FMO DATABASE

FMODB ID: LL8J9

Calculation Name: 3A2J-A-Xray257

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: 2021-06-28

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

DOI:

Apendix: None

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
LigandResidueName	MOL
LigandFragmentNumber	258
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3685733.727825
FMO2-HF: Nuclear repulsion	3579387.163879
FMO2-HF: Total energy	-106346.563947
FMO2-MP2: Total energy	-106651.574641

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.
-122.378	-79.758	83.367	-33.263	-92.721	0.019

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.
-122.378	-79.758	83.367	-33.263	-92.721	-0.019

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	-0.377	-0.409	40.461	-0.123	-0.123	0.000	0.000	0.000	0.000
2	2	ASP	-1	-0.798	-0.941	37.687	0.255	0.255	0.000	0.000	0.000	0.000
3	3	SER	0	0.182	0.353	33.586	0.009	0.009	0.000	0.000	0.000	0.000
4	4	LEU	0	0.060	0.024	35.158	-0.004	-0.004	0.000	0.000	0.000	0.000
5	5	ARG	1	0.916	0.957	30.276	-0.151	-0.151	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	0.986	30.819	-0.150	-0.150	0.000	0.000	0.000	0.000
8	8	LEU	0	-0.001	0.001	24.643	0.005	0.005	0.000	0.000	0.000	0.000
9	9	SER	0	0.045	0.027	28.805	-0.015	-0.015	0.000	0.000	0.000	0.000
10	10	GLU	-1	-0.852	-0.940	28.522	0.219	0.219	0.000	0.000	0.000	0.000
11	11	GLU	-1	-0.880	-0.919	27.030	0.397	0.397	0.000	0.000	0.000	0.000
12	12	GLN	0	-0.001	-0.020	25.214	0.004	0.004	0.000	0.000	0.000	0.000
13	13	GLN	0	-0.039	-0.029	23.791	0.019	0.019	0.000	0.000	0.000	0.000
14	14	ARG	1	0.985	0.996	23.434	-0.338	-0.338	0.000	0.000	0.000	0.000
15	15	ILE	0	0.012	0.017	20.462	0.017	0.017	0.000	0.000	0.000	0.000
16	16	ILE	0	0.008	0.003	18.819	0.045	0.045	0.000	0.000	0.000	0.000
17	17	ALA	0	-0.004	0.006	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	0.025	0.013	15.143	0.031	0.031	0.000	0.000	0.000	0.000
20	20	LEU	0	-0.015	-0.017	13.789	0.073	0.073	0.000	0.000	0.000	0.000
21	21	ASP	-1	-0.919	-0.957	13.729	0.250	0.250	0.000	0.000	0.000	0.000
22	22	ALA	0	0.011	-0.014	13.695	-0.036	-0.036	0.000	0.000	0.000	0.000
23	23	HIS	0	-0.012	0.006	6.292	-0.208	-0.208	0.000	0.000	0.000	0.000
24	24	HIS	1	0.866	0.922	9.098	-0.198	-0.198	0.000	0.000	0.000	0.000
25	25	LYS	1	0.887	0.963	11.248	-0.433	-0.433	0.000	0.000	0.000	0.000
26	26	THR	0	-0.043	-0.022	8.361	-0.160	-0.160	0.000	0.000	0.000	0.000
27	27	TYR	0	0.021	0.007	1.938	-11.051	-9.983	6.804	-3.205	-4.666	-0.039
28	28	ASP	-1	-0.713	-0.807	5.753	-1.545	-1.545	0.000	0.000	0.000	0.000
29	29	PRO	0	-0.002	0.007	5.537	-1.100	-1.100	0.000	0.000	0.000	0.000
30	30	THR	0	-0.089	-0.070	7.062	0.131	0.131	0.000	0.000	0.000	0.000
31	31	TYR	0	-0.026	-0.018	2.371	-2.212	-0.578	1.160	-0.876	-1.919	-0.010
32	32	SER	0	-0.003	0.003	6.132	0.210	0.210	0.000	0.000	0.000	0.000
33	33	ASP	-1	-0.789	-0.880	7.950	-0.714	-0.714	0.000	0.000	0.000	0.000
34	34	PHE	0	-0.022	-0.029	2.379	-1.716	-0.460	1.188	-0.468	-1.975	-0.002
35	35	CYS	0	-0.061	-0.023	7.957	0.012	0.012	0.000	0.000	0.000	0.000
36	36	GLN	0	-0.067	-0.041	11.160	0.213	0.213	0.000	0.000	0.000	0.000
37	37	PHE	0	-0.040	-0.003	5.547	0.152	0.152	0.000	0.000	0.000	0.000
38	38	ARG	1	0.797	0.871	7.058	0.732	0.732	0.000	0.000	0.000	0.000
39	39	PRO	0	0.037	0.007	10.007	-0.335	-0.335	0.000	0.000	0.000	0.000
40	40	PRO	0	0.000	0.013	8.786	-0.139	-0.139	0.000	0.000	0.000	0.000
41	41	VAL	0	0.006	0.009	9.990	0.303	0.303	0.000	0.000	0.000	0.000
42	42	ARG	1	0.783	0.868	7.249	2.371	2.371	0.000	0.000	0.000	0.000
43	43	VAL	0	0.027	0.014	12.598	0.184	0.184	0.000	0.000	0.000	0.000
44	44	ASN	0	-0.043	-0.034	15.037	-0.084	-0.084	0.000	0.000	0.000	0.000
45	45	ASP	-1	-0.878	-0.965	13.274	-1.510	-1.510	0.000	0.000	0.000	0.000
46	46	GLY	0	0.038	0.036	15.551	0.136	0.136	0.000	0.000	0.000	0.000
47	47	GLY	0	-0.054	-0.033	12.982	-0.111	-0.111	0.000	0.000	0.000	0.000
48	48	GLY	0	0.029	0.009	11.835	-0.324	-0.324	0.000	0.000	0.000	0.000
49	49	SER	0	0.002	0.015	13.184	0.242	0.242	0.000	0.000	0.000	0.000
50	50	VAL	0	0.055	0.031	12.709	-0.010	-0.010	0.000	0.000	0.000	0.000
51	51	THR	0	0.018	0.001	13.717	-0.020	-0.020	0.000	0.000	0.000	0.000
52	52	LEU	0	-0.023	-0.005	15.089	0.049	0.049	0.000	0.000	0.000	0.000
53	53	GLU	-1	-0.875	-0.950	10.162	-1.819	-1.819	0.000	0.000	0.000	0.000
54	54	LEU	0	-0.003	-0.018	10.547	-0.137	-0.137	0.000	0.000	0.000	0.000
55	55	SER	0	-0.055	-0.001	12.075	0.094	0.094	0.000	0.000	0.000	0.000
56	56	GLN	0	-0.010	-0.015	12.731	-0.048	-0.048	0.000	0.000	0.000	0.000
57	57	LEU	0	-0.039	-0.007	7.016	0.013	0.013	0.000	0.000	0.000	0.000
58	58	SER	0	0.010	0.001	7.986	-0.197	-0.197	0.000	0.000	0.000	0.000
59	59	MET	0	-0.012	0.011	6.087	0.362	0.362	0.000	0.000	0.000	0.000
60	60	LEU	0	-0.015	0.005	2.300	-1.802	-1.855	1.788	-0.318	-1.417	-0.002
61	61	PRO	0	-0.006	-0.007	3.677	-1.254	-0.817	0.009	-0.188	-0.259	-0.001
62	62	HIS	0	0.022	0.023	6.070	0.054	0.054	0.000	0.000	0.000	0.000
63	63	LEU	0	0.016	-0.001	2.293	-3.026	-0.332	2.202	-0.781	-4.115	-0.002
64	64	ALA	0	-0.004	0.006	2.498	-0.686	1.000	1.669	-1.138	-2.217	-0.004
65	65	ASP	-1	-0.771	-0.865	3.115	2.480	1.741	0.129	1.011	-0.401	0.000
66	66	LEU	0	-0.013	0.014	2.284	-3.807	-0.301	2.680	-1.150	-5.035	0.008
67	67	VAL	0	-0.006	-0.005	2.449	-4.622	-1.783	3.535	-1.439	-4.935	0.004
68	68	SER	0	0.062	0.031	4.668	0.475	0.720	-0.001	-0.010	-0.234	0.000
69	69	TYR	0	-0.076	-0.046	4.305	-0.076	0.177	-0.001	-0.012	-0.240	0.000
70	70	SER	0	-0.015	-0.018	1.890	-9.199	-10.681	8.389	-3.099	-3.809	-0.027
71	71	ILE	0	0.003	0.007	3.905	1.013	1.425	0.000	-0.144	-0.268	0.000
72	72	GLN	0	-0.045	-0.019	7.182	-0.175	-0.175	0.000	0.000	0.000	0.000
73	73	LYS	1	0.902	0.970	5.658	-0.292	-0.292	0.000	0.000	0.000	0.000
74	74	VAL	0	0.014	0.013	5.616	-0.139	-0.139	0.000	0.000	0.000	0.000
75	75	ILE	0	0.030	0.011	8.199	-0.395	-0.395	0.000	0.000	0.000	0.000
76	76	GLY	0	-0.045	-0.024	10.986	-0.216	-0.216	0.000	0.000	0.000	0.000
77	77	PHE	0	-0.007	-0.005	9.793	-0.153	-0.153	0.000	0.000	0.000	0.000
78	78	ALA	0	0.062	0.016	11.662	-0.173	-0.173	0.000	0.000	0.000	0.000
79	79	LYS	1	0.896	0.951	13.760	-1.077	-1.077	0.000	0.000	0.000	0.000
80	80	MET	0	-0.074	-0.028	14.040	-0.173	-0.173	0.000	0.000	0.000	0.000
81	81	ILE	0	-0.003	0.027	13.817	-0.081	-0.081	0.000	0.000	0.000	0.000
82	82	PRO	0	-0.035	-0.032	17.482	-0.042	-0.042	0.000	0.000	0.000	0.000
83	83	GLY	0	0.065	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	-0.001	-0.001	0.000	0.000	0.000	0.000
85	85	ARG	1	0.902	0.926	20.028	-0.621	-0.621	0.000	0.000	0.000	0.000
86	86	ASP	-1	-0.914	-0.940	22.323	0.523	0.523	0.000	0.000	0.000	0.000
87	87	LEU	0	-0.028	0.009	20.839	-0.020	-0.020	0.000	0.000	0.000	0.000
88	88	THR	0	0.091	0.045	24.356	0.018	0.018	0.000	0.000	0.000	0.000
89	89	SER	0	0.011	-0.015	22.378	0.039	0.039	0.000	0.000	0.000	0.000
90	90	GLU	-1	-0.951	-0.979	21.752	0.862	0.862	0.000	0.000	0.000	0.000
91	91	ASP	-1	-0.695	-0.852	21.332	0.941	0.941	0.000	0.000	0.000	0.000
92	92	GLN	0	-0.125	-0.057	18.755	0.156	0.156	0.000	0.000	0.000	0.000
93	93	ILE	0	-0.003	-0.007	16.213	0.174	0.174	0.000	0.000	0.000	0.000
94	94	VAL	0	0.039	0.038	16.228	0.245	0.245	0.000	0.000	0.000	0.000
95	95	LEU	0	0.000	0.017	16.600	0.171	0.171	0.000	0.000	0.000	0.000
96	96	LEU	0	-0.030	-0.003	12.331	0.211	0.211	0.000	0.000	0.000	0.000
97	97	LYS	1	0.900	0.958	12.058	-1.486	-1.486	0.000	0.000	0.000	0.000
98	98	SER	0	-0.018	-0.001	11.444	0.363	0.363	0.000	0.000	0.000	0.000
99	99	SER	0	-0.031	-0.028	11.229	0.123	0.123	0.000	0.000	0.000	0.000
100	100	ALA	0	0.019	0.019	8.704	0.259	0.259	0.000	0.000	0.000	0.000
101	101	ILE	0	0.020	0.002	2.615	-1.182	0.247	0.346	-0.291	-1.485	-0.001
102	102	GLU	-1	-0.736	-0.844	4.721	1.570	1.738	-0.001	-0.005	-0.163	0.000
103	103	VAL	0	0.006	-0.009	6.891	-0.049	-0.049	0.000	0.000	0.000	0.000
104	104	ILE	0	-0.025	-0.006	2.168	-1.378	0.279	3.071	-0.880	-3.848	0.004
105	105	MET	0	0.004	0.010	2.312	-1.358	1.286	1.511	-0.861	-3.294	-0.001
106	106	LEU	0	-0.007	0.004	3.813	-0.446	-0.255	0.002	0.043	-0.236	0.000
107	107	ARG	1	0.864	0.907	2.087	-18.633	-15.938	4.959	-2.619	-5.035	0.033
108	108	SER	0	-0.053	-0.007	2.192	-10.489	-6.591	8.915	-5.517	-7.297	0.017
109	109	ASN	0	-0.028	-0.036	2.883	1.074	-0.612	0.093	2.580	-0.987	0.002
110	110	GLU	-1	-0.929	-0.958	3.717	-1.448	-1.162	0.000	-0.057	-0.229	0.000
111	111	SER	0	-0.003	0.002	1.751	-12.232	-16.731	14.044	-4.978	-4.566	0.032
112	112	PHE	0	-0.019	-0.001	4.117	-1.788	-1.399	0.002	-0.051	-0.341	0.000
113	113	THR	0	0.006	0.008	6.729	-0.191	-0.191	0.000	0.000	0.000	0.000
114	114	MET	0	-0.051	-0.053	10.140	-0.123	-0.123	0.000	0.000	0.000	0.000
115	115	ASP	-1	-0.919	-0.943	12.705	-0.478	-0.478	0.000	0.000	0.000	0.000
116	116	ASP	-1	-0.815	-0.892	10.602	-1.102	-1.102	0.000	0.000	0.000	0.000
117	117	MET	0	-0.089	-0.024	9.759	-0.107	-0.107	0.000	0.000	0.000	0.000
118	118	SER	0	-0.037	-0.018	6.273	-0.394	-0.394	0.000	0.000	0.000	0.000
119	119	TRP	0	0.018	0.004	2.600	-10.984	-4.331	4.725	-2.269	-9.109	-0.017
120	120	THR	0	-0.004	0.002	4.792	-1.089	-0.922	-0.001	-0.008	-0.158	0.000
121	121	CYS	0	-0.021	0.019	2.766	-0.493	-0.791	3.097	-0.779	-2.019	0.000
122	122	GLY	0	0.056	0.028	5.514	-0.080	-0.080	0.000	0.000	0.000	0.000
123	123	ASN	0	-0.088	-0.053	9.310	-0.025	-0.025	0.000	0.000	0.000	0.000
124	124	GLN	0	-0.031	-0.004	11.938	0.037	0.037	0.000	0.000	0.000	0.000
125	125	ASP	-1	-0.849	-0.928	11.152	-1.616	-1.616	0.000	0.000	0.000	0.000
126	126	TYR	0	0.033	0.005	6.556	-0.285	-0.285	0.000	0.000	0.000	0.000
127	127	LYS	1	0.816	0.922	6.162	1.184	1.184	0.000	0.000	0.000	0.000
128	128	TYR	0	0.023	-0.003	2.784	-2.687	-0.097	0.511	-0.628	-2.472	-0.004
129	129	ARG	1	0.961	0.971	4.731	1.591	1.787	-0.001	-0.007	-0.188	0.000
130	130	VAL	0	0.070	0.015	5.055	-0.890	-0.753	-0.001	-0.001	-0.135	0.000
131	131	SER	0	0.036	0.011	7.112	-0.190	-0.190	0.000	0.000	0.000	0.000
132	132	ASP	-1	-0.837	-0.902	4.773	-3.175	-3.076	-0.001	-0.005	-0.093	0.000
133	133	VAL	0	-0.005	-0.006	2.287	-2.217	-1.360	3.249	-0.597	-3.508	-0.002
134	134	THR	0	0.026	0.008	4.814	-0.733	-0.535	-0.001	-0.011	-0.186	0.000
135	135	LYS	1	0.939	0.984	7.641	2.307	2.307	0.000	0.000	0.000	0.000
136	136	ALA	0	-0.074	-0.029	3.198	-0.354	0.092	0.049	-0.134	-0.360	0.000
137	137	GLY	0	0.020	0.000	5.058	0.079	0.175	-0.001	-0.004	-0.091	0.000
138	138	PHE	0	-0.039	-0.005	2.446	-5.898	-1.651	3.085	-1.820	-5.513	-0.015
139	139	SER	0	0.082	0.023	6.116	-0.027	-0.027	0.000	0.000	0.000	0.000
140	140	LEU	0	0.028	-0.022	7.123	-0.226	-0.226	0.000	0.000	0.000	0.000
141	141	GLU	-1	-0.929	-0.952	9.276	-0.265	-0.265	0.000	0.000	0.000	0.000
142	142	LEU	0	-0.008	0.013	2.523	-0.563	0.037	0.522	-0.142	-0.980	0.000
143	143	ILE	0	-0.028	-0.022	3.988	-0.298	0.013	0.001	-0.023	-0.288	0.000
144	144	GLU	-1	-0.900	-0.950	5.631	-0.854	-0.854	0.000	0.000	0.000	0.000
145	145	PRO	0	-0.016	-0.013	8.107	0.149	0.149	0.000	0.000	0.000	0.000
146	146	LEU	0	0.015	0.017	2.332	-1.488	-0.212	2.144	-0.493	-2.926	-0.001
147	147	ILE	0	0.028	0.010	6.364	0.382	0.382	0.000	0.000	0.000	0.000
148	148	LYS	1	0.944	0.977	8.139	0.386	0.386	0.000	0.000	0.000	0.000
149	149	PHE	0	-0.015	-0.014	6.396	0.125	0.125	0.000	0.000	0.000	0.000
150	150	GLN	0	-0.015	0.006	4.137	0.431	0.668	0.000	-0.031	-0.206	0.000
151	151	VAL	0	0.034	0.013	8.164	0.164	0.164	0.000	0.000	0.000	0.000
152	152	GLY	0	-0.056	-0.032	11.771	0.046	0.046	0.000	0.000	0.000	0.000
153	153	LEU	0	-0.003	-0.006	8.639	-0.018	-0.018	0.000	0.000	0.000	0.000
154	154	LYS	1	0.911	0.966	8.183	-0.520	-0.520	0.000	0.000	0.000	0.000
155	155	LYS	1	0.913	0.950	12.719	-0.036	-0.036	0.000	0.000	0.000	0.000
156	156	LEU	0	-0.078	-0.028	14.865	-0.045	-0.045	0.000	0.000	0.000	0.000
157	157	ASN	0	-0.079	-0.026	14.922	-0.026	-0.026	0.000	0.000	0.000	0.000
158	158	LEU	0	-0.004	-0.003	12.714	-0.044	-0.044	0.000	0.000	0.000	0.000
159	159	HIS	1	0.856	0.916	13.924	-0.297	-0.297	0.000	0.000	0.000	0.000
160	160	GLU	-1	-0.751	-0.880	10.780	0.177	0.177	0.000	0.000	0.000	0.000
161	161	GLU	-1	-0.843	-0.941	13.301	0.414	0.414	0.000	0.000	0.000	0.000
162	162	GLU	-1	-0.806	-0.912	16.033	0.460	0.460	0.000	0.000	0.000	0.000
163	163	HIS	0	-0.026	-0.004	7.811	0.095	0.095	0.000	0.000	0.000	0.000
164	164	VAL	0	0.030	0.003	11.042	0.246	0.246	0.000	0.000	0.000	0.000
165	165	LEU	0	-0.028	-0.017	12.800	0.094	0.094	0.000	0.000	0.000	0.000
166	166	LEU	0	-0.005	0.005	12.461	0.014	0.014	0.000	0.000	0.000	0.000
167	167	MET	0	0.025	0.038	8.274	0.403	0.403	0.000	0.000	0.000	0.000
168	168	ALA	0	0.010	0.007	11.763	0.088	0.088	0.000	0.000	0.000	0.000
169	169	ILE	0	-0.019	-0.017	14.613	-0.024	-0.024	0.000	0.000	0.000	0.000
170	170	CYS	0	-0.031	-0.002	11.975	0.066	0.066	0.000	0.000	0.000	0.000
171	171	ILE	0	-0.008	0.001	10.652	0.018	0.018	0.000	0.000	0.000	0.000
172	172	VAL	0	-0.031	-0.015	14.532	-0.041	-0.041	0.000	0.000	0.000	0.000
173	173	SER	0	-0.028	-0.015	16.940	-0.101	-0.101	0.000	0.000	0.000	0.000
174	174	PRO	0	0.054	0.023	19.265	0.055	0.055	0.000	0.000	0.000	0.000
175	175	ASP	-1	-0.872	-0.929	19.871	0.908	0.908	0.000	0.000	0.000	0.000
176	176	ARG	1	0.778	0.865	12.663	-1.626	-1.626	0.000	0.000	0.000	0.000
177	177	PRO	0	-0.003	-0.019	17.572	-0.075	-0.075	0.000	0.000	0.000	0.000
178	178	GLY	0	0.001	-0.005	19.587	0.100	0.100	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	0.013	0.012	23.596	-0.083	-0.083	0.000	0.000	0.000	0.000
181	181	ASP	-1	-0.882	-0.939	27.065	0.518	0.518	0.000	0.000	0.000	0.000
182	182	ALA	0	-0.003	-0.017	25.559	0.028	0.028	0.000	0.000	0.000	0.000
183	183	ALA	0	0.039	0.021	26.599	0.006	0.006	0.000	0.000	0.000	0.000
184	184	LEU	0	0.018	0.017	26.188	-0.010	-0.010	0.000	0.000	0.000	0.000
185	185	ILE	0	-0.018	-0.014	21.320	0.016	0.016	0.000	0.000	0.000	0.000
186	186	GLU	-1	-0.918	-0.962	23.349	0.589	0.589	0.000	0.000	0.000	0.000
187	187	ALA	0	0.033	0.036	25.503	-0.018	-0.018	0.000	0.000	0.000	0.000
188	188	ILE	0	-0.074	-0.032	21.165	-0.019	-0.019	0.000	0.000	0.000	0.000
189	189	GLN	0	0.004	-0.001	19.398	-0.062	-0.062	0.000	0.000	0.000	0.000
190	190	ASP	-1	-0.828	-0.907	22.153	0.539	0.539	0.000	0.000	0.000	0.000
191	191	ARG	1	0.807	0.915	23.681	-0.575	-0.575	0.000	0.000	0.000	0.000
192	192	LEU	0	0.005	0.006	18.141	-0.039	-0.039	0.000	0.000	0.000	0.000
193	193	SER	0	0.012	-0.002	21.415	-0.006	-0.006	0.000	0.000	0.000	0.000
194	194	ASN	0	0.019	0.010	22.604	-0.045	-0.045	0.000	0.000	0.000	0.000
195	195	THR	0	-0.029	-0.013	22.135	-0.055	-0.055	0.000	0.000	0.000	0.000
196	196	LEU	0	0.008	0.014	18.253	-0.048	-0.048	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	-0.047	-0.047	0.000	0.000	0.000	0.000
199	199	TYR	0	0.026	0.020	19.824	-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	0.959	23.672	-0.317	-0.317	0.000	0.000	0.000	0.000
202	202	CYS	0	-0.127	-0.055	26.797	-0.030	-0.030	0.000	0.000	0.000	0.000
203	203	ARG	1	0.959	0.988	23.345	-0.235	-0.235	0.000	0.000	0.000	0.000
204	204	HIS	1	0.821	0.918	18.908	-0.299	-0.299	0.000	0.000	0.000	0.000
205	205	PRO	0	0.013	0.019	22.979	-0.002	-0.002	0.000	0.000	0.000	0.000
206	206	PRO	0	-0.025	-0.012	24.937	0.013	0.013	0.000	0.000	0.000	0.000
207	207	PRO	0	0.050	0.015	25.394	-0.010	-0.010	0.000	0.000	0.000	0.000
208	208	GLY	0	0.026	-0.001	22.510	0.010	0.010	0.000	0.000	0.000	0.000
209	209	SER	0	0.020	0.017	22.493	0.041	0.041	0.000	0.000	0.000	0.000
210	210	HIS	1	0.938	0.965	24.746	-0.146	-0.146	0.000	0.000	0.000	0.000
211	211	LEU	0	-0.010	-0.024	24.891	-0.004	-0.004	0.000	0.000	0.000	0.000
212	212	LEU	0	0.005	0.025	18.719	0.014	0.014	0.000	0.000	0.000	0.000
213	213	TYR	0	0.086	0.029	20.303	0.017	0.017	0.000	0.000	0.000	0.000
214	214	ALA	0	0.039	0.010	20.637	0.046	0.046	0.000	0.000	0.000	0.000
215	215	LYS	1	0.905	0.963	18.374	-0.235	-0.235	0.000	0.000	0.000	0.000
216	216	MET	0	0.035	0.026	15.613	-0.006	-0.006	0.000	0.000	0.000	0.000
217	217	ILE	0	0.046	0.024	16.015	0.092	0.092	0.000	0.000	0.000	0.000
218	218	GLN	0	-0.049	-0.022	16.664	0.046	0.046	0.000	0.000	0.000	0.000
219	219	LYS	1	0.860	0.927	11.930	-0.497	-0.497	0.000	0.000	0.000	0.000
220	220	LEU	0	0.019	0.013	12.031	0.104	0.104	0.000	0.000	0.000	0.000
221	221	ALA	0	0.007	0.010	13.359	0.085	0.085	0.000	0.000	0.000	0.000
222	222	ASP	-1	-0.830	-0.924	11.224	0.502	0.502	0.000	0.000	0.000	0.000
223	223	LEU	0	-0.038	-0.026	7.228	-0.028	-0.028	0.000	0.000	0.000	0.000
224	224	ARG	1	0.862	0.947	9.547	-1.000	-1.000	0.000	0.000	0.000	0.000
225	225	SER	0	0.033	0.019	11.901	0.051	0.051	0.000	0.000	0.000	0.000
226	226	LEU	0	-0.016	-0.009	5.893	-0.056	-0.056	0.000	0.000	0.000	0.000
227	227	ASN	0	-0.005	-0.023	7.641	0.354	0.354	0.000	0.000	0.000	0.000
228	228	GLU	-1	-0.959	-0.957	8.804	0.987	0.987	0.000	0.000	0.000	0.000
229	229	GLU	-1	-0.876	-0.939	7.852	0.145	0.145	0.000	0.000	0.000	0.000
230	230	PHE	0	-0.006	-0.020	2.253	-3.833	-2.753	3.382	-1.067	-3.395	0.009
231	231	SER	0	-0.016	-0.025	6.309	0.567	0.567	0.000	0.000	0.000	0.000
232	232	LYS	1	0.878	0.937	9.400	-0.539	-0.539	0.000	0.000	0.000	0.000
233	233	GLN	0	0.012	-0.001	6.294	-0.498	-0.498	0.000	0.000	0.000	0.000
234	234	TYR	0	0.047	0.032	4.301	-0.650	-0.235	0.000	-0.036	-0.378	0.000
235	235	ARG	1	0.958	0.987	7.368	-1.603	-1.603	0.000	0.000	0.000	0.000
236	236	CYS	0	-0.004	0.006	10.688	-0.216	-0.216	0.000	0.000	0.000	0.000
237	237	LEU	0	0.010	0.010	4.881	-0.088	-0.088	0.000	0.000	0.000	0.000
238	238	SER	0	-0.072	-0.046	9.271	-0.175	-0.175	0.000	0.000	0.000	0.000
239	239	PHE	0	-0.018	-0.014	10.371	-0.093	-0.093	0.000	0.000	0.000	0.000
240	240	GLN	0	-0.037	-0.003	10.888	-0.148	-0.148	0.000	0.000	0.000	0.000
241	241	PRO	0	0.037	0.002	12.313	0.122	0.122	0.000	0.000	0.000	0.000
242	242	GLU	-1	-0.918	-0.965	13.436	-0.088	-0.088	0.000	0.000	0.000	0.000
243	243	CYS	0	-0.055	-0.019	7.980	-0.126	-0.126	0.000	0.000	0.000	0.000
244	244	SER	0	0.026	0.000	8.121	-0.029	-0.029	0.000	0.000	0.000	0.000
245	245	MET	0	0.010	0.021	9.335	0.135	0.135	0.000	0.000	0.000	0.000
246	246	LYS	1	0.957	0.991	6.666	0.843	0.843	0.000	0.000	0.000	0.000
247	247	LEU	0	-0.001	0.015	3.537	-0.883	-0.515	0.014	-0.077	-0.305	0.000
248	248	THR	0	0.032	-0.004	5.941	-0.177	-0.177	0.000	0.000	0.000	0.000
249	249	PRO	0	0.042	0.002	8.392	0.570	0.570	0.000	0.000	0.000	0.000
250	250	LEU	0	-0.016	0.008	9.482	0.056	0.056	0.000	0.000	0.000	0.000
251	251	VAL	0	0.007	-0.003	3.838	-0.111	0.310	0.009	-0.068	-0.362	0.000
252	252	LEU	0	-0.037	-0.024	6.552	0.452	0.452	0.000	0.000	0.000	0.000
253	253	GLU	-1	-0.943	-0.958	8.819	1.458	1.458	0.000	0.000	0.000	0.000
254	254	VAL	0	-0.070	-0.044	8.198	-0.241	-0.241	0.000	0.000	0.000	0.000
255	255	PHE	0	0.007	-0.004	3.357	-0.522	0.323	0.043	-0.235	-0.653	0.002
256	256	GLY	0	-0.022	0.005	8.154	-0.366	-0.366	0.000	0.000	0.000	0.000
257	257	NME	0	-0.020	0.003	10.861	-0.188	-0.188	0.000	0.000	0.000	0.000
259	259	WAT	0	-0.031	-0.033	4.709	0.519	0.545	0.000	-0.001	-0.025	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	0.031	0.026	26.331	0.000	0.000	0.000	0.000	0.000	0.000
262	262	WAT	0	-0.006	-0.003	9.209	0.227	0.227	0.000	0.000	0.000	0.000
263	263	WAT	0	0.011	0.003	28.438	0.004	0.004	0.000	0.000	0.000	0.000
264	264	WAT	0	-0.030	-0.039	8.160	-0.212	-0.212	0.000	0.000	0.000	0.000
265	265	WAT	0	-0.023	-0.029	6.739	-0.233	-0.233	0.000	0.000	0.000	0.000
266	266	WAT	0	0.035	0.024	10.951	0.131	0.131	0.000	0.000	0.000	0.000
267	267	WAT	0	-0.007	-0.010	12.617	0.044	0.044	0.000	0.000	0.000	0.000
268	268	WAT	0	-0.022	-0.023	9.921	0.087	0.087	0.000	0.000	0.000	0.000
269	269	WAT	0	0.015	0.005	7.378	0.007	0.007	0.000	0.000	0.000	0.000
270	270	WAT	0	-0.043	-0.033	3.300	-1.015	-0.290	0.049	-0.374	-0.400	-0.002
271	271	WAT	0	0.036	0.016	13.042	-0.017	-0.017	0.000	0.000	0.000	0.000
272	272	WAT	0	-0.022	-0.009	16.980	-0.006	-0.006	0.000	0.000	0.000	0.000
273	273	WAT	0	-0.032	-0.036	28.884	0.007	0.007	0.000	0.000	0.000	0.000
274	274	WAT	0	-0.026	-0.025	28.760	-0.001	-0.001	0.000	0.000	0.000	0.000
275	275	WAT	0	0.020	0.009	7.144	0.223	0.223	0.000	0.000	0.000	0.000
276	276	WAT	0	-0.050	-0.049	10.329	-0.003	-0.003	0.000	0.000	0.000	0.000
277	277	WAT	0	0.031	0.017	12.002	0.036	0.036	0.000	0.000	0.000	0.000
278	278	WAT	0	-0.032	-0.020	14.877	-0.056	-0.056	0.000	0.000	0.000	0.000
279	279	WAT	0	0.006	-0.005	9.263	0.124	0.124	0.000	0.000	0.000	0.000
280	280	WAT	0	-0.013	-0.023	28.242	-0.005	-0.005	0.000	0.000	0.000	0.000
281	281	WAT	0	-0.032	-0.024	29.087	-0.006	-0.006	0.000	0.000	0.000	0.000
282	282	WAT	0	0.042	0.027	10.492	-0.104	-0.104	0.000	0.000	0.000	0.000
283	965	WAT	0	-0.013	-0.023	5.815	-0.227	-0.227	0.000	0.000	0.000	0.000
284	1025	WAT	0	-0.025	-0.026	7.117	0.046	0.046	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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