FMO DATABASE

FMODB ID: X68ZX

Calculation Name: 2Z4B-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: (3as,4r,9br)-2,2-difluoro-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

ligand 3-letter code: DC8

PDB ID: 2Z4B

Chain ID: A

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2017-06-23

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.2017021

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	235
LigandResidueName	DC8
LigandFragmentNumber	235
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3046218.047343
FMO2-HF: Nuclear repulsion	2949555.018545
FMO2-HF: Total energy	-96663.028798
FMO2-MP2: Total energy	-96933.934847

3D Structure

Snapshot

Ligand structure

DC8

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.
-112.815	-106.039	105.799	-42.468	-70.103	0.092

Interactive mode: IFIE and PIEDA for fragment #235(A:80:DC8)

Summations of interaction energy for fragment #235(A:80:DC8)

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.
-112.815	-106.039	105.799	-42.468	-70.103	-0.092

Interaction energy analysis for fragmet #235(A:80:DC8)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.090 / q_NPA : -0.128

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	264	SER	1	0.862	0.919	27.778	0.136	0.136	0.000	0.000	0.000	0.000
2	A	265	PRO	0	0.164	0.070	25.996	-0.008	-0.008	0.000	0.000	0.000	0.000
3	A	266	GLU	-1	-0.869	-0.931	25.337	-0.067	-0.067	0.000	0.000	0.000	0.000
4	A	267	GLN	0	0.058	0.024	25.774	0.007	0.007	0.000	0.000	0.000	0.000
5	A	268	LEU	0	-0.049	-0.016	21.686	-0.010	-0.010	0.000	0.000	0.000	0.000
6	A	269	VAL	0	0.036	0.006	21.051	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	270	LEU	0	-0.002	0.002	20.697	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	271	THR	0	-0.017	-0.015	20.945	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	272	LEU	0	-0.032	-0.023	16.856	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	273	LEU	0	-0.015	-0.009	16.521	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	274	GLU	-1	-0.939	-0.970	16.773	-0.212	-0.212	0.000	0.000	0.000	0.000
12	A	275	ALA	0	-0.086	-0.029	16.156	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	276	GLU	-1	-0.844	-0.904	12.002	-0.393	-0.393	0.000	0.000	0.000	0.000
14	A	277	PRO	0	-0.023	-0.013	8.584	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	278	PRO	0	-0.008	0.013	10.544	0.123	0.123	0.000	0.000	0.000	0.000
16	A	279	HIS	0	0.021	0.000	9.149	-0.242	-0.242	0.000	0.000	0.000	0.000
17	A	280	VAL	0	0.010	0.013	6.121	0.095	0.095	0.000	0.000	0.000	0.000
18	A	281	LEU	0	0.032	0.013	7.960	0.083	0.083	0.000	0.000	0.000	0.000
19	A	282	ILE	0	0.035	0.014	6.612	-0.115	-0.115	0.000	0.000	0.000	0.000
20	A	283	SER	0	-0.034	-0.032	9.308	0.052	0.052	0.000	0.000	0.000	0.000
21	A	284	ARG	1	0.808	0.908	10.726	-0.514	-0.514	0.000	0.000	0.000	0.000
22	A	285	PRO	0	0.066	0.023	13.013	0.001	0.001	0.000	0.000	0.000	0.000
23	A	286	SER	0	-0.009	-0.041	14.192	0.041	0.041	0.000	0.000	0.000	0.000
24	A	287	ALA	0	0.031	0.013	15.119	0.114	0.114	0.000	0.000	0.000	0.000
25	A	288	PRO	0	0.009	0.008	15.946	0.076	0.076	0.000	0.000	0.000	0.000
26	A	289	PHE	0	0.005	0.006	12.013	0.004	0.004	0.000	0.000	0.000	0.000
27	A	290	THR	0	0.019	-0.005	11.716	0.206	0.206	0.000	0.000	0.000	0.000
28	A	291	GLU	-1	-0.894	-0.931	13.628	0.294	0.294	0.000	0.000	0.000	0.000
29	A	292	ALA	0	0.013	0.005	9.425	0.001	0.001	0.000	0.000	0.000	0.000
30	A	293	SER	0	0.010	-0.005	8.719	0.188	0.188	0.000	0.000	0.000	0.000
31	A	294	MET	0	0.030	0.059	4.605	-0.131	0.007	-0.001	-0.005	-0.132	0.000
32	A	295	MET	0	0.006	-0.007	2.575	-1.821	-0.446	3.643	-1.131	-3.887	0.013
33	A	296	MET	0	0.027	0.063	4.196	-1.380	-1.073	0.001	-0.046	-0.262	0.000
34	A	297	SER	0	-0.015	-0.026	6.399	-0.628	-0.628	0.000	0.000	0.000	0.000
35	A	298	LEU	0	0.004	0.010	2.482	-6.613	-1.914	1.424	-1.572	-4.550	0.014
36	A	299	THR	0	0.020	-0.019	2.756	-8.385	-4.224	0.654	-1.824	-2.990	-0.020
37	A	300	LYS	1	0.876	0.953	3.542	0.227	0.398	0.013	0.040	-0.223	0.000
38	A	301	LEU	0	-0.060	-0.037	2.523	-0.734	1.089	0.849	-0.702	-1.970	0.003
39	A	302	ALA	0	0.031	0.022	2.421	-2.765	-1.124	0.815	-0.697	-1.759	0.003
40	A	303	ASP	-1	-0.876	-0.942	3.750	-0.927	-0.705	0.026	-0.035	-0.213	0.000
41	A	304	LYS	1	0.910	0.955	6.778	1.313	1.313	0.000	0.000	0.000	0.000
42	A	305	GLU	-1	-0.840	-0.889	1.422	-38.449	-60.833	47.209	-19.332	-5.494	-0.119
43	A	306	LEU	0	0.025	0.015	5.798	0.789	0.789	0.000	0.000	0.000	0.000
44	A	307	VAL	0	0.050	0.036	8.175	0.341	0.341	0.000	0.000	0.000	0.000
45	A	308	HIS	0	-0.034	-0.030	8.554	0.378	0.378	0.000	0.000	0.000	0.000
46	A	309	MET	0	-0.041	0.008	7.140	0.283	0.283	0.000	0.000	0.000	0.000
47	A	310	ILE	0	0.056	0.029	9.814	0.208	0.208	0.000	0.000	0.000	0.000
48	A	311	SER	0	-0.067	-0.043	13.089	0.148	0.148	0.000	0.000	0.000	0.000
49	A	312	TRP	0	-0.029	-0.019	11.743	0.076	0.076	0.000	0.000	0.000	0.000
50	A	313	ALA	0	0.064	0.026	13.582	0.089	0.089	0.000	0.000	0.000	0.000
51	A	314	LYS	1	0.918	0.964	15.405	0.526	0.526	0.000	0.000	0.000	0.000
52	A	315	LYS	1	0.923	0.967	15.982	0.517	0.517	0.000	0.000	0.000	0.000
53	A	316	ILE	0	-0.011	0.010	15.506	0.046	0.046	0.000	0.000	0.000	0.000
54	A	317	PRO	0	-0.025	-0.026	19.467	0.005	0.005	0.000	0.000	0.000	0.000
55	A	318	GLY	0	0.063	0.029	23.271	0.004	0.004	0.000	0.000	0.000	0.000
56	A	319	PHE	0	0.005	0.006	17.943	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	320	VAL	0	-0.008	-0.014	21.269	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	321	GLU	-1	-0.990	-0.988	23.120	-0.195	-0.195	0.000	0.000	0.000	0.000
59	A	322	LEU	0	-0.045	-0.003	21.609	0.017	0.017	0.000	0.000	0.000	0.000
60	A	323	SER	0	-0.019	-0.009	25.538	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	324	LEU	0	0.069	0.018	22.693	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	325	PHE	0	-0.026	-0.006	22.637	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	326	ASP	-1	-0.733	-0.852	21.910	-0.323	-0.323	0.000	0.000	0.000	0.000
64	A	327	GLN	0	-0.074	-0.047	19.999	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	328	VAL	0	0.055	0.026	17.990	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	329	ARG	1	0.909	0.963	16.923	0.402	0.402	0.000	0.000	0.000	0.000
67	A	330	LEU	0	-0.033	-0.020	16.483	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	331	LEU	0	0.019	-0.014	13.395	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	332	GLU	-1	-0.883	-0.933	12.308	-0.770	-0.770	0.000	0.000	0.000	0.000
70	A	333	SER	0	-0.003	-0.007	11.654	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	334	CYS	0	-0.056	0.000	11.234	-0.100	-0.100	0.000	0.000	0.000	0.000
72	A	335	TRP	0	0.035	0.011	4.118	-0.657	-0.264	0.000	-0.016	-0.377	0.000
73	A	336	MET	0	0.035	0.019	2.327	-3.945	-1.937	3.439	-1.069	-4.378	-0.001
74	A	337	GLU	-1	-0.821	-0.929	4.670	-1.209	-1.043	-0.001	-0.007	-0.158	0.000
75	A	338	VAL	0	-0.019	-0.001	6.605	0.223	0.223	0.000	0.000	0.000	0.000
76	A	339	LEU	0	0.000	0.011	2.474	-2.441	-0.493	4.466	-1.639	-4.775	0.008
77	A	340	MET	0	-0.013	0.006	2.204	-2.928	0.230	3.386	-1.468	-5.076	-0.015
78	A	341	MET	0	-0.005	0.005	3.549	0.887	0.928	0.007	0.077	-0.125	0.000
79	A	342	GLY	0	-0.009	-0.008	5.623	0.158	0.158	0.000	0.000	0.000	0.000
80	A	343	LEU	0	-0.006	-0.003	2.776	-1.681	-0.024	0.205	-0.489	-1.372	0.002
81	A	344	MET	0	-0.033	-0.017	4.744	-0.267	-0.157	-0.001	-0.009	-0.100	0.000
82	A	345	TRP	0	-0.004	-0.003	7.712	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	346	ARG	1	0.845	0.922	2.543	-4.847	-3.376	0.544	-0.756	-1.259	0.008
84	A	347	SER	0	-0.023	-0.016	7.783	0.103	0.103	0.000	0.000	0.000	0.000
85	A	348	ILE	0	-0.037	-0.002	10.444	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	349	ASP	-1	-0.921	-0.958	12.962	0.378	0.378	0.000	0.000	0.000	0.000
87	A	350	HIS	0	-0.060	-0.031	13.981	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	351	PRO	0	0.016	0.002	14.055	0.173	0.173	0.000	0.000	0.000	0.000
89	A	352	GLY	0	-0.021	-0.003	12.891	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	353	LYS	1	0.945	0.965	11.241	-0.871	-0.871	0.000	0.000	0.000	0.000
91	A	354	LEU	0	0.025	0.018	4.978	-0.118	0.002	-0.001	-0.002	-0.118	0.000
92	A	355	ILE	0	0.001	0.000	8.454	0.094	0.094	0.000	0.000	0.000	0.000
93	A	356	PHE	0	0.058	0.023	2.333	-4.299	-0.631	1.922	-1.269	-4.321	0.013
94	A	357	ALA	0	0.009	-0.001	4.344	-1.331	-1.187	0.000	-0.020	-0.124	0.000
95	A	358	PRO	0	-0.038	-0.026	6.917	0.363	0.363	0.000	0.000	0.000	0.000
96	A	359	ASP	-1	-0.878	-0.899	9.978	0.363	0.363	0.000	0.000	0.000	0.000
97	A	360	LEU	0	-0.056	-0.024	5.868	-0.073	-0.073	0.000	0.000	0.000	0.000
98	A	361	VAL	0	-0.016	-0.014	8.576	0.377	0.377	0.000	0.000	0.000	0.000
99	A	362	LEU	0	0.016	0.022	6.061	0.051	0.051	0.000	0.000	0.000	0.000
100	A	363	ASP	-1	-0.901	-0.959	9.685	1.660	1.660	0.000	0.000	0.000	0.000
101	A	364	ARG	1	0.933	0.962	9.061	-0.989	-0.989	0.000	0.000	0.000	0.000
102	A	365	ASP	-1	-0.885	-0.949	9.571	1.433	1.433	0.000	0.000	0.000	0.000
103	A	366	GLU	-1	-0.847	-0.921	9.843	1.759	1.759	0.000	0.000	0.000	0.000
104	A	367	GLY	0	-0.006	-0.011	7.158	0.296	0.296	0.000	0.000	0.000	0.000
105	A	368	LYS	1	0.837	0.912	7.922	-1.260	-1.260	0.000	0.000	0.000	0.000
106	A	369	CYS	0	-0.071	-0.019	9.844	-0.329	-0.329	0.000	0.000	0.000	0.000
107	A	370	VAL	0	-0.015	-0.008	5.636	-0.306	-0.306	0.000	0.000	0.000	0.000
108	A	371	GLU	-1	-0.885	-0.942	8.341	0.172	0.172	0.000	0.000	0.000	0.000
109	A	372	GLY	0	0.022	-0.005	6.925	-0.506	-0.506	0.000	0.000	0.000	0.000
110	A	373	ILE	0	0.006	0.007	2.411	-3.175	-1.112	1.444	-1.154	-2.353	0.012
111	A	374	LEU	0	-0.027	-0.002	5.300	1.063	1.124	-0.001	-0.002	-0.058	0.000
112	A	375	GLU	-1	-0.927	-0.964	7.663	-0.315	-0.315	0.000	0.000	0.000	0.000
113	A	376	ILE	0	0.025	0.004	2.018	-1.886	-1.387	3.751	-1.219	-3.031	0.003
114	A	377	PHE	0	0.000	-0.019	2.571	-3.515	-0.457	1.067	-1.646	-2.479	0.019
115	A	378	ASP	-1	-0.838	-0.920	5.126	0.699	0.754	-0.001	-0.001	-0.053	0.000
116	A	379	MET	0	-0.054	-0.009	7.005	-0.439	-0.439	0.000	0.000	0.000	0.000
117	A	380	LEU	0	0.007	0.013	2.813	-1.747	-0.452	0.432	-0.587	-1.139	0.004
118	A	381	LEU	0	0.012	0.027	7.027	-0.467	-0.467	0.000	0.000	0.000	0.000
119	A	382	ALA	0	-0.009	0.004	9.568	-0.280	-0.280	0.000	0.000	0.000	0.000
120	A	383	THR	0	-0.026	-0.033	10.222	-0.229	-0.229	0.000	0.000	0.000	0.000
121	A	384	THR	0	-0.017	-0.024	9.793	-0.118	-0.118	0.000	0.000	0.000	0.000
122	A	385	SER	0	-0.009	-0.025	11.918	-0.097	-0.097	0.000	0.000	0.000	0.000
123	A	386	ARG	1	0.946	1.003	14.902	-0.264	-0.264	0.000	0.000	0.000	0.000
124	A	387	PHE	0	0.043	-0.002	11.203	-0.075	-0.075	0.000	0.000	0.000	0.000
125	A	388	ARG	1	0.917	0.962	14.657	-0.735	-0.735	0.000	0.000	0.000	0.000
126	A	389	GLU	-1	-0.976	-0.987	17.144	0.304	0.304	0.000	0.000	0.000	0.000
127	A	390	LEU	0	-0.088	-0.032	17.967	-0.046	-0.046	0.000	0.000	0.000	0.000
128	A	391	LYS	1	0.976	0.990	19.538	-0.238	-0.238	0.000	0.000	0.000	0.000
129	A	392	LEU	0	-0.037	0.006	13.725	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	393	GLN	0	-0.039	-0.037	17.741	0.007	0.007	0.000	0.000	0.000	0.000
131	A	394	HIS	0	0.082	0.030	15.259	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	395	LYS	1	0.961	0.972	17.129	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	396	GLU	-1	-0.754	-0.849	18.369	0.027	0.027	0.000	0.000	0.000	0.000
134	A	397	TYR	0	0.035	0.019	9.591	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	398	LEU	0	-0.026	-0.001	13.847	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	399	CYS	0	-0.040	-0.010	15.714	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	400	VAL	0	0.044	0.012	12.698	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	401	LYS	1	0.840	0.912	9.233	0.369	0.369	0.000	0.000	0.000	0.000
139	A	402	ALA	0	0.032	0.018	12.365	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	403	MET	0	-0.038	-0.025	15.197	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	404	ILE	0	-0.028	-0.013	9.979	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	405	LEU	0	0.000	0.006	13.245	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	406	LEU	0	-0.023	-0.018	14.035	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	407	ASN	0	-0.023	-0.010	16.534	0.038	0.038	0.000	0.000	0.000	0.000
145	A	408	SER	0	-0.043	-0.004	13.804	0.024	0.024	0.000	0.000	0.000	0.000
146	A	409	SER	0	0.005	0.003	15.475	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	410	MET	0	0.027	-0.002	18.401	0.037	0.037	0.000	0.000	0.000	0.000
148	A	411	TYR	0	0.019	0.007	19.388	0.012	0.012	0.000	0.000	0.000	0.000
149	A	412	PRO	0	0.042	0.033	20.828	0.021	0.021	0.000	0.000	0.000	0.000
150	A	413	LEU	0	-0.028	0.005	22.758	0.017	0.017	0.000	0.000	0.000	0.000
151	A	414	VAL	0	-0.019	-0.003	25.333	0.020	0.020	0.000	0.000	0.000	0.000
152	A	415	THR	0	-0.008	-0.021	27.986	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	416	ALA	0	-0.026	-0.001	31.099	0.007	0.007	0.000	0.000	0.000	0.000
154	A	417	THR	0	-0.010	-0.020	33.707	0.010	0.010	0.000	0.000	0.000	0.000
155	A	418	GLN	0	-0.032	-0.025	36.074	0.006	0.006	0.000	0.000	0.000	0.000
156	A	419	ASP	-1	-0.818	-0.890	34.294	-0.161	-0.161	0.000	0.000	0.000	0.000
157	A	420	ALA	0	0.030	0.018	31.812	0.001	0.001	0.000	0.000	0.000	0.000
158	A	421	ASP	-1	-0.824	-0.898	31.382	-0.194	-0.194	0.000	0.000	0.000	0.000
159	A	422	SER	0	0.007	-0.028	26.344	0.000	0.000	0.000	0.000	0.000	0.000
160	A	423	SER	0	0.028	0.006	27.037	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	424	ARG	1	0.789	0.871	27.886	0.164	0.164	0.000	0.000	0.000	0.000
162	A	425	LYS	1	0.873	0.939	27.379	0.208	0.208	0.000	0.000	0.000	0.000
163	A	426	LEU	0	0.047	0.028	20.870	0.001	0.001	0.000	0.000	0.000	0.000
164	A	427	ALA	0	0.031	0.012	24.172	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	428	HIS	0	-0.042	-0.014	26.316	0.011	0.011	0.000	0.000	0.000	0.000
166	A	429	LEU	0	0.004	-0.006	22.097	0.010	0.010	0.000	0.000	0.000	0.000
167	A	430	LEU	0	0.001	0.005	19.795	0.004	0.004	0.000	0.000	0.000	0.000
168	A	431	ASN	0	0.003	0.001	22.694	0.011	0.011	0.000	0.000	0.000	0.000
169	A	432	ALA	0	0.001	0.015	24.798	0.015	0.015	0.000	0.000	0.000	0.000
170	A	433	VAL	0	-0.015	-0.014	18.711	0.015	0.015	0.000	0.000	0.000	0.000
171	A	434	THR	0	0.006	0.002	22.029	0.016	0.016	0.000	0.000	0.000	0.000
172	A	435	ASP	-1	-0.896	-0.941	23.175	-0.098	-0.098	0.000	0.000	0.000	0.000
173	A	436	ALA	0	-0.070	-0.031	22.732	0.017	0.017	0.000	0.000	0.000	0.000
174	A	437	LEU	0	0.039	0.014	19.343	0.019	0.019	0.000	0.000	0.000	0.000
175	A	438	VAL	0	0.026	0.004	22.471	0.022	0.022	0.000	0.000	0.000	0.000
176	A	439	TRP	0	-0.020	-0.013	25.346	0.014	0.014	0.000	0.000	0.000	0.000
177	A	440	VAL	0	-0.091	-0.060	21.856	0.014	0.014	0.000	0.000	0.000	0.000
178	A	441	ILE	0	-0.028	-0.012	22.576	0.017	0.017	0.000	0.000	0.000	0.000
179	A	442	ALA	0	0.039	0.028	25.733	0.012	0.012	0.000	0.000	0.000	0.000
180	A	443	LYS	1	0.830	0.934	25.781	0.041	0.041	0.000	0.000	0.000	0.000
181	A	444	SER	0	-0.034	-0.024	26.678	0.010	0.010	0.000	0.000	0.000	0.000
182	A	445	GLY	0	-0.015	0.000	28.591	0.010	0.010	0.000	0.000	0.000	0.000
183	A	446	ILE	0	-0.034	0.007	27.644	0.003	0.003	0.000	0.000	0.000	0.000
184	A	447	SER	0	0.024	0.018	31.785	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	448	SER	0	0.109	0.020	32.154	0.001	0.001	0.000	0.000	0.000	0.000
186	A	449	GLN	0	0.009	0.012	32.217	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	450	GLN	0	0.070	0.022	29.634	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	451	GLN	0	-0.041	-0.028	27.974	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	452	SER	0	0.030	0.019	27.006	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	453	MET	0	-0.020	-0.006	26.849	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	454	ARG	1	0.739	0.846	20.917	-0.077	-0.077	0.000	0.000	0.000	0.000
192	A	455	LEU	0	0.048	0.028	22.298	0.001	0.001	0.000	0.000	0.000	0.000
193	A	456	ALA	0	0.027	0.006	21.983	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	457	ASN	0	-0.036	-0.037	21.416	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	458	LEU	0	-0.010	-0.006	17.877	0.010	0.010	0.000	0.000	0.000	0.000
196	A	459	LEU	0	0.006	0.000	17.184	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	460	MET	0	-0.022	-0.012	18.109	-0.037	-0.037	0.000	0.000	0.000	0.000
198	A	461	LEU	0	-0.012	-0.004	14.519	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	462	LEU	0	0.033	0.028	13.479	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	463	SER	0	0.000	0.007	13.412	-0.108	-0.108	0.000	0.000	0.000	0.000
201	A	464	HIS	0	-0.030	-0.016	12.518	-0.098	-0.098	0.000	0.000	0.000	0.000
202	A	465	VAL	0	0.011	0.006	8.170	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	466	ARG	1	0.922	0.964	8.889	0.375	0.375	0.000	0.000	0.000	0.000
204	A	467	HIS	0	-0.040	-0.018	9.860	-0.329	-0.329	0.000	0.000	0.000	0.000
205	A	468	ALA	0	0.040	-0.001	5.739	-0.238	-0.238	0.000	0.000	0.000	0.000
206	A	469	SER	0	0.038	0.003	4.940	-1.437	-1.255	-0.001	-0.008	-0.173	0.000
207	A	470	ASN	0	-0.012	-0.008	5.883	-0.528	-0.528	0.000	0.000	0.000	0.000
208	A	471	LYS	1	0.959	0.982	5.645	0.894	0.894	0.000	0.000	0.000	0.000
209	A	472	GLY	0	0.020	-0.004	2.593	-1.906	-1.225	0.850	-0.657	-0.874	0.000
210	A	473	MET	0	0.002	0.001	3.004	-2.299	-0.844	0.328	-0.227	-1.556	-0.009
211	A	474	GLU	-1	-0.931	-0.956	5.541	-0.990	-0.990	0.000	0.000	0.000	0.000
212	A	475	HIS	0	0.002	0.016	1.827	-19.182	-23.562	15.206	-5.514	-5.312	-0.051
213	A	476	LEU	0	0.049	0.014	2.150	-2.651	-3.091	13.831	-5.554	-7.836	0.017
214	A	477	LEU	0	-0.066	-0.042	2.952	6.294	0.258	0.259	6.362	-0.584	0.003
215	A	478	ASN	0	0.000	0.019	5.572	0.796	0.796	0.000	0.000	0.000	0.000
216	A	479	MET	0	-0.050	-0.019	3.356	-0.124	0.483	0.021	-0.192	-0.436	0.001
217	A	480	LYS	1	0.913	0.964	5.349	0.546	0.615	-0.001	-0.001	-0.067	0.000
218	A	481	CYS	0	-0.026	-0.022	8.156	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	482	LYS	1	0.918	0.960	5.227	-0.532	-0.532	0.000	0.000	0.000	0.000
220	A	483	ASN	0	-0.007	0.001	3.061	-0.122	0.269	0.016	-0.090	-0.317	0.000
221	A	484	VAL	0	-0.008	-0.018	6.467	0.003	0.003	0.000	0.000	0.000	0.000
222	A	485	VAL	0	0.007	0.003	7.638	-0.092	-0.092	0.000	0.000	0.000	0.000
223	A	486	PRO	0	0.026	0.024	6.902	0.040	0.040	0.000	0.000	0.000	0.000
224	A	487	VAL	0	0.043	0.008	4.423	-0.271	-0.092	-0.001	-0.007	-0.172	0.000
225	A	488	TYR	0	-0.078	-0.037	7.645	-0.123	-0.123	0.000	0.000	0.000	0.000
226	A	489	ASP	-1	-0.841	-0.929	10.074	-0.273	-0.273	0.000	0.000	0.000	0.000
227	A	490	LEU	0	0.016	0.010	9.656	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	491	LEU	0	-0.043	-0.027	9.871	-0.059	-0.059	0.000	0.000	0.000	0.000
229	A	492	LEU	0	-0.003	-0.010	12.482	0.008	0.008	0.000	0.000	0.000	0.000
230	A	493	GLU	-1	-0.958	-0.972	15.565	-0.334	-0.334	0.000	0.000	0.000	0.000
231	A	494	MET	0	-0.080	-0.039	10.524	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	495	LEU	0	-0.081	-0.036	14.412	0.011	0.011	0.000	0.000	0.000	0.000
233	A	496	ASN	0	-0.068	-0.028	17.794	0.034	0.034	0.000	0.000	0.000	0.000
234	A	497	ALA	-1	-1.010	-0.982	18.985	-0.378	-0.378	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(A:80:DC8)