FMO DATABASE

FMODB ID: 4L7GN

Calculation Name: 3A4C-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

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

Total energy (hartree)

FMO2-HF: Electronic energy	-829697.486782
FMO2-HF: Nuclear repulsion	786805.513983
FMO2-HF: Total energy	-42891.972798
FMO2-MP2: Total energy	-43014.444963

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: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.
-7.466	-4.858	0.008	-1.23	-1.383	0.005

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 : 0.205 / q_NPA : 0.012

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	-0.084	0.069	4.335	-0.102	0.166	0.001	-0.130	-0.139	0.000
5	A	454	PRO	0	0.087	-0.076	3.805	-2.645	-1.284	-0.013	-0.841	-0.506	0.006
6	A	455	GLU	0	0.144	-0.033	6.816	-0.338	-0.338	0.000	0.000	0.000	0.000
7	A	455	GLU	-1	-1.001	-0.815	7.974	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	456	GLN	0	0.096	-0.107	4.955	0.210	0.257	-0.002	-0.003	-0.041	0.000
9	A	456	GLN	0	-0.036	0.117	3.441	-0.304	0.369	0.024	-0.206	-0.490	-0.001
10	A	457	GLU	0	0.110	-0.110	5.308	-0.072	-0.063	-0.002	-0.007	0.000	0.000
11	A	457	GLU	-1	-0.969	-0.830	4.561	-5.479	-5.403	-0.001	-0.014	-0.061	0.000
12	A	458	LEU	0	0.104	-0.108	5.771	0.387	0.425	-0.002	0.000	-0.037	0.000
13	A	458	LEU	0	-0.148	0.092	10.061	0.081	0.081	0.000	0.000	0.000	0.000
14	A	459	ARG	0	0.068	-0.122	8.942	0.189	0.189	0.000	0.000	0.000	0.000
15	A	459	ARG	1	0.726	0.979	8.991	0.514	0.514	0.000	0.000	0.000	0.000
16	A	460	LEU	0	0.081	-0.107	7.841	0.457	0.457	0.000	0.000	0.000	0.000
17	A	460	LEU	0	-0.044	0.135	6.483	-0.153	-0.153	0.000	0.000	0.000	0.000
18	A	461	GLN	0	0.140	-0.072	9.116	0.198	0.198	0.000	0.000	0.000	0.000
19	A	461	GLN	0	-0.119	0.067	9.449	0.287	0.287	0.000	0.000	0.000	0.000
20	A	462	ARG	0	0.029	-0.095	11.274	0.152	0.152	0.000	0.000	0.000	0.000
21	A	462	ARG	1	0.847	1.034	13.376	0.675	0.675	0.000	0.000	0.000	0.000
22	A	463	LEU	0	0.070	-0.116	12.606	0.141	0.141	0.000	0.000	0.000	0.000
23	A	463	LEU	0	-0.079	0.108	11.208	0.007	0.007	0.000	0.000	0.000	0.000
24	A	464	GLU	0	0.074	-0.140	13.110	0.153	0.153	0.000	0.000	0.000	0.000
25	A	464	GLU	-1	-1.003	-0.805	11.273	-1.432	-1.432	0.000	0.000	0.000	0.000
26	A	465	ARG	0	0.075	-0.116	14.620	0.069	0.069	0.000	0.000	0.000	0.000
27	A	465	ARG	1	0.843	1.047	14.742	0.796	0.796	0.000	0.000	0.000	0.000
28	A	466	LEU	0	0.004	-0.141	17.264	0.066	0.066	0.000	0.000	0.000	0.000
29	A	466	LEU	0	-0.096	0.130	16.987	0.009	0.009	0.000	0.000	0.000	0.000
30	A	467	PRO	0	0.029	-0.090	18.192	0.064	0.064	0.000	0.000	0.000	0.000
31	A	468	GLU	0	0.052	-0.050	21.101	0.050	0.050	0.000	0.000	0.000	0.000
32	A	468	GLU	-1	-0.966	-0.808	21.704	-0.428	-0.428	0.000	0.000	0.000	0.000
33	A	469	LEU	0	0.044	-0.132	21.806	0.041	0.041	0.000	0.000	0.000	0.000
34	A	469	LEU	0	-0.057	0.125	20.084	0.000	0.000	0.000	0.000	0.000	0.000
35	A	470	ALA	0	0.169	-0.102	23.173	0.030	0.030	0.000	0.000	0.000	0.000
36	A	470	ALA	0	-0.069	0.134	23.568	0.002	0.002	0.000	0.000	0.000	0.000
37	A	471	ARG	0	0.087	-0.096	24.979	0.031	0.031	0.000	0.000	0.000	0.000
38	A	471	ARG	1	0.877	1.073	26.802	0.248	0.248	0.000	0.000	0.000	0.000
39	A	472	VAL	0	0.020	-0.143	26.588	0.027	0.027	0.000	0.000	0.000	0.000
40	A	472	VAL	0	-0.058	0.126	26.311	0.000	0.000	0.000	0.000	0.000	0.000
41	A	473	LEU	0	0.131	-0.109	27.137	0.019	0.019	0.000	0.000	0.000	0.000
42	A	473	LEU	0	-0.104	0.118	26.614	0.000	0.000	0.000	0.000	0.000	0.000
43	A	474	ARG	0	0.102	-0.096	28.738	0.018	0.018	0.000	0.000	0.000	0.000
44	A	474	ARG	1	0.793	1.035	29.992	0.177	0.177	0.000	0.000	0.000	0.000
45	A	475	ASN	0	0.038	-0.098	31.023	0.017	0.017	0.000	0.000	0.000	0.000
46	A	475	ASN	0	-0.035	0.106	31.658	0.003	0.003	0.000	0.000	0.000	0.000
47	A	476	VAL	0	0.105	-0.089	31.943	0.013	0.013	0.000	0.000	0.000	0.000
48	A	476	VAL	0	-0.068	0.115	31.253	0.001	0.001	0.000	0.000	0.000	0.000
49	A	477	PHE	0	0.108	-0.095	33.184	0.010	0.010	0.000	0.000	0.000	0.000
50	A	477	PHE	0	-0.147	0.077	31.572	0.000	0.000	0.000	0.000	0.000	0.000
51	A	478	VAL	0	0.018	-0.126	35.038	0.012	0.012	0.000	0.000	0.000	0.000
52	A	478	VAL	0	-0.107	0.092	35.288	0.000	0.000	0.000	0.000	0.000	0.000
53	A	479	SER	0	0.033	-0.083	36.790	0.009	0.009	0.000	0.000	0.000	0.000
54	A	479	SER	0	-0.045	0.064	37.299	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	480	GLU	0	0.039	-0.091	38.169	0.005	0.005	0.000	0.000	0.000	0.000
56	A	480	GLU	-1	-0.870	-0.784	37.615	-0.112	-0.112	0.000	0.000	0.000	0.000
57	A	481	ARG	0	0.085	-0.078	39.411	0.000	0.000	0.000	0.000	0.000	0.000
58	A	481	ARG	1	0.864	1.059	43.842	0.082	0.082	0.000	0.000	0.000	0.000
59	A	482	LYS	0	-0.009	-0.151	41.240	0.005	0.005	0.000	0.000	0.000	0.000
60	A	482	LYS	1	0.858	1.067	40.367	0.097	0.097	0.000	0.000	0.000	0.000
61	A	483	PRO	0	0.034	-0.087	38.996	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	484	ALA	0	0.105	0.010	36.107	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	484	ALA	0	-0.079	0.092	36.443	0.002	0.002	0.000	0.000	0.000	0.000
64	A	485	LEU	0	-0.031	-0.154	35.057	0.008	0.008	0.000	0.000	0.000	0.000
65	A	485	LEU	0	-0.054	0.116	34.300	0.000	0.000	0.000	0.000	0.000	0.000
66	A	486	THR	0	0.088	-0.046	34.049	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	486	THR	0	0.010	0.080	34.733	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	487	MET	0	0.079	-0.111	29.989	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	487	MET	0	-0.076	0.142	25.437	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	488	GLU	0	0.181	-0.103	30.153	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	488	GLU	-1	-1.015	-0.819	32.466	-0.128	-0.128	0.000	0.000	0.000	0.000
72	A	489	VAL	0	0.074	-0.095	31.912	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	489	VAL	0	-0.121	0.076	34.989	0.002	0.002	0.000	0.000	0.000	0.000
74	A	490	VAL	0	0.032	-0.128	30.721	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	490	VAL	0	-0.068	0.109	28.914	0.000	0.000	0.000	0.000	0.000	0.000
76	A	491	CYS	0	0.099	-0.099	27.917	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	491	CYS	0	-0.111	0.110	27.049	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	492	ALA	0	0.144	-0.081	28.707	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	492	ALA	0	-0.075	0.121	32.526	0.003	0.003	0.000	0.000	0.000	0.000
80	A	493	ARG	0	0.103	-0.072	31.355	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	493	ARG	1	0.793	1.003	32.545	0.141	0.141	0.000	0.000	0.000	0.000
82	A	494	MET	0	0.111	-0.080	27.786	0.003	0.003	0.000	0.000	0.000	0.000
83	A	494	MET	0	-0.154	0.076	25.060	0.002	0.002	0.000	0.000	0.000	0.000
84	A	495	VAL	0	0.023	-0.118	27.009	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	495	VAL	0	-0.094	0.096	25.662	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	496	ASP	0	0.140	-0.126	27.928	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	496	ASP	-1	-1.011	-0.830	32.133	-0.192	-0.192	0.000	0.000	0.000	0.000
88	A	497	SER	0	-0.064	-0.088	30.237	0.008	0.008	0.000	0.000	0.000	0.000
89	A	497	SER	0	-0.091	0.031	30.223	0.005	0.005	0.000	0.000	0.000	0.000
90	A	498	CYS	0	0.010	-0.086	27.419	0.007	0.007	0.000	0.000	0.000	0.000
91	A	498	CYS	0	-0.147	0.068	26.243	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	499	GLN	0	0.111	-0.087	27.193	0.008	0.008	0.000	0.000	0.000	0.000
93	A	499	GLN	0	-0.097	0.083	26.799	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	500	THR	0	0.090	-0.066	23.333	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	500	THR	0	-0.031	0.062	22.606	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	501	ALA	0	0.126	-0.065	21.099	0.040	0.040	0.000	0.000	0.000	0.000
97	A	501	ALA	0	-0.086	0.090	20.179	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	502	LEU	0	0.011	-0.119	21.473	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	502	LEU	0	-0.133	0.075	18.377	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	503	SER	0	0.084	-0.063	22.207	0.029	0.029	0.000	0.000	0.000	0.000
101	A	503	SER	0	-0.028	0.079	22.727	0.012	0.012	0.000	0.000	0.000	0.000
102	A	504	PRO	0	0.038	-0.078	24.074	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	505	GLY	0	0.067	0.027	24.580	0.003	0.003	0.000	0.000	0.000	0.000
104	A	506	GLU	0	0.058	-0.048	20.577	0.012	0.012	0.000	0.000	0.000	0.000
105	A	506	GLU	-1	-0.906	-0.798	19.431	-0.457	-0.457	0.000	0.000	0.000	0.000
106	A	507	MET	0	0.125	-0.088	20.528	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	507	MET	0	-0.094	0.123	23.833	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	508	GLU	0	0.161	-0.122	22.783	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	508	GLU	-1	-0.994	-0.844	24.245	-0.184	-0.184	0.000	0.000	0.000	0.000
110	A	509	LYS	0	0.062	-0.087	19.501	0.023	0.023	0.000	0.000	0.000	0.000
111	A	509	LYS	1	0.838	1.041	18.086	0.306	0.306	0.000	0.000	0.000	0.000
112	A	510	HIS	0	0.015	-0.108	18.788	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	510	HIS	0	-0.067	0.083	17.085	-0.077	-0.077	0.000	0.000	0.000	0.000
114	A	511	LEU	0	0.079	-0.109	19.772	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	511	LEU	0	-0.079	0.078	23.627	0.006	0.006	0.000	0.000	0.000	0.000
116	A	512	VAL	0	0.052	-0.114	22.189	0.017	0.017	0.000	0.000	0.000	0.000
117	A	512	VAL	0	-0.064	0.123	20.787	0.003	0.003	0.000	0.000	0.000	0.000
118	A	513	LEU	0	0.101	-0.079	18.015	0.037	0.037	0.000	0.000	0.000	0.000
119	A	513	LEU	0	-0.091	0.089	15.165	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	514	LEU	0	0.127	-0.098	19.216	0.008	0.008	0.000	0.000	0.000	0.000
121	A	514	LEU	0	-0.140	0.091	20.949	0.001	0.001	0.000	0.000	0.000	0.000
122	A	515	ALA	0	0.060	-0.087	21.605	0.011	0.011	0.000	0.000	0.000	0.000
123	A	515	ALA	0	-0.069	0.080	24.210	0.003	0.003	0.000	0.000	0.000	0.000
124	A	516	GLU	0	0.049	-0.131	20.513	0.027	0.027	0.000	0.000	0.000	0.000
125	A	516	GLU	-1	-1.014	-0.849	18.905	-0.209	-0.209	0.000	0.000	0.000	0.000
126	A	517	LEU	0	0.043	-0.097	19.896	0.032	0.032	0.000	0.000	0.000	0.000
127	A	517	LEU	0	-0.098	0.087	16.638	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	518	LEU	0	-0.017	-0.119	20.804	0.017	0.017	0.000	0.000	0.000	0.000
129	A	518	LEU	0	-0.109	0.066	22.557	0.000	0.000	0.000	0.000	0.000	0.000
130	A	519	PRO	0	0.100	-0.062	23.949	0.001	0.001	0.000	0.000	0.000	0.000
131	A	520	ASP	0	0.115	-0.013	26.722	0.006	0.006	0.000	0.000	0.000	0.000
132	A	520	ASP	-1	-1.029	-0.849	29.039	-0.085	-0.085	0.000	0.000	0.000	0.000
133	A	521	TRP	0	0.020	-0.095	28.212	0.008	0.008	0.000	0.000	0.000	0.000
134	A	521	TRP	0	-0.142	0.041	25.516	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	522	LEU	0	0.148	-0.116	27.344	0.010	0.010	0.000	0.000	0.000	0.000
136	A	522	LEU	0	-0.153	0.108	25.158	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	523	SER	0	0.061	-0.056	28.018	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	523	SER	0	-0.053	0.072	31.564	0.005	0.005	0.000	0.000	0.000	0.000
139	A	524	LEU	0	0.098	-0.144	29.228	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	524	LEU	0	-0.077	0.134	25.963	0.000	0.000	0.000	0.000	0.000	0.000
141	A	525	HIS	0	0.102	-0.065	30.494	0.008	0.008	0.000	0.000	0.000	0.000
142	A	525	HIS	0	-0.109	0.068	34.523	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	526	ARG	0	0.079	-0.095	33.589	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	526	ARG	1	0.891	1.083	27.953	0.077	0.077	0.000	0.000	0.000	0.000
145	A	527	ILE	0	0.076	-0.099	34.405	0.008	0.008	0.000	0.000	0.000	0.000
146	A	527	ILE	0	-0.086	0.096	37.466	0.000	0.000	0.000	0.000	0.000	0.000
147	A	528	ARG	0	0.091	-0.033	38.045	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	528	ARG	1	0.834	1.015	40.121	0.049	0.049	0.000	0.000	0.000	0.000
149	A	529	THR	0	0.029	-0.097	36.013	0.001	0.001	0.000	0.000	0.000	0.000
150	A	529	THR	0	-0.011	0.081	36.237	0.002	0.002	0.000	0.000	0.000	0.000
151	A	530	ASP	0	0.116	-0.090	35.121	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	530	ASP	-1	-0.996	-0.842	36.307	-0.089	-0.089	0.000	0.000	0.000	0.000
153	A	531	THR	0	0.015	-0.114	31.574	0.009	0.009	0.000	0.000	0.000	0.000
154	A	531	THR	0	-0.010	0.109	29.821	0.000	0.000	0.000	0.000	0.000	0.000
155	A	532	TYR	0	0.066	-0.105	32.886	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	532	TYR	0	-0.129	0.078	35.549	0.001	0.001	0.000	0.000	0.000	0.000
157	A	533	VAL	0	0.117	-0.104	31.153	0.006	0.006	0.000	0.000	0.000	0.000
158	A	533	VAL	0	-0.048	0.128	29.493	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	534	LYS	0	0.109	-0.070	32.026	0.001	0.001	0.000	0.000	0.000	0.000
160	A	534	LYS	1	0.859	1.048	34.077	0.085	0.085	0.000	0.000	0.000	0.000
161	A	535	LEU	0	0.052	-0.116	31.913	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	535	LEU	0	-0.072	0.105	29.507	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	536	ASP	0	0.099	-0.128	32.424	0.007	0.007	0.000	0.000	0.000	0.000
164	A	536	ASP	-1	-0.910	-0.771	32.971	-0.094	-0.094	0.000	0.000	0.000	0.000
165	A	537	LYS	0	0.023	-0.104	33.767	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	537	LYS	1	0.822	1.019	35.696	0.120	0.120	0.000	0.000	0.000	0.000
167	A	538	ALA	0	0.105	-0.108	35.999	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	538	ALA	0	-0.064	0.128	36.870	0.002	0.002	0.000	0.000	0.000	0.000
169	A	539	VAL	0	-0.008	-0.135	32.403	0.007	0.007	0.000	0.000	0.000	0.000
170	A	539	VAL	0	-0.077	0.095	30.909	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	540	ASP	0	0.143	-0.104	32.905	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	540	ASP	-1	-0.928	-0.824	32.757	-0.146	-0.146	0.000	0.000	0.000	0.000
173	A	541	LEU	0	0.094	-0.095	29.343	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	541	LEU	0	-0.112	0.085	27.325	0.002	0.002	0.000	0.000	0.000	0.000
175	A	542	ALA	0	0.037	-0.114	28.137	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	542	ALA	0	-0.040	0.145	30.783	0.002	0.002	0.000	0.000	0.000	0.000
177	A	543	GLY	0	-0.001	-0.107	28.111	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	544	LEU	0	0.022	-0.078	26.771	0.001	0.001	0.000	0.000	0.000	0.000
179	A	544	LEU	0	-0.029	0.158	26.360	0.000	0.000	0.000	0.000	0.000	0.000
180	A	545	THR	0	0.053	-0.045	24.104	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	545	THR	0	-0.077	0.031	23.577	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	546	ALA	0	0.134	-0.078	23.021	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	546	ALA	0	-0.090	0.108	25.685	0.005	0.005	0.000	0.000	0.000	0.000
184	A	547	ARG	0	0.076	-0.090	22.917	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	547	ARG	1	0.863	1.057	24.335	0.146	0.146	0.000	0.000	0.000	0.000
186	A	548	LEU	0	0.116	-0.099	20.806	0.008	0.008	0.000	0.000	0.000	0.000
187	A	548	LEU	0	-0.127	0.106	18.997	0.001	0.001	0.000	0.000	0.000	0.000
188	A	549	ALA	0	0.097	-0.093	18.657	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	549	ALA	0	-0.058	0.109	19.848	0.003	0.003	0.000	0.000	0.000	0.000
190	A	550	HIS	0	0.100	-0.081	18.011	-0.042	-0.042	0.000	0.000	0.000	0.000
191	A	550	HIS	0	-0.152	0.058	21.374	0.018	0.018	0.000	0.000	0.000	0.000
192	A	551	HIS	0	0.064	-0.092	18.245	0.008	0.008	0.000	0.000	0.000	0.000
193	A	551	HIS	0	-0.081	0.081	18.426	0.004	0.004	0.000	0.000	0.000	0.000
194	A	552	VAL	0	0.129	-0.074	14.746	0.031	0.031	0.000	0.000	0.000	0.000
195	A	552	VAL	0	-0.109	0.093	13.249	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	553	HIS	0	0.092	-0.077	13.486	-0.076	-0.076	0.000	0.000	0.000	0.000
197	A	553	HIS	0	-0.105	0.065	15.668	-0.041	-0.041	0.000	0.000	0.000	0.000
198	A	554	ALA	0	0.080	-0.110	14.115	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	554	ALA	0	-0.085	0.109	17.239	0.011	0.011	0.000	0.000	0.000	0.000
200	A	555	GLU	0	-0.033	-0.153	12.406	0.112	0.112	0.000	0.000	0.000	0.000
201	A	555	GLU	-1	-0.841	-0.735	11.532	-0.445	-0.445	0.000	0.000	0.000	0.000
202	A	556	GLY	0	-0.026	-0.095	10.893	0.089	0.089	0.000	0.000	0.000	0.000
203	A	557	LEU	0	-0.096	-0.064	6.813	0.224	0.224	0.000	0.000	0.000	0.000
204	A	557	LEU	0	0.011	0.037	4.194	-0.751	-0.615	0.003	-0.029	-0.109	0.000

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