FMO DATABASE

FMODB ID: 59M2Z

Calculation Name: 3A2J-A -Other266

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	-3720739.251721
FMO2-HF: Nuclear repulsion	3615188.686226
FMO2-HF: Total energy	-105550.565494
FMO2-MP2: Total energy	-105854.261123

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.
-154.349	-100.604	138.920	-49.131	-143.538	0.054

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.
-154.349	-100.604	138.92	-49.131	-143.538	-0.054

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 : -0.053 / q_NPA : -0.019

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	-0.674	-0.641	35.894	-0.229	-0.229	0.000	0.000	0.000	0.000
2	2	ASP	-1	-0.717	-0.908	35.884	0.447	0.447	0.000	0.000	0.000	0.000
3	3	SER	0	0.345	0.481	30.167	0.005	0.005	0.000	0.000	0.000	0.000
4	4	LEU	0	0.127	0.109	32.838	-0.011	-0.011	0.000	0.000	0.000	0.000
5	5	ARG	1	0.878	0.921	28.733	-0.253	-0.253	0.000	0.000	0.000	0.000
6	6	PRO	0	-0.005	0.014	29.683	-0.018	-0.018	0.000	0.000	0.000	0.000
7	7	LYS	1	0.993	0.978	28.613	-0.185	-0.185	0.000	0.000	0.000	0.000
8	8	LEU	0	0.024	0.015	22.456	0.002	0.002	0.000	0.000	0.000	0.000
9	9	SER	0	0.028	0.027	26.180	-0.024	-0.024	0.000	0.000	0.000	0.000
10	10	GLU	-1	-0.850	-0.935	25.409	0.229	0.229	0.000	0.000	0.000	0.000
11	11	GLU	-1	-0.880	-0.934	23.428	0.414	0.414	0.000	0.000	0.000	0.000
12	12	GLN	0	0.041	0.017	22.111	0.028	0.028	0.000	0.000	0.000	0.000
13	13	GLN	0	-0.066	-0.052	20.744	0.039	0.039	0.000	0.000	0.000	0.000
14	14	ARG	1	0.980	0.992	20.131	-0.307	-0.307	0.000	0.000	0.000	0.000
15	15	ILE	0	0.017	0.016	17.472	0.032	0.032	0.000	0.000	0.000	0.000
16	16	ILE	0	-0.004	-0.006	16.183	0.097	0.097	0.000	0.000	0.000	0.000
17	17	ALA	0	-0.016	-0.006	15.125	0.058	0.058	0.000	0.000	0.000	0.000
18	18	ILE	0	-0.001	-0.004	14.834	-0.036	-0.036	0.000	0.000	0.000	0.000
19	19	LEU	0	0.019	0.014	12.144	0.060	0.060	0.000	0.000	0.000	0.000
20	20	LEU	0	0.012	-0.002	10.391	0.266	0.266	0.000	0.000	0.000	0.000
21	21	ASP	-1	-0.867	-0.902	10.037	0.125	0.125	0.000	0.000	0.000	0.000
22	22	ALA	0	0.033	0.003	9.991	-0.138	-0.138	0.000	0.000	0.000	0.000
23	23	HIS	0	-0.014	-0.002	4.877	1.431	1.431	0.000	0.000	0.000	0.000
24	24	HIS	1	0.837	0.892	5.390	-0.186	-0.186	0.000	0.000	0.000	0.000
25	25	LYS	1	0.850	0.918	7.458	-0.591	-0.591	0.000	0.000	0.000	0.000
26	26	THR	0	-0.052	-0.024	4.506	0.241	0.377	-0.001	-0.029	-0.106	0.000
27	27	TYR	0	0.108	0.026	2.055	-12.092	-8.670	14.299	-5.464	-12.257	-0.045
28	28	ASP	-1	-0.752	-0.797	3.169	-1.865	-2.087	0.050	0.597	-0.425	-0.001
29	29	PRO	0	-0.032	-0.007	4.278	-1.999	-1.653	0.000	-0.035	-0.311	0.000
30	30	THR	0	-0.049	-0.052	5.793	0.678	0.678	0.000	0.000	0.000	0.000
31	31	TYR	0	0.002	-0.014	2.532	-2.657	-0.185	1.823	-1.216	-3.080	-0.013
32	32	SER	0	-0.013	-0.015	5.539	0.425	0.425	0.000	0.000	0.000	0.000
33	33	ASP	-1	-0.734	-0.839	5.554	-3.638	-3.638	0.000	0.000	0.000	0.000
34	34	PHE	0	0.013	-0.022	2.344	-3.055	-1.112	2.195	-0.894	-3.244	-0.004
35	35	CYS	0	-0.051	-0.010	7.991	0.284	0.284	0.000	0.000	0.000	0.000
36	36	GLN	0	-0.044	-0.019	9.975	0.377	0.377	0.000	0.000	0.000	0.000
37	37	PHE	0	-0.051	-0.006	5.095	-0.066	-0.066	0.000	0.000	0.000	0.000
38	38	ARG	1	0.804	0.887	7.809	2.868	2.868	0.000	0.000	0.000	0.000
39	39	PRO	0	0.029	0.004	9.855	-0.330	-0.330	0.000	0.000	0.000	0.000
40	40	PRO	0	-0.026	-0.008	8.402	0.197	0.197	0.000	0.000	0.000	0.000
41	41	VAL	0	0.048	0.023	9.724	0.242	0.242	0.000	0.000	0.000	0.000
42	42	ARG	1	0.798	0.891	7.477	1.438	1.438	0.000	0.000	0.000	0.000
43	43	VAL	0	-0.015	0.007	11.371	-0.100	-0.100	0.000	0.000	0.000	0.000
44	44	ASN	0	-0.042	-0.030	13.712	0.070	0.070	0.000	0.000	0.000	0.000
45	45	ASP	-1	-0.835	-0.918	11.799	1.220	1.220	0.000	0.000	0.000	0.000
46	46	GLY	0	0.040	0.027	13.758	-0.093	-0.093	0.000	0.000	0.000	0.000
47	47	GLY	0	-0.026	-0.008	12.349	0.073	0.073	0.000	0.000	0.000	0.000
48	48	GLY	0	0.038	0.024	10.423	0.389	0.389	0.000	0.000	0.000	0.000
49	49	SER	0	-0.014	0.002	10.923	-0.308	-0.308	0.000	0.000	0.000	0.000
50	50	VAL	0	0.060	0.033	10.431	-0.075	-0.075	0.000	0.000	0.000	0.000
51	51	THR	0	0.014	0.005	11.570	0.060	0.060	0.000	0.000	0.000	0.000
52	52	LEU	0	-0.006	0.003	12.812	-0.098	-0.098	0.000	0.000	0.000	0.000
53	53	GLU	-1	-0.855	-0.944	7.621	2.649	2.649	0.000	0.000	0.000	0.000
54	54	LEU	0	0.012	-0.009	8.206	-0.006	-0.006	0.000	0.000	0.000	0.000
55	55	SER	0	-0.034	0.005	10.211	-0.264	-0.264	0.000	0.000	0.000	0.000
56	56	GLN	0	-0.020	-0.014	11.161	-0.172	-0.172	0.000	0.000	0.000	0.000
57	57	LEU	0	-0.049	-0.018	5.702	-0.314	-0.314	0.000	0.000	0.000	0.000
58	58	SER	0	0.024	-0.007	6.763	-0.362	-0.362	0.000	0.000	0.000	0.000
59	59	MET	0	-0.026	-0.005	5.433	-0.785	-0.785	0.000	0.000	0.000	0.000
60	60	LEU	0	-0.021	-0.005	2.348	-1.596	-1.964	2.981	-0.513	-2.100	-0.003
61	61	PRO	0	-0.002	-0.008	3.764	-2.256	-1.896	0.004	-0.064	-0.299	-0.001
62	62	HIS	0	0.010	0.014	6.131	-0.829	-0.829	0.000	0.000	0.000	0.000
63	63	LEU	0	0.023	0.008	2.417	-3.851	-1.879	5.575	-1.525	-6.022	0.003
64	64	ALA	0	0.008	0.011	2.232	-9.959	-5.901	3.208	-2.798	-4.469	-0.026
65	65	ASP	-1	-0.767	-0.860	3.185	-1.848	-2.183	0.024	0.745	-0.434	0.000
66	66	LEU	0	0.003	0.018	2.217	-4.663	-1.113	4.086	-1.314	-6.321	0.006
67	67	VAL	0	-0.014	0.004	2.151	-5.717	-3.324	7.591	-2.092	-7.891	0.010
68	68	SER	0	0.038	0.029	4.202	2.147	2.427	0.001	-0.048	-0.233	0.000
69	69	TYR	0	-0.098	-0.079	2.165	0.119	-0.083	3.400	-0.793	-2.405	-0.001
70	70	SER	0	0.004	-0.013	1.822	-13.950	-13.834	10.171	-4.770	-5.516	-0.031
71	71	ILE	0	0.005	0.015	3.802	4.173	4.831	0.002	-0.198	-0.463	0.000
72	72	GLN	0	-0.013	0.004	6.718	0.733	0.733	0.000	0.000	0.000	0.000
73	73	LYS	1	0.805	0.924	2.120	1.743	2.185	1.781	-0.593	-1.630	-0.001
74	74	VAL	0	0.010	0.000	4.122	-0.272	0.086	0.000	-0.072	-0.287	0.000
75	75	ILE	0	0.023	0.006	6.393	-0.853	-0.853	0.000	0.000	0.000	0.000
76	76	GLY	0	-0.011	-0.007	8.202	-0.259	-0.259	0.000	0.000	0.000	0.000
77	77	PHE	0	-0.037	-0.027	6.898	-0.238	-0.238	0.000	0.000	0.000	0.000
78	78	ALA	0	0.033	0.008	8.807	-0.406	-0.406	0.000	0.000	0.000	0.000
79	79	LYS	1	0.912	0.956	11.621	-0.818	-0.818	0.000	0.000	0.000	0.000
80	80	MET	0	-0.074	-0.024	9.498	-0.313	-0.313	0.000	0.000	0.000	0.000
81	81	ILE	0	-0.023	0.017	12.198	-0.094	-0.094	0.000	0.000	0.000	0.000
82	82	PRO	0	-0.046	-0.037	15.021	-0.114	-0.114	0.000	0.000	0.000	0.000
83	83	GLY	0	0.063	0.029	18.717	0.041	0.041	0.000	0.000	0.000	0.000
84	84	PHE	0	0.035	0.021	15.049	-0.013	-0.013	0.000	0.000	0.000	0.000
85	85	ARG	1	0.895	0.933	15.346	-0.520	-0.520	0.000	0.000	0.000	0.000
86	86	ASP	-1	-0.925	-0.950	19.680	0.387	0.387	0.000	0.000	0.000	0.000
87	87	LEU	0	-0.023	0.017	19.152	-0.031	-0.031	0.000	0.000	0.000	0.000
88	88	THR	0	0.025	-0.016	22.768	-0.036	-0.036	0.000	0.000	0.000	0.000
89	89	SER	0	-0.012	-0.030	21.491	0.036	0.036	0.000	0.000	0.000	0.000
90	90	GLU	-1	-0.907	-0.940	19.528	0.208	0.208	0.000	0.000	0.000	0.000
91	91	ASP	-1	-0.702	-0.823	18.534	0.463	0.463	0.000	0.000	0.000	0.000
92	92	GLN	0	-0.104	-0.066	17.247	0.112	0.112	0.000	0.000	0.000	0.000
93	93	ILE	0	-0.024	-0.008	14.389	0.015	0.015	0.000	0.000	0.000	0.000
94	94	VAL	0	0.036	0.015	13.986	0.063	0.063	0.000	0.000	0.000	0.000
95	95	LEU	0	0.027	0.037	14.229	0.036	0.036	0.000	0.000	0.000	0.000
96	96	LEU	0	-0.054	0.007	10.602	0.225	0.225	0.000	0.000	0.000	0.000
97	97	LYS	1	0.887	0.941	9.608	0.238	0.238	0.000	0.000	0.000	0.000
98	98	SER	0	-0.027	-0.026	9.429	-0.003	-0.003	0.000	0.000	0.000	0.000
99	99	SER	0	-0.007	-0.034	10.638	0.154	0.154	0.000	0.000	0.000	0.000
100	100	ALA	0	0.018	0.006	8.376	0.389	0.389	0.000	0.000	0.000	0.000
101	101	ILE	0	0.023	0.019	2.458	-0.410	0.731	1.331	-0.322	-2.149	-0.001
102	102	GLU	-1	-0.709	-0.826	4.541	1.543	1.744	-0.001	-0.009	-0.191	0.000
103	103	VAL	0	0.006	-0.002	6.296	0.409	0.409	0.000	0.000	0.000	0.000
104	104	ILE	0	0.005	0.013	2.181	-1.855	0.669	4.318	-1.491	-5.352	0.010
105	105	MET	0	-0.044	0.004	2.247	-2.192	0.364	2.211	-0.973	-3.795	-0.001
106	106	LEU	0	0.000	-0.004	3.653	-0.174	-0.034	0.005	0.097	-0.241	0.000
107	107	ARG	1	0.804	0.873	1.962	-26.047	-25.419	8.568	-3.296	-5.901	0.033
108	108	SER	0	-0.002	-0.009	2.234	-8.507	-4.155	6.711	-3.833	-7.231	0.009
109	109	ASN	0	-0.049	-0.045	3.279	-1.649	-1.864	0.056	1.021	-0.862	0.002
110	110	GLU	-1	-0.851	-0.917	4.023	-1.035	-0.741	-0.001	-0.026	-0.267	0.000
111	111	SER	0	0.032	0.008	1.797	-11.922	-14.579	11.598	-4.426	-4.516	0.024
112	112	PHE	0	-0.033	-0.005	4.434	-2.230	-1.877	0.001	-0.038	-0.315	0.000
113	113	THR	0	-0.013	-0.020	6.772	-0.089	-0.089	0.000	0.000	0.000	0.000
114	114	MET	0	-0.039	-0.044	10.282	-0.079	-0.079	0.000	0.000	0.000	0.000
115	115	ASP	-1	-0.869	-0.907	13.062	0.002	0.002	0.000	0.000	0.000	0.000
116	116	ASP	-1	-0.821	-0.878	10.689	-0.269	-0.269	0.000	0.000	0.000	0.000
117	117	MET	0	-0.083	-0.013	9.464	0.055	0.055	0.000	0.000	0.000	0.000
118	118	SER	0	-0.039	-0.046	6.450	-0.155	-0.155	0.000	0.000	0.000	0.000
119	119	TRP	0	0.022	-0.008	2.494	-10.391	-3.449	4.811	-2.253	-9.500	-0.020
120	120	THR	0	-0.033	-0.009	4.583	-1.301	-1.076	-0.001	-0.012	-0.212	0.000
121	121	CYS	0	-0.030	-0.001	2.802	-0.341	-2.244	6.423	-1.359	-3.161	-0.006
122	122	GLY	0	0.045	0.034	5.358	-0.395	-0.325	-0.001	-0.005	-0.064	0.000
123	123	ASN	0	-0.031	-0.025	9.056	0.038	0.038	0.000	0.000	0.000	0.000
124	124	GLN	0	-0.011	-0.011	10.449	-0.013	-0.013	0.000	0.000	0.000	0.000
125	125	ASP	-1	-0.873	-0.933	10.335	-1.469	-1.469	0.000	0.000	0.000	0.000
126	126	TYR	0	0.053	0.008	5.573	-0.107	-0.107	0.000	0.000	0.000	0.000
127	127	LYS	1	0.797	0.912	5.762	0.310	0.310	0.000	0.000	0.000	0.000
128	128	TYR	0	0.023	0.002	2.555	-2.585	0.569	1.106	-0.799	-3.460	-0.005
129	129	ARG	1	0.941	0.963	4.996	0.434	0.591	-0.001	-0.004	-0.152	0.000
130	130	VAL	0	0.060	0.016	5.574	0.021	0.021	0.000	0.000	0.000	0.000
131	131	SER	0	-0.014	-0.030	7.450	0.553	0.553	0.000	0.000	0.000	0.000
132	132	ASP	-1	-0.816	-0.888	5.188	-0.134	-0.134	0.000	0.000	0.000	0.000
133	133	VAL	0	0.008	-0.001	2.187	-3.122	-1.276	4.482	-1.235	-5.094	0.006
134	134	THR	0	0.034	0.012	3.412	4.263	5.089	0.092	-0.253	-0.664	-0.001
135	135	LYS	1	0.794	0.893	5.860	-1.285	-1.285	0.000	0.000	0.000	0.000
136	136	ALA	0	-0.045	-0.021	2.094	-3.289	-3.707	3.555	-1.100	-2.037	0.004
137	137	GLY	0	0.035	0.004	3.922	-0.257	0.100	0.007	-0.143	-0.221	0.000
138	138	PHE	0	-0.046	-0.003	2.207	-11.330	-7.632	9.903	-3.089	-10.512	-0.001
139	139	SER	0	0.085	0.022	4.598	-0.557	-0.408	0.000	-0.013	-0.136	0.000
140	140	LEU	0	0.006	-0.017	6.534	0.004	0.004	0.000	0.000	0.000	0.000
141	141	GLU	-1	-0.900	-0.934	8.756	0.687	0.687	0.000	0.000	0.000	0.000
142	142	LEU	0	-0.054	-0.012	2.450	-0.956	-0.651	1.655	-0.230	-1.730	-0.001
143	143	ILE	0	-0.019	-0.019	3.597	-1.315	-0.662	0.014	-0.073	-0.594	0.000
144	144	GLU	-1	-0.900	-0.950	5.061	0.236	0.284	-0.001	-0.001	-0.046	0.000
145	145	PRO	0	-0.005	-0.006	8.031	-0.150	-0.150	0.000	0.000	0.000	0.000
146	146	LEU	0	0.025	0.018	2.372	-1.955	-0.712	2.515	-0.532	-3.227	-0.001
147	147	ILE	0	0.025	0.012	6.007	0.070	0.070	0.000	0.000	0.000	0.000
148	148	LYS	1	0.933	0.969	8.072	-0.514	-0.514	0.000	0.000	0.000	0.000
149	149	PHE	0	0.019	0.004	5.535	-0.024	-0.024	0.000	0.000	0.000	0.000
150	150	GLN	0	0.013	0.024	3.321	0.094	0.467	0.008	-0.054	-0.327	0.000
151	151	VAL	0	0.026	0.000	8.123	0.083	0.083	0.000	0.000	0.000	0.000
152	152	GLY	0	-0.057	-0.031	11.832	-0.005	-0.005	0.000	0.000	0.000	0.000
153	153	LEU	0	-0.005	0.004	8.292	-0.068	-0.068	0.000	0.000	0.000	0.000
154	154	LYS	1	0.888	0.946	8.687	-1.322	-1.322	0.000	0.000	0.000	0.000
155	155	LYS	1	0.937	0.962	12.796	-0.566	-0.566	0.000	0.000	0.000	0.000
156	156	LEU	0	-0.079	-0.026	14.578	-0.104	-0.104	0.000	0.000	0.000	0.000
157	157	ASN	0	-0.094	-0.060	15.040	-0.059	-0.059	0.000	0.000	0.000	0.000
158	158	LEU	0	-0.016	-0.003	12.174	-0.113	-0.113	0.000	0.000	0.000	0.000
159	159	HIS	1	0.861	0.926	13.330	-0.555	-0.555	0.000	0.000	0.000	0.000
160	160	GLU	-1	-0.747	-0.863	9.276	0.385	0.385	0.000	0.000	0.000	0.000
161	161	GLU	-1	-0.792	-0.886	12.207	0.773	0.773	0.000	0.000	0.000	0.000
162	162	GLU	-1	-0.802	-0.893	14.725	0.810	0.810	0.000	0.000	0.000	0.000
163	163	HIS	0	-0.021	-0.009	6.177	0.226	0.226	0.000	0.000	0.000	0.000
164	164	VAL	0	0.018	0.004	8.724	0.339	0.339	0.000	0.000	0.000	0.000
165	165	LEU	0	-0.016	-0.015	11.004	0.039	0.039	0.000	0.000	0.000	0.000
166	166	LEU	0	-0.011	-0.005	12.362	-0.063	-0.063	0.000	0.000	0.000	0.000
167	167	MET	0	-0.018	0.013	7.082	0.554	0.554	0.000	0.000	0.000	0.000
168	168	ALA	0	0.018	0.006	10.729	-0.096	-0.096	0.000	0.000	0.000	0.000
169	169	ILE	0	-0.015	-0.011	13.298	-0.157	-0.157	0.000	0.000	0.000	0.000
170	170	CYS	0	-0.046	0.008	11.250	-0.087	-0.087	0.000	0.000	0.000	0.000
171	171	ILE	0	0.026	0.013	9.606	-0.155	-0.155	0.000	0.000	0.000	0.000
172	172	VAL	0	-0.029	-0.015	13.863	-0.204	-0.204	0.000	0.000	0.000	0.000
173	173	SER	0	-0.018	-0.021	16.675	-0.040	-0.040	0.000	0.000	0.000	0.000
174	174	PRO	0	0.027	0.012	18.691	-0.016	-0.016	0.000	0.000	0.000	0.000
175	175	ASP	-1	-0.829	-0.897	17.926	0.695	0.695	0.000	0.000	0.000	0.000
176	176	ARG	1	0.718	0.825	12.097	-1.173	-1.173	0.000	0.000	0.000	0.000
177	177	PRO	0	-0.002	-0.022	14.386	-0.053	-0.053	0.000	0.000	0.000	0.000
178	178	GLY	0	-0.018	-0.015	16.946	0.017	0.017	0.000	0.000	0.000	0.000
179	179	VAL	0	-0.036	0.003	18.847	-0.016	-0.016	0.000	0.000	0.000	0.000
180	180	GLN	0	0.008	0.000	20.501	-0.042	-0.042	0.000	0.000	0.000	0.000
181	181	ASP	-1	-0.850	-0.938	23.761	0.347	0.347	0.000	0.000	0.000	0.000
182	182	ALA	0	-0.007	-0.011	24.157	0.041	0.041	0.000	0.000	0.000	0.000
183	183	ALA	0	0.017	0.016	25.162	0.023	0.023	0.000	0.000	0.000	0.000
184	184	LEU	0	0.007	0.002	24.165	0.015	0.015	0.000	0.000	0.000	0.000
185	185	ILE	0	-0.017	-0.012	20.262	0.051	0.051	0.000	0.000	0.000	0.000
186	186	GLU	-1	-0.918	-0.959	22.255	0.512	0.512	0.000	0.000	0.000	0.000
187	187	ALA	0	-0.006	0.011	24.557	0.015	0.015	0.000	0.000	0.000	0.000
188	188	ILE	0	-0.058	-0.009	19.760	0.006	0.006	0.000	0.000	0.000	0.000
189	189	GLN	0	-0.010	-0.009	18.491	-0.029	-0.029	0.000	0.000	0.000	0.000
190	190	ASP	-1	-0.814	-0.894	21.335	0.542	0.542	0.000	0.000	0.000	0.000
191	191	ARG	1	0.829	0.922	21.080	-0.561	-0.561	0.000	0.000	0.000	0.000
192	192	LEU	0	-0.010	0.004	16.802	-0.004	-0.004	0.000	0.000	0.000	0.000
193	193	SER	0	0.021	0.011	20.157	0.048	0.048	0.000	0.000	0.000	0.000
194	194	ASN	0	-0.014	-0.021	21.884	-0.037	-0.037	0.000	0.000	0.000	0.000
195	195	THR	0	-0.039	-0.025	19.720	-0.058	-0.058	0.000	0.000	0.000	0.000
196	196	LEU	0	0.007	0.014	17.471	-0.046	-0.046	0.000	0.000	0.000	0.000
197	197	GLN	0	-0.003	-0.014	20.577	-0.019	-0.019	0.000	0.000	0.000	0.000
198	198	THR	0	-0.049	-0.046	24.038	-0.051	-0.051	0.000	0.000	0.000	0.000
199	199	TYR	0	-0.011	-0.019	18.695	-0.045	-0.045	0.000	0.000	0.000	0.000
200	200	ILE	0	-0.003	-0.009	19.933	-0.053	-0.053	0.000	0.000	0.000	0.000
201	201	ARG	1	0.848	0.929	22.583	-0.431	-0.431	0.000	0.000	0.000	0.000
202	202	CYS	0	-0.087	-0.038	25.549	-0.040	-0.040	0.000	0.000	0.000	0.000
203	203	ARG	1	0.966	0.990	21.540	-0.367	-0.367	0.000	0.000	0.000	0.000
204	204	HIS	1	0.805	0.898	17.994	-0.617	-0.617	0.000	0.000	0.000	0.000
205	205	PRO	0	0.041	0.038	22.225	0.001	0.001	0.000	0.000	0.000	0.000
206	206	PRO	0	-0.029	-0.022	23.783	0.032	0.032	0.000	0.000	0.000	0.000
207	207	PRO	0	0.076	0.034	24.277	-0.018	-0.018	0.000	0.000	0.000	0.000
208	208	GLY	0	0.008	-0.012	21.213	0.015	0.015	0.000	0.000	0.000	0.000
209	209	SER	0	0.034	0.022	21.619	0.050	0.050	0.000	0.000	0.000	0.000
210	210	HIS	1	0.929	0.962	23.139	-0.343	-0.343	0.000	0.000	0.000	0.000
211	211	LEU	0	0.004	-0.018	23.765	0.017	0.017	0.000	0.000	0.000	0.000
212	212	LEU	0	-0.009	0.019	17.963	0.017	0.017	0.000	0.000	0.000	0.000
213	213	TYR	0	0.081	0.033	19.460	0.040	0.040	0.000	0.000	0.000	0.000
214	214	ALA	0	0.032	0.018	19.777	0.048	0.048	0.000	0.000	0.000	0.000
215	215	LYS	1	0.899	0.943	17.974	-0.493	-0.493	0.000	0.000	0.000	0.000
216	216	MET	0	0.005	0.015	15.015	-0.009	-0.009	0.000	0.000	0.000	0.000
217	217	ILE	0	0.065	0.037	15.019	0.110	0.110	0.000	0.000	0.000	0.000
218	218	GLN	0	-0.015	-0.012	15.991	0.023	0.023	0.000	0.000	0.000	0.000
219	219	LYS	1	0.778	0.894	11.510	-0.910	-0.910	0.000	0.000	0.000	0.000
220	220	LEU	0	0.032	0.015	11.215	0.105	0.105	0.000	0.000	0.000	0.000
221	221	ALA	0	-0.015	-0.002	12.313	-0.033	-0.033	0.000	0.000	0.000	0.000
222	222	ASP	-1	-0.845	-0.917	10.811	0.789	0.789	0.000	0.000	0.000	0.000
223	223	LEU	0	-0.010	-0.015	6.273	-0.048	-0.048	0.000	0.000	0.000	0.000
224	224	ARG	1	0.800	0.901	8.890	-0.948	-0.948	0.000	0.000	0.000	0.000
225	225	SER	0	0.068	0.036	11.398	-0.075	-0.075	0.000	0.000	0.000	0.000
226	226	LEU	0	-0.024	-0.008	5.995	-0.019	-0.019	0.000	0.000	0.000	0.000
227	227	ASN	0	-0.020	-0.030	6.636	-0.287	-0.287	0.000	0.000	0.000	0.000
228	228	GLU	-1	-0.936	-0.958	7.968	0.244	0.244	0.000	0.000	0.000	0.000
229	229	GLU	-1	-0.881	-0.937	7.421	0.871	0.871	0.000	0.000	0.000	0.000
230	230	PHE	0	0.009	-0.006	2.231	-3.415	-2.753	7.750	-1.571	-6.842	0.004
231	231	SER	0	-0.035	-0.024	4.954	-0.649	-0.561	-0.001	-0.002	-0.085	0.000
232	232	LYS	1	0.892	0.951	6.933	-0.613	-0.613	0.000	0.000	0.000	0.000
233	233	GLN	0	0.007	0.000	5.450	0.907	0.907	0.000	0.000	0.000	0.000
234	234	TYR	0	0.038	0.005	2.492	-2.595	-0.468	1.440	-0.915	-2.651	-0.005
235	235	ARG	1	0.949	0.974	4.428	0.168	0.263	0.000	-0.019	-0.076	0.000
236	236	CYS	0	-0.010	0.000	8.033	0.014	0.014	0.000	0.000	0.000	0.000
237	237	LEU	0	-0.010	-0.002	4.735	-0.319	-0.046	-0.001	-0.013	-0.259	0.000
238	238	SER	0	-0.038	-0.025	8.062	-0.126	-0.126	0.000	0.000	0.000	0.000
239	239	PHE	0	-0.055	-0.019	9.186	-0.075	-0.075	0.000	0.000	0.000	0.000
240	240	GLN	0	0.014	0.008	10.366	0.006	0.006	0.000	0.000	0.000	0.000
241	241	PRO	0	0.034	0.004	12.247	-0.113	-0.113	0.000	0.000	0.000	0.000
242	242	GLU	-1	-0.891	-0.950	12.647	-0.214	-0.214	0.000	0.000	0.000	0.000
243	243	CYS	0	-0.038	-0.007	7.996	-0.180	-0.180	0.000	0.000	0.000	0.000
244	244	SER	0	0.016	0.001	8.630	-0.296	-0.296	0.000	0.000	0.000	0.000
245	245	MET	0	-0.012	-0.008	9.847	-0.208	-0.208	0.000	0.000	0.000	0.000
246	246	LYS	1	0.865	0.945	6.740	0.151	0.151	0.000	0.000	0.000	0.000
247	247	LEU	0	0.034	0.021	3.794	-1.373	-0.757	0.022	-0.135	-0.503	0.001
248	248	THR	0	0.045	-0.001	5.423	-0.039	-0.039	0.000	0.000	0.000	0.000
249	249	PRO	0	0.045	0.010	6.946	0.045	0.045	0.000	0.000	0.000	0.000
250	250	LEU	0	0.025	0.017	7.635	0.136	0.136	0.000	0.000	0.000	0.000
251	251	VAL	0	0.008	0.008	2.337	-0.821	-0.584	2.756	-0.617	-2.378	0.000
252	252	LEU	0	-0.012	-0.015	4.946	0.179	0.264	-0.001	-0.003	-0.081	0.000
253	253	GLU	-1	-0.937	-0.943	7.151	-0.118	-0.118	0.000	0.000	0.000	0.000
254	254	VAL	0	-0.034	-0.024	7.230	0.203	0.203	0.000	0.000	0.000	0.000
255	255	PHE	0	0.020	-0.010	2.522	-0.860	0.281	0.401	-0.329	-1.213	0.002
256	256	GLY	0	-0.060	-0.012	5.929	0.040	0.040	0.000	0.000	0.000	0.000
257	257	NME	0	-0.026	0.001	7.807	0.168	0.168	0.000	0.000	0.000	0.000
259	924	WAT	0	-0.023	-0.015	6.699	0.040	0.040	0.000	0.000	0.000	0.000
260	934	WAT	0	0.010	0.002	7.082	-0.032	-0.032	0.000	0.000	0.000	0.000
261	941	WAT	0	-0.002	0.004	6.969	0.005	0.005	0.000	0.000	0.000	0.000
262	985	WAT	0	-0.031	-0.029	6.856	0.233	0.233	0.000	0.000	0.000	0.000
263	1520	WAT	0	0.010	0.002	7.933	0.039	0.039	0.000	0.000	0.000	0.000
264	1527	WAT	0	-0.021	-0.023	7.156	0.145	0.145	0.000	0.000	0.000	0.000
265	1534	WAT	0	0.000	-0.002	7.668	0.200	0.200	0.000	0.000	0.000	0.000
266	1548	WAT	0	-0.054	-0.050	5.493	0.040	0.040	0.000	0.000	0.000	0.000
267	1625	WAT	0	-0.011	-0.019	6.832	0.084	0.084	0.000	0.000	0.000	0.000

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