FMO DATABASE

FMODB ID: QNQ5Y

Calculation Name: 3A4C-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3A4C

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R4E9

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	OptHSide
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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-829338.382938
FMO2-HF: Nuclear repulsion	786444.498999
FMO2-HF: Total energy	-42893.88394
FMO2-MP2: Total energy	-43016.293194

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:452:ARG)

Summations of interaction energy for fragment #1(A:452:ARG)

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.
-4.558	-0.785	0.009	-1.746	-2.04	0.01

Interaction energy analysis for fragmet #1(A:452:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.192 / q_NPA : 0.020

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	453	CYS	0	-0.087	0.084	4.387	0.059	0.502	0.003	-0.208	-0.239	0.000
5	A	454	PRO	0	0.097	-0.090	3.805	-3.053	-0.327	-0.017	-1.681	-1.029	0.011
6	A	455	GLU	0	0.121	-0.024	6.816	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	455	GLU	-1	-0.992	-0.820	8.053	-0.483	-0.483	0.000	0.000	0.000	0.000
8	A	456	GLN	0	0.080	-0.104	4.974	0.254	0.302	-0.002	-0.003	-0.043	0.000
9	A	456	GLN	0	-0.055	0.105	3.447	0.173	0.808	0.024	-0.187	-0.473	-0.001
10	A	457	GLU	0	0.140	-0.089	5.355	0.231	0.243	-0.002	-0.007	-0.004	0.000
11	A	457	GLU	-1	-0.928	-0.797	4.467	-4.394	-4.316	-0.001	-0.011	-0.065	0.000
12	A	458	LEU	0	0.092	-0.098	5.808	0.440	0.478	-0.002	0.000	-0.037	0.000
13	A	458	LEU	0	-0.135	0.083	10.095	0.064	0.064	0.000	0.000	0.000	0.000
14	A	459	ARG	0	0.063	-0.116	9.012	0.206	0.206	0.000	0.000	0.000	0.000
15	A	459	ARG	1	0.732	0.970	9.044	0.370	0.370	0.000	0.000	0.000	0.000
16	A	460	LEU	0	0.096	-0.102	7.868	0.397	0.397	0.000	0.000	0.000	0.000
17	A	460	LEU	0	-0.060	0.125	6.545	-0.125	-0.125	0.000	0.000	0.000	0.000
18	A	461	GLN	0	0.160	-0.070	9.169	0.217	0.217	0.000	0.000	0.000	0.000
19	A	461	GLN	0	-0.174	0.052	8.951	0.278	0.278	0.000	0.000	0.000	0.000
20	A	462	ARG	0	0.019	-0.106	11.306	0.142	0.142	0.000	0.000	0.000	0.000
21	A	462	ARG	1	0.849	1.032	13.333	0.676	0.676	0.000	0.000	0.000	0.000
22	A	463	LEU	0	0.054	-0.119	12.665	0.104	0.104	0.000	0.000	0.000	0.000
23	A	463	LEU	0	-0.079	0.105	11.463	0.007	0.007	0.000	0.000	0.000	0.000
24	A	464	GLU	0	0.084	-0.133	13.157	0.134	0.134	0.000	0.000	0.000	0.000
25	A	464	GLU	-1	-0.998	-0.813	11.049	-0.937	-0.937	0.000	0.000	0.000	0.000
26	A	465	ARG	0	0.086	-0.099	14.657	0.063	0.063	0.000	0.000	0.000	0.000
27	A	465	ARG	1	0.840	1.047	14.346	0.713	0.713	0.000	0.000	0.000	0.000
28	A	466	LEU	0	-0.011	-0.142	17.315	0.044	0.044	0.000	0.000	0.000	0.000
29	A	466	LEU	0	-0.091	0.119	17.066	0.007	0.007	0.000	0.000	0.000	0.000
30	A	467	PRO	0	0.044	-0.088	18.245	0.043	0.043	0.000	0.000	0.000	0.000
31	A	468	GLU	0	0.040	-0.049	21.140	0.037	0.037	0.000	0.000	0.000	0.000
32	A	468	GLU	-1	-0.950	-0.818	21.472	-0.285	-0.285	0.000	0.000	0.000	0.000
33	A	469	LEU	0	0.040	-0.110	21.848	0.029	0.029	0.000	0.000	0.000	0.000
34	A	469	LEU	0	-0.066	0.113	20.243	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	470	ALA	0	0.163	-0.094	23.222	0.014	0.014	0.000	0.000	0.000	0.000
36	A	470	ALA	0	-0.066	0.116	23.601	0.003	0.003	0.000	0.000	0.000	0.000
37	A	471	ARG	0	0.103	-0.086	25.032	0.021	0.021	0.000	0.000	0.000	0.000
38	A	471	ARG	1	0.862	1.070	26.626	0.140	0.140	0.000	0.000	0.000	0.000
39	A	472	VAL	0	0.051	-0.134	26.631	0.021	0.021	0.000	0.000	0.000	0.000
40	A	472	VAL	0	-0.076	0.125	26.492	0.000	0.000	0.000	0.000	0.000	0.000
41	A	473	LEU	0	0.143	-0.107	27.186	0.012	0.012	0.000	0.000	0.000	0.000
42	A	473	LEU	0	-0.100	0.105	26.561	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	474	ARG	0	0.105	-0.091	28.790	0.011	0.011	0.000	0.000	0.000	0.000
44	A	474	ARG	1	0.800	1.031	30.021	0.106	0.106	0.000	0.000	0.000	0.000
45	A	475	ASN	0	0.010	-0.095	31.071	0.012	0.012	0.000	0.000	0.000	0.000
46	A	475	ASN	0	-0.043	0.094	31.715	0.005	0.005	0.000	0.000	0.000	0.000
47	A	476	VAL	0	0.134	-0.076	31.991	0.010	0.010	0.000	0.000	0.000	0.000
48	A	476	VAL	0	-0.077	0.110	31.309	0.000	0.000	0.000	0.000	0.000	0.000
49	A	477	PHE	0	0.133	-0.096	33.241	0.006	0.006	0.000	0.000	0.000	0.000
50	A	477	PHE	0	-0.161	0.071	31.659	0.001	0.001	0.000	0.000	0.000	0.000
51	A	478	VAL	0	0.042	-0.103	35.090	0.008	0.008	0.000	0.000	0.000	0.000
52	A	478	VAL	0	-0.113	0.085	35.325	0.000	0.000	0.000	0.000	0.000	0.000
53	A	479	SER	0	0.038	-0.084	36.840	0.008	0.008	0.000	0.000	0.000	0.000
54	A	479	SER	0	-0.037	0.075	37.429	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	480	GLU	0	0.047	-0.088	38.220	0.003	0.003	0.000	0.000	0.000	0.000
56	A	480	GLU	-1	-0.872	-0.785	37.640	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	481	ARG	0	0.104	-0.063	39.465	0.001	0.001	0.000	0.000	0.000	0.000
58	A	481	ARG	1	0.864	1.052	43.914	0.062	0.062	0.000	0.000	0.000	0.000
59	A	482	LYS	0	-0.002	-0.166	41.227	0.005	0.005	0.000	0.000	0.000	0.000
60	A	482	LYS	1	0.862	1.076	40.382	0.087	0.087	0.000	0.000	0.000	0.000
61	A	483	PRO	0	0.015	-0.090	39.049	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	484	ALA	0	0.114	0.018	36.176	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	484	ALA	0	-0.090	0.095	36.547	0.001	0.001	0.000	0.000	0.000	0.000
64	A	485	LEU	0	-0.012	-0.150	35.124	0.006	0.006	0.000	0.000	0.000	0.000
65	A	485	LEU	0	-0.071	0.104	34.399	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	486	THR	0	0.084	-0.040	34.115	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	486	THR	0	0.005	0.079	34.690	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	487	MET	0	0.072	-0.089	30.051	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	487	MET	0	-0.062	0.101	25.515	0.000	0.000	0.000	0.000	0.000	0.000
70	A	488	GLU	0	0.162	-0.095	30.210	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	488	GLU	-1	-1.008	-0.820	32.338	-0.143	-0.143	0.000	0.000	0.000	0.000
72	A	489	VAL	0	0.094	-0.089	31.962	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	489	VAL	0	-0.120	0.075	35.124	0.002	0.002	0.000	0.000	0.000	0.000
74	A	490	VAL	0	0.046	-0.115	30.832	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	490	VAL	0	-0.070	0.109	29.133	0.001	0.001	0.000	0.000	0.000	0.000
76	A	491	CYS	0	0.118	-0.099	27.968	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	491	CYS	0	-0.125	0.091	27.254	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	492	ALA	0	0.105	-0.081	28.756	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	492	ALA	0	-0.077	0.112	32.536	0.003	0.003	0.000	0.000	0.000	0.000
80	A	493	ARG	0	0.100	-0.071	31.397	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	493	ARG	1	0.773	0.981	32.603	0.119	0.119	0.000	0.000	0.000	0.000
82	A	494	MET	0	0.139	-0.059	27.858	0.006	0.006	0.000	0.000	0.000	0.000
83	A	494	MET	0	-0.168	0.093	25.315	0.002	0.002	0.000	0.000	0.000	0.000
84	A	495	VAL	0	0.009	-0.125	27.057	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	495	VAL	0	-0.077	0.090	25.635	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	496	ASP	0	0.092	-0.103	27.961	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	496	ASP	-1	-1.008	-0.848	32.317	-0.172	-0.172	0.000	0.000	0.000	0.000
88	A	497	SER	0	-0.029	-0.097	30.256	0.008	0.008	0.000	0.000	0.000	0.000
89	A	497	SER	0	-0.080	0.023	30.188	0.006	0.006	0.000	0.000	0.000	0.000
90	A	498	CYS	0	0.005	-0.081	27.439	0.011	0.011	0.000	0.000	0.000	0.000
91	A	498	CYS	0	-0.151	0.065	26.414	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	499	GLN	0	0.104	-0.076	27.206	0.001	0.001	0.000	0.000	0.000	0.000
93	A	499	GLN	0	-0.102	0.078	26.850	0.004	0.004	0.000	0.000	0.000	0.000
94	A	500	THR	0	0.097	-0.042	23.351	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	500	THR	0	-0.040	0.033	22.551	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	501	ALA	0	0.127	-0.067	21.098	0.032	0.032	0.000	0.000	0.000	0.000
97	A	501	ALA	0	-0.084	0.088	20.192	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	502	LEU	0	0.001	-0.115	21.481	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	502	LEU	0	-0.118	0.075	18.405	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	503	SER	0	0.109	-0.062	22.232	0.033	0.033	0.000	0.000	0.000	0.000
101	A	503	SER	0	-0.068	0.033	22.713	0.009	0.009	0.000	0.000	0.000	0.000
102	A	504	PRO	0	0.034	-0.087	24.110	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	505	GLY	0	0.053	0.019	24.621	0.005	0.005	0.000	0.000	0.000	0.000
104	A	506	GLU	0	0.101	-0.039	20.622	0.006	0.006	0.000	0.000	0.000	0.000
105	A	506	GLU	-1	-0.865	-0.735	19.226	-0.475	-0.475	0.000	0.000	0.000	0.000
106	A	507	MET	0	0.099	-0.083	20.576	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	507	MET	0	-0.104	0.117	23.877	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	508	GLU	0	0.142	-0.102	22.838	0.002	0.002	0.000	0.000	0.000	0.000
109	A	508	GLU	-1	-0.969	-0.833	24.263	-0.240	-0.240	0.000	0.000	0.000	0.000
110	A	509	LYS	0	0.184	-0.050	19.657	0.028	0.028	0.000	0.000	0.000	0.000
111	A	509	LYS	1	0.751	1.016	18.721	0.303	0.303	0.000	0.000	0.000	0.000
112	A	510	HIS	0	-0.070	-0.144	18.855	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	510	HIS	0	-0.067	0.073	17.096	-0.059	-0.059	0.000	0.000	0.000	0.000
114	A	511	LEU	0	0.118	-0.087	19.832	0.005	0.005	0.000	0.000	0.000	0.000
115	A	511	LEU	0	-0.108	0.072	23.539	0.005	0.005	0.000	0.000	0.000	0.000
116	A	512	VAL	0	0.055	-0.112	22.306	0.026	0.026	0.000	0.000	0.000	0.000
117	A	512	VAL	0	-0.076	0.105	21.000	0.002	0.002	0.000	0.000	0.000	0.000
118	A	513	LEU	0	0.116	-0.062	18.042	0.035	0.035	0.000	0.000	0.000	0.000
119	A	513	LEU	0	-0.098	0.078	15.463	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	514	LEU	0	0.162	-0.066	19.290	0.022	0.022	0.000	0.000	0.000	0.000
121	A	514	LEU	0	-0.147	0.080	21.415	0.001	0.001	0.000	0.000	0.000	0.000
122	A	515	ALA	0	0.055	-0.109	21.677	0.021	0.021	0.000	0.000	0.000	0.000
123	A	515	ALA	0	-0.087	0.075	24.255	0.000	0.000	0.000	0.000	0.000	0.000
124	A	516	GLU	0	0.021	-0.141	20.444	0.027	0.027	0.000	0.000	0.000	0.000
125	A	516	GLU	-1	-0.982	-0.856	18.388	-0.214	-0.214	0.000	0.000	0.000	0.000
126	A	517	LEU	0	0.035	-0.072	19.899	0.030	0.030	0.000	0.000	0.000	0.000
127	A	517	LEU	0	-0.092	0.086	16.575	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	518	LEU	0	-0.010	-0.116	20.885	0.026	0.026	0.000	0.000	0.000	0.000
129	A	518	LEU	0	-0.107	0.061	22.623	0.000	0.000	0.000	0.000	0.000	0.000
130	A	519	PRO	0	0.113	-0.061	23.918	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	520	ASP	0	0.052	-0.030	26.714	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	520	ASP	-1	-0.991	-0.860	28.747	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	521	TRP	0	0.009	-0.077	28.284	0.006	0.006	0.000	0.000	0.000	0.000
134	A	521	TRP	0	-0.134	0.046	25.716	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	522	LEU	0	0.164	-0.094	27.396	0.006	0.006	0.000	0.000	0.000	0.000
136	A	522	LEU	0	-0.173	0.102	25.070	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	523	SER	0	0.111	-0.064	28.098	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	523	SER	0	-0.072	0.069	31.776	0.002	0.002	0.000	0.000	0.000	0.000
139	A	524	LEU	0	0.064	-0.123	29.180	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	524	LEU	0	-0.076	0.112	26.081	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	525	HIS	0	0.102	-0.080	30.502	0.005	0.005	0.000	0.000	0.000	0.000
142	A	525	HIS	0	-0.094	0.082	34.527	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	526	ARG	0	0.083	-0.085	33.590	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	526	ARG	1	0.895	1.074	27.613	0.109	0.109	0.000	0.000	0.000	0.000
145	A	527	ILE	0	0.053	-0.098	34.410	0.007	0.007	0.000	0.000	0.000	0.000
146	A	527	ILE	0	-0.083	0.094	37.542	0.001	0.001	0.000	0.000	0.000	0.000
147	A	528	ARG	0	0.113	-0.020	38.050	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	528	ARG	1	0.838	1.008	40.226	0.064	0.064	0.000	0.000	0.000	0.000
149	A	529	THR	0	0.033	-0.102	36.033	0.000	0.000	0.000	0.000	0.000	0.000
150	A	529	THR	0	-0.005	0.081	36.496	0.002	0.002	0.000	0.000	0.000	0.000
151	A	530	ASP	0	0.119	-0.110	35.129	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	530	ASP	-1	-0.917	-0.796	36.388	-0.096	-0.096	0.000	0.000	0.000	0.000
153	A	531	THR	0	0.001	-0.079	31.618	0.008	0.008	0.000	0.000	0.000	0.000
154	A	531	THR	0	-0.014	0.091	29.798	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	532	TYR	0	0.042	-0.109	32.954	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	532	TYR	0	-0.183	0.043	35.644	0.002	0.002	0.000	0.000	0.000	0.000
157	A	533	VAL	0	0.119	-0.102	31.297	0.004	0.004	0.000	0.000	0.000	0.000
158	A	533	VAL	0	-0.057	0.114	29.682	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	534	LYS	0	0.124	-0.053	32.096	0.001	0.001	0.000	0.000	0.000	0.000
160	A	534	LYS	1	0.854	1.048	34.198	0.067	0.067	0.000	0.000	0.000	0.000
161	A	535	LEU	0	0.042	-0.122	31.962	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	535	LEU	0	-0.063	0.099	29.944	0.000	0.000	0.000	0.000	0.000	0.000
163	A	536	ASP	0	0.084	-0.115	32.498	0.003	0.003	0.000	0.000	0.000	0.000
164	A	536	ASP	-1	-0.910	-0.781	33.242	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	537	LYS	0	0.020	-0.087	33.837	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	537	LYS	1	0.786	0.983	35.712	0.081	0.081	0.000	0.000	0.000	0.000
167	A	538	ALA	0	0.106	-0.098	36.067	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	538	ALA	0	-0.059	0.118	36.966	0.001	0.001	0.000	0.000	0.000	0.000
169	A	539	VAL	0	-0.003	-0.119	32.535	0.007	0.007	0.000	0.000	0.000	0.000
170	A	539	VAL	0	-0.089	0.096	31.220	0.000	0.000	0.000	0.000	0.000	0.000
171	A	540	ASP	0	0.154	-0.103	32.965	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	540	ASP	-1	-0.919	-0.816	32.961	-0.064	-0.064	0.000	0.000	0.000	0.000
173	A	541	LEU	0	0.101	-0.090	29.418	0.001	0.001	0.000	0.000	0.000	0.000
174	A	541	LEU	0	-0.107	0.088	27.110	0.000	0.000	0.000	0.000	0.000	0.000
175	A	542	ALA	0	0.020	-0.120	28.191	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	542	ALA	0	-0.033	0.132	30.845	0.001	0.001	0.000	0.000	0.000	0.000
177	A	543	GLY	0	0.010	-0.104	28.165	0.002	0.002	0.000	0.000	0.000	0.000
178	A	544	LEU	0	0.008	-0.048	26.814	0.010	0.010	0.000	0.000	0.000	0.000
179	A	544	LEU	0	-0.041	0.128	26.492	0.000	0.000	0.000	0.000	0.000	0.000
180	A	545	THR	0	0.068	-0.053	24.155	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	545	THR	0	-0.070	0.029	23.582	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	546	ALA	0	0.123	-0.062	23.076	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	546	ALA	0	-0.091	0.096	25.816	0.003	0.003	0.000	0.000	0.000	0.000
184	A	547	ARG	0	0.093	-0.081	22.976	0.008	0.008	0.000	0.000	0.000	0.000
185	A	547	ARG	1	0.861	1.052	24.462	0.043	0.043	0.000	0.000	0.000	0.000
186	A	548	LEU	0	0.093	-0.099	20.877	0.016	0.016	0.000	0.000	0.000	0.000
187	A	548	LEU	0	-0.111	0.098	19.278	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	549	ALA	0	0.095	-0.084	18.708	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	549	ALA	0	-0.068	0.103	19.936	0.002	0.002	0.000	0.000	0.000	0.000
190	A	550	HIS	0	0.103	-0.077	18.069	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	550	HIS	0	-0.171	0.041	21.317	0.021	0.021	0.000	0.000	0.000	0.000
192	A	551	HIS	0	0.071	-0.079	18.311	0.035	0.035	0.000	0.000	0.000	0.000
193	A	551	HIS	0	-0.088	0.089	18.586	0.012	0.012	0.000	0.000	0.000	0.000
194	A	552	VAL	0	0.146	-0.079	14.816	0.038	0.038	0.000	0.000	0.000	0.000
195	A	552	VAL	0	-0.112	0.087	13.350	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	553	HIS	0	0.095	-0.075	13.553	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	553	HIS	0	-0.116	0.064	15.970	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	554	ALA	0	0.084	-0.107	14.175	0.065	0.065	0.000	0.000	0.000	0.000
199	A	554	ALA	0	-0.088	0.100	17.212	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	555	GLU	0	-0.045	-0.148	12.325	0.101	0.101	0.000	0.000	0.000	0.000
201	A	555	GLU	-1	-0.813	-0.744	11.377	-0.266	-0.266	0.000	0.000	0.000	0.000
202	A	556	GLY	0	-0.028	-0.084	10.874	0.113	0.113	0.000	0.000	0.000	0.000
203	A	557	LEU	0	-0.102	-0.064	6.755	0.276	0.276	0.000	0.000	0.000	0.000
204	A	557	LEU	0	0.038	0.037	3.430	0.011	-0.196	0.006	0.351	-0.150	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:452:ARG)