FMO DATABASE

FMODB ID: GQ9N1

Calculation Name: 3A2J-A-Xray262

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: 2021-06-29

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	-3685829.651327
FMO2-HF: Nuclear repulsion	3579483.020703
FMO2-HF: Total energy	-106346.630624
FMO2-MP2: Total energy	-106651.650321

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.
-121.186	-78.668	83.358	-33.169	-92.709	0.017

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.
-121.186	-78.668	83.358	-33.169	-92.709	-0.017

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	-0.378	-0.410	40.458	-0.124	-0.124	0.000	0.000	0.000	0.000
2	2	ASP	-1	-0.799	-0.940	37.702	0.258	0.258	0.000	0.000	0.000	0.000
3	3	SER	0	0.191	0.355	33.586	0.008	0.008	0.000	0.000	0.000	0.000
4	4	LEU	0	0.054	0.022	35.155	-0.004	-0.004	0.000	0.000	0.000	0.000
5	5	ARG	1	0.916	0.956	30.101	-0.155	-0.155	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	30.817	-0.150	-0.150	0.000	0.000	0.000	0.000
8	8	LEU	0	-0.002	0.001	24.639	0.005	0.005	0.000	0.000	0.000	0.000
9	9	SER	0	0.046	0.027	28.802	-0.014	-0.014	0.000	0.000	0.000	0.000
10	10	GLU	-1	-0.852	-0.940	28.522	0.215	0.215	0.000	0.000	0.000	0.000
11	11	GLU	-1	-0.880	-0.917	27.030	0.387	0.387	0.000	0.000	0.000	0.000
12	12	GLN	0	-0.002	-0.021	25.214	0.003	0.003	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	-0.328	-0.328	0.000	0.000	0.000	0.000
15	15	ILE	0	0.013	0.017	20.461	0.016	0.016	0.000	0.000	0.000	0.000
16	16	ILE	0	0.008	0.003	18.816	0.044	0.044	0.000	0.000	0.000	0.000
17	17	ALA	0	-0.006	0.005	18.184	0.018	0.018	0.000	0.000	0.000	0.000
18	18	ILE	0	-0.003	-0.006	18.325	-0.018	-0.018	0.000	0.000	0.000	0.000
19	19	LEU	0	0.026	0.013	15.141	0.028	0.028	0.000	0.000	0.000	0.000
20	20	LEU	0	-0.015	-0.016	13.789	0.070	0.070	0.000	0.000	0.000	0.000
21	21	ASP	-1	-0.919	-0.958	13.729	0.240	0.240	0.000	0.000	0.000	0.000
22	22	ALA	0	0.009	-0.016	13.695	-0.037	-0.037	0.000	0.000	0.000	0.000
23	23	HIS	0	0.002	0.012	6.258	0.487	0.487	0.000	0.000	0.000	0.000
24	24	HIS	1	0.848	0.914	9.098	-0.214	-0.214	0.000	0.000	0.000	0.000
25	25	LYS	1	0.884	0.961	11.249	-0.418	-0.418	0.000	0.000	0.000	0.000
26	26	THR	0	-0.044	-0.021	8.353	-0.152	-0.152	0.000	0.000	0.000	0.000
27	27	TYR	0	0.020	0.008	1.937	-11.053	-10.058	6.820	-3.168	-4.647	-0.038
28	28	ASP	-1	-0.713	-0.810	5.744	-1.490	-1.490	0.000	0.000	0.000	0.000
29	29	PRO	0	-0.005	0.005	5.537	-1.074	-1.074	0.000	0.000	0.000	0.000
30	30	THR	0	-0.090	-0.069	7.062	0.147	0.147	0.000	0.000	0.000	0.000
31	31	TYR	0	-0.055	-0.038	2.374	-2.080	-0.455	1.158	-0.871	-1.913	-0.009
32	32	SER	0	-0.005	0.004	6.132	0.190	0.190	0.000	0.000	0.000	0.000
33	33	ASP	-1	-0.776	-0.872	7.951	-0.735	-0.735	0.000	0.000	0.000	0.000
34	34	PHE	0	-0.031	-0.034	2.380	-1.713	-0.453	1.188	-0.470	-1.978	-0.002
35	35	CYS	0	-0.085	-0.032	7.957	0.020	0.020	0.000	0.000	0.000	0.000
36	36	GLN	0	-0.047	-0.036	11.163	0.189	0.189	0.000	0.000	0.000	0.000
37	37	PHE	0	-0.043	-0.003	5.546	0.132	0.132	0.000	0.000	0.000	0.000
38	38	ARG	1	0.786	0.864	7.060	0.825	0.825	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	-0.005	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	0.305	0.305	0.000	0.000	0.000	0.000
42	42	ARG	1	0.779	0.866	7.253	2.249	2.249	0.000	0.000	0.000	0.000
43	43	VAL	0	0.028	0.014	12.598	0.182	0.182	0.000	0.000	0.000	0.000
44	44	ASN	0	-0.044	-0.034	15.037	-0.077	-0.077	0.000	0.000	0.000	0.000
45	45	ASP	-1	-0.880	-0.965	13.274	-1.491	-1.491	0.000	0.000	0.000	0.000
46	46	GLY	0	0.042	0.037	15.540	0.133	0.133	0.000	0.000	0.000	0.000
47	47	GLY	0	-0.057	-0.035	12.985	-0.106	-0.106	0.000	0.000	0.000	0.000
48	48	GLY	0	0.028	0.009	11.836	-0.317	-0.317	0.000	0.000	0.000	0.000
49	49	SER	0	0.003	0.016	13.183	0.239	0.239	0.000	0.000	0.000	0.000
50	50	VAL	0	0.056	0.032	12.708	-0.014	-0.014	0.000	0.000	0.000	0.000
51	51	THR	0	0.017	0.000	13.717	-0.022	-0.022	0.000	0.000	0.000	0.000
52	52	LEU	0	-0.024	-0.005	15.089	0.046	0.046	0.000	0.000	0.000	0.000
53	53	GLU	-1	-0.875	-0.950	10.162	-1.811	-1.811	0.000	0.000	0.000	0.000
54	54	LEU	0	-0.003	-0.018	10.541	-0.142	-0.142	0.000	0.000	0.000	0.000
55	55	SER	0	-0.055	-0.001	12.075	0.091	0.091	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	-0.007	7.016	0.007	0.007	0.000	0.000	0.000	0.000
58	58	SER	0	0.011	0.001	7.987	-0.206	-0.206	0.000	0.000	0.000	0.000
59	59	MET	0	-0.015	0.009	6.087	0.354	0.354	0.000	0.000	0.000	0.000
60	60	LEU	0	-0.017	0.004	2.300	-1.820	-1.872	1.787	-0.319	-1.416	-0.002
61	61	PRO	0	-0.006	-0.008	3.676	-1.316	-0.875	0.009	-0.191	-0.260	-0.001
62	62	HIS	0	0.057	0.024	6.064	0.437	0.437	0.000	0.000	0.000	0.000
63	63	LEU	0	-0.004	-0.011	2.291	-3.024	-0.327	2.205	-0.784	-4.118	-0.002
64	64	ALA	0	-0.005	0.005	2.498	-0.797	0.893	1.668	-1.142	-2.216	-0.004
65	65	ASP	-1	-0.768	-0.864	3.115	2.417	1.684	0.130	1.006	-0.403	0.000
66	66	LEU	0	-0.016	0.012	2.284	-3.822	-0.322	2.691	-1.147	-5.045	0.008
67	67	VAL	0	-0.008	-0.006	2.448	-4.719	-1.883	3.536	-1.436	-4.936	0.004
68	68	SER	0	0.061	0.031	4.668	0.483	0.728	-0.001	-0.010	-0.235	0.000
69	69	TYR	0	-0.078	-0.048	4.304	-0.064	0.188	-0.001	-0.012	-0.239	0.000
70	70	SER	0	-0.016	-0.018	1.889	-9.438	-10.861	8.387	-3.136	-3.828	-0.028
71	71	ILE	0	0.002	0.007	3.903	1.051	1.464	0.000	-0.145	-0.269	0.000
72	72	GLN	0	-0.046	-0.020	7.180	-0.139	-0.139	0.000	0.000	0.000	0.000
73	73	LYS	1	0.903	0.971	5.655	-0.206	-0.206	0.000	0.000	0.000	0.000
74	74	VAL	0	0.020	0.016	5.615	-0.115	-0.115	0.000	0.000	0.000	0.000
75	75	ILE	0	0.027	0.010	8.199	-0.373	-0.373	0.000	0.000	0.000	0.000
76	76	GLY	0	-0.047	-0.025	10.978	-0.203	-0.203	0.000	0.000	0.000	0.000
77	77	PHE	0	-0.003	-0.005	9.793	-0.142	-0.142	0.000	0.000	0.000	0.000
78	78	ALA	0	0.063	0.016	11.662	-0.165	-0.165	0.000	0.000	0.000	0.000
79	79	LYS	1	0.895	0.951	13.760	-1.028	-1.028	0.000	0.000	0.000	0.000
80	80	MET	0	-0.076	-0.030	14.039	-0.166	-0.166	0.000	0.000	0.000	0.000
81	81	ILE	0	-0.002	0.028	13.817	-0.077	-0.077	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	0.064	0.022	21.259	0.011	0.011	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	0.900	0.925	19.936	-0.596	-0.596	0.000	0.000	0.000	0.000
86	86	ASP	-1	-0.913	-0.939	22.323	0.503	0.503	0.000	0.000	0.000	0.000
87	87	LEU	0	-0.028	0.009	20.840	-0.019	-0.019	0.000	0.000	0.000	0.000
88	88	THR	0	0.091	0.045	24.357	0.016	0.016	0.000	0.000	0.000	0.000
89	89	SER	0	0.011	-0.015	22.376	0.037	0.037	0.000	0.000	0.000	0.000
90	90	GLU	-1	-0.951	-0.979	21.750	0.830	0.830	0.000	0.000	0.000	0.000
91	91	ASP	-1	-0.695	-0.852	21.332	0.908	0.908	0.000	0.000	0.000	0.000
92	92	GLN	0	-0.125	-0.057	18.755	0.150	0.150	0.000	0.000	0.000	0.000
93	93	ILE	0	-0.003	-0.007	16.212	0.167	0.167	0.000	0.000	0.000	0.000
94	94	VAL	0	0.039	0.038	16.228	0.237	0.237	0.000	0.000	0.000	0.000
95	95	LEU	0	0.000	0.017	16.600	0.165	0.165	0.000	0.000	0.000	0.000
96	96	LEU	0	-0.029	-0.003	12.328	0.203	0.203	0.000	0.000	0.000	0.000
97	97	LYS	1	0.900	0.958	12.058	-1.437	-1.437	0.000	0.000	0.000	0.000
98	98	SER	0	-0.019	-0.002	11.444	0.356	0.356	0.000	0.000	0.000	0.000
99	99	SER	0	-0.032	-0.027	11.230	0.119	0.119	0.000	0.000	0.000	0.000
100	100	ALA	0	0.022	0.020	8.704	0.247	0.247	0.000	0.000	0.000	0.000
101	101	ILE	0	0.020	0.002	2.615	-1.224	0.205	0.346	-0.291	-1.486	-0.001
102	102	GLU	-1	-0.734	-0.844	4.721	1.486	1.655	-0.001	-0.005	-0.163	0.000
103	103	VAL	0	0.000	-0.012	6.891	-0.043	-0.043	0.000	0.000	0.000	0.000
104	104	ILE	0	-0.023	-0.005	2.168	-1.374	0.278	3.066	-0.877	-3.840	0.003
105	105	MET	0	0.004	0.010	2.312	-1.331	1.315	1.511	-0.863	-3.295	-0.001
106	106	LEU	0	-0.010	0.003	3.813	-0.375	-0.185	0.002	0.043	-0.235	0.000
107	107	ARG	1	0.872	0.910	2.089	-18.009	-15.402	4.950	-2.556	-5.000	0.032
108	108	SER	0	-0.053	-0.007	2.191	-10.418	-6.542	8.925	-5.507	-7.293	0.017
109	109	ASN	0	-0.024	-0.034	2.883	1.183	-0.511	0.092	2.588	-0.985	0.002
110	110	GLU	-1	-0.876	-0.925	3.716	-1.310	-1.024	0.000	-0.056	-0.230	0.000
111	111	SER	0	-0.015	-0.010	1.751	-12.486	-16.893	13.994	-5.000	-4.586	0.033
112	112	PHE	0	-0.017	0.000	4.118	-1.825	-1.434	0.002	-0.052	-0.342	0.000
113	113	THR	0	0.017	0.017	6.728	-0.253	-0.253	0.000	0.000	0.000	0.000
114	114	MET	0	-0.050	-0.054	10.138	-0.127	-0.127	0.000	0.000	0.000	0.000
115	115	ASP	-1	-0.919	-0.942	12.705	-0.404	-0.404	0.000	0.000	0.000	0.000
116	116	ASP	-1	-0.816	-0.894	10.602	-0.984	-0.984	0.000	0.000	0.000	0.000
117	117	MET	0	-0.087	-0.021	9.758	-0.105	-0.105	0.000	0.000	0.000	0.000
118	118	SER	0	-0.033	-0.015	6.274	-0.385	-0.385	0.000	0.000	0.000	0.000
119	119	TRP	0	0.019	0.005	2.600	-10.969	-4.318	4.730	-2.264	-9.117	-0.017
120	120	THR	0	-0.004	0.003	4.791	-1.096	-0.929	-0.001	-0.008	-0.158	0.000
121	121	CYS	0	-0.027	0.014	2.765	-0.446	-0.762	3.106	-0.774	-2.016	0.001
122	122	GLY	0	0.058	0.029	5.514	-0.125	-0.125	0.000	0.000	0.000	0.000
123	123	ASN	0	-0.087	-0.053	9.310	-0.029	-0.029	0.000	0.000	0.000	0.000
124	124	GLN	0	-0.026	-0.001	11.938	0.036	0.036	0.000	0.000	0.000	0.000
125	125	ASP	-1	-0.844	-0.925	11.153	-1.544	-1.544	0.000	0.000	0.000	0.000
126	126	TYR	0	0.023	-0.001	6.557	-0.317	-0.317	0.000	0.000	0.000	0.000
127	127	LYS	1	0.822	0.925	6.162	1.096	1.096	0.000	0.000	0.000	0.000
128	128	TYR	0	0.025	0.014	2.784	-2.656	-0.105	0.510	-0.596	-2.465	-0.003
129	129	ARG	1	0.962	0.970	4.731	1.498	1.693	-0.001	-0.007	-0.187	0.000
130	130	VAL	0	0.072	0.017	5.055	-0.876	-0.739	-0.001	-0.001	-0.134	0.000
131	131	SER	0	0.036	0.010	7.112	-0.193	-0.193	0.000	0.000	0.000	0.000
132	132	ASP	-1	-0.837	-0.902	4.773	-3.059	-2.959	-0.001	-0.005	-0.093	0.000
133	133	VAL	0	-0.005	-0.006	2.287	-2.230	-1.374	3.249	-0.596	-3.509	-0.002
134	134	THR	0	0.026	0.007	4.814	-0.757	-0.558	-0.001	-0.011	-0.187	0.000
135	135	LYS	1	0.940	0.984	7.641	2.249	2.249	0.000	0.000	0.000	0.000
136	136	ALA	0	-0.072	-0.028	3.199	-0.370	0.075	0.048	-0.134	-0.359	0.000
137	137	GLY	0	0.022	0.001	5.058	0.054	0.150	-0.001	-0.004	-0.092	0.000
138	138	PHE	0	-0.042	-0.006	2.446	-5.895	-1.648	3.082	-1.819	-5.510	-0.015
139	139	SER	0	0.068	0.015	6.117	0.055	0.055	0.000	0.000	0.000	0.000
140	140	LEU	0	0.035	-0.023	7.123	-0.226	-0.226	0.000	0.000	0.000	0.000
141	141	GLU	-1	-0.913	-0.944	9.276	-0.268	-0.268	0.000	0.000	0.000	0.000
142	142	LEU	0	-0.029	0.003	2.523	-0.572	0.028	0.522	-0.143	-0.979	0.000
143	143	ILE	0	-0.025	-0.021	3.989	-0.294	0.017	0.001	-0.023	-0.288	0.000
144	144	GLU	-1	-0.899	-0.949	5.631	-0.819	-0.819	0.000	0.000	0.000	0.000
145	145	PRO	0	-0.014	-0.012	8.108	0.153	0.153	0.000	0.000	0.000	0.000
146	146	LEU	0	0.015	0.017	2.333	-1.492	-0.217	2.142	-0.491	-2.926	-0.001
147	147	ILE	0	0.028	0.010	6.368	0.386	0.386	0.000	0.000	0.000	0.000
148	148	LYS	1	0.944	0.976	8.139	0.373	0.373	0.000	0.000	0.000	0.000
149	149	PHE	0	-0.014	-0.013	6.397	0.124	0.124	0.000	0.000	0.000	0.000
150	150	GLN	0	-0.016	0.005	4.142	0.455	0.691	0.000	-0.031	-0.206	0.000
151	151	VAL	0	0.034	0.012	8.164	0.166	0.166	0.000	0.000	0.000	0.000
152	152	GLY	0	-0.055	-0.032	11.771	0.043	0.043	0.000	0.000	0.000	0.000
153	153	LEU	0	-0.002	-0.005	8.639	-0.022	-0.022	0.000	0.000	0.000	0.000
154	154	LYS	1	0.899	0.954	8.212	-0.640	-0.640	0.000	0.000	0.000	0.000
155	155	LYS	1	0.914	0.950	12.717	-0.072	-0.072	0.000	0.000	0.000	0.000
156	156	LEU	0	-0.077	-0.027	14.864	-0.050	-0.050	0.000	0.000	0.000	0.000
157	157	ASN	0	-0.078	-0.026	14.919	-0.025	-0.025	0.000	0.000	0.000	0.000
158	158	LEU	0	-0.004	-0.003	12.712	-0.048	-0.048	0.000	0.000	0.000	0.000
159	159	HIS	1	0.858	0.916	13.923	-0.307	-0.307	0.000	0.000	0.000	0.000
160	160	GLU	-1	-0.757	-0.883	10.778	0.195	0.195	0.000	0.000	0.000	0.000
161	161	GLU	-1	-0.843	-0.940	13.299	0.417	0.417	0.000	0.000	0.000	0.000
162	162	GLU	-1	-0.807	-0.912	16.031	0.464	0.464	0.000	0.000	0.000	0.000
163	163	HIS	0	-0.032	-0.008	7.810	0.087	0.087	0.000	0.000	0.000	0.000
164	164	VAL	0	0.037	0.007	11.043	0.231	0.231	0.000	0.000	0.000	0.000
165	165	LEU	0	-0.029	-0.018	12.799	0.087	0.087	0.000	0.000	0.000	0.000
166	166	LEU	0	-0.007	0.004	12.460	0.012	0.012	0.000	0.000	0.000	0.000
167	167	MET	0	0.011	0.031	8.273	0.399	0.399	0.000	0.000	0.000	0.000
168	168	ALA	0	0.012	0.008	11.762	0.079	0.079	0.000	0.000	0.000	0.000
169	169	ILE	0	-0.019	-0.017	14.613	-0.026	-0.026	0.000	0.000	0.000	0.000
170	170	CYS	0	-0.025	-0.003	11.082	0.001	0.001	0.000	0.000	0.000	0.000
171	171	ILE	0	-0.016	0.002	10.652	0.014	0.014	0.000	0.000	0.000	0.000
172	172	VAL	0	-0.030	-0.014	14.532	-0.041	-0.041	0.000	0.000	0.000	0.000
173	173	SER	0	-0.028	-0.015	16.914	-0.098	-0.098	0.000	0.000	0.000	0.000
174	174	PRO	0	0.054	0.022	19.265	0.052	0.052	0.000	0.000	0.000	0.000
175	175	ASP	-1	-0.872	-0.929	19.871	0.879	0.879	0.000	0.000	0.000	0.000
176	176	ARG	1	0.780	0.866	12.676	-1.568	-1.568	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	-0.057	-0.008	21.019	0.002	0.002	0.000	0.000	0.000	0.000
180	180	GLN	0	0.012	0.012	23.596	-0.080	-0.080	0.000	0.000	0.000	0.000
181	181	ASP	-1	-0.884	-0.940	27.065	0.500	0.500	0.000	0.000	0.000	0.000
182	182	ALA	0	-0.004	-0.018	25.559	0.027	0.027	0.000	0.000	0.000	0.000
183	183	ALA	0	0.050	0.028	26.599	0.007	0.007	0.000	0.000	0.000	0.000
184	184	LEU	0	0.029	0.027	26.188	-0.009	-0.009	0.000	0.000	0.000	0.000
185	185	ILE	0	-0.020	-0.014	21.320	0.015	0.015	0.000	0.000	0.000	0.000
186	186	GLU	-1	-0.921	-0.961	23.349	0.570	0.570	0.000	0.000	0.000	0.000
187	187	ALA	0	0.011	0.025	25.503	-0.018	-0.018	0.000	0.000	0.000	0.000
188	188	ILE	0	-0.066	-0.027	21.166	-0.019	-0.019	0.000	0.000	0.000	0.000
189	189	GLN	0	0.005	0.000	19.398	-0.060	-0.060	0.000	0.000	0.000	0.000
190	190	ASP	-1	-0.830	-0.909	22.153	0.525	0.525	0.000	0.000	0.000	0.000
191	191	ARG	1	0.811	0.917	23.680	-0.557	-0.557	0.000	0.000	0.000	0.000
192	192	LEU	0	0.007	0.008	18.140	-0.037	-0.037	0.000	0.000	0.000	0.000
193	193	SER	0	0.012	-0.002	21.414	-0.004	-0.004	0.000	0.000	0.000	0.000
194	194	ASN	0	0.019	0.009	22.603	-0.042	-0.042	0.000	0.000	0.000	0.000
195	195	THR	0	-0.029	-0.013	22.134	-0.053	-0.053	0.000	0.000	0.000	0.000
196	196	LEU	0	0.008	0.015	18.252	-0.046	-0.046	0.000	0.000	0.000	0.000
197	197	GLN	0	-0.024	-0.021	21.631	-0.029	-0.029	0.000	0.000	0.000	0.000
198	198	THR	0	-0.068	-0.052	24.720	-0.046	-0.046	0.000	0.000	0.000	0.000
199	199	TYR	0	0.029	0.022	19.819	-0.042	-0.042	0.000	0.000	0.000	0.000
200	200	ILE	0	0.008	0.000	20.613	-0.041	-0.041	0.000	0.000	0.000	0.000
201	201	ARG	1	0.927	0.960	23.670	-0.315	-0.315	0.000	0.000	0.000	0.000
202	202	CYS	0	-0.129	-0.056	26.795	-0.029	-0.029	0.000	0.000	0.000	0.000
203	203	ARG	1	0.953	0.985	23.343	-0.239	-0.239	0.000	0.000	0.000	0.000
204	204	HIS	1	0.822	0.918	18.900	-0.307	-0.307	0.000	0.000	0.000	0.000
205	205	PRO	0	0.011	0.020	22.979	-0.003	-0.003	0.000	0.000	0.000	0.000
206	206	PRO	0	-0.022	-0.011	24.935	0.014	0.014	0.000	0.000	0.000	0.000
207	207	PRO	0	0.050	0.014	25.392	-0.009	-0.009	0.000	0.000	0.000	0.000
208	208	GLY	0	0.026	-0.002	22.503	0.010	0.010	0.000	0.000	0.000	0.000
209	209	SER	0	0.022	0.018	22.491	0.041	0.041	0.000	0.000	0.000	0.000
210	210	HIS	1	0.935	0.964	24.744	-0.153	-0.153	0.000	0.000	0.000	0.000
211	211	LEU	0	-0.012	-0.027	24.889	-0.003	-0.003	0.000	0.000	0.000	0.000
212	212	LEU	0	0.007	0.026	18.717	0.013	0.013	0.000	0.000	0.000	0.000
213	213	TYR	0	0.088	0.031	20.303	0.018	0.018	0.000	0.000	0.000	0.000
214	214	ALA	0	0.040	0.012	20.637	0.044	0.044	0.000	0.000	0.000	0.000
215	215	LYS	1	0.902	0.961	18.374	-0.244	-0.244	0.000	0.000	0.000	0.000
216	216	MET	0	0.036	0.024	15.612	-0.005	-0.005	0.000	0.000	0.000	0.000
217	217	ILE	0	0.046	0.025	16.015	0.089	0.089	0.000	0.000	0.000	0.000
218	218	GLN	0	-0.048	-0.021	16.664	0.043	0.043	0.000	0.000	0.000	0.000
219	219	LYS	1	0.859	0.925	11.930	-0.501	-0.501	0.000	0.000	0.000	0.000
220	220	LEU	0	0.020	0.014	12.031	0.098	0.098	0.000	0.000	0.000	0.000
221	221	ALA	0	0.008	0.010	13.359	0.080	0.080	0.000	0.000	0.000	0.000
222	222	ASP	-1	-0.829	-0.923	11.224	0.494	0.494	0.000	0.000	0.000	0.000
223	223	LEU	0	-0.039	-0.027	7.228	-0.030	-0.030	0.000	0.000	0.000	0.000
224	224	ARG	1	0.868	0.948	9.547	-0.971	-0.971	0.000	0.000	0.000	0.000
225	225	SER	0	0.031	0.018	11.901	0.049	0.049	0.000	0.000	0.000	0.000
226	226	LEU	0	-0.017	-0.010	5.893	-0.058	-0.058	0.000	0.000	0.000	0.000
227	227	ASN	0	-0.006	-0.023	7.641	0.340	0.340	0.000	0.000	0.000	0.000
228	228	GLU	-1	-0.958	-0.956	8.805	0.957	0.957	0.000	0.000	0.000	0.000
229	229	GLU	-1	-0.872	-0.936	7.851	0.119	0.119	0.000	0.000	0.000	0.000
230	230	PHE	0	-0.008	-0.021	2.252	-3.849	-2.777	3.394	-1.068	-3.398	0.009
231	231	SER	0	-0.015	-0.025	6.308	0.563	0.563	0.000	0.000	0.000	0.000
232	232	LYS	1	0.880	0.938	9.400	-0.511	-0.511	0.000	0.000	0.000	0.000
233	233	GLN	0	0.009	-0.001	6.294	-0.511	-0.511	0.000	0.000	0.000	0.000
234	234	TYR	0	0.046	0.033	4.301	-0.665	-0.250	0.000	-0.036	-0.379	0.000
235	235	ARG	1	0.959	0.987	7.368	-1.555	-1.555	0.000	0.000	0.000	0.000
236	236	CYS	0	-0.005	0.006	10.689	-0.208	-0.208	0.000	0.000	0.000	0.000
237	237	LEU	0	0.012	0.011	4.881	-0.086	-0.086	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	-0.013	10.371	-0.089	-0.089	0.000	0.000	0.000	0.000
240	240	GLN	0	-0.037	-0.004	10.888	-0.140	-0.140	0.000	0.000	0.000	0.000
241	241	PRO	0	0.038	0.002	12.313	0.117	0.117	0.000	0.000	0.000	0.000
242	242	GLU	-1	-0.918	-0.964	13.436	-0.115	-0.115	0.000	0.000	0.000	0.000
243	243	CYS	0	-0.055	-0.020	7.980	-0.133	-0.133	0.000	0.000	0.000	0.000
244	244	SER	0	0.026	0.000	8.121	-0.039	-0.039	0.000	0.000	0.000	0.000
245	245	MET	0	0.012	0.022	9.335	0.129	0.129	0.000	0.000	0.000	0.000
246	246	LYS	1	0.956	0.991	6.666	0.881	0.881	0.000	0.000	0.000	0.000
247	247	LEU	0	0.000	0.016	3.538	-0.898	-0.530	0.014	-0.077	-0.305	0.000
248	248	THR	0	0.032	-0.004	5.942	-0.163	-0.163	0.000	0.000	0.000	0.000
249	249	PRO	0	0.044	0.003	8.391	0.566	0.566	0.000	0.000	0.000	0.000
250	250	LEU	0	-0.015	0.008	9.482	0.060	0.060	0.000	0.000	0.000	0.000
251	251	VAL	0	0.007	-0.003	3.838	-0.108	0.314	0.009	-0.068	-0.362	0.000
252	252	LEU	0	-0.037	-0.024	6.552	0.458	0.458	0.000	0.000	0.000	0.000
253	253	GLU	-1	-0.942	-0.958	8.819	1.403	1.403	0.000	0.000	0.000	0.000
254	254	VAL	0	-0.070	-0.044	8.198	-0.233	-0.233	0.000	0.000	0.000	0.000
255	255	PHE	0	0.007	-0.005	3.357	-0.518	0.327	0.043	-0.234	-0.653	0.002
256	256	GLY	0	-0.023	0.005	8.154	-0.358	-0.358	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	-0.037	-0.039	4.730	0.393	0.419	0.000	-0.001	-0.026	0.000
260	260	WAT	0	0.036	0.024	24.897	0.003	0.003	0.000	0.000	0.000	0.000
261	261	WAT	0	0.029	0.025	26.303	-0.001	-0.001	0.000	0.000	0.000	0.000
262	262	WAT	0	-0.006	-0.003	9.209	0.225	0.225	0.000	0.000	0.000	0.000
263	263	WAT	0	0.016	0.005	28.575	0.003	0.003	0.000	0.000	0.000	0.000
264	264	WAT	0	-0.029	-0.038	8.158	-0.217	-0.217	0.000	0.000	0.000	0.000
265	265	WAT	0	-0.022	-0.028	6.686	-0.208	-0.208	0.000	0.000	0.000	0.000
266	266	WAT	0	0.034	0.023	10.951	0.116	0.116	0.000	0.000	0.000	0.000
267	267	WAT	0	-0.001	-0.005	12.656	0.048	0.048	0.000	0.000	0.000	0.000
268	268	WAT	0	-0.025	-0.024	9.939	0.079	0.079	0.000	0.000	0.000	0.000
269	269	WAT	0	-0.009	-0.016	7.462	0.027	0.027	0.000	0.000	0.000	0.000
270	270	WAT	0	-0.042	-0.034	3.287	-1.057	-0.328	0.050	-0.377	-0.402	-0.002
271	271	WAT	0	0.040	0.019	12.810	0.011	0.011	0.000	0.000	0.000	0.000
272	272	WAT	0	-0.020	-0.005	16.980	-0.002	-0.002	0.000	0.000	0.000	0.000
273	273	WAT	0	-0.034	-0.038	28.906	0.008	0.008	0.000	0.000	0.000	0.000
274	274	WAT	0	-0.025	-0.025	28.760	-0.001	-0.001	0.000	0.000	0.000	0.000
275	275	WAT	0	0.020	0.012	7.144	0.280	0.280	0.000	0.000	0.000	0.000
276	276	WAT	0	-0.049	-0.050	10.392	-0.010	-0.010	0.000	0.000	0.000	0.000
277	277	WAT	0	0.026	0.015	12.088	0.035	0.035	0.000	0.000	0.000	0.000
278	278	WAT	0	-0.028	-0.017	14.943	-0.054	-0.054	0.000	0.000	0.000	0.000
279	279	WAT	0	0.006	-0.005	9.264	0.117	0.117	0.000	0.000	0.000	0.000
280	280	WAT	0	-0.012	-0.023	28.254	-0.005	-0.005	0.000	0.000	0.000	0.000
281	281	WAT	0	-0.035	-0.033	29.280	-0.012	-0.012	0.000	0.000	0.000	0.000
282	282	WAT	0	0.038	0.025	10.492	-0.090	-0.090	0.000	0.000	0.000	0.000
283	1025	WAT	0	0.004	-0.001	7.042	0.039	0.039	0.000	0.000	0.000	0.000
284	1041	WAT	0	-0.016	-0.023	6.010	-0.249	-0.249	0.000	0.000	0.000	0.000

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