FMO DATABASE

FMODB ID: YQLY2

Calculation Name: 3A2J-A-Docking265-pose246 (Cluster Rank1)

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: Docking

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	268
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3710722.037108
FMO2-HF: Nuclear repulsion	3605207.889961
FMO2-HF: Total energy	-105514.147147
FMO2-MP2: Total energy	-105817.619296

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.
-147.113	-100.410	136.617	-48.919	-134.403	0.057

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.
-147.113	-100.41	136.617	-48.919	-134.403	-0.057

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 : -0.058 / q_NPA : -0.035

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	-0.448	-0.434	37.629	-0.239	-0.239	0.000	0.000	0.000	0.000
2	2	ASP	-1	-0.774	-0.922	35.660	0.489	0.489	0.000	0.000	0.000	0.000
3	3	SER	0	0.235	0.358	31.661	0.002	0.002	0.000	0.000	0.000	0.000
4	4	LEU	0	0.074	0.037	33.649	0.002	0.002	0.000	0.000	0.000	0.000
5	5	ARG	1	0.909	0.941	29.531	-0.305	-0.305	0.000	0.000	0.000	0.000
6	6	PRO	0	0.006	0.018	30.248	-0.014	-0.014	0.000	0.000	0.000	0.000
7	7	LYS	1	0.972	0.971	29.181	-0.202	-0.202	0.000	0.000	0.000	0.000
8	8	LEU	0	0.003	-0.002	22.931	-0.002	-0.002	0.000	0.000	0.000	0.000
9	9	SER	0	0.019	0.017	26.700	-0.020	-0.020	0.000	0.000	0.000	0.000
10	10	GLU	-1	-0.842	-0.932	26.251	0.204	0.204	0.000	0.000	0.000	0.000
11	11	GLU	-1	-0.888	-0.943	24.860	0.287	0.287	0.000	0.000	0.000	0.000
12	12	GLN	0	0.039	0.014	23.010	0.031	0.031	0.000	0.000	0.000	0.000
13	13	GLN	0	-0.036	-0.023	21.562	0.039	0.039	0.000	0.000	0.000	0.000
14	14	ARG	1	0.984	0.995	20.950	-0.206	-0.206	0.000	0.000	0.000	0.000
15	15	ILE	0	0.015	0.013	18.611	0.030	0.030	0.000	0.000	0.000	0.000
16	16	ILE	0	0.001	-0.005	17.133	0.077	0.077	0.000	0.000	0.000	0.000
17	17	ALA	0	-0.006	-0.007	16.005	0.078	0.078	0.000	0.000	0.000	0.000
18	18	ILE	0	-0.007	0.001	16.034	-0.007	-0.007	0.000	0.000	0.000	0.000
19	19	LEU	0	0.016	0.010	13.198	0.050	0.050	0.000	0.000	0.000	0.000
20	20	LEU	0	-0.008	-0.009	11.441	0.226	0.226	0.000	0.000	0.000	0.000
21	21	ASP	-1	-0.858	-0.903	11.117	0.390	0.390	0.000	0.000	0.000	0.000
22	22	ALA	0	0.043	0.011	10.964	0.002	0.002	0.000	0.000	0.000	0.000
23	23	HIS	0	-0.032	-0.016	5.108	0.510	0.510	0.000	0.000	0.000	0.000
24	24	HIS	1	0.845	0.902	6.513	-0.352	-0.352	0.000	0.000	0.000	0.000
25	25	LYS	1	0.842	0.918	7.263	-0.336	-0.336	0.000	0.000	0.000	0.000
26	26	THR	0	-0.072	-0.038	5.442	-0.247	-0.247	0.000	0.000	0.000	0.000
27	27	TYR	0	0.050	0.014	1.972	-8.936	-5.573	12.549	-5.191	-10.721	-0.022
28	28	ASP	-1	-0.730	-0.796	2.017	-9.452	-12.208	9.083	-2.394	-3.933	0.013
29	29	PRO	0	-0.024	-0.015	2.676	-5.526	-4.414	1.518	-0.750	-1.880	-0.013
30	30	THR	0	-0.087	-0.079	4.758	0.461	0.557	-0.001	-0.007	-0.088	0.000
31	31	TYR	0	0.014	0.007	2.307	-2.523	0.075	2.656	-1.468	-3.787	-0.009
32	32	SER	0	-0.020	-0.024	4.034	0.451	0.527	0.000	0.003	-0.078	0.000
33	33	ASP	-1	-0.742	-0.828	4.086	-6.681	-6.392	0.000	-0.142	-0.147	-0.001
34	34	PHE	0	0.006	-0.020	2.234	-2.257	-0.740	3.457	-1.060	-3.914	-0.006
35	35	CYS	0	-0.050	-0.015	7.134	0.465	0.465	0.000	0.000	0.000	0.000
36	36	GLN	0	-0.057	-0.031	8.184	0.597	0.597	0.000	0.000	0.000	0.000
37	37	PHE	0	-0.058	-0.014	4.382	-0.216	0.006	-0.001	-0.013	-0.208	0.000
38	38	ARG	1	0.793	0.873	6.961	2.975	2.975	0.000	0.000	0.000	0.000
39	39	PRO	0	0.023	-0.002	9.933	-0.183	-0.183	0.000	0.000	0.000	0.000
40	40	PRO	0	-0.018	-0.002	8.464	0.147	0.147	0.000	0.000	0.000	0.000
41	41	VAL	0	0.048	0.022	9.764	0.184	0.184	0.000	0.000	0.000	0.000
42	42	ARG	1	0.798	0.896	7.402	0.557	0.557	0.000	0.000	0.000	0.000
43	43	VAL	0	-0.020	0.000	11.906	-0.103	-0.103	0.000	0.000	0.000	0.000
44	44	ASN	0	-0.011	-0.018	14.090	0.100	0.100	0.000	0.000	0.000	0.000
45	45	ASP	-1	-0.817	-0.922	12.210	1.344	1.344	0.000	0.000	0.000	0.000
46	46	GLY	0	0.038	0.039	14.968	-0.101	-0.101	0.000	0.000	0.000	0.000
47	47	GLY	0	-0.039	-0.032	12.412	0.024	0.024	0.000	0.000	0.000	0.000
48	48	GLY	0	0.046	0.035	10.691	0.400	0.400	0.000	0.000	0.000	0.000
49	49	SER	0	-0.028	-0.005	11.402	-0.305	-0.305	0.000	0.000	0.000	0.000
50	50	VAL	0	0.062	0.037	11.175	-0.047	-0.047	0.000	0.000	0.000	0.000
51	51	THR	0	0.008	-0.001	11.903	0.033	0.033	0.000	0.000	0.000	0.000
52	52	LEU	0	-0.019	0.000	12.682	-0.118	-0.118	0.000	0.000	0.000	0.000
53	53	GLU	-1	-0.855	-0.946	8.090	2.368	2.368	0.000	0.000	0.000	0.000
54	54	LEU	0	0.002	-0.010	8.471	-0.028	-0.028	0.000	0.000	0.000	0.000
55	55	SER	0	-0.050	0.004	10.593	-0.270	-0.270	0.000	0.000	0.000	0.000
56	56	GLN	0	-0.015	-0.021	11.675	-0.170	-0.170	0.000	0.000	0.000	0.000
57	57	LEU	0	-0.047	-0.017	6.078	-0.308	-0.308	0.000	0.000	0.000	0.000
58	58	SER	0	0.002	-0.014	6.938	-0.294	-0.294	0.000	0.000	0.000	0.000
59	59	MET	0	-0.032	-0.002	5.564	-0.754	-0.754	0.000	0.000	0.000	0.000
60	60	LEU	0	-0.036	-0.009	2.367	-1.461	-1.657	2.990	-0.562	-2.232	-0.003
61	61	PRO	0	0.013	-0.002	3.701	-2.439	-2.046	0.007	-0.091	-0.309	-0.001
62	62	HIS	0	0.028	0.048	6.128	-0.765	-0.765	0.000	0.000	0.000	0.000
63	63	LEU	0	0.027	0.005	2.319	-3.998	-1.713	5.385	-1.545	-6.125	0.006
64	64	ALA	0	-0.006	0.011	2.183	-7.054	-4.473	3.552	-2.537	-3.595	-0.011
65	65	ASP	-1	-0.767	-0.865	3.182	-1.179	-2.233	0.034	1.459	-0.439	0.000
66	66	LEU	0	0.016	0.028	2.254	-4.951	-1.590	4.506	-1.431	-6.435	0.008
67	67	VAL	0	-0.006	0.002	2.221	-4.362	-2.580	5.376	-1.266	-5.893	0.001
68	68	SER	0	0.047	0.026	4.441	1.264	1.505	0.000	-0.024	-0.217	0.000
69	69	TYR	0	-0.077	-0.053	1.816	-8.251	-10.979	11.720	-4.071	-4.921	-0.022
70	70	SER	0	-0.015	-0.019	1.802	-10.290	-12.774	11.334	-4.230	-4.621	-0.026
71	71	ILE	0	0.003	0.008	3.687	2.540	3.078	0.001	-0.213	-0.327	-0.001
72	72	GLN	0	-0.043	-0.025	6.996	0.955	0.955	0.000	0.000	0.000	0.000
73	73	LYS	1	0.810	0.907	3.698	2.530	3.069	0.005	-0.110	-0.435	0.000
74	74	VAL	0	0.012	0.000	5.250	0.618	0.618	0.000	0.000	0.000	0.000
75	75	ILE	0	0.023	0.006	7.906	-0.055	-0.055	0.000	0.000	0.000	0.000
76	76	GLY	0	-0.033	-0.014	10.189	-0.001	-0.001	0.000	0.000	0.000	0.000
77	77	PHE	0	-0.042	-0.030	8.319	0.019	0.019	0.000	0.000	0.000	0.000
78	78	ALA	0	0.043	0.012	10.428	-0.108	-0.108	0.000	0.000	0.000	0.000
79	79	LYS	1	0.931	0.965	13.296	0.025	0.025	0.000	0.000	0.000	0.000
80	80	MET	0	-0.081	-0.026	10.468	-0.127	-0.127	0.000	0.000	0.000	0.000
81	81	ILE	0	-0.005	0.023	13.596	0.006	0.006	0.000	0.000	0.000	0.000
82	82	PRO	0	-0.055	-0.042	16.354	-0.095	-0.095	0.000	0.000	0.000	0.000
83	83	GLY	0	0.084	0.039	20.084	0.036	0.036	0.000	0.000	0.000	0.000
84	84	PHE	0	0.021	0.023	16.048	-0.031	-0.031	0.000	0.000	0.000	0.000
85	85	ARG	1	0.872	0.919	17.200	-0.119	-0.119	0.000	0.000	0.000	0.000
86	86	ASP	-1	-0.906	-0.943	21.350	0.133	0.133	0.000	0.000	0.000	0.000
87	87	LEU	0	-0.035	0.006	19.698	-0.013	-0.013	0.000	0.000	0.000	0.000
88	88	THR	0	0.033	-0.009	23.499	-0.044	-0.044	0.000	0.000	0.000	0.000
89	89	SER	0	0.002	-0.018	22.448	0.015	0.015	0.000	0.000	0.000	0.000
90	90	GLU	-1	-0.929	-0.958	20.613	-0.103	-0.103	0.000	0.000	0.000	0.000
91	91	ASP	-1	-0.710	-0.827	19.558	0.079	0.079	0.000	0.000	0.000	0.000
92	92	GLN	0	-0.080	-0.045	18.327	0.006	0.006	0.000	0.000	0.000	0.000
93	93	ILE	0	0.010	0.001	15.011	0.014	0.014	0.000	0.000	0.000	0.000
94	94	VAL	0	0.026	0.022	14.778	-0.049	-0.049	0.000	0.000	0.000	0.000
95	95	LEU	0	0.022	0.031	15.283	-0.002	-0.002	0.000	0.000	0.000	0.000
96	96	LEU	0	-0.063	0.002	11.423	0.103	0.103	0.000	0.000	0.000	0.000
97	97	LYS	1	0.774	0.867	10.551	0.618	0.618	0.000	0.000	0.000	0.000
98	98	SER	0	-0.038	-0.023	10.389	-0.071	-0.071	0.000	0.000	0.000	0.000
99	99	SER	0	-0.012	-0.028	10.655	0.100	0.100	0.000	0.000	0.000	0.000
100	100	ALA	0	0.017	0.003	7.968	0.322	0.322	0.000	0.000	0.000	0.000
101	101	ILE	0	0.023	0.013	2.466	-1.008	0.294	1.280	-0.348	-2.234	-0.002
102	102	GLU	-1	-0.689	-0.816	4.228	1.265	1.523	0.000	-0.028	-0.230	0.000
103	103	VAL	0	-0.002	-0.008	6.532	0.689	0.689	0.000	0.000	0.000	0.000
104	104	ILE	0	0.002	0.011	2.230	-2.086	0.259	5.772	-1.727	-6.391	0.012
105	105	MET	0	-0.035	0.011	2.244	-1.112	1.680	2.302	-1.111	-3.983	-0.002
106	106	LEU	0	-0.011	-0.005	3.714	0.303	0.430	0.006	0.119	-0.252	0.000
107	107	ARG	1	0.827	0.890	2.792	-12.707	-9.168	0.487	-1.255	-2.772	0.010
108	108	SER	0	-0.004	-0.010	2.264	-7.642	-3.672	8.009	-4.178	-7.801	0.011
109	109	ASN	0	-0.042	-0.034	3.329	-2.175	-2.311	0.056	0.934	-0.853	0.003
110	110	GLU	-1	-0.814	-0.870	3.919	0.833	1.108	-0.001	-0.028	-0.247	0.000
111	111	SER	0	0.027	0.019	1.814	-13.179	-14.969	10.230	-4.187	-4.253	0.030
112	112	PHE	0	-0.037	-0.006	4.491	-2.383	-2.065	0.000	-0.034	-0.285	0.000
113	113	THR	0	0.001	0.004	6.937	-0.308	-0.308	0.000	0.000	0.000	0.000
114	114	MET	0	-0.053	-0.058	10.350	-0.066	-0.066	0.000	0.000	0.000	0.000
115	115	ASP	-1	-0.901	-0.937	13.122	0.444	0.444	0.000	0.000	0.000	0.000
116	116	ASP	-1	-0.799	-0.867	10.888	0.451	0.451	0.000	0.000	0.000	0.000
117	117	MET	0	-0.088	-0.029	9.406	0.010	0.010	0.000	0.000	0.000	0.000
118	118	SER	0	-0.021	-0.038	6.567	0.009	0.009	0.000	0.000	0.000	0.000
119	119	TRP	0	0.021	-0.008	2.655	-10.507	-3.650	4.692	-2.138	-9.410	-0.019
120	120	THR	0	-0.034	-0.011	4.812	-1.277	-1.090	-0.001	-0.008	-0.178	0.000
121	121	CYS	0	-0.052	-0.008	2.687	-0.151	-1.419	5.543	-1.211	-3.065	-0.005
122	122	GLY	0	0.030	0.010	5.320	-0.724	-0.647	-0.001	-0.007	-0.069	0.000
123	123	ASN	0	-0.024	-0.026	8.726	0.154	0.154	0.000	0.000	0.000	0.000
124	124	GLN	0	-0.002	0.007	11.256	0.210	0.210	0.000	0.000	0.000	0.000
125	125	ASP	-1	-0.888	-0.945	10.460	-0.909	-0.909	0.000	0.000	0.000	0.000
126	126	TYR	0	0.033	-0.009	5.920	-0.037	-0.037	0.000	0.000	0.000	0.000
127	127	LYS	1	0.822	0.922	5.905	-0.237	-0.237	0.000	0.000	0.000	0.000
128	128	TYR	0	-0.010	-0.032	2.545	-2.590	-0.007	0.639	-0.570	-2.652	-0.002
129	129	ARG	1	0.931	0.957	5.147	-0.256	-0.112	-0.001	-0.003	-0.140	0.000
130	130	VAL	0	0.073	0.020	5.732	0.243	0.243	0.000	0.000	0.000	0.000
131	131	SER	0	-0.011	-0.022	7.260	0.713	0.713	0.000	0.000	0.000	0.000
132	132	ASP	-1	-0.791	-0.867	5.339	0.540	0.540	0.000	0.000	0.000	0.000
133	133	VAL	0	0.010	0.000	2.252	-3.397	-1.167	3.959	-1.283	-4.907	0.008
134	134	THR	0	0.022	0.006	3.486	3.968	4.651	0.066	-0.218	-0.530	0.000
135	135	LYS	1	0.770	0.877	6.175	-1.339	-1.339	0.000	0.000	0.000	0.000
136	136	ALA	0	-0.039	-0.015	2.154	-2.450	-2.909	3.400	-0.932	-2.009	0.004
137	137	GLY	0	0.032	0.005	3.988	-1.329	-1.006	0.004	-0.109	-0.218	0.000
138	138	PHE	0	-0.011	0.000	2.567	-9.282	-4.840	6.331	-2.507	-8.266	-0.014
139	139	SER	0	0.092	0.034	5.333	-0.318	-0.240	-0.001	-0.003	-0.074	0.000
140	140	LEU	0	-0.020	-0.028	6.670	0.170	0.170	0.000	0.000	0.000	0.000
141	141	GLU	-1	-0.896	-0.935	8.805	0.753	0.753	0.000	0.000	0.000	0.000
142	142	LEU	0	-0.019	-0.001	2.487	-0.712	-0.627	1.877	-0.243	-1.719	0.000
143	143	ILE	0	-0.030	-0.023	3.419	-1.222	-0.456	0.028	-0.096	-0.698	0.000
144	144	GLU	-1	-0.889	-0.948	4.938	0.710	0.769	-0.001	-0.001	-0.057	0.000
145	145	PRO	0	-0.013	-0.008	7.912	-0.110	-0.110	0.000	0.000	0.000	0.000
146	146	LEU	0	0.029	0.022	2.379	-1.928	-0.806	3.004	-0.586	-3.539	-0.001
147	147	ILE	0	0.028	0.014	5.944	0.135	0.135	0.000	0.000	0.000	0.000
148	148	LYS	1	0.929	0.967	8.015	-0.751	-0.751	0.000	0.000	0.000	0.000
149	149	PHE	0	0.005	-0.005	5.483	-0.100	-0.100	0.000	0.000	0.000	0.000
150	150	GLN	0	0.016	0.027	3.117	-0.195	0.233	0.016	-0.068	-0.376	0.000
151	151	VAL	0	0.017	0.003	7.961	0.033	0.033	0.000	0.000	0.000	0.000
152	152	GLY	0	-0.043	-0.028	11.636	-0.039	-0.039	0.000	0.000	0.000	0.000
153	153	LEU	0	-0.008	-0.009	8.266	-0.159	-0.159	0.000	0.000	0.000	0.000
154	154	LYS	1	0.930	0.979	8.468	-2.317	-2.317	0.000	0.000	0.000	0.000
155	155	LYS	1	0.899	0.946	12.864	-0.953	-0.953	0.000	0.000	0.000	0.000
156	156	LEU	0	-0.061	-0.016	14.468	-0.151	-0.151	0.000	0.000	0.000	0.000
157	157	ASN	0	-0.099	-0.051	15.323	-0.089	-0.089	0.000	0.000	0.000	0.000
158	158	LEU	0	-0.012	0.002	12.230	-0.140	-0.140	0.000	0.000	0.000	0.000
159	159	HIS	1	0.855	0.917	13.876	-0.708	-0.708	0.000	0.000	0.000	0.000
160	160	GLU	-1	-0.762	-0.875	9.725	1.114	1.114	0.000	0.000	0.000	0.000
161	161	GLU	-1	-0.792	-0.893	12.644	0.894	0.894	0.000	0.000	0.000	0.000
162	162	GLU	-1	-0.785	-0.883	15.236	0.878	0.878	0.000	0.000	0.000	0.000
163	163	HIS	0	-0.025	-0.013	6.495	-0.214	-0.214	0.000	0.000	0.000	0.000
164	164	VAL	0	0.014	0.006	9.412	0.222	0.222	0.000	0.000	0.000	0.000
165	165	LEU	0	-0.014	-0.016	11.619	-0.076	-0.076	0.000	0.000	0.000	0.000
166	166	LEU	0	-0.014	-0.003	12.197	-0.106	-0.106	0.000	0.000	0.000	0.000
167	167	MET	0	-0.003	0.011	7.406	0.271	0.271	0.000	0.000	0.000	0.000
168	168	ALA	0	0.014	0.006	11.147	-0.186	-0.186	0.000	0.000	0.000	0.000
169	169	ILE	0	-0.008	-0.006	14.192	-0.149	-0.149	0.000	0.000	0.000	0.000
170	170	CYS	0	-0.037	0.009	10.994	-0.096	-0.096	0.000	0.000	0.000	0.000
171	171	ILE	0	0.019	0.009	10.223	-0.152	-0.152	0.000	0.000	0.000	0.000
172	172	VAL	0	-0.034	-0.016	13.972	-0.162	-0.162	0.000	0.000	0.000	0.000
173	173	SER	0	-0.027	-0.022	16.144	0.032	0.032	0.000	0.000	0.000	0.000
174	174	PRO	0	0.050	0.025	18.109	-0.052	-0.052	0.000	0.000	0.000	0.000
175	175	ASP	-1	-0.833	-0.902	18.386	0.446	0.446	0.000	0.000	0.000	0.000
176	176	ARG	1	0.734	0.828	11.809	-0.567	-0.567	0.000	0.000	0.000	0.000
177	177	PRO	0	0.000	-0.019	16.041	-0.021	-0.021	0.000	0.000	0.000	0.000
178	178	GLY	0	-0.007	-0.011	18.594	-0.015	-0.015	0.000	0.000	0.000	0.000
179	179	VAL	0	-0.039	-0.001	19.821	-0.022	-0.022	0.000	0.000	0.000	0.000
180	180	GLN	0	0.026	0.009	22.166	0.000	0.000	0.000	0.000	0.000	0.000
181	181	ASP	-1	-0.876	-0.947	25.530	0.142	0.142	0.000	0.000	0.000	0.000
182	182	ALA	0	-0.017	-0.019	24.255	0.029	0.029	0.000	0.000	0.000	0.000
183	183	ALA	0	0.025	0.018	25.272	0.032	0.032	0.000	0.000	0.000	0.000
184	184	LEU	0	0.017	0.015	25.016	0.023	0.023	0.000	0.000	0.000	0.000
185	185	ILE	0	-0.032	-0.020	20.568	0.039	0.039	0.000	0.000	0.000	0.000
186	186	GLU	-1	-0.918	-0.963	22.706	0.376	0.376	0.000	0.000	0.000	0.000
187	187	ALA	0	0.020	0.033	24.789	0.024	0.024	0.000	0.000	0.000	0.000
188	188	ILE	0	-0.068	-0.026	20.624	0.021	0.021	0.000	0.000	0.000	0.000
189	189	GLN	0	-0.001	-0.009	18.312	0.008	0.008	0.000	0.000	0.000	0.000
190	190	ASP	-1	-0.831	-0.899	21.680	0.424	0.424	0.000	0.000	0.000	0.000
191	191	ARG	1	0.830	0.926	22.529	-0.328	-0.328	0.000	0.000	0.000	0.000
192	192	LEU	0	0.004	0.014	17.691	0.022	0.022	0.000	0.000	0.000	0.000
193	193	SER	0	0.020	0.004	20.913	0.072	0.072	0.000	0.000	0.000	0.000
194	194	ASN	0	-0.011	-0.008	22.283	0.007	0.007	0.000	0.000	0.000	0.000
195	195	THR	0	-0.031	-0.030	20.437	-0.027	-0.027	0.000	0.000	0.000	0.000
196	196	LEU	0	0.000	0.012	17.497	-0.014	-0.014	0.000	0.000	0.000	0.000
197	197	GLN	0	-0.017	-0.019	21.035	-0.039	-0.039	0.000	0.000	0.000	0.000
198	198	THR	0	-0.032	-0.025	24.177	-0.032	-0.032	0.000	0.000	0.000	0.000
199	199	TYR	0	-0.022	-0.021	19.097	-0.024	-0.024	0.000	0.000	0.000	0.000
200	200	ILE	0	0.008	0.002	20.088	-0.033	-0.033	0.000	0.000	0.000	0.000
201	201	ARG	1	0.871	0.947	23.002	-0.414	-0.414	0.000	0.000	0.000	0.000
202	202	CYS	0	-0.108	-0.050	25.574	-0.041	-0.041	0.000	0.000	0.000	0.000
203	203	ARG	1	0.940	0.980	22.240	-0.417	-0.417	0.000	0.000	0.000	0.000
204	204	HIS	1	0.832	0.897	18.209	-0.742	-0.742	0.000	0.000	0.000	0.000
205	205	PRO	0	0.017	0.028	22.442	-0.016	-0.016	0.000	0.000	0.000	0.000
206	206	PRO	0	0.010	0.004	24.113	0.046	0.046	0.000	0.000	0.000	0.000
207	207	PRO	0	0.054	0.017	24.649	-0.011	-0.011	0.000	0.000	0.000	0.000
208	208	GLY	0	0.010	-0.005	21.586	0.013	0.013	0.000	0.000	0.000	0.000
209	209	SER	0	0.026	0.010	21.791	0.038	0.038	0.000	0.000	0.000	0.000
210	210	HIS	1	0.935	0.968	23.505	-0.448	-0.448	0.000	0.000	0.000	0.000
211	211	LEU	0	0.000	-0.019	23.300	0.027	0.027	0.000	0.000	0.000	0.000
212	212	LEU	0	-0.009	0.018	18.012	0.015	0.015	0.000	0.000	0.000	0.000
213	213	TYR	0	0.091	0.028	19.278	0.057	0.057	0.000	0.000	0.000	0.000
214	214	ALA	0	0.024	0.010	19.524	0.037	0.037	0.000	0.000	0.000	0.000
215	215	LYS	1	0.879	0.936	17.798	-0.629	-0.629	0.000	0.000	0.000	0.000
216	216	MET	0	-0.002	0.013	15.053	0.013	0.013	0.000	0.000	0.000	0.000
217	217	ILE	0	0.063	0.034	14.792	0.086	0.086	0.000	0.000	0.000	0.000
218	218	GLN	0	-0.032	-0.015	15.842	0.012	0.012	0.000	0.000	0.000	0.000
219	219	LYS	1	0.824	0.908	11.387	-1.040	-1.040	0.000	0.000	0.000	0.000
220	220	LEU	0	0.030	0.016	11.068	0.116	0.116	0.000	0.000	0.000	0.000
221	221	ALA	0	-0.011	-0.002	12.176	-0.056	-0.056	0.000	0.000	0.000	0.000
222	222	ASP	-1	-0.812	-0.897	10.583	0.890	0.890	0.000	0.000	0.000	0.000
223	223	LEU	0	-0.016	-0.011	6.406	-0.035	-0.035	0.000	0.000	0.000	0.000
224	224	ARG	1	0.806	0.898	8.889	-0.717	-0.717	0.000	0.000	0.000	0.000
225	225	SER	0	0.039	0.023	11.531	-0.092	-0.092	0.000	0.000	0.000	0.000
226	226	LEU	0	-0.010	-0.015	5.858	-0.013	-0.013	0.000	0.000	0.000	0.000
227	227	ASN	0	-0.040	-0.039	6.483	-0.348	-0.348	0.000	0.000	0.000	0.000
228	228	GLU	-1	-0.949	-0.960	7.990	0.148	0.148	0.000	0.000	0.000	0.000
229	229	GLU	-1	-0.884	-0.932	7.281	0.842	0.842	0.000	0.000	0.000	0.000
230	230	PHE	0	0.004	-0.014	2.193	-2.217	-0.712	2.468	-0.751	-3.221	-0.002
231	231	SER	0	-0.005	-0.012	5.965	-0.279	-0.279	0.000	0.000	0.000	0.000
232	232	LYS	1	0.877	0.930	8.658	-0.493	-0.493	0.000	0.000	0.000	0.000
233	233	GLN	0	-0.044	-0.022	5.702	0.550	0.550	0.000	0.000	0.000	0.000
234	234	TYR	0	0.050	0.018	3.135	-0.574	0.016	0.030	-0.117	-0.503	0.000
235	235	ARG	1	0.934	0.984	5.563	0.081	0.081	0.000	0.000	0.000	0.000
236	236	CYS	0	0.027	0.017	9.044	-0.027	-0.027	0.000	0.000	0.000	0.000
237	237	LEU	0	-0.012	0.003	3.916	-0.475	-0.158	0.002	-0.032	-0.286	0.000
238	238	SER	0	-0.072	-0.048	7.528	-0.142	-0.142	0.000	0.000	0.000	0.000
239	239	PHE	0	-0.006	-0.004	8.804	-0.015	-0.015	0.000	0.000	0.000	0.000
240	240	GLN	0	-0.028	-0.001	10.348	0.041	0.041	0.000	0.000	0.000	0.000
241	241	PRO	0	0.048	0.005	11.809	-0.148	-0.148	0.000	0.000	0.000	0.000
242	242	GLU	-1	-0.908	-0.957	12.965	-0.395	-0.395	0.000	0.000	0.000	0.000
243	243	CYS	0	-0.035	-0.005	7.313	-0.246	-0.246	0.000	0.000	0.000	0.000
244	244	SER	0	0.025	0.008	7.808	-0.356	-0.356	0.000	0.000	0.000	0.000
245	245	MET	0	0.007	0.002	8.361	-0.230	-0.230	0.000	0.000	0.000	0.000
246	246	LYS	1	0.879	0.953	6.952	0.363	0.363	0.000	0.000	0.000	0.000
247	247	LEU	0	0.040	0.016	2.768	-1.708	-0.946	0.202	-0.160	-0.804	-0.001
248	248	THR	0	0.039	0.001	4.859	0.194	0.194	0.000	0.000	0.000	0.000
249	249	PRO	0	0.043	0.007	6.615	0.077	0.077	0.000	0.000	0.000	0.000
250	250	LEU	0	0.012	0.017	7.876	0.152	0.152	0.000	0.000	0.000	0.000
251	251	VAL	0	0.000	-0.006	2.200	-0.088	-0.276	2.030	-0.306	-1.536	0.000
252	252	LEU	0	-0.015	0.001	5.187	0.089	0.146	-0.001	-0.001	-0.055	0.000
253	253	GLU	-1	-0.828	-0.901	7.641	-0.602	-0.602	0.000	0.000	0.000	0.000
254	254	VAL	0	-0.051	-0.031	7.036	0.238	0.238	0.000	0.000	0.000	0.000
255	255	PHE	0	0.027	0.002	3.223	-0.572	-0.024	0.020	-0.083	-0.485	0.000
256	256	GLY	0	-0.047	-0.022	7.725	0.176	0.176	0.000	0.000	0.000	0.000
257	257	NME	0	-0.027	0.026	10.033	0.097	0.097	0.000	0.000	0.000	0.000
259	914	WAT	0	-0.010	-0.029	5.761	-0.221	-0.221	0.000	0.000	0.000	0.000
260	915	WAT	0	-0.032	-0.033	5.959	-0.096	-0.096	0.000	0.000	0.000	0.000
261	940	WAT	0	-0.004	-0.013	5.967	-0.383	-0.383	0.000	0.000	0.000	0.000
262	1543	WAT	0	-0.053	-0.046	7.487	-0.120	-0.120	0.000	0.000	0.000	0.000
263	1549	WAT	0	0.040	0.025	7.681	-0.124	-0.124	0.000	0.000	0.000	0.000
264	1561	WAT	0	0.040	0.030	7.534	-0.119	-0.119	0.000	0.000	0.000	0.000
265	1570	WAT	0	-0.006	0.001	7.267	-0.095	-0.095	0.000	0.000	0.000	0.000
266	1571	WAT	0	-0.008	-0.007	6.269	-0.316	-0.316	0.000	0.000	0.000	0.000
267	1601	WAT	0	-0.002	-0.003	6.979	-0.043	-0.043	0.000	0.000	0.000	0.000
268	1645	WAT	0	-0.016	-0.020	6.775	0.105	0.105	0.000	0.000	0.000	0.000

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