FMO DATABASE

FMODB ID: VVRN1

Calculation Name: 4J2C-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4J2C

Chain ID: A

ChEMBL ID:

UniProt ID: O43752

Base Structure: X-ray

Registration Date: 2025-07-11

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	OptAll
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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-805382.148564
FMO2-HF: Nuclear repulsion	761469.499404
FMO2-HF: Total energy	-43912.64916
FMO2-MP2: Total energy	-44040.154322

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:GLY)

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

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.
-0.259	0.761	0	-0.466	-0.553	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.025

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	2	ALA	0	-0.069	0.097	4.655	0.471	0.635	-0.001	-0.067	-0.096	0.000
4	A	3	MET	0	0.067	-0.110	3.840	-0.817	0.039	0.001	-0.399	-0.457	0.001
5	A	3	MET	0	-0.100	0.089	5.791	0.041	0.041	0.000	0.000	0.000	0.000
6	A	4	GLU	0	0.069	-0.117	6.517	0.186	0.186	0.000	0.000	0.000	0.000
7	A	4	GLU	-1	-0.977	-0.835	10.126	-0.090	-0.090	0.000	0.000	0.000	0.000
8	A	5	ASP	0	0.092	-0.116	10.088	-0.130	-0.130	0.000	0.000	0.000	0.000
9	A	5	ASP	-1	-0.877	-0.764	13.045	-0.309	-0.309	0.000	0.000	0.000	0.000
10	A	6	PRO	0	0.000	-0.100	12.691	0.078	0.078	0.000	0.000	0.000	0.000
11	A	7	PHE	0	0.157	0.018	15.300	0.040	0.040	0.000	0.000	0.000	0.000
12	A	7	PHE	0	-0.094	0.095	17.734	0.007	0.007	0.000	0.000	0.000	0.000
13	A	8	PHE	0	0.080	-0.088	18.029	0.018	0.018	0.000	0.000	0.000	0.000
14	A	8	PHE	0	-0.085	0.086	15.176	0.008	0.008	0.000	0.000	0.000	0.000
15	A	9	VAL	0	0.031	-0.116	18.372	0.027	0.027	0.000	0.000	0.000	0.000
16	A	9	VAL	0	-0.062	0.109	16.714	0.000	0.000	0.000	0.000	0.000	0.000
17	A	10	VAL	0	0.108	-0.084	19.481	0.023	0.023	0.000	0.000	0.000	0.000
18	A	10	VAL	0	-0.044	0.122	18.831	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	11	LYS	0	0.097	-0.080	21.371	0.012	0.012	0.000	0.000	0.000	0.000
20	A	11	LYS	1	0.825	1.060	22.691	0.080	0.080	0.000	0.000	0.000	0.000
21	A	12	GLY	0	-0.008	-0.115	22.973	0.012	0.012	0.000	0.000	0.000	0.000
22	A	13	GLU	0	0.064	-0.013	23.719	0.015	0.015	0.000	0.000	0.000	0.000
23	A	13	GLU	-1	-0.881	-0.775	22.896	-0.076	-0.076	0.000	0.000	0.000	0.000
24	A	14	VAL	0	0.140	-0.079	25.391	0.009	0.009	0.000	0.000	0.000	0.000
25	A	14	VAL	0	-0.082	0.123	25.491	0.000	0.000	0.000	0.000	0.000	0.000
26	A	15	GLN	0	0.103	-0.074	27.429	0.005	0.005	0.000	0.000	0.000	0.000
27	A	15	GLN	0	-0.099	0.059	27.853	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	16	LYS	0	0.082	-0.081	28.426	0.007	0.007	0.000	0.000	0.000	0.000
29	A	16	LYS	1	0.703	0.977	26.507	0.064	0.064	0.000	0.000	0.000	0.000
30	A	17	ALA	0	0.117	-0.096	29.548	0.009	0.009	0.000	0.000	0.000	0.000
31	A	17	ALA	0	-0.036	0.121	29.780	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	18	VAL	0	0.064	-0.119	31.364	0.004	0.004	0.000	0.000	0.000	0.000
33	A	18	VAL	0	-0.100	0.103	31.582	0.000	0.000	0.000	0.000	0.000	0.000
34	A	19	ASN	0	0.159	-0.056	33.178	0.003	0.003	0.000	0.000	0.000	0.000
35	A	19	ASN	0	-0.149	0.045	33.081	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	20	THR	0	-0.020	-0.096	34.186	0.005	0.005	0.000	0.000	0.000	0.000
37	A	20	THR	0	-0.065	0.061	33.351	0.001	0.001	0.000	0.000	0.000	0.000
38	A	21	ALA	0	0.102	-0.084	35.456	0.004	0.004	0.000	0.000	0.000	0.000
39	A	21	ALA	0	-0.069	0.098	35.756	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	22	GLN	0	0.103	-0.100	37.319	0.002	0.002	0.000	0.000	0.000	0.000
41	A	22	GLN	0	-0.096	0.093	37.545	0.001	0.001	0.000	0.000	0.000	0.000
42	A	23	GLY	0	-0.009	-0.104	38.945	0.002	0.002	0.000	0.000	0.000	0.000
43	A	24	LEU	0	0.069	-0.006	39.968	0.003	0.003	0.000	0.000	0.000	0.000
44	A	24	LEU	0	-0.102	0.104	38.741	0.000	0.000	0.000	0.000	0.000	0.000
45	A	25	PHE	0	0.178	-0.079	41.397	0.002	0.002	0.000	0.000	0.000	0.000
46	A	25	PHE	0	-0.090	0.096	41.731	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	26	GLN	0	0.095	-0.083	43.253	0.001	0.001	0.000	0.000	0.000	0.000
48	A	26	GLN	0	-0.154	0.060	44.249	0.000	0.000	0.000	0.000	0.000	0.000
49	A	27	ARG	0	0.087	-0.099	44.832	0.001	0.001	0.000	0.000	0.000	0.000
50	A	27	ARG	1	0.714	0.974	44.991	0.021	0.021	0.000	0.000	0.000	0.000
51	A	28	TRP	0	0.091	-0.082	45.586	0.002	0.002	0.000	0.000	0.000	0.000
52	A	28	TRP	0	-0.079	0.075	45.235	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	29	THR	0	0.031	-0.084	47.162	0.001	0.001	0.000	0.000	0.000	0.000
54	A	29	THR	0	-0.057	0.051	46.954	0.000	0.000	0.000	0.000	0.000	0.000
55	A	30	GLU	0	0.031	-0.140	49.200	0.001	0.001	0.000	0.000	0.000	0.000
56	A	30	GLU	-1	-0.876	-0.785	48.592	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	31	LEU	0	0.056	-0.085	50.269	0.002	0.002	0.000	0.000	0.000	0.000
58	A	31	LEU	0	-0.151	0.081	48.359	0.000	0.000	0.000	0.000	0.000	0.000
59	A	32	LEU	0	0.054	-0.109	51.282	0.001	0.001	0.000	0.000	0.000	0.000
60	A	32	LEU	0	-0.108	0.104	49.861	0.000	0.000	0.000	0.000	0.000	0.000
61	A	33	GLN	0	0.075	-0.081	53.015	0.000	0.000	0.000	0.000	0.000	0.000
62	A	33	GLN	0	-0.109	0.074	53.746	0.000	0.000	0.000	0.000	0.000	0.000
63	A	34	ASP	0	0.001	-0.133	55.273	0.001	0.001	0.000	0.000	0.000	0.000
64	A	34	ASP	-1	-0.850	-0.764	56.067	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	35	PRO	0	0.027	-0.113	56.674	0.000	0.000	0.000	0.000	0.000	0.000
66	A	36	SER	0	-0.012	0.009	58.405	0.000	0.000	0.000	0.000	0.000	0.000
67	A	36	SER	0	-0.064	0.023	60.104	0.000	0.000	0.000	0.000	0.000	0.000
68	A	37	THR	0	-0.034	-0.094	56.066	0.001	0.001	0.000	0.000	0.000	0.000
69	A	37	THR	0	-0.065	0.051	54.368	0.000	0.000	0.000	0.000	0.000	0.000
70	A	38	ALA	0	0.114	-0.095	53.816	0.000	0.000	0.000	0.000	0.000	0.000
71	A	38	ALA	0	-0.097	0.124	53.614	0.000	0.000	0.000	0.000	0.000	0.000
72	A	39	THR	0	0.046	-0.076	54.731	0.000	0.000	0.000	0.000	0.000	0.000
73	A	39	THR	0	-0.078	0.046	52.920	0.000	0.000	0.000	0.000	0.000	0.000
74	A	40	ARG	0	0.159	-0.048	52.855	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	40	ARG	1	0.716	0.955	52.193	0.025	0.025	0.000	0.000	0.000	0.000
76	A	41	GLU	0	0.094	-0.103	50.527	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	41	GLU	-1	-0.943	-0.802	50.465	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	42	GLU	0	0.091	-0.135	48.451	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	42	GLU	-1	-0.895	-0.775	48.247	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	43	ILE	0	0.063	-0.088	47.589	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	43	ILE	0	-0.033	0.124	49.559	0.000	0.000	0.000	0.000	0.000	0.000
82	A	44	ASP	0	0.095	-0.077	47.336	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	44	ASP	-1	-0.946	-0.828	47.999	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	45	TRP	0	0.107	-0.068	44.474	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	45	TRP	0	-0.066	0.097	40.672	0.001	0.001	0.000	0.000	0.000	0.000
86	A	46	THR	0	-0.026	-0.128	43.093	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	46	THR	0	-0.039	0.078	43.867	0.000	0.000	0.000	0.000	0.000	0.000
88	A	47	THR	0	0.051	-0.078	42.668	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	47	THR	0	-0.069	0.049	44.577	0.000	0.000	0.000	0.000	0.000	0.000
90	A	48	ASN	0	0.070	-0.059	41.779	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	48	ASN	0	-0.181	0.022	41.616	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	49	GLU	0	0.129	-0.117	38.515	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	49	GLU	-1	-0.915	-0.798	37.299	-0.047	-0.047	0.000	0.000	0.000	0.000
94	A	50	LEU	0	0.109	-0.097	37.626	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	50	LEU	0	-0.107	0.130	38.736	0.000	0.000	0.000	0.000	0.000	0.000
96	A	51	ARG	0	0.086	-0.098	37.779	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	51	ARG	1	0.851	1.052	39.325	0.048	0.048	0.000	0.000	0.000	0.000
98	A	52	ASN	0	0.054	-0.089	35.653	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	52	ASN	0	-0.128	0.056	34.409	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	53	ASN	0	0.093	-0.070	33.289	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	53	ASN	0	-0.142	0.042	33.934	0.000	0.000	0.000	0.000	0.000	0.000
102	A	54	LEU	0	0.092	-0.088	32.803	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	54	LEU	0	-0.091	0.082	35.644	0.000	0.000	0.000	0.000	0.000	0.000
104	A	55	ARG	0	0.127	-0.058	33.554	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	55	ARG	1	0.770	1.012	32.570	0.067	0.067	0.000	0.000	0.000	0.000
106	A	56	SER	0	0.033	-0.078	29.599	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	56	SER	0	-0.084	0.032	27.937	0.001	0.001	0.000	0.000	0.000	0.000
108	A	57	ILE	0	0.099	-0.073	29.091	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	57	ILE	0	-0.136	0.079	30.398	0.001	0.001	0.000	0.000	0.000	0.000
110	A	58	GLU	0	0.104	-0.090	29.598	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	58	GLU	-1	-0.899	-0.789	32.646	-0.073	-0.073	0.000	0.000	0.000	0.000
112	A	59	TRP	0	0.092	-0.060	28.438	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	59	TRP	0	-0.116	0.054	23.848	0.007	0.007	0.000	0.000	0.000	0.000
114	A	60	ASP	0	0.041	-0.107	25.068	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	60	ASP	-1	-0.906	-0.836	25.102	-0.121	-0.121	0.000	0.000	0.000	0.000
116	A	61	LEU	0	0.024	-0.111	24.972	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	61	LEU	0	-0.099	0.082	27.315	0.002	0.002	0.000	0.000	0.000	0.000
118	A	62	GLU	0	0.079	-0.109	26.875	0.004	0.004	0.000	0.000	0.000	0.000
119	A	62	GLU	-1	-0.985	-0.847	27.120	-0.120	-0.120	0.000	0.000	0.000	0.000
120	A	63	ASP	0	0.142	-0.092	22.644	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	63	ASP	-1	-0.958	-0.817	21.619	-0.203	-0.203	0.000	0.000	0.000	0.000
122	A	64	LEU	0	0.058	-0.126	21.584	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	64	LEU	0	-0.071	0.104	20.920	0.002	0.002	0.000	0.000	0.000	0.000
124	A	65	ASP	0	0.094	-0.089	22.327	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	65	ASP	-1	-0.841	-0.768	26.208	-0.129	-0.129	0.000	0.000	0.000	0.000
126	A	66	GLU	0	0.074	-0.142	22.658	0.003	0.003	0.000	0.000	0.000	0.000
127	A	66	GLU	-1	-0.973	-0.801	21.950	-0.204	-0.204	0.000	0.000	0.000	0.000
128	A	67	THR	0	-0.034	-0.114	18.831	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	67	THR	0	-0.088	0.027	17.936	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	68	ILE	0	0.096	-0.088	19.162	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	68	ILE	0	-0.103	0.100	22.101	0.004	0.004	0.000	0.000	0.000	0.000
132	A	69	SER	0	0.026	-0.100	21.600	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	69	SER	0	-0.049	0.078	23.031	0.008	0.008	0.000	0.000	0.000	0.000
134	A	70	ILE	0	0.070	-0.079	18.408	0.016	0.016	0.000	0.000	0.000	0.000
135	A	70	ILE	0	-0.103	0.081	16.459	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	71	VAL	0	0.003	-0.140	17.436	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	71	VAL	0	-0.084	0.096	16.474	0.000	0.000	0.000	0.000	0.000	0.000
138	A	72	GLU	0	0.078	-0.129	18.430	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	72	GLU	-1	-0.877	-0.765	22.641	-0.135	-0.135	0.000	0.000	0.000	0.000
140	A	73	ALA	0	0.091	-0.106	21.085	0.021	0.021	0.000	0.000	0.000	0.000
141	A	73	ALA	0	-0.079	0.119	20.245	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	74	ASN	0	-0.016	-0.108	17.039	0.009	0.009	0.000	0.000	0.000	0.000
143	A	74	ASN	0	-0.132	0.053	15.198	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	75	PRO	0	0.100	-0.064	16.325	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	76	ARG	0	0.069	0.014	15.691	0.000	0.000	0.000	0.000	0.000	0.000
146	A	76	ARG	1	0.843	1.054	13.986	0.165	0.165	0.000	0.000	0.000	0.000
147	A	77	LYS	0	0.091	-0.089	11.976	0.015	0.015	0.000	0.000	0.000	0.000
148	A	77	LYS	1	0.835	1.053	9.983	0.840	0.840	0.000	0.000	0.000	0.000
149	A	78	PHE	0	0.021	-0.103	11.298	-0.125	-0.125	0.000	0.000	0.000	0.000
150	A	78	PHE	0	-0.060	0.096	12.523	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	79	ASN	0	0.141	-0.035	13.593	0.017	0.017	0.000	0.000	0.000	0.000
152	A	79	ASN	0	-0.179	0.022	13.531	0.009	0.009	0.000	0.000	0.000	0.000
153	A	80	LEU	0	0.056	-0.123	15.229	0.038	0.038	0.000	0.000	0.000	0.000
154	A	80	LEU	0	-0.031	0.125	15.657	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	81	ASP	0	0.098	-0.066	17.742	0.005	0.005	0.000	0.000	0.000	0.000
156	A	81	ASP	-1	-0.852	-0.802	21.083	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	82	ALA	0	0.127	-0.089	21.052	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	82	ALA	0	-0.077	0.111	24.391	0.002	0.002	0.000	0.000	0.000	0.000
159	A	83	THR	0	-0.066	-0.099	24.121	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	83	THR	0	-0.023	0.048	25.536	0.003	0.003	0.000	0.000	0.000	0.000
161	A	84	GLU	0	0.149	-0.068	22.064	0.002	0.002	0.000	0.000	0.000	0.000
162	A	84	GLU	-1	-0.918	-0.787	19.458	-0.139	-0.139	0.000	0.000	0.000	0.000
163	A	85	LEU	0	0.133	-0.091	22.436	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	85	LEU	0	-0.098	0.108	20.830	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	86	SER	0	0.041	-0.102	23.057	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	86	SER	0	-0.067	0.051	26.940	0.003	0.003	0.000	0.000	0.000	0.000
167	A	87	ILE	0	0.065	-0.089	26.158	0.001	0.001	0.000	0.000	0.000	0.000
168	A	87	ILE	0	-0.125	0.083	25.595	0.002	0.002	0.000	0.000	0.000	0.000
169	A	88	ARG	0	0.032	-0.118	23.441	0.009	0.009	0.000	0.000	0.000	0.000
170	A	88	ARG	1	0.654	0.914	16.895	0.205	0.205	0.000	0.000	0.000	0.000
171	A	89	LYS	0	0.157	-0.067	24.817	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	89	LYS	1	0.745	0.990	25.724	0.127	0.127	0.000	0.000	0.000	0.000
173	A	90	ALA	0	0.109	-0.073	27.514	0.001	0.001	0.000	0.000	0.000	0.000
174	A	90	ALA	0	-0.077	0.099	29.735	0.002	0.002	0.000	0.000	0.000	0.000
175	A	91	PHE	0	0.048	-0.059	27.683	0.008	0.008	0.000	0.000	0.000	0.000
176	A	91	PHE	0	-0.058	0.072	25.606	0.001	0.001	0.000	0.000	0.000	0.000
177	A	92	ILE	0	0.115	-0.073	27.876	0.008	0.008	0.000	0.000	0.000	0.000
178	A	92	ILE	0	-0.064	0.125	24.516	0.000	0.000	0.000	0.000	0.000	0.000
179	A	93	THR	0	0.045	-0.094	28.885	0.002	0.002	0.000	0.000	0.000	0.000
180	A	93	THR	0	-0.089	0.042	30.890	0.000	0.000	0.000	0.000	0.000	0.000
181	A	94	SER	0	0.028	-0.075	32.269	0.003	0.003	0.000	0.000	0.000	0.000
182	A	94	SER	0	-0.085	0.040	32.145	0.001	0.001	0.000	0.000	0.000	0.000
183	A	95	THR	0	-0.024	-0.106	31.386	0.006	0.006	0.000	0.000	0.000	0.000
184	A	95	THR	0	-0.027	0.060	30.504	0.001	0.001	0.000	0.000	0.000	0.000
185	A	96	ARG	0	0.085	-0.078	32.511	0.003	0.003	0.000	0.000	0.000	0.000
186	A	96	ARG	1	0.710	0.960	28.767	0.112	0.112	0.000	0.000	0.000	0.000
187	A	97	GLN	0	0.134	-0.066	33.898	0.001	0.001	0.000	0.000	0.000	0.000
188	A	97	GLN	0	-0.136	0.058	37.415	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	98	VAL	0	0.108	-0.081	36.333	0.003	0.003	0.000	0.000	0.000	0.000
190	A	98	VAL	0	-0.124	0.074	35.653	0.000	0.000	0.000	0.000	0.000	0.000
191	A	99	VAL	0	0.077	-0.113	35.645	0.005	0.005	0.000	0.000	0.000	0.000
192	A	99	VAL	0	-0.090	0.104	33.603	0.000	0.000	0.000	0.000	0.000	0.000
193	A	100	ARG	0	0.099	-0.089	36.906	0.002	0.002	0.000	0.000	0.000	0.000
194	A	100	ARG	1	0.766	1.028	38.537	0.055	0.055	0.000	0.000	0.000	0.000
195	A	101	ASP	0	0.066	-0.105	39.507	0.001	0.001	0.000	0.000	0.000	0.000
196	A	101	ASP	-1	-0.932	-0.825	40.866	-0.045	-0.045	0.000	0.000	0.000	0.000
197	A	102	MET	0	0.091	-0.083	40.722	0.003	0.003	0.000	0.000	0.000	0.000
198	A	102	MET	0	-0.093	0.091	37.081	0.001	0.001	0.000	0.000	0.000	0.000
199	A	103	LYS	0	0.085	-0.088	40.864	0.003	0.003	0.000	0.000	0.000	0.000
200	A	103	LYS	1	0.734	0.972	37.283	0.067	0.067	0.000	0.000	0.000	0.000
201	A	104	ASP	0	0.140	-0.058	42.116	0.001	0.001	0.000	0.000	0.000	0.000
202	A	104	ASP	-1	-0.964	-0.834	43.812	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	105	GLN	0	0.044	-0.126	45.008	0.002	0.002	0.000	0.000	0.000	0.000
204	A	105	GLN	0	-0.087	0.085	45.519	0.000	0.000	0.000	0.000	0.000	0.000
205	A	106	MET	0	0.072	-0.094	45.161	0.003	0.003	0.000	0.000	0.000	0.000
206	A	106	MET	0	-0.131	0.074	43.145	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	107	SER	0	-0.043	-0.103	45.996	0.002	0.002	0.000	0.000	0.000	0.000
208	A	107	SER	0	-0.068	0.054	44.480	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	108	THR	0	-0.194	-0.185	47.158	0.001	0.001	0.000	0.000	0.000	0.000
210	A	108	THR	0	0.057	0.050	49.934	0.001	0.001	0.000	0.000	0.000	0.000

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