FMO DATABASE

FMODB ID: K9VL3

Calculation Name: 5NGO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NGO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RY59

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1927777.825147
FMO2-HF: Nuclear repulsion	1856168.650248
FMO2-HF: Total energy	-71609.174899
FMO2-MP2: Total energy	-71814.333571

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:273:LEU)

Summations of interaction energy for fragment #1(A:273:LEU)

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.
-7.523	0.433	6.125	-3.801	-10.282	-0.015

Interaction energy analysis for fragmet #1(A:273:LEU)

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 : -0.010

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	275	LYS	1	0.967	0.955	3.102	-0.866	1.303	0.140	-1.158	-1.151	0.000
4	A	276	ASP	-1	-0.793	-0.890	5.820	-0.087	-0.087	0.000	0.000	0.000	0.000
5	A	277	ALA	0	0.016	0.012	2.390	-0.695	0.021	0.804	-0.381	-1.138	-0.001
6	A	278	VAL	0	0.014	0.020	2.918	-0.956	0.093	0.363	-0.272	-1.140	0.000
7	A	279	LYS	1	0.882	0.926	4.468	0.398	0.492	-0.001	-0.012	-0.082	0.000
8	A	280	LYS	1	0.861	0.929	7.168	0.192	0.192	0.000	0.000	0.000	0.000
9	A	281	MET	0	0.023	0.013	2.227	0.023	-0.597	2.566	-0.283	-1.663	0.001
10	A	282	PHE	0	0.024	0.010	6.741	0.037	0.037	0.000	0.000	0.000	0.000
11	A	283	ALA	0	-0.027	0.004	9.305	0.046	0.046	0.000	0.000	0.000	0.000
12	A	284	VAL	0	-0.015	-0.014	9.547	0.030	0.030	0.000	0.000	0.000	0.000
13	A	285	GLY	0	0.043	0.025	10.753	0.022	0.022	0.000	0.000	0.000	0.000
14	A	286	THR	0	-0.051	-0.054	12.100	0.014	0.014	0.000	0.000	0.000	0.000
15	A	287	ALA	0	0.029	0.020	14.869	0.017	0.017	0.000	0.000	0.000	0.000
16	A	288	SER	0	-0.015	-0.007	16.955	0.009	0.009	0.000	0.000	0.000	0.000
17	A	289	LEU	0	-0.061	-0.024	17.728	0.009	0.009	0.000	0.000	0.000	0.000
18	A	290	GLY	0	-0.014	0.004	20.220	0.007	0.007	0.000	0.000	0.000	0.000
19	A	291	HIS	0	-0.030	-0.020	19.650	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	292	VAL	0	0.010	0.006	15.657	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	293	PRO	0	-0.041	-0.005	16.423	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	294	VAL	0	0.017	-0.005	11.718	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	295	LEU	0	-0.049	-0.031	15.072	0.017	0.017	0.000	0.000	0.000	0.000
24	A	296	ASP	-1	-0.817	-0.901	13.814	-0.433	-0.433	0.000	0.000	0.000	0.000
25	A	297	VAL	0	-0.005	0.002	7.276	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	298	GLY	0	-0.004	0.009	10.401	0.025	0.025	0.000	0.000	0.000	0.000
27	A	299	ARG	1	0.912	0.939	5.541	0.769	0.769	0.000	0.000	0.000	0.000
28	A	300	PHE	0	0.002	0.013	9.282	0.177	0.177	0.000	0.000	0.000	0.000
29	A	301	SER	0	0.012	-0.003	10.596	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	302	SER	0	0.000	0.000	12.649	0.038	0.038	0.000	0.000	0.000	0.000
31	A	303	GLU	-1	-0.798	-0.898	15.146	-0.076	-0.076	0.000	0.000	0.000	0.000
32	A	304	ILE	0	0.002	0.001	17.436	0.008	0.008	0.000	0.000	0.000	0.000
33	A	305	ALA	0	-0.028	-0.023	12.351	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	306	GLU	-1	-0.917	-0.959	12.677	-0.120	-0.120	0.000	0.000	0.000	0.000
35	A	307	ALA	0	0.008	0.007	13.903	0.030	0.030	0.000	0.000	0.000	0.000
36	A	308	ARG	1	0.839	0.909	14.722	0.259	0.259	0.000	0.000	0.000	0.000
37	A	309	LEU	0	-0.017	0.003	8.718	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	310	ALA	0	-0.001	-0.007	12.465	0.045	0.045	0.000	0.000	0.000	0.000
39	A	311	LEU	0	-0.024	-0.003	15.067	0.022	0.022	0.000	0.000	0.000	0.000
40	A	312	PHE	0	0.020	0.007	10.255	0.004	0.004	0.000	0.000	0.000	0.000
41	A	313	GLN	0	0.010	-0.023	9.816	0.077	0.077	0.000	0.000	0.000	0.000
42	A	314	LYS	1	0.885	0.933	13.904	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	315	GLN	0	0.046	0.027	16.752	0.024	0.024	0.000	0.000	0.000	0.000
44	A	316	VAL	0	-0.007	0.002	12.044	0.003	0.003	0.000	0.000	0.000	0.000
45	A	317	GLU	-1	-0.858	-0.915	15.484	0.124	0.124	0.000	0.000	0.000	0.000
46	A	318	ILE	0	-0.023	-0.005	17.997	0.007	0.007	0.000	0.000	0.000	0.000
47	A	319	THR	0	0.033	0.007	17.729	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	320	LYS	1	0.945	0.975	16.247	-0.161	-0.161	0.000	0.000	0.000	0.000
49	A	321	LYS	1	0.822	0.905	19.097	-0.077	-0.077	0.000	0.000	0.000	0.000
50	A	322	HIS	0	-0.007	0.016	22.517	0.009	0.009	0.000	0.000	0.000	0.000
51	A	323	ARG	1	0.798	0.874	20.688	0.054	0.054	0.000	0.000	0.000	0.000
52	A	324	GLY	0	-0.016	0.009	21.626	0.001	0.001	0.000	0.000	0.000	0.000
53	A	325	ASP	-1	-0.891	-0.974	15.425	0.025	0.025	0.000	0.000	0.000	0.000
54	A	326	ALA	0	-0.036	-0.010	14.227	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	327	ASN	0	-0.033	-0.020	13.242	-0.065	-0.065	0.000	0.000	0.000	0.000
56	A	328	VAL	0	-0.009	-0.012	8.517	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	329	ARG	1	0.888	0.940	7.828	0.215	0.215	0.000	0.000	0.000	0.000
58	A	330	TYR	0	-0.032	-0.030	2.715	-3.620	-1.121	1.847	-1.029	-3.318	-0.013
59	A	331	ALA	0	0.010	0.000	6.163	0.187	0.187	0.000	0.000	0.000	0.000
60	A	332	TRP	0	-0.049	-0.039	6.833	-0.163	-0.163	0.000	0.000	0.000	0.000
61	A	333	LEU	0	0.036	0.017	10.388	0.075	0.075	0.000	0.000	0.000	0.000
62	A	334	PRO	0	0.001	-0.015	13.234	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	335	ALA	0	0.003	0.004	15.534	0.008	0.008	0.000	0.000	0.000	0.000
64	A	336	LYS	1	0.846	0.930	17.269	0.203	0.203	0.000	0.000	0.000	0.000
65	A	337	ARG	1	0.896	0.913	19.598	0.169	0.169	0.000	0.000	0.000	0.000
66	A	338	GLU	-1	-0.889	-0.950	20.890	-0.177	-0.177	0.000	0.000	0.000	0.000
67	A	339	VAL	0	0.004	0.012	18.683	0.008	0.008	0.000	0.000	0.000	0.000
68	A	340	LEU	0	-0.042	-0.020	15.490	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	341	SER	0	-0.030	-0.014	18.335	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	342	ALA	0	0.052	0.022	20.763	0.003	0.003	0.000	0.000	0.000	0.000
71	A	343	VAL	0	-0.055	-0.024	15.523	0.003	0.003	0.000	0.000	0.000	0.000
72	A	344	MET	0	0.037	0.050	12.224	0.025	0.025	0.000	0.000	0.000	0.000
73	A	345	MET	0	0.018	0.013	17.614	0.020	0.020	0.000	0.000	0.000	0.000
74	A	346	GLN	0	-0.004	-0.012	21.049	0.011	0.011	0.000	0.000	0.000	0.000
75	A	347	GLY	0	0.000	0.013	19.523	0.012	0.012	0.000	0.000	0.000	0.000
76	A	348	LEU	0	0.036	0.006	15.150	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	349	GLY	0	0.024	0.012	19.276	0.004	0.004	0.000	0.000	0.000	0.000
78	A	350	VAL	0	0.001	0.018	21.417	0.016	0.016	0.000	0.000	0.000	0.000
79	A	351	GLY	0	0.004	-0.024	23.917	0.013	0.013	0.000	0.000	0.000	0.000
80	A	352	GLY	0	0.006	0.003	25.499	0.000	0.000	0.000	0.000	0.000	0.000
81	A	353	ALA	0	-0.055	-0.023	23.466	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	354	PHE	0	-0.001	-0.005	16.921	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	355	ILE	0	-0.078	-0.012	20.629	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	356	ARG	1	0.926	0.966	20.804	0.209	0.209	0.000	0.000	0.000	0.000
85	A	357	LYS	1	0.973	0.989	24.276	0.101	0.101	0.000	0.000	0.000	0.000
86	A	358	SER	0	-0.032	-0.033	23.957	0.003	0.003	0.000	0.000	0.000	0.000
87	A	359	ILE	0	-0.041	-0.049	25.955	0.009	0.009	0.000	0.000	0.000	0.000
88	A	360	TYR	0	0.036	0.008	22.857	0.005	0.005	0.000	0.000	0.000	0.000
89	A	361	GLY	0	0.089	0.084	25.780	0.002	0.002	0.000	0.000	0.000	0.000
90	A	362	VAL	0	-0.108	-0.072	25.600	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	363	GLY	0	0.063	0.028	22.291	0.006	0.006	0.000	0.000	0.000	0.000
92	A	364	ILE	0	-0.021	-0.018	16.618	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	365	HIS	0	-0.009	0.020	18.339	0.012	0.012	0.000	0.000	0.000	0.000
94	A	366	LEU	0	-0.031	-0.015	11.960	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	367	THR	0	0.004	-0.002	13.142	0.041	0.041	0.000	0.000	0.000	0.000
96	A	368	ALA	0	0.046	0.036	11.107	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	369	ALA	0	0.006	-0.019	6.252	0.000	0.000	0.000	0.000	0.000	0.000
98	A	370	ASP	-1	-0.847	-0.897	8.175	-0.284	-0.284	0.000	0.000	0.000	0.000
99	A	371	CYS	0	-0.026	-0.027	10.494	0.056	0.056	0.000	0.000	0.000	0.000
100	A	372	PRO	0	0.002	0.011	10.181	0.017	0.017	0.000	0.000	0.000	0.000
101	A	373	TYR	0	-0.002	-0.017	13.058	0.018	0.018	0.000	0.000	0.000	0.000
102	A	374	PHE	0	-0.033	0.001	16.268	0.020	0.020	0.000	0.000	0.000	0.000
103	A	375	SER	0	0.027	0.018	15.336	0.009	0.009	0.000	0.000	0.000	0.000
104	A	376	ALA	0	0.015	0.011	16.094	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	377	ARG	1	0.927	0.943	17.401	0.156	0.156	0.000	0.000	0.000	0.000
106	A	378	TYR	0	-0.021	-0.008	19.703	0.013	0.013	0.000	0.000	0.000	0.000
107	A	379	CYS	0	-0.050	0.008	16.729	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	380	ASP	-1	-0.820	-0.904	19.410	-0.177	-0.177	0.000	0.000	0.000	0.000
109	A	381	VAL	0	-0.075	-0.031	21.684	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	382	ASP	-1	-0.772	-0.867	22.855	-0.199	-0.199	0.000	0.000	0.000	0.000
111	A	383	GLU	-1	-0.797	-0.898	24.885	-0.153	-0.153	0.000	0.000	0.000	0.000
112	A	384	ASN	0	-0.029	0.002	24.909	0.018	0.018	0.000	0.000	0.000	0.000
113	A	385	GLY	0	-0.022	-0.024	25.130	0.002	0.002	0.000	0.000	0.000	0.000
114	A	386	VAL	0	-0.080	-0.036	19.217	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	387	ARG	1	0.881	0.951	18.558	0.208	0.208	0.000	0.000	0.000	0.000
116	A	388	TYR	0	-0.018	-0.052	15.492	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	389	MET	0	0.012	0.026	11.539	0.037	0.037	0.000	0.000	0.000	0.000
118	A	390	VAL	0	-0.022	-0.011	10.246	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	391	LEU	0	-0.035	0.005	2.796	-0.413	0.013	0.147	-0.108	-0.466	0.000
120	A	392	CYS	0	-0.024	-0.018	7.281	-0.109	-0.109	0.000	0.000	0.000	0.000
121	A	393	ARG	1	0.856	0.917	5.012	0.737	0.737	0.000	0.000	0.000	0.000
122	A	394	VAL	0	0.027	-0.002	8.090	0.139	0.139	0.000	0.000	0.000	0.000
123	A	395	ILE	0	-0.032	-0.002	11.249	0.001	0.001	0.000	0.000	0.000	0.000
124	A	396	MET	0	-0.020	-0.012	12.800	0.005	0.005	0.000	0.000	0.000	0.000
125	A	397	GLY	0	0.028	0.028	15.224	0.020	0.020	0.000	0.000	0.000	0.000
126	A	398	ASN	0	0.000	-0.003	17.547	0.002	0.002	0.000	0.000	0.000	0.000
127	A	399	MET	0	-0.026	-0.001	14.815	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	400	GLU	-1	-0.729	-0.843	19.640	-0.083	-0.083	0.000	0.000	0.000	0.000
129	A	401	LEU	0	-0.018	-0.008	21.811	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	402	LEU	0	-0.034	-0.013	21.732	0.007	0.007	0.000	0.000	0.000	0.000
131	A	403	ARG	1	0.944	0.964	24.946	0.064	0.064	0.000	0.000	0.000	0.000
132	A	404	GLY	0	-0.021	-0.009	27.448	0.004	0.004	0.000	0.000	0.000	0.000
133	A	405	ASP	-1	-0.843	-0.907	28.857	-0.076	-0.076	0.000	0.000	0.000	0.000
134	A	406	LYS	1	0.915	0.941	29.283	0.090	0.090	0.000	0.000	0.000	0.000
135	A	407	ALA	0	-0.070	-0.040	30.526	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	408	GLN	0	-0.030	0.001	26.878	0.000	0.000	0.000	0.000	0.000	0.000
137	A	409	PHE	0	-0.027	-0.031	27.037	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	410	PHE	0	-0.067	-0.038	26.157	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	411	SER	0	0.017	0.003	25.015	0.000	0.000	0.000	0.000	0.000	0.000
140	A	412	GLY	0	0.024	0.004	26.241	0.006	0.006	0.000	0.000	0.000	0.000
141	A	413	GLY	0	-0.015	-0.004	27.681	0.007	0.007	0.000	0.000	0.000	0.000
142	A	414	GLU	-1	-0.959	-0.970	27.333	-0.038	-0.038	0.000	0.000	0.000	0.000
143	A	415	GLU	-1	-0.874	-0.943	26.961	-0.045	-0.045	0.000	0.000	0.000	0.000
144	A	416	TYR	0	-0.054	-0.020	23.322	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	417	ASP	-1	-0.823	-0.864	19.729	-0.080	-0.080	0.000	0.000	0.000	0.000
146	A	418	ASN	0	-0.031	-0.024	17.164	0.002	0.002	0.000	0.000	0.000	0.000
147	A	419	GLY	0	0.059	0.031	19.740	0.012	0.012	0.000	0.000	0.000	0.000
148	A	420	VAL	0	-0.047	-0.039	16.721	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	421	ASP	-1	-0.742	-0.867	18.590	-0.164	-0.164	0.000	0.000	0.000	0.000
150	A	422	ASP	-1	-0.862	-0.927	19.364	-0.098	-0.098	0.000	0.000	0.000	0.000
151	A	423	ILE	0	0.034	-0.008	18.409	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	424	GLU	-1	-0.970	-0.962	17.764	-0.067	-0.067	0.000	0.000	0.000	0.000
153	A	425	SER	0	-0.024	-0.017	16.347	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	426	PRO	0	-0.036	-0.006	13.989	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	427	LYS	1	0.839	0.907	14.824	0.130	0.130	0.000	0.000	0.000	0.000
156	A	428	ASN	0	-0.114	-0.071	15.520	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	429	TYR	0	0.034	0.006	10.718	0.028	0.028	0.000	0.000	0.000	0.000
158	A	430	ILE	0	-0.016	-0.009	16.361	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	431	VAL	0	0.009	0.009	15.513	0.007	0.007	0.000	0.000	0.000	0.000
160	A	432	TRP	0	0.037	0.032	18.798	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	433	ASN	0	0.068	0.002	21.625	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	434	ILE	0	-0.005	-0.006	23.131	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	435	ASN	0	0.024	0.010	19.520	0.015	0.015	0.000	0.000	0.000	0.000
164	A	436	MET	0	-0.058	-0.001	18.466	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	437	ASN	0	-0.001	-0.022	17.563	-0.047	-0.047	0.000	0.000	0.000	0.000
166	A	438	THR	0	-0.031	-0.025	18.279	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	439	HIS	0	0.090	0.057	15.785	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	440	ILE	0	0.003	0.004	12.374	-0.047	-0.047	0.000	0.000	0.000	0.000
169	A	441	PHE	0	0.001	0.001	7.977	0.078	0.078	0.000	0.000	0.000	0.000
170	A	442	PRO	0	-0.012	-0.006	9.477	-0.180	-0.180	0.000	0.000	0.000	0.000
171	A	443	GLU	-1	-0.780	-0.856	4.779	-2.688	-2.531	-0.001	-0.006	-0.149	0.000
172	A	444	PHE	0	-0.005	-0.029	2.739	-0.785	0.681	0.260	-0.552	-1.175	-0.002
173	A	445	VAL	0	-0.006	0.011	7.933	0.151	0.151	0.000	0.000	0.000	0.000
174	A	446	VAL	0	0.008	0.010	8.893	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	447	ARG	1	0.851	0.913	11.578	0.409	0.409	0.000	0.000	0.000	0.000
176	A	448	PHE	0	-0.006	-0.015	14.801	0.008	0.008	0.000	0.000	0.000	0.000
177	A	449	LYS	1	0.915	0.965	16.801	0.185	0.185	0.000	0.000	0.000	0.000
178	A	450	LEU	0	0.022	0.007	18.483	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	451	SER	0	0.044	0.028	21.722	0.005	0.005	0.000	0.000	0.000	0.000
180	A	452	ASN	0	0.015	0.008	25.280	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:273:LEU)