FMO DATABASE

FMODB ID: 3J8LL

Calculation Name: 3MEP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MEP

Chain ID: A

ChEMBL ID:

UniProt ID: Q6D507

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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2028731.386603
FMO2-HF: Nuclear repulsion	1957131.886722
FMO2-HF: Total energy	-71599.499881
FMO2-MP2: Total energy	-71808.478035

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:12:GLN)

Summations of interaction energy for fragment #1(A:12:GLN)

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.
-27.926	-30.657	12.379	-5.16	-4.487	0.053

Interaction energy analysis for fragmet #1(A:12:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.006

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	14	THR	0	0.001	-0.009	3.856	-1.091	0.207	-0.009	-0.509	-0.780	0.001
4	A	15	TRP	0	0.039	0.000	6.279	0.536	0.536	0.000	0.000	0.000	0.000
5	A	16	ILE	0	-0.021	0.012	10.120	-0.178	-0.178	0.000	0.000	0.000	0.000
6	A	17	ASN	0	-0.027	-0.032	13.127	0.038	0.038	0.000	0.000	0.000	0.000
7	A	18	ARG	1	0.925	0.968	12.300	0.074	0.074	0.000	0.000	0.000	0.000
8	A	19	PRO	0	0.024	0.035	14.534	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.879	-0.930	17.106	0.060	0.060	0.000	0.000	0.000	0.000
10	A	21	TYR	0	-0.074	-0.060	18.848	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	22	SER	0	-0.033	-0.024	14.548	0.018	0.018	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.855	-0.909	15.115	0.473	0.473	0.000	0.000	0.000	0.000
13	A	24	VAL	0	-0.026	-0.027	8.561	0.049	0.049	0.000	0.000	0.000	0.000
14	A	25	SER	0	-0.012	0.011	11.722	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.991	-1.001	9.794	1.397	1.397	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.933	-0.962	10.849	1.185	1.185	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.790	0.870	13.741	-0.676	-0.676	0.000	0.000	0.000	0.000
18	A	29	ILE	0	-0.018	-0.008	9.619	0.084	0.084	0.000	0.000	0.000	0.000
19	A	30	VAL	0	-0.015	-0.005	14.187	-0.077	-0.077	0.000	0.000	0.000	0.000
20	A	31	ILE	0	-0.023	-0.018	14.380	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	32	VAL	0	0.010	0.009	17.607	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	33	SER	0	-0.011	-0.010	20.475	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.738	-0.874	20.880	0.085	0.085	0.000	0.000	0.000	0.000
24	A	35	ALA	0	-0.036	-0.030	23.519	0.009	0.009	0.000	0.000	0.000	0.000
25	A	36	ASN	0	-0.062	-0.025	26.358	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	37	THR	0	0.007	0.013	22.159	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	38	ASP	-1	-0.789	-0.931	23.657	0.175	0.175	0.000	0.000	0.000	0.000
28	A	39	PHE	0	-0.024	-0.006	16.871	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	40	TRP	0	-0.037	-0.026	22.682	0.029	0.029	0.000	0.000	0.000	0.000
30	A	41	GLU	-1	-0.812	-0.878	24.640	0.020	0.020	0.000	0.000	0.000	0.000
31	A	42	ASN	0	-0.028	-0.020	26.656	0.001	0.001	0.000	0.000	0.000	0.000
32	A	43	THR	0	0.001	-0.020	30.388	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	44	TYR	0	-0.019	0.011	32.477	0.006	0.006	0.000	0.000	0.000	0.000
34	A	45	TYR	0	-0.024	-0.029	32.127	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.964	-0.967	33.337	0.042	0.042	0.000	0.000	0.000	0.000
36	A	47	PHE	0	-0.014	-0.006	29.312	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	48	SER	0	-0.047	-0.045	25.421	0.007	0.007	0.000	0.000	0.000	0.000
38	A	49	HIS	0	-0.048	-0.012	24.807	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	50	TYR	0	0.087	0.022	15.016	0.049	0.049	0.000	0.000	0.000	0.000
40	A	51	THR	0	0.032	0.015	19.939	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.009	0.000	20.233	0.003	0.003	0.000	0.000	0.000	0.000
42	A	53	HIS	0	0.008	0.012	16.419	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	54	VAL	0	0.000	-0.014	12.326	0.072	0.072	0.000	0.000	0.000	0.000
44	A	55	TYR	0	-0.013	0.006	5.789	0.227	0.227	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.033	0.002	8.288	0.232	0.232	0.000	0.000	0.000	0.000
46	A	57	LYS	1	0.880	0.934	1.948	-31.862	-35.891	12.388	-4.651	-3.707	0.052
47	A	58	GLU	-1	-0.862	-0.924	4.941	-0.217	-0.217	0.000	0.000	0.000	0.000
48	A	59	THR	0	-0.046	-0.028	5.417	1.648	1.648	0.000	0.000	0.000	0.000
49	A	60	GLU	-1	-0.805	-0.895	8.113	-0.330	-0.330	0.000	0.000	0.000	0.000
50	A	61	SER	0	-0.056	-0.015	10.948	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	62	ASP	-1	-0.841	-0.904	12.924	0.565	0.565	0.000	0.000	0.000	0.000
52	A	63	PHE	0	-0.022	-0.025	12.538	0.139	0.139	0.000	0.000	0.000	0.000
53	A	64	THR	0	-0.016	-0.022	14.652	-0.191	-0.191	0.000	0.000	0.000	0.000
54	A	65	PHE	0	0.003	-0.002	10.985	0.178	0.178	0.000	0.000	0.000	0.000
55	A	66	GLN	0	0.024	0.013	14.770	-0.224	-0.224	0.000	0.000	0.000	0.000
56	A	67	VAL	0	0.026	0.020	15.198	0.139	0.139	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.744	0.836	17.096	-0.573	-0.573	0.000	0.000	0.000	0.000
58	A	69	VAL	0	-0.011	-0.016	18.906	0.060	0.060	0.000	0.000	0.000	0.000
59	A	70	LYS	1	0.865	0.932	20.908	-0.573	-0.573	0.000	0.000	0.000	0.000
60	A	71	ALA	0	0.010	0.007	22.795	0.016	0.016	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.854	-0.905	24.596	0.272	0.272	0.000	0.000	0.000	0.000
62	A	73	PHE	0	-0.053	-0.033	24.950	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	74	SER	0	-0.061	-0.034	29.169	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	75	ALA	0	-0.015	-0.006	31.008	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	76	LEU	0	-0.005	-0.006	31.440	0.011	0.011	0.000	0.000	0.000	0.000
66	A	77	TYR	0	0.031	-0.002	29.410	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.700	-0.810	27.101	0.199	0.199	0.000	0.000	0.000	0.000
68	A	79	GLN	0	-0.048	-0.040	23.493	0.018	0.018	0.000	0.000	0.000	0.000
69	A	80	ALA	0	0.033	0.013	21.196	0.007	0.007	0.000	0.000	0.000	0.000
70	A	81	GLY	0	-0.022	-0.020	19.641	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	82	ILE	0	-0.071	-0.020	15.960	0.075	0.075	0.000	0.000	0.000	0.000
72	A	83	PHE	0	0.061	0.015	13.767	-0.078	-0.078	0.000	0.000	0.000	0.000
73	A	84	ILE	0	-0.026	-0.018	13.964	0.138	0.138	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.038	0.016	13.287	-0.081	-0.081	0.000	0.000	0.000	0.000
75	A	86	GLY	0	-0.016	-0.012	13.131	0.072	0.072	0.000	0.000	0.000	0.000
76	A	87	THR	0	-0.040	-0.020	14.912	-0.064	-0.064	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.867	-0.939	17.136	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	89	THR	0	-0.004	0.001	19.102	0.017	0.017	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.018	-0.004	19.034	0.015	0.015	0.000	0.000	0.000	0.000
80	A	91	TRP	0	-0.014	0.003	17.519	0.038	0.038	0.000	0.000	0.000	0.000
81	A	92	ILE	0	0.004	-0.012	18.019	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	93	LYS	1	0.859	0.951	18.243	-0.163	-0.163	0.000	0.000	0.000	0.000
83	A	94	ALA	0	-0.001	-0.011	20.261	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	95	GLY	0	0.021	0.005	21.062	0.056	0.056	0.000	0.000	0.000	0.000
85	A	96	ILE	0	-0.009	0.015	23.406	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.887	-0.960	25.635	0.210	0.210	0.000	0.000	0.000	0.000
87	A	98	PHE	0	-0.031	-0.004	28.212	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	99	ASN	0	0.004	0.000	31.241	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	100	ASP	-1	-0.887	-0.947	34.558	0.121	0.121	0.000	0.000	0.000	0.000
90	A	101	GLY	0	-0.028	0.001	36.573	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	102	GLN	0	-0.036	-0.011	35.435	0.001	0.001	0.000	0.000	0.000	0.000
92	A	103	PRO	0	-0.008	-0.003	31.501	0.004	0.004	0.000	0.000	0.000	0.000
93	A	104	SER	0	-0.013	-0.025	31.415	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	105	ILE	0	-0.033	-0.015	25.805	0.020	0.020	0.000	0.000	0.000	0.000
95	A	106	GLY	0	0.029	0.001	27.123	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	107	CYS	0	-0.111	-0.059	22.978	0.034	0.034	0.000	0.000	0.000	0.000
97	A	108	VAL	0	0.043	0.027	23.928	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	109	VAL	0	-0.003	-0.006	22.903	0.030	0.030	0.000	0.000	0.000	0.000
99	A	110	THR	0	0.013	0.013	22.129	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	111	ASN	0	-0.005	-0.009	22.446	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	112	ASN	0	-0.037	-0.030	24.279	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	113	ASN	0	0.024	0.016	26.111	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	114	SER	0	-0.002	-0.001	25.352	0.011	0.011	0.000	0.000	0.000	0.000
104	A	115	ASP	-1	-0.807	-0.850	27.200	0.162	0.162	0.000	0.000	0.000	0.000
105	A	116	TRP	0	0.003	-0.005	27.422	0.021	0.021	0.000	0.000	0.000	0.000
106	A	117	SER	0	-0.012	0.008	28.561	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	118	THR	0	0.017	0.002	29.203	0.024	0.024	0.000	0.000	0.000	0.000
108	A	119	GLY	0	0.028	0.013	31.478	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	120	LEU	0	0.027	0.013	33.007	0.009	0.009	0.000	0.000	0.000	0.000
110	A	121	PHE	0	0.041	0.017	28.440	0.012	0.012	0.000	0.000	0.000	0.000
111	A	122	PRO	0	-0.049	-0.017	32.009	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	123	GLY	0	0.004	0.000	31.311	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	124	ASN	0	0.031	0.013	29.838	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	125	PRO	0	0.002	-0.005	28.868	0.022	0.022	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.049	0.020	27.364	0.014	0.014	0.000	0.000	0.000	0.000
116	A	127	ASP	-1	-0.855	-0.902	24.963	0.443	0.443	0.000	0.000	0.000	0.000
117	A	128	PHE	0	-0.028	0.010	23.022	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	129	TRP	0	-0.042	-0.027	21.100	0.023	0.023	0.000	0.000	0.000	0.000
119	A	130	MET	0	-0.011	0.010	19.298	-0.067	-0.067	0.000	0.000	0.000	0.000
120	A	131	ARG	1	0.802	0.893	18.780	-0.514	-0.514	0.000	0.000	0.000	0.000
121	A	132	VAL	0	0.028	0.026	16.535	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	133	THR	0	-0.014	-0.008	17.620	0.111	0.111	0.000	0.000	0.000	0.000
123	A	134	SER	0	0.027	0.022	15.795	-0.107	-0.107	0.000	0.000	0.000	0.000
124	A	135	LYS	1	0.942	0.962	16.995	-0.321	-0.321	0.000	0.000	0.000	0.000
125	A	136	SER	0	-0.007	-0.016	19.438	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	137	ASP	-1	-0.791	-0.843	19.247	0.273	0.273	0.000	0.000	0.000	0.000
127	A	138	VAL	0	-0.036	-0.008	21.371	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	139	ILE	0	0.012	0.011	17.860	0.059	0.059	0.000	0.000	0.000	0.000
129	A	140	ARG	1	0.934	0.962	21.162	-0.387	-0.387	0.000	0.000	0.000	0.000
130	A	141	ILE	0	0.022	0.015	20.523	0.059	0.059	0.000	0.000	0.000	0.000
131	A	142	GLN	0	-0.015	-0.021	22.629	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	143	TYR	0	0.067	0.039	23.045	0.036	0.036	0.000	0.000	0.000	0.000
133	A	144	SER	0	-0.013	-0.036	25.044	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	145	ILE	0	0.042	0.012	26.567	0.009	0.009	0.000	0.000	0.000	0.000
135	A	146	ASP	-1	-0.781	-0.866	28.507	0.307	0.307	0.000	0.000	0.000	0.000
136	A	147	GLY	0	0.052	0.041	25.219	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	148	LYS	1	0.799	0.893	25.865	-0.290	-0.290	0.000	0.000	0.000	0.000
138	A	149	ASN	0	-0.055	-0.035	28.579	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	150	TRP	0	-0.001	0.003	21.721	0.021	0.021	0.000	0.000	0.000	0.000
140	A	151	PRO	0	-0.001	0.015	27.701	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	152	LEU	0	-0.039	-0.031	26.577	0.027	0.027	0.000	0.000	0.000	0.000
142	A	153	LEU	0	-0.020	0.004	24.796	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.808	0.860	24.772	-0.238	-0.238	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.041	-0.026	25.303	0.034	0.034	0.000	0.000	0.000	0.000
145	A	156	CYS	0	-0.019	-0.003	23.345	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	157	THR	0	0.048	0.020	23.948	0.024	0.024	0.000	0.000	0.000	0.000
147	A	158	TRP	0	-0.047	-0.044	15.012	0.026	0.026	0.000	0.000	0.000	0.000
148	A	159	PRO	0	-0.022	0.001	19.876	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.057	0.035	17.863	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	161	THR	0	-0.020	-0.009	15.799	0.019	0.019	0.000	0.000	0.000	0.000
151	A	162	ARG	1	0.832	0.868	14.483	-0.219	-0.219	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.843	0.929	8.992	0.392	0.392	0.000	0.000	0.000	0.000
153	A	164	ARG	1	0.844	0.910	10.987	-0.683	-0.683	0.000	0.000	0.000	0.000
154	A	165	PHE	0	0.008	0.006	7.351	0.358	0.358	0.000	0.000	0.000	0.000
155	A	166	ILE	0	-0.025	-0.008	9.071	-0.150	-0.150	0.000	0.000	0.000	0.000
156	A	167	GLY	0	0.022	-0.003	9.455	0.312	0.312	0.000	0.000	0.000	0.000
157	A	168	VAL	0	0.005	0.015	11.662	-0.107	-0.107	0.000	0.000	0.000	0.000
158	A	169	MET	0	0.000	-0.002	14.071	-0.058	-0.058	0.000	0.000	0.000	0.000
159	A	170	CYS	0	-0.042	-0.013	16.848	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	171	CYS	0	-0.031	0.020	19.768	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	172	SER	0	0.051	0.019	22.670	0.018	0.018	0.000	0.000	0.000	0.000
162	A	173	PRO	0	0.027	0.031	26.193	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.866	0.928	28.249	-0.111	-0.111	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.781	0.891	28.262	-0.199	-0.199	0.000	0.000	0.000	0.000
165	A	176	LYS	1	0.808	0.893	24.262	-0.096	-0.096	0.000	0.000	0.000	0.000
166	A	177	GLY	0	0.014	-0.001	25.148	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.056	-0.019	23.874	0.005	0.005	0.000	0.000	0.000	0.000
168	A	179	SER	0	-0.049	-0.022	22.508	0.030	0.030	0.000	0.000	0.000	0.000
169	A	180	ALA	0	0.054	0.011	20.041	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.799	-0.875	18.866	0.578	0.578	0.000	0.000	0.000	0.000
171	A	182	PHE	0	-0.036	-0.022	15.161	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	183	THR	0	0.030	0.009	16.062	0.038	0.038	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.788	-0.897	17.156	0.595	0.595	0.000	0.000	0.000	0.000
174	A	185	ILE	0	-0.022	0.005	10.933	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.014	-0.001	12.935	0.123	0.123	0.000	0.000	0.000	0.000
176	A	187	LEU	0	0.001	0.004	7.831	-0.089	-0.089	0.000	0.000	0.000	0.000
177	A	188	THR	0	-0.006	-0.002	11.472	0.118	0.118	0.000	0.000	0.000	0.000
178	A	189	THR	0	0.066	0.033	13.579	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	190	PRO	0	-0.053	-0.019	15.833	-0.053	-0.053	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLN)