FMO DATABASE

FMODB ID: V27R1

Calculation Name: 3A2J-A-Xray264

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: X-ray

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	OptHSolv
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	284
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3685797.231863
FMO2-HF: Nuclear repulsion	3579450.583372
FMO2-HF: Total energy	-106346.64849
FMO2-MP2: Total energy	-106651.663177

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.
-121.543	-79.042	83.351	-33.168	-92.687	0.017

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.
-121.543	-79.042	83.351	-33.168	-92.687	-0.017

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 : -0.018 / q_NPA : -0.004

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	-0.381	-0.412	40.458	-0.125	-0.125	0.000	0.000	0.000	0.000
2	2	ASP	-1	-0.798	-0.940	37.696	0.259	0.259	0.000	0.000	0.000	0.000
3	3	SER	0	0.192	0.358	33.583	0.009	0.009	0.000	0.000	0.000	0.000
4	4	LEU	0	0.056	0.024	35.155	-0.005	-0.005	0.000	0.000	0.000	0.000
5	5	ARG	1	0.915	0.954	30.076	-0.155	-0.155	0.000	0.000	0.000	0.000
6	6	PRO	0	-0.010	0.016	31.380	-0.011	-0.011	0.000	0.000	0.000	0.000
7	7	LYS	1	1.000	0.987	30.816	-0.150	-0.150	0.000	0.000	0.000	0.000
8	8	LEU	0	-0.001	0.001	24.640	0.005	0.005	0.000	0.000	0.000	0.000
9	9	SER	0	0.046	0.027	28.801	-0.015	-0.015	0.000	0.000	0.000	0.000
10	10	GLU	-1	-0.852	-0.940	28.522	0.218	0.218	0.000	0.000	0.000	0.000
11	11	GLU	-1	-0.880	-0.917	27.030	0.393	0.393	0.000	0.000	0.000	0.000
12	12	GLN	0	-0.002	-0.021	25.214	0.003	0.003	0.000	0.000	0.000	0.000
13	13	GLN	0	-0.039	-0.030	23.791	0.019	0.019	0.000	0.000	0.000	0.000
14	14	ARG	1	0.986	0.997	23.434	-0.333	-0.333	0.000	0.000	0.000	0.000
15	15	ILE	0	0.013	0.017	20.462	0.016	0.016	0.000	0.000	0.000	0.000
16	16	ILE	0	0.008	0.003	18.815	0.044	0.044	0.000	0.000	0.000	0.000
17	17	ALA	0	-0.005	0.005	18.184	0.018	0.018	0.000	0.000	0.000	0.000
18	18	ILE	0	-0.004	-0.006	18.326	-0.018	-0.018	0.000	0.000	0.000	0.000
19	19	LEU	0	0.026	0.013	15.141	0.029	0.029	0.000	0.000	0.000	0.000
20	20	LEU	0	-0.015	-0.016	13.789	0.071	0.071	0.000	0.000	0.000	0.000
21	21	ASP	-1	-0.920	-0.958	13.729	0.243	0.243	0.000	0.000	0.000	0.000
22	22	ALA	0	0.009	-0.016	13.694	-0.037	-0.037	0.000	0.000	0.000	0.000
23	23	HIS	0	0.002	0.013	6.259	0.494	0.494	0.000	0.000	0.000	0.000
24	24	HIS	1	0.848	0.915	9.099	-0.213	-0.213	0.000	0.000	0.000	0.000
25	25	LYS	1	0.885	0.961	11.248	-0.425	-0.425	0.000	0.000	0.000	0.000
26	26	THR	0	-0.045	-0.023	8.355	-0.158	-0.158	0.000	0.000	0.000	0.000
27	27	TYR	0	0.020	0.008	1.937	-10.992	-10.002	6.823	-3.167	-4.645	-0.038
28	28	ASP	-1	-0.713	-0.811	5.748	-1.524	-1.524	0.000	0.000	0.000	0.000
29	29	PRO	0	-0.005	0.005	5.537	-1.085	-1.085	0.000	0.000	0.000	0.000
30	30	THR	0	-0.090	-0.070	7.062	0.140	0.140	0.000	0.000	0.000	0.000
31	31	TYR	0	-0.056	-0.036	2.371	-2.076	-0.459	1.162	-0.867	-1.911	-0.009
32	32	SER	0	-0.002	0.005	6.132	0.192	0.192	0.000	0.000	0.000	0.000
33	33	ASP	-1	-0.779	-0.875	7.951	-0.742	-0.742	0.000	0.000	0.000	0.000
34	34	PHE	0	-0.025	-0.031	2.379	-1.731	-0.476	1.191	-0.469	-1.977	-0.002
35	35	CYS	0	-0.085	-0.033	7.957	0.018	0.018	0.000	0.000	0.000	0.000
36	36	GLN	0	-0.044	-0.035	11.171	0.197	0.197	0.000	0.000	0.000	0.000
37	37	PHE	0	-0.045	-0.005	5.546	0.143	0.143	0.000	0.000	0.000	0.000
38	38	ARG	1	0.799	0.872	7.067	0.776	0.776	0.000	0.000	0.000	0.000
39	39	PRO	0	0.035	0.006	10.006	-0.337	-0.337	0.000	0.000	0.000	0.000
40	40	PRO	0	-0.002	0.012	8.786	-0.142	-0.142	0.000	0.000	0.000	0.000
41	41	VAL	0	0.006	0.009	9.991	0.306	0.306	0.000	0.000	0.000	0.000
42	42	ARG	1	0.783	0.868	7.251	2.348	2.348	0.000	0.000	0.000	0.000
43	43	VAL	0	0.028	0.014	12.598	0.183	0.183	0.000	0.000	0.000	0.000
44	44	ASN	0	-0.043	-0.033	15.037	-0.083	-0.083	0.000	0.000	0.000	0.000
45	45	ASP	-1	-0.878	-0.965	13.274	-1.501	-1.501	0.000	0.000	0.000	0.000
46	46	GLY	0	0.039	0.037	15.547	0.135	0.135	0.000	0.000	0.000	0.000
47	47	GLY	0	-0.057	-0.034	12.983	-0.109	-0.109	0.000	0.000	0.000	0.000
48	48	GLY	0	0.029	0.009	11.836	-0.321	-0.321	0.000	0.000	0.000	0.000
49	49	SER	0	0.002	0.015	13.184	0.241	0.241	0.000	0.000	0.000	0.000
50	50	VAL	0	0.057	0.032	12.709	-0.013	-0.013	0.000	0.000	0.000	0.000
51	51	THR	0	0.017	0.000	13.718	-0.020	-0.020	0.000	0.000	0.000	0.000
52	52	LEU	0	-0.024	-0.005	15.090	0.048	0.048	0.000	0.000	0.000	0.000
53	53	GLU	-1	-0.875	-0.950	10.163	-1.809	-1.809	0.000	0.000	0.000	0.000
54	54	LEU	0	-0.003	-0.018	10.541	-0.140	-0.140	0.000	0.000	0.000	0.000
55	55	SER	0	-0.057	-0.001	12.076	0.093	0.093	0.000	0.000	0.000	0.000
56	56	GLN	0	-0.008	-0.015	12.732	-0.049	-0.049	0.000	0.000	0.000	0.000
57	57	LEU	0	-0.039	-0.007	7.017	0.010	0.010	0.000	0.000	0.000	0.000
58	58	SER	0	0.011	0.001	7.987	-0.201	-0.201	0.000	0.000	0.000	0.000
59	59	MET	0	-0.012	0.011	6.087	0.358	0.358	0.000	0.000	0.000	0.000
60	60	LEU	0	-0.015	0.005	2.301	-1.816	-1.867	1.786	-0.318	-1.417	-0.002
61	61	PRO	0	-0.005	-0.007	3.677	-1.278	-0.840	0.009	-0.188	-0.259	-0.001
62	62	HIS	0	0.022	0.023	6.070	0.049	0.049	0.000	0.000	0.000	0.000
63	63	LEU	0	0.016	-0.002	2.293	-3.041	-0.346	2.202	-0.781	-4.115	-0.002
64	64	ALA	0	-0.005	0.006	2.496	-0.735	0.949	1.671	-1.139	-2.216	-0.004
65	65	ASP	-1	-0.771	-0.865	3.114	2.428	1.690	0.130	1.010	-0.401	0.000
66	66	LEU	0	-0.013	0.014	2.284	-3.811	-0.310	2.682	-1.148	-5.036	0.008
67	67	VAL	0	-0.007	-0.005	2.448	-4.669	-1.831	3.533	-1.436	-4.934	0.004
68	68	SER	0	0.061	0.031	4.668	0.480	0.725	-0.001	-0.010	-0.234	0.000
69	69	TYR	0	-0.075	-0.045	4.305	-0.072	0.181	-0.001	-0.012	-0.239	0.000
70	70	SER	0	-0.015	-0.018	1.889	-9.352	-10.806	8.391	-3.119	-3.819	-0.028
71	71	ILE	0	0.002	0.007	3.903	1.040	1.453	0.000	-0.145	-0.268	0.000
72	72	GLN	0	-0.046	-0.020	7.180	-0.152	-0.152	0.000	0.000	0.000	0.000
73	73	LYS	1	0.902	0.970	5.654	-0.228	-0.228	0.000	0.000	0.000	0.000
74	74	VAL	0	0.020	0.016	5.615	-0.124	-0.124	0.000	0.000	0.000	0.000
75	75	ILE	0	0.027	0.010	8.199	-0.382	-0.382	0.000	0.000	0.000	0.000
76	76	GLY	0	-0.046	-0.025	10.981	-0.208	-0.208	0.000	0.000	0.000	0.000
77	77	PHE	0	-0.002	-0.003	9.793	-0.146	-0.146	0.000	0.000	0.000	0.000
78	78	ALA	0	0.062	0.016	11.662	-0.168	-0.168	0.000	0.000	0.000	0.000
79	79	LYS	1	0.894	0.950	13.760	-1.050	-1.050	0.000	0.000	0.000	0.000
80	80	MET	0	-0.074	-0.029	14.040	-0.169	-0.169	0.000	0.000	0.000	0.000
81	81	ILE	0	-0.002	0.027	13.817	-0.079	-0.079	0.000	0.000	0.000	0.000
82	82	PRO	0	-0.035	-0.032	17.482	-0.041	-0.041	0.000	0.000	0.000	0.000
83	83	GLY	0	0.065	0.022	21.259	0.011	0.011	0.000	0.000	0.000	0.000
84	84	PHE	0	0.010	0.023	16.746	-0.002	-0.002	0.000	0.000	0.000	0.000
85	85	ARG	1	0.900	0.925	19.931	-0.609	-0.609	0.000	0.000	0.000	0.000
86	86	ASP	-1	-0.913	-0.939	22.323	0.513	0.513	0.000	0.000	0.000	0.000
87	87	LEU	0	-0.028	0.009	20.839	-0.020	-0.020	0.000	0.000	0.000	0.000
88	88	THR	0	0.091	0.045	24.357	0.017	0.017	0.000	0.000	0.000	0.000
89	89	SER	0	0.011	-0.015	22.376	0.038	0.038	0.000	0.000	0.000	0.000
90	90	GLU	-1	-0.951	-0.979	21.751	0.847	0.847	0.000	0.000	0.000	0.000
91	91	ASP	-1	-0.696	-0.852	21.332	0.926	0.926	0.000	0.000	0.000	0.000
92	92	GLN	0	-0.125	-0.057	18.755	0.153	0.153	0.000	0.000	0.000	0.000
93	93	ILE	0	-0.003	-0.007	16.211	0.170	0.170	0.000	0.000	0.000	0.000
94	94	VAL	0	0.039	0.038	16.228	0.242	0.242	0.000	0.000	0.000	0.000
95	95	LEU	0	0.000	0.017	16.600	0.169	0.169	0.000	0.000	0.000	0.000
96	96	LEU	0	-0.029	-0.003	12.330	0.207	0.207	0.000	0.000	0.000	0.000
97	97	LYS	1	0.900	0.958	12.058	-1.464	-1.464	0.000	0.000	0.000	0.000
98	98	SER	0	-0.019	-0.002	11.444	0.361	0.361	0.000	0.000	0.000	0.000
99	99	SER	0	-0.031	-0.027	11.230	0.122	0.122	0.000	0.000	0.000	0.000
100	100	ALA	0	0.021	0.019	8.704	0.255	0.255	0.000	0.000	0.000	0.000
101	101	ILE	0	0.020	0.002	2.615	-1.203	0.227	0.346	-0.291	-1.485	-0.001
102	102	GLU	-1	-0.734	-0.844	4.721	1.546	1.715	-0.001	-0.005	-0.163	0.000
103	103	VAL	0	0.000	-0.012	6.891	-0.048	-0.048	0.000	0.000	0.000	0.000
104	104	ILE	0	-0.024	-0.005	2.167	-1.383	0.271	3.071	-0.880	-3.845	0.003
105	105	MET	0	0.004	0.010	2.312	-1.338	1.307	1.511	-0.862	-3.295	-0.001
106	106	LEU	0	-0.010	0.003	3.813	-0.411	-0.220	0.002	0.043	-0.235	0.000
107	107	ARG	1	0.871	0.910	2.089	-18.155	-15.534	4.953	-2.568	-5.008	0.033
108	108	SER	0	-0.052	-0.007	2.191	-10.484	-6.600	8.919	-5.509	-7.294	0.017
109	109	ASN	0	-0.024	-0.034	2.883	1.128	-0.564	0.092	2.586	-0.986	0.002
110	110	GLU	-1	-0.874	-0.924	3.715	-1.331	-1.045	0.000	-0.056	-0.229	0.000
111	111	SER	0	-0.014	-0.008	1.751	-12.457	-16.903	14.016	-4.986	-4.583	0.033
112	112	PHE	0	-0.017	0.000	4.120	-1.830	-1.440	0.002	-0.051	-0.342	0.000
113	113	THR	0	0.016	0.017	6.728	-0.217	-0.217	0.000	0.000	0.000	0.000
114	114	MET	0	-0.053	-0.055	10.140	-0.125	-0.125	0.000	0.000	0.000	0.000
115	115	ASP	-1	-0.921	-0.943	12.705	-0.442	-0.442	0.000	0.000	0.000	0.000
116	116	ASP	-1	-0.817	-0.893	10.603	-1.056	-1.056	0.000	0.000	0.000	0.000
117	117	MET	0	-0.083	-0.020	9.758	-0.104	-0.104	0.000	0.000	0.000	0.000
118	118	SER	0	-0.035	-0.017	6.274	-0.391	-0.391	0.000	0.000	0.000	0.000
119	119	TRP	0	0.019	0.005	2.600	-10.953	-4.307	4.727	-2.265	-9.109	-0.017
120	120	THR	0	-0.003	0.004	4.792	-1.103	-0.936	-0.001	-0.008	-0.158	0.000
121	121	CYS	0	-0.024	0.017	2.766	-0.465	-0.763	3.094	-0.776	-2.020	0.000
122	122	GLY	0	0.057	0.029	5.514	-0.105	-0.105	0.000	0.000	0.000	0.000
123	123	ASN	0	-0.087	-0.052	9.310	-0.031	-0.031	0.000	0.000	0.000	0.000
124	124	GLN	0	-0.029	-0.004	11.938	0.041	0.041	0.000	0.000	0.000	0.000
125	125	ASP	-1	-0.849	-0.928	11.152	-1.602	-1.602	0.000	0.000	0.000	0.000
126	126	TYR	0	0.032	0.005	6.556	-0.291	-0.291	0.000	0.000	0.000	0.000
127	127	LYS	1	0.817	0.922	6.162	1.153	1.153	0.000	0.000	0.000	0.000
128	128	TYR	0	0.024	-0.002	2.784	-2.708	-0.117	0.511	-0.628	-2.474	-0.004
129	129	ARG	1	0.962	0.973	4.731	1.568	1.763	-0.001	-0.007	-0.188	0.000
130	130	VAL	0	0.067	0.014	5.055	-0.880	-0.744	-0.001	-0.001	-0.135	0.000
131	131	SER	0	0.037	0.010	7.112	-0.189	-0.189	0.000	0.000	0.000	0.000
132	132	ASP	-1	-0.836	-0.901	4.773	-3.150	-3.050	-0.001	-0.005	-0.093	0.000
133	133	VAL	0	-0.005	-0.006	2.287	-2.218	-1.360	3.246	-0.597	-3.507	-0.001
134	134	THR	0	0.026	0.007	4.814	-0.736	-0.537	-0.001	-0.011	-0.186	0.000
135	135	LYS	1	0.940	0.985	7.641	2.287	2.287	0.000	0.000	0.000	0.000
136	136	ALA	0	-0.073	-0.029	3.199	-0.363	0.083	0.048	-0.134	-0.360	0.000
137	137	GLY	0	0.022	0.001	5.058	0.074	0.170	-0.001	-0.004	-0.092	0.000
138	138	PHE	0	-0.043	-0.006	2.446	-5.871	-1.630	3.080	-1.814	-5.507	-0.015
139	139	SER	0	0.068	0.015	6.117	0.044	0.044	0.000	0.000	0.000	0.000
140	140	LEU	0	0.035	-0.023	7.123	-0.222	-0.222	0.000	0.000	0.000	0.000
141	141	GLU	-1	-0.913	-0.944	9.276	-0.257	-0.257	0.000	0.000	0.000	0.000
142	142	LEU	0	-0.029	0.003	2.524	-0.568	0.032	0.521	-0.143	-0.979	0.000
143	143	ILE	0	-0.025	-0.021	3.989	-0.293	0.017	0.001	-0.023	-0.288	0.000
144	144	GLU	-1	-0.898	-0.949	5.631	-0.834	-0.834	0.000	0.000	0.000	0.000
145	145	PRO	0	-0.015	-0.012	8.108	0.149	0.149	0.000	0.000	0.000	0.000
146	146	LEU	0	0.015	0.017	2.332	-1.492	-0.217	2.143	-0.492	-2.926	-0.001
147	147	ILE	0	0.027	0.010	6.360	0.379	0.379	0.000	0.000	0.000	0.000
148	148	LYS	1	0.944	0.976	8.139	0.370	0.370	0.000	0.000	0.000	0.000
149	149	PHE	0	-0.014	-0.012	6.396	0.123	0.123	0.000	0.000	0.000	0.000
150	150	GLN	0	-0.016	0.005	4.138	0.440	0.677	0.000	-0.031	-0.206	0.000
151	151	VAL	0	0.034	0.012	8.164	0.164	0.164	0.000	0.000	0.000	0.000
152	152	GLY	0	-0.055	-0.032	11.771	0.044	0.044	0.000	0.000	0.000	0.000
153	153	LEU	0	-0.002	-0.006	8.639	-0.021	-0.021	0.000	0.000	0.000	0.000
154	154	LYS	1	0.899	0.954	8.219	-0.592	-0.592	0.000	0.000	0.000	0.000
155	155	LYS	1	0.914	0.950	12.718	-0.057	-0.057	0.000	0.000	0.000	0.000
156	156	LEU	0	-0.076	-0.027	14.864	-0.048	-0.048	0.000	0.000	0.000	0.000
157	157	ASN	0	-0.078	-0.026	14.920	-0.024	-0.024	0.000	0.000	0.000	0.000
158	158	LEU	0	-0.005	-0.003	12.711	-0.047	-0.047	0.000	0.000	0.000	0.000
159	159	HIS	1	0.857	0.916	13.923	-0.306	-0.306	0.000	0.000	0.000	0.000
160	160	GLU	-1	-0.755	-0.882	10.778	0.191	0.191	0.000	0.000	0.000	0.000
161	161	GLU	-1	-0.842	-0.940	13.299	0.417	0.417	0.000	0.000	0.000	0.000
162	162	GLU	-1	-0.806	-0.912	16.030	0.465	0.465	0.000	0.000	0.000	0.000
163	163	HIS	0	-0.031	-0.007	7.811	0.089	0.089	0.000	0.000	0.000	0.000
164	164	VAL	0	0.037	0.007	11.043	0.236	0.236	0.000	0.000	0.000	0.000
165	165	LEU	0	-0.029	-0.018	12.800	0.089	0.089	0.000	0.000	0.000	0.000
166	166	LEU	0	-0.007	0.004	12.461	0.013	0.013	0.000	0.000	0.000	0.000
167	167	MET	0	0.012	0.031	8.274	0.405	0.405	0.000	0.000	0.000	0.000
168	168	ALA	0	0.012	0.008	11.763	0.082	0.082	0.000	0.000	0.000	0.000
169	169	ILE	0	-0.019	-0.017	14.613	-0.026	-0.026	0.000	0.000	0.000	0.000
170	170	CYS	0	-0.025	-0.003	11.075	0.001	0.001	0.000	0.000	0.000	0.000
171	171	ILE	0	-0.016	0.002	10.652	0.015	0.015	0.000	0.000	0.000	0.000
172	172	VAL	0	-0.030	-0.014	14.532	-0.042	-0.042	0.000	0.000	0.000	0.000
173	173	SER	0	-0.027	-0.015	16.904	-0.101	-0.101	0.000	0.000	0.000	0.000
174	174	PRO	0	0.053	0.022	19.265	0.053	0.053	0.000	0.000	0.000	0.000
175	175	ASP	-1	-0.872	-0.929	19.871	0.898	0.898	0.000	0.000	0.000	0.000
176	176	ARG	1	0.780	0.866	12.676	-1.602	-1.602	0.000	0.000	0.000	0.000
177	177	PRO	0	-0.003	-0.019	17.571	-0.074	-0.074	0.000	0.000	0.000	0.000
178	178	GLY	0	0.001	-0.005	19.587	0.099	0.099	0.000	0.000	0.000	0.000
179	179	VAL	0	-0.057	-0.008	21.019	0.002	0.002	0.000	0.000	0.000	0.000
180	180	GLN	0	0.012	0.012	23.596	-0.082	-0.082	0.000	0.000	0.000	0.000
181	181	ASP	-1	-0.884	-0.940	27.065	0.510	0.510	0.000	0.000	0.000	0.000
182	182	ALA	0	-0.005	-0.018	25.559	0.028	0.028	0.000	0.000	0.000	0.000
183	183	ALA	0	0.051	0.028	26.599	0.007	0.007	0.000	0.000	0.000	0.000
184	184	LEU	0	0.029	0.027	26.188	-0.010	-0.010	0.000	0.000	0.000	0.000
185	185	ILE	0	-0.020	-0.015	21.319	0.015	0.015	0.000	0.000	0.000	0.000
186	186	GLU	-1	-0.921	-0.961	23.349	0.581	0.581	0.000	0.000	0.000	0.000
187	187	ALA	0	0.011	0.025	25.503	-0.019	-0.019	0.000	0.000	0.000	0.000
188	188	ILE	0	-0.066	-0.027	21.166	-0.019	-0.019	0.000	0.000	0.000	0.000
189	189	GLN	0	0.005	-0.001	19.397	-0.061	-0.061	0.000	0.000	0.000	0.000
190	190	ASP	-1	-0.831	-0.909	22.153	0.534	0.534	0.000	0.000	0.000	0.000
191	191	ARG	1	0.811	0.917	23.680	-0.567	-0.567	0.000	0.000	0.000	0.000
192	192	LEU	0	0.006	0.007	18.140	-0.038	-0.038	0.000	0.000	0.000	0.000
193	193	SER	0	0.012	-0.002	21.415	-0.005	-0.005	0.000	0.000	0.000	0.000
194	194	ASN	0	0.019	0.009	22.604	-0.043	-0.043	0.000	0.000	0.000	0.000
195	195	THR	0	-0.029	-0.013	22.135	-0.055	-0.055	0.000	0.000	0.000	0.000
196	196	LEU	0	0.008	0.015	18.252	-0.047	-0.047	0.000	0.000	0.000	0.000
197	197	GLN	0	-0.024	-0.020	21.632	-0.029	-0.029	0.000	0.000	0.000	0.000
198	198	THR	0	-0.068	-0.053	24.721	-0.047	-0.047	0.000	0.000	0.000	0.000
199	199	TYR	0	0.026	0.021	19.818	-0.044	-0.044	0.000	0.000	0.000	0.000
200	200	ILE	0	0.008	0.000	20.614	-0.042	-0.042	0.000	0.000	0.000	0.000
201	201	ARG	1	0.926	0.959	23.669	-0.319	-0.319	0.000	0.000	0.000	0.000
202	202	CYS	0	-0.129	-0.056	26.795	-0.030	-0.030	0.000	0.000	0.000	0.000
203	203	ARG	1	0.955	0.986	23.343	-0.239	-0.239	0.000	0.000	0.000	0.000
204	204	HIS	1	0.823	0.918	18.903	-0.307	-0.307	0.000	0.000	0.000	0.000
205	205	PRO	0	0.011	0.019	22.984	-0.003	-0.003	0.000	0.000	0.000	0.000
206	206	PRO	0	-0.023	-0.011	24.935	0.014	0.014	0.000	0.000	0.000	0.000
207	207	PRO	0	0.050	0.014	25.393	-0.010	-0.010	0.000	0.000	0.000	0.000
208	208	GLY	0	0.026	-0.002	22.506	0.010	0.010	0.000	0.000	0.000	0.000
209	209	SER	0	0.023	0.018	22.491	0.042	0.042	0.000	0.000	0.000	0.000
210	210	HIS	1	0.937	0.965	24.744	-0.152	-0.152	0.000	0.000	0.000	0.000
211	211	LEU	0	-0.018	-0.030	24.889	-0.003	-0.003	0.000	0.000	0.000	0.000
212	212	LEU	0	0.009	0.026	18.717	0.013	0.013	0.000	0.000	0.000	0.000
213	213	TYR	0	0.093	0.033	20.303	0.017	0.017	0.000	0.000	0.000	0.000
214	214	ALA	0	0.041	0.013	20.637	0.046	0.046	0.000	0.000	0.000	0.000
215	215	LYS	1	0.904	0.962	18.374	-0.243	-0.243	0.000	0.000	0.000	0.000
216	216	MET	0	0.035	0.023	15.613	-0.005	-0.005	0.000	0.000	0.000	0.000
217	217	ILE	0	0.045	0.024	16.015	0.091	0.091	0.000	0.000	0.000	0.000
218	218	GLN	0	-0.052	-0.023	16.664	0.042	0.042	0.000	0.000	0.000	0.000
219	219	LYS	1	0.857	0.925	11.930	-0.507	-0.507	0.000	0.000	0.000	0.000
220	220	LEU	0	0.020	0.014	12.031	0.101	0.101	0.000	0.000	0.000	0.000
221	221	ALA	0	0.007	0.009	13.359	0.082	0.082	0.000	0.000	0.000	0.000
222	222	ASP	-1	-0.829	-0.923	11.224	0.507	0.507	0.000	0.000	0.000	0.000
223	223	LEU	0	-0.038	-0.027	7.228	-0.027	-0.027	0.000	0.000	0.000	0.000
224	224	ARG	1	0.868	0.948	9.547	-0.990	-0.990	0.000	0.000	0.000	0.000
225	225	SER	0	0.031	0.018	11.901	0.050	0.050	0.000	0.000	0.000	0.000
226	226	LEU	0	-0.017	-0.009	5.893	-0.057	-0.057	0.000	0.000	0.000	0.000
227	227	ASN	0	-0.006	-0.023	7.641	0.352	0.352	0.000	0.000	0.000	0.000
228	228	GLU	-1	-0.958	-0.956	8.805	0.982	0.982	0.000	0.000	0.000	0.000
229	229	GLU	-1	-0.872	-0.936	7.852	0.147	0.147	0.000	0.000	0.000	0.000
230	230	PHE	0	-0.007	-0.020	2.253	-3.848	-2.768	3.382	-1.067	-3.396	0.009
231	231	SER	0	-0.015	-0.025	6.309	0.565	0.565	0.000	0.000	0.000	0.000
232	232	LYS	1	0.880	0.938	9.400	-0.537	-0.537	0.000	0.000	0.000	0.000
233	233	GLN	0	0.009	0.000	6.294	-0.511	-0.511	0.000	0.000	0.000	0.000
234	234	TYR	0	0.046	0.032	4.301	-0.669	-0.253	0.000	-0.037	-0.379	0.000
235	235	ARG	1	0.958	0.987	7.368	-1.591	-1.591	0.000	0.000	0.000	0.000
236	236	CYS	0	-0.005	0.006	10.689	-0.212	-0.212	0.000	0.000	0.000	0.000
237	237	LEU	0	0.012	0.011	4.883	-0.089	-0.089	0.000	0.000	0.000	0.000
238	238	SER	0	-0.072	-0.046	9.271	-0.177	-0.177	0.000	0.000	0.000	0.000
239	239	PHE	0	-0.017	-0.013	10.372	-0.093	-0.093	0.000	0.000	0.000	0.000
240	240	GLN	0	-0.037	-0.004	10.890	-0.147	-0.147	0.000	0.000	0.000	0.000
241	241	PRO	0	0.038	0.002	12.314	0.119	0.119	0.000	0.000	0.000	0.000
242	242	GLU	-1	-0.918	-0.965	13.437	-0.100	-0.100	0.000	0.000	0.000	0.000
243	243	CYS	0	-0.055	-0.020	7.981	-0.129	-0.129	0.000	0.000	0.000	0.000
244	244	SER	0	0.026	0.000	8.122	-0.034	-0.034	0.000	0.000	0.000	0.000
245	245	MET	0	0.012	0.022	9.336	0.131	0.131	0.000	0.000	0.000	0.000
246	246	LYS	1	0.955	0.990	6.666	0.856	0.856	0.000	0.000	0.000	0.000
247	247	LEU	0	0.000	0.015	3.538	-0.892	-0.524	0.014	-0.077	-0.305	0.000
248	248	THR	0	0.030	-0.005	5.941	-0.175	-0.175	0.000	0.000	0.000	0.000
249	249	PRO	0	0.044	0.003	8.392	0.569	0.569	0.000	0.000	0.000	0.000
250	250	LEU	0	-0.016	0.008	9.482	0.059	0.059	0.000	0.000	0.000	0.000
251	251	VAL	0	0.007	-0.003	3.837	-0.115	0.306	0.009	-0.068	-0.362	0.000
252	252	LEU	0	-0.037	-0.024	6.552	0.458	0.458	0.000	0.000	0.000	0.000
253	253	GLU	-1	-0.942	-0.958	8.819	1.432	1.432	0.000	0.000	0.000	0.000
254	254	VAL	0	-0.069	-0.043	8.198	-0.236	-0.236	0.000	0.000	0.000	0.000
255	255	PHE	0	0.007	-0.005	3.357	-0.513	0.331	0.043	-0.235	-0.653	0.002
256	256	GLY	0	-0.023	0.005	8.154	-0.360	-0.360	0.000	0.000	0.000	0.000
257	257	NME	0	-0.020	0.002	10.861	-0.189	-0.189	0.000	0.000	0.000	0.000
259	259	WAT	0	-0.038	-0.040	4.726	0.398	0.425	0.000	-0.001	-0.026	0.000
260	260	WAT	0	0.033	0.023	24.898	0.005	0.005	0.000	0.000	0.000	0.000
261	261	WAT	0	0.030	0.026	26.315	-0.001	-0.001	0.000	0.000	0.000	0.000
262	262	WAT	0	-0.006	-0.004	9.209	0.227	0.227	0.000	0.000	0.000	0.000
263	263	WAT	0	0.014	0.004	28.478	0.003	0.003	0.000	0.000	0.000	0.000
264	264	WAT	0	-0.030	-0.039	8.159	-0.214	-0.214	0.000	0.000	0.000	0.000
265	265	WAT	0	-0.022	-0.028	6.713	-0.223	-0.223	0.000	0.000	0.000	0.000
266	266	WAT	0	0.034	0.023	10.949	0.110	0.110	0.000	0.000	0.000	0.000
267	267	WAT	0	-0.005	-0.006	12.643	0.047	0.047	0.000	0.000	0.000	0.000
268	268	WAT	0	-0.022	-0.023	9.913	0.082	0.082	0.000	0.000	0.000	0.000
269	269	WAT	0	-0.009	-0.017	7.462	0.026	0.026	0.000	0.000	0.000	0.000
270	270	WAT	0	-0.042	-0.033	3.293	-1.063	-0.335	0.049	-0.376	-0.402	-0.002
271	271	WAT	0	0.034	0.015	12.895	-0.015	-0.015	0.000	0.000	0.000	0.000
272	272	WAT	0	-0.016	-0.003	16.980	-0.002	-0.002	0.000	0.000	0.000	0.000
273	273	WAT	0	-0.034	-0.038	28.908	0.008	0.008	0.000	0.000	0.000	0.000
274	274	WAT	0	-0.026	-0.025	28.758	-0.001	-0.001	0.000	0.000	0.000	0.000
275	275	WAT	0	0.019	0.012	7.144	0.278	0.278	0.000	0.000	0.000	0.000
276	276	WAT	0	-0.038	-0.043	10.302	-0.005	-0.005	0.000	0.000	0.000	0.000
277	277	WAT	0	0.028	0.016	12.090	0.037	0.037	0.000	0.000	0.000	0.000
278	278	WAT	0	-0.032	-0.019	14.908	-0.055	-0.055	0.000	0.000	0.000	0.000
279	279	WAT	0	0.006	-0.005	9.263	0.120	0.120	0.000	0.000	0.000	0.000
280	280	WAT	0	-0.012	-0.023	28.252	-0.005	-0.005	0.000	0.000	0.000	0.000
281	281	WAT	0	-0.035	-0.033	29.298	-0.012	-0.012	0.000	0.000	0.000	0.000
282	282	WAT	0	0.032	0.021	10.491	-0.082	-0.082	0.000	0.000	0.000	0.000
283	1025	WAT	0	0.005	-0.003	7.063	0.078	0.078	0.000	0.000	0.000	0.000
284	1041	WAT	0	-0.018	-0.025	5.991	-0.247	-0.247	0.000	0.000	0.000	0.000

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