FMO DATABASE

FMODB ID: 72L5K

Calculation Name: 2B9U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B9U

Chain ID: A

ChEMBL ID:

UniProt ID: Q96Z62

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	175
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1978051.240805
FMO2-HF: Nuclear repulsion	1906440.317273
FMO2-HF: Total energy	-71610.923532
FMO2-MP2: Total energy	-71820.216329

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: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.
-5.473	0.32700000000001	3.055	-3.498	-5.356	-0.015

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 : 0 / q_Mulliken : 0.032 / q_NPA : 0.013

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	PHE	0	-0.024	-0.004	2.962	-0.124	1.573	0.076	-0.747	-1.025	0.001
4	A	4	GLU	-1	-0.809	-0.878	2.763	-12.668	-9.229	0.669	-2.010	-2.098	-0.020
5	A	5	PHE	0	0.001	-0.017	5.433	0.447	0.447	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.804	-0.888	8.316	-1.082	-1.082	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.030	-0.024	11.746	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.031	0.024	14.822	0.044	0.044	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.040	0.031	17.727	0.053	0.053	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.031	-0.011	20.166	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.021	0.006	19.193	0.031	0.031	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.021	0.009	17.783	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.054	-0.029	11.669	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.015	0.021	12.634	0.017	0.017	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.034	-0.023	8.281	-0.120	-0.120	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.834	0.910	8.238	1.479	1.479	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.011	0.014	7.141	-0.773	-0.773	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.796	0.881	2.058	7.942	8.553	2.311	-0.737	-2.185	0.004
19	A	19	VAL	0	-0.002	-0.008	7.914	0.293	0.293	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.038	-0.022	6.531	0.057	0.057	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.030	0.009	12.055	0.069	0.069	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.821	-0.892	15.264	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.967	0.977	18.033	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.814	0.879	17.005	0.104	0.104	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.014	0.017	20.582	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.030	-0.012	15.449	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.000	0.011	11.857	0.029	0.029	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.044	0.016	11.447	-0.077	-0.077	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.825	-0.883	8.380	-0.335	-0.335	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.019	0.007	10.112	-0.248	-0.248	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.024	-0.005	11.287	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.809	0.900	6.233	0.488	0.488	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.006	0.006	9.893	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.825	-0.888	8.273	0.125	0.125	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.812	-0.919	4.816	-1.165	-1.112	-0.001	-0.004	-0.048	0.000
36	A	36	PHE	0	0.042	-0.002	7.348	-0.063	-0.063	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.013	0.004	10.474	0.069	0.069	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.766	0.870	5.619	0.316	0.316	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.049	-0.021	7.048	0.149	0.149	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.845	0.921	11.273	0.557	0.557	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.009	0.016	11.959	0.042	0.042	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.019	-0.008	14.626	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.024	-0.002	16.780	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.014	-0.002	16.922	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.059	-0.022	19.514	0.025	0.025	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.032	0.016	23.074	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.032	-0.030	21.523	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.002	0.032	23.718	0.034	0.034	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.030	0.009	24.272	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.032	-0.006	26.358	0.021	0.021	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.011	0.022	27.721	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.012	-0.005	29.116	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.994	1.008	30.607	0.140	0.140	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.902	0.932	31.970	0.201	0.201	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.024	0.016	32.623	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.053	-0.021	32.301	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.017	-0.002	31.629	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.848	0.921	29.454	0.223	0.223	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.008	0.006	30.048	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.057	-0.006	29.108	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	HIS	0	0.021	-0.012	30.004	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.071	-0.061	28.832	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.017	-0.011	29.577	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.908	0.960	30.433	0.113	0.113	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.054	0.009	31.231	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.114	-0.058	32.463	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.837	0.898	30.670	0.144	0.144	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.792	-0.869	27.564	-0.171	-0.171	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.047	-0.043	25.258	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.013	0.020	21.315	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.843	0.919	20.699	0.298	0.298	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.008	0.001	14.506	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.030	-0.002	17.568	0.026	0.026	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.045	0.005	15.487	-0.062	-0.062	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.006	0.006	18.162	0.064	0.064	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.019	0.010	19.572	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.836	0.882	20.504	0.299	0.299	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.034	0.027	23.660	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.796	0.845	23.215	0.286	0.286	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.044	-0.011	22.319	0.036	0.036	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.007	0.012	23.221	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.751	-0.896	21.501	-0.372	-0.372	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.010	-0.013	23.580	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.010	0.008	22.733	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.017	-0.002	24.675	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.731	-0.805	26.435	-0.225	-0.225	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.004	-0.015	27.823	0.016	0.016	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.836	0.892	23.814	0.261	0.261	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.977	0.970	31.086	0.124	0.124	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.017	0.023	32.468	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.049	-0.029	28.150	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.006	0.002	28.619	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.099	-0.083	26.396	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.042	0.033	29.229	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.021	0.011	31.410	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.887	0.961	27.967	0.182	0.182	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.010	-0.013	26.285	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.002	0.010	20.052	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.869	0.930	23.420	0.260	0.260	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.002	-0.001	18.974	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.778	-0.850	20.622	-0.356	-0.356	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.039	-0.006	16.674	-0.061	-0.061	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.020	-0.049	18.548	0.023	0.023	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.739	-0.835	18.484	-0.373	-0.373	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.917	-0.943	17.836	-0.489	-0.489	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.007	-0.005	15.024	-0.074	-0.074	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.035	-0.020	13.711	-0.173	-0.173	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.007	-0.010	11.578	-0.098	-0.098	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.043	-0.021	10.993	0.149	0.149	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.007	0.008	14.233	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	111	TRP	0	0.016	0.008	14.607	0.051	0.051	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.016	-0.014	16.356	0.018	0.018	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.002	0.015	19.196	0.021	0.021	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.038	0.001	21.277	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.026	-0.016	24.928	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.005	-0.009	23.079	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.021	0.006	26.543	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.048	-0.047	23.653	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.037	0.000	26.437	0.022	0.022	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.020	-0.008	25.454	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.002	-0.011	27.470	0.016	0.016	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.004	0.005	27.882	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.029	0.008	25.788	0.024	0.024	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.876	-0.937	27.618	-0.254	-0.254	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.837	-0.909	29.427	-0.194	-0.194	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.012	-0.022	25.828	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.076	-0.041	24.657	0.024	0.024	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.029	0.026	22.652	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.019	-0.020	19.987	0.038	0.038	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.005	-0.020	21.051	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.028	0.017	16.504	0.037	0.037	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.030	-0.008	20.171	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.075	0.008	18.318	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.006	0.009	21.011	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.001	-0.008	24.263	0.031	0.031	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.790	-0.889	26.998	-0.165	-0.165	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.094	-0.058	28.934	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.007	-0.010	31.402	0.014	0.014	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.057	0.023	34.411	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.016	-0.005	37.265	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.020	-0.001	34.338	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.771	-0.833	33.791	-0.162	-0.162	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.744	0.865	33.947	0.136	0.136	0.000	0.000	0.000	0.000
144	A	144	CYS	0	-0.052	-0.010	33.531	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.019	0.025	32.113	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.000	0.004	34.649	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	147	TYR	0	0.060	0.016	33.684	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.019	-0.009	34.494	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.067	-0.042	32.072	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.037	-0.015	29.819	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.901	-0.940	32.560	-0.199	-0.199	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.012	-0.021	28.443	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.008	0.013	29.757	0.011	0.011	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.074	-0.024	32.080	0.010	0.010	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.891	0.923	35.006	0.140	0.140	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.826	-0.890	38.190	-0.138	-0.138	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.003	-0.005	36.101	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.032	-0.005	36.531	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.016	0.002	36.039	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.034	-0.021	36.804	0.011	0.011	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.828	-0.930	38.738	-0.118	-0.118	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.827	0.890	36.185	0.151	0.151	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.762	-0.886	34.306	-0.178	-0.178	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.041	-0.023	37.488	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.027	-0.005	40.755	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.027	0.022	38.874	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.002	-0.026	38.426	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.057	0.029	33.965	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.896	-0.941	37.292	-0.134	-0.134	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.865	0.924	40.434	0.108	0.108	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.004	0.029	37.223	0.004	0.004	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.840	-0.894	38.550	-0.110	-0.110	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.047	-0.009	34.049	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.031	0.017	29.082	0.004	0.004	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.928	-0.970	32.355	-0.132	-0.132	0.000	0.000	0.000	0.000

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