FMO DATABASE

FMODB ID: MNNRZ

Calculation Name: 4L5T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L5T

Chain ID: A

ChEMBL ID:

UniProt ID: Q9R002

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptH
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
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1924168.110108
FMO2-HF: Nuclear repulsion	1850870.646843
FMO2-HF: Total energy	-73297.463265
FMO2-MP2: Total energy	-73506.043664

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:245:LEU)

Summations of interaction energy for fragment #1(A:245: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.
-0.548	0.85	-0.017	-0.597	-0.784	0.002

Interaction energy analysis for fragmet #1(A:245:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.025

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	247	LYS	1	0.956	0.977	3.788	0.567	1.965	-0.017	-0.597	-0.784	0.002
4	A	248	GLU	-1	-0.886	-0.937	6.614	0.286	0.286	0.000	0.000	0.000	0.000
5	A	249	SER	0	-0.040	-0.053	9.413	-0.148	-0.148	0.000	0.000	0.000	0.000
6	A	250	PHE	0	0.027	0.020	12.675	0.079	0.079	0.000	0.000	0.000	0.000
7	A	251	GLU	-1	-0.853	-0.896	16.389	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	252	GLY	0	0.005	0.006	18.503	0.006	0.006	0.000	0.000	0.000	0.000
9	A	253	ASP	-1	-0.876	-0.929	21.707	0.001	0.001	0.000	0.000	0.000	0.000
10	A	254	GLY	0	-0.007	0.003	24.527	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	255	TYR	0	-0.062	-0.042	26.225	0.008	0.008	0.000	0.000	0.000	0.000
12	A	256	HIS	1	0.862	0.921	22.712	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	257	LYS	1	0.957	0.989	25.829	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	258	GLY	0	-0.025	-0.009	25.770	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	259	PRO	0	-0.007	-0.001	23.316	0.008	0.008	0.000	0.000	0.000	0.000
16	A	260	LYS	1	0.908	0.963	15.374	-0.073	-0.073	0.000	0.000	0.000	0.000
17	A	261	GLN	0	-0.002	-0.013	16.622	0.037	0.037	0.000	0.000	0.000	0.000
18	A	262	VAL	0	-0.070	-0.033	14.058	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	263	VAL	0	0.065	0.024	10.879	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	264	ALA	0	0.021	0.023	12.395	0.105	0.105	0.000	0.000	0.000	0.000
21	A	265	LEU	0	0.024	0.021	8.294	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	266	LYS	1	0.854	0.907	11.284	-0.848	-0.848	0.000	0.000	0.000	0.000
23	A	267	ALA	0	0.021	0.014	14.676	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	268	THR	0	0.033	0.026	18.028	0.003	0.003	0.000	0.000	0.000	0.000
25	A	269	LYS	1	0.960	0.994	20.940	-0.191	-0.191	0.000	0.000	0.000	0.000
26	A	270	LEU	0	0.041	0.030	24.464	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	271	PHE	0	-0.026	-0.011	24.210	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	272	THR	0	-0.048	-0.034	28.672	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	273	TYR	0	0.057	0.021	28.665	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	274	ASP	-1	-0.897	-0.961	30.504	0.066	0.066	0.000	0.000	0.000	0.000
31	A	275	SER	0	0.011	-0.008	34.152	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	276	ILE	0	-0.022	0.002	36.683	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	277	LYS	1	0.888	0.932	37.840	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	278	SER	0	-0.003	0.001	37.205	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	279	LYS	1	0.962	1.002	33.624	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	280	LYS	1	0.936	0.959	30.729	-0.105	-0.105	0.000	0.000	0.000	0.000
37	A	281	MET	0	-0.024	0.010	24.210	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	282	PHE	0	-0.027	-0.008	21.044	0.002	0.002	0.000	0.000	0.000	0.000
39	A	283	HIS	0	0.013	-0.003	19.309	0.001	0.001	0.000	0.000	0.000	0.000
40	A	284	ALA	0	0.057	0.015	17.096	0.023	0.023	0.000	0.000	0.000	0.000
41	A	285	THR	0	-0.018	0.013	10.829	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	286	VAL	0	-0.015	-0.013	13.141	0.065	0.065	0.000	0.000	0.000	0.000
43	A	287	ALA	0	0.013	-0.004	8.372	0.080	0.080	0.000	0.000	0.000	0.000
44	A	288	THR	0	0.072	0.055	10.201	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	289	ASP	-1	-0.886	-0.949	7.286	0.398	0.398	0.000	0.000	0.000	0.000
46	A	290	THR	0	-0.109	-0.092	6.691	-0.353	-0.353	0.000	0.000	0.000	0.000
47	A	291	GLU	-1	-0.893	-0.919	6.969	-0.930	-0.930	0.000	0.000	0.000	0.000
48	A	292	PHE	0	-0.038	-0.022	6.356	0.375	0.375	0.000	0.000	0.000	0.000
49	A	293	PHE	0	0.046	0.034	9.567	-0.125	-0.125	0.000	0.000	0.000	0.000
50	A	294	ARG	1	0.960	0.971	13.170	-0.231	-0.231	0.000	0.000	0.000	0.000
51	A	295	VAL	0	-0.024	-0.026	15.403	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	296	MET	0	-0.013	-0.018	18.674	0.018	0.018	0.000	0.000	0.000	0.000
53	A	297	VAL	0	-0.003	0.015	21.749	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	298	PHE	0	-0.076	-0.061	24.248	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	299	GLU	-1	-0.889	-0.933	27.518	0.086	0.086	0.000	0.000	0.000	0.000
56	A	300	GLU	-1	-0.913	-0.972	28.061	0.109	0.109	0.000	0.000	0.000	0.000
57	A	301	ASN	0	-0.065	-0.045	28.996	0.012	0.012	0.000	0.000	0.000	0.000
58	A	302	LEU	0	0.022	0.000	25.276	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	303	GLU	-1	-0.948	-0.969	23.931	0.186	0.186	0.000	0.000	0.000	0.000
60	A	304	LYS	1	0.888	0.943	23.443	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	305	LYS	1	0.937	0.974	22.804	-0.109	-0.109	0.000	0.000	0.000	0.000
62	A	306	PHE	0	-0.012	0.001	18.111	0.006	0.006	0.000	0.000	0.000	0.000
63	A	307	ILE	0	-0.007	0.008	18.573	0.042	0.042	0.000	0.000	0.000	0.000
64	A	308	PRO	0	-0.031	-0.029	15.456	0.020	0.020	0.000	0.000	0.000	0.000
65	A	309	GLY	0	-0.013	-0.004	14.337	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	310	ASN	0	-0.013	0.003	15.321	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	311	THR	0	-0.009	-0.002	14.624	0.020	0.020	0.000	0.000	0.000	0.000
68	A	312	ILE	0	0.034	0.025	16.772	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	313	ALA	0	-0.017	-0.009	18.316	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	314	LEU	0	-0.027	-0.007	18.326	0.004	0.004	0.000	0.000	0.000	0.000
71	A	315	SER	0	-0.001	-0.015	21.613	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	316	ASP	-1	-0.888	-0.968	24.833	0.042	0.042	0.000	0.000	0.000	0.000
73	A	317	TYR	0	-0.059	-0.039	20.335	0.008	0.008	0.000	0.000	0.000	0.000
74	A	318	PHE	0	-0.004	-0.016	24.797	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	319	GLY	0	0.051	0.047	22.785	0.017	0.017	0.000	0.000	0.000	0.000
76	A	320	MET	0	-0.009	-0.023	23.001	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	321	TYR	0	0.013	0.000	22.822	0.013	0.013	0.000	0.000	0.000	0.000
78	A	322	GLY	0	0.056	0.050	19.074	0.008	0.008	0.000	0.000	0.000	0.000
79	A	323	SER	0	-0.061	-0.035	17.765	0.038	0.038	0.000	0.000	0.000	0.000
80	A	324	LEU	0	-0.030	-0.014	17.484	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	325	ALA	0	0.012	-0.007	20.813	0.020	0.020	0.000	0.000	0.000	0.000
82	A	326	ILE	0	-0.019	0.001	20.931	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	327	HIS	0	0.021	0.006	24.970	0.016	0.016	0.000	0.000	0.000	0.000
84	A	328	GLU	-1	-0.871	-0.954	28.612	0.056	0.056	0.000	0.000	0.000	0.000
85	A	329	TYR	0	-0.010	-0.020	28.537	0.006	0.006	0.000	0.000	0.000	0.000
86	A	330	SER	0	-0.009	-0.016	28.825	0.004	0.004	0.000	0.000	0.000	0.000
87	A	331	SER	0	0.033	0.047	26.697	0.000	0.000	0.000	0.000	0.000	0.000
88	A	332	VAL	0	-0.001	0.019	22.462	0.002	0.002	0.000	0.000	0.000	0.000
89	A	333	SER	0	-0.015	-0.012	24.178	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	334	GLU	-1	-0.906	-0.988	22.341	0.167	0.167	0.000	0.000	0.000	0.000
91	A	335	VAL	0	-0.070	-0.002	20.163	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	354	LEU	0	-0.033	-0.034	9.727	0.026	0.026	0.000	0.000	0.000	0.000
93	A	355	LYS	1	0.966	0.994	11.137	-0.253	-0.253	0.000	0.000	0.000	0.000
94	A	356	ILE	0	0.045	0.015	13.340	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	357	CYS	0	-0.041	0.004	15.108	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	358	ASP	-1	-0.847	-0.943	11.908	0.058	0.058	0.000	0.000	0.000	0.000
97	A	359	LEU	0	-0.039	-0.028	14.969	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	360	HIS	0	-0.034	-0.014	17.132	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	361	LEU	0	-0.074	-0.028	15.481	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	362	GLN	0	-0.047	-0.017	13.855	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	363	THR	0	0.004	0.001	18.276	0.005	0.005	0.000	0.000	0.000	0.000
102	A	364	GLU	-1	-0.944	-0.987	19.625	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	365	GLU	-1	-0.929	-0.908	19.659	0.012	0.012	0.000	0.000	0.000	0.000
104	A	366	ARG	1	0.899	0.940	12.485	-0.087	-0.087	0.000	0.000	0.000	0.000
105	A	367	LEU	0	-0.040	-0.029	17.127	0.014	0.014	0.000	0.000	0.000	0.000
106	A	368	VAL	0	-0.090	-0.048	15.375	0.018	0.018	0.000	0.000	0.000	0.000
107	A	369	ASP	-1	-0.838	-0.929	13.969	0.390	0.390	0.000	0.000	0.000	0.000
108	A	370	GLY	0	-0.001	-0.011	14.561	0.015	0.015	0.000	0.000	0.000	0.000
109	A	371	GLU	-1	-0.952	-0.973	15.493	0.414	0.414	0.000	0.000	0.000	0.000
110	A	372	PHE	0	0.042	0.028	15.823	0.001	0.001	0.000	0.000	0.000	0.000
111	A	373	LYS	1	0.977	0.995	19.926	-0.163	-0.163	0.000	0.000	0.000	0.000
112	A	374	VAL	0	0.027	0.024	23.127	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	375	TYR	0	-0.006	-0.015	25.905	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	376	ARG	1	0.880	0.931	28.662	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	377	LYS	1	0.943	0.976	30.238	-0.085	-0.085	0.000	0.000	0.000	0.000
116	A	378	SER	0	-0.069	-0.023	32.758	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	379	SER	0	0.053	0.025	35.021	0.003	0.003	0.000	0.000	0.000	0.000
118	A	380	GLY	0	0.017	0.003	36.243	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	381	ASN	0	-0.066	-0.019	37.218	0.000	0.000	0.000	0.000	0.000	0.000
120	A	382	ASN	0	0.076	0.008	37.564	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	383	CYS	0	-0.106	-0.036	33.429	0.002	0.002	0.000	0.000	0.000	0.000
122	A	384	ILE	0	0.006	0.006	32.190	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	385	CYM	-1	-0.877	-0.918	31.045	0.077	0.077	0.000	0.000	0.000	0.000
124	A	386	TYR	0	0.022	-0.022	27.485	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	387	GLY	0	-0.006	-0.004	26.957	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	388	ILE	0	-0.032	-0.019	20.724	0.004	0.004	0.000	0.000	0.000	0.000
127	A	389	TRP	0	-0.010	-0.017	21.909	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	390	ASP	-1	-0.741	-0.913	16.866	0.217	0.217	0.000	0.000	0.000	0.000
129	A	391	ASP	-1	-0.934	-0.952	17.526	0.142	0.142	0.000	0.000	0.000	0.000
130	A	392	THR	0	-0.138	-0.080	15.874	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	393	GLY	0	0.011	0.009	18.468	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	394	ALA	0	-0.006	-0.010	21.442	0.014	0.014	0.000	0.000	0.000	0.000
133	A	395	MET	0	-0.007	0.020	21.091	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	396	LYS	1	0.972	1.003	23.844	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	397	VAL	0	0.022	0.007	23.922	0.006	0.006	0.000	0.000	0.000	0.000
136	A	398	VAL	0	-0.017	0.009	26.469	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	399	VAL	0	0.031	0.013	27.798	0.006	0.006	0.000	0.000	0.000	0.000
138	A	400	SER	0	0.026	0.009	30.060	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	401	GLY	0	0.005	-0.004	31.746	0.006	0.006	0.000	0.000	0.000	0.000
140	A	402	GLN	0	0.044	0.008	32.215	0.003	0.003	0.000	0.000	0.000	0.000
141	A	403	LEU	0	0.045	0.026	26.277	0.002	0.002	0.000	0.000	0.000	0.000
142	A	404	THR	0	-0.048	-0.005	30.652	0.004	0.004	0.000	0.000	0.000	0.000
143	A	405	SER	0	-0.028	-0.013	33.250	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	406	VAL	0	-0.066	-0.009	28.416	0.000	0.000	0.000	0.000	0.000	0.000
145	A	407	ASN	0	-0.024	-0.012	31.664	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	408	CYS	0	0.061	0.024	28.536	0.013	0.013	0.000	0.000	0.000	0.000
147	A	409	GLU	-1	-0.979	-0.984	30.690	0.081	0.081	0.000	0.000	0.000	0.000
148	A	410	ILE	0	-0.004	-0.005	30.079	0.009	0.009	0.000	0.000	0.000	0.000
149	A	411	GLY	0	-0.021	0.001	28.789	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	412	ASN	0	-0.047	-0.015	27.263	0.005	0.005	0.000	0.000	0.000	0.000
151	A	413	THR	0	0.039	0.008	20.788	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	414	ILE	0	0.025	0.013	22.226	0.002	0.002	0.000	0.000	0.000	0.000
153	A	415	ARG	1	0.885	0.965	14.074	-0.502	-0.502	0.000	0.000	0.000	0.000
154	A	416	LEU	0	-0.009	-0.019	19.020	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	417	VAL	0	-0.024	-0.014	17.222	0.051	0.051	0.000	0.000	0.000	0.000
156	A	418	CYS	0	-0.011	-0.001	18.465	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	419	PHE	0	0.015	0.019	19.769	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	420	GLU	-1	-0.862	-0.945	20.340	0.075	0.075	0.000	0.000	0.000	0.000
159	A	421	LEU	0	-0.018	-0.005	18.310	0.000	0.000	0.000	0.000	0.000	0.000
160	A	422	THR	0	-0.047	-0.024	21.782	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	423	SER	0	0.085	0.053	25.159	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	424	ASN	0	-0.117	-0.092	26.857	0.002	0.002	0.000	0.000	0.000	0.000
163	A	425	ALA	0	-0.043	-0.014	29.041	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	426	ASP	-1	-0.998	-0.982	30.564	0.028	0.028	0.000	0.000	0.000	0.000
165	A	427	GLU	-1	-0.842	-0.926	26.296	0.042	0.042	0.000	0.000	0.000	0.000
166	A	428	TRP	0	0.029	0.027	21.953	0.003	0.003	0.000	0.000	0.000	0.000
167	A	429	PHE	0	-0.011	-0.030	24.554	0.006	0.006	0.000	0.000	0.000	0.000
168	A	430	LEU	0	0.034	0.011	19.627	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	431	ARG	1	0.933	0.983	23.706	-0.065	-0.065	0.000	0.000	0.000	0.000
170	A	432	ALA	0	0.007	0.003	24.962	0.011	0.011	0.000	0.000	0.000	0.000
171	A	433	THR	0	-0.042	-0.009	25.077	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	434	ARG	1	0.924	0.945	27.695	-0.071	-0.071	0.000	0.000	0.000	0.000
173	A	435	TYR	0	0.006	-0.005	24.986	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	436	SER	0	0.050	0.045	23.686	0.011	0.011	0.000	0.000	0.000	0.000
175	A	437	TYR	0	-0.065	-0.036	22.403	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	438	MET	0	0.007	-0.001	22.917	0.012	0.012	0.000	0.000	0.000	0.000
177	A	439	GLU	-1	-0.895	-0.962	22.923	0.256	0.256	0.000	0.000	0.000	0.000
178	A	440	VAL	0	-0.016	0.003	23.541	0.014	0.014	0.000	0.000	0.000	0.000
179	A	441	ILE	0	0.017	0.002	20.459	0.000	0.000	0.000	0.000	0.000	0.000
180	A	442	MET	0	-0.026	-0.012	22.468	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:245:LEU)