FMO DATABASE

FMODB ID: P4J6N

Calculation Name: 4OFR-A-Xray16

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: 5-alpha-dihydrotestosterone

ligand 3-letter code: DHT

PDB ID: 4OFR

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	297
LigandResidueName	DHT
LigandFragmentNumber	297
LigandCharge	DHT=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3768502.586171
FMO2-HF: Nuclear repulsion	3661155.75056
FMO2-HF: Total energy	-107346.835612
FMO2-MP2: Total energy	-107651.367177

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.
-99.709	-73.151	72.154	-27.714	-71.006	0.010

Interactive mode: IFIE and PIEDA for fragment #297(:968:DHT)

Summations of interaction energy for fragment #297(:968: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.
-99.709	-73.151	72.154	-27.714	-71.006	-0.01

Interaction energy analysis for fragmet #297(:968:DHT)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.013

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	0.059	0.004	27.313	0.002	0.002	0.000	0.000	0.000	0.000
2	673	PHE	0	0.017	0.008	20.636	0.011	0.011	0.000	0.000	0.000	0.000
3	674	LEU	0	0.011	-0.006	20.956	0.009	0.009	0.000	0.000	0.000	0.000
4	675	ASN	0	0.052	0.042	21.651	0.044	0.044	0.000	0.000	0.000	0.000
5	676	VAL	0	0.037	0.037	20.341	0.021	0.021	0.000	0.000	0.000	0.000
6	677	LEU	0	0.001	0.008	17.481	0.016	0.016	0.000	0.000	0.000	0.000
7	678	GLU	-1	-0.945	-0.962	17.170	0.463	0.463	0.000	0.000	0.000	0.000
8	679	ALA	0	-0.010	-0.001	18.242	0.044	0.044	0.000	0.000	0.000	0.000
9	680	ILE	0	-0.051	-0.026	16.209	0.005	0.005	0.000	0.000	0.000	0.000
10	681	GLU	-1	-0.807	-0.868	11.247	1.081	1.081	0.000	0.000	0.000	0.000
11	682	PRO	0	-0.074	-0.017	9.967	-0.051	-0.051	0.000	0.000	0.000	0.000
12	683	GLY	0	0.003	0.000	11.502	0.196	0.196	0.000	0.000	0.000	0.000
13	684	VAL	0	-0.014	-0.018	9.517	0.343	0.343	0.000	0.000	0.000	0.000
14	685	VAL	0	-0.041	-0.012	6.278	-0.454	-0.454	0.000	0.000	0.000	0.000
15	686	CYS	0	-0.032	-0.022	7.144	0.810	0.810	0.000	0.000	0.000	0.000
16	687	ALA	0	-0.007	-0.022	6.390	-0.311	-0.311	0.000	0.000	0.000	0.000
17	688	GLY	0	-0.041	-0.011	7.582	-0.580	-0.580	0.000	0.000	0.000	0.000
18	689	HIS	1	0.840	0.922	9.488	0.859	0.859	0.000	0.000	0.000	0.000
19	690	ASP	-1	-0.792	-0.879	11.349	-0.203	-0.203	0.000	0.000	0.000	0.000
20	691	ASN	0	-0.074	-0.053	12.677	0.021	0.021	0.000	0.000	0.000	0.000
21	692	ASN	0	-0.024	-0.012	15.793	0.104	0.104	0.000	0.000	0.000	0.000
22	693	GLN	0	-0.012	0.013	13.532	-0.098	-0.098	0.000	0.000	0.000	0.000
23	694	PRO	0	0.045	0.023	16.848	0.029	0.029	0.000	0.000	0.000	0.000
24	695	ASP	-1	-0.820	-0.916	13.416	-0.406	-0.406	0.000	0.000	0.000	0.000
25	696	SER	0	-0.041	-0.032	12.804	0.013	0.013	0.000	0.000	0.000	0.000
26	697	PHE	0	-0.005	-0.019	6.209	-0.196	-0.196	0.000	0.000	0.000	0.000
27	698	ALA	0	0.056	0.026	8.086	-0.326	-0.326	0.000	0.000	0.000	0.000
28	699	ALA	0	0.043	0.034	8.650	-0.461	-0.461	0.000	0.000	0.000	0.000
29	700	LEU	0	-0.062	-0.032	7.769	-0.326	-0.326	0.000	0.000	0.000	0.000
30	701	LEU	0	-0.008	-0.009	2.495	-2.166	-1.159	1.359	-0.424	-1.943	0.000
31	702	SER	0	0.077	0.046	4.293	-3.287	-3.006	0.000	-0.034	-0.246	0.000
32	703	SER	0	-0.005	0.000	6.520	-0.109	-0.109	0.000	0.000	0.000	0.000
33	704	LEU	0	-0.029	-0.004	2.041	-3.227	-0.630	4.473	-1.300	-5.770	0.004
34	705	ASN	0	-0.007	-0.004	1.756	-26.579	-25.482	14.203	-7.156	-8.145	-0.079
35	706	GLU	-1	-0.828	-0.902	3.366	-1.514	-1.584	0.023	0.400	-0.353	0.000
36	707	LEU	0	-0.068	-0.026	2.013	-1.283	0.069	2.370	-0.783	-2.939	0.001
37	708	GLY	0	0.016	0.007	2.310	-2.162	-0.050	1.764	-1.757	-2.119	0.001
38	709	GLU	-1	-0.774	-0.900	2.827	0.443	-0.952	0.242	1.696	-0.543	-0.001
39	710	ARG	1	0.812	0.884	6.361	2.274	2.274	0.000	0.000	0.000	0.000
40	711	GLN	0	-0.045	-0.035	2.194	-8.139	-6.275	4.269	-2.191	-3.941	0.012
41	712	LEU	0	0.038	0.016	5.507	0.680	0.680	0.000	0.000	0.000	0.000
42	713	VAL	0	0.019	0.019	7.424	0.568	0.568	0.000	0.000	0.000	0.000
43	714	HIS	1	0.845	0.920	8.531	0.325	0.325	0.000	0.000	0.000	0.000
44	715	VAL	0	0.023	0.022	6.715	0.224	0.224	0.000	0.000	0.000	0.000
45	716	VAL	0	0.023	0.010	9.506	0.170	0.170	0.000	0.000	0.000	0.000
46	717	LYS	1	0.895	0.941	12.587	0.420	0.420	0.000	0.000	0.000	0.000
47	718	TRP	0	0.002	-0.007	11.824	0.015	0.015	0.000	0.000	0.000	0.000
48	719	ALA	0	0.039	0.015	13.323	0.034	0.034	0.000	0.000	0.000	0.000
49	720	LYS	1	0.906	0.949	14.949	0.432	0.432	0.000	0.000	0.000	0.000
50	721	ALA	0	-0.035	-0.005	17.412	0.015	0.015	0.000	0.000	0.000	0.000
51	722	LEU	0	-0.011	0.008	15.157	0.053	0.053	0.000	0.000	0.000	0.000
52	723	PRO	0	-0.050	-0.028	19.154	-0.028	-0.028	0.000	0.000	0.000	0.000
53	724	GLY	0	0.061	0.025	22.449	0.000	0.000	0.000	0.000	0.000	0.000
54	725	PHE	0	0.011	0.011	16.659	-0.024	-0.024	0.000	0.000	0.000	0.000
55	726	ARG	1	0.910	0.934	21.246	0.119	0.119	0.000	0.000	0.000	0.000
56	727	ASN	0	0.047	0.043	23.273	-0.011	-0.011	0.000	0.000	0.000	0.000
57	728	LEU	0	-0.005	0.023	19.718	-0.001	-0.001	0.000	0.000	0.000	0.000
58	729	HIS	1	0.901	0.962	23.821	0.180	0.180	0.000	0.000	0.000	0.000
59	730	VAL	0	0.088	0.034	21.418	-0.011	-0.011	0.000	0.000	0.000	0.000
60	731	ASP	-1	-0.812	-0.916	20.401	-0.319	-0.319	0.000	0.000	0.000	0.000
61	732	ASP	-1	-0.755	-0.863	19.375	-0.229	-0.229	0.000	0.000	0.000	0.000
62	733	GLN	0	-0.095	-0.043	18.195	-0.056	-0.056	0.000	0.000	0.000	0.000
63	734	MET	0	0.022	-0.002	15.710	-0.029	-0.029	0.000	0.000	0.000	0.000
64	735	ALA	0	0.000	0.012	14.509	-0.099	-0.099	0.000	0.000	0.000	0.000
65	736	VAL	0	0.022	0.005	14.326	-0.059	-0.059	0.000	0.000	0.000	0.000
66	737	ILE	0	-0.017	0.015	10.653	-0.050	-0.050	0.000	0.000	0.000	0.000
67	738	GLN	0	0.009	-0.009	9.956	-0.263	-0.263	0.000	0.000	0.000	0.000
68	739	TYR	0	-0.022	-0.028	9.999	-0.066	-0.066	0.000	0.000	0.000	0.000
69	740	SER	0	-0.002	-0.007	9.843	-0.041	-0.041	0.000	0.000	0.000	0.000
70	741	TRP	0	0.026	0.043	2.549	-2.164	-0.243	0.623	-0.343	-2.201	0.001
71	742	MET	0	-0.009	0.024	2.131	-3.871	-2.570	4.356	-0.872	-4.784	0.001
72	743	GLY	0	0.053	0.021	4.401	-0.499	-0.276	0.000	-0.022	-0.201	0.000
73	744	LEU	0	-0.018	-0.001	6.765	0.438	0.438	0.000	0.000	0.000	0.000
74	745	MET	0	-0.038	-0.007	2.377	-2.726	-1.617	4.987	-1.151	-4.946	-0.005
75	746	VAL	0	0.002	0.028	2.658	1.462	3.846	0.870	-0.756	-2.498	-0.004
76	747	PHE	0	0.016	-0.002	3.760	1.140	1.331	0.005	0.020	-0.217	0.000
77	748	ALA	0	0.007	-0.010	5.774	0.263	0.263	0.000	0.000	0.000	0.000
78	749	MET	0	-0.055	-0.012	2.740	-3.744	-0.900	0.875	-1.124	-2.596	0.011
79	750	GLY	0	0.038	0.020	4.763	-1.195	-1.182	0.000	-0.014	0.002	0.000
80	751	TRP	0	0.039	0.014	7.547	-0.374	-0.374	0.000	0.000	0.000	0.000
81	752	ARG	1	0.839	0.930	2.492	-16.351	-15.277	0.868	-0.681	-1.261	0.011
82	753	SER	0	-0.018	-0.020	7.196	-0.352	-0.352	0.000	0.000	0.000	0.000
83	754	PHE	0	-0.036	-0.003	9.851	-0.429	-0.429	0.000	0.000	0.000	0.000
84	755	THR	0	0.002	-0.016	12.303	-0.105	-0.105	0.000	0.000	0.000	0.000
85	756	ASN	0	-0.036	-0.003	10.408	-0.365	-0.365	0.000	0.000	0.000	0.000
86	757	VAL	0	-0.043	-0.013	11.519	-0.113	-0.113	0.000	0.000	0.000	0.000
87	758	ASN	0	0.000	0.008	14.282	-0.076	-0.076	0.000	0.000	0.000	0.000
88	759	SER	0	0.003	-0.002	12.185	-0.050	-0.050	0.000	0.000	0.000	0.000
89	760	ARG	1	0.942	0.981	13.261	-0.607	-0.607	0.000	0.000	0.000	0.000
90	761	MET	0	-0.050	-0.026	11.696	-0.187	-0.187	0.000	0.000	0.000	0.000
91	762	LEU	0	0.003	0.003	5.606	0.056	0.056	0.000	0.000	0.000	0.000
92	763	TYR	0	0.063	0.022	7.431	-0.289	-0.289	0.000	0.000	0.000	0.000
93	764	PHE	0	0.025	0.005	2.207	-3.091	-0.128	4.110	-1.680	-5.394	0.006
94	765	ALA	0	0.056	0.039	3.846	3.483	3.982	0.010	-0.089	-0.421	0.000
95	766	PRO	0	-0.010	0.001	6.586	-0.475	-0.475	0.000	0.000	0.000	0.000
96	767	ASP	-1	-0.734	-0.855	9.492	0.250	0.250	0.000	0.000	0.000	0.000
97	768	LEU	0	-0.027	-0.026	5.241	-0.529	-0.529	0.000	0.000	0.000	0.000
98	769	VAL	0	0.036	0.029	7.516	0.817	0.817	0.000	0.000	0.000	0.000
99	770	PHE	0	-0.004	-0.010	6.455	-0.487	-0.487	0.000	0.000	0.000	0.000
100	771	ASN	0	0.119	0.054	9.933	0.136	0.136	0.000	0.000	0.000	0.000
101	772	GLU	-1	-0.752	-0.888	11.970	0.332	0.332	0.000	0.000	0.000	0.000
102	773	TYR	0	0.010	0.011	13.663	-0.083	-0.083	0.000	0.000	0.000	0.000
103	774	ARG	1	0.849	0.892	10.042	-0.139	-0.139	0.000	0.000	0.000	0.000
104	775	MET	0	-0.036	-0.002	8.973	-0.178	-0.178	0.000	0.000	0.000	0.000
105	776	HIS	1	0.936	0.978	9.673	-0.039	-0.039	0.000	0.000	0.000	0.000
106	777	LYS	1	0.840	0.918	11.281	0.327	0.327	0.000	0.000	0.000	0.000
107	778	SER	0	0.053	0.022	5.886	-0.016	-0.016	0.000	0.000	0.000	0.000
108	779	ARG	1	0.877	0.934	6.247	0.261	0.261	0.000	0.000	0.000	0.000
109	780	MET	0	0.015	0.019	2.713	-1.880	-0.281	1.287	-0.464	-2.422	0.002
110	781	TYR	0	-0.019	-0.031	6.885	0.054	0.054	0.000	0.000	0.000	0.000
111	782	SER	0	0.026	0.000	9.750	0.063	0.063	0.000	0.000	0.000	0.000
112	783	GLN	0	0.110	0.050	5.719	-0.070	-0.070	0.000	0.000	0.000	0.000
113	784	CYS	0	-0.042	-0.030	6.492	0.056	0.056	0.000	0.000	0.000	0.000
114	785	VAL	0	-0.003	0.004	7.770	0.143	0.143	0.000	0.000	0.000	0.000
115	786	ARG	1	0.822	0.895	9.049	-0.303	-0.303	0.000	0.000	0.000	0.000
116	787	MET	0	0.007	0.005	3.501	-0.888	0.010	0.148	-0.192	-0.854	0.000
117	788	ARG	1	0.896	0.947	7.566	-0.424	-0.424	0.000	0.000	0.000	0.000
118	789	HIS	1	0.918	0.951	10.325	-0.526	-0.526	0.000	0.000	0.000	0.000
119	790	LEU	0	0.024	0.030	7.737	-0.019	-0.019	0.000	0.000	0.000	0.000
120	791	SER	0	0.063	0.004	9.424	0.117	0.117	0.000	0.000	0.000	0.000
121	792	GLN	0	-0.077	-0.033	11.110	-0.047	-0.047	0.000	0.000	0.000	0.000
122	793	GLU	-1	-0.885	-0.944	14.472	0.453	0.453	0.000	0.000	0.000	0.000
123	794	PHE	0	-0.040	-0.002	9.916	-0.057	-0.057	0.000	0.000	0.000	0.000
124	795	GLY	0	-0.004	-0.006	15.242	-0.047	-0.047	0.000	0.000	0.000	0.000
125	796	TRP	0	-0.053	-0.026	16.921	-0.051	-0.051	0.000	0.000	0.000	0.000
126	797	LEU	0	0.012	0.007	17.847	-0.059	-0.059	0.000	0.000	0.000	0.000
127	798	GLN	0	-0.013	0.004	20.172	-0.036	-0.036	0.000	0.000	0.000	0.000
128	799	ILE	0	-0.055	-0.004	16.234	-0.046	-0.046	0.000	0.000	0.000	0.000
129	800	THR	0	0.008	-0.044	18.472	0.058	0.058	0.000	0.000	0.000	0.000
130	801	PRO	0	0.045	0.005	16.642	0.032	0.032	0.000	0.000	0.000	0.000
131	802	GLN	0	0.034	0.016	17.120	0.016	0.016	0.000	0.000	0.000	0.000
132	803	GLU	-1	-0.691	-0.808	18.934	0.405	0.405	0.000	0.000	0.000	0.000
133	804	PHE	0	0.031	0.023	9.679	-0.025	-0.025	0.000	0.000	0.000	0.000
134	805	LEU	0	0.030	0.030	14.118	-0.021	-0.021	0.000	0.000	0.000	0.000
135	806	CYS	0	-0.022	0.000	15.796	-0.065	-0.065	0.000	0.000	0.000	0.000
136	807	MET	0	-0.025	0.002	14.783	-0.076	-0.076	0.000	0.000	0.000	0.000
137	808	LYS	1	0.788	0.890	9.493	-0.867	-0.867	0.000	0.000	0.000	0.000
138	809	ALA	0	0.030	0.000	12.657	-0.129	-0.129	0.000	0.000	0.000	0.000
139	810	LEU	0	0.015	0.008	15.146	-0.089	-0.089	0.000	0.000	0.000	0.000
140	811	LEU	0	0.002	0.015	9.539	-0.062	-0.062	0.000	0.000	0.000	0.000
141	812	LEU	0	-0.029	0.010	12.272	-0.121	-0.121	0.000	0.000	0.000	0.000
142	813	PHE	0	-0.023	-0.003	13.299	-0.072	-0.072	0.000	0.000	0.000	0.000
143	814	SER	0	-0.014	-0.023	14.189	0.059	0.059	0.000	0.000	0.000	0.000
144	815	ILE	0	-0.043	-0.015	12.004	0.011	0.011	0.000	0.000	0.000	0.000
145	816	ILE	0	0.027	0.021	15.360	-0.049	-0.049	0.000	0.000	0.000	0.000
146	817	PRO	0	0.016	0.000	18.167	0.014	0.014	0.000	0.000	0.000	0.000
147	818	VAL	0	-0.028	-0.009	20.045	0.014	0.014	0.000	0.000	0.000	0.000
148	819	ASP	-1	-0.905	-0.951	22.552	-0.088	-0.088	0.000	0.000	0.000	0.000
149	820	GLY	0	-0.048	-0.010	23.563	0.005	0.005	0.000	0.000	0.000	0.000
150	821	LEU	0	-0.079	-0.045	19.400	-0.023	-0.023	0.000	0.000	0.000	0.000
151	822	LYS	1	0.887	0.933	23.522	0.250	0.250	0.000	0.000	0.000	0.000
152	823	ASN	0	-0.056	-0.037	25.296	0.026	0.026	0.000	0.000	0.000	0.000
153	824	GLN	0	0.072	0.051	22.683	-0.020	-0.020	0.000	0.000	0.000	0.000
154	825	LYS	1	1.005	0.998	25.979	0.054	0.054	0.000	0.000	0.000	0.000
155	826	PHE	0	0.061	0.026	26.087	0.008	0.008	0.000	0.000	0.000	0.000
156	827	PHE	0	0.000	-0.006	18.302	0.006	0.006	0.000	0.000	0.000	0.000
157	828	ASP	-1	-0.848	-0.933	23.174	-0.029	-0.029	0.000	0.000	0.000	0.000
158	829	GLU	-1	-0.940	-0.961	25.177	0.006	0.006	0.000	0.000	0.000	0.000
159	830	LEU	0	0.018	0.014	21.266	0.019	0.019	0.000	0.000	0.000	0.000
160	831	ARG	1	0.927	0.970	18.354	-0.005	-0.005	0.000	0.000	0.000	0.000
161	832	MET	0	-0.007	-0.007	22.196	0.030	0.030	0.000	0.000	0.000	0.000
162	833	ASN	0	-0.027	-0.017	25.141	0.029	0.029	0.000	0.000	0.000	0.000
163	834	TYR	0	0.042	0.003	19.222	0.018	0.018	0.000	0.000	0.000	0.000
164	835	ILE	0	-0.004	0.006	21.839	0.036	0.036	0.000	0.000	0.000	0.000
165	836	LYS	1	0.981	0.983	23.103	-0.053	-0.053	0.000	0.000	0.000	0.000
166	837	GLU	-1	-0.869	-0.920	22.794	0.174	0.174	0.000	0.000	0.000	0.000
167	838	LEU	0	-0.028	-0.012	19.233	0.028	0.028	0.000	0.000	0.000	0.000
168	839	ASP	-1	-0.937	-0.966	22.468	0.181	0.181	0.000	0.000	0.000	0.000
169	840	ARG	1	0.956	0.986	25.906	-0.188	-0.188	0.000	0.000	0.000	0.000
170	841	ILE	0	-0.036	-0.035	22.063	0.005	0.005	0.000	0.000	0.000	0.000
171	842	ILE	0	-0.002	0.018	22.558	0.021	0.021	0.000	0.000	0.000	0.000
172	843	ALA	0	0.025	-0.012	25.981	-0.002	-0.002	0.000	0.000	0.000	0.000
173	844	CYS	1	0.685	0.838	27.760	-0.202	-0.202	0.000	0.000	0.000	0.000
174	845	LYS	1	1.011	0.993	25.673	-0.282	-0.282	0.000	0.000	0.000	0.000
175	846	ARG	1	0.897	0.940	23.805	-0.332	-0.332	0.000	0.000	0.000	0.000
176	847	LYS	1	0.955	0.979	31.246	-0.160	-0.160	0.000	0.000	0.000	0.000
177	848	ASN	-1	-0.714	-0.838	32.846	0.168	0.168	0.000	0.000	0.000	0.000
178	849	PRO	1	0.812	0.867	35.066	-0.147	-0.147	0.000	0.000	0.000	0.000
179	850	THR	0	0.022	0.025	33.548	-0.003	-0.003	0.000	0.000	0.000	0.000
180	851	SER	0	0.043	0.031	29.297	0.009	0.009	0.000	0.000	0.000	0.000
181	852	CYS	0	-0.055	-0.023	28.623	0.013	0.013	0.000	0.000	0.000	0.000
182	853	SER	0	0.037	0.039	29.048	-0.005	-0.005	0.000	0.000	0.000	0.000
183	854	ARG	1	0.991	0.977	27.885	-0.188	-0.188	0.000	0.000	0.000	0.000
184	855	ARG	1	0.774	0.847	21.718	-0.408	-0.408	0.000	0.000	0.000	0.000
185	856	PHE	0	0.059	0.032	23.405	0.023	0.023	0.000	0.000	0.000	0.000
186	857	TYR	0	-0.030	-0.023	23.085	0.007	0.007	0.000	0.000	0.000	0.000
187	858	GLN	0	0.014	-0.001	21.742	0.003	0.003	0.000	0.000	0.000	0.000
188	859	LEU	0	0.036	0.016	18.317	0.021	0.021	0.000	0.000	0.000	0.000
189	860	THR	0	-0.009	-0.013	17.893	0.007	0.007	0.000	0.000	0.000	0.000
190	861	LYS	1	0.923	0.973	18.651	-0.214	-0.214	0.000	0.000	0.000	0.000
191	862	LEU	0	0.024	0.022	14.184	-0.011	-0.011	0.000	0.000	0.000	0.000
192	863	LEU	0	0.019	0.036	13.686	0.022	0.022	0.000	0.000	0.000	0.000
193	864	ASP	-1	-0.786	-0.893	13.874	0.115	0.115	0.000	0.000	0.000	0.000
194	865	SER	0	-0.088	-0.086	13.907	-0.009	-0.009	0.000	0.000	0.000	0.000
195	866	VAL	0	0.014	0.005	8.392	0.014	0.014	0.000	0.000	0.000	0.000
196	867	GLN	0	0.032	0.047	9.469	-0.151	-0.151	0.000	0.000	0.000	0.000
197	868	PRO	0	-0.001	0.000	10.962	-0.036	-0.036	0.000	0.000	0.000	0.000
198	869	ILE	0	0.016	0.010	6.326	0.050	0.050	0.000	0.000	0.000	0.000
199	870	ALA	0	0.017	0.002	6.271	-0.014	-0.014	0.000	0.000	0.000	0.000
200	871	ARG	1	0.872	0.926	6.897	0.019	0.019	0.000	0.000	0.000	0.000
201	872	GLU	-1	-0.835	-0.921	7.855	0.491	0.491	0.000	0.000	0.000	0.000
202	873	LEU	0	-0.009	-0.005	2.176	-1.296	-0.439	3.237	-0.611	-3.484	0.001
203	874	HIS	0	-0.054	-0.021	3.813	0.126	0.744	0.007	-0.192	-0.434	-0.001
204	875	GLN	0	0.019	-0.003	5.910	0.378	0.378	0.000	0.000	0.000	0.000
205	876	PHE	0	-0.001	0.003	2.392	-1.311	-0.383	1.119	-0.333	-1.714	0.001
206	877	THR	0	0.004	-0.035	1.701	-11.039	-18.007	19.687	-5.998	-6.721	0.023
207	878	PHE	0	0.018	0.012	3.240	-1.186	-1.030	0.065	0.228	-0.449	0.000
208	879	ASP	-1	-0.867	-0.939	7.006	0.421	0.421	0.000	0.000	0.000	0.000
209	880	LEU	0	-0.145	-0.076	3.101	-2.206	-0.868	0.132	-0.547	-0.923	0.005
210	881	LEU	0	0.020	0.002	6.243	-0.737	-0.737	0.000	0.000	0.000	0.000
211	882	ILE	0	0.022	0.024	7.350	-0.420	-0.420	0.000	0.000	0.000	0.000
212	883	LYS	1	0.910	0.965	8.531	-0.620	-0.620	0.000	0.000	0.000	0.000
213	884	SER	0	-0.034	-0.012	7.853	-0.133	-0.133	0.000	0.000	0.000	0.000
214	885	HIS	1	0.971	0.953	9.637	0.431	0.431	0.000	0.000	0.000	0.000
215	886	MET	0	-0.003	0.005	13.166	-0.024	-0.024	0.000	0.000	0.000	0.000
216	887	VAL	0	-0.104	-0.045	9.195	0.034	0.034	0.000	0.000	0.000	0.000
217	888	SER	0	-0.007	0.003	11.630	-0.044	-0.044	0.000	0.000	0.000	0.000
218	889	VAL	0	-0.027	-0.006	4.988	-0.083	-0.083	0.000	0.000	0.000	0.000
219	890	ASP	-1	-0.885	-0.934	8.076	-1.548	-1.548	0.000	0.000	0.000	0.000
220	891	PHE	0	-0.020	-0.031	3.257	-3.416	-2.336	0.064	-0.350	-0.795	0.000
221	892	PRO	0	0.009	0.013	5.971	0.565	0.565	0.000	0.000	0.000	0.000
222	893	GLU	-1	-0.902	-0.941	8.953	-1.223	-1.223	0.000	0.000	0.000	0.000
223	894	MET	0	0.053	0.011	10.761	0.170	0.170	0.000	0.000	0.000	0.000
224	895	MET	0	-0.031	-0.004	2.791	-1.292	-0.057	0.354	-0.217	-1.373	-0.001
225	896	ALA	0	0.010	0.012	6.939	0.486	0.486	0.000	0.000	0.000	0.000
226	897	GLU	-1	-0.921	-0.930	8.667	-0.498	-0.498	0.000	0.000	0.000	0.000
227	898	ILE	0	0.020	-0.004	7.668	0.285	0.285	0.000	0.000	0.000	0.000
228	899	ILE	0	-0.045	-0.038	3.839	0.083	0.333	0.001	-0.023	-0.229	0.000
229	900	SER	0	0.005	-0.011	7.427	0.322	0.322	0.000	0.000	0.000	0.000
230	901	VAL	0	0.004	0.007	10.941	0.102	0.102	0.000	0.000	0.000	0.000
231	902	GLN	0	0.028	0.024	10.716	0.168	0.168	0.000	0.000	0.000	0.000
232	903	VAL	0	0.001	0.017	6.542	0.055	0.055	0.000	0.000	0.000	0.000
233	904	PRO	0	0.050	0.024	9.850	0.101	0.101	0.000	0.000	0.000	0.000
234	905	LYS	1	0.860	0.938	12.555	0.350	0.350	0.000	0.000	0.000	0.000
235	906	ILE	0	-0.013	0.001	10.280	0.020	0.020	0.000	0.000	0.000	0.000
236	907	LEU	0	-0.086	-0.038	8.993	0.026	0.026	0.000	0.000	0.000	0.000
237	908	SER	0	-0.044	-0.018	13.057	0.010	0.010	0.000	0.000	0.000	0.000
238	909	GLY	0	-0.015	-0.004	16.066	-0.002	-0.002	0.000	0.000	0.000	0.000
239	910	LYS	1	0.973	0.984	17.758	0.134	0.134	0.000	0.000	0.000	0.000
240	911	VAL	0	-0.013	0.004	14.802	-0.011	-0.011	0.000	0.000	0.000	0.000
241	912	LYS	1	0.930	0.958	16.020	0.031	0.031	0.000	0.000	0.000	0.000
242	913	PRO	0	-0.011	-0.009	13.840	-0.019	-0.019	0.000	0.000	0.000	0.000
243	914	ILE	0	-0.033	0.002	16.094	0.018	0.018	0.000	0.000	0.000	0.000
244	915	TYR	0	-0.033	-0.016	15.854	0.014	0.014	0.000	0.000	0.000	0.000
245	916	PHE	0	-0.072	-0.047	18.519	-0.006	-0.006	0.000	0.000	0.000	0.000
246	917	HIS	0	-0.035	-0.011	21.175	-0.061	-0.061	0.000	0.000	0.000	0.000
247	918	WAT	0	-0.020	-0.059	14.346	-0.044	-0.044	0.000	0.000	0.000	0.000
248	919	WAT	0	-0.025	-0.015	14.620	0.018	0.018	0.000	0.000	0.000	0.000
249	920	WAT	0	-0.023	-0.015	14.901	0.021	0.021	0.000	0.000	0.000	0.000
250	921	WAT	0	-0.035	-0.067	2.970	1.977	3.126	0.646	-0.745	-1.050	0.001
251	922	WAT	0	0.009	-0.017	7.342	-0.047	-0.047	0.000	0.000	0.000	0.000
252	923	WAT	0	0.020	0.043	14.300	-0.025	-0.025	0.000	0.000	0.000	0.000
253	924	WAT	0	-0.028	-0.024	19.242	0.010	0.010	0.000	0.000	0.000	0.000
254	925	WAT	0	0.021	0.009	16.435	0.026	0.026	0.000	0.000	0.000	0.000
255	926	WAT	0	-0.005	-0.011	8.828	0.039	0.039	0.000	0.000	0.000	0.000
256	927	WAT	0	0.001	-0.003	7.979	-0.041	-0.041	0.000	0.000	0.000	0.000
257	928	WAT	0	0.045	0.020	13.516	-0.004	-0.004	0.000	0.000	0.000	0.000
258	929	WAT	0	0.007	0.000	14.911	-0.018	-0.018	0.000	0.000	0.000	0.000
259	930	WAT	0	-0.030	-0.021	23.324	-0.006	-0.006	0.000	0.000	0.000	0.000
260	931	WAT	0	0.054	0.059	22.860	0.002	0.002	0.000	0.000	0.000	0.000
261	932	WAT	0	0.021	0.045	21.048	0.005	0.005	0.000	0.000	0.000	0.000
262	933	WAT	0	0.026	0.024	6.938	-0.182	-0.182	0.000	0.000	0.000	0.000
263	934	WAT	0	0.012	0.017	12.257	0.015	0.015	0.000	0.000	0.000	0.000
264	935	WAT	0	-0.013	-0.002	11.245	-0.005	-0.005	0.000	0.000	0.000	0.000
265	936	WAT	0	-0.034	-0.051	13.845	-0.045	-0.045	0.000	0.000	0.000	0.000
266	937	WAT	0	0.051	0.054	16.399	0.015	0.015	0.000	0.000	0.000	0.000
267	938	WAT	0	0.002	0.013	12.738	-0.041	-0.041	0.000	0.000	0.000	0.000
268	939	WAT	0	0.038	0.036	13.022	-0.018	-0.018	0.000	0.000	0.000	0.000
269	940	WAT	0	-0.025	-0.011	26.223	-0.003	-0.003	0.000	0.000	0.000	0.000
270	941	WAT	0	0.024	0.009	14.318	-0.011	-0.011	0.000	0.000	0.000	0.000
271	942	WAT	0	-0.038	-0.028	28.725	0.004	0.004	0.000	0.000	0.000	0.000
272	943	WAT	0	-0.044	-0.053	19.146	0.007	0.007	0.000	0.000	0.000	0.000
273	944	WAT	0	0.014	0.004	5.387	-0.629	-0.629	0.000	0.000	0.000	0.000
274	945	WAT	0	0.030	0.019	25.706	0.000	0.000	0.000	0.000	0.000	0.000
275	946	WAT	0	0.051	0.030	21.309	0.011	0.011	0.000	0.000	0.000	0.000
276	947	WAT	0	-0.035	-0.044	19.376	0.004	0.004	0.000	0.000	0.000	0.000
277	948	WAT	0	0.029	0.022	9.679	-0.029	-0.029	0.000	0.000	0.000	0.000
278	949	WAT	0	0.024	0.011	21.689	0.000	0.000	0.000	0.000	0.000	0.000
279	950	WAT	0	0.035	0.027	11.394	-0.007	-0.007	0.000	0.000	0.000	0.000
280	951	WAT	0	-0.011	-0.004	28.437	0.005	0.005	0.000	0.000	0.000	0.000
281	952	WAT	0	-0.017	-0.016	24.755	-0.007	-0.007	0.000	0.000	0.000	0.000
282	953	WAT	0	-0.019	-0.030	4.424	-0.029	0.022	0.000	-0.009	-0.042	0.000
283	954	WAT	0	0.039	0.026	13.599	-0.027	-0.027	0.000	0.000	0.000	0.000
284	955	WAT	0	0.015	0.009	25.096	-0.007	-0.007	0.000	0.000	0.000	0.000
285	956	WAT	0	0.023	0.014	16.385	0.021	0.021	0.000	0.000	0.000	0.000
286	957	WAT	0	0.063	0.046	10.588	0.027	0.027	0.000	0.000	0.000	0.000
287	958	WAT	0	0.004	-0.017	10.001	0.020	0.020	0.000	0.000	0.000	0.000
288	959	WAT	0	0.044	0.022	12.274	0.031	0.031	0.000	0.000	0.000	0.000
289	960	WAT	0	-0.017	-0.025	16.039	0.027	0.027	0.000	0.000	0.000	0.000
290	961	WAT	0	-0.051	-0.055	9.140	0.045	0.045	0.000	0.000	0.000	0.000
291	962	WAT	0	0.024	0.018	11.399	-0.029	-0.029	0.000	0.000	0.000	0.000
292	963	WAT	0	-0.035	-0.021	27.437	-0.005	-0.005	0.000	0.000	0.000	0.000
293	964	WAT	0	0.036	0.040	28.057	0.005	0.005	0.000	0.000	0.000	0.000
294	965	WAT	0	-0.026	-0.025	22.751	-0.013	-0.013	0.000	0.000	0.000	0.000
295	966	WAT	0	0.002	-0.029	10.726	0.045	0.045	0.000	0.000	0.000	0.000
296	967	WAT	0	0.027	0.019	9.516	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #297(:968:DHT)