FMO DATABASE

FMODB ID: N26NQ

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	OptH
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	-588036.594488
FMO2-HF: Nuclear repulsion	553715.585781
FMO2-HF: Total energy	-34321.008707
FMO2-MP2: Total energy	-34422.471592

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.
-1.291	1.911	-0.016	-1.783	-1.405	0.007

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 : 0.138 / q_NPA : 0.059

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	0.898	1.087	4.039	0.366	0.830	0.001	-0.196	-0.269	0.000
5	A	9	ALA	0	0.026	-0.083	3.677	-1.710	1.031	-0.014	-1.568	-1.160	0.007
6	A	9	ALA	0	-0.008	0.119	4.670	0.111	0.152	-0.001	-0.003	-0.037	0.000
7	A	10	ALA	0	0.040	-0.117	4.614	-1.561	-1.605	-0.002	-0.016	0.061	0.000
8	A	10	ALA	0	-0.038	0.124	8.330	0.089	0.089	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.171	-0.128	7.312	0.475	0.475	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.064	0.146	7.964	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.006	-0.123	8.246	0.305	0.305	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.042	0.107	7.574	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	ASP	0	0.150	-0.080	9.852	0.205	0.205	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.998	-0.847	10.076	-1.111	-1.111	0.000	0.000	0.000	0.000
15	A	14	GLN	0	0.087	-0.103	11.804	0.165	0.165	0.000	0.000	0.000	0.000
16	A	14	GLN	0	-0.007	0.144	12.983	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	15	VAL	0	0.055	-0.107	12.845	0.115	0.115	0.000	0.000	0.000	0.000
18	A	15	VAL	0	-0.037	0.112	12.434	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	16	ALA	0	0.133	-0.075	13.944	0.101	0.101	0.000	0.000	0.000	0.000
20	A	16	ALA	0	-0.058	0.112	14.279	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	17	ARG	0	-0.003	-0.125	15.825	0.082	0.082	0.000	0.000	0.000	0.000
22	A	17	ARG	1	0.792	1.031	13.653	0.695	0.695	0.000	0.000	0.000	0.000
23	A	18	VAL	0	0.031	-0.108	17.381	0.060	0.060	0.000	0.000	0.000	0.000
24	A	18	VAL	0	-0.046	0.117	17.325	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	19	GLY	0	0.057	-0.087	18.418	0.047	0.047	0.000	0.000	0.000	0.000
26	A	20	LYS	0	0.133	0.024	19.853	0.043	0.043	0.000	0.000	0.000	0.000
27	A	20	LYS	1	0.835	1.048	20.446	0.278	0.278	0.000	0.000	0.000	0.000
28	A	21	ALA	0	0.034	-0.138	21.768	0.038	0.038	0.000	0.000	0.000	0.000
29	A	21	ALA	0	-0.063	0.125	22.786	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	22	LEU	0	0.027	-0.118	23.164	0.028	0.028	0.000	0.000	0.000	0.000
31	A	22	LEU	0	-0.013	0.140	21.895	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	23	ALA	0	0.106	-0.069	24.521	0.022	0.022	0.000	0.000	0.000	0.000
33	A	23	ALA	0	-0.088	0.101	23.944	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	24	ASN	0	0.067	-0.093	25.863	0.011	0.011	0.000	0.000	0.000	0.000
35	A	24	ASN	0	-0.127	0.044	29.005	0.005	0.005	0.000	0.000	0.000	0.000
36	A	25	GLY	0	0.095	-0.064	29.487	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	26	ARG	0	0.133	0.027	32.148	0.001	0.001	0.000	0.000	0.000	0.000
38	A	26	ARG	1	0.790	1.034	34.764	0.110	0.110	0.000	0.000	0.000	0.000
39	A	27	ARG	0	0.068	-0.093	30.587	0.007	0.007	0.000	0.000	0.000	0.000
40	A	27	ARG	1	0.695	0.984	26.184	0.212	0.212	0.000	0.000	0.000	0.000
41	A	28	LEU	0	0.006	-0.158	30.404	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	28	LEU	0	-0.039	0.153	27.554	0.000	0.000	0.000	0.000	0.000	0.000
43	A	29	GLN	0	0.149	-0.069	31.200	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	29	GLN	0	-0.044	0.102	35.525	0.003	0.003	0.000	0.000	0.000	0.000
45	A	30	ILE	0	0.053	-0.072	33.226	0.007	0.007	0.000	0.000	0.000	0.000
46	A	30	ILE	0	-0.074	0.062	32.271	0.000	0.000	0.000	0.000	0.000	0.000
47	A	31	LEU	0	0.014	-0.111	30.269	0.005	0.005	0.000	0.000	0.000	0.000
48	A	31	LEU	0	-0.084	0.090	27.151	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	32	ASP	0	0.168	-0.091	31.567	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	32	ASP	-1	-0.992	-0.840	34.424	-0.134	-0.134	0.000	0.000	0.000	0.000
51	A	33	LEU	0	0.111	-0.081	34.387	0.005	0.005	0.000	0.000	0.000	0.000
52	A	33	LEU	0	-0.176	0.061	36.301	0.001	0.001	0.000	0.000	0.000	0.000
53	A	34	LEU	0	0.004	-0.104	33.535	0.008	0.008	0.000	0.000	0.000	0.000
54	A	34	LEU	0	-0.128	0.054	31.785	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	35	ALA	0	0.101	-0.065	33.024	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	35	ALA	0	-0.112	0.083	32.140	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	36	GLN	0	0.159	-0.052	33.993	0.005	0.005	0.000	0.000	0.000	0.000
58	A	36	GLN	0	-0.129	0.061	31.106	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	37	GLY	0	0.000	-0.126	35.232	0.009	0.009	0.000	0.000	0.000	0.000
60	A	38	GLU	0	0.147	0.016	35.407	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	38	GLU	-1	-0.971	-0.803	35.040	-0.139	-0.139	0.000	0.000	0.000	0.000
62	A	39	ARG	0	0.057	-0.103	36.286	0.008	0.008	0.000	0.000	0.000	0.000
63	A	39	ARG	1	0.883	1.075	37.918	0.107	0.107	0.000	0.000	0.000	0.000
64	A	40	ALA	0	0.155	-0.077	37.111	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	40	ALA	0	-0.090	0.087	40.825	0.002	0.002	0.000	0.000	0.000	0.000
66	A	41	VAL	0	0.062	-0.108	37.476	0.001	0.001	0.000	0.000	0.000	0.000
67	A	41	VAL	0	-0.090	0.092	35.881	0.000	0.000	0.000	0.000	0.000	0.000
68	A	42	GLU	0	0.063	-0.100	38.304	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	42	GLU	-1	-0.912	-0.802	42.793	-0.089	-0.089	0.000	0.000	0.000	0.000
70	A	43	ALA	0	0.152	-0.060	41.687	0.004	0.004	0.000	0.000	0.000	0.000
71	A	43	ALA	0	-0.090	0.086	41.314	0.000	0.000	0.000	0.000	0.000	0.000
72	A	44	ILE	0	0.084	-0.080	37.628	0.006	0.006	0.000	0.000	0.000	0.000
73	A	44	ILE	0	-0.072	0.089	35.144	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	45	ALA	0	0.090	-0.090	39.072	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	45	ALA	0	-0.078	0.096	39.891	0.000	0.000	0.000	0.000	0.000	0.000
76	A	46	THR	0	0.005	-0.106	40.339	0.001	0.001	0.000	0.000	0.000	0.000
77	A	46	THR	0	-0.063	0.073	44.275	0.002	0.002	0.000	0.000	0.000	0.000
78	A	47	ALA	0	0.063	-0.083	41.742	0.005	0.005	0.000	0.000	0.000	0.000
79	A	47	ALA	0	-0.051	0.096	40.780	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	48	THR	0	-0.010	-0.114	38.897	0.004	0.004	0.000	0.000	0.000	0.000
81	A	48	THR	0	-0.071	0.062	37.107	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	49	GLY	0	0.055	-0.051	40.365	0.000	0.000	0.000	0.000	0.000	0.000
83	A	50	MET	0	-0.007	-0.031	39.004	0.004	0.004	0.000	0.000	0.000	0.000
84	A	50	MET	0	-0.091	0.113	34.824	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	51	ASN	0	0.128	-0.048	40.449	0.003	0.003	0.000	0.000	0.000	0.000
86	A	51	ASN	0	-0.047	0.079	39.881	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	52	LEU	0	0.108	-0.117	39.569	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	52	LEU	0	-0.048	0.130	40.823	0.000	0.000	0.000	0.000	0.000	0.000
89	A	53	THR	0	0.043	-0.067	37.892	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	53	THR	0	-0.019	0.074	37.107	0.001	0.001	0.000	0.000	0.000	0.000
91	A	54	THR	0	0.063	-0.067	35.957	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	54	THR	0	-0.042	0.060	35.869	0.004	0.004	0.000	0.000	0.000	0.000
93	A	55	ALA	0	0.124	-0.064	34.718	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	55	ALA	0	-0.037	0.110	36.952	0.001	0.001	0.000	0.000	0.000	0.000
95	A	56	SER	0	0.065	-0.050	34.011	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	56	SER	0	-0.059	0.058	34.671	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	57	ALA	0	0.046	-0.109	31.732	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	57	ALA	0	-0.054	0.100	32.013	0.001	0.001	0.000	0.000	0.000	0.000
99	A	58	ASN	0	0.003	-0.103	30.115	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	58	ASN	0	-0.030	0.078	31.545	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	59	LEU	0	0.145	-0.079	29.444	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	59	LEU	0	-0.074	0.110	31.618	0.001	0.001	0.000	0.000	0.000	0.000
103	A	60	GLN	0	0.061	-0.128	28.311	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	60	GLN	0	-0.113	0.107	28.240	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	61	ALA	0	0.143	-0.087	25.707	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	61	ALA	0	-0.109	0.095	26.317	0.003	0.003	0.000	0.000	0.000	0.000
107	A	62	LEU	0	0.085	-0.113	24.557	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	62	LEU	0	-0.096	0.106	26.562	0.001	0.001	0.000	0.000	0.000	0.000
109	A	63	LYS	0	0.133	-0.084	24.477	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	63	LYS	1	0.849	1.068	25.492	0.256	0.256	0.000	0.000	0.000	0.000
111	A	64	SER	0	-0.068	-0.124	22.241	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	64	SER	0	-0.049	0.068	21.777	0.002	0.002	0.000	0.000	0.000	0.000
113	A	65	GLY	0	-0.032	-0.098	19.993	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	66	GLY	0	-0.039	-0.027	20.405	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	67	LEU	0	0.097	-0.001	21.619	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	67	LEU	0	-0.092	0.106	21.942	0.003	0.003	0.000	0.000	0.000	0.000
117	A	68	VAL	0	0.057	-0.080	24.282	0.015	0.015	0.000	0.000	0.000	0.000
118	A	68	VAL	0	-0.064	0.090	27.303	0.003	0.003	0.000	0.000	0.000	0.000
119	A	69	GLU	0	0.075	-0.140	26.290	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	69	GLU	-1	-0.977	-0.822	24.814	-0.270	-0.270	0.000	0.000	0.000	0.000
121	A	70	ALA	0	0.102	-0.122	28.404	0.012	0.012	0.000	0.000	0.000	0.000
122	A	70	ALA	0	-0.107	0.094	30.812	0.000	0.000	0.000	0.000	0.000	0.000
123	A	71	ARG	0	-0.036	-0.122	31.407	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	71	ARG	1	0.752	0.986	33.632	0.129	0.129	0.000	0.000	0.000	0.000
125	A	72	ARG	0	0.145	-0.114	34.183	0.003	0.003	0.000	0.000	0.000	0.000
126	A	72	ARG	1	0.843	1.085	34.341	0.138	0.138	0.000	0.000	0.000	0.000
127	A	73	GLU	0	0.075	-0.126	37.081	0.000	0.000	0.000	0.000	0.000	0.000
128	A	73	GLU	-1	-0.938	-0.785	39.878	-0.105	-0.105	0.000	0.000	0.000	0.000
129	A	74	GLY	0	0.030	-0.084	40.600	0.004	0.004	0.000	0.000	0.000	0.000
130	A	75	THR	0	0.045	-0.001	41.936	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	75	THR	0	-0.048	0.070	43.722	0.002	0.002	0.000	0.000	0.000	0.000
132	A	76	ARG	0	0.030	-0.104	41.187	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	76	ARG	1	0.831	1.034	41.435	0.093	0.093	0.000	0.000	0.000	0.000
134	A	77	GLN	0	0.066	-0.106	36.688	0.000	0.000	0.000	0.000	0.000	0.000
135	A	77	GLN	0	-0.091	0.098	33.094	0.003	0.003	0.000	0.000	0.000	0.000
136	A	78	TYR	0	0.038	-0.114	36.397	0.003	0.003	0.000	0.000	0.000	0.000
137	A	78	TYR	0	-0.034	0.121	36.791	0.002	0.002	0.000	0.000	0.000	0.000
138	A	79	TYR	0	0.122	-0.094	32.696	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	79	TYR	0	-0.076	0.092	29.814	0.003	0.003	0.000	0.000	0.000	0.000
140	A	80	ARG	0	0.045	-0.122	31.453	0.011	0.011	0.000	0.000	0.000	0.000
141	A	80	ARG	1	0.902	1.119	30.250	0.190	0.190	0.000	0.000	0.000	0.000
142	A	81	ILE	0	0.190	-0.076	28.648	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	81	ILE	0	-0.120	0.138	27.599	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	82	ALA	0	0.035	-0.155	25.161	0.019	0.019	0.000	0.000	0.000	0.000
145	A	82	ALA	0	-0.044	0.146	24.474	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	83	GLY	0	-0.019	-0.112	25.301	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	84	GLU	0	0.146	-0.001	26.195	0.000	0.000	0.000	0.000	0.000	0.000
148	A	84	GLU	-1	-0.977	-0.831	26.112	-0.178	-0.178	0.000	0.000	0.000	0.000
149	A	85	ASP	0	0.069	-0.106	21.892	0.020	0.020	0.000	0.000	0.000	0.000
150	A	85	ASP	-1	-0.935	-0.800	20.668	-0.329	-0.329	0.000	0.000	0.000	0.000
151	A	86	VAL	0	0.038	-0.092	23.120	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	86	VAL	0	-0.087	0.081	22.493	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	87	ALA	0	0.091	-0.095	24.212	0.001	0.001	0.000	0.000	0.000	0.000
154	A	87	ALA	0	-0.036	0.111	28.357	0.003	0.003	0.000	0.000	0.000	0.000
155	A	88	ARG	0	0.088	-0.092	25.371	0.016	0.016	0.000	0.000	0.000	0.000
156	A	88	ARG	1	0.794	1.002	21.562	0.252	0.252	0.000	0.000	0.000	0.000
157	A	89	LEU	0	0.074	-0.100	22.637	0.017	0.017	0.000	0.000	0.000	0.000
158	A	89	LEU	0	-0.134	0.080	20.298	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	90	PHE	0	0.094	-0.098	23.666	0.001	0.001	0.000	0.000	0.000	0.000
160	A	90	PHE	0	-0.063	0.099	26.807	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	91	ALA	0	0.112	-0.082	26.651	0.009	0.009	0.000	0.000	0.000	0.000
162	A	91	ALA	0	-0.065	0.108	28.358	0.002	0.002	0.000	0.000	0.000	0.000
163	A	92	LEU	0	0.099	-0.101	24.887	0.017	0.017	0.000	0.000	0.000	0.000
164	A	92	LEU	0	-0.113	0.093	22.295	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	93	VAL	0	0.065	-0.094	24.841	0.011	0.011	0.000	0.000	0.000	0.000
166	A	93	VAL	0	-0.114	0.074	23.643	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	94	GLN	0	0.072	-0.107	25.513	0.004	0.004	0.000	0.000	0.000	0.000
168	A	94	GLN	0	-0.084	0.088	29.442	0.011	0.011	0.000	0.000	0.000	0.000
169	A	95	VAL	0	0.093	-0.043	28.534	0.011	0.011	0.000	0.000	0.000	0.000
170	A	95	VAL	0	-0.104	0.059	27.858	0.000	0.000	0.000	0.000	0.000	0.000
171	A	96	VAL	0	0.074	-0.065	25.153	0.014	0.014	0.000	0.000	0.000	0.000
172	A	96	VAL	0	-0.133	0.035	23.318	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	97	ALA	0	0.083	-0.088	26.638	0.007	0.007	0.000	0.000	0.000	0.000
174	A	97	ALA	0	-0.131	0.054	28.161	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	98	ASP	0	0.063	-0.103	28.740	0.005	0.005	0.000	0.000	0.000	0.000
176	A	98	ASP	-1	-1.035	-0.867	31.911	-0.095	-0.095	0.000	0.000	0.000	0.000
177	A	99	GLU	0	-0.224	-0.195	29.098	0.012	0.012	0.000	0.000	0.000	0.000
178	A	99	GLU	-1	-0.875	-0.923	28.811	-0.097	-0.097	0.000	0.000	0.000	0.000

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