FMO DATABASE

FMODB ID: 8QL1Y

Calculation Name: 5HGW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: fe (iii) ion

Ligand 3-letter code: FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5HGW

Chain ID: A

ChEMBL ID:

UniProt ID: B1YSH1

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	174
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1847403.64996
FMO2-HF: Nuclear repulsion	1778029.496637
FMO2-HF: Total energy	-69374.153323
FMO2-MP2: Total energy	-69574.082796

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2:HIS)

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.
-46.732	-44.394	0.066	-0.958	-1.446	-0.002

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.913

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	0	HIS	1	0.832	0.906	3.750	31.089	33.427	0.066	-0.958	-1.446	-0.002
4	A	1	MET	0	-0.007	0.003	4.971	1.829	1.829	0.000	0.000	0.000	0.000
5	A	2	ILE	0	0.051	0.036	7.032	-0.531	-0.531	0.000	0.000	0.000	0.000
6	A	3	ARG	1	0.757	0.874	5.197	28.892	28.892	0.000	0.000	0.000	0.000
7	A	4	GLU	-1	-0.896	-0.944	11.172	-16.224	-16.224	0.000	0.000	0.000	0.000
8	A	5	ILE	0	-0.006	0.002	13.951	0.204	0.204	0.000	0.000	0.000	0.000
9	A	6	LEU	0	-0.060	-0.017	16.194	0.334	0.334	0.000	0.000	0.000	0.000
10	A	7	LYS	1	0.975	0.987	19.125	13.980	13.980	0.000	0.000	0.000	0.000
11	A	8	MET	0	0.007	-0.010	22.678	0.050	0.050	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.011	0.010	26.032	0.160	0.160	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.793	-0.866	19.764	-13.320	-13.320	0.000	0.000	0.000	0.000
14	A	11	PRO	0	0.019	0.002	22.585	0.201	0.201	0.000	0.000	0.000	0.000
15	A	12	ARG	1	0.875	0.904	15.420	14.878	14.878	0.000	0.000	0.000	0.000
16	A	13	LEU	0	-0.065	-0.026	21.581	0.055	0.055	0.000	0.000	0.000	0.000
17	A	14	LEU	0	-0.057	-0.025	24.048	0.377	0.377	0.000	0.000	0.000	0.000
18	A	15	GLU	-1	-0.943	-0.966	22.596	-11.735	-11.735	0.000	0.000	0.000	0.000
19	A	16	VAL	0	-0.040	-0.016	25.892	0.016	0.016	0.000	0.000	0.000	0.000
20	A	17	ALA	0	-0.010	0.000	22.979	-0.145	-0.145	0.000	0.000	0.000	0.000
21	A	18	LYS	1	0.935	0.961	22.161	11.306	11.306	0.000	0.000	0.000	0.000
22	A	19	PRO	0	-0.004	0.002	22.930	-0.321	-0.321	0.000	0.000	0.000	0.000
23	A	20	VAL	0	0.020	0.006	19.880	-0.286	-0.286	0.000	0.000	0.000	0.000
24	A	21	ALA	0	0.008	0.008	21.880	0.421	0.421	0.000	0.000	0.000	0.000
25	A	22	GLN	0	-0.057	-0.036	20.414	0.336	0.336	0.000	0.000	0.000	0.000
26	A	23	PHE	0	0.021	-0.001	20.348	-0.374	-0.374	0.000	0.000	0.000	0.000
27	A	24	ASP	-1	-0.831	-0.903	19.441	-13.516	-13.516	0.000	0.000	0.000	0.000
28	A	25	THR	0	-0.037	-0.005	14.859	-0.193	-0.193	0.000	0.000	0.000	0.000
29	A	26	PRO	0	0.001	-0.014	11.828	-0.116	-0.116	0.000	0.000	0.000	0.000
30	A	27	GLU	-1	-0.813	-0.900	10.696	-19.693	-19.693	0.000	0.000	0.000	0.000
31	A	28	LEU	0	-0.040	-0.008	11.892	-0.243	-0.243	0.000	0.000	0.000	0.000
32	A	29	HIS	1	0.808	0.882	13.808	15.769	15.769	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.894	-0.931	6.229	-32.187	-32.187	0.000	0.000	0.000	0.000
34	A	31	ILE	0	-0.003	-0.005	10.846	0.301	0.301	0.000	0.000	0.000	0.000
35	A	32	VAL	0	0.004	-0.006	12.887	0.506	0.506	0.000	0.000	0.000	0.000
36	A	33	ALA	0	-0.003	0.010	12.046	0.568	0.568	0.000	0.000	0.000	0.000
37	A	34	ASP	-1	-0.795	-0.899	9.469	-25.206	-25.206	0.000	0.000	0.000	0.000
38	A	35	MET	0	-0.072	-0.026	12.276	0.597	0.597	0.000	0.000	0.000	0.000
39	A	36	PHE	0	0.056	0.007	15.822	0.632	0.632	0.000	0.000	0.000	0.000
40	A	37	GLU	-1	-0.837	-0.884	11.035	-23.263	-23.263	0.000	0.000	0.000	0.000
41	A	38	THR	0	-0.015	-0.034	13.840	0.252	0.252	0.000	0.000	0.000	0.000
42	A	39	MET	0	-0.037	0.006	15.823	0.767	0.767	0.000	0.000	0.000	0.000
43	A	40	HIS	0	0.001	0.002	18.958	0.693	0.693	0.000	0.000	0.000	0.000
44	A	41	HIS	0	-0.005	0.008	17.094	0.464	0.464	0.000	0.000	0.000	0.000
45	A	42	ALA	0	-0.018	-0.006	19.079	0.435	0.435	0.000	0.000	0.000	0.000
46	A	43	ASN	0	0.005	0.013	20.935	0.867	0.867	0.000	0.000	0.000	0.000
47	A	44	GLY	0	0.000	0.001	22.659	0.589	0.589	0.000	0.000	0.000	0.000
48	A	45	ALA	0	-0.027	-0.009	24.006	0.112	0.112	0.000	0.000	0.000	0.000
49	A	46	GLY	0	0.042	-0.022	24.364	0.184	0.184	0.000	0.000	0.000	0.000
50	A	47	LEU	0	-0.030	0.003	17.221	-0.184	-0.184	0.000	0.000	0.000	0.000
51	A	48	ALA	0	0.024	0.012	21.501	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	49	ALA	0	0.039	0.017	17.487	-0.334	-0.334	0.000	0.000	0.000	0.000
53	A	50	PRO	0	0.003	-0.002	17.308	-0.613	-0.613	0.000	0.000	0.000	0.000
54	A	51	GLN	0	0.032	-0.002	18.960	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	52	ILE	0	0.006	0.014	12.854	-0.164	-0.164	0.000	0.000	0.000	0.000
56	A	53	GLY	0	-0.027	-0.014	13.759	-0.958	-0.958	0.000	0.000	0.000	0.000
57	A	54	ILE	0	-0.005	0.005	11.959	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	55	GLY	0	0.055	0.034	16.094	0.564	0.564	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.029	-0.023	16.697	0.499	0.499	0.000	0.000	0.000	0.000
60	A	57	GLN	0	-0.057	-0.041	20.402	0.165	0.165	0.000	0.000	0.000	0.000
61	A	58	ILE	0	0.033	0.006	17.842	0.235	0.235	0.000	0.000	0.000	0.000
62	A	59	ILE	0	-0.030	-0.014	21.526	-0.144	-0.144	0.000	0.000	0.000	0.000
63	A	60	ILE	0	0.002	0.013	19.121	0.086	0.086	0.000	0.000	0.000	0.000
64	A	61	PHE	0	0.020	-0.017	22.839	0.191	0.191	0.000	0.000	0.000	0.000
65	A	62	GLY	0	0.005	0.013	25.650	0.016	0.016	0.000	0.000	0.000	0.000
66	A	63	PHE	0	-0.019	-0.007	26.180	-0.442	-0.442	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.013	0.010	28.403	0.326	0.326	0.000	0.000	0.000	0.000
68	A	65	SER	0	-0.009	-0.016	30.291	0.311	0.311	0.000	0.000	0.000	0.000
69	A	66	ASN	0	0.019	-0.012	26.777	-0.171	-0.171	0.000	0.000	0.000	0.000
70	A	67	ASN	0	0.019	-0.004	27.057	0.235	0.235	0.000	0.000	0.000	0.000
71	A	68	ARG	1	0.941	0.982	25.962	11.141	11.141	0.000	0.000	0.000	0.000
72	A	69	TYR	0	-0.042	-0.023	28.800	0.247	0.247	0.000	0.000	0.000	0.000
73	A	70	PRO	0	0.041	0.032	32.867	0.003	0.003	0.000	0.000	0.000	0.000
74	A	71	ASP	-1	-0.903	-0.947	35.004	-7.665	-7.665	0.000	0.000	0.000	0.000
75	A	72	ALA	0	-0.087	-0.029	33.601	0.156	0.156	0.000	0.000	0.000	0.000
76	A	73	PRO	0	-0.006	-0.004	35.394	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	74	PRO	0	-0.005	-0.013	33.325	-0.191	-0.191	0.000	0.000	0.000	0.000
78	A	75	VAL	0	-0.020	0.004	30.363	0.210	0.210	0.000	0.000	0.000	0.000
79	A	76	PRO	0	-0.010	-0.002	30.340	-0.268	-0.268	0.000	0.000	0.000	0.000
80	A	77	GLU	-1	-0.910	-0.943	23.540	-12.462	-12.462	0.000	0.000	0.000	0.000
81	A	78	THR	0	-0.045	-0.026	25.760	0.286	0.286	0.000	0.000	0.000	0.000
82	A	79	VAL	0	0.016	0.020	20.657	-0.297	-0.297	0.000	0.000	0.000	0.000
83	A	80	LEU	0	-0.058	-0.026	23.469	0.424	0.424	0.000	0.000	0.000	0.000
84	A	81	ILE	0	-0.013	-0.002	20.641	-0.265	-0.265	0.000	0.000	0.000	0.000
85	A	82	ASN	0	-0.030	-0.016	24.493	0.176	0.176	0.000	0.000	0.000	0.000
86	A	83	PRO	0	-0.013	-0.001	26.276	0.360	0.360	0.000	0.000	0.000	0.000
87	A	84	LYS	1	0.918	0.958	29.226	8.933	8.933	0.000	0.000	0.000	0.000
88	A	85	LEU	0	0.024	0.008	31.530	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.914	-0.954	35.136	-7.726	-7.726	0.000	0.000	0.000	0.000
90	A	87	TYR	0	0.000	-0.012	35.152	0.007	0.007	0.000	0.000	0.000	0.000
91	A	88	MET	0	-0.047	-0.018	40.433	0.122	0.122	0.000	0.000	0.000	0.000
92	A	89	PRO	0	0.017	0.032	43.668	0.021	0.021	0.000	0.000	0.000	0.000
93	A	90	PRO	0	-0.030	-0.024	46.209	0.044	0.044	0.000	0.000	0.000	0.000
94	A	91	ASP	-1	-0.868	-0.934	46.188	-6.242	-6.242	0.000	0.000	0.000	0.000
95	A	92	MET	0	-0.063	-0.020	41.508	-0.195	-0.195	0.000	0.000	0.000	0.000
96	A	93	GLU	-1	-0.862	-0.943	41.548	-7.027	-7.027	0.000	0.000	0.000	0.000
97	A	94	GLU	-1	-0.845	-0.898	41.213	-6.897	-6.897	0.000	0.000	0.000	0.000
98	A	95	GLY	0	0.005	-0.011	38.923	0.021	0.021	0.000	0.000	0.000	0.000
99	A	96	TRP	0	0.015	0.015	36.728	-0.102	-0.102	0.000	0.000	0.000	0.000
100	A	97	GLU	-1	-0.721	-0.815	32.420	-8.842	-8.842	0.000	0.000	0.000	0.000
101	A	98	GLY	0	0.075	0.026	30.474	0.150	0.150	0.000	0.000	0.000	0.000
102	A	99	CYS	-1	-0.947	-0.884	25.901	-10.996	-10.996	0.000	0.000	0.000	0.000
103	A	100	LEU	0	0.006	-0.009	20.965	0.043	0.043	0.000	0.000	0.000	0.000
104	A	101	SER	0	0.035	-0.009	21.817	-0.285	-0.285	0.000	0.000	0.000	0.000
105	A	102	VAL	0	-0.061	-0.037	23.697	0.169	0.169	0.000	0.000	0.000	0.000
106	A	103	PRO	0	0.037	0.026	24.044	0.237	0.237	0.000	0.000	0.000	0.000
107	A	104	GLY	0	0.060	0.028	26.497	0.213	0.213	0.000	0.000	0.000	0.000
108	A	105	MET	0	-0.069	0.003	29.587	0.265	0.265	0.000	0.000	0.000	0.000
109	A	106	ARG	1	0.852	0.920	30.743	9.056	9.056	0.000	0.000	0.000	0.000
110	A	107	GLY	0	0.029	0.009	34.299	0.156	0.156	0.000	0.000	0.000	0.000
111	A	108	VAL	0	-0.045	0.000	36.621	-0.144	-0.144	0.000	0.000	0.000	0.000
112	A	109	VAL	0	-0.003	-0.005	35.107	0.040	0.040	0.000	0.000	0.000	0.000
113	A	110	SER	0	0.012	0.016	38.381	0.010	0.010	0.000	0.000	0.000	0.000
114	A	111	ARG	1	0.740	0.826	32.596	8.324	8.324	0.000	0.000	0.000	0.000
115	A	112	TYR	0	0.030	0.006	39.098	0.222	0.222	0.000	0.000	0.000	0.000
116	A	113	ALA	0	0.037	0.028	39.710	-0.190	-0.190	0.000	0.000	0.000	0.000
117	A	114	LYS	1	0.871	0.928	40.589	6.859	6.859	0.000	0.000	0.000	0.000
118	A	115	VAL	0	-0.013	-0.011	35.620	0.012	0.012	0.000	0.000	0.000	0.000
119	A	116	ARG	1	0.919	0.975	37.408	7.302	7.302	0.000	0.000	0.000	0.000
120	A	117	TYR	0	0.016	-0.017	31.000	-0.170	-0.170	0.000	0.000	0.000	0.000
121	A	118	SER	0	-0.016	-0.004	32.918	0.023	0.023	0.000	0.000	0.000	0.000
122	A	119	GLY	0	0.021	0.001	29.084	-0.100	-0.100	0.000	0.000	0.000	0.000
123	A	120	TYR	0	-0.042	-0.008	26.016	0.360	0.360	0.000	0.000	0.000	0.000
124	A	121	ASP	-1	-0.706	-0.854	24.373	-11.441	-11.441	0.000	0.000	0.000	0.000
125	A	122	GLN	0	0.045	-0.005	18.903	0.327	0.327	0.000	0.000	0.000	0.000
126	A	123	PHE	0	-0.035	-0.031	20.276	-0.643	-0.643	0.000	0.000	0.000	0.000
127	A	124	GLY	0	0.014	0.016	22.764	0.142	0.142	0.000	0.000	0.000	0.000
128	A	125	ALA	0	-0.032	-0.005	25.426	0.469	0.469	0.000	0.000	0.000	0.000
129	A	126	LYS	1	0.824	0.904	28.171	8.272	8.272	0.000	0.000	0.000	0.000
130	A	127	ILE	0	0.005	0.002	27.146	0.150	0.150	0.000	0.000	0.000	0.000
131	A	128	ASP	-1	-0.883	-0.963	31.305	-7.881	-7.881	0.000	0.000	0.000	0.000
132	A	129	ARG	1	0.861	0.922	29.706	9.471	9.471	0.000	0.000	0.000	0.000
133	A	130	VAL	0	0.000	-0.003	36.134	0.067	0.067	0.000	0.000	0.000	0.000
134	A	131	ALA	0	-0.036	-0.004	35.606	-0.101	-0.101	0.000	0.000	0.000	0.000
135	A	132	GLU	-1	-0.827	-0.931	37.707	-6.829	-6.829	0.000	0.000	0.000	0.000
136	A	133	GLY	0	0.100	0.062	38.152	-0.196	-0.196	0.000	0.000	0.000	0.000
137	A	134	PHE	0	0.009	-0.007	31.423	-0.134	-0.134	0.000	0.000	0.000	0.000
138	A	135	HIS	0	0.054	0.048	32.575	-0.462	-0.462	0.000	0.000	0.000	0.000
139	A	136	ALA	0	0.025	0.008	33.629	-0.216	-0.216	0.000	0.000	0.000	0.000
140	A	137	ARG	1	0.812	0.901	33.775	7.765	7.765	0.000	0.000	0.000	0.000
141	A	138	VAL	0	-0.004	0.001	28.395	-0.138	-0.138	0.000	0.000	0.000	0.000
142	A	139	VAL	0	0.009	0.006	29.602	-0.243	-0.243	0.000	0.000	0.000	0.000
143	A	140	GLN	0	-0.011	-0.027	30.522	0.011	0.011	0.000	0.000	0.000	0.000
144	A	141	HIS	1	0.763	0.833	27.284	9.836	9.836	0.000	0.000	0.000	0.000
145	A	142	GLU	-1	-0.853	-0.945	24.565	-11.304	-11.304	0.000	0.000	0.000	0.000
146	A	143	TYR	0	0.009	0.002	26.387	-0.161	-0.161	0.000	0.000	0.000	0.000
147	A	144	ASP	-1	-0.726	-0.830	28.770	-8.739	-8.739	0.000	0.000	0.000	0.000
148	A	145	HIS	1	0.845	0.916	24.067	10.933	10.933	0.000	0.000	0.000	0.000
149	A	146	LEU	0	-0.012	0.010	23.454	-0.337	-0.337	0.000	0.000	0.000	0.000
150	A	147	ILE	0	-0.063	-0.027	26.166	0.062	0.062	0.000	0.000	0.000	0.000
151	A	148	GLY	0	0.025	0.036	27.227	0.309	0.309	0.000	0.000	0.000	0.000
152	A	149	LYS	1	0.913	0.946	28.255	8.722	8.722	0.000	0.000	0.000	0.000
153	A	150	LEU	0	0.038	-0.004	25.803	-0.331	-0.331	0.000	0.000	0.000	0.000
154	A	151	TYR	0	0.065	0.029	29.660	0.282	0.282	0.000	0.000	0.000	0.000
155	A	152	PRO	0	0.046	0.007	31.327	0.237	0.237	0.000	0.000	0.000	0.000
156	A	153	MET	0	-0.064	-0.007	30.385	0.232	0.232	0.000	0.000	0.000	0.000
157	A	154	ARG	1	0.780	0.861	34.277	8.354	8.354	0.000	0.000	0.000	0.000
158	A	155	ILE	0	-0.032	0.017	35.726	0.126	0.126	0.000	0.000	0.000	0.000
159	A	156	THR	0	-0.010	-0.008	38.905	0.012	0.012	0.000	0.000	0.000	0.000
160	A	157	ASP	-1	-0.771	-0.848	42.224	-6.525	-6.525	0.000	0.000	0.000	0.000
161	A	158	PHE	0	-0.012	-0.023	37.383	-0.119	-0.119	0.000	0.000	0.000	0.000
162	A	159	THR	0	-0.071	-0.046	42.008	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	160	ARG	1	0.775	0.868	41.939	6.707	6.707	0.000	0.000	0.000	0.000
164	A	161	PHE	0	0.017	-0.020	33.826	-0.196	-0.196	0.000	0.000	0.000	0.000
165	A	162	GLY	0	0.031	0.021	36.803	0.159	0.159	0.000	0.000	0.000	0.000
166	A	163	PHE	0	0.035	0.005	32.268	-0.205	-0.205	0.000	0.000	0.000	0.000
167	A	164	THR	0	0.002	-0.033	32.222	0.152	0.152	0.000	0.000	0.000	0.000
168	A	165	GLU	-1	-0.918	-0.954	34.388	-8.604	-8.604	0.000	0.000	0.000	0.000
169	A	166	VAL	0	-0.035	-0.014	36.092	0.196	0.196	0.000	0.000	0.000	0.000
170	A	167	LEU	0	-0.051	-0.023	36.981	0.195	0.195	0.000	0.000	0.000	0.000
171	A	168	PHE	0	-0.040	-0.027	36.382	0.130	0.130	0.000	0.000	0.000	0.000
172	A	169	PRO	0	-0.010	-0.012	37.031	-0.180	-0.180	0.000	0.000	0.000	0.000
173	A	170	GLY	0	-0.064	-0.025	37.799	-0.060	-0.060	0.000	0.000	0.000	0.000
174	A	171	LEU	-1	-0.971	-0.959	32.605	-9.321	-9.321	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)