FMO DATABASE

FMODB ID: PKG83

Calculation Name: 4OFU-A-Xray16

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: 5-alpha-dihydrotestosterone

ligand 3-letter code: DHT

PDB ID: 4OFU

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	301
LigandCharge	DHT=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3775542.802526
FMO2-HF: Nuclear repulsion	3668045.675079
FMO2-HF: Total energy	-107497.127447
FMO2-MP2: Total energy	-107802.249595

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.
-98.077	-70.959	71.133	-28.349	-69.904	0.028

Interactive mode: IFIE and PIEDA for fragment #301(:972:DHT)

Summations of interaction energy for fragment #301(:972: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.
-98.077	-70.959	71.133	-28.349	-69.904	-0.028

Interaction energy analysis for fragmet #301(:972:DHT)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.021

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	0.000	27.337	0.001	0.001	0.000	0.000	0.000	0.000
2	673	PHE	0	-0.018	-0.007	20.495	0.009	0.009	0.000	0.000	0.000	0.000
3	674	LEU	0	0.056	0.011	21.321	0.008	0.008	0.000	0.000	0.000	0.000
4	675	ASN	0	0.033	0.034	21.808	0.037	0.037	0.000	0.000	0.000	0.000
5	676	VAL	0	0.000	0.003	20.721	0.014	0.014	0.000	0.000	0.000	0.000
6	677	LEU	0	-0.009	0.002	17.531	0.008	0.008	0.000	0.000	0.000	0.000
7	678	GLU	-1	-0.892	-0.959	17.323	0.472	0.472	0.000	0.000	0.000	0.000
8	679	ALA	0	-0.039	-0.005	18.307	0.026	0.026	0.000	0.000	0.000	0.000
9	680	ILE	0	-0.037	-0.017	16.260	-0.010	-0.010	0.000	0.000	0.000	0.000
10	681	GLU	-1	-0.798	-0.839	11.530	1.032	1.032	0.000	0.000	0.000	0.000
11	682	PRO	0	-0.062	-0.017	10.086	-0.040	-0.040	0.000	0.000	0.000	0.000
12	683	GLY	0	0.019	0.013	11.751	0.176	0.176	0.000	0.000	0.000	0.000
13	684	VAL	0	-0.023	-0.018	9.852	0.225	0.225	0.000	0.000	0.000	0.000
14	685	VAL	0	-0.036	-0.005	6.228	-0.457	-0.457	0.000	0.000	0.000	0.000
15	686	CYS	0	-0.008	-0.012	7.266	0.696	0.696	0.000	0.000	0.000	0.000
16	687	ALA	0	-0.028	-0.022	6.361	-0.345	-0.345	0.000	0.000	0.000	0.000
17	688	GLY	0	-0.047	-0.023	7.810	-0.483	-0.483	0.000	0.000	0.000	0.000
18	689	HIS	0	0.009	0.055	9.437	-0.471	-0.471	0.000	0.000	0.000	0.000
19	690	ASP	-1	-0.786	-0.882	11.314	-0.357	-0.357	0.000	0.000	0.000	0.000
20	691	ASN	0	-0.080	-0.070	12.370	0.028	0.028	0.000	0.000	0.000	0.000
21	692	ASN	0	-0.027	-0.007	15.467	0.140	0.140	0.000	0.000	0.000	0.000
22	693	GLN	0	-0.045	-0.007	13.538	-0.073	-0.073	0.000	0.000	0.000	0.000
23	694	PRO	0	0.018	-0.002	16.819	0.004	0.004	0.000	0.000	0.000	0.000
24	695	ASP	-1	-0.795	-0.898	13.527	-0.630	-0.630	0.000	0.000	0.000	0.000
25	696	SER	0	-0.008	-0.009	12.599	0.052	0.052	0.000	0.000	0.000	0.000
26	697	PHE	0	0.010	-0.010	5.931	-0.242	-0.242	0.000	0.000	0.000	0.000
27	698	ALA	0	0.034	0.017	8.078	-0.412	-0.412	0.000	0.000	0.000	0.000
28	699	ALA	0	0.056	0.043	8.668	-0.477	-0.477	0.000	0.000	0.000	0.000
29	700	LEU	0	-0.053	-0.017	7.888	-0.382	-0.382	0.000	0.000	0.000	0.000
30	701	LEU	0	-0.011	-0.015	2.524	-2.339	-1.317	1.170	-0.371	-1.821	-0.001
31	702	SER	0	0.079	0.049	4.289	-3.402	-3.122	0.000	-0.036	-0.244	0.000
32	703	SER	0	0.038	-0.017	6.158	-0.731	-0.731	0.000	0.000	0.000	0.000
33	704	LEU	0	-0.042	-0.007	2.127	-3.702	-0.820	3.525	-1.081	-5.326	0.002
34	705	ASN	0	-0.015	-0.002	1.691	-28.655	-30.039	18.728	-8.689	-8.655	-0.088
35	706	GLU	-1	-0.810	-0.894	3.293	-1.279	-1.669	0.031	0.733	-0.375	-0.001
36	707	LEU	0	-0.075	-0.033	2.339	-1.661	0.370	1.158	-0.517	-2.672	0.001
37	708	GLY	0	0.012	-0.005	2.860	-1.343	0.604	0.399	-0.832	-1.513	-0.003
38	709	GLU	-1	-0.736	-0.874	3.424	-0.865	-0.729	0.068	0.198	-0.402	0.000
39	710	ARG	1	0.814	0.888	6.692	2.764	2.764	0.000	0.000	0.000	0.000
40	711	GLN	0	-0.022	-0.049	2.851	2.095	4.419	1.309	-1.186	-2.447	-0.006
41	712	LEU	0	0.013	0.009	5.684	0.783	0.783	0.000	0.000	0.000	0.000
42	713	VAL	0	0.000	0.005	7.590	0.574	0.574	0.000	0.000	0.000	0.000
43	714	HIS	0	-0.013	-0.014	8.448	0.360	0.360	0.000	0.000	0.000	0.000
44	715	VAL	0	0.014	0.014	6.786	0.242	0.242	0.000	0.000	0.000	0.000
45	716	VAL	0	0.008	0.002	9.613	0.168	0.168	0.000	0.000	0.000	0.000
46	717	LYS	1	0.890	0.940	12.702	0.469	0.469	0.000	0.000	0.000	0.000
47	718	TRP	0	0.023	0.002	11.801	0.034	0.034	0.000	0.000	0.000	0.000
48	719	ALA	0	0.034	0.008	13.423	0.037	0.037	0.000	0.000	0.000	0.000
49	720	LYS	1	0.891	0.944	15.039	0.360	0.360	0.000	0.000	0.000	0.000
50	721	ALA	0	0.009	0.057	17.482	0.010	0.010	0.000	0.000	0.000	0.000
51	722	LEU	0	0.014	0.013	15.149	0.042	0.042	0.000	0.000	0.000	0.000
52	723	PRO	0	-0.048	-0.019	19.144	-0.032	-0.032	0.000	0.000	0.000	0.000
53	724	GLY	0	0.079	0.019	22.344	0.005	0.005	0.000	0.000	0.000	0.000
54	725	PHE	0	0.017	0.017	16.856	-0.021	-0.021	0.000	0.000	0.000	0.000
55	726	ARG	1	0.910	0.950	21.353	0.084	0.084	0.000	0.000	0.000	0.000
56	727	ASN	0	-0.043	-0.019	23.673	0.005	0.005	0.000	0.000	0.000	0.000
57	728	LEU	0	-0.040	0.001	19.997	0.003	0.003	0.000	0.000	0.000	0.000
58	729	HIS	0	0.029	0.025	23.931	0.000	0.000	0.000	0.000	0.000	0.000
59	730	VAL	0	0.055	0.000	21.688	-0.008	-0.008	0.000	0.000	0.000	0.000
60	731	ASP	-1	-0.851	-0.947	20.695	-0.219	-0.219	0.000	0.000	0.000	0.000
61	732	ASP	-1	-0.711	-0.847	19.713	-0.099	-0.099	0.000	0.000	0.000	0.000
62	733	GLN	0	-0.028	-0.005	18.520	0.011	0.011	0.000	0.000	0.000	0.000
63	734	MET	0	-0.013	-0.012	16.055	-0.045	-0.045	0.000	0.000	0.000	0.000
64	735	ALA	0	0.036	0.021	14.970	-0.056	-0.056	0.000	0.000	0.000	0.000
65	736	VAL	0	-0.019	-0.018	14.574	-0.022	-0.022	0.000	0.000	0.000	0.000
66	737	ILE	0	-0.009	0.007	10.899	-0.007	-0.007	0.000	0.000	0.000	0.000
67	738	GLN	0	0.007	-0.007	10.374	-0.057	-0.057	0.000	0.000	0.000	0.000
68	739	TYR	0	-0.013	-0.005	10.183	0.006	0.006	0.000	0.000	0.000	0.000
69	740	SER	0	0.013	-0.006	10.103	0.057	0.057	0.000	0.000	0.000	0.000
70	741	TRP	0	0.037	0.029	2.661	-2.231	-0.204	0.697	-0.358	-2.366	0.001
71	742	MET	0	-0.002	0.026	2.288	-3.793	-1.653	2.755	-0.708	-4.187	0.002
72	743	GLY	0	0.035	0.004	4.619	-0.225	-0.037	-0.001	-0.013	-0.175	0.000
73	744	LEU	0	-0.038	-0.010	6.504	0.309	0.309	0.000	0.000	0.000	0.000
74	745	MET	0	-0.041	-0.008	2.347	-2.549	-0.909	3.709	-0.930	-4.419	-0.001
75	746	VAL	0	0.026	0.013	2.691	0.594	2.881	0.987	-0.747	-2.527	-0.003
76	747	PHE	0	0.015	-0.004	3.651	0.885	1.053	0.008	0.068	-0.243	0.000
77	748	ALA	0	-0.005	-0.011	5.770	0.084	0.084	0.000	0.000	0.000	0.000
78	749	MET	0	-0.030	0.019	2.680	-4.607	-1.514	1.175	-1.351	-2.917	0.015
79	750	GLY	0	0.057	0.023	4.728	-1.407	-1.377	0.000	-0.015	-0.015	0.000
80	751	TRP	0	0.030	0.014	7.321	-0.369	-0.369	0.000	0.000	0.000	0.000
81	752	ARG	1	0.864	0.929	2.318	-14.957	-14.514	1.915	-0.742	-1.616	0.012
82	753	SER	0	-0.009	-0.004	6.960	-0.574	-0.574	0.000	0.000	0.000	0.000
83	754	PHE	0	-0.032	-0.003	9.523	-0.423	-0.423	0.000	0.000	0.000	0.000
84	755	THR	0	-0.014	-0.024	12.083	-0.155	-0.155	0.000	0.000	0.000	0.000
85	756	ASN	0	-0.090	-0.023	11.017	-0.004	-0.004	0.000	0.000	0.000	0.000
86	757	VAL	0	-0.005	-0.007	11.684	-0.193	-0.193	0.000	0.000	0.000	0.000
87	758	ASN	0	-0.027	-0.005	14.235	-0.138	-0.138	0.000	0.000	0.000	0.000
88	759	SER	0	-0.003	-0.021	11.812	-0.146	-0.146	0.000	0.000	0.000	0.000
89	760	ARG	1	0.915	0.961	12.888	-0.521	-0.521	0.000	0.000	0.000	0.000
90	761	MET	0	-0.051	-0.029	11.633	-0.208	-0.208	0.000	0.000	0.000	0.000
91	762	LEU	0	0.009	0.014	5.555	0.137	0.137	0.000	0.000	0.000	0.000
92	763	TYR	0	0.058	0.012	7.259	-0.389	-0.389	0.000	0.000	0.000	0.000
93	764	PHE	0	-0.005	-0.011	2.325	-3.813	-0.563	4.349	-1.838	-5.761	0.006
94	765	ALA	0	0.061	0.034	3.870	2.419	2.941	0.008	-0.080	-0.450	0.000
95	766	PRO	0	0.004	0.011	6.660	-0.410	-0.410	0.000	0.000	0.000	0.000
96	767	ASP	-1	-0.732	-0.869	9.702	-0.298	-0.298	0.000	0.000	0.000	0.000
97	768	LEU	0	-0.020	-0.010	5.021	-0.485	-0.485	0.000	0.000	0.000	0.000
98	769	VAL	0	0.030	0.022	7.560	0.717	0.717	0.000	0.000	0.000	0.000
99	770	PHE	0	0.008	-0.022	6.588	-0.431	-0.431	0.000	0.000	0.000	0.000
100	771	ASN	0	0.106	0.039	9.845	0.155	0.155	0.000	0.000	0.000	0.000
101	772	GLU	-1	-0.873	-0.975	12.157	0.251	0.251	0.000	0.000	0.000	0.000
102	773	TYR	0	0.002	0.016	13.656	-0.047	-0.047	0.000	0.000	0.000	0.000
103	774	ARG	1	0.840	0.924	10.365	0.198	0.198	0.000	0.000	0.000	0.000
104	775	MET	0	-0.031	-0.005	8.988	-0.198	-0.198	0.000	0.000	0.000	0.000
105	776	HIS	0	-0.024	-0.006	9.939	-0.073	-0.073	0.000	0.000	0.000	0.000
106	777	LYS	1	0.879	0.935	11.326	0.359	0.359	0.000	0.000	0.000	0.000
107	778	SER	0	-0.009	-0.004	5.951	-0.042	-0.042	0.000	0.000	0.000	0.000
108	779	ARG	1	0.897	0.952	6.343	0.352	0.352	0.000	0.000	0.000	0.000
109	780	MET	0	0.023	0.023	2.773	-1.633	-0.106	1.374	-0.462	-2.440	-0.001
110	781	TYR	0	0.066	0.036	6.958	0.119	0.119	0.000	0.000	0.000	0.000
111	782	SER	0	0.023	0.010	9.984	0.075	0.075	0.000	0.000	0.000	0.000
112	783	GLN	0	0.089	0.037	5.695	-0.100	-0.100	0.000	0.000	0.000	0.000
113	784	CYS	0	-0.044	-0.026	6.593	0.093	0.093	0.000	0.000	0.000	0.000
114	785	VAL	0	0.009	0.011	7.604	0.169	0.169	0.000	0.000	0.000	0.000
115	786	ARG	1	0.852	0.923	8.997	-0.546	-0.546	0.000	0.000	0.000	0.000
116	787	MET	0	0.005	0.017	2.946	-1.041	0.106	0.391	-0.267	-1.271	0.001
117	788	ARG	1	0.980	0.991	7.362	-0.494	-0.494	0.000	0.000	0.000	0.000
118	789	HIS	0	-0.049	-0.021	10.124	-0.010	-0.010	0.000	0.000	0.000	0.000
119	790	LEU	0	-0.004	0.000	7.717	-0.038	-0.038	0.000	0.000	0.000	0.000
120	791	SER	0	-0.019	-0.014	9.015	-0.086	-0.086	0.000	0.000	0.000	0.000
121	792	GLN	0	0.018	0.010	10.786	-0.109	-0.109	0.000	0.000	0.000	0.000
122	793	GLU	-1	-0.758	-0.876	14.003	0.507	0.507	0.000	0.000	0.000	0.000
123	794	PHE	0	-0.067	-0.016	9.637	-0.067	-0.067	0.000	0.000	0.000	0.000
124	795	GLY	0	0.007	0.006	15.060	-0.059	-0.059	0.000	0.000	0.000	0.000
125	796	TRP	0	-0.059	-0.027	16.843	-0.058	-0.058	0.000	0.000	0.000	0.000
126	797	LEU	0	-0.034	-0.017	17.511	-0.062	-0.062	0.000	0.000	0.000	0.000
127	798	GLN	0	-0.025	-0.020	20.025	-0.050	-0.050	0.000	0.000	0.000	0.000
128	799	ILE	0	-0.050	0.000	15.738	-0.034	-0.034	0.000	0.000	0.000	0.000
129	800	THR	0	0.037	0.012	18.409	0.047	0.047	0.000	0.000	0.000	0.000
130	801	PRO	0	0.042	0.006	16.558	0.045	0.045	0.000	0.000	0.000	0.000
131	802	GLN	0	0.031	0.011	16.961	0.049	0.049	0.000	0.000	0.000	0.000
132	803	GLU	-1	-0.773	-0.861	18.882	0.464	0.464	0.000	0.000	0.000	0.000
133	804	PHE	0	0.006	0.003	9.731	0.013	0.013	0.000	0.000	0.000	0.000
134	805	LEU	0	0.013	0.022	13.996	-0.003	-0.003	0.000	0.000	0.000	0.000
135	806	CYS	0	-0.036	0.028	15.628	-0.063	-0.063	0.000	0.000	0.000	0.000
136	807	MET	0	-0.019	0.004	14.445	-0.052	-0.052	0.000	0.000	0.000	0.000
137	808	LYS	1	0.824	0.904	9.211	-0.971	-0.971	0.000	0.000	0.000	0.000
138	809	ALA	0	0.016	-0.001	12.491	-0.099	-0.099	0.000	0.000	0.000	0.000
139	810	LEU	0	0.051	0.013	15.112	-0.076	-0.076	0.000	0.000	0.000	0.000
140	811	LEU	0	-0.042	0.012	9.404	-0.043	-0.043	0.000	0.000	0.000	0.000
141	812	LEU	0	-0.029	0.001	12.307	-0.078	-0.078	0.000	0.000	0.000	0.000
142	813	PHE	0	-0.023	0.003	13.385	-0.069	-0.069	0.000	0.000	0.000	0.000
143	814	SER	0	0.025	-0.004	13.961	0.033	0.033	0.000	0.000	0.000	0.000
144	815	ILE	0	-0.069	-0.037	12.090	0.031	0.031	0.000	0.000	0.000	0.000
145	816	ILE	0	0.029	0.030	15.529	-0.047	-0.047	0.000	0.000	0.000	0.000
146	817	PRO	0	0.009	-0.008	18.284	0.026	0.026	0.000	0.000	0.000	0.000
147	818	VAL	0	-0.025	-0.017	19.908	0.007	0.007	0.000	0.000	0.000	0.000
148	819	ASP	-1	-0.911	-0.951	22.450	0.023	0.023	0.000	0.000	0.000	0.000
149	820	GLY	0	-0.046	-0.009	23.552	-0.006	-0.006	0.000	0.000	0.000	0.000
150	821	LEU	0	-0.090	-0.054	19.733	-0.016	-0.016	0.000	0.000	0.000	0.000
151	822	LYS	1	0.911	0.966	23.698	0.125	0.125	0.000	0.000	0.000	0.000
152	823	ASN	0	-0.140	-0.079	25.513	0.015	0.015	0.000	0.000	0.000	0.000
153	824	GLN	0	0.036	0.013	23.380	-0.009	-0.009	0.000	0.000	0.000	0.000
154	825	LYS	1	0.986	0.987	26.213	0.013	0.013	0.000	0.000	0.000	0.000
155	826	PHE	0	0.049	0.019	26.236	0.008	0.008	0.000	0.000	0.000	0.000
156	827	PHE	0	0.002	0.013	18.457	0.009	0.009	0.000	0.000	0.000	0.000
157	828	ASP	-1	-0.844	-0.918	23.311	0.078	0.078	0.000	0.000	0.000	0.000
158	829	GLU	-1	-0.941	-0.973	25.442	0.084	0.084	0.000	0.000	0.000	0.000
159	830	LEU	0	0.033	0.031	21.288	0.016	0.016	0.000	0.000	0.000	0.000
160	831	ARG	1	0.882	0.924	18.417	-0.160	-0.160	0.000	0.000	0.000	0.000
161	832	MET	0	-0.017	-0.005	22.099	0.030	0.030	0.000	0.000	0.000	0.000
162	833	ASN	0	-0.064	-0.041	25.287	0.011	0.011	0.000	0.000	0.000	0.000
163	834	TYR	0	0.072	0.013	19.052	0.014	0.014	0.000	0.000	0.000	0.000
164	835	ILE	0	-0.005	0.004	21.605	0.034	0.034	0.000	0.000	0.000	0.000
165	836	LYS	1	0.926	0.981	22.874	-0.129	-0.129	0.000	0.000	0.000	0.000
166	837	GLU	-1	-0.833	-0.929	22.848	0.214	0.214	0.000	0.000	0.000	0.000
167	838	LEU	0	-0.012	-0.029	18.885	0.020	0.020	0.000	0.000	0.000	0.000
168	839	ASP	-1	-0.849	-0.936	22.288	0.244	0.244	0.000	0.000	0.000	0.000
169	840	ARG	1	0.841	0.928	25.545	-0.206	-0.206	0.000	0.000	0.000	0.000
170	841	ILE	0	-0.063	-0.043	21.030	-0.006	-0.006	0.000	0.000	0.000	0.000
171	842	ILE	0	0.030	0.029	22.660	0.024	0.024	0.000	0.000	0.000	0.000
172	843	ALA	0	-0.006	0.001	25.666	-0.005	-0.005	0.000	0.000	0.000	0.000
173	844	CYS	0	-0.069	-0.027	26.925	-0.016	-0.016	0.000	0.000	0.000	0.000
174	845	LYS	1	0.893	0.931	27.165	-0.281	-0.281	0.000	0.000	0.000	0.000
175	846	ARG	1	0.939	0.968	27.479	-0.305	-0.305	0.000	0.000	0.000	0.000
176	847	LYS	1	0.972	0.985	31.783	-0.169	-0.169	0.000	0.000	0.000	0.000
177	848	ASN	0	0.025	0.010	29.177	0.001	0.001	0.000	0.000	0.000	0.000
178	849	PRO	0	0.041	0.010	31.268	0.006	0.006	0.000	0.000	0.000	0.000
179	850	THR	0	0.048	0.000	32.959	0.009	0.009	0.000	0.000	0.000	0.000
180	851	SER	0	0.005	0.007	31.613	0.012	0.012	0.000	0.000	0.000	0.000
181	852	CYS	0	-0.064	-0.031	28.736	0.009	0.009	0.000	0.000	0.000	0.000
182	853	SER	0	0.029	0.056	28.171	0.007	0.007	0.000	0.000	0.000	0.000
183	854	ARG	1	0.910	0.930	27.622	-0.220	-0.220	0.000	0.000	0.000	0.000
184	855	ARG	1	0.810	0.915	21.448	-0.445	-0.445	0.000	0.000	0.000	0.000
185	856	PHE	0	0.143	0.076	23.153	0.031	0.031	0.000	0.000	0.000	0.000
186	857	TYR	0	-0.022	0.003	22.800	0.015	0.015	0.000	0.000	0.000	0.000
187	858	GLN	0	0.020	-0.018	21.514	0.009	0.009	0.000	0.000	0.000	0.000
188	859	LEU	0	0.014	0.004	18.419	0.028	0.028	0.000	0.000	0.000	0.000
189	860	THR	0	0.023	0.028	17.713	0.026	0.026	0.000	0.000	0.000	0.000
190	861	LYS	1	0.913	0.968	18.244	-0.313	-0.313	0.000	0.000	0.000	0.000
191	862	LEU	0	0.006	0.018	13.952	0.004	0.004	0.000	0.000	0.000	0.000
192	863	LEU	0	0.004	-0.007	13.337	0.032	0.032	0.000	0.000	0.000	0.000
193	864	ASP	-1	-0.740	-0.866	13.810	0.316	0.316	0.000	0.000	0.000	0.000
194	865	SER	0	-0.037	-0.017	13.796	0.003	0.003	0.000	0.000	0.000	0.000
195	866	VAL	0	0.018	0.013	8.247	0.045	0.045	0.000	0.000	0.000	0.000
196	867	GLN	0	0.063	0.042	9.335	-0.016	-0.016	0.000	0.000	0.000	0.000
197	868	PRO	0	0.019	0.020	10.903	0.012	0.012	0.000	0.000	0.000	0.000
198	869	ILE	0	0.067	0.060	6.190	0.037	0.037	0.000	0.000	0.000	0.000
199	870	ALA	0	0.031	0.015	6.150	0.096	0.096	0.000	0.000	0.000	0.000
200	871	ARG	1	0.837	0.934	6.829	-0.381	-0.381	0.000	0.000	0.000	0.000
201	872	GLU	-1	-0.856	-0.933	7.891	0.762	0.762	0.000	0.000	0.000	0.000
202	873	LEU	0	-0.004	0.002	2.130	-1.675	-0.607	3.433	-0.633	-3.868	0.003
203	874	HIS	0	-0.018	-0.004	3.650	0.123	0.800	0.013	-0.234	-0.456	-0.001
204	875	GLN	0	0.024	0.001	5.945	0.359	0.359	0.000	0.000	0.000	0.000
205	876	PHE	0	0.014	0.007	2.388	-1.437	-0.482	0.957	-0.304	-1.607	0.001
206	877	THR	0	-0.004	-0.042	1.667	-12.271	-19.970	21.095	-6.557	-6.840	0.030
207	878	PHE	0	0.015	0.015	3.207	-1.386	-1.309	0.067	0.314	-0.458	0.000
208	879	ASP	-1	-0.888	-0.945	6.975	0.590	0.590	0.000	0.000	0.000	0.000
209	880	LEU	0	-0.118	-0.060	3.348	-1.612	-0.696	0.053	-0.326	-0.642	0.002
210	881	LEU	0	0.027	-0.003	6.094	-0.827	-0.827	0.000	0.000	0.000	0.000
211	882	ILE	0	-0.022	0.011	7.194	-0.457	-0.457	0.000	0.000	0.000	0.000
212	883	LYS	1	0.887	0.943	8.697	-0.574	-0.574	0.000	0.000	0.000	0.000
213	884	SER	0	-0.006	0.004	7.533	-0.018	-0.018	0.000	0.000	0.000	0.000
214	885	HIS	1	0.948	0.966	9.429	0.372	0.372	0.000	0.000	0.000	0.000
215	886	MET	0	-0.019	-0.012	12.794	-0.032	-0.032	0.000	0.000	0.000	0.000
216	887	VAL	0	-0.092	-0.037	9.256	0.063	0.063	0.000	0.000	0.000	0.000
217	888	SER	0	-0.019	-0.005	11.414	-0.089	-0.089	0.000	0.000	0.000	0.000
218	889	VAL	0	-0.041	-0.012	5.198	-0.110	-0.110	0.000	0.000	0.000	0.000
219	890	ASP	-1	-0.873	-0.933	8.079	-1.615	-1.615	0.000	0.000	0.000	0.000
220	891	PHE	0	-0.023	-0.020	2.886	-4.061	-2.633	0.176	-0.522	-1.083	0.000
221	892	PRO	0	0.016	0.015	5.886	0.687	0.687	0.000	0.000	0.000	0.000
222	893	GLU	-1	-0.902	-0.950	8.677	-1.206	-1.206	0.000	0.000	0.000	0.000
223	894	MET	0	0.026	0.011	9.852	0.313	0.313	0.000	0.000	0.000	0.000
224	895	MET	0	-0.051	-0.013	2.497	-1.027	0.019	1.292	-0.263	-2.075	0.000
225	896	ALA	0	-0.006	0.004	6.895	0.636	0.636	0.000	0.000	0.000	0.000
226	897	GLU	-1	-0.925	-0.952	8.750	-0.371	-0.371	0.000	0.000	0.000	0.000
227	898	ILE	0	0.017	-0.008	7.527	0.330	0.330	0.000	0.000	0.000	0.000
228	899	ILE	0	-0.030	-0.018	3.106	-0.192	0.302	0.039	-0.093	-0.441	0.000
229	900	SER	0	-0.002	0.000	7.450	0.328	0.328	0.000	0.000	0.000	0.000
230	901	VAL	0	-0.005	0.000	10.899	0.083	0.083	0.000	0.000	0.000	0.000
231	902	GLN	0	-0.030	-0.029	10.683	0.158	0.158	0.000	0.000	0.000	0.000
232	903	VAL	0	0.018	0.014	6.523	0.056	0.056	0.000	0.000	0.000	0.000
233	904	PRO	0	0.042	0.026	9.857	0.098	0.098	0.000	0.000	0.000	0.000
234	905	LYS	1	0.862	0.952	12.591	0.153	0.153	0.000	0.000	0.000	0.000
235	906	ILE	0	0.007	0.008	10.018	0.005	0.005	0.000	0.000	0.000	0.000
236	907	LEU	0	-0.027	-0.006	8.984	-0.001	-0.001	0.000	0.000	0.000	0.000
237	908	SER	0	-0.039	-0.023	13.118	-0.019	-0.019	0.000	0.000	0.000	0.000
238	909	GLY	0	0.009	0.005	16.075	-0.021	-0.021	0.000	0.000	0.000	0.000
239	910	LYS	1	0.969	0.986	17.726	-0.021	-0.021	0.000	0.000	0.000	0.000
240	911	VAL	0	-0.008	0.014	14.879	-0.020	-0.020	0.000	0.000	0.000	0.000
241	912	LYS	1	0.934	0.964	15.968	-0.127	-0.127	0.000	0.000	0.000	0.000
242	913	PRO	0	-0.006	-0.005	13.881	-0.022	-0.022	0.000	0.000	0.000	0.000
243	914	ILE	0	-0.008	0.012	16.254	-0.002	-0.002	0.000	0.000	0.000	0.000
244	915	TYR	0	-0.030	-0.003	15.443	0.038	0.038	0.000	0.000	0.000	0.000
245	916	PHE	0	-0.009	-0.019	18.512	-0.022	-0.022	0.000	0.000	0.000	0.000
246	917	HIS	1	0.822	0.910	21.000	-0.311	-0.311	0.000	0.000	0.000	0.000
247	918	WAT	0	-0.035	-0.029	14.483	0.017	0.017	0.000	0.000	0.000	0.000
248	919	WAT	0	-0.015	-0.059	14.344	-0.028	-0.028	0.000	0.000	0.000	0.000
249	920	WAT	0	0.009	-0.007	7.437	-0.023	-0.023	0.000	0.000	0.000	0.000
250	921	WAT	0	-0.018	-0.017	15.061	0.023	0.023	0.000	0.000	0.000	0.000
251	922	WAT	0	0.010	-0.003	28.130	0.002	0.002	0.000	0.000	0.000	0.000
252	923	WAT	0	0.006	0.010	7.836	0.046	0.046	0.000	0.000	0.000	0.000
253	924	WAT	0	0.058	0.071	9.143	0.146	0.146	0.000	0.000	0.000	0.000
254	925	WAT	0	0.009	0.009	29.653	0.001	0.001	0.000	0.000	0.000	0.000
255	926	WAT	0	0.038	0.025	26.819	-0.006	-0.006	0.000	0.000	0.000	0.000
256	927	WAT	0	-0.051	-0.052	14.846	-0.038	-0.038	0.000	0.000	0.000	0.000
257	928	WAT	0	0.028	0.026	3.204	1.434	2.231	0.253	-0.495	-0.555	0.001
258	929	WAT	0	0.051	0.032	15.312	-0.020	-0.020	0.000	0.000	0.000	0.000
259	930	WAT	0	-0.011	-0.045	10.976	0.033	0.033	0.000	0.000	0.000	0.000
260	931	WAT	0	-0.006	0.029	19.464	-0.019	-0.019	0.000	0.000	0.000	0.000
261	932	WAT	0	0.037	0.024	16.237	0.033	0.033	0.000	0.000	0.000	0.000
262	933	WAT	0	0.033	0.028	25.210	0.006	0.006	0.000	0.000	0.000	0.000
263	934	WAT	0	0.018	0.010	4.273	-0.165	-0.116	0.000	-0.012	-0.037	0.000
264	935	WAT	0	0.021	0.010	14.149	0.026	0.026	0.000	0.000	0.000	0.000
265	936	WAT	0	0.027	0.016	7.767	0.419	0.419	0.000	0.000	0.000	0.000
266	937	WAT	0	-0.014	0.013	11.123	-0.009	-0.009	0.000	0.000	0.000	0.000
267	938	WAT	0	-0.021	-0.031	11.293	-0.029	-0.029	0.000	0.000	0.000	0.000
268	939	WAT	0	-0.024	-0.021	25.254	-0.002	-0.002	0.000	0.000	0.000	0.000
269	940	WAT	0	0.005	-0.005	26.887	-0.005	-0.005	0.000	0.000	0.000	0.000
270	941	WAT	0	-0.049	-0.062	16.377	0.010	0.010	0.000	0.000	0.000	0.000
271	942	WAT	0	-0.008	-0.004	26.628	-0.005	-0.005	0.000	0.000	0.000	0.000
272	943	WAT	0	-0.042	-0.059	20.569	-0.014	-0.014	0.000	0.000	0.000	0.000
273	944	WAT	0	0.016	0.009	6.837	-0.165	-0.165	0.000	0.000	0.000	0.000
274	945	WAT	0	-0.057	-0.029	18.649	-0.016	-0.016	0.000	0.000	0.000	0.000
275	946	WAT	0	0.003	0.008	17.185	-0.010	-0.010	0.000	0.000	0.000	0.000
276	947	WAT	0	-0.033	-0.030	9.700	0.019	0.019	0.000	0.000	0.000	0.000
277	948	WAT	0	-0.008	-0.015	13.340	-0.008	-0.008	0.000	0.000	0.000	0.000
278	949	WAT	0	0.036	0.024	25.600	-0.001	-0.001	0.000	0.000	0.000	0.000
279	950	WAT	0	-0.023	-0.015	25.403	0.003	0.003	0.000	0.000	0.000	0.000
280	951	WAT	0	-0.012	-0.004	20.670	-0.010	-0.010	0.000	0.000	0.000	0.000
281	952	WAT	0	-0.039	-0.031	16.689	0.004	0.004	0.000	0.000	0.000	0.000
282	953	WAT	0	0.020	0.011	17.718	-0.020	-0.020	0.000	0.000	0.000	0.000
283	954	WAT	0	-0.013	-0.020	7.234	0.118	0.118	0.000	0.000	0.000	0.000
284	955	WAT	0	0.009	0.002	26.832	-0.001	-0.001	0.000	0.000	0.000	0.000
285	956	WAT	0	-0.011	-0.007	24.029	-0.003	-0.003	0.000	0.000	0.000	0.000
286	957	WAT	0	-0.032	-0.028	9.741	0.106	0.106	0.000	0.000	0.000	0.000
287	958	WAT	0	-0.043	-0.051	8.292	0.050	0.050	0.000	0.000	0.000	0.000
288	959	WAT	0	-0.029	-0.017	19.728	0.002	0.002	0.000	0.000	0.000	0.000
289	960	WAT	0	-0.002	0.007	18.809	0.003	0.003	0.000	0.000	0.000	0.000
290	961	WAT	0	0.032	0.024	19.621	0.016	0.016	0.000	0.000	0.000	0.000
291	962	WAT	0	-0.002	-0.007	11.931	0.037	0.037	0.000	0.000	0.000	0.000
292	963	WAT	0	-0.017	-0.018	19.632	-0.004	-0.004	0.000	0.000	0.000	0.000
293	964	WAT	0	0.040	0.019	13.135	-0.030	-0.030	0.000	0.000	0.000	0.000
294	965	WAT	0	0.023	0.007	34.850	-0.002	-0.002	0.000	0.000	0.000	0.000
295	966	WAT	0	-0.086	-0.098	21.033	-0.005	-0.005	0.000	0.000	0.000	0.000
296	967	WAT	0	-0.056	-0.046	16.966	0.005	0.005	0.000	0.000	0.000	0.000
297	968	WAT	0	-0.031	-0.016	12.699	0.048	0.048	0.000	0.000	0.000	0.000
298	969	WAT	0	0.012	-0.006	6.491	-0.332	-0.332	0.000	0.000	0.000	0.000
299	970	WAT	0	-0.036	-0.018	20.957	0.004	0.004	0.000	0.000	0.000	0.000
300	971	WAT	0	0.036	0.027	26.978	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #301(:972:DHT)