FMO DATABASE

FMODB ID: 8G18Y

Calculation Name: 2HQ8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HQ8

Chain ID: A

ChEMBL ID:

UniProt ID: C9V488

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	181
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1958369.70535
FMO2-HF: Nuclear repulsion	1886812.0109
FMO2-HF: Total energy	-71557.69445
FMO2-MP2: Total energy	-71764.991749

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-196.484	-187.366	13.308	-9.608	-12.818	-0.08

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.898

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	6	GLU	-1	-0.862	-0.945	2.777	-40.329	-37.784	0.477	-1.282	-1.740	-0.007
4	A	7	SER	0	-0.011	-0.004	4.963	3.573	3.679	-0.001	-0.004	-0.101	0.000
5	A	8	GLU	-1	-0.787	-0.867	2.002	-91.519	-89.821	9.430	-6.339	-4.789	-0.059
6	A	9	ARG	1	0.869	0.925	2.600	41.708	43.509	0.577	-0.569	-1.810	-0.002
7	A	10	ALA	0	0.026	0.009	4.218	4.209	4.314	0.005	-0.031	-0.079	0.000
87	A	90	LEU	0	-0.027	-0.017	2.287	-3.908	-3.373	2.289	-0.483	-2.341	-0.003
88	A	91	LYS	1	0.791	0.903	3.321	16.749	17.768	0.088	-0.490	-0.616	-0.004
168	A	171	LEU	0	-0.091	-0.055	2.735	-3.303	-1.994	0.443	-0.410	-1.342	-0.005
8	A	11	TYR	0	-0.015	-0.004	7.188	3.136	3.136	0.000	0.000	0.000	0.000
9	A	12	HIS	0	0.003	-0.003	5.598	2.377	2.377	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.034	0.010	7.515	2.709	2.709	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.820	0.885	9.683	21.046	21.046	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.824	0.946	8.896	27.777	27.777	0.000	0.000	0.000	0.000
13	A	16	MET	0	-0.031	0.008	10.011	2.252	2.252	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.884	0.916	13.040	19.087	19.087	0.000	0.000	0.000	0.000
15	A	18	THR	0	0.008	0.008	15.331	1.103	1.103	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.926	0.944	13.070	18.170	18.170	0.000	0.000	0.000	0.000
17	A	20	MET	0	-0.064	-0.022	15.323	0.981	0.981	0.000	0.000	0.000	0.000
18	A	21	GLN	0	0.009	-0.001	18.955	0.925	0.925	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.828	0.924	20.855	12.522	12.522	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.014	-0.003	20.726	0.427	0.427	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.829	-0.916	23.040	-10.602	-10.602	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.062	-0.012	25.022	0.169	0.169	0.000	0.000	0.000	0.000
23	A	26	THR	0	-0.096	-0.072	28.260	0.442	0.442	0.000	0.000	0.000	0.000
24	A	27	GLY	0	-0.012	0.006	28.244	0.318	0.318	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.888	-0.954	27.922	-10.071	-10.071	0.000	0.000	0.000	0.000
26	A	29	GLY	0	-0.007	0.006	24.732	0.011	0.011	0.000	0.000	0.000	0.000
27	A	30	PHE	0	-0.128	-0.084	23.681	-0.515	-0.515	0.000	0.000	0.000	0.000
28	A	31	ILE	0	0.026	0.032	20.626	-0.105	-0.105	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.021	-0.048	24.094	-0.075	-0.075	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.827	0.873	26.999	9.121	9.121	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.841	-0.905	29.267	-9.142	-9.142	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.738	-0.860	26.724	-10.411	-10.411	0.000	0.000	0.000	0.000
33	A	36	TYR	0	0.010	-0.006	22.009	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.872	-0.919	28.495	-8.099	-8.099	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.035	-0.017	31.191	0.255	0.255	0.000	0.000	0.000	0.000
36	A	39	ILE	0	0.014	0.006	25.798	0.132	0.132	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.046	0.035	30.153	0.151	0.151	0.000	0.000	0.000	0.000
38	A	41	VAL	0	-0.029	-0.024	32.556	0.268	0.268	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.799	0.905	30.071	9.771	9.771	0.000	0.000	0.000	0.000
40	A	43	ILE	0	0.075	0.034	29.332	0.198	0.198	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.005	0.001	33.800	0.186	0.186	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.908	0.958	37.288	7.951	7.951	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.031	0.003	33.371	0.243	0.243	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.029	-0.002	35.856	0.154	0.154	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.768	0.891	37.886	7.605	7.605	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.035	0.036	36.287	0.150	0.150	0.000	0.000	0.000	0.000
47	A	50	SER	0	0.028	0.013	40.965	0.075	0.075	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.007	-0.020	42.121	-0.129	-0.129	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.972	-0.975	42.373	-6.765	-6.765	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.942	0.973	37.149	7.893	7.893	0.000	0.000	0.000	0.000
51	A	54	ALA	0	-0.050	-0.018	37.937	-0.259	-0.259	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.791	-0.848	37.375	-7.768	-7.768	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.924	-0.964	37.204	-7.723	-7.723	0.000	0.000	0.000	0.000
54	A	57	THR	0	0.024	0.000	32.697	-0.265	-0.265	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.761	0.825	32.859	7.515	7.515	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.058	-0.047	33.341	-0.336	-0.336	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.884	-0.918	30.807	-9.137	-9.137	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.038	-0.002	26.701	-0.368	-0.368	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.027	-0.010	28.609	-0.273	-0.273	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.940	0.982	29.357	8.861	8.861	0.000	0.000	0.000	0.000
61	A	64	VAL	0	0.033	0.013	23.807	-0.245	-0.245	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.006	0.007	25.111	-0.361	-0.361	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.864	-0.911	26.258	-9.430	-9.430	0.000	0.000	0.000	0.000
64	A	67	GLN	0	-0.086	-0.053	24.424	-0.091	-0.091	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.049	-0.011	19.904	-0.491	-0.491	0.000	0.000	0.000	0.000
66	A	69	GLY	0	-0.009	0.004	22.789	-0.245	-0.245	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.022	0.002	23.037	0.181	0.181	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.029	0.015	26.635	0.354	0.354	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.012	-0.020	30.194	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.009	0.007	32.223	0.092	0.092	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.079	-0.026	25.761	-0.100	-0.100	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.912	0.963	26.393	9.790	9.790	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.009	0.008	19.783	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.036	0.017	20.848	-0.112	-0.112	0.000	0.000	0.000	0.000
75	A	78	VAL	0	0.042	-0.002	19.669	-0.678	-0.678	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.896	-0.929	15.873	-17.484	-17.484	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.926	-0.968	15.556	-14.623	-14.623	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.023	0.011	15.486	-0.900	-0.900	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.008	0.005	13.542	-0.825	-0.825	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.009	0.002	11.038	-1.621	-1.621	0.000	0.000	0.000	0.000
81	A	84	ASN	0	0.009	-0.001	10.641	-2.153	-2.153	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.026	-0.001	11.469	-0.560	-0.560	0.000	0.000	0.000	0.000
83	A	86	THR	0	0.005	-0.023	6.062	-0.621	-0.621	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.864	-0.930	6.355	-30.819	-30.819	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.034	-0.011	7.646	-0.926	-0.926	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.002	-0.015	7.690	-0.282	-0.282	0.000	0.000	0.000	0.000
89	A	92	MET	0	-0.084	-0.001	6.163	1.367	1.367	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.931	0.955	6.661	25.614	25.614	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.018	-0.001	9.206	0.781	0.781	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.884	-0.941	11.506	-15.798	-15.798	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.802	-0.908	11.213	-19.713	-19.713	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.916	0.963	5.512	32.498	32.498	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.010	0.013	11.591	0.603	0.603	0.000	0.000	0.000	0.000
96	A	99	MET	0	-0.013	-0.007	15.140	0.983	0.983	0.000	0.000	0.000	0.000
97	A	100	ALA	0	0.012	0.009	13.139	0.658	0.658	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.011	0.004	13.653	0.468	0.468	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.006	0.012	16.215	0.697	0.697	0.000	0.000	0.000	0.000
100	A	103	GLN	0	-0.020	-0.007	18.421	0.208	0.208	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.004	-0.028	17.591	0.547	0.547	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.016	-0.009	19.656	0.368	0.368	0.000	0.000	0.000	0.000
103	A	106	ILE	0	0.021	0.020	22.862	0.462	0.462	0.000	0.000	0.000	0.000
104	A	107	MET	0	0.013	-0.001	20.983	0.368	0.368	0.000	0.000	0.000	0.000
105	A	108	TYR	0	-0.065	-0.045	23.918	0.105	0.105	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.793	-0.887	25.444	-10.021	-10.021	0.000	0.000	0.000	0.000
107	A	110	CYS	0	-0.081	-0.032	27.082	0.364	0.364	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.070	-0.031	24.931	0.203	0.203	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.792	-0.883	29.124	-8.825	-8.825	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.059	-0.057	31.498	0.240	0.240	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.968	-1.007	34.466	-7.905	-7.905	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.770	0.891	32.428	9.205	9.205	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.888	-0.933	34.925	-8.508	-8.508	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.026	-0.007	32.491	0.021	0.021	0.000	0.000	0.000	0.000
115	A	118	TYR	0	-0.082	-0.034	30.774	-0.402	-0.402	0.000	0.000	0.000	0.000
116	A	119	VAL	0	0.039	0.038	27.205	0.061	0.061	0.000	0.000	0.000	0.000
117	A	120	SER	0	0.016	-0.029	30.176	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.011	0.002	31.644	-0.167	-0.167	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.030	-0.040	32.607	-0.120	-0.120	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.696	-0.779	31.572	-8.962	-8.962	0.000	0.000	0.000	0.000
121	A	124	PHE	0	0.044	0.019	23.482	-0.104	-0.104	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.807	0.895	28.787	8.521	8.521	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.026	-0.020	31.029	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	127	PHE	0	0.018	0.000	22.788	0.031	0.031	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.025	0.014	24.222	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.043	-0.025	27.344	0.125	0.125	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.050	-0.018	29.484	0.252	0.252	0.000	0.000	0.000	0.000
128	A	131	VAL	0	-0.007	-0.008	24.144	0.099	0.099	0.000	0.000	0.000	0.000
129	A	132	GLY	0	0.035	0.011	25.873	-0.283	-0.283	0.000	0.000	0.000	0.000
130	A	133	PRO	0	-0.082	-0.028	27.124	0.154	0.154	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.893	-0.936	26.638	-10.629	-10.629	0.000	0.000	0.000	0.000
132	A	135	LEU	0	0.028	0.031	25.331	0.090	0.090	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.017	-0.005	28.791	0.248	0.248	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.795	-0.897	30.810	-8.805	-8.805	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.851	-0.915	31.649	-9.828	-9.828	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.856	0.927	26.144	10.190	10.190	0.000	0.000	0.000	0.000
137	A	140	ALA	0	0.084	0.045	27.230	-0.392	-0.392	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.008	-0.007	28.533	-0.156	-0.156	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.054	-0.032	25.661	-0.092	-0.092	0.000	0.000	0.000	0.000
140	A	143	CYS	0	-0.010	0.011	24.287	-0.462	-0.462	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.018	0.010	24.972	-0.316	-0.316	0.000	0.000	0.000	0.000
142	A	145	ASN	0	-0.010	-0.019	27.208	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.095	-0.055	21.586	-0.136	-0.136	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.002	0.000	21.417	-0.552	-0.552	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.779	-0.864	24.104	-10.193	-10.193	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.041	-0.024	19.722	-0.067	-0.067	0.000	0.000	0.000	0.000
147	A	150	ASN	0	-0.061	-0.046	25.970	0.339	0.339	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.774	0.899	26.870	11.475	11.475	0.000	0.000	0.000	0.000
149	A	152	ASN	0	-0.008	-0.004	31.529	0.328	0.328	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.014	-0.005	32.727	0.316	0.316	0.000	0.000	0.000	0.000
151	A	154	GLN	0	-0.096	-0.061	32.041	0.147	0.147	0.000	0.000	0.000	0.000
152	A	155	ILE	0	0.001	0.025	25.269	-0.163	-0.163	0.000	0.000	0.000	0.000
153	A	156	SER	0	0.007	-0.024	27.375	0.186	0.186	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.830	0.882	24.631	10.079	10.079	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.873	-0.919	23.007	-12.065	-12.065	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.768	-0.883	21.820	-12.043	-12.043	0.000	0.000	0.000	0.000
157	A	160	PHE	0	0.046	0.029	20.937	-0.786	-0.786	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.018	0.002	17.770	-0.800	-0.800	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.027	-0.027	17.202	-1.112	-1.112	0.000	0.000	0.000	0.000
160	A	163	THR	0	0.009	-0.006	16.179	-1.191	-1.191	0.000	0.000	0.000	0.000
161	A	164	VAL	0	0.008	0.012	15.208	-1.141	-1.141	0.000	0.000	0.000	0.000
162	A	165	ASN	0	-0.047	-0.024	12.072	-1.566	-1.566	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.821	-0.893	11.461	-24.504	-24.504	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.042	0.012	11.301	-2.092	-2.092	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.015	-0.003	10.660	-1.337	-1.337	0.000	0.000	0.000	0.000
166	A	169	PHE	0	-0.044	-0.038	6.865	-2.043	-2.043	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.039	0.045	6.779	-3.648	-3.648	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.914	-0.957	6.366	-31.829	-31.829	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.836	-0.917	9.387	-18.979	-18.979	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.044	-0.037	12.692	1.076	1.076	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.036	0.011	15.244	0.434	0.434	0.000	0.000	0.000	0.000
173	A	176	LEU	0	0.002	0.008	16.455	0.505	0.505	0.000	0.000	0.000	0.000
174	A	177	ALA	0	-0.004	-0.009	13.414	0.483	0.483	0.000	0.000	0.000	0.000
175	A	178	ASN	0	-0.029	-0.019	15.416	0.812	0.812	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.027	0.019	18.067	0.620	0.620	0.000	0.000	0.000	0.000
177	A	180	PHE	0	-0.043	-0.021	17.494	0.543	0.543	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.002	-0.015	17.088	0.018	0.018	0.000	0.000	0.000	0.000
179	A	182	GLY	0	-0.029	-0.024	20.462	0.454	0.454	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.959	-0.977	19.998	-12.444	-12.444	0.000	0.000	0.000	0.000
181	A	184	LEU	-1	-0.937	-0.942	13.480	-16.243	-16.243	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)