FMO DATABASE

FMODB ID: V2LN1

Calculation Name: 3OMQ-A-Xray165

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: 2020-10-14

Reference:

DOI:

Apendix: None

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
LigandResidueName	W23
LigandFragmentNumber	231
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2967571.514677
FMO2-HF: Nuclear repulsion	2871892.014986
FMO2-HF: Total energy	-95679.49969
FMO2-MP2: Total energy	-95946.408587

3D Structure

Snapshot

Ligand structure

W23

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.
-77.4859	-59.7958	63.8787	-30.2539	-51.3149	0.0692

Interactive mode: IFIE and PIEDA for fragment #231(A:1:W23 )

Summations of interaction energy for fragment #231(A: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.
-77.482	-59.792	63.879	-30.254	-51.315	-0.061

Interaction energy analysis for fragmet #231(A:1:W23 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.062 / q_NPA : -0.082

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	-0.097	-0.050	26.518	-0.018	-0.018	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.133	0.043	25.415	-0.013	-0.013	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.031	0.031	21.943	-0.022	-0.022	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.021	-0.010	20.643	-0.019	-0.019	0.000	0.000	0.000	0.000
5	A	270	LEU	0	-0.023	0.015	20.409	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.058	0.015	20.442	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.034	-0.016	16.892	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.032	-0.025	16.113	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.962	-0.987	16.592	-0.377	-0.377	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.059	-0.019	15.624	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.825	-0.887	10.994	-0.766	-0.766	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.036	-0.002	8.070	0.020	0.020	0.000	0.000	0.000	0.000
13	A	278	PRO	0	0.002	0.001	10.196	0.047	0.047	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.032	0.008	7.377	-0.553	-0.553	0.000	0.000	0.000	0.000
15	A	280	VAL	0	-0.024	-0.015	5.794	0.470	0.470	0.000	0.000	0.000	0.000
16	A	281	LEU	0	-0.015	-0.011	7.213	-0.265	-0.265	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.042	-0.021	6.377	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	283	SER	0	0.029	0.023	9.522	0.053	0.053	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.799	0.858	11.599	0.592	0.592	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.032	-0.009	11.899	0.066	0.066	0.000	0.000	0.000	0.000
21	A	286	SER	0	-0.005	-0.005	15.035	0.041	0.041	0.000	0.000	0.000	0.000
22	A	287	ALA	0	-0.020	0.005	18.227	0.043	0.043	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.027	0.001	16.918	-0.052	-0.052	0.000	0.000	0.000	0.000
24	A	289	PHE	0	-0.009	-0.005	10.610	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.015	0.013	12.810	0.091	0.091	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.782	-0.899	9.433	0.655	0.655	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.075	0.031	9.147	0.044	0.044	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.029	-0.019	10.197	-0.086	-0.086	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.026	0.011	6.288	-0.227	-0.227	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.036	0.024	3.554	-1.035	-0.457	0.012	-0.160	-0.430	0.001
31	A	296	MET	0	0.001	0.030	6.408	-0.380	-0.380	0.000	0.000	0.000	0.000
32	A	297	SER	0	-0.020	-0.016	7.650	-0.376	-0.376	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.013	0.012	2.680	-3.091	-0.860	0.387	-0.647	-1.971	0.003
34	A	299	THR	0	0.013	-0.020	2.696	-6.936	-4.522	0.455	-1.121	-1.747	-0.017
35	A	300	LYS	1	0.910	0.964	5.146	1.893	1.987	-0.001	-0.006	-0.087	0.000
36	A	301	LEU	0	-0.037	-0.027	2.320	-0.692	0.729	1.040	-0.540	-1.922	0.003
37	A	302	ALA	0	0.035	0.014	2.369	-2.032	-0.536	0.889	-0.720	-1.666	0.001
38	A	303	ASP	-1	-0.829	-0.916	3.808	-0.232	-0.079	0.024	-0.024	-0.154	0.000
39	A	304	LYS	1	0.921	0.965	6.806	2.441	2.441	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.733	-0.825	1.499	-39.619	-52.396	33.151	-14.690	-5.684	-0.119
41	A	306	LEU	0	0.024	0.028	5.899	0.887	0.887	0.000	0.000	0.000	0.000
42	A	307	VAL	0	-0.006	0.002	8.468	0.384	0.384	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.062	-0.047	8.583	0.439	0.439	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.017	0.012	7.210	0.351	0.351	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.038	0.026	9.873	0.268	0.268	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.042	-0.034	13.272	0.154	0.154	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.034	-0.011	11.566	0.086	0.086	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.070	0.027	13.492	0.091	0.091	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.915	0.958	15.271	0.389	0.389	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.932	0.968	15.710	0.654	0.654	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.032	0.009	15.225	0.024	0.024	0.000	0.000	0.000	0.000
52	A	317	PRO	0	0.019	0.000	19.271	0.022	0.022	0.000	0.000	0.000	0.000
53	A	318	GLY	0	-0.007	-0.015	23.096	0.023	0.023	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.054	0.026	17.848	0.015	0.015	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.015	-0.024	21.315	0.018	0.018	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.917	-0.956	23.250	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.107	-0.032	21.985	0.023	0.023	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.054	0.032	25.635	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.057	0.014	23.078	0.009	0.009	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.009	-0.001	22.817	0.006	0.006	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.791	-0.849	21.953	0.208	0.208	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.099	-0.060	20.003	0.001	0.001	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.020	0.007	18.165	0.000	0.000	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.824	0.910	17.206	-0.344	-0.344	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.067	-0.044	16.566	0.097	0.097	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.006	-0.001	12.893	0.043	0.043	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.901	-0.969	12.366	0.625	0.625	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.111	-0.074	12.289	0.301	0.301	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.035	0.006	10.668	0.157	0.157	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.095	0.034	5.086	0.000	0.210	-0.001	-0.003	-0.206	0.000
71	A	336	MET	0	0.040	0.039	2.631	-3.845	-2.731	6.632	-1.654	-6.092	0.008
72	A	337	GLU	-1	-0.835	-0.951	4.223	-0.090	0.114	0.000	-0.036	-0.167	0.000
73	A	338	VAL	0	-0.027	-0.012	6.626	-0.452	-0.452	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.030	-0.005	2.708	-3.587	-0.780	2.287	-1.129	-3.965	0.009
75	A	340	MET	0	-0.018	0.081	2.548	-3.100	0.103	1.888	-1.526	-3.566	-0.016
76	A	341	MET	0	-0.021	-0.009	3.565	0.305	0.357	0.014	0.193	-0.259	0.000
77	A	342	GLY	0	-0.021	-0.006	5.442	-0.121	-0.121	0.000	0.000	0.000	0.000
78	A	343	LEU	0	0.000	0.002	2.219	-3.331	-1.456	3.827	-1.358	-4.344	0.007
79	A	344	MET	0	-0.021	0.004	4.208	-0.649	-0.419	0.001	-0.062	-0.169	0.000
80	A	345	TRP	0	0.014	0.001	7.166	0.037	0.037	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.764	0.865	2.066	-2.520	-2.141	3.573	-1.630	-2.322	0.015
82	A	347	SER	0	-0.008	-0.018	7.259	-0.123	-0.123	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.028	0.008	9.930	0.025	0.025	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.916	-0.956	12.508	-0.245	-0.245	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.053	-0.025	13.077	0.017	0.017	0.000	0.000	0.000	0.000
86	A	351	PRO	0	0.017	0.003	13.511	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.025	-0.008	13.827	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.908	0.961	11.490	0.408	0.408	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.003	0.010	4.950	0.016	0.016	0.000	0.000	0.000	0.000
90	A	355	ILE	0	-0.012	0.002	8.227	-0.130	-0.130	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.027	0.005	2.464	-4.041	-0.574	2.497	-1.154	-4.809	0.015
92	A	357	ALA	0	0.059	0.025	4.642	-1.569	-1.451	-0.001	-0.011	-0.106	0.000
93	A	358	PRO	0	-0.063	-0.030	7.399	0.350	0.350	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.863	-0.931	10.971	-0.837	-0.837	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.061	-0.030	6.329	0.019	0.019	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.015	-0.001	8.742	-0.075	-0.075	0.000	0.000	0.000	0.000
97	A	362	LEU	0	-0.018	-0.005	6.890	0.073	0.073	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.814	-0.914	10.269	-0.312	-0.312	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.829	0.908	10.340	-0.174	-0.174	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.878	-0.963	10.537	0.115	0.115	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.762	-0.849	10.563	-0.456	-0.456	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.047	0.015	7.535	0.011	0.011	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.853	0.923	8.290	0.039	0.039	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.088	-0.030	9.761	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	370	VAL	0	-0.025	-0.002	6.364	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.946	-0.967	8.224	1.151	1.151	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.049	0.010	7.673	0.206	0.206	0.000	0.000	0.000	0.000
108	A	373	ILE	0	0.014	0.006	2.775	-2.040	0.114	0.729	-1.144	-1.739	0.009
109	A	374	LEU	0	-0.054	-0.024	5.578	-0.188	-0.188	0.000	0.000	0.000	0.000
110	A	375	GLU	-1	-0.896	-0.938	8.289	1.112	1.112	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.046	0.005	3.131	-1.935	-0.207	0.159	-0.603	-1.284	0.003
112	A	377	PHE	0	0.004	-0.003	3.208	-1.544	-0.705	0.027	-0.260	-0.606	0.002
113	A	378	ASP	-1	-0.801	-0.902	6.586	0.091	0.091	0.000	0.000	0.000	0.000
114	A	379	MET	0	-0.071	-0.003	7.328	-0.146	-0.146	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.012	0.002	2.570	-1.277	-0.307	0.391	-0.239	-1.121	-0.001
116	A	381	LEU	0	0.029	0.010	7.025	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.010	0.003	9.940	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.027	-0.022	9.230	0.017	0.017	0.000	0.000	0.000	0.000
119	A	384	THR	0	0.014	-0.002	8.400	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.037	-0.016	10.955	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.960	1.001	14.148	-0.114	-0.114	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.032	-0.007	10.750	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.878	0.922	13.563	0.152	0.152	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.998	-0.993	16.661	0.046	0.046	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.059	-0.025	17.489	0.003	0.003	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.975	0.991	19.201	0.075	0.075	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.028	0.003	13.368	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.018	-0.018	17.289	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.034	0.015	13.853	0.012	0.012	0.000	0.000	0.000	0.000
130	A	395	LYS	1	0.985	0.978	16.391	0.196	0.196	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.729	-0.820	18.022	-0.055	-0.055	0.000	0.000	0.000	0.000
132	A	397	TYR	0	-0.020	-0.022	9.117	0.056	0.056	0.000	0.000	0.000	0.000
133	A	398	LEU	0	0.002	0.009	13.452	0.014	0.014	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.061	-0.016	15.336	0.008	0.008	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.056	0.023	12.802	0.027	0.027	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.863	0.924	8.892	0.680	0.680	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.017	0.009	12.296	0.034	0.034	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.058	-0.040	15.268	0.032	0.032	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.017	-0.005	10.123	0.033	0.033	0.000	0.000	0.000	0.000
140	A	405	LEU	0	-0.019	-0.003	13.576	0.074	0.074	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.035	-0.035	14.422	0.048	0.048	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.045	-0.007	16.519	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	408	SER	0	0.046	0.059	15.576	0.114	0.114	0.000	0.000	0.000	0.000
144	A	409	SER	0	-0.046	-0.010	17.209	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	410	MET	0	0.037	0.008	19.465	0.035	0.035	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.031	0.019	20.728	0.019	0.019	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.069	0.049	25.063	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	413	LEU	0	0.043	0.024	22.748	0.025	0.025	0.000	0.000	0.000	0.000
149	A	414	VAL	0	-0.007	-0.007	26.863	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.032	-0.010	27.065	0.003	0.003	0.000	0.000	0.000	0.000
151	A	416	ALA	0	0.005	-0.003	29.806	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.017	-0.015	29.818	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.050	-0.047	28.262	0.008	0.008	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.880	-0.913	31.772	0.048	0.048	0.000	0.000	0.000	0.000
155	A	420	ALA	0	-0.027	-0.027	32.062	0.010	0.010	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.890	-0.952	31.575	0.041	0.041	0.000	0.000	0.000	0.000
157	A	422	SER	0	0.019	-0.015	25.970	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.031	0.014	26.403	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.972	0.989	27.352	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.930	0.978	26.710	0.010	0.010	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.022	0.006	20.719	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	427	ALA	0	-0.005	0.006	24.420	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.024	-0.018	26.230	0.002	0.002	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.011	0.008	22.051	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.050	0.031	19.867	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.021	0.001	22.686	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.045	0.040	25.189	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.038	-0.032	18.629	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.019	-0.035	22.065	0.000	0.000	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.894	-0.948	23.036	0.008	0.008	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.097	-0.041	22.602	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.033	0.006	19.304	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.037	0.026	22.364	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.006	-0.002	25.164	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.068	-0.050	21.522	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.004	-0.002	22.183	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.007	0.003	25.264	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.861	0.941	26.215	0.114	0.114	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.052	-0.019	26.530	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.007	0.010	28.554	0.000	0.000	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.033	-0.007	27.417	0.008	0.008	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.047	0.023	31.646	0.003	0.003	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.088	0.032	31.861	0.004	0.004	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.047	0.020	31.794	0.001	0.001	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.006	-0.014	28.753	0.015	0.015	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.017	-0.006	27.586	0.002	0.002	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.005	0.013	26.776	0.005	0.005	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.017	-0.015	25.839	0.016	0.016	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.732	0.830	20.286	0.054	0.054	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.046	0.026	22.055	0.006	0.006	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.039	0.022	21.705	0.018	0.018	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.029	-0.031	20.559	0.042	0.042	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.013	-0.004	17.149	0.016	0.016	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.003	-0.004	16.755	0.024	0.024	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.040	-0.024	17.636	0.054	0.054	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.008	0.002	13.633	0.050	0.050	0.000	0.000	0.000	0.000
197	A	462	LEU	0	-0.009	-0.004	12.998	0.046	0.046	0.000	0.000	0.000	0.000
198	A	463	SER	0	0.023	0.019	12.715	0.117	0.117	0.000	0.000	0.000	0.000
199	A	464	HIS	0	0.005	0.005	11.958	0.165	0.165	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.023	0.017	7.574	0.149	0.149	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.983	0.991	8.408	-0.582	-0.582	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.065	-0.029	9.616	0.498	0.498	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.082	0.018	5.851	0.304	0.304	0.000	0.000	0.000	0.000
204	A	469	SER	0	-0.021	-0.079	5.184	1.762	1.884	-0.001	-0.002	-0.119	0.000
205	A	470	ASN	0	0.007	-0.012	5.745	1.238	1.238	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.947	0.969	6.453	-1.687	-1.687	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.045	0.018	2.591	-0.567	0.222	1.599	-1.046	-1.343	0.005
208	A	473	MET	0	0.008	0.000	3.276	0.324	-0.393	-0.006	1.423	-0.699	-0.001
209	A	474	GLU	-1	-0.935	-0.948	5.946	1.523	1.523	0.000	0.000	0.000	0.000
210	A	475	HIS	0	-0.031	-0.023	3.109	-1.295	-0.432	0.134	-0.315	-0.682	0.001
211	A	476	LEU	0	0.014	-0.012	2.626	-2.533	-1.763	3.246	-1.023	-2.992	0.007
212	A	477	LEU	0	-0.011	0.001	5.885	-0.966	-0.966	0.000	0.000	0.000	0.000
213	A	478	ASN	0	0.008	0.002	8.851	-0.672	-0.672	0.000	0.000	0.000	0.000
214	A	479	MET	0	-0.023	-0.004	5.883	-0.429	-0.429	0.000	0.000	0.000	0.000
215	A	480	LYS	1	0.953	0.977	8.948	-1.394	-1.394	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.069	-0.024	11.194	-0.284	-0.284	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.927	0.971	12.103	-0.820	-0.820	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.033	-0.017	13.799	-0.096	-0.096	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.053	-0.011	10.012	-0.147	-0.147	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.023	-0.027	7.802	-0.136	-0.136	0.000	0.000	0.000	0.000
221	A	486	PRO	0	-0.038	0.006	10.868	0.139	0.139	0.000	0.000	0.000	0.000
222	A	487	VAL	0	0.033	0.010	8.333	-0.159	-0.159	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.041	-0.036	11.162	0.052	0.052	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.888	-0.940	11.861	-0.485	-0.485	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.033	0.032	11.237	0.136	0.136	0.000	0.000	0.000	0.000
226	A	491	LEU	0	0.000	-0.009	5.881	0.164	0.164	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.059	-0.048	9.711	0.445	0.445	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.984	-0.983	11.801	0.216	0.216	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.089	-0.040	9.967	0.006	0.006	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.974	-0.978	6.516	1.583	1.583	0.000	0.000	0.000	0.000
232	A	504	HOH	0	-0.037	-0.032	2.610	-1.120	-0.217	0.927	-0.767	-1.064	0.004

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Interactive mode: IFIE and PIEDA for fragment #231(A:1:W23 )