FMO DATABASE

FMODB ID: P5JYZ

Calculation Name: 4OEZ-A-Xray16

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: 5-alpha-dihydrotestosterone

ligand 3-letter code: DHT

PDB ID: 4OEZ

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	323
LigandCharge	DHT=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3873669.868257
FMO2-HF: Nuclear repulsion	3764497.963984
FMO2-HF: Total energy	-109171.904273
FMO2-MP2: Total energy	-109481.052695

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.
-94.206	-70.341	76.437	-29.088	-71.212	0.029

Interactive mode: IFIE and PIEDA for fragment #323(:994:DHT)

Summations of interaction energy for fragment #323(:994: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.
-94.206	-70.341	76.437	-29.088	-71.212	-0.029

Interaction energy analysis for fragmet #323(:994:DHT)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.032

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	0.063	0.001	27.181	0.001	0.001	0.000	0.000	0.000	0.000
2	673	PHE	0	0.004	0.000	20.771	0.004	0.004	0.000	0.000	0.000	0.000
3	674	LEU	0	0.039	0.002	21.428	0.009	0.009	0.000	0.000	0.000	0.000
4	675	ASN	0	0.054	0.041	21.834	0.042	0.042	0.000	0.000	0.000	0.000
5	676	VAL	0	0.013	0.033	20.484	0.009	0.009	0.000	0.000	0.000	0.000
6	677	LEU	0	-0.009	-0.002	17.319	0.008	0.008	0.000	0.000	0.000	0.000
7	678	GLU	-1	-0.896	-0.949	17.336	0.444	0.444	0.000	0.000	0.000	0.000
8	679	ALA	0	-0.008	0.013	18.403	0.032	0.032	0.000	0.000	0.000	0.000
9	680	ILE	0	-0.056	-0.030	16.146	-0.012	-0.012	0.000	0.000	0.000	0.000
10	681	GLU	-1	-0.811	-0.880	11.398	1.027	1.027	0.000	0.000	0.000	0.000
11	682	PRO	0	-0.077	-0.028	10.004	-0.045	-0.045	0.000	0.000	0.000	0.000
12	683	GLY	0	0.033	0.024	11.749	0.180	0.180	0.000	0.000	0.000	0.000
13	684	VAL	0	-0.018	-0.010	9.913	0.234	0.234	0.000	0.000	0.000	0.000
14	685	VAL	0	-0.055	-0.022	6.108	-0.481	-0.481	0.000	0.000	0.000	0.000
15	686	CYS	0	0.009	0.006	7.063	0.758	0.758	0.000	0.000	0.000	0.000
16	687	ALA	0	-0.014	-0.015	6.278	-0.393	-0.393	0.000	0.000	0.000	0.000
17	688	GLY	0	-0.021	-0.007	7.746	-0.480	-0.480	0.000	0.000	0.000	0.000
18	689	HIS	1	0.800	0.896	9.482	0.993	0.993	0.000	0.000	0.000	0.000
19	690	ASP	-1	-0.792	-0.901	11.399	-0.278	-0.278	0.000	0.000	0.000	0.000
20	691	ASN	0	-0.076	-0.075	12.749	0.006	0.006	0.000	0.000	0.000	0.000
21	692	ASN	0	-0.021	0.011	15.620	0.111	0.111	0.000	0.000	0.000	0.000
22	693	GLN	0	-0.009	0.013	13.486	-0.081	-0.081	0.000	0.000	0.000	0.000
23	694	PRO	0	0.032	0.008	16.812	0.013	0.013	0.000	0.000	0.000	0.000
24	695	ASP	-1	-0.816	-0.898	13.345	-0.448	-0.448	0.000	0.000	0.000	0.000
25	696	SER	0	-0.043	-0.038	12.965	0.015	0.015	0.000	0.000	0.000	0.000
26	697	PHE	0	0.000	-0.020	6.079	-0.209	-0.209	0.000	0.000	0.000	0.000
27	698	ALA	0	0.059	0.026	8.064	-0.321	-0.321	0.000	0.000	0.000	0.000
28	699	ALA	0	0.035	0.034	8.730	-0.457	-0.457	0.000	0.000	0.000	0.000
29	700	LEU	0	-0.036	-0.009	7.742	-0.350	-0.350	0.000	0.000	0.000	0.000
30	701	LEU	0	-0.002	-0.007	2.568	-2.295	-1.235	1.311	-0.403	-1.968	0.000
31	702	SER	0	0.068	0.053	4.201	-3.450	-3.133	0.001	-0.052	-0.267	0.000
32	703	SER	0	0.032	0.039	6.401	-0.113	-0.113	0.000	0.000	0.000	0.000
33	704	LEU	0	-0.019	0.000	2.087	-3.467	-0.678	3.800	-1.195	-5.394	0.004
34	705	ASN	0	-0.003	0.008	1.650	-27.543	-30.438	20.538	-9.231	-8.412	-0.086
35	706	GLU	-1	-0.760	-0.866	3.318	-1.460	-1.741	0.029	0.630	-0.378	-0.001
36	707	LEU	0	-0.072	-0.025	2.389	-1.657	0.427	1.157	-0.561	-2.681	0.001
37	708	GLY	0	-0.008	-0.013	2.607	-1.890	0.110	0.725	-1.075	-1.651	-0.001
38	709	GLU	-1	-0.751	-0.887	3.131	-0.651	-0.890	0.122	0.576	-0.458	-0.001
39	710	ARG	1	0.815	0.886	6.588	2.476	2.476	0.000	0.000	0.000	0.000
40	711	GLN	0	-0.034	-0.055	2.654	1.482	3.344	2.098	-1.243	-2.718	-0.003
41	712	LEU	0	0.027	0.017	5.702	0.798	0.798	0.000	0.000	0.000	0.000
42	713	VAL	0	0.038	0.027	7.541	0.551	0.551	0.000	0.000	0.000	0.000
43	714	HIS	1	0.856	0.919	8.501	0.533	0.533	0.000	0.000	0.000	0.000
44	715	VAL	0	0.030	0.025	6.402	0.259	0.259	0.000	0.000	0.000	0.000
45	716	VAL	0	0.029	0.020	9.513	0.180	0.180	0.000	0.000	0.000	0.000
46	717	LYS	1	0.923	0.955	12.640	0.483	0.483	0.000	0.000	0.000	0.000
47	718	TRP	0	-0.022	-0.013	11.634	0.046	0.046	0.000	0.000	0.000	0.000
48	719	ALA	0	0.012	0.004	13.199	0.049	0.049	0.000	0.000	0.000	0.000
49	720	LYS	1	0.823	0.911	14.798	0.359	0.359	0.000	0.000	0.000	0.000
50	721	ALA	0	0.009	0.023	17.301	0.012	0.012	0.000	0.000	0.000	0.000
51	722	LEU	0	0.015	0.027	15.434	0.051	0.051	0.000	0.000	0.000	0.000
52	723	PRO	0	-0.049	-0.029	19.095	-0.030	-0.030	0.000	0.000	0.000	0.000
53	724	GLY	0	0.085	0.031	22.203	0.002	0.002	0.000	0.000	0.000	0.000
54	725	PHE	0	0.029	0.012	16.804	-0.029	-0.029	0.000	0.000	0.000	0.000
55	726	ARG	1	0.850	0.914	21.216	0.121	0.121	0.000	0.000	0.000	0.000
56	727	ASN	0	-0.009	0.003	23.995	0.007	0.007	0.000	0.000	0.000	0.000
57	728	LEU	0	0.015	0.034	19.752	0.000	0.000	0.000	0.000	0.000	0.000
58	729	HIS	1	0.902	0.953	23.866	0.151	0.151	0.000	0.000	0.000	0.000
59	730	VAL	0	0.028	-0.005	22.180	-0.012	-0.012	0.000	0.000	0.000	0.000
60	731	ASP	-1	-0.861	-0.942	20.824	-0.278	-0.278	0.000	0.000	0.000	0.000
61	732	ASP	-1	-0.723	-0.851	19.627	-0.185	-0.185	0.000	0.000	0.000	0.000
62	733	GLN	0	-0.073	-0.031	18.520	-0.046	-0.046	0.000	0.000	0.000	0.000
63	734	MET	0	0.040	0.014	13.971	-0.011	-0.011	0.000	0.000	0.000	0.000
64	735	ALA	0	0.029	0.024	14.642	-0.080	-0.080	0.000	0.000	0.000	0.000
65	736	VAL	0	-0.011	-0.004	14.538	-0.032	-0.032	0.000	0.000	0.000	0.000
66	737	ILE	0	-0.021	0.003	10.835	-0.013	-0.013	0.000	0.000	0.000	0.000
67	738	GLN	0	0.006	-0.015	10.182	-0.080	-0.080	0.000	0.000	0.000	0.000
68	739	TYR	0	-0.006	0.005	10.358	-0.022	-0.022	0.000	0.000	0.000	0.000
69	740	SER	0	-0.023	-0.014	10.024	0.015	0.015	0.000	0.000	0.000	0.000
70	741	TRP	0	0.083	0.061	2.579	-2.125	-0.183	0.670	-0.343	-2.268	0.001
71	742	MET	0	-0.001	0.026	2.319	-3.903	-2.051	3.128	-0.706	-4.273	0.000
72	743	GLY	0	0.021	-0.006	4.513	-0.231	-0.041	0.000	-0.014	-0.175	0.000
73	744	LEU	0	-0.022	-0.012	6.899	0.404	0.404	0.000	0.000	0.000	0.000
74	745	MET	0	-0.059	-0.007	2.188	-2.141	-1.799	6.242	-1.268	-5.317	-0.002
75	746	VAL	0	0.032	0.017	2.824	1.028	3.426	0.680	-0.702	-2.375	-0.003
76	747	PHE	0	0.007	0.006	3.716	0.917	1.102	0.006	0.039	-0.230	0.000
77	748	ALA	0	0.001	-0.009	5.798	0.118	0.118	0.000	0.000	0.000	0.000
78	749	MET	0	-0.043	0.009	2.661	-4.543	-1.663	1.267	-1.268	-2.880	0.014
79	750	GLY	0	0.037	0.010	4.661	-1.298	-1.270	0.000	-0.019	-0.009	0.000
80	751	TRP	0	0.058	0.023	7.471	-0.438	-0.438	0.000	0.000	0.000	0.000
81	752	ARG	1	0.835	0.907	2.450	-14.456	-13.548	1.132	-0.637	-1.403	0.010
82	753	SER	0	-0.002	-0.005	7.054	-0.543	-0.543	0.000	0.000	0.000	0.000
83	754	PHE	0	-0.037	0.005	9.606	-0.452	-0.452	0.000	0.000	0.000	0.000
84	755	THR	0	-0.005	-0.005	11.643	-0.183	-0.183	0.000	0.000	0.000	0.000
85	756	ASN	0	-0.068	-0.017	10.603	0.101	0.101	0.000	0.000	0.000	0.000
86	757	VAL	0	0.024	0.012	11.672	-0.179	-0.179	0.000	0.000	0.000	0.000
87	758	ASN	0	-0.009	0.005	14.402	-0.131	-0.131	0.000	0.000	0.000	0.000
88	759	SER	0	0.006	-0.009	11.840	-0.051	-0.051	0.000	0.000	0.000	0.000
89	760	ARG	1	0.925	0.970	12.912	-0.586	-0.586	0.000	0.000	0.000	0.000
90	761	MET	0	-0.046	-0.024	11.539	-0.209	-0.209	0.000	0.000	0.000	0.000
91	762	LEU	0	-0.002	0.008	5.541	0.091	0.091	0.000	0.000	0.000	0.000
92	763	TYR	0	0.051	0.006	7.254	-0.405	-0.405	0.000	0.000	0.000	0.000
93	764	PHE	0	0.009	-0.011	2.160	-3.566	-0.919	5.459	-1.946	-6.160	0.008
94	765	ALA	0	0.053	0.031	3.833	2.192	2.740	0.010	-0.085	-0.473	0.000
95	766	PRO	0	0.008	0.008	6.643	-0.405	-0.405	0.000	0.000	0.000	0.000
96	767	ASP	-1	-0.760	-0.860	9.740	-0.201	-0.201	0.000	0.000	0.000	0.000
97	768	LEU	0	-0.029	-0.025	5.201	-0.520	-0.520	0.000	0.000	0.000	0.000
98	769	VAL	0	0.024	0.016	7.504	0.831	0.831	0.000	0.000	0.000	0.000
99	770	PHE	0	0.005	-0.018	6.611	-0.446	-0.446	0.000	0.000	0.000	0.000
100	771	ASN	0	0.096	0.034	9.862	0.131	0.131	0.000	0.000	0.000	0.000
101	772	GLU	-1	-0.792	-0.921	12.105	0.371	0.371	0.000	0.000	0.000	0.000
102	773	TYR	0	0.001	0.005	13.868	-0.069	-0.069	0.000	0.000	0.000	0.000
103	774	ARG	1	0.887	0.936	10.180	0.028	0.028	0.000	0.000	0.000	0.000
104	775	MET	0	-0.024	0.004	8.988	-0.206	-0.206	0.000	0.000	0.000	0.000
105	776	HIS	1	0.924	0.973	9.659	-0.062	-0.062	0.000	0.000	0.000	0.000
106	777	LYS	1	0.890	0.947	11.360	0.286	0.286	0.000	0.000	0.000	0.000
107	778	SER	0	0.013	0.006	6.006	-0.027	-0.027	0.000	0.000	0.000	0.000
108	779	ARG	1	0.875	0.934	6.377	0.221	0.221	0.000	0.000	0.000	0.000
109	780	MET	0	0.048	0.043	2.914	-1.211	-0.172	1.877	-0.540	-2.375	-0.001
110	781	TYR	0	0.004	0.005	6.912	0.094	0.094	0.000	0.000	0.000	0.000
111	782	SER	0	0.038	0.018	9.887	0.062	0.062	0.000	0.000	0.000	0.000
112	783	GLN	0	0.088	0.031	5.754	-0.073	-0.073	0.000	0.000	0.000	0.000
113	784	CYS	0	-0.048	-0.033	6.524	0.098	0.098	0.000	0.000	0.000	0.000
114	785	VAL	0	0.025	0.021	7.619	0.178	0.178	0.000	0.000	0.000	0.000
115	786	ARG	1	0.859	0.933	9.242	-0.446	-0.446	0.000	0.000	0.000	0.000
116	787	MET	0	0.019	0.024	3.366	-0.934	0.082	0.265	-0.228	-1.053	0.001
117	788	ARG	1	0.942	0.975	7.438	-0.504	-0.504	0.000	0.000	0.000	0.000
118	789	HIS	1	0.842	0.923	10.132	-0.632	-0.632	0.000	0.000	0.000	0.000
119	790	LEU	0	0.024	0.018	8.083	-0.061	-0.061	0.000	0.000	0.000	0.000
120	791	SER	0	0.035	-0.005	9.174	0.082	0.082	0.000	0.000	0.000	0.000
121	792	GLN	0	-0.021	-0.013	10.948	-0.122	-0.122	0.000	0.000	0.000	0.000
122	793	GLU	-1	-0.775	-0.877	14.049	0.465	0.465	0.000	0.000	0.000	0.000
123	794	PHE	0	-0.035	-0.004	9.923	-0.091	-0.091	0.000	0.000	0.000	0.000
124	795	GLY	0	0.014	0.013	15.373	-0.063	-0.063	0.000	0.000	0.000	0.000
125	796	TRP	0	-0.076	-0.046	16.942	-0.058	-0.058	0.000	0.000	0.000	0.000
126	797	LEU	0	-0.007	0.000	17.678	-0.062	-0.062	0.000	0.000	0.000	0.000
127	798	GLN	0	0.006	0.021	19.988	-0.060	-0.060	0.000	0.000	0.000	0.000
128	799	ILE	0	-0.047	-0.004	16.110	-0.046	-0.046	0.000	0.000	0.000	0.000
129	800	THR	0	0.034	-0.003	18.370	0.061	0.061	0.000	0.000	0.000	0.000
130	801	PRO	0	0.053	0.007	16.583	0.038	0.038	0.000	0.000	0.000	0.000
131	802	GLN	0	0.041	0.020	17.063	0.034	0.034	0.000	0.000	0.000	0.000
132	803	GLU	-1	-0.683	-0.835	19.014	0.426	0.426	0.000	0.000	0.000	0.000
133	804	PHE	0	-0.003	0.003	9.893	-0.001	-0.001	0.000	0.000	0.000	0.000
134	805	LEU	0	0.019	0.022	14.044	0.002	0.002	0.000	0.000	0.000	0.000
135	806	CYS	0	-0.006	0.132	15.730	-0.082	-0.082	0.000	0.000	0.000	0.000
136	807	MET	0	-0.009	0.006	14.563	-0.056	-0.056	0.000	0.000	0.000	0.000
137	808	LYS	1	0.790	0.879	9.430	-0.902	-0.902	0.000	0.000	0.000	0.000
138	809	ALA	0	0.006	-0.006	12.603	-0.110	-0.110	0.000	0.000	0.000	0.000
139	810	LEU	0	0.018	-0.006	15.234	-0.081	-0.081	0.000	0.000	0.000	0.000
140	811	LEU	0	-0.046	0.003	9.559	-0.047	-0.047	0.000	0.000	0.000	0.000
141	812	LEU	0	-0.013	0.014	12.256	-0.105	-0.105	0.000	0.000	0.000	0.000
142	813	PHE	0	-0.006	0.002	13.292	-0.076	-0.076	0.000	0.000	0.000	0.000
143	814	SER	0	0.005	-0.008	14.063	0.030	0.030	0.000	0.000	0.000	0.000
144	815	ILE	0	-0.063	-0.032	11.974	0.020	0.020	0.000	0.000	0.000	0.000
145	816	ILE	0	0.037	0.033	15.392	-0.052	-0.052	0.000	0.000	0.000	0.000
146	817	PRO	0	0.005	-0.012	18.134	0.022	0.022	0.000	0.000	0.000	0.000
147	818	VAL	0	-0.018	-0.015	20.002	0.013	0.013	0.000	0.000	0.000	0.000
148	819	ASP	-1	-0.906	-0.948	22.621	-0.041	-0.041	0.000	0.000	0.000	0.000
149	820	GLY	0	-0.049	-0.006	23.562	0.001	0.001	0.000	0.000	0.000	0.000
150	821	LEU	0	-0.067	-0.044	19.421	-0.021	-0.021	0.000	0.000	0.000	0.000
151	822	LYS	1	0.945	0.980	23.522	0.169	0.169	0.000	0.000	0.000	0.000
152	823	ASN	0	-0.114	-0.065	25.390	0.020	0.020	0.000	0.000	0.000	0.000
153	824	GLN	0	0.095	0.063	23.104	-0.019	-0.019	0.000	0.000	0.000	0.000
154	825	LYS	1	1.013	0.996	26.086	0.013	0.013	0.000	0.000	0.000	0.000
155	826	PHE	0	0.026	0.014	26.207	0.009	0.009	0.000	0.000	0.000	0.000
156	827	PHE	0	0.015	0.006	18.267	0.004	0.004	0.000	0.000	0.000	0.000
157	828	ASP	-1	-0.801	-0.865	23.155	0.018	0.018	0.000	0.000	0.000	0.000
158	829	GLU	-1	-0.930	-0.961	25.373	0.053	0.053	0.000	0.000	0.000	0.000
159	830	LEU	0	-0.015	0.004	21.094	0.014	0.014	0.000	0.000	0.000	0.000
160	831	ARG	1	0.880	0.930	18.329	-0.076	-0.076	0.000	0.000	0.000	0.000
161	832	MET	0	-0.020	0.002	22.132	0.032	0.032	0.000	0.000	0.000	0.000
162	833	ASN	0	-0.038	-0.027	25.250	0.012	0.012	0.000	0.000	0.000	0.000
163	834	TYR	0	0.081	0.026	18.809	0.016	0.016	0.000	0.000	0.000	0.000
164	835	ILE	0	0.002	0.015	21.539	0.041	0.041	0.000	0.000	0.000	0.000
165	836	LYS	1	0.952	0.984	22.964	-0.092	-0.092	0.000	0.000	0.000	0.000
166	837	GLU	-1	-0.797	-0.854	22.864	0.187	0.187	0.000	0.000	0.000	0.000
167	838	LEU	0	0.000	-0.026	18.977	0.025	0.025	0.000	0.000	0.000	0.000
168	839	ASP	-1	-0.929	-0.980	22.408	0.215	0.215	0.000	0.000	0.000	0.000
169	840	ARG	1	0.914	0.976	25.720	-0.165	-0.165	0.000	0.000	0.000	0.000
170	841	ILE	0	-0.044	-0.030	21.228	0.002	0.002	0.000	0.000	0.000	0.000
171	842	ILE	0	-0.009	0.009	22.604	0.022	0.022	0.000	0.000	0.000	0.000
172	843	ALA	0	0.058	0.032	25.619	0.000	0.000	0.000	0.000	0.000	0.000
173	844	CYS	0	-0.052	-0.011	27.637	-0.011	-0.011	0.000	0.000	0.000	0.000
174	845	LYS	1	0.917	0.952	27.015	-0.269	-0.269	0.000	0.000	0.000	0.000
175	846	ARG	1	0.800	0.909	24.267	-0.339	-0.339	0.000	0.000	0.000	0.000
176	847	LYS	1	0.995	1.006	30.973	-0.171	-0.171	0.000	0.000	0.000	0.000
177	848	ASN	0	0.042	-0.010	31.925	0.000	0.000	0.000	0.000	0.000	0.000
178	849	PRO	0	0.097	0.068	32.098	0.007	0.007	0.000	0.000	0.000	0.000
179	850	THR	0	0.036	-0.001	32.876	0.011	0.011	0.000	0.000	0.000	0.000
180	851	SER	0	-0.023	-0.015	32.424	0.009	0.009	0.000	0.000	0.000	0.000
181	852	CYS	0	-0.011	0.024	29.174	0.000	0.000	0.000	0.000	0.000	0.000
182	853	SER	0	0.034	0.034	28.210	0.014	0.014	0.000	0.000	0.000	0.000
183	854	ARG	1	0.947	0.953	27.888	-0.203	-0.203	0.000	0.000	0.000	0.000
184	855	ARG	1	0.760	0.863	21.726	-0.429	-0.429	0.000	0.000	0.000	0.000
185	856	PHE	0	0.068	0.042	23.283	0.029	0.029	0.000	0.000	0.000	0.000
186	857	TYR	0	-0.017	0.021	23.077	-0.001	-0.001	0.000	0.000	0.000	0.000
187	858	GLN	0	0.019	-0.008	21.628	0.008	0.008	0.000	0.000	0.000	0.000
188	859	LEU	0	0.011	0.009	18.778	0.027	0.027	0.000	0.000	0.000	0.000
189	860	THR	0	0.023	0.003	17.854	0.019	0.019	0.000	0.000	0.000	0.000
190	861	LYS	1	0.882	0.967	18.606	-0.267	-0.267	0.000	0.000	0.000	0.000
191	862	LEU	0	0.044	0.050	13.987	-0.003	-0.003	0.000	0.000	0.000	0.000
192	863	LEU	0	-0.017	0.013	13.479	0.039	0.039	0.000	0.000	0.000	0.000
193	864	ASP	-1	-0.691	-0.827	13.907	0.222	0.222	0.000	0.000	0.000	0.000
194	865	SER	0	-0.082	-0.054	13.969	0.002	0.002	0.000	0.000	0.000	0.000
195	866	VAL	0	0.047	0.040	8.353	0.046	0.046	0.000	0.000	0.000	0.000
196	867	GLN	0	0.040	0.054	9.365	-0.100	-0.100	0.000	0.000	0.000	0.000
197	868	PRO	0	0.013	0.008	11.020	-0.028	-0.028	0.000	0.000	0.000	0.000
198	869	ILE	0	-0.005	0.005	6.335	0.034	0.034	0.000	0.000	0.000	0.000
199	870	ALA	0	0.027	0.007	6.302	0.031	0.031	0.000	0.000	0.000	0.000
200	871	ARG	1	0.928	0.977	6.967	-0.268	-0.268	0.000	0.000	0.000	0.000
201	872	GLU	-1	-0.891	-0.953	7.910	0.640	0.640	0.000	0.000	0.000	0.000
202	873	LEU	0	-0.014	-0.012	2.457	-1.947	-0.149	1.985	-0.499	-3.284	0.002
203	874	HIS	0	-0.009	-0.005	3.807	-0.069	0.583	0.010	-0.223	-0.439	-0.001
204	875	GLN	0	0.033	0.001	5.944	0.333	0.333	0.000	0.000	0.000	0.000
205	876	PHE	0	-0.014	0.004	2.351	-1.236	-0.483	1.470	-0.354	-1.869	0.001
206	877	THR	0	0.005	-0.035	1.713	-11.296	-18.206	20.170	-6.164	-7.095	0.024
207	878	PHE	0	0.029	0.025	3.197	-1.157	-1.106	0.072	0.339	-0.461	0.000
208	879	ASP	-1	-0.830	-0.900	6.990	0.456	0.456	0.000	0.000	0.000	0.000
209	880	LEU	0	-0.105	-0.052	3.139	-2.305	-0.952	0.115	-0.565	-0.904	0.005
210	881	LEU	0	0.032	0.014	6.214	-0.743	-0.743	0.000	0.000	0.000	0.000
211	882	ILE	0	-0.005	0.014	7.273	-0.469	-0.469	0.000	0.000	0.000	0.000
212	883	LYS	1	0.893	0.944	9.465	-0.605	-0.605	0.000	0.000	0.000	0.000
213	884	SER	0	-0.007	0.010	7.769	-0.126	-0.126	0.000	0.000	0.000	0.000
214	885	HIS	1	0.953	0.959	9.416	0.212	0.212	0.000	0.000	0.000	0.000
215	886	MET	0	-0.036	-0.012	12.857	0.000	0.000	0.000	0.000	0.000	0.000
216	887	VAL	0	-0.063	-0.027	9.290	0.033	0.033	0.000	0.000	0.000	0.000
217	888	SER	0	0.001	-0.013	11.471	-0.066	-0.066	0.000	0.000	0.000	0.000
218	889	VAL	0	-0.071	-0.028	5.071	-0.120	-0.120	0.000	0.000	0.000	0.000
219	890	ASP	-1	-0.920	-0.959	7.899	-1.888	-1.888	0.000	0.000	0.000	0.000
220	891	PHE	0	-0.010	-0.023	3.104	-3.623	-2.368	0.098	-0.436	-0.916	0.000
221	892	PRO	0	0.040	0.029	5.893	0.472	0.472	0.000	0.000	0.000	0.000
222	893	GLU	-1	-0.914	-0.956	8.935	-1.123	-1.123	0.000	0.000	0.000	0.000
223	894	MET	0	-0.008	-0.008	9.734	0.251	0.251	0.000	0.000	0.000	0.000
224	895	MET	0	-0.047	-0.016	2.467	-1.243	-0.365	1.750	-0.310	-2.318	-0.001
225	896	ALA	0	0.006	0.014	6.779	0.580	0.580	0.000	0.000	0.000	0.000
226	897	GLU	-1	-0.915	-0.934	8.713	-0.476	-0.476	0.000	0.000	0.000	0.000
227	898	ILE	0	0.022	0.001	7.623	0.315	0.315	0.000	0.000	0.000	0.000
228	899	ILE	0	-0.026	-0.023	3.101	-0.215	0.273	0.036	-0.087	-0.438	0.000
229	900	SER	0	-0.015	-0.020	7.358	0.348	0.348	0.000	0.000	0.000	0.000
230	901	VAL	0	-0.009	0.001	10.881	0.102	0.102	0.000	0.000	0.000	0.000
231	902	GLN	0	-0.001	-0.019	10.724	0.181	0.181	0.000	0.000	0.000	0.000
232	903	VAL	0	-0.014	0.002	6.570	0.069	0.069	0.000	0.000	0.000	0.000
233	904	PRO	0	0.052	0.026	9.926	0.107	0.107	0.000	0.000	0.000	0.000
234	905	LYS	1	0.879	0.966	12.579	0.312	0.312	0.000	0.000	0.000	0.000
235	906	ILE	0	0.001	0.014	10.073	0.022	0.022	0.000	0.000	0.000	0.000
236	907	LEU	0	-0.067	-0.024	8.947	0.020	0.020	0.000	0.000	0.000	0.000
237	908	SER	0	-0.044	-0.027	13.125	0.006	0.006	0.000	0.000	0.000	0.000
238	909	GLY	0	-0.028	-0.009	16.139	-0.005	-0.005	0.000	0.000	0.000	0.000
239	910	LYS	1	0.971	1.003	17.751	0.082	0.082	0.000	0.000	0.000	0.000
240	911	VAL	0	-0.019	0.000	14.878	-0.008	-0.008	0.000	0.000	0.000	0.000
241	912	LYS	1	0.932	0.966	15.858	-0.035	-0.035	0.000	0.000	0.000	0.000
242	913	PRO	0	-0.009	-0.007	14.120	-0.021	-0.021	0.000	0.000	0.000	0.000
243	914	ILE	0	-0.009	0.018	16.209	0.015	0.015	0.000	0.000	0.000	0.000
244	915	TYR	0	-0.035	-0.004	15.770	0.036	0.036	0.000	0.000	0.000	0.000
245	916	PHE	0	-0.005	-0.004	18.558	-0.017	-0.017	0.000	0.000	0.000	0.000
246	917	HIS	1	0.840	0.929	21.231	-0.249	-0.249	0.000	0.000	0.000	0.000
247	918	WAT	0	-0.023	-0.020	14.406	0.022	0.022	0.000	0.000	0.000	0.000
248	919	WAT	0	-0.027	-0.051	14.547	-0.035	-0.035	0.000	0.000	0.000	0.000
249	920	WAT	0	-0.021	-0.016	15.231	0.025	0.025	0.000	0.000	0.000	0.000
250	921	WAT	0	-0.005	-0.030	7.247	0.009	0.009	0.000	0.000	0.000	0.000
251	922	WAT	0	-0.048	-0.061	24.091	-0.002	-0.002	0.000	0.000	0.000	0.000
252	923	WAT	0	-0.006	-0.018	8.325	-0.072	-0.072	0.000	0.000	0.000	0.000
253	924	WAT	0	0.002	-0.007	17.611	-0.001	-0.001	0.000	0.000	0.000	0.000
254	925	WAT	0	-0.024	-0.017	23.321	-0.007	-0.007	0.000	0.000	0.000	0.000
255	926	WAT	0	0.018	0.019	3.280	1.490	2.313	0.214	-0.506	-0.531	0.000
256	927	WAT	0	0.000	-0.017	4.218	-0.007	0.045	0.000	-0.012	-0.039	0.000
257	928	WAT	0	-0.024	-0.016	25.514	0.004	0.004	0.000	0.000	0.000	0.000
258	929	WAT	0	0.019	0.003	29.293	0.000	0.000	0.000	0.000	0.000	0.000
259	930	WAT	0	-0.025	-0.030	27.105	-0.006	-0.006	0.000	0.000	0.000	0.000
260	931	WAT	0	0.041	0.030	9.798	0.135	0.135	0.000	0.000	0.000	0.000
261	932	WAT	0	0.034	0.027	25.520	0.000	0.000	0.000	0.000	0.000	0.000
262	933	WAT	0	-0.006	-0.012	14.221	-0.035	-0.035	0.000	0.000	0.000	0.000
263	934	WAT	0	0.006	0.009	19.770	-0.014	-0.014	0.000	0.000	0.000	0.000
264	935	WAT	0	0.000	-0.002	12.246	0.035	0.035	0.000	0.000	0.000	0.000
265	936	WAT	0	0.040	-0.002	10.932	0.035	0.035	0.000	0.000	0.000	0.000
266	937	WAT	0	0.010	-0.003	15.702	0.009	0.009	0.000	0.000	0.000	0.000
267	938	WAT	0	0.041	0.023	26.975	-0.004	-0.004	0.000	0.000	0.000	0.000
268	939	WAT	0	-0.038	-0.037	21.323	-0.012	-0.012	0.000	0.000	0.000	0.000
269	940	WAT	0	-0.012	-0.011	26.043	-0.005	-0.005	0.000	0.000	0.000	0.000
270	941	WAT	0	0.032	0.031	7.631	0.492	0.492	0.000	0.000	0.000	0.000
271	942	WAT	0	0.031	0.023	25.258	0.000	0.000	0.000	0.000	0.000	0.000
272	943	WAT	0	0.019	0.010	20.080	0.019	0.019	0.000	0.000	0.000	0.000
273	944	WAT	0	0.001	-0.011	7.342	-0.118	-0.118	0.000	0.000	0.000	0.000
274	945	WAT	0	0.002	-0.005	13.978	-0.040	-0.040	0.000	0.000	0.000	0.000
275	946	WAT	0	-0.009	-0.027	14.462	-0.002	-0.002	0.000	0.000	0.000	0.000
276	947	WAT	0	-0.010	-0.008	11.320	-0.014	-0.014	0.000	0.000	0.000	0.000
277	948	WAT	0	-0.009	-0.003	6.831	-0.033	-0.033	0.000	0.000	0.000	0.000
278	949	WAT	0	0.030	0.032	14.802	0.004	0.004	0.000	0.000	0.000	0.000
279	950	WAT	0	0.037	0.018	25.363	-0.006	-0.006	0.000	0.000	0.000	0.000
280	951	WAT	0	-0.061	-0.055	11.653	-0.050	-0.050	0.000	0.000	0.000	0.000
281	952	WAT	0	0.019	0.015	21.539	0.003	0.003	0.000	0.000	0.000	0.000
282	953	WAT	0	0.021	0.005	6.557	-0.265	-0.265	0.000	0.000	0.000	0.000
283	954	WAT	0	-0.057	-0.058	17.705	0.003	0.003	0.000	0.000	0.000	0.000
284	955	WAT	0	0.025	0.015	30.029	0.002	0.002	0.000	0.000	0.000	0.000
285	956	WAT	0	-0.006	-0.022	27.981	-0.004	-0.004	0.000	0.000	0.000	0.000
286	957	WAT	0	0.003	-0.001	12.808	-0.011	-0.011	0.000	0.000	0.000	0.000
287	958	WAT	0	0.016	-0.012	27.200	0.004	0.004	0.000	0.000	0.000	0.000
288	959	WAT	0	0.039	0.037	23.302	0.014	0.014	0.000	0.000	0.000	0.000
289	960	WAT	0	-0.020	-0.036	19.746	0.010	0.010	0.000	0.000	0.000	0.000
290	961	WAT	0	-0.090	-0.151	19.633	0.009	0.009	0.000	0.000	0.000	0.000
291	962	WAT	0	0.021	0.014	14.632	0.036	0.036	0.000	0.000	0.000	0.000
292	963	WAT	0	-0.024	-0.030	10.249	-0.044	-0.044	0.000	0.000	0.000	0.000
293	964	WAT	0	-0.012	-0.023	16.547	0.005	0.005	0.000	0.000	0.000	0.000
294	965	WAT	0	0.042	0.030	15.764	0.007	0.007	0.000	0.000	0.000	0.000
295	966	WAT	0	-0.021	-0.020	9.573	0.038	0.038	0.000	0.000	0.000	0.000
296	967	WAT	0	0.006	-0.001	21.985	-0.013	-0.013	0.000	0.000	0.000	0.000
297	968	WAT	0	-0.096	-0.104	24.740	0.000	0.000	0.000	0.000	0.000	0.000
298	969	WAT	0	0.003	-0.001	27.258	0.000	0.000	0.000	0.000	0.000	0.000
299	970	WAT	0	-0.021	-0.031	9.802	0.189	0.189	0.000	0.000	0.000	0.000
300	971	WAT	0	-0.056	-0.075	23.469	0.002	0.002	0.000	0.000	0.000	0.000
301	972	WAT	0	-0.030	-0.034	22.959	-0.012	-0.012	0.000	0.000	0.000	0.000
302	973	WAT	0	0.033	0.015	18.003	-0.021	-0.021	0.000	0.000	0.000	0.000
303	974	WAT	0	0.019	0.015	8.848	-0.061	-0.061	0.000	0.000	0.000	0.000
304	975	WAT	0	-0.041	-0.034	16.501	0.004	0.004	0.000	0.000	0.000	0.000
305	976	WAT	0	-0.011	-0.008	12.890	0.014	0.014	0.000	0.000	0.000	0.000
306	977	WAT	0	0.044	0.026	16.369	0.015	0.015	0.000	0.000	0.000	0.000
307	978	WAT	0	-0.027	-0.014	20.968	-0.016	-0.016	0.000	0.000	0.000	0.000
308	979	WAT	0	0.003	0.003	20.599	-0.009	-0.009	0.000	0.000	0.000	0.000
309	980	WAT	0	0.020	0.012	23.875	0.005	0.005	0.000	0.000	0.000	0.000
310	981	WAT	0	0.033	0.021	24.855	-0.006	-0.006	0.000	0.000	0.000	0.000
311	982	WAT	0	-0.017	-0.033	12.358	-0.010	-0.010	0.000	0.000	0.000	0.000
312	983	WAT	0	-0.024	-0.022	24.604	-0.005	-0.005	0.000	0.000	0.000	0.000
313	984	WAT	0	-0.075	-0.052	18.503	-0.013	-0.013	0.000	0.000	0.000	0.000
314	985	WAT	0	-0.032	-0.022	17.378	0.025	0.025	0.000	0.000	0.000	0.000
315	986	WAT	0	0.002	0.003	11.431	-0.027	-0.027	0.000	0.000	0.000	0.000
316	987	WAT	0	-0.040	-0.021	10.703	0.125	0.125	0.000	0.000	0.000	0.000
317	988	WAT	0	-0.007	-0.009	22.002	-0.009	-0.009	0.000	0.000	0.000	0.000
318	989	WAT	0	-0.028	-0.031	11.437	0.075	0.075	0.000	0.000	0.000	0.000
319	990	WAT	0	-0.017	-0.008	27.166	0.001	0.001	0.000	0.000	0.000	0.000
320	991	WAT	0	0.053	0.031	14.176	-0.006	-0.006	0.000	0.000	0.000	0.000
321	992	WAT	0	0.038	0.019	12.189	-0.131	-0.131	0.000	0.000	0.000	0.000
322	993	WAT	0	0.021	0.027	29.601	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #323(:994:DHT)