FMO DATABASE

FMODB ID: 1JZ4Z

Calculation Name: 3A2J-A-Xray263

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: 2021-07-01

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	-3685752.875676
FMO2-HF: Nuclear repulsion	3579406.197905
FMO2-HF: Total energy	-106346.677772
FMO2-MP2: Total energy	-106651.696593

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.
-121.163	-78.836	83.485	-33.109	-92.699	0.016

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.
-121.163	-78.836	83.485	-33.109	-92.699	-0.016

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 : -0.017 / 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	-0.380	-0.411	40.467	-0.128	-0.128	0.000	0.000	0.000	0.000
2	2	ASP	-1	-0.798	-0.940	37.699	0.264	0.264	0.000	0.000	0.000	0.000
3	3	SER	0	0.189	0.356	33.582	0.009	0.009	0.000	0.000	0.000	0.000
4	4	LEU	0	0.059	0.025	35.166	-0.004	-0.004	0.000	0.000	0.000	0.000
5	5	ARG	1	0.915	0.954	30.131	-0.162	-0.162	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	30.828	-0.156	-0.156	0.000	0.000	0.000	0.000
8	8	LEU	0	-0.001	0.001	24.649	0.005	0.005	0.000	0.000	0.000	0.000
9	9	SER	0	0.046	0.027	28.813	-0.014	-0.014	0.000	0.000	0.000	0.000
10	10	GLU	-1	-0.853	-0.940	28.523	0.225	0.225	0.000	0.000	0.000	0.000
11	11	GLU	-1	-0.879	-0.916	27.030	0.399	0.399	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	-0.030	23.792	0.020	0.020	0.000	0.000	0.000	0.000
14	14	ARG	1	0.986	0.997	23.435	-0.339	-0.339	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	0.008	0.003	18.826	0.046	0.046	0.000	0.000	0.000	0.000
17	17	ALA	0	-0.005	0.005	18.185	0.021	0.021	0.000	0.000	0.000	0.000
18	18	ILE	0	-0.004	-0.006	18.337	-0.017	-0.017	0.000	0.000	0.000	0.000
19	19	LEU	0	0.027	0.013	15.142	0.030	0.030	0.000	0.000	0.000	0.000
20	20	LEU	0	-0.014	-0.016	13.790	0.075	0.075	0.000	0.000	0.000	0.000
21	21	ASP	-1	-0.920	-0.959	13.729	0.267	0.267	0.000	0.000	0.000	0.000
22	22	ALA	0	0.011	-0.014	13.695	-0.036	-0.036	0.000	0.000	0.000	0.000
23	23	HIS	0	-0.004	0.009	6.246	0.487	0.487	0.000	0.000	0.000	0.000
24	24	HIS	1	0.846	0.913	9.098	-0.245	-0.245	0.000	0.000	0.000	0.000
25	25	LYS	1	0.887	0.962	11.248	-0.446	-0.446	0.000	0.000	0.000	0.000
26	26	THR	0	-0.042	-0.020	8.353	-0.162	-0.162	0.000	0.000	0.000	0.000
27	27	TYR	0	0.015	0.004	1.935	-10.741	-9.910	6.916	-3.114	-4.632	-0.037
28	28	ASP	-1	-0.713	-0.809	5.760	-1.490	-1.490	0.000	0.000	0.000	0.000
29	29	PRO	0	-0.010	0.002	5.537	-1.077	-1.077	0.000	0.000	0.000	0.000
30	30	THR	0	-0.086	-0.068	7.062	0.133	0.133	0.000	0.000	0.000	0.000
31	31	TYR	0	-0.027	-0.018	2.373	-2.203	-0.563	1.161	-0.878	-1.923	-0.010
32	32	SER	0	-0.003	0.004	6.132	0.195	0.195	0.000	0.000	0.000	0.000
33	33	ASP	-1	-0.783	-0.876	7.951	-0.714	-0.714	0.000	0.000	0.000	0.000
34	34	PHE	0	-0.028	-0.032	2.380	-1.714	-0.454	1.189	-0.471	-1.978	-0.002
35	35	CYS	0	-0.084	-0.032	7.956	0.015	0.015	0.000	0.000	0.000	0.000
36	36	GLN	0	-0.041	-0.033	11.169	0.196	0.196	0.000	0.000	0.000	0.000
37	37	PHE	0	-0.045	-0.005	5.546	0.135	0.135	0.000	0.000	0.000	0.000
38	38	ARG	1	0.786	0.864	7.067	0.808	0.808	0.000	0.000	0.000	0.000
39	39	PRO	0	0.042	0.015	10.006	-0.300	-0.300	0.000	0.000	0.000	0.000
40	40	PRO	0	-0.005	0.010	8.786	-0.154	-0.154	0.000	0.000	0.000	0.000
41	41	VAL	0	0.004	0.008	9.992	0.306	0.306	0.000	0.000	0.000	0.000
42	42	ARG	1	0.779	0.866	7.256	2.285	2.285	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	-0.044	-0.034	15.037	-0.081	-0.081	0.000	0.000	0.000	0.000
45	45	ASP	-1	-0.879	-0.964	13.273	-1.518	-1.518	0.000	0.000	0.000	0.000
46	46	GLY	0	0.041	0.037	15.536	0.135	0.135	0.000	0.000	0.000	0.000
47	47	GLY	0	-0.058	-0.035	12.986	-0.109	-0.109	0.000	0.000	0.000	0.000
48	48	GLY	0	0.033	0.012	11.836	-0.323	-0.323	0.000	0.000	0.000	0.000
49	49	SER	0	0.004	0.017	13.183	0.243	0.243	0.000	0.000	0.000	0.000
50	50	VAL	0	0.056	0.032	12.708	-0.012	-0.012	0.000	0.000	0.000	0.000
51	51	THR	0	0.010	-0.004	13.717	-0.015	-0.015	0.000	0.000	0.000	0.000
52	52	LEU	0	-0.019	-0.003	15.089	0.048	0.048	0.000	0.000	0.000	0.000
53	53	GLU	-1	-0.877	-0.951	10.162	-1.845	-1.845	0.000	0.000	0.000	0.000
54	54	LEU	0	-0.003	-0.018	10.550	-0.141	-0.141	0.000	0.000	0.000	0.000
55	55	SER	0	-0.059	-0.002	12.076	0.096	0.096	0.000	0.000	0.000	0.000
56	56	GLN	0	-0.007	-0.016	12.732	-0.046	-0.046	0.000	0.000	0.000	0.000
57	57	LEU	0	-0.039	-0.007	7.017	0.011	0.011	0.000	0.000	0.000	0.000
58	58	SER	0	0.011	0.001	7.987	-0.203	-0.203	0.000	0.000	0.000	0.000
59	59	MET	0	-0.015	0.009	6.087	0.359	0.359	0.000	0.000	0.000	0.000
60	60	LEU	0	-0.017	0.004	2.301	-1.818	-1.869	1.785	-0.319	-1.416	-0.002
61	61	PRO	0	-0.006	-0.008	3.676	-1.308	-0.866	0.009	-0.191	-0.260	-0.001
62	62	HIS	0	0.057	0.024	6.064	0.445	0.445	0.000	0.000	0.000	0.000
63	63	LEU	0	-0.004	-0.011	2.291	-3.017	-0.322	2.206	-0.783	-4.118	-0.002
64	64	ALA	0	-0.005	0.005	2.497	-0.772	0.918	1.671	-1.143	-2.217	-0.004
65	65	ASP	-1	-0.770	-0.864	3.114	2.438	1.700	0.129	1.010	-0.402	0.000
66	66	LEU	0	-0.015	0.012	2.283	-3.814	-0.316	2.695	-1.147	-5.046	0.008
67	67	VAL	0	-0.007	-0.006	2.448	-4.710	-1.871	3.534	-1.438	-4.935	0.004
68	68	SER	0	0.060	0.031	4.667	0.476	0.722	-0.001	-0.010	-0.235	0.000
69	69	TYR	0	-0.075	-0.045	4.306	-0.064	0.188	-0.001	-0.012	-0.239	0.000
70	70	SER	0	-0.018	-0.019	1.888	-9.419	-10.845	8.391	-3.137	-3.828	-0.028
71	71	ILE	0	0.003	0.008	3.902	1.056	1.471	0.000	-0.146	-0.269	0.000
72	72	GLN	0	-0.041	-0.018	7.179	-0.143	-0.143	0.000	0.000	0.000	0.000
73	73	LYS	1	0.901	0.970	5.653	-0.252	-0.252	0.000	0.000	0.000	0.000
74	74	VAL	0	0.018	0.015	5.615	-0.113	-0.113	0.000	0.000	0.000	0.000
75	75	ILE	0	0.028	0.010	8.199	-0.380	-0.380	0.000	0.000	0.000	0.000
76	76	GLY	0	-0.043	-0.023	10.979	-0.207	-0.207	0.000	0.000	0.000	0.000
77	77	PHE	0	-0.002	-0.003	9.793	-0.144	-0.144	0.000	0.000	0.000	0.000
78	78	ALA	0	0.063	0.016	11.662	-0.169	-0.169	0.000	0.000	0.000	0.000
79	79	LYS	1	0.894	0.950	13.760	-1.052	-1.052	0.000	0.000	0.000	0.000
80	80	MET	0	-0.072	-0.029	14.043	-0.171	-0.171	0.000	0.000	0.000	0.000
81	81	ILE	0	-0.002	0.028	13.817	-0.078	-0.078	0.000	0.000	0.000	0.000
82	82	PRO	0	-0.036	-0.032	17.482	-0.043	-0.043	0.000	0.000	0.000	0.000
83	83	GLY	0	0.065	0.022	21.259	0.010	0.010	0.000	0.000	0.000	0.000
84	84	PHE	0	0.011	0.023	16.746	-0.002	-0.002	0.000	0.000	0.000	0.000
85	85	ARG	1	0.899	0.924	20.106	-0.610	-0.610	0.000	0.000	0.000	0.000
86	86	ASP	-1	-0.912	-0.938	22.323	0.515	0.515	0.000	0.000	0.000	0.000
87	87	LEU	0	-0.028	0.009	20.840	-0.020	-0.020	0.000	0.000	0.000	0.000
88	88	THR	0	0.090	0.045	24.357	0.017	0.017	0.000	0.000	0.000	0.000
89	89	SER	0	0.012	-0.015	22.375	0.038	0.038	0.000	0.000	0.000	0.000
90	90	GLU	-1	-0.951	-0.979	21.749	0.838	0.838	0.000	0.000	0.000	0.000
91	91	ASP	-1	-0.696	-0.852	21.332	0.918	0.918	0.000	0.000	0.000	0.000
92	92	GLN	0	-0.125	-0.058	18.755	0.152	0.152	0.000	0.000	0.000	0.000
93	93	ILE	0	-0.003	-0.007	16.214	0.169	0.169	0.000	0.000	0.000	0.000
94	94	VAL	0	0.038	0.038	16.228	0.239	0.239	0.000	0.000	0.000	0.000
95	95	LEU	0	0.000	0.017	16.600	0.166	0.166	0.000	0.000	0.000	0.000
96	96	LEU	0	-0.030	-0.003	12.328	0.206	0.206	0.000	0.000	0.000	0.000
97	97	LYS	1	0.899	0.958	12.058	-1.445	-1.445	0.000	0.000	0.000	0.000
98	98	SER	0	-0.017	-0.001	11.444	0.355	0.355	0.000	0.000	0.000	0.000
99	99	SER	0	-0.030	-0.027	11.229	0.120	0.120	0.000	0.000	0.000	0.000
100	100	ALA	0	0.019	0.019	8.704	0.255	0.255	0.000	0.000	0.000	0.000
101	101	ILE	0	0.019	0.002	2.615	-1.200	0.230	0.346	-0.291	-1.485	-0.001
102	102	GLU	-1	-0.737	-0.845	4.721	1.503	1.672	-0.001	-0.005	-0.163	0.000
103	103	VAL	0	0.011	-0.007	6.892	-0.023	-0.023	0.000	0.000	0.000	0.000
104	104	ILE	0	-0.025	-0.006	2.167	-1.299	0.349	3.068	-0.875	-3.841	0.003
105	105	MET	0	0.004	0.010	2.312	-1.238	1.410	1.509	-0.863	-3.294	-0.001
106	106	LEU	0	0.007	0.012	3.813	-0.352	-0.161	0.002	0.043	-0.236	0.000
107	107	ARG	1	0.851	0.900	2.091	-18.354	-15.707	4.930	-2.573	-5.004	0.033
108	108	SER	0	-0.047	-0.005	2.192	-10.483	-6.614	8.909	-5.491	-7.287	0.018
109	109	ASN	0	-0.014	-0.028	2.883	1.093	-0.605	0.092	2.594	-0.987	0.002
110	110	GLU	-1	-0.882	-0.925	3.719	-1.305	-1.020	0.000	-0.055	-0.230	0.000
111	111	SER	0	-0.001	0.002	1.751	-12.368	-16.858	14.050	-4.982	-4.577	0.032
112	112	PHE	0	-0.016	0.001	4.106	-1.814	-1.423	0.002	-0.051	-0.342	0.000
113	113	THR	0	0.005	0.007	6.728	-0.217	-0.217	0.000	0.000	0.000	0.000
114	114	MET	0	-0.048	-0.052	10.139	-0.131	-0.131	0.000	0.000	0.000	0.000
115	115	ASP	-1	-0.921	-0.944	12.705	-0.418	-0.418	0.000	0.000	0.000	0.000
116	116	ASP	-1	-0.814	-0.892	10.603	-1.016	-1.016	0.000	0.000	0.000	0.000
117	117	MET	0	-0.080	-0.018	9.758	-0.108	-0.108	0.000	0.000	0.000	0.000
118	118	SER	0	-0.035	-0.016	6.274	-0.393	-0.393	0.000	0.000	0.000	0.000
119	119	TRP	0	0.018	0.004	2.600	-10.998	-4.337	4.726	-2.270	-9.117	-0.017
120	120	THR	0	-0.004	0.002	4.792	-1.101	-0.933	-0.001	-0.008	-0.158	0.000
121	121	CYS	0	-0.025	0.017	2.765	-0.469	-0.787	3.113	-0.777	-2.017	0.001
122	122	GLY	0	0.059	0.029	5.514	-0.112	-0.112	0.000	0.000	0.000	0.000
123	123	ASN	0	-0.087	-0.052	9.310	-0.029	-0.029	0.000	0.000	0.000	0.000
124	124	GLN	0	-0.029	-0.002	11.938	0.037	0.037	0.000	0.000	0.000	0.000
125	125	ASP	-1	-0.843	-0.925	11.153	-1.566	-1.566	0.000	0.000	0.000	0.000
126	126	TYR	0	0.022	-0.002	6.557	-0.319	-0.319	0.000	0.000	0.000	0.000
127	127	LYS	1	0.821	0.923	6.162	1.119	1.119	0.000	0.000	0.000	0.000
128	128	TYR	0	0.024	0.014	2.784	-2.643	-0.091	0.510	-0.598	-2.464	-0.003
129	129	ARG	1	0.963	0.972	4.731	1.521	1.716	-0.001	-0.007	-0.188	0.000
130	130	VAL	0	0.067	0.015	5.055	-0.882	-0.745	-0.001	-0.001	-0.135	0.000
131	131	SER	0	0.038	0.011	7.112	-0.202	-0.202	0.000	0.000	0.000	0.000
132	132	ASP	-1	-0.836	-0.902	4.773	-3.108	-3.009	-0.001	-0.005	-0.093	0.000
133	133	VAL	0	-0.006	-0.006	2.286	-2.230	-1.375	3.250	-0.596	-3.509	-0.002
134	134	THR	0	0.026	0.008	4.814	-0.756	-0.557	-0.001	-0.011	-0.187	0.000
135	135	LYS	1	0.939	0.984	7.641	2.288	2.288	0.000	0.000	0.000	0.000
136	136	ALA	0	-0.073	-0.029	3.200	-0.358	0.087	0.048	-0.134	-0.359	0.000
137	137	GLY	0	0.021	0.000	5.058	0.057	0.153	-0.001	-0.004	-0.092	0.000
138	138	PHE	0	-0.039	-0.005	2.446	-5.923	-1.670	3.083	-1.823	-5.512	-0.015
139	139	SER	0	0.083	0.023	6.117	-0.012	-0.012	0.000	0.000	0.000	0.000
140	140	LEU	0	0.025	-0.022	7.123	-0.236	-0.236	0.000	0.000	0.000	0.000
141	141	GLU	-1	-0.927	-0.951	9.276	-0.291	-0.291	0.000	0.000	0.000	0.000
142	142	LEU	0	-0.008	0.013	2.523	-0.571	0.030	0.522	-0.143	-0.980	0.000
143	143	ILE	0	-0.028	-0.022	3.988	-0.302	0.009	0.001	-0.023	-0.289	0.000
144	144	GLU	-1	-0.900	-0.951	5.631	-0.846	-0.846	0.000	0.000	0.000	0.000
145	145	PRO	0	-0.015	-0.012	8.107	0.158	0.158	0.000	0.000	0.000	0.000
146	146	LEU	0	0.015	0.017	2.332	-1.486	-0.211	2.144	-0.491	-2.927	-0.001
147	147	ILE	0	0.026	0.009	6.360	0.397	0.397	0.000	0.000	0.000	0.000
148	148	LYS	1	0.944	0.976	8.139	0.394	0.394	0.000	0.000	0.000	0.000
149	149	PHE	0	-0.013	-0.012	6.397	0.128	0.128	0.000	0.000	0.000	0.000
150	150	GLN	0	-0.016	0.005	4.144	0.475	0.712	0.000	-0.031	-0.206	0.000
151	151	VAL	0	0.033	0.012	8.164	0.173	0.173	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	-0.004	8.638	-0.027	-0.027	0.000	0.000	0.000	0.000
154	154	LYS	1	0.908	0.964	8.182	-0.652	-0.652	0.000	0.000	0.000	0.000
155	155	LYS	1	0.913	0.949	12.720	-0.071	-0.071	0.000	0.000	0.000	0.000
156	156	LEU	0	-0.077	-0.028	14.865	-0.052	-0.052	0.000	0.000	0.000	0.000
157	157	ASN	0	-0.079	-0.027	14.922	-0.026	-0.026	0.000	0.000	0.000	0.000
158	158	LEU	0	0.002	0.000	12.719	-0.057	-0.057	0.000	0.000	0.000	0.000
159	159	HIS	1	0.851	0.914	13.927	-0.323	-0.323	0.000	0.000	0.000	0.000
160	160	GLU	-1	-0.757	-0.883	10.782	0.235	0.235	0.000	0.000	0.000	0.000
161	161	GLU	-1	-0.845	-0.942	13.306	0.441	0.441	0.000	0.000	0.000	0.000
162	162	GLU	-1	-0.810	-0.914	16.040	0.481	0.481	0.000	0.000	0.000	0.000
163	163	HIS	0	-0.050	-0.025	7.010	-0.080	-0.080	0.000	0.000	0.000	0.000
164	164	VAL	0	0.015	-0.002	11.045	0.239	0.239	0.000	0.000	0.000	0.000
165	165	LEU	0	-0.031	-0.020	12.800	0.085	0.085	0.000	0.000	0.000	0.000
166	166	LEU	0	-0.002	0.007	12.463	0.007	0.007	0.000	0.000	0.000	0.000
167	167	MET	0	0.012	0.032	8.274	0.419	0.419	0.000	0.000	0.000	0.000
168	168	ALA	0	0.010	0.007	11.763	0.078	0.078	0.000	0.000	0.000	0.000
169	169	ILE	0	-0.019	-0.017	14.613	-0.029	-0.029	0.000	0.000	0.000	0.000
170	170	CYS	0	-0.032	-0.002	11.975	0.060	0.060	0.000	0.000	0.000	0.000
171	171	ILE	0	-0.008	0.001	10.652	0.013	0.013	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	-0.028	-0.015	16.947	-0.098	-0.098	0.000	0.000	0.000	0.000
174	174	PRO	0	0.054	0.023	19.265	0.052	0.052	0.000	0.000	0.000	0.000
175	175	ASP	-1	-0.872	-0.929	19.871	0.887	0.887	0.000	0.000	0.000	0.000
176	176	ARG	1	0.778	0.865	12.664	-1.587	-1.587	0.000	0.000	0.000	0.000
177	177	PRO	0	-0.003	-0.019	17.571	-0.073	-0.073	0.000	0.000	0.000	0.000
178	178	GLY	0	0.001	-0.005	19.587	0.097	0.097	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	0.012	0.011	23.596	-0.081	-0.081	0.000	0.000	0.000	0.000
181	181	ASP	-1	-0.884	-0.940	27.065	0.508	0.508	0.000	0.000	0.000	0.000
182	182	ALA	0	-0.003	-0.017	25.559	0.028	0.028	0.000	0.000	0.000	0.000
183	183	ALA	0	0.039	0.021	26.599	0.006	0.006	0.000	0.000	0.000	0.000
184	184	LEU	0	0.018	0.016	26.188	-0.009	-0.009	0.000	0.000	0.000	0.000
185	185	ILE	0	-0.018	-0.014	21.320	0.016	0.016	0.000	0.000	0.000	0.000
186	186	GLU	-1	-0.919	-0.962	23.349	0.580	0.580	0.000	0.000	0.000	0.000
187	187	ALA	0	0.032	0.036	25.503	-0.017	-0.017	0.000	0.000	0.000	0.000
188	188	ILE	0	-0.074	-0.032	21.166	-0.018	-0.018	0.000	0.000	0.000	0.000
189	189	GLN	0	0.005	-0.001	19.397	-0.059	-0.059	0.000	0.000	0.000	0.000
190	190	ASP	-1	-0.827	-0.906	22.153	0.536	0.536	0.000	0.000	0.000	0.000
191	191	ARG	1	0.808	0.916	23.680	-0.571	-0.571	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	-0.003	-0.003	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	-0.030	-0.013	22.135	-0.054	-0.054	0.000	0.000	0.000	0.000
196	196	LEU	0	0.009	0.015	18.251	-0.046	-0.046	0.000	0.000	0.000	0.000
197	197	GLN	0	-0.025	-0.021	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	19.829	-0.044	-0.044	0.000	0.000	0.000	0.000
200	200	ILE	0	0.009	0.001	20.614	-0.042	-0.042	0.000	0.000	0.000	0.000
201	201	ARG	1	0.926	0.959	23.680	-0.324	-0.324	0.000	0.000	0.000	0.000
202	202	CYS	0	-0.129	-0.056	26.802	-0.030	-0.030	0.000	0.000	0.000	0.000
203	203	ARG	1	0.957	0.987	23.351	-0.250	-0.250	0.000	0.000	0.000	0.000
204	204	HIS	1	0.821	0.918	18.905	-0.320	-0.320	0.000	0.000	0.000	0.000
205	205	PRO	0	0.011	0.019	22.980	-0.004	-0.004	0.000	0.000	0.000	0.000
206	206	PRO	0	-0.023	-0.012	24.939	0.014	0.014	0.000	0.000	0.000	0.000
207	207	PRO	0	0.049	0.014	25.394	-0.009	-0.009	0.000	0.000	0.000	0.000
208	208	GLY	0	0.027	-0.002	22.500	0.009	0.009	0.000	0.000	0.000	0.000
209	209	SER	0	0.022	0.018	22.498	0.041	0.041	0.000	0.000	0.000	0.000
210	210	HIS	1	0.935	0.964	24.751	-0.157	-0.157	0.000	0.000	0.000	0.000
211	211	LEU	0	-0.009	-0.025	24.891	-0.003	-0.003	0.000	0.000	0.000	0.000
212	212	LEU	0	0.006	0.025	18.726	0.012	0.012	0.000	0.000	0.000	0.000
213	213	TYR	0	0.083	0.028	20.303	0.017	0.017	0.000	0.000	0.000	0.000
214	214	ALA	0	0.039	0.011	20.637	0.045	0.045	0.000	0.000	0.000	0.000
215	215	LYS	1	0.900	0.961	18.374	-0.250	-0.250	0.000	0.000	0.000	0.000
216	216	MET	0	0.039	0.025	15.613	-0.007	-0.007	0.000	0.000	0.000	0.000
217	217	ILE	0	0.046	0.024	16.015	0.090	0.090	0.000	0.000	0.000	0.000
218	218	GLN	0	-0.049	-0.021	16.664	0.041	0.041	0.000	0.000	0.000	0.000
219	219	LYS	1	0.862	0.927	11.929	-0.508	-0.508	0.000	0.000	0.000	0.000
220	220	LEU	0	0.019	0.014	12.031	0.099	0.099	0.000	0.000	0.000	0.000
221	221	ALA	0	0.007	0.009	13.359	0.079	0.079	0.000	0.000	0.000	0.000
222	222	ASP	-1	-0.830	-0.923	11.224	0.492	0.492	0.000	0.000	0.000	0.000
223	223	LEU	0	-0.038	-0.027	7.228	-0.035	-0.035	0.000	0.000	0.000	0.000
224	224	ARG	1	0.862	0.947	9.547	-0.982	-0.982	0.000	0.000	0.000	0.000
225	225	SER	0	0.034	0.019	11.901	0.047	0.047	0.000	0.000	0.000	0.000
226	226	LEU	0	-0.016	-0.009	5.893	-0.061	-0.061	0.000	0.000	0.000	0.000
227	227	ASN	0	-0.005	-0.023	7.641	0.326	0.326	0.000	0.000	0.000	0.000
228	228	GLU	-1	-0.958	-0.956	8.804	0.946	0.946	0.000	0.000	0.000	0.000
229	229	GLU	-1	-0.877	-0.939	7.852	0.091	0.091	0.000	0.000	0.000	0.000
230	230	PHE	0	-0.005	-0.019	2.253	-3.827	-2.754	3.388	-1.066	-3.395	0.009
231	231	SER	0	-0.017	-0.025	6.308	0.566	0.566	0.000	0.000	0.000	0.000
232	232	LYS	1	0.879	0.938	9.400	-0.493	-0.493	0.000	0.000	0.000	0.000
233	233	GLN	0	0.011	-0.003	6.294	-0.506	-0.506	0.000	0.000	0.000	0.000
234	234	TYR	0	0.046	0.032	4.300	-0.640	-0.225	0.000	-0.036	-0.379	0.000
235	235	ARG	1	0.958	0.987	7.368	-1.549	-1.549	0.000	0.000	0.000	0.000
236	236	CYS	0	-0.005	0.006	10.692	-0.209	-0.209	0.000	0.000	0.000	0.000
237	237	LEU	0	0.012	0.010	4.882	-0.083	-0.083	0.000	0.000	0.000	0.000
238	238	SER	0	-0.072	-0.045	9.271	-0.170	-0.170	0.000	0.000	0.000	0.000
239	239	PHE	0	-0.018	-0.013	10.371	-0.088	-0.088	0.000	0.000	0.000	0.000
240	240	GLN	0	-0.037	-0.004	10.889	-0.138	-0.138	0.000	0.000	0.000	0.000
241	241	PRO	0	0.037	0.002	12.313	0.118	0.118	0.000	0.000	0.000	0.000
242	242	GLU	-1	-0.918	-0.964	13.437	-0.120	-0.120	0.000	0.000	0.000	0.000
243	243	CYS	0	-0.055	-0.020	7.980	-0.136	-0.136	0.000	0.000	0.000	0.000
244	244	SER	0	0.025	0.000	8.121	-0.039	-0.039	0.000	0.000	0.000	0.000
245	245	MET	0	0.009	0.020	9.335	0.129	0.129	0.000	0.000	0.000	0.000
246	246	LYS	1	0.957	0.991	6.666	0.891	0.891	0.000	0.000	0.000	0.000
247	247	LEU	0	-0.002	0.014	3.538	-0.895	-0.527	0.014	-0.077	-0.305	0.000
248	248	THR	0	0.033	-0.004	5.940	-0.162	-0.162	0.000	0.000	0.000	0.000
249	249	PRO	0	0.040	0.002	8.391	0.562	0.562	0.000	0.000	0.000	0.000
250	250	LEU	0	-0.014	0.008	9.482	0.060	0.060	0.000	0.000	0.000	0.000
251	251	VAL	0	0.006	-0.004	3.838	-0.108	0.314	0.009	-0.068	-0.362	0.000
252	252	LEU	0	-0.036	-0.023	6.552	0.454	0.454	0.000	0.000	0.000	0.000
253	253	GLU	-1	-0.942	-0.958	8.819	1.412	1.412	0.000	0.000	0.000	0.000
254	254	VAL	0	-0.070	-0.044	8.198	-0.235	-0.235	0.000	0.000	0.000	0.000
255	255	PHE	0	0.007	-0.004	3.357	-0.519	0.325	0.043	-0.235	-0.653	0.002
256	256	GLY	0	-0.023	0.004	8.154	-0.364	-0.364	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	-0.014	-0.021	4.605	0.567	0.596	0.000	-0.001	-0.028	0.000
260	260	WAT	0	0.038	0.026	24.897	0.001	0.001	0.000	0.000	0.000	0.000
261	261	WAT	0	0.030	0.026	26.297	-0.001	-0.001	0.000	0.000	0.000	0.000
262	262	WAT	0	-0.006	-0.004	9.209	0.222	0.222	0.000	0.000	0.000	0.000
263	263	WAT	0	0.013	0.004	28.518	0.004	0.004	0.000	0.000	0.000	0.000
264	264	WAT	0	-0.029	-0.037	8.158	-0.218	-0.218	0.000	0.000	0.000	0.000
265	265	WAT	0	-0.024	-0.030	6.751	-0.231	-0.231	0.000	0.000	0.000	0.000
266	266	WAT	0	0.030	0.021	10.849	0.126	0.126	0.000	0.000	0.000	0.000
267	267	WAT	0	-0.006	-0.009	12.644	0.043	0.043	0.000	0.000	0.000	0.000
268	268	WAT	0	-0.018	-0.020	9.864	0.099	0.099	0.000	0.000	0.000	0.000
269	269	WAT	0	-0.007	-0.015	7.463	0.030	0.030	0.000	0.000	0.000	0.000
270	270	WAT	0	-0.040	-0.032	3.329	-1.103	-0.376	0.049	-0.376	-0.400	-0.002
271	271	WAT	0	0.038	0.016	12.961	-0.005	-0.005	0.000	0.000	0.000	0.000
272	272	WAT	0	-0.020	-0.005	16.980	-0.001	-0.001	0.000	0.000	0.000	0.000
273	273	WAT	0	-0.034	-0.040	28.874	0.007	0.007	0.000	0.000	0.000	0.000
274	274	WAT	0	-0.026	-0.025	28.766	-0.002	-0.002	0.000	0.000	0.000	0.000
275	275	WAT	0	0.018	0.010	7.144	0.288	0.288	0.000	0.000	0.000	0.000
276	276	WAT	0	-0.036	-0.042	10.300	-0.003	-0.003	0.000	0.000	0.000	0.000
277	277	WAT	0	0.031	0.017	11.990	0.039	0.039	0.000	0.000	0.000	0.000
278	278	WAT	0	-0.036	-0.021	14.906	-0.053	-0.053	0.000	0.000	0.000	0.000
279	279	WAT	0	0.007	-0.005	9.261	0.118	0.118	0.000	0.000	0.000	0.000
280	280	WAT	0	-0.011	-0.022	28.263	-0.004	-0.004	0.000	0.000	0.000	0.000
281	281	WAT	0	-0.031	-0.022	29.071	-0.006	-0.006	0.000	0.000	0.000	0.000
282	282	WAT	0	0.026	0.018	10.492	-0.084	-0.084	0.000	0.000	0.000	0.000
283	965	WAT	0	-0.013	-0.022	5.865	-0.223	-0.223	0.000	0.000	0.000	0.000
284	1025	WAT	0	-0.024	-0.027	7.088	0.038	0.038	0.000	0.000	0.000	0.000

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