FMO DATABASE

FMODB ID: 9L1Z2

Calculation Name: 1X2J-A-Xray547

Preferred Name: Kelch-like ECH-associated protein 1

Target Type: SINGLE PROTEIN

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1X2J

Chain ID: A

ChEMBL ID: CHEMBL3562164

UniProt ID: Q9Z2X8

Base Structure: X-ray

Registration Date: 2025-10-03

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	290
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4155461.365931
FMO2-HF: Nuclear repulsion	4041368.211887
FMO2-HF: Total energy	-114093.154044
FMO2-MP2: Total energy	-114417.655526

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:324:VAL)

Summations of interaction energy for fragment #1(A:324:VAL)

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.
-105.871	-101.595	15.523	-7.187	-12.611	-0.074

Interaction energy analysis for fragmet #1(A:324:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.821 / q_NPA : 0.909

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	326	ARG	1	0.860	0.944	3.564	38.864	40.796	-0.022	-0.812	-1.098	-0.003
4	A	327	LEU	0	0.033	0.044	5.271	1.575	1.683	-0.001	-0.003	-0.104	0.000
238	A	561	VAL	0	0.025	0.016	4.072	3.417	3.579	0.000	-0.032	-0.130	0.000
239	A	562	HIS	0	0.017	-0.010	2.141	-39.883	-35.475	5.235	-4.136	-5.507	-0.057
240	A	563	GLN	0	-0.041	-0.044	1.795	7.941	4.977	8.103	-1.270	-3.869	-0.007
241	A	564	GLY	0	0.046	0.033	3.417	5.125	5.040	0.033	0.323	-0.271	0.000
285	A	608	VAL	0	-0.041	-0.015	2.161	-2.802	-2.125	2.176	-1.221	-1.632	-0.007
286	A	609	THR	0	-0.013	-0.012	4.291	-7.070	-7.032	-0.001	-0.036	0.000	0.000
5	A	328	ILE	0	-0.026	-0.014	5.961	-5.238	-5.238	0.000	0.000	0.000	0.000
6	A	329	TYR	0	-0.015	-0.023	7.604	4.951	4.951	0.000	0.000	0.000	0.000
7	A	330	THR	0	-0.042	-0.035	10.229	-0.883	-0.883	0.000	0.000	0.000	0.000
8	A	331	ALA	0	0.050	0.014	13.087	0.921	0.921	0.000	0.000	0.000	0.000
9	A	332	GLY	0	0.052	0.026	15.739	0.054	0.054	0.000	0.000	0.000	0.000
10	A	333	GLY	0	-0.003	-0.004	19.359	-0.232	-0.232	0.000	0.000	0.000	0.000
11	A	334	TYR	0	-0.072	-0.045	20.604	0.663	0.663	0.000	0.000	0.000	0.000
12	A	335	PHE	0	0.064	0.014	24.092	-0.109	-0.109	0.000	0.000	0.000	0.000
13	A	336	ARG	1	0.905	0.982	26.525	10.117	10.117	0.000	0.000	0.000	0.000
14	A	337	GLN	0	0.023	0.006	28.575	0.599	0.599	0.000	0.000	0.000	0.000
15	A	338	SER	0	-0.014	0.001	24.801	-0.515	-0.515	0.000	0.000	0.000	0.000
16	A	339	LEU	0	-0.039	-0.009	21.986	0.417	0.417	0.000	0.000	0.000	0.000
17	A	340	SER	0	0.019	-0.024	22.573	-0.247	-0.247	0.000	0.000	0.000	0.000
18	A	341	TYR	0	-0.031	0.001	19.882	-0.154	-0.154	0.000	0.000	0.000	0.000
19	A	342	LEU	0	0.036	0.041	13.847	-0.713	-0.713	0.000	0.000	0.000	0.000
20	A	343	GLU	-1	-0.780	-0.856	15.629	-15.301	-15.301	0.000	0.000	0.000	0.000
21	A	344	ALA	0	0.007	0.002	11.139	-1.604	-1.604	0.000	0.000	0.000	0.000
22	A	345	TYR	0	0.031	0.023	10.041	1.740	1.740	0.000	0.000	0.000	0.000
23	A	346	ASN	0	0.082	0.029	9.284	-4.607	-4.607	0.000	0.000	0.000	0.000
24	A	347	PRO	0	-0.013	-0.023	6.614	1.912	1.912	0.000	0.000	0.000	0.000
25	A	348	SER	0	-0.041	-0.009	8.319	0.608	0.608	0.000	0.000	0.000	0.000
26	A	349	ASN	0	0.000	0.012	10.017	0.963	0.963	0.000	0.000	0.000	0.000
27	A	350	GLY	0	0.035	0.032	12.697	1.259	1.259	0.000	0.000	0.000	0.000
28	A	351	SER	0	-0.078	-0.046	14.162	0.686	0.686	0.000	0.000	0.000	0.000
29	A	352	TRP	0	-0.001	-0.021	13.839	-2.047	-2.047	0.000	0.000	0.000	0.000
30	A	353	LEU	0	0.012	0.018	14.171	1.052	1.052	0.000	0.000	0.000	0.000
31	A	354	ARG	1	0.831	0.898	16.388	13.046	13.046	0.000	0.000	0.000	0.000
32	A	355	LEU	0	-0.028	-0.008	14.200	0.209	0.209	0.000	0.000	0.000	0.000
33	A	356	ALA	0	-0.003	-0.001	18.677	0.737	0.737	0.000	0.000	0.000	0.000
34	A	357	ASP	-1	-0.773	-0.861	19.467	-14.297	-14.297	0.000	0.000	0.000	0.000
35	A	358	LEU	0	-0.047	-0.017	17.894	0.126	0.126	0.000	0.000	0.000	0.000
36	A	359	GLN	0	0.015	0.005	21.312	0.297	0.297	0.000	0.000	0.000	0.000
37	A	360	VAL	0	-0.015	-0.010	23.641	0.648	0.648	0.000	0.000	0.000	0.000
38	A	361	PRO	0	-0.003	-0.002	23.415	-0.621	-0.621	0.000	0.000	0.000	0.000
39	A	362	ARG	1	0.775	0.864	20.051	15.395	15.395	0.000	0.000	0.000	0.000
40	A	363	SER	0	0.001	0.006	21.404	-0.475	-0.475	0.000	0.000	0.000	0.000
41	A	364	GLY	0	-0.018	-0.012	20.745	0.348	0.348	0.000	0.000	0.000	0.000
42	A	365	LEU	0	-0.004	0.001	16.734	0.344	0.344	0.000	0.000	0.000	0.000
43	A	366	ALA	0	0.011	0.019	14.230	-0.486	-0.486	0.000	0.000	0.000	0.000
44	A	367	GLY	0	0.030	-0.002	12.085	0.992	0.992	0.000	0.000	0.000	0.000
45	A	368	CYS	0	-0.088	-0.017	8.876	-0.880	-0.880	0.000	0.000	0.000	0.000
46	A	369	VAL	0	0.024	0.001	6.460	0.776	0.776	0.000	0.000	0.000	0.000
47	A	370	VAL	0	-0.008	-0.001	8.613	-1.228	-1.228	0.000	0.000	0.000	0.000
48	A	371	GLY	0	0.031	0.019	10.554	1.271	1.271	0.000	0.000	0.000	0.000
49	A	372	GLY	0	-0.016	0.000	8.994	1.171	1.171	0.000	0.000	0.000	0.000
50	A	373	LEU	0	0.028	0.034	10.037	-0.494	-0.494	0.000	0.000	0.000	0.000
51	A	374	LEU	0	0.005	-0.001	9.587	-2.392	-2.392	0.000	0.000	0.000	0.000
52	A	375	TYR	0	0.020	0.005	11.400	2.636	2.636	0.000	0.000	0.000	0.000
53	A	376	ALA	0	-0.026	-0.011	13.040	-1.266	-1.266	0.000	0.000	0.000	0.000
54	A	377	VAL	0	0.028	0.003	15.061	0.972	0.972	0.000	0.000	0.000	0.000
55	A	378	GLY	0	0.036	0.024	17.862	-0.103	-0.103	0.000	0.000	0.000	0.000
56	A	379	GLY	0	0.000	-0.003	21.231	-0.218	-0.218	0.000	0.000	0.000	0.000
57	A	380	ARG	1	0.796	0.845	22.266	11.196	11.196	0.000	0.000	0.000	0.000
58	A	381	ASN	0	0.036	0.033	25.208	-0.385	-0.385	0.000	0.000	0.000	0.000
59	A	382	ASN	0	-0.060	-0.035	26.661	0.765	0.765	0.000	0.000	0.000	0.000
60	A	383	SER	0	-0.004	-0.020	29.174	-0.218	-0.218	0.000	0.000	0.000	0.000
61	A	384	PRO	0	0.013	-0.001	31.774	0.118	0.118	0.000	0.000	0.000	0.000
62	A	385	ASP	-1	-0.886	-0.932	35.344	-8.238	-8.238	0.000	0.000	0.000	0.000
63	A	386	GLY	0	-0.011	-0.009	34.904	0.156	0.156	0.000	0.000	0.000	0.000
64	A	387	ASN	0	-0.039	-0.008	31.433	-0.470	-0.470	0.000	0.000	0.000	0.000
65	A	388	THR	0	0.010	0.010	29.845	0.249	0.249	0.000	0.000	0.000	0.000
66	A	389	ASP	-1	-0.774	-0.857	27.446	-11.298	-11.298	0.000	0.000	0.000	0.000
67	A	390	SER	0	0.023	0.008	23.917	0.344	0.344	0.000	0.000	0.000	0.000
68	A	391	SER	0	0.018	0.011	24.599	-0.307	-0.307	0.000	0.000	0.000	0.000
69	A	392	ALA	0	0.020	0.022	23.198	-0.222	-0.222	0.000	0.000	0.000	0.000
70	A	393	LEU	0	-0.008	0.002	16.644	-0.732	-0.732	0.000	0.000	0.000	0.000
71	A	394	ASP	-1	-0.838	-0.902	18.598	-13.847	-13.847	0.000	0.000	0.000	0.000
72	A	395	CYS	0	0.021	0.001	16.025	-1.578	-1.578	0.000	0.000	0.000	0.000
73	A	396	TYR	0	-0.005	-0.026	13.430	0.644	0.644	0.000	0.000	0.000	0.000
74	A	397	ASN	0	0.073	0.022	14.279	-2.654	-2.654	0.000	0.000	0.000	0.000
75	A	398	PRO	0	0.004	-0.013	11.563	1.093	1.093	0.000	0.000	0.000	0.000
76	A	399	MET	0	0.012	0.013	14.707	0.292	0.292	0.000	0.000	0.000	0.000
77	A	400	THR	0	-0.023	-0.018	17.160	0.692	0.692	0.000	0.000	0.000	0.000
78	A	401	ASN	0	0.039	0.044	18.086	0.026	0.026	0.000	0.000	0.000	0.000
79	A	402	GLN	0	-0.003	0.004	18.894	0.663	0.663	0.000	0.000	0.000	0.000
80	A	403	TRP	0	-0.011	-0.014	15.125	-1.167	-1.167	0.000	0.000	0.000	0.000
81	A	404	SER	0	-0.031	-0.021	19.979	0.844	0.844	0.000	0.000	0.000	0.000
82	A	405	PRO	0	0.002	0.008	20.729	-0.686	-0.686	0.000	0.000	0.000	0.000
83	A	406	CYS	0	-0.046	-0.005	19.906	-0.311	-0.311	0.000	0.000	0.000	0.000
84	A	407	ALA	0	0.038	0.022	22.534	0.523	0.523	0.000	0.000	0.000	0.000
85	A	408	SER	0	-0.071	-0.047	22.968	-0.548	-0.548	0.000	0.000	0.000	0.000
86	A	409	MET	0	-0.069	-0.011	21.457	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	410	SER	0	-0.062	-0.062	24.716	0.567	0.567	0.000	0.000	0.000	0.000
88	A	411	VAL	0	-0.026	-0.012	26.873	0.562	0.562	0.000	0.000	0.000	0.000
89	A	412	PRO	0	-0.018	-0.016	26.219	-0.511	-0.511	0.000	0.000	0.000	0.000
90	A	413	ARG	1	0.818	0.876	22.381	13.077	13.077	0.000	0.000	0.000	0.000
91	A	414	ASN	0	0.025	0.023	22.680	-1.182	-1.182	0.000	0.000	0.000	0.000
92	A	415	ARG	1	0.922	0.961	21.523	12.702	12.702	0.000	0.000	0.000	0.000
93	A	416	ILE	0	0.018	0.018	17.992	0.363	0.363	0.000	0.000	0.000	0.000
94	A	417	GLY	0	0.055	0.047	16.900	-0.520	-0.520	0.000	0.000	0.000	0.000
95	A	418	VAL	0	-0.016	-0.032	12.827	0.690	0.690	0.000	0.000	0.000	0.000
96	A	419	GLY	0	0.034	0.023	12.272	-1.244	-1.244	0.000	0.000	0.000	0.000
97	A	420	VAL	0	-0.021	-0.015	10.226	0.968	0.968	0.000	0.000	0.000	0.000
98	A	421	ILE	0	0.004	0.002	11.720	-1.283	-1.283	0.000	0.000	0.000	0.000
99	A	422	ASP	-1	-0.875	-0.936	12.847	-18.404	-18.404	0.000	0.000	0.000	0.000
100	A	423	GLY	0	0.021	0.015	12.543	0.955	0.955	0.000	0.000	0.000	0.000
101	A	424	HIS	0	0.020	0.011	13.654	0.976	0.976	0.000	0.000	0.000	0.000
102	A	425	ILE	0	0.015	0.010	13.345	-1.128	-1.128	0.000	0.000	0.000	0.000
103	A	426	TYR	0	0.007	-0.006	15.344	1.384	1.384	0.000	0.000	0.000	0.000
104	A	427	ALA	0	0.008	0.005	16.479	-0.966	-0.966	0.000	0.000	0.000	0.000
105	A	428	VAL	0	0.012	-0.007	18.194	0.875	0.875	0.000	0.000	0.000	0.000
106	A	429	GLY	0	0.048	0.034	20.689	-0.206	-0.206	0.000	0.000	0.000	0.000
107	A	430	GLY	0	0.008	0.002	23.596	-0.107	-0.107	0.000	0.000	0.000	0.000
108	A	431	SER	0	-0.062	-0.058	24.171	0.548	0.548	0.000	0.000	0.000	0.000
109	A	432	HIS	0	0.038	0.025	27.252	-0.420	-0.420	0.000	0.000	0.000	0.000
110	A	433	GLY	0	0.035	0.015	30.086	0.357	0.357	0.000	0.000	0.000	0.000
111	A	434	CYS	0	-0.042	-0.024	32.167	-0.153	-0.153	0.000	0.000	0.000	0.000
112	A	435	ILE	0	-0.014	0.000	31.207	0.081	0.081	0.000	0.000	0.000	0.000
113	A	436	HIS	0	0.011	-0.001	29.306	-0.450	-0.450	0.000	0.000	0.000	0.000
114	A	437	HIS	0	-0.046	-0.025	26.002	0.481	0.481	0.000	0.000	0.000	0.000
115	A	438	SER	0	0.036	0.020	26.880	-0.235	-0.235	0.000	0.000	0.000	0.000
116	A	439	SER	0	0.004	0.017	26.722	-0.405	-0.405	0.000	0.000	0.000	0.000
117	A	440	VAL	0	0.030	0.015	21.376	-0.419	-0.419	0.000	0.000	0.000	0.000
118	A	441	GLU	-1	-0.764	-0.843	22.203	-12.045	-12.045	0.000	0.000	0.000	0.000
119	A	442	ARG	1	0.829	0.912	19.410	14.303	14.303	0.000	0.000	0.000	0.000
120	A	443	TYR	0	-0.001	-0.032	17.311	0.294	0.294	0.000	0.000	0.000	0.000
121	A	444	GLU	-1	-0.813	-0.902	18.649	-14.336	-14.336	0.000	0.000	0.000	0.000
122	A	445	PRO	0	0.030	-0.001	15.678	0.676	0.676	0.000	0.000	0.000	0.000
123	A	446	GLU	-1	-0.935	-0.966	18.496	-15.897	-15.897	0.000	0.000	0.000	0.000
124	A	447	ARG	1	0.796	0.892	21.011	14.223	14.223	0.000	0.000	0.000	0.000
125	A	448	ASP	-1	-0.781	-0.845	22.276	-13.121	-13.121	0.000	0.000	0.000	0.000
126	A	449	GLU	-1	-0.887	-0.937	23.127	-11.177	-11.177	0.000	0.000	0.000	0.000
127	A	450	TRP	0	0.003	-0.011	18.738	-0.898	-0.898	0.000	0.000	0.000	0.000
128	A	451	HIS	1	0.788	0.894	24.004	12.720	12.720	0.000	0.000	0.000	0.000
129	A	452	LEU	0	0.027	0.013	24.551	-0.486	-0.486	0.000	0.000	0.000	0.000
130	A	453	VAL	0	-0.034	-0.014	22.606	0.017	0.017	0.000	0.000	0.000	0.000
131	A	454	ALA	0	-0.017	0.000	25.942	0.353	0.353	0.000	0.000	0.000	0.000
132	A	455	PRO	0	-0.054	-0.031	25.773	-0.488	-0.488	0.000	0.000	0.000	0.000
133	A	456	MET	0	-0.028	0.006	23.450	-0.181	-0.181	0.000	0.000	0.000	0.000
134	A	457	LEU	0	-0.023	-0.021	26.571	0.478	0.478	0.000	0.000	0.000	0.000
135	A	458	THR	0	-0.034	-0.026	27.350	0.536	0.536	0.000	0.000	0.000	0.000
136	A	459	ARG	1	0.912	0.950	27.561	9.199	9.199	0.000	0.000	0.000	0.000
137	A	460	ARG	1	0.777	0.855	23.515	12.720	12.720	0.000	0.000	0.000	0.000
138	A	461	ILE	0	-0.040	0.000	24.251	-0.373	-0.373	0.000	0.000	0.000	0.000
139	A	462	GLY	0	-0.040	-0.034	21.953	0.253	0.253	0.000	0.000	0.000	0.000
140	A	463	VAL	0	0.002	0.006	19.935	0.027	0.027	0.000	0.000	0.000	0.000
141	A	464	GLY	0	0.063	0.036	16.939	-0.664	-0.664	0.000	0.000	0.000	0.000
142	A	465	VAL	0	-0.024	-0.030	14.627	0.867	0.867	0.000	0.000	0.000	0.000
143	A	466	ALA	0	0.005	0.017	11.322	-1.721	-1.721	0.000	0.000	0.000	0.000
144	A	467	VAL	0	-0.020	-0.018	11.233	1.924	1.924	0.000	0.000	0.000	0.000
145	A	468	LEU	0	0.022	0.021	10.873	-2.789	-2.789	0.000	0.000	0.000	0.000
146	A	469	ASN	0	0.002	-0.004	12.736	1.082	1.082	0.000	0.000	0.000	0.000
147	A	470	ARG	1	0.841	0.908	13.564	19.708	19.708	0.000	0.000	0.000	0.000
148	A	471	LEU	0	0.039	0.043	15.211	0.961	0.961	0.000	0.000	0.000	0.000
149	A	472	LEU	0	-0.020	-0.004	15.475	-1.514	-1.514	0.000	0.000	0.000	0.000
150	A	473	TYR	0	0.049	0.015	15.629	1.490	1.490	0.000	0.000	0.000	0.000
151	A	474	ALA	0	-0.011	-0.008	17.141	-0.858	-0.858	0.000	0.000	0.000	0.000
152	A	475	VAL	0	0.014	-0.007	17.898	0.751	0.751	0.000	0.000	0.000	0.000
153	A	476	GLY	0	0.031	0.031	20.552	-0.260	-0.260	0.000	0.000	0.000	0.000
154	A	477	GLY	0	-0.024	-0.012	23.328	0.075	0.075	0.000	0.000	0.000	0.000
155	A	478	PHE	0	-0.067	-0.049	24.398	0.355	0.355	0.000	0.000	0.000	0.000
156	A	479	ASP	-1	-0.736	-0.868	27.979	-10.043	-10.043	0.000	0.000	0.000	0.000
157	A	480	GLY	0	-0.013	-0.005	30.395	0.160	0.160	0.000	0.000	0.000	0.000
158	A	481	THR	0	-0.127	-0.064	32.956	0.382	0.382	0.000	0.000	0.000	0.000
159	A	482	ASN	0	-0.008	-0.011	32.788	0.201	0.201	0.000	0.000	0.000	0.000
160	A	483	ARG	1	0.897	0.963	28.364	10.204	10.204	0.000	0.000	0.000	0.000
161	A	484	LEU	0	-0.010	-0.003	26.288	0.263	0.263	0.000	0.000	0.000	0.000
162	A	485	ASN	0	0.045	0.019	25.785	-0.290	-0.290	0.000	0.000	0.000	0.000
163	A	486	SER	0	0.029	0.029	25.449	-0.476	-0.476	0.000	0.000	0.000	0.000
164	A	487	ALA	0	0.031	0.016	21.581	-0.412	-0.412	0.000	0.000	0.000	0.000
165	A	488	GLU	-1	-0.721	-0.844	22.351	-11.611	-11.611	0.000	0.000	0.000	0.000
166	A	489	CYS	0	0.003	0.009	20.685	-1.105	-1.105	0.000	0.000	0.000	0.000
167	A	490	TYR	0	-0.026	-0.024	19.763	0.588	0.588	0.000	0.000	0.000	0.000
168	A	491	TYR	0	0.040	0.002	20.492	-0.668	-0.668	0.000	0.000	0.000	0.000
169	A	492	PRO	0	0.013	-0.002	18.771	0.656	0.656	0.000	0.000	0.000	0.000
170	A	493	GLU	-1	-0.933	-0.963	22.033	-13.544	-13.544	0.000	0.000	0.000	0.000
171	A	494	ARG	1	0.906	0.944	24.534	11.544	11.544	0.000	0.000	0.000	0.000
172	A	495	ASN	0	0.008	0.029	25.104	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	496	GLU	-1	-0.809	-0.881	25.618	-10.584	-10.584	0.000	0.000	0.000	0.000
174	A	497	TRP	0	0.008	-0.011	20.535	-0.822	-0.822	0.000	0.000	0.000	0.000
175	A	498	ARG	1	0.825	0.894	25.412	11.976	11.976	0.000	0.000	0.000	0.000
176	A	499	MET	0	-0.030	-0.002	25.369	-0.549	-0.549	0.000	0.000	0.000	0.000
177	A	500	ILE	0	0.001	0.012	21.096	0.022	0.022	0.000	0.000	0.000	0.000
178	A	501	THR	0	0.006	-0.008	24.896	0.455	0.455	0.000	0.000	0.000	0.000
179	A	502	PRO	0	-0.049	-0.020	24.675	-0.540	-0.540	0.000	0.000	0.000	0.000
180	A	503	MET	0	-0.041	0.002	21.757	-0.299	-0.299	0.000	0.000	0.000	0.000
181	A	504	ASN	0	-0.051	-0.043	24.685	0.956	0.956	0.000	0.000	0.000	0.000
182	A	505	THR	0	-0.029	-0.024	24.913	0.542	0.542	0.000	0.000	0.000	0.000
183	A	506	ILE	0	-0.016	-0.007	25.669	-0.382	-0.382	0.000	0.000	0.000	0.000
184	A	507	ARG	1	0.769	0.850	21.105	13.918	13.918	0.000	0.000	0.000	0.000
185	A	508	SER	0	-0.078	-0.028	23.492	-0.224	-0.224	0.000	0.000	0.000	0.000
186	A	509	GLY	0	-0.009	-0.021	20.997	0.125	0.125	0.000	0.000	0.000	0.000
187	A	510	ALA	0	0.054	0.018	19.061	0.039	0.039	0.000	0.000	0.000	0.000
188	A	511	GLY	0	-0.005	0.012	15.248	-0.455	-0.455	0.000	0.000	0.000	0.000
189	A	512	VAL	0	-0.012	-0.001	14.125	0.378	0.378	0.000	0.000	0.000	0.000
190	A	513	CYS	0	-0.067	-0.019	8.914	-1.342	-1.342	0.000	0.000	0.000	0.000
191	A	514	VAL	0	0.024	0.013	8.895	2.334	2.334	0.000	0.000	0.000	0.000
192	A	515	LEU	0	-0.023	-0.018	7.634	-4.460	-4.460	0.000	0.000	0.000	0.000
193	A	516	HIS	0	0.015	0.009	8.838	1.482	1.482	0.000	0.000	0.000	0.000
194	A	517	ASN	0	0.010	0.016	10.721	-1.554	-1.554	0.000	0.000	0.000	0.000
195	A	518	CYS	0	-0.019	0.001	12.887	1.505	1.505	0.000	0.000	0.000	0.000
196	A	519	ILE	0	0.016	0.013	12.771	-2.328	-2.328	0.000	0.000	0.000	0.000
197	A	520	TYR	0	-0.003	-0.011	12.576	1.645	1.645	0.000	0.000	0.000	0.000
198	A	521	ALA	0	0.008	-0.005	14.790	-0.553	-0.553	0.000	0.000	0.000	0.000
199	A	522	ALA	0	0.031	0.008	15.715	0.722	0.722	0.000	0.000	0.000	0.000
200	A	523	GLY	0	0.058	0.022	17.521	-0.214	-0.214	0.000	0.000	0.000	0.000
201	A	524	GLY	0	-0.011	-0.017	20.703	0.019	0.019	0.000	0.000	0.000	0.000
202	A	525	TYR	0	-0.090	-0.045	22.429	0.200	0.200	0.000	0.000	0.000	0.000
203	A	526	ASP	-1	-0.728	-0.861	26.192	-10.798	-10.798	0.000	0.000	0.000	0.000
204	A	527	GLY	0	-0.052	-0.044	28.453	0.238	0.238	0.000	0.000	0.000	0.000
205	A	528	GLN	0	-0.125	-0.048	31.579	0.339	0.339	0.000	0.000	0.000	0.000
206	A	529	ASP	-1	-0.840	-0.913	30.015	-9.689	-9.689	0.000	0.000	0.000	0.000
207	A	530	GLN	0	-0.025	-0.020	25.673	-0.211	-0.211	0.000	0.000	0.000	0.000
208	A	531	LEU	0	-0.015	0.013	23.594	0.139	0.139	0.000	0.000	0.000	0.000
209	A	532	ASN	0	0.035	0.015	22.377	-0.480	-0.480	0.000	0.000	0.000	0.000
210	A	533	SER	0	0.040	0.034	21.494	-0.749	-0.749	0.000	0.000	0.000	0.000
211	A	534	VAL	0	0.009	0.008	16.454	-0.483	-0.483	0.000	0.000	0.000	0.000
212	A	535	GLU	-1	-0.714	-0.823	19.217	-12.576	-12.576	0.000	0.000	0.000	0.000
213	A	536	ARG	1	0.902	0.944	15.349	16.623	16.623	0.000	0.000	0.000	0.000
214	A	537	TYR	0	0.049	0.035	17.737	0.886	0.886	0.000	0.000	0.000	0.000
215	A	538	ASP	-1	-0.794	-0.900	17.415	-16.768	-16.768	0.000	0.000	0.000	0.000
216	A	539	VAL	0	-0.036	-0.031	16.471	0.668	0.668	0.000	0.000	0.000	0.000
217	A	540	GLU	-1	-1.003	-0.985	19.063	-13.585	-13.585	0.000	0.000	0.000	0.000
218	A	541	THR	0	-0.035	-0.045	21.192	0.718	0.718	0.000	0.000	0.000	0.000
219	A	542	GLU	-1	-0.942	-0.953	22.413	-11.492	-11.492	0.000	0.000	0.000	0.000
220	A	543	THR	0	-0.025	-0.011	22.946	0.318	0.318	0.000	0.000	0.000	0.000
221	A	544	TRP	0	-0.021	-0.020	18.632	-1.103	-1.103	0.000	0.000	0.000	0.000
222	A	545	THR	0	-0.004	0.005	21.170	0.857	0.857	0.000	0.000	0.000	0.000
223	A	546	PHE	0	-0.025	-0.027	20.836	-0.755	-0.755	0.000	0.000	0.000	0.000
224	A	547	VAL	0	-0.039	-0.016	16.738	-0.100	-0.100	0.000	0.000	0.000	0.000
225	A	548	ALA	0	0.019	0.017	18.879	0.464	0.464	0.000	0.000	0.000	0.000
226	A	549	PRO	0	-0.052	-0.029	19.145	-0.697	-0.697	0.000	0.000	0.000	0.000
227	A	550	MET	0	-0.048	0.000	17.391	-0.559	-0.559	0.000	0.000	0.000	0.000
228	A	551	ARG	1	0.824	0.886	19.795	15.014	15.014	0.000	0.000	0.000	0.000
229	A	552	HIS	1	0.797	0.887	20.733	14.503	14.503	0.000	0.000	0.000	0.000
230	A	553	HIS	0	0.019	-0.004	21.980	-0.449	-0.449	0.000	0.000	0.000	0.000
231	A	554	ARG	1	0.728	0.814	18.519	16.522	16.522	0.000	0.000	0.000	0.000
232	A	555	SER	0	-0.025	0.010	22.008	0.010	0.010	0.000	0.000	0.000	0.000
233	A	556	ALA	0	-0.001	-0.019	20.292	0.009	0.009	0.000	0.000	0.000	0.000
234	A	557	LEU	0	0.012	0.012	15.903	0.139	0.139	0.000	0.000	0.000	0.000
235	A	558	GLY	0	0.042	0.024	14.093	-0.291	-0.291	0.000	0.000	0.000	0.000
236	A	559	ILE	0	-0.033	-0.019	10.531	0.538	0.538	0.000	0.000	0.000	0.000
237	A	560	THR	0	0.015	0.008	5.869	-4.858	-4.858	0.000	0.000	0.000	0.000
242	A	565	LYS	1	0.913	0.972	5.372	28.210	28.210	0.000	0.000	0.000	0.000
243	A	566	ILE	0	0.031	0.016	6.180	-5.351	-5.351	0.000	0.000	0.000	0.000
244	A	567	TYR	0	-0.001	-0.003	6.363	2.860	2.860	0.000	0.000	0.000	0.000
245	A	568	VAL	0	0.011	0.000	10.223	-0.873	-0.873	0.000	0.000	0.000	0.000
246	A	569	LEU	0	-0.015	-0.020	10.842	0.745	0.745	0.000	0.000	0.000	0.000
247	A	570	GLY	0	0.034	0.016	15.105	0.395	0.395	0.000	0.000	0.000	0.000
248	A	571	GLY	0	0.005	0.001	18.889	-0.192	-0.192	0.000	0.000	0.000	0.000
249	A	572	TYR	0	-0.066	-0.040	20.763	0.424	0.424	0.000	0.000	0.000	0.000
250	A	573	ASP	-1	-0.784	-0.898	24.508	-11.842	-11.842	0.000	0.000	0.000	0.000
251	A	574	GLY	0	0.029	0.032	26.280	0.228	0.228	0.000	0.000	0.000	0.000
252	A	575	HIS	0	-0.074	-0.035	29.403	0.467	0.467	0.000	0.000	0.000	0.000
253	A	576	THR	0	-0.019	-0.024	26.489	0.291	0.291	0.000	0.000	0.000	0.000
254	A	577	PHE	0	-0.026	-0.019	24.724	-0.307	-0.307	0.000	0.000	0.000	0.000
255	A	578	LEU	0	-0.018	0.003	21.566	0.072	0.072	0.000	0.000	0.000	0.000
256	A	579	ASP	-1	-0.811	-0.896	20.605	-13.967	-13.967	0.000	0.000	0.000	0.000
257	A	580	SER	0	-0.058	-0.051	18.924	-0.982	-0.982	0.000	0.000	0.000	0.000
258	A	581	VAL	0	0.021	0.017	12.941	-0.479	-0.479	0.000	0.000	0.000	0.000
259	A	582	GLU	-1	-0.695	-0.826	15.327	-15.658	-15.658	0.000	0.000	0.000	0.000
260	A	583	CYS	0	-0.063	-0.037	9.688	-1.837	-1.837	0.000	0.000	0.000	0.000
261	A	584	TYR	0	-0.034	-0.040	11.390	1.215	1.215	0.000	0.000	0.000	0.000
262	A	585	ASP	-1	-0.799	-0.930	10.653	-24.116	-24.116	0.000	0.000	0.000	0.000
263	A	586	PRO	0	-0.012	-0.012	10.175	1.495	1.495	0.000	0.000	0.000	0.000
264	A	587	ASP	-1	-0.932	-0.958	12.032	-20.446	-20.446	0.000	0.000	0.000	0.000
265	A	588	SER	0	-0.060	-0.031	14.682	1.214	1.214	0.000	0.000	0.000	0.000
266	A	589	ASP	-1	-0.793	-0.859	16.333	-14.808	-14.808	0.000	0.000	0.000	0.000
267	A	590	THR	0	-0.040	-0.024	16.251	0.753	0.753	0.000	0.000	0.000	0.000
268	A	591	TRP	0	0.037	0.025	13.539	-1.797	-1.797	0.000	0.000	0.000	0.000
269	A	592	SER	0	-0.045	-0.017	14.785	1.115	1.115	0.000	0.000	0.000	0.000
270	A	593	GLU	-1	-0.756	-0.832	16.023	-16.081	-16.081	0.000	0.000	0.000	0.000
271	A	594	VAL	0	-0.034	-0.020	12.512	0.155	0.155	0.000	0.000	0.000	0.000
272	A	595	THR	0	0.000	0.004	14.024	0.415	0.415	0.000	0.000	0.000	0.000
273	A	596	ARG	1	0.867	0.921	16.764	13.875	13.875	0.000	0.000	0.000	0.000
274	A	597	MET	0	-0.018	0.005	16.116	-0.624	-0.624	0.000	0.000	0.000	0.000
275	A	598	THR	0	-0.039	-0.051	18.302	0.846	0.846	0.000	0.000	0.000	0.000
276	A	599	SER	0	0.019	0.004	21.133	0.704	0.704	0.000	0.000	0.000	0.000
277	A	600	GLY	0	-0.007	0.010	21.599	-0.652	-0.652	0.000	0.000	0.000	0.000
278	A	601	ARG	1	0.752	0.859	18.089	16.541	16.541	0.000	0.000	0.000	0.000
279	A	602	SER	0	-0.018	0.004	20.565	-0.373	-0.373	0.000	0.000	0.000	0.000
280	A	603	GLY	0	0.016	-0.005	19.749	0.122	0.122	0.000	0.000	0.000	0.000
281	A	604	VAL	0	0.030	0.017	15.120	0.479	0.479	0.000	0.000	0.000	0.000
282	A	605	GLY	0	0.035	0.037	14.078	-0.336	-0.336	0.000	0.000	0.000	0.000
283	A	606	VAL	0	-0.045	-0.030	8.756	0.159	0.159	0.000	0.000	0.000	0.000
284	A	607	ALA	0	-0.013	0.007	6.790	-0.767	-0.767	0.000	0.000	0.000	0.000
287	A	610	MET	0	-0.006	0.000	6.424	-2.035	-2.035	0.000	0.000	0.000	0.000
288	A	611	GLU	-1	-0.905	-0.962	8.298	-24.260	-24.260	0.000	0.000	0.000	0.000
289	A	612	PRO	0	-0.049	-0.029	10.905	0.017	0.017	0.000	0.000	0.000	0.000
290	A	613	CYS	-1	-0.943	-0.959	14.432	-17.064	-17.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:324:VAL)