FMO DATABASE

FMODB ID: P4JQN

Calculation Name: 4OJ9-A-Xray15

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: hydroxyflutamide

ligand 3-letter code: HFT

PDB ID: 4OJ9

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	No
Water	Crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	260
LigandCharge	HFT=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3588540.32891
FMO2-HF: Nuclear repulsion	3483917.236645
FMO2-HF: Total energy	-104623.092266
FMO2-MP2: Total energy	-104920.32594

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.
-102.628	-79.949	84.678	-31.670	-75.692	-0.025

Interactive mode: IFIE and PIEDA for fragment #260(:931:HFT)

Summations of interaction energy for fragment #260(:931: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.
-102.628	-79.949	84.678	-31.67	-75.692	0.025

Interaction energy analysis for fragmet #260(:931:HFT)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : -0.027

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	0.055	-0.003	26.553	0.001	0.001	0.000	0.000	0.000	0.000
2	673	PHE	0	0.018	0.006	20.582	0.016	0.016	0.000	0.000	0.000	0.000
3	674	LEU	0	0.024	-0.012	20.370	0.057	0.057	0.000	0.000	0.000	0.000
4	675	ASN	0	0.039	0.044	21.096	0.097	0.097	0.000	0.000	0.000	0.000
5	676	VAL	0	0.033	0.018	20.114	0.041	0.041	0.000	0.000	0.000	0.000
6	677	LEU	0	-0.026	-0.018	16.672	0.043	0.043	0.000	0.000	0.000	0.000
7	678	GLU	-1	-0.917	-0.958	16.374	1.259	1.259	0.000	0.000	0.000	0.000
8	679	ALA	0	-0.025	-0.007	17.730	0.026	0.026	0.000	0.000	0.000	0.000
9	680	ILE	0	-0.086	-0.037	16.076	-0.081	-0.081	0.000	0.000	0.000	0.000
10	681	GLU	-1	-0.822	-0.920	11.284	2.625	2.625	0.000	0.000	0.000	0.000
11	682	PRO	0	-0.130	-0.060	10.194	-0.266	-0.266	0.000	0.000	0.000	0.000
12	683	GLY	0	0.022	0.024	12.008	0.205	0.205	0.000	0.000	0.000	0.000
13	684	VAL	0	-0.021	-0.017	8.469	0.469	0.469	0.000	0.000	0.000	0.000
14	685	VAL	0	-0.046	-0.020	6.534	-0.579	-0.579	0.000	0.000	0.000	0.000
15	686	CYS	0	0.011	-0.009	7.195	1.054	1.054	0.000	0.000	0.000	0.000
16	687	ALA	0	-0.038	-0.047	6.461	-0.881	-0.881	0.000	0.000	0.000	0.000
17	688	GLY	0	-0.048	-0.013	7.886	-0.485	-0.485	0.000	0.000	0.000	0.000
18	689	HIS	1	0.873	0.933	9.655	0.987	0.987	0.000	0.000	0.000	0.000
19	690	ASP	-1	-0.825	-0.920	11.647	-0.634	-0.634	0.000	0.000	0.000	0.000
20	691	ASN	0	-0.075	-0.059	12.199	0.159	0.159	0.000	0.000	0.000	0.000
21	692	ASN	0	0.002	0.014	15.859	0.135	0.135	0.000	0.000	0.000	0.000
22	693	GLN	0	0.054	0.030	16.615	0.103	0.103	0.000	0.000	0.000	0.000
23	694	PRO	0	-0.040	-0.014	17.042	0.024	0.024	0.000	0.000	0.000	0.000
24	695	ASP	-1	-0.820	-0.918	13.596	-0.309	-0.309	0.000	0.000	0.000	0.000
25	696	SER	0	0.007	-0.019	12.775	-0.057	-0.057	0.000	0.000	0.000	0.000
26	697	PHE	0	-0.007	-0.007	7.353	-0.216	-0.216	0.000	0.000	0.000	0.000
27	698	ALA	0	0.021	0.000	8.697	-0.492	-0.492	0.000	0.000	0.000	0.000
28	699	ALA	0	0.071	0.048	9.550	-0.602	-0.602	0.000	0.000	0.000	0.000
29	700	LEU	0	-0.106	-0.051	8.028	-0.376	-0.376	0.000	0.000	0.000	0.000
30	701	LEU	0	-0.005	-0.023	2.680	-1.054	-0.458	0.337	-0.131	-0.802	0.000
31	702	SER	0	0.085	0.046	4.156	-4.452	-4.293	0.000	-0.027	-0.131	0.000
32	703	SER	0	0.029	0.022	6.562	-0.219	-0.219	0.000	0.000	0.000	0.000
33	704	LEU	0	0.025	0.016	2.608	-5.734	-1.610	3.122	-1.682	-5.564	0.015
34	705	ASN	0	0.019	0.036	1.728	-45.371	-47.915	23.739	-10.249	-10.946	-0.103
35	706	GLU	-1	-0.830	-0.900	3.126	-4.240	-4.308	0.069	0.606	-0.606	0.000
36	707	LEU	0	-0.067	-0.027	1.830	-1.281	-2.286	7.865	-2.097	-4.763	0.003
37	708	GLY	0	0.009	-0.020	2.292	-0.812	0.408	3.313	-1.612	-2.921	-0.009
38	709	GLU	-1	-0.834	-0.940	2.989	0.710	-0.010	0.229	0.981	-0.491	-0.001
39	710	ARG	1	0.945	0.979	6.138	5.553	5.553	0.000	0.000	0.000	0.000
40	711	GLN	0	-0.057	-0.066	2.306	3.107	4.548	6.858	-2.533	-5.766	-0.006
41	712	LEU	0	0.047	0.040	5.824	1.958	1.958	0.000	0.000	0.000	0.000
42	713	VAL	0	0.064	0.037	8.231	1.155	1.155	0.000	0.000	0.000	0.000
43	714	HIS	1	0.847	0.909	8.447	1.021	1.021	0.000	0.000	0.000	0.000
44	715	VAL	0	0.037	0.023	8.036	0.514	0.514	0.000	0.000	0.000	0.000
45	716	VAL	0	0.004	0.006	10.626	0.252	0.252	0.000	0.000	0.000	0.000
46	717	LYS	1	0.879	0.926	13.555	0.686	0.686	0.000	0.000	0.000	0.000
47	718	TRP	0	0.017	0.017	12.123	0.192	0.192	0.000	0.000	0.000	0.000
48	719	ALA	0	0.034	0.009	14.085	0.075	0.075	0.000	0.000	0.000	0.000
49	720	LYS	1	0.886	0.939	15.681	0.341	0.341	0.000	0.000	0.000	0.000
50	721	ALA	0	-0.011	0.004	18.297	-0.033	-0.033	0.000	0.000	0.000	0.000
51	722	LEU	0	-0.016	0.006	15.854	0.048	0.048	0.000	0.000	0.000	0.000
52	723	PRO	0	-0.020	-0.011	19.581	-0.107	-0.107	0.000	0.000	0.000	0.000
53	724	GLY	0	0.071	0.037	22.670	0.030	0.030	0.000	0.000	0.000	0.000
54	725	PHE	0	0.013	0.008	18.051	-0.045	-0.045	0.000	0.000	0.000	0.000
55	726	ARG	1	0.919	0.936	22.148	0.022	0.022	0.000	0.000	0.000	0.000
56	727	ASN	0	-0.041	0.001	24.753	-0.010	-0.010	0.000	0.000	0.000	0.000
57	728	LEU	0	0.027	0.030	20.704	-0.023	-0.023	0.000	0.000	0.000	0.000
58	729	HIS	1	1.014	0.997	24.173	0.214	0.214	0.000	0.000	0.000	0.000
59	730	VAL	0	0.095	0.023	22.179	-0.003	-0.003	0.000	0.000	0.000	0.000
60	731	ASP	-1	-0.932	-0.950	20.779	-0.525	-0.525	0.000	0.000	0.000	0.000
61	732	ASP	-1	-0.734	-0.882	19.480	-0.140	-0.140	0.000	0.000	0.000	0.000
62	733	GLN	0	-0.063	-0.023	18.958	0.021	0.021	0.000	0.000	0.000	0.000
63	734	MET	0	-0.008	-0.003	16.631	0.001	0.001	0.000	0.000	0.000	0.000
64	735	ALA	0	0.044	0.024	15.090	-0.086	-0.086	0.000	0.000	0.000	0.000
65	736	VAL	0	0.003	-0.007	14.710	-0.017	-0.017	0.000	0.000	0.000	0.000
66	737	ILE	0	-0.001	0.018	12.145	0.191	0.191	0.000	0.000	0.000	0.000
67	738	GLN	0	0.024	-0.001	10.530	0.222	0.222	0.000	0.000	0.000	0.000
68	739	TYR	0	-0.021	-0.011	9.936	-0.136	-0.136	0.000	0.000	0.000	0.000
69	740	SER	0	-0.046	-0.037	10.941	0.285	0.285	0.000	0.000	0.000	0.000
70	741	TRP	0	0.002	-0.001	2.853	-0.182	0.621	0.140	-0.168	-0.775	0.000
71	742	MET	0	0.024	0.025	2.888	0.075	2.449	0.410	-0.654	-2.129	0.005
72	743	GLY	0	0.027	-0.001	4.224	2.547	2.642	-0.001	-0.005	-0.090	0.000
73	744	LEU	0	0.016	0.020	6.150	1.125	1.125	0.000	0.000	0.000	0.000
74	745	MET	0	-0.112	-0.015	2.334	-5.589	-3.411	7.677	-2.554	-7.302	0.026
75	746	VAL	0	0.041	0.012	2.404	5.340	6.759	6.131	-2.010	-5.540	0.017
76	747	PHE	0	0.005	0.005	3.146	-0.384	-1.064	0.204	0.834	-0.358	0.003
77	748	ALA	0	0.005	-0.008	5.169	-0.158	-0.162	-0.001	-0.006	0.010	0.000
78	749	MET	0	-0.059	0.001	2.275	-6.800	-5.518	7.569	-2.713	-6.140	0.026
79	750	GLY	0	0.057	0.023	4.191	-2.800	-2.560	0.005	-0.084	-0.162	0.000
80	751	TRP	0	0.078	0.034	7.373	-1.177	-1.177	0.000	0.000	0.000	0.000
81	752	ARG	1	0.817	0.925	2.270	-21.967	-20.161	2.354	-1.522	-2.638	0.020
82	753	SER	0	-0.052	-0.043	7.223	-0.763	-0.763	0.000	0.000	0.000	0.000
83	754	PHE	0	-0.018	0.027	9.472	-0.843	-0.843	0.000	0.000	0.000	0.000
84	755	THR	0	-0.048	-0.029	11.675	-0.497	-0.497	0.000	0.000	0.000	0.000
85	756	ASN	0	-0.047	-0.008	9.350	-0.776	-0.776	0.000	0.000	0.000	0.000
86	757	VAL	0	-0.058	-0.018	11.112	-0.346	-0.346	0.000	0.000	0.000	0.000
87	758	ASN	0	0.004	-0.002	13.644	-0.121	-0.121	0.000	0.000	0.000	0.000
88	759	SER	0	0.025	0.011	11.985	0.020	0.020	0.000	0.000	0.000	0.000
89	760	ARG	1	0.905	0.955	13.065	-1.377	-1.377	0.000	0.000	0.000	0.000
90	761	MET	0	-0.041	-0.021	11.647	-0.348	-0.348	0.000	0.000	0.000	0.000
91	762	LEU	0	0.004	-0.010	5.521	0.198	0.198	0.000	0.000	0.000	0.000
92	763	TYR	0	0.099	0.045	6.806	-0.525	-0.525	0.000	0.000	0.000	0.000
93	764	PHE	0	0.025	0.006	2.487	-3.648	-0.156	7.741	-3.001	-8.232	0.025
94	765	ALA	0	0.043	0.024	2.968	2.635	3.299	0.606	0.103	-1.373	-0.002
95	766	PRO	0	0.023	0.000	5.576	-0.196	-0.176	-0.001	-0.001	-0.018	0.000
96	767	ASP	-1	-0.754	-0.848	9.103	-0.499	-0.499	0.000	0.000	0.000	0.000
97	768	LEU	0	-0.012	0.004	5.694	-0.680	-0.680	0.000	0.000	0.000	0.000
98	769	VAL	0	0.045	0.025	6.834	1.263	1.263	0.000	0.000	0.000	0.000
99	770	PHE	0	-0.006	-0.016	7.632	-0.735	-0.735	0.000	0.000	0.000	0.000
100	771	ASN	0	0.097	0.047	9.919	0.240	0.240	0.000	0.000	0.000	0.000
101	772	GLU	-1	-0.832	-0.940	12.332	1.598	1.598	0.000	0.000	0.000	0.000
102	773	TYR	0	-0.015	-0.001	14.472	-0.055	-0.055	0.000	0.000	0.000	0.000
103	774	ARG	1	0.886	0.932	11.148	-0.756	-0.756	0.000	0.000	0.000	0.000
104	775	MET	0	-0.029	-0.001	9.627	-0.194	-0.194	0.000	0.000	0.000	0.000
105	776	HIS	1	0.924	0.964	10.655	-0.454	-0.454	0.000	0.000	0.000	0.000
106	777	LYS	1	0.866	0.939	12.232	0.083	0.083	0.000	0.000	0.000	0.000
107	778	SER	0	0.056	0.019	6.689	-0.467	-0.467	0.000	0.000	0.000	0.000
108	779	ARG	1	0.898	0.953	7.308	0.783	0.783	0.000	0.000	0.000	0.000
109	780	MET	0	0.027	0.037	4.293	-0.374	0.136	0.014	-0.093	-0.431	0.000
110	781	TYR	0	0.058	0.030	8.235	0.765	0.765	0.000	0.000	0.000	0.000
111	782	SER	0	0.076	0.044	10.885	0.392	0.392	0.000	0.000	0.000	0.000
112	783	GLN	0	0.077	0.019	6.761	0.092	0.092	0.000	0.000	0.000	0.000
113	784	CYS	0	-0.052	-0.030	7.135	1.026	1.026	0.000	0.000	0.000	0.000
114	785	VAL	0	-0.011	-0.001	8.079	0.155	0.155	0.000	0.000	0.000	0.000
115	786	ARG	1	0.825	0.892	8.924	-2.181	-2.181	0.000	0.000	0.000	0.000
116	787	MET	0	0.016	0.018	3.611	-0.599	0.706	0.188	-0.559	-0.934	0.004
117	788	ARG	1	1.000	1.010	7.661	-2.106	-2.106	0.000	0.000	0.000	0.000
118	789	HIS	1	0.833	0.908	9.964	-2.525	-2.525	0.000	0.000	0.000	0.000
119	790	LEU	0	0.054	0.036	7.326	-0.254	-0.254	0.000	0.000	0.000	0.000
120	791	SER	0	0.019	-0.014	8.983	0.064	0.064	0.000	0.000	0.000	0.000
121	792	GLN	0	-0.017	-0.020	10.614	-0.455	-0.455	0.000	0.000	0.000	0.000
122	793	GLU	-1	-0.890	-0.949	13.530	1.847	1.847	0.000	0.000	0.000	0.000
123	794	PHE	0	-0.058	-0.004	9.510	-0.239	-0.239	0.000	0.000	0.000	0.000
124	795	GLY	0	0.043	0.011	14.911	-0.226	-0.226	0.000	0.000	0.000	0.000
125	796	TRP	0	-0.032	-0.009	17.668	-0.147	-0.147	0.000	0.000	0.000	0.000
126	797	LEU	0	-0.005	-0.008	17.378	-0.178	-0.178	0.000	0.000	0.000	0.000
127	798	GLN	0	-0.042	-0.021	19.886	-0.127	-0.127	0.000	0.000	0.000	0.000
128	799	ILE	0	-0.074	-0.012	15.382	-0.107	-0.107	0.000	0.000	0.000	0.000
129	800	THR	0	0.047	0.000	18.060	0.065	0.065	0.000	0.000	0.000	0.000
130	801	PRO	0	0.055	0.007	16.195	0.152	0.152	0.000	0.000	0.000	0.000
131	802	GLN	0	0.021	0.006	16.370	0.100	0.100	0.000	0.000	0.000	0.000
132	803	GLU	-1	-0.770	-0.874	18.330	1.460	1.460	0.000	0.000	0.000	0.000
133	804	PHE	0	0.031	0.019	9.224	0.124	0.124	0.000	0.000	0.000	0.000
134	805	LEU	0	0.003	0.012	13.580	0.112	0.112	0.000	0.000	0.000	0.000
135	806	CYS	0	-0.001	0.011	14.648	-0.017	-0.017	0.000	0.000	0.000	0.000
136	807	MET	0	-0.019	-0.004	14.103	-0.080	-0.080	0.000	0.000	0.000	0.000
137	808	LYS	1	0.805	0.911	9.759	-2.437	-2.437	0.000	0.000	0.000	0.000
138	809	ALA	0	-0.020	-0.014	12.362	-0.047	-0.047	0.000	0.000	0.000	0.000
139	810	LEU	0	0.001	-0.003	14.997	-0.152	-0.152	0.000	0.000	0.000	0.000
140	811	LEU	0	0.002	-0.002	9.061	-0.098	-0.098	0.000	0.000	0.000	0.000
141	812	LEU	0	-0.050	-0.005	12.825	-0.089	-0.089	0.000	0.000	0.000	0.000
142	813	PHE	0	-0.030	-0.013	13.847	-0.258	-0.258	0.000	0.000	0.000	0.000
143	814	SER	0	0.010	0.001	13.862	-0.076	-0.076	0.000	0.000	0.000	0.000
144	815	ILE	0	-0.056	-0.022	12.804	0.076	0.076	0.000	0.000	0.000	0.000
145	816	ILE	0	-0.002	0.036	15.958	-0.115	-0.115	0.000	0.000	0.000	0.000
146	817	PRO	0	0.042	0.003	18.982	0.021	0.021	0.000	0.000	0.000	0.000
147	818	VAL	0	-0.041	-0.030	20.122	0.038	0.038	0.000	0.000	0.000	0.000
148	819	ASP	-1	-0.908	-0.959	21.550	-0.208	-0.208	0.000	0.000	0.000	0.000
149	820	GLY	0	0.006	0.025	23.746	0.000	0.000	0.000	0.000	0.000	0.000
150	821	LEU	0	-0.074	-0.040	20.278	-0.059	-0.059	0.000	0.000	0.000	0.000
151	822	LYS	1	0.871	0.939	23.928	0.376	0.376	0.000	0.000	0.000	0.000
152	823	ASN	0	-0.091	-0.054	25.663	0.017	0.017	0.000	0.000	0.000	0.000
153	824	GLN	0	0.028	0.024	23.483	-0.024	-0.024	0.000	0.000	0.000	0.000
154	825	LYS	1	1.012	0.992	26.576	-0.027	-0.027	0.000	0.000	0.000	0.000
155	826	PHE	0	0.031	0.027	26.843	0.036	0.036	0.000	0.000	0.000	0.000
156	827	PHE	0	0.002	0.004	18.963	0.053	0.053	0.000	0.000	0.000	0.000
157	828	ASP	-1	-0.848	-0.934	23.663	0.395	0.395	0.000	0.000	0.000	0.000
158	829	GLU	-1	-0.946	-0.966	25.759	0.404	0.404	0.000	0.000	0.000	0.000
159	830	LEU	0	0.026	0.013	21.873	0.052	0.052	0.000	0.000	0.000	0.000
160	831	ARG	1	0.925	0.956	18.343	-0.808	-0.808	0.000	0.000	0.000	0.000
161	832	MET	0	-0.044	-0.021	22.382	0.090	0.090	0.000	0.000	0.000	0.000
162	833	ASN	0	-0.014	-0.011	25.258	0.011	0.011	0.000	0.000	0.000	0.000
163	834	TYR	0	0.051	0.012	18.782	0.032	0.032	0.000	0.000	0.000	0.000
164	835	ILE	0	0.002	0.005	21.677	0.103	0.103	0.000	0.000	0.000	0.000
165	836	LYS	1	0.955	0.996	23.002	-0.469	-0.469	0.000	0.000	0.000	0.000
166	837	GLU	-1	-0.928	-0.971	22.693	0.730	0.730	0.000	0.000	0.000	0.000
167	838	LEU	0	-0.013	-0.014	18.765	0.047	0.047	0.000	0.000	0.000	0.000
168	839	ASP	-1	-0.898	-0.964	22.344	0.800	0.800	0.000	0.000	0.000	0.000
169	840	ARG	1	0.889	0.952	25.728	-0.600	-0.600	0.000	0.000	0.000	0.000
170	841	ILE	0	-0.009	0.000	20.715	-0.021	-0.021	0.000	0.000	0.000	0.000
171	842	ILE	0	-0.073	-0.022	22.383	0.017	0.017	0.000	0.000	0.000	0.000
172	843	ALA	0	-0.027	-0.063	25.614	-0.033	-0.033	0.000	0.000	0.000	0.000
173	844	CYS	0	-0.024	0.008	27.532	-0.061	-0.061	0.000	0.000	0.000	0.000
174	845	LYS	1	0.966	0.964	28.111	-0.773	-0.773	0.000	0.000	0.000	0.000
175	846	ARG	1	0.887	0.974	23.134	-1.149	-1.149	0.000	0.000	0.000	0.000
176	847	LYS	1	1.033	1.005	30.299	-0.523	-0.523	0.000	0.000	0.000	0.000
177	848	ASN	0	0.014	-0.013	33.627	-0.009	-0.009	0.000	0.000	0.000	0.000
178	849	PRO	0	0.082	0.056	33.065	0.033	0.033	0.000	0.000	0.000	0.000
179	850	THR	0	0.025	-0.003	32.469	0.027	0.027	0.000	0.000	0.000	0.000
180	851	SER	0	-0.037	-0.001	30.293	0.053	0.053	0.000	0.000	0.000	0.000
181	852	CYS	0	0.050	0.040	28.076	0.067	0.067	0.000	0.000	0.000	0.000
182	853	SER	0	0.020	0.026	27.165	0.068	0.068	0.000	0.000	0.000	0.000
183	854	ARG	1	0.974	0.983	27.171	-0.847	-0.847	0.000	0.000	0.000	0.000
184	855	ARG	1	0.790	0.879	20.588	-1.364	-1.364	0.000	0.000	0.000	0.000
185	856	PHE	0	0.105	0.042	22.601	0.116	0.116	0.000	0.000	0.000	0.000
186	857	TYR	0	0.031	0.028	22.057	0.107	0.107	0.000	0.000	0.000	0.000
187	858	GLN	0	0.038	0.005	20.919	0.054	0.054	0.000	0.000	0.000	0.000
188	859	LEU	0	0.039	0.029	18.115	0.139	0.139	0.000	0.000	0.000	0.000
189	860	THR	0	0.014	0.008	17.182	0.146	0.146	0.000	0.000	0.000	0.000
190	861	LYS	1	0.879	0.929	17.813	-1.029	-1.029	0.000	0.000	0.000	0.000
191	862	LEU	0	0.001	0.030	13.417	0.082	0.082	0.000	0.000	0.000	0.000
192	863	LEU	0	0.002	0.022	12.780	0.235	0.235	0.000	0.000	0.000	0.000
193	864	ASP	-1	-0.797	-0.910	13.159	1.462	1.462	0.000	0.000	0.000	0.000
194	865	SER	0	-0.083	-0.090	13.661	0.073	0.073	0.000	0.000	0.000	0.000
195	866	VAL	0	0.009	0.001	7.709	0.229	0.229	0.000	0.000	0.000	0.000
196	867	GLN	0	0.036	0.022	9.245	0.272	0.272	0.000	0.000	0.000	0.000
197	868	PRO	0	-0.040	-0.027	10.736	-0.027	-0.027	0.000	0.000	0.000	0.000
198	869	ILE	0	0.014	0.017	5.701	-0.065	-0.065	0.000	0.000	0.000	0.000
199	870	ALA	0	0.040	0.024	6.497	0.348	0.348	0.000	0.000	0.000	0.000
200	871	ARG	1	0.875	0.930	7.559	-0.671	-0.671	0.000	0.000	0.000	0.000
201	872	GLU	-1	-0.801	-0.892	9.228	1.543	1.543	0.000	0.000	0.000	0.000
202	873	LEU	0	-0.011	-0.013	2.856	-2.590	-0.793	0.292	-0.579	-1.509	0.005
203	874	HIS	0	-0.024	-0.017	4.649	-1.356	-1.224	-0.001	-0.007	-0.124	0.000
204	875	GLN	0	-0.001	0.007	7.112	-0.981	-0.981	0.000	0.000	0.000	0.000
205	876	PHE	0	0.047	0.020	3.130	-1.114	-0.440	0.065	-0.112	-0.627	0.001
206	877	THR	0	-0.002	-0.014	2.231	-0.569	-1.808	4.260	-0.658	-2.363	-0.005
207	878	PHE	0	0.048	0.023	3.943	-1.652	-1.498	0.005	-0.032	-0.127	0.000
208	879	ASP	-1	-0.866	-0.930	7.723	-1.428	-1.428	0.000	0.000	0.000	0.000
209	880	LEU	0	-0.098	-0.058	3.389	-0.074	0.165	0.010	-0.042	-0.208	0.000
210	881	LEU	0	0.005	-0.006	6.446	-0.064	-0.064	0.000	0.000	0.000	0.000
211	882	ILE	0	-0.008	0.007	7.500	0.409	0.409	0.000	0.000	0.000	0.000
212	883	LYS	1	0.877	0.936	9.352	2.012	2.012	0.000	0.000	0.000	0.000
213	884	SER	0	0.034	0.018	8.485	0.440	0.440	0.000	0.000	0.000	0.000
214	885	HIS	1	0.944	0.955	10.128	2.593	2.593	0.000	0.000	0.000	0.000
215	886	MET	0	-0.037	-0.010	13.106	0.246	0.246	0.000	0.000	0.000	0.000
216	887	VAL	0	-0.092	-0.035	9.438	0.141	0.141	0.000	0.000	0.000	0.000
217	888	SER	0	0.023	0.023	12.577	0.144	0.144	0.000	0.000	0.000	0.000
218	889	VAL	0	-0.025	-0.009	6.238	-0.083	-0.083	0.000	0.000	0.000	0.000
219	890	ASP	-1	-0.889	-0.938	8.474	-4.460	-4.460	0.000	0.000	0.000	0.000
220	891	PHE	0	-0.040	-0.031	3.135	-3.045	-2.530	0.030	-0.135	-0.411	-0.001
221	892	PRO	0	0.018	0.009	5.524	1.072	1.072	0.000	0.000	0.000	0.000
222	893	GLU	-1	-0.877	-0.937	8.282	-3.040	-3.040	0.000	0.000	0.000	0.000
223	894	MET	0	0.011	0.010	9.525	0.330	0.330	0.000	0.000	0.000	0.000
224	895	MET	0	-0.034	-0.011	3.643	-2.345	-1.725	0.323	-0.214	-0.728	-0.002
225	896	ALA	0	0.005	0.000	6.155	0.365	0.365	0.000	0.000	0.000	0.000
226	897	GLU	-1	-0.912	-0.923	7.723	-1.574	-1.574	0.000	0.000	0.000	0.000
227	898	ILE	0	0.046	0.024	6.859	0.604	0.604	0.000	0.000	0.000	0.000
228	899	ILE	0	-0.040	-0.039	3.053	0.216	0.596	0.097	-0.107	-0.371	0.000
229	900	SER	0	0.009	-0.009	7.611	0.687	0.687	0.000	0.000	0.000	0.000
230	901	VAL	0	0.010	0.004	11.147	0.453	0.453	0.000	0.000	0.000	0.000
231	902	GLN	0	0.000	-0.031	10.777	0.565	0.565	0.000	0.000	0.000	0.000
232	903	VAL	0	-0.034	0.011	6.861	0.417	0.417	0.000	0.000	0.000	0.000
233	904	PRO	0	0.045	0.023	10.336	0.444	0.444	0.000	0.000	0.000	0.000
234	905	LYS	1	0.877	0.975	13.463	1.017	1.017	0.000	0.000	0.000	0.000
235	906	ILE	0	0.050	0.028	11.002	0.163	0.163	0.000	0.000	0.000	0.000
236	907	LEU	0	-0.081	-0.041	9.816	0.244	0.244	0.000	0.000	0.000	0.000
237	908	SER	0	-0.035	-0.021	14.161	0.130	0.130	0.000	0.000	0.000	0.000
238	909	GLY	0	-0.054	-0.020	17.158	0.057	0.057	0.000	0.000	0.000	0.000
239	910	LYS	1	0.978	0.984	18.646	0.577	0.577	0.000	0.000	0.000	0.000
240	911	VAL	0	0.001	0.017	15.309	0.028	0.028	0.000	0.000	0.000	0.000
241	912	LYS	1	0.905	0.959	17.135	-0.197	-0.197	0.000	0.000	0.000	0.000
242	913	PRO	0	0.013	0.000	14.468	-0.019	-0.019	0.000	0.000	0.000	0.000
243	914	ILE	0	-0.042	-0.016	16.456	-0.069	-0.069	0.000	0.000	0.000	0.000
244	915	TYR	0	-0.030	-0.018	15.509	0.236	0.236	0.000	0.000	0.000	0.000
245	916	PHE	0	-0.026	-0.016	17.341	-0.106	-0.106	0.000	0.000	0.000	0.000
246	917	HIS	1	0.844	0.947	20.658	-1.127	-1.127	0.000	0.000	0.000	0.000
247	918	WAT	0	-0.006	0.006	13.220	-0.043	-0.043	0.000	0.000	0.000	0.000
248	919	WAT	0	-0.004	-0.004	25.034	-0.003	-0.003	0.000	0.000	0.000	0.000
249	920	WAT	0	-0.034	-0.018	16.357	-0.080	-0.080	0.000	0.000	0.000	0.000
250	921	WAT	0	0.026	0.010	14.481	-0.066	-0.066	0.000	0.000	0.000	0.000
251	922	WAT	0	0.002	0.001	7.269	0.051	0.051	0.000	0.000	0.000	0.000
252	923	WAT	0	0.012	-0.001	19.980	0.010	0.010	0.000	0.000	0.000	0.000
253	924	WAT	0	-0.003	0.002	17.687	0.069	0.069	0.000	0.000	0.000	0.000
254	925	WAT	0	0.016	0.006	28.621	0.020	0.020	0.000	0.000	0.000	0.000
255	926	WAT	0	0.007	-0.001	13.990	-0.033	-0.033	0.000	0.000	0.000	0.000
256	927	WAT	0	-0.024	-0.012	10.885	0.168	0.168	0.000	0.000	0.000	0.000
257	928	WAT	0	-0.011	-0.005	21.443	0.018	0.018	0.000	0.000	0.000	0.000
258	929	WAT	0	0.000	-0.006	2.488	-1.697	-0.997	1.029	-0.607	-1.122	0.004
259	930	WAT	0	-0.013	-0.015	16.920	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #260(:931:HFT)