FMO DATABASE

FMODB ID: JQVZ9

Calculation Name: 3K2N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K2N

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KG60

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	-1827556.945117
FMO2-HF: Nuclear repulsion	1759133.581623
FMO2-HF: Total energy	-68423.363494
FMO2-MP2: Total energy	-68625.957273

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
-9.531	-3.584	0.728	-3.165	-3.51	0.026

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.081 / q_NPA : 0.034

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	0	ALA	0	0.013	0.015	2.477	-8.897	-3.471	0.727	-3.051	-3.102	0.026
4	A	1	ALA	0	0.079	0.031	3.751	-1.189	-0.739	0.002	-0.108	-0.344	0.000
5	A	2	LEU	0	-0.002	-0.003	4.993	0.284	0.284	0.000	0.000	0.000	0.000
6	A	3	LYS	1	0.969	0.974	6.914	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.006	0.028	8.496	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	5	MET	0	0.013	0.001	9.564	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	6	GLN	0	-0.014	-0.012	10.961	0.055	0.055	0.000	0.000	0.000	0.000
10	A	7	TYR	0	0.001	0.004	12.886	0.023	0.023	0.000	0.000	0.000	0.000
11	A	8	ILE	0	-0.005	-0.002	13.603	0.008	0.008	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.003	0.005	15.414	0.008	0.008	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.939	-0.975	17.112	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	11	ALA	0	0.021	-0.007	18.637	0.007	0.007	0.000	0.000	0.000	0.000
15	A	12	ILE	0	-0.034	-0.024	18.706	0.005	0.005	0.000	0.000	0.000	0.000
16	A	13	GLY	0	-0.054	-0.004	21.678	0.004	0.004	0.000	0.000	0.000	0.000
17	A	14	THR	0	-0.047	-0.014	22.851	0.002	0.002	0.000	0.000	0.000	0.000
18	A	15	ILE	0	-0.068	-0.034	22.464	0.003	0.003	0.000	0.000	0.000	0.000
19	A	16	ARG	1	0.960	0.984	26.027	0.023	0.023	0.000	0.000	0.000	0.000
20	A	17	ASP	-1	-0.789	-0.906	29.283	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	18	PRO	0	0.014	-0.001	27.164	0.000	0.000	0.000	0.000	0.000	0.000
22	A	19	GLN	0	0.006	0.003	26.552	0.002	0.002	0.000	0.000	0.000	0.000
23	A	20	GLU	-1	-0.927	-0.975	26.664	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	21	LEU	0	0.000	0.021	21.454	0.001	0.001	0.000	0.000	0.000	0.000
25	A	22	PHE	0	0.032	-0.011	21.767	0.000	0.000	0.000	0.000	0.000	0.000
26	A	23	ARG	1	0.974	1.005	21.864	0.002	0.002	0.000	0.000	0.000	0.000
27	A	24	THR	0	-0.010	0.006	19.507	0.006	0.006	0.000	0.000	0.000	0.000
28	A	25	VAL	0	-0.013	-0.014	17.112	0.005	0.005	0.000	0.000	0.000	0.000
29	A	26	THR	0	-0.019	-0.031	16.775	0.007	0.007	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.878	-0.942	17.535	0.032	0.032	0.000	0.000	0.000	0.000
31	A	28	LYS	1	0.884	0.939	14.054	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.022	0.000	12.873	0.025	0.025	0.000	0.000	0.000	0.000
33	A	30	ARG	1	0.837	0.910	12.742	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	31	LEU	0	-0.061	-0.020	10.090	0.008	0.008	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.057	-0.028	5.423	0.045	0.045	0.000	0.000	0.000	0.000
36	A	33	PHE	0	-0.008	0.003	9.276	0.017	0.017	0.000	0.000	0.000	0.000
37	A	34	ALA	0	0.024	0.017	12.365	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	35	PHE	0	0.010	-0.006	15.449	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	36	ASP	-1	-0.815	-0.887	18.916	0.045	0.045	0.000	0.000	0.000	0.000
40	A	37	SER	0	-0.029	-0.009	22.196	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	38	ALA	0	0.003	0.005	20.411	0.004	0.004	0.000	0.000	0.000	0.000
42	A	39	VAL	0	-0.019	-0.003	22.450	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	40	ILE	0	-0.001	0.007	21.929	0.001	0.001	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.007	0.003	24.791	0.000	0.000	0.000	0.000	0.000	0.000
45	A	42	THR	0	0.016	0.005	26.771	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	43	ILE	0	-0.050	-0.042	28.684	0.002	0.002	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.839	-0.911	30.998	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.850	0.895	30.723	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	46	GLU	-1	-0.912	-0.969	34.758	0.006	0.006	0.000	0.000	0.000	0.000
50	A	47	ARG	1	0.855	0.933	38.161	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	48	ARG	1	0.781	0.871	36.613	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.873	-0.938	36.098	0.005	0.005	0.000	0.000	0.000	0.000
53	A	50	ALA	0	-0.030	-0.013	31.694	0.000	0.000	0.000	0.000	0.000	0.000
54	A	51	SER	0	0.050	0.013	32.086	0.001	0.001	0.000	0.000	0.000	0.000
55	A	52	VAL	0	-0.043	-0.010	29.663	0.000	0.000	0.000	0.000	0.000	0.000
56	A	53	PHE	0	-0.019	-0.010	25.661	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	54	PHE	0	-0.012	-0.024	23.398	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.893	-0.948	26.354	0.012	0.012	0.000	0.000	0.000	0.000
59	A	56	MET	0	-0.052	-0.024	22.186	0.000	0.000	0.000	0.000	0.000	0.000
60	A	57	LEU	0	0.010	0.009	24.976	0.005	0.005	0.000	0.000	0.000	0.000
61	A	58	ARG	1	0.870	0.921	21.423	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	59	PHE	0	-0.003	0.002	27.442	0.000	0.000	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.780	-0.876	31.073	0.009	0.009	0.000	0.000	0.000	0.000
64	A	61	LEU	0	-0.038	0.003	33.016	0.001	0.001	0.000	0.000	0.000	0.000
65	A	62	PRO	0	0.032	0.001	35.636	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.884	-0.945	38.569	0.007	0.007	0.000	0.000	0.000	0.000
67	A	64	GLN	0	0.076	0.032	40.570	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	65	LEU	0	-0.055	-0.012	36.607	0.000	0.000	0.000	0.000	0.000	0.000
69	A	66	ARG	1	0.844	0.888	35.256	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	67	HIS	0	-0.043	-0.005	37.415	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	68	GLN	0	0.013	0.016	34.422	0.001	0.001	0.000	0.000	0.000	0.000
72	A	69	THR	0	0.044	0.012	34.864	0.000	0.000	0.000	0.000	0.000	0.000
73	A	70	ARG	1	0.809	0.899	34.990	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	71	SER	0	0.049	0.024	36.907	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	ILE	0	-0.017	-0.016	32.657	0.001	0.001	0.000	0.000	0.000	0.000
76	A	73	ALA	0	0.013	0.014	36.228	0.001	0.001	0.000	0.000	0.000	0.000
77	A	74	GLY	0	-0.035	-0.015	38.020	0.000	0.000	0.000	0.000	0.000	0.000
78	A	75	THR	0	-0.070	-0.035	34.735	0.002	0.002	0.000	0.000	0.000	0.000
79	A	76	TRP	0	0.100	0.019	27.419	0.001	0.001	0.000	0.000	0.000	0.000
80	A	77	LEU	0	-0.010	0.001	27.552	0.002	0.002	0.000	0.000	0.000	0.000
81	A	78	GLU	-1	-0.716	-0.811	30.062	0.013	0.013	0.000	0.000	0.000	0.000
82	A	79	GLY	0	0.010	0.004	31.566	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	80	HIS	1	0.825	0.883	25.208	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	81	LEU	0	-0.005	0.010	26.699	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	82	ASP	-1	-0.829	-0.902	27.584	0.009	0.009	0.000	0.000	0.000	0.000
86	A	83	ASP	-1	-0.805	-0.872	22.627	0.036	0.036	0.000	0.000	0.000	0.000
87	A	84	ARG	1	0.802	0.892	20.781	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	85	THR	0	0.020	0.011	17.586	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	86	VAL	0	0.001	-0.001	15.014	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	87	THR	0	-0.031	-0.006	18.096	0.010	0.010	0.000	0.000	0.000	0.000
91	A	88	VAL	0	-0.032	-0.008	17.549	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	89	ALA	0	-0.001	0.008	20.826	0.003	0.003	0.000	0.000	0.000	0.000
93	A	90	SER	0	-0.006	-0.028	24.435	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	91	ILE	0	-0.049	-0.040	26.660	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	92	ALA	0	0.019	0.010	29.285	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	93	ARG	1	0.872	0.938	29.475	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	94	ASP	-1	-0.798	-0.896	25.900	0.067	0.067	0.000	0.000	0.000	0.000
98	A	95	ILE	0	-0.061	-0.022	28.048	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	96	PRO	0	0.003	-0.010	31.311	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	97	SER	0	-0.021	-0.017	34.462	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	98	PHE	0	-0.055	-0.009	33.699	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	99	GLY	0	0.112	0.044	35.734	0.000	0.000	0.000	0.000	0.000	0.000
103	A	100	ALA	0	-0.069	-0.035	38.728	0.000	0.000	0.000	0.000	0.000	0.000
104	A	101	ASP	-1	-0.860	-0.919	40.737	0.021	0.021	0.000	0.000	0.000	0.000
105	A	102	GLY	0	-0.002	-0.005	40.264	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	103	ALA	0	-0.057	-0.035	35.092	0.000	0.000	0.000	0.000	0.000	0.000
107	A	104	PRO	0	0.075	0.040	36.705	0.001	0.001	0.000	0.000	0.000	0.000
108	A	105	LEU	0	0.002	0.003	32.336	0.000	0.000	0.000	0.000	0.000	0.000
109	A	106	LEU	0	0.039	0.017	30.197	0.001	0.001	0.000	0.000	0.000	0.000
110	A	107	TRP	0	-0.028	0.001	33.382	0.002	0.002	0.000	0.000	0.000	0.000
111	A	108	THR	0	0.007	-0.018	35.881	0.000	0.000	0.000	0.000	0.000	0.000
112	A	109	LEU	0	-0.028	-0.011	29.244	0.000	0.000	0.000	0.000	0.000	0.000
113	A	110	HIS	0	-0.001	0.005	31.849	0.003	0.003	0.000	0.000	0.000	0.000
114	A	111	GLU	-1	-0.854	-0.918	33.020	0.023	0.023	0.000	0.000	0.000	0.000
115	A	112	LEU	0	-0.086	-0.043	32.394	0.000	0.000	0.000	0.000	0.000	0.000
116	A	113	GLY	0	-0.035	0.001	31.842	0.000	0.000	0.000	0.000	0.000	0.000
117	A	114	MET	0	-0.067	-0.016	26.241	0.003	0.003	0.000	0.000	0.000	0.000
118	A	115	ARG	1	0.836	0.894	26.546	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	116	GLN	0	-0.031	-0.006	20.263	0.004	0.004	0.000	0.000	0.000	0.000
120	A	117	ILE	0	0.011	0.012	23.749	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	118	VAL	0	-0.014	-0.014	17.529	0.004	0.004	0.000	0.000	0.000	0.000
122	A	119	LEU	0	-0.031	-0.009	21.020	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	120	SER	0	0.004	-0.014	16.671	0.009	0.009	0.000	0.000	0.000	0.000
124	A	121	PRO	0	0.022	0.013	19.229	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	122	LEU	0	0.014	0.019	19.876	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	123	ARG	1	0.846	0.915	21.424	0.002	0.002	0.000	0.000	0.000	0.000
127	A	124	SER	0	0.056	0.026	22.824	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	125	GLY	0	0.014	0.009	25.308	0.004	0.004	0.000	0.000	0.000	0.000
129	A	126	GLY	0	-0.014	-0.011	25.839	0.003	0.003	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.934	0.972	26.985	0.016	0.016	0.000	0.000	0.000	0.000
131	A	128	VAL	0	0.011	0.001	24.752	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	129	ILE	0	-0.017	-0.011	24.691	0.001	0.001	0.000	0.000	0.000	0.000
133	A	130	GLY	0	0.065	0.019	25.864	0.000	0.000	0.000	0.000	0.000	0.000
134	A	131	PHE	0	-0.061	-0.022	22.875	0.000	0.000	0.000	0.000	0.000	0.000
135	A	132	LEU	0	0.023	0.027	17.082	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	133	SER	0	-0.046	-0.034	20.860	0.005	0.005	0.000	0.000	0.000	0.000
137	A	134	PHE	0	-0.004	-0.008	15.383	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	135	VAL	0	0.042	0.014	21.202	0.002	0.002	0.000	0.000	0.000	0.000
139	A	136	SER	0	0.003	-0.019	21.273	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	137	ALA	0	0.060	0.041	23.774	0.000	0.000	0.000	0.000	0.000	0.000
141	A	138	GLU	-1	-0.891	-0.926	22.290	0.059	0.059	0.000	0.000	0.000	0.000
142	A	139	GLU	-1	-0.846	-0.923	22.621	0.071	0.071	0.000	0.000	0.000	0.000
143	A	140	LYS	1	0.819	0.910	17.164	-0.065	-0.065	0.000	0.000	0.000	0.000
144	A	141	LEU	0	0.016	0.001	16.260	0.001	0.001	0.000	0.000	0.000	0.000
145	A	142	TRP	0	0.016	0.007	12.615	0.024	0.024	0.000	0.000	0.000	0.000
146	A	143	SER	0	-0.038	-0.040	11.262	0.011	0.011	0.000	0.000	0.000	0.000
147	A	144	ASP	-1	-0.800	-0.918	13.278	0.188	0.188	0.000	0.000	0.000	0.000
148	A	145	GLY	0	-0.001	0.002	9.162	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	146	ASP	-1	-0.775	-0.854	8.631	0.389	0.389	0.000	0.000	0.000	0.000
150	A	147	LYS	1	0.897	0.933	10.205	-0.243	-0.243	0.000	0.000	0.000	0.000
151	A	148	SER	0	-0.035	-0.011	9.458	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	149	LEU	0	-0.010	-0.007	4.260	-0.208	-0.137	-0.001	-0.006	-0.064	0.000
153	A	150	LEU	0	-0.010	0.011	8.586	-0.061	-0.061	0.000	0.000	0.000	0.000
154	A	151	SER	0	0.014	0.003	11.987	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	152	GLY	0	-0.003	0.009	10.638	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	153	VAL	0	0.028	0.003	10.685	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	154	SER	0	0.023	0.004	12.274	0.024	0.024	0.000	0.000	0.000	0.000
158	A	155	SER	0	-0.049	-0.008	14.846	0.014	0.014	0.000	0.000	0.000	0.000
159	A	156	SER	0	-0.031	-0.025	14.163	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	157	ILE	0	0.022	0.010	16.599	0.011	0.011	0.000	0.000	0.000	0.000
161	A	158	ALA	0	0.012	0.013	18.964	0.007	0.007	0.000	0.000	0.000	0.000
162	A	159	ILE	0	-0.016	0.004	19.670	0.006	0.006	0.000	0.000	0.000	0.000
163	A	160	ALA	0	0.038	0.024	20.981	0.006	0.006	0.000	0.000	0.000	0.000
164	A	161	VAL	0	-0.009	-0.016	22.837	0.004	0.004	0.000	0.000	0.000	0.000
165	A	162	SER	0	-0.084	-0.052	24.546	0.003	0.003	0.000	0.000	0.000	0.000
166	A	163	ASN	0	0.005	0.010	25.827	0.002	0.002	0.000	0.000	0.000	0.000
167	A	164	ALA	0	0.015	0.004	27.345	0.002	0.002	0.000	0.000	0.000	0.000
168	A	165	LEU	0	0.028	-0.003	28.542	0.002	0.002	0.000	0.000	0.000	0.000
169	A	166	ALA	0	-0.011	0.010	30.515	0.002	0.002	0.000	0.000	0.000	0.000
170	A	167	TYR	0	-0.017	-0.022	30.554	0.001	0.001	0.000	0.000	0.000	0.000
171	A	168	GLU	-1	-0.822	-0.873	33.465	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.860	-0.912	34.953	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	170	LEU	0	-0.034	-0.021	35.148	0.001	0.001	0.000	0.000	0.000	0.000
174	A	171	ARG	1	0.861	0.919	37.393	0.009	0.009	0.000	0.000	0.000	0.000
175	A	172	GLN	0	-0.081	-0.055	38.087	0.001	0.001	0.000	0.000	0.000	0.000
176	A	173	ARG	1	0.788	0.883	40.137	0.007	0.007	0.000	0.000	0.000	0.000
177	A	174	GLU	-1	-1.015	-0.983	42.630	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)