FMO DATABASE

FMODB ID: P89NY

Calculation Name: 4OGH-A-Xray15

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: hydroxyflutamide

ligand 3-letter code: HFT

PDB ID: 4OGH

Chain ID: A

ChEMBL ID: CHEMBL1871

UniProt ID: P10275

Base Structure: X-ray

Registration Date: 2018-03-20

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	Other
Restraint	Other
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	255
LigandCharge	HFT=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3565834.662696
FMO2-HF: Nuclear repulsion	3461590.723352
FMO2-HF: Total energy	-104243.939344
FMO2-MP2: Total energy	-104540.006321

3D Structure

Snapshot

Ligand structure

HFT

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.
-105.837	-69.987	56.456	-27.002	-65.306	-0.035

Interactive mode: IFIE and PIEDA for fragment #255(:926:HFT)

Summations of interaction energy for fragment #255(:926:HFT)

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.
-105.837	-69.987	56.456	-27.002	-65.306	0.035

Interaction energy analysis for fragmet #255(:926:HFT)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : -0.001

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	0.076	0.007	26.741	0.000	0.000	0.000	0.000	0.000	0.000
2	673	PHE	0	-0.011	0.001	20.367	0.026	0.026	0.000	0.000	0.000	0.000
3	674	LEU	0	0.034	-0.012	20.332	0.066	0.066	0.000	0.000	0.000	0.000
4	675	ASN	0	0.066	0.060	21.325	0.098	0.098	0.000	0.000	0.000	0.000
5	676	VAL	0	-0.015	0.008	20.322	0.027	0.027	0.000	0.000	0.000	0.000
6	677	LEU	0	-0.021	-0.009	16.836	0.048	0.048	0.000	0.000	0.000	0.000
7	678	GLU	-1	-0.906	-0.953	16.705	1.469	1.469	0.000	0.000	0.000	0.000
8	679	ALA	0	-0.042	-0.016	17.936	0.052	0.052	0.000	0.000	0.000	0.000
9	680	ILE	0	-0.058	-0.037	16.039	-0.017	-0.017	0.000	0.000	0.000	0.000
10	681	GLU	-1	-0.779	-0.885	11.218	3.492	3.492	0.000	0.000	0.000	0.000
11	682	PRO	0	-0.103	-0.047	10.080	-0.215	-0.215	0.000	0.000	0.000	0.000
12	683	GLY	0	0.047	0.032	11.662	0.266	0.266	0.000	0.000	0.000	0.000
13	684	VAL	0	-0.003	-0.003	9.922	0.458	0.458	0.000	0.000	0.000	0.000
14	685	VAL	0	-0.029	-0.021	6.641	-0.560	-0.560	0.000	0.000	0.000	0.000
15	686	CYS	0	-0.007	0.000	7.323	0.703	0.703	0.000	0.000	0.000	0.000
16	687	ALA	0	-0.034	-0.024	6.089	-0.782	-0.782	0.000	0.000	0.000	0.000
17	688	GLY	0	-0.052	-0.032	7.515	-0.782	-0.782	0.000	0.000	0.000	0.000
18	689	HIS	1	0.822	0.909	9.477	2.298	2.298	0.000	0.000	0.000	0.000
19	690	ASP	-1	-0.729	-0.873	11.370	-0.772	-0.772	0.000	0.000	0.000	0.000
20	691	ASN	0	-0.094	-0.061	12.954	-0.003	-0.003	0.000	0.000	0.000	0.000
21	692	ASN	0	-0.034	-0.003	16.039	0.256	0.256	0.000	0.000	0.000	0.000
22	693	GLN	0	0.011	0.023	16.411	0.064	0.064	0.000	0.000	0.000	0.000
23	694	PRO	0	-0.018	-0.003	16.299	-0.042	-0.042	0.000	0.000	0.000	0.000
24	695	ASP	-1	-0.858	-0.924	12.849	-1.133	-1.133	0.000	0.000	0.000	0.000
25	696	SER	0	0.004	-0.014	12.110	0.012	0.012	0.000	0.000	0.000	0.000
26	697	PHE	0	-0.013	-0.010	7.334	-0.242	-0.242	0.000	0.000	0.000	0.000
27	698	ALA	0	0.069	0.035	8.136	-0.795	-0.795	0.000	0.000	0.000	0.000
28	699	ALA	0	0.070	0.037	8.604	-0.710	-0.710	0.000	0.000	0.000	0.000
29	700	LEU	0	-0.078	-0.035	7.360	-0.514	-0.514	0.000	0.000	0.000	0.000
30	701	LEU	0	0.008	-0.004	2.506	-1.172	-1.001	1.319	-0.256	-1.235	-0.002
31	702	SER	0	0.058	0.032	3.864	-4.756	-4.450	0.003	-0.094	-0.216	-0.001
32	703	SER	0	0.003	0.012	6.440	0.060	0.060	0.000	0.000	0.000	0.000
33	704	LEU	0	0.005	0.002	2.142	-3.937	-0.939	4.209	-1.499	-5.708	0.009
34	705	ASN	0	-0.003	0.003	1.901	-38.350	-34.442	12.799	-7.491	-9.216	-0.083
35	706	GLU	-1	-0.845	-0.904	3.066	-3.650	-3.806	0.079	0.602	-0.525	0.000
36	707	LEU	0	-0.044	-0.029	2.121	-1.852	-0.309	3.308	-1.103	-3.748	0.000
37	708	GLY	0	-0.008	-0.013	2.720	-0.467	1.425	0.818	-0.974	-1.737	-0.007
38	709	GLU	-1	-0.729	-0.881	3.184	-0.714	-0.821	0.119	0.382	-0.395	0.000
39	710	ARG	1	0.852	0.919	6.415	5.356	5.356	0.000	0.000	0.000	0.000
40	711	GLN	0	-0.025	-0.044	2.218	-0.185	2.640	4.041	-2.366	-4.499	0.001
41	712	LEU	0	0.024	0.029	6.076	1.750	1.750	0.000	0.000	0.000	0.000
42	713	VAL	0	0.036	0.017	8.492	0.837	0.837	0.000	0.000	0.000	0.000
43	714	HIS	1	0.860	0.916	8.906	0.098	0.098	0.000	0.000	0.000	0.000
44	715	VAL	0	0.031	0.013	7.821	0.319	0.319	0.000	0.000	0.000	0.000
45	716	VAL	0	0.018	0.012	10.654	0.099	0.099	0.000	0.000	0.000	0.000
46	717	LYS	1	0.892	0.931	13.983	0.188	0.188	0.000	0.000	0.000	0.000
47	718	TRP	0	-0.016	-0.007	12.354	0.133	0.133	0.000	0.000	0.000	0.000
48	719	ALA	0	0.058	0.028	14.195	-0.012	-0.012	0.000	0.000	0.000	0.000
49	720	LYS	1	0.901	0.946	15.648	-0.069	-0.069	0.000	0.000	0.000	0.000
50	721	ALA	0	-0.027	-0.013	18.015	-0.118	-0.118	0.000	0.000	0.000	0.000
51	722	LEU	0	0.005	0.013	15.593	0.037	0.037	0.000	0.000	0.000	0.000
52	723	PRO	0	-0.029	-0.021	19.595	-0.115	-0.115	0.000	0.000	0.000	0.000
53	724	GLY	0	0.046	0.015	22.408	0.044	0.044	0.000	0.000	0.000	0.000
54	725	PHE	0	0.034	0.025	17.951	-0.084	-0.084	0.000	0.000	0.000	0.000
55	726	ARG	1	0.894	0.935	21.826	-0.385	-0.385	0.000	0.000	0.000	0.000
56	727	ASN	0	0.024	0.058	23.864	-0.030	-0.030	0.000	0.000	0.000	0.000
57	728	LEU	0	0.000	0.019	21.086	-0.027	-0.027	0.000	0.000	0.000	0.000
58	729	HIS	1	0.921	0.973	24.955	-0.013	-0.013	0.000	0.000	0.000	0.000
59	730	VAL	0	0.086	0.024	22.402	0.024	0.024	0.000	0.000	0.000	0.000
60	731	ASP	-1	-0.859	-0.952	21.193	-0.265	-0.265	0.000	0.000	0.000	0.000
61	732	ASP	-1	-0.745	-0.868	20.025	0.143	0.143	0.000	0.000	0.000	0.000
62	733	GLN	0	-0.041	-0.015	19.454	0.088	0.088	0.000	0.000	0.000	0.000
63	734	MET	0	0.007	0.000	16.486	0.047	0.047	0.000	0.000	0.000	0.000
64	735	ALA	0	0.038	0.037	15.144	-0.038	-0.038	0.000	0.000	0.000	0.000
65	736	VAL	0	0.030	0.005	14.837	0.061	0.061	0.000	0.000	0.000	0.000
66	737	ILE	0	-0.042	0.010	12.597	0.279	0.279	0.000	0.000	0.000	0.000
67	738	GLN	0	0.016	-0.010	10.875	0.387	0.387	0.000	0.000	0.000	0.000
68	739	TYR	0	-0.021	-0.010	9.974	-0.043	-0.043	0.000	0.000	0.000	0.000
69	740	SER	0	-0.004	-0.037	10.764	0.333	0.333	0.000	0.000	0.000	0.000
70	741	TRP	0	0.008	0.003	3.157	1.127	1.827	0.041	-0.117	-0.625	0.000
71	742	MET	0	0.021	0.022	2.268	0.247	2.682	1.142	-0.929	-2.649	0.008
72	743	GLY	0	0.039	0.016	3.893	3.074	3.220	0.001	-0.021	-0.126	0.000
73	744	LEU	0	0.011	-0.002	6.214	0.899	0.899	0.000	0.000	0.000	0.000
74	745	MET	0	-0.070	-0.005	2.212	-5.351	-2.933	6.230	-1.957	-6.691	0.020
75	746	VAL	0	0.002	0.000	2.576	2.315	5.162	2.295	-1.457	-3.684	0.008
76	747	PHE	0	-0.001	-0.003	3.407	-1.198	-1.130	0.066	0.117	-0.250	0.002
77	748	ALA	0	0.016	0.001	4.981	-0.967	-0.958	-0.001	-0.006	-0.003	0.000
78	749	MET	0	-0.075	-0.014	2.381	-8.329	-4.710	3.199	-2.231	-4.588	0.021
79	750	GLY	0	0.044	0.004	4.460	-3.102	-2.923	0.001	-0.049	-0.131	0.000
80	751	TRP	0	0.061	0.030	7.512	-1.258	-1.258	0.000	0.000	0.000	0.000
81	752	ARG	1	0.864	0.940	2.208	-21.331	-21.166	3.801	-1.451	-2.515	0.019
82	753	SER	0	-0.001	-0.001	7.038	-1.334	-1.334	0.000	0.000	0.000	0.000
83	754	PHE	0	-0.038	0.012	9.386	-0.856	-0.856	0.000	0.000	0.000	0.000
84	755	THR	0	-0.032	-0.022	11.732	-0.534	-0.534	0.000	0.000	0.000	0.000
85	756	ASN	0	-0.065	-0.029	10.341	0.009	0.009	0.000	0.000	0.000	0.000
86	757	VAL	0	-0.018	-0.010	11.378	-0.336	-0.336	0.000	0.000	0.000	0.000
87	758	ASN	0	0.019	0.018	13.994	0.011	0.011	0.000	0.000	0.000	0.000
88	759	SER	0	-0.008	-0.017	11.976	-0.279	-0.279	0.000	0.000	0.000	0.000
89	760	ARG	1	0.918	0.966	12.856	-1.223	-1.223	0.000	0.000	0.000	0.000
90	761	MET	0	-0.051	-0.025	11.722	-0.403	-0.403	0.000	0.000	0.000	0.000
91	762	LEU	0	0.003	0.004	5.635	0.252	0.252	0.000	0.000	0.000	0.000
92	763	TYR	0	0.057	0.018	6.672	-0.712	-0.712	0.000	0.000	0.000	0.000
93	764	PHE	0	-0.008	-0.006	2.312	-2.747	0.923	5.504	-2.660	-6.513	0.026
94	765	ALA	0	0.027	0.015	3.398	1.740	2.593	0.075	-0.184	-0.744	-0.001
95	766	PRO	0	0.003	0.003	6.108	-0.343	-0.343	0.000	0.000	0.000	0.000
96	767	ASP	-1	-0.725	-0.846	9.423	-0.722	-0.722	0.000	0.000	0.000	0.000
97	768	LEU	0	-0.018	-0.008	5.433	-0.738	-0.738	0.000	0.000	0.000	0.000
98	769	VAL	0	0.040	0.024	7.095	1.270	1.270	0.000	0.000	0.000	0.000
99	770	PHE	0	-0.017	-0.022	7.021	-0.765	-0.765	0.000	0.000	0.000	0.000
100	771	ASN	0	0.104	0.042	10.074	0.239	0.239	0.000	0.000	0.000	0.000
101	772	GLU	-1	-0.803	-0.929	12.637	1.222	1.222	0.000	0.000	0.000	0.000
102	773	TYR	0	0.014	0.013	14.589	-0.176	-0.176	0.000	0.000	0.000	0.000
103	774	ARG	1	0.846	0.901	10.948	-0.007	-0.007	0.000	0.000	0.000	0.000
104	775	MET	0	-0.003	0.012	9.680	-0.276	-0.276	0.000	0.000	0.000	0.000
105	776	HIS	1	0.907	0.959	10.598	-0.023	-0.023	0.000	0.000	0.000	0.000
106	777	LYS	1	0.882	0.945	11.987	0.616	0.616	0.000	0.000	0.000	0.000
107	778	SER	0	0.080	0.026	6.519	-0.310	-0.310	0.000	0.000	0.000	0.000
108	779	ARG	1	0.917	0.952	7.033	1.414	1.414	0.000	0.000	0.000	0.000
109	780	MET	0	0.026	0.035	3.809	-1.266	-0.693	0.039	-0.125	-0.486	0.000
110	781	TYR	0	0.031	0.017	7.953	0.790	0.790	0.000	0.000	0.000	0.000
111	782	SER	0	0.068	0.030	10.895	0.369	0.369	0.000	0.000	0.000	0.000
112	783	GLN	0	0.069	0.022	6.323	0.167	0.167	0.000	0.000	0.000	0.000
113	784	CYS	0	-0.038	-0.018	7.063	1.031	1.031	0.000	0.000	0.000	0.000
114	785	VAL	0	-0.007	0.004	7.999	0.349	0.349	0.000	0.000	0.000	0.000
115	786	ARG	1	0.901	0.951	9.046	-2.082	-2.082	0.000	0.000	0.000	0.000
116	787	MET	0	0.007	0.021	3.679	-0.367	1.047	0.525	-0.725	-1.215	0.006
117	788	ARG	1	0.916	0.983	7.311	-1.958	-1.958	0.000	0.000	0.000	0.000
118	789	HIS	1	0.873	0.932	9.639	-2.446	-2.446	0.000	0.000	0.000	0.000
119	790	LEU	0	0.045	0.016	7.537	-0.205	-0.205	0.000	0.000	0.000	0.000
120	791	SER	0	0.033	0.011	9.020	-0.285	-0.285	0.000	0.000	0.000	0.000
121	792	GLN	0	0.010	-0.005	10.720	-0.415	-0.415	0.000	0.000	0.000	0.000
122	793	GLU	-1	-0.917	-0.948	13.807	1.905	1.905	0.000	0.000	0.000	0.000
123	794	PHE	0	-0.051	-0.009	9.898	-0.237	-0.237	0.000	0.000	0.000	0.000
124	795	GLY	0	0.039	0.008	15.252	-0.243	-0.243	0.000	0.000	0.000	0.000
125	796	TRP	0	-0.035	-0.025	17.198	-0.141	-0.141	0.000	0.000	0.000	0.000
126	797	LEU	0	-0.018	-0.005	17.328	-0.187	-0.187	0.000	0.000	0.000	0.000
127	798	GLN	0	0.012	0.006	20.159	-0.119	-0.119	0.000	0.000	0.000	0.000
128	799	ILE	0	-0.065	-0.002	15.450	-0.096	-0.096	0.000	0.000	0.000	0.000
129	800	THR	0	0.067	0.012	17.769	0.117	0.117	0.000	0.000	0.000	0.000
130	801	PRO	0	0.050	0.015	16.197	0.142	0.142	0.000	0.000	0.000	0.000
131	802	GLN	0	0.021	0.005	16.604	0.092	0.092	0.000	0.000	0.000	0.000
132	803	GLU	-1	-0.698	-0.815	18.397	1.627	1.627	0.000	0.000	0.000	0.000
133	804	PHE	0	0.014	0.002	9.187	0.165	0.165	0.000	0.000	0.000	0.000
134	805	LEU	0	0.016	0.023	13.499	0.285	0.285	0.000	0.000	0.000	0.000
135	806	CYS	0	-0.028	-0.009	15.126	-0.001	-0.001	0.000	0.000	0.000	0.000
136	807	MET	0	-0.028	0.000	14.208	-0.041	-0.041	0.000	0.000	0.000	0.000
137	808	LYS	1	0.848	0.928	8.676	-3.626	-3.626	0.000	0.000	0.000	0.000
138	809	ALA	0	-0.013	-0.015	12.303	-0.012	-0.012	0.000	0.000	0.000	0.000
139	810	LEU	0	-0.001	-0.004	14.938	-0.167	-0.167	0.000	0.000	0.000	0.000
140	811	LEU	0	0.028	-0.001	8.966	-0.083	-0.083	0.000	0.000	0.000	0.000
141	812	LEU	0	-0.083	-0.014	12.842	-0.050	-0.050	0.000	0.000	0.000	0.000
142	813	PHE	0	-0.022	-0.008	13.807	-0.270	-0.270	0.000	0.000	0.000	0.000
143	814	SER	0	-0.023	-0.014	13.449	-0.130	-0.130	0.000	0.000	0.000	0.000
144	815	ILE	0	-0.028	-0.007	12.553	0.005	0.005	0.000	0.000	0.000	0.000
145	816	ILE	0	0.009	0.023	15.838	-0.056	-0.056	0.000	0.000	0.000	0.000
146	817	PRO	0	0.003	-0.008	18.799	0.001	0.001	0.000	0.000	0.000	0.000
147	818	VAL	0	-0.020	-0.015	20.085	0.042	0.042	0.000	0.000	0.000	0.000
148	819	ASP	-1	-0.926	-0.953	22.915	0.046	0.046	0.000	0.000	0.000	0.000
149	820	GLY	0	-0.022	0.001	23.737	-0.008	-0.008	0.000	0.000	0.000	0.000
150	821	LEU	0	-0.085	-0.044	20.066	-0.056	-0.056	0.000	0.000	0.000	0.000
151	822	LYS	1	0.896	0.937	24.015	0.141	0.141	0.000	0.000	0.000	0.000
152	823	ASN	0	-0.082	-0.052	26.120	0.000	0.000	0.000	0.000	0.000	0.000
153	824	GLN	0	0.048	0.013	24.049	0.003	0.003	0.000	0.000	0.000	0.000
154	825	LYS	1	0.996	0.989	26.583	-0.227	-0.227	0.000	0.000	0.000	0.000
155	826	PHE	0	0.041	0.023	27.366	0.036	0.036	0.000	0.000	0.000	0.000
156	827	PHE	0	0.022	0.006	19.106	0.072	0.072	0.000	0.000	0.000	0.000
157	828	ASP	-1	-0.851	-0.915	23.508	0.639	0.639	0.000	0.000	0.000	0.000
158	829	GLU	-1	-0.951	-0.964	25.565	0.539	0.539	0.000	0.000	0.000	0.000
159	830	LEU	0	-0.001	0.008	22.264	0.056	0.056	0.000	0.000	0.000	0.000
160	831	ARG	1	0.932	0.969	18.086	-1.104	-1.104	0.000	0.000	0.000	0.000
161	832	MET	0	-0.010	-0.009	22.358	0.090	0.090	0.000	0.000	0.000	0.000
162	833	ASN	0	-0.023	-0.024	25.399	0.017	0.017	0.000	0.000	0.000	0.000
163	834	TYR	0	0.032	0.003	18.970	0.024	0.024	0.000	0.000	0.000	0.000
164	835	ILE	0	-0.014	0.002	21.626	0.105	0.105	0.000	0.000	0.000	0.000
165	836	LYS	1	0.956	0.982	22.850	-0.636	-0.636	0.000	0.000	0.000	0.000
166	837	GLU	-1	-0.882	-0.961	22.772	0.924	0.924	0.000	0.000	0.000	0.000
167	838	LEU	0	-0.020	-0.008	18.791	0.044	0.044	0.000	0.000	0.000	0.000
168	839	ASP	-1	-0.927	-0.966	22.191	0.937	0.937	0.000	0.000	0.000	0.000
169	840	ARG	1	0.923	0.974	25.636	-0.858	-0.858	0.000	0.000	0.000	0.000
170	841	ILE	0	-0.013	-0.017	21.401	-0.047	-0.047	0.000	0.000	0.000	0.000
171	842	ILE	0	-0.017	0.003	22.803	0.032	0.032	0.000	0.000	0.000	0.000
172	843	ALA	0	0.026	0.009	25.356	-0.032	-0.032	0.000	0.000	0.000	0.000
173	844	CYS	0	-0.026	-0.014	26.711	-0.052	-0.052	0.000	0.000	0.000	0.000
174	845	LYS	1	0.897	0.934	24.943	-1.004	-1.004	0.000	0.000	0.000	0.000
175	846	ARG	1	0.794	0.898	23.149	-1.247	-1.247	0.000	0.000	0.000	0.000
176	847	LYS	1	0.986	1.001	30.681	-0.611	-0.611	0.000	0.000	0.000	0.000
177	848	ASN	0	-0.028	-0.032	33.199	-0.027	-0.027	0.000	0.000	0.000	0.000
178	849	PRO	0	0.074	0.063	33.216	0.016	0.016	0.000	0.000	0.000	0.000
179	850	THR	0	0.102	0.032	33.128	0.041	0.041	0.000	0.000	0.000	0.000
180	851	SER	0	-0.004	0.006	31.457	0.051	0.051	0.000	0.000	0.000	0.000
181	852	CYS	0	-0.009	-0.009	28.793	0.072	0.072	0.000	0.000	0.000	0.000
182	853	SER	0	0.049	0.022	27.524	0.061	0.061	0.000	0.000	0.000	0.000
183	854	ARG	1	0.938	0.987	26.220	-0.972	-0.972	0.000	0.000	0.000	0.000
184	855	ARG	1	0.715	0.822	21.326	-1.504	-1.504	0.000	0.000	0.000	0.000
185	856	PHE	0	0.114	0.046	22.927	0.132	0.132	0.000	0.000	0.000	0.000
186	857	TYR	0	0.023	0.021	22.232	0.120	0.120	0.000	0.000	0.000	0.000
187	858	GLN	0	0.007	-0.006	21.191	0.031	0.031	0.000	0.000	0.000	0.000
188	859	LEU	0	0.032	0.025	18.219	0.141	0.141	0.000	0.000	0.000	0.000
189	860	THR	0	0.017	0.018	17.339	0.158	0.158	0.000	0.000	0.000	0.000
190	861	LYS	1	0.870	0.945	17.878	-1.166	-1.166	0.000	0.000	0.000	0.000
191	862	LEU	0	-0.010	0.002	13.640	0.080	0.080	0.000	0.000	0.000	0.000
192	863	LEU	0	0.012	-0.001	12.891	0.288	0.288	0.000	0.000	0.000	0.000
193	864	ASP	-1	-0.776	-0.895	13.205	1.716	1.716	0.000	0.000	0.000	0.000
194	865	SER	0	-0.012	-0.013	13.307	0.090	0.090	0.000	0.000	0.000	0.000
195	866	VAL	0	-0.008	-0.003	7.743	0.187	0.187	0.000	0.000	0.000	0.000
196	867	GLN	0	0.036	0.023	9.095	0.471	0.471	0.000	0.000	0.000	0.000
197	868	PRO	0	-0.038	-0.022	11.006	-0.012	-0.012	0.000	0.000	0.000	0.000
198	869	ILE	0	0.008	0.013	6.021	-0.200	-0.200	0.000	0.000	0.000	0.000
199	870	ALA	0	0.067	0.033	6.336	0.428	0.428	0.000	0.000	0.000	0.000
200	871	ARG	1	0.892	0.956	7.410	-1.048	-1.048	0.000	0.000	0.000	0.000
201	872	GLU	-1	-0.871	-0.946	8.403	1.371	1.371	0.000	0.000	0.000	0.000
202	873	LEU	0	-0.015	-0.034	2.605	-3.109	-1.132	1.094	-0.877	-2.195	0.009
203	874	HIS	0	-0.006	0.012	5.260	-1.043	-1.043	0.000	0.000	0.000	0.000
204	875	GLN	0	0.025	0.020	6.716	-0.920	-0.920	0.000	0.000	0.000	0.000
205	876	PHE	0	0.022	0.018	4.140	-0.860	-0.608	0.000	-0.020	-0.231	0.000
206	877	THR	0	-0.045	-0.053	2.270	-2.660	-3.371	5.502	-1.095	-3.696	0.002
207	878	PHE	0	0.040	0.015	4.151	-1.716	-1.563	0.000	-0.014	-0.139	0.000
208	879	ASP	-1	-0.891	-0.960	7.102	-1.798	-1.798	0.000	0.000	0.000	0.000
209	880	LEU	0	-0.113	-0.056	3.026	-0.222	0.148	0.046	-0.074	-0.341	0.000
210	881	LEU	0	0.039	0.027	6.274	0.016	0.016	0.000	0.000	0.000	0.000
211	882	ILE	0	0.005	0.022	7.525	0.436	0.436	0.000	0.000	0.000	0.000
212	883	LYS	1	0.940	0.963	9.511	2.936	2.936	0.000	0.000	0.000	0.000
213	884	SER	0	-0.028	-0.021	8.057	0.213	0.213	0.000	0.000	0.000	0.000
214	885	HIS	1	1.000	0.981	9.934	2.537	2.537	0.000	0.000	0.000	0.000
215	886	MET	0	-0.049	-0.019	13.277	0.171	0.171	0.000	0.000	0.000	0.000
216	887	VAL	0	-0.087	-0.036	9.493	0.136	0.136	0.000	0.000	0.000	0.000
217	888	SER	0	0.001	0.008	12.083	0.062	0.062	0.000	0.000	0.000	0.000
218	889	VAL	0	-0.055	-0.018	5.333	-0.095	-0.095	0.000	0.000	0.000	0.000
219	890	ASP	-1	-0.865	-0.927	8.438	-4.120	-4.120	0.000	0.000	0.000	0.000
220	891	PHE	0	-0.034	-0.034	3.306	-3.379	-2.992	0.015	-0.066	-0.335	0.000
221	892	PRO	0	0.007	0.020	5.899	0.954	0.954	0.000	0.000	0.000	0.000
222	893	GLU	-1	-0.867	-0.943	8.339	-2.960	-2.960	0.000	0.000	0.000	0.000
223	894	MET	0	-0.023	-0.004	9.356	0.424	0.424	0.000	0.000	0.000	0.000
224	895	MET	0	-0.048	-0.016	3.570	-2.363	-1.729	0.151	-0.202	-0.582	-0.002
225	896	ALA	0	0.023	0.008	6.310	0.514	0.514	0.000	0.000	0.000	0.000
226	897	GLU	-1	-0.917	-0.911	8.259	-1.232	-1.232	0.000	0.000	0.000	0.000
227	898	ILE	0	0.033	0.008	7.398	0.572	0.572	0.000	0.000	0.000	0.000
228	899	ILE	0	-0.040	-0.028	3.232	0.262	0.574	0.035	-0.060	-0.288	0.000
229	900	SER	0	0.002	-0.025	7.417	0.697	0.697	0.000	0.000	0.000	0.000
230	901	VAL	0	0.007	0.010	10.737	0.425	0.425	0.000	0.000	0.000	0.000
231	902	GLN	0	0.019	-0.009	10.402	0.538	0.538	0.000	0.000	0.000	0.000
232	903	VAL	0	-0.011	0.006	6.335	0.430	0.430	0.000	0.000	0.000	0.000
233	904	PRO	0	0.018	0.014	9.761	0.410	0.410	0.000	0.000	0.000	0.000
234	905	LYS	1	0.864	0.949	12.758	0.766	0.766	0.000	0.000	0.000	0.000
235	906	ILE	0	0.009	0.021	10.439	0.154	0.154	0.000	0.000	0.000	0.000
236	907	LEU	0	-0.077	-0.042	9.665	0.193	0.193	0.000	0.000	0.000	0.000
237	908	SER	0	-0.033	-0.022	13.569	0.079	0.079	0.000	0.000	0.000	0.000
238	909	GLY	0	-0.032	-0.007	16.521	0.026	0.026	0.000	0.000	0.000	0.000
239	910	LYS	1	0.982	0.992	17.797	0.373	0.373	0.000	0.000	0.000	0.000
240	911	VAL	0	0.001	0.010	14.793	0.038	0.038	0.000	0.000	0.000	0.000
241	912	LYS	1	0.909	0.960	16.087	-0.326	-0.326	0.000	0.000	0.000	0.000
242	913	PRO	0	-0.014	-0.016	14.483	0.001	0.001	0.000	0.000	0.000	0.000
243	914	ILE	0	-0.003	0.004	16.458	-0.123	-0.123	0.000	0.000	0.000	0.000
244	915	TYR	0	-0.047	-0.028	15.589	0.255	0.255	0.000	0.000	0.000	0.000
245	916	PHE	0	-0.017	-0.015	18.088	-0.122	-0.122	0.000	0.000	0.000	0.000
246	917	HIS	1	0.840	0.923	20.369	-1.358	-1.358	0.000	0.000	0.000	0.000
247	918	WAT	0	-0.027	-0.020	14.001	-0.012	-0.012	0.000	0.000	0.000	0.000
248	919	WAT	0	0.016	0.007	14.573	0.109	0.109	0.000	0.000	0.000	0.000
249	920	WAT	0	-0.033	-0.021	22.737	-0.025	-0.025	0.000	0.000	0.000	0.000
250	921	WAT	0	-0.013	-0.004	14.633	-0.058	-0.058	0.000	0.000	0.000	0.000
251	922	WAT	0	-0.015	-0.008	15.165	0.106	0.106	0.000	0.000	0.000	0.000
252	923	WAT	0	0.015	0.004	23.577	-0.020	-0.020	0.000	0.000	0.000	0.000
253	924	WAT	0	-0.055	-0.062	27.275	-0.016	-0.016	0.000	0.000	0.000	0.000
254	925	WAT	0	0.016	0.006	18.965	0.031	0.031	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #255(:926:HFT)