FMO DATABASE

FMODB ID: 8NZ5Y

Calculation Name: 4P4H-I-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P4H

Chain ID: I

ChEMBL ID:

UniProt ID: O95786

Base Structure: X-ray

Registration Date: 2025-07-10

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-770643.12057
FMO2-HF: Nuclear repulsion	730342.770798
FMO2-HF: Total energy	-40300.349772
FMO2-MP2: Total energy	-40415.137445

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(I:1:MET)

Summations of interaction energy for fragment #1(I: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.
-1.7	0.958	0.012	-1.348	-1.322	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.124 / q_NPA : -0.007

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	I	3	PHE	0	0.171	0.042	3.751	-1.475	0.509	-0.001	-1.132	-0.851	0.000
5	I	3	PHE	0	-0.102	0.072	5.279	0.119	0.119	0.000	0.000	0.000	0.000
6	I	4	ALA	0	0.087	-0.127	4.826	0.923	0.985	-0.002	-0.005	-0.055	0.000
7	I	4	ALA	0	-0.047	0.145	4.705	-0.131	-0.111	-0.001	-0.006	-0.012	0.000
8	I	5	GLU	0	0.046	-0.155	5.780	0.407	0.407	0.000	0.000	0.000	0.000
9	I	5	GLU	-1	-0.928	-0.788	4.872	0.989	1.183	-0.001	-0.023	-0.170	0.000
10	I	6	ASP	0	0.152	-0.109	7.482	0.272	0.272	0.000	0.000	0.000	0.000
11	I	6	ASP	-1	-0.969	-0.807	9.418	-0.404	-0.404	0.000	0.000	0.000	0.000
12	I	7	LYS	0	-0.051	-0.175	9.620	0.223	0.223	0.000	0.000	0.000	0.000
13	I	7	LYS	1	0.879	1.091	10.116	0.677	0.677	0.000	0.000	0.000	0.000
14	I	8	THR	0	-0.003	-0.108	10.353	0.095	0.095	0.000	0.000	0.000	0.000
15	I	8	THR	0	-0.009	0.090	9.129	-0.005	-0.005	0.000	0.000	0.000	0.000
16	I	9	TYR	0	0.115	-0.077	11.693	0.095	0.095	0.000	0.000	0.000	0.000
17	I	9	TYR	0	-0.006	0.142	13.032	0.025	0.025	0.000	0.000	0.000	0.000
18	I	10	LYS	0	0.097	-0.087	13.823	0.070	0.070	0.000	0.000	0.000	0.000
19	I	10	LYS	1	0.852	1.060	14.580	0.325	0.325	0.000	0.000	0.000	0.000
20	I	11	TYR	0	-0.006	-0.135	14.717	0.055	0.055	0.000	0.000	0.000	0.000
21	I	11	TYR	0	-0.080	0.082	14.706	-0.030	-0.030	0.000	0.000	0.000	0.000
22	I	12	ILE	0	0.050	-0.084	15.839	0.021	0.021	0.000	0.000	0.000	0.000
23	I	12	ILE	0	-0.070	0.095	14.439	0.006	0.006	0.000	0.000	0.000	0.000
24	I	13	CYS	0	0.087	-0.122	17.671	0.033	0.033	0.000	0.000	0.000	0.000
25	I	13	CYS	0	-0.169	0.093	17.899	0.012	0.012	0.000	0.000	0.000	0.000
26	I	14	ARG	0	0.081	-0.060	19.471	0.028	0.028	0.000	0.000	0.000	0.000
27	I	14	ARG	1	0.835	1.014	16.427	0.348	0.348	0.000	0.000	0.000	0.000
28	I	15	ASN	0	0.070	-0.072	20.291	0.023	0.023	0.000	0.000	0.000	0.000
29	I	15	ASN	0	-0.084	0.083	20.009	-0.024	-0.024	0.000	0.000	0.000	0.000
30	I	16	PHE	0	0.169	-0.050	21.746	0.003	0.003	0.000	0.000	0.000	0.000
31	I	16	PHE	0	-0.082	0.095	21.643	0.007	0.007	0.000	0.000	0.000	0.000
32	I	17	SER	0	-0.041	-0.123	22.619	0.014	0.014	0.000	0.000	0.000	0.000
33	I	17	SER	0	0.005	0.087	26.416	0.001	0.001	0.000	0.000	0.000	0.000
34	I	18	ASN	0	0.075	-0.102	22.893	0.017	0.017	0.000	0.000	0.000	0.000
35	I	18	ASN	0	-0.088	0.089	21.895	0.011	0.011	0.000	0.000	0.000	0.000
36	I	19	PHE	0	0.072	-0.106	21.804	0.003	0.003	0.000	0.000	0.000	0.000
37	I	19	PHE	0	-0.086	0.108	17.507	0.006	0.006	0.000	0.000	0.000	0.000
38	I	20	CYS	0	0.065	-0.146	22.925	0.018	0.018	0.000	0.000	0.000	0.000
39	I	20	CYS	0	-0.072	0.116	27.359	-0.001	-0.001	0.000	0.000	0.000	0.000
40	I	21	ASN	0	0.067	-0.107	25.940	0.010	0.010	0.000	0.000	0.000	0.000
41	I	21	ASN	0	-0.073	0.099	26.395	0.008	0.008	0.000	0.000	0.000	0.000
42	I	22	VAL	0	0.085	-0.141	23.291	0.008	0.008	0.000	0.000	0.000	0.000
43	I	22	VAL	0	-0.020	0.158	21.425	0.001	0.001	0.000	0.000	0.000	0.000
44	I	23	LYS	0	0.027	-0.080	24.688	-0.002	-0.002	0.000	0.000	0.000	0.000
45	I	23	LYS	1	0.850	1.048	27.129	0.006	0.006	0.000	0.000	0.000	0.000
46	I	24	VAL	0	0.125	-0.125	23.660	0.006	0.006	0.000	0.000	0.000	0.000
47	I	24	VAL	0	-0.011	0.131	23.138	0.000	0.000	0.000	0.000	0.000	0.000
48	I	25	VAL	0	0.072	-0.117	24.211	0.014	0.014	0.000	0.000	0.000	0.000
49	I	25	VAL	0	-0.031	0.121	28.418	-0.001	-0.001	0.000	0.000	0.000	0.000
50	I	26	LYS	0	0.040	-0.089	26.063	0.010	0.010	0.000	0.000	0.000	0.000
51	I	26	LYS	1	0.852	1.047	26.185	-0.022	-0.022	0.000	0.000	0.000	0.000
52	I	27	ILE	0	0.111	-0.089	21.639	0.008	0.008	0.000	0.000	0.000	0.000
53	I	27	ILE	0	-0.052	0.114	18.864	-0.003	-0.003	0.000	0.000	0.000	0.000
54	I	28	LEU	0	0.027	-0.101	20.513	0.020	0.020	0.000	0.000	0.000	0.000
55	I	28	LEU	0	-0.118	0.074	20.525	0.000	0.000	0.000	0.000	0.000	0.000
56	I	29	PRO	0	-0.014	-0.107	20.464	0.023	0.023	0.000	0.000	0.000	0.000
57	I	30	TYR	0	0.027	0.006	19.768	0.020	0.020	0.000	0.000	0.000	0.000
58	I	30	TYR	0	-0.069	0.099	19.360	-0.003	-0.003	0.000	0.000	0.000	0.000
59	I	31	LEU	0	0.080	-0.098	16.131	0.026	0.026	0.000	0.000	0.000	0.000
60	I	31	LEU	0	-0.127	0.092	15.139	-0.003	-0.003	0.000	0.000	0.000	0.000
61	I	32	PRO	0	0.071	-0.084	14.683	-0.008	-0.008	0.000	0.000	0.000	0.000
62	I	33	CYS	0	0.117	-0.003	12.423	-0.010	-0.010	0.000	0.000	0.000	0.000
63	I	33	CYS	0	-0.093	0.131	11.848	-0.002	-0.002	0.000	0.000	0.000	0.000
64	I	34	LEU	0	0.029	-0.149	13.733	0.014	0.014	0.000	0.000	0.000	0.000
65	I	34	LEU	0	-0.102	0.109	15.501	-0.009	-0.009	0.000	0.000	0.000	0.000
66	I	35	THR	0	0.033	-0.077	16.528	-0.003	-0.003	0.000	0.000	0.000	0.000
67	I	35	THR	0	-0.035	0.079	16.539	-0.014	-0.014	0.000	0.000	0.000	0.000
68	I	36	ALA	0	0.159	-0.061	18.580	-0.017	-0.017	0.000	0.000	0.000	0.000
69	I	36	ALA	0	-0.045	0.123	22.810	-0.001	-0.001	0.000	0.000	0.000	0.000
70	I	37	ARG	0	0.119	-0.084	21.900	-0.016	-0.016	0.000	0.000	0.000	0.000
71	I	37	ARG	1	0.875	1.079	21.542	-0.115	-0.115	0.000	0.000	0.000	0.000
72	I	38	ASP	0	0.071	-0.121	19.531	-0.023	-0.023	0.000	0.000	0.000	0.000
73	I	38	ASP	-1	-0.847	-0.796	17.488	0.208	0.208	0.000	0.000	0.000	0.000
74	I	39	GLN	0	0.089	-0.111	21.026	-0.018	-0.018	0.000	0.000	0.000	0.000
75	I	39	GLN	0	-0.039	0.129	19.926	-0.022	-0.022	0.000	0.000	0.000	0.000
76	I	40	ASP	0	0.060	-0.113	22.865	-0.014	-0.014	0.000	0.000	0.000	0.000
77	I	40	ASP	-1	-0.988	-0.841	25.794	0.094	0.094	0.000	0.000	0.000	0.000
78	I	41	ARG	0	0.156	-0.052	24.579	-0.012	-0.012	0.000	0.000	0.000	0.000
79	I	41	ARG	1	0.748	0.996	20.074	-0.099	-0.099	0.000	0.000	0.000	0.000
80	I	42	LEU	0	0.043	-0.129	23.369	-0.014	-0.014	0.000	0.000	0.000	0.000
81	I	42	LEU	0	-0.093	0.103	20.183	0.000	0.000	0.000	0.000	0.000	0.000
82	I	43	ARG	0	0.082	-0.079	24.696	-0.012	-0.012	0.000	0.000	0.000	0.000
83	I	43	ARG	1	0.860	1.048	24.221	-0.102	-0.102	0.000	0.000	0.000	0.000
84	I	44	ALA	0	0.149	-0.113	27.337	-0.008	-0.008	0.000	0.000	0.000	0.000
85	I	44	ALA	0	-0.077	0.151	29.006	0.000	0.000	0.000	0.000	0.000	0.000
86	I	45	THR	0	0.008	-0.105	27.685	-0.006	-0.006	0.000	0.000	0.000	0.000
87	I	45	THR	0	-0.077	0.063	26.835	-0.001	-0.001	0.000	0.000	0.000	0.000
88	I	46	CYS	0	0.145	-0.089	28.117	-0.008	-0.008	0.000	0.000	0.000	0.000
89	I	46	CYS	0	-0.211	0.069	27.388	0.000	0.000	0.000	0.000	0.000	0.000
90	I	47	THR	0	-0.057	-0.059	29.278	-0.005	-0.005	0.000	0.000	0.000	0.000
91	I	47	THR	0	-0.084	0.021	31.586	0.001	0.001	0.000	0.000	0.000	0.000
92	I	48	LEU	0	0.213	-0.157	32.739	-0.004	-0.004	0.000	0.000	0.000	0.000
93	I	48	LEU	0	-0.135	0.144	32.926	0.001	0.001	0.000	0.000	0.000	0.000
94	I	49	SER	0	-0.010	-0.080	31.536	-0.003	-0.003	0.000	0.000	0.000	0.000
95	I	49	SER	0	-0.020	0.100	30.619	-0.001	-0.001	0.000	0.000	0.000	0.000
96	I	50	GLY	0	0.029	-0.041	32.344	-0.006	-0.006	0.000	0.000	0.000	0.000
97	I	51	ASN	0	0.174	0.056	28.783	0.003	0.003	0.000	0.000	0.000	0.000
98	I	51	ASN	0	-0.123	0.047	27.040	0.008	0.008	0.000	0.000	0.000	0.000
99	I	52	ARG	0	0.106	-0.076	27.649	0.003	0.003	0.000	0.000	0.000	0.000
100	I	52	ARG	1	0.839	1.063	27.881	0.038	0.038	0.000	0.000	0.000	0.000
101	I	53	ASP	0	0.037	-0.131	27.749	-0.009	-0.009	0.000	0.000	0.000	0.000
102	I	53	ASP	-1	-0.926	-0.811	30.054	-0.012	-0.012	0.000	0.000	0.000	0.000
103	I	54	THR	0	0.027	-0.097	26.437	-0.003	-0.003	0.000	0.000	0.000	0.000
104	I	54	THR	0	-0.026	0.072	24.665	0.004	0.004	0.000	0.000	0.000	0.000
105	I	55	LEU	0	0.030	-0.120	23.303	0.013	0.013	0.000	0.000	0.000	0.000
106	I	55	LEU	0	-0.118	0.110	22.999	-0.001	-0.001	0.000	0.000	0.000	0.000
107	I	56	TRP	0	0.138	-0.110	21.710	0.003	0.003	0.000	0.000	0.000	0.000
108	I	56	TRP	0	-0.036	0.132	22.309	0.005	0.005	0.000	0.000	0.000	0.000
109	I	57	HIS	0	0.027	-0.121	21.217	-0.007	-0.007	0.000	0.000	0.000	0.000
110	I	57	HIS	0	-0.073	0.119	22.975	0.005	0.005	0.000	0.000	0.000	0.000
111	I	58	LEU	0	0.146	-0.104	20.099	0.018	0.018	0.000	0.000	0.000	0.000
112	I	58	LEU	0	-0.106	0.114	18.860	0.001	0.001	0.000	0.000	0.000	0.000
113	I	59	PHE	0	0.059	-0.105	16.939	0.036	0.036	0.000	0.000	0.000	0.000
114	I	59	PHE	0	-0.039	0.096	17.216	-0.006	-0.006	0.000	0.000	0.000	0.000
115	I	60	ASN	0	0.080	-0.094	15.997	0.003	0.003	0.000	0.000	0.000	0.000
116	I	60	ASN	0	-0.070	0.118	18.895	0.021	0.021	0.000	0.000	0.000	0.000
117	I	61	THR	0	0.025	-0.116	16.752	0.002	0.002	0.000	0.000	0.000	0.000
118	I	61	THR	0	-0.042	0.084	17.084	0.000	0.000	0.000	0.000	0.000	0.000
119	I	62	LEU	0	0.073	-0.092	14.179	0.042	0.042	0.000	0.000	0.000	0.000
120	I	62	LEU	0	-0.085	0.112	13.470	0.002	0.002	0.000	0.000	0.000	0.000
121	I	63	GLN	0	0.061	-0.079	11.392	0.102	0.102	0.000	0.000	0.000	0.000
122	I	63	GLN	0	-0.043	0.109	12.302	-0.045	-0.045	0.000	0.000	0.000	0.000
123	I	64	ARG	0	0.057	-0.083	11.025	-0.027	-0.027	0.000	0.000	0.000	0.000
124	I	64	ARG	1	0.769	0.983	14.083	-0.071	-0.071	0.000	0.000	0.000	0.000
125	I	65	ARG	0	-0.013	-0.122	11.115	0.022	0.022	0.000	0.000	0.000	0.000
126	I	65	ARG	1	0.797	1.011	11.704	-0.280	-0.280	0.000	0.000	0.000	0.000
127	I	66	PRO	0	0.005	-0.096	6.709	-0.060	-0.060	0.000	0.000	0.000	0.000
128	I	67	GLY	0	0.090	0.033	5.418	0.060	0.060	0.000	0.000	0.000	0.000
129	I	68	TRP	0	0.097	-0.004	6.298	-0.146	-0.146	0.000	0.000	0.000	0.000
130	I	68	TRP	0	-0.095	0.105	8.729	-0.068	-0.068	0.000	0.000	0.000	0.000
131	I	69	VAL	0	0.080	-0.101	8.321	-0.001	-0.001	0.000	0.000	0.000	0.000
132	I	69	VAL	0	-0.043	0.136	7.747	-0.023	-0.023	0.000	0.000	0.000	0.000
133	I	70	GLU	0	0.058	-0.121	8.141	-0.326	-0.326	0.000	0.000	0.000	0.000
134	I	70	GLU	-1	-0.927	-0.820	6.529	0.357	0.357	0.000	0.000	0.000	0.000
135	I	71	TYR	0	0.043	-0.108	9.496	-0.141	-0.141	0.000	0.000	0.000	0.000
136	I	71	TYR	0	-0.055	0.084	9.338	0.008	0.008	0.000	0.000	0.000	0.000
137	I	72	PHE	0	0.080	-0.090	11.943	-0.056	-0.056	0.000	0.000	0.000	0.000
138	I	72	PHE	0	-0.097	0.074	12.870	-0.009	-0.009	0.000	0.000	0.000	0.000
139	I	73	ILE	0	0.105	-0.076	12.878	-0.042	-0.042	0.000	0.000	0.000	0.000
140	I	73	ILE	0	-0.098	0.108	11.144	-0.005	-0.005	0.000	0.000	0.000	0.000
141	I	74	ALA	0	0.071	-0.144	14.488	-0.039	-0.039	0.000	0.000	0.000	0.000
142	I	74	ALA	0	-0.071	0.150	15.628	0.001	0.001	0.000	0.000	0.000	0.000
143	I	75	ALA	0	0.228	-0.091	16.250	0.024	0.024	0.000	0.000	0.000	0.000
144	I	75	ALA	0	-0.152	0.109	16.747	-0.001	-0.001	0.000	0.000	0.000	0.000
145	I	76	LEU	0	-0.031	-0.162	17.685	-0.002	-0.002	0.000	0.000	0.000	0.000
146	I	76	LEU	0	-0.051	0.124	17.069	-0.004	-0.004	0.000	0.000	0.000	0.000
147	I	77	ARG	0	0.049	-0.147	18.649	-0.015	-0.015	0.000	0.000	0.000	0.000
148	I	77	ARG	1	0.830	1.063	15.539	0.101	0.101	0.000	0.000	0.000	0.000
149	I	78	GLY	0	0.017	-0.064	20.382	-0.005	-0.005	0.000	0.000	0.000	0.000
150	I	79	CYS	0	0.035	-0.042	22.307	0.002	0.002	0.000	0.000	0.000	0.000
151	I	79	CYS	0	-0.139	0.087	22.648	0.000	0.000	0.000	0.000	0.000	0.000
152	I	80	LYS	0	0.070	-0.087	23.785	-0.007	-0.007	0.000	0.000	0.000	0.000
153	I	80	LYS	1	0.849	1.057	25.947	-0.005	-0.005	0.000	0.000	0.000	0.000
154	I	81	LEU	0	0.077	-0.117	22.861	-0.004	-0.004	0.000	0.000	0.000	0.000
155	I	81	LEU	0	-0.111	0.108	22.183	0.001	0.001	0.000	0.000	0.000	0.000
156	I	82	VAL	0	0.056	-0.107	21.207	-0.015	-0.015	0.000	0.000	0.000	0.000
157	I	82	VAL	0	-0.007	0.090	21.241	0.004	0.004	0.000	0.000	0.000	0.000
158	I	83	ASP	0	0.169	-0.064	20.985	-0.016	-0.016	0.000	0.000	0.000	0.000
159	I	83	ASP	-1	-1.028	-0.839	24.154	-0.105	-0.105	0.000	0.000	0.000	0.000
160	I	84	LEU	0	0.184	-0.066	20.834	-0.027	-0.027	0.000	0.000	0.000	0.000
161	I	84	LEU	0	-0.151	0.076	19.674	0.007	0.007	0.000	0.000	0.000	0.000
162	I	85	ALA	0	0.098	-0.121	17.457	-0.034	-0.034	0.000	0.000	0.000	0.000
163	I	85	ALA	0	-0.101	0.105	17.541	0.008	0.008	0.000	0.000	0.000	0.000
164	I	86	ASP	0	0.035	-0.159	16.184	-0.032	-0.032	0.000	0.000	0.000	0.000
165	I	86	ASP	-1	-0.897	-0.770	19.042	-0.149	-0.149	0.000	0.000	0.000	0.000
166	I	87	GLU	0	0.074	-0.079	16.595	-0.059	-0.059	0.000	0.000	0.000	0.000
167	I	87	GLU	-1	-0.893	-0.805	18.397	-0.191	-0.191	0.000	0.000	0.000	0.000
168	I	88	VAL	0	0.068	-0.177	14.716	-0.072	-0.072	0.000	0.000	0.000	0.000
169	I	88	VAL	0	-0.124	0.110	12.679	0.008	0.008	0.000	0.000	0.000	0.000
170	I	89	ALA	0	0.130	-0.093	12.017	-0.111	-0.111	0.000	0.000	0.000	0.000
171	I	89	ALA	0	-0.099	0.113	13.080	0.017	0.017	0.000	0.000	0.000	0.000
172	I	90	SER	0	0.015	-0.072	11.679	-0.146	-0.146	0.000	0.000	0.000	0.000
173	I	90	SER	0	-0.042	0.072	15.428	-0.010	-0.010	0.000	0.000	0.000	0.000
174	I	91	VAL	0	0.064	-0.083	12.612	-0.111	-0.111	0.000	0.000	0.000	0.000
175	I	91	VAL	0	-0.097	0.085	12.690	0.008	0.008	0.000	0.000	0.000	0.000
176	I	92	TYR	0	0.045	-0.082	9.195	-0.120	-0.120	0.000	0.000	0.000	0.000
177	I	92	TYR	0	-0.054	0.103	4.280	-0.863	-0.802	-0.001	-0.016	-0.044	0.000
178	I	93	GLN	0	0.045	-0.126	7.884	-0.554	-0.554	0.000	0.000	0.000	0.000
179	I	93	GLN	0	-0.051	0.119	6.956	0.091	0.091	0.000	0.000	0.000	0.000
180	I	94	SER	0	0.048	-0.101	9.101	-0.099	-0.099	0.000	0.000	0.000	0.000
181	I	94	SER	0	-0.091	0.047	11.663	0.048	0.048	0.000	0.000	0.000	0.000
182	I	95	TYR	0	-0.059	-0.117	9.002	0.148	0.148	0.000	0.000	0.000	0.000
183	I	95	TYR	0	-0.095	0.081	8.257	0.112	0.112	0.000	0.000	0.000	0.000
184	I	96	GLN	0	0.130	-0.118	5.911	-0.002	0.004	-0.002	0.001	-0.006	0.000
185	I	96	GLN	0	-0.070	0.124	3.994	-1.864	-1.533	0.020	-0.167	-0.184	-0.001
186	I	97	PRO	0	-0.001	-0.082	7.067	0.317	0.317	0.000	0.000	0.000	0.000

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