FMO DATABASE

FMODB ID: Q86MY

Calculation Name: 1X76-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile

ligand 3-letter code: 697

PDB ID: 1X76

Chain ID: A

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2020-10-14

Reference:

DOI:

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2962957.244183
FMO2-HF: Nuclear repulsion	2867783.663997
FMO2-HF: Total energy	-95173.580186
FMO2-MP2: Total energy	-95440.24005

3D Structure

Snapshot

Ligand structure

697

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.
-122.6452	-105.6735	80.3273	-39.3425	-57.9565	0.1117

Interactive mode: IFIE and PIEDA for fragment #231(A:201:697 )

Summations of interaction energy for fragment #231(A:201:697 )

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.
-122.647	-105.676	80.323	-39.341	-57.958	-0.095

Interaction energy analysis for fragmet #231(A:201:697 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.095 / q_NPA : ******

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].	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	-0.101	25.855	-0.011	-0.011	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.126	25.244	-0.003	-0.003	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.010	22.304	-0.021	-0.021	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.023	19.918	-0.011	-0.011	0.000	0.000	0.000	0.000
5	A	270	LEU	0	0.009	20.261	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.024	20.840	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.015	16.725	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.017	16.089	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.950	16.544	-0.229	-0.229	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.067	15.666	-0.073	-0.073	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.850	11.018	-0.205	-0.205	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.043	8.231	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.006	10.755	0.135	0.135	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.017	8.784	-0.452	-0.452	0.000	0.000	0.000	0.000
15	A	280	VAL	0	-0.010	6.137	0.159	0.159	0.000	0.000	0.000	0.000
16	A	281	LEU	0	-0.001	7.710	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.003	6.922	-0.321	-0.321	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.077	9.566	0.124	0.124	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.896	11.646	0.228	0.228	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.015	14.036	0.099	0.099	0.000	0.000	0.000	0.000
21	A	286	SER	0	-0.007	16.321	0.038	0.038	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.059	16.616	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.007	15.984	0.042	0.042	0.000	0.000	0.000	0.000
24	A	289	PHE	0	0.021	10.667	-0.126	-0.126	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.010	13.279	0.017	0.017	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.844	8.466	-0.690	-0.690	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.012	8.895	-0.133	-0.133	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.017	10.250	-0.093	-0.093	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.012	7.173	0.013	0.013	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.061	2.231	-1.951	-2.265	4.145	-1.107	-2.725	0.015
31	A	296	MET	0	0.002	5.604	-0.888	-0.888	0.000	0.000	0.000	0.000
32	A	297	SER	0	-0.023	7.450	-0.554	-0.554	0.000	0.000	0.000	0.000
33	A	298	LEU	0	-0.007	2.992	-5.383	-1.454	1.062	-1.074	-3.918	0.012
34	A	299	THR	0	-0.007	2.643	-8.886	-5.961	0.605	-1.395	-2.135	-0.019
35	A	300	LYS	1	0.941	4.580	1.618	1.747	-0.001	-0.010	-0.118	0.000
36	A	301	LEU	0	-0.068	2.161	-0.239	1.284	1.308	-0.698	-2.134	0.002
37	A	302	ALA	0	0.021	2.386	-2.970	-1.121	1.035	-0.904	-1.980	0.000
38	A	303	ASP	-1	-0.859	3.683	-1.228	-1.066	0.037	0.020	-0.219	0.000
39	A	304	LYS	1	0.906	6.706	3.271	3.271	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.783	1.485	-41.737	-55.698	35.289	-15.813	-5.516	-0.125
41	A	306	LEU	0	0.045	5.840	1.249	1.249	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.022	8.245	0.665	0.665	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.046	8.186	0.617	0.617	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.035	6.989	0.479	0.479	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.048	9.762	0.370	0.370	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.072	13.070	0.237	0.237	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.016	11.537	0.146	0.146	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.071	13.572	0.134	0.134	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.919	15.306	0.674	0.674	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.897	16.400	0.609	0.609	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.007	15.221	0.066	0.066	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.031	19.299	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.057	23.119	0.028	0.028	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.042	17.576	0.006	0.006	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.011	21.350	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.966	23.230	-0.175	-0.175	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.093	21.736	0.025	0.025	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.026	25.463	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.035	22.664	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.015	22.914	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.774	22.891	-0.122	-0.122	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.087	19.822	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.047	18.304	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.941	17.746	0.048	0.048	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.057	17.174	0.027	0.027	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.015	12.692	0.058	0.058	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.901	13.088	-0.555	-0.555	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.076	13.153	0.051	0.051	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.060	11.679	0.110	0.110	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.056	4.830	0.226	0.226	0.000	0.000	0.000	0.000
71	A	336	MET	0	0.048	3.251	-1.452	0.468	0.334	-0.457	-1.797	0.004
72	A	337	GLU	-1	-0.886	5.316	1.672	1.672	0.000	0.000	0.000	0.000
73	A	338	VAL	0	-0.032	6.718	0.320	0.320	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.017	2.705	-3.240	-0.334	2.897	-1.474	-4.329	0.012
75	A	340	MET	0	-0.032	2.659	-0.532	2.021	1.441	-1.229	-2.765	-0.011
76	A	341	MET	0	-0.014	3.494	0.493	0.544	0.004	0.126	-0.181	0.000
77	A	342	GLY	0	0.007	5.365	-0.249	-0.249	0.000	0.000	0.000	0.000
78	A	343	LEU	0	0.009	2.583	-2.555	-0.659	0.600	-0.693	-1.804	0.005
79	A	344	MET	0	-0.033	4.478	-0.779	-0.617	0.000	-0.020	-0.142	0.000
80	A	345	TRP	0	-0.013	7.506	-0.324	-0.324	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.785	2.294	-7.085	-5.513	1.446	-1.189	-1.829	0.016
82	A	347	SER	0	-0.002	7.517	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.024	10.208	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.929	12.919	0.762	0.762	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.074	13.151	-0.128	-0.128	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.007	14.082	0.272	0.272	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.022	13.762	-0.131	-0.131	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.953	11.861	-1.074	-1.074	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.013	5.382	-0.031	0.084	-0.001	-0.002	-0.111	0.000
90	A	355	ILE	0	-0.019	8.438	-0.248	-0.248	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.025	2.977	-5.553	-1.267	1.118	-1.344	-4.059	0.017
92	A	357	ALA	0	0.039	4.405	-2.381	-2.244	-0.001	-0.017	-0.119	0.000
93	A	358	PRO	0	-0.019	7.088	0.529	0.529	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.802	10.202	-1.023	-1.023	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.054	5.289	-0.174	-0.174	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.018	8.405	0.516	0.516	0.000	0.000	0.000	0.000
97	A	362	LEU	0	0.003	6.863	-0.183	-0.183	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.813	10.387	1.994	1.994	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.914	9.519	-1.763	-1.763	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.955	10.371	1.423	1.423	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.931	10.791	0.912	0.912	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.009	7.861	-0.080	-0.080	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.894	8.524	-1.363	-1.363	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.105	10.912	-0.260	-0.260	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.040	5.002	-0.342	-0.342	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.898	7.738	-0.322	-0.322	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.038	6.594	-1.040	-1.040	0.000	0.000	0.000	0.000
108	A	373	ILE	0	-0.016	2.399	-2.331	-0.573	2.087	-0.773	-3.072	0.006
109	A	374	LEU	0	-0.037	4.975	3.189	3.261	-0.001	-0.003	-0.069	0.000
110	A	375	GLU	-1	-0.888	7.648	1.790	1.790	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.051	2.672	-1.158	-0.521	2.757	-0.712	-2.681	0.009
112	A	377	PHE	0	0.018	2.973	-1.958	-0.192	0.528	-0.552	-1.742	0.008
113	A	378	ASP	-1	-0.806	5.236	1.730	1.771	-0.001	-0.003	-0.037	0.000
114	A	379	MET	0	-0.105	6.761	-0.661	-0.661	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.023	2.990	-2.262	-1.472	0.462	-0.280	-0.972	0.004
116	A	381	LEU	0	0.020	7.252	-1.206	-1.206	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.020	9.852	-0.688	-0.688	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.008	10.428	-0.592	-0.592	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.014	9.411	-0.397	-0.397	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.038	11.622	-0.391	-0.391	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.956	14.952	-1.335	-1.335	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.044	11.170	-0.248	-0.248	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.908	13.682	-1.866	-1.866	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.979	16.643	0.987	0.987	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.072	17.582	-0.124	-0.124	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.957	19.057	-0.749	-0.749	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.011	13.159	-0.090	-0.090	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.033	17.214	-0.068	-0.068	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.058	13.673	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	395	LYS	1	1.003	16.003	-0.206	-0.206	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.729	17.514	0.564	0.564	0.000	0.000	0.000	0.000
132	A	397	TYR	0	-0.011	9.012	0.082	0.082	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.018	13.399	0.020	0.020	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.041	15.027	-0.055	-0.055	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.038	12.545	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.867	8.849	0.043	0.043	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.015	12.239	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.040	15.256	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.022	10.124	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.019	13.517	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.026	14.534	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.026	17.127	-0.078	-0.078	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.047	14.724	0.016	0.016	0.000	0.000	0.000	0.000
144	A	409	SER	0	-0.005	16.807	-0.064	-0.064	0.000	0.000	0.000	0.000
145	A	410	MET	0	-0.014	19.187	0.055	0.055	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.022	21.966	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.003	23.913	0.031	0.031	0.000	0.000	0.000	0.000
148	A	413	LEU	0	0.035	25.555	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	414	VAL	0	-0.065	27.844	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.022	27.973	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	416	ALA	0	0.005	30.263	0.015	0.015	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.020	28.808	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.006	32.232	0.016	0.016	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.812	29.046	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	420	ALA	0	-0.042	31.547	0.013	0.013	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.969	31.836	-0.097	-0.097	0.000	0.000	0.000	0.000
157	A	422	SER	0	0.047	26.574	0.000	0.000	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.027	27.325	0.012	0.012	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.956	27.625	0.036	0.036	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.920	27.597	0.107	0.107	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.053	21.186	0.005	0.005	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.001	24.248	0.024	0.024	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.017	26.186	0.029	0.029	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.015	21.583	0.018	0.018	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.011	19.890	0.021	0.021	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.041	22.609	0.031	0.031	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.059	24.703	0.017	0.017	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.011	18.541	0.011	0.011	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.040	21.754	0.053	0.053	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.955	22.957	0.179	0.179	0.000	0.000	0.000	0.000
171	A	436	ALA	0	0.000	22.278	0.003	0.003	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.019	19.058	0.013	0.013	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.015	22.089	0.022	0.022	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.027	24.485	0.001	0.001	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.037	21.221	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.014	22.120	0.007	0.007	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.035	25.154	0.000	0.000	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.817	26.962	-0.214	-0.214	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.074	25.812	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.012	27.828	0.002	0.002	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.018	26.914	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.055	30.980	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.087	31.344	0.020	0.020	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.017	31.494	0.032	0.032	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.020	29.104	0.044	0.044	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.018	27.360	0.030	0.030	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.010	26.498	0.016	0.016	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.014	26.385	0.038	0.038	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.751	20.376	-0.561	-0.561	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.021	22.003	0.055	0.055	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.028	21.701	0.037	0.037	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.012	20.925	0.078	0.078	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.017	16.877	0.101	0.101	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.021	16.769	0.093	0.093	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.039	17.837	0.033	0.033	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.013	14.240	0.064	0.064	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.024	12.553	0.225	0.225	0.000	0.000	0.000	0.000
198	A	463	SER	0	-0.010	13.418	0.029	0.029	0.000	0.000	0.000	0.000
199	A	464	HIS	0	0.003	12.539	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.000	8.012	0.460	0.460	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.994	9.093	-0.355	-0.355	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.060	10.467	-0.389	-0.389	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.044	6.031	-0.144	-0.144	0.000	0.000	0.000	0.000
204	A	469	SER	0	-0.003	6.068	0.727	0.727	0.000	0.000	0.000	0.000
205	A	470	ASN	0	0.038	7.825	-0.338	-0.338	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.945	6.921	-1.298	-1.298	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.033	3.717	-1.556	-0.987	0.034	-0.188	-0.415	0.001
208	A	473	MET	0	0.020	4.008	-2.806	-1.890	0.053	-0.187	-0.783	0.000
209	A	474	GLU	-1	-0.949	6.350	-0.877	-0.877	0.000	0.000	0.000	0.000
210	A	475	HIS	0	-0.010	1.772	-24.433	-29.595	17.999	-7.029	-5.808	-0.068
211	A	476	LEU	0	0.045	2.190	-3.031	0.042	2.257	-1.218	-4.112	0.005
212	A	477	LEU	0	0.021	3.461	-0.275	-0.285	0.111	0.305	-0.406	0.003
213	A	478	ASN	0	0.012	6.257	0.491	0.491	0.000	0.000	0.000	0.000
214	A	479	MET	0	-0.025	3.386	-0.214	0.429	0.025	-0.225	-0.443	0.001
215	A	480	LYS	1	0.979	6.301	1.283	1.283	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.057	8.636	0.145	0.145	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.880	8.942	1.247	1.247	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.073	11.012	0.080	0.080	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.001	8.193	0.055	0.055	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.052	5.271	0.077	0.077	0.000	0.000	0.000	0.000
221	A	486	PRO	0	-0.032	8.572	0.051	0.051	0.000	0.000	0.000	0.000
222	A	487	VAL	0	0.027	9.616	-0.193	-0.193	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.012	8.410	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.875	10.903	-1.328	-1.328	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.056	10.722	0.061	0.061	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.010	4.897	-0.092	-0.092	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.102	8.711	0.172	0.172	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.965	10.702	-0.800	-0.800	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.066	9.415	0.163	0.163	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.987	6.673	-0.741	-0.741	0.000	0.000	0.000	0.000
232	A	7	HOH	0	-0.015	2.256	-1.579	-1.541	2.694	-1.196	-1.537	0.008

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Interactive mode: IFIE and PIEDA for fragment #231(A:201:697 )