FMO DATABASE

FMODB ID: XNKQP

Calculation Name: 3OMQ-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol

ligand 3-letter code: W23

PDB ID: 3OMQ

Chain ID: A

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
LigandResidueName	W23
LigandFragmentNumber	235
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3058763.845338
FMO2-HF: Nuclear repulsion	2961854.063424
FMO2-HF: Total energy	-96909.781914
FMO2-MP2: Total energy	-97180.216407

3D Structure

Snapshot

Ligand structure

W23

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.
-63.007	-36.819	40.424	-18.984	-47.627	-0.002

Interactive mode: IFIE and PIEDA for fragment #235(C:1:W23)

Summations of interaction energy for fragment #235(C:1:W23)

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.
-63.007	-36.819	40.424	-18.984	-47.627	0.002

Interaction energy analysis for fragmet #235(C:1:W23)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.024

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	C	264	SER	1	0.710	0.822	25.959	0.054	0.054	0.000	0.000	0.000	0.000
2	C	265	PRO	0	0.067	0.026	26.101	-0.004	-0.004	0.000	0.000	0.000	0.000
3	C	266	GLU	-1	-0.702	-0.855	24.690	-0.191	-0.191	0.000	0.000	0.000	0.000
4	C	267	GLN	0	0.055	0.048	24.578	-0.021	-0.021	0.000	0.000	0.000	0.000
5	C	268	LEU	0	0.019	0.028	21.358	-0.022	-0.022	0.000	0.000	0.000	0.000
6	C	269	VAL	0	0.007	0.005	20.276	-0.023	-0.023	0.000	0.000	0.000	0.000
7	C	270	LEU	0	-0.012	-0.001	19.706	-0.040	-0.040	0.000	0.000	0.000	0.000
8	C	271	THR	0	0.018	-0.011	20.133	-0.037	-0.037	0.000	0.000	0.000	0.000
9	C	272	LEU	0	-0.008	-0.012	16.297	-0.026	-0.026	0.000	0.000	0.000	0.000
10	C	273	LEU	0	-0.036	-0.011	15.544	-0.068	-0.068	0.000	0.000	0.000	0.000
11	C	274	GLU	-1	-0.924	-0.970	15.829	-0.465	-0.465	0.000	0.000	0.000	0.000
12	C	275	ALA	0	0.015	0.013	15.261	-0.042	-0.042	0.000	0.000	0.000	0.000
13	C	276	GLU	-1	-0.766	-0.832	10.173	-1.145	-1.145	0.000	0.000	0.000	0.000
14	C	277	PRO	0	-0.001	0.013	7.887	0.084	0.084	0.000	0.000	0.000	0.000
15	C	278	PRO	0	-0.024	-0.018	10.060	-0.003	-0.003	0.000	0.000	0.000	0.000
16	C	279	HIS	0	-0.024	-0.011	6.256	-0.740	-0.740	0.000	0.000	0.000	0.000
17	C	280	VAL	0	-0.022	-0.010	5.409	0.778	0.778	0.000	0.000	0.000	0.000
18	C	281	LEU	0	-0.018	-0.010	6.746	-0.200	-0.200	0.000	0.000	0.000	0.000
19	C	282	ILE	0	-0.013	-0.008	6.400	0.083	0.083	0.000	0.000	0.000	0.000
20	C	283	SER	0	-0.001	-0.011	9.181	-0.002	-0.002	0.000	0.000	0.000	0.000
21	C	284	ARG	1	0.787	0.844	11.188	0.926	0.926	0.000	0.000	0.000	0.000
22	C	285	PRO	0	-0.040	-0.009	11.299	0.109	0.109	0.000	0.000	0.000	0.000
23	C	286	SER	0	0.001	0.009	14.240	0.107	0.107	0.000	0.000	0.000	0.000
24	C	287	ALA	0	-0.016	-0.008	17.306	0.080	0.080	0.000	0.000	0.000	0.000
25	C	288	PRO	0	0.024	0.003	16.211	-0.058	-0.058	0.000	0.000	0.000	0.000
26	C	289	PHE	0	0.018	0.022	9.681	-0.004	-0.004	0.000	0.000	0.000	0.000
27	C	290	THR	0	0.002	-0.008	12.160	0.124	0.124	0.000	0.000	0.000	0.000
28	C	291	GLU	-1	-0.737	-0.873	9.132	0.397	0.397	0.000	0.000	0.000	0.000
29	C	292	ALA	0	0.064	0.030	8.844	0.008	0.008	0.000	0.000	0.000	0.000
30	C	293	SER	0	-0.028	-0.024	10.092	-0.070	-0.070	0.000	0.000	0.000	0.000
31	C	294	MET	0	-0.007	0.015	6.101	-0.271	-0.271	0.000	0.000	0.000	0.000
32	C	295	MET	0	0.060	0.031	3.050	-2.204	-0.829	0.134	-0.564	-0.945	0.004
33	C	296	MET	0	-0.012	0.024	6.225	-0.207	-0.207	0.000	0.000	0.000	0.000
34	C	297	SER	0	-0.022	-0.026	7.428	-0.295	-0.295	0.000	0.000	0.000	0.000
35	C	298	LEU	0	-0.012	-0.010	2.663	-3.433	-0.917	0.740	-0.836	-2.419	0.005
36	C	299	THR	0	-0.007	-0.026	2.488	-7.115	-4.696	1.056	-1.330	-2.144	-0.022
37	C	300	LYS	1	0.765	0.869	5.056	0.971	1.080	-0.001	-0.005	-0.103	0.000
38	C	301	LEU	0	0.003	0.004	2.170	-1.069	0.163	1.418	-0.556	-2.093	0.002
39	C	302	ALA	0	0.015	0.004	2.242	-2.906	-0.928	2.259	-1.405	-2.833	0.002
40	C	303	ASP	-1	-0.718	-0.856	3.501	0.091	-0.074	0.090	0.399	-0.324	0.001
41	C	304	LYS	1	0.788	0.898	6.413	1.799	1.799	0.000	0.000	0.000	0.000
42	C	305	GLU	-1	-0.724	-0.837	1.660	-29.934	-35.710	14.251	-5.116	-3.359	-0.056
43	C	306	LEU	0	0.002	0.005	5.661	0.864	0.864	0.000	0.000	0.000	0.000
44	C	307	VAL	0	-0.031	-0.023	8.021	0.328	0.328	0.000	0.000	0.000	0.000
45	C	308	HIS	0	-0.013	-0.013	8.338	0.501	0.501	0.000	0.000	0.000	0.000
46	C	309	MET	0	-0.031	0.005	6.882	0.314	0.314	0.000	0.000	0.000	0.000
47	C	310	ILE	0	0.025	0.010	10.036	0.239	0.239	0.000	0.000	0.000	0.000
48	C	311	SER	0	-0.010	-0.020	13.282	0.125	0.125	0.000	0.000	0.000	0.000
49	C	312	TRP	0	-0.023	0.009	11.229	0.038	0.038	0.000	0.000	0.000	0.000
50	C	313	ALA	0	0.055	0.017	13.257	0.075	0.075	0.000	0.000	0.000	0.000
51	C	314	LYS	1	0.864	0.922	15.369	0.090	0.090	0.000	0.000	0.000	0.000
52	C	315	LYS	1	0.829	0.929	14.606	0.715	0.715	0.000	0.000	0.000	0.000
53	C	316	ILE	0	-0.029	-0.002	15.654	0.018	0.018	0.000	0.000	0.000	0.000
54	C	317	PRO	0	0.005	-0.004	19.936	0.044	0.044	0.000	0.000	0.000	0.000
55	C	318	GLY	0	-0.005	-0.009	23.275	0.005	0.005	0.000	0.000	0.000	0.000
56	C	319	PHE	0	0.017	-0.015	17.524	0.034	0.034	0.000	0.000	0.000	0.000
57	C	320	VAL	0	0.009	0.005	21.233	0.028	0.028	0.000	0.000	0.000	0.000
58	C	321	GLU	-1	-0.807	-0.885	23.032	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	322	LEU	0	-0.045	0.012	21.501	0.018	0.018	0.000	0.000	0.000	0.000
60	C	323	SER	0	0.024	-0.014	25.191	-0.015	-0.015	0.000	0.000	0.000	0.000
61	C	324	LEU	0	-0.056	-0.020	24.291	0.004	0.004	0.000	0.000	0.000	0.000
62	C	325	PHE	0	0.051	0.019	23.678	0.002	0.002	0.000	0.000	0.000	0.000
63	C	326	ASP	-1	-0.749	-0.834	21.652	0.371	0.371	0.000	0.000	0.000	0.000
64	C	327	GLN	0	-0.086	-0.049	19.940	-0.007	-0.007	0.000	0.000	0.000	0.000
65	C	328	VAL	0	-0.018	0.000	17.196	-0.071	-0.071	0.000	0.000	0.000	0.000
66	C	329	ARG	1	0.906	0.940	16.849	-0.401	-0.401	0.000	0.000	0.000	0.000
67	C	330	LEU	0	-0.027	-0.022	16.917	0.112	0.112	0.000	0.000	0.000	0.000
68	C	331	LEU	0	0.009	0.004	12.122	0.097	0.097	0.000	0.000	0.000	0.000
69	C	332	GLU	-1	-0.910	-0.971	12.225	1.021	1.021	0.000	0.000	0.000	0.000
70	C	333	SER	0	-0.056	-0.023	12.717	0.372	0.372	0.000	0.000	0.000	0.000
71	C	334	CYS	0	-0.021	0.000	10.823	0.106	0.106	0.000	0.000	0.000	0.000
72	C	335	TRP	0	0.071	0.021	5.075	0.220	0.454	-0.001	-0.004	-0.229	0.000
73	C	336	MET	0	0.022	0.025	2.500	-3.876	-2.579	5.019	-1.295	-5.021	0.013
74	C	337	GLU	-1	-0.813	-0.901	4.160	0.063	0.277	0.000	-0.045	-0.169	0.000
75	C	338	VAL	0	-0.014	-0.011	6.575	-0.613	-0.613	0.000	0.000	0.000	0.000
76	C	339	LEU	0	-0.025	0.001	2.660	-4.400	-1.337	2.840	-1.458	-4.445	0.012
77	C	340	MET	0	-0.028	-0.001	2.375	-2.859	-0.479	2.813	-1.332	-3.862	-0.009
78	C	341	MET	0	-0.015	-0.007	3.487	0.173	0.248	0.010	0.145	-0.229	0.000
79	C	342	GLY	0	-0.001	0.005	4.956	-0.249	-0.172	-0.001	-0.007	-0.069	0.000
80	C	343	LEU	0	0.019	0.017	2.388	-3.663	-1.641	3.267	-1.220	-4.069	0.005
81	C	344	MET	0	-0.011	0.000	4.299	-0.427	-0.224	0.001	-0.046	-0.158	0.000
82	C	345	TRP	0	0.001	-0.001	7.197	0.133	0.133	0.000	0.000	0.000	0.000
83	C	346	ARG	1	0.712	0.804	2.267	7.681	8.860	0.490	-0.658	-1.010	0.002
84	C	347	SER	0	0.006	-0.012	7.466	-0.062	-0.062	0.000	0.000	0.000	0.000
85	C	348	ILE	0	0.009	0.019	10.086	0.093	0.093	0.000	0.000	0.000	0.000
86	C	349	ASP	-1	-0.871	-0.940	12.695	-0.533	-0.533	0.000	0.000	0.000	0.000
87	C	350	HIS	0	-0.046	-0.019	12.814	0.073	0.073	0.000	0.000	0.000	0.000
88	C	351	PRO	0	-0.013	-0.005	13.629	0.001	0.001	0.000	0.000	0.000	0.000
89	C	352	GLY	0	0.004	0.003	13.910	-0.032	-0.032	0.000	0.000	0.000	0.000
90	C	353	LYS	1	0.818	0.884	11.754	0.612	0.612	0.000	0.000	0.000	0.000
91	C	354	LEU	0	-0.015	0.003	5.537	0.031	0.031	0.000	0.000	0.000	0.000
92	C	355	ILE	0	-0.001	0.004	8.287	-0.117	-0.117	0.000	0.000	0.000	0.000
93	C	356	PHE	0	0.026	0.004	2.388	-4.037	-0.595	1.244	-0.989	-3.696	0.009
94	C	357	ALA	0	0.017	0.015	4.757	-1.811	-1.690	-0.001	-0.012	-0.109	0.000
95	C	358	PRO	0	-0.014	-0.022	7.496	0.379	0.379	0.000	0.000	0.000	0.000
96	C	359	ASP	-1	-0.853	-0.893	10.949	-1.036	-1.036	0.000	0.000	0.000	0.000
97	C	360	LEU	0	-0.009	-0.002	6.204	0.157	0.157	0.000	0.000	0.000	0.000
98	C	361	VAL	0	-0.006	0.001	8.734	-0.174	-0.174	0.000	0.000	0.000	0.000
99	C	362	LEU	0	-0.017	-0.004	7.158	0.135	0.135	0.000	0.000	0.000	0.000
100	C	363	ASP	-1	-0.786	-0.883	10.639	-0.615	-0.615	0.000	0.000	0.000	0.000
101	C	364	ARG	1	0.801	0.865	9.861	0.149	0.149	0.000	0.000	0.000	0.000
102	C	365	ASP	-1	-0.815	-0.887	9.978	-0.180	-0.180	0.000	0.000	0.000	0.000
103	C	366	GLU	-1	-0.724	-0.827	10.693	-0.847	-0.847	0.000	0.000	0.000	0.000
104	C	367	GLY	0	0.027	0.002	7.704	-0.019	-0.019	0.000	0.000	0.000	0.000
105	C	368	LYS	1	0.833	0.895	8.428	0.275	0.275	0.000	0.000	0.000	0.000
106	C	369	CYS	0	-0.068	-0.022	10.220	0.062	0.062	0.000	0.000	0.000	0.000
107	C	370	VAL	0	0.010	0.006	5.742	0.014	0.014	0.000	0.000	0.000	0.000
108	C	371	GLU	-1	-0.798	-0.877	8.901	0.820	0.820	0.000	0.000	0.000	0.000
109	C	372	GLY	0	0.014	-0.003	7.770	0.157	0.157	0.000	0.000	0.000	0.000
110	C	373	ILE	0	-0.021	0.007	2.549	-1.912	-0.163	1.606	-1.410	-1.946	0.016
111	C	374	LEU	0	0.012	0.006	5.534	-0.078	-0.078	0.000	0.000	0.000	0.000
112	C	375	GLU	-1	-0.815	-0.895	8.168	1.669	1.669	0.000	0.000	0.000	0.000
113	C	376	ILE	0	0.028	0.012	3.080	-2.112	-0.293	0.170	-0.648	-1.341	0.004
114	C	377	PHE	0	-0.006	-0.007	3.007	-1.787	-0.672	0.068	-0.412	-0.771	0.003
115	C	378	ASP	-1	-0.793	-0.893	6.892	-0.141	-0.141	0.000	0.000	0.000	0.000
116	C	379	MET	0	-0.050	-0.013	7.685	-0.088	-0.088	0.000	0.000	0.000	0.000
117	C	380	LEU	0	0.026	0.026	2.947	-0.982	-0.102	0.150	-0.190	-0.840	-0.001
118	C	381	LEU	0	0.023	0.030	7.145	0.061	0.061	0.000	0.000	0.000	0.000
119	C	382	ALA	0	-0.018	0.010	10.294	0.039	0.039	0.000	0.000	0.000	0.000
120	C	383	THR	0	-0.024	-0.031	9.012	0.082	0.082	0.000	0.000	0.000	0.000
121	C	384	THR	0	-0.019	-0.034	8.707	-0.027	-0.027	0.000	0.000	0.000	0.000
122	C	385	SER	0	-0.060	-0.044	11.055	0.020	0.020	0.000	0.000	0.000	0.000
123	C	386	ARG	1	0.803	0.878	13.963	-0.040	-0.040	0.000	0.000	0.000	0.000
124	C	387	PHE	0	0.052	-0.003	10.349	0.024	0.024	0.000	0.000	0.000	0.000
125	C	388	ARG	1	0.844	0.929	13.246	0.429	0.429	0.000	0.000	0.000	0.000
126	C	389	GLU	-1	-0.848	-0.897	17.171	0.009	0.009	0.000	0.000	0.000	0.000
127	C	390	LEU	0	-0.016	-0.001	17.608	-0.004	-0.004	0.000	0.000	0.000	0.000
128	C	391	LYS	1	0.840	0.922	18.560	0.171	0.171	0.000	0.000	0.000	0.000
129	C	392	LEU	0	0.010	0.029	13.272	0.011	0.011	0.000	0.000	0.000	0.000
130	C	393	GLN	0	0.004	-0.013	16.957	-0.067	-0.067	0.000	0.000	0.000	0.000
131	C	394	HIS	0	0.026	0.014	13.162	0.023	0.023	0.000	0.000	0.000	0.000
132	C	395	LYS	1	0.906	0.925	16.271	0.250	0.250	0.000	0.000	0.000	0.000
133	C	396	GLU	-1	-0.746	-0.829	17.622	-0.126	-0.126	0.000	0.000	0.000	0.000
134	C	397	TYR	0	-0.012	-0.027	9.066	0.033	0.033	0.000	0.000	0.000	0.000
135	C	398	LEU	0	-0.005	0.011	13.434	0.029	0.029	0.000	0.000	0.000	0.000
136	C	399	CYS	0	-0.055	-0.022	15.027	0.035	0.035	0.000	0.000	0.000	0.000
137	C	400	VAL	0	0.038	0.002	12.910	0.049	0.049	0.000	0.000	0.000	0.000
138	C	401	LYS	1	0.820	0.897	8.061	1.060	1.060	0.000	0.000	0.000	0.000
139	C	402	ALA	0	0.017	0.012	12.206	0.075	0.075	0.000	0.000	0.000	0.000
140	C	403	MET	0	-0.041	-0.030	15.361	0.051	0.051	0.000	0.000	0.000	0.000
141	C	404	ILE	0	-0.015	-0.007	9.960	0.054	0.054	0.000	0.000	0.000	0.000
142	C	405	LEU	0	-0.022	-0.004	13.446	0.123	0.123	0.000	0.000	0.000	0.000
143	C	406	LEU	0	-0.007	-0.013	14.499	0.031	0.031	0.000	0.000	0.000	0.000
144	C	407	ASN	0	-0.055	-0.024	16.524	-0.050	-0.050	0.000	0.000	0.000	0.000
145	C	408	SER	0	0.033	0.014	16.665	0.124	0.124	0.000	0.000	0.000	0.000
146	C	409	SER	0	0.011	-0.001	17.964	-0.098	-0.098	0.000	0.000	0.000	0.000
147	C	410	MET	0	-0.035	-0.012	19.625	0.070	0.070	0.000	0.000	0.000	0.000
148	C	411	TYR	0	0.043	0.051	19.729	-0.043	-0.043	0.000	0.000	0.000	0.000
149	C	412	PRO	0	-0.003	-0.003	24.177	-0.030	-0.030	0.000	0.000	0.000	0.000
150	C	413	LEU	0	0.019	0.015	24.799	0.035	0.035	0.000	0.000	0.000	0.000
151	C	414	VAL	0	-0.012	-0.010	28.543	-0.020	-0.020	0.000	0.000	0.000	0.000
152	C	415	THR	0	0.015	-0.001	28.164	-0.009	-0.009	0.000	0.000	0.000	0.000
153	C	416	ALA	0	-0.017	0.004	31.436	-0.016	-0.016	0.000	0.000	0.000	0.000
154	C	417	THR	0	-0.064	-0.053	31.543	-0.010	-0.010	0.000	0.000	0.000	0.000
155	C	418	GLN	0	-0.006	0.019	28.660	0.021	0.021	0.000	0.000	0.000	0.000
156	C	419	ASP	-1	-0.816	-0.906	29.380	0.135	0.135	0.000	0.000	0.000	0.000
157	C	420	ALA	0	0.048	0.011	31.920	0.021	0.021	0.000	0.000	0.000	0.000
158	C	421	ASP	-1	-0.816	-0.900	31.559	0.107	0.107	0.000	0.000	0.000	0.000
159	C	422	SER	0	0.001	-0.021	25.733	-0.001	-0.001	0.000	0.000	0.000	0.000
160	C	423	SER	0	0.037	0.015	25.609	-0.009	-0.009	0.000	0.000	0.000	0.000
161	C	424	ARG	1	0.844	0.901	26.044	-0.101	-0.101	0.000	0.000	0.000	0.000
162	C	425	LYS	1	0.754	0.876	26.170	-0.063	-0.063	0.000	0.000	0.000	0.000
163	C	426	LEU	0	0.052	0.027	20.220	-0.026	-0.026	0.000	0.000	0.000	0.000
164	C	427	ALA	0	0.024	0.015	23.517	-0.010	-0.010	0.000	0.000	0.000	0.000
165	C	428	HIS	0	-0.005	0.006	25.079	-0.005	-0.005	0.000	0.000	0.000	0.000
166	C	429	LEU	0	-0.004	0.012	20.804	-0.023	-0.023	0.000	0.000	0.000	0.000
167	C	430	LEU	0	0.023	0.017	19.363	-0.031	-0.031	0.000	0.000	0.000	0.000
168	C	431	ASN	0	-0.036	-0.019	22.145	-0.024	-0.024	0.000	0.000	0.000	0.000
169	C	432	ALA	0	0.003	0.008	24.897	-0.022	-0.022	0.000	0.000	0.000	0.000
170	C	433	VAL	0	0.003	-0.008	18.476	-0.038	-0.038	0.000	0.000	0.000	0.000
171	C	434	THR	0	0.012	-0.007	21.853	-0.012	-0.012	0.000	0.000	0.000	0.000
172	C	435	ASP	-1	-0.830	-0.900	23.333	-0.014	-0.014	0.000	0.000	0.000	0.000
173	C	436	ALA	0	-0.042	-0.008	22.273	-0.013	-0.013	0.000	0.000	0.000	0.000
174	C	437	LEU	0	0.036	0.014	18.822	-0.020	-0.020	0.000	0.000	0.000	0.000
175	C	438	VAL	0	0.027	0.012	21.985	-0.009	-0.009	0.000	0.000	0.000	0.000
176	C	439	TRP	0	0.040	0.013	25.444	-0.017	-0.017	0.000	0.000	0.000	0.000
177	C	440	VAL	0	-0.040	-0.037	21.238	-0.013	-0.013	0.000	0.000	0.000	0.000
178	C	441	ILE	0	0.001	0.015	21.597	-0.008	-0.008	0.000	0.000	0.000	0.000
179	C	442	ALA	0	-0.023	0.003	24.830	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	443	LYS	1	0.762	0.889	26.123	0.147	0.147	0.000	0.000	0.000	0.000
181	C	444	SER	0	-0.043	-0.026	25.074	-0.011	-0.011	0.000	0.000	0.000	0.000
182	C	445	GLY	0	-0.008	-0.002	27.083	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	446	ILE	0	-0.023	0.003	26.648	0.010	0.010	0.000	0.000	0.000	0.000
184	C	447	SER	0	0.053	0.021	30.748	0.005	0.005	0.000	0.000	0.000	0.000
185	C	448	SER	0	0.064	0.024	31.537	0.004	0.004	0.000	0.000	0.000	0.000
186	C	449	GLN	0	0.022	0.021	31.028	0.008	0.008	0.000	0.000	0.000	0.000
187	C	450	GLN	0	0.036	0.006	29.093	0.019	0.019	0.000	0.000	0.000	0.000
188	C	451	GLN	0	-0.026	-0.019	27.194	0.004	0.004	0.000	0.000	0.000	0.000
189	C	452	SER	0	0.015	-0.002	26.328	0.007	0.007	0.000	0.000	0.000	0.000
190	C	453	MET	0	-0.004	0.004	25.849	0.020	0.020	0.000	0.000	0.000	0.000
191	C	454	ARG	1	0.767	0.853	20.542	0.141	0.141	0.000	0.000	0.000	0.000
192	C	455	LEU	0	0.037	0.014	21.816	0.002	0.002	0.000	0.000	0.000	0.000
193	C	456	ALA	0	0.023	0.011	21.769	0.023	0.023	0.000	0.000	0.000	0.000
194	C	457	ASN	0	-0.036	-0.026	20.336	0.036	0.036	0.000	0.000	0.000	0.000
195	C	458	LEU	0	0.018	0.006	16.467	0.020	0.020	0.000	0.000	0.000	0.000
196	C	459	LEU	0	-0.009	-0.003	17.013	0.027	0.027	0.000	0.000	0.000	0.000
197	C	460	MET	0	-0.020	-0.013	17.966	0.063	0.063	0.000	0.000	0.000	0.000
198	C	461	LEU	0	0.011	0.015	12.965	0.070	0.070	0.000	0.000	0.000	0.000
199	C	462	LEU	0	0.003	0.013	13.291	0.047	0.047	0.000	0.000	0.000	0.000
200	C	463	SER	0	-0.026	-0.019	12.954	0.157	0.157	0.000	0.000	0.000	0.000
201	C	464	HIS	0	-0.008	-0.003	12.008	0.170	0.170	0.000	0.000	0.000	0.000
202	C	465	VAL	0	-0.001	0.005	7.677	0.138	0.138	0.000	0.000	0.000	0.000
203	C	466	ARG	1	0.843	0.895	8.359	-1.145	-1.145	0.000	0.000	0.000	0.000
204	C	467	HIS	0	-0.029	-0.011	9.889	0.519	0.519	0.000	0.000	0.000	0.000
205	C	468	ALA	0	0.051	0.004	6.312	0.397	0.397	0.000	0.000	0.000	0.000
206	C	469	SER	0	-0.011	0.000	5.317	1.801	1.801	0.000	0.000	0.000	0.000
207	C	470	ASN	0	0.019	-0.004	5.579	1.895	1.971	-0.001	0.000	-0.074	0.000
208	C	471	LYS	1	0.757	0.869	6.941	-1.871	-1.871	0.000	0.000	0.000	0.000
209	C	472	GLY	0	0.055	0.021	2.587	-1.107	-0.503	1.801	-1.055	-1.351	0.007
210	C	473	MET	0	-0.007	-0.005	3.141	1.599	0.720	0.101	2.025	-1.247	-0.002
211	C	474	GLU	-1	-0.882	-0.924	5.535	1.335	1.332	-0.001	-0.003	0.006	0.000
212	C	475	HIS	0	-0.034	-0.022	3.307	-1.315	-0.438	0.175	-0.309	-0.743	0.000
213	C	476	LEU	0	0.021	0.006	2.626	-3.896	-2.012	0.728	-0.644	-1.968	0.007
214	C	477	LEU	0	0.016	-0.003	4.803	-1.425	-1.354	-0.001	-0.004	-0.066	0.000
215	C	478	ASN	0	-0.015	-0.003	7.681	-0.741	-0.741	0.000	0.000	0.000	0.000
216	C	479	MET	0	-0.044	-0.016	5.116	-0.611	-0.611	0.000	0.000	0.000	0.000
217	C	480	LYS	1	0.848	0.923	7.900	-2.532	-2.532	0.000	0.000	0.000	0.000
218	C	481	CYS	0	-0.062	-0.034	10.269	-0.364	-0.364	0.000	0.000	0.000	0.000
219	C	482	LYS	1	0.761	0.860	10.318	-0.944	-0.944	0.000	0.000	0.000	0.000
220	C	483	ASN	0	-0.080	-0.037	12.643	-0.194	-0.194	0.000	0.000	0.000	0.000
221	C	484	VAL	0	-0.017	0.003	8.786	-0.159	-0.159	0.000	0.000	0.000	0.000
222	C	485	VAL	0	-0.036	-0.025	7.453	-0.222	-0.222	0.000	0.000	0.000	0.000
223	C	486	PRO	0	-0.008	0.019	10.701	0.208	0.208	0.000	0.000	0.000	0.000
224	C	487	VAL	0	0.020	-0.004	8.937	-0.143	-0.143	0.000	0.000	0.000	0.000
225	C	488	TYR	0	0.008	-0.009	11.240	0.019	0.019	0.000	0.000	0.000	0.000
226	C	489	ASP	-1	-0.825	-0.900	11.410	-0.935	-0.935	0.000	0.000	0.000	0.000
227	C	490	LEU	0	0.065	0.033	12.085	0.145	0.145	0.000	0.000	0.000	0.000
228	C	491	LEU	0	-0.011	-0.007	5.887	0.218	0.218	0.000	0.000	0.000	0.000
229	C	492	LEU	0	-0.047	-0.015	10.195	0.463	0.463	0.000	0.000	0.000	0.000
230	C	493	GLU	-1	-0.923	-0.946	12.555	0.540	0.540	0.000	0.000	0.000	0.000
231	C	494	MET	0	-0.003	-0.012	10.323	0.123	0.123	0.000	0.000	0.000	0.000
232	C	495	LEU	0	-0.030	-0.011	6.430	0.550	0.550	0.000	0.000	0.000	0.000
233	C	496	ASN	0	-0.117	-0.067	9.571	0.269	0.269	0.000	0.000	0.000	0.000
234	C	497	ALA	-1	-0.868	-0.913	13.208	0.952	0.952	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(C:1:W23)