FMO DATABASE

FMODB ID: 1NJVZ

Calculation Name: 3P0U-A-Xray372

Preferred Name: Nuclear receptor subfamily 2 group C member 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3P0U

Chain ID: A

ChEMBL ID: CHEMBL5716

UniProt ID: P49116

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2717853.090485
FMO2-HF: Nuclear repulsion	2626186.134894
FMO2-HF: Total energy	-91666.955591
FMO2-MP2: Total energy	-91928.00882

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:367:ARG)

Summations of interaction energy for fragment #1(A:367:ARG)

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.
-96.905	-97.501	6.35	-2.82	-2.934	0.006

Interaction energy analysis for fragmet #1(A:367:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.921 / q_NPA : 0.942

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.	ChainChain species.	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].
3	A	369	GLN	0	0.007	-0.010	2.147	2.497	1.901	6.350	-2.820	-2.934	0.006
4	A	370	SER	0	0.050	0.013	5.954	1.742	1.742	0.000	0.000	0.000	0.000
5	A	371	THR	0	-0.068	-0.033	8.519	2.566	2.566	0.000	0.000	0.000	0.000
6	A	372	PRO	0	-0.038	0.010	8.480	-1.791	-1.791	0.000	0.000	0.000	0.000
7	A	373	ILE	0	-0.040	-0.033	8.538	0.034	0.034	0.000	0.000	0.000	0.000
8	A	374	ILE	0	0.007	0.011	10.989	0.984	0.984	0.000	0.000	0.000	0.000
9	A	375	GLU	-1	-0.891	-0.950	13.611	-16.366	-16.366	0.000	0.000	0.000	0.000
10	A	376	VAL	0	-0.075	-0.045	15.096	0.773	0.773	0.000	0.000	0.000	0.000
11	A	377	GLU	-1	-0.827	-0.884	14.620	-17.379	-17.379	0.000	0.000	0.000	0.000
12	A	378	GLY	0	0.036	-0.003	13.561	-0.807	-0.807	0.000	0.000	0.000	0.000
13	A	379	PRO	0	-0.032	0.005	9.949	0.380	0.380	0.000	0.000	0.000	0.000
14	A	380	LEU	0	0.015	0.016	10.381	-2.828	-2.828	0.000	0.000	0.000	0.000
15	A	381	LEU	0	-0.024	-0.033	7.731	-1.597	-1.597	0.000	0.000	0.000	0.000
16	A	382	SER	0	0.014	0.002	12.053	0.877	0.877	0.000	0.000	0.000	0.000
17	A	383	ASP	-1	-0.938	-0.954	14.784	-17.110	-17.110	0.000	0.000	0.000	0.000
18	A	384	THR	0	-0.010	-0.023	17.474	0.273	0.273	0.000	0.000	0.000	0.000
19	A	385	HIS	0	-0.079	-0.019	18.353	0.523	0.523	0.000	0.000	0.000	0.000
20	A	386	VAL	0	-0.045	-0.018	20.044	0.590	0.590	0.000	0.000	0.000	0.000
21	A	387	THR	0	0.050	0.005	23.751	0.183	0.183	0.000	0.000	0.000	0.000
22	A	388	PHE	0	0.019	0.003	26.909	0.039	0.039	0.000	0.000	0.000	0.000
23	A	389	LYS	1	0.842	0.932	27.557	10.921	10.921	0.000	0.000	0.000	0.000
24	A	390	LEU	0	0.052	0.045	30.195	0.028	0.028	0.000	0.000	0.000	0.000
25	A	391	THR	0	-0.074	-0.027	31.548	0.264	0.264	0.000	0.000	0.000	0.000
26	A	392	MET	0	0.004	0.002	32.714	-0.129	-0.129	0.000	0.000	0.000	0.000
27	A	393	PRO	0	0.005	0.019	36.288	0.139	0.139	0.000	0.000	0.000	0.000
28	A	394	SER	0	0.034	-0.005	40.002	-0.117	-0.117	0.000	0.000	0.000	0.000
29	A	395	PRO	0	-0.003	0.002	42.006	0.125	0.125	0.000	0.000	0.000	0.000
30	A	396	MET	0	-0.013	-0.007	45.737	-0.125	-0.125	0.000	0.000	0.000	0.000
31	A	397	PRO	0	-0.043	-0.015	48.304	0.049	0.049	0.000	0.000	0.000	0.000
32	A	398	GLU	-1	-0.837	-0.922	51.956	-5.483	-5.483	0.000	0.000	0.000	0.000
33	A	399	TYR	0	-0.022	-0.014	53.911	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	400	LEU	0	-0.007	-0.002	56.414	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	401	ASN	0	0.028	0.036	53.765	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	402	VAL	0	0.016	0.005	54.700	0.000	0.000	0.000	0.000	0.000	0.000
37	A	403	HIS	0	0.012	-0.021	49.020	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	404	TYR	0	0.005	0.002	50.342	-0.146	-0.146	0.000	0.000	0.000	0.000
39	A	405	ILE	0	0.031	0.024	46.996	-0.141	-0.141	0.000	0.000	0.000	0.000
40	A	406	CYS	0	-0.020	0.028	45.380	-0.167	-0.167	0.000	0.000	0.000	0.000
41	A	407	GLU	-1	-0.849	-0.892	45.179	-6.603	-6.603	0.000	0.000	0.000	0.000
42	A	408	SER	0	-0.025	-0.032	45.373	-0.122	-0.122	0.000	0.000	0.000	0.000
43	A	409	ALA	0	0.011	0.014	41.952	-0.155	-0.155	0.000	0.000	0.000	0.000
44	A	410	SER	0	-0.020	-0.031	41.007	-0.247	-0.247	0.000	0.000	0.000	0.000
45	A	411	ARG	1	0.791	0.895	40.896	6.566	6.566	0.000	0.000	0.000	0.000
46	A	412	LEU	0	0.051	0.035	36.925	-0.172	-0.172	0.000	0.000	0.000	0.000
47	A	413	LEU	0	0.002	0.021	35.360	-0.292	-0.292	0.000	0.000	0.000	0.000
48	A	414	PHE	0	0.012	-0.020	36.039	-0.236	-0.236	0.000	0.000	0.000	0.000
49	A	415	LEU	0	-0.012	0.004	36.259	-0.212	-0.212	0.000	0.000	0.000	0.000
50	A	416	SER	0	-0.002	-0.014	32.750	-0.278	-0.278	0.000	0.000	0.000	0.000
51	A	417	MET	0	-0.031	-0.012	31.757	-0.405	-0.405	0.000	0.000	0.000	0.000
52	A	418	HIS	0	0.008	0.003	31.817	-0.423	-0.423	0.000	0.000	0.000	0.000
53	A	419	TRP	0	-0.037	-0.006	26.213	-0.189	-0.189	0.000	0.000	0.000	0.000
54	A	420	ALA	0	0.050	0.024	27.791	-0.285	-0.285	0.000	0.000	0.000	0.000
55	A	421	ARG	1	0.831	0.918	27.161	8.835	8.835	0.000	0.000	0.000	0.000
56	A	422	SER	0	-0.035	-0.031	29.146	0.155	0.155	0.000	0.000	0.000	0.000
57	A	423	ILE	0	-0.018	-0.005	22.795	0.041	0.041	0.000	0.000	0.000	0.000
58	A	424	PRO	0	-0.009	-0.013	22.917	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	425	ALA	0	0.074	0.038	19.018	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	426	PHE	0	0.008	0.014	20.611	-0.236	-0.236	0.000	0.000	0.000	0.000
61	A	427	GLN	0	-0.034	-0.028	22.997	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	428	ALA	0	-0.021	0.002	19.821	0.178	0.178	0.000	0.000	0.000	0.000
63	A	429	LEU	0	0.001	0.008	17.618	-0.273	-0.273	0.000	0.000	0.000	0.000
64	A	430	GLY	0	0.039	0.032	20.459	0.105	0.105	0.000	0.000	0.000	0.000
65	A	431	GLN	0	-0.012	-0.023	23.632	0.103	0.103	0.000	0.000	0.000	0.000
66	A	432	ASP	-1	-0.875	-0.942	23.974	-10.828	-10.828	0.000	0.000	0.000	0.000
67	A	433	CYS	0	-0.022	0.005	19.637	-0.124	-0.124	0.000	0.000	0.000	0.000
68	A	434	ASN	0	-0.060	-0.036	22.490	0.388	0.388	0.000	0.000	0.000	0.000
69	A	435	THR	0	0.003	-0.013	25.031	0.214	0.214	0.000	0.000	0.000	0.000
70	A	436	SER	0	-0.017	-0.022	23.529	0.350	0.350	0.000	0.000	0.000	0.000
71	A	437	LEU	0	0.019	0.017	20.764	0.150	0.150	0.000	0.000	0.000	0.000
72	A	438	VAL	0	0.006	-0.004	23.904	0.157	0.157	0.000	0.000	0.000	0.000
73	A	439	ARG	1	0.804	0.874	27.441	9.749	9.749	0.000	0.000	0.000	0.000
74	A	440	ALA	0	-0.024	0.001	24.395	0.284	0.284	0.000	0.000	0.000	0.000
75	A	441	CYS	0	-0.012	0.005	25.363	0.042	0.042	0.000	0.000	0.000	0.000
76	A	442	TRP	0	0.008	0.009	27.442	0.241	0.241	0.000	0.000	0.000	0.000
77	A	443	ASN	0	0.010	0.015	30.973	0.417	0.417	0.000	0.000	0.000	0.000
78	A	444	GLU	-1	-0.817	-0.881	26.715	-11.270	-11.270	0.000	0.000	0.000	0.000
79	A	445	LEU	0	0.047	0.013	27.150	0.142	0.142	0.000	0.000	0.000	0.000
80	A	446	PHE	0	-0.015	-0.008	30.739	0.220	0.220	0.000	0.000	0.000	0.000
81	A	447	THR	0	-0.008	-0.014	33.477	0.323	0.323	0.000	0.000	0.000	0.000
82	A	448	LEU	0	0.008	-0.005	28.256	0.189	0.189	0.000	0.000	0.000	0.000
83	A	449	GLY	0	-0.039	-0.020	32.824	0.086	0.086	0.000	0.000	0.000	0.000
84	A	450	LEU	0	-0.003	-0.010	35.216	0.211	0.211	0.000	0.000	0.000	0.000
85	A	451	ALA	0	0.026	0.001	35.159	0.188	0.188	0.000	0.000	0.000	0.000
86	A	452	GLN	0	0.006	0.019	33.288	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	453	CYS	0	-0.064	-0.029	36.590	0.153	0.153	0.000	0.000	0.000	0.000
88	A	454	ALA	0	0.056	0.025	39.906	0.242	0.242	0.000	0.000	0.000	0.000
89	A	455	GLN	0	-0.061	-0.040	42.032	0.276	0.276	0.000	0.000	0.000	0.000
90	A	456	VAL	0	0.030	0.021	44.530	0.158	0.158	0.000	0.000	0.000	0.000
91	A	457	MET	0	-0.042	-0.002	41.610	0.077	0.077	0.000	0.000	0.000	0.000
92	A	458	SER	0	0.016	0.003	45.953	0.006	0.006	0.000	0.000	0.000	0.000
93	A	459	LEU	0	-0.046	-0.022	46.123	0.158	0.158	0.000	0.000	0.000	0.000
94	A	460	SER	0	0.020	0.017	48.678	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	461	THR	0	-0.032	-0.015	48.337	0.117	0.117	0.000	0.000	0.000	0.000
96	A	462	ILE	0	-0.025	-0.020	49.841	-0.076	-0.076	0.000	0.000	0.000	0.000
97	A	463	LEU	0	-0.004	0.003	51.798	0.137	0.137	0.000	0.000	0.000	0.000
98	A	464	ALA	0	-0.001	-0.011	53.183	-0.074	-0.074	0.000	0.000	0.000	0.000
99	A	465	ALA	0	-0.006	0.007	55.711	0.092	0.092	0.000	0.000	0.000	0.000
100	A	466	ILE	0	0.006	-0.004	55.932	-0.095	-0.095	0.000	0.000	0.000	0.000
101	A	467	VAL	0	-0.022	-0.006	58.714	0.053	0.053	0.000	0.000	0.000	0.000
102	A	468	ASN	0	-0.021	-0.010	60.366	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	469	HIS	0	0.012	-0.017	61.381	-0.103	-0.103	0.000	0.000	0.000	0.000
104	A	470	LEU	0	-0.014	0.001	62.396	0.002	0.002	0.000	0.000	0.000	0.000
105	A	471	GLN	0	0.035	0.028	65.454	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	472	ASN	0	0.013	0.019	67.585	-0.073	-0.073	0.000	0.000	0.000	0.000
107	A	473	SER	0	-0.014	-0.013	70.718	0.086	0.086	0.000	0.000	0.000	0.000
108	A	483	ARG	1	0.974	0.973	51.171	5.817	5.817	0.000	0.000	0.000	0.000
109	A	484	ILE	0	0.033	0.026	48.958	0.011	0.011	0.000	0.000	0.000	0.000
110	A	485	LYS	1	0.809	0.881	43.054	6.953	6.953	0.000	0.000	0.000	0.000
111	A	486	GLN	0	0.007	0.003	41.009	0.147	0.147	0.000	0.000	0.000	0.000
112	A	487	VAL	0	0.029	-0.002	44.191	-0.148	-0.148	0.000	0.000	0.000	0.000
113	A	488	MET	0	0.021	0.005	44.516	-0.100	-0.100	0.000	0.000	0.000	0.000
114	A	489	GLU	-1	-0.830	-0.895	40.561	-7.747	-7.747	0.000	0.000	0.000	0.000
115	A	490	HIS	0	-0.020	-0.012	37.110	-0.151	-0.151	0.000	0.000	0.000	0.000
116	A	491	ILE	0	0.039	0.016	41.067	-0.115	-0.115	0.000	0.000	0.000	0.000
117	A	492	TRP	0	-0.016	0.002	42.234	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	493	LYS	1	0.879	0.922	37.165	8.110	8.110	0.000	0.000	0.000	0.000
119	A	494	LEU	0	0.073	0.030	38.478	-0.184	-0.184	0.000	0.000	0.000	0.000
120	A	495	GLN	0	-0.068	-0.036	39.607	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	496	GLU	-1	-0.783	-0.882	39.956	-7.378	-7.378	0.000	0.000	0.000	0.000
122	A	497	PHE	0	-0.033	-0.003	31.821	-0.143	-0.143	0.000	0.000	0.000	0.000
123	A	498	CYS	0	-0.009	-0.002	36.622	-0.169	-0.169	0.000	0.000	0.000	0.000
124	A	499	ASN	0	-0.020	-0.026	38.524	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	500	SER	0	-0.115	-0.056	35.575	-0.130	-0.130	0.000	0.000	0.000	0.000
126	A	501	MET	0	0.008	0.001	30.894	-0.216	-0.216	0.000	0.000	0.000	0.000
127	A	502	ALA	0	0.013	0.008	35.458	-0.046	-0.046	0.000	0.000	0.000	0.000
128	A	503	LYS	1	0.924	0.963	38.689	7.793	7.793	0.000	0.000	0.000	0.000
129	A	504	LEU	0	-0.050	-0.028	32.412	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	505	ASP	-1	-0.895	-0.941	34.761	-8.204	-8.204	0.000	0.000	0.000	0.000
131	A	506	ILE	0	-0.044	0.002	30.846	-0.182	-0.182	0.000	0.000	0.000	0.000
132	A	507	ASP	-1	-0.734	-0.829	31.876	-9.531	-9.531	0.000	0.000	0.000	0.000
133	A	508	GLY	0	-0.009	-0.013	31.970	-0.206	-0.206	0.000	0.000	0.000	0.000
134	A	509	TYR	0	0.027	-0.007	27.312	-0.073	-0.073	0.000	0.000	0.000	0.000
135	A	510	GLU	-1	-0.751	-0.840	27.362	-10.611	-10.611	0.000	0.000	0.000	0.000
136	A	511	TYR	0	0.037	0.004	27.575	-0.358	-0.358	0.000	0.000	0.000	0.000
137	A	512	ALA	0	-0.047	-0.013	28.015	-0.174	-0.174	0.000	0.000	0.000	0.000
138	A	513	TYR	0	-0.006	-0.042	21.397	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	514	LEU	0	-0.009	0.000	23.627	-0.461	-0.461	0.000	0.000	0.000	0.000
140	A	515	LYS	1	0.875	0.925	25.204	9.504	9.504	0.000	0.000	0.000	0.000
141	A	516	ALA	0	0.007	0.008	22.151	-0.127	-0.127	0.000	0.000	0.000	0.000
142	A	517	ILE	0	0.004	-0.001	19.971	-0.401	-0.401	0.000	0.000	0.000	0.000
143	A	518	VAL	0	-0.032	-0.007	21.305	-0.331	-0.331	0.000	0.000	0.000	0.000
144	A	519	LEU	0	-0.050	-0.030	23.290	0.007	0.007	0.000	0.000	0.000	0.000
145	A	520	PHE	0	-0.029	-0.025	18.290	0.080	0.080	0.000	0.000	0.000	0.000
146	A	521	SER	0	0.037	-0.012	18.422	-0.744	-0.744	0.000	0.000	0.000	0.000
147	A	522	PRO	0	0.000	0.007	14.687	0.398	0.398	0.000	0.000	0.000	0.000
148	A	523	ASP	-1	-0.848	-0.885	16.695	-14.685	-14.685	0.000	0.000	0.000	0.000
149	A	524	HIS	0	-0.012	-0.001	19.003	0.072	0.072	0.000	0.000	0.000	0.000
150	A	525	PRO	0	-0.004	-0.004	19.657	-0.392	-0.392	0.000	0.000	0.000	0.000
151	A	526	GLY	0	-0.003	-0.014	19.973	0.494	0.494	0.000	0.000	0.000	0.000
152	A	527	LEU	0	-0.017	0.006	17.899	0.282	0.282	0.000	0.000	0.000	0.000
153	A	528	THR	0	0.024	0.004	17.630	-0.503	-0.503	0.000	0.000	0.000	0.000
154	A	529	SER	0	-0.020	-0.006	14.443	-0.450	-0.450	0.000	0.000	0.000	0.000
155	A	530	THR	0	0.025	0.011	9.111	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	531	SER	0	0.021	-0.031	8.167	0.408	0.408	0.000	0.000	0.000	0.000
157	A	532	GLN	0	-0.078	-0.031	10.433	-1.853	-1.853	0.000	0.000	0.000	0.000
158	A	533	ILE	0	0.040	0.011	13.457	0.171	0.171	0.000	0.000	0.000	0.000
159	A	534	GLU	-1	-0.868	-0.910	9.672	-25.379	-25.379	0.000	0.000	0.000	0.000
160	A	535	LYS	1	0.815	0.908	7.763	31.108	31.108	0.000	0.000	0.000	0.000
161	A	536	PHE	0	0.017	0.007	11.908	0.679	0.679	0.000	0.000	0.000	0.000
162	A	537	GLN	0	-0.029	-0.022	15.425	0.201	0.201	0.000	0.000	0.000	0.000
163	A	538	GLU	-1	-0.880	-0.921	10.575	-22.676	-22.676	0.000	0.000	0.000	0.000
164	A	539	ALA	0	0.011	0.008	13.787	0.764	0.764	0.000	0.000	0.000	0.000
165	A	540	ALA	0	-0.062	-0.023	15.591	0.958	0.958	0.000	0.000	0.000	0.000
166	A	541	GLN	0	-0.050	-0.058	14.194	1.937	1.937	0.000	0.000	0.000	0.000
167	A	542	MET	0	-0.008	0.006	13.049	0.230	0.230	0.000	0.000	0.000	0.000
168	A	543	GLU	-1	-0.714	-0.842	17.065	-14.428	-14.428	0.000	0.000	0.000	0.000
169	A	544	LEU	0	-0.033	-0.003	19.876	0.857	0.857	0.000	0.000	0.000	0.000
170	A	545	GLN	0	0.001	-0.013	18.686	0.279	0.279	0.000	0.000	0.000	0.000
171	A	546	ASP	-1	-0.913	-0.957	19.051	-14.946	-14.946	0.000	0.000	0.000	0.000
172	A	547	TYR	0	-0.089	-0.069	22.044	0.654	0.654	0.000	0.000	0.000	0.000
173	A	548	VAL	0	-0.037	-0.028	24.900	0.504	0.504	0.000	0.000	0.000	0.000
174	A	549	GLN	0	-0.072	-0.030	23.374	0.083	0.083	0.000	0.000	0.000	0.000
175	A	550	ALA	0	-0.018	-0.003	25.728	0.306	0.306	0.000	0.000	0.000	0.000
176	A	551	THR	0	-0.052	-0.030	27.949	0.377	0.377	0.000	0.000	0.000	0.000
177	A	552	TYR	0	-0.045	-0.050	29.703	0.509	0.509	0.000	0.000	0.000	0.000
178	A	553	SER	0	0.024	0.017	29.795	0.005	0.005	0.000	0.000	0.000	0.000
179	A	554	GLU	-1	-0.985	-0.981	30.842	-8.616	-8.616	0.000	0.000	0.000	0.000
180	A	555	ASP	-1	-0.824	-0.903	31.456	-9.734	-9.734	0.000	0.000	0.000	0.000
181	A	556	THR	0	0.042	0.015	25.740	-0.302	-0.302	0.000	0.000	0.000	0.000
182	A	557	TYR	0	-0.040	-0.022	26.490	-0.511	-0.511	0.000	0.000	0.000	0.000
183	A	558	ARG	1	0.768	0.852	28.184	9.597	9.597	0.000	0.000	0.000	0.000
184	A	559	LEU	0	0.053	0.040	21.279	0.060	0.060	0.000	0.000	0.000	0.000
185	A	560	ALA	0	0.031	0.008	24.534	-0.183	-0.183	0.000	0.000	0.000	0.000
186	A	561	ARG	1	0.770	0.859	25.451	9.742	9.742	0.000	0.000	0.000	0.000
187	A	562	ILE	0	0.038	0.024	26.290	0.162	0.162	0.000	0.000	0.000	0.000
188	A	563	LEU	0	0.053	0.032	21.008	0.104	0.104	0.000	0.000	0.000	0.000
189	A	564	VAL	0	-0.045	-0.017	25.062	0.034	0.034	0.000	0.000	0.000	0.000
190	A	565	ARG	1	0.840	0.904	27.526	10.222	10.222	0.000	0.000	0.000	0.000
191	A	566	LEU	0	0.043	0.027	23.117	0.299	0.299	0.000	0.000	0.000	0.000
192	A	567	PRO	0	-0.001	-0.009	26.255	0.178	0.178	0.000	0.000	0.000	0.000
193	A	568	ALA	0	-0.028	-0.014	28.373	0.235	0.235	0.000	0.000	0.000	0.000
194	A	569	LEU	0	-0.005	0.003	28.105	0.334	0.334	0.000	0.000	0.000	0.000
195	A	570	ARG	1	0.815	0.873	22.322	12.890	12.890	0.000	0.000	0.000	0.000
196	A	571	LEU	0	-0.070	-0.016	29.618	0.218	0.218	0.000	0.000	0.000	0.000
197	A	572	MET	0	-0.042	0.004	33.010	0.469	0.469	0.000	0.000	0.000	0.000
198	A	573	SER	0	0.011	0.002	34.059	-0.208	-0.208	0.000	0.000	0.000	0.000
199	A	574	SER	0	0.097	0.040	32.983	0.122	0.122	0.000	0.000	0.000	0.000
200	A	575	ASN	0	0.016	0.003	35.072	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	576	ILE	0	-0.006	0.003	38.119	0.219	0.219	0.000	0.000	0.000	0.000
202	A	577	THR	0	0.011	-0.006	36.677	0.250	0.250	0.000	0.000	0.000	0.000
203	A	578	GLU	-1	-0.861	-0.936	37.824	-7.869	-7.869	0.000	0.000	0.000	0.000
204	A	579	GLU	-1	-0.834	-0.903	40.309	-6.966	-6.966	0.000	0.000	0.000	0.000
205	A	580	LEU	0	-0.058	-0.032	43.122	0.184	0.184	0.000	0.000	0.000	0.000
206	A	581	PHE	0	-0.025	-0.004	41.329	0.124	0.124	0.000	0.000	0.000	0.000
207	A	582	PHE	0	-0.031	-0.030	39.191	0.043	0.043	0.000	0.000	0.000	0.000
208	A	583	THR	0	0.075	0.023	43.339	0.031	0.031	0.000	0.000	0.000	0.000
209	A	584	GLY	0	-0.045	-0.021	46.456	0.100	0.100	0.000	0.000	0.000	0.000
210	A	585	LEU	0	0.010	-0.004	47.080	0.109	0.109	0.000	0.000	0.000	0.000
211	A	586	ILE	0	0.005	-0.004	40.113	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	587	GLY	0	0.070	0.037	42.376	-0.132	-0.132	0.000	0.000	0.000	0.000
213	A	588	ASN	0	-0.067	-0.037	43.340	-0.101	-0.101	0.000	0.000	0.000	0.000
214	A	589	VAL	0	0.003	0.010	41.299	0.070	0.070	0.000	0.000	0.000	0.000
215	A	590	SER	0	-0.020	0.009	38.365	-0.230	-0.230	0.000	0.000	0.000	0.000
216	A	591	ILE	0	0.051	0.007	34.609	-0.059	-0.059	0.000	0.000	0.000	0.000
217	A	592	ASP	-1	-0.814	-0.885	31.946	-9.315	-9.315	0.000	0.000	0.000	0.000
218	A	593	SER	0	-0.031	-0.019	33.964	-0.153	-0.153	0.000	0.000	0.000	0.000
219	A	594	ILE	0	0.004	-0.007	36.294	0.020	0.020	0.000	0.000	0.000	0.000
220	A	595	ILE	0	0.041	0.032	30.634	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	596	PRO	0	-0.014	-0.010	31.983	-0.101	-0.101	0.000	0.000	0.000	0.000
222	A	597	TYR	0	-0.059	-0.019	33.269	0.052	0.052	0.000	0.000	0.000	0.000
223	A	598	ILE	0	0.017	0.009	35.476	0.052	0.052	0.000	0.000	0.000	0.000
224	A	599	LEU	0	0.048	0.024	29.328	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	600	LYS	1	0.820	0.921	32.490	8.726	8.726	0.000	0.000	0.000	0.000
226	A	601	MET	0	-0.019	0.008	35.172	0.099	0.099	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:367:ARG)