FMO DATABASE

FMODB ID: X1N6Z

Calculation Name: 4OH6-A-Xray15

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: hydroxyflutamide

ligand 3-letter code: HFT

PDB ID: 4OH6

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	253
LigandCharge	HFT=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3564200.95834
FMO2-HF: Nuclear repulsion	3460110.077309
FMO2-HF: Total energy	-104090.881031
FMO2-MP2: Total energy	-104386.827995

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.
-94.922	-61.807	56.731	-26.083	-63.762	-0.056

Interactive mode: IFIE and PIEDA for fragment #253(:924:HFT)

Summations of interaction energy for fragment #253(:924: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.
-94.922	-61.807	56.731	-26.083	-63.762	0.056

Interaction energy analysis for fragmet #253(:924:HFT)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : -0.003

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	0.050	-0.010	27.248	-0.003	-0.003	0.000	0.000	0.000	0.000
2	673	PHE	0	-0.031	-0.009	20.879	0.044	0.044	0.000	0.000	0.000	0.000
3	674	LEU	0	0.019	-0.010	20.800	0.070	0.070	0.000	0.000	0.000	0.000
4	675	ASN	0	0.010	0.011	21.474	0.109	0.109	0.000	0.000	0.000	0.000
5	676	VAL	0	0.015	0.022	20.778	0.009	0.009	0.000	0.000	0.000	0.000
6	677	LEU	0	-0.014	-0.011	16.828	0.078	0.078	0.000	0.000	0.000	0.000
7	678	GLU	-1	-0.946	-0.978	16.612	1.564	1.564	0.000	0.000	0.000	0.000
8	679	ALA	0	0.008	0.014	17.911	0.031	0.031	0.000	0.000	0.000	0.000
9	680	ILE	0	-0.106	-0.045	16.282	-0.038	-0.038	0.000	0.000	0.000	0.000
10	681	GLU	-1	-0.896	-0.951	11.515	3.323	3.323	0.000	0.000	0.000	0.000
11	682	PRO	0	-0.068	-0.023	10.142	-0.175	-0.175	0.000	0.000	0.000	0.000
12	683	GLY	0	0.061	0.041	12.190	0.004	0.004	0.000	0.000	0.000	0.000
13	684	VAL	0	-0.044	-0.027	9.122	0.605	0.605	0.000	0.000	0.000	0.000
14	685	VAL	0	-0.032	-0.012	6.181	-0.699	-0.699	0.000	0.000	0.000	0.000
15	686	CYS	0	0.013	-0.009	7.238	0.758	0.758	0.000	0.000	0.000	0.000
16	687	ALA	0	-0.039	-0.021	6.504	-0.485	-0.485	0.000	0.000	0.000	0.000
17	688	GLY	0	-0.022	-0.009	7.415	-0.849	-0.849	0.000	0.000	0.000	0.000
18	689	HIS	1	0.837	0.913	9.769	2.165	2.165	0.000	0.000	0.000	0.000
19	690	ASP	-1	-0.752	-0.889	11.724	-0.940	-0.940	0.000	0.000	0.000	0.000
20	691	ASN	0	-0.107	-0.074	12.585	-0.106	-0.106	0.000	0.000	0.000	0.000
21	692	ASN	0	-0.061	-0.003	15.640	0.206	0.206	0.000	0.000	0.000	0.000
22	693	GLN	0	0.023	0.026	15.159	-0.059	-0.059	0.000	0.000	0.000	0.000
23	694	PRO	0	0.015	0.013	16.352	-0.035	-0.035	0.000	0.000	0.000	0.000
24	695	ASP	-1	-0.838	-0.917	13.878	-1.279	-1.279	0.000	0.000	0.000	0.000
25	696	SER	0	-0.010	-0.011	13.435	-0.034	-0.034	0.000	0.000	0.000	0.000
26	697	PHE	0	-0.026	-0.029	7.540	-0.358	-0.358	0.000	0.000	0.000	0.000
27	698	ALA	0	0.037	0.028	8.308	-0.845	-0.845	0.000	0.000	0.000	0.000
28	699	ALA	0	0.072	0.036	8.619	-0.942	-0.942	0.000	0.000	0.000	0.000
29	700	LEU	0	-0.059	-0.034	8.197	-0.380	-0.380	0.000	0.000	0.000	0.000
30	701	LEU	0	-0.004	-0.012	2.685	-1.713	-0.975	0.485	-0.205	-1.018	0.000
31	702	SER	0	0.042	0.025	4.139	-4.890	-4.677	0.000	-0.032	-0.181	0.000
32	703	SER	0	0.009	0.031	6.692	0.992	0.992	0.000	0.000	0.000	0.000
33	704	LEU	0	-0.017	-0.006	1.983	-3.821	-1.769	7.168	-2.268	-6.952	0.016
34	705	ASN	0	0.002	0.000	2.038	-32.386	-29.751	13.167	-6.942	-8.859	-0.078
35	706	GLU	-1	-0.816	-0.899	3.183	-1.614	-2.087	0.035	0.919	-0.481	0.000
36	707	LEU	0	-0.043	0.003	2.314	-1.475	1.191	1.558	-0.983	-3.242	0.004
37	708	GLY	0	0.002	-0.011	2.735	0.612	2.637	0.559	-0.863	-1.722	-0.006
38	709	GLU	-1	-0.767	-0.902	3.485	0.305	0.519	0.068	0.113	-0.394	0.000
39	710	ARG	1	0.855	0.899	6.368	3.968	3.968	0.000	0.000	0.000	0.000
40	711	GLN	0	-0.049	-0.056	2.404	1.136	-0.177	9.784	-2.885	-5.587	0.016
41	712	LEU	0	0.020	0.022	6.131	1.366	1.366	0.000	0.000	0.000	0.000
42	713	VAL	0	0.016	0.013	8.365	0.574	0.574	0.000	0.000	0.000	0.000
43	714	HIS	1	0.910	0.927	8.991	-1.262	-1.262	0.000	0.000	0.000	0.000
44	715	VAL	0	0.042	0.045	8.221	0.176	0.176	0.000	0.000	0.000	0.000
45	716	VAL	0	0.002	0.004	10.991	-0.098	-0.098	0.000	0.000	0.000	0.000
46	717	LYS	1	0.880	0.931	14.050	-0.334	-0.334	0.000	0.000	0.000	0.000
47	718	TRP	0	0.058	0.035	12.489	0.059	0.059	0.000	0.000	0.000	0.000
48	719	ALA	0	0.056	0.019	14.382	-0.057	-0.057	0.000	0.000	0.000	0.000
49	720	LYS	1	0.932	0.956	15.869	-0.507	-0.507	0.000	0.000	0.000	0.000
50	721	ALA	0	-0.059	-0.025	18.196	-0.124	-0.124	0.000	0.000	0.000	0.000
51	722	LEU	0	0.002	0.014	15.858	0.008	0.008	0.000	0.000	0.000	0.000
52	723	PRO	0	-0.055	-0.036	19.667	-0.113	-0.113	0.000	0.000	0.000	0.000
53	724	GLY	0	0.061	0.049	23.014	0.009	0.009	0.000	0.000	0.000	0.000
54	725	PHE	0	0.030	0.011	17.714	0.004	0.004	0.000	0.000	0.000	0.000
55	726	ARG	1	0.929	0.949	22.039	-0.577	-0.577	0.000	0.000	0.000	0.000
56	727	ASN	0	-0.035	0.002	24.653	-0.036	-0.036	0.000	0.000	0.000	0.000
57	728	LEU	0	0.016	0.027	20.561	-0.032	-0.032	0.000	0.000	0.000	0.000
58	729	HIS	1	0.888	0.940	24.144	-0.280	-0.280	0.000	0.000	0.000	0.000
59	730	VAL	0	0.094	0.040	22.508	0.057	0.057	0.000	0.000	0.000	0.000
60	731	ASP	-1	-0.819	-0.920	20.945	0.118	0.118	0.000	0.000	0.000	0.000
61	732	ASP	-1	-0.756	-0.882	19.733	0.444	0.444	0.000	0.000	0.000	0.000
62	733	GLN	0	-0.029	-0.009	19.343	0.094	0.094	0.000	0.000	0.000	0.000
63	734	MET	0	-0.032	-0.015	16.554	0.115	0.115	0.000	0.000	0.000	0.000
64	735	ALA	0	0.035	0.029	15.193	0.088	0.088	0.000	0.000	0.000	0.000
65	736	VAL	0	0.005	-0.005	15.055	0.128	0.128	0.000	0.000	0.000	0.000
66	737	ILE	0	-0.021	-0.013	12.515	0.340	0.340	0.000	0.000	0.000	0.000
67	738	GLN	0	0.003	-0.019	11.034	0.471	0.471	0.000	0.000	0.000	0.000
68	739	TYR	0	-0.045	-0.018	10.150	0.100	0.100	0.000	0.000	0.000	0.000
69	740	SER	0	0.022	0.012	10.005	0.527	0.527	0.000	0.000	0.000	0.000
70	741	TRP	0	-0.007	-0.018	3.076	1.449	2.508	0.061	-0.198	-0.922	0.001
71	742	MET	0	0.007	0.033	2.251	-1.781	-0.976	3.576	-1.292	-3.089	0.018
72	743	GLY	0	0.047	0.009	4.102	1.938	2.003	0.000	-0.009	-0.055	0.000
73	744	LEU	0	-0.010	-0.001	6.155	0.421	0.421	0.000	0.000	0.000	0.000
74	745	MET	0	-0.062	-0.004	2.260	-6.938	-3.628	5.087	-2.140	-6.257	0.019
75	746	VAL	0	0.002	0.008	2.610	0.993	4.203	3.469	-2.076	-4.602	0.016
76	747	PHE	0	0.013	0.001	3.253	-1.007	-1.205	0.145	0.394	-0.342	0.003
77	748	ALA	0	0.002	-0.016	5.292	-0.732	-0.732	0.000	0.000	0.000	0.000
78	749	MET	0	-0.051	-0.008	2.671	-7.116	-3.737	1.290	-1.454	-3.214	0.016
79	750	GLY	0	0.056	0.011	4.748	-2.315	-2.221	0.000	-0.012	-0.082	0.000
80	751	TRP	0	0.088	0.040	7.406	-1.180	-1.180	0.000	0.000	0.000	0.000
81	752	ARG	1	0.868	0.962	2.803	-19.153	-16.445	0.508	-1.333	-1.882	0.015
82	753	SER	0	-0.023	-0.009	7.152	-1.016	-1.016	0.000	0.000	0.000	0.000
83	754	PHE	0	-0.017	0.010	9.782	-0.662	-0.662	0.000	0.000	0.000	0.000
84	755	THR	0	-0.073	-0.060	11.958	-0.393	-0.393	0.000	0.000	0.000	0.000
85	756	ASN	0	-0.065	-0.022	11.383	-0.118	-0.118	0.000	0.000	0.000	0.000
86	757	VAL	0	-0.044	-0.013	11.670	-0.295	-0.295	0.000	0.000	0.000	0.000
87	758	ASN	0	0.001	0.001	14.514	-0.134	-0.134	0.000	0.000	0.000	0.000
88	759	SER	0	0.035	0.012	12.289	0.031	0.031	0.000	0.000	0.000	0.000
89	760	ARG	1	0.907	0.961	13.333	-0.870	-0.870	0.000	0.000	0.000	0.000
90	761	MET	0	-0.050	-0.026	11.812	-0.347	-0.347	0.000	0.000	0.000	0.000
91	762	LEU	0	0.014	0.002	5.627	0.231	0.231	0.000	0.000	0.000	0.000
92	763	TYR	0	0.067	0.037	7.522	-0.642	-0.642	0.000	0.000	0.000	0.000
93	764	PHE	0	0.013	0.007	3.016	-2.923	1.211	1.805	-1.425	-4.514	0.014
94	765	ALA	0	0.045	0.024	3.873	2.644	3.113	0.008	-0.085	-0.393	0.000
95	766	PRO	0	0.015	0.005	6.149	-0.446	-0.446	0.000	0.000	0.000	0.000
96	767	ASP	-1	-0.753	-0.865	9.253	-0.507	-0.507	0.000	0.000	0.000	0.000
97	768	LEU	0	-0.006	-0.018	5.613	-0.745	-0.745	0.000	0.000	0.000	0.000
98	769	VAL	0	0.031	0.022	7.434	0.683	0.683	0.000	0.000	0.000	0.000
99	770	PHE	0	-0.017	-0.020	7.422	-0.682	-0.682	0.000	0.000	0.000	0.000
100	771	ASN	0	0.123	0.051	10.094	0.222	0.222	0.000	0.000	0.000	0.000
101	772	GLU	-1	-0.790	-0.918	13.037	0.290	0.290	0.000	0.000	0.000	0.000
102	773	TYR	0	0.034	0.020	14.872	-0.188	-0.188	0.000	0.000	0.000	0.000
103	774	ARG	1	0.866	0.908	11.353	0.355	0.355	0.000	0.000	0.000	0.000
104	775	MET	0	-0.072	-0.026	10.071	-0.296	-0.296	0.000	0.000	0.000	0.000
105	776	HIS	1	0.892	0.951	10.781	0.340	0.340	0.000	0.000	0.000	0.000
106	777	LYS	1	0.908	0.947	12.348	0.963	0.963	0.000	0.000	0.000	0.000
107	778	SER	0	0.063	0.039	6.555	-0.091	-0.091	0.000	0.000	0.000	0.000
108	779	ARG	1	0.915	0.952	7.471	1.733	1.733	0.000	0.000	0.000	0.000
109	780	MET	0	0.025	0.034	3.699	-1.229	-0.691	0.018	-0.112	-0.444	0.000
110	781	TYR	0	0.031	0.022	8.200	0.670	0.670	0.000	0.000	0.000	0.000
111	782	SER	0	0.029	0.020	10.953	0.369	0.369	0.000	0.000	0.000	0.000
112	783	GLN	0	0.109	0.041	6.378	0.166	0.166	0.000	0.000	0.000	0.000
113	784	CYS	0	-0.036	-0.020	7.346	0.899	0.899	0.000	0.000	0.000	0.000
114	785	VAL	0	0.006	0.012	8.260	0.380	0.380	0.000	0.000	0.000	0.000
115	786	ARG	1	0.844	0.931	8.425	-1.687	-1.687	0.000	0.000	0.000	0.000
116	787	MET	0	0.011	0.006	3.801	-0.094	1.121	0.279	-0.555	-0.939	0.004
117	788	ARG	1	0.985	0.996	7.480	-1.042	-1.042	0.000	0.000	0.000	0.000
118	789	HIS	1	0.831	0.921	10.049	-1.745	-1.745	0.000	0.000	0.000	0.000
119	790	LEU	0	0.053	0.021	8.004	-0.173	-0.173	0.000	0.000	0.000	0.000
120	791	SER	0	0.027	0.000	8.851	0.052	0.052	0.000	0.000	0.000	0.000
121	792	GLN	0	-0.028	-0.026	10.627	-0.335	-0.335	0.000	0.000	0.000	0.000
122	793	GLU	-1	-0.910	-0.949	13.631	1.489	1.489	0.000	0.000	0.000	0.000
123	794	PHE	0	-0.072	-0.019	9.648	-0.187	-0.187	0.000	0.000	0.000	0.000
124	795	GLY	0	0.028	0.016	15.099	-0.168	-0.168	0.000	0.000	0.000	0.000
125	796	TRP	0	-0.051	-0.023	17.533	-0.094	-0.094	0.000	0.000	0.000	0.000
126	797	LEU	0	0.003	0.007	17.289	-0.132	-0.132	0.000	0.000	0.000	0.000
127	798	GLN	0	-0.022	-0.023	20.102	-0.049	-0.049	0.000	0.000	0.000	0.000
128	799	ILE	0	-0.080	-0.012	15.855	-0.065	-0.065	0.000	0.000	0.000	0.000
129	800	THR	0	0.048	0.005	18.327	0.086	0.086	0.000	0.000	0.000	0.000
130	801	PRO	0	0.089	0.029	16.541	0.139	0.139	0.000	0.000	0.000	0.000
131	802	GLN	0	0.016	0.007	16.946	0.100	0.100	0.000	0.000	0.000	0.000
132	803	GLU	-1	-0.733	-0.820	18.861	1.385	1.385	0.000	0.000	0.000	0.000
133	804	PHE	0	0.039	0.011	9.839	0.083	0.083	0.000	0.000	0.000	0.000
134	805	LEU	0	0.008	0.003	14.039	0.212	0.212	0.000	0.000	0.000	0.000
135	806	CYS	0	-0.026	-0.012	14.971	0.047	0.047	0.000	0.000	0.000	0.000
136	807	MET	0	-0.051	-0.003	14.099	-0.060	-0.060	0.000	0.000	0.000	0.000
137	808	LYS	1	0.889	0.952	9.732	-2.973	-2.973	0.000	0.000	0.000	0.000
138	809	ALA	0	-0.023	-0.020	12.410	0.035	0.035	0.000	0.000	0.000	0.000
139	810	LEU	0	0.032	0.008	15.087	-0.055	-0.055	0.000	0.000	0.000	0.000
140	811	LEU	0	-0.011	-0.004	8.856	-0.073	-0.073	0.000	0.000	0.000	0.000
141	812	LEU	0	-0.042	0.000	12.645	0.043	0.043	0.000	0.000	0.000	0.000
142	813	PHE	0	-0.027	-0.009	13.667	-0.202	-0.202	0.000	0.000	0.000	0.000
143	814	SER	0	-0.019	-0.007	13.587	-0.204	-0.204	0.000	0.000	0.000	0.000
144	815	ILE	0	-0.032	-0.005	12.680	0.006	0.006	0.000	0.000	0.000	0.000
145	816	ILE	0	0.020	0.040	15.750	-0.019	-0.019	0.000	0.000	0.000	0.000
146	817	PRO	0	0.013	-0.012	18.830	-0.001	-0.001	0.000	0.000	0.000	0.000
147	818	VAL	0	-0.037	-0.029	20.151	0.023	0.023	0.000	0.000	0.000	0.000
148	819	ASP	-1	-0.960	-0.969	23.073	0.186	0.186	0.000	0.000	0.000	0.000
149	820	GLY	0	0.028	0.033	23.793	-0.006	-0.006	0.000	0.000	0.000	0.000
150	821	LEU	0	-0.083	-0.043	20.259	-0.039	-0.039	0.000	0.000	0.000	0.000
151	822	LYS	1	0.925	0.951	24.094	-0.154	-0.154	0.000	0.000	0.000	0.000
152	823	ASN	0	-0.085	-0.054	26.023	-0.021	-0.021	0.000	0.000	0.000	0.000
153	824	GLN	0	0.038	0.030	23.249	0.009	0.009	0.000	0.000	0.000	0.000
154	825	LYS	1	1.011	1.005	26.360	-0.266	-0.266	0.000	0.000	0.000	0.000
155	826	PHE	0	0.042	0.016	27.309	0.026	0.026	0.000	0.000	0.000	0.000
156	827	PHE	0	0.006	0.009	19.083	0.062	0.062	0.000	0.000	0.000	0.000
157	828	ASP	-1	-0.879	-0.959	23.625	0.741	0.741	0.000	0.000	0.000	0.000
158	829	GLU	-1	-0.920	-0.977	25.348	0.628	0.628	0.000	0.000	0.000	0.000
159	830	LEU	0	-0.003	0.020	21.744	0.041	0.041	0.000	0.000	0.000	0.000
160	831	ARG	1	0.911	0.941	17.806	-1.206	-1.206	0.000	0.000	0.000	0.000
161	832	MET	0	0.003	0.010	21.973	0.063	0.063	0.000	0.000	0.000	0.000
162	833	ASN	0	-0.082	-0.047	25.017	-0.024	-0.024	0.000	0.000	0.000	0.000
163	834	TYR	0	0.036	0.001	19.103	0.030	0.030	0.000	0.000	0.000	0.000
164	835	ILE	0	-0.017	0.003	21.138	0.104	0.104	0.000	0.000	0.000	0.000
165	836	LYS	1	1.007	1.006	22.874	-0.649	-0.649	0.000	0.000	0.000	0.000
166	837	GLU	-1	-0.814	-0.906	23.140	0.902	0.902	0.000	0.000	0.000	0.000
167	838	LEU	0	0.044	0.011	18.967	0.007	0.007	0.000	0.000	0.000	0.000
168	839	ASP	-1	-1.004	-0.998	22.376	0.871	0.871	0.000	0.000	0.000	0.000
169	840	ARG	1	0.903	0.944	25.491	-0.855	-0.855	0.000	0.000	0.000	0.000
170	841	ILE	0	-0.036	-0.023	21.804	-0.047	-0.047	0.000	0.000	0.000	0.000
171	842	ILE	0	-0.031	-0.005	22.495	0.003	0.003	0.000	0.000	0.000	0.000
172	843	ALA	0	0.019	0.006	25.612	-0.044	-0.044	0.000	0.000	0.000	0.000
173	844	CYS	0	-0.032	-0.015	27.345	-0.046	-0.046	0.000	0.000	0.000	0.000
174	845	LYS	1	0.886	0.927	25.119	-0.933	-0.933	0.000	0.000	0.000	0.000
175	846	ARG	1	0.788	0.885	23.855	-1.095	-1.095	0.000	0.000	0.000	0.000
176	847	LYS	1	0.980	1.002	30.939	-0.555	-0.555	0.000	0.000	0.000	0.000
177	848	ASN	0	-0.001	-0.023	32.797	-0.016	-0.016	0.000	0.000	0.000	0.000
178	849	PRO	0	0.080	0.067	32.670	0.022	0.022	0.000	0.000	0.000	0.000
179	850	THR	0	0.089	0.012	33.003	0.035	0.035	0.000	0.000	0.000	0.000
180	851	SER	0	-0.018	0.000	32.255	0.010	0.010	0.000	0.000	0.000	0.000
181	852	CYS	0	-0.054	-0.002	28.743	0.039	0.039	0.000	0.000	0.000	0.000
182	853	SER	0	0.058	0.012	27.561	0.067	0.067	0.000	0.000	0.000	0.000
183	854	ARG	1	0.968	0.991	27.067	-0.760	-0.760	0.000	0.000	0.000	0.000
184	855	ARG	1	0.827	0.921	20.786	-1.300	-1.300	0.000	0.000	0.000	0.000
185	856	PHE	0	0.074	0.027	23.078	0.099	0.099	0.000	0.000	0.000	0.000
186	857	TYR	0	0.058	0.024	22.087	0.120	0.120	0.000	0.000	0.000	0.000
187	858	GLN	0	0.030	0.020	20.937	0.004	0.004	0.000	0.000	0.000	0.000
188	859	LEU	0	0.020	0.010	18.098	0.121	0.121	0.000	0.000	0.000	0.000
189	860	THR	0	0.016	0.004	17.209	0.129	0.129	0.000	0.000	0.000	0.000
190	861	LYS	1	0.882	0.953	17.759	-1.089	-1.089	0.000	0.000	0.000	0.000
191	862	LEU	0	0.073	0.048	13.429	0.075	0.075	0.000	0.000	0.000	0.000
192	863	LEU	0	0.002	0.051	12.889	0.245	0.245	0.000	0.000	0.000	0.000
193	864	ASP	-1	-0.771	-0.886	13.680	1.587	1.587	0.000	0.000	0.000	0.000
194	865	SER	0	-0.128	-0.133	12.708	0.120	0.120	0.000	0.000	0.000	0.000
195	866	VAL	0	0.021	0.007	7.840	0.118	0.118	0.000	0.000	0.000	0.000
196	867	GLN	0	0.013	0.004	8.999	0.505	0.505	0.000	0.000	0.000	0.000
197	868	PRO	0	-0.044	-0.028	10.576	0.003	0.003	0.000	0.000	0.000	0.000
198	869	ILE	0	0.045	0.033	5.719	-0.228	-0.228	0.000	0.000	0.000	0.000
199	870	ALA	0	0.017	0.011	6.117	0.054	0.054	0.000	0.000	0.000	0.000
200	871	ARG	1	0.904	0.954	7.177	-0.698	-0.698	0.000	0.000	0.000	0.000
201	872	GLU	-1	-0.846	-0.936	8.333	0.993	0.993	0.000	0.000	0.000	0.000
202	873	LEU	0	-0.027	-0.013	2.079	-2.985	-1.979	2.988	-1.066	-2.928	0.004
203	874	HIS	0	0.015	0.013	4.814	-0.777	-0.594	-0.001	-0.005	-0.177	0.000
204	875	GLN	0	0.009	0.015	6.972	-0.649	-0.649	0.000	0.000	0.000	0.000
205	876	PHE	0	0.001	-0.010	3.220	-1.024	-0.486	0.028	-0.082	-0.484	0.001
206	877	THR	0	-0.007	-0.021	2.235	-1.387	-1.756	3.940	-0.867	-2.705	-0.002
207	878	PHE	0	-0.001	0.008	3.677	-1.158	-0.966	0.010	0.007	-0.209	0.000
208	879	ASP	-1	-0.875	-0.948	7.429	-1.750	-1.750	0.000	0.000	0.000	0.000
209	880	LEU	0	-0.095	-0.058	3.303	-0.084	0.220	0.023	-0.065	-0.262	0.000
210	881	LEU	0	0.047	0.034	6.445	0.080	0.080	0.000	0.000	0.000	0.000
211	882	ILE	0	0.012	0.027	7.780	0.319	0.319	0.000	0.000	0.000	0.000
212	883	LYS	1	0.939	0.969	8.660	3.229	3.229	0.000	0.000	0.000	0.000
213	884	SER	0	-0.049	-0.023	7.958	0.233	0.233	0.000	0.000	0.000	0.000
214	885	HIS	1	0.951	0.971	9.625	2.209	2.209	0.000	0.000	0.000	0.000
215	886	MET	0	-0.044	-0.038	12.848	0.268	0.268	0.000	0.000	0.000	0.000
216	887	VAL	0	-0.079	-0.026	8.799	0.154	0.154	0.000	0.000	0.000	0.000
217	888	SER	0	0.010	0.007	11.138	-0.122	-0.122	0.000	0.000	0.000	0.000
218	889	VAL	0	-0.030	-0.012	5.158	-0.141	-0.141	0.000	0.000	0.000	0.000
219	890	ASP	-1	-0.861	-0.935	8.132	-4.806	-4.806	0.000	0.000	0.000	0.000
220	891	PHE	0	-0.057	-0.041	3.075	-3.704	-3.033	0.057	-0.217	-0.511	-0.002
221	892	PRO	0	0.025	0.020	5.301	0.953	0.953	0.000	0.000	0.000	0.000
222	893	GLU	-1	-0.890	-0.938	7.976	-2.317	-2.317	0.000	0.000	0.000	0.000
223	894	MET	0	0.022	0.003	9.387	0.244	0.244	0.000	0.000	0.000	0.000
224	895	MET	0	-0.053	-0.018	3.564	-1.839	-1.216	0.378	-0.224	-0.777	-0.003
225	896	ALA	0	0.010	0.009	5.903	0.384	0.384	0.000	0.000	0.000	0.000
226	897	GLU	-1	-0.901	-0.940	7.602	-0.596	-0.596	0.000	0.000	0.000	0.000
227	898	ILE	0	0.047	0.022	6.710	0.527	0.527	0.000	0.000	0.000	0.000
228	899	ILE	0	-0.036	-0.034	2.658	0.171	0.593	0.238	-0.121	-0.538	0.000
229	900	SER	0	-0.057	-0.031	7.249	0.388	0.388	0.000	0.000	0.000	0.000
230	901	VAL	0	0.022	0.003	10.690	0.293	0.293	0.000	0.000	0.000	0.000
231	902	GLN	0	-0.029	-0.014	10.779	0.262	0.262	0.000	0.000	0.000	0.000
232	903	VAL	0	-0.006	0.008	6.794	0.312	0.312	0.000	0.000	0.000	0.000
233	904	PRO	0	0.053	0.027	10.235	0.225	0.225	0.000	0.000	0.000	0.000
234	905	LYS	1	0.893	0.973	13.073	0.125	0.125	0.000	0.000	0.000	0.000
235	906	ILE	0	0.027	0.026	10.888	0.054	0.054	0.000	0.000	0.000	0.000
236	907	LEU	0	-0.063	-0.030	9.605	0.065	0.065	0.000	0.000	0.000	0.000
237	908	SER	0	-0.046	-0.043	14.083	-0.002	-0.002	0.000	0.000	0.000	0.000
238	909	GLY	0	-0.050	-0.028	17.056	-0.008	-0.008	0.000	0.000	0.000	0.000
239	910	LYS	1	0.971	0.988	18.291	0.123	0.123	0.000	0.000	0.000	0.000
240	911	VAL	0	-0.007	-0.006	15.333	0.023	0.023	0.000	0.000	0.000	0.000
241	912	LYS	1	0.944	0.978	16.313	-0.438	-0.438	0.000	0.000	0.000	0.000
242	913	PRO	0	0.017	0.006	14.062	-0.007	-0.007	0.000	0.000	0.000	0.000
243	914	ILE	0	-0.018	-0.017	16.199	-0.124	-0.124	0.000	0.000	0.000	0.000
244	915	TYR	0	-0.018	-0.006	15.245	0.219	0.219	0.000	0.000	0.000	0.000
245	916	PHE	0	-0.024	-0.010	17.342	-0.122	-0.122	0.000	0.000	0.000	0.000
246	917	HIS	1	0.840	0.928	20.317	-1.236	-1.236	0.000	0.000	0.000	0.000
247	918	WAT	0	-0.035	-0.027	15.931	0.070	0.070	0.000	0.000	0.000	0.000
248	919	WAT	0	0.027	0.010	13.713	-0.001	-0.001	0.000	0.000	0.000	0.000
249	920	WAT	0	0.001	0.000	14.369	0.029	0.029	0.000	0.000	0.000	0.000
250	921	WAT	0	0.028	0.015	26.731	-0.014	-0.014	0.000	0.000	0.000	0.000
251	922	WAT	0	-0.010	-0.003	18.767	-0.012	-0.012	0.000	0.000	0.000	0.000
252	923	WAT	0	0.021	0.006	29.422	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #253(:924:HFT)