FMO DATABASE

FMODB ID: QV47Y

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	OptH
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	-1692197.207317
FMO2-HF: Nuclear repulsion	1626620.341851
FMO2-HF: Total energy	-65576.865466
FMO2-MP2: Total energy	-65771.280226

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.
-2.247	1.106	0.165	-1.774	-1.744	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 : 0.027 / q_NPA : 0.010

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	0.023	0.013	3.000	-2.504	0.849	0.165	-1.774	-1.744	0.004
4	2	4	LYS	1	0.952	0.983	5.689	-0.348	-0.348	0.000	0.000	0.000	0.000
5	2	5	PHE	0	0.035	-0.002	7.645	-0.087	-0.087	0.000	0.000	0.000	0.000
6	2	6	ILE	0	0.030	0.019	11.095	0.023	0.023	0.000	0.000	0.000	0.000
7	2	7	SER	0	-0.037	-0.025	12.573	0.102	0.102	0.000	0.000	0.000	0.000
8	2	8	LYS	1	0.946	0.978	15.240	-0.232	-0.232	0.000	0.000	0.000	0.000
9	2	9	HIS	0	0.007	-0.008	18.231	-0.020	-0.020	0.000	0.000	0.000	0.000
10	2	10	ASN	0	-0.009	0.002	17.887	-0.009	-0.009	0.000	0.000	0.000	0.000
11	2	11	ALA	0	0.023	0.014	20.454	-0.004	-0.004	0.000	0.000	0.000	0.000
12	2	12	PRO	0	0.002	-0.002	23.111	-0.017	-0.017	0.000	0.000	0.000	0.000
13	2	13	ILE	0	0.001	-0.007	23.266	0.001	0.001	0.000	0.000	0.000	0.000
14	2	14	ASN	0	-0.028	-0.011	25.166	-0.001	-0.001	0.000	0.000	0.000	0.000
15	2	15	SER	0	-0.024	0.005	27.666	0.006	0.006	0.000	0.000	0.000	0.000
16	2	16	THR	0	-0.009	-0.006	29.536	-0.005	-0.005	0.000	0.000	0.000	0.000
17	2	17	GLN	0	0.003	-0.017	33.072	0.008	0.008	0.000	0.000	0.000	0.000
18	2	18	LEU	0	-0.008	0.001	34.412	0.001	0.001	0.000	0.000	0.000	0.000
19	2	19	ALA	0	-0.017	-0.026	36.486	0.001	0.001	0.000	0.000	0.000	0.000
20	2	20	ALA	0	0.009	-0.001	39.170	-0.002	-0.002	0.000	0.000	0.000	0.000
21	2	21	THR	0	0.138	-0.174	40.782	0.004	0.004	0.000	0.000	0.000	0.000
22	2	22	LYS	1	0.830	0.910	41.052	-0.019	-0.019	0.000	0.000	0.000	0.000
23	2	23	THR	0	0.005	-0.079	43.473	0.001	0.001	0.000	0.000	0.000	0.000
24	2	24	PRO	0	-0.042	0.033	41.022	-0.002	-0.002	0.000	0.000	0.000	0.000
25	2	25	ALA	0	0.102	0.009	42.887	0.002	0.002	0.000	0.000	0.000	0.000
26	2	26	VAL	0	1.032	0.188	43.616	0.001	0.001	0.000	0.000	0.000	0.000
27	2	27	ALA	0	-0.921	-0.445	43.618	0.002	0.002	0.000	0.000	0.000	0.000
28	2	28	ALA	0	-0.146	-0.227	40.310	-0.002	-0.002	0.000	0.000	0.000	0.000
29	2	29	PRO	0	-0.027	-0.043	42.363	-0.002	-0.002	0.000	0.000	0.000	0.000
30	2	30	VAL	0	-0.016	0.024	39.092	0.003	0.003	0.000	0.000	0.000	0.000
31	2	31	LEU	0	-0.049	-0.019	34.900	-0.003	-0.003	0.000	0.000	0.000	0.000
32	2	32	SER	0	-0.020	0.003	36.164	-0.003	-0.003	0.000	0.000	0.000	0.000
33	2	33	VAL	0	-0.015	-0.008	38.279	0.002	0.002	0.000	0.000	0.000	0.000
34	2	34	PRO	0	0.032	0.015	37.256	-0.002	-0.002	0.000	0.000	0.000	0.000
35	2	35	ASN	0	0.011	0.006	33.594	-0.004	-0.004	0.000	0.000	0.000	0.000
36	2	36	LEU	0	0.029	0.033	35.172	0.002	0.002	0.000	0.000	0.000	0.000
37	2	37	SER	0	0.080	0.017	30.813	0.003	0.003	0.000	0.000	0.000	0.000
38	2	38	ARG	1	0.844	0.935	27.757	0.026	0.026	0.000	0.000	0.000	0.000
39	2	39	SER	0	-0.063	-0.015	29.444	-0.005	-0.005	0.000	0.000	0.000	0.000
40	2	40	THR	0	0.047	-0.004	25.779	0.009	0.009	0.000	0.000	0.000	0.000
41	2	41	ILE	0	0.029	0.019	28.924	-0.008	-0.008	0.000	0.000	0.000	0.000
42	2	42	LEU	0	-0.015	-0.018	29.530	0.007	0.007	0.000	0.000	0.000	0.000
43	2	43	ILE	0	0.167	0.093	31.459	-0.006	-0.006	0.000	0.000	0.000	0.000
44	2	44	ASN	0	0.099	0.060	34.563	0.009	0.009	0.000	0.000	0.000	0.000
45	2	45	ALA	0	-0.029	0.039	35.551	-0.004	-0.004	0.000	0.000	0.000	0.000
46	2	46	THR	0	-0.120	0.184	37.507	0.002	0.002	0.000	0.000	0.000	0.000
47	2	47	THR	0	-0.007	-0.026	38.619	0.000	0.000	0.000	0.000	0.000	0.000
48	2	48	THR	0	-0.034	0.030	41.856	0.001	0.001	0.000	0.000	0.000	0.000
49	2	49	ALA	0	-0.010	-0.191	44.037	0.002	0.002	0.000	0.000	0.000	0.000
50	2	50	VAL	0	0.041	-0.046	43.049	-0.002	-0.002	0.000	0.000	0.000	0.000
51	2	51	THR	0	0.033	0.010	43.848	0.003	0.003	0.000	0.000	0.000	0.000
52	2	52	THR	0	-0.031	-0.051	44.735	-0.002	-0.002	0.000	0.000	0.000	0.000
53	2	53	HIS	0	0.014	0.045	39.143	-0.001	-0.001	0.000	0.000	0.000	0.000
54	2	54	SER	0	0.113	0.497	42.773	-0.002	-0.002	0.000	0.000	0.000	0.000
55	2	55	GLY	0	-0.023	-0.021	39.809	0.003	0.003	0.000	0.000	0.000	0.000
56	2	56	LEU	0	-0.016	0.096	37.000	-0.004	-0.004	0.000	0.000	0.000	0.000
57	2	57	CYS	0	-0.043	-0.025	35.819	0.004	0.004	0.000	0.000	0.000	0.000
58	2	58	HIS	0	0.016	-0.002	30.790	-0.004	-0.004	0.000	0.000	0.000	0.000
59	2	59	VAL	0	0.085	0.065	33.221	0.006	0.006	0.000	0.000	0.000	0.000
60	2	60	VAL	0	-0.146	-0.036	31.532	-0.005	-0.005	0.000	0.000	0.000	0.000
61	2	61	ARG	1	0.990	0.964	34.672	0.006	0.006	0.000	0.000	0.000	0.000
62	2	62	ILE	0	0.003	-0.004	33.529	-0.003	-0.003	0.000	0.000	0.000	0.000
63	2	63	ASP	-1	-0.944	-0.979	34.771	-0.015	-0.015	0.000	0.000	0.000	0.000
64	2	64	GLH	0	-0.188	-0.212	36.272	0.002	0.002	0.000	0.000	0.000	0.000
65	2	65	THR	0	-0.074	-0.091	37.652	-0.001	-0.001	0.000	0.000	0.000	0.000
66	2	66	ASN	0	0.115	0.100	33.277	-0.007	-0.007	0.000	0.000	0.000	0.000
67	2	67	PRO	0	-0.031	0.004	36.737	0.004	0.004	0.000	0.000	0.000	0.000
68	2	68	THR	0	-0.076	-0.025	31.862	0.002	0.002	0.000	0.000	0.000	0.000
69	2	69	ASN	0	0.102	0.020	35.050	0.001	0.001	0.000	0.000	0.000	0.000
70	2	70	HIS	0	0.053	0.041	32.168	0.002	0.002	0.000	0.000	0.000	0.000
71	2	71	HIS	0	-0.045	-0.022	30.109	-0.007	-0.007	0.000	0.000	0.000	0.000
72	2	72	ALA	0	0.015	0.008	25.328	0.008	0.008	0.000	0.000	0.000	0.000
73	2	73	LEU	0	0.003	-0.003	27.395	-0.010	-0.010	0.000	0.000	0.000	0.000
74	2	74	SER	0	0.019	0.018	22.891	0.008	0.008	0.000	0.000	0.000	0.000
75	2	75	ILE	0	0.023	0.009	24.963	-0.016	-0.016	0.000	0.000	0.000	0.000
76	2	76	ALA	0	-0.017	-0.052	22.194	0.015	0.015	0.000	0.000	0.000	0.000
77	2	77	GLY	0	-0.002	0.013	24.115	-0.017	-0.017	0.000	0.000	0.000	0.000
78	2	78	SER	0	-0.064	-0.022	23.690	0.022	0.022	0.000	0.000	0.000	0.000
79	2	79	LEU	0	-0.083	0.015	26.060	-0.014	-0.014	0.000	0.000	0.000	0.000
80	2	80	SER	0	0.060	0.047	28.953	0.011	0.011	0.000	0.000	0.000	0.000
81	2	81	ASN	0	-0.088	-0.049	31.085	-0.001	-0.001	0.000	0.000	0.000	0.000
82	2	82	VAL	0	-0.166	-0.166	30.737	-0.005	-0.005	0.000	0.000	0.000	0.000
83	2	83	PRO	0	0.069	0.040	33.217	0.004	0.004	0.000	0.000	0.000	0.000
84	2	84	ALA	0	0.027	0.016	31.903	0.003	0.003	0.000	0.000	0.000	0.000
85	2	85	ASP	-1	-1.538	-0.843	32.968	0.067	0.067	0.000	0.000	0.000	0.000
86	2	86	MET	0	0.096	0.159	31.116	0.003	0.003	0.000	0.000	0.000	0.000
87	2	87	ILE	0	-0.001	0.016	30.775	0.010	0.010	0.000	0.000	0.000	0.000
88	2	88	ALA	0	0.010	0.000	28.910	-0.008	-0.008	0.000	0.000	0.000	0.000
89	2	89	PHE	0	-0.019	0.000	29.738	0.009	0.009	0.000	0.000	0.000	0.000
90	2	90	ALA	0	-0.020	-0.014	29.924	-0.004	-0.004	0.000	0.000	0.000	0.000
91	2	91	ILE	0	0.018	-0.033	31.963	-0.001	-0.001	0.000	0.000	0.000	0.000
92	2	92	ARG	1	0.824	0.893	34.505	-0.029	-0.029	0.000	0.000	0.000	0.000
93	2	93	PHE	0	0.016	0.017	37.069	0.001	0.001	0.000	0.000	0.000	0.000
94	2	94	GLU	-1	-0.723	-0.848	40.573	0.018	0.018	0.000	0.000	0.000	0.000
95	2	95	VAL	0	-0.053	0.002	43.126	0.001	0.001	0.000	0.000	0.000	0.000
96	2	96	ALA	0	0.058	-0.001	45.672	-0.001	-0.001	0.000	0.000	0.000	0.000
97	2	97	ASP	-1	-0.775	-0.865	46.299	0.001	0.001	0.000	0.000	0.000	0.000
98	2	98	GLY	0	-0.040	0.013	46.313	-0.001	-0.001	0.000	0.000	0.000	0.000
99	2	99	VAL	0	-0.089	-0.035	47.406	-0.001	-0.001	0.000	0.000	0.000	0.000
100	2	100	VAL	0	0.027	0.055	43.340	0.001	0.001	0.000	0.000	0.000	0.000
101	2	101	PRO	0	-0.027	-0.003	41.422	0.001	0.001	0.000	0.000	0.000	0.000
102	2	102	THR	0	-0.040	-0.028	43.784	-0.001	-0.001	0.000	0.000	0.000	0.000
103	2	103	ALA	0	-0.014	-0.040	42.644	0.001	0.001	0.000	0.000	0.000	0.000
104	2	104	VAL	0	-0.021	0.024	39.694	-0.002	-0.002	0.000	0.000	0.000	0.000
105	2	105	PRO	0	0.024	0.008	42.839	0.000	0.000	0.000	0.000	0.000	0.000
106	2	106	ALA	0	-0.034	-0.016	44.514	0.002	0.002	0.000	0.000	0.000	0.000
107	2	107	LEU	0	-0.031	-0.018	44.716	0.002	0.002	0.000	0.000	0.000	0.000
108	2	108	TYR	0	0.024	-0.004	39.296	-0.003	-0.003	0.000	0.000	0.000	0.000
109	2	109	ASP	-1	-0.866	-0.900	37.670	0.040	0.040	0.000	0.000	0.000	0.000
110	2	110	VAL	0	-0.004	-0.024	35.455	0.000	0.000	0.000	0.000	0.000	0.000
111	2	111	TYR	0	0.007	-0.006	31.078	-0.001	-0.001	0.000	0.000	0.000	0.000
112	2	112	PRO	0	0.004	-0.004	29.670	0.001	0.001	0.000	0.000	0.000	0.000
113	2	113	ILE	0	-0.060	-0.033	25.530	0.001	0.001	0.000	0.000	0.000	0.000
114	2	114	GLU	-1	-0.971	-0.972	20.549	0.251	0.251	0.000	0.000	0.000	0.000
115	2	115	THR	0	-0.089	-0.022	23.440	0.004	0.004	0.000	0.000	0.000	0.000
116	2	116	PHE	0	0.039	0.010	20.271	0.003	0.003	0.000	0.000	0.000	0.000
117	2	117	ASN	0	0.038	-0.008	24.649	-0.002	-0.002	0.000	0.000	0.000	0.000
118	2	118	ASN	0	0.019	0.013	25.448	-0.001	-0.001	0.000	0.000	0.000	0.000
119	2	119	GLY	0	0.004	0.008	27.087	-0.004	-0.004	0.000	0.000	0.000	0.000
120	2	120	LYS	1	0.941	0.964	29.514	-0.077	-0.077	0.000	0.000	0.000	0.000
121	2	121	ALA	0	0.051	0.002	26.449	-0.008	-0.008	0.000	0.000	0.000	0.000
122	2	122	ILE	0	-0.040	-0.009	26.233	0.010	0.010	0.000	0.000	0.000	0.000
123	2	123	SER	0	0.006	-0.012	21.210	-0.011	-0.011	0.000	0.000	0.000	0.000
124	2	124	PHE	0	0.069	0.024	22.707	0.003	0.003	0.000	0.000	0.000	0.000
125	2	125	LYS	1	0.920	0.966	17.492	-0.135	-0.135	0.000	0.000	0.000	0.000
126	2	126	ASP	-1	-0.725	-0.862	20.502	0.204	0.204	0.000	0.000	0.000	0.000
127	2	127	ALA	0	-0.094	-0.051	22.279	-0.019	-0.019	0.000	0.000	0.000	0.000
128	2	128	VAL	0	0.039	0.040	24.020	0.010	0.010	0.000	0.000	0.000	0.000
129	2	129	THR	0	-0.050	-0.052	27.098	-0.009	-0.009	0.000	0.000	0.000	0.000
130	2	130	ILE	0	-0.011	0.043	29.373	0.003	0.003	0.000	0.000	0.000	0.000
131	2	131	ASP	-1	-0.764	-0.884	32.868	0.030	0.030	0.000	0.000	0.000	0.000
132	2	132	SER	0	-0.026	-0.013	34.398	-0.001	-0.001	0.000	0.000	0.000	0.000
133	2	133	HIS	0	-0.017	0.007	36.199	-0.001	-0.001	0.000	0.000	0.000	0.000
134	2	134	PRO	0	-0.028	-0.039	39.970	0.003	0.003	0.000	0.000	0.000	0.000
135	2	135	ARG	1	0.763	0.866	38.388	-0.032	-0.032	0.000	0.000	0.000	0.000
136	2	136	THR	0	-0.091	-0.039	44.004	0.000	0.000	0.000	0.000	0.000	0.000
137	2	137	VAL	0	0.002	-0.026	46.806	-0.001	-0.001	0.000	0.000	0.000	0.000
138	2	138	GLY	0	0.015	0.006	48.083	-0.001	-0.001	0.000	0.000	0.000	0.000
139	2	139	ASN	0	-0.002	-0.011	45.780	0.000	0.000	0.000	0.000	0.000	0.000
140	2	140	ASP	-1	-0.685	-0.721	42.263	0.001	0.001	0.000	0.000	0.000	0.000
141	2	141	VAL	0	-0.051	-0.015	37.913	0.003	0.003	0.000	0.000	0.000	0.000
142	2	142	TYR	0	-0.063	-0.096	37.694	-0.003	-0.003	0.000	0.000	0.000	0.000
143	2	143	ALA	0	0.043	0.001	33.531	0.003	0.003	0.000	0.000	0.000	0.000
144	2	144	GLY	0	-0.051	-0.041	31.776	-0.005	-0.005	0.000	0.000	0.000	0.000
145	2	145	ILE	0	-0.031	-0.015	28.290	0.005	0.005	0.000	0.000	0.000	0.000
146	2	146	MET	0	0.014	0.018	31.916	-0.007	-0.007	0.000	0.000	0.000	0.000
147	2	147	LEU	0	-0.021	0.007	31.747	0.007	0.007	0.000	0.000	0.000	0.000
148	2	148	TRP	0	0.008	0.003	34.851	-0.006	-0.006	0.000	0.000	0.000	0.000
149	2	149	SER	0	0.580	-0.114	35.559	0.012	0.012	0.000	0.000	0.000	0.000
150	2	150	ASN	0	0.027	-0.026	37.793	-0.008	-0.008	0.000	0.000	0.000	0.000
151	2	151	ALA	0	0.035	0.005	40.301	-0.004	-0.004	0.000	0.000	0.000	0.000
152	2	152	TRP	0	-0.037	-0.017	36.684	0.002	0.002	0.000	0.000	0.000	0.000
153	2	153	THR	0	0.017	0.230	40.869	-0.004	-0.004	0.000	0.000	0.000	0.000
154	2	154	ALA	0	-0.008	0.020	42.118	0.000	0.000	0.000	0.000	0.000	0.000
155	2	155	SER	0	0.007	-0.026	38.890	0.001	0.001	0.000	0.000	0.000	0.000
156	2	156	THR	0	-0.014	0.002	37.137	-0.002	-0.002	0.000	0.000	0.000	0.000
157	2	157	ILE	0	-0.034	-0.006	34.513	0.002	0.002	0.000	0.000	0.000	0.000
158	2	158	SER	0	-0.003	-0.013	32.578	-0.002	-0.002	0.000	0.000	0.000	0.000
159	2	159	GLY	0	0.058	-0.025	29.196	0.009	0.009	0.000	0.000	0.000	0.000
160	2	160	VAL	0	-0.023	-0.030	25.513	-0.009	-0.009	0.000	0.000	0.000	0.000
161	2	161	LEU	0	-0.014	0.006	27.769	0.012	0.012	0.000	0.000	0.000	0.000
162	2	162	SER	0	0.009	0.007	24.944	-0.017	-0.017	0.000	0.000	0.000	0.000
163	2	163	VAL	0	-0.008	-0.012	26.695	0.013	0.013	0.000	0.000	0.000	0.000
164	2	164	ASN	0	0.012	-0.004	24.772	-0.008	-0.008	0.000	0.000	0.000	0.000
165	2	165	GLN	0	0.025	0.045	27.351	0.009	0.009	0.000	0.000	0.000	0.000
166	2	166	VAL	0	0.019	-0.026	24.092	-0.010	-0.010	0.000	0.000	0.000	0.000
167	2	167	ASN	0	-0.076	-0.012	26.613	0.000	0.000	0.000	0.000	0.000	0.000
168	2	168	ARG	1	0.939	0.963	26.347	0.063	0.063	0.000	0.000	0.000	0.000
169	2	169	GLU	-1	-0.920	-0.954	20.477	-0.043	-0.043	0.000	0.000	0.000	0.000
170	2	170	ALA	0	-0.056	-0.035	21.214	-0.005	-0.005	0.000	0.000	0.000	0.000
171	2	171	THR	0	-0.004	-0.003	18.731	-0.009	-0.009	0.000	0.000	0.000	0.000
172	2	172	VAL	0	0.020	0.008	14.818	0.007	0.007	0.000	0.000	0.000	0.000
173	2	173	LEU	0	0.020	0.016	14.933	0.002	0.002	0.000	0.000	0.000	0.000
174	2	174	GLN	0	0.041	0.031	12.186	0.000	0.000	0.000	0.000	0.000	0.000
175	2	175	PRO	0	0.023	0.000	9.826	0.066	0.066	0.000	0.000	0.000	0.000
176	2	176	LEU	0	-0.017	-0.002	8.435	-0.001	-0.001	0.000	0.000	0.000	0.000
177	2	177	LYS	1	0.903	0.958	12.693	0.436	0.436	0.000	0.000	0.000	0.000

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