FMO DATABASE

FMODB ID: 1JKYZ

Calculation Name: 3OMP-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-ol

ligand 3-letter code: W14

PDB ID: 3OMP

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	-2962795.948929
FMO2-HF: Nuclear repulsion	2867550.609915
FMO2-HF: Total energy	-95245.339013
FMO2-MP2: Total energy	-95512.008669

3D Structure

Snapshot

Ligand structure

W14

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.
-68.0487	-43.5672	45.0523	-24.4439	-45.0899	0.0271

Interactive mode: IFIE and PIEDA for fragment #231(A:1:W14 )

Summations of interaction energy for fragment #231(A:1:W14 )

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.
-68.051	-43.571	45.051	-24.443	-45.092	-0.04

Interaction energy analysis for fragmet #231(A:1:W14 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.059

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	-0.095	-0.047	26.405	0.051	0.051	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.144	0.048	25.469	-0.037	-0.037	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.007	0.027	21.785	-0.023	-0.023	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.033	-0.008	20.547	-0.036	-0.036	0.000	0.000	0.000	0.000
5	A	270	LEU	0	-0.017	0.015	20.487	-0.066	-0.066	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.047	0.015	20.667	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.022	-0.012	16.835	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.043	-0.030	16.365	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.957	-0.988	17.101	-0.640	-0.640	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.053	-0.014	16.124	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.842	-0.905	11.360	-2.126	-2.126	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.038	0.000	8.688	0.153	0.153	0.000	0.000	0.000	0.000
13	A	278	PRO	0	0.007	-0.001	10.304	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.032	0.013	7.804	-0.716	-0.716	0.000	0.000	0.000	0.000
15	A	280	VAL	0	-0.009	-0.008	5.396	0.611	0.611	0.000	0.000	0.000	0.000
16	A	281	LEU	0	0.011	0.003	6.966	-0.064	-0.064	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.069	-0.048	6.512	0.148	0.148	0.000	0.000	0.000	0.000
18	A	283	SER	0	0.060	0.042	9.516	-0.109	-0.109	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.793	0.871	11.558	-0.116	-0.116	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.036	-0.014	11.643	-0.079	-0.079	0.000	0.000	0.000	0.000
21	A	286	SER	0	-0.005	0.000	14.887	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.001	0.006	18.050	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.016	-0.002	16.546	0.039	0.039	0.000	0.000	0.000	0.000
24	A	289	PHE	0	-0.013	-0.006	10.105	0.055	0.055	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.020	0.018	13.458	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.786	-0.895	9.677	1.891	1.891	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.076	0.033	9.741	0.392	0.392	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.035	-0.026	10.401	0.255	0.255	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.018	0.010	7.146	0.024	0.024	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.057	0.031	3.189	-1.307	-0.323	0.067	-0.387	-0.664	0.003
31	A	296	MET	0	-0.012	0.021	6.334	0.466	0.466	0.000	0.000	0.000	0.000
32	A	297	SER	0	-0.016	-0.012	7.578	-0.251	-0.251	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.007	0.005	2.157	-2.384	-0.445	1.555	-0.848	-2.646	0.002
34	A	299	THR	0	0.009	-0.016	2.776	-4.807	-2.243	0.372	-1.125	-1.811	-0.015
35	A	300	LYS	1	0.847	0.952	5.212	-1.423	-1.388	-0.001	-0.004	-0.029	0.000
36	A	301	LEU	0	-0.011	-0.034	2.496	-2.775	-1.100	1.928	-1.042	-2.561	0.012
37	A	302	ALA	0	0.048	0.026	2.469	-2.937	-0.525	0.958	-0.985	-2.385	0.003
38	A	303	ASP	-1	-0.788	-0.894	3.656	-0.985	-0.781	0.037	0.005	-0.246	0.001
39	A	304	LYS	1	0.873	0.943	6.638	-0.355	-0.355	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.737	-0.825	1.570	-37.264	-45.878	23.469	-9.783	-5.072	-0.081
41	A	306	LEU	0	0.030	0.025	5.455	-0.224	-0.224	0.000	0.000	0.000	0.000
42	A	307	VAL	0	-0.021	0.000	8.021	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.057	-0.043	8.422	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.021	0.009	7.177	0.157	0.157	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.046	0.028	10.059	0.131	0.131	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.030	-0.028	13.263	0.117	0.117	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.040	-0.013	11.771	0.000	0.000	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.048	0.019	13.855	0.085	0.085	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.922	0.951	15.506	0.501	0.501	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.932	0.972	16.022	0.884	0.884	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.003	0.026	15.153	0.021	0.021	0.000	0.000	0.000	0.000
52	A	317	PRO	0	0.011	-0.007	19.404	0.053	0.053	0.000	0.000	0.000	0.000
53	A	318	GLY	0	-0.015	-0.024	23.226	0.000	0.000	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.067	0.028	17.778	0.027	0.027	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.008	-0.015	21.576	0.025	0.025	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.944	-0.971	23.443	-0.257	-0.257	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.092	-0.029	21.817	0.026	0.026	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.042	0.028	25.529	0.007	0.007	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.057	0.013	23.061	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.035	0.012	22.888	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.777	-0.831	22.038	-0.191	-0.191	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.085	-0.063	19.976	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.009	0.003	18.343	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.837	0.896	17.317	0.082	0.082	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.063	-0.032	16.818	0.004	0.004	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.003	0.001	12.936	-0.101	-0.101	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.897	-0.970	12.531	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.106	-0.076	12.387	0.058	0.058	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.031	0.007	11.045	-0.073	-0.073	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.074	0.027	5.195	-0.419	-0.419	0.000	0.000	0.000	0.000
71	A	336	MET	0	0.060	0.046	3.020	-3.105	-1.720	1.140	-0.547	-1.979	-0.005
72	A	337	GLU	-1	-0.863	-0.952	4.752	-2.003	-1.860	-0.001	-0.005	-0.138	0.000
73	A	338	VAL	0	-0.034	-0.015	6.537	-0.579	-0.579	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.031	-0.004	2.686	-3.972	-1.715	2.923	-1.219	-3.962	0.011
75	A	340	MET	0	-0.029	-0.004	2.171	-8.003	-4.623	3.881	-2.020	-5.241	-0.010
76	A	341	MET	0	0.009	0.007	3.286	0.781	0.681	0.008	0.325	-0.233	0.000
77	A	342	GLY	0	-0.018	-0.003	5.393	0.622	0.622	0.000	0.000	0.000	0.000
78	A	343	LEU	0	-0.005	0.002	2.580	-2.402	-0.217	2.198	-1.003	-3.380	0.007
79	A	344	MET	0	-0.011	0.003	4.505	1.381	1.502	0.000	-0.026	-0.095	0.000
80	A	345	TRP	0	-0.001	-0.006	7.301	0.621	0.621	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.760	0.859	2.677	9.352	10.463	0.108	-0.468	-0.751	0.001
82	A	347	SER	0	0.001	-0.005	7.543	0.492	0.492	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.008	0.016	10.235	0.274	0.274	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.927	-0.958	12.714	-0.685	-0.685	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.062	-0.032	13.179	0.200	0.200	0.000	0.000	0.000	0.000
86	A	351	PRO	0	0.015	-0.001	13.682	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.028	-0.007	13.729	0.045	0.045	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.914	0.965	11.226	0.415	0.415	0.000	0.000	0.000	0.000
89	A	354	LEU	0	-0.009	0.007	4.847	-0.217	-0.217	0.000	0.000	0.000	0.000
90	A	355	ILE	0	-0.015	-0.013	8.149	0.363	0.363	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.037	0.011	2.140	-5.474	-2.446	4.004	-1.372	-5.660	0.012
92	A	357	ALA	0	0.062	0.021	4.632	-1.620	-1.506	-0.001	-0.010	-0.103	0.000
93	A	358	PRO	0	-0.060	-0.018	7.324	0.293	0.293	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.852	-0.935	10.759	-0.091	-0.091	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.077	-0.040	6.241	0.226	0.226	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.010	0.004	8.699	-0.129	-0.129	0.000	0.000	0.000	0.000
97	A	362	LEU	0	-0.023	-0.009	6.386	0.163	0.163	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.803	-0.915	9.852	-0.260	-0.260	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.832	0.908	10.228	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.870	-0.956	10.498	0.392	0.392	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.761	-0.852	10.573	0.493	0.493	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.049	0.017	7.650	0.207	0.207	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.861	0.927	8.337	-0.216	-0.216	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.094	-0.032	10.137	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	370	VAL	0	-0.017	0.000	6.128	0.046	0.046	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.938	-0.967	8.473	1.423	1.423	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.025	0.006	7.801	0.329	0.329	0.000	0.000	0.000	0.000
108	A	373	ILE	0	0.003	-0.002	2.765	-2.222	-0.204	0.660	-1.003	-1.675	0.009
109	A	374	LEU	0	-0.042	-0.019	5.330	-0.362	-0.311	-0.001	0.000	-0.051	0.000
110	A	375	GLU	-1	-0.909	-0.942	8.063	0.424	0.424	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.043	0.006	2.773	-2.693	-0.499	0.618	-1.077	-1.736	0.009
112	A	377	PHE	0	0.006	-0.005	3.316	-1.548	-0.771	0.018	-0.197	-0.598	0.001
113	A	378	ASP	-1	-0.808	-0.896	6.443	-0.216	-0.216	0.000	0.000	0.000	0.000
114	A	379	MET	0	-0.056	0.003	7.063	-0.193	-0.193	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.014	0.003	2.897	-1.107	-0.231	0.153	-0.182	-0.846	-0.001
116	A	381	LEU	0	0.021	0.000	7.224	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.011	0.006	10.170	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.034	-0.029	9.532	0.055	0.055	0.000	0.000	0.000	0.000
119	A	384	THR	0	0.016	0.004	8.841	-0.093	-0.093	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.051	-0.019	11.434	0.078	0.078	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.948	0.993	14.550	0.519	0.519	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.030	-0.009	10.865	0.065	0.065	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.880	0.923	14.045	0.784	0.784	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.990	-0.995	16.778	-0.375	-0.375	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.053	-0.022	17.622	0.055	0.055	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.962	0.986	19.310	0.468	0.468	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.021	0.013	13.515	0.034	0.034	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.019	-0.022	17.470	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.039	0.015	14.000	0.036	0.036	0.000	0.000	0.000	0.000
130	A	395	LYS	1	1.001	0.984	16.296	0.541	0.541	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.742	-0.822	18.094	-0.652	-0.652	0.000	0.000	0.000	0.000
132	A	397	TYR	0	-0.009	-0.010	9.138	-0.122	-0.122	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.010	0.006	13.656	-0.092	-0.092	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.057	-0.012	15.247	0.028	0.028	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.035	0.006	12.808	0.031	0.031	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.865	0.927	8.730	2.367	2.367	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.025	0.014	12.332	0.015	0.015	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.051	-0.036	15.272	0.100	0.100	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.020	-0.001	9.991	0.079	0.079	0.000	0.000	0.000	0.000
140	A	405	LEU	0	-0.018	-0.004	13.571	0.081	0.081	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.041	-0.036	14.363	0.124	0.124	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.034	-0.007	16.894	0.133	0.133	0.000	0.000	0.000	0.000
143	A	408	SER	0	0.044	0.068	15.630	0.009	0.009	0.000	0.000	0.000	0.000
144	A	409	SER	0	-0.044	-0.011	17.535	0.024	0.024	0.000	0.000	0.000	0.000
145	A	410	MET	0	0.027	-0.007	19.724	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	411	TYR	0	-0.010	0.010	21.212	0.031	0.031	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.099	0.072	25.174	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	413	LEU	0	0.040	0.022	22.950	0.019	0.019	0.000	0.000	0.000	0.000
149	A	414	VAL	0	0.024	0.016	27.121	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	415	THR	0	0.049	0.023	27.328	0.012	0.012	0.000	0.000	0.000	0.000
151	A	416	ALA	0	-0.055	-0.022	30.139	0.007	0.007	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.026	-0.030	30.025	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	418	GLN	0	0.017	0.011	32.405	0.013	0.013	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.952	-0.970	29.624	-0.111	-0.111	0.000	0.000	0.000	0.000
155	A	420	ALA	0	-0.035	-0.022	32.150	0.004	0.004	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.922	-0.964	32.372	-0.187	-0.187	0.000	0.000	0.000	0.000
157	A	422	SER	0	-0.035	-0.056	26.363	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.074	0.031	26.779	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.966	0.988	27.570	0.182	0.182	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.917	0.981	26.341	0.272	0.272	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.022	0.011	20.857	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.004	0.007	24.327	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.017	-0.012	26.164	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.001	0.003	21.722	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.048	0.033	19.868	-0.037	-0.037	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.027	-0.009	22.598	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.046	0.042	25.110	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.030	-0.031	18.634	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.020	-0.034	22.035	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.896	-0.947	22.986	-0.348	-0.348	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.104	-0.044	22.566	0.004	0.004	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.041	0.008	19.268	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.031	0.021	22.394	0.009	0.009	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.006	-0.003	25.196	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.069	-0.049	21.634	0.012	0.012	0.000	0.000	0.000	0.000
176	A	441	ILE	0	0.007	0.002	22.276	0.015	0.015	0.000	0.000	0.000	0.000
177	A	442	ALA	0	-0.001	-0.004	25.351	0.021	0.021	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.857	0.937	26.095	0.471	0.471	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.057	-0.016	26.662	0.018	0.018	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.013	0.015	28.690	0.015	0.015	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.039	-0.011	27.527	0.022	0.022	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.046	0.023	31.684	0.000	0.000	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.086	0.033	31.883	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.035	0.011	31.708	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.022	-0.007	28.858	0.005	0.005	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.026	-0.012	27.640	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.011	0.014	26.695	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	453	MET	0	0.002	0.000	25.997	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.738	0.833	20.450	0.560	0.560	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.032	0.018	21.997	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.025	0.014	21.665	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.026	-0.027	20.811	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.011	-0.007	17.230	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.016	0.000	16.860	-0.065	-0.065	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.023	-0.013	17.804	0.008	0.008	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.025	-0.002	13.972	0.033	0.033	0.000	0.000	0.000	0.000
197	A	462	LEU	0	-0.007	-0.008	13.212	-0.102	-0.102	0.000	0.000	0.000	0.000
198	A	463	SER	0	0.020	0.017	13.131	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	464	HIS	0	0.015	0.008	12.034	0.047	0.047	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.017	0.013	7.940	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.959	0.979	8.810	0.412	0.412	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.054	-0.025	10.258	0.178	0.178	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.078	0.016	6.470	0.208	0.208	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.002	-0.009	5.553	0.432	0.432	0.000	0.000	0.000	0.000
205	A	470	ASN	0	0.010	0.003	6.374	0.411	0.411	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.971	0.981	6.269	-0.331	-0.331	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.027	0.014	2.770	-0.071	0.714	0.673	-0.735	-0.723	0.005
208	A	473	MET	0	0.004	-0.001	3.333	1.040	0.876	0.011	0.525	-0.372	0.001
209	A	474	GLU	-1	-0.934	-0.955	6.419	1.307	1.307	0.000	0.000	0.000	0.000
210	A	475	HIS	0	-0.066	-0.044	3.303	0.543	1.293	0.045	-0.228	-0.568	0.001
211	A	476	LEU	0	0.044	0.004	3.446	-0.654	0.349	0.056	-0.262	-0.797	0.001
212	A	477	LEU	0	0.000	0.002	5.614	-0.549	-0.508	-0.001	0.000	-0.040	0.000
213	A	478	ASN	0	0.005	0.005	8.559	-0.446	-0.446	0.000	0.000	0.000	0.000
214	A	479	MET	0	-0.040	-0.014	5.957	-0.206	-0.206	0.000	0.000	0.000	0.000
215	A	480	LYS	1	0.960	0.981	8.859	-1.502	-1.502	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.057	-0.017	11.062	-0.328	-0.328	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.930	0.968	11.993	-1.464	-1.464	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.061	-0.038	13.759	-0.097	-0.097	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.042	-0.004	10.139	-0.153	-0.153	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.016	-0.025	7.385	0.064	0.064	0.000	0.000	0.000	0.000
221	A	486	PRO	0	-0.032	0.018	10.848	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	487	VAL	0	0.039	0.007	8.197	0.201	0.201	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.032	-0.031	10.970	-0.242	-0.242	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.890	-0.940	11.723	0.485	0.485	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.042	0.034	11.296	0.011	0.011	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.010	-0.007	5.867	0.093	0.093	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.053	-0.045	9.564	0.142	0.142	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.990	-0.991	12.099	0.159	0.159	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.087	-0.039	10.353	-0.096	-0.096	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.968	-0.978	7.728	0.973	0.973	0.000	0.000	0.000	0.000
232	A	504	HOH	0	-0.073	-0.070	2.662	-0.437	0.889	0.174	-0.770	-0.730	-0.007

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Interactive mode: IFIE and PIEDA for fragment #231(A:1:W14 )