FMO DATABASE

FMODB ID: 5N6VZ

Calculation Name: 2C45-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C45

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIL3

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-834512.794117
FMO2-HF: Nuclear repulsion	791341.090984
FMO2-HF: Total energy	-43171.703132
FMO2-MP2: Total energy	-43295.814491

3D Structure Molmil

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.
0.838	2.157	3.252	-1.769	-2.804	0.012

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 : 0.149 / q_NPA : 0.048

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	A	2	LEU	0	-0.059	0.141	3.991	-0.065	0.414	0.002	-0.192	-0.290	0.000
5	A	3	ARG	0	0.071	-0.128	3.785	-1.453	0.351	-0.019	-1.022	-0.762	0.005
6	A	3	ARG	1	0.882	1.065	4.671	2.257	2.323	-0.001	-0.013	-0.052	0.000
7	A	4	THR	0	0.031	-0.068	6.271	0.235	0.235	0.000	0.000	0.000	0.000
8	A	4	THR	0	-0.054	0.072	9.318	0.074	0.074	0.000	0.000	0.000	0.000
9	A	5	MET	0	-0.020	-0.145	9.951	0.024	0.024	0.000	0.000	0.000	0.000
10	A	5	MET	0	-0.079	0.151	7.618	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	6	LEU	0	0.222	-0.064	12.423	0.009	0.009	0.000	0.000	0.000	0.000
12	A	6	LEU	0	-0.145	0.099	16.351	0.005	0.005	0.000	0.000	0.000	0.000
13	A	7	LYS	0	0.056	-0.101	15.927	0.000	0.000	0.000	0.000	0.000	0.000
14	A	7	LYS	1	0.731	1.033	15.570	0.412	0.412	0.000	0.000	0.000	0.000
15	A	8	SER	0	0.033	-0.124	16.828	0.042	0.042	0.000	0.000	0.000	0.000
16	A	8	SER	0	0.017	0.123	20.929	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	9	LYS	0	0.083	-0.083	20.591	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	9	LYS	1	0.784	1.046	22.224	0.305	0.305	0.000	0.000	0.000	0.000
19	A	10	ILE	0	0.094	-0.099	23.448	0.011	0.011	0.000	0.000	0.000	0.000
20	A	10	ILE	0	-0.038	0.142	26.546	0.001	0.001	0.000	0.000	0.000	0.000
21	A	11	HIS	0	0.061	-0.089	27.250	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	11	HIS	0	-0.109	0.049	27.254	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	12	ARG	0	0.054	-0.081	28.659	0.008	0.008	0.000	0.000	0.000	0.000
24	A	12	ARG	1	0.856	1.046	30.990	0.187	0.187	0.000	0.000	0.000	0.000
25	A	13	ALA	0	0.223	-0.052	31.537	0.013	0.013	0.000	0.000	0.000	0.000
26	A	13	ALA	0	-0.067	0.084	31.600	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	14	THR	0	0.025	-0.126	33.360	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	14	THR	0	-0.017	0.100	37.158	0.004	0.004	0.000	0.000	0.000	0.000
29	A	15	VAL	0	0.072	-0.125	36.080	0.001	0.001	0.000	0.000	0.000	0.000
30	A	15	VAL	0	-0.155	0.119	34.460	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	16	THR	0	0.113	-0.061	36.819	0.008	0.008	0.000	0.000	0.000	0.000
32	A	16	THR	0	-0.104	0.052	38.522	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	17	CYS	0	0.051	-0.040	38.757	0.007	0.007	0.000	0.000	0.000	0.000
34	A	17	CYS	0	-0.131	0.046	39.651	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	18	ALA	0	0.217	-0.106	38.459	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	18	ALA	0	-0.083	0.112	38.502	0.000	0.000	0.000	0.000	0.000	0.000
37	A	19	ASP	0	-0.020	-0.147	38.795	0.006	0.006	0.000	0.000	0.000	0.000
38	A	19	ASP	-1	-0.946	-0.796	40.168	-0.112	-0.112	0.000	0.000	0.000	0.000
39	A	20	LEU	0	0.221	-0.057	38.994	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	20	LEU	0	-0.191	0.087	38.695	0.000	0.000	0.000	0.000	0.000	0.000
41	A	21	HIS	0	0.103	-0.087	39.278	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	21	HIS	0	-0.140	0.059	42.494	0.002	0.002	0.000	0.000	0.000	0.000
43	A	22	TYR	0	0.129	-0.090	39.834	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	22	TYR	0	-0.067	0.122	38.684	0.003	0.003	0.000	0.000	0.000	0.000
45	A	23	VAL	0	-0.018	-0.119	35.205	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	23	VAL	0	-0.083	0.094	33.211	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	24	GLY	0	0.104	-0.125	33.160	0.005	0.005	0.000	0.000	0.000	0.000
48	A	25	SER	0	-0.070	0.066	29.928	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	25	SER	0	-0.057	-0.047	29.321	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	26	VAL	0	0.192	-0.056	30.040	0.013	0.013	0.000	0.000	0.000	0.000
51	A	26	VAL	0	-0.093	0.093	28.821	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	27	THR	0	0.076	-0.043	30.591	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	27	THR	0	-0.093	0.061	33.777	0.005	0.005	0.000	0.000	0.000	0.000
54	A	28	ILE	0	0.084	-0.095	30.901	0.009	0.009	0.000	0.000	0.000	0.000
55	A	28	ILE	0	-0.085	0.090	28.172	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	29	ASP	0	0.170	-0.043	32.323	0.003	0.003	0.000	0.000	0.000	0.000
57	A	29	ASP	-1	-0.862	-0.807	34.197	-0.139	-0.139	0.000	0.000	0.000	0.000
58	A	30	ALA	0	0.160	-0.061	32.541	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	30	ALA	0	-0.079	0.080	34.267	0.003	0.003	0.000	0.000	0.000	0.000
60	A	31	ASP	0	0.092	-0.104	31.526	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	31	ASP	-1	-0.892	-0.805	34.071	-0.129	-0.129	0.000	0.000	0.000	0.000
62	A	32	LEU	0	0.010	-0.111	30.672	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	32	LEU	0	-0.074	0.080	30.348	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	33	MET	0	0.058	-0.106	27.728	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	33	MET	0	-0.079	0.146	27.097	0.003	0.003	0.000	0.000	0.000	0.000
66	A	34	ASP	0	0.120	-0.086	26.650	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	34	ASP	-1	-0.912	-0.805	29.350	-0.166	-0.166	0.000	0.000	0.000	0.000
68	A	35	ALA	0	0.013	-0.142	26.833	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	35	ALA	0	-0.087	0.107	29.190	0.002	0.002	0.000	0.000	0.000	0.000
70	A	36	ALA	0	0.043	-0.126	24.985	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	36	ALA	0	-0.077	0.081	24.874	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	37	ASP	0	0.069	-0.087	22.859	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	37	ASP	-1	-1.052	-0.909	20.726	-0.341	-0.341	0.000	0.000	0.000	0.000
74	A	38	LEU	0	0.050	-0.112	22.395	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	38	LEU	0	-0.110	0.079	22.396	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	39	LEU	0	0.065	-0.101	23.493	0.026	0.026	0.000	0.000	0.000	0.000
77	A	39	LEU	0	-0.058	0.108	21.934	0.001	0.001	0.000	0.000	0.000	0.000
78	A	40	GLU	0	0.100	-0.115	25.068	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	40	GLU	-1	-0.986	-0.828	28.926	-0.159	-0.159	0.000	0.000	0.000	0.000
80	A	41	GLY	0	-0.049	-0.119	25.838	0.006	0.006	0.000	0.000	0.000	0.000
81	A	42	GLU	0	0.066	-0.071	21.878	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	42	GLU	-1	-0.864	-0.773	19.897	-0.417	-0.417	0.000	0.000	0.000	0.000
83	A	43	GLN	0	0.071	-0.086	20.309	0.030	0.030	0.000	0.000	0.000	0.000
84	A	43	GLN	0	-0.165	0.060	18.606	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	44	VAL	0	0.031	-0.127	20.865	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	44	VAL	0	-0.038	0.143	23.061	0.005	0.005	0.000	0.000	0.000	0.000
87	A	45	THR	0	0.005	-0.099	22.327	0.021	0.021	0.000	0.000	0.000	0.000
88	A	45	THR	0	-0.084	0.051	21.067	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	46	ILE	0	0.098	-0.100	23.451	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	46	ILE	0	-0.055	0.124	27.267	0.002	0.002	0.000	0.000	0.000	0.000
91	A	47	VAL	0	0.068	-0.085	26.794	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	47	VAL	0	-0.187	0.079	24.867	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	48	ASP	0	0.129	-0.115	27.865	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	48	ASP	-1	-0.865	-0.773	32.190	-0.174	-0.174	0.000	0.000	0.000	0.000
95	A	49	ILE	0	0.024	-0.127	31.628	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	49	ILE	0	-0.157	0.051	30.589	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	50	ASP	0	0.071	-0.112	32.871	0.002	0.002	0.000	0.000	0.000	0.000
98	A	50	ASP	-1	-0.892	-0.781	36.632	-0.149	-0.149	0.000	0.000	0.000	0.000
99	A	51	ASN	0	-0.060	-0.115	34.696	0.008	0.008	0.000	0.000	0.000	0.000
100	A	51	ASN	0	-0.063	0.076	34.234	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	52	GLY	0	-0.004	-0.112	30.897	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	53	ALA	0	0.135	0.006	30.269	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	53	ALA	0	-0.051	0.123	31.355	0.001	0.001	0.000	0.000	0.000	0.000
104	A	54	ARG	0	0.019	-0.126	26.453	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	54	ARG	1	0.810	1.044	22.777	0.317	0.317	0.000	0.000	0.000	0.000
106	A	55	LEU	0	0.055	-0.134	26.730	0.001	0.001	0.000	0.000	0.000	0.000
107	A	55	LEU	0	-0.051	0.151	27.801	0.003	0.003	0.000	0.000	0.000	0.000
108	A	56	VAL	0	0.088	-0.108	23.042	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	56	VAL	0	-0.083	0.127	21.162	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	57	THR	0	0.003	-0.117	24.165	0.011	0.011	0.000	0.000	0.000	0.000
111	A	57	THR	0	-0.035	0.107	26.956	0.010	0.010	0.000	0.000	0.000	0.000
112	A	58	TYR	0	0.082	-0.041	24.396	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	58	TYR	0	-0.030	0.081	25.501	0.006	0.006	0.000	0.000	0.000	0.000
114	A	59	ALA	0	0.132	-0.114	25.778	0.010	0.010	0.000	0.000	0.000	0.000
115	A	59	ALA	0	-0.044	0.141	26.092	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	60	ILE	0	0.045	-0.130	27.556	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	60	ILE	0	-0.081	0.144	30.807	0.002	0.002	0.000	0.000	0.000	0.000
118	A	61	THR	0	0.007	-0.108	30.805	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	61	THR	0	-0.033	0.084	30.945	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	62	GLY	0	0.003	-0.086	32.314	0.010	0.010	0.000	0.000	0.000	0.000
121	A	63	GLU	0	0.118	-0.017	35.607	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	63	GLU	-1	-1.021	-0.855	39.895	-0.099	-0.099	0.000	0.000	0.000	0.000
123	A	64	ARG	0	0.086	-0.085	37.099	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	64	ARG	1	0.691	0.987	33.096	0.137	0.137	0.000	0.000	0.000	0.000
125	A	65	GLY	0	-0.023	-0.077	37.600	0.008	0.008	0.000	0.000	0.000	0.000
126	A	66	SER	0	-0.046	-0.074	39.516	0.003	0.003	0.000	0.000	0.000	0.000
127	A	66	SER	0	-0.063	0.054	38.808	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	67	GLY	0	-0.029	-0.092	37.196	0.001	0.001	0.000	0.000	0.000	0.000
129	A	68	VAL	0	0.075	-0.018	37.492	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	68	VAL	0	-0.059	0.124	36.081	0.001	0.001	0.000	0.000	0.000	0.000
131	A	69	ILE	0	0.049	-0.134	34.185	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	69	ILE	0	-0.140	0.150	32.905	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	70	GLY	0	0.009	-0.100	35.037	0.004	0.004	0.000	0.000	0.000	0.000
134	A	71	ILE	0	0.146	0.008	33.713	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	71	ILE	0	-0.129	0.128	32.790	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	72	ASN	0	0.080	-0.128	34.406	0.009	0.009	0.000	0.000	0.000	0.000
137	A	72	ASN	0	-0.157	0.078	34.927	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	73	GLY	0	0.089	-0.072	34.461	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	74	ALA	0	0.083	0.012	34.045	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	74	ALA	0	-0.085	0.084	33.181	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	75	ALA	0	0.095	-0.139	32.213	0.005	0.005	0.000	0.000	0.000	0.000
142	A	75	ALA	0	-0.048	0.095	31.298	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	76	ALA	0	0.165	-0.069	33.238	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	76	ALA	0	-0.093	0.103	37.707	0.002	0.002	0.000	0.000	0.000	0.000
145	A	77	HIS	0	-0.041	-0.106	36.002	0.009	0.009	0.000	0.000	0.000	0.000
146	A	77	HIS	0	-0.116	0.029	36.058	0.001	0.001	0.000	0.000	0.000	0.000
147	A	78	LEU	0	0.055	-0.090	33.416	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	78	LEU	0	-0.096	0.060	31.144	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	79	VAL	0	0.131	-0.063	33.528	0.003	0.003	0.000	0.000	0.000	0.000
150	A	79	VAL	0	-0.098	0.073	31.386	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	80	HIS	0	-0.062	-0.108	34.710	0.003	0.003	0.000	0.000	0.000	0.000
152	A	80	HIS	1	0.778	1.005	38.554	0.142	0.142	0.000	0.000	0.000	0.000
153	A	81	PRO	0	0.072	-0.068	37.628	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	82	GLY	0	-0.046	-0.015	39.889	0.003	0.003	0.000	0.000	0.000	0.000
155	A	83	ASP	0	0.168	0.002	36.542	0.004	0.004	0.000	0.000	0.000	0.000
156	A	83	ASP	-1	-0.902	-0.817	35.760	-0.148	-0.148	0.000	0.000	0.000	0.000
157	A	84	LEU	0	0.067	-0.083	35.013	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	84	LEU	0	-0.109	0.072	34.467	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	85	VAL	0	0.093	-0.105	31.368	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	85	VAL	0	-0.060	0.127	30.452	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	86	ILE	0	0.082	-0.156	27.437	0.008	0.008	0.000	0.000	0.000	0.000
162	A	86	ILE	0	-0.147	0.073	25.661	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	87	LEU	0	0.081	-0.102	26.007	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	87	LEU	0	-0.052	0.128	26.214	0.000	0.000	0.000	0.000	0.000	0.000
165	A	88	ILE	0	0.044	-0.094	21.710	0.008	0.008	0.000	0.000	0.000	0.000
166	A	88	ILE	0	-0.112	0.059	19.697	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	89	ALA	0	0.173	-0.094	19.731	0.000	0.000	0.000	0.000	0.000	0.000
168	A	89	ALA	0	-0.017	0.170	20.059	0.007	0.007	0.000	0.000	0.000	0.000
169	A	90	TYR	0	0.019	-0.072	15.364	0.019	0.019	0.000	0.000	0.000	0.000
170	A	90	TYR	0	-0.122	0.023	14.316	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	91	ALA	0	0.189	-0.114	13.373	0.081	0.081	0.000	0.000	0.000	0.000
172	A	91	ALA	0	-0.035	0.168	13.347	0.016	0.016	0.000	0.000	0.000	0.000
173	A	92	THR	0	0.009	-0.084	9.383	-0.127	-0.127	0.000	0.000	0.000	0.000
174	A	92	THR	0	-0.034	0.055	8.424	0.029	0.029	0.000	0.000	0.000	0.000
175	A	93	MET	0	0.002	-0.118	7.821	0.324	0.324	0.000	0.000	0.000	0.000
176	A	93	MET	0	-0.076	0.111	8.362	0.068	0.068	0.000	0.000	0.000	0.000
177	A	94	ASP	0	0.195	-0.060	4.403	-1.281	-1.299	-0.002	-0.019	0.039	0.000
178	A	94	ASP	-1	-1.006	-0.870	3.665	-1.692	-1.340	0.004	-0.157	-0.200	-0.001
179	A	95	ASP	0	0.076	-0.114	2.819	2.402	0.973	0.056	1.699	-0.326	0.000
180	A	95	ASP	-1	-0.937	-0.842	1.921	-1.024	-1.230	3.208	-1.967	-1.035	0.008
181	A	96	ALA	0	0.107	-0.110	3.835	0.509	0.780	0.004	-0.098	-0.178	0.000
182	A	96	ALA	0	-0.098	0.119	6.877	0.053	0.053	0.000	0.000	0.000	0.000
183	A	97	ARG	0	0.007	-0.103	6.918	0.172	0.172	0.000	0.000	0.000	0.000
184	A	97	ARG	1	0.872	1.045	7.804	0.513	0.513	0.000	0.000	0.000	0.000
185	A	98	ALA	0	0.124	-0.075	7.313	0.285	0.285	0.000	0.000	0.000	0.000
186	A	98	ALA	0	-0.097	0.045	6.549	-0.123	-0.123	0.000	0.000	0.000	0.000
187	A	99	ARG	0	0.029	-0.059	8.437	0.066	0.066	0.000	0.000	0.000	0.000
188	A	99	ARG	1	0.794	1.001	6.683	-0.076	-0.076	0.000	0.000	0.000	0.000
189	A	100	THR	0	0.055	-0.062	10.248	0.027	0.027	0.000	0.000	0.000	0.000
190	A	100	THR	0	-0.083	0.045	12.802	0.043	0.043	0.000	0.000	0.000	0.000
191	A	101	TYR	0	0.097	-0.145	13.106	0.016	0.016	0.000	0.000	0.000	0.000
192	A	101	TYR	0	-0.015	0.160	12.726	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	102	GLN	0	0.005	-0.089	14.707	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	102	GLN	0	-0.082	0.084	18.873	0.014	0.014	0.000	0.000	0.000	0.000
195	A	103	PRO	0	0.019	-0.093	16.452	0.014	0.014	0.000	0.000	0.000	0.000
196	A	104	ARG	0	0.096	-0.001	18.716	0.037	0.037	0.000	0.000	0.000	0.000
197	A	104	ARG	1	0.838	1.085	21.618	0.241	0.241	0.000	0.000	0.000	0.000
198	A	105	ILE	0	0.082	-0.104	21.992	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	105	ILE	0	-0.139	0.072	21.470	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	106	VAL	0	0.022	-0.135	24.143	0.016	0.016	0.000	0.000	0.000	0.000
201	A	106	VAL	0	-0.035	0.145	26.246	0.001	0.001	0.000	0.000	0.000	0.000
202	A	107	PHE	0	0.118	-0.091	27.736	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	107	PHE	0	-0.103	0.069	27.298	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	108	VAL	0	-0.074	-0.143	30.445	0.004	0.004	0.000	0.000	0.000	0.000
205	A	108	VAL	0	-0.075	0.151	32.091	0.000	0.000	0.000	0.000	0.000	0.000
206	A	109	ASP	0	0.177	-0.065	33.492	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	109	ASP	-1	-0.928	-0.847	37.641	-0.115	-0.115	0.000	0.000	0.000	0.000
208	A	110	ALA	0	0.131	-0.060	37.197	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	110	ALA	0	-0.071	0.116	40.490	0.001	0.001	0.000	0.000	0.000	0.000
210	A	111	TYR	0	-0.023	-0.133	39.510	0.000	0.000	0.000	0.000	0.000	0.000
211	A	111	TYR	0	-0.094	0.068	40.917	0.003	0.003	0.000	0.000	0.000	0.000
212	A	112	ASN	0	0.037	-0.155	35.822	0.002	0.002	0.000	0.000	0.000	0.000
213	A	112	ASN	0	-0.115	0.081	35.524	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	113	LYS	0	-0.009	-0.088	34.000	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	113	LYS	1	0.998	0.992	37.501	0.108	0.108	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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