FMO DATABASE

FMODB ID: XYVN2

Calculation Name: 4OIL-A-Xray15

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: hydroxyflutamide

ligand 3-letter code: HFT

PDB ID: 4OIL

Chain ID: A

ChEMBL ID: CHEMBL1871

UniProt ID: P10275

Base Structure: X-ray

Registration Date: 2018-03-20

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	Other
Restraint	Other
Protonation	Other
Complement	SWISS Model
Water	Crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	264
LigandCharge	HFT=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3606793.043117
FMO2-HF: Nuclear repulsion	3501864.619279
FMO2-HF: Total energy	-104928.423838
FMO2-MP2: Total energy	-105226.215266

3D Structure

Snapshot

Ligand structure

HFT

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.
-93.757	-65.590	56.274	-25.274	-59.168	-0.045

Interactive mode: IFIE and PIEDA for fragment #264(:935:HFT)

Summations of interaction energy for fragment #264(:935:HFT)

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.
-93.757	-65.59	56.274	-25.274	-59.168	0.045

Interaction energy analysis for fragmet #264(:935:HFT)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : -0.011

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.	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	672	ILE	0	0.059	-0.005	27.139	0.000	0.000	0.000	0.000	0.000	0.000
2	673	PHE	0	-0.006	-0.010	20.789	0.036	0.036	0.000	0.000	0.000	0.000
3	674	LEU	0	0.021	0.004	20.784	0.060	0.060	0.000	0.000	0.000	0.000
4	675	ASN	0	0.076	0.039	21.403	0.101	0.101	0.000	0.000	0.000	0.000
5	676	VAL	0	0.000	0.007	20.647	0.032	0.032	0.000	0.000	0.000	0.000
6	677	LEU	0	-0.032	-0.016	17.079	0.044	0.044	0.000	0.000	0.000	0.000
7	678	GLU	-1	-0.940	-0.974	16.936	1.421	1.421	0.000	0.000	0.000	0.000
8	679	ALA	0	-0.020	0.003	17.827	0.060	0.060	0.000	0.000	0.000	0.000
9	680	ILE	0	-0.056	-0.031	16.675	-0.021	-0.021	0.000	0.000	0.000	0.000
10	681	GLU	-1	-0.841	-0.917	11.328	3.532	3.532	0.000	0.000	0.000	0.000
11	682	PRO	0	-0.091	-0.043	9.775	-0.189	-0.189	0.000	0.000	0.000	0.000
12	683	GLY	0	0.051	0.030	11.707	0.217	0.217	0.000	0.000	0.000	0.000
13	684	VAL	0	-0.019	-0.015	9.397	0.518	0.518	0.000	0.000	0.000	0.000
14	685	VAL	0	-0.036	-0.014	6.298	-0.772	-0.772	0.000	0.000	0.000	0.000
15	686	CYS	0	-0.008	-0.006	7.000	1.082	1.082	0.000	0.000	0.000	0.000
16	687	ALA	0	-0.024	-0.034	6.089	-0.596	-0.596	0.000	0.000	0.000	0.000
17	688	GLY	0	-0.017	-0.006	7.436	-0.836	-0.836	0.000	0.000	0.000	0.000
18	689	HIS	1	0.818	0.894	9.700	1.830	1.830	0.000	0.000	0.000	0.000
19	690	ASP	-1	-0.763	-0.888	11.484	-0.659	-0.659	0.000	0.000	0.000	0.000
20	691	ASN	0	-0.099	-0.090	12.421	0.046	0.046	0.000	0.000	0.000	0.000
21	692	ASN	0	-0.009	0.016	15.920	0.238	0.238	0.000	0.000	0.000	0.000
22	693	GLN	0	-0.039	0.006	14.439	-0.194	-0.194	0.000	0.000	0.000	0.000
23	694	PRO	0	0.016	0.003	16.452	-0.016	-0.016	0.000	0.000	0.000	0.000
24	695	ASP	-1	-0.846	-0.924	12.895	-0.896	-0.896	0.000	0.000	0.000	0.000
25	696	SER	0	0.003	-0.014	12.592	-0.030	-0.030	0.000	0.000	0.000	0.000
26	697	PHE	0	-0.019	-0.022	7.220	-0.214	-0.214	0.000	0.000	0.000	0.000
27	698	ALA	0	0.073	0.035	8.214	-0.737	-0.737	0.000	0.000	0.000	0.000
28	699	ALA	0	0.084	0.053	8.887	-0.815	-0.815	0.000	0.000	0.000	0.000
29	700	LEU	0	-0.090	-0.036	7.516	-0.316	-0.316	0.000	0.000	0.000	0.000
30	701	LEU	0	-0.010	-0.017	2.839	-1.444	-0.854	0.413	-0.132	-0.872	0.000
31	702	SER	0	0.053	0.028	4.416	-4.272	-4.124	-0.001	-0.012	-0.136	0.000
32	703	SER	0	-0.001	0.013	6.429	-0.160	-0.160	0.000	0.000	0.000	0.000
33	704	LEU	0	0.004	0.005	2.587	-4.136	-0.165	2.130	-1.316	-4.785	0.010
34	705	ASN	0	0.011	0.022	1.786	-37.346	-34.940	13.345	-7.469	-8.281	-0.076
35	706	GLU	-1	-0.759	-0.840	3.159	-3.375	-3.255	0.058	0.282	-0.461	0.000
36	707	LEU	0	-0.057	-0.023	2.222	-2.173	-0.239	2.198	-0.854	-3.278	0.004
37	708	GLY	0	0.005	-0.006	2.797	-0.305	1.548	0.593	-0.949	-1.496	-0.005
38	709	GLU	-1	-0.746	-0.882	3.139	-0.697	-0.855	0.126	0.379	-0.347	0.000
39	710	ARG	1	0.811	0.876	6.576	4.535	4.535	0.000	0.000	0.000	0.000
40	711	GLN	0	-0.025	-0.037	2.271	2.258	2.577	5.439	-1.681	-4.077	0.006
41	712	LEU	0	0.038	0.029	6.111	1.494	1.494	0.000	0.000	0.000	0.000
42	713	VAL	0	0.026	0.025	8.511	0.849	0.849	0.000	0.000	0.000	0.000
43	714	HIS	1	0.862	0.916	8.916	-0.360	-0.360	0.000	0.000	0.000	0.000
44	715	VAL	0	0.024	0.014	8.137	0.276	0.276	0.000	0.000	0.000	0.000
45	716	VAL	0	0.023	0.008	10.855	0.085	0.085	0.000	0.000	0.000	0.000
46	717	LYS	1	0.885	0.933	13.458	-0.103	-0.103	0.000	0.000	0.000	0.000
47	718	TRP	0	0.024	0.011	12.726	0.157	0.157	0.000	0.000	0.000	0.000
48	719	ALA	0	0.027	0.008	14.622	0.004	0.004	0.000	0.000	0.000	0.000
49	720	LYS	1	0.924	0.957	16.210	0.062	0.062	0.000	0.000	0.000	0.000
50	721	ALA	0	-0.019	0.004	18.486	-0.079	-0.079	0.000	0.000	0.000	0.000
51	722	LEU	0	0.021	0.019	16.191	0.058	0.058	0.000	0.000	0.000	0.000
52	723	PRO	0	-0.032	-0.020	19.902	-0.115	-0.115	0.000	0.000	0.000	0.000
53	724	GLY	0	0.061	0.030	22.845	0.027	0.027	0.000	0.000	0.000	0.000
54	725	PHE	0	0.014	0.011	18.040	-0.063	-0.063	0.000	0.000	0.000	0.000
55	726	ARG	1	0.919	0.951	22.402	-0.229	-0.229	0.000	0.000	0.000	0.000
56	727	ASN	0	-0.048	-0.011	25.171	-0.022	-0.022	0.000	0.000	0.000	0.000
57	728	LEU	0	-0.009	0.012	20.616	-0.030	-0.030	0.000	0.000	0.000	0.000
58	729	HIS	1	0.922	0.967	24.572	0.045	0.045	0.000	0.000	0.000	0.000
59	730	VAL	0	0.077	0.028	22.315	0.021	0.021	0.000	0.000	0.000	0.000
60	731	ASP	-1	-0.799	-0.919	21.099	-0.324	-0.324	0.000	0.000	0.000	0.000
61	732	ASP	-1	-0.766	-0.894	20.005	0.025	0.025	0.000	0.000	0.000	0.000
62	733	GLN	0	-0.035	-0.023	19.554	0.069	0.069	0.000	0.000	0.000	0.000
63	734	MET	0	-0.028	-0.011	16.711	0.033	0.033	0.000	0.000	0.000	0.000
64	735	ALA	0	0.046	0.032	15.362	-0.039	-0.039	0.000	0.000	0.000	0.000
65	736	VAL	0	0.026	0.010	14.791	0.003	0.003	0.000	0.000	0.000	0.000
66	737	ILE	0	-0.011	0.001	12.357	0.241	0.241	0.000	0.000	0.000	0.000
67	738	GLN	0	-0.004	-0.004	10.975	0.267	0.267	0.000	0.000	0.000	0.000
68	739	TYR	0	-0.015	-0.013	10.096	-0.050	-0.050	0.000	0.000	0.000	0.000
69	740	SER	0	-0.023	-0.015	10.675	0.381	0.381	0.000	0.000	0.000	0.000
70	741	TRP	0	0.012	0.001	3.227	0.340	1.002	0.022	-0.106	-0.578	0.000
71	742	MET	0	0.018	0.029	2.706	-0.630	1.955	0.718	-0.906	-2.397	0.009
72	743	GLY	0	0.037	-0.002	3.959	2.739	2.875	0.000	-0.016	-0.120	0.000
73	744	LEU	0	0.003	-0.008	5.904	1.233	1.233	0.000	0.000	0.000	0.000
74	745	MET	0	-0.111	-0.032	2.455	-3.836	-0.930	2.932	-1.525	-4.313	0.014
75	746	VAL	0	0.024	0.021	2.629	2.846	6.215	2.977	-2.039	-4.307	0.011
76	747	PHE	0	-0.022	-0.010	3.185	-0.462	-0.927	0.161	0.663	-0.360	0.003
77	748	ALA	0	0.017	-0.009	5.386	-0.687	-0.687	0.000	0.000	0.000	0.000
78	749	MET	0	-0.074	-0.005	2.204	-5.572	-5.149	6.505	-2.287	-4.640	0.021
79	750	GLY	0	0.065	0.006	4.203	-3.107	-2.901	0.004	-0.072	-0.138	0.000
80	751	TRP	0	0.039	0.014	7.343	-1.286	-1.286	0.000	0.000	0.000	0.000
81	752	ARG	1	0.854	0.938	2.180	-23.088	-21.681	3.015	-1.808	-2.614	0.026
82	753	SER	0	0.000	-0.010	7.100	-1.099	-1.099	0.000	0.000	0.000	0.000
83	754	PHE	0	-0.053	-0.005	9.527	-0.876	-0.876	0.000	0.000	0.000	0.000
84	755	THR	0	0.010	-0.013	12.084	-0.368	-0.368	0.000	0.000	0.000	0.000
85	756	ASN	0	-0.063	-0.017	10.662	0.027	0.027	0.000	0.000	0.000	0.000
86	757	VAL	0	0.002	-0.003	12.038	-0.363	-0.363	0.000	0.000	0.000	0.000
87	758	ASN	0	0.039	0.026	14.695	-0.023	-0.023	0.000	0.000	0.000	0.000
88	759	SER	0	-0.034	-0.022	11.728	-0.009	-0.009	0.000	0.000	0.000	0.000
89	760	ARG	1	0.908	0.957	12.781	-1.266	-1.266	0.000	0.000	0.000	0.000
90	761	MET	0	-0.044	-0.025	11.699	-0.405	-0.405	0.000	0.000	0.000	0.000
91	762	LEU	0	0.017	0.014	5.850	0.228	0.228	0.000	0.000	0.000	0.000
92	763	TYR	0	0.054	0.025	7.274	-0.832	-0.832	0.000	0.000	0.000	0.000
93	764	PHE	0	-0.002	-0.011	2.337	-1.536	1.596	3.165	-1.773	-4.524	0.015
94	765	ALA	0	0.045	0.028	3.697	2.812	3.473	0.023	-0.155	-0.528	0.000
95	766	PRO	0	0.022	0.017	6.356	-0.637	-0.637	0.000	0.000	0.000	0.000
96	767	ASP	-1	-0.753	-0.855	9.384	-0.378	-0.378	0.000	0.000	0.000	0.000
97	768	LEU	0	-0.035	-0.028	5.327	-0.873	-0.873	0.000	0.000	0.000	0.000
98	769	VAL	0	0.031	0.034	7.417	1.061	1.061	0.000	0.000	0.000	0.000
99	770	PHE	0	0.008	-0.015	6.764	-0.658	-0.658	0.000	0.000	0.000	0.000
100	771	ASN	0	0.113	0.044	10.202	0.318	0.318	0.000	0.000	0.000	0.000
101	772	GLU	-1	-0.815	-0.936	12.797	1.089	1.089	0.000	0.000	0.000	0.000
102	773	TYR	0	0.014	0.016	14.475	-0.192	-0.192	0.000	0.000	0.000	0.000
103	774	ARG	1	0.840	0.913	10.848	-0.263	-0.263	0.000	0.000	0.000	0.000
104	775	MET	0	-0.023	-0.004	9.912	-0.318	-0.318	0.000	0.000	0.000	0.000
105	776	HIS	1	0.912	0.964	10.826	0.004	0.004	0.000	0.000	0.000	0.000
106	777	LYS	1	0.873	0.942	11.991	0.822	0.822	0.000	0.000	0.000	0.000
107	778	SER	0	0.035	0.021	6.367	-0.278	-0.278	0.000	0.000	0.000	0.000
108	779	ARG	1	0.927	0.961	7.326	1.380	1.380	0.000	0.000	0.000	0.000
109	780	MET	0	0.033	0.026	4.120	-1.260	-0.767	0.021	-0.108	-0.406	0.000
110	781	TYR	0	0.041	0.032	8.042	0.793	0.793	0.000	0.000	0.000	0.000
111	782	SER	0	0.041	0.025	11.094	0.356	0.356	0.000	0.000	0.000	0.000
112	783	GLN	0	0.094	0.035	6.393	0.248	0.248	0.000	0.000	0.000	0.000
113	784	CYS	0	-0.022	-0.026	6.949	0.961	0.961	0.000	0.000	0.000	0.000
114	785	VAL	0	0.013	0.015	7.868	0.370	0.370	0.000	0.000	0.000	0.000
115	786	ARG	1	0.870	0.941	8.821	-2.065	-2.065	0.000	0.000	0.000	0.000
116	787	MET	0	0.020	0.020	3.691	-0.463	1.045	0.410	-0.728	-1.190	0.006
117	788	ARG	1	0.968	0.994	7.516	-1.967	-1.967	0.000	0.000	0.000	0.000
118	789	HIS	1	0.842	0.930	9.870	-2.364	-2.364	0.000	0.000	0.000	0.000
119	790	LEU	0	0.028	0.014	7.419	-0.222	-0.222	0.000	0.000	0.000	0.000
120	791	SER	0	0.050	0.006	9.211	0.090	0.090	0.000	0.000	0.000	0.000
121	792	GLN	0	-0.042	-0.023	10.717	-0.527	-0.527	0.000	0.000	0.000	0.000
122	793	GLU	-1	-0.847	-0.916	13.784	1.798	1.798	0.000	0.000	0.000	0.000
123	794	PHE	0	-0.052	-0.011	9.531	-0.252	-0.252	0.000	0.000	0.000	0.000
124	795	GLY	0	0.016	0.014	15.019	-0.229	-0.229	0.000	0.000	0.000	0.000
125	796	TRP	0	-0.053	-0.037	16.927	-0.134	-0.134	0.000	0.000	0.000	0.000
126	797	LEU	0	-0.006	0.005	17.164	-0.178	-0.178	0.000	0.000	0.000	0.000
127	798	GLN	0	0.015	0.015	19.913	-0.130	-0.130	0.000	0.000	0.000	0.000
128	799	ILE	0	-0.061	-0.005	15.271	-0.085	-0.085	0.000	0.000	0.000	0.000
129	800	THR	0	0.036	0.012	17.840	0.090	0.090	0.000	0.000	0.000	0.000
130	801	PRO	0	0.048	0.005	16.201	0.148	0.148	0.000	0.000	0.000	0.000
131	802	GLN	0	0.047	0.017	16.628	0.160	0.160	0.000	0.000	0.000	0.000
132	803	GLU	-1	-0.686	-0.823	18.305	1.559	1.559	0.000	0.000	0.000	0.000
133	804	PHE	0	0.018	0.015	9.250	0.117	0.117	0.000	0.000	0.000	0.000
134	805	LEU	0	0.035	0.021	13.590	0.173	0.173	0.000	0.000	0.000	0.000
135	806	CYS	0	-0.030	0.018	15.082	-0.052	-0.052	0.000	0.000	0.000	0.000
136	807	MET	0	-0.041	-0.009	14.063	-0.053	-0.053	0.000	0.000	0.000	0.000
137	808	LYS	1	0.799	0.898	9.095	-3.462	-3.462	0.000	0.000	0.000	0.000
138	809	ALA	0	0.003	-0.012	12.458	-0.063	-0.063	0.000	0.000	0.000	0.000
139	810	LEU	0	0.025	0.013	15.140	-0.191	-0.191	0.000	0.000	0.000	0.000
140	811	LEU	0	-0.017	0.004	8.717	-0.094	-0.094	0.000	0.000	0.000	0.000
141	812	LEU	0	-0.076	-0.012	12.757	-0.118	-0.118	0.000	0.000	0.000	0.000
142	813	PHE	0	0.002	0.009	13.586	-0.249	-0.249	0.000	0.000	0.000	0.000
143	814	SER	0	-0.041	-0.034	13.867	-0.086	-0.086	0.000	0.000	0.000	0.000
144	815	ILE	0	-0.048	-0.029	12.409	0.058	0.058	0.000	0.000	0.000	0.000
145	816	ILE	0	0.024	0.026	15.685	-0.074	-0.074	0.000	0.000	0.000	0.000
146	817	PRO	0	0.002	0.000	18.788	-0.002	-0.002	0.000	0.000	0.000	0.000
147	818	VAL	0	-0.021	-0.029	19.987	0.060	0.060	0.000	0.000	0.000	0.000
148	819	ASP	-1	-0.952	-0.970	22.612	0.001	0.001	0.000	0.000	0.000	0.000
149	820	GLY	0	-0.019	0.001	23.950	-0.015	-0.015	0.000	0.000	0.000	0.000
150	821	LEU	0	-0.062	-0.030	20.196	-0.061	-0.061	0.000	0.000	0.000	0.000
151	822	LYS	1	0.904	0.946	24.006	0.237	0.237	0.000	0.000	0.000	0.000
152	823	ASN	0	-0.057	-0.033	26.202	-0.029	-0.029	0.000	0.000	0.000	0.000
153	824	GLN	0	-0.005	0.002	23.465	-0.012	-0.012	0.000	0.000	0.000	0.000
154	825	LYS	1	1.016	0.994	26.597	-0.160	-0.160	0.000	0.000	0.000	0.000
155	826	PHE	0	0.021	0.016	26.802	0.031	0.031	0.000	0.000	0.000	0.000
156	827	PHE	0	0.008	0.002	18.817	0.070	0.070	0.000	0.000	0.000	0.000
157	828	ASP	-1	-0.828	-0.909	23.416	0.507	0.507	0.000	0.000	0.000	0.000
158	829	GLU	-1	-0.934	-0.945	25.524	0.513	0.513	0.000	0.000	0.000	0.000
159	830	LEU	0	0.033	0.011	21.963	0.057	0.057	0.000	0.000	0.000	0.000
160	831	ARG	1	0.913	0.955	17.868	-0.966	-0.966	0.000	0.000	0.000	0.000
161	832	MET	0	-0.017	-0.008	22.106	0.088	0.088	0.000	0.000	0.000	0.000
162	833	ASN	0	-0.030	-0.023	25.223	0.018	0.018	0.000	0.000	0.000	0.000
163	834	TYR	0	0.063	0.000	18.968	0.034	0.034	0.000	0.000	0.000	0.000
164	835	ILE	0	-0.024	0.002	21.375	0.108	0.108	0.000	0.000	0.000	0.000
165	836	LYS	1	0.984	0.999	22.754	-0.608	-0.608	0.000	0.000	0.000	0.000
166	837	GLU	-1	-0.859	-0.920	22.888	0.856	0.856	0.000	0.000	0.000	0.000
167	838	LEU	0	-0.004	-0.024	18.950	0.047	0.047	0.000	0.000	0.000	0.000
168	839	ASP	-1	-0.936	-0.961	22.252	0.887	0.887	0.000	0.000	0.000	0.000
169	840	ARG	1	0.847	0.892	25.611	-0.798	-0.798	0.000	0.000	0.000	0.000
170	841	ILE	0	-0.014	-0.007	20.582	-0.034	-0.034	0.000	0.000	0.000	0.000
171	842	ILE	0	-0.015	0.010	22.438	0.050	0.050	0.000	0.000	0.000	0.000
172	843	ALA	0	0.038	0.015	25.404	-0.024	-0.024	0.000	0.000	0.000	0.000
173	844	CYS	0	-0.044	-0.018	26.781	-0.046	-0.046	0.000	0.000	0.000	0.000
174	845	LYS	1	0.913	0.944	25.508	-0.953	-0.953	0.000	0.000	0.000	0.000
175	846	ARG	1	0.798	0.901	22.989	-1.221	-1.221	0.000	0.000	0.000	0.000
176	847	LYS	1	0.995	1.001	30.626	-0.595	-0.595	0.000	0.000	0.000	0.000
177	848	ASN	0	-0.023	-0.027	33.062	-0.032	-0.032	0.000	0.000	0.000	0.000
178	849	PRO	0	0.049	0.056	33.089	0.008	0.008	0.000	0.000	0.000	0.000
179	850	THR	0	0.087	0.025	32.382	0.043	0.043	0.000	0.000	0.000	0.000
180	851	SER	0	-0.005	-0.004	31.147	0.036	0.036	0.000	0.000	0.000	0.000
181	852	CYS	0	0.017	0.010	28.197	-0.004	-0.004	0.000	0.000	0.000	0.000
182	853	SER	0	0.050	0.034	27.353	0.064	0.064	0.000	0.000	0.000	0.000
183	854	ARG	1	0.914	0.931	27.348	-0.755	-0.755	0.000	0.000	0.000	0.000
184	855	ARG	1	0.777	0.870	21.035	-1.462	-1.462	0.000	0.000	0.000	0.000
185	856	PHE	0	0.109	0.061	22.653	0.122	0.122	0.000	0.000	0.000	0.000
186	857	TYR	0	0.005	0.070	22.225	0.088	0.088	0.000	0.000	0.000	0.000
187	858	GLN	0	0.045	0.010	20.858	0.048	0.048	0.000	0.000	0.000	0.000
188	859	LEU	0	0.017	0.019	17.968	0.130	0.130	0.000	0.000	0.000	0.000
189	860	THR	0	-0.010	-0.047	17.163	0.138	0.138	0.000	0.000	0.000	0.000
190	861	LYS	1	0.876	0.929	17.794	-1.042	-1.042	0.000	0.000	0.000	0.000
191	862	LEU	0	0.027	0.019	13.540	0.078	0.078	0.000	0.000	0.000	0.000
192	863	LEU	0	-0.001	0.012	12.695	0.293	0.293	0.000	0.000	0.000	0.000
193	864	ASP	-1	-0.751	-0.883	13.115	1.527	1.527	0.000	0.000	0.000	0.000
194	865	SER	0	-0.093	-0.080	13.264	0.070	0.070	0.000	0.000	0.000	0.000
195	866	VAL	0	0.027	0.005	7.520	0.233	0.233	0.000	0.000	0.000	0.000
196	867	GLN	0	0.028	0.022	8.974	0.359	0.359	0.000	0.000	0.000	0.000
197	868	PRO	0	-0.034	-0.018	10.618	-0.022	-0.022	0.000	0.000	0.000	0.000
198	869	ILE	0	0.000	0.009	5.748	-0.189	-0.189	0.000	0.000	0.000	0.000
199	870	ALA	0	0.061	0.031	6.121	0.371	0.371	0.000	0.000	0.000	0.000
200	871	ARG	1	0.916	0.971	7.189	-0.853	-0.853	0.000	0.000	0.000	0.000
201	872	GLU	-1	-0.885	-0.967	9.077	1.217	1.217	0.000	0.000	0.000	0.000
202	873	LEU	0	-0.033	-0.020	2.789	-2.705	-0.795	0.377	-0.661	-1.627	0.006
203	874	HIS	0	0.008	-0.006	5.282	-1.218	-1.218	0.000	0.000	0.000	0.000
204	875	GLN	0	0.029	0.014	6.558	-1.259	-1.259	0.000	0.000	0.000	0.000
205	876	PHE	0	0.003	0.015	3.045	-1.185	-0.520	0.075	-0.110	-0.630	0.001
206	877	THR	0	-0.061	-0.047	2.155	-0.707	-3.925	7.915	-1.073	-3.624	-0.003
207	878	PHE	0	0.042	0.019	4.437	-1.510	-1.333	0.000	-0.036	-0.141	0.000
208	879	ASP	-1	-0.873	-0.942	7.473	-1.906	-1.906	0.000	0.000	0.000	0.000
209	880	LEU	0	-0.085	-0.051	3.047	-0.293	0.070	0.047	-0.076	-0.334	0.000
210	881	LEU	0	0.001	0.006	6.241	-0.117	-0.117	0.000	0.000	0.000	0.000
211	882	ILE	0	-0.024	-0.005	7.519	0.489	0.489	0.000	0.000	0.000	0.000
212	883	LYS	1	0.932	0.968	9.610	2.685	2.685	0.000	0.000	0.000	0.000
213	884	SER	0	-0.002	0.019	8.438	0.491	0.491	0.000	0.000	0.000	0.000
214	885	HIS	1	0.950	0.951	9.779	2.734	2.734	0.000	0.000	0.000	0.000
215	886	MET	0	-0.027	-0.017	12.804	0.272	0.272	0.000	0.000	0.000	0.000
216	887	VAL	0	-0.086	-0.028	9.197	0.204	0.204	0.000	0.000	0.000	0.000
217	888	SER	0	0.006	-0.003	11.663	-0.078	-0.078	0.000	0.000	0.000	0.000
218	889	VAL	0	-0.049	-0.007	5.309	-0.169	-0.169	0.000	0.000	0.000	0.000
219	890	ASP	-1	-0.880	-0.928	8.758	-4.043	-4.043	0.000	0.000	0.000	0.000
220	891	PHE	0	-0.044	-0.054	2.987	-2.860	-2.367	0.045	-0.109	-0.429	0.000
221	892	PRO	0	-0.003	0.015	5.961	0.974	0.974	0.000	0.000	0.000	0.000
222	893	GLU	-1	-0.878	-0.941	8.156	-3.065	-3.065	0.000	0.000	0.000	0.000
223	894	MET	0	0.057	0.022	9.221	0.414	0.414	0.000	0.000	0.000	0.000
224	895	MET	0	-0.057	-0.009	2.161	0.068	-0.903	3.385	-0.449	-1.964	-0.002
225	896	ALA	0	-0.002	-0.007	6.465	0.277	0.277	0.000	0.000	0.000	0.000
226	897	GLU	-1	-0.915	-0.942	7.982	-1.544	-1.544	0.000	0.000	0.000	0.000
227	898	ILE	0	0.023	0.007	7.167	0.600	0.600	0.000	0.000	0.000	0.000
228	899	ILE	0	-0.036	-0.037	2.963	0.131	0.540	0.175	-0.113	-0.472	-0.001
229	900	SER	0	-0.007	-0.002	7.109	0.673	0.673	0.000	0.000	0.000	0.000
230	901	VAL	0	0.013	0.014	10.665	0.454	0.454	0.000	0.000	0.000	0.000
231	902	GLN	0	-0.008	-0.026	10.568	0.556	0.556	0.000	0.000	0.000	0.000
232	903	VAL	0	0.011	0.018	6.215	0.406	0.406	0.000	0.000	0.000	0.000
233	904	PRO	0	0.026	0.025	9.672	0.423	0.423	0.000	0.000	0.000	0.000
234	905	LYS	1	0.883	0.953	12.368	0.935	0.935	0.000	0.000	0.000	0.000
235	906	ILE	0	-0.010	0.001	10.155	0.183	0.183	0.000	0.000	0.000	0.000
236	907	LEU	0	-0.080	-0.040	9.316	0.213	0.213	0.000	0.000	0.000	0.000
237	908	SER	0	-0.038	-0.030	13.487	0.084	0.084	0.000	0.000	0.000	0.000
238	909	GLY	0	-0.010	0.003	16.374	0.050	0.050	0.000	0.000	0.000	0.000
239	910	LYS	1	0.950	0.981	17.806	0.480	0.480	0.000	0.000	0.000	0.000
240	911	VAL	0	-0.008	0.018	14.828	0.044	0.044	0.000	0.000	0.000	0.000
241	912	LYS	1	0.967	0.984	16.245	-0.374	-0.374	0.000	0.000	0.000	0.000
242	913	PRO	0	-0.005	-0.007	14.314	-0.005	-0.005	0.000	0.000	0.000	0.000
243	914	ILE	0	-0.024	-0.007	16.353	-0.095	-0.095	0.000	0.000	0.000	0.000
244	915	TYR	0	-0.038	-0.017	15.354	0.222	0.222	0.000	0.000	0.000	0.000
245	916	PHE	0	-0.027	-0.019	18.014	-0.123	-0.123	0.000	0.000	0.000	0.000
246	917	HIS	1	0.849	0.931	20.494	-1.228	-1.228	0.000	0.000	0.000	0.000
247	918	WAT	0	-0.032	-0.021	22.785	-0.026	-0.026	0.000	0.000	0.000	0.000
248	919	WAT	0	0.020	0.012	12.296	0.033	0.033	0.000	0.000	0.000	0.000
249	920	WAT	0	0.013	0.001	8.727	0.305	0.305	0.000	0.000	0.000	0.000
250	921	WAT	0	0.021	0.008	17.884	-0.050	-0.050	0.000	0.000	0.000	0.000
251	922	WAT	0	0.016	0.006	7.808	0.131	0.131	0.000	0.000	0.000	0.000
252	923	WAT	0	-0.012	-0.002	18.971	0.000	0.000	0.000	0.000	0.000	0.000
253	924	WAT	0	-0.018	-0.011	25.819	-0.007	-0.007	0.000	0.000	0.000	0.000
254	925	WAT	0	-0.030	-0.015	14.549	-0.046	-0.046	0.000	0.000	0.000	0.000
255	926	WAT	0	-0.024	-0.018	3.776	-0.320	-0.208	0.001	-0.034	-0.079	0.000
256	927	WAT	0	0.075	0.075	9.695	0.364	0.364	0.000	0.000	0.000	0.000
257	928	WAT	0	-0.031	-0.049	5.349	0.929	0.950	0.000	-0.001	-0.020	0.000
258	929	WAT	0	0.000	-0.002	28.525	0.014	0.014	0.000	0.000	0.000	0.000
259	930	WAT	0	-0.026	-0.012	20.376	-0.036	-0.036	0.000	0.000	0.000	0.000
260	931	WAT	0	0.002	0.008	6.851	0.050	0.050	0.000	0.000	0.000	0.000
261	932	WAT	0	-0.021	-0.009	19.148	-0.061	-0.061	0.000	0.000	0.000	0.000
262	933	WAT	0	0.022	0.007	23.138	-0.023	-0.023	0.000	0.000	0.000	0.000
263	934	WAT	0	0.030	0.011	13.358	-0.052	-0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #264(:935:HFT)