FMO DATABASE

FMODB ID: 4JR8N

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	OptH
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2072360.413509
FMO2-HF: Nuclear repulsion	1997294.357339
FMO2-HF: Total energy	-75066.05617
FMO2-MP2: Total energy	-75287.460303

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.
-59.065	-51.935	18.819	-13.025	-12.925	-0.121

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 : -0.036 / q_NPA : -0.021

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	0.931	0.947	3.783	-5.193	-2.929	-0.032	-1.150	-1.083	0.005
4	A	4	SER	0	-0.054	-0.025	3.757	-1.293	-0.456	0.075	-0.299	-0.613	0.001
5	A	5	ILE	0	0.019	0.010	2.451	-1.307	0.023	1.072	-0.442	-1.960	0.000
6	A	6	ILE	0	0.052	0.041	5.588	-0.858	-0.858	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.016	-0.021	8.001	-0.273	-0.273	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.069	0.033	7.422	-0.073	-0.073	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.891	0.955	3.104	5.112	5.771	0.008	-0.267	-0.400	0.001
10	A	10	ILE	0	-0.030	-0.005	8.852	0.038	0.038	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.026	-0.018	12.392	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.043	0.020	10.472	0.038	0.038	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.848	0.922	11.741	0.684	0.684	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.024	0.012	13.240	0.072	0.072	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.001	-0.013	15.497	0.062	0.062	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.865	0.918	9.990	1.729	1.729	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.838	-0.908	16.415	-0.493	-0.493	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.062	-0.026	18.717	0.049	0.049	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.014	0.011	19.043	0.065	0.065	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.003	0.018	20.672	0.053	0.053	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.038	-0.028	22.331	0.023	0.023	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.021	0.003	24.527	0.055	0.055	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.012	0.017	25.126	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.118	0.036	20.079	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.001	0.005	23.950	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.087	-0.052	26.204	0.016	0.016	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.024	0.049	21.266	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.028	-0.004	23.340	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.067	0.014	19.928	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.055	-0.037	21.666	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.774	-0.871	23.777	-0.198	-0.198	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.015	0.002	17.164	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.043	-0.010	17.192	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.050	-0.028	20.509	0.018	0.018	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.019	-0.006	19.428	0.021	0.021	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.017	0.007	16.894	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.870	0.954	18.458	0.126	0.126	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.007	0.013	15.328	0.052	0.052	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.949	0.965	19.758	-0.128	-0.128	0.000	0.000	0.000	0.000
40	A	40	ARG	1	1.029	0.993	20.735	0.102	0.102	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.022	0.005	20.783	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.011	-0.006	16.278	0.018	0.018	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.046	0.023	16.272	0.026	0.026	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.017	-0.015	15.996	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.077	-0.023	15.403	0.027	0.027	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.097	-0.050	11.033	0.058	0.058	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.058	0.035	9.769	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.029	-0.014	15.004	0.040	0.040	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.017	-0.028	17.631	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.048	-0.006	17.212	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.919	-0.935	17.183	-0.413	-0.413	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.839	-0.929	14.403	-0.318	-0.318	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.056	-0.018	11.821	-0.097	-0.097	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.001	-0.010	12.431	-0.194	-0.194	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.016	0.011	12.867	-0.142	-0.142	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.042	0.015	4.671	-0.329	-0.219	-0.001	-0.006	-0.103	0.000
57	A	57	ILE	0	-0.034	-0.023	8.414	-0.493	-0.493	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.025	-0.008	9.932	-0.311	-0.311	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.929	-0.974	7.492	-1.514	-1.514	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.067	-0.030	3.972	-2.317	-2.148	0.001	-0.043	-0.127	0.000
61	A	61	ASP	-1	-0.736	-0.833	6.087	-3.663	-3.663	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.015	-0.019	8.185	0.094	0.094	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.039	0.028	5.310	0.268	0.268	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.836	-0.934	2.136	-19.134	-17.019	3.421	-2.889	-2.646	-0.040
65	A	65	LEU	0	-0.064	-0.028	5.459	1.179	1.179	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.040	-0.017	8.839	0.504	0.504	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.050	-0.044	7.643	0.346	0.346	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.900	-0.911	1.769	-30.593	-31.018	14.276	-7.926	-5.926	-0.088
69	A	69	ASN	0	0.007	-0.004	5.050	0.941	1.012	-0.001	-0.003	-0.067	0.000
70	A	70	SER	0	-0.032	-0.027	7.398	0.086	0.086	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.967	-0.966	10.383	-0.302	-0.302	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.050	-0.028	13.149	-0.043	-0.043	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.076	-0.091	16.312	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.062	0.041	14.138	0.043	0.043	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.019	0.019	14.998	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.030	-0.011	16.402	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.015	0.014	14.935	0.016	0.016	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.742	-0.875	11.152	-1.001	-1.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.008	0.006	13.704	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.037	-0.013	16.748	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.002	-0.013	11.712	0.029	0.029	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.039	0.032	12.942	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.034	-0.030	14.415	0.038	0.038	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.871	0.918	15.877	0.505	0.505	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.024	0.001	11.438	0.094	0.094	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.011	-0.013	14.642	0.041	0.041	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.743	-0.872	17.382	-0.452	-0.452	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-1.003	-0.980	15.598	-0.676	-0.676	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.106	-0.060	14.153	0.060	0.060	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.088	0.050	17.854	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.029	-0.015	21.092	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.003	-0.004	15.554	0.041	0.041	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.063	-0.010	13.591	0.035	0.035	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.074	-0.036	20.326	0.037	0.037	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.787	0.870	22.818	0.432	0.432	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.013	0.017	18.415	0.039	0.039	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.012	-0.012	21.517	0.022	0.022	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.082	-0.026	24.100	0.036	0.036	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.065	-0.033	22.813	0.028	0.028	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.825	-0.912	19.613	-0.528	-0.528	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.920	0.958	23.107	0.324	0.324	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.053	-0.045	21.170	0.034	0.034	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.056	0.041	15.944	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.957	-0.978	19.652	-0.460	-0.460	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.002	-0.011	21.205	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.035	0.031	11.770	0.024	0.024	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.010	-0.008	16.572	-0.082	-0.082	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.021	-0.011	17.970	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.018	0.016	15.055	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.025	-0.003	12.122	-0.250	-0.250	0.000	0.000	0.000	0.000
111	A	111	TRP	0	0.020	-0.002	15.070	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.950	-0.992	17.993	-0.485	-0.485	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.022	0.025	12.202	0.162	0.162	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.030	-0.010	14.846	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.045	-0.042	16.107	0.074	0.074	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.865	-0.924	16.534	-0.524	-0.524	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.787	0.897	12.013	0.979	0.979	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.013	-0.014	16.323	0.077	0.077	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.010	-0.003	19.299	0.067	0.067	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.021	-0.007	14.673	0.055	0.055	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.780	-0.913	16.204	-0.551	-0.551	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.016	0.001	19.019	0.032	0.032	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.826	-0.903	22.463	-0.197	-0.197	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.891	0.974	15.964	0.353	0.353	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.795	0.913	22.270	0.233	0.233	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.024	-0.021	24.482	0.027	0.027	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.881	-0.920	27.149	-0.118	-0.118	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.029	-0.021	26.317	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.056	-0.030	30.505	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.073	-0.039	25.318	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.001	-0.015	30.439	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.855	-0.948	27.357	-0.199	-0.199	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.064	-0.028	27.942	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.857	-0.930	29.709	-0.185	-0.185	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.969	0.998	24.657	0.205	0.205	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.024	0.027	24.905	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.044	-0.026	25.936	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.029	0.014	25.460	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	139	CYS	0	0.022	0.013	21.988	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.958	0.968	23.495	0.279	0.279	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.065	-0.017	25.038	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.011	-0.038	24.791	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.036	0.043	21.250	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.007	0.003	22.697	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.011	-0.002	25.445	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.020	0.001	21.385	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	CYS	0	0.004	0.031	22.058	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.030	-0.010	23.030	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.018	0.012	25.874	0.012	0.012	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.013	-0.027	21.223	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.998	1.009	23.652	0.400	0.400	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.973	-0.982	24.515	-0.293	-0.293	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.038	-0.027	24.957	0.027	0.027	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.018	0.012	20.258	0.019	0.019	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.041	-0.022	24.368	0.023	0.023	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.886	0.947	27.262	0.304	0.304	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.027	0.015	26.752	0.023	0.023	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.132	-0.071	27.352	0.028	0.028	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.001	0.001	24.380	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.040	-0.019	20.122	0.024	0.024	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.807	-0.882	20.854	-0.429	-0.429	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.873	0.935	22.685	0.321	0.321	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.016	-0.009	24.885	0.029	0.029	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.031	-0.026	19.591	0.028	0.028	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.020	0.003	23.917	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.022	-0.019	26.638	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.042	0.025	23.042	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.044	0.023	22.190	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.013	-0.013	24.768	0.012	0.012	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.029	-0.012	28.326	0.018	0.018	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.007	0.016	22.309	0.011	0.011	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.008	-0.002	24.720	0.017	0.017	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.052	-0.022	27.459	0.020	0.020	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.050	-0.024	28.492	0.019	0.019	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.025	0.007	24.048	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.930	0.968	28.484	0.187	0.187	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.043	-0.014	31.275	0.015	0.015	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.005	0.012	30.423	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.984	-0.977	30.745	-0.153	-0.153	0.000	0.000	0.000	0.000

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