FMO DATABASE

FMODB ID: 4JN3N

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	OptHSide
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	-2420488.393518
FMO2-HF: Nuclear repulsion	2339892.595573
FMO2-HF: Total energy	-80595.797945
FMO2-MP2: Total energy	-80832.549299

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.
-4.902	-0.467	1.265	-2.285	-3.416	-0.007

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 : 0.015 / q_NPA : 0.006

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	0.022	0.002	2.772	-2.666	0.505	0.490	-1.734	-1.928	-0.003
4	A	197	LEU	0	0.042	0.017	4.868	0.302	0.420	-0.001	-0.004	-0.113	0.000
5	A	198	VAL	0	0.025	0.007	4.174	0.110	0.297	-0.001	-0.017	-0.169	0.000
6	A	199	SER	0	-0.006	-0.010	2.457	-0.299	0.494	0.779	-0.517	-1.056	-0.004
7	A	200	HIS	0	-0.042	-0.018	4.985	0.207	0.244	-0.001	-0.005	-0.030	0.000
8	A	201	LEU	0	-0.009	-0.014	8.284	0.164	0.164	0.000	0.000	0.000	0.000
9	A	202	LEU	0	-0.054	-0.025	5.374	0.116	0.116	0.000	0.000	0.000	0.000
10	A	203	VAL	0	-0.048	-0.019	8.435	0.089	0.089	0.000	0.000	0.000	0.000
11	A	204	VAL	0	-0.042	-0.015	10.817	0.056	0.056	0.000	0.000	0.000	0.000
12	A	205	GLU	-1	-0.842	-0.906	12.664	-0.094	-0.094	0.000	0.000	0.000	0.000
13	A	206	PRO	0	-0.047	-0.023	14.427	0.018	0.018	0.000	0.000	0.000	0.000
14	A	207	GLU	-1	-0.911	-0.943	17.341	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	208	LYS	1	0.764	0.866	19.327	-0.065	-0.065	0.000	0.000	0.000	0.000
16	A	209	LEU	0	-0.026	0.002	21.307	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	210	TYR	0	0.006	-0.002	24.092	0.010	0.010	0.000	0.000	0.000	0.000
18	A	211	ALA	0	0.004	-0.008	28.025	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	212	MET	0	-0.025	0.043	31.418	0.000	0.000	0.000	0.000	0.000	0.000
20	A	223	PRO	0	0.015	-0.010	41.650	0.000	0.000	0.000	0.000	0.000	0.000
21	A	224	ALA	0	-0.001	0.009	38.864	0.001	0.001	0.000	0.000	0.000	0.000
22	A	225	VAL	0	0.061	0.030	37.834	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	226	ALA	0	0.026	0.010	37.867	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	227	THR	0	0.022	0.014	34.494	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	228	LEU	0	0.006	0.014	32.002	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	229	CYS	0	-0.030	0.000	33.179	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	230	ASP	-1	-0.829	-0.926	34.527	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	231	LEU	0	-0.040	-0.033	28.885	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	232	PHE	0	0.026	-0.006	29.426	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	233	ASP	-1	-0.780	-0.878	29.703	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	234	ARG	1	0.859	0.895	28.694	0.023	0.023	0.000	0.000	0.000	0.000
32	A	235	GLU	-1	-0.797	-0.910	24.553	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	236	ILE	0	0.007	0.031	25.240	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	237	VAL	0	-0.014	-0.008	26.426	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	238	VAL	0	-0.012	-0.004	21.485	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	239	THR	0	-0.004	-0.007	21.756	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	240	ILE	0	0.003	0.004	21.903	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	241	SER	0	-0.094	-0.046	22.159	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	242	TRP	0	0.039	0.018	14.947	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	243	ALA	0	0.047	0.016	17.727	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	244	LYS	1	0.931	0.966	18.908	0.137	0.137	0.000	0.000	0.000	0.000
42	A	245	SER	0	-0.032	-0.015	16.044	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	246	ILE	0	-0.001	0.011	14.164	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	247	PRO	0	-0.033	-0.023	11.588	0.035	0.035	0.000	0.000	0.000	0.000
45	A	248	GLY	0	0.071	0.035	14.888	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	249	PHE	0	0.015	0.015	17.877	0.035	0.035	0.000	0.000	0.000	0.000
47	A	250	SER	0	-0.019	-0.030	19.772	0.031	0.031	0.000	0.000	0.000	0.000
48	A	251	SER	0	-0.123	-0.050	20.998	0.011	0.011	0.000	0.000	0.000	0.000
49	A	252	LEU	0	0.038	0.036	22.387	0.013	0.013	0.000	0.000	0.000	0.000
50	A	253	SER	0	0.051	0.037	24.812	0.005	0.005	0.000	0.000	0.000	0.000
51	A	254	LEU	0	0.032	-0.010	27.735	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	255	SER	0	-0.001	-0.030	29.461	0.001	0.001	0.000	0.000	0.000	0.000
53	A	256	ASP	-1	-0.737	-0.858	27.011	-0.151	-0.151	0.000	0.000	0.000	0.000
54	A	257	GLN	0	-0.095	-0.051	24.242	0.003	0.003	0.000	0.000	0.000	0.000
55	A	258	MET	0	-0.039	-0.026	26.526	0.004	0.004	0.000	0.000	0.000	0.000
56	A	259	SER	0	0.043	0.025	29.512	0.009	0.009	0.000	0.000	0.000	0.000
57	A	260	VAL	0	0.007	0.023	23.237	0.007	0.007	0.000	0.000	0.000	0.000
58	A	261	LEU	0	-0.010	-0.008	23.570	0.007	0.007	0.000	0.000	0.000	0.000
59	A	262	GLN	0	-0.013	-0.030	26.610	0.008	0.008	0.000	0.000	0.000	0.000
60	A	263	SER	0	-0.029	-0.009	28.617	0.006	0.006	0.000	0.000	0.000	0.000
61	A	264	VAL	0	-0.007	0.011	23.534	0.005	0.005	0.000	0.000	0.000	0.000
62	A	265	TRP	0	0.018	0.008	25.019	0.004	0.004	0.000	0.000	0.000	0.000
63	A	266	MET	0	-0.007	0.012	25.682	0.005	0.005	0.000	0.000	0.000	0.000
64	A	267	GLU	-1	-0.847	-0.914	23.797	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	268	VAL	0	0.003	0.000	20.058	0.006	0.006	0.000	0.000	0.000	0.000
66	A	269	LEU	0	-0.001	0.014	21.921	0.007	0.007	0.000	0.000	0.000	0.000
67	A	270	VAL	0	0.004	-0.017	24.264	0.011	0.011	0.000	0.000	0.000	0.000
68	A	271	LEU	0	0.002	-0.004	18.101	0.013	0.013	0.000	0.000	0.000	0.000
69	A	272	GLY	0	-0.008	0.005	20.345	0.012	0.012	0.000	0.000	0.000	0.000
70	A	273	VAL	0	0.002	0.005	21.389	0.015	0.015	0.000	0.000	0.000	0.000
71	A	274	ALA	0	0.001	0.004	22.523	0.013	0.013	0.000	0.000	0.000	0.000
72	A	275	GLN	0	0.003	-0.005	16.561	0.011	0.011	0.000	0.000	0.000	0.000
73	A	276	ARG	1	0.779	0.875	20.054	0.030	0.030	0.000	0.000	0.000	0.000
74	A	277	SER	0	-0.001	-0.016	22.105	0.007	0.007	0.000	0.000	0.000	0.000
75	A	278	LEU	0	-0.055	-0.003	18.581	0.008	0.008	0.000	0.000	0.000	0.000
76	A	279	PRO	0	-0.040	-0.018	21.131	0.009	0.009	0.000	0.000	0.000	0.000
77	A	280	LEU	0	-0.020	0.016	23.585	0.004	0.004	0.000	0.000	0.000	0.000
78	A	281	GLN	0	-0.044	-0.046	27.052	0.008	0.008	0.000	0.000	0.000	0.000
79	A	282	ASP	-1	-0.882	-0.929	29.815	0.046	0.046	0.000	0.000	0.000	0.000
80	A	283	GLU	-1	-0.890	-0.950	30.190	0.048	0.048	0.000	0.000	0.000	0.000
81	A	284	LEU	0	-0.043	-0.018	28.544	0.001	0.001	0.000	0.000	0.000	0.000
82	A	285	ALA	0	0.033	0.014	25.831	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	286	PHE	0	0.022	-0.005	26.268	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	287	ALA	0	0.003	0.000	26.465	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	288	GLU	-1	-0.827	-0.894	22.177	0.058	0.058	0.000	0.000	0.000	0.000
86	A	289	ASP	-1	-0.847	-0.909	26.338	0.020	0.020	0.000	0.000	0.000	0.000
87	A	290	LEU	0	-0.061	-0.036	29.597	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	291	VAL	0	0.004	-0.001	29.003	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	292	LEU	0	-0.047	-0.016	31.603	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	293	ASP	-1	-0.768	-0.869	33.646	0.026	0.026	0.000	0.000	0.000	0.000
91	A	294	GLU	-1	-0.888	-0.977	35.160	0.019	0.019	0.000	0.000	0.000	0.000
92	A	295	GLU	-1	-0.988	-0.979	36.554	0.017	0.017	0.000	0.000	0.000	0.000
93	A	296	GLY	0	0.053	0.009	38.979	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	297	ALA	0	-0.026	-0.010	35.832	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	298	ARG	1	0.849	0.899	37.713	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	299	ALA	0	0.002	0.010	41.086	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	300	ALA	0	-0.089	-0.043	38.790	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	301	GLY	0	-0.019	-0.020	40.711	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	302	LEU	0	-0.032	-0.019	35.410	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	303	GLY	0	0.010	0.006	38.432	0.000	0.000	0.000	0.000	0.000	0.000
101	A	304	GLU	-1	-0.802	-0.904	38.017	0.010	0.010	0.000	0.000	0.000	0.000
102	A	305	LEU	0	-0.013	0.004	34.010	0.000	0.000	0.000	0.000	0.000	0.000
103	A	306	GLY	0	0.043	0.021	33.457	0.000	0.000	0.000	0.000	0.000	0.000
104	A	307	ALA	0	0.088	0.054	33.038	0.003	0.003	0.000	0.000	0.000	0.000
105	A	308	ALA	0	-0.098	-0.049	33.134	0.001	0.001	0.000	0.000	0.000	0.000
106	A	309	LEU	0	0.015	-0.005	28.435	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	310	LEU	0	0.053	0.028	28.490	0.003	0.003	0.000	0.000	0.000	0.000
108	A	311	GLN	0	-0.093	-0.031	29.173	0.003	0.003	0.000	0.000	0.000	0.000
109	A	312	LEU	0	-0.008	-0.007	23.769	0.003	0.003	0.000	0.000	0.000	0.000
110	A	313	VAL	0	0.025	0.021	24.645	0.004	0.004	0.000	0.000	0.000	0.000
111	A	314	ARG	1	0.940	0.971	24.628	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	315	ARG	1	0.822	0.924	24.327	0.003	0.003	0.000	0.000	0.000	0.000
113	A	316	LEU	0	0.013	-0.005	19.600	0.008	0.008	0.000	0.000	0.000	0.000
114	A	317	GLN	0	-0.011	-0.012	20.804	0.012	0.012	0.000	0.000	0.000	0.000
115	A	318	ALA	0	-0.047	-0.011	22.376	0.021	0.021	0.000	0.000	0.000	0.000
116	A	319	LEU	0	-0.057	-0.029	18.878	0.015	0.015	0.000	0.000	0.000	0.000
117	A	320	ARG	1	0.875	0.938	17.885	-0.153	-0.153	0.000	0.000	0.000	0.000
118	A	321	LEU	0	-0.010	0.014	14.979	0.032	0.032	0.000	0.000	0.000	0.000
119	A	322	GLU	-1	-0.836	-0.899	10.526	0.612	0.612	0.000	0.000	0.000	0.000
120	A	323	ARG	1	0.950	0.973	10.049	-0.095	-0.095	0.000	0.000	0.000	0.000
121	A	324	GLU	-1	-0.825	-0.933	5.721	0.329	0.329	0.000	0.000	0.000	0.000
122	A	325	GLU	-1	-0.710	-0.782	8.507	0.070	0.070	0.000	0.000	0.000	0.000
123	A	326	TYR	0	-0.005	-0.002	11.449	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	327	VAL	0	-0.002	-0.006	9.150	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	328	LEU	0	0.010	0.014	8.385	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	329	LEU	0	-0.035	-0.010	11.886	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	330	LYS	1	0.838	0.906	15.206	0.118	0.118	0.000	0.000	0.000	0.000
128	A	331	ALA	0	0.003	0.002	13.830	0.003	0.003	0.000	0.000	0.000	0.000
129	A	332	LEU	0	-0.012	-0.007	15.455	0.005	0.005	0.000	0.000	0.000	0.000
130	A	333	ALA	0	-0.018	-0.020	17.226	0.012	0.012	0.000	0.000	0.000	0.000
131	A	334	LEU	0	-0.036	-0.012	18.595	0.009	0.009	0.000	0.000	0.000	0.000
132	A	335	ALA	0	0.001	-0.009	18.503	0.008	0.008	0.000	0.000	0.000	0.000
133	A	336	ASN	0	-0.030	-0.012	20.473	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	337	SER	0	-0.009	0.001	22.878	0.019	0.019	0.000	0.000	0.000	0.000
135	A	338	ASP	-1	-0.839	-0.898	25.843	-0.124	-0.124	0.000	0.000	0.000	0.000
136	A	339	SER	0	-0.054	-0.026	28.995	0.013	0.013	0.000	0.000	0.000	0.000
137	A	340	VAL	0	-0.008	-0.022	31.050	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	341	HIS	0	-0.029	-0.020	33.120	0.000	0.000	0.000	0.000	0.000	0.000
139	A	342	ILE	0	-0.050	-0.008	27.219	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	343	GLU	-1	-0.922	-0.937	30.750	-0.118	-0.118	0.000	0.000	0.000	0.000
141	A	344	ASP	-1	-0.882	-0.948	27.963	-0.189	-0.189	0.000	0.000	0.000	0.000
142	A	345	ALA	0	-0.008	-0.025	27.153	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	346	GLU	-1	-0.922	-0.956	26.284	-0.183	-0.183	0.000	0.000	0.000	0.000
144	A	347	ALA	0	-0.019	0.003	23.743	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	348	VAL	0	-0.014	-0.018	22.124	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	349	GLU	-1	-0.841	-0.891	21.454	-0.212	-0.212	0.000	0.000	0.000	0.000
147	A	350	GLN	0	0.000	0.000	19.211	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	351	LEU	0	-0.036	-0.013	16.025	-0.051	-0.051	0.000	0.000	0.000	0.000
149	A	352	ARG	1	0.821	0.891	16.592	0.161	0.161	0.000	0.000	0.000	0.000
150	A	353	GLU	-1	-0.932	-0.981	17.013	-0.320	-0.320	0.000	0.000	0.000	0.000
151	A	354	ALA	0	-0.006	0.016	13.642	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	355	LEU	0	-0.021	-0.017	11.971	-0.118	-0.118	0.000	0.000	0.000	0.000
153	A	356	HIS	0	-0.026	-0.012	12.452	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	357	GLU	-1	-0.896	-0.952	11.374	-0.555	-0.555	0.000	0.000	0.000	0.000
155	A	358	ALA	0	-0.011	-0.003	8.440	-0.096	-0.096	0.000	0.000	0.000	0.000
156	A	359	LEU	0	-0.044	-0.020	8.092	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	360	LEU	0	-0.038	-0.026	9.879	0.160	0.160	0.000	0.000	0.000	0.000
158	A	361	GLU	-1	-0.854	-0.930	6.124	-2.327	-2.327	0.000	0.000	0.000	0.000
159	A	362	TYR	0	-0.103	-0.072	4.566	0.045	0.174	-0.001	-0.008	-0.120	0.000
160	A	363	GLH	0	-0.053	-0.076	6.344	0.470	0.470	0.000	0.000	0.000	0.000
161	A	364	ALA	0	-0.123	-0.040	7.785	0.149	0.149	0.000	0.000	0.000	0.000
162	A	365	GLY	0	-0.046	-0.012	7.014	0.024	0.024	0.000	0.000	0.000	0.000
163	A	374	GLU	-1	-0.725	-0.834	11.462	-0.094	-0.094	0.000	0.000	0.000	0.000
164	A	375	ARG	1	0.966	0.953	13.501	0.135	0.135	0.000	0.000	0.000	0.000
165	A	376	ARG	1	0.823	0.894	14.766	-0.145	-0.145	0.000	0.000	0.000	0.000
166	A	377	ARG	1	0.737	0.825	13.815	-0.212	-0.212	0.000	0.000	0.000	0.000
167	A	378	ALA	0	0.100	0.052	13.843	0.001	0.001	0.000	0.000	0.000	0.000
168	A	379	GLY	0	0.038	0.022	15.423	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	380	ARG	1	0.894	0.938	18.964	-0.079	-0.079	0.000	0.000	0.000	0.000
170	A	381	LEU	0	0.046	0.039	14.083	0.000	0.000	0.000	0.000	0.000	0.000
171	A	382	LEU	0	0.066	0.045	17.568	0.001	0.001	0.000	0.000	0.000	0.000
172	A	383	LEU	0	-0.035	-0.019	19.995	0.002	0.002	0.000	0.000	0.000	0.000
173	A	384	THR	0	-0.091	-0.054	20.730	0.008	0.008	0.000	0.000	0.000	0.000
174	A	385	LEU	0	0.076	0.034	19.643	0.004	0.004	0.000	0.000	0.000	0.000
175	A	386	PRO	0	-0.015	0.000	23.427	0.001	0.001	0.000	0.000	0.000	0.000
176	A	387	LEU	0	-0.031	-0.011	26.489	0.002	0.002	0.000	0.000	0.000	0.000
177	A	388	LEU	0	0.022	0.038	21.603	0.006	0.006	0.000	0.000	0.000	0.000
178	A	389	ARG	1	0.842	0.880	25.547	0.108	0.108	0.000	0.000	0.000	0.000
179	A	390	GLN	0	-0.017	-0.010	27.733	0.007	0.007	0.000	0.000	0.000	0.000
180	A	391	THR	0	-0.043	-0.044	28.162	0.005	0.005	0.000	0.000	0.000	0.000
181	A	392	ALA	0	0.030	0.013	27.473	0.003	0.003	0.000	0.000	0.000	0.000
182	A	393	GLY	0	0.036	0.017	29.541	0.000	0.000	0.000	0.000	0.000	0.000
183	A	394	LYS	1	0.876	0.933	32.836	0.019	0.019	0.000	0.000	0.000	0.000
184	A	395	VAL	0	0.029	0.004	30.594	0.003	0.003	0.000	0.000	0.000	0.000
185	A	396	LEU	0	0.021	0.017	31.522	0.002	0.002	0.000	0.000	0.000	0.000
186	A	397	ALA	0	0.006	-0.003	34.603	0.001	0.001	0.000	0.000	0.000	0.000
187	A	398	HIS	0	-0.034	-0.006	36.795	0.004	0.004	0.000	0.000	0.000	0.000
188	A	399	PHE	0	0.032	-0.015	34.643	0.002	0.002	0.000	0.000	0.000	0.000
189	A	400	TYR	0	-0.007	-0.013	37.960	0.001	0.001	0.000	0.000	0.000	0.000
190	A	401	GLY	0	0.013	-0.005	39.732	0.000	0.000	0.000	0.000	0.000	0.000
191	A	402	VAL	0	-0.036	-0.020	39.667	0.002	0.002	0.000	0.000	0.000	0.000
192	A	403	LYS	1	0.833	0.928	40.407	0.040	0.040	0.000	0.000	0.000	0.000
193	A	404	LEU	0	-0.067	-0.028	42.826	0.000	0.000	0.000	0.000	0.000	0.000
194	A	405	GLU	-1	-0.845	-0.910	44.820	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	406	GLY	0	-0.020	0.005	46.117	0.001	0.001	0.000	0.000	0.000	0.000
196	A	407	LYS	1	0.757	0.859	46.869	0.012	0.012	0.000	0.000	0.000	0.000
197	A	408	VAL	0	-0.012	0.004	40.727	0.001	0.001	0.000	0.000	0.000	0.000
198	A	409	PRO	0	-0.015	0.007	41.977	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	410	MET	0	0.007	-0.010	38.132	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	411	HIS	0	-0.037	-0.025	36.209	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	412	LYS	1	0.843	0.936	34.340	0.054	0.054	0.000	0.000	0.000	0.000
202	A	413	LEU	0	0.039	0.013	30.423	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	414	PHE	0	0.074	0.015	32.515	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	415	LEU	0	-0.013	-0.006	34.578	0.000	0.000	0.000	0.000	0.000	0.000
205	A	416	GLU	-1	-0.978	-0.988	35.046	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	417	MET	0	-0.006	-0.024	29.249	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	418	LEU	0	-0.073	-0.032	33.961	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	419	GLU	-1	-0.840	-0.905	35.867	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	420	ALA	0	-0.077	0.002	34.351	-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)