FMO DATABASE

FMODB ID: YV6M2

Calculation Name: 2IU5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IU5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CIV9

Base Structure: X-ray

Registration Date: 2023-09-20

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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2078630.690746
FMO2-HF: Nuclear repulsion	2003563.448659
FMO2-HF: Total energy	-75067.242087
FMO2-MP2: Total energy	-75288.558082

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:1:MET)

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

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.
-59.316	-56.009	24.814	-13.656	-14.463	-0.094

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.003

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	3	LYS	1	0.909	0.930	3.875	-5.111	-3.605	-0.016	-0.732	-0.758	0.003
4	A	4	SER	0	-0.028	-0.013	2.702	-6.013	-5.519	3.325	-1.620	-2.199	0.023
5	A	5	ILE	0	-0.002	-0.002	2.478	-1.666	-0.096	1.254	-0.543	-2.280	0.000
6	A	6	ILE	0	0.043	0.038	5.271	-0.918	-0.859	-0.001	-0.003	-0.054	0.000
7	A	7	THR	0	-0.018	-0.019	7.763	-0.265	-0.265	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.041	0.027	7.415	-0.127	-0.127	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.850	0.903	2.864	5.676	6.717	0.042	-0.496	-0.588	0.001
10	A	10	ILE	0	-0.033	-0.006	8.886	0.047	0.047	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.027	-0.021	12.309	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.036	0.016	10.476	0.032	0.032	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.821	0.903	11.904	0.591	0.591	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.014	0.003	13.551	0.062	0.062	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.013	-0.013	15.623	0.061	0.061	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.897	0.933	10.139	1.733	1.733	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.813	-0.885	16.748	-0.467	-0.467	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.065	-0.028	19.035	0.048	0.048	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.018	0.007	19.253	0.061	0.061	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.029	0.004	19.847	0.031	0.031	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.044	-0.029	22.180	0.033	0.033	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.053	-0.015	24.755	0.053	0.053	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.024	0.018	25.566	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.113	0.033	20.126	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.002	0.000	24.147	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.071	-0.039	26.579	0.018	0.018	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.004	0.031	21.201	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.028	-0.040	22.892	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.048	0.007	19.690	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.003	-0.005	21.416	0.018	0.018	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.817	-0.858	23.892	-0.160	-0.160	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.053	0.041	17.002	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.051	-0.002	17.619	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.041	-0.030	20.449	0.037	0.037	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.035	-0.019	19.904	0.026	0.026	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.019	0.000	16.692	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.822	0.926	18.169	0.130	0.130	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.020	0.021	14.981	0.054	0.054	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.963	0.967	19.497	-0.187	-0.187	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.979	0.962	20.753	0.099	0.099	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.049	0.018	20.795	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.033	-0.024	16.025	0.017	0.017	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.069	0.029	16.052	0.039	0.039	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.022	0.013	15.636	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.109	-0.038	14.915	0.039	0.039	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.059	-0.021	10.406	0.136	0.136	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.051	0.026	9.455	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.062	-0.039	14.726	0.075	0.075	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.013	-0.025	17.496	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.040	-0.013	16.906	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.917	-0.935	17.061	-0.409	-0.409	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.794	-0.878	14.001	-0.323	-0.323	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.045	-0.014	11.754	-0.109	-0.109	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.018	-0.012	12.391	-0.187	-0.187	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.011	-0.015	13.358	-0.125	-0.125	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.043	0.012	4.486	-0.129	-0.003	-0.001	-0.006	-0.119	0.000
57	A	57	ILE	0	-0.049	-0.023	8.465	-0.484	-0.484	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.020	-0.017	10.373	-0.239	-0.239	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.935	-0.970	7.683	-1.533	-1.533	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.081	-0.055	4.396	-1.894	-1.771	-0.001	-0.019	-0.103	0.000
61	A	61	ASP	-1	-0.737	-0.820	6.457	-3.198	-3.198	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.013	-0.010	8.426	0.052	0.052	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.056	0.040	5.803	0.169	0.169	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.792	-0.893	1.874	-19.750	-21.756	9.273	-4.142	-3.125	-0.047
65	A	65	LEU	0	-0.070	-0.027	5.540	1.088	1.088	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.048	-0.018	8.999	0.546	0.546	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.057	-0.041	7.817	0.356	0.356	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.885	-0.924	1.854	-26.739	-26.418	10.940	-6.092	-5.169	-0.074
69	A	69	ASN	0	-0.023	-0.023	4.916	0.772	0.845	-0.001	-0.003	-0.068	0.000
70	A	70	SER	0	-0.045	-0.033	7.355	0.254	0.254	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.886	-0.930	10.433	-0.412	-0.412	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.072	-0.050	13.191	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.094	-0.083	16.297	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.067	0.036	14.194	0.053	0.053	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.004	0.008	15.124	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.016	-0.011	16.579	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.024	-0.001	14.382	0.055	0.055	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.732	-0.847	11.301	-1.097	-1.097	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.006	0.012	13.624	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.039	-0.012	16.783	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.009	-0.011	10.737	0.048	0.048	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.043	0.031	13.083	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.040	-0.027	14.384	0.050	0.050	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.825	0.873	15.804	0.524	0.524	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.008	-0.006	12.067	0.096	0.096	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.003	-0.004	14.714	0.050	0.050	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.745	-0.836	17.587	-0.438	-0.438	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.960	-0.967	14.314	-0.796	-0.796	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.106	-0.067	14.522	0.037	0.037	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.007	0.016	18.024	0.011	0.011	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.014	-0.003	21.459	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.006	-0.002	15.708	0.029	0.029	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.048	-0.015	14.061	0.042	0.042	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.056	-0.020	20.797	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.808	0.907	23.190	0.424	0.424	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.010	0.005	18.492	0.033	0.033	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.000	-0.015	21.880	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.068	-0.021	24.452	0.037	0.037	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.068	-0.026	22.456	0.028	0.028	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.782	-0.897	20.386	-0.516	-0.516	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.858	0.923	23.321	0.342	0.342	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.049	-0.034	21.380	0.048	0.048	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.076	0.052	15.956	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.822	-0.886	19.665	-0.467	-0.467	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.046	-0.038	21.417	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.033	0.023	11.650	0.039	0.039	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.001	0.002	16.595	-0.089	-0.089	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.002	-0.019	18.254	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.045	0.026	15.189	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.026	0.003	12.474	-0.239	-0.239	0.000	0.000	0.000	0.000
111	A	111	TRP	0	0.027	-0.005	15.367	-0.065	-0.065	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.922	-0.979	18.491	-0.537	-0.537	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.016	-0.010	12.773	0.141	0.141	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.024	-0.009	14.802	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.036	-0.024	16.419	0.073	0.073	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.804	-0.903	17.389	-0.530	-0.530	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.754	0.868	12.229	1.096	1.096	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.016	-0.018	16.602	0.066	0.066	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.003	-0.003	19.484	0.063	0.063	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.014	0.005	14.851	0.055	0.055	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.758	-0.873	16.382	-0.626	-0.626	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.005	0.009	19.226	0.030	0.030	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.749	-0.857	22.953	-0.247	-0.247	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.778	0.917	15.784	0.533	0.533	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.839	0.930	22.220	0.278	0.278	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.065	-0.043	24.525	0.028	0.028	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.883	-0.928	27.498	-0.154	-0.154	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.075	-0.076	26.745	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.074	-0.041	30.850	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.061	-0.026	25.950	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.014	-0.055	30.817	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.846	-0.948	26.995	-0.250	-0.250	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.058	-0.020	27.678	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.811	-0.875	29.689	-0.214	-0.214	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.859	0.933	24.974	0.256	0.256	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.036	0.023	24.962	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.069	-0.033	26.049	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.013	0.003	26.060	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.013	-0.002	21.757	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.953	0.967	23.860	0.328	0.328	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.056	-0.013	25.048	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.016	-0.028	25.009	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.024	0.028	21.477	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.015	-0.001	23.021	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.012	0.001	25.665	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.018	0.002	21.568	0.012	0.012	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.040	0.037	22.351	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.003	0.001	23.524	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.031	0.013	26.428	0.011	0.011	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.013	-0.022	21.357	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.865	0.928	23.881	0.412	0.412	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.908	-0.946	24.814	-0.293	-0.293	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.050	-0.039	25.295	0.028	0.028	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.020	0.007	20.405	0.020	0.020	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.021	-0.011	24.498	0.026	0.026	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.793	0.888	27.398	0.315	0.315	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.001	0.028	26.796	0.023	0.023	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.130	-0.077	27.135	0.040	0.040	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.036	-0.039	23.703	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.039	-0.015	20.571	0.028	0.028	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.764	-0.843	20.885	-0.434	-0.434	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.874	0.940	22.539	0.343	0.343	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.006	0.003	24.826	0.029	0.029	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.032	-0.027	19.571	0.028	0.028	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.019	0.004	23.628	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.015	-0.011	26.476	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.044	0.021	22.646	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.032	0.020	22.291	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.002	-0.011	24.830	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.022	-0.008	28.313	0.018	0.018	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.016	0.028	22.369	0.012	0.012	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.008	-0.002	25.163	0.018	0.018	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.043	-0.020	27.760	0.020	0.020	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.061	-0.045	28.792	0.018	0.018	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.016	0.007	24.470	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.827	0.906	28.797	0.213	0.213	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.031	-0.018	31.386	0.016	0.016	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.013	0.017	30.707	0.010	0.010	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.788	-0.826	29.691	-0.198	-0.198	0.000	0.000	0.000	0.000

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