FMO DATABASE

FMODB ID: JMGY9

Calculation Name: 2YJD-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 4-(2-propan-2-yloxybenzimidazol-1-yl)phenol

ligand 3-letter code: YJD

PDB ID: 2YJD

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	-2964706.70826
FMO2-HF: Nuclear repulsion	2869512.102039
FMO2-HF: Total energy	-95194.606221
FMO2-MP2: Total energy	-95461.277077

3D Structure

Snapshot

Ligand structure

YJD

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.
-83.6586	-58.5112	71.8879	-29.6537	-67.3816	0.0905

Interactive mode: IFIE and PIEDA for fragment #231(A:1498:YJD )

Summations of interaction energy for fragment #231(A:1498:YJD )

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.
-83.652	-58.508	71.887	-29.654	-67.383	-0.071

Interaction energy analysis for fragmet #231(A:1498:YJD )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.071 / q_NPA : -0.080

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	-0.103	-0.059	26.526	0.002	0.002	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.131	0.040	25.779	-0.016	-0.016	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.036	0.039	21.819	-0.017	-0.017	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.004	-0.013	21.063	-0.017	-0.017	0.000	0.000	0.000	0.000
5	A	270	LEU	0	0.004	0.015	20.869	-0.009	-0.009	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.058	0.023	20.721	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.019	-0.012	16.649	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.071	-0.039	16.558	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.933	-0.967	17.712	-0.271	-0.271	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.055	-0.022	16.106	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.869	-0.951	11.587	-0.475	-0.475	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.025	0.004	8.589	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.020	-0.013	10.474	0.091	0.091	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.010	0.003	8.360	-0.242	-0.242	0.000	0.000	0.000	0.000
15	A	280	VAL	0	0.001	0.010	5.987	0.353	0.353	0.000	0.000	0.000	0.000
16	A	281	LEU	0	0.004	0.005	7.884	0.050	0.050	0.000	0.000	0.000	0.000
17	A	282	ILE	0	0.024	0.008	7.404	-0.178	-0.178	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.022	-0.018	9.761	0.037	0.037	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.947	0.961	11.832	0.257	0.257	0.000	0.000	0.000	0.000
20	A	285	PRO	0	0.024	0.019	14.711	0.087	0.087	0.000	0.000	0.000	0.000
21	A	286	SER	0	-0.018	-0.019	17.485	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.040	0.019	16.001	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	288	PRO	0	-0.012	0.007	16.077	0.008	0.008	0.000	0.000	0.000	0.000
24	A	289	PHE	0	-0.022	-0.015	10.027	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.000	-0.002	12.492	0.030	0.030	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.836	-0.921	9.846	0.827	0.827	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.089	0.027	8.874	0.113	0.113	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.006	-0.002	9.046	-0.124	-0.124	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.026	0.017	6.651	-0.121	-0.121	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.074	0.058	2.620	-0.624	0.095	0.610	-0.154	-1.175	0.000
31	A	296	MET	0	-0.014	0.006	4.505	-1.270	-1.138	-0.001	-0.010	-0.122	0.000
32	A	297	SER	0	-0.069	-0.049	6.747	-0.664	-0.664	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.002	0.003	2.463	-5.842	-1.754	2.601	-1.256	-5.434	0.006
34	A	299	THR	0	0.007	0.006	2.140	-6.536	-4.867	3.718	-1.839	-3.548	-0.017
35	A	300	LYS	1	0.918	0.982	3.508	1.866	1.966	0.027	0.168	-0.295	0.000
36	A	301	LEU	0	-0.077	-0.039	2.373	-0.164	1.028	1.345	-0.523	-2.013	0.004
37	A	302	ALA	0	0.053	0.015	2.397	-2.506	-1.226	2.573	-1.215	-2.638	0.000
38	A	303	ASP	-1	-0.829	-0.926	3.922	-1.599	-1.289	0.009	-0.069	-0.251	0.000
39	A	304	LYS	1	0.948	0.966	6.462	3.037	3.037	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.779	-0.873	1.634	-39.221	-43.667	19.808	-9.781	-5.582	-0.104
41	A	306	LEU	0	0.020	0.016	4.500	0.966	1.088	-0.001	-0.004	-0.118	0.000
42	A	307	VAL	0	0.011	0.021	8.203	0.625	0.625	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.028	-0.027	8.306	0.589	0.589	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.019	0.014	6.788	0.462	0.462	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.064	0.040	9.854	0.355	0.355	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.060	-0.043	13.256	0.209	0.209	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.028	-0.020	11.497	0.154	0.154	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.043	0.018	13.590	0.127	0.127	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.925	0.961	15.244	0.693	0.693	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.925	0.972	15.990	0.706	0.706	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.013	0.010	15.154	0.054	0.054	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.032	-0.027	19.138	0.008	0.008	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.079	0.039	22.968	0.024	0.024	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.008	0.003	17.481	0.015	0.015	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.004	-0.014	21.320	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.971	-0.974	23.270	-0.164	-0.164	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.064	-0.015	21.496	0.031	0.031	0.000	0.000	0.000	0.000
58	A	323	SER	0	-0.010	0.009	25.118	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.051	0.011	21.613	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.018	0.012	21.006	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.799	-0.917	20.469	-0.080	-0.080	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.086	-0.048	19.137	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.019	0.008	16.064	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.938	0.991	15.331	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.041	-0.018	15.394	0.039	0.039	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.000	-0.001	12.567	0.039	0.039	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.874	-0.957	11.028	-0.425	-0.425	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.082	-0.030	10.658	0.102	0.102	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.085	-0.032	11.237	0.121	0.121	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.042	0.017	2.641	-0.797	0.038	0.522	-0.189	-1.168	-0.001
71	A	336	MET	0	0.024	0.029	2.060	-2.844	-0.798	2.475	-1.075	-3.446	0.004
72	A	337	GLU	-1	-0.858	-0.954	5.067	0.733	0.889	-0.001	-0.004	-0.151	0.000
73	A	338	VAL	0	-0.012	-0.012	6.469	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.018	0.007	2.621	-3.169	-0.512	3.472	-1.645	-4.484	0.007
75	A	340	MET	0	-0.014	-0.002	2.189	-1.702	-0.295	5.571	-2.159	-4.820	-0.017
76	A	341	MET	0	-0.012	0.005	3.149	1.077	0.709	0.011	0.586	-0.228	0.000
77	A	342	GLY	0	0.015	0.006	5.226	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	343	LEU	0	-0.017	0.005	2.498	-3.269	-0.711	1.850	-1.001	-3.407	0.007
79	A	344	MET	0	-0.017	-0.014	4.371	-0.569	-0.398	0.000	-0.030	-0.141	0.000
80	A	345	TRP	0	-0.033	-0.017	7.184	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.801	0.906	2.458	-4.456	-2.701	0.642	-0.918	-1.479	0.013
82	A	347	SER	0	0.000	0.006	7.611	-0.084	-0.084	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.020	0.011	10.160	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.903	-0.946	12.742	0.272	0.272	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.018	-0.006	13.170	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.037	-0.032	12.952	0.123	0.123	0.000	0.000	0.000	0.000
87	A	352	GLY	0	0.002	0.003	11.699	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.933	0.972	10.088	-0.473	-0.473	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.000	0.001	3.575	-0.324	-0.008	0.005	-0.043	-0.278	0.000
90	A	355	ILE	0	-0.023	-0.022	7.589	-0.091	-0.091	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.042	0.019	2.333	-5.363	-1.389	3.569	-1.691	-5.852	0.021
92	A	357	ALA	0	0.032	0.006	5.174	-1.486	-1.432	-0.001	-0.004	-0.049	0.000
93	A	358	PRO	0	-0.028	-0.013	7.972	0.345	0.345	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.914	-0.947	11.671	-0.358	-0.358	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.083	-0.050	6.400	-0.080	-0.080	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.019	-0.010	8.892	0.221	0.221	0.000	0.000	0.000	0.000
97	A	362	LEU	0	-0.013	0.003	6.275	0.000	0.000	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.885	-0.937	9.031	0.842	0.842	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.936	0.963	8.270	-0.801	-0.801	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.846	-0.925	9.000	0.921	0.921	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.864	-0.939	9.529	0.786	0.786	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.040	0.015	6.854	0.103	0.103	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.797	0.879	7.548	-0.804	-0.804	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.087	-0.030	10.100	-0.172	-0.172	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.004	0.001	5.904	-0.115	-0.115	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.934	-0.957	7.668	0.816	0.816	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.002	-0.006	7.437	0.098	0.098	0.000	0.000	0.000	0.000
108	A	373	ILE	0	0.012	0.016	2.211	-1.274	-0.754	3.819	-0.930	-3.408	0.006
109	A	374	LEU	0	-0.028	-0.018	3.415	-1.402	-0.417	0.023	-0.477	-0.532	-0.004
110	A	375	GLU	-1	-0.898	-0.942	6.047	1.597	1.597	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.052	0.016	2.017	-1.662	-0.778	3.963	-1.209	-3.637	0.001
112	A	377	PHE	0	-0.013	-0.017	2.176	-2.225	-0.413	2.181	-0.950	-3.043	0.002
113	A	378	ASP	-1	-0.856	-0.936	4.109	1.134	1.195	0.001	-0.021	-0.041	0.000
114	A	379	MET	0	-0.053	-0.010	6.615	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.041	0.015	2.301	-1.372	-0.672	1.728	-0.522	-1.906	0.002
116	A	381	LEU	0	0.022	0.032	6.352	-0.323	-0.323	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.005	0.008	8.606	-0.190	-0.190	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.014	-0.026	9.746	-0.173	-0.173	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.020	-0.029	8.863	-0.130	-0.130	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.040	-0.021	11.483	-0.141	-0.141	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.947	0.986	14.021	-0.542	-0.542	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.037	-0.001	10.850	-0.099	-0.099	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.878	0.933	12.754	-0.719	-0.719	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.960	-0.981	16.778	0.401	0.401	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.052	-0.018	17.801	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.952	0.987	19.229	-0.258	-0.258	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.015	0.013	13.208	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.020	-0.016	17.224	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.096	0.043	14.303	0.060	0.060	0.000	0.000	0.000	0.000
130	A	395	LYS	1	0.979	0.973	16.179	0.027	0.027	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.757	-0.851	17.697	0.175	0.175	0.000	0.000	0.000	0.000
132	A	397	TYR	0	-0.004	-0.003	9.107	0.061	0.061	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.037	-0.005	13.311	0.001	0.001	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.053	-0.017	15.073	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.047	0.017	12.234	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.914	0.974	8.836	0.331	0.331	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.004	0.007	11.868	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.041	-0.031	14.878	0.001	0.001	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.006	0.000	9.639	0.005	0.005	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.003	-0.007	13.016	0.016	0.016	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.027	-0.022	13.938	0.007	0.007	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.017	-0.005	16.666	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.058	-0.040	14.235	0.041	0.041	0.000	0.000	0.000	0.000
144	A	409	SER	0	0.104	0.048	16.157	0.019	0.019	0.000	0.000	0.000	0.000
145	A	410	MET	0	-0.067	-0.010	14.649	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.062	0.022	19.646	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	412	PRO	0	-0.044	-0.010	22.546	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	413	LEU	0	0.009	0.006	22.828	0.028	0.028	0.000	0.000	0.000	0.000
149	A	414	VAL	0	0.032	0.010	25.107	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.088	-0.044	28.306	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	416	ALA	0	0.038	0.045	29.005	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.034	-0.068	25.370	0.015	0.015	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.023	0.004	22.477	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.909	-0.962	25.102	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	420	ALA	0	0.029	0.031	25.016	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.855	-0.935	26.286	-0.091	-0.091	0.000	0.000	0.000	0.000
157	A	422	SER	0	-0.143	-0.088	27.553	0.000	0.000	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.093	0.054	27.685	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.950	0.973	27.925	0.044	0.044	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.918	0.969	27.688	0.125	0.125	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.091	0.051	21.011	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.017	0.005	24.079	0.009	0.009	0.000	0.000	0.000	0.000
163	A	428	HIS	0	0.000	0.010	26.071	0.019	0.019	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.027	0.007	21.574	0.007	0.007	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.015	0.013	19.554	0.001	0.001	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.045	-0.032	22.396	0.023	0.023	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.052	0.037	24.576	0.006	0.006	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.016	-0.016	18.170	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.027	-0.020	21.588	0.026	0.026	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.907	-0.953	22.837	0.038	0.038	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.096	-0.041	22.271	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.030	0.001	18.571	0.001	0.001	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.010	0.003	21.983	0.011	0.011	0.000	0.000	0.000	0.000
174	A	439	TRP	0	-0.009	-0.004	24.953	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.042	-0.033	21.294	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.007	0.004	21.776	0.003	0.003	0.000	0.000	0.000	0.000
177	A	442	ALA	0	-0.001	0.003	25.091	0.002	0.002	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.881	0.954	26.908	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.059	-0.011	26.943	0.000	0.000	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.028	0.002	28.855	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.048	-0.014	27.007	0.003	0.003	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.061	0.024	31.228	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.091	0.027	31.483	0.006	0.006	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.015	0.014	31.508	0.012	0.012	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.020	0.000	28.227	0.017	0.017	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.026	-0.007	27.434	0.011	0.011	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.015	0.005	26.375	0.007	0.007	0.000	0.000	0.000	0.000
188	A	453	MET	0	0.019	0.014	26.118	0.022	0.022	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.738	0.847	20.251	-0.195	-0.195	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.030	0.012	21.862	0.025	0.025	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.005	-0.006	21.612	0.020	0.020	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.033	-0.038	20.858	0.047	0.047	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.030	-0.015	16.853	0.050	0.050	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.000	-0.007	16.690	0.043	0.043	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.006	0.004	18.039	0.032	0.032	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.017	-0.005	14.072	0.057	0.057	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.010	0.012	13.485	0.102	0.102	0.000	0.000	0.000	0.000
198	A	463	SER	0	0.004	-0.002	13.366	0.071	0.071	0.000	0.000	0.000	0.000
199	A	464	HIS	0	-0.010	0.004	12.178	0.084	0.084	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.010	0.008	7.878	0.240	0.240	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.932	0.978	8.851	-0.316	-0.316	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.025	-0.005	10.906	0.161	0.161	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.044	0.005	6.490	0.152	0.152	0.000	0.000	0.000	0.000
204	A	469	SER	0	-0.046	-0.029	6.411	0.945	0.945	0.000	0.000	0.000	0.000
205	A	470	ASN	0	0.029	0.008	7.442	0.281	0.281	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.953	0.978	6.432	-1.387	-1.387	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.027	0.013	3.661	-0.324	0.136	0.010	-0.105	-0.365	0.000
208	A	473	MET	0	-0.021	-0.010	4.650	0.236	0.564	-0.001	-0.025	-0.303	0.000
209	A	474	GLU	-1	-0.935	-0.965	6.379	0.819	0.819	0.000	0.000	0.000	0.000
210	A	475	HIS	0	-0.001	-0.017	3.322	-2.230	-1.038	0.055	-0.389	-0.859	-0.004
211	A	476	LEU	0	0.000	0.001	2.037	-0.146	-2.127	5.665	-0.558	-3.126	-0.002
212	A	477	LEU	0	0.041	0.010	4.800	-0.835	-0.742	-0.001	-0.005	-0.087	0.000
213	A	478	ASN	0	-0.056	-0.022	8.514	-0.256	-0.256	0.000	0.000	0.000	0.000
214	A	479	MET	0	0.026	0.002	5.706	-0.250	-0.250	0.000	0.000	0.000	0.000
215	A	480	LYS	1	0.937	0.992	8.039	0.148	0.148	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.069	-0.040	9.302	-0.086	-0.086	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.920	0.963	11.542	-0.604	-0.604	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.076	-0.038	12.090	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	484	VAL	0	0.053	0.044	8.921	-0.087	-0.087	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.033	-0.032	5.056	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	486	PRO	0	-0.040	-0.003	8.271	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	487	VAL	0	-0.024	-0.020	5.021	-0.286	-0.286	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.017	-0.022	6.703	0.265	0.265	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.891	-0.937	8.061	-1.354	-1.354	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.067	0.039	8.738	0.117	0.117	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.040	-0.027	2.315	-0.532	-0.956	2.575	-0.319	-1.833	-0.005
227	A	492	LEU	0	-0.084	-0.041	6.168	0.246	0.246	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.957	-0.977	8.283	-0.704	-0.704	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.092	-0.043	6.896	0.215	0.215	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.941	-0.960	5.393	-0.040	-0.040	0.000	0.000	0.000	0.000
232	A	2014	HOH	0	-0.030	-0.025	2.209	-1.780	-1.993	3.065	-1.288	-1.564	0.010

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Interactive mode: IFIE and PIEDA for fragment #231(A:1498:YJD )