FMO DATABASE

FMODB ID: 53L6Z

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	OptHSide
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	-1764114.058279
FMO2-HF: Nuclear repulsion	1696428.875114
FMO2-HF: Total energy	-67685.183165
FMO2-MP2: Total energy	-67884.078867

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.
-43.825	-38.345	10.792	-8.015	-8.257	-0.09

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 : -0.064 / q_NPA : -0.050

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	0.023	0.012	2.658	-5.863	-3.014	0.615	-1.504	-1.960	-0.007
4	A	61	ASP	-1	-0.828	-0.891	1.878	-43.192	-40.722	10.178	-6.495	-6.153	-0.083
5	A	62	ILE	0	-0.045	-0.018	4.779	2.600	2.761	-0.001	-0.016	-0.144	0.000
6	A	63	THR	0	-0.023	0.004	7.832	0.457	0.457	0.000	0.000	0.000	0.000
7	A	64	PRO	0	-0.020	0.008	10.582	0.251	0.251	0.000	0.000	0.000	0.000
8	A	65	ALA	0	0.015	0.002	13.562	0.081	0.081	0.000	0.000	0.000	0.000
9	A	66	LYS	1	0.929	0.955	16.913	0.493	0.493	0.000	0.000	0.000	0.000
10	A	67	ASN	0	-0.007	0.007	19.575	0.073	0.073	0.000	0.000	0.000	0.000
11	A	68	SER	0	-0.004	-0.002	23.103	0.018	0.018	0.000	0.000	0.000	0.000
12	A	69	GLY	0	0.032	0.017	26.607	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	70	SER	0	0.005	-0.003	29.521	0.022	0.022	0.000	0.000	0.000	0.000
14	A	71	LEU	0	-0.029	0.002	28.806	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	72	VAL	0	0.059	0.022	32.536	0.000	0.000	0.000	0.000	0.000	0.000
16	A	73	ARG	1	0.893	0.953	36.196	0.241	0.241	0.000	0.000	0.000	0.000
17	A	74	VAL	0	0.033	0.016	39.590	0.000	0.000	0.000	0.000	0.000	0.000
18	A	75	THR	0	-0.015	-0.017	42.053	0.008	0.008	0.000	0.000	0.000	0.000
19	A	76	SER	0	-0.031	-0.024	45.669	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	77	SER	0	0.061	0.036	48.713	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	78	ALA	0	0.019	0.003	50.660	0.005	0.005	0.000	0.000	0.000	0.000
22	A	79	THR	0	-0.022	-0.004	53.788	0.006	0.006	0.000	0.000	0.000	0.000
23	A	80	ALA	0	0.045	0.013	54.168	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	81	GLY	0	-0.023	-0.020	53.483	0.003	0.003	0.000	0.000	0.000	0.000
25	A	82	THR	0	-0.045	-0.020	51.376	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	83	GLU	-1	-0.852	-0.941	46.527	-0.172	-0.172	0.000	0.000	0.000	0.000
27	A	84	VAL	0	-0.060	-0.013	44.284	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	85	SER	0	-0.016	-0.016	42.225	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	86	GLY	0	0.020	0.003	39.569	0.000	0.000	0.000	0.000	0.000	0.000
30	A	87	THR	0	-0.030	-0.021	35.004	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	88	VAL	0	-0.010	0.006	30.542	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	89	LEU	0	0.039	0.028	29.035	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	90	PHE	0	0.003	0.002	22.099	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	91	ASN	0	0.044	-0.003	23.250	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	92	VAL	0	-0.018	-0.008	18.662	0.029	0.029	0.000	0.000	0.000	0.000
36	A	93	ARG	1	0.812	0.904	21.220	0.874	0.874	0.000	0.000	0.000	0.000
37	A	94	ASN	0	-0.014	-0.006	24.191	0.056	0.056	0.000	0.000	0.000	0.000
38	A	95	ALA	0	0.018	-0.014	27.496	0.013	0.013	0.000	0.000	0.000	0.000
39	A	96	THR	0	-0.024	-0.003	28.728	0.017	0.017	0.000	0.000	0.000	0.000
40	A	97	GLU	-1	-0.830	-0.903	30.860	-0.381	-0.381	0.000	0.000	0.000	0.000
41	A	98	LEU	0	-0.051	-0.016	25.415	0.006	0.006	0.000	0.000	0.000	0.000
42	A	99	PRO	0	0.038	0.026	25.953	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	100	TRP	0	0.012	-0.004	19.295	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	101	LEU	0	0.017	0.006	20.024	-0.061	-0.061	0.000	0.000	0.000	0.000
45	A	102	SER	0	0.078	0.038	21.143	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	103	GLY	0	-0.054	0.007	21.940	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	104	GLN	0	-0.013	-0.008	17.139	-0.126	-0.126	0.000	0.000	0.000	0.000
48	A	105	GLY	0	0.075	0.016	17.372	-0.134	-0.134	0.000	0.000	0.000	0.000
49	A	106	SER	0	-0.058	-0.034	18.425	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	107	ARG	1	0.859	0.934	14.954	1.116	1.116	0.000	0.000	0.000	0.000
51	A	108	TYR	0	-0.023	-0.014	9.975	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	109	SER	0	0.022	0.008	13.341	0.302	0.302	0.000	0.000	0.000	0.000
53	A	110	LYS	1	0.823	0.896	12.532	2.534	2.534	0.000	0.000	0.000	0.000
54	A	111	TYR	0	-0.044	-0.050	14.231	-0.193	-0.193	0.000	0.000	0.000	0.000
55	A	112	ARG	1	0.896	0.947	9.874	1.607	1.607	0.000	0.000	0.000	0.000
56	A	113	VAL	0	-0.014	-0.004	16.109	-0.062	-0.062	0.000	0.000	0.000	0.000
57	A	114	ARG	1	0.886	0.958	11.896	0.777	0.777	0.000	0.000	0.000	0.000
58	A	115	TYR	0	0.018	-0.017	17.348	0.096	0.096	0.000	0.000	0.000	0.000
59	A	116	ALA	0	0.015	0.006	20.952	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	117	HIS	1	0.815	0.899	24.101	0.376	0.376	0.000	0.000	0.000	0.000
61	A	118	PHE	0	0.060	0.021	26.311	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	119	THR	0	-0.007	-0.014	30.694	0.014	0.014	0.000	0.000	0.000	0.000
63	A	120	TRP	0	0.004	-0.004	34.061	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	121	GLU	-1	-0.925	-0.963	36.871	-0.198	-0.198	0.000	0.000	0.000	0.000
65	A	122	PRO	0	-0.026	0.005	38.740	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	123	ILE	0	-0.024	-0.008	41.401	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	124	VAL	0	-0.029	-0.004	44.695	0.008	0.008	0.000	0.000	0.000	0.000
68	A	125	GLY	0	0.055	0.035	47.648	0.001	0.001	0.000	0.000	0.000	0.000
69	A	126	SER	0	0.017	-0.022	49.783	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	127	ASN	0	-0.029	-0.012	50.654	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	128	THR	0	-0.032	-0.013	50.188	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	129	ASN	0	0.020	0.008	51.627	0.001	0.001	0.000	0.000	0.000	0.000
73	A	130	GLY	0	0.049	0.022	49.819	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	131	GLU	-1	-0.998	-0.996	46.168	-0.141	-0.141	0.000	0.000	0.000	0.000
75	A	132	VAL	0	0.022	0.006	40.993	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	133	ALA	0	0.030	0.005	40.413	0.006	0.006	0.000	0.000	0.000	0.000
77	A	134	MET	0	-0.057	-0.025	33.735	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	135	ALA	0	0.009	0.019	34.734	0.013	0.013	0.000	0.000	0.000	0.000
79	A	136	MET	0	-0.066	-0.020	26.605	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	137	LEU	0	0.005	0.014	31.660	0.017	0.017	0.000	0.000	0.000	0.000
81	A	138	TYR	0	-0.031	-0.068	26.889	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	139	ASP	-1	-0.756	-0.870	29.945	-0.377	-0.377	0.000	0.000	0.000	0.000
83	A	140	VAL	0	-0.043	-0.011	29.607	0.015	0.015	0.000	0.000	0.000	0.000
84	A	141	ALA	0	-0.053	-0.019	32.378	0.014	0.014	0.000	0.000	0.000	0.000
85	A	142	ASP	-1	-0.912	-0.940	35.537	-0.264	-0.264	0.000	0.000	0.000	0.000
86	A	143	VAL	0	-0.035	-0.030	36.335	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	144	THR	0	-0.019	-0.012	38.788	0.008	0.008	0.000	0.000	0.000	0.000
88	A	145	SER	0	-0.023	-0.023	42.034	0.001	0.001	0.000	0.000	0.000	0.000
89	A	146	ILE	0	0.032	0.037	38.755	0.006	0.006	0.000	0.000	0.000	0.000
90	A	147	THR	0	0.019	-0.004	42.648	0.003	0.003	0.000	0.000	0.000	0.000
91	A	148	ILE	0	0.034	0.010	43.547	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	149	GLU	-1	-0.913	-0.962	43.568	-0.141	-0.141	0.000	0.000	0.000	0.000
93	A	150	ARG	1	0.898	0.947	42.828	0.176	0.176	0.000	0.000	0.000	0.000
94	A	151	LEU	0	-0.031	0.001	37.957	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	152	MET	0	-0.044	-0.027	39.242	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	153	GLN	0	-0.087	-0.019	41.036	0.005	0.005	0.000	0.000	0.000	0.000
97	A	154	THR	0	0.013	0.012	35.516	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	155	ARG	1	0.866	0.909	28.484	0.319	0.319	0.000	0.000	0.000	0.000
99	A	156	GLY	0	0.000	-0.011	32.833	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	157	GLY	0	0.075	0.038	33.720	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	158	THR	0	-0.092	-0.022	35.284	0.012	0.012	0.000	0.000	0.000	0.000
102	A	159	TRP	0	0.061	0.020	37.862	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	160	GLY	0	-0.008	0.002	41.203	0.003	0.003	0.000	0.000	0.000	0.000
104	A	161	PRO	0	0.034	0.011	43.933	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	162	ILE	0	0.030	0.029	44.764	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	163	TRP	0	0.010	0.032	44.614	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	164	SER	0	-0.018	-0.006	42.928	0.005	0.005	0.000	0.000	0.000	0.000
108	A	165	PRO	0	0.021	0.009	39.117	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	166	THR	0	-0.018	0.002	36.376	0.003	0.003	0.000	0.000	0.000	0.000
110	A	167	ARG	1	0.954	0.983	37.408	0.123	0.123	0.000	0.000	0.000	0.000
111	A	168	LYS	1	0.834	0.921	34.698	0.204	0.204	0.000	0.000	0.000	0.000
112	A	169	ARG	1	0.907	0.919	28.573	0.251	0.251	0.000	0.000	0.000	0.000
113	A	170	LEU	0	0.004	0.029	30.504	0.007	0.007	0.000	0.000	0.000	0.000
114	A	171	SER	0	-0.005	-0.016	26.472	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	172	TYR	0	0.054	0.021	20.289	0.001	0.001	0.000	0.000	0.000	0.000
116	A	173	ASP	-1	-0.780	-0.832	24.368	-0.354	-0.354	0.000	0.000	0.000	0.000
117	A	174	PRO	0	0.011	0.001	19.131	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	175	GLU	-1	-0.903	-0.962	20.554	-0.354	-0.354	0.000	0.000	0.000	0.000
119	A	176	HIS	1	0.786	0.875	21.973	0.336	0.336	0.000	0.000	0.000	0.000
120	A	177	ALA	0	-0.007	0.022	19.941	0.004	0.004	0.000	0.000	0.000	0.000
121	A	178	SER	0	0.010	0.001	22.035	0.011	0.011	0.000	0.000	0.000	0.000
122	A	179	LEU	0	-0.013	-0.013	19.760	0.008	0.008	0.000	0.000	0.000	0.000
123	A	180	PRO	0	-0.032	-0.008	14.825	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	181	TRP	0	-0.037	-0.029	9.460	-0.146	-0.146	0.000	0.000	0.000	0.000
125	A	182	TYR	0	0.059	0.042	16.036	0.061	0.061	0.000	0.000	0.000	0.000
126	A	183	LEU	0	0.008	-0.008	17.905	-0.165	-0.165	0.000	0.000	0.000	0.000
127	A	184	SER	0	-0.014	-0.016	17.861	0.157	0.157	0.000	0.000	0.000	0.000
128	A	185	GLY	0	0.012	0.000	19.721	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	186	VAL	0	-0.002	-0.017	22.869	0.019	0.019	0.000	0.000	0.000	0.000
130	A	187	SER	0	-0.028	0.006	26.355	0.049	0.049	0.000	0.000	0.000	0.000
131	A	188	SER	0	0.033	0.021	28.388	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	189	GLY	0	0.034	0.007	31.633	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	190	ALA	0	0.040	0.018	31.937	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	191	ALA	0	0.044	0.017	30.194	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	192	ALA	0	0.009	-0.003	27.674	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	193	GLY	0	0.037	0.024	26.912	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	194	ASN	0	0.019	-0.014	27.147	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	195	ILE	0	-0.031	-0.009	22.896	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	196	GLN	0	-0.023	-0.005	22.499	-0.106	-0.106	0.000	0.000	0.000	0.000
140	A	197	THR	0	-0.040	0.004	23.263	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	198	PRO	0	-0.026	-0.003	21.535	0.038	0.038	0.000	0.000	0.000	0.000
142	A	199	PHE	0	-0.011	-0.008	23.177	0.037	0.037	0.000	0.000	0.000	0.000
143	A	200	GLN	0	-0.012	-0.031	27.234	-0.045	-0.045	0.000	0.000	0.000	0.000
144	A	201	ILE	0	-0.062	-0.021	29.096	0.019	0.019	0.000	0.000	0.000	0.000
145	A	202	ALA	0	0.041	0.039	32.455	0.003	0.003	0.000	0.000	0.000	0.000
146	A	203	TRP	0	-0.002	-0.024	36.071	0.011	0.011	0.000	0.000	0.000	0.000
147	A	204	ALA	0	0.044	0.010	38.647	0.000	0.000	0.000	0.000	0.000	0.000
148	A	205	ALA	0	-0.029	-0.012	42.424	0.002	0.002	0.000	0.000	0.000	0.000
149	A	206	GLN	0	0.053	0.042	44.885	0.002	0.002	0.000	0.000	0.000	0.000
150	A	207	SER	0	0.049	-0.007	48.608	0.003	0.003	0.000	0.000	0.000	0.000
151	A	208	SER	0	0.034	0.027	50.858	0.001	0.001	0.000	0.000	0.000	0.000
152	A	209	LEU	0	-0.052	-0.019	51.148	0.004	0.004	0.000	0.000	0.000	0.000
153	A	210	VAL	0	0.044	0.025	53.102	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	211	SER	0	-0.026	-0.002	50.691	0.000	0.000	0.000	0.000	0.000	0.000
155	A	212	THR	0	0.026	0.027	50.059	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	213	THR	0	-0.030	-0.044	43.661	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	214	LEU	0	-0.001	0.003	44.785	0.004	0.004	0.000	0.000	0.000	0.000
158	A	215	GLY	0	0.068	0.011	41.839	0.007	0.007	0.000	0.000	0.000	0.000
159	A	216	ARG	1	0.870	0.933	36.593	0.246	0.246	0.000	0.000	0.000	0.000
160	A	217	ILE	0	0.040	0.036	33.299	0.008	0.008	0.000	0.000	0.000	0.000
161	A	218	MET	0	-0.026	-0.008	32.072	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	219	ALA	0	0.043	0.017	27.433	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	220	GLU	-1	-0.862	-0.910	25.920	-0.310	-0.310	0.000	0.000	0.000	0.000
164	A	221	TYR	0	-0.016	-0.021	21.058	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	222	LEU	0	-0.030	-0.012	15.034	0.007	0.007	0.000	0.000	0.000	0.000
166	A	223	VAL	0	-0.006	-0.011	16.690	0.032	0.032	0.000	0.000	0.000	0.000
167	A	224	GLU	-1	-0.774	-0.860	11.026	-1.382	-1.382	0.000	0.000	0.000	0.000
168	A	225	LEU	0	0.015	-0.006	12.760	0.135	0.135	0.000	0.000	0.000	0.000
169	A	226	THR	0	0.000	-0.020	7.984	-0.371	-0.371	0.000	0.000	0.000	0.000
170	A	227	ASP	-1	-0.791	-0.874	8.684	-2.752	-2.752	0.000	0.000	0.000	0.000
171	A	228	PRO	0	0.038	0.022	8.412	0.591	0.591	0.000	0.000	0.000	0.000
172	A	229	VAL	0	-0.029	-0.019	11.486	0.058	0.058	0.000	0.000	0.000	0.000
173	A	230	ASP	-1	-0.822	-0.909	14.821	-0.775	-0.775	0.000	0.000	0.000	0.000
174	A	231	VAL	0	-0.021	-0.028	17.647	0.025	0.025	0.000	0.000	0.000	0.000
175	A	232	THR	0	-0.007	-0.006	20.196	0.049	0.049	0.000	0.000	0.000	0.000
176	A	233	ILE	0	-0.039	-0.004	19.100	0.040	0.040	0.000	0.000	0.000	0.000
177	A	234	ASN	0	-0.027	-0.009	18.164	0.076	0.076	0.000	0.000	0.000	0.000
178	A	235	GLN	0	-0.019	0.012	20.556	0.046	0.046	0.000	0.000	0.000	0.000

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