FMO DATABASE

FMODB ID: KRN93

Calculation Name: 3A2J-A-Other268

Preferred Name: Vitamin D receptor

Target Type: SINGLE PROTEIN

Ligand Name: (1s,3r,5z,7e,20s,23s)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one

ligand 3-letter code: TEJ

PDB ID: 3A2J

Chain ID: A

ChEMBL ID: CHEMBL1977

UniProt ID: P11473

Base Structure: Fitting by using GROMACS 2018

Registration Date: 2021-07-02

Reference: https://doi.org/10.1016/j.bpc.2020.106540

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	AMBER18:AMBER14SB
Restraint	OptAll
Protonation	PROPKA
Complement	Insert 2 amino acids from other VDR structure(1DB1).
Water	Shell water (8 angstrom) from ligand.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	267
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3735406.654428
FMO2-HF: Nuclear repulsion	3629778.141436
FMO2-HF: Total energy	-105628.512992
FMO2-MP2: Total energy	-105932.558778

3D Structure

Snapshot

Ligand structure

MOL

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.
-158.621	-95.114	139.799	-51.691	-151.612	0.070

Interactive mode: IFIE and PIEDA for fragment #258(:258:MOL )

Summations of interaction energy for fragment #258(:258:MOL )

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.
-158.621	-95.114	139.799	-51.691	-151.612	-0.07

Interaction energy analysis for fragmet #258(:258:MOL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.022

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	1	ACE	0	-0.611	-0.578	35.057	-0.278	-0.278	0.000	0.000	0.000	0.000
2	2	ASP	-1	-0.714	-0.899	35.139	0.486	0.486	0.000	0.000	0.000	0.000
3	3	SER	0	0.365	0.475	30.388	0.010	0.010	0.000	0.000	0.000	0.000
4	4	LEU	0	0.041	0.033	32.153	0.016	0.016	0.000	0.000	0.000	0.000
5	5	ARG	1	0.904	0.946	27.902	-0.391	-0.391	0.000	0.000	0.000	0.000
6	6	PRO	0	0.018	0.028	29.763	-0.009	-0.009	0.000	0.000	0.000	0.000
7	7	LYS	1	0.988	0.973	28.823	-0.380	-0.380	0.000	0.000	0.000	0.000
8	8	LEU	0	0.006	0.008	22.470	-0.007	-0.007	0.000	0.000	0.000	0.000
9	9	SER	0	0.023	0.011	26.312	-0.004	-0.004	0.000	0.000	0.000	0.000
10	10	GLU	-1	-0.848	-0.935	25.877	0.532	0.532	0.000	0.000	0.000	0.000
11	11	GLU	-1	-0.885	-0.937	24.078	0.675	0.675	0.000	0.000	0.000	0.000
12	12	GLN	0	0.035	0.015	22.828	0.041	0.041	0.000	0.000	0.000	0.000
13	13	GLN	0	-0.060	-0.043	21.290	0.077	0.077	0.000	0.000	0.000	0.000
14	14	ARG	1	0.983	0.993	20.424	-0.610	-0.610	0.000	0.000	0.000	0.000
15	15	ILE	0	0.022	0.019	18.324	0.064	0.064	0.000	0.000	0.000	0.000
16	16	ILE	0	0.003	0.000	16.690	0.104	0.104	0.000	0.000	0.000	0.000
17	17	ALA	0	-0.009	-0.011	15.550	0.129	0.129	0.000	0.000	0.000	0.000
18	18	ILE	0	0.010	0.007	15.483	0.055	0.055	0.000	0.000	0.000	0.000
19	19	LEU	0	0.018	0.013	12.796	0.087	0.087	0.000	0.000	0.000	0.000
20	20	LEU	0	-0.020	-0.014	11.029	0.264	0.264	0.000	0.000	0.000	0.000
21	21	ASP	-1	-0.873	-0.910	10.706	1.388	1.388	0.000	0.000	0.000	0.000
22	22	ALA	0	0.037	0.005	10.392	0.053	0.053	0.000	0.000	0.000	0.000
23	23	HIS	0	-0.058	-0.029	5.587	0.135	0.135	0.000	0.000	0.000	0.000
24	24	HIS	1	0.826	0.895	5.984	-2.104	-2.104	0.000	0.000	0.000	0.000
25	25	LYS	1	0.878	0.939	7.061	-1.184	-1.184	0.000	0.000	0.000	0.000
26	26	THR	0	-0.076	-0.038	5.192	-0.225	-0.225	0.000	0.000	0.000	0.000
27	27	TYR	0	0.077	0.010	1.954	-12.349	-8.668	14.969	-6.695	-11.955	-0.038
28	28	ASP	-1	-0.707	-0.771	1.940	-5.217	-8.307	8.085	-1.411	-3.584	0.014
29	29	PRO	0	-0.008	0.009	3.369	0.885	1.504	0.163	-0.111	-0.671	0.000
30	30	THR	0	-0.083	-0.075	5.474	-1.403	-1.308	-0.001	-0.004	-0.090	0.000
31	31	TYR	0	0.003	-0.010	2.330	-5.137	-1.359	2.814	-2.047	-4.546	-0.007
32	32	SER	0	0.007	-0.004	4.634	-1.443	-1.324	-0.001	-0.003	-0.115	0.000
33	33	ASP	-1	-0.764	-0.844	5.255	-1.106	-1.106	0.000	0.000	0.000	0.000
34	34	PHE	0	-0.018	-0.038	2.370	-3.769	-1.060	2.660	-1.262	-4.107	-0.010
35	35	CYS	0	-0.057	-0.021	7.220	0.097	0.097	0.000	0.000	0.000	0.000
36	36	GLN	0	-0.029	-0.015	9.725	0.145	0.145	0.000	0.000	0.000	0.000
37	37	PHE	0	-0.053	-0.005	4.897	-0.036	-0.036	0.000	0.000	0.000	0.000
38	38	ARG	1	0.779	0.863	8.203	0.031	0.031	0.000	0.000	0.000	0.000
39	39	PRO	0	0.031	-0.002	8.701	-0.198	-0.198	0.000	0.000	0.000	0.000
40	40	PRO	0	-0.004	0.011	6.397	-0.130	-0.130	0.000	0.000	0.000	0.000
41	41	VAL	0	0.018	0.001	7.143	0.067	0.067	0.000	0.000	0.000	0.000
42	42	ARG	1	0.799	0.888	7.393	1.922	1.922	0.000	0.000	0.000	0.000
43	43	VAL	0	-0.034	-0.002	8.898	0.264	0.264	0.000	0.000	0.000	0.000
44	44	ASN	0	-0.025	-0.023	10.919	-0.162	-0.162	0.000	0.000	0.000	0.000
45	45	ASP	-1	-0.848	-0.931	9.040	-2.634	-2.634	0.000	0.000	0.000	0.000
46	46	GLY	0	0.059	0.042	11.837	0.174	0.174	0.000	0.000	0.000	0.000
47	47	GLY	0	-0.022	-0.027	10.256	-0.218	-0.218	0.000	0.000	0.000	0.000
48	48	GLY	0	0.037	0.028	8.127	-0.667	-0.667	0.000	0.000	0.000	0.000
49	49	SER	0	-0.009	0.001	8.722	0.501	0.501	0.000	0.000	0.000	0.000
50	50	VAL	0	0.016	0.011	8.137	0.129	0.129	0.000	0.000	0.000	0.000
51	51	THR	0	0.008	0.007	9.759	0.156	0.156	0.000	0.000	0.000	0.000
52	52	LEU	0	0.018	0.008	10.480	0.133	0.133	0.000	0.000	0.000	0.000
53	53	GLU	-1	-0.809	-0.920	5.764	-4.335	-4.335	0.000	0.000	0.000	0.000
54	54	LEU	0	0.015	0.010	7.352	0.249	0.249	0.000	0.000	0.000	0.000
55	55	SER	0	-0.047	-0.005	9.268	0.298	0.298	0.000	0.000	0.000	0.000
56	56	GLN	0	-0.001	-0.015	9.141	0.196	0.196	0.000	0.000	0.000	0.000
57	57	LEU	0	-0.062	-0.018	6.239	0.228	0.228	0.000	0.000	0.000	0.000
58	58	SER	0	0.008	-0.014	5.820	0.118	0.118	0.000	0.000	0.000	0.000
59	59	MET	0	-0.035	-0.001	2.455	-0.606	0.294	0.848	-0.438	-1.309	0.002
60	60	LEU	0	-0.022	-0.003	2.022	-2.540	-2.550	10.748	-4.058	-6.680	0.005
61	61	PRO	0	0.004	-0.009	2.938	0.038	-1.106	0.154	2.136	-1.146	-0.010
62	62	HIS	0	0.038	0.028	5.262	0.148	0.360	-0.001	-0.009	-0.203	0.000
63	63	LEU	0	0.018	-0.001	2.119	-1.684	-1.970	9.135	-2.094	-6.755	0.007
64	64	ALA	0	0.000	0.013	2.768	-0.769	0.566	0.329	-0.179	-1.485	-0.003
65	65	ASP	-1	-0.770	-0.868	4.123	0.901	1.141	0.003	-0.034	-0.208	0.000
66	66	LEU	0	-0.006	0.009	2.162	-4.805	-1.494	4.051	-1.331	-6.031	0.003
67	67	VAL	0	-0.022	0.002	2.501	-8.404	-5.096	4.462	-1.818	-5.951	0.018
68	68	SER	0	0.082	0.046	4.487	-0.007	0.299	-0.001	-0.013	-0.291	0.000
69	69	TYR	0	-0.083	-0.067	2.257	-1.831	-0.825	1.591	-0.570	-2.026	-0.004
70	70	SER	0	-0.013	-0.024	1.823	-13.738	-15.030	11.091	-4.364	-5.435	-0.029
71	71	ILE	0	0.011	0.020	3.682	1.904	2.504	0.003	-0.178	-0.425	-0.001
72	72	GLN	0	-0.056	-0.041	6.965	-0.090	-0.090	0.000	0.000	0.000	0.000
73	73	LYS	1	0.769	0.904	2.211	0.717	1.245	1.115	-0.394	-1.248	-0.001
74	74	VAL	0	0.024	0.008	5.284	0.447	0.447	0.000	0.000	0.000	0.000
75	75	ILE	0	0.007	0.001	7.687	-0.225	-0.225	0.000	0.000	0.000	0.000
76	76	GLY	0	-0.025	-0.012	9.353	-0.137	-0.137	0.000	0.000	0.000	0.000
77	77	PHE	0	-0.013	-0.023	7.681	-0.025	-0.025	0.000	0.000	0.000	0.000
78	78	ALA	0	0.034	0.010	9.747	-0.138	-0.138	0.000	0.000	0.000	0.000
79	79	LYS	1	0.916	0.959	12.846	-1.337	-1.337	0.000	0.000	0.000	0.000
80	80	MET	0	-0.069	-0.021	10.368	-0.165	-0.165	0.000	0.000	0.000	0.000
81	81	ILE	0	-0.004	0.019	13.470	-0.036	-0.036	0.000	0.000	0.000	0.000
82	82	PRO	0	-0.054	-0.039	15.885	-0.085	-0.085	0.000	0.000	0.000	0.000
83	83	GLY	0	0.085	0.043	19.583	-0.009	-0.009	0.000	0.000	0.000	0.000
84	84	PHE	0	-0.005	0.014	15.993	-0.023	-0.023	0.000	0.000	0.000	0.000
85	85	ARG	1	0.919	0.940	16.963	-0.931	-0.931	0.000	0.000	0.000	0.000
86	86	ASP	-1	-0.930	-0.950	20.682	0.688	0.688	0.000	0.000	0.000	0.000
87	87	LEU	0	-0.023	0.018	20.447	-0.042	-0.042	0.000	0.000	0.000	0.000
88	88	THR	0	0.028	-0.007	23.912	0.011	0.011	0.000	0.000	0.000	0.000
89	89	SER	0	-0.014	-0.028	21.779	0.049	0.049	0.000	0.000	0.000	0.000
90	90	GLU	-1	-0.914	-0.948	19.939	0.753	0.753	0.000	0.000	0.000	0.000
91	91	ASP	-1	-0.692	-0.837	19.009	0.828	0.828	0.000	0.000	0.000	0.000
92	92	GLN	0	-0.069	-0.037	18.311	0.160	0.160	0.000	0.000	0.000	0.000
93	93	ILE	0	-0.018	-0.013	14.944	0.192	0.192	0.000	0.000	0.000	0.000
94	94	VAL	0	0.030	0.018	14.208	0.264	0.264	0.000	0.000	0.000	0.000
95	95	LEU	0	0.016	0.040	14.379	0.115	0.115	0.000	0.000	0.000	0.000
96	96	LEU	0	-0.052	0.004	11.559	0.207	0.207	0.000	0.000	0.000	0.000
97	97	LYS	1	0.808	0.894	9.854	-1.342	-1.342	0.000	0.000	0.000	0.000
98	98	SER	0	-0.053	-0.034	9.611	0.233	0.233	0.000	0.000	0.000	0.000
99	99	SER	0	-0.003	-0.032	10.494	-0.146	-0.146	0.000	0.000	0.000	0.000
100	100	ALA	0	0.014	0.000	7.977	0.150	0.150	0.000	0.000	0.000	0.000
101	101	ILE	0	0.013	0.012	2.344	-2.008	-0.643	3.497	-0.867	-3.995	0.002
102	102	GLU	-1	-0.705	-0.827	4.179	0.323	0.618	0.000	-0.036	-0.258	0.000
103	103	VAL	0	0.016	0.000	6.683	0.202	0.202	0.000	0.000	0.000	0.000
104	104	ILE	0	-0.004	0.006	2.237	-2.568	-0.289	5.271	-1.534	-6.016	0.009
105	105	MET	0	-0.042	0.005	2.176	-1.967	0.664	3.264	-1.335	-4.559	-0.002
106	106	LEU	0	-0.007	-0.004	3.623	0.020	0.080	0.009	0.210	-0.279	0.000
107	107	ARG	1	0.867	0.911	2.618	-11.532	-7.911	1.010	-1.285	-3.347	0.009
108	108	SER	0	0.000	-0.007	2.304	-7.054	-3.302	7.275	-3.678	-7.348	0.011
109	109	ASN	0	-0.023	-0.026	3.337	-1.834	-1.961	0.048	0.882	-0.802	0.002
110	110	GLU	-1	-0.874	-0.933	4.324	2.945	3.172	-0.001	-0.021	-0.205	0.000
111	111	SER	0	0.026	0.015	1.939	-11.375	-10.574	6.728	-3.453	-4.076	0.022
112	112	PHE	0	-0.043	-0.012	4.568	-2.048	-1.713	0.000	-0.025	-0.310	0.000
113	113	THR	0	-0.015	-0.001	6.867	-0.050	-0.050	0.000	0.000	0.000	0.000
114	114	MET	0	-0.041	-0.044	10.237	-0.263	-0.263	0.000	0.000	0.000	0.000
115	115	ASP	-1	-0.898	-0.938	12.922	0.032	0.032	0.000	0.000	0.000	0.000
116	116	ASP	-1	-0.822	-0.880	10.782	-0.729	-0.729	0.000	0.000	0.000	0.000
117	117	MET	0	-0.074	-0.012	9.602	-0.142	-0.142	0.000	0.000	0.000	0.000
118	118	SER	0	-0.010	-0.034	6.177	-0.472	-0.472	0.000	0.000	0.000	0.000
119	119	TRP	0	0.027	-0.007	2.398	-10.358	-2.968	5.042	-2.291	-10.141	-0.018
120	120	THR	0	-0.039	-0.012	4.464	-1.387	-1.141	-0.001	-0.015	-0.230	0.000
121	121	CYS	0	-0.028	-0.005	2.873	-0.691	-1.331	4.289	-0.996	-2.654	-0.005
122	122	GLY	0	0.038	0.029	5.469	0.012	0.012	0.000	0.000	0.000	0.000
123	123	ASN	0	-0.020	-0.014	9.162	-0.210	-0.210	0.000	0.000	0.000	0.000
124	124	GLN	0	-0.013	-0.006	10.787	-0.081	-0.081	0.000	0.000	0.000	0.000
125	125	ASP	-1	-0.848	-0.934	10.572	-1.213	-1.213	0.000	0.000	0.000	0.000
126	126	TYR	0	0.052	0.006	5.723	-0.473	-0.473	0.000	0.000	0.000	0.000
127	127	LYS	1	0.820	0.926	5.752	0.484	0.484	0.000	0.000	0.000	0.000
128	128	TYR	0	0.033	0.021	2.654	-2.686	0.147	0.678	-0.658	-2.853	-0.003
129	129	ARG	1	0.897	0.941	4.823	1.628	1.810	-0.001	-0.004	-0.177	0.000
130	130	VAL	0	0.072	0.026	6.044	-0.761	-0.761	0.000	0.000	0.000	0.000
131	131	SER	0	0.000	-0.018	6.562	-0.629	-0.629	0.000	0.000	0.000	0.000
132	132	ASP	-1	-0.804	-0.879	5.351	-2.793	-2.793	0.000	0.000	0.000	0.000
133	133	VAL	0	-0.008	-0.011	2.197	-4.090	-2.253	4.943	-1.272	-5.508	-0.002
134	134	THR	0	0.018	0.003	2.478	-6.378	-4.993	3.031	-1.426	-2.990	-0.020
135	135	LYS	1	0.773	0.890	3.055	1.612	2.962	0.265	-0.420	-1.196	-0.005
136	136	ALA	0	-0.063	-0.046	2.716	-0.476	0.743	4.619	-1.518	-4.320	0.012
137	137	GLY	0	0.052	0.015	4.194	0.169	0.467	0.011	0.006	-0.315	0.001
138	138	PHE	0	-0.042	-0.016	2.484	-10.103	-4.598	6.171	-2.849	-8.828	-0.038
139	139	SER	0	0.046	0.005	4.644	0.167	0.292	-0.001	-0.011	-0.114	0.000
140	140	LEU	0	0.013	-0.018	7.001	-0.550	-0.550	0.000	0.000	0.000	0.000
141	141	GLU	-1	-0.883	-0.933	8.944	-1.637	-1.637	0.000	0.000	0.000	0.000
142	142	LEU	0	-0.014	0.011	2.866	-0.852	-0.003	0.326	-0.147	-1.028	0.000
143	143	ILE	0	-0.035	-0.021	3.442	0.037	0.546	0.010	-0.053	-0.466	0.000
144	144	GLU	-1	-0.898	-0.955	5.662	-1.465	-1.465	0.000	0.000	0.000	0.000
145	145	PRO	0	-0.007	-0.003	8.802	0.423	0.423	0.000	0.000	0.000	0.000
146	146	LEU	0	0.018	0.013	2.403	-1.349	0.092	1.714	-0.447	-2.708	-0.002
147	147	ILE	0	0.024	0.014	6.278	0.717	0.717	0.000	0.000	0.000	0.000
148	148	LYS	1	0.949	0.972	8.189	1.079	1.079	0.000	0.000	0.000	0.000
149	149	PHE	0	-0.007	-0.014	5.335	0.273	0.273	0.000	0.000	0.000	0.000
150	150	GLN	0	0.034	0.028	3.229	0.488	0.878	0.010	-0.069	-0.331	0.000
151	151	VAL	0	0.022	-0.001	7.871	0.373	0.373	0.000	0.000	0.000	0.000
152	152	GLY	0	-0.059	-0.042	11.483	0.151	0.151	0.000	0.000	0.000	0.000
153	153	LEU	0	0.004	-0.001	8.047	0.031	0.031	0.000	0.000	0.000	0.000
154	154	LYS	1	0.866	0.938	8.626	-1.798	-1.798	0.000	0.000	0.000	0.000
155	155	LYS	1	0.902	0.949	12.647	-0.157	-0.157	0.000	0.000	0.000	0.000
156	156	LEU	0	-0.054	-0.014	14.340	-0.088	-0.088	0.000	0.000	0.000	0.000
157	157	ASN	0	-0.092	-0.041	14.843	0.012	0.012	0.000	0.000	0.000	0.000
158	158	LEU	0	-0.003	0.001	12.014	-0.086	-0.086	0.000	0.000	0.000	0.000
159	159	HIS	1	0.852	0.913	13.159	-0.915	-0.915	0.000	0.000	0.000	0.000
160	160	GLU	-1	-0.728	-0.859	10.019	2.342	2.342	0.000	0.000	0.000	0.000
161	161	GLU	-1	-0.779	-0.887	12.362	1.364	1.364	0.000	0.000	0.000	0.000
162	162	GLU	-1	-0.792	-0.892	14.973	0.967	0.967	0.000	0.000	0.000	0.000
163	163	HIS	0	-0.022	0.014	5.975	-0.513	-0.513	0.000	0.000	0.000	0.000
164	164	VAL	0	0.011	0.000	9.420	0.189	0.189	0.000	0.000	0.000	0.000
165	165	LEU	0	-0.015	-0.011	11.590	-0.079	-0.079	0.000	0.000	0.000	0.000
166	166	LEU	0	0.002	-0.001	12.141	-0.097	-0.097	0.000	0.000	0.000	0.000
167	167	MET	0	-0.006	0.026	7.285	0.380	0.380	0.000	0.000	0.000	0.000
168	168	ALA	0	0.010	0.007	11.080	-0.086	-0.086	0.000	0.000	0.000	0.000
169	169	ILE	0	-0.010	-0.005	14.149	-0.110	-0.110	0.000	0.000	0.000	0.000
170	170	CYS	0	-0.036	0.011	10.870	-0.039	-0.039	0.000	0.000	0.000	0.000
171	171	ILE	0	0.020	0.008	10.277	-0.078	-0.078	0.000	0.000	0.000	0.000
172	172	VAL	0	-0.027	-0.014	13.882	-0.091	-0.091	0.000	0.000	0.000	0.000
173	173	SER	0	-0.034	-0.026	15.851	-0.127	-0.127	0.000	0.000	0.000	0.000
174	174	PRO	0	0.048	0.027	17.831	0.028	0.028	0.000	0.000	0.000	0.000
175	175	ASP	-1	-0.847	-0.914	17.986	0.586	0.586	0.000	0.000	0.000	0.000
176	176	ARG	1	0.757	0.836	11.942	-1.209	-1.209	0.000	0.000	0.000	0.000
177	177	PRO	0	0.003	-0.016	15.069	-0.049	-0.049	0.000	0.000	0.000	0.000
178	178	GLY	0	-0.012	-0.014	17.587	0.103	0.103	0.000	0.000	0.000	0.000
179	179	VAL	0	-0.031	-0.003	18.292	0.013	0.013	0.000	0.000	0.000	0.000
180	180	GLN	0	-0.009	0.003	20.516	-0.068	-0.068	0.000	0.000	0.000	0.000
181	181	ASP	-1	-0.854	-0.944	23.902	0.493	0.493	0.000	0.000	0.000	0.000
182	182	ALA	0	-0.002	-0.017	23.513	0.030	0.030	0.000	0.000	0.000	0.000
183	183	ALA	0	0.024	0.022	24.498	0.008	0.008	0.000	0.000	0.000	0.000
184	184	LEU	0	0.023	0.016	25.447	0.008	0.008	0.000	0.000	0.000	0.000
185	185	ILE	0	-0.032	-0.013	20.563	0.047	0.047	0.000	0.000	0.000	0.000
186	186	GLU	-1	-0.913	-0.954	22.697	0.554	0.554	0.000	0.000	0.000	0.000
187	187	ALA	0	0.011	0.020	24.462	0.005	0.005	0.000	0.000	0.000	0.000
188	188	ILE	0	-0.063	-0.018	20.503	0.018	0.018	0.000	0.000	0.000	0.000
189	189	GLN	0	-0.027	-0.024	17.672	-0.031	-0.031	0.000	0.000	0.000	0.000
190	190	ASP	-1	-0.816	-0.890	21.598	0.582	0.582	0.000	0.000	0.000	0.000
191	191	ARG	1	0.802	0.898	22.273	-0.747	-0.747	0.000	0.000	0.000	0.000
192	192	LEU	0	-0.008	0.000	17.558	0.013	0.013	0.000	0.000	0.000	0.000
193	193	SER	0	0.033	0.012	20.671	0.042	0.042	0.000	0.000	0.000	0.000
194	194	ASN	0	0.016	0.004	21.963	-0.036	-0.036	0.000	0.000	0.000	0.000
195	195	THR	0	-0.052	-0.029	20.464	-0.042	-0.042	0.000	0.000	0.000	0.000
196	196	LEU	0	0.010	0.013	17.285	-0.018	-0.018	0.000	0.000	0.000	0.000
197	197	GLN	0	-0.024	-0.027	20.784	-0.022	-0.022	0.000	0.000	0.000	0.000
198	198	THR	0	-0.030	-0.027	23.959	-0.053	-0.053	0.000	0.000	0.000	0.000
199	199	TYR	0	-0.012	-0.021	18.700	-0.044	-0.044	0.000	0.000	0.000	0.000
200	200	ILE	0	0.005	0.002	19.857	-0.042	-0.042	0.000	0.000	0.000	0.000
201	201	ARG	1	0.854	0.934	22.600	-0.498	-0.498	0.000	0.000	0.000	0.000
202	202	CYS	0	-0.103	-0.035	25.272	-0.036	-0.036	0.000	0.000	0.000	0.000
203	203	ARG	1	0.954	0.987	21.732	-0.761	-0.761	0.000	0.000	0.000	0.000
204	204	HIS	1	0.800	0.893	17.807	-0.826	-0.826	0.000	0.000	0.000	0.000
205	205	PRO	0	0.016	0.024	21.880	-0.041	-0.041	0.000	0.000	0.000	0.000
206	206	PRO	0	-0.008	-0.011	23.638	0.025	0.025	0.000	0.000	0.000	0.000
207	207	PRO	0	0.059	0.022	23.924	0.008	0.008	0.000	0.000	0.000	0.000
208	208	GLY	0	0.016	-0.003	21.120	-0.012	-0.012	0.000	0.000	0.000	0.000
209	209	SER	0	0.010	-0.001	21.615	0.003	0.003	0.000	0.000	0.000	0.000
210	210	HIS	1	0.966	0.980	23.175	-0.298	-0.298	0.000	0.000	0.000	0.000
211	211	LEU	0	-0.019	-0.022	23.451	-0.010	-0.010	0.000	0.000	0.000	0.000
212	212	LEU	0	-0.009	0.014	17.668	-0.018	-0.018	0.000	0.000	0.000	0.000
213	213	TYR	0	0.075	0.025	19.082	0.014	0.014	0.000	0.000	0.000	0.000
214	214	ALA	0	0.033	0.020	19.335	0.023	0.023	0.000	0.000	0.000	0.000
215	215	LYS	1	0.871	0.923	17.646	-0.371	-0.371	0.000	0.000	0.000	0.000
216	216	MET	0	-0.001	0.015	14.851	-0.053	-0.053	0.000	0.000	0.000	0.000
217	217	ILE	0	0.062	0.035	14.536	0.055	0.055	0.000	0.000	0.000	0.000
218	218	GLN	0	-0.037	-0.017	15.710	-0.097	-0.097	0.000	0.000	0.000	0.000
219	219	LYS	1	0.809	0.911	10.895	-0.200	-0.200	0.000	0.000	0.000	0.000
220	220	LEU	0	0.028	0.010	10.995	0.010	0.010	0.000	0.000	0.000	0.000
221	221	ALA	0	-0.018	-0.009	12.170	-0.065	-0.065	0.000	0.000	0.000	0.000
222	222	ASP	-1	-0.825	-0.897	10.717	-0.222	-0.222	0.000	0.000	0.000	0.000
223	223	LEU	0	-0.024	-0.018	6.148	-0.272	-0.272	0.000	0.000	0.000	0.000
224	224	ARG	1	0.824	0.910	8.799	-0.801	-0.801	0.000	0.000	0.000	0.000
225	225	SER	0	0.032	0.020	11.340	-0.043	-0.043	0.000	0.000	0.000	0.000
226	226	LEU	0	-0.017	-0.011	5.861	-0.285	-0.285	0.000	0.000	0.000	0.000
227	227	ASN	0	-0.013	-0.018	6.445	-0.761	-0.761	0.000	0.000	0.000	0.000
228	228	GLU	-1	-0.889	-0.934	7.635	-0.603	-0.603	0.000	0.000	0.000	0.000
229	229	GLU	-1	-0.910	-0.950	8.184	-2.399	-2.399	0.000	0.000	0.000	0.000
230	230	PHE	0	-0.011	-0.015	2.548	-4.847	-3.526	6.671	-1.797	-6.195	0.003
231	231	SER	0	-0.009	-0.011	5.328	-0.259	-0.118	-0.001	-0.003	-0.138	0.000
232	232	LYS	1	0.856	0.927	7.547	1.169	1.169	0.000	0.000	0.000	0.000
233	233	GLN	0	0.028	0.025	5.724	-0.336	-0.336	0.000	0.000	0.000	0.000
234	234	TYR	0	0.017	0.010	2.243	-1.140	-0.172	1.154	-0.593	-1.530	0.001
235	235	ARG	1	0.938	0.980	4.127	0.982	1.114	0.001	-0.008	-0.125	0.000
236	236	CYS	0	0.001	0.011	7.777	0.299	0.299	0.000	0.000	0.000	0.000
237	237	LEU	0	0.014	0.001	2.468	-0.939	0.016	0.610	-0.234	-1.331	-0.001
238	238	SER	0	-0.081	-0.052	6.296	0.699	0.699	0.000	0.000	0.000	0.000
239	239	PHE	0	-0.016	-0.013	7.561	0.284	0.284	0.000	0.000	0.000	0.000
240	240	GLN	0	-0.010	0.008	9.581	0.143	0.143	0.000	0.000	0.000	0.000
241	241	PRO	0	0.039	0.003	11.179	0.162	0.162	0.000	0.000	0.000	0.000
242	242	GLU	-1	-0.894	-0.948	12.325	-0.390	-0.390	0.000	0.000	0.000	0.000
243	243	CYS	0	-0.005	0.006	6.856	0.223	0.223	0.000	0.000	0.000	0.000
244	244	SER	0	0.039	0.010	8.379	0.198	0.198	0.000	0.000	0.000	0.000
245	245	MET	0	-0.035	-0.014	9.524	0.235	0.235	0.000	0.000	0.000	0.000
246	246	LYS	1	0.852	0.948	6.150	0.444	0.444	0.000	0.000	0.000	0.000
247	247	LEU	0	0.025	0.016	3.764	-0.254	0.144	0.002	-0.033	-0.366	0.000
248	248	THR	0	0.039	-0.002	7.024	-0.221	-0.221	0.000	0.000	0.000	0.000
249	249	PRO	0	0.048	0.005	8.488	0.501	0.501	0.000	0.000	0.000	0.000
250	250	LEU	0	0.012	0.021	8.240	0.089	0.089	0.000	0.000	0.000	0.000
251	251	VAL	0	0.005	-0.004	2.893	-0.977	0.025	0.315	-0.314	-1.003	0.003
252	252	LEU	0	-0.017	-0.009	5.638	0.150	0.207	-0.001	-0.001	-0.054	0.000
253	253	GLU	-1	-0.858	-0.908	7.747	1.321	1.321	0.000	0.000	0.000	0.000
254	254	VAL	0	-0.042	-0.028	7.000	-0.447	-0.447	0.000	0.000	0.000	0.000
255	255	PHE	0	0.029	-0.002	2.778	-2.213	-0.763	0.624	-0.519	-1.555	0.005
256	256	GLY	0	-0.042	-0.005	7.289	-0.775	-0.775	0.000	0.000	0.000	0.000
257	257	NME	0	-0.037	-0.001	9.932	-0.371	-0.371	0.000	0.000	0.000	0.000
259	259	WAT	0	-0.001	0.002	6.044	0.030	0.030	0.000	0.000	0.000	0.000
260	260	WAT	0	0.009	0.011	6.984	0.028	0.028	0.000	0.000	0.000	0.000
261	261	WAT	0	-0.024	-0.021	5.149	-0.428	-0.428	0.000	0.000	0.000	0.000
262	262	WAT	0	-0.007	-0.019	6.480	0.114	0.114	0.000	0.000	0.000	0.000
263	263	WAT	0	-0.058	-0.047	6.529	-0.060	-0.060	0.000	0.000	0.000	0.000
264	264	WAT	0	0.068	0.046	7.329	0.023	0.023	0.000	0.000	0.000	0.000
265	265	WAT	0	0.004	-0.012	7.080	0.103	0.103	0.000	0.000	0.000	0.000
266	266	WAT	0	-0.062	-0.053	6.277	0.080	0.080	0.000	0.000	0.000	0.000
267	267	WAT	0	0.012	-0.004	6.617	-0.211	-0.211	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #258(:258:MOL )