FMO DATABASE

FMODB ID: KGR33

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	OptH
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	-2420053.201285
FMO2-HF: Nuclear repulsion	2339458.730576
FMO2-HF: Total energy	-80594.470709
FMO2-MP2: Total energy	-80831.28136

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.
-1.083	2.281	1.831	-1.84	-3.355	-0.012

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 : -0.009 / q_NPA : -0.018

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	0.028	0.001	2.654	-2.404	-0.253	0.886	-1.243	-1.795	-0.009
4	A	197	LEU	0	0.041	0.019	4.691	0.142	0.259	-0.001	-0.004	-0.113	0.000
5	A	198	VAL	0	0.025	0.006	3.914	-0.041	0.172	0.001	-0.024	-0.189	0.000
6	A	199	SER	0	0.002	-0.002	2.323	-0.590	0.136	0.947	-0.557	-1.116	-0.003
7	A	200	HIS	0	-0.046	-0.024	5.024	0.148	0.188	-0.001	-0.005	-0.033	0.000
8	A	201	LEU	0	-0.009	-0.016	8.260	0.143	0.143	0.000	0.000	0.000	0.000
9	A	202	LEU	0	-0.045	-0.022	5.425	0.105	0.105	0.000	0.000	0.000	0.000
10	A	203	VAL	0	-0.050	-0.016	8.377	0.072	0.072	0.000	0.000	0.000	0.000
11	A	204	VAL	0	-0.045	-0.017	10.744	0.066	0.066	0.000	0.000	0.000	0.000
12	A	205	GLU	-1	-0.860	-0.929	12.685	-0.099	-0.099	0.000	0.000	0.000	0.000
13	A	206	PRO	0	-0.052	-0.024	14.443	0.003	0.003	0.000	0.000	0.000	0.000
14	A	207	GLU	-1	-0.924	-0.951	17.170	-0.197	-0.197	0.000	0.000	0.000	0.000
15	A	208	LYS	1	0.917	0.955	19.210	0.070	0.070	0.000	0.000	0.000	0.000
16	A	209	LEU	0	-0.002	0.015	21.402	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	210	TYR	0	-0.036	-0.018	24.160	0.005	0.005	0.000	0.000	0.000	0.000
18	A	211	ALA	0	0.000	-0.010	28.124	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	212	MET	0	-0.047	0.023	31.506	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	223	PRO	0	-0.005	-0.024	41.675	0.001	0.001	0.000	0.000	0.000	0.000
21	A	224	ALA	0	0.012	0.022	38.933	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	225	VAL	0	0.052	0.029	37.881	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	226	ALA	0	0.029	0.006	37.891	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	227	THR	0	0.020	0.018	34.416	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	228	LEU	0	0.009	0.012	32.281	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	229	CYS	0	-0.030	-0.004	33.195	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	230	ASP	-1	-0.840	-0.929	34.526	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	231	LEU	0	-0.035	-0.037	28.780	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	232	PHE	0	0.025	-0.004	29.398	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	233	ASP	-1	-0.794	-0.898	29.686	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	234	ARG	1	0.863	0.903	28.756	0.057	0.057	0.000	0.000	0.000	0.000
32	A	235	GLU	-1	-0.829	-0.938	24.987	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	236	ILE	0	0.009	0.024	25.215	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	237	VAL	0	-0.018	-0.008	26.372	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	238	VAL	0	-0.014	-0.007	21.413	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	239	THR	0	0.004	0.001	21.703	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	240	ILE	0	-0.003	0.002	21.907	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	241	SER	0	-0.098	-0.050	22.053	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	242	TRP	0	0.045	0.028	14.806	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	243	ALA	0	0.049	0.016	17.712	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	244	LYS	1	0.922	0.960	18.858	0.134	0.134	0.000	0.000	0.000	0.000
42	A	245	SER	0	-0.034	-0.017	15.991	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	246	ILE	0	0.000	0.012	14.068	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	247	PRO	0	-0.039	-0.024	11.477	0.031	0.031	0.000	0.000	0.000	0.000
45	A	248	GLY	0	0.081	0.040	14.778	0.006	0.006	0.000	0.000	0.000	0.000
46	A	249	PHE	0	0.011	0.023	17.755	0.032	0.032	0.000	0.000	0.000	0.000
47	A	250	SER	0	-0.012	-0.026	19.684	0.024	0.024	0.000	0.000	0.000	0.000
48	A	251	SER	0	-0.128	-0.056	20.875	0.009	0.009	0.000	0.000	0.000	0.000
49	A	252	LEU	0	0.044	0.037	22.296	0.012	0.012	0.000	0.000	0.000	0.000
50	A	253	SER	0	0.074	0.047	24.697	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	254	LEU	0	0.040	-0.006	27.638	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	255	SER	0	0.029	0.018	29.372	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	256	ASP	-1	-0.711	-0.837	27.081	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	257	GLN	0	-0.096	-0.056	24.222	0.000	0.000	0.000	0.000	0.000	0.000
55	A	258	MET	0	-0.043	-0.028	26.454	0.002	0.002	0.000	0.000	0.000	0.000
56	A	259	SER	0	0.030	0.016	29.462	0.006	0.006	0.000	0.000	0.000	0.000
57	A	260	VAL	0	-0.007	0.010	23.193	0.006	0.006	0.000	0.000	0.000	0.000
58	A	261	LEU	0	-0.006	-0.015	23.572	0.005	0.005	0.000	0.000	0.000	0.000
59	A	262	GLN	0	0.003	-0.018	26.582	0.008	0.008	0.000	0.000	0.000	0.000
60	A	263	SER	0	-0.049	0.002	28.319	0.007	0.007	0.000	0.000	0.000	0.000
61	A	264	VAL	0	0.018	0.018	23.537	0.006	0.006	0.000	0.000	0.000	0.000
62	A	265	TRP	0	0.011	-0.001	24.922	0.000	0.000	0.000	0.000	0.000	0.000
63	A	266	MET	0	0.006	0.022	25.617	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	267	GLU	-1	-0.857	-0.930	23.816	0.003	0.003	0.000	0.000	0.000	0.000
65	A	268	VAL	0	0.009	0.004	20.040	0.005	0.005	0.000	0.000	0.000	0.000
66	A	269	LEU	0	-0.019	0.009	21.891	0.001	0.001	0.000	0.000	0.000	0.000
67	A	270	VAL	0	0.003	-0.016	24.260	0.005	0.005	0.000	0.000	0.000	0.000
68	A	271	LEU	0	-0.007	-0.001	17.913	0.009	0.009	0.000	0.000	0.000	0.000
69	A	272	GLY	0	0.001	0.003	20.401	0.006	0.006	0.000	0.000	0.000	0.000
70	A	273	VAL	0	-0.003	0.001	21.406	0.005	0.005	0.000	0.000	0.000	0.000
71	A	274	ALA	0	-0.011	-0.006	22.435	0.006	0.006	0.000	0.000	0.000	0.000
72	A	275	GLN	0	-0.004	-0.006	17.029	0.024	0.024	0.000	0.000	0.000	0.000
73	A	276	ARG	1	0.863	0.933	20.112	0.044	0.044	0.000	0.000	0.000	0.000
74	A	277	SER	0	-0.006	-0.012	22.195	0.000	0.000	0.000	0.000	0.000	0.000
75	A	278	LEU	0	-0.067	-0.007	18.721	0.010	0.010	0.000	0.000	0.000	0.000
76	A	279	PRO	0	-0.047	-0.026	21.231	0.010	0.010	0.000	0.000	0.000	0.000
77	A	280	LEU	0	-0.003	0.020	23.724	0.001	0.001	0.000	0.000	0.000	0.000
78	A	281	GLN	0	-0.007	-0.019	27.165	0.006	0.006	0.000	0.000	0.000	0.000
79	A	282	ASP	-1	-0.948	-0.963	29.927	0.044	0.044	0.000	0.000	0.000	0.000
80	A	283	GLU	-1	-0.920	-0.969	30.278	0.017	0.017	0.000	0.000	0.000	0.000
81	A	284	LEU	0	-0.052	-0.028	28.709	0.003	0.003	0.000	0.000	0.000	0.000
82	A	285	ALA	0	0.040	0.016	25.898	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	286	PHE	0	-0.005	-0.018	26.343	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	287	ALA	0	-0.002	-0.012	26.565	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	288	GLU	-1	-0.913	-0.958	22.257	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	289	ASP	-1	-0.847	-0.902	26.460	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	290	LEU	0	-0.056	-0.034	29.704	0.001	0.001	0.000	0.000	0.000	0.000
88	A	291	VAL	0	0.012	0.001	29.121	0.000	0.000	0.000	0.000	0.000	0.000
89	A	292	LEU	0	-0.048	-0.015	31.708	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	293	ASP	-1	-0.745	-0.851	33.730	0.016	0.016	0.000	0.000	0.000	0.000
91	A	294	GLU	-1	-0.922	-0.988	35.609	0.029	0.029	0.000	0.000	0.000	0.000
92	A	295	GLU	-1	-0.976	-0.979	36.623	0.013	0.013	0.000	0.000	0.000	0.000
93	A	296	GLY	0	0.034	-0.005	39.032	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	297	ALA	0	-0.036	-0.016	35.956	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	298	ARG	1	0.877	0.923	37.769	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	299	ALA	0	-0.003	0.009	41.133	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	300	ALA	0	-0.083	-0.045	38.834	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	301	GLY	0	-0.020	-0.018	40.752	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	302	LEU	0	-0.031	-0.020	35.301	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	303	GLY	0	0.008	0.004	38.445	0.002	0.002	0.000	0.000	0.000	0.000
101	A	304	GLU	-1	-0.836	-0.931	38.225	0.021	0.021	0.000	0.000	0.000	0.000
102	A	305	LEU	0	-0.041	-0.010	34.036	0.003	0.003	0.000	0.000	0.000	0.000
103	A	306	GLY	0	0.058	0.032	33.467	0.002	0.002	0.000	0.000	0.000	0.000
104	A	307	ALA	0	0.098	0.059	33.071	0.004	0.004	0.000	0.000	0.000	0.000
105	A	308	ALA	0	-0.093	-0.047	33.050	0.005	0.005	0.000	0.000	0.000	0.000
106	A	309	LEU	0	0.028	0.001	28.459	0.005	0.005	0.000	0.000	0.000	0.000
107	A	310	LEU	0	0.034	0.024	28.509	0.007	0.007	0.000	0.000	0.000	0.000
108	A	311	GLN	0	-0.088	-0.029	29.208	0.005	0.005	0.000	0.000	0.000	0.000
109	A	312	LEU	0	-0.001	-0.011	23.921	0.010	0.010	0.000	0.000	0.000	0.000
110	A	313	VAL	0	0.031	0.021	24.691	0.011	0.011	0.000	0.000	0.000	0.000
111	A	314	ARG	1	1.008	1.007	24.673	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	315	ARG	1	0.867	0.949	24.391	-0.098	-0.098	0.000	0.000	0.000	0.000
113	A	316	LEU	0	0.014	-0.004	19.682	0.019	0.019	0.000	0.000	0.000	0.000
114	A	317	GLN	0	-0.017	-0.012	20.847	0.021	0.021	0.000	0.000	0.000	0.000
115	A	318	ALA	0	-0.059	-0.019	22.449	0.017	0.017	0.000	0.000	0.000	0.000
116	A	319	LEU	0	-0.092	-0.038	18.889	0.022	0.022	0.000	0.000	0.000	0.000
117	A	320	ARG	1	0.948	0.975	17.691	-0.178	-0.178	0.000	0.000	0.000	0.000
118	A	321	LEU	0	-0.008	0.009	14.989	0.041	0.041	0.000	0.000	0.000	0.000
119	A	322	GLU	-1	-0.835	-0.898	10.813	0.606	0.606	0.000	0.000	0.000	0.000
120	A	323	ARG	1	0.955	0.969	9.981	0.081	0.081	0.000	0.000	0.000	0.000
121	A	324	GLU	-1	-0.831	-0.933	5.598	0.122	0.122	0.000	0.000	0.000	0.000
122	A	325	GLU	-1	-0.707	-0.778	8.540	0.416	0.416	0.000	0.000	0.000	0.000
123	A	326	TYR	0	-0.021	-0.002	11.428	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	327	VAL	0	-0.001	-0.002	8.954	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	328	LEU	0	0.016	0.013	8.273	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	329	LEU	0	-0.029	-0.003	11.776	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	330	LYS	1	0.867	0.936	15.144	0.115	0.115	0.000	0.000	0.000	0.000
128	A	331	ALA	0	0.005	0.001	13.744	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	332	LEU	0	-0.013	-0.014	14.534	0.002	0.002	0.000	0.000	0.000	0.000
130	A	333	ALA	0	-0.036	-0.022	17.069	0.004	0.004	0.000	0.000	0.000	0.000
131	A	334	LEU	0	-0.037	-0.008	18.705	0.001	0.001	0.000	0.000	0.000	0.000
132	A	335	ALA	0	0.001	-0.008	18.457	0.001	0.001	0.000	0.000	0.000	0.000
133	A	336	ASN	0	-0.050	-0.022	20.415	0.007	0.007	0.000	0.000	0.000	0.000
134	A	337	SER	0	-0.025	-0.017	22.701	0.010	0.010	0.000	0.000	0.000	0.000
135	A	338	ASP	-1	-0.827	-0.898	25.680	0.004	0.004	0.000	0.000	0.000	0.000
136	A	339	SER	0	-0.056	-0.027	28.916	0.004	0.004	0.000	0.000	0.000	0.000
137	A	340	VAL	0	-0.002	-0.021	30.989	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	341	HIS	0	-0.037	-0.026	33.093	0.000	0.000	0.000	0.000	0.000	0.000
139	A	342	ILE	0	-0.047	-0.003	26.997	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	343	GLU	-1	-0.978	-1.000	30.767	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	344	ASP	-1	-0.895	-0.952	27.682	-0.072	-0.072	0.000	0.000	0.000	0.000
142	A	345	ALA	0	-0.021	-0.033	27.032	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	346	GLU	-1	-0.914	-0.954	26.166	-0.042	-0.042	0.000	0.000	0.000	0.000
144	A	347	ALA	0	-0.019	0.007	23.610	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	348	VAL	0	-0.017	-0.019	21.996	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	349	GLU	-1	-0.948	-0.968	21.348	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	350	GLN	0	0.004	0.006	18.876	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	351	LEU	0	-0.032	-0.011	15.968	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	352	ARG	1	0.929	0.959	16.486	0.000	0.000	0.000	0.000	0.000	0.000
150	A	353	GLU	-1	-0.940	-0.987	16.922	0.016	0.016	0.000	0.000	0.000	0.000
151	A	354	ALA	0	0.007	0.025	13.437	0.020	0.020	0.000	0.000	0.000	0.000
152	A	355	LEU	0	-0.021	-0.020	11.952	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	356	HIS	0	-0.029	-0.018	12.406	0.072	0.072	0.000	0.000	0.000	0.000
154	A	357	GLU	-1	-0.905	-0.951	11.407	0.268	0.268	0.000	0.000	0.000	0.000
155	A	358	ALA	0	-0.011	-0.010	8.386	0.120	0.120	0.000	0.000	0.000	0.000
156	A	359	LEU	0	-0.056	-0.025	8.104	0.243	0.243	0.000	0.000	0.000	0.000
157	A	360	LEU	0	-0.073	-0.040	9.895	0.189	0.189	0.000	0.000	0.000	0.000
158	A	361	GLU	-1	-0.862	-0.948	6.635	0.310	0.310	0.000	0.000	0.000	0.000
159	A	362	TYR	0	-0.109	-0.070	4.708	0.611	0.728	-0.001	-0.007	-0.109	0.000
160	A	363	GLH	0	-0.078	-0.103	6.363	0.318	0.318	0.000	0.000	0.000	0.000
161	A	364	ALA	0	-0.132	-0.037	8.550	-0.112	-0.112	0.000	0.000	0.000	0.000
162	A	365	GLY	0	-0.053	-0.018	7.613	-0.129	-0.129	0.000	0.000	0.000	0.000
163	A	374	GLU	-1	-0.769	-0.899	11.867	0.588	0.588	0.000	0.000	0.000	0.000
164	A	375	ARG	1	1.014	0.981	13.558	-0.338	-0.338	0.000	0.000	0.000	0.000
165	A	376	ARG	1	0.851	0.948	15.257	-0.592	-0.592	0.000	0.000	0.000	0.000
166	A	377	ARG	1	0.750	0.817	13.723	-0.434	-0.434	0.000	0.000	0.000	0.000
167	A	378	ALA	0	0.100	0.060	13.928	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	379	GLY	0	0.039	0.022	15.439	-0.051	-0.051	0.000	0.000	0.000	0.000
169	A	380	ARG	1	0.888	0.936	18.982	-0.291	-0.291	0.000	0.000	0.000	0.000
170	A	381	LEU	0	0.051	0.038	13.919	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	382	LEU	0	0.058	0.042	17.211	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	383	LEU	0	-0.056	-0.029	20.000	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	384	THR	0	-0.104	-0.063	20.669	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	385	LEU	0	0.071	0.028	19.505	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	386	PRO	0	-0.023	-0.002	23.330	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	387	LEU	0	-0.005	0.004	26.426	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	388	LEU	0	0.014	0.035	21.537	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	389	ARG	1	0.858	0.914	25.557	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	390	GLN	0	-0.047	-0.026	27.640	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	391	THR	0	-0.053	-0.051	28.070	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	392	ALA	0	0.031	0.014	27.445	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	393	GLY	0	0.038	0.016	29.479	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	394	LYS	1	0.911	0.949	32.759	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	395	VAL	0	0.040	0.007	30.471	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	396	LEU	0	0.011	0.010	31.454	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	397	ALA	0	0.007	-0.003	34.544	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	398	HIS	0	-0.041	-0.006	36.798	0.001	0.001	0.000	0.000	0.000	0.000
188	A	399	PHE	0	0.042	-0.011	34.027	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	400	TYR	0	0.025	0.026	37.929	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	401	GLY	0	0.005	-0.013	39.678	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	402	VAL	0	-0.007	0.003	39.342	0.000	0.000	0.000	0.000	0.000	0.000
192	A	403	LYS	1	0.936	0.980	40.393	0.019	0.019	0.000	0.000	0.000	0.000
193	A	404	LEU	0	-0.103	-0.045	42.791	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	405	GLU	-1	-0.915	-0.950	44.666	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	406	GLY	0	-0.022	0.002	46.081	0.000	0.000	0.000	0.000	0.000	0.000
196	A	407	LYS	1	0.856	0.908	46.856	0.008	0.008	0.000	0.000	0.000	0.000
197	A	408	VAL	0	-0.010	0.007	40.786	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	409	PRO	0	-0.022	0.002	41.894	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	410	MET	0	0.028	-0.001	38.197	0.000	0.000	0.000	0.000	0.000	0.000
200	A	411	HIS	0	-0.050	-0.023	36.187	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	412	LYS	1	0.921	0.968	34.109	0.061	0.061	0.000	0.000	0.000	0.000
202	A	413	LEU	0	0.000	0.006	30.394	0.001	0.001	0.000	0.000	0.000	0.000
203	A	414	PHE	0	0.060	0.015	32.704	0.002	0.002	0.000	0.000	0.000	0.000
204	A	415	LEU	0	-0.020	-0.012	34.531	0.003	0.003	0.000	0.000	0.000	0.000
205	A	416	GLU	-1	-0.953	-0.974	35.127	-0.051	-0.051	0.000	0.000	0.000	0.000
206	A	417	MET	0	-0.032	-0.037	29.504	0.001	0.001	0.000	0.000	0.000	0.000
207	A	418	LEU	0	-0.090	-0.035	33.876	0.003	0.003	0.000	0.000	0.000	0.000
208	A	419	GLU	-1	-0.976	-0.994	35.791	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	420	ALA	0	-0.062	0.005	34.209	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)