FMO DATABASE

FMODB ID: 3JL8L

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	OptH
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	-1821094.237429
FMO2-HF: Nuclear repulsion	1753678.512931
FMO2-HF: Total energy	-67415.724497
FMO2-MP2: Total energy	-67616.318991

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.
-0.034999999999999	4.812	2.732	-2.454	-5.125	-0.003

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 : 0.032 / q_NPA : 0.004

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	0.105	0.042	2.546	-2.151	0.409	0.610	-0.868	-2.302	-0.001
4	A	4	ALA	0	-0.009	0.004	2.081	-0.078	1.219	2.115	-1.326	-2.086	-0.002
5	A	5	SER	0	-0.039	-0.021	3.224	1.326	2.063	0.009	-0.238	-0.509	0.000
6	A	6	TYR	0	0.003	-0.003	5.027	0.336	0.471	-0.001	-0.007	-0.126	0.000
7	A	7	ALA	0	0.056	0.031	7.382	0.215	0.215	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.068	-0.036	6.846	0.337	0.337	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.896	-0.956	9.059	0.129	0.129	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.017	-0.011	11.133	0.053	0.053	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.964	0.982	12.078	0.142	0.142	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.056	-0.028	12.910	0.025	0.025	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.031	-0.002	15.464	0.017	0.017	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.042	-0.004	16.846	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.032	-0.006	19.355	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.013	-0.004	21.907	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.062	-0.035	24.527	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.014	-0.008	28.140	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.033	0.003	30.131	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.031	0.045	29.300	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.034	-0.026	29.607	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.032	-0.002	32.565	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.952	-0.988	33.316	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.007	-0.008	33.010	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.048	-0.002	28.134	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.025	-0.007	24.533	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.021	-0.014	25.310	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.814	-0.921	20.631	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.874	-0.951	22.835	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.061	0.013	19.360	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.018	-0.020	21.057	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.072	-0.041	20.998	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.025	0.021	16.635	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.007	-0.009	19.576	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.892	0.969	22.312	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.004	0.007	19.371	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.055	0.022	19.882	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.023	0.018	17.808	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.000	-0.004	14.645	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.020	0.001	15.635	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.012	-0.011	14.711	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.926	0.969	10.799	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.005	0.010	11.430	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.037	-0.021	12.959	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.845	-0.934	10.123	-0.074	-0.074	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.037	-0.019	8.233	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.005	-0.014	9.072	0.065	0.065	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.925	0.971	11.635	0.079	0.079	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.026	0.018	4.082	-0.193	-0.075	-0.001	-0.015	-0.102	0.000
50	A	50	HIS	1	0.821	0.909	8.372	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.003	-0.013	9.298	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.965	-0.975	10.294	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.989	-0.988	5.989	0.337	0.337	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.053	-0.027	10.024	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.052	-0.039	12.407	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.007	0.007	12.669	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.954	-0.974	15.343	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.044	-0.018	18.667	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.935	0.982	19.655	0.041	0.041	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.052	0.025	17.111	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.860	-0.928	21.589	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.008	-0.021	24.260	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.018	0.032	19.001	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.001	-0.014	22.822	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.023	0.011	24.123	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.014	-0.006	25.117	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.835	-0.866	26.982	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.010	-0.039	29.150	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.954	0.967	24.459	0.019	0.019	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.116	0.068	23.043	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.098	-0.062	23.677	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.037	-0.009	23.660	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.022	0.008	17.733	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.042	0.036	20.221	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.018	-0.012	21.706	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.000	0.001	19.722	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.013	0.014	15.307	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.006	0.001	18.728	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.018	0.006	21.388	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.051	-0.024	17.471	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.039	-0.023	15.206	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.033	0.008	18.806	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.058	-0.018	21.216	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.001	0.009	23.670	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.001	-0.013	24.095	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.012	0.007	26.402	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.042	-0.010	27.842	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.070	0.051	29.294	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.809	0.871	30.904	0.013	0.013	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.967	0.982	33.484	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.012	-0.011	35.941	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.045	-0.019	39.174	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.801	0.907	36.534	0.012	0.012	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.011	-0.002	34.633	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.006	0.024	38.526	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.032	-0.001	40.263	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.917	-0.956	42.236	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.028	-0.011	38.623	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.045	0.033	36.154	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.853	0.895	37.723	0.015	0.015	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.077	0.057	34.725	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.003	-0.014	36.726	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.014	0.046	32.990	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.926	-0.971	35.615	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.854	0.929	35.737	0.014	0.014	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.850	-0.940	37.688	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.012	-0.013	39.994	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.008	0.005	41.437	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.032	-0.021	39.070	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.923	-0.934	35.461	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.011	-0.004	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.002	-0.020	32.497	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.778	-0.894	35.251	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.052	0.023	30.489	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.028	-0.020	34.542	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.909	0.963	35.540	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.009	-0.010	37.031	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.052	-0.017	32.588	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.007	0.000	28.632	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.015	0.008	31.558	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.083	0.063	32.177	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.048	-0.031	31.031	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.042	28.123	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.035	-0.022	23.142	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.012	-0.024	23.668	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.017	0.033	17.868	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.007	0.004	21.121	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.008	-0.009	18.640	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.836	-0.955	20.406	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.858	-0.957	20.094	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.008	-0.001	20.003	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.042	0.019	19.717	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.067	0.007	22.543	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.001	-0.008	25.306	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.040	0.020	26.323	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.009	-0.005	27.075	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.005	-0.002	28.225	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.040	0.022	24.914	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.009	0.001	26.882	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.023	0.020	28.999	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.007	-0.014	27.610	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.021	0.009	27.914	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.892	-0.951	28.591	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.098	-0.049	31.717	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.020	-0.016	27.231	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.930	-0.959	30.446	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.026	-0.021	32.237	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.105	-0.043	31.630	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.935	-0.960	33.657	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.052	-0.014	28.820	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.025	-0.017	25.969	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.021	-0.013	23.235	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.024	-0.006	19.558	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.814	-0.916	14.764	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.026	0.001	18.893	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.084	-0.055	15.041	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.025	-0.004	16.500	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.006	0.010	15.601	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.027	-0.017	15.367	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.940	-0.967	17.641	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.046	-0.020	19.803	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.820	-0.911	22.959	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.041	-0.046	25.940	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.014	-0.006	29.163	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.827	0.926	30.760	0.017	0.017	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.001	0.016	29.505	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.965	0.980	20.093	0.030	0.030	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.049	-0.023	27.889	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.930	0.951	27.038	0.033	0.033	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.022	0.020	22.593	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.007	0.001	25.006	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.039	0.019	21.919	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.001	0.015	17.073	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.009	-0.014	17.273	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.002	0.015	9.267	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.015	-0.013	13.636	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.024	0.001	9.319	0.015	0.015	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.059	-0.024	10.619	-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)