FMO DATABASE

FMODB ID: LNY99

Calculation Name: 1G2Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G2Q

Chain ID: A

ChEMBL ID:

UniProt ID: P49435

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	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1822573.144123
FMO2-HF: Nuclear repulsion	1755156.816994
FMO2-HF: Total energy	-67416.327129
FMO2-MP2: Total energy	-67616.935633

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
0.383	6.116	2.908	-2.927	-5.713	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.079 / q_NPA : 0.036

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	3	ILE	0	0.101	0.046	2.591	-2.774	0.335	1.074	-1.358	-2.826	0.002
4	A	4	ALA	0	0.003	0.007	2.067	-0.384	1.121	1.827	-1.277	-2.054	-0.002
5	A	5	SER	0	-0.067	-0.036	3.319	1.205	1.954	0.010	-0.266	-0.493	0.000
6	A	6	TYR	0	0.021	0.002	5.176	0.534	0.679	-0.001	-0.009	-0.134	0.000
7	A	7	ALA	0	0.057	0.032	7.437	0.279	0.279	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.061	-0.034	5.679	0.358	0.358	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.824	-0.896	9.116	-0.624	-0.624	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.013	-0.009	11.229	0.129	0.129	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.969	0.982	12.287	0.165	0.165	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.052	-0.024	12.719	0.053	0.053	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.035	-0.004	15.542	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.041	-0.002	16.802	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.024	-0.003	19.415	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.019	-0.017	21.201	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.075	-0.044	24.553	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.015	-0.006	28.161	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.030	0.006	30.129	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.030	0.043	29.353	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.025	-0.022	29.669	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.027	-0.005	32.631	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.951	-0.986	33.371	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.011	-0.010	33.054	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.051	-0.004	28.229	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.022	-0.006	24.518	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.016	-0.009	25.364	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.801	-0.908	20.402	-0.064	-0.064	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.870	-0.949	22.908	-0.080	-0.080	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.068	0.016	19.336	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.016	-0.021	21.139	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.076	-0.041	21.066	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.017	0.014	16.517	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.008	-0.008	19.690	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.882	0.966	22.322	0.110	0.110	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.001	0.009	19.783	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.061	0.022	20.036	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.020	0.018	17.893	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.014	-0.009	14.920	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.018	0.000	15.618	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.025	-0.025	14.415	0.044	0.044	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.844	0.906	11.002	0.769	0.769	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.003	0.004	11.409	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.035	-0.022	12.984	0.050	0.050	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.834	-0.919	10.139	-0.342	-0.342	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.052	-0.023	8.257	0.020	0.020	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.001	-0.013	9.140	0.168	0.168	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.875	0.950	11.781	0.175	0.175	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.006	0.009	4.085	-0.166	-0.037	-0.001	-0.016	-0.112	0.000
50	A	50	HIS	1	0.793	0.887	8.349	-0.224	-0.224	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.019	-0.005	9.266	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.951	-0.975	10.454	-0.042	-0.042	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.947	-0.966	5.906	1.063	1.159	-0.001	-0.001	-0.094	0.000
54	A	54	ALA	0	-0.046	-0.027	9.809	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.051	-0.037	12.204	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.002	0.014	12.807	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.955	-0.976	15.444	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.047	-0.026	18.528	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.880	0.943	19.413	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.051	0.022	16.963	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.844	-0.912	21.577	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.002	-0.016	24.315	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.012	0.028	19.244	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.011	-0.007	22.909	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.024	0.012	24.231	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.014	-0.005	25.221	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.835	-0.853	27.076	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.006	-0.038	29.229	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.943	0.967	24.566	0.032	0.032	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.117	0.069	23.128	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.096	-0.060	23.748	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.038	-0.008	23.594	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.027	0.006	17.684	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.046	0.039	20.260	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.019	-0.012	21.756	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.012	-0.003	19.902	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.020	0.016	15.259	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.007	0.000	18.756	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.009	0.005	21.425	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.027	-0.012	17.467	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.024	-0.013	15.243	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.030	0.009	18.818	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.061	-0.023	21.189	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.009	0.015	23.708	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.002	-0.014	24.031	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.005	26.462	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.034	-0.003	27.930	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.064	0.045	29.337	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.814	0.863	31.005	0.020	0.020	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.944	0.965	32.968	0.021	0.021	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.014	-0.012	36.051	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.046	-0.028	39.239	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.817	0.926	37.165	0.014	0.014	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.004	0.007	34.628	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.013	0.026	38.625	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.037	0.006	40.346	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.844	-0.904	42.332	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.033	-0.016	38.609	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.037	0.035	36.090	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.851	0.881	37.573	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.081	0.062	34.510	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.008	-0.018	36.481	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.035	0.059	32.784	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.933	-0.971	35.398	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.774	0.879	35.517	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.796	-0.879	37.599	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.051	-0.045	39.831	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.015	0.012	41.226	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.018	-0.013	38.861	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.875	-0.905	35.443	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.000	0.005	36.736	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.002	-0.015	32.387	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.783	-0.881	35.237	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.055	0.024	30.338	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.031	-0.034	34.567	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.837	0.915	35.597	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.028	-0.023	36.996	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.042	-0.011	32.730	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.004	0.005	28.410	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.020	0.005	31.586	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.081	0.062	31.986	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.039	-0.027	30.795	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.064	-0.044	27.993	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.021	-0.004	22.943	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.013	-0.021	23.576	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.028	0.033	17.381	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.006	0.008	20.934	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.002	-0.007	18.908	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.832	-0.953	20.503	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.870	-0.969	20.206	-0.050	-0.050	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.011	-0.008	20.078	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.021	0.025	19.497	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.060	0.004	22.537	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.003	-0.008	25.271	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.043	0.022	26.120	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.008	-0.008	26.881	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.007	-0.001	28.014	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.037	0.019	24.673	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.016	0.014	26.647	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.015	0.017	28.786	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.001	-0.014	27.376	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.026	0.013	27.676	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.884	-0.945	28.357	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.102	-0.053	31.449	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.019	-0.017	26.909	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.923	-0.953	30.188	0.015	0.015	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.027	-0.024	32.004	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.108	-0.043	31.643	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.942	-0.967	33.370	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.057	-0.015	28.704	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.020	-0.015	25.752	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.022	-0.015	22.861	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.028	-0.005	19.312	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.804	-0.893	14.231	0.189	0.189	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.035	-0.025	18.683	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.075	-0.063	14.549	0.027	0.027	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.018	-0.006	16.248	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.000	0.011	15.586	0.014	0.014	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.027	-0.016	15.439	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.848	-0.915	17.706	0.077	0.077	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.042	-0.020	19.855	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.817	-0.915	23.009	0.027	0.027	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.044	-0.046	25.982	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.023	-0.006	29.193	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.815	0.891	30.796	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.009	0.014	29.402	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.887	0.934	19.672	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.041	-0.025	27.756	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.902	0.941	26.890	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.024	0.022	22.589	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.005	-0.005	24.769	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.044	0.023	21.759	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.002	0.012	16.807	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.017	-0.022	17.344	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.011	0.027	8.927	0.013	0.013	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.024	-0.017	13.465	-0.040	-0.040	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	0.004	9.357	0.041	0.041	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.060	-0.022	10.683	0.019	0.019	0.000	0.000	0.000	0.000

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