FMO DATABASE

FMODB ID: 7N1LK

Calculation Name: 6JPR-L-Xray547

Preferred Name:

Target Type:

Ligand Name: phycocyanobilin | n-methyl asparagine | glycerol

Ligand 3-letter code: CYC | MEN | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6JPR

Chain ID: L

ChEMBL ID:

UniProt ID: A0A5H1

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	172
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1508138.673617
FMO2-HF: Nuclear repulsion	1445091.589235
FMO2-HF: Total energy	-63047.084381
FMO2-MP2: Total energy	-63232.675633

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.
-163.485	-151.165	8.034	-9.428	-10.926	-0.107

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 : 0.728 / q_NPA : 0.874

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	ASP	-1	-0.814	-0.908	2.869	-57.935	-54.416	0.282	-2.002	-1.799	-0.014
101	A	101	ASP	-1	-0.813	-0.902	4.312	-56.244	-56.091	-0.001	-0.050	-0.102	0.000
103	A	103	SER	0	0.022	0.010	2.011	-26.834	-23.586	4.918	-4.060	-4.106	-0.058
104	A	104	VAL	0	-0.057	-0.034	2.339	-5.330	-3.533	1.255	-1.133	-1.919	-0.010
105	A	105	LEU	0	0.012	0.012	3.200	9.033	9.113	0.093	0.080	-0.253	-0.001
107	A	107	ASP	-1	-0.874	-0.959	2.668	-69.169	-65.882	1.488	-2.250	-2.525	-0.024
108	A	108	ARG	1	0.869	0.921	4.369	51.598	51.834	-0.001	-0.013	-0.222	0.000
4	A	4	ALA	0	0.027	0.005	5.641	2.407	2.407	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.011	-0.002	9.149	3.144	3.144	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.006	-0.006	6.558	1.588	1.588	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.900	0.955	7.052	31.072	31.072	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.017	-0.009	7.978	2.305	2.305	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.019	0.007	10.235	1.629	1.629	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.027	0.022	6.718	1.569	1.569	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.009	-0.007	8.599	0.097	0.097	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.012	0.006	10.766	1.347	1.347	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.895	-0.945	10.953	-18.458	-18.458	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.062	-0.045	9.864	1.246	1.246	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.768	0.872	12.712	17.321	17.321	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.011	0.006	15.654	0.862	0.862	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.917	-0.933	16.682	-13.623	-13.623	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.015	-0.015	16.698	-0.683	-0.683	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.023	-0.014	14.166	-0.130	-0.130	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.005	-0.017	18.135	0.757	0.757	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.852	-0.929	21.011	-12.730	-12.730	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.052	0.023	22.970	-0.382	-0.382	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.022	-0.005	16.915	-0.203	-0.203	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.006	0.001	18.303	-1.072	-1.072	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.880	-0.941	19.774	-13.332	-13.332	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.044	-0.028	18.522	-0.201	-0.201	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.030	-0.018	13.375	-0.823	-0.823	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.012	0.011	16.763	-0.429	-0.429	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.890	-0.971	19.556	-13.579	-13.579	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.038	-0.008	12.406	-0.108	-0.108	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.009	-0.010	15.353	-0.548	-0.548	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.894	0.965	17.043	12.924	12.924	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.870	-0.929	18.719	-13.907	-13.907	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.025	0.010	15.967	-0.403	-0.403	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.022	-0.020	16.766	-0.857	-0.857	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.856	0.917	19.187	13.889	13.889	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.781	0.852	11.424	24.162	24.162	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.012	0.004	15.260	-0.745	-0.745	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.882	-0.947	16.382	-14.126	-14.126	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.033	-0.015	16.590	0.298	0.298	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.014	0.007	12.378	0.043	0.043	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.014	0.019	15.405	0.087	0.087	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.836	0.924	18.421	13.256	13.256	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.027	0.016	16.268	0.587	0.587	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.035	-0.040	15.979	0.040	0.040	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.057	-0.035	18.150	0.599	0.599	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.061	-0.033	21.354	1.217	1.217	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.031	0.030	18.637	0.331	0.331	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.031	-0.003	20.462	0.184	0.184	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.019	-0.005	23.253	0.397	0.397	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.001	0.006	20.272	0.389	0.389	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.013	0.010	20.061	0.226	0.226	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.010	-0.011	22.738	0.403	0.403	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.065	-0.036	26.222	0.507	0.507	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.033	0.021	23.316	0.306	0.306	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.006	-0.015	24.421	0.177	0.177	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.925	0.986	26.725	10.683	10.683	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.863	-0.952	28.937	-10.257	-10.257	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.026	-0.007	25.285	0.222	0.222	0.000	0.000	0.000	0.000
60	A	60	TRP	0	-0.040	-0.051	27.380	0.338	0.338	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.030	-0.007	31.514	0.316	0.316	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.847	-0.904	30.458	-10.336	-10.336	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.014	0.026	28.863	0.087	0.087	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.080	0.049	33.082	-0.139	-0.139	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.003	-0.023	35.625	-0.090	-0.090	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.034	0.001	28.584	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.013	-0.016	31.747	-0.091	-0.091	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.007	0.015	34.075	0.223	0.223	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.004	-0.023	36.771	-0.188	-0.188	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.003	0.005	37.127	0.114	0.114	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.043	0.037	34.364	-0.166	-0.166	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.004	0.011	27.543	-0.385	-0.385	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.040	0.013	28.491	-0.254	-0.254	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.036	0.038	29.915	0.124	0.124	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.054	-0.037	32.621	-0.179	-0.179	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.071	0.014	31.594	-0.261	-0.261	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.974	0.988	26.043	11.319	11.319	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.840	0.930	27.289	9.497	9.497	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.064	0.046	26.965	-0.420	-0.420	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.009	-0.005	26.217	-0.382	-0.382	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.039	-0.015	23.158	-0.572	-0.572	0.000	0.000	0.000	0.000
82	A	82	CYS	0	0.034	0.018	22.119	-0.562	-0.562	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.005	0.004	22.493	-0.418	-0.418	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.896	0.935	18.719	14.768	14.768	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.792	-0.868	17.766	-17.136	-17.136	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.001	0.002	16.955	-1.093	-1.093	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.920	-0.958	17.375	-17.902	-17.902	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.051	-0.029	12.844	-1.357	-1.357	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.026	0.010	12.683	-2.112	-2.112	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.010	0.015	12.910	-1.440	-1.440	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.944	0.978	11.137	22.848	22.848	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.005	-0.006	6.570	-2.580	-2.580	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.020	0.016	8.512	-3.775	-3.775	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.061	-0.042	10.713	-0.731	-0.731	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.004	-0.004	6.303	0.056	0.056	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.014	0.016	6.551	-3.811	-3.811	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.003	0.004	7.559	0.616	0.616	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.033	-0.012	7.708	1.525	1.525	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.011	0.000	4.872	0.921	0.921	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.018	0.013	6.810	1.247	1.247	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.013	-0.023	5.666	-3.115	-3.115	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.740	-0.839	6.464	-30.530	-30.530	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.031	0.000	7.427	2.965	2.965	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.019	0.005	9.956	2.681	2.681	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.050	-0.019	8.931	4.250	4.250	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.050	0.042	11.398	0.332	0.332	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.017	0.015	14.606	1.468	1.468	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.881	0.932	16.287	17.654	17.654	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.869	-0.948	17.339	-16.403	-16.403	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.042	-0.028	17.521	0.862	0.862	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.056	-0.073	18.886	0.608	0.608	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.012	-0.005	22.407	0.789	0.789	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.033	-0.010	23.136	0.627	0.627	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.074	-0.035	22.415	0.436	0.436	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.010	0.010	25.968	0.432	0.432	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.068	-0.044	23.897	0.358	0.358	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.010	-0.007	25.620	-0.294	-0.294	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.082	0.039	22.820	-0.122	-0.122	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.049	0.020	22.877	-0.368	-0.368	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.034	-0.040	25.264	0.043	0.043	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.002	0.004	19.804	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.019	0.016	20.839	-0.457	-0.457	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.011	0.010	21.897	-0.156	-0.156	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.013	0.004	23.041	0.164	0.164	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.003	-0.003	17.030	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.022	-0.011	20.039	-0.421	-0.421	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.825	0.904	22.473	11.391	11.391	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.015	-0.001	17.609	0.146	0.146	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.814	0.921	19.335	14.999	14.999	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.854	-0.905	20.560	-11.668	-11.668	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.024	0.002	23.583	0.245	0.245	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.015	-0.014	19.191	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.012	-0.006	19.785	0.045	0.045	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.834	0.908	22.530	11.667	11.667	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.019	-0.003	22.227	0.302	0.302	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.020	-0.007	19.059	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.055	-0.043	22.237	0.094	0.094	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.801	-0.872	25.292	-10.393	-10.393	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.032	-0.007	27.471	-0.229	-0.229	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.077	-0.054	30.001	0.497	0.497	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.015	-0.012	29.008	-0.325	-0.325	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.011	0.019	23.446	-0.259	-0.259	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.008	-0.005	26.931	0.553	0.553	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.954	0.976	27.337	9.320	9.320	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.021	0.000	27.344	0.274	0.274	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.822	-0.880	25.945	-12.521	-12.521	0.000	0.000	0.000	0.000
153	A	153	CYS	0	0.023	0.012	21.679	-0.488	-0.488	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.026	-0.030	21.571	-0.855	-0.855	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.026	0.011	19.820	-0.371	-0.371	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.039	0.028	15.188	-0.833	-0.833	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.006	-0.005	17.331	-0.873	-0.873	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.008	0.001	19.171	-0.242	-0.242	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.741	-0.810	12.001	-25.379	-25.379	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.011	0.004	14.362	-1.194	-1.194	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.023	-0.014	15.507	-0.434	-0.434	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.033	-0.027	14.114	-0.570	-0.570	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.021	-0.038	9.057	-1.630	-1.630	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.026	-0.001	12.824	-0.427	-0.427	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.812	-0.894	15.808	-15.525	-15.525	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.804	0.874	9.285	29.334	29.334	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.009	-0.009	13.357	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.030	-0.020	14.741	0.668	0.668	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.002	-0.009	17.306	0.631	0.631	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.036	-0.013	14.649	0.364	0.364	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.056	-0.031	16.656	0.021	0.021	0.000	0.000	0.000	0.000
172	A	172	ALA	-1	-0.865	-0.903	19.169	-13.816	-13.816	0.000	0.000	0.000	0.000

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