FMO DATABASE

FMODB ID: 1JK5Z

Calculation Name: 1L2J-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: (r,r)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol

Ligand 3-letter code: ETC

Ligand of Interest (LOI): ETC

Structure Source: PDB

PDB ID: 1L2J

Chain ID: A

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2020-10-14

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Water(s) essential for molecular recognition.
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandResidueName	ETC
LigandFragmentNumber	231
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2978147.647373
FMO2-HF: Nuclear repulsion	2882830.642166
FMO2-HF: Total energy	-95317.005207
FMO2-MP2: Total energy	-95584.462188

3D Structure Molmil

Snapshot

Ligand structure

ETC

Ligand Interaction

Ligand binding energy (frag 1-230,232 : frag 231)

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.
-93.7921	-68.4113	68.7842	-28.5374	-65.6276	0.0924

Interactive mode: IFIE and PIEDA for fragment #231(A:600:ETC )

Summations of interaction energy for fragment #231(A:600:ETC )

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.
-93.804	-68.421	68.78	-28.538	-65.629	-0.092

Interaction energy analysis for fragmet #231(A:600:ETC )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.092 / q_NPA : -0.088

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].
1	A	266	GLU	0	-0.088	-0.071	27.289	0.004	0.004	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.098	0.056	26.386	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.090	0.052	22.389	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.001	-0.007	21.621	-0.003	-0.003	0.000	0.000	0.000	0.000
5	A	270	LEU	0	0.017	0.017	21.331	0.003	0.003	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.037	0.005	20.936	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.026	-0.017	17.131	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.066	-0.041	16.956	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.947	-0.964	17.739	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.065	-0.029	16.764	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.949	-0.986	11.638	-0.133	-0.133	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.055	-0.008	9.740	0.009	0.009	0.000	0.000	0.000	0.000
13	A	278	PRO	0	0.002	-0.006	11.142	0.031	0.031	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.003	0.013	8.092	-0.139	-0.139	0.000	0.000	0.000	0.000
15	A	280	VAL	0	0.006	0.003	6.362	0.141	0.141	0.000	0.000	0.000	0.000
16	A	281	LEU	0	-0.006	-0.005	8.030	0.183	0.183	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.066	-0.045	6.776	-0.185	-0.185	0.000	0.000	0.000	0.000
18	A	283	SER	0	0.031	0.029	10.201	0.189	0.189	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.986	0.991	11.490	-0.794	-0.794	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.045	-0.005	10.927	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	286	SER	0	0.006	-0.011	11.674	0.071	0.071	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.012	-0.002	14.038	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.013	0.000	16.012	0.014	0.014	0.000	0.000	0.000	0.000
24	A	289	PHE	0	0.016	0.013	14.880	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	290	THR	0	-0.092	-0.112	12.285	0.059	0.059	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.808	-0.934	8.731	0.489	0.489	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.010	-0.002	8.399	0.123	0.123	0.000	0.000	0.000	0.000
28	A	293	SER	0	0.060	0.083	7.616	0.025	0.025	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.050	0.038	6.012	0.034	0.034	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.058	0.019	3.292	-0.530	0.335	0.053	-0.165	-0.753	0.000
31	A	296	MET	0	-0.014	0.037	3.550	-0.679	-0.148	0.023	-0.210	-0.345	-0.001
32	A	297	SER	0	0.023	-0.008	5.859	-0.327	-0.327	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.009	0.012	2.028	-1.830	-1.941	5.610	-1.372	-4.127	0.006
34	A	299	THR	0	0.026	-0.003	2.257	-5.260	-3.021	3.125	-1.879	-3.485	-0.009
35	A	300	LYS	1	0.918	0.967	2.905	1.748	0.073	0.070	1.940	-0.335	-0.001
36	A	301	LEU	0	-0.051	-0.028	2.677	-0.785	0.717	0.331	-0.395	-1.438	0.002
37	A	302	ALA	0	0.038	0.003	2.129	-3.074	-1.303	2.328	-1.198	-2.900	-0.001
38	A	303	ASP	-1	-0.854	-0.926	3.554	-0.642	-0.460	0.054	0.072	-0.308	0.000
39	A	304	LYS	1	0.957	0.965	6.658	1.127	1.127	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.838	-0.899	1.563	-33.099	-41.091	23.558	-10.611	-4.955	-0.099
41	A	306	LEU	0	0.038	0.024	5.872	0.735	0.735	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.066	0.039	8.139	0.285	0.285	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.082	-0.050	8.498	0.412	0.412	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.025	0.001	8.355	0.223	0.223	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.089	0.053	10.226	0.158	0.158	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.067	-0.031	13.359	0.096	0.096	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.027	-0.019	12.182	0.069	0.069	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.027	0.008	14.041	0.053	0.053	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.937	0.968	15.801	0.254	0.254	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.894	0.959	15.885	0.260	0.260	0.000	0.000	0.000	0.000
51	A	316	ILE	0	0.001	0.013	16.250	0.024	0.024	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.047	-0.046	19.990	0.001	0.001	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.047	0.016	23.788	0.008	0.008	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.037	0.029	17.513	0.001	0.001	0.000	0.000	0.000	0.000
55	A	320	VAL	0	0.003	-0.012	21.561	0.000	0.000	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.968	-0.968	23.504	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.104	-0.045	21.780	0.008	0.008	0.000	0.000	0.000	0.000
58	A	323	SER	0	-0.032	-0.053	25.508	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.045	0.001	22.425	0.001	0.001	0.000	0.000	0.000	0.000
60	A	325	PHE	0	-0.024	-0.002	21.505	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.777	-0.892	20.512	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.075	-0.031	19.549	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.060	0.031	16.250	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.944	0.992	15.606	0.025	0.025	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.054	-0.031	15.638	0.025	0.025	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.018	0.004	13.153	0.024	0.024	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.905	-0.962	11.481	0.040	0.040	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.098	-0.055	10.804	0.088	0.088	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.067	-0.015	10.016	0.011	0.011	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.089	0.037	2.550	-1.492	0.093	0.406	-0.246	-1.744	0.001
71	A	336	MET	0	-0.020	0.025	3.184	-3.586	-0.393	0.682	-0.790	-3.085	0.007
72	A	337	GLU	-1	-0.858	-0.961	3.939	-0.350	0.034	0.002	-0.089	-0.297	0.000
73	A	338	VAL	0	-0.020	-0.007	6.602	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.009	-0.003	2.468	-4.995	-1.571	6.098	-1.996	-7.526	0.012
75	A	340	MET	0	-0.075	-0.016	2.578	-3.859	0.040	1.104	-1.237	-3.767	-0.009
76	A	341	MET	0	-0.013	-0.008	3.760	0.256	0.444	0.007	0.023	-0.218	0.000
77	A	342	GLY	0	0.023	0.015	5.665	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	343	LEU	0	-0.034	-0.007	2.200	-1.441	-0.603	2.986	-0.770	-3.054	0.001
79	A	344	MET	0	-0.019	-0.014	4.628	-0.656	-0.503	-0.001	-0.017	-0.135	0.000
80	A	345	TRP	0	0.024	0.014	7.748	-0.137	-0.137	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.861	0.949	2.425	-6.985	-5.342	0.719	-0.907	-1.455	0.011
82	A	347	SER	0	-0.105	-0.046	7.912	-0.104	-0.104	0.000	0.000	0.000	0.000
83	A	348	ILE	0	0.020	0.031	10.406	-0.081	-0.081	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.923	-0.968	12.620	0.326	0.326	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.053	-0.027	12.801	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	351	PRO	0	0.021	-0.015	12.572	0.091	0.091	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.019	-0.004	11.929	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.956	0.981	9.995	-0.594	-0.594	0.000	0.000	0.000	0.000
89	A	354	LEU	0	-0.012	0.010	3.246	-0.343	-0.012	0.023	-0.059	-0.295	0.000
90	A	355	ILE	0	0.018	-0.022	7.047	0.253	0.253	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.011	0.009	1.978	-3.833	-0.985	3.777	-1.377	-5.247	0.008
92	A	357	ALA	0	0.007	-0.011	4.976	-1.045	-0.943	-0.001	-0.004	-0.097	0.000
93	A	358	PRO	0	-0.025	-0.013	7.704	0.103	0.103	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.897	-0.932	11.414	0.240	0.240	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.049	-0.034	6.184	0.006	0.006	0.000	0.000	0.000	0.000
96	A	361	VAL	0	0.003	0.009	8.803	0.345	0.345	0.000	0.000	0.000	0.000
97	A	362	LEU	0	-0.032	-0.014	5.603	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.765	-0.895	9.222	0.531	0.531	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.866	0.910	9.611	-0.111	-0.111	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.959	-0.986	10.341	0.290	0.290	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.933	-0.981	10.143	0.801	0.801	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.020	0.016	7.957	0.093	0.093	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.833	0.914	8.651	-0.342	-0.342	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.076	0.000	10.298	-0.125	-0.125	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.038	0.019	5.591	-0.057	-0.057	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.950	-0.995	7.385	-0.744	-0.744	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.046	0.020	6.378	-0.536	-0.536	0.000	0.000	0.000	0.000
108	A	373	ILE	0	0.022	0.023	3.010	-2.254	-0.447	0.181	-0.462	-1.527	0.003
109	A	374	LEU	0	-0.016	-0.005	5.373	0.198	0.313	-0.001	-0.001	-0.113	0.000
110	A	375	GLU	-1	-0.851	-0.928	7.326	-1.151	-1.151	0.000	0.000	0.000	0.000
111	A	376	ILE	0	-0.008	0.007	2.532	-1.514	0.164	0.956	-0.396	-2.239	-0.001
112	A	377	PHE	0	0.038	-0.006	3.392	-0.206	0.738	0.036	-0.209	-0.771	-0.001
113	A	378	ASP	-1	-0.873	-0.895	5.381	0.177	0.208	-0.001	-0.001	-0.030	0.000
114	A	379	MET	0	-0.021	-0.017	7.122	0.182	0.182	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.066	0.028	2.700	-0.673	-0.072	0.708	-0.183	-1.126	-0.001
116	A	381	LEU	0	0.024	0.050	6.479	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.045	-0.020	8.710	-0.049	-0.049	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.006	-0.027	9.584	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.005	-0.025	8.491	0.027	0.027	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.036	-0.022	10.768	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.916	0.978	14.116	-0.180	-0.180	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.058	0.019	11.637	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.900	0.954	13.525	-0.480	-0.480	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.961	-0.980	16.504	0.155	0.155	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.055	-0.031	18.402	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.964	0.983	19.425	-0.181	-0.181	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.045	-0.001	13.991	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.010	-0.015	17.769	0.005	0.005	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.088	0.032	14.809	0.040	0.040	0.000	0.000	0.000	0.000
130	A	395	LYS	1	0.975	0.977	16.828	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.756	-0.850	18.593	0.126	0.126	0.000	0.000	0.000	0.000
132	A	397	TYR	0	0.039	0.014	9.449	0.038	0.038	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.005	0.001	14.157	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.043	-0.008	15.685	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.040	0.008	13.500	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.870	0.949	9.508	0.091	0.091	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.030	0.008	13.054	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.053	-0.012	15.809	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.001	0.006	10.285	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	405	LEU	0	-0.025	-0.017	13.288	0.000	0.000	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.027	-0.027	14.108	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.075	-0.029	16.589	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	408	SER	0	0.093	0.068	12.907	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	409	SER	0	-0.009	-0.019	14.580	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	410	MET	0	-0.076	-0.050	16.065	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.042	0.014	19.278	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	412	PRO	0	-0.060	-0.033	21.122	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	413	LEU	0	0.040	0.034	20.357	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	414	VAL	0	-0.039	-0.014	23.572	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	415	THR	0	0.006	0.007	25.278	0.000	0.000	0.000	0.000	0.000	0.000
151	A	416	ALA	0	0.053	0.025	27.710	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	417	THR	0	0.041	-0.002	29.691	0.000	0.000	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.032	-0.015	30.913	0.000	0.000	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.791	-0.878	25.826	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	420	ALA	0	-0.017	0.003	29.036	0.001	0.001	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.908	-0.968	30.787	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	422	SER	0	0.010	0.012	25.461	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.040	0.018	26.057	0.002	0.002	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.890	0.949	26.967	0.023	0.023	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.906	0.955	27.381	0.039	0.039	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.068	0.044	20.622	0.001	0.001	0.000	0.000	0.000	0.000
162	A	427	ALA	0	-0.030	-0.014	24.169	0.004	0.004	0.000	0.000	0.000	0.000
163	A	428	HIS	0	0.001	-0.006	26.092	0.005	0.005	0.000	0.000	0.000	0.000
164	A	429	LEU	0	-0.011	0.012	22.470	0.004	0.004	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.038	0.025	19.866	0.005	0.005	0.000	0.000	0.000	0.000
166	A	431	ASN	0	0.013	0.020	22.814	0.011	0.011	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.035	0.026	25.389	0.004	0.004	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.005	-0.012	19.132	0.005	0.005	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.037	-0.041	22.383	0.013	0.013	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.898	-0.952	23.364	0.023	0.023	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.093	-0.047	23.020	0.004	0.004	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.028	0.013	19.665	0.007	0.007	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.036	0.017	22.698	0.007	0.007	0.000	0.000	0.000	0.000
174	A	439	TRP	0	-0.038	-0.025	26.083	0.003	0.003	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.036	-0.038	22.017	0.001	0.001	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.006	0.005	22.628	0.006	0.006	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.021	0.024	25.833	0.001	0.001	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.841	0.918	28.159	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.041	-0.016	26.489	0.002	0.002	0.000	0.000	0.000	0.000
180	A	445	GLY	0	-0.019	-0.010	28.229	0.003	0.003	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.035	-0.005	27.494	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.069	0.024	31.689	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.051	0.011	32.269	0.003	0.003	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.021	-0.003	32.144	0.004	0.004	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.009	0.005	29.413	0.007	0.007	0.000	0.000	0.000	0.000
186	A	451	GLN	0	0.024	0.022	27.978	0.004	0.004	0.000	0.000	0.000	0.000
187	A	452	SER	0	-0.013	0.002	27.115	0.002	0.002	0.000	0.000	0.000	0.000
188	A	453	MET	0	0.001	0.004	26.113	0.000	0.000	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.727	0.841	21.159	-0.134	-0.134	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.039	0.018	22.340	0.009	0.009	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.022	0.007	22.090	0.004	0.004	0.000	0.000	0.000	0.000
192	A	457	ASN	0	0.015	-0.005	20.912	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.016	-0.011	17.638	0.010	0.010	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.003	-0.003	17.164	0.012	0.012	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.028	0.003	17.852	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	461	LEU	0	0.011	-0.008	14.314	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.032	0.028	12.917	0.009	0.009	0.000	0.000	0.000	0.000
198	A	463	SER	0	0.002	0.001	13.009	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	464	HIS	0	-0.087	-0.034	11.847	-0.037	-0.037	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.039	0.016	7.635	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.978	0.998	8.891	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	467	HIS	0	0.013	0.009	10.616	0.007	0.007	0.000	0.000	0.000	0.000
203	A	468	ALA	0	-0.024	-0.021	6.278	-0.146	-0.146	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.020	-0.022	5.621	-0.303	-0.303	0.000	0.000	0.000	0.000
205	A	470	ASN	0	-0.032	-0.021	6.688	0.220	0.220	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.965	0.993	6.030	1.134	1.134	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.060	0.014	2.825	-1.699	-1.039	0.305	-0.422	-0.544	0.001
208	A	473	MET	0	-0.025	-0.003	3.076	0.303	1.537	0.466	-0.402	-1.299	-0.003
209	A	474	GLU	-1	-0.913	-0.965	5.515	-0.716	-0.663	-0.001	-0.003	-0.049	0.000
210	A	475	HIS	0	-0.053	-0.011	2.174	-13.275	-9.386	2.558	-2.691	-3.755	-0.027
211	A	476	LEU	0	-0.014	-0.022	1.963	-0.049	-3.605	12.080	-1.988	-6.536	0.009
212	A	477	LEU	0	-0.068	-0.013	4.180	-0.615	-0.408	0.006	-0.093	-0.121	0.000
213	A	478	ASN	0	-0.051	-0.053	6.889	-0.362	-0.362	0.000	0.000	0.000	0.000
214	A	479	MET	0	0.061	0.084	3.641	-0.931	-0.293	0.020	-0.157	-0.501	0.001
215	A	480	LYS	1	0.931	0.975	6.769	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	481	CYS	0	0.005	-0.014	9.189	0.043	0.043	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.858	0.943	8.719	-0.261	-0.261	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.046	-0.032	10.218	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.035	-0.018	4.964	0.039	0.039	0.000	0.000	0.000	0.000
220	A	485	VAL	0	0.024	0.023	7.167	0.029	0.029	0.000	0.000	0.000	0.000
221	A	486	PRO	0	0.015	0.002	6.209	-0.136	-0.136	0.000	0.000	0.000	0.000
222	A	487	VAL	0	0.042	-0.005	2.660	-1.377	-0.195	0.513	-0.243	-1.452	-0.001
223	A	488	TYR	0	0.002	0.003	5.678	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.838	-0.926	8.181	-0.090	-0.090	0.000	0.000	0.000	0.000
225	A	490	LEU	0	-0.036	-0.009	6.572	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.035	-0.015	8.493	-0.032	-0.032	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.040	-0.031	10.413	0.011	0.011	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.980	-0.980	13.210	-0.311	-0.311	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.069	-0.019	9.170	-0.062	-0.062	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-1.048	-1.006	13.230	-0.157	-0.157	0.000	0.000	0.000	0.000
232	A	6	HOH	0	0.034	0.024	8.939	0.089	0.089	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #231(A:600:ETC )