FMO DATABASE

FMODB ID: VY371

Calculation Name: 4XGC-B-Xray547

Preferred Name:

Target Type:

Ligand Name: chloride ion | potassium ion

Ligand 3-letter code: CL | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XGC

Chain ID: B

ChEMBL ID:

UniProt ID: O16810

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	291
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3921711.830977
FMO2-HF: Nuclear repulsion	3805323.0644
FMO2-HF: Total energy	-116388.766577
FMO2-MP2: Total energy	-116725.317863

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:326:GLU)

Summations of interaction energy for fragment #1(A:326:GLU)

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.
9.58	12.8	1.033	-1.528	-2.724	-0.005

Interaction energy analysis for fragmet #1(A:326:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.044

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	328	SER	0	-0.002	0.009	3.493	2.380	4.501	-0.006	-0.891	-1.223	-0.001
4	A	329	ILE	0	0.054	0.024	2.492	1.857	2.642	1.040	-0.575	-1.250	-0.004
5	A	330	ASN	0	-0.035	-0.019	4.373	5.205	5.519	-0.001	-0.062	-0.251	0.000
6	A	331	ALA	0	0.046	0.017	6.224	1.805	1.805	0.000	0.000	0.000	0.000
7	A	332	ILE	0	0.023	0.021	7.311	1.042	1.042	0.000	0.000	0.000	0.000
8	A	333	MET	0	-0.001	0.001	8.464	1.189	1.189	0.000	0.000	0.000	0.000
9	A	334	GLU	-1	-0.952	-0.971	9.549	-0.681	-0.681	0.000	0.000	0.000	0.000
10	A	335	GLU	-1	-0.905	-0.934	12.193	-3.128	-3.128	0.000	0.000	0.000	0.000
11	A	336	TYR	0	-0.026	-0.030	12.053	0.605	0.605	0.000	0.000	0.000	0.000
12	A	337	ARG	1	0.864	0.910	12.354	0.337	0.337	0.000	0.000	0.000	0.000
13	A	338	SER	0	-0.026	-0.006	16.211	0.275	0.275	0.000	0.000	0.000	0.000
14	A	339	TYR	0	-0.082	-0.059	16.892	0.183	0.183	0.000	0.000	0.000	0.000
15	A	340	PHE	0	0.005	0.008	16.805	0.130	0.130	0.000	0.000	0.000	0.000
16	A	341	PRO	0	0.040	0.018	21.351	0.088	0.088	0.000	0.000	0.000	0.000
17	A	342	LYS	1	0.960	0.980	23.967	0.951	0.951	0.000	0.000	0.000	0.000
18	A	343	TRP	0	0.025	-0.001	18.063	0.066	0.066	0.000	0.000	0.000	0.000
19	A	344	MET	0	0.012	0.018	25.335	0.049	0.049	0.000	0.000	0.000	0.000
20	A	345	CYS	0	-0.051	-0.028	27.659	0.041	0.041	0.000	0.000	0.000	0.000
21	A	346	ILE	0	-0.023	-0.015	26.427	0.012	0.012	0.000	0.000	0.000	0.000
22	A	347	LEU	0	-0.029	-0.014	26.275	0.023	0.023	0.000	0.000	0.000	0.000
23	A	348	ASN	0	-0.041	-0.008	30.558	0.067	0.067	0.000	0.000	0.000	0.000
24	A	349	GLU	-1	-0.976	-0.983	33.372	-0.338	-0.338	0.000	0.000	0.000	0.000
25	A	350	GLY	0	0.018	0.014	34.982	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	351	PHE	0	-0.063	-0.009	30.950	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	352	ASN	0	0.027	0.017	29.558	0.063	0.063	0.000	0.000	0.000	0.000
28	A	353	ILE	0	-0.018	-0.003	22.457	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	354	LEU	0	-0.018	-0.002	24.329	0.069	0.069	0.000	0.000	0.000	0.000
30	A	355	LEU	0	-0.011	-0.014	18.058	-0.135	-0.135	0.000	0.000	0.000	0.000
31	A	356	TYR	0	0.016	0.001	20.101	0.163	0.163	0.000	0.000	0.000	0.000
32	A	357	GLY	0	0.013	0.025	15.729	-0.117	-0.117	0.000	0.000	0.000	0.000
33	A	358	LEU	0	0.011	-0.006	12.548	0.161	0.161	0.000	0.000	0.000	0.000
34	A	359	GLY	0	0.053	0.043	11.989	0.269	0.269	0.000	0.000	0.000	0.000
35	A	360	SER	0	-0.040	-0.037	12.891	0.126	0.126	0.000	0.000	0.000	0.000
36	A	361	LYS	1	0.794	0.864	12.859	1.228	1.228	0.000	0.000	0.000	0.000
37	A	362	HIS	0	-0.009	0.000	15.162	0.360	0.360	0.000	0.000	0.000	0.000
38	A	363	GLN	0	0.032	-0.006	8.714	-0.350	-0.350	0.000	0.000	0.000	0.000
39	A	364	LEU	0	0.009	0.035	13.586	0.146	0.146	0.000	0.000	0.000	0.000
40	A	365	LEU	0	0.069	0.026	14.915	0.075	0.075	0.000	0.000	0.000	0.000
41	A	366	GLN	0	0.009	-0.005	16.510	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	367	SER	0	-0.052	-0.044	14.446	0.265	0.265	0.000	0.000	0.000	0.000
43	A	368	PHE	0	0.014	0.011	17.031	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	369	HIS	0	0.018	-0.001	20.074	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	370	ARG	1	0.846	0.910	14.819	-1.055	-1.055	0.000	0.000	0.000	0.000
46	A	371	GLU	-1	-0.865	-0.905	16.494	0.409	0.409	0.000	0.000	0.000	0.000
47	A	372	VAL	0	-0.030	-0.007	21.249	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	373	LEU	0	-0.056	-0.005	23.774	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	374	HIS	0	0.014	0.005	25.270	-0.058	-0.058	0.000	0.000	0.000	0.000
50	A	375	LYS	1	0.876	0.949	26.865	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	376	GLN	0	0.002	-0.001	30.739	0.038	0.038	0.000	0.000	0.000	0.000
52	A	377	THR	0	0.045	0.021	32.461	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	378	VAL	0	-0.008	-0.006	26.635	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	379	LEU	0	0.030	0.028	29.326	0.057	0.057	0.000	0.000	0.000	0.000
55	A	380	VAL	0	-0.047	-0.038	23.287	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	381	VAL	0	0.050	0.025	26.004	0.029	0.029	0.000	0.000	0.000	0.000
57	A	382	ASN	0	-0.025	-0.019	21.952	-0.071	-0.071	0.000	0.000	0.000	0.000
58	A	383	GLY	0	0.044	0.026	24.602	0.035	0.035	0.000	0.000	0.000	0.000
59	A	384	PHE	0	0.012	0.004	20.262	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	385	PHE	0	-0.012	-0.015	22.296	0.068	0.068	0.000	0.000	0.000	0.000
61	A	386	PRO	0	-0.028	-0.029	26.179	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	387	SER	0	-0.012	-0.014	29.287	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	388	LEU	0	-0.015	0.028	28.304	0.004	0.004	0.000	0.000	0.000	0.000
64	A	389	THR	0	-0.033	-0.066	32.060	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	390	ILE	0	0.004	-0.007	34.549	0.006	0.006	0.000	0.000	0.000	0.000
66	A	391	LYS	1	0.796	0.908	35.580	-0.124	-0.124	0.000	0.000	0.000	0.000
67	A	392	ASP	-1	-0.793	-0.865	34.019	0.242	0.242	0.000	0.000	0.000	0.000
68	A	393	MET	0	-0.011	-0.001	31.659	0.007	0.007	0.000	0.000	0.000	0.000
69	A	394	LEU	0	0.025	-0.002	34.553	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	395	ASP	-1	-0.774	-0.841	37.836	0.151	0.151	0.000	0.000	0.000	0.000
71	A	396	SER	0	-0.049	-0.013	33.179	0.009	0.009	0.000	0.000	0.000	0.000
72	A	397	ILE	0	0.029	0.017	35.182	0.004	0.004	0.000	0.000	0.000	0.000
73	A	398	THR	0	-0.010	-0.027	36.739	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	399	SER	0	-0.105	-0.049	38.196	0.011	0.011	0.000	0.000	0.000	0.000
75	A	400	ASP	-1	-0.878	-0.940	35.340	0.282	0.282	0.000	0.000	0.000	0.000
76	A	401	ILE	0	-0.097	-0.063	33.579	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	402	LEU	0	-0.023	-0.019	38.106	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	403	ASP	-1	-0.968	-0.959	41.474	0.184	0.184	0.000	0.000	0.000	0.000
79	A	404	ALA	0	0.032	0.028	43.479	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	405	GLY	0	-0.044	-0.013	43.951	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	406	ILE	0	-0.077	-0.049	42.991	0.005	0.005	0.000	0.000	0.000	0.000
82	A	407	SER	0	-0.005	-0.020	41.894	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	408	PRO	0	0.018	0.002	43.958	0.011	0.011	0.000	0.000	0.000	0.000
84	A	409	ALA	0	0.009	-0.002	45.066	0.000	0.000	0.000	0.000	0.000	0.000
85	A	410	ASN	0	0.034	0.017	45.012	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	411	PRO	0	0.040	-0.004	40.627	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	412	HIS	0	-0.044	-0.026	41.606	0.000	0.000	0.000	0.000	0.000	0.000
88	A	413	GLU	-1	-0.866	-0.933	44.382	0.006	0.006	0.000	0.000	0.000	0.000
89	A	414	ALA	0	0.007	0.004	42.172	0.004	0.004	0.000	0.000	0.000	0.000
90	A	415	VAL	0	-0.007	-0.010	39.781	0.001	0.001	0.000	0.000	0.000	0.000
91	A	416	ASP	-1	-0.833	-0.888	42.420	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	417	MET	0	0.052	0.033	45.149	0.003	0.003	0.000	0.000	0.000	0.000
93	A	418	ILE	0	-0.001	-0.001	38.970	0.001	0.001	0.000	0.000	0.000	0.000
94	A	419	GLU	-1	-0.805	-0.899	42.439	-0.128	-0.128	0.000	0.000	0.000	0.000
95	A	420	GLU	-1	-0.974	-0.982	43.715	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	421	GLU	-1	-0.890	-0.955	43.881	0.043	0.043	0.000	0.000	0.000	0.000
97	A	422	PHE	0	-0.035	-0.031	37.427	0.003	0.003	0.000	0.000	0.000	0.000
98	A	423	ALA	0	-0.060	-0.018	42.701	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	424	LEU	0	-0.067	-0.020	45.694	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	425	ILE	0	-0.028	-0.007	42.993	0.007	0.007	0.000	0.000	0.000	0.000
101	A	426	PRO	0	0.023	0.009	42.623	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	427	GLU	-1	-0.951	-0.986	40.523	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	428	THR	0	-0.046	-0.017	38.455	0.014	0.014	0.000	0.000	0.000	0.000
104	A	429	HIS	0	-0.005	0.009	34.209	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	430	LEU	0	0.021	0.029	32.141	0.023	0.023	0.000	0.000	0.000	0.000
106	A	431	PHE	0	0.011	-0.007	28.133	-0.049	-0.049	0.000	0.000	0.000	0.000
107	A	432	LEU	0	0.029	0.013	28.578	0.067	0.067	0.000	0.000	0.000	0.000
108	A	433	ILE	0	-0.007	-0.005	22.178	-0.077	-0.077	0.000	0.000	0.000	0.000
109	A	434	VAL	0	0.011	0.003	25.134	0.077	0.077	0.000	0.000	0.000	0.000
110	A	435	HIS	0	0.001	0.009	19.230	-0.183	-0.183	0.000	0.000	0.000	0.000
111	A	436	ASN	0	-0.063	-0.050	19.959	0.206	0.206	0.000	0.000	0.000	0.000
112	A	437	LEU	0	0.030	0.008	23.091	0.081	0.081	0.000	0.000	0.000	0.000
113	A	438	ASP	-1	-0.729	-0.856	23.339	-0.627	-0.627	0.000	0.000	0.000	0.000
114	A	439	GLY	0	-0.016	0.024	26.395	0.022	0.022	0.000	0.000	0.000	0.000
115	A	440	ALA	0	-0.036	-0.026	26.657	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	441	MET	0	0.061	0.036	28.347	0.018	0.018	0.000	0.000	0.000	0.000
117	A	442	LEU	0	-0.011	-0.015	28.033	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	443	ARG	1	0.908	0.964	26.245	0.276	0.276	0.000	0.000	0.000	0.000
119	A	444	ASN	0	0.012	0.017	32.046	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	445	VAL	0	0.080	0.015	35.625	0.001	0.001	0.000	0.000	0.000	0.000
121	A	446	LYS	1	0.977	0.997	37.502	0.052	0.052	0.000	0.000	0.000	0.000
122	A	447	ALA	0	0.026	0.001	34.405	0.005	0.005	0.000	0.000	0.000	0.000
123	A	448	GLN	0	0.041	0.020	30.067	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	449	ALA	0	-0.027	-0.012	34.925	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	450	ILE	0	-0.007	0.012	37.135	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	451	LEU	0	0.023	0.001	31.104	0.003	0.003	0.000	0.000	0.000	0.000
127	A	452	SER	0	-0.061	-0.024	34.870	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	453	ARG	1	0.717	0.804	36.213	0.088	0.088	0.000	0.000	0.000	0.000
129	A	454	LEU	0	0.020	0.013	35.509	0.003	0.003	0.000	0.000	0.000	0.000
130	A	455	ALA	0	-0.020	-0.017	33.242	0.001	0.001	0.000	0.000	0.000	0.000
131	A	456	ARG	1	0.863	0.934	34.875	0.148	0.148	0.000	0.000	0.000	0.000
132	A	457	ILE	0	-0.030	0.002	37.902	0.001	0.001	0.000	0.000	0.000	0.000
133	A	458	PRO	0	0.012	0.007	37.221	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	459	ASN	0	-0.022	-0.018	37.243	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	460	ILE	0	-0.032	-0.002	34.161	0.021	0.021	0.000	0.000	0.000	0.000
136	A	461	HIS	1	0.850	0.918	30.506	0.152	0.152	0.000	0.000	0.000	0.000
137	A	462	LEU	0	-0.001	0.010	28.147	0.043	0.043	0.000	0.000	0.000	0.000
138	A	463	LEU	0	-0.017	-0.014	23.572	-0.077	-0.077	0.000	0.000	0.000	0.000
139	A	464	ALA	0	0.027	0.016	24.771	0.080	0.080	0.000	0.000	0.000	0.000
140	A	465	SER	0	-0.027	-0.014	19.941	-0.090	-0.090	0.000	0.000	0.000	0.000
141	A	466	ILE	0	-0.022	-0.018	21.145	0.133	0.133	0.000	0.000	0.000	0.000
142	A	467	ASP	-1	-0.750	-0.858	17.949	-1.222	-1.222	0.000	0.000	0.000	0.000
143	A	468	HIS	0	-0.087	-0.042	20.737	-0.062	-0.062	0.000	0.000	0.000	0.000
144	A	469	ILE	0	0.032	0.010	23.545	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	470	ASN	0	-0.015	-0.016	25.534	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	471	THR	0	0.003	-0.003	25.646	0.077	0.077	0.000	0.000	0.000	0.000
147	A	472	PRO	0	0.018	0.000	27.591	0.056	0.056	0.000	0.000	0.000	0.000
148	A	473	LEU	0	-0.052	-0.014	30.580	0.025	0.025	0.000	0.000	0.000	0.000
149	A	474	LEU	0	-0.041	-0.012	31.607	0.044	0.044	0.000	0.000	0.000	0.000
150	A	475	TRP	0	-0.053	-0.039	27.697	0.016	0.016	0.000	0.000	0.000	0.000
151	A	476	ASP	-1	-0.799	-0.893	35.143	-0.342	-0.342	0.000	0.000	0.000	0.000
152	A	477	GLN	0	0.017	-0.005	37.755	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	478	GLY	0	0.024	0.017	39.347	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	479	LYS	1	0.852	0.936	35.839	0.285	0.285	0.000	0.000	0.000	0.000
155	A	480	LEU	0	0.002	-0.010	32.384	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	481	CYS	0	-0.051	-0.013	35.105	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	482	SER	0	-0.025	-0.016	37.295	0.009	0.009	0.000	0.000	0.000	0.000
158	A	483	PHE	0	-0.010	-0.010	31.935	0.020	0.020	0.000	0.000	0.000	0.000
159	A	484	ASN	0	-0.003	0.005	32.973	-0.077	-0.077	0.000	0.000	0.000	0.000
160	A	485	PHE	0	0.017	-0.005	28.624	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	486	SER	0	-0.018	0.000	27.375	-0.068	-0.068	0.000	0.000	0.000	0.000
162	A	487	TRP	0	-0.002	-0.010	24.924	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	488	TRP	0	-0.033	-0.032	20.490	-0.093	-0.093	0.000	0.000	0.000	0.000
164	A	489	ASP	-1	-0.796	-0.883	16.257	-2.883	-2.883	0.000	0.000	0.000	0.000
165	A	490	CYS	0	0.002	-0.004	15.288	0.194	0.194	0.000	0.000	0.000	0.000
166	A	491	THR	0	-0.015	-0.032	13.118	-0.181	-0.181	0.000	0.000	0.000	0.000
167	A	492	THR	0	-0.032	0.007	8.913	-0.892	-0.892	0.000	0.000	0.000	0.000
168	A	493	MET	0	-0.017	-0.020	6.896	0.511	0.511	0.000	0.000	0.000	0.000
169	A	494	LEU	0	-0.041	-0.004	7.136	-0.195	-0.195	0.000	0.000	0.000	0.000
170	A	495	PRO	0	0.028	0.012	8.600	0.017	0.017	0.000	0.000	0.000	0.000
171	A	496	TYR	0	-0.002	-0.008	11.748	0.390	0.390	0.000	0.000	0.000	0.000
172	A	497	THR	0	-0.032	-0.019	12.076	0.103	0.103	0.000	0.000	0.000	0.000
173	A	498	ASN	0	-0.016	-0.009	15.107	0.141	0.141	0.000	0.000	0.000	0.000
174	A	499	GLU	-1	-0.782	-0.863	16.421	0.308	0.308	0.000	0.000	0.000	0.000
175	A	500	THR	0	0.006	-0.032	16.783	-0.119	-0.119	0.000	0.000	0.000	0.000
176	A	501	ALA	0	-0.037	-0.001	19.257	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	502	PHE	0	-0.043	-0.025	20.792	0.038	0.038	0.000	0.000	0.000	0.000
178	A	503	GLU	-1	-0.954	-0.959	22.671	-0.203	-0.203	0.000	0.000	0.000	0.000
179	A	504	ASN	0	-0.012	-0.007	24.259	0.019	0.019	0.000	0.000	0.000	0.000
180	A	505	SER	0	-0.009	-0.018	25.753	-0.122	-0.122	0.000	0.000	0.000	0.000
181	A	506	LEU	0	-0.024	-0.014	27.794	0.064	0.064	0.000	0.000	0.000	0.000
182	A	507	LEU	0	-0.045	-0.028	24.950	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	508	VAL	0	0.005	0.019	23.679	0.061	0.061	0.000	0.000	0.000	0.000
184	A	509	GLN	0	-0.047	-0.029	25.491	0.016	0.016	0.000	0.000	0.000	0.000
185	A	510	ASN	0	0.011	0.004	26.250	0.030	0.030	0.000	0.000	0.000	0.000
186	A	511	SER	0	0.019	-0.007	28.770	-0.044	-0.044	0.000	0.000	0.000	0.000
187	A	512	GLY	0	-0.036	-0.018	31.659	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	513	GLU	-1	-0.921	-0.942	33.981	0.473	0.473	0.000	0.000	0.000	0.000
189	A	514	LEU	0	-0.021	-0.007	34.289	0.019	0.019	0.000	0.000	0.000	0.000
190	A	515	ALA	0	0.041	0.024	30.773	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	516	LEU	0	0.012	0.007	32.855	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	517	SER	0	0.039	0.003	30.212	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	518	SER	0	0.000	0.010	32.314	-0.041	-0.041	0.000	0.000	0.000	0.000
194	A	519	MET	0	0.056	0.044	33.850	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	520	ARG	1	0.864	0.910	33.781	-0.100	-0.100	0.000	0.000	0.000	0.000
196	A	521	SER	0	0.004	0.000	33.542	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	522	VAL	0	0.005	0.008	36.618	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	523	PHE	0	0.030	0.018	38.873	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	524	SER	0	-0.027	-0.020	39.312	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	525	SER	0	-0.085	-0.053	39.416	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	526	LEU	0	0.007	0.034	41.477	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	527	THR	0	0.013	-0.007	44.867	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	528	THR	0	0.028	-0.004	48.403	0.009	0.009	0.000	0.000	0.000	0.000
204	A	529	ASN	0	0.032	0.017	50.586	0.012	0.012	0.000	0.000	0.000	0.000
205	A	530	SER	0	0.003	-0.002	48.076	0.006	0.006	0.000	0.000	0.000	0.000
206	A	531	ARG	1	0.919	0.972	44.852	0.075	0.075	0.000	0.000	0.000	0.000
207	A	532	GLY	0	0.021	0.013	48.336	0.011	0.011	0.000	0.000	0.000	0.000
208	A	533	ILE	0	-0.005	-0.025	51.127	0.013	0.013	0.000	0.000	0.000	0.000
209	A	534	TYR	0	-0.002	-0.016	42.219	0.015	0.015	0.000	0.000	0.000	0.000
210	A	535	MET	0	0.022	0.007	47.097	0.018	0.018	0.000	0.000	0.000	0.000
211	A	536	LEU	0	-0.023	-0.004	49.549	0.008	0.008	0.000	0.000	0.000	0.000
212	A	537	ILE	0	-0.013	-0.007	48.248	0.009	0.009	0.000	0.000	0.000	0.000
213	A	538	VAL	0	-0.001	0.011	44.888	0.015	0.015	0.000	0.000	0.000	0.000
214	A	539	LYS	1	0.924	0.974	48.083	-0.043	-0.043	0.000	0.000	0.000	0.000
215	A	540	TYR	0	-0.030	-0.021	50.942	0.013	0.013	0.000	0.000	0.000	0.000
216	A	541	GLN	0	-0.004	-0.005	46.374	0.013	0.013	0.000	0.000	0.000	0.000
217	A	542	LEU	0	0.014	0.003	45.448	0.013	0.013	0.000	0.000	0.000	0.000
218	A	543	LYS	1	0.855	0.934	49.164	-0.099	-0.099	0.000	0.000	0.000	0.000
219	A	544	ASN	0	-0.047	-0.028	51.899	0.004	0.004	0.000	0.000	0.000	0.000
220	A	545	LYS	1	1.024	1.024	46.881	-0.197	-0.197	0.000	0.000	0.000	0.000
221	A	546	GLY	0	0.015	0.024	48.299	0.018	0.018	0.000	0.000	0.000	0.000
222	A	547	ASN	0	-0.018	-0.029	50.650	0.011	0.011	0.000	0.000	0.000	0.000
223	A	548	ALA	0	-0.019	0.001	50.886	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	549	THR	0	0.040	0.029	51.457	0.003	0.003	0.000	0.000	0.000	0.000
225	A	550	TYR	0	-0.042	-0.031	50.200	0.011	0.011	0.000	0.000	0.000	0.000
226	A	551	GLN	0	-0.022	-0.017	46.562	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	552	GLY	0	0.005	0.007	49.835	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	553	MET	0	0.074	0.025	49.479	0.008	0.008	0.000	0.000	0.000	0.000
229	A	554	PRO	0	-0.027	0.023	52.982	0.003	0.003	0.000	0.000	0.000	0.000
230	A	555	PHE	0	0.019	-0.005	54.600	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	556	ARG	1	0.949	0.972	56.221	-0.105	-0.105	0.000	0.000	0.000	0.000
232	A	557	ASP	-1	-0.826	-0.914	57.557	0.106	0.106	0.000	0.000	0.000	0.000
233	A	558	LEU	0	0.006	0.021	52.444	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	559	TYR	0	0.033	0.005	56.484	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	560	SER	0	-0.052	-0.023	58.928	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	561	SER	0	0.026	-0.006	57.380	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	562	CYS	0	-0.029	-0.018	55.579	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	563	ARG	1	0.925	0.969	58.085	-0.043	-0.043	0.000	0.000	0.000	0.000
239	A	564	GLU	-1	-0.942	-0.961	61.636	0.028	0.028	0.000	0.000	0.000	0.000
240	A	565	ALA	0	-0.038	-0.018	58.474	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	566	PHE	0	-0.056	-0.032	59.754	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	567	LEU	0	-0.010	0.013	54.430	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	568	VAL	0	-0.030	-0.027	56.510	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	569	SER	0	0.003	0.006	58.518	0.001	0.001	0.000	0.000	0.000	0.000
245	A	570	SER	0	-0.009	-0.018	60.350	0.003	0.003	0.000	0.000	0.000	0.000
246	A	571	ASP	-1	-0.815	-0.885	59.291	0.077	0.077	0.000	0.000	0.000	0.000
247	A	572	LEU	0	0.050	0.005	57.757	0.003	0.003	0.000	0.000	0.000	0.000
248	A	573	ALA	0	0.001	0.012	56.166	0.001	0.001	0.000	0.000	0.000	0.000
249	A	574	LEU	0	0.025	0.024	53.421	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	575	ARG	1	0.815	0.879	53.105	-0.092	-0.092	0.000	0.000	0.000	0.000
251	A	576	ALA	0	0.004	0.023	52.052	0.008	0.008	0.000	0.000	0.000	0.000
252	A	577	GLN	0	0.016	0.030	48.213	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	578	LEU	0	0.000	-0.018	48.619	0.006	0.006	0.000	0.000	0.000	0.000
254	A	579	THR	0	-0.033	-0.025	47.653	0.016	0.016	0.000	0.000	0.000	0.000
255	A	580	GLU	-1	-0.851	-0.912	45.266	0.016	0.016	0.000	0.000	0.000	0.000
256	A	581	PHE	0	-0.016	-0.025	44.074	0.004	0.004	0.000	0.000	0.000	0.000
257	A	582	LEU	0	-0.038	-0.006	43.248	0.021	0.021	0.000	0.000	0.000	0.000
258	A	583	ASP	-1	-0.921	-0.959	42.223	0.122	0.122	0.000	0.000	0.000	0.000
259	A	584	HIS	0	-0.093	-0.065	38.997	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	585	LYS	1	0.883	0.945	36.451	-0.249	-0.249	0.000	0.000	0.000	0.000
261	A	586	LEU	0	0.031	0.023	38.856	0.019	0.019	0.000	0.000	0.000	0.000
262	A	587	VAL	0	-0.020	-0.013	41.299	0.011	0.011	0.000	0.000	0.000	0.000
263	A	588	LYS	1	0.967	0.979	40.192	-0.326	-0.326	0.000	0.000	0.000	0.000
264	A	589	SER	0	-0.028	-0.003	45.257	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	590	LYS	1	0.808	0.916	48.475	-0.225	-0.225	0.000	0.000	0.000	0.000
266	A	591	ARG	1	0.913	0.915	49.989	-0.163	-0.163	0.000	0.000	0.000	0.000
267	A	592	SER	0	-0.012	0.004	53.442	0.009	0.009	0.000	0.000	0.000	0.000
268	A	593	VAL	0	-0.001	-0.010	52.040	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	594	ASP	-1	-0.789	-0.885	53.074	0.222	0.222	0.000	0.000	0.000	0.000
270	A	595	GLY	0	0.003	0.016	56.247	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	596	SER	0	-0.064	-0.043	57.652	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	597	GLU	-1	-0.783	-0.882	53.691	0.137	0.137	0.000	0.000	0.000	0.000
273	A	598	GLN	0	-0.002	0.007	52.078	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	599	LEU	0	-0.018	-0.016	49.598	0.009	0.009	0.000	0.000	0.000	0.000
275	A	600	THR	0	0.030	0.026	45.307	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	601	ILE	0	0.036	0.014	42.602	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	602	PRO	0	-0.095	-0.052	39.497	0.018	0.018	0.000	0.000	0.000	0.000
278	A	603	ILE	0	0.001	0.003	37.347	0.024	0.024	0.000	0.000	0.000	0.000
279	A	604	ASP	-1	-0.799	-0.904	38.113	0.325	0.325	0.000	0.000	0.000	0.000
280	A	605	GLY	0	0.008	0.003	40.107	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	606	ALA	0	-0.022	-0.008	39.188	-0.026	-0.026	0.000	0.000	0.000	0.000
282	A	607	LEU	0	0.029	0.010	35.719	-0.025	-0.025	0.000	0.000	0.000	0.000
283	A	608	LEU	0	-0.015	-0.004	38.695	-0.028	-0.028	0.000	0.000	0.000	0.000
284	A	609	GLN	0	-0.074	-0.043	42.055	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	610	GLN	0	-0.013	-0.009	35.731	-0.018	-0.018	0.000	0.000	0.000	0.000
286	A	611	PHE	0	-0.007	-0.012	39.466	-0.026	-0.026	0.000	0.000	0.000	0.000
287	A	612	LEU	0	-0.043	-0.034	41.164	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	613	GLU	-1	-0.857	-0.928	42.159	0.072	0.072	0.000	0.000	0.000	0.000
289	A	614	GLU	-1	-0.886	-0.917	37.382	0.034	0.034	0.000	0.000	0.000	0.000
290	A	615	GLN	0	-0.094	-0.060	41.885	-0.033	-0.033	0.000	0.000	0.000	0.000
291	A	616	GLU	-2	-1.886	-1.919	44.855	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:326:GLU)