FMO DATABASE

FMODB ID: 6327Z

Calculation Name: 1YY4-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 1-chloro-6-(4-hydroxyphenyl)-2-naphthol

ligand 3-letter code: 4NA

PDB ID: 1YY4

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	-2979514.404553
FMO2-HF: Nuclear repulsion	2883972.296999
FMO2-HF: Total energy	-95542.107554
FMO2-MP2: Total energy	-95808.932463

3D Structure

Snapshot

Ligand structure

4NA

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.
-90.1915	-82.8284	94.1978	-35.7141	-65.8468	0.0984

Interactive mode: IFIE and PIEDA for fragment #231(A:201:4NA )

Summations of interaction energy for fragment #231(A:201:4NA )

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.
-90.193	-82.831	94.198	-35.711	-65.844	-0.083

Interaction energy analysis for fragmet #231(A:201:4NA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.086 / q_NPA : -0.099

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	-0.093	-0.052	25.408	-0.016	-0.016	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.135	0.032	24.696	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.024	0.028	21.895	-0.012	-0.012	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.026	-0.002	19.527	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	270	LEU	0	-0.001	0.000	19.665	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.038	0.026	20.253	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.032	-0.011	16.357	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.014	-0.006	15.719	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.950	-0.979	16.265	-0.169	-0.169	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.081	-0.031	15.336	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.847	-0.933	10.891	0.001	0.001	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.052	-0.008	8.189	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.007	-0.002	10.365	0.070	0.070	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.012	0.002	8.376	-0.376	-0.376	0.000	0.000	0.000	0.000
15	A	280	VAL	0	-0.007	-0.002	5.853	0.227	0.227	0.000	0.000	0.000	0.000
16	A	281	LEU	0	0.007	0.009	7.365	-0.164	-0.164	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.012	-0.011	6.747	-0.190	-0.190	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.069	-0.032	9.529	0.167	0.167	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.879	0.937	11.337	0.333	0.333	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.013	-0.011	13.589	0.048	0.048	0.000	0.000	0.000	0.000
21	A	286	SER	0	0.006	-0.003	16.158	0.011	0.011	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.039	0.012	16.300	0.004	0.004	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.008	0.033	15.698	0.017	0.017	0.000	0.000	0.000	0.000
24	A	289	PHE	0	0.025	0.015	10.399	-0.054	-0.054	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.034	0.012	13.252	0.030	0.030	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.855	-0.939	9.023	0.339	0.339	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.044	0.010	8.683	0.115	0.115	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.064	-0.030	9.438	-0.110	-0.110	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.035	0.019	7.218	-0.106	-0.106	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.071	0.032	2.265	-2.902	-2.323	3.987	-1.149	-3.416	0.015
31	A	296	MET	0	-0.026	0.003	4.891	-1.229	-1.032	-0.001	-0.003	-0.193	0.000
32	A	297	SER	0	-0.014	-0.013	6.939	-0.594	-0.594	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.011	0.008	2.816	-5.302	-1.518	1.384	-1.147	-4.021	0.011
34	A	299	THR	0	-0.003	-0.010	2.827	-8.361	-4.615	0.545	-1.732	-2.559	-0.017
35	A	300	LYS	1	0.947	0.981	3.899	1.572	1.780	0.003	-0.023	-0.188	0.000
36	A	301	LEU	0	-0.069	-0.029	2.098	-0.040	1.191	1.910	-0.784	-2.357	0.002
37	A	302	ALA	0	0.029	0.014	2.609	-2.507	-0.673	0.594	-0.671	-1.757	0.001
38	A	303	ASP	-1	-0.832	-0.928	3.972	-0.653	-0.418	0.019	-0.057	-0.197	0.001
39	A	304	LYS	1	0.890	0.947	6.774	2.558	2.558	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.807	-0.884	1.580	-35.067	-46.081	30.227	-12.852	-6.360	-0.113
41	A	306	LEU	0	0.026	0.035	5.706	0.987	0.987	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.028	0.019	8.208	0.404	0.404	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.062	-0.041	8.015	0.466	0.466	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.029	0.009	6.974	0.264	0.264	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.049	0.027	9.743	0.203	0.203	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.056	-0.045	13.104	0.125	0.125	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.012	-0.007	11.406	0.101	0.101	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.098	0.039	13.364	0.060	0.060	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.915	0.964	15.244	0.285	0.285	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.889	0.965	15.687	0.349	0.349	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.022	0.010	14.763	0.026	0.026	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.010	-0.019	18.993	0.001	0.001	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.038	0.006	22.737	0.018	0.018	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.020	0.013	17.468	0.007	0.007	0.000	0.000	0.000	0.000
55	A	320	VAL	0	0.007	-0.008	21.420	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.960	-0.976	23.101	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.097	-0.034	21.363	0.011	0.011	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.009	0.015	25.285	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.057	0.012	22.501	0.009	0.009	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.039	0.018	22.928	0.000	0.000	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.792	-0.900	22.373	0.066	0.066	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.069	-0.037	19.616	0.000	0.000	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.041	0.023	17.974	0.009	0.009	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.919	1.016	17.487	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.059	-0.025	16.616	0.043	0.043	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.026	0.012	12.718	0.065	0.065	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.894	-0.956	12.642	0.115	0.115	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.076	-0.037	13.399	0.084	0.084	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.059	-0.015	11.045	0.090	0.090	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.070	0.022	5.241	0.412	0.412	0.000	0.000	0.000	0.000
71	A	336	MET	0	0.064	0.036	3.890	-1.171	0.679	0.174	-0.409	-1.615	0.003
72	A	337	GLU	-1	-0.927	-0.973	4.700	0.713	0.890	-0.001	-0.005	-0.172	0.000
73	A	338	VAL	0	-0.023	-0.021	5.988	0.020	0.020	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.007	0.014	2.396	-3.125	-1.806	6.920	-2.140	-6.098	0.014
75	A	340	MET	0	-0.059	0.016	2.285	-1.600	-0.945	5.436	-1.753	-4.338	-0.017
76	A	341	MET	0	-0.005	0.003	3.226	0.717	0.480	0.008	0.443	-0.215	0.000
77	A	342	GLY	0	-0.010	-0.011	4.928	-0.310	-0.310	0.000	0.000	0.000	0.000
78	A	343	LEU	0	0.001	0.003	2.489	-3.024	-0.664	0.749	-0.906	-2.203	0.007
79	A	344	MET	0	-0.031	-0.008	4.365	-1.052	-0.883	0.000	-0.027	-0.143	0.000
80	A	345	TRP	0	-0.007	-0.002	7.453	-0.250	-0.250	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.814	0.918	2.385	-7.203	-5.322	1.100	-1.222	-1.759	0.017
82	A	347	SER	0	0.001	-0.006	7.626	-0.176	-0.176	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.023	0.005	10.263	-0.103	-0.103	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.907	-0.942	12.872	0.254	0.254	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.060	-0.029	13.399	-0.071	-0.071	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.010	-0.028	14.303	0.099	0.099	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.012	-0.005	14.742	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.908	0.973	12.513	-0.347	-0.347	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.006	0.013	6.015	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	355	ILE	0	-0.031	-0.024	8.198	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.030	-0.002	2.754	-4.443	-0.560	1.562	-1.214	-4.230	0.018
92	A	357	ALA	0	0.032	0.002	4.240	-2.427	-2.243	0.000	-0.027	-0.156	0.000
93	A	358	PRO	0	-0.022	-0.008	6.925	0.478	0.478	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.823	-0.914	10.243	-1.056	-1.056	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.028	-0.024	5.077	-0.151	-0.151	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.031	-0.011	8.092	0.298	0.298	0.000	0.000	0.000	0.000
97	A	362	LEU	0	0.010	0.009	7.472	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.789	-0.895	11.066	0.690	0.690	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.920	0.956	11.182	-0.447	-0.447	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.953	-0.982	12.029	0.485	0.485	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.907	-0.975	12.422	0.517	0.517	0.000	0.000	0.000	0.000
102	A	367	GLY	0	-0.014	-0.006	9.062	0.082	0.082	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.891	0.937	8.861	-0.428	-0.428	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.097	-0.038	10.860	-0.108	-0.108	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.043	0.033	4.855	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.876	-0.938	7.920	0.041	0.041	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.055	0.028	6.327	-0.412	-0.412	0.000	0.000	0.000	0.000
108	A	373	ILE	0	-0.003	-0.005	2.662	1.184	-2.004	7.842	-1.119	-3.534	0.001
109	A	374	LEU	0	-0.009	0.005	5.221	0.291	0.367	-0.001	-0.005	-0.070	0.000
110	A	375	GLU	-1	-0.878	-0.932	7.875	0.433	0.433	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.004	-0.007	2.431	2.157	-4.048	11.476	-1.538	-3.732	-0.006
112	A	377	PHE	0	0.012	-0.018	4.162	-0.422	-0.005	0.001	-0.053	-0.365	0.000
113	A	378	ASP	-1	-0.838	-0.914	7.047	0.664	0.664	0.000	0.000	0.000	0.000
114	A	379	MET	0	-0.064	-0.006	7.498	-0.062	-0.062	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.009	0.009	3.303	-0.580	-0.063	0.018	-0.072	-0.463	0.000
116	A	381	LEU	0	0.018	0.030	7.794	-0.081	-0.081	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.018	0.001	10.764	-0.114	-0.114	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.005	-0.025	10.379	-0.103	-0.103	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.015	-0.035	9.550	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.080	-0.062	11.647	-0.109	-0.109	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.979	1.010	14.791	-0.456	-0.456	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.025	-0.012	10.955	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.877	0.958	13.812	-0.618	-0.618	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.978	-0.979	16.583	0.297	0.297	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.055	-0.018	17.478	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.962	0.989	18.952	-0.263	-0.263	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.020	0.020	12.561	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.027	-0.037	16.772	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.063	0.032	13.083	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	395	LYS	1	1.000	0.977	15.700	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.744	-0.842	16.949	0.251	0.251	0.000	0.000	0.000	0.000
132	A	397	TYR	0	-0.004	-0.005	8.588	0.097	0.097	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.029	-0.005	12.748	0.041	0.041	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.030	-0.003	14.681	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.044	0.016	11.876	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.897	0.961	8.797	-0.273	-0.273	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.004	0.006	11.615	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.042	-0.035	14.654	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.030	-0.007	9.715	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.022	0.007	13.029	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.037	-0.019	13.973	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	407	ASN	0	0.001	0.001	16.420	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.043	-0.001	14.121	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	409	SER	0	-0.062	-0.044	16.141	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	410	MET	0	0.056	0.008	17.585	0.003	0.003	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.002	0.002	21.364	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.036	-0.010	23.996	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	413	LEU	0	-0.012	0.010	20.830	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	414	VAL	0	-0.032	-0.007	24.581	0.004	0.004	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.020	-0.013	26.569	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	416	ALA	0	-0.001	0.013	29.946	0.002	0.002	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.018	-0.019	30.150	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.021	-0.010	33.022	0.006	0.006	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.956	-0.963	34.709	0.040	0.040	0.000	0.000	0.000	0.000
155	A	420	ALA	0	0.010	-0.018	30.810	0.006	0.006	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.887	-0.929	31.937	0.031	0.031	0.000	0.000	0.000	0.000
157	A	422	SER	0	-0.040	-0.054	26.356	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.055	0.007	26.668	0.002	0.002	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.968	0.998	27.140	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.918	0.971	26.876	0.002	0.002	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.080	0.053	20.505	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.019	0.015	23.719	0.011	0.011	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.021	-0.014	25.591	0.010	0.010	0.000	0.000	0.000	0.000
164	A	429	LEU	0	-0.005	-0.006	21.201	0.002	0.002	0.000	0.000	0.000	0.000
165	A	430	LEU	0	-0.007	-0.018	19.411	0.005	0.005	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.053	-0.030	21.965	0.008	0.008	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.067	0.041	24.034	0.004	0.004	0.000	0.000	0.000	0.000
168	A	433	VAL	0	0.003	-0.005	17.844	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.026	-0.008	21.018	0.022	0.022	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.951	-0.978	22.345	0.092	0.092	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.037	-0.025	21.581	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.015	-0.009	18.316	0.000	0.000	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.020	0.013	21.536	0.004	0.004	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.013	0.010	24.159	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.028	-0.025	20.708	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	441	ILE	0	0.003	0.014	21.735	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.032	0.035	24.757	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.824	0.921	26.542	-0.085	-0.085	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.064	-0.047	25.258	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.006	0.003	27.251	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.033	0.008	26.388	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.044	0.008	30.410	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.088	0.038	30.838	0.008	0.008	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.035	0.008	31.025	0.014	0.014	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.013	-0.015	28.685	0.002	0.002	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.017	-0.003	27.074	0.013	0.013	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.000	0.010	26.191	0.009	0.009	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.028	-0.015	26.074	0.015	0.015	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.781	0.867	19.910	-0.230	-0.230	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.019	0.007	21.569	0.024	0.024	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.024	0.010	21.324	0.020	0.020	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.051	-0.044	20.657	0.009	0.009	0.000	0.000	0.000	0.000
193	A	458	LEU	0	0.004	0.004	16.657	0.036	0.036	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.025	0.007	16.480	0.040	0.040	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.036	-0.015	17.581	0.019	0.019	0.000	0.000	0.000	0.000
196	A	461	LEU	0	0.008	0.002	13.838	0.017	0.017	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.021	0.023	12.829	0.069	0.069	0.000	0.000	0.000	0.000
198	A	463	SER	0	0.008	0.005	13.043	0.040	0.040	0.000	0.000	0.000	0.000
199	A	464	HIS	0	-0.061	-0.031	12.841	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.024	0.004	7.602	0.060	0.060	0.000	0.000	0.000	0.000
201	A	466	ARG	1	1.008	1.003	8.604	-0.391	-0.391	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.071	-0.037	10.553	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.045	-0.003	6.479	0.012	0.012	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.008	-0.017	5.738	0.385	0.385	0.000	0.000	0.000	0.000
205	A	470	ASN	0	0.028	-0.006	7.190	0.290	0.290	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.952	0.986	6.807	-0.498	-0.498	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.067	0.027	3.235	-0.992	-0.372	0.569	-0.421	-0.768	0.002
208	A	473	MET	0	-0.006	0.002	3.986	-0.374	0.163	0.074	0.028	-0.639	-0.001
209	A	474	GLU	-1	-0.956	-0.959	6.265	-0.081	-0.081	0.000	0.000	0.000	0.000
210	A	475	HIS	0	-0.010	-0.010	1.934	-11.582	-14.109	13.526	-4.211	-6.788	-0.041
211	A	476	LEU	0	0.050	0.027	2.252	-2.863	-0.135	3.224	-1.347	-4.605	0.009
212	A	477	LEU	0	0.022	0.000	3.647	-1.034	-0.806	0.055	0.116	-0.399	0.002
213	A	478	ASN	0	-0.006	-0.013	6.017	0.035	0.035	0.000	0.000	0.000	0.000
214	A	479	MET	0	-0.031	-0.024	3.220	-1.235	-0.188	0.072	-0.380	-0.739	0.003
215	A	480	LYS	1	0.967	0.999	6.135	-0.236	-0.236	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.067	-0.040	7.884	-0.073	-0.073	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.876	0.955	9.064	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.066	-0.034	10.566	-0.039	-0.039	0.000	0.000	0.000	0.000
219	A	484	VAL	0	0.017	0.019	8.287	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.056	-0.018	3.895	-0.159	0.017	0.000	-0.023	-0.153	0.000
221	A	486	PRO	0	-0.043	-0.021	7.033	0.028	0.028	0.000	0.000	0.000	0.000
222	A	487	VAL	0	0.028	0.004	8.556	-0.134	-0.134	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.023	-0.005	7.471	-0.090	-0.090	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.875	-0.935	10.421	-0.531	-0.531	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.037	0.017	10.987	0.084	0.084	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.024	-0.032	4.472	-0.144	0.006	-0.001	-0.007	-0.142	0.000
227	A	492	LEU	0	-0.083	-0.047	8.750	0.243	0.243	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.978	-0.976	10.579	-0.154	-0.154	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.045	-0.030	9.939	0.081	0.081	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.976	-0.972	6.781	0.424	0.424	0.000	0.000	0.000	0.000
232	A	24	HOH	0	0.000	0.003	2.400	-1.125	-1.380	2.727	-1.001	-1.470	0.006

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Interactive mode: IFIE and PIEDA for fragment #231(A:201:4NA )