FMO DATABASE

FMODB ID: P5JRZ

Calculation Name: 4OIU-A-Xray15

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: hydroxyflutamide

ligand 3-letter code: HFT

PDB ID: 4OIU

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	269
LigandCharge	HFT=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3611668.118979
FMO2-HF: Nuclear repulsion	3506527.795048
FMO2-HF: Total energy	-105140.323931
FMO2-MP2: Total energy	-105438.612599

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.
-100.682	-73.522	70.094	-27.625	-69.634	-0.048

Interactive mode: IFIE and PIEDA for fragment #269(:940:HFT)

Summations of interaction energy for fragment #269(:940: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.
-100.682	-73.522	70.094	-27.625	-69.634	0.048

Interaction energy analysis for fragmet #269(:940:HFT)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.000

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	0.062	0.003	26.488	-0.001	-0.001	0.000	0.000	0.000	0.000
2	673	PHE	0	0.007	-0.003	20.551	0.040	0.040	0.000	0.000	0.000	0.000
3	674	LEU	0	0.017	-0.015	20.468	0.045	0.045	0.000	0.000	0.000	0.000
4	675	ASN	0	0.074	0.057	21.176	0.102	0.102	0.000	0.000	0.000	0.000
5	676	VAL	0	0.012	0.014	20.089	0.025	0.025	0.000	0.000	0.000	0.000
6	677	LEU	0	-0.027	0.005	16.796	0.033	0.033	0.000	0.000	0.000	0.000
7	678	GLU	-1	-0.914	-0.965	16.477	1.312	1.312	0.000	0.000	0.000	0.000
8	679	ALA	0	-0.014	0.006	17.245	0.065	0.065	0.000	0.000	0.000	0.000
9	680	ILE	0	-0.054	-0.029	16.156	-0.029	-0.029	0.000	0.000	0.000	0.000
10	681	GLU	-1	-0.858	-0.931	10.942	3.248	3.248	0.000	0.000	0.000	0.000
11	682	PRO	0	-0.083	-0.038	9.858	-0.232	-0.232	0.000	0.000	0.000	0.000
12	683	GLY	0	0.036	0.024	12.234	0.166	0.166	0.000	0.000	0.000	0.000
13	684	VAL	0	-0.014	-0.016	9.713	0.406	0.406	0.000	0.000	0.000	0.000
14	685	VAL	0	-0.052	-0.025	6.744	-0.664	-0.664	0.000	0.000	0.000	0.000
15	686	CYS	0	-0.038	-0.021	7.212	0.815	0.815	0.000	0.000	0.000	0.000
16	687	ALA	0	-0.013	-0.034	6.016	-0.811	-0.811	0.000	0.000	0.000	0.000
17	688	GLY	0	-0.048	-0.006	7.698	-0.585	-0.585	0.000	0.000	0.000	0.000
18	689	HIS	1	0.867	0.920	9.685	1.775	1.775	0.000	0.000	0.000	0.000
19	690	ASP	-1	-0.738	-0.867	11.578	-0.595	-0.595	0.000	0.000	0.000	0.000
20	691	ASN	0	-0.115	-0.089	12.135	0.084	0.084	0.000	0.000	0.000	0.000
21	692	ASN	0	-0.072	-0.028	15.869	0.282	0.282	0.000	0.000	0.000	0.000
22	693	GLN	0	-0.007	0.010	14.638	-0.157	-0.157	0.000	0.000	0.000	0.000
23	694	PRO	0	0.020	0.003	16.715	0.015	0.015	0.000	0.000	0.000	0.000
24	695	ASP	-1	-0.814	-0.914	13.222	-0.701	-0.701	0.000	0.000	0.000	0.000
25	696	SER	0	-0.039	-0.028	13.138	-0.043	-0.043	0.000	0.000	0.000	0.000
26	697	PHE	0	-0.024	-0.019	7.477	-0.198	-0.198	0.000	0.000	0.000	0.000
27	698	ALA	0	0.047	0.019	8.401	-0.606	-0.606	0.000	0.000	0.000	0.000
28	699	ALA	0	0.082	0.053	8.599	-0.710	-0.710	0.000	0.000	0.000	0.000
29	700	LEU	0	-0.066	-0.037	7.685	-0.598	-0.598	0.000	0.000	0.000	0.000
30	701	LEU	0	-0.014	-0.026	2.945	-1.172	-0.621	0.149	-0.113	-0.588	0.000
31	702	SER	0	0.062	0.034	3.678	-5.249	-4.816	0.007	-0.163	-0.277	-0.001
32	703	SER	0	0.012	0.020	6.291	0.349	0.349	0.000	0.000	0.000	0.000
33	704	LEU	0	0.014	0.012	2.254	-4.216	-1.180	4.218	-1.418	-5.836	0.010
34	705	ASN	0	-0.008	-0.001	2.006	-36.022	-33.433	15.746	-7.986	-10.348	-0.077
35	706	GLU	-1	-0.830	-0.904	2.843	-2.434	-3.552	0.116	1.573	-0.571	0.000
36	707	LEU	0	-0.049	-0.018	1.808	-0.668	-1.186	7.395	-1.992	-4.885	0.001
37	708	GLY	0	-0.014	-0.043	2.404	-1.733	-0.112	2.755	-1.606	-2.771	-0.009
38	709	GLU	-1	-0.774	-0.910	3.006	-0.107	-0.717	0.208	0.879	-0.477	0.000
39	710	ARG	1	0.914	0.964	6.080	5.098	5.098	0.000	0.000	0.000	0.000
40	711	GLN	0	-0.019	-0.043	2.275	-6.256	-2.912	3.502	-2.457	-4.389	-0.001
41	712	LEU	0	0.045	0.049	5.950	1.872	1.872	0.000	0.000	0.000	0.000
42	713	VAL	0	0.032	0.024	8.309	0.944	0.944	0.000	0.000	0.000	0.000
43	714	HIS	1	0.863	0.922	8.586	0.391	0.391	0.000	0.000	0.000	0.000
44	715	VAL	0	0.033	0.013	7.608	0.457	0.457	0.000	0.000	0.000	0.000
45	716	VAL	0	0.017	0.013	10.399	0.120	0.120	0.000	0.000	0.000	0.000
46	717	LYS	1	0.896	0.932	13.801	0.364	0.364	0.000	0.000	0.000	0.000
47	718	TRP	0	0.014	0.018	12.201	0.163	0.163	0.000	0.000	0.000	0.000
48	719	ALA	0	0.044	-0.026	14.029	0.008	0.008	0.000	0.000	0.000	0.000
49	720	LYS	1	0.898	0.958	15.536	0.191	0.191	0.000	0.000	0.000	0.000
50	721	ALA	0	-0.015	0.002	18.042	-0.044	-0.044	0.000	0.000	0.000	0.000
51	722	LEU	0	-0.003	0.034	15.046	0.066	0.066	0.000	0.000	0.000	0.000
52	723	PRO	0	-0.035	-0.017	19.167	-0.116	-0.116	0.000	0.000	0.000	0.000
53	724	GLY	0	0.045	0.016	22.050	0.036	0.036	0.000	0.000	0.000	0.000
54	725	PHE	0	0.031	0.018	18.104	-0.064	-0.064	0.000	0.000	0.000	0.000
55	726	ARG	1	0.922	0.955	22.108	-0.101	-0.101	0.000	0.000	0.000	0.000
56	727	ASN	0	-0.033	-0.013	24.956	-0.007	-0.007	0.000	0.000	0.000	0.000
57	728	LEU	0	0.002	0.019	21.005	-0.016	-0.016	0.000	0.000	0.000	0.000
58	729	HIS	1	0.913	0.960	25.008	0.094	0.094	0.000	0.000	0.000	0.000
59	730	VAL	0	0.043	0.005	22.284	0.022	0.022	0.000	0.000	0.000	0.000
60	731	ASP	-1	-0.815	-0.907	20.846	-0.350	-0.350	0.000	0.000	0.000	0.000
61	732	ASP	-1	-0.771	-0.893	19.700	0.040	0.040	0.000	0.000	0.000	0.000
62	733	GLN	0	-0.053	-0.028	19.237	0.074	0.074	0.000	0.000	0.000	0.000
63	734	MET	0	-0.013	-0.012	16.487	0.025	0.025	0.000	0.000	0.000	0.000
64	735	ALA	0	0.028	0.022	15.021	-0.061	-0.061	0.000	0.000	0.000	0.000
65	736	VAL	0	0.007	-0.004	14.688	0.021	0.021	0.000	0.000	0.000	0.000
66	737	ILE	0	-0.009	-0.003	12.284	0.234	0.234	0.000	0.000	0.000	0.000
67	738	GLN	0	0.014	0.003	10.465	0.333	0.333	0.000	0.000	0.000	0.000
68	739	TYR	0	-0.043	-0.022	9.829	-0.066	-0.066	0.000	0.000	0.000	0.000
69	740	SER	0	-0.017	-0.002	10.613	0.362	0.362	0.000	0.000	0.000	0.000
70	741	TRP	0	0.018	0.009	2.865	0.385	1.229	0.095	-0.203	-0.736	-0.001
71	742	MET	0	0.037	0.028	2.477	0.056	2.175	1.025	-0.783	-2.362	0.008
72	743	GLY	0	0.031	0.008	4.276	2.353	2.444	-0.001	-0.003	-0.087	0.000
73	744	LEU	0	-0.029	-0.022	6.462	0.785	0.785	0.000	0.000	0.000	0.000
74	745	MET	0	-0.136	-0.026	2.222	-2.684	-0.194	4.157	-1.731	-4.916	0.018
75	746	VAL	0	0.062	0.020	2.932	2.535	5.657	1.662	-1.550	-3.234	0.007
76	747	PHE	0	0.009	0.006	3.467	-0.719	-0.639	0.053	0.087	-0.221	0.001
77	748	ALA	0	0.014	0.001	5.235	-0.642	-0.642	0.000	0.000	0.000	0.000
78	749	MET	0	-0.076	-0.011	2.070	-5.448	-4.391	7.047	-2.636	-5.469	0.028
79	750	GLY	0	0.082	0.023	4.411	-2.633	-2.447	0.002	-0.052	-0.136	0.000
80	751	TRP	0	0.034	0.019	7.261	-1.215	-1.215	0.000	0.000	0.000	0.000
81	752	ARG	1	0.844	0.965	2.285	-19.620	-19.170	4.459	-1.783	-3.126	0.023
82	753	SER	0	-0.024	0.000	6.978	-0.838	-0.838	0.000	0.000	0.000	0.000
83	754	PHE	0	-0.044	0.000	9.324	-0.826	-0.826	0.000	0.000	0.000	0.000
84	755	THR	0	-0.016	-0.022	12.007	-0.366	-0.366	0.000	0.000	0.000	0.000
85	756	ASN	0	-0.070	-0.023	10.092	0.022	0.022	0.000	0.000	0.000	0.000
86	757	VAL	0	0.023	0.018	11.270	-0.346	-0.346	0.000	0.000	0.000	0.000
87	758	ASN	0	0.039	0.027	13.919	-0.080	-0.080	0.000	0.000	0.000	0.000
88	759	SER	0	-0.008	-0.017	12.001	-0.011	-0.011	0.000	0.000	0.000	0.000
89	760	THR	0	-0.084	-0.044	13.067	-0.030	-0.030	0.000	0.000	0.000	0.000
90	761	MET	0	-0.031	-0.015	11.527	-0.288	-0.288	0.000	0.000	0.000	0.000
91	762	LEU	0	-0.022	-0.010	6.038	0.290	0.290	0.000	0.000	0.000	0.000
92	763	TYR	0	0.073	0.025	6.333	-0.653	-0.653	0.000	0.000	0.000	0.000
93	764	PHE	0	0.010	-0.001	2.360	-2.848	0.696	6.992	-2.975	-7.561	0.027
94	765	ALA	0	0.029	0.004	3.203	1.595	1.340	0.184	1.035	-0.964	-0.002
95	766	PRO	0	0.032	0.024	5.862	-0.327	-0.327	0.000	0.000	0.000	0.000
96	767	ASP	-1	-0.761	-0.867	9.285	-0.519	-0.519	0.000	0.000	0.000	0.000
97	768	LEU	0	-0.015	0.000	5.600	-0.867	-0.867	0.000	0.000	0.000	0.000
98	769	VAL	0	0.031	0.019	6.637	1.371	1.371	0.000	0.000	0.000	0.000
99	770	PHE	0	-0.020	-0.037	7.160	-0.752	-0.752	0.000	0.000	0.000	0.000
100	771	ASN	0	0.125	0.051	9.875	0.145	0.145	0.000	0.000	0.000	0.000
101	772	GLU	-1	-0.820	-0.933	13.230	1.337	1.337	0.000	0.000	0.000	0.000
102	773	TYR	0	0.016	0.018	14.772	-0.159	-0.159	0.000	0.000	0.000	0.000
103	774	ARG	1	0.856	0.937	11.153	-0.556	-0.556	0.000	0.000	0.000	0.000
104	775	MET	0	-0.045	-0.010	10.348	-0.263	-0.263	0.000	0.000	0.000	0.000
105	776	HIS	1	0.924	0.953	10.762	-0.239	-0.239	0.000	0.000	0.000	0.000
106	777	LYS	1	0.878	0.931	12.339	0.723	0.723	0.000	0.000	0.000	0.000
107	778	SER	0	-0.018	-0.005	6.678	-0.293	-0.293	0.000	0.000	0.000	0.000
108	779	ARG	1	0.913	0.950	7.354	1.034	1.034	0.000	0.000	0.000	0.000
109	780	MET	0	0.059	0.037	4.680	-0.120	0.187	0.003	-0.048	-0.262	0.000
110	781	TYR	0	0.039	0.023	8.597	0.642	0.642	0.000	0.000	0.000	0.000
111	782	SER	0	0.052	0.039	11.492	0.303	0.303	0.000	0.000	0.000	0.000
112	783	GLN	0	0.101	0.047	6.922	0.186	0.186	0.000	0.000	0.000	0.000
113	784	CYS	0	-0.081	-0.037	7.233	0.935	0.935	0.000	0.000	0.000	0.000
114	785	VAL	0	0.026	0.007	8.197	0.311	0.311	0.000	0.000	0.000	0.000
115	786	ARG	1	0.795	0.874	9.292	-1.963	-1.963	0.000	0.000	0.000	0.000
116	787	MET	0	0.021	0.005	3.868	-0.262	0.697	0.124	-0.386	-0.697	0.003
117	788	ARG	1	0.981	1.011	7.861	-1.785	-1.785	0.000	0.000	0.000	0.000
118	789	HIS	1	0.833	0.919	10.112	-2.348	-2.348	0.000	0.000	0.000	0.000
119	790	LEU	0	0.041	0.026	7.711	-0.205	-0.205	0.000	0.000	0.000	0.000
120	791	SER	0	0.046	0.009	9.051	0.026	0.026	0.000	0.000	0.000	0.000
121	792	GLN	0	0.012	-0.008	10.718	-0.452	-0.452	0.000	0.000	0.000	0.000
122	793	GLU	-1	-0.871	-0.934	13.903	1.696	1.696	0.000	0.000	0.000	0.000
123	794	PHE	0	-0.073	-0.012	9.524	-0.230	-0.230	0.000	0.000	0.000	0.000
124	795	GLY	0	0.043	0.023	15.030	-0.232	-0.232	0.000	0.000	0.000	0.000
125	796	TRP	0	-0.075	-0.040	17.649	-0.142	-0.142	0.000	0.000	0.000	0.000
126	797	LEU	0	-0.027	0.001	17.345	-0.189	-0.189	0.000	0.000	0.000	0.000
127	798	GLN	0	0.036	0.027	19.972	-0.095	-0.095	0.000	0.000	0.000	0.000
128	799	ILE	0	-0.066	-0.005	15.489	-0.092	-0.092	0.000	0.000	0.000	0.000
129	800	THR	0	0.056	0.013	17.725	0.116	0.116	0.000	0.000	0.000	0.000
130	801	PRO	0	0.058	0.011	16.280	0.142	0.142	0.000	0.000	0.000	0.000
131	802	GLN	0	0.043	0.016	16.381	0.131	0.131	0.000	0.000	0.000	0.000
132	803	GLU	-1	-0.701	-0.834	18.492	1.477	1.477	0.000	0.000	0.000	0.000
133	804	PHE	0	0.006	0.008	9.436	0.111	0.111	0.000	0.000	0.000	0.000
134	805	LEU	0	0.007	0.019	13.346	0.173	0.173	0.000	0.000	0.000	0.000
135	806	CYS	0	-0.004	0.024	14.926	-0.031	-0.031	0.000	0.000	0.000	0.000
136	807	MET	0	-0.035	-0.002	14.354	-0.076	-0.076	0.000	0.000	0.000	0.000
137	808	LYS	1	0.848	0.932	8.735	-3.358	-3.358	0.000	0.000	0.000	0.000
138	809	ALA	0	0.001	-0.014	12.539	-0.049	-0.049	0.000	0.000	0.000	0.000
139	810	LEU	0	0.019	0.007	15.218	-0.169	-0.169	0.000	0.000	0.000	0.000
140	811	LEU	0	-0.001	0.014	9.066	-0.135	-0.135	0.000	0.000	0.000	0.000
141	812	LEU	0	-0.044	0.002	12.749	-0.035	-0.035	0.000	0.000	0.000	0.000
142	813	PHE	0	-0.004	-0.004	13.739	-0.245	-0.245	0.000	0.000	0.000	0.000
143	814	SER	0	-0.011	-0.014	14.010	-0.103	-0.103	0.000	0.000	0.000	0.000
144	815	ILE	0	-0.065	-0.040	12.517	0.073	0.073	0.000	0.000	0.000	0.000
145	816	ILE	0	0.058	0.047	16.138	-0.079	-0.079	0.000	0.000	0.000	0.000
146	817	PRO	0	0.014	-0.010	19.185	0.009	0.009	0.000	0.000	0.000	0.000
147	818	VAL	0	-0.036	-0.017	20.310	0.038	0.038	0.000	0.000	0.000	0.000
148	819	ASP	-1	-0.974	-0.988	22.916	-0.068	-0.068	0.000	0.000	0.000	0.000
149	820	GLY	0	0.035	0.033	23.282	0.006	0.006	0.000	0.000	0.000	0.000
150	821	LEU	0	-0.089	-0.049	20.185	-0.054	-0.054	0.000	0.000	0.000	0.000
151	822	LYS	1	0.916	0.949	23.845	0.115	0.115	0.000	0.000	0.000	0.000
152	823	ASN	0	-0.073	-0.034	26.193	-0.006	-0.006	0.000	0.000	0.000	0.000
153	824	GLN	0	0.068	0.033	23.743	-0.005	-0.005	0.000	0.000	0.000	0.000
154	825	LYS	1	1.011	1.003	26.966	-0.201	-0.201	0.000	0.000	0.000	0.000
155	826	PHE	0	0.066	0.028	26.928	0.031	0.031	0.000	0.000	0.000	0.000
156	827	PHE	0	0.008	0.017	18.966	0.062	0.062	0.000	0.000	0.000	0.000
157	828	ASP	-1	-0.871	-0.941	23.763	0.475	0.475	0.000	0.000	0.000	0.000
158	829	GLU	-1	-0.964	-0.984	25.791	0.432	0.432	0.000	0.000	0.000	0.000
159	830	LEU	0	0.003	0.003	21.836	0.051	0.051	0.000	0.000	0.000	0.000
160	831	ARG	1	0.906	0.949	18.319	-0.907	-0.907	0.000	0.000	0.000	0.000
161	832	MET	0	-0.022	0.005	22.414	0.087	0.087	0.000	0.000	0.000	0.000
162	833	ASN	0	-0.003	-0.014	25.400	0.016	0.016	0.000	0.000	0.000	0.000
163	834	TYR	0	0.035	0.000	18.667	0.029	0.029	0.000	0.000	0.000	0.000
164	835	ILE	0	-0.016	-0.014	21.357	0.097	0.097	0.000	0.000	0.000	0.000
165	836	LYS	1	0.917	0.966	22.758	-0.580	-0.580	0.000	0.000	0.000	0.000
166	837	GLU	-1	-0.898	-0.956	22.713	0.791	0.791	0.000	0.000	0.000	0.000
167	838	LEU	0	-0.018	-0.020	18.850	0.036	0.036	0.000	0.000	0.000	0.000
168	839	ASP	-1	-0.909	-0.956	22.410	0.834	0.834	0.000	0.000	0.000	0.000
169	840	ARG	1	0.946	0.966	25.682	-0.713	-0.713	0.000	0.000	0.000	0.000
170	841	ILE	0	-0.069	-0.017	20.410	-0.034	-0.034	0.000	0.000	0.000	0.000
171	842	ILE	0	-0.030	-0.001	22.436	0.049	0.049	0.000	0.000	0.000	0.000
172	843	ALA	0	0.051	0.014	26.037	-0.035	-0.035	0.000	0.000	0.000	0.000
173	844	CYS	0	-0.053	-0.028	27.324	-0.035	-0.035	0.000	0.000	0.000	0.000
174	845	LYS	1	0.899	0.933	24.976	-0.919	-0.919	0.000	0.000	0.000	0.000
175	846	ARG	1	0.811	0.902	23.369	-1.155	-1.155	0.000	0.000	0.000	0.000
176	847	LYS	1	0.992	1.003	30.831	-0.567	-0.567	0.000	0.000	0.000	0.000
177	848	ASN	0	-0.033	-0.037	33.061	-0.030	-0.030	0.000	0.000	0.000	0.000
178	849	PRO	0	0.067	0.073	32.876	0.015	0.015	0.000	0.000	0.000	0.000
179	850	THR	0	0.091	0.035	32.490	0.040	0.040	0.000	0.000	0.000	0.000
180	851	SER	0	-0.041	-0.027	31.499	0.029	0.029	0.000	0.000	0.000	0.000
181	852	CYS	0	0.024	0.011	28.727	-0.009	-0.009	0.000	0.000	0.000	0.000
182	853	SER	0	0.062	0.034	27.654	0.066	0.066	0.000	0.000	0.000	0.000
183	854	ARG	1	0.892	0.931	27.451	-0.728	-0.728	0.000	0.000	0.000	0.000
184	855	ARG	1	0.775	0.871	21.242	-1.419	-1.419	0.000	0.000	0.000	0.000
185	856	PHE	0	0.106	0.055	22.743	0.124	0.124	0.000	0.000	0.000	0.000
186	857	TYR	0	-0.009	0.004	22.220	0.101	0.101	0.000	0.000	0.000	0.000
187	858	GLN	0	0.047	0.014	21.217	0.031	0.031	0.000	0.000	0.000	0.000
188	859	LEU	0	0.047	0.021	18.252	0.132	0.132	0.000	0.000	0.000	0.000
189	860	THR	0	-0.001	-0.006	17.451	0.128	0.128	0.000	0.000	0.000	0.000
190	861	LYS	1	0.871	0.952	18.051	-1.080	-1.080	0.000	0.000	0.000	0.000
191	862	LEU	0	0.045	0.045	14.028	0.054	0.054	0.000	0.000	0.000	0.000
192	863	LEU	0	0.022	0.013	13.040	0.247	0.247	0.000	0.000	0.000	0.000
193	864	ASP	-1	-0.768	-0.895	13.235	1.502	1.502	0.000	0.000	0.000	0.000
194	865	SER	0	-0.097	-0.058	13.474	0.040	0.040	0.000	0.000	0.000	0.000
195	866	VAL	0	0.008	0.001	7.939	0.190	0.190	0.000	0.000	0.000	0.000
196	867	GLN	0	0.020	0.009	9.481	0.273	0.273	0.000	0.000	0.000	0.000
197	868	PRO	0	-0.046	-0.028	11.292	-0.053	-0.053	0.000	0.000	0.000	0.000
198	869	ILE	0	0.019	0.012	6.092	-0.169	-0.169	0.000	0.000	0.000	0.000
199	870	ALA	0	0.093	0.050	6.704	0.352	0.352	0.000	0.000	0.000	0.000
200	871	ARG	1	0.894	0.979	7.755	-0.874	-0.874	0.000	0.000	0.000	0.000
201	872	GLU	-1	-0.819	-0.903	9.250	1.520	1.520	0.000	0.000	0.000	0.000
202	873	LEU	0	0.017	-0.008	3.087	-2.110	-0.708	0.163	-0.362	-1.203	0.003
203	874	HIS	0	-0.022	-0.004	5.164	-1.339	-1.219	-0.001	-0.003	-0.117	0.000
204	875	GLN	0	0.026	0.004	6.569	-1.124	-1.124	0.000	0.000	0.000	0.000
205	876	PHE	0	0.009	0.034	3.734	-0.766	-0.475	0.002	-0.034	-0.259	0.000
206	877	THR	0	-0.046	-0.060	2.125	-2.401	-2.642	4.056	-0.859	-2.956	0.002
207	878	PHE	0	0.027	0.020	4.514	-1.476	-1.354	0.000	-0.020	-0.102	0.000
208	879	ASP	-1	-0.882	-0.957	7.452	-1.548	-1.548	0.000	0.000	0.000	0.000
209	880	LEU	0	-0.106	-0.052	3.382	-0.163	0.075	0.010	-0.048	-0.200	0.000
210	881	LEU	0	0.047	0.018	6.404	-0.041	-0.041	0.000	0.000	0.000	0.000
211	882	ILE	0	-0.001	0.048	7.740	0.354	0.354	0.000	0.000	0.000	0.000
212	883	LYS	1	0.924	0.963	9.806	2.636	2.636	0.000	0.000	0.000	0.000
213	884	SER	0	-0.018	-0.046	8.123	0.233	0.233	0.000	0.000	0.000	0.000
214	885	HIS	1	0.973	0.973	10.059	2.177	2.177	0.000	0.000	0.000	0.000
215	886	MET	0	-0.031	-0.016	13.297	0.131	0.131	0.000	0.000	0.000	0.000
216	887	VAL	0	-0.087	-0.036	9.580	0.169	0.169	0.000	0.000	0.000	0.000
217	888	SER	0	-0.023	-0.004	12.216	0.031	0.031	0.000	0.000	0.000	0.000
218	889	VAL	0	-0.020	-0.002	5.522	0.025	0.025	0.000	0.000	0.000	0.000
219	890	ASP	-1	-0.881	-0.934	8.345	-4.477	-4.477	0.000	0.000	0.000	0.000
220	891	PHE	0	-0.023	-0.034	2.811	-3.277	-2.633	0.086	-0.140	-0.590	-0.001
221	892	PRO	0	-0.011	0.013	5.687	0.920	0.920	0.000	0.000	0.000	0.000
222	893	GLU	-1	-0.877	-0.941	8.587	-2.676	-2.676	0.000	0.000	0.000	0.000
223	894	MET	0	0.064	0.024	8.823	0.082	0.082	0.000	0.000	0.000	0.000
224	895	MET	0	-0.081	0.061	2.094	0.843	-0.760	4.561	-0.635	-2.323	0.001
225	896	ALA	0	0.015	0.009	6.349	0.245	0.245	0.000	0.000	0.000	0.000
226	897	GLU	-1	-0.923	-0.935	8.215	-1.400	-1.400	0.000	0.000	0.000	0.000
227	898	ILE	0	0.027	0.009	7.408	0.536	0.536	0.000	0.000	0.000	0.000
228	899	ILE	0	-0.009	-0.029	2.940	0.170	0.558	0.108	-0.096	-0.400	-0.001
229	900	SER	0	-0.010	-0.016	7.393	0.695	0.695	0.000	0.000	0.000	0.000
230	901	VAL	0	0.015	0.017	10.768	0.416	0.416	0.000	0.000	0.000	0.000
231	902	GLN	0	-0.008	-0.039	10.825	0.427	0.427	0.000	0.000	0.000	0.000
232	903	VAL	0	-0.014	0.013	6.234	0.418	0.418	0.000	0.000	0.000	0.000
233	904	PRO	0	0.046	0.027	9.671	0.381	0.381	0.000	0.000	0.000	0.000
234	905	LYS	1	0.914	0.984	12.459	0.836	0.836	0.000	0.000	0.000	0.000
235	906	ILE	0	0.034	0.024	10.189	0.123	0.123	0.000	0.000	0.000	0.000
236	907	LEU	0	-0.090	-0.048	9.608	0.200	0.200	0.000	0.000	0.000	0.000
237	908	SER	0	-0.081	-0.079	13.692	0.058	0.058	0.000	0.000	0.000	0.000
238	909	GLY	0	-0.010	0.005	16.758	0.028	0.028	0.000	0.000	0.000	0.000
239	910	LYS	1	0.953	0.975	17.963	0.442	0.442	0.000	0.000	0.000	0.000
240	911	VAL	0	-0.018	0.011	15.120	0.026	0.026	0.000	0.000	0.000	0.000
241	912	LYS	1	0.975	0.998	16.306	-0.370	-0.370	0.000	0.000	0.000	0.000
242	913	PRO	0	0.017	0.013	14.613	0.003	0.003	0.000	0.000	0.000	0.000
243	914	ILE	0	-0.015	0.000	16.691	-0.083	-0.083	0.000	0.000	0.000	0.000
244	915	TYR	0	-0.028	-0.013	16.068	0.215	0.215	0.000	0.000	0.000	0.000
245	916	PHE	0	-0.023	-0.010	17.773	-0.112	-0.112	0.000	0.000	0.000	0.000
246	917	HIS	1	0.850	0.934	20.717	-1.200	-1.200	0.000	0.000	0.000	0.000
247	918	WAT	0	0.039	0.047	4.826	-0.959	-0.925	0.000	-0.002	-0.032	0.000
248	919	WAT	0	-0.035	-0.023	23.137	-0.023	-0.023	0.000	0.000	0.000	0.000
249	920	WAT	0	-0.015	-0.009	16.224	0.088	0.088	0.000	0.000	0.000	0.000
250	921	WAT	0	0.026	0.005	18.464	-0.016	-0.016	0.000	0.000	0.000	0.000
251	922	WAT	0	-0.015	-0.017	9.654	0.112	0.112	0.000	0.000	0.000	0.000
252	923	WAT	0	0.000	-0.024	2.695	-4.961	-3.518	1.211	-1.115	-1.539	0.009
253	924	WAT	0	0.007	0.004	16.950	0.020	0.020	0.000	0.000	0.000	0.000
254	925	WAT	0	-0.023	-0.013	14.381	-0.055	-0.055	0.000	0.000	0.000	0.000
255	926	WAT	0	0.009	0.005	10.135	-0.003	-0.003	0.000	0.000	0.000	0.000
256	927	WAT	0	0.041	0.025	33.093	0.015	0.015	0.000	0.000	0.000	0.000
257	928	WAT	0	-0.027	-0.024	20.217	-0.028	-0.028	0.000	0.000	0.000	0.000
258	929	WAT	0	-0.017	-0.025	6.876	-0.100	-0.100	0.000	0.000	0.000	0.000
259	930	WAT	0	-0.047	-0.025	10.910	0.149	0.149	0.000	0.000	0.000	0.000
260	931	WAT	0	0.047	0.029	14.897	0.033	0.033	0.000	0.000	0.000	0.000
261	932	WAT	0	-0.032	-0.014	19.742	-0.056	-0.056	0.000	0.000	0.000	0.000
262	933	WAT	0	0.021	0.021	11.237	0.067	0.067	0.000	0.000	0.000	0.000
263	934	WAT	0	-0.029	-0.100	5.113	-0.004	-0.004	0.000	0.000	0.000	0.000
264	935	WAT	0	0.016	0.004	17.210	0.074	0.074	0.000	0.000	0.000	0.000
265	936	WAT	0	-0.006	0.021	15.642	0.047	0.047	0.000	0.000	0.000	0.000
266	937	WAT	0	-0.018	-0.031	13.769	-0.002	-0.002	0.000	0.000	0.000	0.000
267	938	WAT	0	-0.024	-0.019	22.261	-0.040	-0.040	0.000	0.000	0.000	0.000
268	939	WAT	0	-0.036	-0.040	17.151	-0.059	-0.059	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #269(:940:HFT)