FMO DATABASE

FMODB ID: J4ZR9

Calculation Name: 2FQ4-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FQ4

Chain ID: A

ChEMBL ID:

UniProt ID: Q81BJ4

Base Structure: X-ray

Registration Date: 2025-10-04

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	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1893920.607946
FMO2-HF: Nuclear repulsion	1823015.875567
FMO2-HF: Total energy	-70904.732379
FMO2-MP2: Total energy	-71117.34516

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:9:ARG)

Summations of interaction energy for fragment #1(A:9: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.
16.69	20.504	0.037	-1.568	-2.281	-0.009

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.860 / q_NPA : 1.924

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	11	ILE	0	0.097	0.039	3.846	-0.521	1.200	-0.006	-0.608	-1.107	0.000
4	A	12	GLU	-1	-0.890	-0.936	4.957	-48.703	-48.488	-0.001	-0.012	-0.201	0.000
6	A	14	GLN	0	-0.030	-0.008	3.671	-7.995	-7.566	0.001	-0.196	-0.233	-0.001
44	A	52	TRP	0	-0.075	-0.041	3.098	-13.975	-12.526	0.043	-0.752	-0.740	-0.008
5	A	13	THR	0	-0.001	-0.011	6.134	6.127	6.127	0.000	0.000	0.000	0.000
7	A	15	LYS	1	1.015	1.004	6.677	50.391	50.391	0.000	0.000	0.000	0.000
8	A	16	ALA	0	0.016	0.027	9.563	4.570	4.570	0.000	0.000	0.000	0.000
9	A	17	ILE	0	-0.006	-0.009	8.259	3.196	3.196	0.000	0.000	0.000	0.000
10	A	18	LEU	0	-0.011	0.004	8.971	2.676	2.676	0.000	0.000	0.000	0.000
11	A	19	SER	0	0.003	-0.005	12.453	3.085	3.085	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.035	0.020	14.866	2.189	2.189	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.083	-0.060	15.127	1.990	1.990	0.000	0.000	0.000	0.000
14	A	22	TYR	0	0.034	0.021	16.971	1.547	1.547	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.839	-0.913	18.799	-28.776	-28.776	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.001	-0.002	19.086	1.353	1.353	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.042	-0.009	21.174	1.135	1.135	0.000	0.000	0.000	0.000
18	A	26	LEU	0	0.003	-0.002	22.881	1.092	1.092	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.838	-0.875	24.099	-23.659	-23.659	0.000	0.000	0.000	0.000
20	A	28	SER	0	-0.096	-0.057	25.043	0.835	0.835	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.082	0.053	26.488	0.639	0.639	0.000	0.000	0.000	0.000
22	A	30	PHE	0	0.021	-0.001	21.248	-0.565	-0.565	0.000	0.000	0.000	0.000
23	A	31	LYS	1	0.899	0.956	24.676	18.824	18.824	0.000	0.000	0.000	0.000
24	A	32	ALA	0	0.027	0.022	26.532	-0.230	-0.230	0.000	0.000	0.000	0.000
25	A	33	VAL	0	0.049	0.048	19.919	-0.401	-0.401	0.000	0.000	0.000	0.000
26	A	34	THR	0	0.010	-0.009	21.569	0.115	0.115	0.000	0.000	0.000	0.000
27	A	35	VAL	0	0.036	0.004	15.590	-0.582	-0.582	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.829	-0.896	17.303	-28.613	-28.613	0.000	0.000	0.000	0.000
29	A	37	LYS	1	0.961	0.983	19.358	22.223	22.223	0.000	0.000	0.000	0.000
30	A	38	ILE	0	0.007	0.008	14.393	-0.501	-0.501	0.000	0.000	0.000	0.000
31	A	39	ALA	0	-0.058	-0.031	14.935	-1.623	-1.623	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.911	-0.954	15.986	-26.352	-26.352	0.000	0.000	0.000	0.000
33	A	41	ARG	1	0.738	0.824	18.136	26.480	26.480	0.000	0.000	0.000	0.000
34	A	42	ALA	0	-0.021	-0.019	12.932	-0.354	-0.354	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.895	0.966	14.274	30.055	30.055	0.000	0.000	0.000	0.000
36	A	44	VAL	0	-0.028	-0.004	10.702	-2.333	-2.333	0.000	0.000	0.000	0.000
37	A	45	SER	0	0.058	0.033	13.289	1.736	1.736	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.922	0.923	13.227	25.626	25.626	0.000	0.000	0.000	0.000
39	A	47	ALA	0	-0.011	-0.003	13.456	-1.256	-1.256	0.000	0.000	0.000	0.000
40	A	48	THR	0	-0.039	-0.029	8.357	-3.857	-3.857	0.000	0.000	0.000	0.000
41	A	49	ILE	0	0.019	0.014	8.647	-4.910	-4.910	0.000	0.000	0.000	0.000
42	A	50	TYR	0	-0.001	-0.011	10.191	-1.443	-1.443	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.889	0.970	5.342	67.937	67.937	0.000	0.000	0.000	0.000
45	A	53	TRP	0	-0.011	-0.022	8.027	-0.540	-0.540	0.000	0.000	0.000	0.000
46	A	54	PRO	0	0.034	0.010	11.771	1.293	1.293	0.000	0.000	0.000	0.000
47	A	55	ASN	0	-0.002	0.000	14.939	2.213	2.213	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.875	0.919	16.173	22.736	22.736	0.000	0.000	0.000	0.000
49	A	57	ALA	0	0.025	0.027	17.869	-0.362	-0.362	0.000	0.000	0.000	0.000
50	A	58	ALA	0	-0.005	0.012	14.235	-0.531	-0.531	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.011	-0.010	12.067	-1.300	-1.300	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.004	0.002	13.986	-0.600	-0.600	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.011	0.020	17.154	1.011	1.011	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.770	-0.863	11.448	-42.804	-42.804	0.000	0.000	0.000	0.000
55	A	63	GLY	0	-0.006	-0.015	13.878	-0.882	-0.882	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.022	-0.020	14.933	0.382	0.382	0.000	0.000	0.000	0.000
57	A	65	LEU	0	-0.047	-0.034	15.423	0.744	0.744	0.000	0.000	0.000	0.000
58	A	66	SER	0	-0.088	-0.028	11.955	-0.223	-0.223	0.000	0.000	0.000	0.000
59	A	67	ALA	0	-0.011	0.000	14.401	0.109	0.109	0.000	0.000	0.000	0.000
60	A	68	ALA	0	0.020	0.024	17.459	1.384	1.384	0.000	0.000	0.000	0.000
61	A	69	ALA	0	0.016	0.013	19.115	-1.028	-1.028	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.006	0.002	19.941	0.882	0.882	0.000	0.000	0.000	0.000
63	A	71	ARG	1	0.906	0.961	17.355	30.899	30.899	0.000	0.000	0.000	0.000
64	A	72	LEU	0	0.031	0.025	20.849	0.038	0.038	0.000	0.000	0.000	0.000
65	A	73	PRO	0	0.020	0.004	23.895	-0.678	-0.678	0.000	0.000	0.000	0.000
66	A	74	VAL	0	-0.021	-0.009	24.754	0.300	0.300	0.000	0.000	0.000	0.000
67	A	75	PRO	0	-0.013	0.015	27.332	0.007	0.007	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.862	-0.942	31.106	-18.670	-18.670	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.045	-0.050	33.388	0.398	0.398	0.000	0.000	0.000	0.000
70	A	78	GLY	0	-0.004	0.004	36.738	0.432	0.432	0.000	0.000	0.000	0.000
71	A	79	SER	0	-0.018	-0.008	38.269	0.400	0.400	0.000	0.000	0.000	0.000
72	A	80	ALA	0	0.045	0.005	37.055	-0.356	-0.356	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.027	0.026	37.403	-0.321	-0.321	0.000	0.000	0.000	0.000
74	A	82	ASN	0	0.036	0.006	38.401	-0.105	-0.105	0.000	0.000	0.000	0.000
75	A	83	ASP	-1	-0.835	-0.890	33.742	-17.957	-17.957	0.000	0.000	0.000	0.000
76	A	84	ILE	0	-0.005	-0.014	33.149	-0.623	-0.623	0.000	0.000	0.000	0.000
77	A	85	LEU	0	0.035	0.040	34.465	-0.301	-0.301	0.000	0.000	0.000	0.000
78	A	86	ILE	0	0.011	0.016	31.550	-0.257	-0.257	0.000	0.000	0.000	0.000
79	A	87	HIS	0	0.005	0.025	27.182	-0.208	-0.208	0.000	0.000	0.000	0.000
80	A	88	ALA	0	0.035	0.017	30.520	-0.473	-0.473	0.000	0.000	0.000	0.000
81	A	89	THR	0	-0.002	-0.009	32.900	0.090	0.090	0.000	0.000	0.000	0.000
82	A	90	SER	0	-0.042	-0.026	28.645	-0.466	-0.466	0.000	0.000	0.000	0.000
83	A	91	LEU	0	-0.022	-0.014	27.327	-0.542	-0.542	0.000	0.000	0.000	0.000
84	A	92	ALA	0	0.027	0.011	29.374	-0.209	-0.209	0.000	0.000	0.000	0.000
85	A	93	ASN	0	-0.039	-0.041	30.975	-0.118	-0.118	0.000	0.000	0.000	0.000
86	A	94	PHE	0	0.000	0.008	23.241	-0.361	-0.361	0.000	0.000	0.000	0.000
87	A	95	LEU	0	-0.025	-0.002	27.827	-0.285	-0.285	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.006	0.011	29.636	0.174	0.174	0.000	0.000	0.000	0.000
89	A	97	SER	0	-0.049	-0.027	27.213	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	98	ARG	1	0.924	0.951	27.912	19.098	19.098	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.868	-0.944	23.184	-22.981	-22.981	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.015	0.010	24.849	-0.488	-0.488	0.000	0.000	0.000	0.000
93	A	101	THR	0	-0.036	-0.031	26.750	0.292	0.292	0.000	0.000	0.000	0.000
94	A	102	ILE	0	0.046	0.034	23.199	0.140	0.140	0.000	0.000	0.000	0.000
95	A	103	ILE	0	-0.036	-0.020	24.059	-0.264	-0.264	0.000	0.000	0.000	0.000
96	A	104	ASN	0	0.001	-0.005	27.009	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.902	-0.949	27.879	-19.897	-19.897	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.056	-0.030	22.369	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	107	VAL	0	0.019	-0.001	26.520	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.038	0.034	28.996	0.482	0.482	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.845	-0.955	27.691	-19.780	-19.780	0.000	0.000	0.000	0.000
102	A	110	GLY	0	-0.046	-0.018	27.945	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	111	GLN	0	-0.085	-0.041	28.649	0.494	0.494	0.000	0.000	0.000	0.000
104	A	112	PHE	0	-0.038	-0.021	31.083	0.476	0.476	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.854	-0.909	25.691	-22.903	-22.903	0.000	0.000	0.000	0.000
106	A	114	SER	0	0.052	0.014	27.020	-0.653	-0.653	0.000	0.000	0.000	0.000
107	A	115	LYS	1	0.838	0.899	22.496	22.540	22.540	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.001	0.000	22.202	-1.160	-1.160	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.016	0.006	23.514	-0.449	-0.449	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.949	-0.973	21.570	-24.597	-24.597	0.000	0.000	0.000	0.000
111	A	119	GLU	-1	-0.783	-0.879	17.271	-33.227	-33.227	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.069	0.023	20.079	-0.744	-0.744	0.000	0.000	0.000	0.000
113	A	121	ARG	1	0.917	0.975	22.358	21.154	21.154	0.000	0.000	0.000	0.000
114	A	122	VAL	0	0.022	0.011	18.397	0.011	0.011	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.762	0.844	12.567	36.278	36.278	0.000	0.000	0.000	0.000
116	A	124	TYR	0	0.005	-0.002	18.692	-0.723	-0.723	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.013	-0.004	21.514	0.083	0.083	0.000	0.000	0.000	0.000
118	A	126	GLN	0	-0.009	0.003	19.646	0.702	0.702	0.000	0.000	0.000	0.000
119	A	127	PRO	0	-0.015	-0.009	19.185	0.533	0.533	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.817	0.914	19.678	26.923	26.923	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.837	0.895	24.930	19.824	19.824	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.005	0.010	22.204	0.584	0.584	0.000	0.000	0.000	0.000
123	A	131	GLN	0	-0.029	-0.021	23.948	0.491	0.491	0.000	0.000	0.000	0.000
124	A	132	ALA	0	0.025	0.017	26.680	0.613	0.613	0.000	0.000	0.000	0.000
125	A	133	LYS	1	0.903	0.941	28.292	20.481	20.481	0.000	0.000	0.000	0.000
126	A	134	GLN	0	0.002	-0.007	24.471	0.351	0.351	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.052	-0.023	29.885	0.439	0.439	0.000	0.000	0.000	0.000
128	A	136	LEU	0	0.031	0.018	32.391	0.629	0.629	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.855	-0.929	30.716	-19.036	-19.036	0.000	0.000	0.000	0.000
130	A	138	LYS	1	0.750	0.866	30.641	19.714	19.714	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.056	0.019	35.240	0.397	0.397	0.000	0.000	0.000	0.000
132	A	140	ILE	0	-0.026	-0.010	36.541	0.435	0.435	0.000	0.000	0.000	0.000
133	A	141	LYS	1	0.892	0.947	35.179	17.703	17.703	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.826	0.924	36.164	16.416	16.416	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.004	0.010	41.141	0.324	0.324	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.802	-0.892	40.224	-15.011	-15.011	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.051	-0.015	38.392	0.014	0.014	0.000	0.000	0.000	0.000
138	A	146	LYS	1	0.962	0.977	42.877	14.162	14.162	0.000	0.000	0.000	0.000
139	A	147	GLU	-1	-0.908	-0.953	43.341	-12.858	-12.858	0.000	0.000	0.000	0.000
140	A	148	ASN	0	-0.044	-0.037	42.350	-0.220	-0.220	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.013	0.005	37.864	0.036	0.036	0.000	0.000	0.000	0.000
142	A	150	ASP	-1	-0.835	-0.904	37.156	-16.536	-16.536	0.000	0.000	0.000	0.000
143	A	151	ILE	0	0.003	0.007	32.829	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.828	-0.911	30.714	-19.834	-19.834	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.038	0.016	34.138	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	154	SER	0	-0.042	-0.054	37.074	0.382	0.382	0.000	0.000	0.000	0.000
147	A	155	ILE	0	-0.024	-0.003	30.566	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.854	-0.909	34.086	-17.563	-17.563	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.037	-0.019	35.901	0.184	0.184	0.000	0.000	0.000	0.000
150	A	158	ILE	0	-0.004	0.006	34.851	0.211	0.211	0.000	0.000	0.000	0.000
151	A	159	TYR	0	-0.004	-0.058	28.148	-0.345	-0.345	0.000	0.000	0.000	0.000
152	A	160	GLY	0	0.011	0.021	33.855	-0.129	-0.129	0.000	0.000	0.000	0.000
153	A	161	PRO	0	0.010	-0.006	36.399	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	162	ILE	0	0.024	0.025	32.792	0.179	0.179	0.000	0.000	0.000	0.000
155	A	163	PHE	0	-0.010	-0.021	28.538	-0.150	-0.150	0.000	0.000	0.000	0.000
156	A	164	TYR	0	0.016	0.008	34.147	0.084	0.084	0.000	0.000	0.000	0.000
157	A	165	ARG	1	0.842	0.918	37.717	14.656	14.656	0.000	0.000	0.000	0.000
158	A	166	LEU	0	-0.030	-0.010	30.804	0.146	0.146	0.000	0.000	0.000	0.000
159	A	167	LEU	0	-0.043	-0.024	31.462	-0.137	-0.137	0.000	0.000	0.000	0.000
160	A	168	VAL	0	-0.055	-0.018	35.635	0.143	0.143	0.000	0.000	0.000	0.000
161	A	169	THR	0	-0.007	-0.013	39.360	0.156	0.156	0.000	0.000	0.000	0.000
162	A	170	GLY	0	0.031	0.031	39.075	0.266	0.266	0.000	0.000	0.000	0.000
163	A	171	GLU	-1	-0.932	-0.950	40.141	-13.378	-13.378	0.000	0.000	0.000	0.000
164	A	172	LYS	1	0.866	0.914	39.864	13.715	13.715	0.000	0.000	0.000	0.000
165	A	173	LEU	0	0.016	0.020	33.989	0.242	0.242	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.805	-0.883	37.245	-14.809	-14.809	0.000	0.000	0.000	0.000
167	A	175	ASP	-1	-0.797	-0.908	36.922	-16.470	-16.470	0.000	0.000	0.000	0.000
168	A	176	SER	0	-0.038	-0.030	38.806	0.108	0.108	0.000	0.000	0.000	0.000
169	A	177	TYR	0	0.000	0.001	39.056	0.222	0.222	0.000	0.000	0.000	0.000
170	A	178	VAL	0	-0.006	-0.016	35.791	0.002	0.002	0.000	0.000	0.000	0.000
171	A	179	HIS	0	-0.007	-0.004	39.014	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	180	ASP	-1	-0.873	-0.938	41.392	-13.278	-13.278	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.076	-0.024	38.041	0.141	0.141	0.000	0.000	0.000	0.000
174	A	182	VAL	0	-0.025	-0.023	37.345	0.018	0.018	0.000	0.000	0.000	0.000
175	A	183	ILE	0	0.014	0.009	40.408	0.068	0.068	0.000	0.000	0.000	0.000
176	A	184	ASN	0	-0.020	-0.018	44.037	0.343	0.343	0.000	0.000	0.000	0.000
177	A	185	ALA	0	-0.055	-0.018	40.571	0.157	0.157	0.000	0.000	0.000	0.000
178	A	186	PHE	0	-0.046	-0.020	38.586	-0.145	-0.145	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.918	-0.967	43.720	-12.620	-12.620	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.007	0.009	46.583	0.200	0.200	0.000	0.000	0.000	0.000
181	A	189	ILE	0	0.000	-0.017	47.768	0.185	0.185	0.000	0.000	0.000	0.000
182	A	190	ARG	1	0.838	0.927	50.480	11.751	11.751	0.000	0.000	0.000	0.000
183	A	191	LEU	0	0.004	0.001	53.074	-0.085	-0.085	0.000	0.000	0.000	0.000
184	A	192	ARG	0	-0.014	0.011	47.640	1.605	1.605	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)