FMO DATABASE

FMODB ID: 1742Z

Calculation Name: 2GHV-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GHV

Chain ID: E

ChEMBL ID:

UniProt ID: P59594

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1958291.053248
FMO2-HF: Nuclear repulsion	1884717.701362
FMO2-HF: Total energy	-73573.351886
FMO2-MP2: Total energy	-73786.363016

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(E:320:THR)

Summations of interaction energy for fragment #1(E:320:THR)

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.
-0.405	1.05	0.019	-0.55	-0.923	0.002

Interaction energy analysis for fragmet #1(E:320:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.019

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	E	322	LEU	0	0.059	0.043	3.791	-0.114	0.864	0.001	-0.401	-0.577	0.001
4	E	323	CYS	0	-0.060	-0.030	6.259	-0.401	-0.401	0.000	0.000	0.000	0.000
5	E	324	PRO	0	0.031	0.029	9.578	0.209	0.209	0.000	0.000	0.000	0.000
6	E	325	PHE	0	0.047	-0.011	12.194	0.030	0.030	0.000	0.000	0.000	0.000
7	E	326	GLY	0	0.029	0.019	14.189	0.031	0.031	0.000	0.000	0.000	0.000
8	E	327	GLU	-1	-0.839	-0.918	13.702	-0.381	-0.381	0.000	0.000	0.000	0.000
9	E	328	VAL	0	-0.034	0.000	17.188	-0.003	-0.003	0.000	0.000	0.000	0.000
10	E	329	PHE	0	0.011	-0.013	17.595	0.015	0.015	0.000	0.000	0.000	0.000
11	E	330	ASN	0	-0.039	-0.022	18.967	0.039	0.039	0.000	0.000	0.000	0.000
12	E	331	ALA	0	0.068	0.062	20.901	0.014	0.014	0.000	0.000	0.000	0.000
13	E	332	THR	0	0.019	-0.008	21.987	0.003	0.003	0.000	0.000	0.000	0.000
14	E	333	LYS	1	0.907	0.957	25.241	0.044	0.044	0.000	0.000	0.000	0.000
15	E	334	PHE	0	0.050	0.029	23.623	-0.010	-0.010	0.000	0.000	0.000	0.000
16	E	335	PRO	0	0.027	0.033	25.973	0.011	0.011	0.000	0.000	0.000	0.000
17	E	336	SER	0	0.018	-0.007	28.992	0.008	0.008	0.000	0.000	0.000	0.000
18	E	337	VAL	0	0.011	0.017	31.625	-0.009	-0.009	0.000	0.000	0.000	0.000
19	E	338	TYR	0	-0.033	-0.015	32.618	-0.007	-0.007	0.000	0.000	0.000	0.000
20	E	339	ALA	0	-0.044	-0.018	31.019	-0.005	-0.005	0.000	0.000	0.000	0.000
21	E	340	TRP	0	-0.054	0.008	25.912	-0.012	-0.012	0.000	0.000	0.000	0.000
22	E	341	GLU	-1	-0.903	-0.949	23.622	-0.160	-0.160	0.000	0.000	0.000	0.000
23	E	342	ARG	1	0.829	0.886	21.144	0.258	0.258	0.000	0.000	0.000	0.000
24	E	343	LYS	1	0.819	0.910	13.617	0.455	0.455	0.000	0.000	0.000	0.000
25	E	344	LYS	1	0.829	0.903	15.088	0.612	0.612	0.000	0.000	0.000	0.000
26	E	345	ILE	0	-0.013	-0.005	11.768	-0.054	-0.054	0.000	0.000	0.000	0.000
27	E	346	SER	0	0.040	0.014	11.525	0.128	0.128	0.000	0.000	0.000	0.000
28	E	347	ASN	0	-0.049	-0.007	7.962	-0.090	-0.090	0.000	0.000	0.000	0.000
29	E	348	CYS	0	-0.004	0.007	5.363	-0.643	-0.643	0.000	0.000	0.000	0.000
30	E	349	VAL	0	0.030	0.018	3.875	-0.095	0.382	0.018	-0.149	-0.346	0.001
31	E	350	ALA	0	0.022	-0.005	5.899	0.132	0.132	0.000	0.000	0.000	0.000
32	E	351	ASP	-1	-0.832	-0.895	8.858	0.854	0.854	0.000	0.000	0.000	0.000
33	E	352	TYR	0	-0.024	-0.027	10.409	-0.121	-0.121	0.000	0.000	0.000	0.000
34	E	353	SER	0	-0.050	-0.044	13.138	-0.088	-0.088	0.000	0.000	0.000	0.000
35	E	354	VAL	0	-0.051	-0.014	11.346	-0.027	-0.027	0.000	0.000	0.000	0.000
36	E	355	LEU	0	-0.028	0.001	14.305	-0.071	-0.071	0.000	0.000	0.000	0.000
37	E	356	TYR	0	-0.029	-0.016	17.131	0.029	0.029	0.000	0.000	0.000	0.000
38	E	357	ASN	0	0.034	0.017	20.730	-0.029	-0.029	0.000	0.000	0.000	0.000
39	E	358	SER	0	-0.004	-0.024	22.898	-0.013	-0.013	0.000	0.000	0.000	0.000
40	E	359	THR	0	-0.027	-0.001	22.531	-0.018	-0.018	0.000	0.000	0.000	0.000
41	E	360	PHE	0	-0.014	-0.006	24.673	-0.003	-0.003	0.000	0.000	0.000	0.000
42	E	361	PHE	0	0.012	-0.003	21.683	-0.009	-0.009	0.000	0.000	0.000	0.000
43	E	362	SER	0	-0.037	-0.017	27.455	0.000	0.000	0.000	0.000	0.000	0.000
44	E	363	THR	0	-0.040	-0.024	29.719	-0.002	-0.002	0.000	0.000	0.000	0.000
45	E	364	PHE	0	0.082	0.040	21.941	-0.004	-0.004	0.000	0.000	0.000	0.000
46	E	365	LYS	1	0.892	0.955	27.645	0.056	0.056	0.000	0.000	0.000	0.000
47	E	366	CYS	0	-0.063	-0.021	22.946	0.013	0.013	0.000	0.000	0.000	0.000
48	E	367	TYR	0	0.027	0.004	27.301	0.016	0.016	0.000	0.000	0.000	0.000
49	E	368	GLY	0	0.087	0.044	27.282	-0.012	-0.012	0.000	0.000	0.000	0.000
50	E	369	VAL	0	-0.029	-0.003	24.281	-0.007	-0.007	0.000	0.000	0.000	0.000
51	E	370	SER	0	0.040	0.017	26.291	0.013	0.013	0.000	0.000	0.000	0.000
52	E	371	ALA	0	0.078	0.020	26.184	-0.006	-0.006	0.000	0.000	0.000	0.000
53	E	372	THR	0	-0.030	-0.011	25.678	-0.008	-0.008	0.000	0.000	0.000	0.000
54	E	373	LYS	1	0.884	0.933	22.438	0.188	0.188	0.000	0.000	0.000	0.000
55	E	374	LEU	0	0.022	0.025	22.111	-0.008	-0.008	0.000	0.000	0.000	0.000
56	E	375	ASN	0	-0.011	-0.005	16.442	0.017	0.017	0.000	0.000	0.000	0.000
57	E	376	ASP	-1	-0.819	-0.910	17.444	-0.276	-0.276	0.000	0.000	0.000	0.000
58	E	377	LEU	0	-0.039	-0.024	18.031	-0.017	-0.017	0.000	0.000	0.000	0.000
59	E	378	CYS	0	-0.056	-0.023	13.689	0.040	0.040	0.000	0.000	0.000	0.000
60	E	379	PHE	0	-0.058	-0.042	13.895	-0.003	-0.003	0.000	0.000	0.000	0.000
61	E	380	SER	0	0.034	0.018	10.872	-0.021	-0.021	0.000	0.000	0.000	0.000
62	E	381	ASN	0	-0.025	-0.042	11.608	-0.239	-0.239	0.000	0.000	0.000	0.000
63	E	382	VAL	0	-0.010	0.023	14.359	0.088	0.088	0.000	0.000	0.000	0.000
64	E	383	TYR	0	-0.042	-0.041	16.782	-0.064	-0.064	0.000	0.000	0.000	0.000
65	E	384	ALA	0	0.028	0.007	18.779	0.035	0.035	0.000	0.000	0.000	0.000
66	E	385	ASP	-1	-0.757	-0.813	20.516	-0.224	-0.224	0.000	0.000	0.000	0.000
67	E	386	SER	0	0.016	0.000	22.510	0.018	0.018	0.000	0.000	0.000	0.000
68	E	387	PHE	0	-0.006	-0.019	25.049	0.000	0.000	0.000	0.000	0.000	0.000
69	E	388	VAL	0	0.008	0.013	28.612	0.007	0.007	0.000	0.000	0.000	0.000
70	E	389	VAL	0	-0.009	-0.002	31.589	-0.003	-0.003	0.000	0.000	0.000	0.000
71	E	390	LYS	1	0.841	0.908	34.848	0.040	0.040	0.000	0.000	0.000	0.000
72	E	391	GLY	0	0.040	0.018	36.812	-0.004	-0.004	0.000	0.000	0.000	0.000
73	E	392	ASP	-1	-0.876	-0.942	37.648	-0.033	-0.033	0.000	0.000	0.000	0.000
74	E	393	ASP	-1	-0.823	-0.903	37.336	-0.055	-0.055	0.000	0.000	0.000	0.000
75	E	394	VAL	0	-0.002	0.009	32.463	-0.007	-0.007	0.000	0.000	0.000	0.000
76	E	395	ARG	1	0.808	0.901	34.284	0.052	0.052	0.000	0.000	0.000	0.000
77	E	396	GLN	0	-0.027	-0.018	36.567	-0.004	-0.004	0.000	0.000	0.000	0.000
78	E	397	ILE	0	-0.020	0.002	29.953	-0.007	-0.007	0.000	0.000	0.000	0.000
79	E	398	ALA	0	0.005	-0.013	31.749	-0.001	-0.001	0.000	0.000	0.000	0.000
80	E	399	PRO	0	0.046	0.029	31.695	0.000	0.000	0.000	0.000	0.000	0.000
81	E	400	GLY	0	-0.009	-0.006	34.432	0.007	0.007	0.000	0.000	0.000	0.000
82	E	401	GLN	0	-0.093	-0.014	36.417	0.010	0.010	0.000	0.000	0.000	0.000
83	E	402	THR	0	0.001	-0.004	38.772	-0.003	-0.003	0.000	0.000	0.000	0.000
84	E	403	GLY	0	0.005	-0.001	41.329	0.004	0.004	0.000	0.000	0.000	0.000
85	E	404	VAL	0	0.024	0.008	40.943	-0.004	-0.004	0.000	0.000	0.000	0.000
86	E	405	ILE	0	-0.014	-0.001	35.401	-0.004	-0.004	0.000	0.000	0.000	0.000
87	E	406	ALA	0	0.039	0.021	36.339	-0.006	-0.006	0.000	0.000	0.000	0.000
88	E	407	ASP	-1	-0.779	-0.887	37.424	-0.077	-0.077	0.000	0.000	0.000	0.000
89	E	408	TYR	0	-0.031	-0.026	39.418	-0.003	-0.003	0.000	0.000	0.000	0.000
90	E	409	ASN	0	-0.041	-0.024	35.225	0.000	0.000	0.000	0.000	0.000	0.000
91	E	410	TYR	0	0.029	-0.039	26.769	-0.002	-0.002	0.000	0.000	0.000	0.000
92	E	411	LYS	1	0.871	0.968	33.332	0.105	0.105	0.000	0.000	0.000	0.000
93	E	412	LEU	0	0.008	0.010	28.125	-0.011	-0.011	0.000	0.000	0.000	0.000
94	E	413	PRO	0	-0.014	-0.012	29.339	0.009	0.009	0.000	0.000	0.000	0.000
95	E	414	ASP	-1	-0.826	-0.920	32.506	-0.097	-0.097	0.000	0.000	0.000	0.000
96	E	415	ASP	-1	-0.921	-0.961	31.711	-0.144	-0.144	0.000	0.000	0.000	0.000
97	E	416	PHE	0	-0.042	-0.016	25.398	-0.009	-0.009	0.000	0.000	0.000	0.000
98	E	417	MET	0	0.020	0.008	23.551	0.013	0.013	0.000	0.000	0.000	0.000
99	E	418	GLY	0	0.040	0.013	23.392	-0.026	-0.026	0.000	0.000	0.000	0.000
100	E	420	VAL	0	-0.013	-0.004	24.732	-0.012	-0.012	0.000	0.000	0.000	0.000
101	E	421	LEU	0	-0.014	0.004	21.654	0.013	0.013	0.000	0.000	0.000	0.000
102	E	422	ALA	0	0.011	-0.004	25.934	-0.006	-0.006	0.000	0.000	0.000	0.000
103	E	423	TRP	0	0.010	0.001	23.904	0.006	0.006	0.000	0.000	0.000	0.000
104	E	424	ASN	0	-0.009	-0.001	29.837	-0.002	-0.002	0.000	0.000	0.000	0.000
105	E	425	THR	0	0.007	-0.031	29.000	0.006	0.006	0.000	0.000	0.000	0.000
106	E	426	ARG	1	0.910	0.958	32.114	-0.006	-0.006	0.000	0.000	0.000	0.000
107	E	427	ASN	0	-0.008	-0.020	32.865	-0.002	-0.002	0.000	0.000	0.000	0.000
108	E	428	ILE	0	-0.019	0.000	28.418	0.004	0.004	0.000	0.000	0.000	0.000
109	E	429	ASP	-1	-0.732	-0.776	30.918	-0.037	-0.037	0.000	0.000	0.000	0.000
110	E	430	ALA	0	-0.007	0.007	33.905	-0.005	-0.005	0.000	0.000	0.000	0.000
111	E	431	THR	0	-0.013	-0.007	37.630	0.003	0.003	0.000	0.000	0.000	0.000
112	E	432	SER	0	0.015	0.008	40.347	-0.002	-0.002	0.000	0.000	0.000	0.000
113	E	433	THR	0	0.031	0.007	43.170	0.000	0.000	0.000	0.000	0.000	0.000
114	E	434	GLY	0	-0.004	0.007	42.640	-0.002	-0.002	0.000	0.000	0.000	0.000
115	E	435	ASN	0	-0.074	-0.043	35.364	-0.001	-0.001	0.000	0.000	0.000	0.000
116	E	436	TYR	0	0.059	0.015	39.791	-0.002	-0.002	0.000	0.000	0.000	0.000
117	E	437	ASN	0	-0.060	-0.040	34.935	-0.005	-0.005	0.000	0.000	0.000	0.000
118	E	438	TYR	0	-0.068	-0.042	30.754	-0.007	-0.007	0.000	0.000	0.000	0.000
119	E	439	LYS	1	0.846	0.905	35.715	0.052	0.052	0.000	0.000	0.000	0.000
120	E	440	TYR	0	-0.013	0.000	36.267	-0.005	-0.005	0.000	0.000	0.000	0.000
121	E	441	ARG	1	0.820	0.886	37.232	0.088	0.088	0.000	0.000	0.000	0.000
122	E	442	TYR	0	-0.060	-0.047	40.372	0.000	0.000	0.000	0.000	0.000	0.000
123	E	443	LEU	0	-0.030	0.006	43.777	0.002	0.002	0.000	0.000	0.000	0.000
124	E	444	ARG	1	0.777	0.848	38.035	0.095	0.095	0.000	0.000	0.000	0.000
125	E	445	HIS	0	-0.032	0.007	44.267	0.000	0.000	0.000	0.000	0.000	0.000
126	E	446	GLY	0	0.019	0.007	43.559	-0.003	-0.003	0.000	0.000	0.000	0.000
127	E	447	LYS	1	0.802	0.890	41.040	0.070	0.070	0.000	0.000	0.000	0.000
128	E	448	LEU	0	-0.058	-0.001	34.890	-0.002	-0.002	0.000	0.000	0.000	0.000
129	E	449	ARG	1	0.943	0.960	35.546	0.108	0.108	0.000	0.000	0.000	0.000
130	E	450	PRO	0	0.021	-0.011	32.067	-0.001	-0.001	0.000	0.000	0.000	0.000
131	E	451	PHE	0	-0.023	-0.008	26.663	-0.011	-0.011	0.000	0.000	0.000	0.000
132	E	452	GLU	-1	-0.786	-0.861	30.237	-0.122	-0.122	0.000	0.000	0.000	0.000
133	E	453	ARG	1	0.851	0.901	27.670	0.161	0.161	0.000	0.000	0.000	0.000
134	E	454	ASP	-1	-0.767	-0.844	32.389	-0.096	-0.096	0.000	0.000	0.000	0.000
135	E	455	ILE	0	0.034	0.025	30.994	0.005	0.005	0.000	0.000	0.000	0.000
136	E	456	SER	0	-0.039	-0.032	34.829	0.007	0.007	0.000	0.000	0.000	0.000
137	E	457	ASN	0	0.041	-0.002	38.374	0.002	0.002	0.000	0.000	0.000	0.000
138	E	458	VAL	0	0.020	0.016	41.233	0.003	0.003	0.000	0.000	0.000	0.000
139	E	459	PRO	0	-0.019	-0.012	44.142	0.000	0.000	0.000	0.000	0.000	0.000
140	E	460	PHE	0	0.020	0.009	46.677	-0.001	-0.001	0.000	0.000	0.000	0.000
141	E	461	SER	0	0.081	0.007	48.684	0.004	0.004	0.000	0.000	0.000	0.000
142	E	462	PRO	0	-0.015	-0.026	51.265	-0.003	-0.003	0.000	0.000	0.000	0.000
143	E	463	ASP	-1	-0.834	-0.881	52.850	-0.048	-0.048	0.000	0.000	0.000	0.000
144	E	464	GLY	0	0.007	0.015	50.661	-0.001	-0.001	0.000	0.000	0.000	0.000
145	E	465	LYS	1	0.843	0.917	51.140	0.042	0.042	0.000	0.000	0.000	0.000
146	E	466	PRO	0	0.013	-0.006	50.443	-0.001	-0.001	0.000	0.000	0.000	0.000
147	E	467	CYS	0	-0.042	0.017	50.490	0.000	0.000	0.000	0.000	0.000	0.000
148	E	468	THR	0	-0.011	-0.012	50.986	-0.001	-0.001	0.000	0.000	0.000	0.000
149	E	469	PRO	0	0.021	0.024	50.138	0.002	0.002	0.000	0.000	0.000	0.000
150	E	470	PRO	0	-0.011	-0.004	53.414	0.000	0.000	0.000	0.000	0.000	0.000
151	E	471	ALA	0	0.005	0.000	55.935	0.001	0.001	0.000	0.000	0.000	0.000
152	E	472	LEU	0	0.034	-0.002	56.309	-0.001	-0.001	0.000	0.000	0.000	0.000
153	E	473	ASN	0	-0.023	-0.010	56.084	-0.001	-0.001	0.000	0.000	0.000	0.000
154	E	475	TYR	0	0.002	-0.004	49.926	0.002	0.002	0.000	0.000	0.000	0.000
155	E	476	TRP	0	0.052	0.021	45.163	-0.003	-0.003	0.000	0.000	0.000	0.000
156	E	477	PRO	0	0.007	0.016	42.649	0.002	0.002	0.000	0.000	0.000	0.000
157	E	478	LEU	0	-0.007	-0.005	38.649	-0.003	-0.003	0.000	0.000	0.000	0.000
158	E	479	ASN	0	0.002	-0.009	41.719	0.005	0.005	0.000	0.000	0.000	0.000
159	E	480	ASP	-1	-0.792	-0.884	40.491	-0.048	-0.048	0.000	0.000	0.000	0.000
160	E	481	TYR	0	-0.070	-0.066	36.368	0.001	0.001	0.000	0.000	0.000	0.000
161	E	482	GLY	0	0.045	0.025	40.574	0.001	0.001	0.000	0.000	0.000	0.000
162	E	483	PHE	0	-0.007	-0.008	36.018	0.003	0.003	0.000	0.000	0.000	0.000
163	E	484	TYR	0	0.030	0.032	40.377	0.002	0.002	0.000	0.000	0.000	0.000
164	E	485	THR	0	-0.041	-0.024	40.302	-0.001	-0.001	0.000	0.000	0.000	0.000
165	E	486	THR	0	-0.014	-0.008	41.705	0.002	0.002	0.000	0.000	0.000	0.000
166	E	487	THR	0	0.027	0.011	42.623	-0.002	-0.002	0.000	0.000	0.000	0.000
167	E	488	GLY	0	0.051	0.032	43.405	0.002	0.002	0.000	0.000	0.000	0.000
168	E	489	ILE	0	0.046	0.004	38.569	-0.002	-0.002	0.000	0.000	0.000	0.000
169	E	490	GLY	0	0.069	0.042	39.751	-0.002	-0.002	0.000	0.000	0.000	0.000
170	E	491	TYR	0	-0.010	-0.012	41.183	-0.005	-0.005	0.000	0.000	0.000	0.000
171	E	492	GLN	0	-0.025	0.005	37.777	0.000	0.000	0.000	0.000	0.000	0.000
172	E	493	PRO	0	0.020	0.012	34.128	-0.003	-0.003	0.000	0.000	0.000	0.000
173	E	494	TYR	0	0.010	-0.005	32.317	0.008	0.008	0.000	0.000	0.000	0.000
174	E	495	ARG	1	0.776	0.884	25.844	0.032	0.032	0.000	0.000	0.000	0.000
175	E	496	VAL	0	-0.012	-0.016	27.844	0.007	0.007	0.000	0.000	0.000	0.000
176	E	497	VAL	0	0.015	0.004	21.199	-0.008	-0.008	0.000	0.000	0.000	0.000
177	E	498	VAL	0	-0.032	-0.017	24.240	0.012	0.012	0.000	0.000	0.000	0.000
178	E	499	LEU	0	-0.004	0.014	18.735	-0.023	-0.023	0.000	0.000	0.000	0.000
179	E	500	SER	0	0.024	0.002	21.553	0.018	0.018	0.000	0.000	0.000	0.000
180	E	501	PHE	0	0.006	-0.010	19.802	-0.034	-0.034	0.000	0.000	0.000	0.000
181	E	502	GLU	-1	-0.820	-0.866	17.523	-0.505	-0.505	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:320:THR)