FMO DATABASE

FMODB ID: N351Q

Calculation Name: 3A2J-A-Xray260

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: 2021-06-28

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	-3685815.26484
FMO2-HF: Nuclear repulsion	3579468.646369
FMO2-HF: Total energy	-106346.618471
FMO2-MP2: Total energy	-106651.63321

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.
-122.075	-79.609	83.420	-33.174	-92.718	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.
-122.075	-79.609	83.42	-33.174	-92.718	-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	-0.382	-0.413	40.466	-0.129	-0.129	0.000	0.000	0.000	0.000
2	2	ASP	-1	-0.797	-0.940	37.704	0.267	0.267	0.000	0.000	0.000	0.000
3	3	SER	0	0.190	0.358	33.585	0.009	0.009	0.000	0.000	0.000	0.000
4	4	LEU	0	0.059	0.025	35.165	-0.005	-0.005	0.000	0.000	0.000	0.000
5	5	ARG	1	0.914	0.955	30.254	-0.161	-0.161	0.000	0.000	0.000	0.000
6	6	PRO	0	-0.010	0.017	31.380	-0.011	-0.011	0.000	0.000	0.000	0.000
7	7	LYS	1	0.997	0.985	30.827	-0.157	-0.157	0.000	0.000	0.000	0.000
8	8	LEU	0	0.000	0.002	24.651	0.005	0.005	0.000	0.000	0.000	0.000
9	9	SER	0	0.045	0.027	28.812	-0.015	-0.015	0.000	0.000	0.000	0.000
10	10	GLU	-1	-0.852	-0.940	28.523	0.228	0.228	0.000	0.000	0.000	0.000
11	11	GLU	-1	-0.880	-0.918	27.030	0.407	0.407	0.000	0.000	0.000	0.000
12	12	GLN	0	-0.002	-0.021	25.215	0.004	0.004	0.000	0.000	0.000	0.000
13	13	GLN	0	-0.039	-0.029	23.792	0.020	0.020	0.000	0.000	0.000	0.000
14	14	ARG	1	0.985	0.997	23.435	-0.347	-0.347	0.000	0.000	0.000	0.000
15	15	ILE	0	0.013	0.017	20.462	0.018	0.018	0.000	0.000	0.000	0.000
16	16	ILE	0	0.009	0.004	18.826	0.047	0.047	0.000	0.000	0.000	0.000
17	17	ALA	0	-0.006	0.005	18.185	0.021	0.021	0.000	0.000	0.000	0.000
18	18	ILE	0	-0.002	-0.005	18.329	-0.017	-0.017	0.000	0.000	0.000	0.000
19	19	LEU	0	0.026	0.014	15.142	0.033	0.033	0.000	0.000	0.000	0.000
20	20	LEU	0	-0.014	-0.016	13.790	0.079	0.079	0.000	0.000	0.000	0.000
21	21	ASP	-1	-0.921	-0.958	13.729	0.277	0.277	0.000	0.000	0.000	0.000
22	22	ALA	0	0.014	-0.012	13.696	-0.034	-0.034	0.000	0.000	0.000	0.000
23	23	HIS	0	-0.021	0.003	6.282	-0.206	-0.206	0.000	0.000	0.000	0.000
24	24	HIS	1	0.863	0.920	9.098	-0.236	-0.236	0.000	0.000	0.000	0.000
25	25	LYS	1	0.892	0.965	11.249	-0.457	-0.457	0.000	0.000	0.000	0.000
26	26	THR	0	-0.039	-0.019	8.361	-0.166	-0.166	0.000	0.000	0.000	0.000
27	27	TYR	0	0.014	0.003	1.935	-10.729	-9.843	6.897	-3.138	-4.645	-0.037
28	28	ASP	-1	-0.712	-0.807	5.757	-1.518	-1.518	0.000	0.000	0.000	0.000
29	29	PRO	0	-0.018	-0.003	5.537	-1.078	-1.078	0.000	0.000	0.000	0.000
30	30	THR	0	-0.081	-0.065	7.062	0.116	0.116	0.000	0.000	0.000	0.000
31	31	TYR	0	-0.028	-0.021	2.372	-2.305	-0.656	1.160	-0.882	-1.927	-0.010
32	32	SER	0	-0.003	0.003	6.132	0.197	0.197	0.000	0.000	0.000	0.000
33	33	ASP	-1	-0.782	-0.875	7.951	-0.700	-0.700	0.000	0.000	0.000	0.000
34	34	PHE	0	-0.029	-0.032	2.379	-1.720	-0.461	1.190	-0.471	-1.977	-0.002
35	35	CYS	0	-0.084	-0.031	7.956	0.017	0.017	0.000	0.000	0.000	0.000
36	36	GLN	0	-0.043	-0.035	11.169	0.198	0.198	0.000	0.000	0.000	0.000
37	37	PHE	0	-0.044	-0.004	5.546	0.143	0.143	0.000	0.000	0.000	0.000
38	38	ARG	1	0.786	0.864	7.061	0.812	0.812	0.000	0.000	0.000	0.000
39	39	PRO	0	0.043	0.016	10.006	-0.305	-0.305	0.000	0.000	0.000	0.000
40	40	PRO	0	-0.004	0.011	8.786	-0.153	-0.153	0.000	0.000	0.000	0.000
41	41	VAL	0	0.002	0.007	9.991	0.311	0.311	0.000	0.000	0.000	0.000
42	42	ARG	1	0.779	0.866	7.255	2.358	2.358	0.000	0.000	0.000	0.000
43	43	VAL	0	0.028	0.014	12.598	0.188	0.188	0.000	0.000	0.000	0.000
44	44	ASN	0	-0.045	-0.034	15.037	-0.081	-0.081	0.000	0.000	0.000	0.000
45	45	ASP	-1	-0.877	-0.964	13.274	-1.536	-1.536	0.000	0.000	0.000	0.000
46	46	GLY	0	0.041	0.037	15.512	0.139	0.139	0.000	0.000	0.000	0.000
47	47	GLY	0	-0.061	-0.036	12.984	-0.111	-0.111	0.000	0.000	0.000	0.000
48	48	GLY	0	0.030	0.010	11.835	-0.326	-0.326	0.000	0.000	0.000	0.000
49	49	SER	0	0.002	0.016	13.182	0.246	0.246	0.000	0.000	0.000	0.000
50	50	VAL	0	0.057	0.032	12.710	-0.013	-0.013	0.000	0.000	0.000	0.000
51	51	THR	0	0.017	0.001	13.718	-0.021	-0.021	0.000	0.000	0.000	0.000
52	52	LEU	0	-0.024	-0.006	15.090	0.048	0.048	0.000	0.000	0.000	0.000
53	53	GLU	-1	-0.874	-0.949	10.163	-1.856	-1.856	0.000	0.000	0.000	0.000
54	54	LEU	0	-0.003	-0.017	10.541	-0.143	-0.143	0.000	0.000	0.000	0.000
55	55	SER	0	-0.057	-0.002	12.076	0.094	0.094	0.000	0.000	0.000	0.000
56	56	GLN	0	-0.008	-0.015	12.732	-0.048	-0.048	0.000	0.000	0.000	0.000
57	57	LEU	0	-0.040	-0.008	7.017	0.011	0.011	0.000	0.000	0.000	0.000
58	58	SER	0	0.011	0.001	7.987	-0.202	-0.202	0.000	0.000	0.000	0.000
59	59	MET	0	-0.014	0.010	6.089	0.363	0.363	0.000	0.000	0.000	0.000
60	60	LEU	0	-0.018	0.003	2.302	-1.831	-1.879	1.782	-0.319	-1.415	-0.002
61	61	PRO	0	-0.006	-0.008	3.677	-1.308	-0.867	0.009	-0.191	-0.260	-0.001
62	62	HIS	0	0.057	0.025	6.066	0.460	0.460	0.000	0.000	0.000	0.000
63	63	LEU	0	-0.003	-0.010	2.292	-3.030	-0.333	2.203	-0.784	-4.116	-0.002
64	64	ALA	0	-0.005	0.005	2.497	-0.736	0.955	1.667	-1.143	-2.216	-0.004
65	65	ASP	-1	-0.770	-0.864	3.115	2.467	1.732	0.129	1.007	-0.402	0.000
66	66	LEU	0	-0.015	0.013	2.283	-3.792	-0.296	2.692	-1.144	-5.043	0.008
67	67	VAL	0	-0.007	-0.005	2.448	-4.642	-1.801	3.534	-1.439	-4.936	0.004
68	68	SER	0	0.060	0.031	4.667	0.498	0.744	-0.001	-0.010	-0.235	0.000
69	69	TYR	0	-0.076	-0.046	4.306	-0.054	0.198	-0.001	-0.012	-0.240	0.000
70	70	SER	0	-0.018	-0.019	1.890	-9.262	-10.696	8.382	-3.125	-3.823	-0.028
71	71	ILE	0	0.002	0.007	3.906	1.045	1.457	0.000	-0.145	-0.268	0.000
72	72	GLN	0	-0.040	-0.017	7.182	-0.159	-0.159	0.000	0.000	0.000	0.000
73	73	LYS	1	0.902	0.970	5.660	-0.305	-0.305	0.000	0.000	0.000	0.000
74	74	VAL	0	0.011	0.012	5.616	-0.125	-0.125	0.000	0.000	0.000	0.000
75	75	ILE	0	0.031	0.012	8.199	-0.393	-0.393	0.000	0.000	0.000	0.000
76	76	GLY	0	-0.041	-0.022	10.990	-0.214	-0.214	0.000	0.000	0.000	0.000
77	77	PHE	0	-0.006	-0.006	9.794	-0.149	-0.149	0.000	0.000	0.000	0.000
78	78	ALA	0	0.063	0.016	11.662	-0.174	-0.174	0.000	0.000	0.000	0.000
79	79	LYS	1	0.895	0.950	13.760	-1.082	-1.082	0.000	0.000	0.000	0.000
80	80	MET	0	-0.071	-0.028	14.048	-0.175	-0.175	0.000	0.000	0.000	0.000
81	81	ILE	0	-0.003	0.027	13.817	-0.080	-0.080	0.000	0.000	0.000	0.000
82	82	PRO	0	-0.035	-0.032	17.482	-0.044	-0.044	0.000	0.000	0.000	0.000
83	83	GLY	0	0.065	0.023	21.259	0.010	0.010	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	0.899	0.925	20.090	-0.627	-0.627	0.000	0.000	0.000	0.000
86	86	ASP	-1	-0.913	-0.939	22.323	0.528	0.528	0.000	0.000	0.000	0.000
87	87	LEU	0	-0.027	0.009	20.839	-0.021	-0.021	0.000	0.000	0.000	0.000
88	88	THR	0	0.092	0.046	24.356	0.018	0.018	0.000	0.000	0.000	0.000
89	89	SER	0	0.011	-0.015	22.379	0.039	0.039	0.000	0.000	0.000	0.000
90	90	GLU	-1	-0.951	-0.979	21.752	0.857	0.857	0.000	0.000	0.000	0.000
91	91	ASP	-1	-0.695	-0.852	21.332	0.939	0.939	0.000	0.000	0.000	0.000
92	92	GLN	0	-0.125	-0.058	18.755	0.156	0.156	0.000	0.000	0.000	0.000
93	93	ILE	0	-0.003	-0.007	16.213	0.174	0.174	0.000	0.000	0.000	0.000
94	94	VAL	0	0.038	0.038	16.228	0.243	0.243	0.000	0.000	0.000	0.000
95	95	LEU	0	0.000	0.017	16.600	0.170	0.170	0.000	0.000	0.000	0.000
96	96	LEU	0	-0.030	-0.003	12.331	0.211	0.211	0.000	0.000	0.000	0.000
97	97	LYS	1	0.899	0.958	12.058	-1.471	-1.471	0.000	0.000	0.000	0.000
98	98	SER	0	-0.017	-0.001	11.444	0.360	0.360	0.000	0.000	0.000	0.000
99	99	SER	0	-0.031	-0.028	11.229	0.123	0.123	0.000	0.000	0.000	0.000
100	100	ALA	0	0.019	0.019	8.704	0.263	0.263	0.000	0.000	0.000	0.000
101	101	ILE	0	0.020	0.002	2.615	-1.183	0.246	0.346	-0.291	-1.485	-0.001
102	102	GLU	-1	-0.736	-0.844	4.721	1.569	1.738	-0.001	-0.005	-0.163	0.000
103	103	VAL	0	0.007	-0.008	6.891	-0.027	-0.027	0.000	0.000	0.000	0.000
104	104	ILE	0	-0.026	-0.007	2.168	-1.303	0.351	3.067	-0.877	-3.844	0.003
105	105	MET	0	0.004	0.010	2.312	-1.267	1.379	1.510	-0.862	-3.295	-0.001
106	106	LEU	0	0.005	0.010	3.813	-0.396	-0.204	0.002	0.043	-0.236	0.000
107	107	ARG	1	0.849	0.898	2.088	-18.889	-16.173	4.947	-2.627	-5.036	0.034
108	108	SER	0	-0.049	-0.007	2.192	-10.505	-6.615	8.911	-5.507	-7.293	0.017
109	109	ASN	0	-0.019	-0.031	2.883	1.035	-0.660	0.093	2.591	-0.988	0.002
110	110	GLU	-1	-0.862	-0.894	3.719	-1.417	-1.134	0.000	-0.056	-0.227	0.000
111	111	SER	0	0.005	-0.004	1.752	-12.146	-16.655	14.013	-4.945	-4.559	0.032
112	112	PHE	0	-0.019	-0.001	4.107	-1.793	-1.403	0.002	-0.051	-0.342	0.000
113	113	THR	0	0.013	0.011	6.729	-0.205	-0.205	0.000	0.000	0.000	0.000
114	114	MET	0	-0.051	-0.054	10.140	-0.127	-0.127	0.000	0.000	0.000	0.000
115	115	ASP	-1	-0.919	-0.943	12.705	-0.452	-0.452	0.000	0.000	0.000	0.000
116	116	ASP	-1	-0.814	-0.891	10.603	-1.076	-1.076	0.000	0.000	0.000	0.000
117	117	MET	0	-0.088	-0.024	9.758	-0.110	-0.110	0.000	0.000	0.000	0.000
118	118	SER	0	-0.039	-0.019	6.274	-0.399	-0.399	0.000	0.000	0.000	0.000
119	119	TRP	0	0.016	0.002	2.600	-11.013	-4.348	4.723	-2.273	-9.115	-0.017
120	120	THR	0	-0.020	-0.009	4.792	-1.095	-0.928	-0.001	-0.008	-0.159	0.000
121	121	CYS	0	-0.023	0.009	2.766	-0.531	-0.851	3.122	-0.784	-2.017	0.000
122	122	GLY	0	0.056	0.028	5.514	-0.091	-0.091	0.000	0.000	0.000	0.000
123	123	ASN	0	-0.091	-0.055	9.311	-0.030	-0.030	0.000	0.000	0.000	0.000
124	124	GLN	0	-0.030	-0.003	11.938	0.038	0.038	0.000	0.000	0.000	0.000
125	125	ASP	-1	-0.844	-0.926	11.152	-1.614	-1.614	0.000	0.000	0.000	0.000
126	126	TYR	0	0.022	-0.002	6.557	-0.321	-0.321	0.000	0.000	0.000	0.000
127	127	LYS	1	0.821	0.924	6.162	1.166	1.166	0.000	0.000	0.000	0.000
128	128	TYR	0	0.024	0.014	2.785	-2.620	-0.066	0.509	-0.601	-2.462	-0.003
129	129	ARG	1	0.956	0.969	4.731	1.581	1.777	-0.001	-0.007	-0.188	0.000
130	130	VAL	0	0.067	0.014	5.054	-0.889	-0.751	-0.001	-0.001	-0.135	0.000
131	131	SER	0	0.008	0.003	7.112	-0.352	-0.352	0.000	0.000	0.000	0.000
132	132	ASP	-1	-0.784	-0.881	4.773	-3.224	-3.126	-0.001	-0.005	-0.092	0.000
133	133	VAL	0	-0.010	-0.010	2.288	-2.261	-1.401	3.245	-0.596	-3.509	-0.002
134	134	THR	0	0.023	0.006	4.814	-0.738	-0.540	-0.001	-0.011	-0.186	0.000
135	135	LYS	1	0.941	0.985	7.641	2.338	2.338	0.000	0.000	0.000	0.000
136	136	ALA	0	-0.073	-0.029	3.199	-0.362	0.083	0.048	-0.134	-0.360	0.000
137	137	GLY	0	0.022	0.000	5.058	0.067	0.163	-0.001	-0.004	-0.092	0.000
138	138	PHE	0	-0.043	-0.006	2.446	-5.870	-1.623	3.080	-1.819	-5.508	-0.015
139	139	SER	0	0.067	0.015	6.117	0.053	0.053	0.000	0.000	0.000	0.000
140	140	LEU	0	0.035	-0.023	7.123	-0.230	-0.230	0.000	0.000	0.000	0.000
141	141	GLU	-1	-0.913	-0.944	9.276	-0.280	-0.280	0.000	0.000	0.000	0.000
142	142	LEU	0	-0.030	0.002	2.523	-0.565	0.036	0.521	-0.143	-0.979	0.000
143	143	ILE	0	-0.025	-0.020	3.988	-0.291	0.019	0.001	-0.023	-0.288	0.000
144	144	GLU	-1	-0.899	-0.949	5.631	-0.860	-0.860	0.000	0.000	0.000	0.000
145	145	PRO	0	-0.015	-0.012	8.108	0.154	0.154	0.000	0.000	0.000	0.000
146	146	LEU	0	0.015	0.017	2.332	-1.484	-0.209	2.144	-0.492	-2.927	-0.001
147	147	ILE	0	0.027	0.010	6.364	0.390	0.390	0.000	0.000	0.000	0.000
148	148	LYS	1	0.943	0.976	8.139	0.388	0.388	0.000	0.000	0.000	0.000
149	149	PHE	0	-0.014	-0.012	6.398	0.126	0.126	0.000	0.000	0.000	0.000
150	150	GLN	0	-0.015	0.006	4.140	0.455	0.692	0.000	-0.031	-0.206	0.000
151	151	VAL	0	0.034	0.012	8.164	0.169	0.169	0.000	0.000	0.000	0.000
152	152	GLY	0	-0.056	-0.032	11.771	0.046	0.046	0.000	0.000	0.000	0.000
153	153	LEU	0	0.003	-0.003	8.639	-0.026	-0.026	0.000	0.000	0.000	0.000
154	154	LYS	1	0.910	0.965	8.179	-0.592	-0.592	0.000	0.000	0.000	0.000
155	155	LYS	1	0.912	0.949	12.719	-0.056	-0.056	0.000	0.000	0.000	0.000
156	156	LEU	0	-0.078	-0.028	14.864	-0.050	-0.050	0.000	0.000	0.000	0.000
157	157	ASN	0	-0.081	-0.028	14.920	-0.027	-0.027	0.000	0.000	0.000	0.000
158	158	LEU	0	0.003	0.001	12.719	-0.055	-0.055	0.000	0.000	0.000	0.000
159	159	HIS	1	0.854	0.915	13.927	-0.321	-0.321	0.000	0.000	0.000	0.000
160	160	GLU	-1	-0.754	-0.882	10.782	0.232	0.232	0.000	0.000	0.000	0.000
161	161	GLU	-1	-0.845	-0.942	13.305	0.444	0.444	0.000	0.000	0.000	0.000
162	162	GLU	-1	-0.810	-0.914	16.039	0.483	0.483	0.000	0.000	0.000	0.000
163	163	HIS	0	-0.048	-0.024	6.996	-0.065	-0.065	0.000	0.000	0.000	0.000
164	164	VAL	0	0.008	-0.006	11.044	0.251	0.251	0.000	0.000	0.000	0.000
165	165	LEU	0	-0.030	-0.018	12.800	0.090	0.090	0.000	0.000	0.000	0.000
166	166	LEU	0	0.001	0.009	12.463	0.010	0.010	0.000	0.000	0.000	0.000
167	167	MET	0	0.019	0.034	8.274	0.418	0.418	0.000	0.000	0.000	0.000
168	168	ALA	0	0.010	0.007	11.763	0.083	0.083	0.000	0.000	0.000	0.000
169	169	ILE	0	-0.018	-0.016	14.613	-0.028	-0.028	0.000	0.000	0.000	0.000
170	170	CYS	0	-0.031	-0.002	11.975	0.063	0.063	0.000	0.000	0.000	0.000
171	171	ILE	0	-0.009	0.001	10.652	0.015	0.015	0.000	0.000	0.000	0.000
172	172	VAL	0	-0.031	-0.015	14.532	-0.044	-0.044	0.000	0.000	0.000	0.000
173	173	SER	0	-0.027	-0.015	16.928	-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	-0.871	-0.929	19.871	0.909	0.909	0.000	0.000	0.000	0.000
176	176	ARG	1	0.778	0.865	12.662	-1.627	-1.627	0.000	0.000	0.000	0.000
177	177	PRO	0	-0.003	-0.019	17.572	-0.075	-0.075	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	-0.058	-0.008	21.019	0.003	0.003	0.000	0.000	0.000	0.000
180	180	GLN	0	0.013	0.011	23.596	-0.082	-0.082	0.000	0.000	0.000	0.000
181	181	ASP	-1	-0.883	-0.939	27.065	0.520	0.520	0.000	0.000	0.000	0.000
182	182	ALA	0	-0.005	-0.018	25.559	0.029	0.029	0.000	0.000	0.000	0.000
183	183	ALA	0	0.049	0.027	26.599	0.007	0.007	0.000	0.000	0.000	0.000
184	184	LEU	0	0.029	0.027	26.188	-0.009	-0.009	0.000	0.000	0.000	0.000
185	185	ILE	0	-0.020	-0.014	21.320	0.017	0.017	0.000	0.000	0.000	0.000
186	186	GLU	-1	-0.922	-0.962	23.349	0.592	0.592	0.000	0.000	0.000	0.000
187	187	ALA	0	0.014	0.027	25.503	-0.018	-0.018	0.000	0.000	0.000	0.000
188	188	ILE	0	-0.067	-0.028	21.165	-0.018	-0.018	0.000	0.000	0.000	0.000
189	189	GLN	0	0.005	-0.001	19.398	-0.061	-0.061	0.000	0.000	0.000	0.000
190	190	ASP	-1	-0.830	-0.908	22.153	0.547	0.547	0.000	0.000	0.000	0.000
191	191	ARG	1	0.810	0.917	23.681	-0.584	-0.584	0.000	0.000	0.000	0.000
192	192	LEU	0	0.005	0.006	18.140	-0.037	-0.037	0.000	0.000	0.000	0.000
193	193	SER	0	0.013	-0.002	21.415	-0.004	-0.004	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	-0.031	-0.014	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	-0.026	-0.022	21.632	-0.030	-0.030	0.000	0.000	0.000	0.000
198	198	THR	0	-0.078	-0.058	24.721	-0.048	-0.048	0.000	0.000	0.000	0.000
199	199	TYR	0	0.019	0.013	19.828	-0.044	-0.044	0.000	0.000	0.000	0.000
200	200	ILE	0	0.004	-0.003	20.613	-0.043	-0.043	0.000	0.000	0.000	0.000
201	201	ARG	1	0.928	0.961	23.678	-0.330	-0.330	0.000	0.000	0.000	0.000
202	202	CYS	0	-0.085	-0.038	26.827	-0.023	-0.023	0.000	0.000	0.000	0.000
203	203	ARG	1	0.931	0.983	23.350	-0.251	-0.251	0.000	0.000	0.000	0.000
204	204	HIS	1	0.830	0.921	18.913	-0.321	-0.321	0.000	0.000	0.000	0.000
205	205	PRO	0	0.012	0.019	22.982	-0.004	-0.004	0.000	0.000	0.000	0.000
206	206	PRO	0	-0.026	-0.013	24.939	0.014	0.014	0.000	0.000	0.000	0.000
207	207	PRO	0	0.050	0.015	25.394	-0.009	-0.009	0.000	0.000	0.000	0.000
208	208	GLY	0	0.027	-0.001	22.511	0.010	0.010	0.000	0.000	0.000	0.000
209	209	SER	0	0.022	0.018	22.497	0.042	0.042	0.000	0.000	0.000	0.000
210	210	HIS	1	0.939	0.966	24.750	-0.156	-0.156	0.000	0.000	0.000	0.000
211	211	LEU	0	-0.018	-0.028	24.889	-0.004	-0.004	0.000	0.000	0.000	0.000
212	212	LEU	0	0.005	0.024	18.724	0.012	0.012	0.000	0.000	0.000	0.000
213	213	TYR	0	0.092	0.033	20.303	0.018	0.018	0.000	0.000	0.000	0.000
214	214	ALA	0	0.041	0.012	20.637	0.046	0.046	0.000	0.000	0.000	0.000
215	215	LYS	1	0.899	0.960	18.373	-0.250	-0.250	0.000	0.000	0.000	0.000
216	216	MET	0	0.038	0.026	15.613	-0.007	-0.007	0.000	0.000	0.000	0.000
217	217	ILE	0	0.046	0.024	16.015	0.092	0.092	0.000	0.000	0.000	0.000
218	218	GLN	0	-0.045	-0.019	16.664	0.044	0.044	0.000	0.000	0.000	0.000
219	219	LYS	1	0.864	0.928	11.929	-0.514	-0.514	0.000	0.000	0.000	0.000
220	220	LEU	0	0.018	0.013	12.031	0.104	0.104	0.000	0.000	0.000	0.000
221	221	ALA	0	0.007	0.009	13.359	0.083	0.083	0.000	0.000	0.000	0.000
222	222	ASP	-1	-0.830	-0.923	11.223	0.507	0.507	0.000	0.000	0.000	0.000
223	223	LEU	0	-0.039	-0.028	7.228	-0.031	-0.031	0.000	0.000	0.000	0.000
224	224	ARG	1	0.863	0.947	9.547	-1.003	-1.003	0.000	0.000	0.000	0.000
225	225	SER	0	0.037	0.021	11.902	0.053	0.053	0.000	0.000	0.000	0.000
226	226	LEU	0	-0.019	-0.011	5.893	-0.060	-0.060	0.000	0.000	0.000	0.000
227	227	ASN	0	-0.005	-0.023	7.641	0.344	0.344	0.000	0.000	0.000	0.000
228	228	GLU	-1	-0.958	-0.956	8.804	0.973	0.973	0.000	0.000	0.000	0.000
229	229	GLU	-1	-0.872	-0.936	7.852	0.118	0.118	0.000	0.000	0.000	0.000
230	230	PHE	0	-0.008	-0.020	2.253	-3.856	-2.775	3.385	-1.069	-3.398	0.009
231	231	SER	0	-0.016	-0.025	6.309	0.561	0.561	0.000	0.000	0.000	0.000
232	232	LYS	1	0.881	0.939	9.400	-0.522	-0.522	0.000	0.000	0.000	0.000
233	233	GLN	0	0.010	0.000	6.294	-0.521	-0.521	0.000	0.000	0.000	0.000
234	234	TYR	0	0.046	0.032	4.301	-0.641	-0.225	0.000	-0.037	-0.379	0.000
235	235	ARG	1	0.960	0.988	7.368	-1.579	-1.579	0.000	0.000	0.000	0.000
236	236	CYS	0	-0.003	0.007	10.690	-0.214	-0.214	0.000	0.000	0.000	0.000
237	237	LEU	0	0.011	0.010	4.882	-0.085	-0.085	0.000	0.000	0.000	0.000
238	238	SER	0	-0.072	-0.046	9.271	-0.172	-0.172	0.000	0.000	0.000	0.000
239	239	PHE	0	-0.018	-0.014	10.371	-0.089	-0.089	0.000	0.000	0.000	0.000
240	240	GLN	0	-0.037	-0.004	10.888	-0.143	-0.143	0.000	0.000	0.000	0.000
241	241	PRO	0	0.038	0.002	12.313	0.119	0.119	0.000	0.000	0.000	0.000
242	242	GLU	-1	-0.919	-0.965	13.436	-0.116	-0.116	0.000	0.000	0.000	0.000
243	243	CYS	0	-0.055	-0.019	7.979	-0.135	-0.135	0.000	0.000	0.000	0.000
244	244	SER	0	0.025	0.000	8.120	-0.041	-0.041	0.000	0.000	0.000	0.000
245	245	MET	0	0.009	0.019	9.335	0.131	0.131	0.000	0.000	0.000	0.000
246	246	LYS	1	0.957	0.991	6.665	0.897	0.897	0.000	0.000	0.000	0.000
247	247	LEU	0	-0.002	0.014	3.538	-0.896	-0.528	0.014	-0.077	-0.305	0.000
248	248	THR	0	0.035	-0.003	5.940	-0.161	-0.161	0.000	0.000	0.000	0.000
249	249	PRO	0	0.040	0.001	8.392	0.567	0.567	0.000	0.000	0.000	0.000
250	250	LEU	0	-0.015	0.008	9.482	0.061	0.061	0.000	0.000	0.000	0.000
251	251	VAL	0	0.006	-0.004	3.839	-0.102	0.319	0.009	-0.068	-0.362	0.000
252	252	LEU	0	-0.035	-0.023	6.552	0.456	0.456	0.000	0.000	0.000	0.000
253	253	GLU	-1	-0.942	-0.958	8.819	1.440	1.440	0.000	0.000	0.000	0.000
254	254	VAL	0	-0.070	-0.044	8.198	-0.237	-0.237	0.000	0.000	0.000	0.000
255	255	PHE	0	0.007	-0.005	3.357	-0.521	0.324	0.043	-0.235	-0.653	0.002
256	256	GLY	0	-0.023	0.005	8.154	-0.367	-0.367	0.000	0.000	0.000	0.000
257	257	NME	0	-0.020	0.003	10.861	-0.187	-0.187	0.000	0.000	0.000	0.000
259	259	WAT	0	0.001	-0.008	4.594	0.676	0.703	0.000	-0.001	-0.027	0.000
260	260	WAT	0	0.035	0.024	24.898	0.005	0.005	0.000	0.000	0.000	0.000
261	261	WAT	0	0.030	0.026	26.308	-0.001	-0.001	0.000	0.000	0.000	0.000
262	262	WAT	0	-0.006	-0.004	9.209	0.229	0.229	0.000	0.000	0.000	0.000
263	263	WAT	0	0.013	0.004	28.509	0.004	0.004	0.000	0.000	0.000	0.000
264	264	WAT	0	-0.031	-0.039	8.158	-0.216	-0.216	0.000	0.000	0.000	0.000
265	265	WAT	0	-0.024	-0.029	6.699	-0.213	-0.213	0.000	0.000	0.000	0.000
266	266	WAT	0	0.030	0.021	10.857	0.132	0.132	0.000	0.000	0.000	0.000
267	267	WAT	0	-0.004	-0.008	12.639	0.048	0.048	0.000	0.000	0.000	0.000
268	268	WAT	0	-0.017	-0.020	9.857	0.103	0.103	0.000	0.000	0.000	0.000
269	269	WAT	0	0.015	0.006	7.464	0.027	0.027	0.000	0.000	0.000	0.000
270	270	WAT	0	-0.041	-0.033	3.322	-1.064	-0.341	0.049	-0.372	-0.400	-0.002
271	271	WAT	0	0.038	0.017	12.813	0.004	0.004	0.000	0.000	0.000	0.000
272	272	WAT	0	-0.025	-0.008	16.980	-0.002	-0.002	0.000	0.000	0.000	0.000
273	273	WAT	0	-0.032	-0.037	28.875	0.007	0.007	0.000	0.000	0.000	0.000
274	274	WAT	0	-0.026	-0.025	28.772	-0.002	-0.002	0.000	0.000	0.000	0.000
275	275	WAT	0	0.021	0.009	7.144	0.234	0.234	0.000	0.000	0.000	0.000
276	276	WAT	0	-0.047	-0.047	10.334	-0.001	-0.001	0.000	0.000	0.000	0.000
277	277	WAT	0	0.027	0.015	12.082	0.036	0.036	0.000	0.000	0.000	0.000
278	278	WAT	0	-0.037	-0.021	14.947	-0.052	-0.052	0.000	0.000	0.000	0.000
279	279	WAT	0	0.006	-0.005	9.263	0.123	0.123	0.000	0.000	0.000	0.000
280	280	WAT	0	-0.013	-0.023	28.242	-0.005	-0.005	0.000	0.000	0.000	0.000
281	281	WAT	0	-0.035	-0.034	29.151	-0.014	-0.014	0.000	0.000	0.000	0.000
282	282	WAT	0	0.039	0.025	10.492	-0.094	-0.094	0.000	0.000	0.000	0.000
283	955	WAT	0	-0.045	-0.046	7.244	-0.014	-0.014	0.000	0.000	0.000	0.000
284	965	WAT	0	-0.024	-0.024	5.878	-0.158	-0.158	0.000	0.000	0.000	0.000

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