FMO DATABASE

FMODB ID: 5J93Z

Calculation Name: 3D24-A-Xray372

Preferred Name: Estrogen-related receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3D24

Chain ID: A

ChEMBL ID: CHEMBL3429

UniProt ID: P11474

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2426107.60271
FMO2-HF: Nuclear repulsion	2345511.23719
FMO2-HF: Total energy	-80596.36552
FMO2-MP2: Total energy	-80833.033824

3D Structure

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:194:VAL)

Summations of interaction energy for fragment #1(A:194: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.
-4.055	-0.3	0.908	-1.9	-2.762	-0.004

Interaction energy analysis for fragmet #1(A:194:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.010

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	196	ALA	0	0.023	0.012	3.214	-1.786	0.691	0.082	-1.304	-1.254	0.001
4	A	197	LEU	0	0.031	0.021	5.041	0.360	0.468	-0.001	-0.003	-0.104	0.000
5	A	198	VAL	0	0.028	0.005	4.545	0.166	0.313	-0.001	-0.008	-0.138	0.000
6	A	199	SER	0	-0.025	-0.027	2.544	-0.471	0.328	0.830	-0.565	-1.064	-0.005
7	A	200	HIS	0	-0.044	-0.024	4.943	0.241	0.287	-0.001	-0.007	-0.038	0.000
8	A	201	LEU	0	0.000	-0.013	8.469	0.183	0.183	0.000	0.000	0.000	0.000
9	A	202	LEU	0	-0.059	-0.031	5.101	0.142	0.142	0.000	0.000	0.000	0.000
10	A	203	VAL	0	-0.034	-0.015	8.508	0.110	0.110	0.000	0.000	0.000	0.000
11	A	204	VAL	0	-0.024	-0.009	11.009	0.059	0.059	0.000	0.000	0.000	0.000
12	A	205	GLU	-1	-0.842	-0.905	12.811	-0.113	-0.113	0.000	0.000	0.000	0.000
13	A	206	PRO	0	-0.057	-0.031	14.459	0.016	0.016	0.000	0.000	0.000	0.000
14	A	207	GLU	-1	-0.889	-0.945	17.523	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	208	LYS	1	0.748	0.870	19.180	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	209	LEU	0	-0.020	0.005	21.358	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	210	TYR	0	0.001	0.003	24.264	0.010	0.010	0.000	0.000	0.000	0.000
18	A	211	ALA	0	0.061	0.016	27.981	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	212	MET	0	-0.054	0.034	31.407	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	223	PRO	0	0.060	0.004	41.424	0.001	0.001	0.000	0.000	0.000	0.000
21	A	224	ALA	0	-0.006	0.023	38.312	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	225	VAL	0	0.064	0.032	37.528	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	226	ALA	0	0.046	0.025	37.733	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	227	THR	0	-0.028	-0.022	34.704	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	228	LEU	0	-0.008	0.002	31.941	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	229	CYS	0	-0.043	-0.009	33.142	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	230	ASP	-1	-0.822	-0.932	34.247	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	231	LEU	0	-0.027	-0.015	28.672	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	232	PHE	0	0.021	-0.001	29.297	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	233	ASP	-1	-0.764	-0.865	29.685	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	234	ARG	1	0.818	0.872	28.341	0.033	0.033	0.000	0.000	0.000	0.000
32	A	235	GLU	-1	-0.762	-0.876	24.149	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	236	ILE	0	-0.003	0.031	25.199	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	237	VAL	0	-0.004	-0.005	26.335	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	238	VAL	0	-0.009	0.000	21.684	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	239	THR	0	-0.005	-0.002	21.926	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	240	ILE	0	0.007	-0.002	22.153	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	241	SER	0	-0.095	-0.053	22.266	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	242	TRP	0	0.032	0.017	15.013	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	243	ALA	0	0.042	0.016	17.868	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	244	LYS	1	0.938	0.965	19.117	0.156	0.156	0.000	0.000	0.000	0.000
42	A	245	SER	0	-0.026	-0.007	16.272	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	246	ILE	0	-0.003	0.006	14.265	-0.068	-0.068	0.000	0.000	0.000	0.000
44	A	247	PRO	0	-0.037	-0.026	11.729	0.036	0.036	0.000	0.000	0.000	0.000
45	A	248	GLY	0	0.061	0.037	15.037	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	249	PHE	0	0.056	0.040	18.066	0.043	0.043	0.000	0.000	0.000	0.000
47	A	250	SER	0	-0.044	-0.047	20.007	0.035	0.035	0.000	0.000	0.000	0.000
48	A	251	SER	0	-0.142	-0.076	21.195	0.006	0.006	0.000	0.000	0.000	0.000
49	A	252	LEU	0	0.049	0.043	22.721	0.012	0.012	0.000	0.000	0.000	0.000
50	A	253	SER	0	0.015	0.002	25.143	0.002	0.002	0.000	0.000	0.000	0.000
51	A	254	LEU	0	-0.001	-0.022	28.143	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	255	SER	0	-0.002	-0.028	29.841	0.003	0.003	0.000	0.000	0.000	0.000
53	A	256	ASP	-1	-0.721	-0.852	27.164	-0.157	-0.157	0.000	0.000	0.000	0.000
54	A	257	GLN	0	-0.076	-0.044	24.538	0.003	0.003	0.000	0.000	0.000	0.000
55	A	258	MET	0	-0.025	-0.015	26.798	0.004	0.004	0.000	0.000	0.000	0.000
56	A	259	SER	0	0.010	0.000	29.859	0.008	0.008	0.000	0.000	0.000	0.000
57	A	260	VAL	0	0.008	0.024	23.614	0.008	0.008	0.000	0.000	0.000	0.000
58	A	261	LEU	0	-0.014	-0.013	24.002	0.008	0.008	0.000	0.000	0.000	0.000
59	A	262	GLN	0	-0.035	-0.044	27.063	0.008	0.008	0.000	0.000	0.000	0.000
60	A	263	SER	0	-0.028	-0.013	29.032	0.007	0.007	0.000	0.000	0.000	0.000
61	A	264	VAL	0	0.002	0.010	23.975	0.006	0.006	0.000	0.000	0.000	0.000
62	A	265	TRP	0	0.015	0.003	25.161	0.001	0.001	0.000	0.000	0.000	0.000
63	A	266	MET	0	-0.010	0.018	25.687	0.004	0.004	0.000	0.000	0.000	0.000
64	A	267	GLU	-1	-0.829	-0.908	23.830	-0.083	-0.083	0.000	0.000	0.000	0.000
65	A	268	VAL	0	0.015	0.004	20.122	0.006	0.006	0.000	0.000	0.000	0.000
66	A	269	LEU	0	0.007	0.016	21.830	0.007	0.007	0.000	0.000	0.000	0.000
67	A	270	VAL	0	-0.010	-0.013	24.335	0.012	0.012	0.000	0.000	0.000	0.000
68	A	271	LEU	0	0.008	-0.001	18.109	0.014	0.014	0.000	0.000	0.000	0.000
69	A	272	GLY	0	-0.004	0.008	20.478	0.011	0.011	0.000	0.000	0.000	0.000
70	A	273	VAL	0	0.014	0.004	21.498	0.015	0.015	0.000	0.000	0.000	0.000
71	A	274	ALA	0	-0.017	0.001	22.619	0.013	0.013	0.000	0.000	0.000	0.000
72	A	275	GLN	0	-0.002	-0.012	16.577	0.018	0.018	0.000	0.000	0.000	0.000
73	A	276	ARG	1	0.740	0.838	20.094	0.044	0.044	0.000	0.000	0.000	0.000
74	A	277	SER	0	0.013	-0.006	22.009	0.007	0.007	0.000	0.000	0.000	0.000
75	A	278	LEU	0	-0.053	-0.013	18.712	0.009	0.009	0.000	0.000	0.000	0.000
76	A	279	PRO	0	-0.045	-0.019	21.078	0.013	0.013	0.000	0.000	0.000	0.000
77	A	280	LEU	0	-0.002	0.026	23.502	0.004	0.004	0.000	0.000	0.000	0.000
78	A	281	GLN	0	-0.053	-0.052	27.213	0.013	0.013	0.000	0.000	0.000	0.000
79	A	282	ASP	-1	-0.856	-0.911	29.917	0.051	0.051	0.000	0.000	0.000	0.000
80	A	283	GLU	-1	-0.895	-0.949	30.246	0.046	0.046	0.000	0.000	0.000	0.000
81	A	284	LEU	0	-0.053	-0.033	28.580	0.002	0.002	0.000	0.000	0.000	0.000
82	A	285	ALA	0	0.038	0.021	25.608	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	286	PHE	0	0.018	-0.009	26.258	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	287	ALA	0	-0.010	-0.001	26.458	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	288	GLU	-1	-0.805	-0.887	21.979	0.043	0.043	0.000	0.000	0.000	0.000
86	A	289	ASP	-1	-0.846	-0.915	26.320	0.008	0.008	0.000	0.000	0.000	0.000
87	A	290	LEU	0	-0.067	-0.030	29.637	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	291	VAL	0	0.024	0.010	28.846	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	292	LEU	0	-0.055	-0.017	31.475	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	293	ASP	-1	-0.741	-0.860	33.208	0.027	0.027	0.000	0.000	0.000	0.000
91	A	294	GLU	-1	-0.808	-0.915	34.884	0.025	0.025	0.000	0.000	0.000	0.000
92	A	295	GLU	-1	-0.997	-0.983	36.456	0.018	0.018	0.000	0.000	0.000	0.000
93	A	296	GLY	0	0.046	0.005	38.469	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	297	ALA	0	-0.021	-0.021	35.507	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	298	ARG	1	0.830	0.890	37.486	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	299	ALA	0	-0.012	-0.005	40.885	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	300	ALA	0	-0.047	-0.017	38.606	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	301	GLY	0	-0.011	-0.007	40.588	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	302	LEU	0	-0.039	-0.018	35.152	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	303	GLY	0	0.040	0.011	38.213	0.000	0.000	0.000	0.000	0.000	0.000
101	A	304	GLU	-1	-0.830	-0.896	37.788	0.014	0.014	0.000	0.000	0.000	0.000
102	A	305	LEU	0	-0.007	-0.004	33.932	0.000	0.000	0.000	0.000	0.000	0.000
103	A	306	GLY	0	0.042	0.032	33.414	0.001	0.001	0.000	0.000	0.000	0.000
104	A	307	ALA	0	0.063	0.026	33.070	0.002	0.002	0.000	0.000	0.000	0.000
105	A	308	ALA	0	-0.071	-0.035	33.208	0.002	0.002	0.000	0.000	0.000	0.000
106	A	309	LEU	0	0.019	0.006	28.457	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	310	LEU	0	0.040	0.022	28.438	0.004	0.004	0.000	0.000	0.000	0.000
108	A	311	GLN	0	-0.076	-0.030	29.365	0.004	0.004	0.000	0.000	0.000	0.000
109	A	312	LEU	0	-0.009	-0.006	23.694	0.005	0.005	0.000	0.000	0.000	0.000
110	A	313	VAL	0	0.014	0.018	24.639	0.006	0.006	0.000	0.000	0.000	0.000
111	A	314	ARG	1	0.826	0.899	24.740	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	315	ARG	1	0.811	0.908	24.054	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	316	LEU	0	0.010	-0.004	19.602	0.010	0.010	0.000	0.000	0.000	0.000
114	A	317	GLN	0	-0.025	-0.029	21.003	0.016	0.016	0.000	0.000	0.000	0.000
115	A	318	ALA	0	-0.033	-0.004	22.444	0.021	0.021	0.000	0.000	0.000	0.000
116	A	319	LEU	0	-0.049	-0.025	19.030	0.020	0.020	0.000	0.000	0.000	0.000
117	A	320	ARG	1	0.867	0.937	18.118	-0.181	-0.181	0.000	0.000	0.000	0.000
118	A	321	LEU	0	-0.013	0.017	15.035	0.041	0.041	0.000	0.000	0.000	0.000
119	A	322	GLU	-1	-0.835	-0.894	10.104	0.735	0.735	0.000	0.000	0.000	0.000
120	A	323	ARG	1	0.913	0.966	10.214	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	324	GLU	-1	-0.820	-0.932	5.936	0.248	0.248	0.000	0.000	0.000	0.000
122	A	325	GLU	-1	-0.695	-0.784	8.505	0.123	0.123	0.000	0.000	0.000	0.000
123	A	326	TYR	0	-0.007	0.004	11.364	-0.077	-0.077	0.000	0.000	0.000	0.000
124	A	327	VAL	0	-0.012	-0.006	9.266	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	328	LEU	0	0.000	0.011	8.254	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	329	LEU	0	-0.031	-0.012	11.979	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	330	LYS	1	0.833	0.900	15.372	0.137	0.137	0.000	0.000	0.000	0.000
128	A	331	ALA	0	0.021	0.008	13.977	0.005	0.005	0.000	0.000	0.000	0.000
129	A	332	LEU	0	-0.027	-0.013	15.120	0.006	0.006	0.000	0.000	0.000	0.000
130	A	333	ALA	0	-0.022	-0.019	17.189	0.015	0.015	0.000	0.000	0.000	0.000
131	A	334	LEU	0	-0.037	-0.010	19.122	0.010	0.010	0.000	0.000	0.000	0.000
132	A	335	ALA	0	-0.014	-0.008	18.680	0.008	0.008	0.000	0.000	0.000	0.000
133	A	336	ASN	0	-0.021	-0.007	20.666	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	337	SER	0	0.009	0.016	23.189	0.023	0.023	0.000	0.000	0.000	0.000
135	A	338	ASP	-1	-0.865	-0.917	26.134	-0.122	-0.122	0.000	0.000	0.000	0.000
136	A	339	SER	0	-0.049	-0.024	29.126	0.013	0.013	0.000	0.000	0.000	0.000
137	A	340	VAL	0	-0.002	-0.021	31.313	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	341	HIS	0	-0.021	-0.003	33.348	0.000	0.000	0.000	0.000	0.000	0.000
139	A	342	ILE	0	-0.028	0.006	27.644	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	343	GLU	-1	-0.899	-0.901	30.830	-0.122	-0.122	0.000	0.000	0.000	0.000
141	A	344	ASP	-1	-0.885	-0.950	27.898	-0.193	-0.193	0.000	0.000	0.000	0.000
142	A	345	ALA	0	0.012	-0.014	27.196	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	346	GLU	-1	-0.925	-0.952	26.474	-0.181	-0.181	0.000	0.000	0.000	0.000
144	A	347	ALA	0	-0.014	-0.005	23.701	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	348	VAL	0	-0.025	-0.019	22.261	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	349	GLU	-1	-0.848	-0.895	21.913	-0.196	-0.196	0.000	0.000	0.000	0.000
147	A	350	GLN	0	-0.005	-0.008	19.607	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	351	LEU	0	-0.025	-0.005	16.542	-0.052	-0.052	0.000	0.000	0.000	0.000
149	A	352	ARG	1	0.808	0.880	17.018	0.149	0.149	0.000	0.000	0.000	0.000
150	A	353	GLU	-1	-0.942	-0.979	17.013	-0.292	-0.292	0.000	0.000	0.000	0.000
151	A	354	ALA	0	-0.009	-0.001	14.273	-0.049	-0.049	0.000	0.000	0.000	0.000
152	A	355	LEU	0	-0.025	-0.017	12.369	-0.130	-0.130	0.000	0.000	0.000	0.000
153	A	356	HIS	0	-0.009	-0.007	12.354	0.006	0.006	0.000	0.000	0.000	0.000
154	A	357	GLU	-1	-0.891	-0.949	11.209	-0.446	-0.446	0.000	0.000	0.000	0.000
155	A	358	ALA	0	-0.015	0.000	8.559	-0.093	-0.093	0.000	0.000	0.000	0.000
156	A	359	LEU	0	-0.034	-0.015	7.785	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	360	LEU	0	-0.062	-0.043	9.581	0.186	0.186	0.000	0.000	0.000	0.000
158	A	361	GLU	-1	-0.866	-0.938	5.523	-2.533	-2.533	0.000	0.000	0.000	0.000
159	A	362	TYR	0	-0.093	-0.061	4.279	0.112	0.290	-0.001	-0.013	-0.164	0.000
160	A	363	GLH	0	-0.069	-0.073	6.048	0.589	0.589	0.000	0.000	0.000	0.000
161	A	364	ALA	0	-0.064	-0.022	7.368	0.066	0.066	0.000	0.000	0.000	0.000
162	A	365	GLY	0	-0.059	-0.014	6.538	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	374	GLU	-1	-0.730	-0.839	10.906	0.022	0.022	0.000	0.000	0.000	0.000
164	A	375	ARG	1	0.948	0.955	12.871	0.078	0.078	0.000	0.000	0.000	0.000
165	A	376	ARG	1	0.847	0.896	13.625	-0.291	-0.291	0.000	0.000	0.000	0.000
166	A	377	ARG	1	0.715	0.823	13.573	-0.275	-0.275	0.000	0.000	0.000	0.000
167	A	378	ALA	0	0.113	0.049	13.654	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	379	GLY	0	0.031	0.013	15.330	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	380	ARG	1	0.868	0.930	18.806	-0.133	-0.133	0.000	0.000	0.000	0.000
170	A	381	LEU	0	0.060	0.041	13.997	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	382	LEU	0	0.062	0.051	17.668	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	383	LEU	0	-0.029	-0.013	19.968	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	384	THR	0	-0.081	-0.054	20.656	0.008	0.008	0.000	0.000	0.000	0.000
174	A	385	LEU	0	0.084	0.045	19.627	0.003	0.003	0.000	0.000	0.000	0.000
175	A	386	PRO	0	0.007	0.003	23.594	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	387	LEU	0	-0.035	-0.009	26.710	0.001	0.001	0.000	0.000	0.000	0.000
177	A	388	LEU	0	0.006	0.022	21.966	0.005	0.005	0.000	0.000	0.000	0.000
178	A	389	ARG	1	0.834	0.880	25.822	0.101	0.101	0.000	0.000	0.000	0.000
179	A	390	GLN	0	-0.021	-0.009	28.127	0.005	0.005	0.000	0.000	0.000	0.000
180	A	391	THR	0	-0.022	-0.039	28.695	0.004	0.004	0.000	0.000	0.000	0.000
181	A	392	ALA	0	0.035	0.017	27.756	0.002	0.002	0.000	0.000	0.000	0.000
182	A	393	GLY	0	0.043	0.024	29.831	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	394	LYS	1	0.829	0.922	32.098	0.011	0.011	0.000	0.000	0.000	0.000
184	A	395	VAL	0	0.031	0.007	30.744	0.002	0.002	0.000	0.000	0.000	0.000
185	A	396	LEU	0	0.028	0.015	31.641	0.001	0.001	0.000	0.000	0.000	0.000
186	A	397	ALA	0	0.004	0.001	34.767	0.001	0.001	0.000	0.000	0.000	0.000
187	A	398	HIS	0	-0.016	-0.002	36.895	0.004	0.004	0.000	0.000	0.000	0.000
188	A	399	PHE	0	0.009	-0.022	34.779	0.002	0.002	0.000	0.000	0.000	0.000
189	A	400	TYR	0	-0.005	-0.013	38.018	0.001	0.001	0.000	0.000	0.000	0.000
190	A	401	GLY	0	0.002	0.000	40.068	0.001	0.001	0.000	0.000	0.000	0.000
191	A	402	VAL	0	-0.039	-0.027	39.531	0.001	0.001	0.000	0.000	0.000	0.000
192	A	403	LYS	1	0.812	0.903	40.106	0.042	0.042	0.000	0.000	0.000	0.000
193	A	404	LEU	0	-0.047	-0.013	42.786	0.000	0.000	0.000	0.000	0.000	0.000
194	A	405	GLU	-1	-0.831	-0.891	45.051	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	406	GLY	0	-0.001	0.009	46.249	0.002	0.002	0.000	0.000	0.000	0.000
196	A	407	LYS	1	0.730	0.834	47.123	0.014	0.014	0.000	0.000	0.000	0.000
197	A	408	VAL	0	-0.019	0.004	40.754	0.001	0.001	0.000	0.000	0.000	0.000
198	A	409	PRO	0	-0.015	0.005	42.419	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	410	MET	0	0.004	-0.005	38.178	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	411	HIS	0	0.005	0.001	36.055	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	412	LYS	1	0.772	0.869	34.678	0.061	0.061	0.000	0.000	0.000	0.000
202	A	413	LEU	0	0.029	0.029	30.685	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	414	PHE	0	0.066	0.000	32.543	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	415	LEU	0	-0.007	-0.004	34.591	0.001	0.001	0.000	0.000	0.000	0.000
205	A	416	GLU	-1	-0.930	-0.965	34.994	-0.082	-0.082	0.000	0.000	0.000	0.000
206	A	417	MET	0	0.000	-0.012	29.148	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	418	LEU	0	-0.046	-0.013	33.948	0.000	0.000	0.000	0.000	0.000	0.000
208	A	419	GLU	-1	-0.839	-0.900	36.242	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	420	ALA	0	-0.089	-0.023	34.535	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:194:VAL)