FMO DATABASE

FMODB ID: VVL31

Calculation Name: 1VCH-D-Xray547

Preferred Name:

Target Type:

Ligand Name: acetic acid | calcium ion | chloride ion

Ligand 3-letter code: ACY | CA | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VCH

Chain ID: D

ChEMBL ID:

UniProt ID: Q5SHW7

Base Structure: X-ray

Registration Date: 2025-10-03

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	175
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1778968.274514
FMO2-HF: Nuclear repulsion	1711847.980128
FMO2-HF: Total energy	-67120.294386
FMO2-MP2: Total energy	-67317.720973

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:1:MET)

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

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.
-11.77	-8.13	2.246	-1.988	-3.9	-0.014

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.911

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	3	THR	0	-0.042	-0.024	2.911	-2.247	0.797	0.241	-1.554	-1.732	-0.012
4	A	4	TYR	0	0.056	0.019	5.174	2.473	2.553	-0.001	-0.007	-0.071	0.000
16	A	16	PRO	0	0.015	-0.010	2.205	-3.258	-3.038	2.003	-0.375	-1.849	-0.002
17	A	17	LEU	0	0.004	0.019	3.917	5.360	5.656	0.003	-0.052	-0.248	0.000
5	A	5	PRO	0	-0.016	0.009	8.947	0.007	0.007	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.002	-0.001	11.241	1.466	1.466	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.013	-0.021	13.220	-0.136	-0.136	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.002	0.004	16.579	0.564	0.564	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.040	0.020	19.061	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.019	-0.001	21.117	0.332	0.332	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.009	0.009	16.099	-0.466	-0.466	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.008	-0.008	13.750	-0.203	-0.203	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.728	0.818	10.095	18.751	18.751	0.000	0.000	0.000	0.000
14	A	14	HIS	0	0.024	0.019	8.103	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.010	0.017	5.964	-2.948	-2.948	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.021	-0.009	5.846	-1.945	-1.945	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.826	-0.925	8.441	-22.120	-22.120	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.044	-0.007	11.061	0.892	0.892	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.015	-0.020	14.403	1.422	1.422	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.013	0.005	14.711	-0.869	-0.869	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.009	-0.012	14.231	0.997	0.997	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.892	0.945	14.619	14.984	14.984	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.877	0.930	7.710	29.336	29.336	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.005	0.004	11.137	1.404	1.404	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.004	0.000	8.710	-2.174	-2.174	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.023	-0.007	5.582	1.989	1.989	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.002	-0.006	8.612	-0.799	-0.799	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.769	-0.874	9.485	-18.238	-18.238	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.005	-0.010	11.355	-0.156	-0.156	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.069	-0.037	12.899	0.861	0.861	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.012	-0.003	12.748	-0.996	-0.996	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.791	-0.860	13.496	-18.263	-18.263	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.018	-0.001	15.575	0.413	0.413	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.838	-0.889	17.506	-15.234	-15.234	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.005	-0.005	12.883	0.454	0.454	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.018	-0.025	16.998	0.421	0.421	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.889	0.952	18.913	11.382	11.382	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.044	0.025	19.819	0.466	0.466	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.002	0.000	18.679	0.266	0.266	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.012	-0.002	20.818	0.414	0.414	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.984	-1.009	23.835	-10.442	-10.442	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.012	-0.005	23.040	0.368	0.368	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.019	0.005	22.760	0.248	0.248	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.944	0.979	26.066	9.868	9.868	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.070	-0.041	28.557	0.348	0.348	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.007	0.007	26.781	0.233	0.233	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.029	-0.003	30.338	0.068	0.068	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.009	0.019	32.660	0.167	0.167	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.915	0.944	36.252	7.822	7.822	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.896	-0.957	38.961	-7.411	-7.411	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.023	-0.011	34.614	0.031	0.031	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.859	-0.923	36.739	-7.083	-7.083	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.048	-0.024	32.933	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.007	0.018	28.299	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.040	-0.013	27.441	0.088	0.088	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.015	-0.012	22.887	-0.343	-0.343	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.008	-0.003	20.930	0.270	0.270	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.782	-0.875	20.051	-11.928	-11.928	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.034	-0.033	16.158	0.078	0.078	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.037	0.000	12.839	0.651	0.651	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.034	0.026	15.678	0.076	0.076	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.016	0.011	19.016	0.552	0.552	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.015	-0.007	17.298	0.534	0.534	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.036	0.022	19.325	0.398	0.398	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.005	-0.013	21.155	0.525	0.525	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.019	0.029	23.735	0.384	0.384	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.007	-0.006	23.045	0.375	0.375	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.014	0.002	25.312	0.291	0.291	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.015	-0.014	27.088	0.331	0.331	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.917	-0.960	28.645	-9.613	-9.613	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.045	-0.025	29.240	0.284	0.284	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.062	-0.030	30.643	0.217	0.217	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.015	0.010	33.330	0.263	0.263	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.038	-0.007	32.945	0.204	0.204	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.011	-0.002	32.705	-0.221	-0.221	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.029	-0.043	25.846	-0.190	-0.190	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.055	-0.012	29.582	0.142	0.142	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.006	-0.009	23.830	-0.305	-0.305	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.021	-0.003	26.083	0.233	0.233	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.834	0.897	23.397	10.308	10.308	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.878	0.905	19.271	13.211	13.211	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.957	0.982	21.806	11.711	11.711	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.925	0.967	25.173	8.500	8.500	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.930	0.972	26.859	8.992	8.992	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.021	-0.011	27.829	0.272	0.272	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.007	-0.030	31.057	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.084	0.005	28.664	0.041	0.041	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.872	-0.932	32.943	-7.235	-7.235	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.839	-0.910	35.422	-7.380	-7.380	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.008	0.009	32.417	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.013	0.007	33.670	0.108	0.108	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.021	0.014	30.729	-0.282	-0.282	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.059	-0.044	30.342	0.527	0.527	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.838	-0.891	28.251	-9.719	-9.719	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.015	-0.001	23.962	0.220	0.220	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.027	-0.006	26.989	0.201	0.201	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.010	-0.021	25.478	-0.567	-0.567	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.010	0.001	22.897	0.170	0.170	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.005	-0.021	26.211	0.240	0.240	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.008	0.014	21.783	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.038	0.005	26.378	0.191	0.191	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.020	0.009	26.862	0.265	0.265	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.014	-0.008	25.625	-0.358	-0.358	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.871	-0.917	19.686	-12.778	-12.778	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.025	-0.018	23.485	0.238	0.238	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.020	0.007	23.757	-0.176	-0.176	0.000	0.000	0.000	0.000
109	A	109	TRP	0	0.003	-0.018	26.553	0.602	0.602	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.004	0.003	28.387	-0.243	-0.243	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.839	-0.929	30.721	-8.155	-8.155	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.901	0.941	32.682	7.353	7.353	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.958	0.980	35.046	7.396	7.396	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.061	-0.040	28.504	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.008	-0.002	33.946	0.043	0.043	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.856	-0.944	35.994	-7.072	-7.072	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.890	0.952	34.165	8.177	8.177	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.000	-0.004	33.070	-0.093	-0.093	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.012	0.033	37.246	0.046	0.046	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.064	-0.047	40.996	0.117	0.117	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.032	0.000	37.961	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.926	0.968	38.250	6.870	6.870	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.021	-0.017	32.064	-0.149	-0.149	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.027	0.013	29.431	0.018	0.018	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.036	-0.020	27.633	-0.172	-0.172	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.031	0.014	23.345	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.023	-0.014	20.210	-0.104	-0.104	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.786	-0.905	15.939	-15.193	-15.193	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.019	-0.015	14.930	-0.092	-0.092	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.012	0.006	18.328	0.565	0.565	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.079	0.035	19.186	-0.269	-0.269	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.040	0.013	21.223	0.362	0.362	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.065	0.030	23.874	0.437	0.437	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.909	-0.975	24.968	-9.678	-9.678	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.007	0.003	22.134	0.128	0.128	0.000	0.000	0.000	0.000
136	A	136	MET	0	0.051	0.024	23.956	0.316	0.316	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.907	0.955	27.152	9.657	9.657	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.042	-0.011	27.350	0.345	0.345	0.000	0.000	0.000	0.000
139	A	139	MET	0	0.021	0.008	25.525	0.177	0.177	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.798	-0.870	29.397	-8.379	-8.379	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.932	0.973	31.708	9.098	9.098	0.000	0.000	0.000	0.000
142	A	142	MET	0	-0.082	-0.026	29.143	0.122	0.122	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.014	0.016	32.505	0.176	0.176	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.004	0.007	35.014	0.210	0.210	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.788	0.881	34.299	8.198	8.198	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.032	-0.006	36.427	0.110	0.110	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.011	0.011	38.457	0.107	0.107	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.039	0.034	38.153	0.131	0.131	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.071	-0.059	38.114	0.085	0.085	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.012	-0.001	32.695	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.003	0.007	35.206	0.137	0.137	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.023	0.013	32.002	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.773	0.848	28.449	8.889	8.889	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.028	0.023	26.300	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.026	-0.017	21.230	-0.165	-0.165	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.005	0.016	18.495	0.227	0.227	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.005	-0.012	15.507	-0.107	-0.107	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.872	0.916	19.081	12.604	12.604	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.017	0.010	17.130	-0.311	-0.311	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.029	0.023	19.495	0.397	0.397	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.012	-0.014	22.443	0.412	0.412	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.008	0.009	24.154	0.065	0.065	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.003	0.009	26.290	0.323	0.323	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.063	-0.035	28.367	0.374	0.374	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.014	0.017	29.226	-0.237	-0.237	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.001	-0.018	25.330	0.119	0.119	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.894	-0.920	27.779	-9.630	-9.630	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.058	-0.057	23.154	-0.373	-0.373	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.017	0.012	22.038	0.240	0.240	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.004	0.002	19.376	0.027	0.027	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.875	-0.921	19.786	-13.111	-13.111	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.049	-0.029	12.807	-0.532	-0.532	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.017	-0.005	13.979	0.515	0.515	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.009	-0.030	14.601	-0.821	-0.821	0.000	0.000	0.000	0.000
175	A	175	LEU	-1	-0.915	-0.947	11.095	-20.500	-20.500	0.000	0.000	0.000	0.000

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