FMO DATABASE

FMODB ID: XVQV1

Calculation Name: 4OED-A-Xray16

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: 5-alpha-dihydrotestosterone

ligand 3-letter code: DHT

PDB ID: 4OED

Chain ID: A

ChEMBL ID: CHEMBL1871

UniProt ID: P10275

Base Structure: X-ray

Registration Date: 2018-03-23

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	Other
Restraint	OptH
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	278
LigandCharge	DHT=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3683930.326241
FMO2-HF: Nuclear repulsion	3578180.584394
FMO2-HF: Total energy	-105749.741847
FMO2-MP2: Total energy	-106050.323981

3D Structure

Snapshot

Ligand structure

DHT

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.
-93.018	-82.895	97.860	-32.753	-75.235	0.036

Interactive mode: IFIE and PIEDA for fragment #278(:949:DHT)

Summations of interaction energy for fragment #278(:949:DHT)

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.
-93.018	-82.895	97.86	-32.753	-75.235	-0.036

Interaction energy analysis for fragmet #278(:949:DHT)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.046

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	0.065	0.002	26.756	0.001	0.001	0.000	0.000	0.000	0.000
2	673	PHE	0	-0.023	0.003	20.792	0.013	0.013	0.000	0.000	0.000	0.000
3	674	LEU	0	0.053	0.011	21.291	0.014	0.014	0.000	0.000	0.000	0.000
4	675	ASN	0	0.045	0.025	21.802	0.045	0.045	0.000	0.000	0.000	0.000
5	676	VAL	0	0.003	0.008	20.415	0.016	0.016	0.000	0.000	0.000	0.000
6	677	LEU	0	-0.012	-0.004	17.578	0.013	0.013	0.000	0.000	0.000	0.000
7	678	GLU	-1	-0.877	-0.931	17.359	0.525	0.525	0.000	0.000	0.000	0.000
8	679	ALA	0	-0.037	-0.008	18.316	0.033	0.033	0.000	0.000	0.000	0.000
9	680	ILE	0	-0.048	-0.023	16.236	-0.006	-0.006	0.000	0.000	0.000	0.000
10	681	GLU	-1	-0.828	-0.903	11.477	1.232	1.232	0.000	0.000	0.000	0.000
11	682	PRO	0	-0.090	-0.033	10.009	-0.050	-0.050	0.000	0.000	0.000	0.000
12	683	GLY	0	0.042	0.029	11.969	0.164	0.164	0.000	0.000	0.000	0.000
13	684	VAL	0	-0.021	-0.021	9.729	0.305	0.305	0.000	0.000	0.000	0.000
14	685	VAL	0	-0.058	-0.026	6.199	-0.443	-0.443	0.000	0.000	0.000	0.000
15	686	CYS	0	-0.022	-0.028	6.974	0.730	0.730	0.000	0.000	0.000	0.000
16	687	ALA	0	-0.001	-0.019	6.331	-0.463	-0.463	0.000	0.000	0.000	0.000
17	688	GLY	0	-0.049	-0.037	7.494	-0.460	-0.460	0.000	0.000	0.000	0.000
18	689	HIS	1	0.829	0.923	9.427	1.091	1.091	0.000	0.000	0.000	0.000
19	690	ASP	-1	-0.742	-0.879	11.359	-0.331	-0.331	0.000	0.000	0.000	0.000
20	691	ASN	0	-0.130	-0.084	12.445	0.013	0.013	0.000	0.000	0.000	0.000
21	692	ASN	0	-0.008	0.011	15.613	0.134	0.134	0.000	0.000	0.000	0.000
22	693	GLN	0	-0.004	0.007	14.140	-0.099	-0.099	0.000	0.000	0.000	0.000
23	694	PRO	0	0.008	-0.003	16.469	-0.022	-0.022	0.000	0.000	0.000	0.000
24	695	ASP	-1	-0.832	-0.921	13.496	-0.460	-0.460	0.000	0.000	0.000	0.000
25	696	SER	0	-0.015	-0.025	12.209	0.036	0.036	0.000	0.000	0.000	0.000
26	697	PHE	0	-0.029	-0.013	6.179	-0.287	-0.287	0.000	0.000	0.000	0.000
27	698	ALA	0	0.069	0.044	8.009	-0.427	-0.427	0.000	0.000	0.000	0.000
28	699	ALA	0	0.071	0.049	8.731	-0.469	-0.469	0.000	0.000	0.000	0.000
29	700	LEU	0	-0.082	-0.047	7.800	-0.344	-0.344	0.000	0.000	0.000	0.000
30	701	LEU	0	-0.017	-0.026	2.485	-2.164	-1.200	1.396	-0.380	-1.980	0.000
31	702	SER	0	0.080	0.054	4.138	-3.589	-3.234	0.001	-0.068	-0.288	0.000
32	703	SER	0	-0.007	0.018	6.437	0.065	0.065	0.000	0.000	0.000	0.000
33	704	LEU	0	0.001	-0.010	2.129	-3.636	-1.159	4.815	-1.268	-6.023	0.003
34	705	ASN	0	0.026	0.048	1.549	-28.285	-39.262	35.292	-14.038	-10.278	-0.105
35	706	GLU	-1	-0.809	-0.888	3.150	-0.777	-1.887	0.059	1.510	-0.459	-0.001
36	707	LEU	0	-0.042	-0.016	2.364	-1.628	0.063	1.701	-0.647	-2.746	0.001
37	708	GLY	0	-0.005	0.004	2.087	-2.328	-0.305	3.139	-2.549	-2.613	0.003
38	709	GLU	-1	-0.750	-0.890	2.730	2.193	-0.377	0.289	2.852	-0.572	-0.001
39	710	ARG	1	0.831	0.907	6.405	2.769	2.769	0.000	0.000	0.000	0.000
40	711	GLN	0	-0.020	-0.043	2.160	0.633	0.589	6.697	-2.297	-4.356	0.005
41	712	LEU	0	0.023	0.021	5.462	0.840	0.840	0.000	0.000	0.000	0.000
42	713	VAL	0	0.001	0.011	7.419	0.559	0.559	0.000	0.000	0.000	0.000
43	714	HIS	1	0.879	0.925	8.409	0.382	0.382	0.000	0.000	0.000	0.000
44	715	VAL	0	0.057	0.033	6.937	0.210	0.210	0.000	0.000	0.000	0.000
45	716	VAL	0	0.003	0.008	9.635	0.144	0.144	0.000	0.000	0.000	0.000
46	717	LYS	1	0.885	0.929	12.856	0.403	0.403	0.000	0.000	0.000	0.000
47	718	TRP	0	0.011	0.052	11.825	0.018	0.018	0.000	0.000	0.000	0.000
48	719	ALA	0	0.019	0.005	13.401	0.040	0.040	0.000	0.000	0.000	0.000
49	720	LYS	1	0.880	0.934	15.053	0.349	0.349	0.000	0.000	0.000	0.000
50	721	ALA	0	-0.025	0.001	17.621	0.006	0.006	0.000	0.000	0.000	0.000
51	722	LEU	0	0.034	0.028	15.613	0.045	0.045	0.000	0.000	0.000	0.000
52	723	PRO	0	-0.023	-0.011	19.259	-0.037	-0.037	0.000	0.000	0.000	0.000
53	724	GLY	0	0.052	0.018	22.169	0.002	0.002	0.000	0.000	0.000	0.000
54	725	PHE	0	-0.001	0.002	16.676	-0.029	-0.029	0.000	0.000	0.000	0.000
55	726	ARG	1	0.941	0.951	21.178	0.086	0.086	0.000	0.000	0.000	0.000
56	727	ASN	0	-0.052	-0.011	23.729	-0.002	-0.002	0.000	0.000	0.000	0.000
57	728	LEU	0	0.003	0.025	19.932	-0.003	-0.003	0.000	0.000	0.000	0.000
58	729	HIS	1	0.922	0.975	23.923	0.139	0.139	0.000	0.000	0.000	0.000
59	730	VAL	0	0.084	0.028	21.398	-0.006	-0.006	0.000	0.000	0.000	0.000
60	731	ASP	-1	-0.840	-0.951	20.272	-0.265	-0.265	0.000	0.000	0.000	0.000
61	732	ASP	-1	-0.744	-0.871	19.359	-0.152	-0.152	0.000	0.000	0.000	0.000
62	733	GLN	0	-0.033	-0.021	18.228	0.010	0.010	0.000	0.000	0.000	0.000
63	734	MET	0	-0.038	-0.018	15.853	-0.047	-0.047	0.000	0.000	0.000	0.000
64	735	ALA	0	0.044	0.031	14.589	-0.077	-0.077	0.000	0.000	0.000	0.000
65	736	VAL	0	0.007	-0.002	14.153	-0.049	-0.049	0.000	0.000	0.000	0.000
66	737	ILE	0	-0.025	-0.001	10.717	-0.018	-0.018	0.000	0.000	0.000	0.000
67	738	GLN	0	-0.013	-0.028	10.134	-0.060	-0.060	0.000	0.000	0.000	0.000
68	739	TYR	0	-0.027	-0.009	10.027	-0.041	-0.041	0.000	0.000	0.000	0.000
69	740	SER	0	-0.009	0.002	9.888	-0.009	-0.009	0.000	0.000	0.000	0.000
70	741	TRP	0	0.004	0.016	2.236	-2.141	-0.527	1.578	-0.436	-2.757	0.000
71	742	MET	0	0.022	0.028	2.285	-3.768	-2.328	4.345	-0.901	-4.884	-0.001
72	743	GLY	0	0.039	0.006	4.515	-0.128	0.056	0.000	-0.014	-0.170	0.000
73	744	LEU	0	-0.008	0.004	6.761	0.409	0.409	0.000	0.000	0.000	0.000
74	745	MET	0	-0.069	0.003	2.379	-2.385	-1.228	4.760	-1.048	-4.869	-0.003
75	746	VAL	0	0.047	0.033	2.794	1.593	3.745	0.485	-0.570	-2.067	-0.003
76	747	PHE	0	0.002	-0.002	3.847	0.816	1.014	0.004	0.007	-0.209	0.000
77	748	ALA	0	0.022	-0.004	6.287	0.109	0.109	0.000	0.000	0.000	0.000
78	749	MET	0	-0.058	-0.004	2.382	-3.572	-1.181	1.473	-1.073	-2.790	0.012
79	750	GLY	0	0.043	0.014	4.682	-1.254	-1.223	0.000	-0.018	-0.013	0.000
80	751	TRP	0	0.053	0.021	7.495	-0.489	-0.489	0.000	0.000	0.000	0.000
81	752	ARG	1	0.824	0.923	2.646	-15.231	-14.129	0.588	-0.568	-1.123	0.008
82	753	SER	0	0.011	-0.005	7.098	-0.591	-0.591	0.000	0.000	0.000	0.000
83	754	PHE	0	-0.048	0.000	9.536	-0.461	-0.461	0.000	0.000	0.000	0.000
84	755	THR	0	-0.013	-0.020	11.850	-0.237	-0.237	0.000	0.000	0.000	0.000
85	756	ASN	0	-0.069	-0.020	10.571	0.123	0.123	0.000	0.000	0.000	0.000
86	757	VAL	0	-0.023	-0.014	11.719	-0.190	-0.190	0.000	0.000	0.000	0.000
87	758	ASN	0	0.009	0.005	14.330	-0.055	-0.055	0.000	0.000	0.000	0.000
88	759	SER	0	0.021	0.006	12.029	-0.040	-0.040	0.000	0.000	0.000	0.000
89	760	ARG	1	0.914	0.964	13.104	-0.583	-0.583	0.000	0.000	0.000	0.000
90	761	MET	0	-0.048	-0.028	11.695	-0.213	-0.213	0.000	0.000	0.000	0.000
91	762	LEU	0	-0.003	0.008	5.554	0.098	0.098	0.000	0.000	0.000	0.000
92	763	TYR	0	0.066	0.020	7.136	-0.476	-0.476	0.000	0.000	0.000	0.000
93	764	PHE	0	0.014	-0.010	2.293	-3.404	-0.797	4.682	-1.765	-5.523	0.010
94	765	ALA	0	0.039	0.022	3.959	1.949	2.406	0.005	-0.057	-0.405	0.000
95	766	PRO	0	0.020	0.017	6.726	-0.410	-0.410	0.000	0.000	0.000	0.000
96	767	ASP	-1	-0.734	-0.849	9.013	-0.117	-0.117	0.000	0.000	0.000	0.000
97	768	LEU	0	-0.024	-0.015	5.250	-0.587	-0.587	0.000	0.000	0.000	0.000
98	769	VAL	0	0.023	0.016	7.458	0.789	0.789	0.000	0.000	0.000	0.000
99	770	PHE	0	-0.002	-0.011	6.265	-0.482	-0.482	0.000	0.000	0.000	0.000
100	771	ASN	0	0.132	0.051	9.979	0.158	0.158	0.000	0.000	0.000	0.000
101	772	GLU	-1	-0.839	-0.942	12.113	0.287	0.287	0.000	0.000	0.000	0.000
102	773	TYR	0	0.014	0.009	13.583	-0.081	-0.081	0.000	0.000	0.000	0.000
103	774	ARG	1	0.834	0.919	10.412	-0.026	-0.026	0.000	0.000	0.000	0.000
104	775	MET	0	-0.051	-0.017	8.978	-0.190	-0.190	0.000	0.000	0.000	0.000
105	776	HIS	1	0.941	0.975	9.638	-0.037	-0.037	0.000	0.000	0.000	0.000
106	777	LYS	1	0.897	0.949	11.224	0.268	0.268	0.000	0.000	0.000	0.000
107	778	SER	0	0.025	0.014	5.929	0.002	0.002	0.000	0.000	0.000	0.000
108	779	ARG	1	0.898	0.946	6.206	0.310	0.310	0.000	0.000	0.000	0.000
109	780	MET	0	0.040	0.042	2.949	-1.342	-0.277	1.846	-0.569	-2.342	-0.001
110	781	TYR	0	0.031	0.017	6.851	0.091	0.091	0.000	0.000	0.000	0.000
111	782	SER	0	0.074	0.035	9.896	0.062	0.062	0.000	0.000	0.000	0.000
112	783	GLN	0	0.073	0.036	5.820	-0.045	-0.045	0.000	0.000	0.000	0.000
113	784	CYS	0	-0.025	-0.011	6.455	0.067	0.067	0.000	0.000	0.000	0.000
114	785	VAL	0	0.041	0.025	7.437	0.206	0.206	0.000	0.000	0.000	0.000
115	786	ARG	1	0.838	0.900	9.090	-0.357	-0.357	0.000	0.000	0.000	0.000
116	787	MET	0	-0.004	0.003	3.356	-0.886	0.091	0.274	-0.228	-1.024	0.001
117	788	ARG	1	0.953	0.978	7.503	-0.461	-0.461	0.000	0.000	0.000	0.000
118	789	HIS	1	0.842	0.913	10.150	-0.600	-0.600	0.000	0.000	0.000	0.000
119	790	LEU	0	0.039	0.031	7.991	-0.036	-0.036	0.000	0.000	0.000	0.000
120	791	SER	0	0.049	0.008	9.513	0.101	0.101	0.000	0.000	0.000	0.000
121	792	GLN	0	0.014	0.014	11.072	-0.081	-0.081	0.000	0.000	0.000	0.000
122	793	GLU	-1	-0.868	-0.923	14.329	0.490	0.490	0.000	0.000	0.000	0.000
123	794	PHE	0	-0.037	-0.006	9.801	-0.083	-0.083	0.000	0.000	0.000	0.000
124	795	GLY	0	-0.013	-0.007	15.238	-0.060	-0.060	0.000	0.000	0.000	0.000
125	796	TRP	0	-0.038	-0.026	17.685	-0.057	-0.057	0.000	0.000	0.000	0.000
126	797	LEU	0	-0.006	0.000	17.731	-0.061	-0.061	0.000	0.000	0.000	0.000
127	798	GLN	0	-0.002	0.011	20.151	-0.049	-0.049	0.000	0.000	0.000	0.000
128	799	ILE	0	-0.041	0.029	16.026	-0.048	-0.048	0.000	0.000	0.000	0.000
129	800	THR	0	0.051	0.019	18.639	0.055	0.055	0.000	0.000	0.000	0.000
130	801	PRO	0	0.050	0.010	16.664	0.042	0.042	0.000	0.000	0.000	0.000
131	802	GLN	0	0.045	0.024	17.153	0.047	0.047	0.000	0.000	0.000	0.000
132	803	GLU	-1	-0.679	-0.801	18.897	0.467	0.467	0.000	0.000	0.000	0.000
133	804	PHE	0	0.020	0.010	9.928	0.012	0.012	0.000	0.000	0.000	0.000
134	805	LEU	0	0.001	0.020	14.146	0.010	0.010	0.000	0.000	0.000	0.000
135	806	CYS	0	0.034	0.072	15.391	-0.058	-0.058	0.000	0.000	0.000	0.000
136	807	MET	0	-0.042	-0.001	14.532	-0.054	-0.054	0.000	0.000	0.000	0.000
137	808	LYS	1	0.856	0.924	9.487	-1.023	-1.023	0.000	0.000	0.000	0.000
138	809	ALA	0	-0.007	-0.016	12.591	-0.113	-0.113	0.000	0.000	0.000	0.000
139	810	LEU	0	0.053	0.009	15.046	-0.085	-0.085	0.000	0.000	0.000	0.000
140	811	LEU	0	-0.054	-0.010	9.305	-0.054	-0.054	0.000	0.000	0.000	0.000
141	812	LEU	0	-0.026	0.008	12.179	-0.100	-0.100	0.000	0.000	0.000	0.000
142	813	PHE	0	0.003	0.033	13.310	-0.079	-0.079	0.000	0.000	0.000	0.000
143	814	SER	0	-0.003	-0.011	14.041	0.033	0.033	0.000	0.000	0.000	0.000
144	815	ILE	0	-0.052	-0.014	11.852	0.014	0.014	0.000	0.000	0.000	0.000
145	816	ILE	0	0.051	0.046	15.290	-0.048	-0.048	0.000	0.000	0.000	0.000
146	817	PRO	0	0.038	0.000	18.184	0.011	0.011	0.000	0.000	0.000	0.000
147	818	VAL	0	-0.023	-0.026	19.726	0.011	0.011	0.000	0.000	0.000	0.000
148	819	ASP	-1	-0.936	-0.952	22.720	-0.052	-0.052	0.000	0.000	0.000	0.000
149	820	GLY	0	-0.033	-0.012	23.661	-0.002	-0.002	0.000	0.000	0.000	0.000
150	821	LEU	0	-0.064	-0.033	19.619	-0.021	-0.021	0.000	0.000	0.000	0.000
151	822	LYS	1	0.911	0.946	23.667	0.179	0.179	0.000	0.000	0.000	0.000
152	823	ASN	0	-0.061	-0.022	25.321	0.019	0.019	0.000	0.000	0.000	0.000
153	824	GLN	0	0.023	0.000	23.300	-0.011	-0.011	0.000	0.000	0.000	0.000
154	825	LYS	1	1.030	1.007	26.000	-0.006	-0.006	0.000	0.000	0.000	0.000
155	826	PHE	0	0.040	0.024	26.120	0.009	0.009	0.000	0.000	0.000	0.000
156	827	PHE	0	-0.011	-0.001	18.436	0.013	0.013	0.000	0.000	0.000	0.000
157	828	ASP	-1	-0.814	-0.890	23.306	0.042	0.042	0.000	0.000	0.000	0.000
158	829	GLU	-1	-0.888	-0.908	25.278	0.069	0.069	0.000	0.000	0.000	0.000
159	830	LEU	0	-0.004	0.008	21.266	0.019	0.019	0.000	0.000	0.000	0.000
160	831	ARG	1	0.872	0.915	18.417	-0.116	-0.116	0.000	0.000	0.000	0.000
161	832	MET	0	0.016	0.009	22.119	0.033	0.033	0.000	0.000	0.000	0.000
162	833	ASN	0	-0.056	-0.034	25.257	0.008	0.008	0.000	0.000	0.000	0.000
163	834	TYR	0	0.053	0.009	18.858	0.018	0.018	0.000	0.000	0.000	0.000
164	835	ILE	0	0.007	0.002	21.724	0.038	0.038	0.000	0.000	0.000	0.000
165	836	LYS	1	0.966	0.994	23.072	-0.114	-0.114	0.000	0.000	0.000	0.000
166	837	GLU	-1	-0.824	-0.916	23.076	0.219	0.219	0.000	0.000	0.000	0.000
167	838	LEU	0	-0.049	-0.022	19.062	0.024	0.024	0.000	0.000	0.000	0.000
168	839	ASP	-1	-0.907	-0.960	22.508	0.236	0.236	0.000	0.000	0.000	0.000
169	840	ARG	1	0.856	0.933	25.825	-0.203	-0.203	0.000	0.000	0.000	0.000
170	841	ILE	0	-0.041	-0.011	21.199	-0.005	-0.005	0.000	0.000	0.000	0.000
171	842	ILE	0	-0.029	0.006	22.837	0.026	0.026	0.000	0.000	0.000	0.000
172	843	ALA	0	0.022	0.001	26.267	-0.007	-0.007	0.000	0.000	0.000	0.000
173	844	CYS	0	-0.048	-0.030	28.638	-0.009	-0.009	0.000	0.000	0.000	0.000
174	845	LYS	1	0.905	0.931	27.750	-0.270	-0.270	0.000	0.000	0.000	0.000
175	846	ARG	1	0.837	0.923	23.489	-0.385	-0.385	0.000	0.000	0.000	0.000
176	847	LYS	1	0.970	0.992	31.105	-0.180	-0.180	0.000	0.000	0.000	0.000
177	848	ASN	0	0.081	0.020	31.841	0.014	0.014	0.000	0.000	0.000	0.000
178	849	PRO	0	-0.009	0.022	33.937	-0.005	-0.005	0.000	0.000	0.000	0.000
179	850	THR	0	0.076	0.029	32.688	0.012	0.012	0.000	0.000	0.000	0.000
180	851	SER	0	-0.002	-0.006	31.659	0.011	0.011	0.000	0.000	0.000	0.000
181	852	CYS	0	-0.005	0.011	29.572	0.003	0.003	0.000	0.000	0.000	0.000
182	853	SER	0	0.061	0.036	28.075	0.023	0.023	0.000	0.000	0.000	0.000
183	854	ARG	1	0.940	0.970	27.809	-0.214	-0.214	0.000	0.000	0.000	0.000
184	855	ARG	1	0.758	0.811	21.582	-0.466	-0.466	0.000	0.000	0.000	0.000
185	856	PHE	0	0.055	0.032	23.160	0.030	0.030	0.000	0.000	0.000	0.000
186	857	TYR	0	0.027	0.031	22.857	0.014	0.014	0.000	0.000	0.000	0.000
187	858	GLN	0	0.041	0.005	21.560	0.007	0.007	0.000	0.000	0.000	0.000
188	859	LEU	0	0.031	0.021	18.432	0.031	0.031	0.000	0.000	0.000	0.000
189	860	THR	0	0.010	0.011	17.875	0.018	0.018	0.000	0.000	0.000	0.000
190	861	LYS	1	0.877	0.947	18.693	-0.278	-0.278	0.000	0.000	0.000	0.000
191	862	LEU	0	0.074	0.037	13.975	-0.007	-0.007	0.000	0.000	0.000	0.000
192	863	LEU	0	0.008	0.031	13.462	0.033	0.033	0.000	0.000	0.000	0.000
193	864	ASP	-1	-0.778	-0.884	13.810	0.234	0.234	0.000	0.000	0.000	0.000
194	865	SER	0	-0.110	-0.093	13.825	-0.005	-0.005	0.000	0.000	0.000	0.000
195	866	VAL	0	0.025	0.016	8.214	0.020	0.020	0.000	0.000	0.000	0.000
196	867	GLN	0	0.009	0.004	9.228	-0.123	-0.123	0.000	0.000	0.000	0.000
197	868	PRO	0	-0.045	-0.020	10.489	-0.034	-0.034	0.000	0.000	0.000	0.000
198	869	ILE	0	0.028	0.020	6.157	0.013	0.013	0.000	0.000	0.000	0.000
199	870	ALA	0	0.067	0.032	6.103	-0.019	-0.019	0.000	0.000	0.000	0.000
200	871	ARG	1	0.891	0.958	6.845	-0.197	-0.197	0.000	0.000	0.000	0.000
201	872	GLU	-1	-0.858	-0.929	8.075	0.495	0.495	0.000	0.000	0.000	0.000
202	873	LEU	0	-0.033	-0.032	2.161	-0.924	-1.140	5.216	-0.818	-4.182	0.002
203	874	HIS	0	-0.015	-0.017	3.598	-0.306	0.467	0.017	-0.287	-0.503	-0.002
204	875	GLN	0	0.009	0.004	5.909	0.302	0.302	0.000	0.000	0.000	0.000
205	876	PHE	0	0.009	0.012	2.498	-1.067	-0.154	0.845	-0.250	-1.508	0.001
206	877	THR	0	-0.011	-0.030	1.741	-12.020	-16.608	17.379	-5.868	-6.923	0.026
207	878	PHE	0	0.054	0.028	3.128	-0.807	-0.925	0.087	0.512	-0.481	0.000
208	879	ASP	-1	-0.868	-0.937	6.910	0.466	0.466	0.000	0.000	0.000	0.000
209	880	LEU	0	-0.085	-0.039	2.769	-3.075	-1.355	0.561	-0.739	-1.542	0.009
210	881	LEU	0	-0.019	-0.007	6.117	-0.814	-0.814	0.000	0.000	0.000	0.000
211	882	ILE	0	0.001	0.011	7.164	-0.486	-0.486	0.000	0.000	0.000	0.000
212	883	LYS	1	0.905	0.952	9.655	-0.470	-0.470	0.000	0.000	0.000	0.000
213	884	SER	0	-0.019	-0.002	7.612	-0.158	-0.158	0.000	0.000	0.000	0.000
214	885	HIS	1	0.965	0.962	9.416	0.514	0.514	0.000	0.000	0.000	0.000
215	886	MET	0	-0.020	-0.007	12.842	-0.023	-0.023	0.000	0.000	0.000	0.000
216	887	VAL	0	-0.088	-0.033	9.157	0.085	0.085	0.000	0.000	0.000	0.000
217	888	SER	0	0.013	0.002	11.200	-0.093	-0.093	0.000	0.000	0.000	0.000
218	889	VAL	0	-0.054	-0.012	4.893	-0.143	-0.143	0.000	0.000	0.000	0.000
219	890	ASP	-1	-0.905	-0.971	7.549	-1.734	-1.734	0.000	0.000	0.000	0.000
220	891	PHE	0	-0.038	-0.035	2.969	-4.263	-2.550	0.225	-0.659	-1.280	-0.001
221	892	PRO	0	0.034	0.029	5.871	0.552	0.552	0.000	0.000	0.000	0.000
222	893	GLU	-1	-0.864	-0.937	8.795	-1.102	-1.102	0.000	0.000	0.000	0.000
223	894	MET	0	-0.018	-0.027	10.136	0.194	0.194	0.000	0.000	0.000	0.000
224	895	MET	0	-0.042	-0.017	3.553	-0.381	0.215	0.015	-0.090	-0.521	0.000
225	896	ALA	0	0.019	0.010	6.899	0.432	0.432	0.000	0.000	0.000	0.000
226	897	GLU	-1	-0.837	-0.890	8.644	-0.504	-0.504	0.000	0.000	0.000	0.000
227	898	ILE	0	0.003	0.004	7.846	0.294	0.294	0.000	0.000	0.000	0.000
228	899	ILE	0	-0.015	-0.028	3.084	-0.206	0.267	0.040	-0.083	-0.430	0.000
229	900	SER	0	-0.009	0.003	7.454	0.320	0.320	0.000	0.000	0.000	0.000
230	901	VAL	0	-0.002	-0.001	10.924	0.102	0.102	0.000	0.000	0.000	0.000
231	902	GLN	0	0.002	-0.020	10.971	0.184	0.184	0.000	0.000	0.000	0.000
232	903	VAL	0	0.005	0.017	6.480	0.064	0.064	0.000	0.000	0.000	0.000
233	904	PRO	0	0.045	0.027	9.839	0.104	0.104	0.000	0.000	0.000	0.000
234	905	LYS	1	0.847	0.950	12.450	0.312	0.312	0.000	0.000	0.000	0.000
235	906	ILE	0	0.017	0.014	9.867	0.028	0.028	0.000	0.000	0.000	0.000
236	907	LEU	0	-0.077	-0.028	8.892	0.020	0.020	0.000	0.000	0.000	0.000
237	908	SER	0	-0.039	-0.047	13.007	0.008	0.008	0.000	0.000	0.000	0.000
238	909	GLY	0	-0.041	-0.016	15.978	-0.003	-0.003	0.000	0.000	0.000	0.000
239	910	LYS	1	0.980	0.984	17.598	0.095	0.095	0.000	0.000	0.000	0.000
240	911	VAL	0	-0.044	-0.002	14.774	-0.009	-0.009	0.000	0.000	0.000	0.000
241	912	LYS	1	0.939	0.968	15.942	-0.028	-0.028	0.000	0.000	0.000	0.000
242	913	PRO	0	-0.008	-0.003	14.288	-0.013	-0.013	0.000	0.000	0.000	0.000
243	914	ILE	0	-0.012	-0.001	16.156	0.009	0.009	0.000	0.000	0.000	0.000
244	915	TYR	0	-0.036	-0.027	15.404	0.034	0.034	0.000	0.000	0.000	0.000
245	916	PHE	0	-0.012	-0.026	18.372	-0.015	-0.015	0.000	0.000	0.000	0.000
246	917	HIS	1	0.812	0.911	21.104	-0.261	-0.261	0.000	0.000	0.000	0.000
247	918	WAT	0	-0.032	-0.071	14.567	-0.030	-0.030	0.000	0.000	0.000	0.000
248	919	WAT	0	-0.038	-0.037	14.703	0.003	0.003	0.000	0.000	0.000	0.000
249	920	WAT	0	-0.001	0.012	17.029	-0.003	-0.003	0.000	0.000	0.000	0.000
250	921	WAT	0	0.029	0.017	16.568	0.031	0.031	0.000	0.000	0.000	0.000
251	922	WAT	0	0.028	0.013	29.960	0.006	0.006	0.000	0.000	0.000	0.000
252	923	WAT	0	0.007	-0.006	29.412	0.000	0.000	0.000	0.000	0.000	0.000
253	924	WAT	0	-0.020	-0.007	28.104	0.002	0.002	0.000	0.000	0.000	0.000
254	925	WAT	0	0.019	0.010	12.290	-0.018	-0.018	0.000	0.000	0.000	0.000
255	926	WAT	0	0.042	0.033	10.603	0.073	0.073	0.000	0.000	0.000	0.000
256	927	WAT	0	-0.016	-0.006	14.165	-0.032	-0.032	0.000	0.000	0.000	0.000
257	928	WAT	0	0.025	0.010	8.397	0.000	0.000	0.000	0.000	0.000	0.000
258	929	WAT	0	-0.029	-0.038	28.264	-0.002	-0.002	0.000	0.000	0.000	0.000
259	930	WAT	0	-0.052	-0.049	7.916	0.098	0.098	0.000	0.000	0.000	0.000
260	931	WAT	0	0.024	0.008	17.022	-0.002	-0.002	0.000	0.000	0.000	0.000
261	932	WAT	0	0.014	0.012	6.562	-0.229	-0.229	0.000	0.000	0.000	0.000
262	933	WAT	0	-0.015	-0.003	19.100	0.005	0.005	0.000	0.000	0.000	0.000
263	934	WAT	0	0.029	0.022	6.412	-0.174	-0.174	0.000	0.000	0.000	0.000
264	935	WAT	0	-0.018	-0.007	17.047	-0.020	-0.020	0.000	0.000	0.000	0.000
265	936	WAT	0	0.019	0.028	10.943	0.033	0.033	0.000	0.000	0.000	0.000
266	937	WAT	0	-0.008	-0.022	3.599	0.879	1.552	0.046	-0.346	-0.374	0.001
267	938	WAT	0	-0.015	-0.017	16.851	-0.014	-0.014	0.000	0.000	0.000	0.000
268	939	WAT	0	-0.011	-0.005	15.984	0.010	0.010	0.000	0.000	0.000	0.000
269	940	WAT	0	0.040	0.019	18.619	-0.001	-0.001	0.000	0.000	0.000	0.000
270	941	WAT	0	-0.027	-0.056	19.932	0.012	0.012	0.000	0.000	0.000	0.000
271	942	WAT	0	-0.023	-0.035	7.654	-0.051	-0.051	0.000	0.000	0.000	0.000
272	943	WAT	0	-0.024	-0.049	14.850	0.019	0.019	0.000	0.000	0.000	0.000
273	944	WAT	0	0.030	-0.006	9.785	0.088	0.088	0.000	0.000	0.000	0.000
274	945	WAT	0	-0.079	-0.087	24.905	0.006	0.006	0.000	0.000	0.000	0.000
275	946	WAT	0	-0.036	-0.017	19.870	-0.019	-0.019	0.000	0.000	0.000	0.000
276	947	WAT	0	-0.025	-0.025	14.231	0.025	0.025	0.000	0.000	0.000	0.000
277	948	WAT	0	-0.030	-0.022	17.566	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #278(:949:DHT)