FMO DATABASE

FMODB ID: 4JKRN

Calculation Name: 1GFF-2-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GFF

Chain ID: 2

ChEMBL ID:

UniProt ID: P03642

Base Structure: X-ray

Registration Date: 2023-09-23

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	177
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1686063.939814
FMO2-HF: Nuclear repulsion	1620473.336039
FMO2-HF: Total energy	-65590.603775
FMO2-MP2: Total energy	-65783.478353

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(2:1:MET)

Summations of interaction energy for fragment #1(2:1: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.
0.04	2.123	0.005	-1.015	-1.072	0.004

Interaction energy analysis for fragmet #1(2:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / 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	2	3	GLN	0	0.040	0.028	3.678	-0.489	1.594	0.005	-1.015	-1.072	0.004
4	2	4	LYS	1	0.968	0.986	6.034	-0.294	-0.294	0.000	0.000	0.000	0.000
5	2	5	PHE	0	0.003	-0.005	7.924	0.051	0.051	0.000	0.000	0.000	0.000
6	2	6	ILE	0	0.013	0.006	11.255	0.044	0.044	0.000	0.000	0.000	0.000
7	2	7	SER	0	-0.039	-0.040	12.632	0.109	0.109	0.000	0.000	0.000	0.000
8	2	8	LYS	1	0.872	0.930	15.366	-0.265	-0.265	0.000	0.000	0.000	0.000
9	2	9	HIS	0	0.018	-0.007	18.540	-0.021	-0.021	0.000	0.000	0.000	0.000
10	2	10	ASN	0	0.006	0.031	17.910	0.011	0.011	0.000	0.000	0.000	0.000
11	2	11	ALA	0	0.047	0.032	20.286	-0.003	-0.003	0.000	0.000	0.000	0.000
12	2	12	PRO	0	-0.005	0.007	22.646	-0.019	-0.019	0.000	0.000	0.000	0.000
13	2	13	ILE	0	-0.005	-0.010	22.636	0.002	0.002	0.000	0.000	0.000	0.000
14	2	14	ASN	0	-0.034	-0.016	24.756	-0.004	-0.004	0.000	0.000	0.000	0.000
15	2	15	SER	0	-0.004	-0.007	27.108	0.006	0.006	0.000	0.000	0.000	0.000
16	2	16	THR	0	0.008	0.021	29.059	-0.005	-0.005	0.000	0.000	0.000	0.000
17	2	17	GLN	0	0.008	-0.003	32.396	0.007	0.007	0.000	0.000	0.000	0.000
18	2	18	LEU	0	0.003	-0.009	33.807	0.000	0.000	0.000	0.000	0.000	0.000
19	2	19	ALA	0	0.020	0.001	36.300	0.002	0.002	0.000	0.000	0.000	0.000
20	2	20	ALA	0	-0.003	0.003	39.094	-0.002	-0.002	0.000	0.000	0.000	0.000
21	2	21	THR	0	-0.007	0.002	41.003	0.003	0.003	0.000	0.000	0.000	0.000
22	2	22	LYS	1	0.853	0.927	40.019	-0.011	-0.011	0.000	0.000	0.000	0.000
23	2	23	THR	0	0.039	0.006	43.158	0.001	0.001	0.000	0.000	0.000	0.000
24	2	24	PRO	0	-0.025	0.004	40.884	-0.001	-0.001	0.000	0.000	0.000	0.000
25	2	25	ALA	0	0.065	0.024	42.852	0.002	0.002	0.000	0.000	0.000	0.000
26	2	26	VAL	0	0.068	0.019	43.739	0.001	0.001	0.000	0.000	0.000	0.000
27	2	27	ALA	0	-0.027	0.002	44.095	0.001	0.001	0.000	0.000	0.000	0.000
28	2	28	ALA	0	0.049	0.022	40.121	-0.002	-0.002	0.000	0.000	0.000	0.000
29	2	29	PRO	0	-0.019	-0.007	41.936	-0.002	-0.002	0.000	0.000	0.000	0.000
30	2	30	VAL	0	0.005	0.017	38.735	0.003	0.003	0.000	0.000	0.000	0.000
31	2	31	LEU	0	-0.021	-0.017	34.604	-0.003	-0.003	0.000	0.000	0.000	0.000
32	2	32	SER	0	-0.025	-0.024	36.493	-0.004	-0.004	0.000	0.000	0.000	0.000
33	2	33	VAL	0	0.016	0.013	38.569	0.002	0.002	0.000	0.000	0.000	0.000
34	2	34	PRO	0	0.020	0.024	37.178	-0.002	-0.002	0.000	0.000	0.000	0.000
35	2	35	ASN	0	0.011	-0.002	33.877	-0.004	-0.004	0.000	0.000	0.000	0.000
36	2	36	LEU	0	0.064	0.034	35.858	0.004	0.004	0.000	0.000	0.000	0.000
37	2	37	SER	0	-0.011	-0.008	31.805	0.000	0.000	0.000	0.000	0.000	0.000
38	2	38	ARG	1	0.801	0.880	27.939	0.030	0.030	0.000	0.000	0.000	0.000
39	2	39	SER	0	-0.005	-0.001	29.329	-0.007	-0.007	0.000	0.000	0.000	0.000
40	2	40	THR	0	0.025	0.024	25.568	0.013	0.013	0.000	0.000	0.000	0.000
41	2	41	ILE	0	-0.020	-0.004	28.173	-0.008	-0.008	0.000	0.000	0.000	0.000
42	2	42	LEU	0	0.006	0.006	28.622	0.007	0.007	0.000	0.000	0.000	0.000
43	2	43	ILE	0	0.025	0.006	30.793	-0.005	-0.005	0.000	0.000	0.000	0.000
44	2	44	ASN	0	0.036	0.034	33.888	0.008	0.008	0.000	0.000	0.000	0.000
45	2	45	ALA	0	0.018	0.004	35.679	-0.002	-0.002	0.000	0.000	0.000	0.000
46	2	46	THR	0	-0.038	-0.012	37.625	0.003	0.003	0.000	0.000	0.000	0.000
47	2	47	THR	0	-0.016	-0.009	38.869	0.000	0.000	0.000	0.000	0.000	0.000
48	2	48	THR	0	0.003	0.000	41.802	0.001	0.001	0.000	0.000	0.000	0.000
49	2	49	ALA	0	-0.017	-0.010	44.199	0.002	0.002	0.000	0.000	0.000	0.000
50	2	50	VAL	0	-0.044	-0.019	43.815	-0.002	-0.002	0.000	0.000	0.000	0.000
51	2	51	THR	0	-0.001	-0.001	44.279	0.003	0.003	0.000	0.000	0.000	0.000
52	2	52	THR	0	-0.035	-0.030	45.019	-0.002	-0.002	0.000	0.000	0.000	0.000
53	2	53	HIS	0	0.052	0.047	39.166	0.000	0.000	0.000	0.000	0.000	0.000
54	2	54	SER	0	-0.055	-0.013	41.877	-0.003	-0.003	0.000	0.000	0.000	0.000
55	2	55	GLY	0	0.044	0.020	39.397	0.004	0.004	0.000	0.000	0.000	0.000
56	2	56	LEU	0	-0.031	-0.007	36.640	-0.005	-0.005	0.000	0.000	0.000	0.000
57	2	57	CYS	0	0.012	0.017	35.967	0.005	0.005	0.000	0.000	0.000	0.000
58	2	58	HIS	0	-0.041	-0.017	30.635	-0.004	-0.004	0.000	0.000	0.000	0.000
59	2	59	VAL	0	-0.011	0.000	33.190	0.005	0.005	0.000	0.000	0.000	0.000
60	2	60	VAL	0	-0.063	-0.018	31.897	-0.005	-0.005	0.000	0.000	0.000	0.000
61	2	61	ARG	1	0.872	0.918	34.904	0.008	0.008	0.000	0.000	0.000	0.000
62	2	62	ILE	0	-0.012	-0.011	33.701	-0.001	-0.001	0.000	0.000	0.000	0.000
63	2	63	ASP	-1	-0.889	-0.946	35.442	-0.016	-0.016	0.000	0.000	0.000	0.000
64	2	64	GLH	0	-0.037	-0.040	36.517	0.000	0.000	0.000	0.000	0.000	0.000
65	2	65	THR	0	-0.031	-0.031	37.937	0.000	0.000	0.000	0.000	0.000	0.000
66	2	66	ASN	0	0.019	0.026	32.424	-0.002	-0.002	0.000	0.000	0.000	0.000
67	2	67	PRO	0	0.029	0.006	36.719	0.004	0.004	0.000	0.000	0.000	0.000
68	2	68	THR	0	-0.059	-0.028	31.791	0.004	0.004	0.000	0.000	0.000	0.000
69	2	69	ASN	0	0.052	0.026	34.818	0.001	0.001	0.000	0.000	0.000	0.000
70	2	70	HIS	0	0.015	0.014	31.946	0.000	0.000	0.000	0.000	0.000	0.000
71	2	71	HIS	0	-0.020	-0.022	30.157	-0.011	-0.011	0.000	0.000	0.000	0.000
72	2	72	ALA	0	0.014	0.016	25.210	0.008	0.008	0.000	0.000	0.000	0.000
73	2	73	LEU	0	0.014	0.012	27.352	-0.013	-0.013	0.000	0.000	0.000	0.000
74	2	74	SER	0	0.003	0.013	23.021	0.010	0.010	0.000	0.000	0.000	0.000
75	2	75	ILE	0	0.003	-0.008	24.544	-0.016	-0.016	0.000	0.000	0.000	0.000
76	2	76	ALA	0	-0.016	-0.025	22.056	0.020	0.020	0.000	0.000	0.000	0.000
77	2	77	GLY	0	0.024	0.022	23.806	-0.017	-0.017	0.000	0.000	0.000	0.000
78	2	78	SER	0	-0.071	-0.045	23.119	0.022	0.022	0.000	0.000	0.000	0.000
79	2	79	LEU	0	-0.032	0.020	25.502	-0.013	-0.013	0.000	0.000	0.000	0.000
80	2	80	SER	0	0.032	0.010	28.702	0.011	0.011	0.000	0.000	0.000	0.000
81	2	81	ASN	0	-0.066	-0.048	30.872	-0.002	-0.002	0.000	0.000	0.000	0.000
82	2	82	VAL	0	-0.004	0.002	30.733	-0.003	-0.003	0.000	0.000	0.000	0.000
83	2	83	PRO	0	0.048	0.021	33.711	0.003	0.003	0.000	0.000	0.000	0.000
84	2	84	ALA	0	0.009	0.003	32.750	0.005	0.005	0.000	0.000	0.000	0.000
85	2	85	ASP	-1	-0.791	-0.857	32.878	0.070	0.070	0.000	0.000	0.000	0.000
86	2	86	MET	0	-0.073	-0.018	32.372	0.001	0.001	0.000	0.000	0.000	0.000
87	2	87	ILE	0	0.018	0.015	30.866	0.010	0.010	0.000	0.000	0.000	0.000
88	2	88	ALA	0	0.001	0.000	28.695	-0.009	-0.009	0.000	0.000	0.000	0.000
89	2	89	PHE	0	0.007	-0.003	29.756	0.010	0.010	0.000	0.000	0.000	0.000
90	2	90	ALA	0	0.003	0.004	29.641	-0.007	-0.007	0.000	0.000	0.000	0.000
91	2	91	ILE	0	-0.025	-0.021	31.692	0.001	0.001	0.000	0.000	0.000	0.000
92	2	92	ARG	1	0.786	0.880	34.539	-0.033	-0.033	0.000	0.000	0.000	0.000
93	2	93	PHE	0	0.016	0.001	37.007	0.001	0.001	0.000	0.000	0.000	0.000
94	2	94	GLU	-1	-0.712	-0.843	40.660	0.020	0.020	0.000	0.000	0.000	0.000
95	2	95	VAL	0	-0.043	-0.014	43.441	0.001	0.001	0.000	0.000	0.000	0.000
96	2	96	ALA	0	0.035	0.009	46.367	-0.001	-0.001	0.000	0.000	0.000	0.000
97	2	97	ASP	-1	-0.873	-0.953	46.838	-0.001	-0.001	0.000	0.000	0.000	0.000
98	2	98	GLY	0	0.015	0.018	46.266	-0.001	-0.001	0.000	0.000	0.000	0.000
99	2	99	VAL	0	-0.075	-0.025	47.137	-0.001	-0.001	0.000	0.000	0.000	0.000
100	2	100	VAL	0	-0.002	0.007	43.025	0.001	0.001	0.000	0.000	0.000	0.000
101	2	101	PRO	0	-0.020	0.007	41.667	0.000	0.000	0.000	0.000	0.000	0.000
102	2	102	THR	0	-0.010	-0.022	43.313	-0.001	-0.001	0.000	0.000	0.000	0.000
103	2	103	ALA	0	-0.013	-0.012	43.027	0.001	0.001	0.000	0.000	0.000	0.000
104	2	104	VAL	0	-0.009	0.013	39.878	-0.001	-0.001	0.000	0.000	0.000	0.000
105	2	105	PRO	0	-0.006	0.011	42.957	-0.001	-0.001	0.000	0.000	0.000	0.000
106	2	106	ALA	0	-0.029	-0.033	44.852	0.002	0.002	0.000	0.000	0.000	0.000
107	2	107	LEU	0	-0.008	-0.001	44.738	0.002	0.002	0.000	0.000	0.000	0.000
108	2	108	TYR	0	-0.014	-0.013	38.974	-0.001	-0.001	0.000	0.000	0.000	0.000
109	2	109	ASP	-1	-0.790	-0.865	37.448	0.044	0.044	0.000	0.000	0.000	0.000
110	2	110	VAL	0	-0.004	-0.017	35.734	-0.001	-0.001	0.000	0.000	0.000	0.000
111	2	111	TYR	0	0.017	-0.006	31.173	0.001	0.001	0.000	0.000	0.000	0.000
112	2	112	PRO	0	-0.012	0.000	29.962	0.000	0.000	0.000	0.000	0.000	0.000
113	2	113	ILE	0	-0.036	-0.019	25.659	0.002	0.002	0.000	0.000	0.000	0.000
114	2	114	GLU	-1	-0.894	-0.951	20.234	0.290	0.290	0.000	0.000	0.000	0.000
115	2	115	THR	0	-0.084	-0.041	23.392	-0.005	-0.005	0.000	0.000	0.000	0.000
116	2	116	PHE	0	0.019	0.003	20.793	0.006	0.006	0.000	0.000	0.000	0.000
117	2	117	ASN	0	-0.016	-0.015	24.874	-0.008	-0.008	0.000	0.000	0.000	0.000
118	2	118	ASN	0	0.020	0.003	25.384	-0.001	-0.001	0.000	0.000	0.000	0.000
119	2	119	GLY	0	0.026	0.014	27.471	-0.003	-0.003	0.000	0.000	0.000	0.000
120	2	120	LYS	1	0.906	0.948	30.096	-0.070	-0.070	0.000	0.000	0.000	0.000
121	2	121	ALA	0	0.004	0.006	27.192	-0.008	-0.008	0.000	0.000	0.000	0.000
122	2	122	ILE	0	0.004	0.021	26.987	0.009	0.009	0.000	0.000	0.000	0.000
123	2	123	SER	0	-0.017	-0.008	21.905	-0.007	-0.007	0.000	0.000	0.000	0.000
124	2	124	PHE	0	0.070	0.028	22.690	0.008	0.008	0.000	0.000	0.000	0.000
125	2	125	LYS	1	0.859	0.917	16.998	-0.101	-0.101	0.000	0.000	0.000	0.000
126	2	126	ASP	-1	-0.762	-0.865	20.502	0.210	0.210	0.000	0.000	0.000	0.000
127	2	127	ALA	0	-0.050	-0.036	22.272	-0.024	-0.024	0.000	0.000	0.000	0.000
128	2	128	VAL	0	0.027	0.030	24.016	0.012	0.012	0.000	0.000	0.000	0.000
129	2	129	THR	0	-0.013	-0.006	27.495	-0.011	-0.011	0.000	0.000	0.000	0.000
130	2	130	ILE	0	-0.033	-0.012	29.257	0.003	0.003	0.000	0.000	0.000	0.000
131	2	131	ASP	-1	-0.799	-0.872	32.741	0.034	0.034	0.000	0.000	0.000	0.000
132	2	132	SER	0	0.013	-0.001	34.402	-0.001	-0.001	0.000	0.000	0.000	0.000
133	2	133	HIS	0	-0.036	-0.031	36.261	-0.002	-0.002	0.000	0.000	0.000	0.000
134	2	134	PRO	0	0.019	0.011	39.925	0.003	0.003	0.000	0.000	0.000	0.000
135	2	135	ARG	1	0.708	0.817	38.572	-0.036	-0.036	0.000	0.000	0.000	0.000
136	2	136	THR	0	-0.098	-0.059	44.446	0.000	0.000	0.000	0.000	0.000	0.000
137	2	137	VAL	0	0.014	0.001	47.154	-0.001	-0.001	0.000	0.000	0.000	0.000
138	2	138	GLY	0	0.026	0.031	49.244	-0.002	-0.002	0.000	0.000	0.000	0.000
139	2	139	ASN	0	-0.066	-0.050	45.418	-0.001	-0.001	0.000	0.000	0.000	0.000
140	2	140	ASP	-1	-0.699	-0.790	42.195	0.001	0.001	0.000	0.000	0.000	0.000
141	2	141	VAL	0	-0.031	-0.019	37.954	0.003	0.003	0.000	0.000	0.000	0.000
142	2	142	TYR	0	-0.007	-0.019	37.814	-0.004	-0.004	0.000	0.000	0.000	0.000
143	2	143	ALA	0	0.018	0.006	33.862	0.004	0.004	0.000	0.000	0.000	0.000
144	2	144	GLY	0	-0.021	-0.016	31.438	-0.006	-0.006	0.000	0.000	0.000	0.000
145	2	145	ILE	0	-0.015	0.000	28.137	0.007	0.007	0.000	0.000	0.000	0.000
146	2	146	MET	0	-0.013	0.002	32.092	-0.007	-0.007	0.000	0.000	0.000	0.000
147	2	147	LEU	0	-0.007	-0.005	31.045	0.007	0.007	0.000	0.000	0.000	0.000
148	2	148	TRP	0	0.023	-0.009	34.542	-0.007	-0.007	0.000	0.000	0.000	0.000
149	2	149	SER	0	-0.033	-0.056	35.766	0.004	0.004	0.000	0.000	0.000	0.000
150	2	150	ASN	0	-0.009	-0.009	38.209	-0.006	-0.006	0.000	0.000	0.000	0.000
151	2	151	ALA	0	-0.005	-0.015	40.385	-0.004	-0.004	0.000	0.000	0.000	0.000
152	2	152	TRP	0	0.019	0.011	36.693	0.001	0.001	0.000	0.000	0.000	0.000
153	2	153	THR	0	0.002	-0.018	40.429	-0.003	-0.003	0.000	0.000	0.000	0.000
154	2	154	ALA	0	0.043	0.025	41.999	-0.001	-0.001	0.000	0.000	0.000	0.000
155	2	155	SER	0	-0.026	-0.016	39.024	0.001	0.001	0.000	0.000	0.000	0.000
156	2	156	THR	0	-0.002	-0.002	36.828	-0.002	-0.002	0.000	0.000	0.000	0.000
157	2	157	ILE	0	-0.015	0.005	34.332	0.001	0.001	0.000	0.000	0.000	0.000
158	2	158	SER	0	-0.022	-0.022	32.892	0.000	0.000	0.000	0.000	0.000	0.000
159	2	159	GLY	0	0.039	0.011	29.150	0.008	0.008	0.000	0.000	0.000	0.000
160	2	160	VAL	0	-0.041	-0.026	24.675	-0.009	-0.009	0.000	0.000	0.000	0.000
161	2	161	LEU	0	0.028	0.017	27.421	0.013	0.013	0.000	0.000	0.000	0.000
162	2	162	SER	0	-0.046	-0.041	24.948	-0.013	-0.013	0.000	0.000	0.000	0.000
163	2	163	VAL	0	0.065	0.041	26.857	0.014	0.014	0.000	0.000	0.000	0.000
164	2	164	ASN	0	-0.045	-0.045	24.004	-0.013	-0.013	0.000	0.000	0.000	0.000
165	2	165	GLN	0	0.119	0.086	26.844	0.012	0.012	0.000	0.000	0.000	0.000
166	2	166	VAL	0	-0.021	-0.005	23.958	-0.012	-0.012	0.000	0.000	0.000	0.000
167	2	167	ASN	0	0.041	0.017	26.934	0.000	0.000	0.000	0.000	0.000	0.000
168	2	168	ARG	1	0.883	0.938	25.448	0.080	0.080	0.000	0.000	0.000	0.000
169	2	169	GLU	-1	-0.822	-0.910	20.228	-0.054	-0.054	0.000	0.000	0.000	0.000
170	2	170	ALA	0	-0.082	-0.046	21.160	-0.005	-0.005	0.000	0.000	0.000	0.000
171	2	171	THR	0	0.020	0.018	18.611	-0.020	-0.020	0.000	0.000	0.000	0.000
172	2	172	VAL	0	-0.006	-0.001	15.085	0.002	0.002	0.000	0.000	0.000	0.000
173	2	173	LEU	0	0.014	0.005	15.392	-0.007	-0.007	0.000	0.000	0.000	0.000
174	2	174	GLN	0	0.022	0.010	12.107	-0.005	-0.005	0.000	0.000	0.000	0.000
175	2	175	PRO	0	-0.001	-0.006	10.060	0.077	0.077	0.000	0.000	0.000	0.000
176	2	176	LEU	0	0.004	0.006	8.813	-0.029	-0.029	0.000	0.000	0.000	0.000
177	2	177	LYS	1	0.915	0.970	12.754	0.451	0.451	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(2:1:MET)