FMO DATABASE

FMODB ID: YY2G2

Calculation Name: 2IZW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IZW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9E962

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	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1764676.322885
FMO2-HF: Nuclear repulsion	1696990.578324
FMO2-HF: Total energy	-67685.744561
FMO2-MP2: Total energy	-67884.5983

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:58:GLN)

Summations of interaction energy for fragment #1(A:58:GLN)

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.
-35.784	-34.859	13.882	-7.056	-7.751	-0.077

Interaction energy analysis for fragmet #1(A:58:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.069 / q_NPA : -0.054

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	60	GLY	0	0.037	0.009	3.000	-2.458	-0.039	0.171	-1.168	-1.422	-0.004
4	A	61	ASP	-1	-0.855	-0.908	1.968	-38.892	-40.553	13.712	-5.859	-6.192	-0.073
5	A	62	ILE	0	-0.040	-0.013	4.609	2.473	2.640	-0.001	-0.029	-0.137	0.000
6	A	63	THR	0	0.003	-0.003	8.227	0.038	0.038	0.000	0.000	0.000	0.000
7	A	64	PRO	0	-0.028	-0.016	10.907	0.290	0.290	0.000	0.000	0.000	0.000
8	A	65	ALA	0	0.045	0.024	13.754	0.187	0.187	0.000	0.000	0.000	0.000
9	A	66	LYS	1	0.920	0.955	16.933	0.590	0.590	0.000	0.000	0.000	0.000
10	A	67	ASN	0	-0.015	-0.004	19.333	0.075	0.075	0.000	0.000	0.000	0.000
11	A	68	SER	0	-0.006	0.006	22.905	0.026	0.026	0.000	0.000	0.000	0.000
12	A	69	GLY	0	0.022	0.016	26.562	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	70	SER	0	0.019	0.001	29.417	0.028	0.028	0.000	0.000	0.000	0.000
14	A	71	LEU	0	-0.040	0.012	28.819	0.000	0.000	0.000	0.000	0.000	0.000
15	A	72	VAL	0	0.068	0.029	32.617	0.002	0.002	0.000	0.000	0.000	0.000
16	A	73	ARG	1	0.894	0.951	36.353	0.240	0.240	0.000	0.000	0.000	0.000
17	A	74	VAL	0	0.033	0.032	39.697	0.002	0.002	0.000	0.000	0.000	0.000
18	A	75	THR	0	0.004	-0.008	42.259	0.006	0.006	0.000	0.000	0.000	0.000
19	A	76	SER	0	-0.008	-0.014	46.002	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	77	SER	0	0.058	0.031	48.955	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	78	ALA	0	0.022	0.007	51.072	0.004	0.004	0.000	0.000	0.000	0.000
22	A	79	THR	0	-0.015	-0.008	54.139	0.007	0.007	0.000	0.000	0.000	0.000
23	A	80	ALA	0	0.032	0.008	54.430	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	81	GLY	0	-0.015	-0.015	53.581	0.003	0.003	0.000	0.000	0.000	0.000
25	A	82	THR	0	-0.057	-0.019	51.717	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	83	GLU	-1	-0.836	-0.923	46.662	-0.184	-0.184	0.000	0.000	0.000	0.000
27	A	84	VAL	0	-0.032	-0.009	44.527	0.001	0.001	0.000	0.000	0.000	0.000
28	A	85	SER	0	-0.051	-0.042	42.383	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	86	GLY	0	0.025	0.014	39.831	0.002	0.002	0.000	0.000	0.000	0.000
30	A	87	THR	0	-0.017	-0.012	34.987	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	88	VAL	0	0.007	0.016	30.707	0.002	0.002	0.000	0.000	0.000	0.000
32	A	89	LEU	0	0.044	0.027	29.074	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	90	PHE	0	0.006	0.006	22.561	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	91	ASN	0	0.062	0.010	23.458	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	92	VAL	0	-0.033	-0.021	18.521	0.033	0.033	0.000	0.000	0.000	0.000
36	A	93	ARG	1	0.815	0.883	20.842	0.827	0.827	0.000	0.000	0.000	0.000
37	A	94	ASN	0	-0.025	-0.011	24.077	0.063	0.063	0.000	0.000	0.000	0.000
38	A	95	ALA	0	0.012	-0.012	27.481	0.007	0.007	0.000	0.000	0.000	0.000
39	A	96	THR	0	-0.023	0.006	28.607	0.022	0.022	0.000	0.000	0.000	0.000
40	A	97	GLU	-1	-0.827	-0.910	30.604	-0.397	-0.397	0.000	0.000	0.000	0.000
41	A	98	LEU	0	-0.050	-0.022	25.174	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	99	PRO	0	0.034	0.026	25.825	-0.058	-0.058	0.000	0.000	0.000	0.000
43	A	100	TRP	0	0.020	0.000	19.226	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	101	LEU	0	0.012	0.007	19.614	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	102	SER	0	0.054	0.031	20.929	-0.097	-0.097	0.000	0.000	0.000	0.000
46	A	103	GLY	0	-0.013	0.018	21.952	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	104	GLN	0	-0.023	-0.010	16.989	-0.124	-0.124	0.000	0.000	0.000	0.000
48	A	105	GLY	0	0.071	0.015	17.026	-0.141	-0.141	0.000	0.000	0.000	0.000
49	A	106	SER	0	-0.041	-0.022	18.081	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	107	ARG	1	0.847	0.931	14.736	1.090	1.090	0.000	0.000	0.000	0.000
51	A	108	TYR	0	0.004	0.019	9.695	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	109	SER	0	0.037	0.020	13.284	0.315	0.315	0.000	0.000	0.000	0.000
53	A	110	LYS	1	0.801	0.889	11.943	2.571	2.571	0.000	0.000	0.000	0.000
54	A	111	TYR	0	-0.061	-0.062	14.001	-0.207	-0.207	0.000	0.000	0.000	0.000
55	A	112	ARG	1	0.882	0.926	9.568	1.925	1.925	0.000	0.000	0.000	0.000
56	A	113	VAL	0	0.008	0.005	16.360	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	114	ARG	1	0.883	0.947	11.505	1.062	1.062	0.000	0.000	0.000	0.000
58	A	115	TYR	0	0.012	-0.013	17.136	0.103	0.103	0.000	0.000	0.000	0.000
59	A	116	ALA	0	0.017	0.010	20.693	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	117	HIS	1	0.824	0.911	23.921	0.444	0.444	0.000	0.000	0.000	0.000
61	A	118	PHE	0	0.067	0.027	26.365	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	119	THR	0	0.005	0.002	30.748	0.013	0.013	0.000	0.000	0.000	0.000
63	A	120	TRP	0	0.005	-0.002	34.211	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	121	GLU	-1	-0.929	-0.962	37.126	-0.224	-0.224	0.000	0.000	0.000	0.000
65	A	122	PRO	0	-0.015	0.004	38.973	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	123	ILE	0	-0.038	-0.019	41.315	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	124	VAL	0	-0.023	0.003	44.756	0.008	0.008	0.000	0.000	0.000	0.000
68	A	125	GLY	0	0.062	0.032	47.574	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	126	SER	0	0.015	-0.013	50.006	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	127	ASN	0	-0.016	-0.002	50.933	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	128	THR	0	-0.035	-0.019	50.408	0.000	0.000	0.000	0.000	0.000	0.000
72	A	129	ASN	0	0.005	-0.003	51.388	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	130	GLY	0	0.075	0.036	49.790	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	131	GLU	-1	-0.940	-0.946	46.036	-0.154	-0.154	0.000	0.000	0.000	0.000
75	A	132	VAL	0	0.019	0.004	40.873	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	133	ALA	0	0.012	-0.003	40.613	0.006	0.006	0.000	0.000	0.000	0.000
77	A	134	MET	0	-0.035	-0.019	34.030	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	135	ALA	0	-0.036	-0.012	34.607	0.010	0.010	0.000	0.000	0.000	0.000
79	A	136	MET	0	-0.062	-0.018	26.723	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	137	LEU	0	0.020	0.020	31.831	0.019	0.019	0.000	0.000	0.000	0.000
81	A	138	TYR	0	-0.001	-0.050	26.945	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	139	ASP	-1	-0.776	-0.870	29.730	-0.402	-0.402	0.000	0.000	0.000	0.000
83	A	140	VAL	0	-0.014	-0.005	29.808	0.018	0.018	0.000	0.000	0.000	0.000
84	A	141	ALA	0	-0.041	-0.016	32.775	0.014	0.014	0.000	0.000	0.000	0.000
85	A	142	ASP	-1	-0.935	-0.950	35.517	-0.279	-0.279	0.000	0.000	0.000	0.000
86	A	143	VAL	0	-0.052	-0.034	36.515	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	144	THR	0	-0.020	-0.019	38.915	0.011	0.011	0.000	0.000	0.000	0.000
88	A	145	SER	0	-0.004	-0.010	42.183	0.000	0.000	0.000	0.000	0.000	0.000
89	A	146	ILE	0	0.019	0.036	38.627	0.008	0.008	0.000	0.000	0.000	0.000
90	A	147	THR	0	0.012	0.011	42.547	0.002	0.002	0.000	0.000	0.000	0.000
91	A	148	ILE	0	0.012	-0.010	43.433	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	149	GLU	-1	-0.906	-0.958	43.653	-0.156	-0.156	0.000	0.000	0.000	0.000
93	A	150	ARG	1	0.900	0.953	42.767	0.184	0.184	0.000	0.000	0.000	0.000
94	A	151	LEU	0	-0.020	0.003	37.861	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	152	MET	0	-0.048	-0.028	39.308	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	153	GLN	0	-0.076	-0.023	40.886	0.006	0.006	0.000	0.000	0.000	0.000
97	A	154	THR	0	0.009	0.012	35.512	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	155	ARG	1	0.859	0.904	28.600	0.363	0.363	0.000	0.000	0.000	0.000
99	A	156	GLY	0	0.017	-0.003	32.630	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	157	GLY	0	0.040	0.024	33.407	0.001	0.001	0.000	0.000	0.000	0.000
101	A	158	THR	0	-0.064	-0.023	35.226	0.008	0.008	0.000	0.000	0.000	0.000
102	A	159	TRP	0	0.049	0.027	37.756	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	160	GLY	0	-0.027	-0.009	41.138	0.003	0.003	0.000	0.000	0.000	0.000
104	A	161	PRO	0	0.042	0.016	43.705	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	162	ILE	0	0.028	0.020	44.985	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	163	TRP	0	0.015	0.037	44.946	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	164	SER	0	-0.037	-0.023	42.628	0.006	0.006	0.000	0.000	0.000	0.000
108	A	165	PRO	0	0.030	0.014	38.719	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	166	THR	0	-0.011	0.002	36.331	0.005	0.005	0.000	0.000	0.000	0.000
110	A	167	ARG	1	0.931	0.958	37.035	0.140	0.140	0.000	0.000	0.000	0.000
111	A	168	LYS	1	0.849	0.938	34.636	0.239	0.239	0.000	0.000	0.000	0.000
112	A	169	ARG	1	0.862	0.903	28.849	0.297	0.297	0.000	0.000	0.000	0.000
113	A	170	LEU	0	0.045	0.054	30.780	0.005	0.005	0.000	0.000	0.000	0.000
114	A	171	SER	0	-0.043	-0.048	26.599	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	172	TYR	0	0.037	0.032	20.511	0.007	0.007	0.000	0.000	0.000	0.000
116	A	173	ASP	-1	-0.784	-0.848	24.517	-0.400	-0.400	0.000	0.000	0.000	0.000
117	A	174	PRO	0	0.034	0.005	19.162	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	175	GLU	-1	-0.879	-0.939	20.625	-0.426	-0.426	0.000	0.000	0.000	0.000
119	A	176	HIS	1	0.768	0.860	21.924	0.408	0.408	0.000	0.000	0.000	0.000
120	A	177	ALA	0	-0.021	0.008	20.316	0.012	0.012	0.000	0.000	0.000	0.000
121	A	178	SER	0	0.038	0.012	22.402	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	179	LEU	0	-0.014	0.005	19.938	0.015	0.015	0.000	0.000	0.000	0.000
123	A	180	PRO	0	-0.018	-0.008	15.064	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	181	TRP	0	-0.050	-0.039	9.801	-0.203	-0.203	0.000	0.000	0.000	0.000
125	A	182	TYR	0	0.044	0.042	16.363	0.039	0.039	0.000	0.000	0.000	0.000
126	A	183	LEU	0	0.009	-0.003	17.847	-0.158	-0.158	0.000	0.000	0.000	0.000
127	A	184	SER	0	-0.017	-0.026	17.500	0.142	0.142	0.000	0.000	0.000	0.000
128	A	185	GLY	0	0.015	0.018	19.471	0.007	0.007	0.000	0.000	0.000	0.000
129	A	186	VAL	0	-0.009	-0.017	22.749	0.014	0.014	0.000	0.000	0.000	0.000
130	A	187	SER	0	-0.029	-0.003	25.642	0.055	0.055	0.000	0.000	0.000	0.000
131	A	188	SER	0	0.023	0.012	28.188	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	189	GLY	0	0.042	0.017	31.649	0.000	0.000	0.000	0.000	0.000	0.000
133	A	190	ALA	0	0.025	0.014	31.508	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	191	ALA	0	0.050	0.022	30.385	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	192	ALA	0	0.028	0.014	27.458	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	193	GLY	0	0.016	0.004	26.634	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	194	ASN	0	0.036	-0.003	26.942	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	195	ILE	0	-0.010	-0.003	22.723	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	196	GLN	0	-0.009	0.005	22.388	-0.110	-0.110	0.000	0.000	0.000	0.000
140	A	197	THR	0	-0.040	0.003	23.345	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	198	PRO	0	-0.027	0.003	21.968	0.035	0.035	0.000	0.000	0.000	0.000
142	A	199	PHE	0	-0.016	-0.018	23.411	0.035	0.035	0.000	0.000	0.000	0.000
143	A	200	GLN	0	-0.027	-0.028	27.595	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	201	ILE	0	-0.050	-0.022	29.018	0.018	0.018	0.000	0.000	0.000	0.000
145	A	202	ALA	0	0.031	0.024	32.407	0.008	0.008	0.000	0.000	0.000	0.000
146	A	203	TRP	0	-0.018	-0.029	35.989	0.013	0.013	0.000	0.000	0.000	0.000
147	A	204	ALA	0	0.048	0.009	38.620	0.003	0.003	0.000	0.000	0.000	0.000
148	A	205	ALA	0	-0.024	-0.008	42.412	0.000	0.000	0.000	0.000	0.000	0.000
149	A	206	GLN	0	0.004	0.001	44.968	0.004	0.004	0.000	0.000	0.000	0.000
150	A	207	SER	0	0.049	-0.010	48.797	0.001	0.001	0.000	0.000	0.000	0.000
151	A	208	SER	0	0.023	0.020	51.174	0.001	0.001	0.000	0.000	0.000	0.000
152	A	209	LEU	0	-0.034	-0.006	51.026	0.005	0.005	0.000	0.000	0.000	0.000
153	A	210	VAL	0	0.024	0.024	53.011	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	211	SER	0	-0.023	-0.011	50.881	0.002	0.002	0.000	0.000	0.000	0.000
155	A	212	THR	0	0.018	0.021	49.927	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	213	THR	0	-0.049	-0.047	43.771	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	214	LEU	0	-0.002	-0.002	45.294	0.007	0.007	0.000	0.000	0.000	0.000
158	A	215	GLY	0	0.055	0.010	42.104	0.006	0.006	0.000	0.000	0.000	0.000
159	A	216	ARG	1	0.866	0.918	36.504	0.256	0.256	0.000	0.000	0.000	0.000
160	A	217	ILE	0	0.034	0.029	33.532	0.008	0.008	0.000	0.000	0.000	0.000
161	A	218	MET	0	-0.026	-0.008	32.377	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	219	ALA	0	0.028	0.002	27.629	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	220	GLU	-1	-0.835	-0.907	26.134	-0.341	-0.341	0.000	0.000	0.000	0.000
164	A	221	TYR	0	-0.064	-0.052	21.290	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	222	LEU	0	-0.022	-0.012	15.192	0.004	0.004	0.000	0.000	0.000	0.000
166	A	223	VAL	0	-0.003	0.003	17.143	0.027	0.027	0.000	0.000	0.000	0.000
167	A	224	GLU	-1	-0.786	-0.851	10.802	-1.718	-1.718	0.000	0.000	0.000	0.000
168	A	225	LEU	0	0.010	0.000	12.909	0.157	0.157	0.000	0.000	0.000	0.000
169	A	226	THR	0	0.008	-0.015	7.713	-0.361	-0.361	0.000	0.000	0.000	0.000
170	A	227	ASP	-1	-0.765	-0.870	8.748	-2.322	-2.322	0.000	0.000	0.000	0.000
171	A	228	PRO	0	0.027	0.012	8.317	0.504	0.504	0.000	0.000	0.000	0.000
172	A	229	VAL	0	-0.032	-0.012	11.207	0.082	0.082	0.000	0.000	0.000	0.000
173	A	230	ASP	-1	-0.792	-0.888	14.592	-0.679	-0.679	0.000	0.000	0.000	0.000
174	A	231	VAL	0	-0.011	-0.017	17.735	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	232	THR	0	-0.055	-0.032	20.349	0.050	0.050	0.000	0.000	0.000	0.000
176	A	233	ILE	0	-0.001	-0.001	19.355	0.038	0.038	0.000	0.000	0.000	0.000
177	A	234	ASN	0	-0.039	-0.003	17.624	0.053	0.053	0.000	0.000	0.000	0.000
178	A	235	GLN	0	-0.041	-0.014	20.251	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:GLN)