FMO DATABASE

FMODB ID: 98ZK2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1826496.696072
FMO2-HF: Nuclear repulsion	1759080.13181
FMO2-HF: Total energy	-67416.564261
FMO2-MP2: Total energy	-67617.178497

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.
-0.437	4.665	2.446	-2.318	-5.23	-0.001

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 : 0.081 / q_NPA : 0.038

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	0.102	0.057	2.572	-2.197	0.391	1.659	-1.359	-2.889	0.000
4	A	4	ALA	0	0.041	0.020	2.461	-0.810	0.529	0.780	-0.612	-1.508	-0.001
5	A	5	SER	0	-0.078	-0.041	3.236	0.293	1.113	0.010	-0.328	-0.502	0.000
6	A	6	TYR	0	0.027	-0.001	5.350	0.461	0.608	-0.001	-0.008	-0.138	0.000
7	A	7	ALA	0	0.039	0.026	7.317	0.218	0.218	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.080	-0.047	5.655	0.372	0.372	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.831	-0.897	9.445	-0.671	-0.671	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.009	-0.008	11.195	0.111	0.111	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.966	0.985	12.658	0.156	0.156	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.059	-0.031	12.484	0.046	0.046	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.037	-0.002	15.561	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.008	0.008	16.863	0.021	0.021	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.035	-0.021	19.782	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.025	-0.013	21.492	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.056	-0.030	24.998	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.026	-0.002	28.513	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.032	0.004	30.239	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.023	0.035	29.447	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.023	-0.018	29.795	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.011	-0.009	32.660	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.932	-0.975	33.340	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.018	-0.012	33.102	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.047	-0.002	28.324	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.021	-0.008	24.589	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.010	-0.005	25.510	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.787	-0.915	20.646	-0.070	-0.070	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.848	-0.929	22.939	-0.078	-0.078	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.069	0.017	19.438	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.005	-0.016	20.906	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.078	-0.036	21.197	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.013	0.014	16.445	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.001	-0.007	19.524	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.812	0.922	22.002	0.103	0.103	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.018	0.011	19.415	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.047	0.021	20.023	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.023	0.017	17.590	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.025	-0.010	15.028	-0.050	-0.050	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.026	0.006	15.491	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.032	-0.027	14.331	0.044	0.044	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.840	0.898	10.948	0.757	0.757	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.001	0.003	11.295	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.030	-0.014	13.062	0.055	0.055	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.825	-0.914	10.108	-0.286	-0.286	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.049	-0.022	8.159	0.025	0.025	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.007	-0.011	9.127	0.179	0.179	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.852	0.939	11.745	0.139	0.139	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.006	0.013	4.225	-0.141	-0.028	-0.001	-0.010	-0.101	0.000
50	A	50	HIS	1	0.797	0.872	8.477	-0.258	-0.258	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.001	-0.009	9.309	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.926	-0.981	10.737	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.930	-0.954	5.949	1.152	1.247	-0.001	-0.001	-0.092	0.000
54	A	54	ALA	0	-0.050	-0.021	9.854	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.033	-0.025	12.452	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.009	0.008	12.930	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.949	-0.974	15.784	0.017	0.017	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.074	-0.038	18.755	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.857	0.916	19.654	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.065	0.039	17.201	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.837	-0.899	21.694	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.008	-0.008	24.311	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.010	0.021	19.205	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.006	-0.006	22.834	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.037	0.020	24.205	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.021	-0.007	25.107	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.784	-0.861	27.234	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.014	-0.031	28.823	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.834	0.930	24.154	0.027	0.027	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.082	0.056	22.643	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.064	-0.041	23.368	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.027	-0.004	23.360	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.018	0.001	17.744	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.049	0.037	20.070	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.016	-0.010	21.608	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.013	-0.003	19.850	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.017	0.013	15.132	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.005	-0.002	18.567	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.001	0.002	21.326	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.022	-0.009	17.144	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.010	-0.005	15.101	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.033	0.006	18.746	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.068	-0.025	21.112	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.019	0.014	23.619	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.006	-0.019	23.971	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.003	0.005	26.412	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.044	-0.008	27.983	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.062	0.036	29.050	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.790	0.852	30.813	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.913	0.959	31.784	0.017	0.017	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.010	-0.006	35.840	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.028	-0.011	39.086	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.813	0.905	37.173	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.002	0.009	34.615	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.010	0.011	38.555	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.043	0.012	40.468	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.836	-0.903	42.050	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.045	-0.009	38.543	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.031	0.024	35.903	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.827	0.879	37.609	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.050	0.061	34.180	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.013	-0.017	36.003	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.026	0.058	32.452	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.904	-0.955	34.871	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.767	0.874	35.251	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.806	-0.873	37.439	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.047	-0.040	39.885	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.010	0.008	41.381	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.009	-0.012	38.528	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.894	-0.923	35.025	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.006	0.009	36.658	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.010	-0.020	31.831	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.778	-0.888	34.873	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.055	0.022	30.269	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.004	-0.022	34.549	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.834	0.911	35.569	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.024	-0.020	36.875	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.037	-0.011	32.840	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.008	0.008	28.243	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.025	-0.002	31.800	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.075	0.059	32.127	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.042	-0.027	31.083	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.071	-0.046	28.232	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.009	-0.007	23.112	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.015	23.798	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.015	0.025	17.531	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.002	0.006	20.971	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.015	-0.008	18.628	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.799	-0.940	20.518	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.827	-0.928	20.132	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.009	-0.009	19.928	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.033	0.019	19.313	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.099	0.013	22.155	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.006	-0.011	25.036	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.046	0.018	25.907	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.025	0.005	26.636	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.005	-0.004	27.288	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.042	0.022	24.516	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.027	0.021	26.396	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.013	0.012	28.914	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.004	-0.017	27.188	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.031	0.019	27.724	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.827	-0.931	28.454	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.087	-0.035	31.235	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.018	-0.015	26.765	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.935	-0.962	30.000	0.017	0.017	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.041	-0.055	31.830	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.100	-0.040	31.316	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.924	-0.955	33.387	0.010	0.010	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.028	-0.001	28.863	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.015	-0.012	25.518	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.015	-0.018	22.877	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.024	0.003	19.420	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.795	-0.883	14.251	0.200	0.200	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.053	-0.029	18.845	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.043	-0.049	14.262	0.043	0.043	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.015	-0.002	16.301	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.000	0.011	15.434	0.020	0.020	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.018	-0.013	15.478	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.844	-0.922	17.570	0.075	0.075	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.031	-0.012	19.676	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.844	-0.929	23.025	0.017	0.017	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.019	-0.032	26.025	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.031	0.000	29.277	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.819	0.885	30.562	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.001	0.020	28.657	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.871	0.928	19.463	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.037	-0.021	27.358	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.850	0.916	26.563	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.023	0.017	22.713	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.006	0.009	24.568	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.039	0.026	21.835	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.006	0.008	16.750	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.029	-0.029	17.108	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.010	0.023	8.741	0.014	0.014	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.010	-0.013	12.991	-0.047	-0.047	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.023	0.009	9.233	0.048	0.048	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.069	-0.030	10.875	0.017	0.017	0.000	0.000	0.000	0.000

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