FMO DATABASE

FMODB ID: KGZ73

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	OptHSide
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	-1690789.437699
FMO2-HF: Nuclear repulsion	1625202.621662
FMO2-HF: Total energy	-65586.816037
FMO2-MP2: Total energy	-65780.223524

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.
-1.422	1.431	0.043	-1.483	-1.413	0.007

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 : 0.018 / q_NPA : 0.007

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	0.031	0.021	3.360	-1.957	0.896	0.043	-1.483	-1.413	0.007
4	2	4	LYS	1	0.948	0.982	6.104	-0.139	-0.139	0.000	0.000	0.000	0.000
5	2	5	PHE	0	0.040	-0.002	7.950	-0.099	-0.099	0.000	0.000	0.000	0.000
6	2	6	ILE	0	0.020	0.015	11.410	0.034	0.034	0.000	0.000	0.000	0.000
7	2	7	SER	0	-0.039	-0.039	12.851	0.090	0.090	0.000	0.000	0.000	0.000
8	2	8	LYS	1	0.892	0.951	15.548	-0.232	-0.232	0.000	0.000	0.000	0.000
9	2	9	HIS	0	-0.030	-0.026	18.570	-0.019	-0.019	0.000	0.000	0.000	0.000
10	2	10	ASN	0	0.033	0.027	18.263	0.001	0.001	0.000	0.000	0.000	0.000
11	2	11	ALA	0	0.061	0.041	20.768	-0.002	-0.002	0.000	0.000	0.000	0.000
12	2	12	PRO	0	-0.016	0.005	23.254	-0.018	-0.018	0.000	0.000	0.000	0.000
13	2	13	ILE	0	-0.006	-0.017	23.253	-0.001	-0.001	0.000	0.000	0.000	0.000
14	2	14	ASN	0	-0.020	-0.006	25.153	-0.003	-0.003	0.000	0.000	0.000	0.000
15	2	15	SER	0	-0.024	-0.001	27.456	0.006	0.006	0.000	0.000	0.000	0.000
16	2	16	THR	0	-0.002	-0.004	29.361	-0.005	-0.005	0.000	0.000	0.000	0.000
17	2	17	GLN	0	-0.005	-0.010	32.968	0.008	0.008	0.000	0.000	0.000	0.000
18	2	18	LEU	0	0.024	0.007	34.148	0.001	0.001	0.000	0.000	0.000	0.000
19	2	19	ALA	0	0.037	-0.011	36.239	0.000	0.000	0.000	0.000	0.000	0.000
20	2	20	ALA	0	-0.014	-0.006	38.920	-0.002	-0.002	0.000	0.000	0.000	0.000
21	2	21	THR	0	0.008	0.014	40.557	0.003	0.003	0.000	0.000	0.000	0.000
22	2	22	LYS	1	0.864	0.917	40.738	-0.008	-0.008	0.000	0.000	0.000	0.000
23	2	23	THR	0	0.022	0.004	43.324	0.001	0.001	0.000	0.000	0.000	0.000
24	2	24	PRO	0	-0.017	-0.002	40.983	-0.001	-0.001	0.000	0.000	0.000	0.000
25	2	25	ALA	0	0.082	0.017	42.859	0.003	0.003	0.000	0.000	0.000	0.000
26	2	26	VAL	0	0.150	0.095	43.717	0.001	0.001	0.000	0.000	0.000	0.000
27	2	27	ALA	0	-0.072	-0.002	43.818	0.001	0.001	0.000	0.000	0.000	0.000
28	2	28	ALA	0	-0.005	-0.091	40.563	-0.002	-0.002	0.000	0.000	0.000	0.000
29	2	29	PRO	0	-0.019	-0.043	42.496	-0.002	-0.002	0.000	0.000	0.000	0.000
30	2	30	VAL	0	0.004	0.022	39.324	0.003	0.003	0.000	0.000	0.000	0.000
31	2	31	LEU	0	-0.056	-0.020	34.687	-0.003	-0.003	0.000	0.000	0.000	0.000
32	2	32	SER	0	0.025	0.000	36.348	-0.004	-0.004	0.000	0.000	0.000	0.000
33	2	33	VAL	0	-0.033	-0.007	38.261	0.002	0.002	0.000	0.000	0.000	0.000
34	2	34	PRO	0	0.010	0.014	37.415	-0.003	-0.003	0.000	0.000	0.000	0.000
35	2	35	ASN	0	0.021	0.008	34.445	-0.004	-0.004	0.000	0.000	0.000	0.000
36	2	36	LEU	0	0.032	0.026	35.362	0.003	0.003	0.000	0.000	0.000	0.000
37	2	37	SER	0	0.027	-0.003	31.550	0.001	0.001	0.000	0.000	0.000	0.000
38	2	38	ARG	1	0.802	0.888	27.867	0.039	0.039	0.000	0.000	0.000	0.000
39	2	39	SER	0	-0.049	-0.007	29.658	-0.005	-0.005	0.000	0.000	0.000	0.000
40	2	40	THR	0	0.070	0.012	25.741	0.008	0.008	0.000	0.000	0.000	0.000
41	2	41	ILE	0	0.007	0.027	28.893	-0.008	-0.008	0.000	0.000	0.000	0.000
42	2	42	LEU	0	0.007	0.000	28.547	0.006	0.006	0.000	0.000	0.000	0.000
43	2	43	ILE	0	-0.016	0.001	31.195	-0.005	-0.005	0.000	0.000	0.000	0.000
44	2	44	ASN	0	0.128	0.059	34.593	0.008	0.008	0.000	0.000	0.000	0.000
45	2	45	ALA	0	-0.044	0.036	35.312	-0.003	-0.003	0.000	0.000	0.000	0.000
46	2	46	THR	0	-0.043	-0.025	37.258	0.003	0.003	0.000	0.000	0.000	0.000
47	2	47	THR	0	-0.011	-0.022	38.507	0.000	0.000	0.000	0.000	0.000	0.000
48	2	48	THR	0	-0.010	0.017	41.614	0.001	0.001	0.000	0.000	0.000	0.000
49	2	49	ALA	0	-0.022	-0.205	44.253	0.002	0.002	0.000	0.000	0.000	0.000
50	2	50	VAL	0	0.048	-0.047	43.733	-0.002	-0.002	0.000	0.000	0.000	0.000
51	2	51	THR	0	0.015	0.003	44.215	0.003	0.003	0.000	0.000	0.000	0.000
52	2	52	THR	0	-0.050	-0.050	45.112	-0.002	-0.002	0.000	0.000	0.000	0.000
53	2	53	HIS	0	0.013	0.034	39.243	-0.001	-0.001	0.000	0.000	0.000	0.000
54	2	54	SER	0	0.003	0.018	43.024	-0.002	-0.002	0.000	0.000	0.000	0.000
55	2	55	GLY	0	0.008	-0.017	39.892	0.003	0.003	0.000	0.000	0.000	0.000
56	2	56	LEU	0	-0.018	0.103	36.899	-0.004	-0.004	0.000	0.000	0.000	0.000
57	2	57	CYS	0	-0.044	-0.029	35.993	0.005	0.005	0.000	0.000	0.000	0.000
58	2	58	HIS	0	0.007	-0.007	31.212	-0.004	-0.004	0.000	0.000	0.000	0.000
59	2	59	VAL	0	0.058	0.045	33.401	0.006	0.006	0.000	0.000	0.000	0.000
60	2	60	VAL	0	-0.085	-0.037	32.016	-0.005	-0.005	0.000	0.000	0.000	0.000
61	2	61	ARG	1	0.884	0.929	34.965	0.013	0.013	0.000	0.000	0.000	0.000
62	2	62	ILE	0	0.003	-0.005	33.622	-0.004	-0.004	0.000	0.000	0.000	0.000
63	2	63	ASP	-1	-0.911	-0.945	35.179	-0.022	-0.022	0.000	0.000	0.000	0.000
64	2	64	GLH	0	-0.042	-0.060	36.553	0.002	0.002	0.000	0.000	0.000	0.000
65	2	65	THR	0	-0.057	-0.043	37.872	-0.001	-0.001	0.000	0.000	0.000	0.000
66	2	66	ASN	0	0.058	0.015	32.738	-0.004	-0.004	0.000	0.000	0.000	0.000
67	2	67	PRO	0	-0.024	0.004	37.142	0.004	0.004	0.000	0.000	0.000	0.000
68	2	68	THR	0	-0.050	-0.007	32.032	0.003	0.003	0.000	0.000	0.000	0.000
69	2	69	ASN	0	0.065	0.019	35.223	-0.001	-0.001	0.000	0.000	0.000	0.000
70	2	70	HIS	0	0.037	0.036	32.358	0.000	0.000	0.000	0.000	0.000	0.000
71	2	71	HIS	0	-0.032	-0.013	30.288	-0.009	-0.009	0.000	0.000	0.000	0.000
72	2	72	ALA	0	0.012	0.006	25.577	0.008	0.008	0.000	0.000	0.000	0.000
73	2	73	LEU	0	0.009	-0.005	27.650	-0.012	-0.012	0.000	0.000	0.000	0.000
74	2	74	SER	0	0.030	0.025	23.074	0.007	0.007	0.000	0.000	0.000	0.000
75	2	75	ILE	0	0.013	0.010	25.256	-0.016	-0.016	0.000	0.000	0.000	0.000
76	2	76	ALA	0	-0.005	-0.042	22.282	0.013	0.013	0.000	0.000	0.000	0.000
77	2	77	GLY	0	-0.010	0.010	24.232	-0.018	-0.018	0.000	0.000	0.000	0.000
78	2	78	SER	0	-0.061	-0.020	23.472	0.021	0.021	0.000	0.000	0.000	0.000
79	2	79	LEU	0	-0.082	-0.016	25.822	-0.014	-0.014	0.000	0.000	0.000	0.000
80	2	80	SER	0	0.054	0.050	29.055	0.011	0.011	0.000	0.000	0.000	0.000
81	2	81	ASN	0	-0.072	-0.043	31.119	-0.001	-0.001	0.000	0.000	0.000	0.000
82	2	82	VAL	0	0.013	0.007	31.017	-0.005	-0.005	0.000	0.000	0.000	0.000
83	2	83	PRO	0	0.065	0.035	33.758	0.004	0.004	0.000	0.000	0.000	0.000
84	2	84	ALA	0	0.041	0.025	32.554	0.003	0.003	0.000	0.000	0.000	0.000
85	2	85	ASP	-1	-0.904	-0.936	33.514	0.064	0.064	0.000	0.000	0.000	0.000
86	2	86	MET	0	-0.083	-0.016	32.021	0.000	0.000	0.000	0.000	0.000	0.000
87	2	87	ILE	0	0.029	0.020	31.182	0.010	0.010	0.000	0.000	0.000	0.000
88	2	88	ALA	0	0.006	-0.002	29.106	-0.008	-0.008	0.000	0.000	0.000	0.000
89	2	89	PHE	0	-0.004	0.011	29.902	0.009	0.009	0.000	0.000	0.000	0.000
90	2	90	ALA	0	-0.023	-0.021	30.130	-0.006	-0.006	0.000	0.000	0.000	0.000
91	2	91	ILE	0	-0.032	-0.032	32.217	0.000	0.000	0.000	0.000	0.000	0.000
92	2	92	ARG	1	0.806	0.888	34.775	-0.027	-0.027	0.000	0.000	0.000	0.000
93	2	93	PHE	0	0.038	0.020	37.323	0.002	0.002	0.000	0.000	0.000	0.000
94	2	94	GLU	-1	-0.742	-0.868	40.854	0.016	0.016	0.000	0.000	0.000	0.000
95	2	95	VAL	0	-0.057	-0.003	43.395	0.001	0.001	0.000	0.000	0.000	0.000
96	2	96	ALA	0	0.049	0.002	45.972	0.000	0.000	0.000	0.000	0.000	0.000
97	2	97	ASP	-1	-0.845	-0.911	46.729	-0.005	-0.005	0.000	0.000	0.000	0.000
98	2	98	GLY	0	-0.036	0.005	46.556	-0.001	-0.001	0.000	0.000	0.000	0.000
99	2	99	VAL	0	-0.098	-0.042	47.734	-0.001	-0.001	0.000	0.000	0.000	0.000
100	2	100	VAL	0	0.010	0.010	43.408	0.000	0.000	0.000	0.000	0.000	0.000
101	2	101	PRO	0	-0.029	-0.001	41.859	0.001	0.001	0.000	0.000	0.000	0.000
102	2	102	THR	0	-0.019	-0.026	43.973	-0.001	-0.001	0.000	0.000	0.000	0.000
103	2	103	ALA	0	-0.001	-0.016	42.868	0.001	0.001	0.000	0.000	0.000	0.000
104	2	104	VAL	0	-0.029	0.011	39.873	-0.002	-0.002	0.000	0.000	0.000	0.000
105	2	105	PRO	0	-0.002	0.009	43.135	0.000	0.000	0.000	0.000	0.000	0.000
106	2	106	ALA	0	-0.029	-0.024	44.792	0.002	0.002	0.000	0.000	0.000	0.000
107	2	107	LEU	0	-0.033	-0.024	44.919	0.002	0.002	0.000	0.000	0.000	0.000
108	2	108	TYR	0	0.022	0.001	39.195	-0.001	-0.001	0.000	0.000	0.000	0.000
109	2	109	ASP	-1	-0.805	-0.862	37.677	0.038	0.038	0.000	0.000	0.000	0.000
110	2	110	VAL	0	0.002	-0.012	35.606	-0.001	-0.001	0.000	0.000	0.000	0.000
111	2	111	TYR	0	0.029	0.000	31.229	0.000	0.000	0.000	0.000	0.000	0.000
112	2	112	PRO	0	-0.016	-0.005	30.063	0.000	0.000	0.000	0.000	0.000	0.000
113	2	113	ILE	0	-0.035	-0.019	25.784	0.001	0.001	0.000	0.000	0.000	0.000
114	2	114	GLU	-1	-0.936	-0.963	20.824	0.258	0.258	0.000	0.000	0.000	0.000
115	2	115	THR	0	-0.081	-0.025	23.594	0.001	0.001	0.000	0.000	0.000	0.000
116	2	116	PHE	0	0.043	0.014	20.915	0.006	0.006	0.000	0.000	0.000	0.000
117	2	117	ASN	0	-0.010	-0.010	25.157	-0.007	-0.007	0.000	0.000	0.000	0.000
118	2	118	ASN	0	0.025	0.028	25.586	-0.003	-0.003	0.000	0.000	0.000	0.000
119	2	119	GLY	0	-0.022	-0.021	27.627	-0.004	-0.004	0.000	0.000	0.000	0.000
120	2	120	LYS	1	0.976	0.974	30.160	-0.064	-0.064	0.000	0.000	0.000	0.000
121	2	121	ALA	0	0.055	0.008	27.113	-0.009	-0.009	0.000	0.000	0.000	0.000
122	2	122	ILE	0	-0.022	0.015	26.634	0.010	0.010	0.000	0.000	0.000	0.000
123	2	123	SER	0	0.009	-0.009	21.788	-0.010	-0.010	0.000	0.000	0.000	0.000
124	2	124	PHE	0	0.040	0.000	22.854	0.008	0.008	0.000	0.000	0.000	0.000
125	2	125	LYS	1	0.886	0.948	17.400	-0.083	-0.083	0.000	0.000	0.000	0.000
126	2	126	ASP	-1	-0.738	-0.858	20.747	0.194	0.194	0.000	0.000	0.000	0.000
127	2	127	ALA	0	-0.069	-0.046	22.464	-0.023	-0.023	0.000	0.000	0.000	0.000
128	2	128	VAL	0	0.043	0.045	24.223	0.011	0.011	0.000	0.000	0.000	0.000
129	2	129	THR	0	-0.035	-0.022	27.760	-0.011	-0.011	0.000	0.000	0.000	0.000
130	2	130	ILE	0	-0.015	0.014	29.524	0.003	0.003	0.000	0.000	0.000	0.000
131	2	131	ASP	-1	-0.784	-0.875	33.046	0.028	0.028	0.000	0.000	0.000	0.000
132	2	132	SER	0	0.001	-0.019	34.602	-0.001	-0.001	0.000	0.000	0.000	0.000
133	2	133	HIS	0	-0.045	-0.019	36.414	-0.002	-0.002	0.000	0.000	0.000	0.000
134	2	134	PRO	0	0.022	-0.004	40.181	0.003	0.003	0.000	0.000	0.000	0.000
135	2	135	ARG	1	0.691	0.812	38.556	-0.031	-0.031	0.000	0.000	0.000	0.000
136	2	136	THR	0	-0.117	-0.053	44.198	0.001	0.001	0.000	0.000	0.000	0.000
137	2	137	VAL	0	0.035	0.002	47.039	-0.001	-0.001	0.000	0.000	0.000	0.000
138	2	138	GLY	0	0.015	0.009	48.335	-0.001	-0.001	0.000	0.000	0.000	0.000
139	2	139	ASN	0	-0.001	-0.016	45.538	-0.002	-0.002	0.000	0.000	0.000	0.000
140	2	140	ASP	-1	-0.733	-0.798	42.661	-0.004	-0.004	0.000	0.000	0.000	0.000
141	2	141	VAL	0	-0.035	-0.026	37.800	0.003	0.003	0.000	0.000	0.000	0.000
142	2	142	TYR	0	-0.013	-0.036	37.999	-0.004	-0.004	0.000	0.000	0.000	0.000
143	2	143	ALA	0	0.039	0.011	33.899	0.004	0.004	0.000	0.000	0.000	0.000
144	2	144	GLY	0	-0.051	-0.035	32.120	-0.006	-0.006	0.000	0.000	0.000	0.000
145	2	145	ILE	0	-0.029	-0.001	28.246	0.006	0.006	0.000	0.000	0.000	0.000
146	2	146	MET	0	-0.003	-0.001	32.142	-0.007	-0.007	0.000	0.000	0.000	0.000
147	2	147	LEU	0	-0.011	0.006	31.658	0.007	0.007	0.000	0.000	0.000	0.000
148	2	148	TRP	0	0.044	0.005	34.912	-0.006	-0.006	0.000	0.000	0.000	0.000
149	2	149	SER	0	-0.041	-0.057	35.843	0.005	0.005	0.000	0.000	0.000	0.000
150	2	150	ASN	0	-0.021	-0.022	38.174	-0.006	-0.006	0.000	0.000	0.000	0.000
151	2	151	ALA	0	0.014	0.000	40.871	-0.004	-0.004	0.000	0.000	0.000	0.000
152	2	152	TRP	0	-0.008	-0.006	36.915	0.002	0.002	0.000	0.000	0.000	0.000
153	2	153	THR	0	0.008	0.249	40.810	-0.004	-0.004	0.000	0.000	0.000	0.000
154	2	154	ALA	0	0.004	0.018	42.306	-0.001	-0.001	0.000	0.000	0.000	0.000
155	2	155	SER	0	-0.009	-0.026	38.965	0.001	0.001	0.000	0.000	0.000	0.000
156	2	156	THR	0	0.013	0.005	37.161	-0.001	-0.001	0.000	0.000	0.000	0.000
157	2	157	ILE	0	-0.036	-0.002	34.426	0.001	0.001	0.000	0.000	0.000	0.000
158	2	158	SER	0	0.004	-0.003	32.630	-0.003	-0.003	0.000	0.000	0.000	0.000
159	2	159	GLY	0	0.056	-0.001	28.945	0.009	0.009	0.000	0.000	0.000	0.000
160	2	160	VAL	0	-0.045	-0.032	25.197	-0.009	-0.009	0.000	0.000	0.000	0.000
161	2	161	LEU	0	0.020	0.010	27.653	0.013	0.013	0.000	0.000	0.000	0.000
162	2	162	SER	0	-0.039	-0.027	24.991	-0.013	-0.013	0.000	0.000	0.000	0.000
163	2	163	VAL	0	0.024	0.014	26.862	0.014	0.014	0.000	0.000	0.000	0.000
164	2	164	ASN	0	-0.031	-0.031	24.539	-0.011	-0.011	0.000	0.000	0.000	0.000
165	2	165	GLN	0	0.103	0.078	27.715	0.012	0.012	0.000	0.000	0.000	0.000
166	2	166	VAL	0	0.025	0.002	24.086	-0.011	-0.011	0.000	0.000	0.000	0.000
167	2	167	ASN	0	0.000	0.012	26.896	0.001	0.001	0.000	0.000	0.000	0.000
168	2	168	ARG	1	0.939	0.962	26.112	0.086	0.086	0.000	0.000	0.000	0.000
169	2	169	GLU	-1	-0.872	-0.936	20.626	-0.062	-0.062	0.000	0.000	0.000	0.000
170	2	170	ALA	0	-0.087	-0.043	21.710	-0.006	-0.006	0.000	0.000	0.000	0.000
171	2	171	THR	0	-0.006	-0.002	19.077	-0.012	-0.012	0.000	0.000	0.000	0.000
172	2	172	VAL	0	0.004	0.002	15.333	0.004	0.004	0.000	0.000	0.000	0.000
173	2	173	LEU	0	0.021	0.012	15.264	0.007	0.007	0.000	0.000	0.000	0.000
174	2	174	GLN	0	0.016	0.011	12.221	-0.002	-0.002	0.000	0.000	0.000	0.000
175	2	175	PRO	0	0.021	0.005	9.852	0.076	0.076	0.000	0.000	0.000	0.000
176	2	176	LEU	0	-0.015	-0.006	8.694	0.001	0.001	0.000	0.000	0.000	0.000
177	2	177	LYS	1	0.924	0.974	12.646	0.454	0.454	0.000	0.000	0.000	0.000

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