FMO DATABASE

FMODB ID: 8NK9Y

Calculation Name: 3GW2-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3GW2

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-07-08

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	178
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-588699.536158
FMO2-HF: Nuclear repulsion	554377.305004
FMO2-HF: Total energy	-34322.231154
FMO2-MP2: Total energy	-34423.597988

3D Structure Molmil

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:7:ARG)

Summations of interaction energy for fragment #1(A:7: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.
-0.754	2.059	-0.009	-1.56	-1.243	0.006

Interaction energy analysis for fragmet #1(A:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.143 / q_NPA : 0.061

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].
4	A	8	LYS	1	0.896	1.066	3.808	0.668	1.077	0.003	-0.176	-0.236	0.001
5	A	9	ALA	0	0.073	-0.094	3.611	-1.097	1.281	-0.009	-1.354	-1.015	0.005
6	A	9	ALA	0	-0.018	0.125	4.541	0.028	0.074	-0.001	-0.008	-0.036	0.000
7	A	10	ALA	0	0.062	-0.106	4.548	-1.634	-1.654	-0.002	-0.022	0.044	0.000
8	A	10	ALA	0	-0.071	0.111	8.389	0.098	0.098	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.117	-0.122	7.467	0.460	0.460	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.055	0.135	7.990	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.031	-0.117	8.227	0.355	0.355	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.053	0.095	7.138	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	ASP	0	0.099	-0.079	9.828	0.255	0.255	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.926	-0.847	9.100	-1.583	-1.583	0.000	0.000	0.000	0.000
15	A	14	GLN	0	0.054	-0.106	11.831	0.174	0.174	0.000	0.000	0.000	0.000
16	A	14	GLN	0	-0.045	0.124	13.249	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	15	VAL	0	0.073	-0.109	12.901	0.132	0.132	0.000	0.000	0.000	0.000
18	A	15	VAL	0	-0.066	0.115	12.597	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	16	ALA	0	0.161	-0.073	13.986	0.111	0.111	0.000	0.000	0.000	0.000
20	A	16	ALA	0	-0.077	0.103	14.328	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	17	ARG	0	0.001	-0.131	15.840	0.085	0.085	0.000	0.000	0.000	0.000
22	A	17	ARG	1	0.806	1.051	13.039	0.780	0.780	0.000	0.000	0.000	0.000
23	A	18	VAL	0	0.049	-0.106	17.515	0.066	0.066	0.000	0.000	0.000	0.000
24	A	18	VAL	0	-0.064	0.125	17.605	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	19	GLY	0	0.070	-0.081	18.434	0.049	0.049	0.000	0.000	0.000	0.000
26	A	20	LYS	0	0.131	0.027	19.900	0.047	0.047	0.000	0.000	0.000	0.000
27	A	20	LYS	1	0.841	1.051	20.432	0.317	0.317	0.000	0.000	0.000	0.000
28	A	21	ALA	0	0.044	-0.120	21.735	0.040	0.040	0.000	0.000	0.000	0.000
29	A	21	ALA	0	-0.084	0.107	22.504	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	22	LEU	0	0.059	-0.111	23.111	0.030	0.030	0.000	0.000	0.000	0.000
31	A	22	LEU	0	-0.023	0.136	21.976	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	23	ALA	0	0.120	-0.067	24.365	0.026	0.026	0.000	0.000	0.000	0.000
33	A	23	ALA	0	-0.102	0.100	23.933	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	24	ASN	0	0.030	-0.119	25.846	0.009	0.009	0.000	0.000	0.000	0.000
35	A	24	ASN	0	-0.119	0.041	29.317	0.006	0.006	0.000	0.000	0.000	0.000
36	A	25	GLY	0	0.083	-0.061	29.591	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	26	ARG	0	0.119	0.034	32.169	0.004	0.004	0.000	0.000	0.000	0.000
38	A	26	ARG	1	0.745	0.992	34.784	0.118	0.118	0.000	0.000	0.000	0.000
39	A	27	ARG	0	0.090	-0.083	30.440	0.009	0.009	0.000	0.000	0.000	0.000
40	A	27	ARG	1	0.688	0.970	26.104	0.232	0.232	0.000	0.000	0.000	0.000
41	A	28	LEU	0	0.028	-0.128	30.254	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	28	LEU	0	-0.048	0.139	27.482	0.000	0.000	0.000	0.000	0.000	0.000
43	A	29	GLN	0	0.142	-0.069	31.085	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	29	GLN	0	-0.025	0.086	35.480	0.001	0.001	0.000	0.000	0.000	0.000
45	A	30	ILE	0	0.052	-0.071	33.050	0.010	0.010	0.000	0.000	0.000	0.000
46	A	30	ILE	0	-0.096	0.060	32.068	0.000	0.000	0.000	0.000	0.000	0.000
47	A	31	LEU	0	0.029	-0.113	30.098	0.004	0.004	0.000	0.000	0.000	0.000
48	A	31	LEU	0	-0.092	0.087	27.034	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	32	ASP	0	0.132	-0.088	31.384	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	32	ASP	-1	-0.919	-0.832	33.997	-0.145	-0.145	0.000	0.000	0.000	0.000
51	A	33	LEU	0	0.084	-0.085	34.337	0.006	0.006	0.000	0.000	0.000	0.000
52	A	33	LEU	0	-0.160	0.072	36.089	0.001	0.001	0.000	0.000	0.000	0.000
53	A	34	LEU	0	0.012	-0.090	33.431	0.010	0.010	0.000	0.000	0.000	0.000
54	A	34	LEU	0	-0.133	0.052	32.138	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	35	ALA	0	0.114	-0.090	33.282	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	35	ALA	0	-0.095	0.113	32.332	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	36	GLN	0	0.095	-0.094	34.014	0.005	0.005	0.000	0.000	0.000	0.000
58	A	36	GLN	0	-0.097	0.078	31.347	0.000	0.000	0.000	0.000	0.000	0.000
59	A	37	GLY	0	0.000	-0.110	35.038	0.010	0.010	0.000	0.000	0.000	0.000
60	A	38	GLU	0	0.156	0.009	35.170	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	38	GLU	-1	-0.935	-0.787	34.252	-0.139	-0.139	0.000	0.000	0.000	0.000
62	A	39	ARG	0	0.009	-0.116	36.055	0.009	0.009	0.000	0.000	0.000	0.000
63	A	39	ARG	1	0.884	1.077	37.698	0.108	0.108	0.000	0.000	0.000	0.000
64	A	40	ALA	0	0.172	-0.076	36.934	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	40	ALA	0	-0.097	0.106	40.708	0.002	0.002	0.000	0.000	0.000	0.000
66	A	41	VAL	0	0.060	-0.114	37.465	0.002	0.002	0.000	0.000	0.000	0.000
67	A	41	VAL	0	-0.086	0.092	35.734	0.000	0.000	0.000	0.000	0.000	0.000
68	A	42	GLU	0	0.103	-0.090	38.265	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	42	GLU	-1	-0.886	-0.751	42.742	-0.091	-0.091	0.000	0.000	0.000	0.000
70	A	43	ALA	0	0.131	-0.075	41.625	0.003	0.003	0.000	0.000	0.000	0.000
71	A	43	ALA	0	-0.085	0.098	41.342	0.000	0.000	0.000	0.000	0.000	0.000
72	A	44	ILE	0	0.079	-0.075	37.446	0.005	0.005	0.000	0.000	0.000	0.000
73	A	44	ILE	0	-0.083	0.092	34.981	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	45	ALA	0	0.125	-0.066	38.830	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	45	ALA	0	-0.091	0.080	39.614	0.000	0.000	0.000	0.000	0.000	0.000
76	A	46	THR	0	-0.017	-0.101	40.107	0.000	0.000	0.000	0.000	0.000	0.000
77	A	46	THR	0	-0.062	0.051	44.095	0.002	0.002	0.000	0.000	0.000	0.000
78	A	47	ALA	0	0.102	-0.078	42.024	0.004	0.004	0.000	0.000	0.000	0.000
79	A	47	ALA	0	-0.064	0.106	41.052	0.000	0.000	0.000	0.000	0.000	0.000
80	A	48	THR	0	-0.040	-0.108	38.680	0.003	0.003	0.000	0.000	0.000	0.000
81	A	48	THR	0	-0.056	0.064	36.757	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	49	GLY	0	0.073	-0.047	40.136	0.000	0.000	0.000	0.000	0.000	0.000
83	A	50	MET	0	-0.008	-0.038	39.152	0.003	0.003	0.000	0.000	0.000	0.000
84	A	50	MET	0	-0.077	0.101	34.890	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	51	ASN	0	0.128	-0.033	40.638	0.003	0.003	0.000	0.000	0.000	0.000
86	A	51	ASN	0	-0.045	0.080	39.970	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	52	LEU	0	0.125	-0.106	39.436	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	52	LEU	0	-0.033	0.127	40.364	0.000	0.000	0.000	0.000	0.000	0.000
89	A	53	THR	0	0.010	-0.076	37.611	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	53	THR	0	-0.010	0.071	36.917	0.001	0.001	0.000	0.000	0.000	0.000
91	A	54	THR	0	0.091	-0.070	35.752	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	54	THR	0	-0.045	0.074	35.808	0.004	0.004	0.000	0.000	0.000	0.000
93	A	55	ALA	0	0.149	-0.056	34.653	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	55	ALA	0	-0.067	0.118	36.870	0.002	0.002	0.000	0.000	0.000	0.000
95	A	56	SER	0	0.062	-0.075	33.835	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	56	SER	0	-0.051	0.064	34.342	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	57	ALA	0	0.071	-0.105	31.477	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	57	ALA	0	-0.076	0.109	31.889	0.001	0.001	0.000	0.000	0.000	0.000
99	A	58	ASN	0	0.011	-0.082	29.858	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	58	ASN	0	-0.066	0.069	31.335	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	59	LEU	0	0.161	-0.087	29.259	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	59	LEU	0	-0.079	0.104	31.424	0.001	0.001	0.000	0.000	0.000	0.000
103	A	60	GLN	0	0.072	-0.099	27.998	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	60	GLN	0	-0.083	0.120	28.098	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	61	ALA	0	0.152	-0.073	25.466	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	61	ALA	0	-0.109	0.095	26.204	0.003	0.003	0.000	0.000	0.000	0.000
107	A	62	LEU	0	0.083	-0.113	24.383	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	62	LEU	0	-0.085	0.101	26.428	0.001	0.001	0.000	0.000	0.000	0.000
109	A	63	LYS	0	0.108	-0.075	24.322	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	63	LYS	1	0.853	1.064	25.152	0.265	0.265	0.000	0.000	0.000	0.000
111	A	64	SER	0	-0.067	-0.135	22.084	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	64	SER	0	-0.069	0.051	21.753	0.001	0.001	0.000	0.000	0.000	0.000
113	A	65	GLY	0	-0.003	-0.090	19.891	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	66	GLY	0	-0.029	-0.015	19.810	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	67	LEU	0	0.089	-0.001	21.513	0.002	0.002	0.000	0.000	0.000	0.000
116	A	67	LEU	0	-0.074	0.109	21.522	0.002	0.002	0.000	0.000	0.000	0.000
117	A	68	VAL	0	0.028	-0.103	24.100	0.017	0.017	0.000	0.000	0.000	0.000
118	A	68	VAL	0	-0.051	0.108	27.249	0.003	0.003	0.000	0.000	0.000	0.000
119	A	69	GLU	0	0.066	-0.131	25.965	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	69	GLU	-1	-0.872	-0.776	25.521	-0.225	-0.225	0.000	0.000	0.000	0.000
121	A	70	ALA	0	0.107	-0.099	27.753	0.010	0.010	0.000	0.000	0.000	0.000
122	A	70	ALA	0	-0.098	0.077	30.297	0.000	0.000	0.000	0.000	0.000	0.000
123	A	71	ARG	0	-0.026	-0.103	30.693	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	71	ARG	1	0.751	0.974	32.893	0.124	0.124	0.000	0.000	0.000	0.000
125	A	72	ARG	0	0.116	-0.118	33.525	0.001	0.001	0.000	0.000	0.000	0.000
126	A	72	ARG	1	0.820	1.067	34.985	0.132	0.132	0.000	0.000	0.000	0.000
127	A	73	GLU	0	0.084	-0.120	36.706	0.000	0.000	0.000	0.000	0.000	0.000
128	A	73	GLU	-1	-0.881	-0.737	39.278	-0.103	-0.103	0.000	0.000	0.000	0.000
129	A	74	GLY	0	0.040	-0.086	40.170	0.003	0.003	0.000	0.000	0.000	0.000
130	A	75	THR	0	0.037	0.005	41.487	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	75	THR	0	-0.032	0.085	44.060	0.002	0.002	0.000	0.000	0.000	0.000
132	A	76	ARG	0	0.022	-0.088	41.193	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	76	ARG	1	0.792	0.969	41.257	0.092	0.092	0.000	0.000	0.000	0.000
134	A	77	GLN	0	0.096	-0.091	36.831	0.000	0.000	0.000	0.000	0.000	0.000
135	A	77	GLN	0	-0.077	0.090	33.021	0.006	0.006	0.000	0.000	0.000	0.000
136	A	78	TYR	0	0.002	-0.139	35.874	0.003	0.003	0.000	0.000	0.000	0.000
137	A	78	TYR	0	-0.071	0.089	36.305	0.001	0.001	0.000	0.000	0.000	0.000
138	A	79	TYR	0	0.066	-0.097	32.340	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	79	TYR	0	-0.055	0.070	29.905	0.004	0.004	0.000	0.000	0.000	0.000
140	A	80	ARG	0	0.083	-0.075	31.120	0.011	0.011	0.000	0.000	0.000	0.000
141	A	80	ARG	1	0.781	1.003	28.911	0.184	0.184	0.000	0.000	0.000	0.000
142	A	81	ILE	0	0.156	-0.090	28.329	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	81	ILE	0	-0.097	0.118	27.137	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	82	ALA	0	0.046	-0.149	24.670	0.020	0.020	0.000	0.000	0.000	0.000
145	A	82	ALA	0	-0.066	0.138	24.041	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	83	GLY	0	-0.012	-0.106	24.824	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	84	GLU	0	0.144	0.035	25.745	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	84	GLU	-1	-0.945	-0.811	25.747	-0.176	-0.176	0.000	0.000	0.000	0.000
149	A	85	ASP	0	0.106	-0.101	21.640	0.018	0.018	0.000	0.000	0.000	0.000
150	A	85	ASP	-1	-0.911	-0.821	20.882	-0.291	-0.291	0.000	0.000	0.000	0.000
151	A	86	VAL	0	0.034	-0.107	22.877	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	86	VAL	0	-0.100	0.090	22.096	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	87	ALA	0	0.122	-0.082	23.977	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	87	ALA	0	-0.076	0.108	28.117	0.004	0.004	0.000	0.000	0.000	0.000
155	A	88	ARG	0	0.077	-0.101	25.285	0.012	0.012	0.000	0.000	0.000	0.000
156	A	88	ARG	1	0.728	0.974	22.105	0.229	0.229	0.000	0.000	0.000	0.000
157	A	89	LEU	0	0.120	-0.083	22.402	0.016	0.016	0.000	0.000	0.000	0.000
158	A	89	LEU	0	-0.136	0.078	20.014	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	90	PHE	0	0.050	-0.089	23.473	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	90	PHE	0	-0.094	0.083	26.741	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	91	ALA	0	0.134	-0.086	26.564	0.005	0.005	0.000	0.000	0.000	0.000
162	A	91	ALA	0	-0.081	0.103	28.383	0.002	0.002	0.000	0.000	0.000	0.000
163	A	92	LEU	0	0.109	-0.089	24.803	0.017	0.017	0.000	0.000	0.000	0.000
164	A	92	LEU	0	-0.119	0.090	22.150	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	93	VAL	0	0.083	-0.086	24.877	0.011	0.011	0.000	0.000	0.000	0.000
166	A	93	VAL	0	-0.127	0.065	23.951	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	94	GLN	0	0.068	-0.097	25.619	0.002	0.002	0.000	0.000	0.000	0.000
168	A	94	GLN	0	-0.105	0.065	29.797	0.008	0.008	0.000	0.000	0.000	0.000
169	A	95	VAL	0	0.111	-0.064	28.937	0.009	0.009	0.000	0.000	0.000	0.000
170	A	95	VAL	0	-0.111	0.072	28.311	0.000	0.000	0.000	0.000	0.000	0.000
171	A	96	VAL	0	0.103	-0.072	25.486	0.014	0.014	0.000	0.000	0.000	0.000
172	A	96	VAL	0	-0.148	0.043	23.654	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	97	ALA	0	0.089	-0.086	26.973	0.006	0.006	0.000	0.000	0.000	0.000
174	A	97	ALA	0	-0.130	0.063	28.560	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	98	ASP	0	0.040	-0.111	29.234	0.005	0.005	0.000	0.000	0.000	0.000
176	A	98	ASP	-1	-1.016	-0.853	32.054	-0.104	-0.104	0.000	0.000	0.000	0.000
177	A	99	GLU	0	-0.219	-0.205	29.442	0.015	0.015	0.000	0.000	0.000	0.000
178	A	99	GLU	-1	-0.896	-0.937	29.312	-0.111	-0.111	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ARG)