FMO DATABASE

FMODB ID: XRG8P

Calculation Name: 2Z4B-B-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: B

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2017-06-23

Reference:

DOI:

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
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3049927.026937
FMO2-HF: Nuclear repulsion	2953264.482454
FMO2-HF: Total energy	-96662.544482
FMO2-MP2: Total energy	-96933.522687

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.
-112.941	-93.407	84.695	-34.053	-70.177	0.086

Interactive mode: IFIE and PIEDA for fragment #235(B:81:DC8)

Summations of interaction energy for fragment #235(B:81: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.
-112.941	-93.407	84.695	-34.053	-70.177	-0.086

Interaction energy analysis for fragmet #235(B:81:DC8)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.083 / q_NPA : -0.105

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	B	264	SER	1	0.871	0.920	27.931	0.127	0.127	0.000	0.000	0.000	0.000
2	B	265	PRO	0	0.129	0.059	26.090	-0.009	-0.009	0.000	0.000	0.000	0.000
3	B	266	GLU	-1	-0.877	-0.933	25.507	-0.056	-0.056	0.000	0.000	0.000	0.000
4	B	267	GLN	0	0.041	0.001	25.976	0.001	0.001	0.000	0.000	0.000	0.000
5	B	268	LEU	0	-0.023	0.019	21.990	-0.010	-0.010	0.000	0.000	0.000	0.000
6	B	269	VAL	0	0.035	0.006	21.020	-0.015	-0.015	0.000	0.000	0.000	0.000
7	B	270	LEU	0	-0.008	-0.004	20.816	-0.005	-0.005	0.000	0.000	0.000	0.000
8	B	271	THR	0	-0.004	-0.010	21.093	-0.009	-0.009	0.000	0.000	0.000	0.000
9	B	272	LEU	0	-0.035	-0.025	17.015	-0.027	-0.027	0.000	0.000	0.000	0.000
10	B	273	LEU	0	-0.017	-0.013	16.671	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	274	GLU	-1	-0.936	-0.970	16.953	-0.202	-0.202	0.000	0.000	0.000	0.000
12	B	275	ALA	0	-0.086	-0.030	16.296	-0.036	-0.036	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.842	-0.907	12.045	-0.384	-0.384	0.000	0.000	0.000	0.000
14	B	277	PRO	0	-0.021	-0.010	8.687	-0.025	-0.025	0.000	0.000	0.000	0.000
15	B	278	PRO	0	-0.011	0.011	10.725	0.130	0.130	0.000	0.000	0.000	0.000
16	B	279	HIS	0	0.025	0.000	9.258	-0.251	-0.251	0.000	0.000	0.000	0.000
17	B	280	VAL	0	0.014	0.013	6.220	0.083	0.083	0.000	0.000	0.000	0.000
18	B	281	LEU	0	0.035	0.016	8.056	0.081	0.081	0.000	0.000	0.000	0.000
19	B	282	ILE	0	0.018	0.019	6.675	-0.053	-0.053	0.000	0.000	0.000	0.000
20	B	283	SER	0	-0.071	-0.035	9.201	0.096	0.096	0.000	0.000	0.000	0.000
21	B	284	ARG	1	0.914	0.933	12.904	-0.475	-0.475	0.000	0.000	0.000	0.000
22	B	285	PRO	0	0.145	0.209	14.262	-0.085	-0.085	0.000	0.000	0.000	0.000
23	B	286	SER	0	-0.107	-0.163	13.531	-0.049	-0.049	0.000	0.000	0.000	0.000
24	B	287	ALA	0	0.005	-0.021	14.175	0.020	0.020	0.000	0.000	0.000	0.000
25	B	288	PRO	0	0.046	0.018	11.997	0.055	0.055	0.000	0.000	0.000	0.000
26	B	289	PHE	0	-0.029	-0.009	10.028	0.110	0.110	0.000	0.000	0.000	0.000
27	B	290	THR	0	0.021	0.011	11.606	0.177	0.177	0.000	0.000	0.000	0.000
28	B	291	GLU	-1	-0.910	-0.965	13.944	0.448	0.448	0.000	0.000	0.000	0.000
29	B	292	ALA	0	-0.009	-0.003	9.055	-0.029	-0.029	0.000	0.000	0.000	0.000
30	B	293	SER	0	-0.016	-0.013	8.947	0.241	0.241	0.000	0.000	0.000	0.000
31	B	294	MET	0	0.004	0.007	5.117	-0.041	-0.041	0.000	0.000	0.000	0.000
32	B	295	MET	0	0.024	0.026	2.646	-2.277	-0.560	3.036	-1.064	-3.689	0.012
33	B	296	MET	0	0.021	0.059	4.187	-1.541	-1.192	0.001	-0.051	-0.298	0.000
34	B	297	SER	0	-0.002	-0.028	6.400	-0.644	-0.644	0.000	0.000	0.000	0.000
35	B	298	LEU	0	0.030	0.013	2.318	-6.475	-1.991	1.623	-1.548	-4.559	0.014
36	B	299	THR	0	0.003	-0.024	2.786	-9.530	-4.893	0.717	-2.055	-3.298	-0.022
37	B	300	LYS	1	0.885	0.952	3.521	0.375	0.560	0.014	0.040	-0.239	0.000
38	B	301	LEU	0	-0.099	-0.044	2.555	-0.500	1.150	0.656	-0.565	-1.740	0.003
39	B	302	ALA	0	0.052	0.018	2.374	-2.777	-1.127	1.086	-0.781	-1.955	0.002
40	B	303	ASP	-1	-0.879	-0.942	3.716	-0.905	-0.716	0.031	-0.028	-0.192	0.001
41	B	304	LYS	1	0.888	0.939	6.857	1.417	1.417	0.000	0.000	0.000	0.000
42	B	305	GLU	-1	-0.848	-0.905	1.561	-37.300	-46.344	26.047	-11.448	-5.556	-0.104
43	B	306	LEU	0	0.019	0.017	5.953	0.785	0.785	0.000	0.000	0.000	0.000
44	B	307	VAL	0	0.057	0.037	8.320	0.343	0.343	0.000	0.000	0.000	0.000
45	B	308	HIS	0	-0.038	-0.030	8.756	0.372	0.372	0.000	0.000	0.000	0.000
46	B	309	MET	0	-0.050	0.010	7.292	0.316	0.316	0.000	0.000	0.000	0.000
47	B	310	ILE	0	0.057	0.030	9.932	0.221	0.221	0.000	0.000	0.000	0.000
48	B	311	SER	0	-0.047	-0.032	13.327	0.154	0.154	0.000	0.000	0.000	0.000
49	B	312	TRP	0	-0.034	-0.021	11.895	0.084	0.084	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.046	0.017	13.696	0.093	0.093	0.000	0.000	0.000	0.000
51	B	314	LYS	1	0.919	0.958	15.479	0.551	0.551	0.000	0.000	0.000	0.000
52	B	315	LYS	1	0.924	0.971	16.047	0.533	0.533	0.000	0.000	0.000	0.000
53	B	316	ILE	0	-0.009	0.014	15.562	0.050	0.050	0.000	0.000	0.000	0.000
54	B	317	PRO	0	-0.014	-0.019	19.594	0.002	0.002	0.000	0.000	0.000	0.000
55	B	318	GLY	0	0.045	0.016	23.406	0.004	0.004	0.000	0.000	0.000	0.000
56	B	319	PHE	0	-0.008	0.002	18.029	0.000	0.000	0.000	0.000	0.000	0.000
57	B	320	VAL	0	0.027	-0.003	21.345	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-1.002	-0.988	23.290	-0.199	-0.199	0.000	0.000	0.000	0.000
59	B	322	LEU	0	-0.056	-0.018	21.808	0.020	0.020	0.000	0.000	0.000	0.000
60	B	323	SER	0	0.045	0.031	25.739	-0.011	-0.011	0.000	0.000	0.000	0.000
61	B	324	LEU	0	0.062	0.016	22.922	-0.015	-0.015	0.000	0.000	0.000	0.000
62	B	325	PHE	0	0.008	0.001	22.618	-0.031	-0.031	0.000	0.000	0.000	0.000
63	B	326	ASP	-1	-0.726	-0.859	21.813	-0.344	-0.344	0.000	0.000	0.000	0.000
64	B	327	GLN	0	-0.087	-0.051	20.103	-0.060	-0.060	0.000	0.000	0.000	0.000
65	B	328	VAL	0	0.064	0.027	17.932	-0.052	-0.052	0.000	0.000	0.000	0.000
66	B	329	ARG	1	0.886	0.986	16.919	0.306	0.306	0.000	0.000	0.000	0.000
67	B	330	LEU	0	-0.057	-0.027	16.315	-0.052	-0.052	0.000	0.000	0.000	0.000
68	B	331	LEU	0	0.002	-0.011	13.367	-0.069	-0.069	0.000	0.000	0.000	0.000
69	B	332	GLU	-1	-0.860	-0.916	12.282	-0.711	-0.711	0.000	0.000	0.000	0.000
70	B	333	SER	0	-0.070	-0.039	11.587	-0.078	-0.078	0.000	0.000	0.000	0.000
71	B	334	CYS	0	-0.050	-0.009	11.197	-0.105	-0.105	0.000	0.000	0.000	0.000
72	B	335	TRP	0	0.040	0.013	4.128	-0.653	-0.267	0.000	-0.015	-0.371	0.000
73	B	336	MET	0	0.037	0.021	2.255	-3.594	-2.209	4.656	-1.187	-4.855	-0.003
74	B	337	GLU	-1	-0.832	-0.930	4.657	-0.998	-0.856	-0.001	-0.007	-0.135	0.000
75	B	338	VAL	0	-0.015	-0.004	6.586	0.286	0.286	0.000	0.000	0.000	0.000
76	B	339	LEU	0	0.003	0.012	2.542	-2.477	-0.186	3.026	-1.339	-3.978	0.008
77	B	340	MET	0	-0.020	0.000	2.227	-2.492	0.747	2.726	-1.266	-4.699	-0.011
78	B	341	MET	0	-0.014	-0.002	3.525	0.813	0.855	0.008	0.089	-0.140	0.000
79	B	342	GLY	0	-0.012	-0.009	5.690	0.129	0.129	0.000	0.000	0.000	0.000
80	B	343	LEU	0	-0.021	-0.002	2.908	-1.676	-0.125	0.161	-0.472	-1.240	0.003
81	B	344	MET	0	-0.026	-0.018	4.885	-0.407	-0.311	-0.001	-0.007	-0.088	0.000
82	B	345	TRP	0	-0.002	-0.001	7.786	-0.101	-0.101	0.000	0.000	0.000	0.000
83	B	346	ARG	1	0.851	0.928	2.754	-3.688	-2.422	0.241	-0.560	-0.947	0.005
84	B	347	SER	0	-0.010	0.000	7.914	0.100	0.100	0.000	0.000	0.000	0.000
85	B	348	ILE	0	-0.030	0.002	10.540	-0.037	-0.037	0.000	0.000	0.000	0.000
86	B	349	ASP	-1	-0.907	-0.953	13.052	0.430	0.430	0.000	0.000	0.000	0.000
87	B	350	HIS	0	-0.072	-0.034	14.003	-0.042	-0.042	0.000	0.000	0.000	0.000
88	B	351	PRO	0	0.004	-0.005	14.175	0.187	0.187	0.000	0.000	0.000	0.000
89	B	352	GLY	0	-0.002	0.005	12.956	-0.051	-0.051	0.000	0.000	0.000	0.000
90	B	353	LYS	1	0.949	0.967	11.376	-1.018	-1.018	0.000	0.000	0.000	0.000
91	B	354	LEU	0	0.017	0.010	5.107	0.021	0.021	0.000	0.000	0.000	0.000
92	B	355	ILE	0	-0.008	-0.008	8.443	0.068	0.068	0.000	0.000	0.000	0.000
93	B	356	PHE	0	0.065	0.019	2.412	-4.530	-0.661	1.639	-1.257	-4.250	0.013
94	B	357	ALA	0	0.006	-0.003	4.320	-1.550	-1.392	0.000	-0.018	-0.140	0.000
95	B	358	PRO	0	-0.018	-0.014	6.922	0.377	0.377	0.000	0.000	0.000	0.000
96	B	359	ASP	-1	-0.836	-0.895	10.053	0.352	0.352	0.000	0.000	0.000	0.000
97	B	360	LEU	0	-0.077	-0.039	5.605	-0.107	-0.107	0.000	0.000	0.000	0.000
98	B	361	VAL	0	-0.013	-0.009	8.500	0.397	0.397	0.000	0.000	0.000	0.000
99	B	362	LEU	0	0.022	0.024	6.271	0.059	0.059	0.000	0.000	0.000	0.000
100	B	363	ASP	-1	-0.908	-0.955	9.969	1.668	1.668	0.000	0.000	0.000	0.000
101	B	364	ARG	1	0.893	0.934	9.235	-1.113	-1.113	0.000	0.000	0.000	0.000
102	B	365	ASP	-1	-0.916	-0.955	9.711	1.455	1.455	0.000	0.000	0.000	0.000
103	B	366	GLU	-1	-0.830	-0.916	9.880	1.839	1.839	0.000	0.000	0.000	0.000
104	B	367	GLY	0	-0.015	-0.016	7.054	0.284	0.284	0.000	0.000	0.000	0.000
105	B	368	LYS	1	0.850	0.920	7.861	-1.297	-1.297	0.000	0.000	0.000	0.000
106	B	369	CYS	0	-0.069	-0.018	9.791	-0.341	-0.341	0.000	0.000	0.000	0.000
107	B	370	VAL	0	-0.001	-0.003	5.508	-0.285	-0.285	0.000	0.000	0.000	0.000
108	B	371	GLU	-1	-0.886	-0.939	8.375	0.169	0.169	0.000	0.000	0.000	0.000
109	B	372	GLY	0	0.019	-0.004	6.803	-0.565	-0.565	0.000	0.000	0.000	0.000
110	B	373	ILE	0	-0.003	-0.004	2.377	-3.304	-1.268	1.668	-1.218	-2.486	0.013
111	B	374	LEU	0	-0.010	-0.004	5.188	1.185	1.246	-0.001	-0.001	-0.059	0.000
112	B	375	GLU	-1	-0.917	-0.954	7.687	-0.089	-0.089	0.000	0.000	0.000	0.000
113	B	376	ILE	0	0.029	0.007	1.980	-1.774	-1.406	4.191	-1.308	-3.250	0.003
114	B	377	PHE	0	0.001	-0.010	2.653	-3.450	-0.423	0.817	-1.566	-2.278	0.017
115	B	378	ASP	-1	-0.819	-0.902	5.186	0.792	0.834	-0.001	-0.001	-0.040	0.000
116	B	379	MET	0	-0.046	-0.011	7.028	-0.430	-0.430	0.000	0.000	0.000	0.000
117	B	380	LEU	0	0.007	0.008	2.888	-1.659	-0.415	0.308	-0.525	-1.027	0.004
118	B	381	LEU	0	0.018	0.014	7.104	-0.486	-0.486	0.000	0.000	0.000	0.000
119	B	382	ALA	0	-0.009	0.014	9.676	-0.297	-0.297	0.000	0.000	0.000	0.000
120	B	383	THR	0	-0.019	-0.027	10.349	-0.250	-0.250	0.000	0.000	0.000	0.000
121	B	384	THR	0	-0.019	-0.017	9.702	-0.133	-0.133	0.000	0.000	0.000	0.000
122	B	385	SER	0	-0.032	-0.037	11.979	-0.114	-0.114	0.000	0.000	0.000	0.000
123	B	386	ARG	1	0.955	0.994	15.203	-0.344	-0.344	0.000	0.000	0.000	0.000
124	B	387	PHE	0	0.044	0.013	11.163	-0.088	-0.088	0.000	0.000	0.000	0.000
125	B	388	ARG	1	0.890	0.949	14.680	-0.849	-0.849	0.000	0.000	0.000	0.000
126	B	389	GLU	-1	-0.975	-0.987	17.204	0.319	0.319	0.000	0.000	0.000	0.000
127	B	390	LEU	0	-0.075	-0.032	18.146	-0.051	-0.051	0.000	0.000	0.000	0.000
128	B	391	LYS	1	0.976	0.992	19.607	-0.272	-0.272	0.000	0.000	0.000	0.000
129	B	392	LEU	0	-0.028	0.004	13.804	-0.043	-0.043	0.000	0.000	0.000	0.000
130	B	393	GLN	0	-0.030	-0.029	17.839	0.003	0.003	0.000	0.000	0.000	0.000
131	B	394	HIS	0	0.063	0.029	15.435	0.012	0.012	0.000	0.000	0.000	0.000
132	B	395	LYS	1	0.961	0.968	17.169	-0.050	-0.050	0.000	0.000	0.000	0.000
133	B	396	GLU	-1	-0.763	-0.855	18.507	0.065	0.065	0.000	0.000	0.000	0.000
134	B	397	TYR	0	0.041	0.021	9.746	-0.023	-0.023	0.000	0.000	0.000	0.000
135	B	398	LEU	0	-0.037	-0.004	13.997	-0.035	-0.035	0.000	0.000	0.000	0.000
136	B	399	CYS	0	-0.033	-0.009	15.841	-0.048	-0.048	0.000	0.000	0.000	0.000
137	B	400	VAL	0	0.033	0.010	12.751	-0.038	-0.038	0.000	0.000	0.000	0.000
138	B	401	LYS	1	0.848	0.918	9.324	0.345	0.345	0.000	0.000	0.000	0.000
139	B	402	ALA	0	0.046	0.023	12.450	-0.081	-0.081	0.000	0.000	0.000	0.000
140	B	403	MET	0	-0.052	-0.031	15.270	-0.017	-0.017	0.000	0.000	0.000	0.000
141	B	404	ILE	0	-0.015	-0.009	10.015	-0.013	-0.013	0.000	0.000	0.000	0.000
142	B	405	LEU	0	0.014	0.014	13.277	-0.058	-0.058	0.000	0.000	0.000	0.000
143	B	406	LEU	0	-0.036	-0.029	14.067	-0.010	-0.010	0.000	0.000	0.000	0.000
144	B	407	ASN	0	-0.018	-0.009	16.550	0.033	0.033	0.000	0.000	0.000	0.000
145	B	408	SER	0	-0.033	0.002	13.671	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	409	SER	0	0.013	0.006	15.357	-0.014	-0.014	0.000	0.000	0.000	0.000
147	B	410	MET	0	0.038	0.004	18.257	0.039	0.039	0.000	0.000	0.000	0.000
148	B	411	TYR	0	-0.006	0.004	19.509	0.024	0.024	0.000	0.000	0.000	0.000
149	B	412	PRO	0	0.030	-0.015	20.992	0.026	0.026	0.000	0.000	0.000	0.000
150	B	413	LEU	0	-0.037	0.021	22.781	0.020	0.020	0.000	0.000	0.000	0.000
151	B	414	VAL	0	0.020	0.001	25.395	0.023	0.023	0.000	0.000	0.000	0.000
152	B	415	THR	0	0.002	0.008	27.754	-0.011	-0.011	0.000	0.000	0.000	0.000
153	B	416	ALA	0	0.006	0.005	27.246	0.010	0.010	0.000	0.000	0.000	0.000
154	B	417	THR	0	-0.012	-0.023	26.882	0.005	0.005	0.000	0.000	0.000	0.000
155	B	418	GLN	0	-0.066	-0.048	29.773	0.014	0.014	0.000	0.000	0.000	0.000
156	B	419	ASP	-1	-0.892	-0.937	33.476	-0.167	-0.167	0.000	0.000	0.000	0.000
157	B	420	ALA	0	-0.056	-0.033	31.331	0.005	0.005	0.000	0.000	0.000	0.000
158	B	421	ASP	-1	-0.808	-0.900	30.529	-0.236	-0.236	0.000	0.000	0.000	0.000
159	B	422	SER	0	-0.083	-0.071	26.033	0.000	0.000	0.000	0.000	0.000	0.000
160	B	423	SER	0	0.037	0.009	27.038	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	424	ARG	1	0.911	0.963	27.939	0.166	0.166	0.000	0.000	0.000	0.000
162	B	425	LYS	1	0.912	0.961	27.488	0.217	0.217	0.000	0.000	0.000	0.000
163	B	426	LEU	0	0.063	0.031	20.937	0.003	0.003	0.000	0.000	0.000	0.000
164	B	427	ALA	0	0.027	0.010	24.189	0.000	0.000	0.000	0.000	0.000	0.000
165	B	428	HIS	0	-0.053	-0.028	26.402	0.014	0.014	0.000	0.000	0.000	0.000
166	B	429	LEU	0	0.025	0.007	22.109	0.013	0.013	0.000	0.000	0.000	0.000
167	B	430	LEU	0	-0.002	0.006	19.911	0.007	0.007	0.000	0.000	0.000	0.000
168	B	431	ASN	0	-0.001	-0.002	22.813	0.014	0.014	0.000	0.000	0.000	0.000
169	B	432	ALA	0	0.009	0.018	24.947	0.016	0.016	0.000	0.000	0.000	0.000
170	B	433	VAL	0	-0.013	-0.009	18.769	0.017	0.017	0.000	0.000	0.000	0.000
171	B	434	THR	0	0.009	0.004	22.112	0.020	0.020	0.000	0.000	0.000	0.000
172	B	435	ASP	-1	-0.898	-0.944	23.235	-0.087	-0.087	0.000	0.000	0.000	0.000
173	B	436	ALA	0	-0.069	-0.028	22.766	0.018	0.018	0.000	0.000	0.000	0.000
174	B	437	LEU	0	0.040	0.016	19.457	0.020	0.020	0.000	0.000	0.000	0.000
175	B	438	VAL	0	0.019	0.004	22.594	0.023	0.023	0.000	0.000	0.000	0.000
176	B	439	TRP	0	0.003	-0.012	25.439	0.015	0.015	0.000	0.000	0.000	0.000
177	B	440	VAL	0	-0.084	-0.057	21.966	0.014	0.014	0.000	0.000	0.000	0.000
178	B	441	ILE	0	-0.034	-0.018	22.581	0.018	0.018	0.000	0.000	0.000	0.000
179	B	442	ALA	0	0.010	0.017	25.804	0.011	0.011	0.000	0.000	0.000	0.000
180	B	443	LYS	1	0.853	0.940	26.106	0.025	0.025	0.000	0.000	0.000	0.000
181	B	444	SER	0	-0.032	-0.015	26.708	0.009	0.009	0.000	0.000	0.000	0.000
182	B	445	GLY	0	-0.006	0.004	28.627	0.009	0.009	0.000	0.000	0.000	0.000
183	B	446	ILE	0	-0.051	-0.007	27.670	0.001	0.001	0.000	0.000	0.000	0.000
184	B	447	SER	0	0.028	0.007	31.866	-0.011	-0.011	0.000	0.000	0.000	0.000
185	B	448	SER	0	0.093	0.015	32.190	0.001	0.001	0.000	0.000	0.000	0.000
186	B	449	GLN	0	0.014	0.013	32.301	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	450	GLN	0	0.092	0.042	29.638	-0.005	-0.005	0.000	0.000	0.000	0.000
188	B	451	GLN	0	-0.040	-0.019	28.022	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	452	SER	0	0.028	0.016	27.056	-0.007	-0.007	0.000	0.000	0.000	0.000
190	B	453	MET	0	-0.018	-0.004	26.864	-0.007	-0.007	0.000	0.000	0.000	0.000
191	B	454	ARG	1	0.747	0.854	20.974	-0.112	-0.112	0.000	0.000	0.000	0.000
192	B	455	LEU	0	0.037	0.023	22.339	0.005	0.005	0.000	0.000	0.000	0.000
193	B	456	ALA	0	0.025	0.003	21.984	-0.010	-0.010	0.000	0.000	0.000	0.000
194	B	457	ASN	0	-0.026	-0.031	21.424	-0.013	-0.013	0.000	0.000	0.000	0.000
195	B	458	LEU	0	-0.002	-0.006	17.869	0.015	0.015	0.000	0.000	0.000	0.000
196	B	459	LEU	0	-0.011	-0.005	17.159	-0.012	-0.012	0.000	0.000	0.000	0.000
197	B	460	MET	0	-0.004	-0.003	18.010	-0.037	-0.037	0.000	0.000	0.000	0.000
198	B	461	LEU	0	0.002	0.004	14.544	-0.012	-0.012	0.000	0.000	0.000	0.000
199	B	462	LEU	0	0.015	0.021	13.605	-0.011	-0.011	0.000	0.000	0.000	0.000
200	B	463	SER	0	-0.012	0.002	13.403	-0.107	-0.107	0.000	0.000	0.000	0.000
201	B	464	HIS	0	-0.026	-0.015	12.627	-0.095	-0.095	0.000	0.000	0.000	0.000
202	B	465	VAL	0	0.018	0.006	8.227	-0.015	-0.015	0.000	0.000	0.000	0.000
203	B	466	ARG	1	0.916	0.965	8.878	0.380	0.380	0.000	0.000	0.000	0.000
204	B	467	HIS	0	-0.047	-0.023	9.852	-0.366	-0.366	0.000	0.000	0.000	0.000
205	B	468	ALA	0	0.062	0.015	5.887	-0.253	-0.253	0.000	0.000	0.000	0.000
206	B	469	SER	0	0.029	0.000	5.053	-1.441	-1.269	-0.001	-0.007	-0.164	0.000
207	B	470	ASN	0	-0.015	-0.011	5.882	-0.625	-0.625	0.000	0.000	0.000	0.000
208	B	471	LYS	1	0.975	0.988	5.684	0.850	0.850	0.000	0.000	0.000	0.000
209	B	472	GLY	0	0.021	-0.003	2.547	-2.010	-1.371	1.044	-0.721	-0.962	0.000
210	B	473	MET	0	0.013	0.005	2.946	-2.631	-1.199	0.443	-0.141	-1.734	-0.012
211	B	474	GLU	-1	-0.944	-0.960	5.399	-1.148	-1.063	-0.001	-0.007	-0.076	0.000
212	B	475	HIS	0	-0.014	0.003	1.836	-20.078	-23.966	15.024	-5.588	-5.548	-0.052
213	B	476	LEU	0	0.040	0.006	2.124	-2.615	-3.651	15.177	-5.969	-8.173	0.016
214	B	477	LEU	0	-0.010	0.006	2.937	6.924	0.328	0.267	7.020	-0.691	0.002
215	B	478	ASN	0	-0.048	-0.008	5.408	0.865	0.865	0.000	0.000	0.000	0.000
216	B	479	MET	0	0.008	0.008	2.974	-0.722	0.361	0.093	-0.394	-0.782	0.002
217	B	480	LYS	1	0.941	0.969	5.419	0.791	0.823	-0.001	0.000	-0.032	0.000
218	B	481	CYS	0	-0.080	-0.052	7.796	-0.154	-0.154	0.000	0.000	0.000	0.000
219	B	482	LYS	1	0.897	0.931	5.838	-0.434	-0.434	0.000	0.000	0.000	0.000
220	B	483	ASN	0	0.024	0.022	3.740	-0.532	-0.133	0.003	-0.080	-0.323	0.000
221	B	484	VAL	0	-0.015	-0.008	5.873	-0.108	-0.108	0.000	0.000	0.000	0.000
222	B	485	VAL	0	0.012	0.011	7.103	-0.074	-0.074	0.000	0.000	0.000	0.000
223	B	486	PRO	0	0.020	0.023	6.424	0.050	0.050	0.000	0.000	0.000	0.000
224	B	487	VAL	0	0.035	0.002	4.379	-0.297	-0.105	-0.001	-0.008	-0.183	0.000
225	B	488	TYR	0	-0.060	-0.036	7.616	-0.124	-0.124	0.000	0.000	0.000	0.000
226	B	489	ASP	-1	-0.838	-0.926	10.080	-0.345	-0.345	0.000	0.000	0.000	0.000
227	B	490	LEU	0	0.021	0.010	9.660	-0.002	-0.002	0.000	0.000	0.000	0.000
228	B	491	LEU	0	-0.039	-0.020	9.852	-0.057	-0.057	0.000	0.000	0.000	0.000
229	B	492	LEU	0	0.017	0.001	12.484	0.022	0.022	0.000	0.000	0.000	0.000
230	B	493	GLU	-1	-0.977	-0.979	15.573	-0.389	-0.389	0.000	0.000	0.000	0.000
231	B	494	MET	0	-0.083	-0.044	10.617	-0.027	-0.027	0.000	0.000	0.000	0.000
232	B	495	LEU	0	-0.073	-0.034	14.113	0.021	0.021	0.000	0.000	0.000	0.000
233	B	496	ASN	0	-0.088	-0.038	17.688	0.056	0.056	0.000	0.000	0.000	0.000
234	B	497	ALA	-1	-1.007	-0.977	19.290	-0.410	-0.410	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(B:81:DC8)