0	-0.009	-0.018	36.051	0.051	0.051	0.000	0.000	0.000	0.000
79	A	410	SER	0	0.039	0.028	31.380	-0.285	-0.285	0.000	0.000	0.000	0.000
80	A	411	ARG	1	0.934	0.976	31.929	7.998	7.998	0.000	0.000	0.000	0.000
81	A	412	MET	0	-0.036	-0.008	27.139	-0.231	-0.231	0.000	0.000	0.000	0.000
82	A	413	SER	0	0.071	0.040	32.345	-0.075	-0.075	0.000	0.000	0.000	0.000
83	A	414	TRP	0	0.037	0.027	31.104	-0.260	-0.260	0.000	0.000	0.000	0.000
84	A	415	ASN	0	-0.004	-0.016	28.238	0.255	0.255	0.000	0.000	0.000	0.000
85	A	416	HIS	0	-0.014	-0.016	32.474	0.157	0.157	0.000	0.000	0.000	0.000
86	A	417	LYS	1	0.941	0.998	25.632	11.815	11.815	0.000	0.000	0.000	0.000
87	A	418	HIS	0	0.039	0.019	31.121	-0.074	-0.074	0.000	0.000	0.000	0.000
88	A	419	TYR	0	-0.009	-0.012	25.671	-0.738	-0.738	0.000	0.000	0.000	0.000
89	A	420	PRO	0	-0.015	-0.007	27.342	0.328	0.328	0.000	0.000	0.000	0.000
90	A	421	PHE	0	0.024	0.008	26.127	0.117	0.117	0.000	0.000	0.000	0.000
91	A	422	ASP	-1	-0.773	-0.883	31.599	-8.997	-8.997	0.000	0.000	0.000	0.000
92	A	423	ALA	0	-0.063	-0.030	31.640	0.170	0.170	0.000	0.000	0.000	0.000
93	A	424	TRP	0	-0.037	-0.037	23.902	-0.220	-0.220	0.000	0.000	0.000	0.000
94	A	425	ASN	0	-0.002	0.003	30.965	-0.351	-0.351	0.000	0.000	0.000	0.000
95	A	426	LYS	1	0.923	0.959	33.316	9.075	9.075	0.000	0.000	0.000	0.000
96	A	427	GLU	-1	-0.876	-0.951	33.396	-8.793	-8.793	0.000	0.000	0.000	0.000
97	A	428	GLN	0	-0.065	-0.014	30.123	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	429	ASP	-1	-0.785	-0.892	32.842	-9.190	-9.190	0.000	0.000	0.000	0.000
99	A	430	LEU	0	0.043	0.014	27.123	-0.320	-0.320	0.000	0.000	0.000	0.000
100	A	431	ASN	0	0.012	-0.005	29.642	-0.531	-0.531	0.000	0.000	0.000	0.000
101	A	432	THR	0	-0.002	-0.012	31.345	-0.176	-0.176	0.000	0.000	0.000	0.000
102	A	433	ALA	0	0.012	0.003	27.363	-0.194	-0.194	0.000	0.000	0.000	0.000
103	A	434	MET	0	-0.032	-0.007	24.767	-0.795	-0.795	0.000	0.000	0.000	0.000
104	A	435	GLN	0	-0.004	-0.004	27.013	-0.195	-0.195	0.000	0.000	0.000	0.000
105	A	436	ASN	0	-0.032	-0.013	28.826	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	437	SER	0	0.024	0.016	23.036	-0.400	-0.400	0.000	0.000	0.000	0.000
107	A	438	VAL	0	0.005	0.032	24.357	-0.547	-0.547	0.000	0.000	0.000	0.000
108	A	439	ASN	0	-0.008	0.000	21.217	-0.400	-0.400	0.000	0.000	0.000	0.000
109	A	440	TRP	0	0.024	0.007	22.542	-0.350	-0.350	0.000	0.000	0.000	0.000
110	A	441	TYR	0	-0.005	-0.016	24.389	-0.119	-0.119	0.000	0.000	0.000	0.000
111	A	442	PHE	0	0.038	-0.007	21.154	-0.128	-0.128	0.000	0.000	0.000	0.000
112	A	443	GLU	-1	-0.897	-0.938	18.876	-16.195	-16.195	0.000	0.000	0.000	0.000
113	A	444	ARG	1	0.905	0.958	20.882	10.789	10.789	0.000	0.000	0.000	0.000
114	A	445	ILE	0	0.001	0.016	22.389	0.238	0.238	0.000	0.000	0.000	0.000
115	A	446	SER	0	-0.024	-0.021	16.827	-0.093	-0.093	0.000	0.000	0.000	0.000
116	A	447	ASP	-1	-0.915	-0.952	19.602	-14.879	-14.879	0.000	0.000	0.000	0.000
117	A	448	GLN	0	-0.058	-0.033	20.945	0.584	0.584	0.000	0.000	0.000	0.000
118	A	449	ILE	0	-0.041	-0.010	19.250	0.413	0.413	0.000	0.000	0.000	0.000
119	A	450	PRO	0	0.008	0.031	18.858	-0.845	-0.845	0.000	0.000	0.000	0.000
120	A	451	LYS	1	0.969	0.974	9.169	25.620	25.620	0.000	0.000	0.000	0.000
121	A	452	ASN	0	0.039	0.013	15.326	-0.998	-0.998	0.000	0.000	0.000	0.000
122	A	453	TYR	0	-0.006	-0.021	17.367	-0.312	-0.312	0.000	0.000	0.000	0.000
123	A	454	THR	0	0.035	0.004	14.559	0.189	0.189	0.000	0.000	0.000	0.000
124	A	455	ALA	0	-0.005	-0.007	13.225	-0.639	-0.639	0.000	0.000	0.000	0.000
125	A	456	THR	0	-0.053	-0.032	14.212	-0.207	-0.207	0.000	0.000	0.000	0.000
126	A	457	GLN	0	0.038	0.026	17.494	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	458	LEU	0	-0.022	-0.011	11.996	-0.137	-0.137	0.000	0.000	0.000	0.000
128	A	459	LYS	1	0.912	0.950	14.581	16.039	16.039	0.000	0.000	0.000	0.000
129	A	460	GLN	0	-0.019	-0.010	15.392	0.291	0.291	0.000	0.000	0.000	0.000
130	A	461	LEU	0	0.006	0.000	16.883	0.304	0.304	0.000	0.000	0.000	0.000
131	A	462	ASN	0	-0.078	-0.034	14.553	-0.548	-0.548	0.000	0.000	0.000	0.000
132	A	463	TYR	0	0.053	0.022	11.850	-0.272	-0.272	0.000	0.000	0.000	0.000
133	A	464	GLY	0	0.058	0.028	10.255	-1.953	-1.953	0.000	0.000	0.000	0.000
135	A	466	LYS	1	0.906	0.973	7.144	22.388	22.388	0.000	0.000	0.000	0.000
137	A	468	LEU	0	0.027	0.023	6.420	-0.660	-0.660	0.000	0.000	0.000	0.000
138	A	469	GLY	0	0.033	0.026	5.479	1.740	1.740	0.000	0.000	0.000	0.000
139	A	470	SER	0	0.031	-0.005	6.303	2.567	2.567	0.000	0.000	0.000	0.000
140	A	471	TYR	0	-0.052	-0.027	8.990	1.979	1.979	0.000	0.000	0.000	0.000
141	A	472	LYS	1	0.974	0.975	11.682	21.947	21.947	0.000	0.000	0.000	0.000
142	A	473	SER	0	0.041	0.016	14.075	-0.140	-0.140	0.000	0.000	0.000	0.000
143	A	474	TYR	0	-0.017	-0.030	9.542	-0.555	-0.555	0.000	0.000	0.000	0.000
144	A	475	TRP	0	0.014	-0.004	9.850	-2.971	-2.971	0.000	0.000	0.000	0.000
145	A	476	MET	0	-0.057	-0.024	12.441	0.793	0.793	0.000	0.000	0.000	0.000
146	A	477	GLU	-1	-0.763	-0.859	10.494	-24.887	-24.887	0.000	0.000	0.000	0.000
147	A	478	ASP	-1	-0.836	-0.881	8.327	-34.805	-34.805	0.000	0.000	0.000	0.000
149	A	480	LEU	0	-0.036	0.012	5.215	-6.868	-6.868	0.000	0.000	0.000	0.000
151	A	482	ILE	0	-0.011	0.003	8.153	-0.828	-0.828	0.000	0.000	0.000	0.000
152	A	483	SER	0	-0.008	-0.020	10.992	0.591	0.591	0.000	0.000	0.000	0.000
153	A	484	ASN	0	-0.012	-0.024	13.092	0.594	0.594	0.000	0.000	0.000	0.000
154	A	485	LEU	0	0.040	0.023	16.619	0.757	0.757	0.000	0.000	0.000	0.000
155	A	486	GLU	-1	-0.735	-0.835	11.851	-25.299	-25.299	0.000	0.000	0.000	0.000
156	A	487	GLN	0	0.008	-0.001	15.609	0.978	0.978	0.000	0.000	0.000	0.000
157	A	488	VAL	0	-0.003	0.013	17.588	0.588	0.588	0.000	0.000	0.000	0.000
158	A	489	ILE	0	-0.020	-0.007	18.397	0.504	0.504	0.000	0.000	0.000	0.000
159	A	490	VAL	0	-0.025	-0.019	15.739	0.437	0.437	0.000	0.000	0.000	0.000
160	A	491	PHE	0	0.015	0.009	19.187	0.488	0.488	0.000	0.000	0.000	0.000
161	A	492	LYS	1	0.930	0.987	21.646	12.674	12.674	0.000	0.000	0.000	0.000
162	A	493	ASN	0	-0.010	-0.017	21.491	0.925	0.925	0.000	0.000	0.000	0.000
163	A	494	MET	0	-0.011	0.003	21.525	0.139	0.139	0.000	0.000	0.000	0.000
164	A	495	MET	0	-0.016	0.004	23.485	0.339	0.339	0.000	0.000	0.000	0.000
165	A	496	GLU	-1	-0.765	-0.851	26.819	-9.977	-9.977	0.000	0.000	0.000	0.000
166	A	497	GLN	0	-0.030	0.000	24.752	-0.072	-0.072	0.000	0.000	0.000	0.000
167	A	498	ASN	0	-0.016	-0.010	28.504	-0.124	-0.124	0.000	0.000	0.000	0.000
168	A	499	ASN	0	-0.043	-0.026	25.024	0.192	0.192	0.000	0.000	0.000	0.000
169	A	500	HIS	0	-0.014	-0.023	24.838	0.318	0.318	0.000	0.000	0.000	0.000
170	A	501	PHE	0	0.010	0.012	21.948	0.151	0.151	0.000	0.000	0.000	0.000
171	A	502	SER	0	0.062	0.028	27.655	0.356	0.356	0.000	0.000	0.000	0.000
172	A	503	LYS	1	0.995	0.992	30.874	9.352	9.352	0.000	0.000	0.000	0.000
173	A	504	LYS	1	0.904	0.931	33.217	8.823	8.823	0.000	0.000	0.000	0.000
174	A	505	ALA	0	0.044	0.029	28.741	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	506	LYS	1	0.826	0.912	27.214	10.993	10.993	0.000	0.000	0.000	0.000
176	A	507	ASN	0	0.042	0.014	29.815	-0.243	-0.243	0.000	0.000	0.000	0.000
177	A	508	GLN	0	-0.002	-0.001	31.820	0.105	0.105	0.000	0.000	0.000	0.000
178	A	509	LEU	0	-0.006	-0.001	24.823	-0.096	-0.096	0.000	0.000	0.000	0.000
179	A	510	SER	0	-0.029	-0.026	28.945	-0.087	-0.087	0.000	0.000	0.000	0.000
180	A	511	SER	0	-0.022	-0.026	30.773	0.158	0.158	0.000	0.000	0.000	0.000
181	A	512	SER	0	-0.059	-0.028	28.846	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	513	LEU	0	-0.027	-0.024	25.464	-0.333	-0.333	0.000	0.000	0.000	0.000
183	A	514	LEU	0	-0.015	0.008	29.422	-0.097	-0.097	0.000	0.000	0.000	0.000
184	A	515	ILE	0	-0.035	0.000	28.355	0.108	0.108	0.000	0.000	0.000	0.000
185	A	516	LYS	1	0.942	0.965	32.930	8.648	8.648	0.000	0.000	0.000	0.000
186	A	517	LYS	1	0.903	0.938	36.039	7.786	7.786	0.000	0.000	0.000	0.000
187	A	518	ASN	0	-0.014	-0.004	38.855	0.086	0.086	0.000	0.000	0.000	0.000
188	A	519	GLU	-1	-0.859	-0.925	42.086	-6.837	-6.837	0.000	0.000	0.000	0.000
189	A	520	LYS	1	0.825	0.920	41.396	6.982	6.982	0.000	0.000	0.000	0.000
190	A	521	TYR	0	0.047	0.009	35.995	-0.147	-0.147	0.000	0.000	0.000	0.000
191	A	522	GLU	-1	-0.806	-0.856	35.517	-8.400	-8.400	0.000	0.000	0.000	0.000
192	A	523	LEU	0	-0.005	-0.005	30.221	-0.213	-0.213	0.000	0.000	0.000	0.000
193	A	524	TYR	0	0.012	-0.027	29.427	0.024	0.024	0.000	0.000	0.000	0.000
194	A	525	GLY	0	0.005	-0.017	26.194	-0.252	-0.252	0.000	0.000	0.000	0.000
195	A	526	LYS	1	0.819	0.918	22.465	13.555	13.555	0.000	0.000	0.000	0.000
196	A	527	THR	0	0.040	0.034	22.867	-0.614	-0.614	0.000	0.000	0.000	0.000
197	A	528	GLY	0	-0.023	-0.014	18.679	-0.258	-0.258	0.000	0.000	0.000	0.000
198	A	529	THR	0	-0.037	-0.048	18.825	0.815	0.815	0.000	0.000	0.000	0.000
199	A	530	GLY	0	0.027	0.046	15.523	-0.104	-0.104	0.000	0.000	0.000	0.000
200	A	531	ILE	0	-0.013	-0.029	16.513	0.869	0.869	0.000	0.000	0.000	0.000
201	A	532	VAL	0	0.017	0.013	13.540	-0.584	-0.584	0.000	0.000	0.000	0.000
202	A	533	ASN	0	-0.001	-0.007	16.787	0.742	0.742	0.000	0.000	0.000	0.000
203	A	534	GLY	0	0.045	0.029	19.604	0.561	0.561	0.000	0.000	0.000	0.000
204	A	535	LYS	1	0.933	0.971	19.876	14.363	14.363	0.000	0.000	0.000	0.000
205	A	536	TYR	0	-0.015	-0.007	19.194	-0.514	-0.514	0.000	0.000	0.000	0.000
206	A	537	ASN	0	-0.026	-0.033	12.792	1.089	1.089	0.000	0.000	0.000	0.000
207	A	538	ASN	0	-0.055	-0.028	12.755	-0.417	-0.417	0.000	0.000	0.000	0.000
208	A	539	GLY	0	0.017	0.027	15.954	0.580	0.580	0.000	0.000	0.000	0.000
209	A	540	TRP	0	-0.055	-0.041	13.197	0.130	0.130	0.000	0.000	0.000	0.000
210	A	541	PHE	0	0.028	0.011	19.605	0.344	0.344	0.000	0.000	0.000	0.000
211	A	542	VAL	0	0.007	0.006	18.972	-0.177	-0.177	0.000	0.000	0.000	0.000
212	A	543	GLY	0	0.035	0.001	22.431	0.209	0.209	0.000	0.000	0.000	0.000
213	A	544	TYR	0	-0.036	0.001	25.521	-0.331	-0.331	0.000	0.000	0.000	0.000
214	A	545	VAL	0	0.000	0.009	28.365	0.168	0.168	0.000	0.000	0.000	0.000
215	A	546	ILE	0	-0.017	0.000	32.034	-0.146	-0.146	0.000	0.000	0.000	0.000
216	A	547	THR	0	0.056	0.017	34.900	0.137	0.137	0.000	0.000	0.000	0.000
217	A	548	ASN	0	-0.054	-0.035	38.096	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	549	HIS	0	0.002	0.008	39.715	0.140	0.140	0.000	0.000	0.000	0.000
219	A	550	ASP	-1	-0.731	-0.823	34.510	-9.331	-9.331	0.000	0.000	0.000	0.000
220	A	551	LYS	1	0.793	0.887	30.150	10.137	10.137	0.000	0.000	0.000	0.000
221	A	552	TYR	0	0.050	0.020	30.195	-0.163	-0.163	0.000	0.000	0.000	0.000
222	A	553	TYR	0	-0.042	-0.054	24.806	-0.220	-0.220	0.000	0.000	0.000	0.000
223	A	554	PHE	0	-0.017	-0.016	24.747	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	555	ALA	0	0.002	0.001	19.998	-0.343	-0.343	0.000	0.000	0.000	0.000
225	A	556	THR	0	0.004	0.012	22.022	0.117	0.117	0.000	0.000	0.000	0.000
226	A	557	HIS	1	0.832	0.912	14.623	19.447	19.447	0.000	0.000	0.000	0.000
227	A	558	LEU	0	-0.029	-0.008	18.664	0.484	0.484	0.000	0.000	0.000	0.000
228	A	559	SER	0	-0.054	-0.056	15.451	-0.469	-0.469	0.000	0.000	0.000	0.000
229	A	560	ASP	-1	-0.833	-0.915	16.979	-15.397	-15.397	0.000	0.000	0.000	0.000
230	A	561	GLY	0	0.030	0.029	19.815	0.447	0.447	0.000	0.000	0.000	0.000
231	A	562	LYS	1	0.903	0.948	23.564	11.123	11.123	0.000	0.000	0.000	0.000
232	A	563	PRO	0	0.010	0.020	18.642	0.430	0.430	0.000	0.000	0.000	0.000
233	A	564	SER	0	0.012	-0.008	19.904	-0.501	-0.501	0.000	0.000	0.000	0.000
234	A	565	GLY	0	0.047	0.012	22.115	0.183	0.183	0.000	0.000	0.000	0.000
235	A	566	LYS	1	0.986	0.992	22.834	10.533	10.533	0.000	0.000	0.000	0.000
236	A	567	ASN	0	-0.063	-0.034	24.742	0.884	0.884	0.000	0.000	0.000	0.000
237	A	568	ALA	0	0.039	0.017	22.200	0.211	0.211	0.000	0.000	0.000	0.000
238	A	569	GLU	-1	-0.892	-0.933	24.299	-11.141	-11.141	0.000	0.000	0.000	0.000
239	A	570	LEU	0	0.017	0.002	27.040	0.280	0.280	0.000	0.000	0.000	0.000
240	A	571	ILE	0	-0.047	-0.017	25.549	0.303	0.303	0.000	0.000	0.000	0.000
241	A	572	SER	0	0.023	-0.003	25.734	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	573	GLU	-1	-0.939	-0.958	27.960	-9.613	-9.613	0.000	0.000	0.000	0.000
243	A	574	LYS	1	0.869	0.940	31.244	10.282	10.282	0.000	0.000	0.000	0.000
244	A	575	ILE	0	0.001	0.002	27.386	0.248	0.248	0.000	0.000	0.000	0.000
245	A	576	LEU	0	0.017	-0.001	29.169	0.215	0.215	0.000	0.000	0.000	0.000
246	A	577	LYS	1	0.875	0.941	32.479	8.274	8.274	0.000	0.000	0.000	0.000
247	A	578	GLU	-1	-0.881	-0.937	34.245	-9.040	-9.040	0.000	0.000	0.000	0.000
248	A	579	MET	0	-0.087	-0.044	30.963	0.010	0.010	0.000	0.000	0.000	0.000
249	A	580	GLY	0	0.016	0.021	35.166	0.067	0.067	0.000	0.000	0.000	0.000
250	A	581	VAL	0	-0.025	-0.009	32.540	0.094	0.094	0.000	0.000	0.000	0.000
251	A	582	LEU	0	-0.052	-0.030	33.592	-0.045	-0.045	0.000	0.000	0.000	0.000
252	A	583	ASN	-1	-0.894	-0.936	37.356	-7.600	-7.600	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:332:GLN)