FMO DATABASE

FMODB ID: PG581

Calculation Name: 4K7A-A-Xray16

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: 5-alpha-dihydrotestosterone

ligand 3-letter code: DHT

PDB ID: 4K7A

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	311
LigandCharge	DHT=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3812444.668373
FMO2-HF: Nuclear repulsion	3704186.075215
FMO2-HF: Total energy	-108258.593158
FMO2-MP2: Total energy	-108565.640089

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.
-91.371	-64.552	70.834	-28.125	-69.528	0.025

Interactive mode: IFIE and PIEDA for fragment #311(:982:DHT)

Summations of interaction energy for fragment #311(:982: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.
-91.371	-64.552	70.834	-28.125	-69.528	-0.025

Interaction energy analysis for fragmet #311(:982:DHT)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.047

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	0.061	-0.002	26.955	0.000	0.000	0.000	0.000	0.000	0.000
2	673	PHE	0	0.000	0.005	20.597	0.011	0.011	0.000	0.000	0.000	0.000
3	674	LEU	0	0.014	0.001	21.570	0.013	0.013	0.000	0.000	0.000	0.000
4	675	ASN	0	0.055	0.030	21.843	0.037	0.037	0.000	0.000	0.000	0.000
5	676	VAL	0	0.024	0.019	20.513	0.015	0.015	0.000	0.000	0.000	0.000
6	677	LEU	0	-0.009	-0.001	17.490	0.013	0.013	0.000	0.000	0.000	0.000
7	678	GLU	-1	-0.917	-0.956	17.285	0.413	0.413	0.000	0.000	0.000	0.000
8	679	ALA	0	-0.014	0.001	18.128	0.036	0.036	0.000	0.000	0.000	0.000
9	680	ILE	0	-0.067	-0.027	16.333	-0.006	-0.006	0.000	0.000	0.000	0.000
10	681	GLU	-1	-0.799	-0.885	11.346	1.095	1.095	0.000	0.000	0.000	0.000
11	682	PRO	0	-0.085	-0.031	9.971	-0.056	-0.056	0.000	0.000	0.000	0.000
12	683	GLY	0	0.035	0.022	11.540	0.181	0.181	0.000	0.000	0.000	0.000
13	684	VAL	0	-0.042	-0.028	9.662	0.250	0.250	0.000	0.000	0.000	0.000
14	685	VAL	0	-0.036	-0.006	6.321	-0.550	-0.550	0.000	0.000	0.000	0.000
15	686	CYS	0	-0.027	-0.009	6.986	0.819	0.819	0.000	0.000	0.000	0.000
16	687	ALA	0	-0.015	-0.041	6.143	-0.352	-0.352	0.000	0.000	0.000	0.000
17	688	GLY	0	-0.023	-0.005	7.385	-0.521	-0.521	0.000	0.000	0.000	0.000
18	689	HIS	1	0.786	0.887	9.331	1.049	1.049	0.000	0.000	0.000	0.000
19	690	ASP	-1	-0.712	-0.825	11.205	-0.284	-0.284	0.000	0.000	0.000	0.000
20	691	ASN	0	-0.110	-0.088	12.345	0.001	0.001	0.000	0.000	0.000	0.000
21	692	ASN	0	-0.032	0.000	15.658	0.121	0.121	0.000	0.000	0.000	0.000
22	693	GLN	0	-0.007	0.020	14.067	-0.068	-0.068	0.000	0.000	0.000	0.000
23	694	PRO	0	0.009	0.004	16.791	0.000	0.000	0.000	0.000	0.000	0.000
24	695	ASP	-1	-0.809	-0.917	13.284	-0.517	-0.517	0.000	0.000	0.000	0.000
25	696	SER	0	-0.033	-0.032	12.179	0.045	0.045	0.000	0.000	0.000	0.000
26	697	PHE	0	0.009	-0.010	6.328	-0.265	-0.265	0.000	0.000	0.000	0.000
27	698	ALA	0	0.064	0.031	7.965	-0.337	-0.337	0.000	0.000	0.000	0.000
28	699	ALA	0	0.047	0.041	8.920	-0.436	-0.436	0.000	0.000	0.000	0.000
29	700	LEU	0	-0.021	-0.002	7.647	-0.405	-0.405	0.000	0.000	0.000	0.000
30	701	LEU	0	0.004	0.002	2.543	-2.593	-1.258	1.021	-0.475	-1.881	0.001
31	702	SER	0	0.067	0.045	4.381	-3.199	-2.925	0.000	-0.033	-0.241	0.000
32	703	SER	0	0.007	0.016	6.444	-0.125	-0.125	0.000	0.000	0.000	0.000
33	704	LEU	0	-0.015	-0.007	2.074	-3.747	-0.983	4.006	-1.163	-5.607	0.004
34	705	ASN	0	-0.002	0.020	1.609	-27.245	-31.572	22.864	-10.137	-8.401	-0.087
35	706	GLU	-1	-0.786	-0.888	3.293	-1.473	-1.807	0.031	0.701	-0.398	-0.001
36	707	LEU	0	-0.047	-0.023	1.921	-1.531	-0.993	4.198	-1.169	-3.566	0.001
37	708	GLY	0	-0.014	-0.013	2.271	-1.722	0.231	1.502	-1.568	-1.887	0.002
38	709	GLU	-1	-0.777	-0.897	2.941	0.436	-0.506	0.152	1.251	-0.461	-0.001
39	710	ARG	1	0.861	0.932	6.317	2.475	2.475	0.000	0.000	0.000	0.000
40	711	GLN	0	-0.038	-0.057	2.276	0.615	1.906	2.248	-1.056	-2.482	0.003
41	712	LEU	0	0.013	0.023	5.510	0.716	0.716	0.000	0.000	0.000	0.000
42	713	VAL	0	0.032	0.027	7.415	0.555	0.555	0.000	0.000	0.000	0.000
43	714	HIS	1	0.903	0.938	8.374	0.265	0.265	0.000	0.000	0.000	0.000
44	715	VAL	0	0.009	0.015	6.573	0.223	0.223	0.000	0.000	0.000	0.000
45	716	VAL	0	0.010	0.007	9.481	0.138	0.138	0.000	0.000	0.000	0.000
46	717	LYS	1	0.922	0.956	12.553	0.381	0.381	0.000	0.000	0.000	0.000
47	718	TRP	0	-0.006	-0.015	11.738	0.025	0.025	0.000	0.000	0.000	0.000
48	719	ALA	0	0.004	0.000	13.018	0.020	0.020	0.000	0.000	0.000	0.000
49	720	LYS	1	0.885	0.936	14.751	0.343	0.343	0.000	0.000	0.000	0.000
50	721	ALA	0	-0.024	0.010	17.120	0.001	0.001	0.000	0.000	0.000	0.000
51	722	LEU	0	0.022	0.024	15.496	0.040	0.040	0.000	0.000	0.000	0.000
52	723	PRO	0	-0.019	0.011	19.184	-0.033	-0.033	0.000	0.000	0.000	0.000
53	724	GLY	0	0.075	0.026	22.061	0.001	0.001	0.000	0.000	0.000	0.000
54	725	PHE	0	0.020	0.010	16.669	-0.028	-0.028	0.000	0.000	0.000	0.000
55	726	ARG	1	0.910	0.944	20.969	0.089	0.089	0.000	0.000	0.000	0.000
56	727	ASN	0	-0.044	-0.010	23.820	0.005	0.005	0.000	0.000	0.000	0.000
57	728	LEU	0	-0.016	0.011	19.590	-0.002	-0.002	0.000	0.000	0.000	0.000
58	729	HIS	1	0.875	0.966	23.685	0.116	0.116	0.000	0.000	0.000	0.000
59	730	VAL	0	0.052	0.011	22.321	-0.013	-0.013	0.000	0.000	0.000	0.000
60	731	ASP	-1	-0.852	-0.957	20.975	-0.205	-0.205	0.000	0.000	0.000	0.000
61	732	ASP	-1	-0.702	-0.841	19.681	-0.143	-0.143	0.000	0.000	0.000	0.000
62	733	GLN	0	-0.064	-0.022	18.433	0.005	0.005	0.000	0.000	0.000	0.000
63	734	MET	0	0.010	0.002	14.185	0.003	0.003	0.000	0.000	0.000	0.000
64	735	ALA	0	0.025	0.025	14.592	-0.062	-0.062	0.000	0.000	0.000	0.000
65	736	VAL	0	0.037	0.012	14.267	-0.041	-0.041	0.000	0.000	0.000	0.000
66	737	ILE	0	-0.001	0.009	10.762	-0.011	-0.011	0.000	0.000	0.000	0.000
67	738	GLN	0	0.013	0.003	10.123	-0.049	-0.049	0.000	0.000	0.000	0.000
68	739	TYR	0	-0.018	-0.011	10.263	-0.048	-0.048	0.000	0.000	0.000	0.000
69	740	SER	0	-0.008	-0.020	10.019	0.014	0.014	0.000	0.000	0.000	0.000
70	741	TRP	0	-0.009	0.048	2.320	-2.042	-0.270	0.984	-0.381	-2.375	0.001
71	742	MET	0	0.007	0.024	2.233	-3.577	-1.830	3.031	-0.691	-4.087	0.001
72	743	GLY	0	0.036	0.010	4.521	-0.315	-0.113	0.000	-0.018	-0.183	0.000
73	744	LEU	0	0.011	0.006	6.588	0.339	0.339	0.000	0.000	0.000	0.000
74	745	MET	0	-0.040	0.006	2.166	-2.225	-1.462	5.525	-1.176	-5.111	-0.002
75	746	VAL	0	0.034	0.023	2.819	0.710	2.976	0.693	-0.658	-2.301	-0.005
76	747	PHE	0	-0.015	-0.013	3.848	0.783	0.986	0.004	0.019	-0.227	0.000
77	748	ALA	0	-0.003	-0.011	5.844	0.204	0.204	0.000	0.000	0.000	0.000
78	749	MET	0	-0.045	-0.004	2.731	-4.117	-1.101	1.079	-1.234	-2.861	0.012
79	750	GLY	0	0.026	0.001	4.741	-1.043	-1.011	0.000	-0.016	-0.016	0.000
80	751	TRP	0	0.066	0.030	7.276	-0.417	-0.417	0.000	0.000	0.000	0.000
81	752	ARG	1	0.780	0.877	2.302	-15.307	-14.977	1.943	-0.711	-1.561	0.012
82	753	SER	0	0.010	0.002	6.946	-0.554	-0.554	0.000	0.000	0.000	0.000
83	754	PHE	0	-0.015	0.020	9.581	-0.403	-0.403	0.000	0.000	0.000	0.000
84	755	THR	0	-0.026	-0.022	11.865	-0.176	-0.176	0.000	0.000	0.000	0.000
85	756	ASN	0	-0.053	-0.022	10.629	0.118	0.118	0.000	0.000	0.000	0.000
86	757	VAL	0	-0.001	0.002	11.694	-0.144	-0.144	0.000	0.000	0.000	0.000
87	758	ASN	0	-0.005	0.014	14.462	-0.114	-0.114	0.000	0.000	0.000	0.000
88	759	SER	0	0.005	-0.015	11.968	-0.041	-0.041	0.000	0.000	0.000	0.000
89	760	ARG	1	0.922	0.972	13.047	-0.523	-0.523	0.000	0.000	0.000	0.000
90	761	MET	0	-0.061	-0.033	11.704	-0.186	-0.186	0.000	0.000	0.000	0.000
91	762	LEU	0	0.013	0.013	5.463	0.093	0.093	0.000	0.000	0.000	0.000
92	763	TYR	0	0.033	0.008	7.209	-0.439	-0.439	0.000	0.000	0.000	0.000
93	764	PHE	0	0.020	-0.004	2.228	-3.552	-0.119	2.947	-1.547	-4.834	0.005
94	765	ALA	0	0.085	0.066	3.826	2.868	3.460	0.011	-0.102	-0.502	0.000
95	766	PRO	0	-0.009	-0.007	6.498	-0.501	-0.501	0.000	0.000	0.000	0.000
96	767	ASP	-1	-0.719	-0.839	9.125	-0.195	-0.195	0.000	0.000	0.000	0.000
97	768	LEU	0	-0.024	-0.014	5.132	-0.533	-0.533	0.000	0.000	0.000	0.000
98	769	VAL	0	0.034	0.021	7.444	0.659	0.659	0.000	0.000	0.000	0.000
99	770	PHE	0	-0.011	-0.024	6.418	-0.430	-0.430	0.000	0.000	0.000	0.000
100	771	ASN	0	0.110	0.043	9.998	0.120	0.120	0.000	0.000	0.000	0.000
101	772	GLU	-1	-0.821	-0.949	12.085	0.187	0.187	0.000	0.000	0.000	0.000
102	773	TYR	0	-0.014	0.013	13.675	-0.066	-0.066	0.000	0.000	0.000	0.000
103	774	ARG	1	0.827	0.921	10.337	0.070	0.070	0.000	0.000	0.000	0.000
104	775	MET	0	-0.030	-0.010	9.020	-0.142	-0.142	0.000	0.000	0.000	0.000
105	776	HIS	1	0.942	0.978	9.513	-0.016	-0.016	0.000	0.000	0.000	0.000
106	777	LYS	1	0.887	0.941	11.445	0.349	0.349	0.000	0.000	0.000	0.000
107	778	SER	0	-0.025	-0.010	6.014	-0.029	-0.029	0.000	0.000	0.000	0.000
108	779	ARG	1	0.898	0.954	6.244	0.188	0.188	0.000	0.000	0.000	0.000
109	780	MET	0	0.032	0.033	2.888	-1.369	-0.312	1.918	-0.550	-2.425	0.000
110	781	TYR	0	-0.023	-0.042	6.863	0.043	0.043	0.000	0.000	0.000	0.000
111	782	SER	0	0.052	0.030	9.890	0.039	0.039	0.000	0.000	0.000	0.000
112	783	GLN	0	0.090	0.040	5.743	-0.089	-0.089	0.000	0.000	0.000	0.000
113	784	CYS	0	-0.029	-0.021	6.283	0.023	0.023	0.000	0.000	0.000	0.000
114	785	VAL	0	0.032	0.019	7.685	0.143	0.143	0.000	0.000	0.000	0.000
115	786	ARG	1	0.807	0.896	8.962	-0.349	-0.349	0.000	0.000	0.000	0.000
116	787	MET	0	0.012	0.016	3.483	-0.881	-0.017	0.211	-0.203	-0.872	0.000
117	788	ARG	1	0.959	0.997	7.450	-0.376	-0.376	0.000	0.000	0.000	0.000
118	789	HIS	1	0.854	0.933	10.143	-0.442	-0.442	0.000	0.000	0.000	0.000
119	790	LEU	0	0.028	0.015	7.974	-0.031	-0.031	0.000	0.000	0.000	0.000
120	791	SER	0	0.032	-0.008	9.279	0.099	0.099	0.000	0.000	0.000	0.000
121	792	GLN	0	-0.077	-0.041	10.938	-0.060	-0.060	0.000	0.000	0.000	0.000
122	793	GLU	-1	-0.842	-0.913	14.156	0.408	0.408	0.000	0.000	0.000	0.000
123	794	PHE	0	-0.033	-0.002	9.695	-0.059	-0.059	0.000	0.000	0.000	0.000
124	795	GLY	0	0.007	0.005	15.157	-0.044	-0.044	0.000	0.000	0.000	0.000
125	796	TRP	0	-0.041	-0.027	16.799	-0.042	-0.042	0.000	0.000	0.000	0.000
126	797	LEU	0	-0.008	0.003	17.723	-0.051	-0.051	0.000	0.000	0.000	0.000
127	798	GLN	0	-0.015	-0.012	20.041	-0.032	-0.032	0.000	0.000	0.000	0.000
128	799	ILE	0	-0.054	-0.008	15.761	-0.031	-0.031	0.000	0.000	0.000	0.000
129	800	THR	0	0.039	-0.003	18.413	0.049	0.049	0.000	0.000	0.000	0.000
130	801	PRO	0	0.032	-0.001	16.846	0.030	0.030	0.000	0.000	0.000	0.000
131	802	GLN	0	0.048	0.015	17.219	0.039	0.039	0.000	0.000	0.000	0.000
132	803	GLU	-1	-0.731	-0.823	18.824	0.396	0.396	0.000	0.000	0.000	0.000
133	804	PHE	0	0.004	-0.005	10.096	-0.001	-0.001	0.000	0.000	0.000	0.000
134	805	LEU	0	0.022	0.024	13.978	0.004	0.004	0.000	0.000	0.000	0.000
135	806	CYS	0	0.015	0.009	15.519	-0.049	-0.049	0.000	0.000	0.000	0.000
136	807	MET	0	-0.034	0.004	14.503	-0.054	-0.054	0.000	0.000	0.000	0.000
137	808	LYS	1	0.816	0.903	9.172	-0.902	-0.902	0.000	0.000	0.000	0.000
138	809	ALA	0	-0.009	-0.013	12.396	-0.094	-0.094	0.000	0.000	0.000	0.000
139	810	LEU	0	0.008	-0.013	15.136	-0.073	-0.073	0.000	0.000	0.000	0.000
140	811	LEU	0	-0.056	-0.007	9.340	-0.046	-0.046	0.000	0.000	0.000	0.000
141	812	LEU	0	-0.010	0.014	11.991	-0.081	-0.081	0.000	0.000	0.000	0.000
142	813	PHE	0	-0.018	0.017	13.209	-0.067	-0.067	0.000	0.000	0.000	0.000
143	814	SER	0	-0.022	-0.031	14.113	0.018	0.018	0.000	0.000	0.000	0.000
144	815	ILE	0	-0.058	-0.033	11.825	0.014	0.014	0.000	0.000	0.000	0.000
145	816	ILE	0	0.014	0.019	15.250	-0.041	-0.041	0.000	0.000	0.000	0.000
146	817	PRO	0	0.018	0.003	17.945	0.018	0.018	0.000	0.000	0.000	0.000
147	818	VAL	0	-0.032	-0.020	19.870	0.012	0.012	0.000	0.000	0.000	0.000
148	819	ASP	-1	-0.928	-0.954	22.414	-0.038	-0.038	0.000	0.000	0.000	0.000
149	820	GLY	0	-0.042	-0.009	23.538	-0.001	-0.001	0.000	0.000	0.000	0.000
150	821	LEU	0	-0.061	-0.036	19.458	-0.017	-0.017	0.000	0.000	0.000	0.000
151	822	LYS	1	0.949	0.976	23.554	0.124	0.124	0.000	0.000	0.000	0.000
152	823	ASN	0	-0.123	-0.069	25.173	0.017	0.017	0.000	0.000	0.000	0.000
153	824	GLN	0	0.038	0.029	23.502	-0.013	-0.013	0.000	0.000	0.000	0.000
154	825	LYS	1	0.997	0.995	26.031	0.019	0.019	0.000	0.000	0.000	0.000
155	826	PHE	0	0.014	0.018	25.927	0.007	0.007	0.000	0.000	0.000	0.000
156	827	PHE	0	0.035	0.011	18.196	0.009	0.009	0.000	0.000	0.000	0.000
157	828	ASP	-1	-0.854	-0.926	23.062	0.029	0.029	0.000	0.000	0.000	0.000
158	829	GLU	-1	-0.933	-0.953	25.256	0.061	0.061	0.000	0.000	0.000	0.000
159	830	LEU	0	0.003	0.013	21.163	0.015	0.015	0.000	0.000	0.000	0.000
160	831	ARG	1	0.883	0.927	18.696	-0.076	-0.076	0.000	0.000	0.000	0.000
161	832	MET	0	-0.008	0.001	22.061	0.027	0.027	0.000	0.000	0.000	0.000
162	833	ASN	0	-0.015	-0.015	25.277	0.011	0.011	0.000	0.000	0.000	0.000
163	834	TYR	0	0.058	0.015	19.135	0.016	0.016	0.000	0.000	0.000	0.000
164	835	ILE	0	-0.008	0.006	21.502	0.034	0.034	0.000	0.000	0.000	0.000
165	836	LYS	1	0.982	0.987	22.926	-0.109	-0.109	0.000	0.000	0.000	0.000
166	837	GLU	-1	-0.941	-0.975	22.805	0.186	0.186	0.000	0.000	0.000	0.000
167	838	LEU	0	-0.003	0.003	19.209	0.020	0.020	0.000	0.000	0.000	0.000
168	839	ASP	-1	-0.906	-0.956	22.272	0.196	0.196	0.000	0.000	0.000	0.000
169	840	ARG	1	0.898	0.938	25.640	-0.166	-0.166	0.000	0.000	0.000	0.000
170	841	ILE	0	-0.068	-0.023	21.306	-0.002	-0.002	0.000	0.000	0.000	0.000
171	842	ILE	0	0.010	0.030	22.680	0.017	0.017	0.000	0.000	0.000	0.000
172	843	ALA	0	0.035	0.007	25.752	-0.005	-0.005	0.000	0.000	0.000	0.000
173	844	CYS	0	-0.022	-0.003	28.859	-0.020	-0.020	0.000	0.000	0.000	0.000
174	845	LYS	1	0.904	0.939	30.690	-0.182	-0.182	0.000	0.000	0.000	0.000
175	846	ARG	1	0.831	0.908	26.466	-0.261	-0.261	0.000	0.000	0.000	0.000
176	847	LYS	1	0.928	0.962	33.031	-0.127	-0.127	0.000	0.000	0.000	0.000
177	848	ASN	0	0.080	0.034	32.607	0.008	0.008	0.000	0.000	0.000	0.000
178	849	PRO	0	-0.021	0.015	33.882	-0.006	-0.006	0.000	0.000	0.000	0.000
179	850	THR	0	0.053	0.017	33.470	0.004	0.004	0.000	0.000	0.000	0.000
180	851	SER	0	0.021	0.005	31.398	0.011	0.011	0.000	0.000	0.000	0.000
181	852	CYS	0	0.006	0.000	29.284	-0.003	-0.003	0.000	0.000	0.000	0.000
182	853	SER	0	-0.027	0.011	28.362	0.004	0.004	0.000	0.000	0.000	0.000
183	854	ARG	1	1.023	1.002	27.662	-0.180	-0.180	0.000	0.000	0.000	0.000
184	855	ARG	1	0.795	0.868	21.498	-0.379	-0.379	0.000	0.000	0.000	0.000
185	856	PHE	0	0.090	0.047	23.276	0.024	0.024	0.000	0.000	0.000	0.000
186	857	TYR	0	-0.005	0.023	22.982	0.010	0.010	0.000	0.000	0.000	0.000
187	858	GLN	0	0.025	-0.002	21.471	0.006	0.006	0.000	0.000	0.000	0.000
188	859	LEU	0	0.019	0.024	18.617	0.020	0.020	0.000	0.000	0.000	0.000
189	860	THR	0	0.015	-0.015	17.885	0.014	0.014	0.000	0.000	0.000	0.000
190	861	LYS	1	0.870	0.945	18.734	-0.233	-0.233	0.000	0.000	0.000	0.000
191	862	LEU	0	0.033	0.010	14.117	-0.002	-0.002	0.000	0.000	0.000	0.000
192	863	LEU	0	0.014	0.035	13.553	0.021	0.021	0.000	0.000	0.000	0.000
193	864	ASP	-1	-0.726	-0.844	13.789	0.181	0.181	0.000	0.000	0.000	0.000
194	865	SER	0	-0.089	-0.072	13.629	-0.004	-0.004	0.000	0.000	0.000	0.000
195	866	VAL	0	0.029	0.006	8.300	0.022	0.022	0.000	0.000	0.000	0.000
196	867	GLN	0	0.014	-0.002	9.187	-0.093	-0.093	0.000	0.000	0.000	0.000
197	868	PRO	0	-0.052	-0.025	10.909	-0.014	-0.014	0.000	0.000	0.000	0.000
198	869	ILE	0	0.006	0.003	6.222	0.041	0.041	0.000	0.000	0.000	0.000
199	870	ALA	0	0.037	0.021	6.289	0.039	0.039	0.000	0.000	0.000	0.000
200	871	ARG	1	0.925	0.967	6.869	-0.200	-0.200	0.000	0.000	0.000	0.000
201	872	GLU	-1	-0.801	-0.895	7.611	0.560	0.560	0.000	0.000	0.000	0.000
202	873	LEU	0	-0.011	-0.006	2.319	-1.785	-0.182	2.260	-0.532	-3.332	0.002
203	874	HIS	0	0.012	0.004	3.868	0.003	0.627	0.008	-0.202	-0.431	-0.001
204	875	GLN	0	0.041	0.015	5.982	0.325	0.325	0.000	0.000	0.000	0.000
205	876	PHE	0	0.020	0.015	2.488	-1.218	-0.286	0.807	-0.270	-1.469	0.002
206	877	THR	0	0.020	-0.013	1.907	-11.907	-12.168	11.632	-4.737	-6.634	0.020
207	878	PHE	0	0.030	0.023	3.171	-1.088	-1.079	0.088	0.374	-0.471	0.000
208	879	ASP	-1	-0.878	-0.946	6.955	0.577	0.577	0.000	0.000	0.000	0.000
209	880	LEU	0	-0.111	-0.054	3.033	-2.512	-0.975	0.165	-0.665	-1.036	0.007
210	881	LEU	0	0.028	0.008	6.214	-0.771	-0.771	0.000	0.000	0.000	0.000
211	882	ILE	0	-0.021	0.006	7.331	-0.437	-0.437	0.000	0.000	0.000	0.000
212	883	LYS	1	0.906	0.956	9.152	-0.692	-0.692	0.000	0.000	0.000	0.000
213	884	SER	0	-0.027	0.000	7.857	-0.153	-0.153	0.000	0.000	0.000	0.000
214	885	HIS	1	0.948	0.950	9.472	0.421	0.421	0.000	0.000	0.000	0.000
215	886	MET	0	0.019	0.010	12.992	-0.024	-0.024	0.000	0.000	0.000	0.000
216	887	VAL	0	-0.080	-0.028	9.004	0.053	0.053	0.000	0.000	0.000	0.000
217	888	SER	0	-0.008	-0.005	11.659	-0.061	-0.061	0.000	0.000	0.000	0.000
218	889	VAL	0	-0.054	-0.012	4.975	-0.092	-0.092	0.000	0.000	0.000	0.000
219	890	ASP	-1	-0.929	-0.973	7.689	-1.737	-1.737	0.000	0.000	0.000	0.000
220	891	PHE	0	-0.006	-0.020	3.446	-2.909	-1.991	0.033	-0.276	-0.675	0.000
221	892	PRO	0	0.033	0.030	6.053	0.451	0.451	0.000	0.000	0.000	0.000
222	893	GLU	-1	-0.926	-0.964	8.961	-1.045	-1.045	0.000	0.000	0.000	0.000
223	894	MET	0	0.001	0.002	9.871	0.219	0.219	0.000	0.000	0.000	0.000
224	895	MET	0	-0.046	-0.020	2.526	-1.294	-0.126	1.085	-0.267	-1.986	-0.001
225	896	ALA	0	-0.001	0.003	6.890	0.510	0.510	0.000	0.000	0.000	0.000
226	897	GLU	-1	-0.929	-0.959	8.733	-0.403	-0.403	0.000	0.000	0.000	0.000
227	898	ILE	0	0.027	0.008	7.885	0.270	0.270	0.000	0.000	0.000	0.000
228	899	ILE	0	-0.029	-0.020	2.863	-0.245	0.297	0.081	-0.098	-0.524	0.000
229	900	SER	0	-0.011	0.004	7.400	0.340	0.340	0.000	0.000	0.000	0.000
230	901	VAL	0	0.007	0.004	10.911	0.095	0.095	0.000	0.000	0.000	0.000
231	902	GLN	0	-0.034	-0.039	10.734	0.148	0.148	0.000	0.000	0.000	0.000
232	903	VAL	0	-0.016	0.002	6.420	0.054	0.054	0.000	0.000	0.000	0.000
233	904	PRO	0	0.046	0.024	9.808	0.102	0.102	0.000	0.000	0.000	0.000
234	905	LYS	1	0.884	0.955	12.550	0.264	0.264	0.000	0.000	0.000	0.000
235	906	ILE	0	0.002	0.018	10.125	0.021	0.021	0.000	0.000	0.000	0.000
236	907	LEU	0	-0.048	-0.011	9.185	0.017	0.017	0.000	0.000	0.000	0.000
237	908	SER	0	-0.041	-0.021	13.229	0.000	0.000	0.000	0.000	0.000	0.000
238	909	GLY	0	-0.010	-0.005	16.015	-0.009	-0.009	0.000	0.000	0.000	0.000
239	910	LYS	1	0.947	0.974	17.621	0.054	0.054	0.000	0.000	0.000	0.000
240	911	VAL	0	0.001	0.023	14.565	-0.015	-0.015	0.000	0.000	0.000	0.000
241	912	LYS	1	0.923	0.946	15.895	-0.030	-0.030	0.000	0.000	0.000	0.000
242	913	PRO	0	0.022	0.012	14.235	-0.019	-0.019	0.000	0.000	0.000	0.000
243	914	ILE	0	-0.039	-0.005	16.013	0.010	0.010	0.000	0.000	0.000	0.000
244	915	TYR	0	0.001	-0.008	15.788	0.021	0.021	0.000	0.000	0.000	0.000
245	916	PHE	0	-0.035	-0.028	18.430	-0.012	-0.012	0.000	0.000	0.000	0.000
246	917	HIS	1	0.809	0.921	20.982	-0.213	-0.213	0.000	0.000	0.000	0.000
247	918	WAT	0	0.033	0.011	14.254	0.000	0.000	0.000	0.000	0.000	0.000
248	919	WAT	0	-0.006	-0.026	14.365	-0.033	-0.033	0.000	0.000	0.000	0.000
249	920	WAT	0	-0.018	-0.028	14.914	0.020	0.020	0.000	0.000	0.000	0.000
250	921	WAT	0	-0.022	-0.039	5.030	0.992	1.023	0.000	0.000	-0.031	0.000
251	922	WAT	0	-0.026	-0.023	14.481	0.022	0.022	0.000	0.000	0.000	0.000
252	923	WAT	0	0.022	-0.013	7.026	0.106	0.106	0.000	0.000	0.000	0.000
253	924	WAT	0	0.021	0.005	29.204	0.000	0.000	0.000	0.000	0.000	0.000
254	925	WAT	0	-0.061	-0.085	23.931	0.001	0.001	0.000	0.000	0.000	0.000
255	926	WAT	0	-0.003	-0.008	19.990	0.016	0.016	0.000	0.000	0.000	0.000
256	927	WAT	0	0.027	0.013	10.785	0.035	0.035	0.000	0.000	0.000	0.000
257	928	WAT	0	0.050	0.035	23.948	0.003	0.003	0.000	0.000	0.000	0.000
258	929	WAT	0	0.031	0.019	26.827	-0.005	-0.005	0.000	0.000	0.000	0.000
259	930	WAT	0	0.026	0.016	25.516	0.002	0.002	0.000	0.000	0.000	0.000
260	931	WAT	0	0.018	0.023	3.222	2.000	2.887	0.307	-0.535	-0.660	0.000
261	932	WAT	0	0.004	-0.023	7.362	-0.031	-0.031	0.000	0.000	0.000	0.000
262	933	WAT	0	0.009	0.028	5.517	-0.355	-0.355	0.000	0.000	0.000	0.000
263	934	WAT	0	0.016	0.005	19.390	0.001	0.001	0.000	0.000	0.000	0.000
264	935	WAT	0	0.023	0.022	9.235	0.099	0.099	0.000	0.000	0.000	0.000
265	936	WAT	0	0.075	0.069	18.178	-0.015	-0.015	0.000	0.000	0.000	0.000
266	937	WAT	0	-0.064	-0.062	15.607	-0.012	-0.012	0.000	0.000	0.000	0.000
267	938	WAT	0	0.025	0.018	12.294	0.009	0.009	0.000	0.000	0.000	0.000
268	939	WAT	0	0.010	-0.003	9.716	0.059	0.059	0.000	0.000	0.000	0.000
269	940	WAT	0	-0.009	-0.010	26.066	-0.005	-0.005	0.000	0.000	0.000	0.000
270	941	WAT	0	-0.034	-0.046	21.191	-0.012	-0.012	0.000	0.000	0.000	0.000
271	942	WAT	0	-0.038	-0.018	22.823	-0.011	-0.011	0.000	0.000	0.000	0.000
272	943	WAT	0	-0.012	-0.007	11.487	-0.033	-0.033	0.000	0.000	0.000	0.000
273	944	WAT	0	-0.041	-0.054	7.055	-0.166	-0.166	0.000	0.000	0.000	0.000
274	945	WAT	0	0.052	0.058	16.303	0.008	0.008	0.000	0.000	0.000	0.000
275	946	WAT	0	0.040	0.034	28.256	0.003	0.003	0.000	0.000	0.000	0.000
276	947	WAT	0	-0.015	-0.017	9.705	0.027	0.027	0.000	0.000	0.000	0.000
277	948	WAT	0	0.036	0.017	36.901	0.003	0.003	0.000	0.000	0.000	0.000
278	949	WAT	0	0.012	0.016	14.143	-0.023	-0.023	0.000	0.000	0.000	0.000
279	950	WAT	0	-0.040	-0.036	17.924	-0.007	-0.007	0.000	0.000	0.000	0.000
280	951	WAT	0	0.067	0.059	8.619	0.275	0.275	0.000	0.000	0.000	0.000
281	952	WAT	0	-0.017	-0.013	13.213	0.051	0.051	0.000	0.000	0.000	0.000
282	953	WAT	0	-0.071	-0.055	14.632	0.011	0.011	0.000	0.000	0.000	0.000
283	954	WAT	0	0.029	0.033	18.096	-0.001	-0.001	0.000	0.000	0.000	0.000
284	955	WAT	0	0.036	0.019	16.351	0.012	0.012	0.000	0.000	0.000	0.000
285	956	WAT	0	-0.003	-0.010	29.397	0.004	0.004	0.000	0.000	0.000	0.000
286	957	WAT	0	-0.009	-0.011	16.288	0.001	0.001	0.000	0.000	0.000	0.000
287	958	WAT	0	0.040	0.022	12.349	-0.041	-0.041	0.000	0.000	0.000	0.000
288	959	WAT	0	-0.004	-0.009	33.159	0.002	0.002	0.000	0.000	0.000	0.000
289	960	WAT	0	-0.025	-0.016	12.045	-0.029	-0.029	0.000	0.000	0.000	0.000
290	961	WAT	0	0.033	0.015	25.579	0.005	0.005	0.000	0.000	0.000	0.000
291	962	WAT	0	-0.034	-0.024	10.177	-0.001	-0.001	0.000	0.000	0.000	0.000
292	963	WAT	0	0.021	0.021	27.792	0.009	0.009	0.000	0.000	0.000	0.000
293	964	WAT	0	0.040	0.026	15.677	-0.011	-0.011	0.000	0.000	0.000	0.000
294	965	WAT	0	-0.023	-0.025	14.076	0.069	0.069	0.000	0.000	0.000	0.000
295	966	WAT	0	-0.030	-0.034	25.147	-0.002	-0.002	0.000	0.000	0.000	0.000
296	967	WAT	0	0.018	0.006	8.508	-0.013	-0.013	0.000	0.000	0.000	0.000
297	968	WAT	0	-0.021	-0.049	17.249	-0.025	-0.025	0.000	0.000	0.000	0.000
298	969	WAT	0	0.039	0.031	24.596	-0.014	-0.014	0.000	0.000	0.000	0.000
299	970	WAT	0	-0.046	-0.051	19.177	0.025	0.025	0.000	0.000	0.000	0.000
300	971	WAT	0	-0.004	-0.005	27.007	0.005	0.005	0.000	0.000	0.000	0.000
301	972	WAT	0	-0.026	-0.027	25.423	0.001	0.001	0.000	0.000	0.000	0.000
302	973	WAT	0	-0.010	-0.004	17.547	-0.014	-0.014	0.000	0.000	0.000	0.000
303	974	WAT	0	-0.001	-0.001	19.366	0.004	0.004	0.000	0.000	0.000	0.000
304	975	WAT	0	0.000	-0.011	28.027	0.002	0.002	0.000	0.000	0.000	0.000
305	976	WAT	0	0.065	0.063	24.470	0.000	0.000	0.000	0.000	0.000	0.000
306	977	WAT	0	0.028	0.012	12.045	-0.011	-0.011	0.000	0.000	0.000	0.000
307	978	WAT	0	-0.006	0.000	18.748	0.006	0.006	0.000	0.000	0.000	0.000
308	979	WAT	0	0.028	0.014	7.838	0.428	0.428	0.000	0.000	0.000	0.000
309	980	WAT	0	0.026	-0.021	7.515	0.151	0.151	0.000	0.000	0.000	0.000
310	981	WAT	0	-0.007	-0.002	14.440	-0.044	-0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #311(:982:DHT)