FMO DATABASE

FMODB ID: RL7R8

Calculation Name: 4X1E-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4X1E

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACU2

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2131824.194905
FMO2-HF: Nuclear repulsion	2054856.691307
FMO2-HF: Total energy	-76967.503598
FMO2-MP2: Total energy	-77194.736493

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:14:ARG)

Summations of interaction energy for fragment #1(A:14: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.
74.711	80.315	3.778	-2.955	-6.425	-0.028

Interaction energy analysis for fragmet #1(A:14:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.863 / q_NPA : 1.925

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	16	VAL	0	0.044	0.032	2.652	3.090	6.149	0.511	-1.215	-2.354	-0.010
4	A	17	SER	0	0.035	-0.004	2.288	-3.638	-1.710	3.263	-1.613	-3.578	-0.018
5	A	18	ALA	0	-0.020	0.004	3.716	9.422	9.896	0.005	-0.120	-0.359	0.000
6	A	19	LYS	1	0.976	0.984	5.261	62.939	63.082	-0.001	-0.007	-0.134	0.000
7	A	20	LYS	1	0.961	0.987	6.708	58.864	58.864	0.000	0.000	0.000	0.000
8	A	21	LYS	1	0.967	0.986	6.415	65.636	65.636	0.000	0.000	0.000	0.000
9	A	22	ALA	0	0.025	0.025	9.278	4.255	4.255	0.000	0.000	0.000	0.000
10	A	23	ILE	0	0.001	-0.004	10.837	3.192	3.192	0.000	0.000	0.000	0.000
11	A	24	LEU	0	-0.014	-0.010	11.122	2.454	2.454	0.000	0.000	0.000	0.000
12	A	25	SER	0	0.004	0.014	13.417	2.051	2.051	0.000	0.000	0.000	0.000
13	A	26	ALA	0	0.055	0.033	15.085	2.155	2.155	0.000	0.000	0.000	0.000
14	A	27	ALA	0	-0.018	-0.003	16.653	2.179	2.179	0.000	0.000	0.000	0.000
15	A	28	LEU	0	0.017	0.019	17.836	1.684	1.684	0.000	0.000	0.000	0.000
16	A	29	ASP	-1	-0.831	-0.910	18.564	-28.706	-28.706	0.000	0.000	0.000	0.000
17	A	30	THR	0	-0.050	-0.049	20.771	1.588	1.588	0.000	0.000	0.000	0.000
18	A	31	PHE	0	-0.020	-0.020	20.249	1.233	1.233	0.000	0.000	0.000	0.000
19	A	32	SER	0	-0.001	0.015	23.354	1.357	1.357	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.008	0.009	25.275	0.506	0.506	0.000	0.000	0.000	0.000
21	A	34	PHE	0	-0.038	-0.033	26.109	0.983	0.983	0.000	0.000	0.000	0.000
22	A	35	GLY	0	0.073	0.038	27.647	0.693	0.693	0.000	0.000	0.000	0.000
23	A	36	PHE	0	0.007	0.010	24.717	-0.515	-0.515	0.000	0.000	0.000	0.000
24	A	37	HIS	0	0.018	0.000	27.248	-0.741	-0.741	0.000	0.000	0.000	0.000
25	A	38	GLY	0	0.020	0.019	29.845	0.043	0.043	0.000	0.000	0.000	0.000
26	A	39	THR	0	-0.007	0.004	23.083	-0.324	-0.324	0.000	0.000	0.000	0.000
27	A	40	ARG	1	0.946	0.960	25.101	22.091	22.091	0.000	0.000	0.000	0.000
28	A	41	LEU	0	0.040	0.002	19.871	-0.614	-0.614	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.809	-0.903	20.198	-25.813	-25.813	0.000	0.000	0.000	0.000
30	A	43	GLN	0	0.045	0.030	21.317	-0.488	-0.488	0.000	0.000	0.000	0.000
31	A	44	ILE	0	0.023	0.022	16.777	-0.760	-0.760	0.000	0.000	0.000	0.000
32	A	45	ALA	0	-0.039	-0.031	16.471	-1.908	-1.908	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.950	-0.969	16.884	-27.396	-27.396	0.000	0.000	0.000	0.000
34	A	47	LEU	0	-0.002	0.006	17.872	-1.007	-1.007	0.000	0.000	0.000	0.000
35	A	48	ALA	0	-0.029	-0.011	13.359	-1.379	-1.379	0.000	0.000	0.000	0.000
36	A	49	GLY	0	-0.001	0.017	12.941	-3.378	-3.378	0.000	0.000	0.000	0.000
37	A	50	VAL	0	-0.120	-0.069	11.363	-2.934	-2.934	0.000	0.000	0.000	0.000
38	A	51	SER	0	0.049	0.020	14.486	2.732	2.732	0.000	0.000	0.000	0.000
39	A	52	LYS	1	0.928	0.940	15.761	23.424	23.424	0.000	0.000	0.000	0.000
40	A	53	THR	0	0.026	0.013	17.515	-0.707	-0.707	0.000	0.000	0.000	0.000
41	A	54	ASN	0	-0.011	-0.008	9.870	-1.884	-1.884	0.000	0.000	0.000	0.000
42	A	55	LEU	0	0.019	0.020	12.612	-2.834	-2.834	0.000	0.000	0.000	0.000
43	A	56	LEU	0	-0.004	-0.007	14.571	-0.860	-0.860	0.000	0.000	0.000	0.000
44	A	57	TYR	0	-0.033	-0.007	9.564	-1.577	-1.577	0.000	0.000	0.000	0.000
45	A	58	TYR	0	-0.054	-0.038	6.941	-3.592	-3.592	0.000	0.000	0.000	0.000
46	A	59	PHE	0	0.009	-0.008	11.776	-1.241	-1.241	0.000	0.000	0.000	0.000
47	A	60	PRO	0	0.030	0.017	15.625	1.155	1.155	0.000	0.000	0.000	0.000
48	A	61	SER	0	-0.028	-0.042	18.664	1.053	1.053	0.000	0.000	0.000	0.000
49	A	62	LYS	1	0.857	0.937	20.221	21.353	21.353	0.000	0.000	0.000	0.000
50	A	63	GLU	-1	-0.752	-0.861	21.996	-24.557	-24.557	0.000	0.000	0.000	0.000
51	A	64	ALA	0	-0.008	0.004	18.701	-0.400	-0.400	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.039	-0.027	15.699	-1.230	-1.230	0.000	0.000	0.000	0.000
53	A	66	TYR	0	-0.035	-0.041	18.401	-1.111	-1.111	0.000	0.000	0.000	0.000
54	A	67	ILE	0	0.046	0.021	20.147	-0.200	-0.200	0.000	0.000	0.000	0.000
55	A	68	ALA	0	-0.052	-0.024	15.221	-0.518	-0.518	0.000	0.000	0.000	0.000
56	A	69	VAL	0	-0.028	-0.021	17.127	-1.032	-1.032	0.000	0.000	0.000	0.000
57	A	70	LEU	0	0.029	0.011	18.553	-0.124	-0.124	0.000	0.000	0.000	0.000
58	A	71	ARG	1	0.906	0.967	18.134	28.668	28.668	0.000	0.000	0.000	0.000
59	A	72	GLN	0	0.008	0.000	13.145	-2.642	-2.642	0.000	0.000	0.000	0.000
60	A	73	ILE	0	-0.021	-0.004	17.794	0.222	0.222	0.000	0.000	0.000	0.000
61	A	74	LEU	0	0.026	0.013	21.220	0.869	0.869	0.000	0.000	0.000	0.000
62	A	75	ASP	-1	-0.922	-0.955	17.496	-31.738	-31.738	0.000	0.000	0.000	0.000
63	A	76	ILE	0	-0.073	-0.043	18.026	0.513	0.513	0.000	0.000	0.000	0.000
64	A	77	TRP	0	-0.028	-0.008	21.586	0.873	0.873	0.000	0.000	0.000	0.000
65	A	78	LEU	0	0.006	0.001	23.928	1.039	1.039	0.000	0.000	0.000	0.000
66	A	79	ALA	0	-0.035	-0.011	22.204	0.558	0.558	0.000	0.000	0.000	0.000
67	A	80	PRO	0	0.030	0.011	24.337	0.604	0.604	0.000	0.000	0.000	0.000
68	A	81	LEU	0	0.038	0.024	27.485	0.700	0.700	0.000	0.000	0.000	0.000
69	A	82	LYS	1	0.934	0.963	22.811	26.482	26.482	0.000	0.000	0.000	0.000
70	A	83	ALA	0	0.014	0.020	28.296	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	84	PHE	0	-0.043	-0.019	30.735	0.657	0.657	0.000	0.000	0.000	0.000
72	A	85	ARG	1	0.918	0.954	27.308	21.120	21.120	0.000	0.000	0.000	0.000
73	A	86	GLU	-1	-0.915	-0.971	33.615	-16.409	-16.409	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.931	-0.962	32.447	-18.826	-18.826	0.000	0.000	0.000	0.000
75	A	88	PHE	0	-0.037	-0.017	30.925	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	89	ALA	0	0.008	0.010	36.347	0.377	0.377	0.000	0.000	0.000	0.000
77	A	90	PRO	0	0.026	0.005	38.783	-0.265	-0.265	0.000	0.000	0.000	0.000
78	A	91	LEU	0	0.056	0.016	39.301	-0.306	-0.306	0.000	0.000	0.000	0.000
79	A	92	ALA	0	-0.033	-0.011	36.714	-0.151	-0.151	0.000	0.000	0.000	0.000
80	A	93	ALA	0	0.022	0.013	34.604	-0.461	-0.461	0.000	0.000	0.000	0.000
81	A	94	ILE	0	0.015	0.012	34.567	-0.454	-0.454	0.000	0.000	0.000	0.000
82	A	95	LYS	1	0.931	0.972	35.697	15.817	15.817	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.805	-0.890	29.101	-21.190	-21.190	0.000	0.000	0.000	0.000
84	A	97	TYR	0	-0.037	-0.023	30.762	-0.814	-0.814	0.000	0.000	0.000	0.000
85	A	98	ILE	0	-0.001	-0.008	31.286	-0.405	-0.405	0.000	0.000	0.000	0.000
86	A	99	ARG	1	0.758	0.845	26.781	21.398	21.398	0.000	0.000	0.000	0.000
87	A	100	LEU	0	0.009	0.002	25.423	-0.548	-0.548	0.000	0.000	0.000	0.000
88	A	101	LYS	1	0.876	0.937	26.822	20.131	20.131	0.000	0.000	0.000	0.000
89	A	102	LEU	0	0.017	0.012	28.571	-0.213	-0.213	0.000	0.000	0.000	0.000
90	A	103	GLU	-1	-0.847	-0.897	24.821	-23.156	-23.156	0.000	0.000	0.000	0.000
91	A	104	VAL	0	-0.029	-0.009	23.419	-0.789	-0.789	0.000	0.000	0.000	0.000
92	A	105	SER	0	-0.044	-0.054	24.952	-0.594	-0.594	0.000	0.000	0.000	0.000
93	A	106	ARG	1	0.784	0.867	24.132	23.612	23.612	0.000	0.000	0.000	0.000
94	A	107	ASP	-1	-0.842	-0.883	21.106	-25.624	-25.624	0.000	0.000	0.000	0.000
95	A	108	TYR	0	-0.041	-0.018	17.165	-2.172	-2.172	0.000	0.000	0.000	0.000
96	A	109	PRO	0	0.056	0.029	22.362	0.425	0.425	0.000	0.000	0.000	0.000
97	A	110	GLN	0	-0.026	-0.029	20.925	1.288	1.288	0.000	0.000	0.000	0.000
98	A	111	ALA	0	-0.009	-0.010	21.500	0.170	0.170	0.000	0.000	0.000	0.000
99	A	112	SER	0	-0.010	-0.036	23.441	0.540	0.540	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.925	0.957	27.078	21.005	21.005	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.027	-0.022	22.827	0.481	0.481	0.000	0.000	0.000	0.000
102	A	115	PHE	0	0.033	0.016	26.195	0.410	0.410	0.000	0.000	0.000	0.000
103	A	116	CYS	0	-0.042	-0.022	27.644	0.846	0.846	0.000	0.000	0.000	0.000
104	A	117	MET	0	-0.055	-0.025	28.954	0.504	0.504	0.000	0.000	0.000	0.000
105	A	118	GLU	-1	-0.779	-0.875	27.460	-20.963	-20.963	0.000	0.000	0.000	0.000
106	A	119	MET	0	-0.005	-0.009	29.967	0.415	0.415	0.000	0.000	0.000	0.000
107	A	120	LEU	0	-0.047	-0.020	32.735	0.621	0.621	0.000	0.000	0.000	0.000
108	A	121	ALA	0	-0.063	-0.020	32.320	0.503	0.503	0.000	0.000	0.000	0.000
109	A	122	GLY	0	-0.004	-0.002	34.439	0.201	0.201	0.000	0.000	0.000	0.000
110	A	123	ALA	0	-0.032	-0.017	30.991	0.054	0.054	0.000	0.000	0.000	0.000
111	A	124	PRO	0	-0.042	-0.012	30.461	-0.209	-0.209	0.000	0.000	0.000	0.000
112	A	125	LEU	0	-0.047	-0.039	25.539	-0.215	-0.215	0.000	0.000	0.000	0.000
113	A	126	LEU	0	-0.005	0.000	25.399	-0.793	-0.793	0.000	0.000	0.000	0.000
114	A	127	MET	0	0.037	0.022	27.729	-0.058	-0.058	0.000	0.000	0.000	0.000
115	A	128	ASP	-1	-0.890	-0.935	27.604	-20.207	-20.207	0.000	0.000	0.000	0.000
116	A	129	GLU	-1	-0.874	-0.943	23.014	-25.562	-25.562	0.000	0.000	0.000	0.000
117	A	130	LEU	0	-0.091	-0.049	27.093	0.146	0.146	0.000	0.000	0.000	0.000
118	A	131	THR	0	-0.068	-0.054	30.247	0.460	0.460	0.000	0.000	0.000	0.000
119	A	132	GLY	0	0.031	0.026	28.842	0.456	0.456	0.000	0.000	0.000	0.000
120	A	133	ASP	-1	-0.885	-0.951	24.438	-23.433	-23.433	0.000	0.000	0.000	0.000
121	A	134	LEU	0	-0.048	-0.018	27.699	0.173	0.173	0.000	0.000	0.000	0.000
122	A	135	LYS	1	0.883	0.931	29.083	17.473	17.473	0.000	0.000	0.000	0.000
123	A	136	ALA	0	0.000	0.007	30.017	0.452	0.452	0.000	0.000	0.000	0.000
124	A	137	LEU	0	0.006	0.004	27.096	0.300	0.300	0.000	0.000	0.000	0.000
125	A	138	ILE	0	0.023	0.005	30.858	0.376	0.376	0.000	0.000	0.000	0.000
126	A	139	ASP	-1	-0.824	-0.887	33.719	-16.350	-16.350	0.000	0.000	0.000	0.000
127	A	140	GLU	-1	-0.895	-0.927	30.875	-19.759	-19.759	0.000	0.000	0.000	0.000
128	A	141	LYS	1	0.773	0.874	30.262	20.387	20.387	0.000	0.000	0.000	0.000
129	A	142	SER	0	0.006	-0.019	35.368	0.529	0.529	0.000	0.000	0.000	0.000
130	A	143	ALA	0	-0.017	-0.008	38.418	0.516	0.516	0.000	0.000	0.000	0.000
131	A	144	LEU	0	-0.009	0.012	35.644	0.385	0.385	0.000	0.000	0.000	0.000
132	A	145	ILE	0	0.017	0.003	37.403	0.434	0.434	0.000	0.000	0.000	0.000
133	A	146	ALA	0	0.031	0.015	40.842	0.438	0.438	0.000	0.000	0.000	0.000
134	A	147	GLY	0	0.005	0.007	42.604	0.439	0.439	0.000	0.000	0.000	0.000
135	A	148	TRP	0	-0.005	-0.003	36.801	0.326	0.326	0.000	0.000	0.000	0.000
136	A	149	VAL	0	0.003	0.014	44.149	0.300	0.300	0.000	0.000	0.000	0.000
137	A	150	LYS	1	0.928	0.967	46.902	13.169	13.169	0.000	0.000	0.000	0.000
138	A	151	SER	0	-0.085	-0.059	46.001	0.224	0.224	0.000	0.000	0.000	0.000
139	A	152	GLY	0	0.003	0.000	48.710	0.083	0.083	0.000	0.000	0.000	0.000
140	A	153	LYS	1	0.892	0.949	44.317	13.886	13.886	0.000	0.000	0.000	0.000
141	A	154	LEU	0	-0.010	-0.002	42.147	-0.279	-0.279	0.000	0.000	0.000	0.000
142	A	155	ALA	0	0.034	0.023	46.786	0.271	0.271	0.000	0.000	0.000	0.000
143	A	156	PRO	0	-0.018	-0.021	48.080	-0.244	-0.244	0.000	0.000	0.000	0.000
144	A	157	ILE	0	-0.018	0.001	43.683	0.112	0.112	0.000	0.000	0.000	0.000
145	A	158	ASP	-1	-0.794	-0.898	43.631	-14.456	-14.456	0.000	0.000	0.000	0.000
146	A	159	PRO	0	-0.011	-0.017	40.770	-0.232	-0.232	0.000	0.000	0.000	0.000
147	A	160	GLN	0	0.021	0.029	39.030	-0.179	-0.179	0.000	0.000	0.000	0.000
148	A	161	HIS	0	-0.018	-0.017	39.590	-0.226	-0.226	0.000	0.000	0.000	0.000
149	A	162	LEU	0	0.007	0.011	39.825	-0.156	-0.156	0.000	0.000	0.000	0.000
150	A	163	ILE	0	0.006	0.002	34.609	-0.346	-0.346	0.000	0.000	0.000	0.000
151	A	164	PHE	0	0.022	-0.006	35.456	-0.478	-0.478	0.000	0.000	0.000	0.000
152	A	165	MET	0	0.001	0.013	37.459	-0.100	-0.100	0.000	0.000	0.000	0.000
153	A	166	ILE	0	0.023	0.024	34.196	-0.068	-0.068	0.000	0.000	0.000	0.000
154	A	167	ALA	0	-0.023	0.009	33.179	-0.363	-0.363	0.000	0.000	0.000	0.000
155	A	168	ALA	0	0.024	0.007	33.700	-0.304	-0.304	0.000	0.000	0.000	0.000
156	A	169	SER	0	-0.035	-0.036	35.843	0.051	0.051	0.000	0.000	0.000	0.000
157	A	170	THR	0	-0.039	-0.043	32.100	-0.207	-0.207	0.000	0.000	0.000	0.000
158	A	171	GLN	0	0.068	0.068	30.256	-0.594	-0.594	0.000	0.000	0.000	0.000
159	A	172	HIS	0	0.025	0.025	32.205	-0.361	-0.361	0.000	0.000	0.000	0.000
160	A	173	TYR	0	-0.012	-0.018	32.882	0.131	0.131	0.000	0.000	0.000	0.000
161	A	174	ALA	0	-0.028	0.003	28.580	-0.275	-0.275	0.000	0.000	0.000	0.000
162	A	175	ASP	-1	-0.829	-0.899	30.533	-19.938	-19.938	0.000	0.000	0.000	0.000
163	A	176	PHE	0	-0.040	-0.023	32.098	0.194	0.194	0.000	0.000	0.000	0.000
164	A	177	ALA	0	0.030	0.029	31.695	0.470	0.470	0.000	0.000	0.000	0.000
165	A	178	PRO	0	0.012	-0.006	33.154	0.350	0.350	0.000	0.000	0.000	0.000
166	A	179	GLN	0	0.006	-0.001	35.907	0.134	0.134	0.000	0.000	0.000	0.000
167	A	180	VAL	0	0.019	0.013	36.300	0.417	0.417	0.000	0.000	0.000	0.000
168	A	181	GLU	-1	-0.916	-0.939	34.783	-17.271	-17.271	0.000	0.000	0.000	0.000
169	A	182	ALA	0	-0.053	-0.031	37.976	0.353	0.353	0.000	0.000	0.000	0.000
170	A	183	VAL	0	-0.050	-0.016	41.158	0.431	0.431	0.000	0.000	0.000	0.000
171	A	184	THR	0	-0.074	-0.061	39.346	0.187	0.187	0.000	0.000	0.000	0.000
172	A	185	GLY	0	-0.008	0.009	40.271	0.115	0.115	0.000	0.000	0.000	0.000
173	A	186	ALA	0	-0.001	0.006	36.446	-0.230	-0.230	0.000	0.000	0.000	0.000
174	A	187	THR	0	0.004	-0.003	31.953	-0.366	-0.366	0.000	0.000	0.000	0.000
175	A	188	LEU	0	0.012	-0.005	29.745	0.049	0.049	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.918	0.955	27.246	19.414	19.414	0.000	0.000	0.000	0.000
177	A	190	ASP	-1	-0.840	-0.889	29.475	-17.351	-17.351	0.000	0.000	0.000	0.000
178	A	191	GLU	-1	-0.853	-0.946	30.618	-18.977	-18.977	0.000	0.000	0.000	0.000
179	A	192	VAL	0	-0.016	-0.003	32.267	0.214	0.214	0.000	0.000	0.000	0.000
180	A	193	PHE	0	0.020	0.009	34.565	0.304	0.304	0.000	0.000	0.000	0.000
181	A	194	PHE	0	-0.002	0.002	29.156	0.053	0.053	0.000	0.000	0.000	0.000
182	A	195	ASN	0	-0.026	-0.018	33.265	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	196	GLN	0	-0.015	-0.008	35.343	0.395	0.395	0.000	0.000	0.000	0.000
184	A	197	THR	0	-0.007	0.001	34.717	0.426	0.426	0.000	0.000	0.000	0.000
185	A	198	VAL	0	-0.001	-0.008	32.538	0.188	0.188	0.000	0.000	0.000	0.000
186	A	199	GLU	-1	-0.869	-0.908	35.616	-14.878	-14.878	0.000	0.000	0.000	0.000
187	A	200	ASN	0	-0.053	-0.047	39.122	0.636	0.636	0.000	0.000	0.000	0.000
188	A	201	VAL	0	0.027	0.015	36.687	0.289	0.289	0.000	0.000	0.000	0.000
189	A	202	GLN	0	-0.018	-0.012	36.223	-0.136	-0.136	0.000	0.000	0.000	0.000
190	A	203	ARG	1	0.859	0.912	39.653	14.300	14.300	0.000	0.000	0.000	0.000
191	A	204	ILE	0	0.007	-0.007	42.860	0.358	0.358	0.000	0.000	0.000	0.000
192	A	205	ILE	0	-0.027	-0.011	39.371	0.243	0.243	0.000	0.000	0.000	0.000
193	A	206	ILE	0	-0.072	-0.025	40.446	0.095	0.095	0.000	0.000	0.000	0.000
194	A	207	GLU	-1	-0.883	-0.956	44.158	-13.203	-13.203	0.000	0.000	0.000	0.000
195	A	208	GLY	0	-0.001	0.017	46.679	0.338	0.338	0.000	0.000	0.000	0.000
196	A	209	ILE	0	0.002	-0.020	48.181	0.038	0.038	0.000	0.000	0.000	0.000
197	A	210	ARG	1	0.897	0.959	50.399	11.613	11.613	0.000	0.000	0.000	0.000
198	A	211	PRO	0	-0.017	-0.019	53.047	-0.119	-0.119	0.000	0.000	0.000	0.000
199	A	212	ARG	0	-0.083	-0.012	48.561	1.614	1.614	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ARG)