FMO DATABASE

FMODB ID: 4N79N

Calculation Name: 3A2J-A-Other267

Preferred Name: Vitamin D receptor

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: TEJ

PDB ID: 3A2J

Chain ID: A

ChEMBL ID: CHEMBL1977

UniProt ID: P11473

Base Structure: Fitting by using GROMACS 2018

Registration Date: 2021-07-02

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3723343.833325
FMO2-HF: Nuclear repulsion	3617754.178403
FMO2-HF: Total energy	-105589.654922
FMO2-MP2: Total energy	-105893.47148

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.
-150.755	-96.085	135.105	-47.212	-142.569	0.032

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.
-150.755	-96.085	135.105	-47.212	-142.569	-0.032

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 : -0.031 / q_NPA : -0.006

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	-0.760	-0.719	35.801	-0.202	-0.202	0.000	0.000	0.000	0.000
2	2	ASP	-1	-0.694	-0.895	35.813	0.394	0.394	0.000	0.000	0.000	0.000
3	3	SER	0	0.425	0.545	30.621	0.011	0.011	0.000	0.000	0.000	0.000
4	4	LEU	0	0.099	0.099	32.622	-0.007	-0.007	0.000	0.000	0.000	0.000
5	5	ARG	1	0.884	0.927	29.051	-0.209	-0.209	0.000	0.000	0.000	0.000
6	6	PRO	0	0.006	0.023	29.804	-0.018	-0.018	0.000	0.000	0.000	0.000
7	7	LYS	1	0.990	0.974	28.669	-0.154	-0.154	0.000	0.000	0.000	0.000
8	8	LEU	0	0.012	0.007	22.460	0.001	0.001	0.000	0.000	0.000	0.000
9	9	SER	0	0.029	0.028	26.161	-0.021	-0.021	0.000	0.000	0.000	0.000
10	10	GLU	-1	-0.850	-0.934	25.413	0.195	0.195	0.000	0.000	0.000	0.000
11	11	GLU	-1	-0.876	-0.933	23.444	0.372	0.372	0.000	0.000	0.000	0.000
12	12	GLN	0	0.045	0.017	22.144	0.025	0.025	0.000	0.000	0.000	0.000
13	13	GLN	0	-0.072	-0.055	20.755	0.034	0.034	0.000	0.000	0.000	0.000
14	14	ARG	1	0.976	0.991	20.117	-0.272	-0.272	0.000	0.000	0.000	0.000
15	15	ILE	0	0.019	0.017	17.460	0.028	0.028	0.000	0.000	0.000	0.000
16	16	ILE	0	0.000	-0.003	16.203	0.088	0.088	0.000	0.000	0.000	0.000
17	17	ALA	0	-0.016	-0.006	15.126	0.049	0.049	0.000	0.000	0.000	0.000
18	18	ILE	0	-0.002	-0.004	14.821	-0.038	-0.038	0.000	0.000	0.000	0.000
19	19	LEU	0	0.020	0.013	12.144	0.057	0.057	0.000	0.000	0.000	0.000
20	20	LEU	0	0.006	-0.003	10.400	0.251	0.251	0.000	0.000	0.000	0.000
21	21	ASP	-1	-0.863	-0.901	10.031	0.058	0.058	0.000	0.000	0.000	0.000
22	22	ALA	0	0.034	0.005	9.962	-0.136	-0.136	0.000	0.000	0.000	0.000
23	23	HIS	0	-0.015	-0.002	4.903	1.444	1.444	0.000	0.000	0.000	0.000
24	24	HIS	1	0.841	0.892	5.377	-0.056	-0.056	0.000	0.000	0.000	0.000
25	25	LYS	1	0.850	0.917	7.401	-0.535	-0.535	0.000	0.000	0.000	0.000
26	26	THR	0	-0.052	-0.023	4.513	0.247	0.388	-0.001	-0.031	-0.110	0.000
27	27	TYR	0	0.108	0.026	2.045	-12.052	-8.886	14.792	-5.589	-12.368	-0.045
28	28	ASP	-1	-0.751	-0.797	3.139	-1.890	-2.187	0.055	0.694	-0.452	-0.001
29	29	PRO	0	-0.031	-0.008	4.214	-2.111	-1.736	0.000	-0.044	-0.332	0.000
30	30	THR	0	-0.051	-0.053	5.728	0.709	0.709	0.000	0.000	0.000	0.000
31	31	TYR	0	0.002	-0.016	2.468	-2.797	-0.345	2.143	-1.290	-3.305	-0.014
32	32	SER	0	-0.013	-0.015	5.459	0.493	0.493	0.000	0.000	0.000	0.000
33	33	ASP	-1	-0.731	-0.837	5.474	-3.606	-3.606	0.000	0.000	0.000	0.000
34	34	PHE	0	0.012	-0.023	2.368	-3.093	-1.105	2.207	-0.929	-3.267	-0.005
35	35	CYS	0	-0.062	-0.014	8.024	0.345	0.345	0.000	0.000	0.000	0.000
36	36	GLN	0	-0.033	-0.014	9.886	0.424	0.424	0.000	0.000	0.000	0.000
37	37	PHE	0	-0.056	-0.007	5.123	-0.041	-0.041	0.000	0.000	0.000	0.000
38	38	ARG	1	0.804	0.887	6.307	2.458	2.458	0.000	0.000	0.000	0.000
39	39	PRO	0	0.028	0.002	10.407	-0.246	-0.246	0.000	0.000	0.000	0.000
40	40	PRO	0	-0.009	-0.001	8.444	0.183	0.183	0.000	0.000	0.000	0.000
41	41	VAL	0	0.033	0.018	9.967	0.159	0.159	0.000	0.000	0.000	0.000
42	42	ARG	1	0.802	0.895	7.372	1.263	1.263	0.000	0.000	0.000	0.000
43	43	VAL	0	-0.007	0.008	11.447	-0.126	-0.126	0.000	0.000	0.000	0.000
44	44	ASN	0	-0.022	-0.028	13.687	0.104	0.104	0.000	0.000	0.000	0.000
45	45	ASP	-1	-0.840	-0.914	11.778	1.308	1.308	0.000	0.000	0.000	0.000
46	46	GLY	0	0.025	0.031	14.693	-0.049	-0.049	0.000	0.000	0.000	0.000
47	47	GLY	0	-0.019	-0.019	12.504	0.074	0.074	0.000	0.000	0.000	0.000
48	48	GLY	0	0.050	0.031	10.539	0.405	0.405	0.000	0.000	0.000	0.000
49	49	SER	0	0.014	0.016	11.147	-0.294	-0.294	0.000	0.000	0.000	0.000
50	50	VAL	0	0.055	0.034	10.761	-0.042	-0.042	0.000	0.000	0.000	0.000
51	51	THR	0	0.006	-0.006	11.429	0.073	0.073	0.000	0.000	0.000	0.000
52	52	LEU	0	-0.007	0.003	12.766	-0.096	-0.096	0.000	0.000	0.000	0.000
53	53	GLU	-1	-0.875	-0.959	7.641	2.601	2.601	0.000	0.000	0.000	0.000
54	54	LEU	0	0.010	-0.010	8.083	-0.019	-0.019	0.000	0.000	0.000	0.000
55	55	SER	0	-0.039	0.006	9.876	-0.313	-0.313	0.000	0.000	0.000	0.000
56	56	GLN	0	-0.025	-0.017	11.368	-0.153	-0.153	0.000	0.000	0.000	0.000
57	57	LEU	0	-0.041	-0.013	5.896	-0.341	-0.341	0.000	0.000	0.000	0.000
58	58	SER	0	0.022	-0.011	7.017	-0.282	-0.282	0.000	0.000	0.000	0.000
59	59	MET	0	-0.027	-0.003	5.578	-0.749	-0.749	0.000	0.000	0.000	0.000
60	60	LEU	0	-0.020	-0.001	2.372	-2.103	-1.332	2.834	-0.651	-2.953	0.001
61	61	PRO	0	-0.003	-0.008	4.066	-1.229	-1.021	0.000	-0.010	-0.197	0.000
62	62	HIS	0	-0.003	0.009	6.213	-0.743	-0.743	0.000	0.000	0.000	0.000
63	63	LEU	0	0.012	0.001	2.387	-4.090	-1.431	3.494	-1.194	-4.959	0.005
64	64	ALA	0	0.000	0.006	2.185	-5.070	-3.139	5.219	-2.861	-4.289	0.004
65	65	ASP	-1	-0.770	-0.864	3.200	-2.512	-3.657	0.027	2.060	-0.942	-0.003
66	66	LEU	0	0.005	0.018	2.247	-4.843	-1.336	3.672	-1.255	-5.924	0.006
67	67	VAL	0	-0.013	0.000	2.168	-5.218	-3.232	5.700	-1.548	-6.138	0.001
68	68	SER	0	0.042	0.032	3.894	1.898	2.347	0.001	-0.122	-0.329	0.000
69	69	TYR	0	-0.100	-0.082	2.186	-0.018	-0.082	3.200	-0.785	-2.352	0.000
70	70	SER	0	0.000	-0.016	1.842	-13.863	-13.219	9.300	-4.572	-5.372	-0.031
71	71	ILE	0	0.002	0.013	3.837	4.152	4.769	0.001	-0.177	-0.442	0.000
72	72	GLN	0	-0.008	0.006	6.761	0.740	0.740	0.000	0.000	0.000	0.000
73	73	LYS	1	0.806	0.924	2.115	1.678	2.168	1.692	-0.583	-1.599	-0.001
74	74	VAL	0	0.009	0.000	4.126	-0.290	0.063	0.000	-0.069	-0.284	0.000
75	75	ILE	0	0.024	0.006	6.390	-0.838	-0.838	0.000	0.000	0.000	0.000
76	76	GLY	0	-0.012	-0.007	8.241	-0.254	-0.254	0.000	0.000	0.000	0.000
77	77	PHE	0	-0.039	-0.027	6.912	-0.240	-0.240	0.000	0.000	0.000	0.000
78	78	ALA	0	0.035	0.009	8.833	-0.402	-0.402	0.000	0.000	0.000	0.000
79	79	LYS	1	0.913	0.957	11.625	-0.806	-0.806	0.000	0.000	0.000	0.000
80	80	MET	0	-0.072	-0.024	9.484	-0.304	-0.304	0.000	0.000	0.000	0.000
81	81	ILE	0	-0.019	0.017	12.222	-0.098	-0.098	0.000	0.000	0.000	0.000
82	82	PRO	0	-0.049	-0.037	15.043	-0.104	-0.104	0.000	0.000	0.000	0.000
83	83	GLY	0	0.061	0.028	18.746	0.036	0.036	0.000	0.000	0.000	0.000
84	84	PHE	0	0.036	0.020	15.089	-0.008	-0.008	0.000	0.000	0.000	0.000
85	85	ARG	1	0.895	0.933	15.311	-0.495	-0.495	0.000	0.000	0.000	0.000
86	86	ASP	-1	-0.923	-0.950	19.655	0.363	0.363	0.000	0.000	0.000	0.000
87	87	LEU	0	-0.028	0.014	19.123	-0.028	-0.028	0.000	0.000	0.000	0.000
88	88	THR	0	0.026	-0.018	22.725	-0.032	-0.032	0.000	0.000	0.000	0.000
89	89	SER	0	-0.013	-0.031	21.525	0.034	0.034	0.000	0.000	0.000	0.000
90	90	GLU	-1	-0.909	-0.940	20.942	0.257	0.257	0.000	0.000	0.000	0.000
91	91	ASP	-1	-0.702	-0.821	19.811	0.464	0.464	0.000	0.000	0.000	0.000
92	92	GLN	0	-0.103	-0.067	17.269	0.108	0.108	0.000	0.000	0.000	0.000
93	93	ILE	0	-0.022	-0.006	15.256	0.019	0.019	0.000	0.000	0.000	0.000
94	94	VAL	0	0.037	0.017	15.087	0.070	0.070	0.000	0.000	0.000	0.000
95	95	LEU	0	0.021	0.035	15.556	0.035	0.035	0.000	0.000	0.000	0.000
96	96	LEU	0	-0.051	0.008	10.617	0.192	0.192	0.000	0.000	0.000	0.000
97	97	LYS	1	0.889	0.943	11.080	-0.057	-0.057	0.000	0.000	0.000	0.000
98	98	SER	0	-0.029	-0.026	10.625	-0.003	-0.003	0.000	0.000	0.000	0.000
99	99	SER	0	-0.005	-0.036	10.502	0.119	0.119	0.000	0.000	0.000	0.000
100	100	ALA	0	0.019	0.010	8.280	0.326	0.326	0.000	0.000	0.000	0.000
101	101	ILE	0	0.028	0.016	2.421	-0.862	0.514	1.123	-0.354	-2.144	-0.002
102	102	GLU	-1	-0.702	-0.820	4.426	1.263	1.491	0.000	-0.014	-0.214	0.000
103	103	VAL	0	0.014	0.001	6.271	0.439	0.439	0.000	0.000	0.000	0.000
104	104	ILE	0	0.003	0.013	2.225	-2.030	0.688	4.345	-1.555	-5.508	0.012
105	105	MET	0	-0.039	0.007	2.118	-1.950	-0.095	3.958	-1.139	-4.675	0.000
106	106	LEU	0	-0.012	-0.005	3.676	-0.220	-0.068	0.005	0.106	-0.263	0.000
107	107	ARG	1	0.805	0.874	1.976	-25.598	-24.854	8.244	-3.208	-5.780	0.032
108	108	SER	0	-0.002	-0.011	2.247	-8.553	-3.898	5.862	-3.544	-6.973	0.007
109	109	ASN	0	-0.049	-0.043	3.401	-1.926	-1.885	0.049	0.727	-0.817	0.002
110	110	GLU	-1	-0.854	-0.917	4.022	-1.205	-0.925	-0.001	-0.025	-0.255	0.000
111	111	SER	0	0.031	0.007	1.805	-11.620	-13.989	10.973	-4.248	-4.356	0.026
112	112	PHE	0	-0.030	-0.005	4.511	-2.038	-1.688	0.000	-0.033	-0.318	0.000
113	113	THR	0	-0.012	-0.020	6.772	-0.066	-0.066	0.000	0.000	0.000	0.000
114	114	MET	0	-0.061	-0.042	10.352	-0.071	-0.071	0.000	0.000	0.000	0.000
115	115	ASP	-1	-0.883	-0.910	12.574	-0.057	-0.057	0.000	0.000	0.000	0.000
116	116	ASP	-1	-0.802	-0.878	10.461	-0.284	-0.284	0.000	0.000	0.000	0.000
117	117	MET	0	-0.070	-0.013	9.345	0.055	0.055	0.000	0.000	0.000	0.000
118	118	SER	0	-0.040	-0.043	6.250	-0.166	-0.166	0.000	0.000	0.000	0.000
119	119	TRP	0	0.019	-0.008	2.510	-10.928	-3.378	4.768	-2.366	-9.952	-0.021
120	120	THR	0	-0.031	-0.011	4.590	-1.174	-0.943	-0.001	-0.013	-0.218	0.000
121	121	CYS	0	-0.036	-0.004	2.764	-0.266	-2.166	6.286	-1.317	-3.070	-0.005
122	122	GLY	0	0.048	0.036	5.344	-0.395	-0.319	-0.001	-0.005	-0.070	0.000
123	123	ASN	0	-0.025	-0.022	8.982	0.045	0.045	0.000	0.000	0.000	0.000
124	124	GLN	0	-0.013	-0.017	10.252	0.053	0.053	0.000	0.000	0.000	0.000
125	125	ASP	-1	-0.867	-0.928	10.040	-1.330	-1.330	0.000	0.000	0.000	0.000
126	126	TYR	0	0.052	0.011	5.517	-0.071	-0.071	0.000	0.000	0.000	0.000
127	127	LYS	1	0.795	0.912	5.769	0.303	0.303	0.000	0.000	0.000	0.000
128	128	TYR	0	0.033	0.005	2.601	-2.769	0.561	1.415	-0.907	-3.837	-0.006
129	129	ARG	1	0.957	0.974	4.825	0.160	0.326	-0.001	-0.007	-0.159	0.000
130	130	VAL	0	0.078	0.025	5.517	0.096	0.096	0.000	0.000	0.000	0.000
131	131	SER	0	-0.008	-0.024	6.856	0.783	0.783	0.000	0.000	0.000	0.000
132	132	ASP	-1	-0.823	-0.887	5.325	-0.008	-0.008	0.000	0.000	0.000	0.000
133	133	VAL	0	-0.002	-0.002	2.175	-2.768	-1.608	5.402	-1.306	-5.256	0.004
134	134	THR	0	0.023	0.006	3.370	4.549	5.388	0.113	-0.270	-0.682	-0.001
135	135	LYS	1	0.776	0.876	5.871	-1.180	-1.180	0.000	0.000	0.000	0.000
136	136	ALA	0	-0.048	-0.018	2.173	-3.482	-3.522	3.025	-1.004	-1.981	0.005
137	137	GLY	0	0.019	-0.001	3.962	-0.934	-0.528	0.008	-0.136	-0.277	0.000
138	138	PHE	0	-0.032	-0.001	2.193	-11.833	-7.382	8.240	-3.095	-9.596	-0.011
139	139	SER	0	0.092	0.020	4.641	-0.659	-0.519	0.000	-0.013	-0.126	0.000
140	140	LEU	0	-0.025	-0.025	6.242	0.000	0.000	0.000	0.000	0.000	0.000
141	141	GLU	-1	-0.889	-0.929	8.350	0.670	0.670	0.000	0.000	0.000	0.000
142	142	LEU	0	-0.042	-0.007	2.550	-1.388	-0.447	0.836	-0.211	-1.565	-0.001
143	143	ILE	0	-0.012	-0.022	2.778	-1.602	-0.636	0.229	-0.127	-1.069	0.000
144	144	GLU	-1	-0.884	-0.946	4.641	0.260	0.325	-0.001	-0.003	-0.062	0.000
145	145	PRO	0	-0.012	-0.010	7.808	-0.168	-0.168	0.000	0.000	0.000	0.000
146	146	LEU	0	0.025	0.020	2.175	-1.460	-1.284	4.523	-0.735	-3.964	-0.002
147	147	ILE	0	0.014	0.009	6.236	-0.009	-0.009	0.000	0.000	0.000	0.000
148	148	LYS	1	0.936	0.973	8.188	-0.493	-0.493	0.000	0.000	0.000	0.000
149	149	PHE	0	0.011	0.003	5.777	-0.022	-0.022	0.000	0.000	0.000	0.000
150	150	GLN	0	0.013	0.023	3.071	-0.007	0.485	0.024	-0.092	-0.425	0.000
151	151	VAL	0	0.030	0.003	7.914	0.084	0.084	0.000	0.000	0.000	0.000
152	152	GLY	0	-0.045	-0.029	11.536	-0.002	-0.002	0.000	0.000	0.000	0.000
153	153	LEU	0	0.005	-0.001	8.162	-0.060	-0.060	0.000	0.000	0.000	0.000
154	154	LYS	1	0.883	0.943	8.765	-1.057	-1.057	0.000	0.000	0.000	0.000
155	155	LYS	1	0.914	0.952	12.633	-0.496	-0.496	0.000	0.000	0.000	0.000
156	156	LEU	0	-0.068	-0.018	14.634	-0.085	-0.085	0.000	0.000	0.000	0.000
157	157	ASN	0	-0.090	-0.059	15.271	-0.065	-0.065	0.000	0.000	0.000	0.000
158	158	LEU	0	-0.022	-0.005	12.237	-0.102	-0.102	0.000	0.000	0.000	0.000
159	159	HIS	1	0.868	0.924	13.306	-0.460	-0.460	0.000	0.000	0.000	0.000
160	160	GLU	-1	-0.749	-0.862	9.412	0.219	0.219	0.000	0.000	0.000	0.000
161	161	GLU	-1	-0.794	-0.888	12.331	0.647	0.647	0.000	0.000	0.000	0.000
162	162	GLU	-1	-0.802	-0.895	14.878	0.695	0.695	0.000	0.000	0.000	0.000
163	163	HIS	0	-0.026	-0.012	6.271	0.219	0.219	0.000	0.000	0.000	0.000
164	164	VAL	0	0.021	0.005	8.817	0.319	0.319	0.000	0.000	0.000	0.000
165	165	LEU	0	-0.013	-0.013	11.085	0.049	0.049	0.000	0.000	0.000	0.000
166	166	LEU	0	-0.007	-0.003	12.237	-0.053	-0.053	0.000	0.000	0.000	0.000
167	167	MET	0	-0.023	0.013	7.181	0.509	0.509	0.000	0.000	0.000	0.000
168	168	ALA	0	0.019	0.007	10.813	-0.090	-0.090	0.000	0.000	0.000	0.000
169	169	ILE	0	-0.016	-0.010	13.391	-0.142	-0.142	0.000	0.000	0.000	0.000
170	170	CYS	0	-0.052	0.006	11.245	-0.076	-0.076	0.000	0.000	0.000	0.000
171	171	ILE	0	0.032	0.015	9.635	-0.143	-0.143	0.000	0.000	0.000	0.000
172	172	VAL	0	-0.029	-0.016	13.913	-0.182	-0.182	0.000	0.000	0.000	0.000
173	173	SER	0	-0.012	-0.021	16.594	-0.041	-0.041	0.000	0.000	0.000	0.000
174	174	PRO	0	0.024	0.013	18.654	-0.011	-0.011	0.000	0.000	0.000	0.000
175	175	ASP	-1	-0.824	-0.896	18.323	0.625	0.625	0.000	0.000	0.000	0.000
176	176	ARG	1	0.700	0.817	12.139	-1.032	-1.032	0.000	0.000	0.000	0.000
177	177	PRO	0	-0.003	-0.021	15.593	-0.044	-0.044	0.000	0.000	0.000	0.000
178	178	GLY	0	-0.018	-0.016	18.197	0.021	0.021	0.000	0.000	0.000	0.000
179	179	VAL	0	-0.028	0.004	19.964	-0.009	-0.009	0.000	0.000	0.000	0.000
180	180	GLN	0	0.003	-0.003	21.939	-0.035	-0.035	0.000	0.000	0.000	0.000
181	181	ASP	-1	-0.843	-0.936	24.452	0.327	0.327	0.000	0.000	0.000	0.000
182	182	ALA	0	-0.008	-0.012	24.236	0.035	0.035	0.000	0.000	0.000	0.000
183	183	ALA	0	0.021	0.020	25.234	0.017	0.017	0.000	0.000	0.000	0.000
184	184	LEU	0	0.005	0.000	24.159	0.012	0.012	0.000	0.000	0.000	0.000
185	185	ILE	0	-0.011	-0.010	20.300	0.044	0.044	0.000	0.000	0.000	0.000
186	186	GLU	-1	-0.926	-0.960	22.322	0.467	0.467	0.000	0.000	0.000	0.000
187	187	ALA	0	-0.001	0.012	24.651	0.012	0.012	0.000	0.000	0.000	0.000
188	188	ILE	0	-0.059	-0.010	19.804	0.004	0.004	0.000	0.000	0.000	0.000
189	189	GLN	0	-0.008	-0.009	18.530	-0.026	-0.026	0.000	0.000	0.000	0.000
190	190	ASP	-1	-0.818	-0.892	21.397	0.488	0.488	0.000	0.000	0.000	0.000
191	191	ARG	1	0.833	0.924	21.088	-0.514	-0.514	0.000	0.000	0.000	0.000
192	192	LEU	0	-0.008	0.005	16.923	-0.008	-0.008	0.000	0.000	0.000	0.000
193	193	SER	0	0.023	0.011	20.319	0.037	0.037	0.000	0.000	0.000	0.000
194	194	ASN	0	-0.015	-0.026	22.100	-0.039	-0.039	0.000	0.000	0.000	0.000
195	195	THR	0	-0.043	-0.027	19.822	-0.053	-0.053	0.000	0.000	0.000	0.000
196	196	LEU	0	0.007	0.012	17.620	-0.045	-0.045	0.000	0.000	0.000	0.000
197	197	GLN	0	-0.001	-0.011	20.732	-0.020	-0.020	0.000	0.000	0.000	0.000
198	198	THR	0	-0.045	-0.042	24.195	-0.048	-0.048	0.000	0.000	0.000	0.000
199	199	TYR	0	-0.013	-0.019	18.697	-0.041	-0.041	0.000	0.000	0.000	0.000
200	200	ILE	0	-0.012	-0.012	20.098	-0.048	-0.048	0.000	0.000	0.000	0.000
201	201	ARG	1	0.846	0.932	22.818	-0.375	-0.375	0.000	0.000	0.000	0.000
202	202	CYS	0	-0.096	-0.040	25.733	-0.036	-0.036	0.000	0.000	0.000	0.000
203	203	ARG	1	0.960	0.990	21.966	-0.298	-0.298	0.000	0.000	0.000	0.000
204	204	HIS	1	0.821	0.904	18.161	-0.528	-0.528	0.000	0.000	0.000	0.000
205	205	PRO	0	0.047	0.041	22.191	0.006	0.006	0.000	0.000	0.000	0.000
206	206	PRO	0	-0.046	-0.027	23.604	0.029	0.029	0.000	0.000	0.000	0.000
207	207	PRO	0	0.078	0.032	23.978	-0.018	-0.018	0.000	0.000	0.000	0.000
208	208	GLY	0	0.010	-0.007	20.925	0.015	0.015	0.000	0.000	0.000	0.000
209	209	SER	0	0.032	0.020	21.336	0.044	0.044	0.000	0.000	0.000	0.000
210	210	HIS	1	0.936	0.960	22.981	-0.299	-0.299	0.000	0.000	0.000	0.000
211	211	LEU	0	-0.002	-0.022	23.602	0.014	0.014	0.000	0.000	0.000	0.000
212	212	LEU	0	-0.012	0.020	17.830	0.015	0.015	0.000	0.000	0.000	0.000
213	213	TYR	0	0.080	0.029	19.552	0.036	0.036	0.000	0.000	0.000	0.000
214	214	ALA	0	0.029	0.013	19.906	0.041	0.041	0.000	0.000	0.000	0.000
215	215	LYS	1	0.891	0.941	18.159	-0.431	-0.431	0.000	0.000	0.000	0.000
216	216	MET	0	0.009	0.025	15.207	-0.013	-0.013	0.000	0.000	0.000	0.000
217	217	ILE	0	0.094	0.055	15.100	0.092	0.092	0.000	0.000	0.000	0.000
218	218	GLN	0	-0.069	-0.033	16.008	0.000	0.000	0.000	0.000	0.000	0.000
219	219	LYS	1	0.776	0.868	11.855	-0.756	-0.756	0.000	0.000	0.000	0.000
220	220	LEU	0	0.025	0.006	11.441	0.045	0.045	0.000	0.000	0.000	0.000
221	221	ALA	0	-0.008	0.004	12.520	-0.034	-0.034	0.000	0.000	0.000	0.000
222	222	ASP	-1	-0.808	-0.897	10.464	0.687	0.687	0.000	0.000	0.000	0.000
223	223	LEU	0	-0.023	-0.004	6.287	-0.041	-0.041	0.000	0.000	0.000	0.000
224	224	ARG	1	0.846	0.919	8.780	-0.858	-0.858	0.000	0.000	0.000	0.000
225	225	SER	0	0.062	0.027	11.174	-0.068	-0.068	0.000	0.000	0.000	0.000
226	226	LEU	0	-0.043	-0.008	5.578	-0.005	-0.005	0.000	0.000	0.000	0.000
227	227	ASN	0	-0.027	-0.035	6.280	-0.355	-0.355	0.000	0.000	0.000	0.000
228	228	GLU	-1	-0.936	-0.956	7.936	0.337	0.337	0.000	0.000	0.000	0.000
229	229	GLU	-1	-0.859	-0.929	7.428	0.895	0.895	0.000	0.000	0.000	0.000
230	230	PHE	0	-0.004	-0.004	2.360	-3.256	-0.989	2.735	-0.949	-4.053	0.001
231	231	SER	0	-0.017	-0.017	5.683	-0.041	-0.041	0.000	0.000	0.000	0.000
232	232	LYS	1	0.885	0.942	8.309	-0.548	-0.548	0.000	0.000	0.000	0.000
233	233	GLN	0	0.011	0.004	5.724	0.818	0.818	0.000	0.000	0.000	0.000
234	234	TYR	0	0.017	0.001	2.913	-2.274	-0.168	0.690	-0.651	-2.144	0.008
235	235	ARG	1	0.951	0.974	5.062	-0.367	-0.288	-0.001	-0.003	-0.076	0.000
236	236	CYS	0	-0.022	-0.009	8.761	-0.050	-0.050	0.000	0.000	0.000	0.000
237	237	LEU	0	-0.005	0.000	3.250	-0.870	-0.184	0.049	-0.146	-0.589	-0.001
238	238	SER	0	-0.042	-0.029	7.097	-0.181	-0.181	0.000	0.000	0.000	0.000
239	239	PHE	0	-0.051	-0.014	7.854	-0.038	-0.038	0.000	0.000	0.000	0.000
240	240	GLN	0	0.011	0.006	8.874	0.070	0.070	0.000	0.000	0.000	0.000
241	241	PRO	0	0.033	0.002	10.221	-0.133	-0.133	0.000	0.000	0.000	0.000
242	242	GLU	-1	-0.879	-0.943	11.548	-0.264	-0.264	0.000	0.000	0.000	0.000
243	243	CYS	0	-0.038	-0.002	5.562	-0.310	-0.244	-0.001	-0.003	-0.062	0.000
244	244	SER	0	0.015	0.000	6.766	-0.363	-0.363	0.000	0.000	0.000	0.000
245	245	MET	0	-0.008	-0.004	7.728	-0.186	-0.186	0.000	0.000	0.000	0.000
246	246	LYS	1	0.860	0.938	6.625	0.235	0.235	0.000	0.000	0.000	0.000
247	247	LEU	0	0.024	0.019	2.346	-1.227	-1.819	3.600	-0.535	-2.473	-0.003
248	248	THR	0	0.047	0.000	4.080	0.121	0.318	-0.001	-0.006	-0.190	0.000
249	249	PRO	0	0.044	0.010	6.002	0.139	0.139	0.000	0.000	0.000	0.000
250	250	LEU	0	0.023	0.018	7.427	0.177	0.177	0.000	0.000	0.000	0.000
251	251	VAL	0	0.015	0.012	2.187	-0.571	-0.818	4.268	-0.935	-3.086	0.006
252	252	LEU	0	-0.012	-0.014	5.370	0.391	0.465	-0.001	-0.001	-0.071	0.000
253	253	GLU	-1	-0.936	-0.940	7.293	-0.021	-0.021	0.000	0.000	0.000	0.000
254	254	VAL	0	-0.033	-0.025	7.765	0.152	0.152	0.000	0.000	0.000	0.000
255	255	PHE	0	0.013	-0.015	3.861	-0.773	-0.049	0.008	-0.133	-0.599	0.001
256	256	GLY	0	-0.065	-0.016	7.989	0.001	0.001	0.000	0.000	0.000	0.000
257	257	NME	0	-0.026	0.000	9.369	0.073	0.073	0.000	0.000	0.000	0.000
259	259	WAT	0	-0.023	-0.015	6.669	0.024	0.024	0.000	0.000	0.000	0.000
260	260	WAT	0	0.010	0.002	7.032	-0.025	-0.025	0.000	0.000	0.000	0.000
261	261	WAT	0	-0.001	0.005	6.927	0.011	0.011	0.000	0.000	0.000	0.000
262	262	WAT	0	-0.032	-0.029	6.866	0.223	0.223	0.000	0.000	0.000	0.000
263	263	WAT	0	0.010	0.003	7.932	0.032	0.032	0.000	0.000	0.000	0.000
264	264	WAT	0	-0.020	-0.023	7.152	0.147	0.147	0.000	0.000	0.000	0.000
265	265	WAT	0	0.000	-0.001	7.622	0.201	0.201	0.000	0.000	0.000	0.000
266	266	WAT	0	-0.052	-0.049	5.512	0.058	0.058	0.000	0.000	0.000	0.000
267	267	WAT	0	-0.011	-0.019	6.840	0.094	0.094	0.000	0.000	0.000	0.000

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