FMO DATABASE

FMODB ID: X1N5Z

Calculation Name: 4OEA-A-Xray16

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: 5-alpha-dihydrotestosterone

ligand 3-letter code: DHT

PDB ID: 4OEA

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	-3870968.017683
FMO2-HF: Nuclear repulsion	3761796.0242
FMO2-HF: Total energy	-109171.993483
FMO2-MP2: Total energy	-109481.086462

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.
-94.456	-70.707	76.742	-29.261	-71.230	0.030

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.
-94.456	-70.707	76.742	-29.261	-71.23	-0.03

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 : -0.030 / q_NPA : -0.033

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	0.001	27.183	0.001	0.001	0.000	0.000	0.000	0.000
2	673	PHE	0	0.004	0.000	20.772	0.004	0.004	0.000	0.000	0.000	0.000
3	674	LEU	0	0.037	0.002	21.428	0.009	0.009	0.000	0.000	0.000	0.000
4	675	ASN	0	0.055	0.042	21.835	0.042	0.042	0.000	0.000	0.000	0.000
5	676	VAL	0	0.013	0.033	20.485	0.009	0.009	0.000	0.000	0.000	0.000
6	677	LEU	0	-0.008	-0.002	17.321	0.008	0.008	0.000	0.000	0.000	0.000
7	678	GLU	-1	-0.896	-0.949	17.336	0.442	0.442	0.000	0.000	0.000	0.000
8	679	ALA	0	-0.009	0.012	18.402	0.032	0.032	0.000	0.000	0.000	0.000
9	680	ILE	0	-0.055	-0.030	16.147	-0.012	-0.012	0.000	0.000	0.000	0.000
10	681	GLU	-1	-0.811	-0.880	11.397	1.024	1.024	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	0.179	0.179	0.000	0.000	0.000	0.000
13	684	VAL	0	-0.018	-0.011	9.914	0.233	0.233	0.000	0.000	0.000	0.000
14	685	VAL	0	-0.055	-0.022	6.106	-0.479	-0.479	0.000	0.000	0.000	0.000
15	686	CYS	0	0.008	0.005	7.062	0.757	0.757	0.000	0.000	0.000	0.000
16	687	ALA	0	-0.014	-0.015	6.277	-0.391	-0.391	0.000	0.000	0.000	0.000
17	688	GLY	0	-0.020	-0.007	7.746	-0.478	-0.478	0.000	0.000	0.000	0.000
18	689	HIS	1	0.800	0.896	9.481	0.997	0.997	0.000	0.000	0.000	0.000
19	690	ASP	-1	-0.793	-0.901	11.398	-0.281	-0.281	0.000	0.000	0.000	0.000
20	691	ASN	0	-0.075	-0.074	12.749	0.006	0.006	0.000	0.000	0.000	0.000
21	692	ASN	0	-0.021	0.010	15.620	0.111	0.111	0.000	0.000	0.000	0.000
22	693	GLN	0	-0.009	0.013	13.487	-0.082	-0.082	0.000	0.000	0.000	0.000
23	694	PRO	0	0.032	0.007	16.812	0.013	0.013	0.000	0.000	0.000	0.000
24	695	ASP	-1	-0.817	-0.898	13.344	-0.451	-0.451	0.000	0.000	0.000	0.000
25	696	SER	0	-0.044	-0.038	12.965	0.015	0.015	0.000	0.000	0.000	0.000
26	697	PHE	0	0.001	-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	-0.323	-0.323	0.000	0.000	0.000	0.000
28	699	ALA	0	0.035	0.034	8.729	-0.460	-0.460	0.000	0.000	0.000	0.000
29	700	LEU	0	-0.035	-0.008	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	-1.231	1.309	-0.404	-1.969	0.000
31	702	SER	0	0.068	0.053	4.201	-3.462	-3.144	0.001	-0.052	-0.267	0.000
32	703	SER	0	0.032	0.039	6.399	-0.112	-0.112	0.000	0.000	0.000	0.000
33	704	LEU	0	-0.019	0.000	2.088	-3.464	-0.670	3.787	-1.192	-5.389	0.004
34	705	ASN	0	-0.002	0.009	1.645	-27.748	-30.763	20.859	-9.416	-8.427	-0.087
35	706	GLU	-1	-0.759	-0.865	3.319	-1.450	-1.727	0.029	0.627	-0.379	-0.001
36	707	LEU	0	-0.073	-0.025	2.388	-1.648	0.432	1.157	-0.560	-2.677	0.001
37	708	GLY	0	-0.008	-0.013	2.607	-1.891	0.110	0.725	-1.073	-1.652	-0.001
38	709	GLU	-1	-0.752	-0.887	3.131	-0.641	-0.882	0.122	0.577	-0.458	-0.001
39	710	ARG	1	0.815	0.886	6.586	2.474	2.474	0.000	0.000	0.000	0.000
40	711	GLN	0	-0.034	-0.055	2.658	1.476	3.328	2.100	-1.235	-2.717	-0.004
41	712	LEU	0	0.026	0.017	5.701	0.797	0.797	0.000	0.000	0.000	0.000
42	713	VAL	0	0.039	0.027	7.543	0.549	0.549	0.000	0.000	0.000	0.000
43	714	HIS	1	0.855	0.918	8.500	0.532	0.532	0.000	0.000	0.000	0.000
44	715	VAL	0	0.030	0.025	6.404	0.258	0.258	0.000	0.000	0.000	0.000
45	716	VAL	0	0.029	0.020	9.515	0.179	0.179	0.000	0.000	0.000	0.000
46	717	LYS	1	0.923	0.955	12.643	0.481	0.481	0.000	0.000	0.000	0.000
47	718	TRP	0	-0.021	-0.012	11.636	0.046	0.046	0.000	0.000	0.000	0.000
48	719	ALA	0	0.013	0.005	13.201	0.048	0.048	0.000	0.000	0.000	0.000
49	720	LYS	1	0.822	0.911	14.799	0.356	0.356	0.000	0.000	0.000	0.000
50	721	ALA	0	0.009	0.023	17.303	0.011	0.011	0.000	0.000	0.000	0.000
51	722	LEU	0	0.016	0.027	15.436	0.051	0.051	0.000	0.000	0.000	0.000
52	723	PRO	0	-0.050	-0.029	19.096	-0.030	-0.030	0.000	0.000	0.000	0.000
53	724	GLY	0	0.085	0.031	22.206	0.002	0.002	0.000	0.000	0.000	0.000
54	725	PHE	0	0.029	0.012	16.803	-0.029	-0.029	0.000	0.000	0.000	0.000
55	726	ARG	1	0.850	0.915	21.219	0.120	0.120	0.000	0.000	0.000	0.000
56	727	ASN	0	-0.009	0.003	23.997	0.007	0.007	0.000	0.000	0.000	0.000
57	728	LEU	0	0.016	0.034	19.751	0.000	0.000	0.000	0.000	0.000	0.000
58	729	HIS	1	0.901	0.953	23.865	0.149	0.149	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	20.823	-0.276	-0.276	0.000	0.000	0.000	0.000
61	732	ASP	-1	-0.723	-0.851	19.625	-0.182	-0.182	0.000	0.000	0.000	0.000
62	733	GLN	0	-0.074	-0.031	18.519	-0.045	-0.045	0.000	0.000	0.000	0.000
63	734	MET	0	0.039	0.014	13.971	-0.011	-0.011	0.000	0.000	0.000	0.000
64	735	ALA	0	0.029	0.023	14.641	-0.079	-0.079	0.000	0.000	0.000	0.000
65	736	VAL	0	-0.010	-0.004	14.537	-0.032	-0.032	0.000	0.000	0.000	0.000
66	737	ILE	0	-0.021	0.002	10.834	-0.013	-0.013	0.000	0.000	0.000	0.000
67	738	GLN	0	0.006	-0.014	10.182	-0.079	-0.079	0.000	0.000	0.000	0.000
68	739	TYR	0	-0.006	0.005	10.353	-0.021	-0.021	0.000	0.000	0.000	0.000
69	740	SER	0	-0.022	-0.013	10.026	0.015	0.015	0.000	0.000	0.000	0.000
70	741	TRP	0	0.084	0.061	2.578	-2.127	-0.187	0.672	-0.342	-2.270	0.001
71	742	MET	0	-0.002	0.026	2.322	-3.912	-2.056	3.119	-0.705	-4.270	0.000
72	743	GLY	0	0.021	-0.006	4.510	-0.235	-0.045	0.000	-0.014	-0.175	0.000
73	744	LEU	0	-0.022	-0.011	6.899	0.401	0.401	0.000	0.000	0.000	0.000
74	745	MET	0	-0.060	-0.008	2.189	-2.142	-1.793	6.232	-1.266	-5.314	-0.001
75	746	VAL	0	0.032	0.017	2.825	1.024	3.422	0.679	-0.702	-2.375	-0.003
76	747	PHE	0	0.008	0.006	3.717	0.916	1.101	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	-0.044	0.008	2.662	-4.523	-1.652	1.262	-1.260	-2.873	0.014
79	750	GLY	0	0.038	0.010	4.663	-1.295	-1.267	0.000	-0.018	-0.010	0.000
80	751	TRP	0	0.059	0.024	7.471	-0.436	-0.436	0.000	0.000	0.000	0.000
81	752	ARG	1	0.834	0.907	2.451	-14.391	-13.485	1.123	-0.633	-1.396	0.010
82	753	SER	0	-0.002	-0.006	7.056	-0.544	-0.544	0.000	0.000	0.000	0.000
83	754	PHE	0	-0.036	0.006	9.608	-0.450	-0.450	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	-0.069	-0.018	10.606	0.099	0.099	0.000	0.000	0.000	0.000
86	757	VAL	0	0.023	0.011	11.674	-0.179	-0.179	0.000	0.000	0.000	0.000
87	758	ASN	0	-0.010	0.004	14.405	-0.130	-0.130	0.000	0.000	0.000	0.000
88	759	SER	0	0.007	-0.008	11.840	-0.050	-0.050	0.000	0.000	0.000	0.000
89	760	ARG	1	0.925	0.970	12.913	-0.583	-0.583	0.000	0.000	0.000	0.000
90	761	MET	0	-0.045	-0.023	11.540	-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	7.257	-0.405	-0.405	0.000	0.000	0.000	0.000
93	764	PHE	0	0.009	-0.011	2.161	-3.556	-0.919	5.460	-1.939	-6.158	0.008
94	765	ALA	0	0.053	0.031	3.835	2.182	2.726	0.010	-0.085	-0.470	0.000
95	766	PRO	0	0.009	0.008	6.645	-0.404	-0.404	0.000	0.000	0.000	0.000
96	767	ASP	-1	-0.760	-0.860	9.740	-0.207	-0.207	0.000	0.000	0.000	0.000
97	768	LEU	0	-0.028	-0.025	5.201	-0.518	-0.518	0.000	0.000	0.000	0.000
98	769	VAL	0	0.023	0.016	7.506	0.827	0.827	0.000	0.000	0.000	0.000
99	770	PHE	0	0.004	-0.019	6.610	-0.444	-0.444	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	0.370	0.370	0.000	0.000	0.000	0.000
102	773	TYR	0	0.000	0.005	13.868	-0.069	-0.069	0.000	0.000	0.000	0.000
103	774	ARG	1	0.888	0.936	10.179	0.033	0.033	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	0.923	0.973	9.660	-0.061	-0.061	0.000	0.000	0.000	0.000
106	777	LYS	1	0.890	0.947	11.358	0.288	0.288	0.000	0.000	0.000	0.000
107	778	SER	0	0.014	0.006	6.005	-0.027	-0.027	0.000	0.000	0.000	0.000
108	779	ARG	1	0.875	0.934	6.375	0.222	0.222	0.000	0.000	0.000	0.000
109	780	MET	0	0.048	0.043	2.914	-1.212	-0.172	1.879	-0.541	-2.378	-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	0.019	9.888	0.062	0.062	0.000	0.000	0.000	0.000
112	783	GLN	0	0.088	0.031	5.754	-0.074	-0.074	0.000	0.000	0.000	0.000
113	784	CYS	0	-0.048	-0.033	6.524	0.096	0.096	0.000	0.000	0.000	0.000
114	785	VAL	0	0.025	0.021	7.618	0.177	0.177	0.000	0.000	0.000	0.000
115	786	ARG	1	0.859	0.933	9.241	-0.447	-0.447	0.000	0.000	0.000	0.000
116	787	MET	0	0.019	0.024	3.365	-0.934	0.082	0.265	-0.228	-1.054	0.001
117	788	ARG	1	0.941	0.975	7.436	-0.503	-0.503	0.000	0.000	0.000	0.000
118	789	HIS	1	0.842	0.923	10.133	-0.631	-0.631	0.000	0.000	0.000	0.000
119	790	LEU	0	0.025	0.018	8.081	-0.061	-0.061	0.000	0.000	0.000	0.000
120	791	SER	0	0.036	-0.005	9.174	0.082	0.082	0.000	0.000	0.000	0.000
121	792	GLN	0	-0.022	-0.013	10.948	-0.122	-0.122	0.000	0.000	0.000	0.000
122	793	GLU	-1	-0.776	-0.877	14.048	0.465	0.465	0.000	0.000	0.000	0.000
123	794	PHE	0	-0.034	-0.004	9.923	-0.088	-0.088	0.000	0.000	0.000	0.000
124	795	GLY	0	0.014	0.014	15.372	-0.063	-0.063	0.000	0.000	0.000	0.000
125	796	TRP	0	-0.079	-0.048	16.942	-0.058	-0.058	0.000	0.000	0.000	0.000
126	797	LEU	0	-0.007	-0.001	17.677	-0.061	-0.061	0.000	0.000	0.000	0.000
127	798	GLN	0	0.000	0.017	19.989	-0.061	-0.061	0.000	0.000	0.000	0.000
128	799	ILE	0	-0.040	0.000	16.110	-0.043	-0.043	0.000	0.000	0.000	0.000
129	800	THR	0	0.035	-0.003	18.371	0.062	0.062	0.000	0.000	0.000	0.000
130	801	PRO	0	0.051	0.006	16.583	0.038	0.038	0.000	0.000	0.000	0.000
131	802	GLN	0	0.024	0.012	17.063	0.032	0.032	0.000	0.000	0.000	0.000
132	803	GLU	-1	-0.764	-0.883	19.015	0.431	0.431	0.000	0.000	0.000	0.000
133	804	PHE	0	-0.005	0.001	9.893	0.001	0.001	0.000	0.000	0.000	0.000
134	805	LEU	0	0.016	0.020	14.044	0.001	0.001	0.000	0.000	0.000	0.000
135	806	CYS	0	-0.006	0.131	15.730	-0.082	-0.082	0.000	0.000	0.000	0.000
136	807	MET	0	-0.007	0.008	14.564	-0.055	-0.055	0.000	0.000	0.000	0.000
137	808	LYS	1	0.789	0.878	9.431	-0.899	-0.899	0.000	0.000	0.000	0.000
138	809	ALA	0	0.005	-0.006	12.603	-0.109	-0.109	0.000	0.000	0.000	0.000
139	810	LEU	0	0.018	-0.005	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	-0.104	-0.104	0.000	0.000	0.000	0.000
142	813	PHE	0	-0.006	0.002	13.291	-0.076	-0.076	0.000	0.000	0.000	0.000
143	814	SER	0	0.006	-0.008	14.061	0.029	0.029	0.000	0.000	0.000	0.000
144	815	ILE	0	-0.064	-0.032	11.975	0.020	0.020	0.000	0.000	0.000	0.000
145	816	ILE	0	0.037	0.033	15.393	-0.052	-0.052	0.000	0.000	0.000	0.000
146	817	PRO	0	0.005	-0.012	18.136	0.022	0.022	0.000	0.000	0.000	0.000
147	818	VAL	0	-0.018	-0.015	20.003	0.013	0.013	0.000	0.000	0.000	0.000
148	819	ASP	-1	-0.907	-0.948	22.625	-0.039	-0.039	0.000	0.000	0.000	0.000
149	820	GLY	0	-0.048	-0.006	23.563	0.001	0.001	0.000	0.000	0.000	0.000
150	821	LEU	0	-0.068	-0.045	19.422	-0.021	-0.021	0.000	0.000	0.000	0.000
151	822	LYS	1	0.945	0.980	23.523	0.167	0.167	0.000	0.000	0.000	0.000
152	823	ASN	0	-0.114	-0.065	25.389	0.019	0.019	0.000	0.000	0.000	0.000
153	824	GLN	0	0.094	0.062	23.106	-0.019	-0.019	0.000	0.000	0.000	0.000
154	825	LYS	1	1.014	0.997	26.085	0.012	0.012	0.000	0.000	0.000	0.000
155	826	PHE	0	0.025	0.014	26.206	0.009	0.009	0.000	0.000	0.000	0.000
156	827	PHE	0	0.015	0.006	18.266	0.004	0.004	0.000	0.000	0.000	0.000
157	828	ASP	-1	-0.800	-0.864	23.154	0.019	0.019	0.000	0.000	0.000	0.000
158	829	GLU	-1	-0.931	-0.961	25.372	0.054	0.054	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	18.328	-0.077	-0.077	0.000	0.000	0.000	0.000
161	832	MET	0	-0.019	0.002	22.131	0.031	0.031	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	0.080	0.025	18.810	0.016	0.016	0.000	0.000	0.000	0.000
164	835	ILE	0	0.003	0.015	21.541	0.040	0.040	0.000	0.000	0.000	0.000
165	836	LYS	1	0.952	0.985	22.965	-0.092	-0.092	0.000	0.000	0.000	0.000
166	837	GLU	-1	-0.798	-0.855	22.865	0.186	0.186	0.000	0.000	0.000	0.000
167	838	LEU	0	-0.001	-0.027	18.978	0.025	0.025	0.000	0.000	0.000	0.000
168	839	ASP	-1	-0.923	-0.977	22.409	0.215	0.215	0.000	0.000	0.000	0.000
169	840	ARG	1	0.915	0.976	25.722	-0.165	-0.165	0.000	0.000	0.000	0.000
170	841	ILE	0	-0.048	-0.032	21.229	0.001	0.001	0.000	0.000	0.000	0.000
171	842	ILE	0	0.002	0.013	22.605	0.020	0.020	0.000	0.000	0.000	0.000
172	843	ALA	0	0.042	0.029	25.620	0.000	0.000	0.000	0.000	0.000	0.000
173	844	CYS	0	-0.079	-0.033	27.703	-0.011	-0.011	0.000	0.000	0.000	0.000
174	845	LYS	1	0.915	0.944	27.373	-0.261	-0.261	0.000	0.000	0.000	0.000
175	846	ARG	1	0.889	0.947	27.654	-0.304	-0.304	0.000	0.000	0.000	0.000
176	847	LYS	1	0.987	0.993	31.503	-0.164	-0.164	0.000	0.000	0.000	0.000
177	848	ASN	0	0.056	-0.011	31.816	-0.001	-0.001	0.000	0.000	0.000	0.000
178	849	PRO	0	0.090	0.065	32.092	0.006	0.006	0.000	0.000	0.000	0.000
179	850	THR	0	0.038	-0.002	32.888	0.011	0.011	0.000	0.000	0.000	0.000
180	851	SER	0	-0.022	-0.013	32.410	0.009	0.009	0.000	0.000	0.000	0.000
181	852	CYS	0	-0.008	0.030	29.176	-0.001	-0.001	0.000	0.000	0.000	0.000
182	853	SER	0	0.033	0.035	28.210	0.014	0.014	0.000	0.000	0.000	0.000
183	854	ARG	1	0.937	0.949	27.889	-0.203	-0.203	0.000	0.000	0.000	0.000
184	855	ARG	1	0.777	0.873	21.710	-0.428	-0.428	0.000	0.000	0.000	0.000
185	856	PHE	0	0.067	0.042	23.284	0.029	0.029	0.000	0.000	0.000	0.000
186	857	TYR	0	-0.020	0.019	23.077	-0.001	-0.001	0.000	0.000	0.000	0.000
187	858	GLN	0	0.019	-0.008	21.626	0.008	0.008	0.000	0.000	0.000	0.000
188	859	LEU	0	0.012	0.010	18.779	0.028	0.028	0.000	0.000	0.000	0.000
189	860	THR	0	0.022	0.002	17.855	0.019	0.019	0.000	0.000	0.000	0.000
190	861	LYS	1	0.882	0.967	18.607	-0.267	-0.267	0.000	0.000	0.000	0.000
191	862	LEU	0	0.044	0.051	13.985	-0.003	-0.003	0.000	0.000	0.000	0.000
192	863	LEU	0	-0.016	0.013	13.480	0.039	0.039	0.000	0.000	0.000	0.000
193	864	ASP	-1	-0.692	-0.827	13.907	0.223	0.223	0.000	0.000	0.000	0.000
194	865	SER	0	-0.081	-0.054	13.968	0.002	0.002	0.000	0.000	0.000	0.000
195	866	VAL	0	0.047	0.040	8.354	0.045	0.045	0.000	0.000	0.000	0.000
196	867	GLN	0	0.040	0.054	9.366	-0.099	-0.099	0.000	0.000	0.000	0.000
197	868	PRO	0	0.013	0.008	11.020	-0.027	-0.027	0.000	0.000	0.000	0.000
198	869	ILE	0	-0.004	0.006	6.335	0.035	0.035	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	6.968	-0.270	-0.270	0.000	0.000	0.000	0.000
201	872	GLU	-1	-0.891	-0.953	7.911	0.643	0.643	0.000	0.000	0.000	0.000
202	873	LEU	0	-0.013	-0.012	2.458	-1.945	-0.146	1.979	-0.497	-3.281	0.002
203	874	HIS	0	-0.009	-0.006	3.808	-0.061	0.592	0.009	-0.224	-0.439	-0.001
204	875	GLN	0	0.033	0.001	5.946	0.334	0.334	0.000	0.000	0.000	0.000
205	876	PHE	0	-0.015	0.004	2.347	-1.236	-0.488	1.479	-0.355	-1.872	0.001
206	877	THR	0	0.004	-0.036	1.713	-11.362	-18.271	20.205	-6.180	-7.117	0.024
207	878	PHE	0	0.029	0.025	3.198	-1.167	-1.114	0.072	0.336	-0.461	0.000
208	879	ASP	-1	-0.829	-0.900	6.991	0.460	0.460	0.000	0.000	0.000	0.000
209	880	LEU	0	-0.105	-0.052	3.137	-2.320	-0.957	0.116	-0.569	-0.909	0.005
210	881	LEU	0	0.032	0.015	6.212	-0.750	-0.750	0.000	0.000	0.000	0.000
211	882	ILE	0	-0.005	0.014	7.271	-0.471	-0.471	0.000	0.000	0.000	0.000
212	883	LYS	1	0.893	0.944	9.463	-0.609	-0.609	0.000	0.000	0.000	0.000
213	884	SER	0	-0.007	0.010	7.759	-0.126	-0.126	0.000	0.000	0.000	0.000
214	885	HIS	1	0.953	0.959	9.405	0.211	0.211	0.000	0.000	0.000	0.000
215	886	MET	0	-0.036	-0.012	12.846	0.000	0.000	0.000	0.000	0.000	0.000
216	887	VAL	0	-0.063	-0.027	9.287	0.033	0.033	0.000	0.000	0.000	0.000
217	888	SER	0	0.001	-0.013	11.459	-0.066	-0.066	0.000	0.000	0.000	0.000
218	889	VAL	0	-0.071	-0.027	5.058	-0.121	-0.121	0.000	0.000	0.000	0.000
219	890	ASP	-1	-0.921	-0.960	7.889	-1.891	-1.891	0.000	0.000	0.000	0.000
220	891	PHE	0	-0.009	-0.022	3.104	-3.651	-2.390	0.099	-0.439	-0.922	0.000
221	892	PRO	0	0.039	0.029	5.896	0.475	0.475	0.000	0.000	0.000	0.000
222	893	GLU	-1	-0.915	-0.956	8.935	-1.117	-1.117	0.000	0.000	0.000	0.000
223	894	MET	0	-0.007	-0.007	9.737	0.252	0.252	0.000	0.000	0.000	0.000
224	895	MET	0	-0.047	-0.016	2.470	-1.236	-0.354	1.739	-0.308	-2.314	-0.001
225	896	ALA	0	0.006	0.014	6.785	0.582	0.582	0.000	0.000	0.000	0.000
226	897	GLU	-1	-0.916	-0.934	8.715	-0.470	-0.470	0.000	0.000	0.000	0.000
227	898	ILE	0	0.022	0.001	7.636	0.314	0.314	0.000	0.000	0.000	0.000
228	899	ILE	0	-0.026	-0.023	3.107	-0.213	0.275	0.036	-0.086	-0.437	0.000
229	900	SER	0	-0.015	-0.020	7.363	0.345	0.345	0.000	0.000	0.000	0.000
230	901	VAL	0	-0.008	0.002	10.883	0.101	0.101	0.000	0.000	0.000	0.000
231	902	GLN	0	0.000	-0.019	10.735	0.180	0.180	0.000	0.000	0.000	0.000
232	903	VAL	0	-0.015	0.002	6.577	0.068	0.068	0.000	0.000	0.000	0.000
233	904	PRO	0	0.052	0.026	9.929	0.106	0.106	0.000	0.000	0.000	0.000
234	905	LYS	1	0.879	0.966	12.583	0.306	0.306	0.000	0.000	0.000	0.000
235	906	ILE	0	0.000	0.014	10.077	0.022	0.022	0.000	0.000	0.000	0.000
236	907	LEU	0	-0.066	-0.024	8.950	0.019	0.019	0.000	0.000	0.000	0.000
237	908	SER	0	-0.044	-0.028	13.129	0.005	0.005	0.000	0.000	0.000	0.000
238	909	GLY	0	-0.027	-0.009	16.143	-0.005	-0.005	0.000	0.000	0.000	0.000
239	910	LYS	1	0.970	1.002	17.755	0.078	0.078	0.000	0.000	0.000	0.000
240	911	VAL	0	-0.018	0.000	14.878	-0.008	-0.008	0.000	0.000	0.000	0.000
241	912	LYS	1	0.932	0.966	15.862	-0.037	-0.037	0.000	0.000	0.000	0.000
242	913	PRO	0	-0.008	-0.007	14.121	-0.021	-0.021	0.000	0.000	0.000	0.000
243	914	ILE	0	-0.010	0.018	16.210	0.015	0.015	0.000	0.000	0.000	0.000
244	915	TYR	0	-0.035	-0.004	15.769	0.036	0.036	0.000	0.000	0.000	0.000
245	916	PHE	0	-0.004	-0.003	18.558	-0.017	-0.017	0.000	0.000	0.000	0.000
246	917	HIS	1	0.839	0.929	21.232	-0.250	-0.250	0.000	0.000	0.000	0.000
247	918	WAT	0	-0.023	-0.020	14.407	0.022	0.022	0.000	0.000	0.000	0.000
248	919	WAT	0	-0.027	-0.051	14.549	-0.035	-0.035	0.000	0.000	0.000	0.000
249	920	WAT	0	-0.021	-0.016	15.230	0.025	0.025	0.000	0.000	0.000	0.000
250	921	WAT	0	-0.004	-0.029	7.245	0.008	0.008	0.000	0.000	0.000	0.000
251	922	WAT	0	-0.048	-0.061	24.090	-0.002	-0.002	0.000	0.000	0.000	0.000
252	923	WAT	0	-0.005	-0.018	8.327	-0.072	-0.072	0.000	0.000	0.000	0.000
253	924	WAT	0	0.002	-0.007	17.613	-0.001	-0.001	0.000	0.000	0.000	0.000
254	925	WAT	0	-0.024	-0.017	23.322	-0.007	-0.007	0.000	0.000	0.000	0.000
255	926	WAT	0	0.018	0.019	3.273	1.460	2.283	0.212	-0.505	-0.531	0.000
256	927	WAT	0	-0.001	-0.017	4.218	-0.005	0.047	0.000	-0.012	-0.039	0.000
257	928	WAT	0	-0.024	-0.016	25.515	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	-0.029	27.105	-0.006	-0.006	0.000	0.000	0.000	0.000
260	931	WAT	0	0.041	0.030	9.801	0.135	0.135	0.000	0.000	0.000	0.000
261	932	WAT	0	0.034	0.026	25.524	0.000	0.000	0.000	0.000	0.000	0.000
262	933	WAT	0	-0.006	-0.012	14.224	-0.035	-0.035	0.000	0.000	0.000	0.000
263	934	WAT	0	0.006	0.009	19.769	-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	10.935	0.035	0.035	0.000	0.000	0.000	0.000
266	937	WAT	0	0.010	-0.003	15.705	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	21.325	-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	7.632	0.490	0.490	0.000	0.000	0.000	0.000
271	942	WAT	0	0.031	0.023	25.257	0.000	0.000	0.000	0.000	0.000	0.000
272	943	WAT	0	0.018	0.010	20.080	0.019	0.019	0.000	0.000	0.000	0.000
273	944	WAT	0	0.001	-0.011	7.336	-0.119	-0.119	0.000	0.000	0.000	0.000
274	945	WAT	0	0.002	-0.005	13.978	-0.039	-0.039	0.000	0.000	0.000	0.000
275	946	WAT	0	-0.009	-0.026	14.462	-0.002	-0.002	0.000	0.000	0.000	0.000
276	947	WAT	0	-0.010	-0.008	11.321	-0.013	-0.013	0.000	0.000	0.000	0.000
277	948	WAT	0	-0.009	-0.003	6.833	-0.032	-0.032	0.000	0.000	0.000	0.000
278	949	WAT	0	0.030	0.032	14.794	0.004	0.004	0.000	0.000	0.000	0.000
279	950	WAT	0	0.037	0.018	25.364	-0.006	-0.006	0.000	0.000	0.000	0.000
280	951	WAT	0	-0.061	-0.055	11.652	-0.050	-0.050	0.000	0.000	0.000	0.000
281	952	WAT	0	0.019	0.015	21.540	0.003	0.003	0.000	0.000	0.000	0.000
282	953	WAT	0	0.021	0.005	6.558	-0.264	-0.264	0.000	0.000	0.000	0.000
283	954	WAT	0	-0.057	-0.058	17.706	0.003	0.003	0.000	0.000	0.000	0.000
284	955	WAT	0	0.025	0.015	30.028	0.002	0.002	0.000	0.000	0.000	0.000
285	956	WAT	0	-0.007	-0.022	27.987	-0.004	-0.004	0.000	0.000	0.000	0.000
286	957	WAT	0	0.003	-0.001	12.807	-0.012	-0.012	0.000	0.000	0.000	0.000
287	958	WAT	0	0.041	0.022	26.685	-0.010	-0.010	0.000	0.000	0.000	0.000
288	959	WAT	0	0.033	0.034	23.303	0.015	0.015	0.000	0.000	0.000	0.000
289	960	WAT	0	-0.020	-0.037	19.746	0.010	0.010	0.000	0.000	0.000	0.000
290	961	WAT	0	-0.089	-0.150	19.634	0.009	0.009	0.000	0.000	0.000	0.000
291	962	WAT	0	0.021	0.014	14.633	0.036	0.036	0.000	0.000	0.000	0.000
292	963	WAT	0	-0.024	-0.031	10.250	-0.044	-0.044	0.000	0.000	0.000	0.000
293	964	WAT	0	-0.012	-0.024	16.547	0.005	0.005	0.000	0.000	0.000	0.000
294	965	WAT	0	0.042	0.030	15.765	0.007	0.007	0.000	0.000	0.000	0.000
295	966	WAT	0	-0.021	-0.020	9.572	0.037	0.037	0.000	0.000	0.000	0.000
296	967	WAT	0	0.006	-0.001	21.984	-0.013	-0.013	0.000	0.000	0.000	0.000
297	968	WAT	0	-0.096	-0.104	24.745	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	9.803	0.189	0.189	0.000	0.000	0.000	0.000
300	971	WAT	0	-0.056	-0.075	23.467	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	18.004	-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	16.503	0.004	0.004	0.000	0.000	0.000	0.000
305	976	WAT	0	-0.011	-0.008	12.891	0.014	0.014	0.000	0.000	0.000	0.000
306	977	WAT	0	0.044	0.026	16.368	0.015	0.015	0.000	0.000	0.000	0.000
307	978	WAT	0	-0.028	-0.014	20.973	-0.016	-0.016	0.000	0.000	0.000	0.000
308	979	WAT	0	0.003	0.002	20.599	-0.009	-0.009	0.000	0.000	0.000	0.000
309	980	WAT	0	0.020	0.012	23.879	0.005	0.005	0.000	0.000	0.000	0.000
310	981	WAT	0	0.033	0.021	24.857	-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	0.010	0.009	24.009	-0.014	-0.014	0.000	0.000	0.000	0.000
313	984	WAT	0	-0.075	-0.052	18.502	-0.013	-0.013	0.000	0.000	0.000	0.000
314	985	WAT	0	-0.032	-0.022	17.379	0.025	0.025	0.000	0.000	0.000	0.000
315	986	WAT	0	0.002	0.003	11.429	-0.027	-0.027	0.000	0.000	0.000	0.000
316	987	WAT	0	-0.040	-0.021	10.702	0.124	0.124	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	11.439	0.074	0.074	0.000	0.000	0.000	0.000
319	990	WAT	0	-0.019	-0.008	27.170	0.002	0.002	0.000	0.000	0.000	0.000
320	991	WAT	0	0.053	0.031	14.174	-0.006	-0.006	0.000	0.000	0.000	0.000
321	992	WAT	0	0.038	0.019	12.191	-0.131	-0.131	0.000	0.000	0.000	0.000
322	993	WAT	0	0.021	0.027	29.602	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)