FMO DATABASE

FMODB ID: JMJ39

Calculation Name: 3A2J-A-Xray259

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	-3685802.392615
FMO2-HF: Nuclear repulsion	3579455.827613
FMO2-HF: Total energy	-106346.565002
FMO2-MP2: Total energy	-106651.585013

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.
-121.896	-79.312	83.347	-33.214	-92.710	0.018

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.
-121.896	-79.312	83.347	-33.214	-92.71	-0.018

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 : -0.019 / 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	-0.386	-0.418	40.458	-0.123	-0.123	0.000	0.000	0.000	0.000
2	2	ASP	-1	-0.798	-0.940	37.724	0.256	0.256	0.000	0.000	0.000	0.000
3	3	SER	0	0.200	0.363	33.586	0.008	0.008	0.000	0.000	0.000	0.000
4	4	LEU	0	0.054	0.024	35.156	-0.005	-0.005	0.000	0.000	0.000	0.000
5	5	ARG	1	0.913	0.954	30.250	-0.152	-0.152	0.000	0.000	0.000	0.000
6	6	PRO	0	-0.011	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	-0.002	0.001	24.638	0.005	0.005	0.000	0.000	0.000	0.000
9	9	SER	0	0.045	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	-0.876	-0.913	27.031	0.394	0.394	0.000	0.000	0.000	0.000
12	12	GLN	0	-0.001	-0.021	25.214	0.004	0.004	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	-0.335	-0.335	0.000	0.000	0.000	0.000
15	15	ILE	0	0.013	0.017	20.462	0.017	0.017	0.000	0.000	0.000	0.000
16	16	ILE	0	0.008	0.003	18.816	0.045	0.045	0.000	0.000	0.000	0.000
17	17	ALA	0	-0.005	0.005	18.184	0.019	0.019	0.000	0.000	0.000	0.000
18	18	ILE	0	-0.003	-0.005	18.333	-0.018	-0.018	0.000	0.000	0.000	0.000
19	19	LEU	0	0.026	0.014	15.142	0.031	0.031	0.000	0.000	0.000	0.000
20	20	LEU	0	-0.015	-0.017	13.789	0.073	0.073	0.000	0.000	0.000	0.000
21	21	ASP	-1	-0.919	-0.958	13.729	0.249	0.249	0.000	0.000	0.000	0.000
22	22	ALA	0	0.013	-0.013	13.696	-0.036	-0.036	0.000	0.000	0.000	0.000
23	23	HIS	0	-0.013	0.005	6.293	-0.214	-0.214	0.000	0.000	0.000	0.000
24	24	HIS	1	0.862	0.920	9.098	-0.204	-0.204	0.000	0.000	0.000	0.000
25	25	LYS	1	0.889	0.963	11.249	-0.431	-0.431	0.000	0.000	0.000	0.000
26	26	THR	0	-0.040	-0.020	8.361	-0.158	-0.158	0.000	0.000	0.000	0.000
27	27	TYR	0	0.016	0.005	1.937	-10.942	-9.930	6.817	-3.180	-4.648	-0.038
28	28	ASP	-1	-0.713	-0.809	5.753	-1.527	-1.527	0.000	0.000	0.000	0.000
29	29	PRO	0	-0.018	-0.001	5.537	-1.080	-1.080	0.000	0.000	0.000	0.000
30	30	THR	0	-0.085	-0.066	7.062	0.132	0.132	0.000	0.000	0.000	0.000
31	31	TYR	0	-0.032	-0.025	2.373	-2.254	-0.607	1.157	-0.881	-1.923	-0.010
32	32	SER	0	-0.005	0.003	6.132	0.204	0.204	0.000	0.000	0.000	0.000
33	33	ASP	-1	-0.780	-0.874	7.951	-0.716	-0.716	0.000	0.000	0.000	0.000
34	34	PHE	0	-0.029	-0.032	2.379	-1.703	-0.445	1.189	-0.470	-1.977	-0.002
35	35	CYS	0	-0.083	-0.031	7.957	0.023	0.023	0.000	0.000	0.000	0.000
36	36	GLN	0	-0.046	-0.037	11.170	0.194	0.194	0.000	0.000	0.000	0.000
37	37	PHE	0	-0.043	-0.004	5.546	0.145	0.145	0.000	0.000	0.000	0.000
38	38	ARG	1	0.785	0.863	7.060	0.778	0.778	0.000	0.000	0.000	0.000
39	39	PRO	0	0.042	0.015	10.006	-0.299	-0.299	0.000	0.000	0.000	0.000
40	40	PRO	0	-0.004	0.010	8.786	-0.148	-0.148	0.000	0.000	0.000	0.000
41	41	VAL	0	0.004	0.008	9.992	0.304	0.304	0.000	0.000	0.000	0.000
42	42	ARG	1	0.780	0.866	7.254	2.301	2.301	0.000	0.000	0.000	0.000
43	43	VAL	0	0.024	0.013	12.598	0.184	0.184	0.000	0.000	0.000	0.000
44	44	ASN	0	-0.043	-0.034	15.037	-0.081	-0.081	0.000	0.000	0.000	0.000
45	45	ASP	-1	-0.879	-0.965	13.274	-1.503	-1.503	0.000	0.000	0.000	0.000
46	46	GLY	0	0.040	0.037	15.543	0.135	0.135	0.000	0.000	0.000	0.000
47	47	GLY	0	-0.056	-0.034	12.988	-0.109	-0.109	0.000	0.000	0.000	0.000
48	48	GLY	0	0.029	0.010	11.836	-0.320	-0.320	0.000	0.000	0.000	0.000
49	49	SER	0	0.002	0.016	13.184	0.241	0.241	0.000	0.000	0.000	0.000
50	50	VAL	0	0.055	0.031	12.709	-0.011	-0.011	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	-0.005	15.090	0.048	0.048	0.000	0.000	0.000	0.000
53	53	GLU	-1	-0.875	-0.950	10.163	-1.818	-1.818	0.000	0.000	0.000	0.000
54	54	LEU	0	-0.003	-0.018	10.544	-0.140	-0.140	0.000	0.000	0.000	0.000
55	55	SER	0	-0.055	-0.001	12.075	0.092	0.092	0.000	0.000	0.000	0.000
56	56	GLN	0	-0.010	-0.015	12.731	-0.047	-0.047	0.000	0.000	0.000	0.000
57	57	LEU	0	-0.039	-0.008	7.016	0.011	0.011	0.000	0.000	0.000	0.000
58	58	SER	0	0.010	0.001	7.987	-0.202	-0.202	0.000	0.000	0.000	0.000
59	59	MET	0	-0.014	0.009	6.087	0.355	0.355	0.000	0.000	0.000	0.000
60	60	LEU	0	-0.018	0.004	2.300	-1.810	-1.861	1.787	-0.319	-1.416	-0.002
61	61	PRO	0	-0.007	-0.008	3.676	-1.298	-0.857	0.009	-0.190	-0.260	-0.001
62	62	HIS	0	0.057	0.024	6.064	0.455	0.455	0.000	0.000	0.000	0.000
63	63	LEU	0	-0.003	-0.010	2.291	-3.022	-0.325	2.205	-0.784	-4.118	-0.002
64	64	ALA	0	-0.005	0.005	2.498	-0.738	0.953	1.668	-1.142	-2.216	-0.004
65	65	ASP	-1	-0.770	-0.864	3.115	2.477	1.742	0.129	1.008	-0.402	0.000
66	66	LEU	0	-0.015	0.013	2.284	-3.812	-0.308	2.688	-1.148	-5.043	0.008
67	67	VAL	0	-0.007	-0.005	2.449	-4.652	-1.813	3.536	-1.439	-4.936	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	-0.077	-0.046	4.305	-0.071	0.182	-0.001	-0.012	-0.240	0.000
70	70	SER	0	-0.017	-0.019	1.890	-9.254	-10.696	8.363	-3.105	-3.816	-0.027
71	71	ILE	0	0.002	0.007	3.905	1.026	1.438	0.000	-0.144	-0.268	0.000
72	72	GLN	0	-0.041	-0.017	7.182	-0.164	-0.164	0.000	0.000	0.000	0.000
73	73	LYS	1	0.902	0.971	5.658	-0.269	-0.269	0.000	0.000	0.000	0.000
74	74	VAL	0	0.013	0.012	5.616	-0.132	-0.132	0.000	0.000	0.000	0.000
75	75	ILE	0	0.031	0.012	8.199	-0.390	-0.390	0.000	0.000	0.000	0.000
76	76	GLY	0	-0.044	-0.023	10.986	-0.212	-0.212	0.000	0.000	0.000	0.000
77	77	PHE	0	-0.004	-0.004	9.793	-0.150	-0.150	0.000	0.000	0.000	0.000
78	78	ALA	0	0.063	0.016	11.662	-0.171	-0.171	0.000	0.000	0.000	0.000
79	79	LYS	1	0.896	0.951	13.760	-1.062	-1.062	0.000	0.000	0.000	0.000
80	80	MET	0	-0.071	-0.028	14.043	-0.172	-0.172	0.000	0.000	0.000	0.000
81	81	ILE	0	-0.004	0.027	13.817	-0.080	-0.080	0.000	0.000	0.000	0.000
82	82	PRO	0	-0.036	-0.032	17.482	-0.041	-0.041	0.000	0.000	0.000	0.000
83	83	GLY	0	0.066	0.023	21.259	0.010	0.010	0.000	0.000	0.000	0.000
84	84	PHE	0	0.010	0.022	16.747	-0.001	-0.001	0.000	0.000	0.000	0.000
85	85	ARG	1	0.900	0.925	20.083	-0.611	-0.611	0.000	0.000	0.000	0.000
86	86	ASP	-1	-0.913	-0.939	22.323	0.517	0.517	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	0.090	0.045	24.356	0.017	0.017	0.000	0.000	0.000	0.000
89	89	SER	0	0.012	-0.015	22.378	0.038	0.038	0.000	0.000	0.000	0.000
90	90	GLU	-1	-0.951	-0.979	21.752	0.851	0.851	0.000	0.000	0.000	0.000
91	91	ASP	-1	-0.695	-0.852	21.332	0.930	0.930	0.000	0.000	0.000	0.000
92	92	GLN	0	-0.125	-0.058	18.755	0.154	0.154	0.000	0.000	0.000	0.000
93	93	ILE	0	-0.003	-0.007	16.212	0.172	0.172	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	-0.030	-0.003	12.331	0.208	0.208	0.000	0.000	0.000	0.000
97	97	LYS	1	0.900	0.958	12.058	-1.469	-1.469	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	0.121	0.121	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	0.020	0.002	2.615	-1.197	0.232	0.346	-0.291	-1.485	-0.001
102	102	GLU	-1	-0.737	-0.844	4.721	1.537	1.706	-0.001	-0.005	-0.163	0.000
103	103	VAL	0	0.006	-0.010	6.891	-0.046	-0.046	0.000	0.000	0.000	0.000
104	104	ILE	0	-0.025	-0.006	2.167	-1.366	0.288	3.070	-0.879	-3.844	0.003
105	105	MET	0	0.004	0.010	2.312	-1.353	1.292	1.511	-0.862	-3.294	-0.001
106	106	LEU	0	-0.007	0.004	3.813	-0.425	-0.233	0.002	0.043	-0.236	0.000
107	107	ARG	1	0.863	0.906	2.088	-18.585	-15.890	4.956	-2.617	-5.033	0.033
108	108	SER	0	-0.054	-0.009	2.191	-10.464	-6.566	8.926	-5.525	-7.299	0.017
109	109	ASN	0	-0.028	-0.036	2.883	1.108	-0.581	0.093	2.582	-0.986	0.002
110	110	GLU	-1	-0.867	-0.903	3.716	-1.461	-1.180	0.000	-0.055	-0.226	0.000
111	111	SER	0	0.003	-0.007	1.751	-12.114	-16.613	14.004	-4.949	-4.556	0.032
112	112	PHE	0	-0.022	-0.003	4.120	-1.799	-1.409	0.002	-0.050	-0.342	0.000
113	113	THR	0	0.000	0.003	6.729	-0.208	-0.208	0.000	0.000	0.000	0.000
114	114	MET	0	-0.054	-0.054	10.139	-0.123	-0.123	0.000	0.000	0.000	0.000
115	115	ASP	-1	-0.921	-0.944	12.705	-0.453	-0.453	0.000	0.000	0.000	0.000
116	116	ASP	-1	-0.813	-0.891	10.602	-1.055	-1.055	0.000	0.000	0.000	0.000
117	117	MET	0	-0.084	-0.021	9.758	-0.107	-0.107	0.000	0.000	0.000	0.000
118	118	SER	0	-0.035	-0.016	6.274	-0.390	-0.390	0.000	0.000	0.000	0.000
119	119	TRP	0	0.015	0.002	2.600	-11.010	-4.346	4.725	-2.272	-9.116	-0.017
120	120	THR	0	-0.022	-0.010	4.792	-1.081	-0.913	-0.001	-0.008	-0.159	0.000
121	121	CYS	0	-0.021	0.010	2.766	-0.541	-0.863	3.122	-0.784	-2.016	0.000
122	122	GLY	0	0.056	0.028	5.514	-0.093	-0.093	0.000	0.000	0.000	0.000
123	123	ASN	0	-0.092	-0.057	9.309	-0.025	-0.025	0.000	0.000	0.000	0.000
124	124	GLN	0	-0.030	-0.002	11.938	0.036	0.036	0.000	0.000	0.000	0.000
125	125	ASP	-1	-0.847	-0.927	11.152	-1.585	-1.585	0.000	0.000	0.000	0.000
126	126	TYR	0	0.024	-0.001	6.557	-0.312	-0.312	0.000	0.000	0.000	0.000
127	127	LYS	1	0.824	0.926	6.162	1.140	1.140	0.000	0.000	0.000	0.000
128	128	TYR	0	0.023	0.013	2.784	-2.615	-0.061	0.509	-0.600	-2.463	-0.003
129	129	ARG	1	0.965	0.972	4.731	1.529	1.725	-0.001	-0.007	-0.188	0.000
130	130	VAL	0	0.066	0.013	5.055	-0.871	-0.734	-0.001	-0.001	-0.135	0.000
131	131	SER	0	0.038	0.011	7.112	-0.203	-0.203	0.000	0.000	0.000	0.000
132	132	ASP	-1	-0.834	-0.900	4.773	-3.117	-3.018	-0.001	-0.005	-0.093	0.000
133	133	VAL	0	-0.006	-0.007	2.287	-2.225	-1.368	3.249	-0.597	-3.509	-0.002
134	134	THR	0	0.026	0.008	4.814	-0.748	-0.550	-0.001	-0.011	-0.186	0.000
135	135	LYS	1	0.939	0.984	7.641	2.279	2.279	0.000	0.000	0.000	0.000
136	136	ALA	0	-0.072	-0.028	3.199	-0.362	0.083	0.048	-0.134	-0.359	0.000
137	137	GLY	0	0.021	0.000	5.058	0.064	0.159	-0.001	-0.004	-0.091	0.000
138	138	PHE	0	-0.040	-0.005	2.447	-5.905	-1.653	3.083	-1.822	-5.513	-0.015
139	139	SER	0	0.083	0.023	6.116	-0.021	-0.021	0.000	0.000	0.000	0.000
140	140	LEU	0	0.026	-0.022	7.123	-0.224	-0.224	0.000	0.000	0.000	0.000
141	141	GLU	-1	-0.927	-0.951	9.276	-0.265	-0.265	0.000	0.000	0.000	0.000
142	142	LEU	0	-0.009	0.012	2.523	-0.566	0.035	0.521	-0.142	-0.980	0.000
143	143	ILE	0	-0.027	-0.022	3.988	-0.296	0.015	0.001	-0.023	-0.288	0.000
144	144	GLU	-1	-0.900	-0.950	5.631	-0.839	-0.839	0.000	0.000	0.000	0.000
145	145	PRO	0	-0.016	-0.013	8.108	0.151	0.151	0.000	0.000	0.000	0.000
146	146	LEU	0	0.016	0.017	2.332	-1.488	-0.213	2.143	-0.492	-2.926	-0.001
147	147	ILE	0	0.027	0.010	6.361	0.380	0.380	0.000	0.000	0.000	0.000
148	148	LYS	1	0.943	0.975	8.139	0.381	0.381	0.000	0.000	0.000	0.000
149	149	PHE	0	-0.013	-0.012	6.396	0.125	0.125	0.000	0.000	0.000	0.000
150	150	GLN	0	-0.015	0.005	4.138	0.437	0.673	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	-0.054	-0.032	11.771	0.045	0.045	0.000	0.000	0.000	0.000
153	153	LEU	0	-0.003	-0.006	8.639	-0.019	-0.019	0.000	0.000	0.000	0.000
154	154	LYS	1	0.916	0.970	8.169	-0.551	-0.551	0.000	0.000	0.000	0.000
155	155	LYS	1	0.915	0.950	12.718	-0.048	-0.048	0.000	0.000	0.000	0.000
156	156	LEU	0	-0.079	-0.030	14.865	-0.047	-0.047	0.000	0.000	0.000	0.000
157	157	ASN	0	-0.081	-0.026	14.925	-0.029	-0.029	0.000	0.000	0.000	0.000
158	158	LEU	0	-0.002	-0.002	12.711	-0.045	-0.045	0.000	0.000	0.000	0.000
159	159	HIS	1	0.857	0.916	13.922	-0.299	-0.299	0.000	0.000	0.000	0.000
160	160	GLU	-1	-0.754	-0.881	10.778	0.183	0.183	0.000	0.000	0.000	0.000
161	161	GLU	-1	-0.844	-0.941	13.299	0.415	0.415	0.000	0.000	0.000	0.000
162	162	GLU	-1	-0.807	-0.912	16.030	0.461	0.461	0.000	0.000	0.000	0.000
163	163	HIS	0	-0.028	-0.005	7.811	0.093	0.093	0.000	0.000	0.000	0.000
164	164	VAL	0	0.029	0.002	11.042	0.243	0.243	0.000	0.000	0.000	0.000
165	165	LEU	0	-0.028	-0.017	12.800	0.093	0.093	0.000	0.000	0.000	0.000
166	166	LEU	0	-0.005	0.006	12.461	0.014	0.014	0.000	0.000	0.000	0.000
167	167	MET	0	0.024	0.037	8.274	0.399	0.399	0.000	0.000	0.000	0.000
168	168	ALA	0	0.010	0.007	11.763	0.086	0.086	0.000	0.000	0.000	0.000
169	169	ILE	0	-0.018	-0.016	14.613	-0.025	-0.025	0.000	0.000	0.000	0.000
170	170	CYS	0	-0.032	-0.002	11.975	0.065	0.065	0.000	0.000	0.000	0.000
171	171	ILE	0	-0.008	0.001	10.652	0.017	0.017	0.000	0.000	0.000	0.000
172	172	VAL	0	-0.030	-0.015	14.532	-0.041	-0.041	0.000	0.000	0.000	0.000
173	173	SER	0	-0.028	-0.015	16.945	-0.099	-0.099	0.000	0.000	0.000	0.000
174	174	PRO	0	0.054	0.023	19.265	0.054	0.054	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	0.778	0.865	12.663	-1.607	-1.607	0.000	0.000	0.000	0.000
177	177	PRO	0	-0.003	-0.019	17.570	-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	0.003	0.003	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	-0.885	-0.941	27.065	0.512	0.512	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	0.040	0.021	26.599	0.006	0.006	0.000	0.000	0.000	0.000
184	184	LEU	0	0.019	0.017	26.188	-0.010	-0.010	0.000	0.000	0.000	0.000
185	185	ILE	0	-0.019	-0.014	21.320	0.016	0.016	0.000	0.000	0.000	0.000
186	186	GLU	-1	-0.918	-0.962	23.349	0.583	0.583	0.000	0.000	0.000	0.000
187	187	ALA	0	0.031	0.035	25.503	-0.018	-0.018	0.000	0.000	0.000	0.000
188	188	ILE	0	-0.073	-0.031	21.166	-0.019	-0.019	0.000	0.000	0.000	0.000
189	189	GLN	0	0.004	-0.001	19.399	-0.061	-0.061	0.000	0.000	0.000	0.000
190	190	ASP	-1	-0.828	-0.907	22.153	0.534	0.534	0.000	0.000	0.000	0.000
191	191	ARG	1	0.816	0.919	23.681	-0.569	-0.569	0.000	0.000	0.000	0.000
192	192	LEU	0	0.005	0.006	18.141	-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	-0.044	-0.044	0.000	0.000	0.000	0.000
195	195	THR	0	-0.030	-0.013	22.135	-0.055	-0.055	0.000	0.000	0.000	0.000
196	196	LEU	0	0.008	0.014	18.252	-0.047	-0.047	0.000	0.000	0.000	0.000
197	197	GLN	0	-0.024	-0.020	21.632	-0.030	-0.030	0.000	0.000	0.000	0.000
198	198	THR	0	-0.069	-0.053	24.721	-0.047	-0.047	0.000	0.000	0.000	0.000
199	199	TYR	0	0.029	0.021	19.821	-0.043	-0.043	0.000	0.000	0.000	0.000
200	200	ILE	0	0.008	0.000	20.613	-0.042	-0.042	0.000	0.000	0.000	0.000
201	201	ARG	1	0.926	0.959	23.669	-0.317	-0.317	0.000	0.000	0.000	0.000
202	202	CYS	0	-0.127	-0.055	26.795	-0.029	-0.029	0.000	0.000	0.000	0.000
203	203	ARG	1	0.955	0.986	23.342	-0.237	-0.237	0.000	0.000	0.000	0.000
204	204	HIS	1	0.822	0.918	18.898	-0.300	-0.300	0.000	0.000	0.000	0.000
205	205	PRO	0	0.012	0.021	22.976	-0.003	-0.003	0.000	0.000	0.000	0.000
206	206	PRO	0	-0.027	-0.014	24.935	0.013	0.013	0.000	0.000	0.000	0.000
207	207	PRO	0	0.050	0.014	25.396	-0.009	-0.009	0.000	0.000	0.000	0.000
208	208	GLY	0	0.027	-0.001	22.502	0.010	0.010	0.000	0.000	0.000	0.000
209	209	SER	0	0.025	0.020	22.491	0.041	0.041	0.000	0.000	0.000	0.000
210	210	HIS	1	0.934	0.963	24.744	-0.148	-0.148	0.000	0.000	0.000	0.000
211	211	LEU	0	-0.015	-0.027	24.889	-0.004	-0.004	0.000	0.000	0.000	0.000
212	212	LEU	0	0.007	0.025	18.717	0.013	0.013	0.000	0.000	0.000	0.000
213	213	TYR	0	0.091	0.032	20.303	0.018	0.018	0.000	0.000	0.000	0.000
214	214	ALA	0	0.040	0.012	20.637	0.045	0.045	0.000	0.000	0.000	0.000
215	215	LYS	1	0.904	0.962	18.374	-0.238	-0.238	0.000	0.000	0.000	0.000
216	216	MET	0	0.036	0.024	15.613	-0.005	-0.005	0.000	0.000	0.000	0.000
217	217	ILE	0	0.046	0.025	16.015	0.091	0.091	0.000	0.000	0.000	0.000
218	218	GLN	0	-0.050	-0.022	16.662	0.044	0.044	0.000	0.000	0.000	0.000
219	219	LYS	1	0.859	0.926	11.930	-0.497	-0.497	0.000	0.000	0.000	0.000
220	220	LEU	0	0.018	0.014	12.031	0.102	0.102	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	-0.829	-0.923	11.224	0.498	0.498	0.000	0.000	0.000	0.000
223	223	LEU	0	-0.038	-0.027	7.228	-0.030	-0.030	0.000	0.000	0.000	0.000
224	224	ARG	1	0.863	0.947	9.547	-0.988	-0.988	0.000	0.000	0.000	0.000
225	225	SER	0	0.033	0.019	11.901	0.049	0.049	0.000	0.000	0.000	0.000
226	226	LEU	0	-0.016	-0.009	5.893	-0.057	-0.057	0.000	0.000	0.000	0.000
227	227	ASN	0	-0.005	-0.023	7.641	0.347	0.347	0.000	0.000	0.000	0.000
228	228	GLU	-1	-0.959	-0.957	8.805	0.975	0.975	0.000	0.000	0.000	0.000
229	229	GLU	-1	-0.877	-0.939	7.852	0.133	0.133	0.000	0.000	0.000	0.000
230	230	PHE	0	-0.005	-0.019	2.253	-3.844	-2.762	3.382	-1.068	-3.396	0.009
231	231	SER	0	-0.016	-0.025	6.309	0.565	0.565	0.000	0.000	0.000	0.000
232	232	LYS	1	0.878	0.937	9.400	-0.528	-0.528	0.000	0.000	0.000	0.000
233	233	GLN	0	0.011	-0.003	6.294	-0.500	-0.500	0.000	0.000	0.000	0.000
234	234	TYR	0	0.047	0.032	4.301	-0.642	-0.227	0.000	-0.036	-0.379	0.000
235	235	ARG	1	0.958	0.987	7.368	-1.583	-1.583	0.000	0.000	0.000	0.000
236	236	CYS	0	-0.003	0.006	10.687	-0.216	-0.216	0.000	0.000	0.000	0.000
237	237	LEU	0	0.010	0.010	4.881	-0.087	-0.087	0.000	0.000	0.000	0.000
238	238	SER	0	-0.072	-0.046	9.271	-0.174	-0.174	0.000	0.000	0.000	0.000
239	239	PHE	0	-0.018	-0.014	10.371	-0.091	-0.091	0.000	0.000	0.000	0.000
240	240	GLN	0	-0.037	-0.004	10.888	-0.145	-0.145	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	-0.101	-0.101	0.000	0.000	0.000	0.000
243	243	CYS	0	-0.055	-0.019	7.980	-0.131	-0.131	0.000	0.000	0.000	0.000
244	244	SER	0	0.025	0.000	8.121	-0.037	-0.037	0.000	0.000	0.000	0.000
245	245	MET	0	0.008	0.019	9.335	0.130	0.130	0.000	0.000	0.000	0.000
246	246	LYS	1	0.957	0.991	6.666	0.867	0.867	0.000	0.000	0.000	0.000
247	247	LEU	0	-0.002	0.014	3.538	-0.889	-0.521	0.014	-0.077	-0.305	0.000
248	248	THR	0	0.036	-0.002	5.941	-0.164	-0.164	0.000	0.000	0.000	0.000
249	249	PRO	0	0.038	0.001	8.392	0.565	0.565	0.000	0.000	0.000	0.000
250	250	LEU	0	-0.015	0.008	9.482	0.059	0.059	0.000	0.000	0.000	0.000
251	251	VAL	0	0.007	-0.003	3.838	-0.106	0.316	0.009	-0.068	-0.362	0.000
252	252	LEU	0	-0.036	-0.024	6.552	0.454	0.454	0.000	0.000	0.000	0.000
253	253	GLU	-1	-0.943	-0.958	8.819	1.437	1.437	0.000	0.000	0.000	0.000
254	254	VAL	0	-0.070	-0.044	8.198	-0.239	-0.239	0.000	0.000	0.000	0.000
255	255	PHE	0	0.007	-0.004	3.357	-0.528	0.318	0.043	-0.235	-0.653	0.002
256	256	GLY	0	-0.023	0.005	8.154	-0.365	-0.365	0.000	0.000	0.000	0.000
257	257	NME	0	-0.020	0.003	10.861	-0.186	-0.186	0.000	0.000	0.000	0.000
259	259	WAT	0	-0.025	-0.028	4.725	0.509	0.534	0.000	-0.001	-0.024	0.000
260	260	WAT	0	0.035	0.023	24.897	0.004	0.004	0.000	0.000	0.000	0.000
261	261	WAT	0	0.031	0.026	26.332	0.000	0.000	0.000	0.000	0.000	0.000
262	262	WAT	0	-0.006	-0.003	9.209	0.224	0.224	0.000	0.000	0.000	0.000
263	263	WAT	0	0.020	0.005	28.721	0.005	0.005	0.000	0.000	0.000	0.000
264	264	WAT	0	-0.029	-0.037	8.158	-0.217	-0.217	0.000	0.000	0.000	0.000
265	265	WAT	0	-0.022	-0.029	6.704	-0.221	-0.221	0.000	0.000	0.000	0.000
266	266	WAT	0	0.031	0.022	10.949	0.132	0.132	0.000	0.000	0.000	0.000
267	267	WAT	0	-0.004	-0.008	12.648	0.050	0.050	0.000	0.000	0.000	0.000
268	268	WAT	0	-0.017	-0.019	9.862	0.104	0.104	0.000	0.000	0.000	0.000
269	269	WAT	0	0.015	0.005	7.380	0.007	0.007	0.000	0.000	0.000	0.000
270	270	WAT	0	-0.043	-0.033	3.295	-1.041	-0.318	0.049	-0.372	-0.401	-0.002
271	271	WAT	0	0.041	0.019	12.814	0.018	0.018	0.000	0.000	0.000	0.000
272	272	WAT	0	-0.018	-0.004	16.980	-0.003	-0.003	0.000	0.000	0.000	0.000
273	273	WAT	0	-0.043	-0.046	28.864	0.010	0.010	0.000	0.000	0.000	0.000
274	274	WAT	0	-0.026	-0.025	28.756	-0.001	-0.001	0.000	0.000	0.000	0.000
275	275	WAT	0	0.020	0.009	7.144	0.226	0.226	0.000	0.000	0.000	0.000
276	276	WAT	0	-0.050	-0.050	10.396	-0.010	-0.010	0.000	0.000	0.000	0.000
277	277	WAT	0	0.036	0.018	11.957	0.042	0.042	0.000	0.000	0.000	0.000
278	278	WAT	0	-0.036	-0.022	14.884	-0.055	-0.055	0.000	0.000	0.000	0.000
279	279	WAT	0	0.006	-0.005	9.260	0.120	0.120	0.000	0.000	0.000	0.000
280	280	WAT	0	-0.012	-0.023	28.257	-0.005	-0.005	0.000	0.000	0.000	0.000
281	281	WAT	0	-0.030	-0.022	29.071	-0.006	-0.006	0.000	0.000	0.000	0.000
282	282	WAT	0	0.037	0.024	10.295	-0.074	-0.074	0.000	0.000	0.000	0.000
283	944	WAT	0	-0.045	-0.038	7.166	-0.069	-0.069	0.000	0.000	0.000	0.000
284	965	WAT	0	-0.015	-0.019	5.886	-0.120	-0.120	0.000	0.000	0.000	0.000

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