FMO DATABASE

FMODB ID: XMJZP

Calculation Name: 3OMQ-B-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

Ligand of Interest (LOI): W23

Structure Source: PDB

PDB ID: 3OMQ

Chain ID: B

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2017-06-23

Reference:

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	233
LigandResidueName	W23
LigandFragmentNumber	233
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3042821.337991
FMO2-HF: Nuclear repulsion	2946571.105758
FMO2-HF: Total energy	-96250.232233
FMO2-MP2: Total energy	-96518.825058

3D Structure Molmil

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.
-63.828	-38.254	49.737	-23.025	-52.282	-0.018

Interactive mode: IFIE and PIEDA for fragment #233(D:1:W23)

Summations of interaction energy for fragment #233(D: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.
-63.828	-38.254	49.737	-23.025	-52.282	0.018

Interaction energy analysis for fragmet #233(D:1:W23)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.029

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	D	264	SER	1	0.723	0.831	27.062	0.078	0.078	0.000	0.000	0.000	0.000
2	D	265	PRO	0	0.124	0.048	25.671	-0.009	-0.009	0.000	0.000	0.000	0.000
3	D	266	GLU	-1	-0.776	-0.887	23.555	-0.272	-0.272	0.000	0.000	0.000	0.000
4	D	267	GLN	0	0.031	0.025	24.467	-0.011	-0.011	0.000	0.000	0.000	0.000
5	D	268	LEU	0	0.016	0.036	20.045	-0.006	-0.006	0.000	0.000	0.000	0.000
6	D	269	VAL	0	0.006	-0.021	19.191	-0.034	-0.034	0.000	0.000	0.000	0.000
7	D	270	LEU	0	-0.020	0.002	19.728	-0.045	-0.045	0.000	0.000	0.000	0.000
8	D	271	THR	0	0.042	0.010	20.010	-0.051	-0.051	0.000	0.000	0.000	0.000
9	D	272	LEU	0	-0.006	-0.007	15.812	-0.037	-0.037	0.000	0.000	0.000	0.000
10	D	273	LEU	0	-0.059	-0.030	15.304	-0.078	-0.078	0.000	0.000	0.000	0.000
11	D	274	GLU	-1	-0.918	-0.964	15.950	-0.482	-0.482	0.000	0.000	0.000	0.000
12	D	275	ALA	0	0.014	0.008	14.831	-0.046	-0.046	0.000	0.000	0.000	0.000
13	D	276	GLU	-1	-0.773	-0.836	10.760	-1.306	-1.306	0.000	0.000	0.000	0.000
14	D	277	PRO	0	0.004	0.018	8.063	0.126	0.126	0.000	0.000	0.000	0.000
15	D	278	PRO	0	-0.039	-0.023	10.768	0.044	0.044	0.000	0.000	0.000	0.000
16	D	279	HIS	0	-0.008	-0.010	6.982	-0.764	-0.764	0.000	0.000	0.000	0.000
17	D	280	VAL	0	-0.029	-0.001	5.519	0.577	0.577	0.000	0.000	0.000	0.000
18	D	281	LEU	0	0.021	0.010	6.748	-0.202	-0.202	0.000	0.000	0.000	0.000
19	D	282	ILE	0	-0.046	-0.029	6.393	-0.043	-0.043	0.000	0.000	0.000	0.000
20	D	283	SER	0	0.030	0.014	9.104	-0.037	-0.037	0.000	0.000	0.000	0.000
21	D	284	ARG	1	0.793	0.853	11.001	0.800	0.800	0.000	0.000	0.000	0.000
22	D	285	PRO	0	-0.020	-0.001	11.567	0.110	0.110	0.000	0.000	0.000	0.000
23	D	286	SER	0	-0.007	-0.002	14.606	0.035	0.035	0.000	0.000	0.000	0.000
24	D	287	ALA	0	-0.023	-0.018	16.317	0.082	0.082	0.000	0.000	0.000	0.000
25	D	288	PRO	0	0.013	0.010	15.351	-0.063	-0.063	0.000	0.000	0.000	0.000
26	D	289	PHE	0	0.011	0.021	10.063	-0.017	-0.017	0.000	0.000	0.000	0.000
27	D	290	THR	0	-0.017	-0.018	10.873	0.117	0.117	0.000	0.000	0.000	0.000
28	D	291	GLU	-1	-0.757	-0.882	8.613	0.854	0.854	0.000	0.000	0.000	0.000
29	D	292	ALA	0	0.053	0.030	8.411	0.022	0.022	0.000	0.000	0.000	0.000
30	D	293	SER	0	-0.011	-0.017	9.990	-0.086	-0.086	0.000	0.000	0.000	0.000
31	D	294	MET	0	0.022	0.024	5.266	-0.308	-0.308	0.000	0.000	0.000	0.000
32	D	295	MET	0	0.042	0.049	2.699	-2.931	-0.936	0.659	-0.981	-1.673	0.010
33	D	296	MET	0	-0.012	0.026	5.840	-0.181	-0.181	0.000	0.000	0.000	0.000
34	D	297	SER	0	-0.029	-0.041	7.517	-0.362	-0.362	0.000	0.000	0.000	0.000
35	D	298	LEU	0	0.001	0.006	2.398	-3.412	-0.973	1.693	-1.053	-3.079	0.005
36	D	299	THR	0	-0.008	-0.030	2.558	-6.715	-4.462	0.816	-1.142	-1.927	-0.018
37	D	300	LYS	1	0.800	0.914	5.018	0.452	0.552	-0.001	-0.004	-0.094	0.000
38	D	301	LEU	0	-0.042	-0.012	2.250	-1.003	0.239	2.119	-0.740	-2.620	0.004
39	D	302	ALA	0	0.045	0.004	2.248	-2.063	-0.503	1.513	-0.978	-2.096	0.002
40	D	303	ASP	-1	-0.839	-0.915	3.692	0.116	0.258	0.041	0.005	-0.189	0.000
41	D	304	LYS	1	0.891	0.946	6.403	3.195	3.195	0.000	0.000	0.000	0.000
42	D	305	GLU	-1	-0.781	-0.871	1.602	-31.601	-39.546	18.181	-6.595	-3.641	-0.063
43	D	306	LEU	0	0.057	0.042	5.545	0.775	0.775	0.000	0.000	0.000	0.000
44	D	307	VAL	0	0.002	0.005	8.292	0.310	0.310	0.000	0.000	0.000	0.000
45	D	308	HIS	0	-0.003	-0.017	7.485	0.380	0.380	0.000	0.000	0.000	0.000
46	D	309	MET	0	-0.018	0.028	8.052	0.293	0.293	0.000	0.000	0.000	0.000
47	D	310	ILE	0	0.005	0.003	9.522	0.244	0.244	0.000	0.000	0.000	0.000
48	D	311	SER	0	-0.051	-0.044	12.032	0.150	0.150	0.000	0.000	0.000	0.000
49	D	312	TRP	0	-0.030	-0.002	10.600	0.088	0.088	0.000	0.000	0.000	0.000
50	D	313	ALA	0	0.042	0.004	12.684	0.110	0.110	0.000	0.000	0.000	0.000
51	D	314	LYS	1	0.862	0.919	14.817	0.226	0.226	0.000	0.000	0.000	0.000
52	D	315	LYS	1	0.814	0.920	14.417	0.817	0.817	0.000	0.000	0.000	0.000
53	D	316	ILE	0	-0.025	0.002	15.175	0.023	0.023	0.000	0.000	0.000	0.000
54	D	317	PRO	0	-0.001	-0.003	19.418	0.041	0.041	0.000	0.000	0.000	0.000
55	D	318	GLY	0	-0.018	-0.021	22.668	0.006	0.006	0.000	0.000	0.000	0.000
56	D	319	PHE	0	0.001	-0.015	16.917	0.038	0.038	0.000	0.000	0.000	0.000
57	D	320	VAL	0	-0.004	0.001	20.379	0.027	0.027	0.000	0.000	0.000	0.000
58	D	321	GLU	-1	-0.822	-0.902	22.254	-0.070	-0.070	0.000	0.000	0.000	0.000
59	D	322	LEU	0	-0.045	0.001	21.524	0.025	0.025	0.000	0.000	0.000	0.000
60	D	323	SER	0	-0.005	-0.020	25.058	-0.022	-0.022	0.000	0.000	0.000	0.000
61	D	324	LEU	0	-0.010	-0.018	22.246	-0.003	-0.003	0.000	0.000	0.000	0.000
62	D	325	PHE	0	0.034	0.020	22.256	0.003	0.003	0.000	0.000	0.000	0.000
63	D	326	ASP	-1	-0.749	-0.870	21.662	0.270	0.270	0.000	0.000	0.000	0.000
64	D	327	GLN	0	-0.096	-0.055	19.337	-0.012	-0.012	0.000	0.000	0.000	0.000
65	D	328	VAL	0	0.027	0.020	17.098	-0.055	-0.055	0.000	0.000	0.000	0.000
66	D	329	ARG	1	0.819	0.907	16.894	-0.437	-0.437	0.000	0.000	0.000	0.000
67	D	330	LEU	0	-0.011	-0.024	16.964	0.104	0.104	0.000	0.000	0.000	0.000
68	D	331	LEU	0	-0.007	-0.003	13.145	0.009	0.009	0.000	0.000	0.000	0.000
69	D	332	GLU	-1	-0.792	-0.888	12.530	0.985	0.985	0.000	0.000	0.000	0.000
70	D	333	SER	0	-0.032	-0.006	13.287	0.211	0.211	0.000	0.000	0.000	0.000
71	D	334	CYS	0	-0.047	-0.010	10.832	-0.012	-0.012	0.000	0.000	0.000	0.000
72	D	335	TRP	0	0.077	0.015	5.159	0.252	0.454	-0.001	-0.003	-0.198	0.000
73	D	336	MET	0	0.034	0.032	2.655	-4.649	-2.945	4.597	-1.290	-5.011	0.010
74	D	337	GLU	-1	-0.777	-0.875	4.280	0.159	0.366	0.000	-0.032	-0.174	0.000
75	D	338	VAL	0	0.000	-0.003	6.561	-0.501	-0.501	0.000	0.000	0.000	0.000
76	D	339	LEU	0	-0.008	0.009	2.828	-3.254	-0.756	1.146	-0.912	-2.732	0.007
77	D	340	MET	0	-0.035	-0.007	2.171	-1.474	0.113	4.425	-1.541	-4.471	-0.002
78	D	341	MET	0	-0.012	0.000	3.261	0.402	0.276	0.012	0.366	-0.252	0.000
79	D	342	GLY	0	0.000	0.007	5.021	-0.174	-0.105	-0.001	-0.007	-0.061	0.000
80	D	343	LEU	0	0.014	0.013	2.395	-3.888	-1.994	3.789	-1.308	-4.375	0.007
81	D	344	MET	0	-0.021	0.000	4.386	-0.544	-0.312	0.001	-0.053	-0.181	0.000
82	D	345	TRP	0	-0.048	-0.020	7.064	0.131	0.131	0.000	0.000	0.000	0.000
83	D	346	ARG	1	0.735	0.822	2.297	7.274	8.433	0.493	-0.645	-1.007	0.001
84	D	347	SER	0	0.009	-0.008	7.352	-0.050	-0.050	0.000	0.000	0.000	0.000
85	D	348	ILE	0	0.011	0.019	9.984	0.085	0.085	0.000	0.000	0.000	0.000
86	D	349	ASP	-1	-0.857	-0.939	12.685	-0.585	-0.585	0.000	0.000	0.000	0.000
87	D	350	HIS	0	-0.042	-0.010	12.291	0.079	0.079	0.000	0.000	0.000	0.000
88	D	351	PRO	0	-0.016	-0.010	13.924	0.014	0.014	0.000	0.000	0.000	0.000
89	D	352	GLY	0	-0.003	0.003	12.666	0.027	0.027	0.000	0.000	0.000	0.000
90	D	353	LYS	1	0.827	0.895	11.240	0.539	0.539	0.000	0.000	0.000	0.000
91	D	354	LEU	0	-0.009	0.003	4.921	0.021	0.021	0.000	0.000	0.000	0.000
92	D	355	ILE	0	0.020	0.009	8.099	-0.079	-0.079	0.000	0.000	0.000	0.000
93	D	356	PHE	0	0.024	0.001	2.219	-4.698	-1.165	3.083	-1.316	-5.300	0.008
94	D	357	ALA	0	0.021	0.007	4.640	-1.700	-1.566	-0.001	-0.015	-0.118	0.000
95	D	358	PRO	0	-0.030	-0.027	7.374	0.365	0.365	0.000	0.000	0.000	0.000
96	D	359	ASP	-1	-0.869	-0.902	10.768	-1.007	-1.007	0.000	0.000	0.000	0.000
97	D	360	LEU	0	-0.007	-0.007	6.248	0.161	0.161	0.000	0.000	0.000	0.000
98	D	361	VAL	0	0.012	0.011	8.597	-0.181	-0.181	0.000	0.000	0.000	0.000
99	D	362	LEU	0	-0.024	-0.007	6.432	0.055	0.055	0.000	0.000	0.000	0.000
100	D	363	ASP	-1	-0.842	-0.928	10.099	-0.525	-0.525	0.000	0.000	0.000	0.000
101	D	364	ARG	1	0.786	0.846	9.858	0.012	0.012	0.000	0.000	0.000	0.000
102	D	365	ASP	-1	-0.788	-0.889	9.804	-0.045	-0.045	0.000	0.000	0.000	0.000
103	D	366	GLU	-1	-0.749	-0.833	10.219	-0.720	-0.720	0.000	0.000	0.000	0.000
104	D	367	GLY	0	0.040	0.022	7.487	0.002	0.002	0.000	0.000	0.000	0.000
105	D	368	LYS	1	0.814	0.879	8.125	0.204	0.204	0.000	0.000	0.000	0.000
106	D	369	CYS	0	-0.103	-0.020	9.673	0.059	0.059	0.000	0.000	0.000	0.000
107	D	370	VAL	0	0.001	-0.015	6.515	0.045	0.045	0.000	0.000	0.000	0.000
108	D	371	GLU	-1	-0.833	-0.893	8.744	1.179	1.179	0.000	0.000	0.000	0.000
109	D	372	GLY	0	0.048	0.024	7.130	0.161	0.161	0.000	0.000	0.000	0.000
110	D	373	ILE	0	-0.018	-0.025	2.677	-2.719	-0.219	1.363	-1.536	-2.326	0.015
111	D	374	LEU	0	-0.010	-0.007	4.889	-0.321	-0.230	-0.001	-0.001	-0.089	0.000
112	D	375	GLU	-1	-0.813	-0.900	7.566	1.218	1.218	0.000	0.000	0.000	0.000
113	D	376	ILE	0	0.019	0.006	2.605	-4.134	-1.257	1.969	-1.470	-3.376	0.013
114	D	377	PHE	0	-0.013	-0.013	2.837	-2.283	-0.992	0.149	-0.478	-0.962	0.005
115	D	378	ASP	-1	-0.747	-0.834	6.487	-0.135	-0.135	0.000	0.000	0.000	0.000
116	D	379	MET	0	-0.038	0.000	7.794	0.010	0.010	0.000	0.000	0.000	0.000
117	D	380	LEU	0	0.036	0.027	2.644	-1.245	-0.277	0.396	-0.243	-1.121	-0.002
118	D	381	LEU	0	0.023	0.030	6.923	0.090	0.090	0.000	0.000	0.000	0.000
119	D	382	ALA	0	-0.004	0.013	9.866	0.041	0.041	0.000	0.000	0.000	0.000
120	D	383	THR	0	-0.019	-0.029	9.129	0.066	0.066	0.000	0.000	0.000	0.000
121	D	384	THR	0	-0.015	-0.027	8.523	-0.023	-0.023	0.000	0.000	0.000	0.000
122	D	385	SER	0	-0.040	-0.027	11.004	0.022	0.022	0.000	0.000	0.000	0.000
123	D	386	ARG	1	0.804	0.900	14.106	0.041	0.041	0.000	0.000	0.000	0.000
124	D	387	PHE	0	0.050	0.002	9.893	0.035	0.035	0.000	0.000	0.000	0.000
125	D	388	ARG	1	0.845	0.920	13.889	0.446	0.446	0.000	0.000	0.000	0.000
126	D	389	GLU	-1	-0.867	-0.920	16.813	-0.053	-0.053	0.000	0.000	0.000	0.000
127	D	390	LEU	0	-0.020	-0.022	17.273	0.019	0.019	0.000	0.000	0.000	0.000
128	D	391	LYS	1	0.851	0.933	19.297	0.185	0.185	0.000	0.000	0.000	0.000
129	D	392	LEU	0	-0.032	0.011	13.386	0.005	0.005	0.000	0.000	0.000	0.000
130	D	393	GLN	0	-0.011	-0.019	17.129	-0.057	-0.057	0.000	0.000	0.000	0.000
131	D	394	HIS	0	0.086	0.042	13.292	0.026	0.026	0.000	0.000	0.000	0.000
132	D	395	LYS	1	0.841	0.906	16.078	0.309	0.309	0.000	0.000	0.000	0.000
133	D	396	GLU	-1	-0.765	-0.870	17.268	-0.166	-0.166	0.000	0.000	0.000	0.000
134	D	397	TYR	0	-0.021	-0.037	8.908	0.015	0.015	0.000	0.000	0.000	0.000
135	D	398	LEU	0	0.003	0.013	12.984	0.020	0.020	0.000	0.000	0.000	0.000
136	D	399	CYS	0	-0.052	-0.018	14.801	0.045	0.045	0.000	0.000	0.000	0.000
137	D	400	VAL	0	0.014	0.001	11.983	0.058	0.058	0.000	0.000	0.000	0.000
138	D	401	LYS	1	0.860	0.925	8.370	1.216	1.216	0.000	0.000	0.000	0.000
139	D	402	ALA	0	-0.002	0.005	12.032	0.058	0.058	0.000	0.000	0.000	0.000
140	D	403	MET	0	-0.038	-0.033	15.412	0.053	0.053	0.000	0.000	0.000	0.000
141	D	404	ILE	0	-0.012	-0.005	9.157	0.073	0.073	0.000	0.000	0.000	0.000
142	D	405	LEU	0	-0.001	0.008	12.889	0.128	0.128	0.000	0.000	0.000	0.000
143	D	406	LEU	0	-0.011	-0.008	14.380	0.059	0.059	0.000	0.000	0.000	0.000
144	D	407	ASN	0	-0.070	-0.006	12.218	-0.028	-0.028	0.000	0.000	0.000	0.000
145	D	408	SER	0	-0.019	-0.018	15.094	0.225	0.225	0.000	0.000	0.000	0.000
146	D	409	SER	0	-0.009	-0.011	16.784	-0.132	-0.132	0.000	0.000	0.000	0.000
147	D	410	MET	0	-0.011	0.004	19.403	0.044	0.044	0.000	0.000	0.000	0.000
148	D	411	TYR	0	-0.044	-0.045	18.630	-0.066	-0.066	0.000	0.000	0.000	0.000
149	D	412	PRO	0	0.005	-0.006	22.698	-0.032	-0.032	0.000	0.000	0.000	0.000
150	D	413	LEU	0	0.021	0.031	24.275	0.039	0.039	0.000	0.000	0.000	0.000
151	D	414	VAL	0	-0.014	-0.008	26.463	-0.014	-0.014	0.000	0.000	0.000	0.000
152	D	415	THR	0	-0.037	-0.032	27.201	0.003	0.003	0.000	0.000	0.000	0.000
153	D	416	ALA	0	-0.007	-0.010	29.641	-0.007	-0.007	0.000	0.000	0.000	0.000
154	D	417	THR	0	-0.026	-0.021	32.530	-0.010	-0.010	0.000	0.000	0.000	0.000
155	D	418	GLN	0	-0.025	0.002	30.255	0.012	0.012	0.000	0.000	0.000	0.000
156	D	419	ASP	-1	-0.711	-0.815	27.909	0.182	0.182	0.000	0.000	0.000	0.000
157	D	420	ALA	0	0.007	0.011	30.044	0.013	0.013	0.000	0.000	0.000	0.000
158	D	421	ASP	-1	-0.833	-0.915	30.814	0.063	0.063	0.000	0.000	0.000	0.000
159	D	422	SER	0	-0.010	-0.037	26.617	-0.020	-0.020	0.000	0.000	0.000	0.000
160	D	423	SER	0	-0.023	-0.004	27.331	0.003	0.003	0.000	0.000	0.000	0.000
161	D	424	ARG	1	0.870	0.905	28.606	-0.066	-0.066	0.000	0.000	0.000	0.000
162	D	425	LYS	1	0.810	0.907	26.323	-0.043	-0.043	0.000	0.000	0.000	0.000
163	D	426	LEU	0	0.078	0.043	21.149	-0.023	-0.023	0.000	0.000	0.000	0.000
164	D	427	ALA	0	0.015	0.006	24.483	-0.003	-0.003	0.000	0.000	0.000	0.000
165	D	428	HIS	0	0.012	0.011	26.815	0.001	0.001	0.000	0.000	0.000	0.000
166	D	429	LEU	0	0.007	0.027	19.590	-0.023	-0.023	0.000	0.000	0.000	0.000
167	D	430	LEU	0	0.032	0.016	21.713	-0.021	-0.021	0.000	0.000	0.000	0.000
168	D	431	ASN	0	-0.053	-0.013	23.532	-0.003	-0.003	0.000	0.000	0.000	0.000
169	D	432	ALA	0	-0.031	-0.011	23.936	-0.014	-0.014	0.000	0.000	0.000	0.000
170	D	433	VAL	0	0.042	0.006	18.748	-0.033	-0.033	0.000	0.000	0.000	0.000
171	D	434	THR	0	-0.018	-0.011	21.752	-0.004	-0.004	0.000	0.000	0.000	0.000
172	D	435	ASP	-1	-0.818	-0.914	24.241	-0.044	-0.044	0.000	0.000	0.000	0.000
173	D	436	ALA	0	-0.039	-0.018	21.603	-0.014	-0.014	0.000	0.000	0.000	0.000
174	D	437	LEU	0	0.057	0.018	18.998	-0.018	-0.018	0.000	0.000	0.000	0.000
175	D	438	VAL	0	0.022	0.013	22.100	-0.007	-0.007	0.000	0.000	0.000	0.000
176	D	439	TRP	0	0.042	0.021	24.877	-0.009	-0.009	0.000	0.000	0.000	0.000
177	D	440	VAL	0	-0.031	-0.014	20.665	-0.014	-0.014	0.000	0.000	0.000	0.000
178	D	441	ILE	0	0.019	0.006	21.445	-0.008	-0.008	0.000	0.000	0.000	0.000
179	D	442	ALA	0	-0.009	0.010	24.602	-0.003	-0.003	0.000	0.000	0.000	0.000
180	D	443	LYS	1	0.824	0.919	26.330	0.160	0.160	0.000	0.000	0.000	0.000
181	D	444	SER	0	-0.037	-0.017	23.319	-0.013	-0.013	0.000	0.000	0.000	0.000
182	D	445	GLY	0	0.019	0.003	24.981	-0.003	-0.003	0.000	0.000	0.000	0.000
183	D	446	ILE	0	-0.038	-0.005	24.877	0.005	0.005	0.000	0.000	0.000	0.000
184	D	447	SER	0	0.048	0.026	28.723	0.003	0.003	0.000	0.000	0.000	0.000
185	D	448	SER	0	0.065	0.026	30.304	0.006	0.006	0.000	0.000	0.000	0.000
186	D	449	GLN	0	0.048	0.027	30.077	0.001	0.001	0.000	0.000	0.000	0.000
187	D	450	GLN	0	0.021	-0.004	27.760	0.011	0.011	0.000	0.000	0.000	0.000
188	D	451	GLN	0	-0.043	-0.014	26.056	0.009	0.009	0.000	0.000	0.000	0.000
189	D	452	SER	0	0.021	0.000	25.463	0.007	0.007	0.000	0.000	0.000	0.000
190	D	453	MET	0	-0.012	0.008	24.617	0.023	0.023	0.000	0.000	0.000	0.000
191	D	454	ARG	1	0.824	0.900	20.235	0.170	0.170	0.000	0.000	0.000	0.000
192	D	455	LEU	0	0.018	0.010	21.070	0.004	0.004	0.000	0.000	0.000	0.000
193	D	456	ALA	0	0.024	0.009	21.452	0.024	0.024	0.000	0.000	0.000	0.000
194	D	457	ASN	0	-0.020	-0.024	19.194	0.035	0.035	0.000	0.000	0.000	0.000
195	D	458	LEU	0	0.023	0.009	16.015	0.015	0.015	0.000	0.000	0.000	0.000
196	D	459	LEU	0	-0.011	-0.005	16.595	0.035	0.035	0.000	0.000	0.000	0.000
197	D	460	MET	0	-0.031	-0.014	17.458	0.065	0.065	0.000	0.000	0.000	0.000
198	D	461	LEU	0	-0.015	-0.009	13.271	0.070	0.070	0.000	0.000	0.000	0.000
199	D	462	LEU	0	0.016	0.016	12.520	0.040	0.040	0.000	0.000	0.000	0.000
200	D	463	SER	0	-0.001	0.006	12.800	0.151	0.151	0.000	0.000	0.000	0.000
201	D	464	HIS	0	-0.009	-0.004	12.005	0.228	0.228	0.000	0.000	0.000	0.000
202	D	465	VAL	0	0.008	0.006	7.774	0.144	0.144	0.000	0.000	0.000	0.000
203	D	466	ARG	1	0.816	0.889	8.376	-0.924	-0.924	0.000	0.000	0.000	0.000
204	D	467	HIS	0	0.024	0.007	9.931	0.508	0.508	0.000	0.000	0.000	0.000
205	D	468	ALA	0	0.041	0.005	5.615	0.380	0.380	0.000	0.000	0.000	0.000
206	D	469	SER	0	-0.040	-0.025	5.200	2.091	2.221	-0.001	-0.002	-0.127	0.000
207	D	470	ASN	0	-0.041	-0.019	6.281	1.276	1.276	0.000	0.000	0.000	0.000
208	D	471	LYS	1	0.790	0.891	6.514	-1.507	-1.507	0.000	0.000	0.000	0.000
209	D	472	GLY	0	0.041	0.015	2.687	0.293	1.289	1.094	-0.751	-1.338	0.004
210	D	473	MET	0	-0.029	-0.008	3.404	0.498	0.198	0.006	0.772	-0.477	0.001
211	D	474	GLU	-1	-0.860	-0.939	6.734	1.777	1.777	0.000	0.000	0.000	0.000
212	D	475	HIS	0	-0.020	-0.020	2.550	-2.076	-1.308	1.322	-0.580	-1.510	0.004
213	D	476	LEU	0	0.005	-0.006	2.564	-2.999	-1.663	0.877	-0.491	-1.721	0.007
214	D	477	LEU	0	0.042	0.021	5.481	-1.266	-1.228	-0.001	-0.001	-0.036	0.000
215	D	478	ASN	0	-0.041	-0.029	8.436	-0.947	-0.947	0.000	0.000	0.000	0.000
216	D	479	MET	0	-0.046	-0.014	5.164	-0.642	-0.642	0.000	0.000	0.000	0.000
217	D	480	LYS	1	0.805	0.904	8.436	-2.079	-2.079	0.000	0.000	0.000	0.000
218	D	481	CYS	0	-0.052	-0.017	10.718	-0.421	-0.421	0.000	0.000	0.000	0.000
219	D	482	LYS	1	0.806	0.876	10.747	-1.341	-1.341	0.000	0.000	0.000	0.000
220	D	483	ASN	0	-0.071	-0.031	12.988	-0.224	-0.224	0.000	0.000	0.000	0.000
221	D	484	VAL	0	-0.010	0.010	11.163	-0.167	-0.167	0.000	0.000	0.000	0.000
222	D	485	VAL	0	-0.016	-0.007	7.239	-0.205	-0.205	0.000	0.000	0.000	0.000
223	D	486	PRO	0	-0.002	0.010	10.342	0.070	0.070	0.000	0.000	0.000	0.000
224	D	487	VAL	0	0.032	0.006	8.274	-0.329	-0.329	0.000	0.000	0.000	0.000
225	D	488	TYR	0	-0.003	-0.022	10.073	-0.246	-0.246	0.000	0.000	0.000	0.000
226	D	489	ASP	-1	-0.837	-0.922	11.503	0.163	0.163	0.000	0.000	0.000	0.000
227	D	490	LEU	0	0.020	0.024	11.138	0.149	0.149	0.000	0.000	0.000	0.000
228	D	491	LEU	0	-0.018	-0.032	5.789	0.227	0.227	0.000	0.000	0.000	0.000
229	D	492	LEU	0	-0.057	-0.026	9.707	0.550	0.550	0.000	0.000	0.000	0.000
230	D	493	GLU	-1	-0.955	-0.970	11.897	0.535	0.535	0.000	0.000	0.000	0.000
231	D	494	MET	0	-0.063	-0.023	10.099	-0.044	-0.044	0.000	0.000	0.000	0.000
232	D	495	LEU	-1	-0.866	-0.926	6.133	2.735	2.735	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #233(D:1:W23)