FMO DATABASE

FMODB ID: 3JM5L

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	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	-1831281.235883
FMO2-HF: Nuclear repulsion	1762857.319049
FMO2-HF: Total energy	-68423.916834
FMO2-MP2: Total energy	-68626.496207

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.
-10.314	-4.974	1.875	-3.309	-3.907	0.028

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 : 0.095 / q_NPA : 0.045

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	0.015	0.017	2.278	-9.055	-4.410	1.866	-3.124	-3.388	0.027
4	A	1	ALA	0	0.076	0.038	3.639	-1.631	-1.045	0.009	-0.168	-0.427	0.001
5	A	2	LEU	0	-0.013	-0.001	5.199	0.234	0.234	0.000	0.000	0.000	0.000
6	A	3	LYS	1	0.979	0.977	6.770	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.000	0.026	8.105	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	5	MET	0	0.006	-0.007	9.424	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	6	GLN	0	-0.023	-0.013	11.075	0.049	0.049	0.000	0.000	0.000	0.000
10	A	7	TYR	0	-0.010	0.002	12.581	0.014	0.014	0.000	0.000	0.000	0.000
11	A	8	ILE	0	-0.012	-0.012	13.551	0.005	0.005	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.008	0.003	15.339	0.006	0.006	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.909	-0.936	17.234	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	11	ALA	0	0.015	-0.009	18.441	0.005	0.005	0.000	0.000	0.000	0.000
15	A	12	ILE	0	-0.042	-0.037	18.428	0.004	0.004	0.000	0.000	0.000	0.000
16	A	13	GLY	0	-0.025	0.008	21.637	0.003	0.003	0.000	0.000	0.000	0.000
17	A	14	THR	0	-0.070	-0.040	22.245	0.003	0.003	0.000	0.000	0.000	0.000
18	A	15	ILE	0	-0.081	-0.033	21.563	0.003	0.003	0.000	0.000	0.000	0.000
19	A	16	ARG	1	0.919	0.964	25.605	0.029	0.029	0.000	0.000	0.000	0.000
20	A	17	ASP	-1	-0.805	-0.894	29.096	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	18	PRO	0	0.012	-0.008	26.839	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	19	GLN	0	0.009	0.005	26.106	0.000	0.000	0.000	0.000	0.000	0.000
23	A	20	GLU	-1	-0.846	-0.939	26.141	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	21	LEU	0	-0.007	0.029	21.364	0.000	0.000	0.000	0.000	0.000	0.000
25	A	22	PHE	0	0.043	-0.005	21.527	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	23	ARG	1	0.956	0.991	21.472	0.016	0.016	0.000	0.000	0.000	0.000
27	A	24	THR	0	-0.010	-0.016	19.153	0.002	0.002	0.000	0.000	0.000	0.000
28	A	25	VAL	0	-0.027	-0.020	16.863	0.002	0.002	0.000	0.000	0.000	0.000
29	A	26	THR	0	-0.024	-0.035	16.526	0.004	0.004	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.883	-0.941	17.485	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	28	LYS	1	0.875	0.933	13.570	0.021	0.021	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.012	0.007	12.578	0.019	0.019	0.000	0.000	0.000	0.000
33	A	30	ARG	1	0.887	0.936	12.202	0.010	0.010	0.000	0.000	0.000	0.000
34	A	31	LEU	0	-0.064	-0.020	9.401	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.071	-0.033	5.241	0.041	0.041	0.000	0.000	0.000	0.000
36	A	33	PHE	0	-0.010	0.000	9.000	0.012	0.012	0.000	0.000	0.000	0.000
37	A	34	ALA	0	0.032	0.018	12.143	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	35	PHE	0	0.017	0.001	15.042	0.001	0.001	0.000	0.000	0.000	0.000
39	A	36	ASP	-1	-0.756	-0.863	18.423	0.015	0.015	0.000	0.000	0.000	0.000
40	A	37	SER	0	-0.064	-0.027	21.918	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	38	ALA	0	0.003	0.003	20.219	0.004	0.004	0.000	0.000	0.000	0.000
42	A	39	VAL	0	0.002	0.008	22.243	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	40	ILE	0	-0.010	-0.001	21.563	0.000	0.000	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.002	0.011	24.604	0.000	0.000	0.000	0.000	0.000	0.000
45	A	42	THR	0	0.024	0.009	26.752	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	43	ILE	0	-0.054	-0.044	28.827	0.002	0.002	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.823	-0.905	30.881	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.848	0.905	30.363	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	46	GLU	-1	-0.912	-0.962	34.593	0.003	0.003	0.000	0.000	0.000	0.000
50	A	47	ARG	1	0.831	0.900	38.166	0.002	0.002	0.000	0.000	0.000	0.000
51	A	48	ARG	1	0.798	0.881	36.418	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.856	-0.916	35.884	0.001	0.001	0.000	0.000	0.000	0.000
53	A	50	ALA	0	-0.015	-0.009	31.525	0.000	0.000	0.000	0.000	0.000	0.000
54	A	51	SER	0	0.044	0.022	31.793	0.001	0.001	0.000	0.000	0.000	0.000
55	A	52	VAL	0	-0.028	-0.006	29.170	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	53	PHE	0	-0.006	0.004	25.365	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	54	PHE	0	-0.001	-0.018	22.885	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.827	-0.906	26.265	0.000	0.000	0.000	0.000	0.000	0.000
59	A	56	MET	0	-0.057	-0.019	21.722	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	57	LEU	0	0.019	0.014	24.387	0.003	0.003	0.000	0.000	0.000	0.000
61	A	58	ARG	1	0.828	0.907	21.318	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	59	PHE	0	0.016	0.002	26.922	0.001	0.001	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.770	-0.862	30.653	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	61	LEU	0	-0.030	-0.013	32.585	0.002	0.002	0.000	0.000	0.000	0.000
65	A	62	PRO	0	0.011	0.002	35.517	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.875	-0.936	38.427	0.000	0.000	0.000	0.000	0.000	0.000
67	A	64	GLN	0	0.043	0.012	39.989	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	65	LEU	0	-0.042	-0.008	35.865	0.000	0.000	0.000	0.000	0.000	0.000
69	A	66	ARG	1	0.769	0.847	32.697	0.001	0.001	0.000	0.000	0.000	0.000
70	A	67	HIS	0	0.004	0.011	36.619	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	68	GLN	0	-0.021	0.001	33.121	0.001	0.001	0.000	0.000	0.000	0.000
72	A	69	THR	0	0.007	-0.012	34.362	0.000	0.000	0.000	0.000	0.000	0.000
73	A	70	ARG	1	0.808	0.895	34.251	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	71	SER	0	0.041	0.017	36.515	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	ILE	0	-0.016	-0.018	32.434	0.001	0.001	0.000	0.000	0.000	0.000
76	A	73	ALA	0	0.019	0.027	35.935	0.002	0.002	0.000	0.000	0.000	0.000
77	A	74	GLY	0	-0.027	-0.015	37.753	0.000	0.000	0.000	0.000	0.000	0.000
78	A	75	THR	0	-0.063	-0.041	34.455	0.002	0.002	0.000	0.000	0.000	0.000
79	A	76	TRP	0	0.085	0.006	27.002	0.001	0.001	0.000	0.000	0.000	0.000
80	A	77	LEU	0	-0.021	0.003	27.468	0.002	0.002	0.000	0.000	0.000	0.000
81	A	78	GLU	-1	-0.719	-0.819	29.865	0.009	0.009	0.000	0.000	0.000	0.000
82	A	79	GLY	0	-0.002	-0.001	31.345	0.000	0.000	0.000	0.000	0.000	0.000
83	A	80	HIS	1	0.856	0.899	25.027	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	81	LEU	0	0.000	0.007	26.419	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	82	ASP	-1	-0.812	-0.898	26.919	0.005	0.005	0.000	0.000	0.000	0.000
86	A	83	ASP	-1	-0.791	-0.850	22.112	0.031	0.031	0.000	0.000	0.000	0.000
87	A	84	ARG	1	0.828	0.901	20.605	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	85	THR	0	0.019	0.018	16.888	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	86	VAL	0	-0.011	-0.004	14.640	0.000	0.000	0.000	0.000	0.000	0.000
90	A	87	THR	0	-0.038	-0.008	17.554	0.016	0.016	0.000	0.000	0.000	0.000
91	A	88	VAL	0	-0.018	-0.023	17.162	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	89	ALA	0	-0.010	-0.001	20.473	0.003	0.003	0.000	0.000	0.000	0.000
93	A	90	SER	0	0.005	-0.013	23.954	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	91	ILE	0	-0.044	-0.040	26.032	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	92	ALA	0	0.009	0.012	28.625	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	93	ARG	1	0.854	0.923	28.846	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	94	ASP	-1	-0.814	-0.897	25.507	0.058	0.058	0.000	0.000	0.000	0.000
98	A	95	ILE	0	-0.038	-0.019	27.308	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	96	PRO	0	0.006	-0.010	30.732	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	97	SER	0	-0.016	-0.001	33.909	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	98	PHE	0	-0.042	-0.018	32.972	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	99	GLY	0	0.082	0.037	35.054	0.001	0.001	0.000	0.000	0.000	0.000
103	A	100	ALA	0	-0.048	-0.029	38.253	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	101	ASP	-1	-0.865	-0.919	40.355	0.015	0.015	0.000	0.000	0.000	0.000
105	A	102	GLY	0	-0.005	-0.009	39.476	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	103	ALA	0	-0.047	-0.026	34.302	0.000	0.000	0.000	0.000	0.000	0.000
107	A	104	PRO	0	0.051	0.028	35.833	0.001	0.001	0.000	0.000	0.000	0.000
108	A	105	LEU	0	-0.013	0.007	31.619	0.000	0.000	0.000	0.000	0.000	0.000
109	A	106	LEU	0	0.026	0.012	29.390	0.000	0.000	0.000	0.000	0.000	0.000
110	A	107	TRP	0	0.002	0.002	32.609	0.002	0.002	0.000	0.000	0.000	0.000
111	A	108	THR	0	-0.007	-0.022	35.432	0.000	0.000	0.000	0.000	0.000	0.000
112	A	109	LEU	0	-0.022	-0.014	28.627	0.000	0.000	0.000	0.000	0.000	0.000
113	A	110	HIS	0	-0.040	-0.018	31.392	0.002	0.002	0.000	0.000	0.000	0.000
114	A	111	GLU	-1	-0.833	-0.904	32.625	0.015	0.015	0.000	0.000	0.000	0.000
115	A	112	LEU	0	-0.087	-0.041	32.128	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	113	GLY	0	-0.022	0.004	31.462	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	114	MET	0	-0.060	-0.019	25.487	0.002	0.002	0.000	0.000	0.000	0.000
118	A	115	ARG	1	0.822	0.890	26.364	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	116	GLN	0	-0.003	0.002	19.503	0.002	0.002	0.000	0.000	0.000	0.000
120	A	117	ILE	0	-0.015	-0.008	23.250	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	118	VAL	0	-0.002	0.000	17.247	0.006	0.006	0.000	0.000	0.000	0.000
122	A	119	LEU	0	-0.032	0.004	20.741	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	120	SER	0	0.021	-0.019	16.485	0.009	0.009	0.000	0.000	0.000	0.000
124	A	121	PRO	0	-0.002	0.006	18.865	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	122	LEU	0	0.003	0.006	19.626	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	123	ARG	1	0.772	0.862	21.378	0.005	0.005	0.000	0.000	0.000	0.000
127	A	124	SER	0	0.012	0.006	22.435	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	125	GLY	0	0.030	0.016	25.022	0.004	0.004	0.000	0.000	0.000	0.000
129	A	126	GLY	0	-0.012	0.001	25.492	0.004	0.004	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.963	0.984	26.037	0.016	0.016	0.000	0.000	0.000	0.000
131	A	128	VAL	0	0.009	0.004	24.781	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	129	ILE	0	-0.026	-0.018	24.753	0.001	0.001	0.000	0.000	0.000	0.000
133	A	130	GLY	0	0.054	0.016	25.889	0.000	0.000	0.000	0.000	0.000	0.000
134	A	131	PHE	0	-0.037	-0.010	22.749	0.000	0.000	0.000	0.000	0.000	0.000
135	A	132	LEU	0	0.017	0.033	16.803	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	133	SER	0	-0.050	-0.047	20.844	0.005	0.005	0.000	0.000	0.000	0.000
137	A	134	PHE	0	0.004	-0.008	14.841	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	135	VAL	0	0.038	0.012	20.731	0.003	0.003	0.000	0.000	0.000	0.000
139	A	136	SER	0	-0.001	-0.017	19.893	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	137	ALA	0	0.055	0.032	23.003	0.001	0.001	0.000	0.000	0.000	0.000
141	A	138	GLU	-1	-0.866	-0.907	22.055	0.031	0.031	0.000	0.000	0.000	0.000
142	A	139	GLU	-1	-0.813	-0.904	22.219	0.057	0.057	0.000	0.000	0.000	0.000
143	A	140	LYS	1	0.748	0.867	16.978	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	141	LEU	0	0.008	0.007	15.718	0.004	0.004	0.000	0.000	0.000	0.000
145	A	142	TRP	0	0.005	-0.002	12.445	0.010	0.010	0.000	0.000	0.000	0.000
146	A	143	SER	0	-0.035	-0.039	10.691	0.019	0.019	0.000	0.000	0.000	0.000
147	A	144	ASP	-1	-0.809	-0.917	12.809	0.170	0.170	0.000	0.000	0.000	0.000
148	A	145	GLY	0	0.012	0.027	8.809	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	146	ASP	-1	-0.797	-0.866	8.600	0.330	0.330	0.000	0.000	0.000	0.000
150	A	147	LYS	1	0.908	0.938	9.734	-0.227	-0.227	0.000	0.000	0.000	0.000
151	A	148	SER	0	-0.027	-0.007	9.310	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	149	LEU	0	-0.020	-0.021	3.980	-0.241	-0.132	0.000	-0.017	-0.092	0.000
153	A	150	LEU	0	-0.005	0.013	8.337	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	151	SER	0	0.019	-0.001	11.771	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	152	GLY	0	-0.004	0.007	10.468	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	153	VAL	0	0.028	0.008	10.779	0.011	0.011	0.000	0.000	0.000	0.000
157	A	154	SER	0	0.013	0.006	12.400	0.029	0.029	0.000	0.000	0.000	0.000
158	A	155	SER	0	-0.029	-0.004	14.866	0.017	0.017	0.000	0.000	0.000	0.000
159	A	156	SER	0	-0.031	-0.033	14.514	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	157	ILE	0	0.018	0.009	16.290	0.011	0.011	0.000	0.000	0.000	0.000
161	A	158	ALA	0	0.032	0.020	18.852	0.008	0.008	0.000	0.000	0.000	0.000
162	A	159	ILE	0	-0.016	0.013	19.824	0.006	0.006	0.000	0.000	0.000	0.000
163	A	160	ALA	0	0.014	0.016	21.005	0.005	0.005	0.000	0.000	0.000	0.000
164	A	161	VAL	0	-0.012	-0.008	22.777	0.004	0.004	0.000	0.000	0.000	0.000
165	A	162	SER	0	-0.039	-0.038	24.292	0.003	0.003	0.000	0.000	0.000	0.000
166	A	163	ASN	0	-0.001	0.005	25.697	0.003	0.003	0.000	0.000	0.000	0.000
167	A	164	ALA	0	0.014	0.008	27.195	0.002	0.002	0.000	0.000	0.000	0.000
168	A	165	LEU	0	0.021	-0.010	28.751	0.002	0.002	0.000	0.000	0.000	0.000
169	A	166	ALA	0	-0.011	0.009	30.327	0.002	0.002	0.000	0.000	0.000	0.000
170	A	167	TYR	0	-0.020	-0.015	29.514	0.001	0.001	0.000	0.000	0.000	0.000
171	A	168	GLU	-1	-0.782	-0.854	33.373	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.852	-0.904	34.768	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	170	LEU	0	-0.020	-0.017	35.342	0.001	0.001	0.000	0.000	0.000	0.000
174	A	171	ARG	1	0.817	0.892	37.315	0.013	0.013	0.000	0.000	0.000	0.000
175	A	172	GLN	0	-0.068	-0.045	37.926	0.001	0.001	0.000	0.000	0.000	0.000
176	A	173	ARG	1	0.722	0.855	39.930	0.010	0.010	0.000	0.000	0.000	0.000
177	A	174	GLU	-1	-0.979	-0.980	42.309	-0.010	-0.010	0.000	0.000	0.000	0.000

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