FMO DATABASE

FMODB ID: P7MZK

Calculation Name: 3D6I-A-Xray33

Preferred Name:

Target Type:

Ligand Name: s,s-(2-hydroxyethyl)thiocysteine

ligand 3-letter code: CME

PDB ID: 3D6I

Chain ID: A

ChEMBL ID:

UniProt ID: Q03835

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	172
LigandResidueName
LigandFragmentNumber	0
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1059708.632193
FMO2-HF: Nuclear repulsion	1010476.668512
FMO2-HF: Total energy	-49231.963681
FMO2-MP2: Total energy	-49373.158198

3D Structure

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:37:PRO)

Summations of interaction energy for fragment #1(A:37:PRO)

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.
-335.996	-323.115	11.305	-10.774	-13.412	-0.091

Interaction energy analysis for fragmet #1(A:37:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / 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	39	ILE	0	-0.031	-0.001	3.610	0.070	2.000	-0.009	-0.821	-1.100	-0.002
4	A	40	GLU	-1	-0.877	-0.921	5.780	-22.360	-22.360	0.000	0.000	0.000	0.000
5	A	41	ILE	0	-0.052	-0.020	8.931	0.778	0.778	0.000	0.000	0.000	0.000
6	A	42	ASN	0	-0.041	-0.035	11.955	-0.281	-0.281	0.000	0.000	0.000	0.000
7	A	43	ASP	-1	-0.744	-0.831	14.811	-16.268	-16.268	0.000	0.000	0.000	0.000
8	A	44	GLN	0	0.026	-0.018	16.279	-0.942	-0.942	0.000	0.000	0.000	0.000
9	A	45	GLU	-1	-0.925	-0.949	18.312	-14.028	-14.028	0.000	0.000	0.000	0.000
10	A	46	GLN	0	-0.003	0.004	10.437	0.513	0.513	0.000	0.000	0.000	0.000
11	A	47	PHE	0	0.038	0.004	13.974	-1.410	-1.410	0.000	0.000	0.000	0.000
12	A	48	THR	0	0.027	0.020	15.000	-0.422	-0.422	0.000	0.000	0.000	0.000
13	A	49	TYR	0	0.007	0.043	12.748	-0.448	-0.448	0.000	0.000	0.000	0.000
14	A	50	LEU	0	-0.028	-0.018	9.406	-0.417	-0.417	0.000	0.000	0.000	0.000
15	A	51	THR	0	0.009	0.021	12.018	-0.968	-0.968	0.000	0.000	0.000	0.000
16	A	52	THR	0	-0.056	-0.043	14.509	1.130	1.130	0.000	0.000	0.000	0.000
17	A	53	THR	0	-0.044	-0.030	16.677	-0.151	-0.151	0.000	0.000	0.000	0.000
18	A	54	ALA	0	-0.038	-0.015	12.405	0.293	0.293	0.000	0.000	0.000	0.000
19	A	55	ALA	0	-0.019	0.007	12.148	-1.694	-1.694	0.000	0.000	0.000	0.000
20	A	56	GLY	0	-0.023	-0.003	13.111	-0.857	-0.857	0.000	0.000	0.000	0.000
21	A	57	ASP	-1	-0.957	-0.983	15.152	-18.107	-18.107	0.000	0.000	0.000	0.000
22	A	58	LYS	1	0.963	0.991	7.524	31.191	31.191	0.000	0.000	0.000	0.000
23	A	59	LEU	0	-0.011	0.018	11.279	1.200	1.200	0.000	0.000	0.000	0.000
24	A	60	ILE	0	0.004	0.004	10.056	-3.181	-3.181	0.000	0.000	0.000	0.000
25	A	61	VAL	0	-0.028	-0.013	8.702	2.711	2.711	0.000	0.000	0.000	0.000
26	A	62	LEU	0	0.008	0.009	9.567	-3.024	-3.024	0.000	0.000	0.000	0.000
27	A	63	TYR	0	-0.017	-0.012	10.743	1.612	1.612	0.000	0.000	0.000	0.000
28	A	64	PHE	0	0.074	0.038	12.574	-0.671	-0.671	0.000	0.000	0.000	0.000
29	A	65	HIS	0	-0.018	-0.015	12.963	-0.777	-0.777	0.000	0.000	0.000	0.000
30	A	66	THR	0	0.067	0.042	16.181	0.243	0.243	0.000	0.000	0.000	0.000
31	A	67	SER	0	-0.071	-0.015	16.759	-0.294	-0.294	0.000	0.000	0.000	0.000
32	A	68	TRP	0	0.099	0.060	17.749	0.277	0.277	0.000	0.000	0.000	0.000
33	A	69	ALA	0	-0.121	-0.089	21.110	0.099	0.099	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.769	-0.880	19.311	-15.541	-15.541	0.000	0.000	0.000	0.000
35	A	71	PRO	0	-0.063	-0.018	18.835	-0.838	-0.838	0.000	0.000	0.000	0.000
36	A	72	CYS	0	0.057	0.027	17.244	-0.472	-0.472	0.000	0.000	0.000	0.000
37	A	73	LYS	1	0.945	0.995	14.366	17.486	17.486	0.000	0.000	0.000	0.000
38	A	74	ALA	0	0.010	0.002	13.563	-1.820	-1.820	0.000	0.000	0.000	0.000
39	A	75	LEU	0	0.019	0.010	13.556	-1.390	-1.390	0.000	0.000	0.000	0.000
40	A	76	LYS	1	0.969	1.005	8.569	26.301	26.301	0.000	0.000	0.000	0.000
41	A	77	GLN	0	-0.038	-0.016	9.032	-2.483	-2.483	0.000	0.000	0.000	0.000
42	A	78	VAL	0	0.015	0.013	8.879	-2.673	-2.673	0.000	0.000	0.000	0.000
43	A	79	PHE	0	0.033	0.025	7.685	-2.804	-2.804	0.000	0.000	0.000	0.000
44	A	80	GLU	-1	-0.863	-0.933	3.866	-44.881	-44.772	0.000	-0.025	-0.085	0.000
45	A	81	ALA	0	0.008	0.017	4.561	-9.749	-9.619	-0.001	-0.010	-0.118	0.000
46	A	82	ILE	0	0.025	0.020	5.933	-2.866	-2.866	0.000	0.000	0.000	0.000
47	A	83	SER	0	-0.017	-0.012	2.817	-14.623	-12.266	1.194	-1.510	-2.041	-0.017
48	A	84	ASN	0	-0.035	-0.004	2.090	-52.840	-50.723	9.258	-5.301	-6.073	-0.044
49	A	85	GLU	-1	-0.791	-0.866	2.918	-23.282	-23.473	0.046	0.424	-0.279	0.000
50	A	86	PRO	0	0.039	0.028	5.611	-4.358	-4.358	0.000	0.000	0.000	0.000
51	A	87	SER	0	-0.026	-0.014	6.961	-0.594	-0.594	0.000	0.000	0.000	0.000
52	A	88	ASN	0	-0.001	-0.001	5.797	6.967	6.967	0.000	0.000	0.000	0.000
53	A	89	SER	0	-0.021	-0.001	3.963	-3.215	-3.161	-0.001	-0.022	-0.032	0.000
54	A	90	ASN	0	-0.020	-0.009	5.042	-1.900	-1.876	-0.001	0.000	-0.023	0.000
55	A	91	VAL	0	-0.003	0.016	6.506	4.357	4.357	0.000	0.000	0.000	0.000
56	A	92	SER	0	-0.054	-0.024	5.480	-9.091	-9.091	0.000	0.000	0.000	0.000
57	A	93	PHE	0	0.010	-0.004	3.501	4.111	4.572	0.000	-0.121	-0.340	0.000
58	A	94	LEU	0	0.027	0.013	6.190	-3.944	-3.944	0.000	0.000	0.000	0.000
59	A	95	SER	0	-0.050	-0.030	8.705	0.397	0.397	0.000	0.000	0.000	0.000
60	A	96	ILE	0	0.028	0.009	10.176	0.200	0.200	0.000	0.000	0.000	0.000
61	A	97	ASP	-1	-0.750	-0.847	13.788	-16.437	-16.437	0.000	0.000	0.000	0.000
62	A	98	ALA	0	0.026	-0.012	16.030	0.497	0.497	0.000	0.000	0.000	0.000
63	A	99	ASP	-1	-0.952	-0.983	19.165	-12.574	-12.574	0.000	0.000	0.000	0.000
64	A	100	GLU	-1	-0.898	-0.932	16.863	-16.795	-16.795	0.000	0.000	0.000	0.000
65	A	101	ASN	0	-0.034	-0.010	15.556	0.121	0.121	0.000	0.000	0.000	0.000
66	A	102	SER	0	0.038	0.015	19.401	-0.287	-0.287	0.000	0.000	0.000	0.000
67	A	103	GLU	-1	-0.876	-0.939	22.524	-11.757	-11.757	0.000	0.000	0.000	0.000
68	A	104	ILE	0	-0.001	0.002	16.499	0.038	0.038	0.000	0.000	0.000	0.000
69	A	105	SER	0	-0.033	-0.038	20.451	-0.408	-0.408	0.000	0.000	0.000	0.000
70	A	106	GLU	-1	-0.967	-0.970	21.603	-10.980	-10.980	0.000	0.000	0.000	0.000
71	A	107	LEU	0	-0.038	-0.008	20.959	0.267	0.267	0.000	0.000	0.000	0.000
72	A	108	PHE	0	-0.062	-0.048	18.680	-0.133	-0.133	0.000	0.000	0.000	0.000
73	A	109	GLU	-1	-0.961	-0.966	22.355	-11.513	-11.513	0.000	0.000	0.000	0.000
74	A	110	ILE	0	-0.070	-0.023	19.681	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	111	SER	0	-0.018	-0.016	23.173	0.441	0.441	0.000	0.000	0.000	0.000
76	A	112	ALA	0	-0.057	-0.034	23.457	0.412	0.412	0.000	0.000	0.000	0.000
77	A	113	VAL	0	-0.011	0.036	18.507	-0.658	-0.658	0.000	0.000	0.000	0.000
78	A	114	PRO	0	-0.033	-0.038	16.267	0.634	0.634	0.000	0.000	0.000	0.000
79	A	115	TYR	0	-0.038	-0.041	16.831	0.729	0.729	0.000	0.000	0.000	0.000
80	A	116	PHE	0	-0.017	-0.008	11.272	-1.263	-1.263	0.000	0.000	0.000	0.000
81	A	117	ILE	0	0.028	0.023	14.593	1.292	1.292	0.000	0.000	0.000	0.000
82	A	118	ILE	0	-0.024	-0.004	13.206	-1.712	-1.712	0.000	0.000	0.000	0.000
83	A	119	ILE	0	0.031	0.009	14.090	1.586	1.586	0.000	0.000	0.000	0.000
84	A	120	HIS	0	-0.019	-0.028	14.571	-0.424	-0.424	0.000	0.000	0.000	0.000
85	A	121	LYS	1	0.930	0.961	16.785	16.308	16.308	0.000	0.000	0.000	0.000
86	A	122	GLY	0	0.025	0.010	18.318	0.959	0.959	0.000	0.000	0.000	0.000
87	A	123	THR	0	-0.069	-0.018	19.904	0.801	0.801	0.000	0.000	0.000	0.000
88	A	124	ILE	0	0.033	0.009	18.984	-1.072	-1.072	0.000	0.000	0.000	0.000
89	A	125	LEU	0	-0.058	-0.016	16.851	0.724	0.724	0.000	0.000	0.000	0.000
90	A	126	LYS	1	0.933	0.945	17.896	15.091	15.091	0.000	0.000	0.000	0.000
91	A	127	GLU	-1	-0.775	-0.841	18.008	-15.255	-15.255	0.000	0.000	0.000	0.000
92	A	128	LEU	0	-0.029	-0.022	16.815	0.599	0.599	0.000	0.000	0.000	0.000
93	A	129	SER	0	0.042	0.040	18.626	-0.848	-0.848	0.000	0.000	0.000	0.000
94	A	130	GLY	0	-0.038	-0.049	17.418	0.259	0.259	0.000	0.000	0.000	0.000
95	A	131	ALA	0	0.035	0.012	18.022	0.604	0.604	0.000	0.000	0.000	0.000
96	A	132	ASP	-1	-0.844	-0.907	18.937	-15.834	-15.834	0.000	0.000	0.000	0.000
97	A	133	PRO	0	0.017	-0.002	14.266	-0.553	-0.553	0.000	0.000	0.000	0.000
98	A	134	LYS	1	0.927	0.975	15.310	13.387	13.387	0.000	0.000	0.000	0.000
99	A	135	GLU	-1	-0.917	-0.966	17.742	-15.054	-15.054	0.000	0.000	0.000	0.000
100	A	136	TYR	0	0.029	-0.009	8.650	0.555	0.555	0.000	0.000	0.000	0.000
101	A	137	VAL	0	0.008	0.004	11.917	-0.684	-0.684	0.000	0.000	0.000	0.000
102	A	138	SER	0	-0.032	-0.008	14.082	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	139	LEU	0	0.062	0.050	16.407	0.276	0.276	0.000	0.000	0.000	0.000
104	A	140	LEU	0	-0.001	0.001	8.957	0.170	0.170	0.000	0.000	0.000	0.000
105	A	141	GLU	-1	-0.820	-0.913	12.145	-25.042	-25.042	0.000	0.000	0.000	0.000
106	A	142	ASP	-1	-0.683	-0.803	14.936	-14.769	-14.769	0.000	0.000	0.000	0.000
107	A	143	CME	0	-0.082	-0.023	15.000	0.809	0.809	0.000	0.000	0.000	0.000
108	A	144	LYS	1	0.854	0.894	10.063	28.127	28.127	0.000	0.000	0.000	0.000
109	A	145	ASN	0	-0.078	-0.030	14.665	1.051	1.051	0.000	0.000	0.000	0.000
110	A	146	SER	0	-0.027	-0.014	18.020	0.895	0.895	0.000	0.000	0.000	0.000
111	A	147	VAL	0	-0.039	-0.019	15.358	0.713	0.713	0.000	0.000	0.000	0.000
112	A	148	ASN	-1	-0.984	-0.970	14.763	-15.689	-15.689	0.000	0.000	0.000	0.000
113	A	616	SO4	-2	-1.709	-1.834	20.105	-28.778	-28.778	0.000	0.000	0.000	0.000
114	A	617	HOH	0	-0.005	0.012	6.530	2.744	2.744	0.000	0.000	0.000	0.000
115	A	622	HOH	0	0.025	0.020	22.159	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	623	HOH	0	-0.027	-0.026	12.047	0.390	0.390	0.000	0.000	0.000	0.000
117	A	625	HOH	0	-0.011	-0.021	7.650	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	626	HOH	0	-0.028	-0.020	14.859	-0.321	-0.321	0.000	0.000	0.000	0.000
119	A	628	HOH	0	0.001	0.004	17.187	-0.242	-0.242	0.000	0.000	0.000	0.000
120	A	629	HOH	0	-0.030	-0.017	22.923	0.244	0.244	0.000	0.000	0.000	0.000
121	A	630	HOH	0	-0.024	-0.021	19.217	0.187	0.187	0.000	0.000	0.000	0.000
122	A	631	HOH	0	-0.033	-0.017	21.962	0.178	0.178	0.000	0.000	0.000	0.000
123	A	632	HOH	0	-0.029	-0.041	18.524	-0.145	-0.145	0.000	0.000	0.000	0.000
124	A	633	HOH	0	-0.056	-0.040	6.486	-0.819	-0.819	0.000	0.000	0.000	0.000
125	A	634	HOH	0	-0.044	-0.032	18.146	-0.106	-0.106	0.000	0.000	0.000	0.000
126	A	635	HOH	0	-0.072	-0.046	2.944	0.110	0.653	0.037	-0.263	-0.317	-0.002
127	A	637	HOH	0	-0.052	-0.028	24.019	0.218	0.218	0.000	0.000	0.000	0.000
128	A	640	HOH	0	-0.014	-0.015	14.398	-0.645	-0.645	0.000	0.000	0.000	0.000
129	A	641	HOH	0	-0.046	-0.033	20.997	0.305	0.305	0.000	0.000	0.000	0.000
130	A	642	HOH	0	-0.001	-0.050	18.464	0.223	0.223	0.000	0.000	0.000	0.000
131	A	644	HOH	0	-0.088	-0.053	16.629	0.070	0.070	0.000	0.000	0.000	0.000
132	A	646	HOH	0	0.001	-0.004	14.725	0.524	0.524	0.000	0.000	0.000	0.000
133	A	647	HOH	0	-0.003	-0.004	13.342	-0.390	-0.390	0.000	0.000	0.000	0.000
134	A	648	HOH	0	-0.029	-0.023	20.618	-0.106	-0.106	0.000	0.000	0.000	0.000
135	A	649	HOH	0	-0.055	-0.035	7.650	0.277	0.277	0.000	0.000	0.000	0.000
136	A	650	HOH	0	-0.004	-0.002	7.117	-2.044	-2.044	0.000	0.000	0.000	0.000
137	A	651	HOH	0	-0.006	-0.006	8.966	-1.147	-1.147	0.000	0.000	0.000	0.000
138	A	652	HOH	0	-0.013	-0.020	9.652	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	654	HOH	0	-0.038	-0.036	2.857	-0.594	0.331	0.191	-0.520	-0.596	-0.004
140	A	655	HOH	0	0.005	0.005	3.270	6.650	7.364	0.022	-0.386	-0.349	-0.001
141	A	656	HOH	0	-0.006	0.000	10.990	-0.092	-0.092	0.000	0.000	0.000	0.000
142	A	657	HOH	0	0.003	0.001	10.433	-1.246	-1.246	0.000	0.000	0.000	0.000
143	A	658	HOH	0	0.033	0.019	23.314	-0.216	-0.216	0.000	0.000	0.000	0.000
144	A	659	HOH	0	-0.012	-0.022	11.688	-1.059	-1.059	0.000	0.000	0.000	0.000
145	A	660	HOH	0	0.002	0.000	2.966	-11.257	-9.634	0.192	-0.952	-0.864	-0.010
146	A	661	HOH	0	-0.031	-0.026	2.604	-1.623	-0.110	0.328	-0.957	-0.884	-0.008
147	A	662	HOH	0	-0.035	-0.023	17.416	0.223	0.223	0.000	0.000	0.000	0.000
148	A	663	HOH	0	-0.009	-0.007	12.518	-0.647	-0.647	0.000	0.000	0.000	0.000
149	A	664	HOH	0	0.027	0.022	9.027	0.253	0.253	0.000	0.000	0.000	0.000
150	A	666	HOH	0	-0.006	0.000	15.932	0.361	0.361	0.000	0.000	0.000	0.000
151	A	667	HOH	0	-0.072	-0.055	18.315	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	668	HOH	0	-0.058	-0.035	22.183	0.214	0.214	0.000	0.000	0.000	0.000
153	A	669	HOH	0	-0.066	-0.058	17.994	0.007	0.007	0.000	0.000	0.000	0.000
154	A	670	HOH	0	-0.050	-0.028	9.531	-0.302	-0.302	0.000	0.000	0.000	0.000
155	A	671	HOH	0	-0.007	-0.008	9.592	-1.246	-1.246	0.000	0.000	0.000	0.000
156	A	672	HOH	0	-0.051	-0.025	15.044	0.084	0.084	0.000	0.000	0.000	0.000
157	A	673	HOH	0	-0.044	-0.027	3.250	-5.377	-4.805	0.049	-0.310	-0.311	-0.003
158	A	674	HOH	0	-0.032	-0.017	7.475	0.349	0.349	0.000	0.000	0.000	0.000
159	A	675	HOH	0	-0.062	-0.048	13.821	-0.374	-0.374	0.000	0.000	0.000	0.000
160	A	680	HOH	0	-0.033	-0.015	22.820	0.101	0.101	0.000	0.000	0.000	0.000
161	A	681	HOH	0	-0.028	-0.027	17.718	0.182	0.182	0.000	0.000	0.000	0.000
162	A	682	HOH	0	-0.050	-0.039	20.089	0.049	0.049	0.000	0.000	0.000	0.000
163	A	684	HOH	0	-0.027	-0.018	21.545	0.175	0.175	0.000	0.000	0.000	0.000
164	A	685	HOH	0	-0.048	-0.027	20.892	0.324	0.324	0.000	0.000	0.000	0.000
165	A	687	HOH	0	-0.009	-0.012	9.709	-0.675	-0.675	0.000	0.000	0.000	0.000
166	A	688	HOH	0	-0.029	-0.020	24.799	0.034	0.034	0.000	0.000	0.000	0.000
167	A	689	HOH	0	-0.075	-0.050	18.573	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	690	HOH	0	0.031	0.019	21.772	0.047	0.047	0.000	0.000	0.000	0.000
169	A	692	HOH	0	-0.051	-0.030	23.038	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	622	HOH	0	-0.020	-0.033	12.546	-0.682	-0.682	0.000	0.000	0.000	0.000
171	B	653	HOH	0	0.000	0.000	7.042	-1.702	-1.702	0.000	0.000	0.000	0.000
172	B	661	HOH	0	0.004	-0.007	13.902	-0.368	-0.368	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:PRO)