FMO DATABASE

FMODB ID: 8J32Y

Calculation Name: 3A2J-A-Xray261

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	-3685731.15382
FMO2-HF: Nuclear repulsion	3579384.450177
FMO2-HF: Total energy	-106346.703643
FMO2-MP2: Total energy	-106651.719444

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.
-121.580	-79.256	83.480	-33.115	-92.687	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.
-121.58	-79.256	83.48	-33.115	-92.687	-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 : -0.017 / 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	-0.381	-0.412	40.467	-0.129	-0.129	0.000	0.000	0.000	0.000
2	2	ASP	-1	-0.797	-0.940	37.712	0.268	0.268	0.000	0.000	0.000	0.000
3	3	SER	0	0.186	0.355	33.587	0.009	0.009	0.000	0.000	0.000	0.000
4	4	LEU	0	0.059	0.023	35.167	-0.004	-0.004	0.000	0.000	0.000	0.000
5	5	ARG	1	0.918	0.957	30.122	-0.163	-0.163	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	30.829	-0.157	-0.157	0.000	0.000	0.000	0.000
8	8	LEU	0	-0.001	0.001	24.650	0.005	0.005	0.000	0.000	0.000	0.000
9	9	SER	0	0.046	0.027	28.814	-0.015	-0.015	0.000	0.000	0.000	0.000
10	10	GLU	-1	-0.853	-0.940	28.523	0.227	0.227	0.000	0.000	0.000	0.000
11	11	GLU	-1	-0.877	-0.914	27.031	0.406	0.406	0.000	0.000	0.000	0.000
12	12	GLN	0	-0.002	-0.021	25.215	0.004	0.004	0.000	0.000	0.000	0.000
13	13	GLN	0	-0.039	-0.030	23.792	0.020	0.020	0.000	0.000	0.000	0.000
14	14	ARG	1	0.985	0.997	23.435	-0.345	-0.345	0.000	0.000	0.000	0.000
15	15	ILE	0	0.012	0.017	20.461	0.018	0.018	0.000	0.000	0.000	0.000
16	16	ILE	0	0.008	0.004	18.827	0.047	0.047	0.000	0.000	0.000	0.000
17	17	ALA	0	-0.005	0.005	18.185	0.021	0.021	0.000	0.000	0.000	0.000
18	18	ILE	0	-0.004	-0.006	18.334	-0.017	-0.017	0.000	0.000	0.000	0.000
19	19	LEU	0	0.027	0.014	15.142	0.031	0.031	0.000	0.000	0.000	0.000
20	20	LEU	0	-0.015	-0.016	13.790	0.076	0.076	0.000	0.000	0.000	0.000
21	21	ASP	-1	-0.921	-0.959	13.729	0.268	0.268	0.000	0.000	0.000	0.000
22	22	ALA	0	0.011	-0.014	13.694	-0.037	-0.037	0.000	0.000	0.000	0.000
23	23	HIS	0	-0.004	0.009	6.254	0.485	0.485	0.000	0.000	0.000	0.000
24	24	HIS	1	0.847	0.913	9.098	-0.243	-0.243	0.000	0.000	0.000	0.000
25	25	LYS	1	0.886	0.962	11.248	-0.451	-0.451	0.000	0.000	0.000	0.000
26	26	THR	0	-0.043	-0.021	8.354	-0.167	-0.167	0.000	0.000	0.000	0.000
27	27	TYR	0	0.015	0.004	1.935	-10.709	-9.876	6.928	-3.124	-4.636	-0.037
28	28	ASP	-1	-0.714	-0.811	5.756	-1.540	-1.540	0.000	0.000	0.000	0.000
29	29	PRO	0	-0.010	0.002	5.537	-1.095	-1.095	0.000	0.000	0.000	0.000
30	30	THR	0	-0.085	-0.068	7.063	0.118	0.118	0.000	0.000	0.000	0.000
31	31	TYR	0	-0.029	-0.019	2.371	-2.238	-0.599	1.160	-0.876	-1.923	-0.010
32	32	SER	0	-0.008	0.001	6.132	0.184	0.184	0.000	0.000	0.000	0.000
33	33	ASP	-1	-0.776	-0.882	7.951	-0.739	-0.739	0.000	0.000	0.000	0.000
34	34	PHE	0	-0.028	-0.033	2.378	-1.746	-0.490	1.192	-0.471	-1.977	-0.002
35	35	CYS	0	-0.086	-0.032	7.956	0.024	0.024	0.000	0.000	0.000	0.000
36	36	GLN	0	-0.049	-0.037	11.167	0.203	0.203	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	0.799	0.872	7.059	0.793	0.793	0.000	0.000	0.000	0.000
39	39	PRO	0	0.035	0.006	10.006	-0.340	-0.340	0.000	0.000	0.000	0.000
40	40	PRO	0	-0.001	0.012	8.786	-0.140	-0.140	0.000	0.000	0.000	0.000
41	41	VAL	0	0.007	0.009	9.991	0.309	0.309	0.000	0.000	0.000	0.000
42	42	ARG	1	0.780	0.868	7.251	2.390	2.390	0.000	0.000	0.000	0.000
43	43	VAL	0	0.029	0.014	12.598	0.185	0.185	0.000	0.000	0.000	0.000
44	44	ASN	0	-0.043	-0.034	15.037	-0.086	-0.086	0.000	0.000	0.000	0.000
45	45	ASP	-1	-0.879	-0.964	13.273	-1.525	-1.525	0.000	0.000	0.000	0.000
46	46	GLY	0	0.041	0.036	15.530	0.138	0.138	0.000	0.000	0.000	0.000
47	47	GLY	0	-0.058	-0.035	12.992	-0.113	-0.113	0.000	0.000	0.000	0.000
48	48	GLY	0	0.033	0.012	11.839	-0.326	-0.326	0.000	0.000	0.000	0.000
49	49	SER	0	0.000	0.014	13.186	0.243	0.243	0.000	0.000	0.000	0.000
50	50	VAL	0	0.059	0.034	12.709	-0.014	-0.014	0.000	0.000	0.000	0.000
51	51	THR	0	0.016	-0.001	13.718	-0.020	-0.020	0.000	0.000	0.000	0.000
52	52	LEU	0	-0.022	-0.004	15.089	0.048	0.048	0.000	0.000	0.000	0.000
53	53	GLU	-1	-0.877	-0.951	10.163	-1.840	-1.840	0.000	0.000	0.000	0.000
54	54	LEU	0	-0.004	-0.018	10.548	-0.141	-0.141	0.000	0.000	0.000	0.000
55	55	SER	0	-0.055	-0.001	12.076	0.093	0.093	0.000	0.000	0.000	0.000
56	56	GLN	0	-0.010	-0.015	12.732	-0.050	-0.050	0.000	0.000	0.000	0.000
57	57	LEU	0	-0.039	-0.007	7.017	0.010	0.010	0.000	0.000	0.000	0.000
58	58	SER	0	0.011	0.001	7.987	-0.202	-0.202	0.000	0.000	0.000	0.000
59	59	MET	0	-0.011	0.012	6.087	0.360	0.360	0.000	0.000	0.000	0.000
60	60	LEU	0	-0.016	0.005	2.301	-1.823	-1.874	1.787	-0.318	-1.417	-0.002
61	61	PRO	0	-0.007	-0.007	3.677	-1.273	-0.835	0.009	-0.188	-0.259	-0.001
62	62	HIS	0	0.023	0.023	6.069	0.045	0.045	0.000	0.000	0.000	0.000
63	63	LEU	0	0.016	-0.002	2.293	-3.039	-0.345	2.201	-0.781	-4.114	-0.002
64	64	ALA	0	-0.004	0.006	2.496	-0.726	0.958	1.672	-1.139	-2.217	-0.004
65	65	ASP	-1	-0.770	-0.865	3.114	2.424	1.684	0.130	1.012	-0.401	0.000
66	66	LEU	0	-0.014	0.014	2.283	-3.799	-0.303	2.687	-1.145	-5.037	0.008
67	67	VAL	0	-0.007	-0.005	2.449	-4.658	-1.821	3.535	-1.437	-4.935	0.004
68	68	SER	0	0.062	0.031	4.668	0.497	0.742	-0.001	-0.010	-0.234	0.000
69	69	TYR	0	-0.077	-0.047	4.306	-0.064	0.189	-0.001	-0.012	-0.240	0.000
70	70	SER	0	-0.017	-0.018	1.888	-9.334	-10.780	8.396	-3.127	-3.823	-0.028
71	71	ILE	0	0.003	0.008	3.903	1.052	1.466	0.000	-0.146	-0.268	0.000
72	72	GLN	0	-0.045	-0.019	7.180	-0.150	-0.150	0.000	0.000	0.000	0.000
73	73	LYS	1	0.901	0.970	5.655	-0.262	-0.262	0.000	0.000	0.000	0.000
74	74	VAL	0	0.018	0.016	5.616	-0.119	-0.119	0.000	0.000	0.000	0.000
75	75	ILE	0	0.027	0.010	8.199	-0.387	-0.387	0.000	0.000	0.000	0.000
76	76	GLY	0	-0.042	-0.023	10.986	-0.210	-0.210	0.000	0.000	0.000	0.000
77	77	PHE	0	-0.001	-0.003	9.793	-0.146	-0.146	0.000	0.000	0.000	0.000
78	78	ALA	0	0.062	0.016	11.662	-0.172	-0.172	0.000	0.000	0.000	0.000
79	79	LYS	1	0.893	0.950	13.760	-1.072	-1.072	0.000	0.000	0.000	0.000
80	80	MET	0	-0.070	-0.028	14.044	-0.174	-0.174	0.000	0.000	0.000	0.000
81	81	ILE	0	-0.002	0.028	13.817	-0.080	-0.080	0.000	0.000	0.000	0.000
82	82	PRO	0	-0.036	-0.032	17.482	-0.044	-0.044	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	0.009	0.022	16.746	-0.002	-0.002	0.000	0.000	0.000	0.000
85	85	ARG	1	0.899	0.924	20.154	-0.618	-0.618	0.000	0.000	0.000	0.000
86	86	ASP	-1	-0.913	-0.939	22.323	0.525	0.525	0.000	0.000	0.000	0.000
87	87	LEU	0	-0.027	0.009	20.838	-0.021	-0.021	0.000	0.000	0.000	0.000
88	88	THR	0	0.090	0.045	24.357	0.017	0.017	0.000	0.000	0.000	0.000
89	89	SER	0	0.013	-0.014	22.376	0.038	0.038	0.000	0.000	0.000	0.000
90	90	GLU	-1	-0.952	-0.980	21.750	0.856	0.856	0.000	0.000	0.000	0.000
91	91	ASP	-1	-0.696	-0.852	21.332	0.937	0.937	0.000	0.000	0.000	0.000
92	92	GLN	0	-0.125	-0.057	18.755	0.155	0.155	0.000	0.000	0.000	0.000
93	93	ILE	0	-0.003	-0.007	16.213	0.173	0.173	0.000	0.000	0.000	0.000
94	94	VAL	0	0.039	0.038	16.228	0.243	0.243	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	-0.029	-0.003	12.329	0.210	0.210	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	-0.018	-0.001	11.444	0.361	0.361	0.000	0.000	0.000	0.000
99	99	SER	0	-0.030	-0.027	11.230	0.124	0.124	0.000	0.000	0.000	0.000
100	100	ALA	0	0.019	0.020	8.704	0.264	0.264	0.000	0.000	0.000	0.000
101	101	ILE	0	0.019	0.002	2.615	-1.183	0.246	0.346	-0.291	-1.485	-0.001
102	102	GLU	-1	-0.737	-0.844	4.721	1.576	1.745	-0.001	-0.005	-0.163	0.000
103	103	VAL	0	0.010	-0.007	6.891	-0.026	-0.026	0.000	0.000	0.000	0.000
104	104	ILE	0	-0.025	-0.006	2.167	-1.308	0.343	3.072	-0.878	-3.845	0.003
105	105	MET	0	0.004	0.010	2.312	-1.238	1.408	1.510	-0.862	-3.294	-0.001
106	106	LEU	0	0.006	0.011	3.813	-0.385	-0.194	0.002	0.043	-0.236	0.000
107	107	ARG	1	0.851	0.900	2.091	-18.500	-15.839	4.927	-2.580	-5.009	0.033
108	108	SER	0	-0.046	-0.004	2.191	-10.547	-6.666	8.900	-5.493	-7.288	0.018
109	109	ASN	0	-0.015	-0.028	2.883	1.024	-0.676	0.092	2.596	-0.988	0.002
110	110	GLU	-1	-0.884	-0.926	3.719	-1.330	-1.046	0.000	-0.055	-0.230	0.000
111	111	SER	0	0.003	0.004	1.751	-12.338	-16.845	14.056	-4.971	-4.577	0.032
112	112	PHE	0	-0.016	0.001	4.106	-1.823	-1.433	0.002	-0.051	-0.341	0.000
113	113	THR	0	0.006	0.008	6.728	-0.196	-0.196	0.000	0.000	0.000	0.000
114	114	MET	0	-0.049	-0.052	10.141	-0.128	-0.128	0.000	0.000	0.000	0.000
115	115	ASP	-1	-0.917	-0.943	12.705	-0.452	-0.452	0.000	0.000	0.000	0.000
116	116	ASP	-1	-0.815	-0.892	10.602	-1.083	-1.083	0.000	0.000	0.000	0.000
117	117	MET	0	-0.089	-0.023	9.759	-0.108	-0.108	0.000	0.000	0.000	0.000
118	118	SER	0	-0.035	-0.017	6.274	-0.397	-0.397	0.000	0.000	0.000	0.000
119	119	TRP	0	0.018	0.004	2.600	-10.971	-4.318	4.725	-2.268	-9.110	-0.017
120	120	THR	0	-0.004	0.002	4.793	-1.115	-0.947	-0.001	-0.008	-0.158	0.000
121	121	CYS	0	-0.022	0.018	2.766	-0.483	-0.787	3.102	-0.779	-2.019	0.000
122	122	GLY	0	0.058	0.029	5.514	-0.092	-0.092	0.000	0.000	0.000	0.000
123	123	ASN	0	-0.088	-0.052	9.311	-0.031	-0.031	0.000	0.000	0.000	0.000
124	124	GLN	0	-0.030	-0.005	11.938	0.039	0.039	0.000	0.000	0.000	0.000
125	125	ASP	-1	-0.852	-0.930	11.152	-1.630	-1.630	0.000	0.000	0.000	0.000
126	126	TYR	0	0.035	0.006	6.557	-0.291	-0.291	0.000	0.000	0.000	0.000
127	127	LYS	1	0.813	0.920	6.162	1.175	1.175	0.000	0.000	0.000	0.000
128	128	TYR	0	0.024	-0.002	2.784	-2.695	-0.105	0.511	-0.628	-2.473	-0.004
129	129	ARG	1	0.958	0.968	4.731	1.606	1.801	-0.001	-0.007	-0.188	0.000
130	130	VAL	0	0.072	0.016	5.055	-0.902	-0.765	-0.001	-0.001	-0.135	0.000
131	131	SER	0	0.035	0.009	7.112	-0.198	-0.198	0.000	0.000	0.000	0.000
132	132	ASP	-1	-0.835	-0.901	4.773	-3.201	-3.102	-0.001	-0.005	-0.093	0.000
133	133	VAL	0	-0.006	-0.007	2.287	-2.226	-1.369	3.246	-0.596	-3.507	-0.002
134	134	THR	0	0.026	0.008	4.814	-0.737	-0.539	-0.001	-0.011	-0.186	0.000
135	135	LYS	1	0.940	0.984	7.641	2.325	2.325	0.000	0.000	0.000	0.000
136	136	ALA	0	-0.074	-0.029	3.199	-0.358	0.087	0.048	-0.134	-0.360	0.000
137	137	GLY	0	0.022	0.001	5.058	0.074	0.170	-0.001	-0.004	-0.092	0.000
138	138	PHE	0	-0.043	-0.006	2.446	-5.869	-1.626	3.080	-1.815	-5.507	-0.015
139	139	SER	0	0.069	0.015	6.117	0.048	0.048	0.000	0.000	0.000	0.000
140	140	LEU	0	0.034	-0.023	7.123	-0.231	-0.231	0.000	0.000	0.000	0.000
141	141	GLU	-1	-0.914	-0.945	9.276	-0.272	-0.272	0.000	0.000	0.000	0.000
142	142	LEU	0	-0.029	0.003	2.523	-0.566	0.034	0.522	-0.143	-0.979	0.000
143	143	ILE	0	-0.025	-0.020	3.988	-0.294	0.017	0.001	-0.023	-0.288	0.000
144	144	GLU	-1	-0.898	-0.949	5.631	-0.850	-0.850	0.000	0.000	0.000	0.000
145	145	PRO	0	-0.015	-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	-1.486	-0.211	2.142	-0.492	-2.926	-0.001
147	147	ILE	0	0.028	0.010	6.364	0.392	0.392	0.000	0.000	0.000	0.000
148	148	LYS	1	0.943	0.976	8.139	0.379	0.379	0.000	0.000	0.000	0.000
149	149	PHE	0	-0.015	-0.013	6.397	0.124	0.124	0.000	0.000	0.000	0.000
150	150	GLN	0	-0.015	0.006	4.142	0.457	0.694	0.000	-0.031	-0.206	0.000
151	151	VAL	0	0.034	0.012	8.164	0.169	0.169	0.000	0.000	0.000	0.000
152	152	GLY	0	-0.056	-0.032	11.771	0.045	0.045	0.000	0.000	0.000	0.000
153	153	LEU	0	0.003	-0.003	8.638	-0.027	-0.027	0.000	0.000	0.000	0.000
154	154	LYS	1	0.910	0.966	8.180	-0.614	-0.614	0.000	0.000	0.000	0.000
155	155	LYS	1	0.913	0.949	12.721	-0.064	-0.064	0.000	0.000	0.000	0.000
156	156	LEU	0	-0.077	-0.028	14.865	-0.052	-0.052	0.000	0.000	0.000	0.000
157	157	ASN	0	-0.083	-0.028	14.923	-0.029	-0.029	0.000	0.000	0.000	0.000
158	158	LEU	0	0.003	0.001	12.720	-0.056	-0.056	0.000	0.000	0.000	0.000
159	159	HIS	1	0.852	0.914	13.928	-0.324	-0.324	0.000	0.000	0.000	0.000
160	160	GLU	-1	-0.755	-0.881	10.783	0.232	0.232	0.000	0.000	0.000	0.000
161	161	GLU	-1	-0.846	-0.943	13.307	0.444	0.444	0.000	0.000	0.000	0.000
162	162	GLU	-1	-0.809	-0.914	16.041	0.486	0.486	0.000	0.000	0.000	0.000
163	163	HIS	0	-0.050	-0.025	7.012	-0.081	-0.081	0.000	0.000	0.000	0.000
164	164	VAL	0	0.015	-0.002	11.045	0.244	0.244	0.000	0.000	0.000	0.000
165	165	LEU	0	-0.031	-0.020	12.800	0.088	0.088	0.000	0.000	0.000	0.000
166	166	LEU	0	-0.002	0.007	12.463	0.008	0.008	0.000	0.000	0.000	0.000
167	167	MET	0	0.012	0.032	8.274	0.426	0.426	0.000	0.000	0.000	0.000
168	168	ALA	0	0.010	0.007	11.763	0.081	0.081	0.000	0.000	0.000	0.000
169	169	ILE	0	-0.019	-0.017	14.613	-0.029	-0.029	0.000	0.000	0.000	0.000
170	170	CYS	0	-0.031	-0.002	11.975	0.063	0.063	0.000	0.000	0.000	0.000
171	171	ILE	0	-0.008	0.001	10.652	0.014	0.014	0.000	0.000	0.000	0.000
172	172	VAL	0	-0.031	-0.015	14.532	-0.044	-0.044	0.000	0.000	0.000	0.000
173	173	SER	0	-0.027	-0.015	16.927	-0.100	-0.100	0.000	0.000	0.000	0.000
174	174	PRO	0	0.054	0.023	19.265	0.053	0.053	0.000	0.000	0.000	0.000
175	175	ASP	-1	-0.872	-0.929	19.871	0.911	0.911	0.000	0.000	0.000	0.000
176	176	ARG	1	0.779	0.865	12.664	-1.625	-1.625	0.000	0.000	0.000	0.000
177	177	PRO	0	-0.003	-0.019	17.570	-0.075	-0.075	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	-0.058	-0.008	21.019	0.003	0.003	0.000	0.000	0.000	0.000
180	180	GLN	0	0.012	0.011	23.596	-0.082	-0.082	0.000	0.000	0.000	0.000
181	181	ASP	-1	-0.884	-0.940	27.065	0.519	0.519	0.000	0.000	0.000	0.000
182	182	ALA	0	-0.003	-0.017	25.559	0.029	0.029	0.000	0.000	0.000	0.000
183	183	ALA	0	0.037	0.021	26.599	0.006	0.006	0.000	0.000	0.000	0.000
184	184	LEU	0	0.020	0.017	26.189	-0.009	-0.009	0.000	0.000	0.000	0.000
185	185	ILE	0	-0.019	-0.014	21.319	0.016	0.016	0.000	0.000	0.000	0.000
186	186	GLU	-1	-0.919	-0.962	23.349	0.594	0.594	0.000	0.000	0.000	0.000
187	187	ALA	0	0.033	0.036	25.503	-0.017	-0.017	0.000	0.000	0.000	0.000
188	188	ILE	0	-0.074	-0.032	21.165	-0.018	-0.018	0.000	0.000	0.000	0.000
189	189	GLN	0	0.005	-0.001	19.397	-0.061	-0.061	0.000	0.000	0.000	0.000
190	190	ASP	-1	-0.828	-0.906	22.153	0.548	0.548	0.000	0.000	0.000	0.000
191	191	ARG	1	0.806	0.915	23.681	-0.582	-0.582	0.000	0.000	0.000	0.000
192	192	LEU	0	0.005	0.006	18.140	-0.038	-0.038	0.000	0.000	0.000	0.000
193	193	SER	0	0.013	-0.002	21.416	-0.004	-0.004	0.000	0.000	0.000	0.000
194	194	ASN	0	0.019	0.010	22.604	-0.044	-0.044	0.000	0.000	0.000	0.000
195	195	THR	0	-0.031	-0.014	22.135	-0.056	-0.056	0.000	0.000	0.000	0.000
196	196	LEU	0	0.009	0.015	18.251	-0.047	-0.047	0.000	0.000	0.000	0.000
197	197	GLN	0	-0.024	-0.021	21.632	-0.031	-0.031	0.000	0.000	0.000	0.000
198	198	THR	0	-0.068	-0.052	24.721	-0.048	-0.048	0.000	0.000	0.000	0.000
199	199	TYR	0	0.026	0.021	19.831	-0.045	-0.045	0.000	0.000	0.000	0.000
200	200	ILE	0	0.008	0.000	20.614	-0.042	-0.042	0.000	0.000	0.000	0.000
201	201	ARG	1	0.927	0.960	23.681	-0.329	-0.329	0.000	0.000	0.000	0.000
202	202	CYS	0	-0.129	-0.056	26.800	-0.030	-0.030	0.000	0.000	0.000	0.000
203	203	ARG	1	0.957	0.987	23.352	-0.251	-0.251	0.000	0.000	0.000	0.000
204	204	HIS	1	0.823	0.919	18.914	-0.323	-0.323	0.000	0.000	0.000	0.000
205	205	PRO	0	0.012	0.019	22.982	-0.004	-0.004	0.000	0.000	0.000	0.000
206	206	PRO	0	-0.027	-0.014	24.940	0.014	0.014	0.000	0.000	0.000	0.000
207	207	PRO	0	0.050	0.015	25.395	-0.009	-0.009	0.000	0.000	0.000	0.000
208	208	GLY	0	0.027	-0.001	22.510	0.010	0.010	0.000	0.000	0.000	0.000
209	209	SER	0	0.021	0.017	22.498	0.043	0.043	0.000	0.000	0.000	0.000
210	210	HIS	1	0.937	0.965	24.752	-0.159	-0.159	0.000	0.000	0.000	0.000
211	211	LEU	0	-0.010	-0.024	24.890	-0.004	-0.004	0.000	0.000	0.000	0.000
212	212	LEU	0	0.005	0.025	18.726	0.013	0.013	0.000	0.000	0.000	0.000
213	213	TYR	0	0.085	0.029	20.303	0.018	0.018	0.000	0.000	0.000	0.000
214	214	ALA	0	0.038	0.010	20.637	0.046	0.046	0.000	0.000	0.000	0.000
215	215	LYS	1	0.902	0.962	18.374	-0.253	-0.253	0.000	0.000	0.000	0.000
216	216	MET	0	0.038	0.026	15.613	-0.007	-0.007	0.000	0.000	0.000	0.000
217	217	ILE	0	0.046	0.024	16.015	0.093	0.093	0.000	0.000	0.000	0.000
218	218	GLN	0	-0.049	-0.022	16.663	0.044	0.044	0.000	0.000	0.000	0.000
219	219	LYS	1	0.861	0.927	11.929	-0.523	-0.523	0.000	0.000	0.000	0.000
220	220	LEU	0	0.019	0.014	12.031	0.104	0.104	0.000	0.000	0.000	0.000
221	221	ALA	0	0.006	0.009	13.359	0.082	0.082	0.000	0.000	0.000	0.000
222	222	ASP	-1	-0.829	-0.923	11.224	0.516	0.516	0.000	0.000	0.000	0.000
223	223	LEU	0	-0.038	-0.026	7.228	-0.030	-0.030	0.000	0.000	0.000	0.000
224	224	ARG	1	0.863	0.947	9.547	-1.004	-1.004	0.000	0.000	0.000	0.000
225	225	SER	0	0.033	0.019	11.901	0.048	0.048	0.000	0.000	0.000	0.000
226	226	LEU	0	-0.016	-0.009	5.893	-0.060	-0.060	0.000	0.000	0.000	0.000
227	227	ASN	0	-0.005	-0.023	7.641	0.344	0.344	0.000	0.000	0.000	0.000
228	228	GLU	-1	-0.958	-0.956	8.805	0.979	0.979	0.000	0.000	0.000	0.000
229	229	GLU	-1	-0.871	-0.935	7.851	0.130	0.130	0.000	0.000	0.000	0.000
230	230	PHE	0	-0.009	-0.021	2.252	-3.843	-2.771	3.393	-1.068	-3.397	0.009
231	231	SER	0	-0.016	-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	-0.529	-0.529	0.000	0.000	0.000	0.000
233	233	GLN	0	0.010	0.000	6.294	-0.516	-0.516	0.000	0.000	0.000	0.000
234	234	TYR	0	0.047	0.033	4.301	-0.648	-0.233	0.000	-0.037	-0.378	0.000
235	235	ARG	1	0.959	0.988	7.368	-1.588	-1.588	0.000	0.000	0.000	0.000
236	236	CYS	0	-0.004	0.006	10.691	-0.212	-0.212	0.000	0.000	0.000	0.000
237	237	LEU	0	0.012	0.011	4.882	-0.087	-0.087	0.000	0.000	0.000	0.000
238	238	SER	0	-0.073	-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	-0.091	-0.091	0.000	0.000	0.000	0.000
240	240	GLN	0	-0.037	-0.004	10.889	-0.145	-0.145	0.000	0.000	0.000	0.000
241	241	PRO	0	0.037	0.002	12.313	0.120	0.120	0.000	0.000	0.000	0.000
242	242	GLU	-1	-0.918	-0.965	13.436	-0.108	-0.108	0.000	0.000	0.000	0.000
243	243	CYS	0	-0.055	-0.019	7.980	-0.132	-0.132	0.000	0.000	0.000	0.000
244	244	SER	0	0.026	0.000	8.121	-0.036	-0.036	0.000	0.000	0.000	0.000
245	245	MET	0	0.011	0.021	9.335	0.131	0.131	0.000	0.000	0.000	0.000
246	246	LYS	1	0.957	0.991	6.666	0.873	0.873	0.000	0.000	0.000	0.000
247	247	LEU	0	0.000	0.015	3.537	-0.896	-0.528	0.014	-0.077	-0.305	0.000
248	248	THR	0	0.032	-0.004	5.940	-0.172	-0.172	0.000	0.000	0.000	0.000
249	249	PRO	0	0.042	0.002	8.391	0.569	0.569	0.000	0.000	0.000	0.000
250	250	LEU	0	-0.016	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	-0.108	0.314	0.009	-0.068	-0.362	0.000
252	252	LEU	0	-0.037	-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	1.439	1.439	0.000	0.000	0.000	0.000
254	254	VAL	0	-0.070	-0.043	8.198	-0.236	-0.236	0.000	0.000	0.000	0.000
255	255	PHE	0	0.007	-0.004	3.357	-0.511	0.333	0.043	-0.235	-0.653	0.002
256	256	GLY	0	-0.022	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	-0.185	-0.185	0.000	0.000	0.000	0.000
259	259	WAT	0	-0.014	-0.022	4.609	0.563	0.593	0.000	-0.001	-0.028	0.000
260	260	WAT	0	0.038	0.025	24.897	0.001	0.001	0.000	0.000	0.000	0.000
261	261	WAT	0	0.030	0.026	26.294	-0.001	-0.001	0.000	0.000	0.000	0.000
262	262	WAT	0	-0.006	-0.004	9.209	0.234	0.234	0.000	0.000	0.000	0.000
263	263	WAT	0	0.014	0.004	28.509	0.005	0.005	0.000	0.000	0.000	0.000
264	264	WAT	0	-0.028	-0.038	8.159	-0.218	-0.218	0.000	0.000	0.000	0.000
265	265	WAT	0	-0.023	-0.029	6.697	-0.213	-0.213	0.000	0.000	0.000	0.000
266	266	WAT	0	0.034	0.023	10.950	0.124	0.124	0.000	0.000	0.000	0.000
267	267	WAT	0	0.009	0.009	12.779	0.040	0.040	0.000	0.000	0.000	0.000
268	268	WAT	0	-0.022	-0.023	9.925	0.087	0.087	0.000	0.000	0.000	0.000
269	269	WAT	0	-0.006	-0.015	7.462	0.028	0.028	0.000	0.000	0.000	0.000
270	270	WAT	0	-0.040	-0.032	3.321	-1.085	-0.359	0.049	-0.375	-0.400	-0.002
271	271	WAT	0	0.038	0.019	12.866	-0.004	-0.004	0.000	0.000	0.000	0.000
272	272	WAT	0	-0.021	-0.006	16.980	-0.003	-0.003	0.000	0.000	0.000	0.000
273	273	WAT	0	-0.034	-0.040	28.858	0.007	0.007	0.000	0.000	0.000	0.000
274	274	WAT	0	-0.025	-0.025	28.770	-0.002	-0.002	0.000	0.000	0.000	0.000
275	275	WAT	0	0.018	0.010	7.144	0.285	0.285	0.000	0.000	0.000	0.000
276	276	WAT	0	-0.048	-0.048	10.317	-0.006	-0.006	0.000	0.000	0.000	0.000
277	277	WAT	0	0.031	0.017	12.018	0.039	0.039	0.000	0.000	0.000	0.000
278	278	WAT	0	-0.037	-0.022	14.910	-0.053	-0.053	0.000	0.000	0.000	0.000
279	279	WAT	0	0.006	-0.005	9.266	0.124	0.124	0.000	0.000	0.000	0.000
280	280	WAT	0	-0.011	-0.022	28.254	-0.005	-0.005	0.000	0.000	0.000	0.000
281	281	WAT	0	-0.030	-0.022	29.070	-0.006	-0.006	0.000	0.000	0.000	0.000
282	282	WAT	0	0.039	0.025	10.492	-0.108	-0.108	0.000	0.000	0.000	0.000
283	965	WAT	0	-0.011	-0.021	5.824	-0.231	-0.231	0.000	0.000	0.000	0.000
284	1025	WAT	0	-0.025	-0.026	7.100	0.045	0.045	0.000	0.000	0.000	0.000

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