FMO DATABASE

FMODB ID: JQ7N9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2026843.76764
FMO2-HF: Nuclear repulsion	1955244.69938
FMO2-HF: Total energy	-71599.068261
FMO2-MP2: Total energy	-71808.009952

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.
-1.407	1.541	0.051	-1.193	-1.804	0.004

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 : -0.009 / q_NPA : -0.016

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	-0.008	-0.007	3.801	-1.035	1.047	-0.015	-0.987	-1.080	0.004
4	A	15	TRP	0	0.039	-0.002	6.391	0.308	0.308	0.000	0.000	0.000	0.000
5	A	16	ILE	0	0.000	0.030	10.174	-0.166	-0.166	0.000	0.000	0.000	0.000
6	A	17	ASN	0	-0.039	-0.033	13.110	0.078	0.078	0.000	0.000	0.000	0.000
7	A	18	ARG	1	0.914	0.966	11.888	0.222	0.222	0.000	0.000	0.000	0.000
8	A	19	PRO	0	0.024	0.038	14.267	0.005	0.005	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.894	-0.934	16.651	0.011	0.011	0.000	0.000	0.000	0.000
10	A	21	TYR	0	-0.094	-0.076	18.601	0.042	0.042	0.000	0.000	0.000	0.000
11	A	22	SER	0	-0.030	-0.024	14.582	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.843	-0.910	14.966	0.470	0.470	0.000	0.000	0.000	0.000
13	A	24	VAL	0	-0.033	-0.022	8.458	-0.069	-0.069	0.000	0.000	0.000	0.000
14	A	25	SER	0	-0.021	-0.001	11.625	0.115	0.115	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.974	-0.994	9.777	1.708	1.708	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.948	-0.965	10.837	1.011	1.011	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.800	0.870	13.220	-0.676	-0.676	0.000	0.000	0.000	0.000
18	A	29	ILE	0	-0.045	-0.012	9.811	0.092	0.092	0.000	0.000	0.000	0.000
19	A	30	VAL	0	0.022	0.017	14.315	-0.090	-0.090	0.000	0.000	0.000	0.000
20	A	31	ILE	0	-0.029	-0.018	14.582	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	32	VAL	0	0.003	0.006	17.516	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	33	SER	0	-0.034	-0.031	20.167	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.766	-0.895	20.343	-0.084	-0.084	0.000	0.000	0.000	0.000
24	A	35	ALA	0	-0.065	-0.060	23.091	0.000	0.000	0.000	0.000	0.000	0.000
25	A	36	ASN	0	-0.064	-0.025	25.954	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	37	THR	0	0.016	0.016	21.889	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	38	ASP	-1	-0.812	-0.933	23.595	-0.143	-0.143	0.000	0.000	0.000	0.000
28	A	39	PHE	0	-0.048	-0.017	17.080	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	40	TRP	0	-0.024	-0.018	22.933	0.022	0.022	0.000	0.000	0.000	0.000
30	A	41	GLU	-1	-0.781	-0.859	24.850	-0.281	-0.281	0.000	0.000	0.000	0.000
31	A	42	ASN	0	-0.022	-0.015	26.901	0.015	0.015	0.000	0.000	0.000	0.000
32	A	43	THR	0	-0.026	-0.029	30.522	0.013	0.013	0.000	0.000	0.000	0.000
33	A	44	TYR	0	-0.039	-0.011	32.288	0.005	0.005	0.000	0.000	0.000	0.000
34	A	45	TYR	0	-0.004	-0.021	32.102	0.007	0.007	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.945	-0.947	33.656	-0.128	-0.128	0.000	0.000	0.000	0.000
36	A	47	PHE	0	-0.046	-0.026	29.522	0.003	0.003	0.000	0.000	0.000	0.000
37	A	48	SER	0	-0.049	-0.054	25.869	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	49	HIS	0	-0.055	-0.011	25.248	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	50	TYR	0	0.084	0.009	15.553	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	51	THR	0	0.015	0.000	20.541	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.020	0.022	19.949	0.025	0.025	0.000	0.000	0.000	0.000
42	A	53	HIS	0	0.019	0.022	16.228	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	54	VAL	0	0.004	-0.010	12.344	0.058	0.058	0.000	0.000	0.000	0.000
44	A	55	TYR	0	0.003	0.007	5.906	0.130	0.130	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.018	-0.004	8.059	0.360	0.360	0.000	0.000	0.000	0.000
46	A	57	LYS	1	0.935	0.988	2.798	-2.681	-2.014	0.068	-0.195	-0.540	0.000
47	A	58	GLU	-1	-0.874	-0.931	4.648	-1.126	-0.943	-0.001	-0.009	-0.172	0.000
48	A	59	THR	0	-0.066	-0.036	5.188	-0.173	-0.157	-0.001	-0.002	-0.012	0.000
49	A	60	GLU	-1	-0.819	-0.899	7.853	-0.943	-0.943	0.000	0.000	0.000	0.000
50	A	61	SER	0	-0.035	-0.010	10.888	0.094	0.094	0.000	0.000	0.000	0.000
51	A	62	ASP	-1	-0.890	-0.936	12.600	-0.277	-0.277	0.000	0.000	0.000	0.000
52	A	63	PHE	0	-0.008	-0.027	12.117	0.015	0.015	0.000	0.000	0.000	0.000
53	A	64	THR	0	0.013	0.000	14.246	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	65	PHE	0	-0.005	0.005	11.091	0.038	0.038	0.000	0.000	0.000	0.000
55	A	66	GLN	0	0.043	0.026	14.722	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	67	VAL	0	0.016	0.015	15.356	0.062	0.062	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.745	0.840	17.254	-0.281	-0.281	0.000	0.000	0.000	0.000
58	A	69	VAL	0	-0.016	-0.026	19.232	0.031	0.031	0.000	0.000	0.000	0.000
59	A	70	LYS	1	0.882	0.941	21.096	-0.295	-0.295	0.000	0.000	0.000	0.000
60	A	71	ALA	0	0.025	0.015	22.957	0.012	0.012	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.923	-0.947	24.637	0.111	0.111	0.000	0.000	0.000	0.000
62	A	73	PHE	0	-0.045	-0.038	24.876	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	74	SER	0	-0.044	-0.024	29.244	0.004	0.004	0.000	0.000	0.000	0.000
64	A	75	ALA	0	-0.028	-0.002	31.007	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	76	LEU	0	-0.014	-0.015	31.482	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	77	TYR	0	0.009	-0.015	29.509	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.716	-0.837	27.240	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	79	GLN	0	0.010	0.003	23.649	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	80	ALA	0	0.023	0.009	21.174	0.001	0.001	0.000	0.000	0.000	0.000
70	A	81	GLY	0	-0.027	-0.015	19.656	0.013	0.013	0.000	0.000	0.000	0.000
71	A	82	ILE	0	-0.087	-0.023	16.081	0.010	0.010	0.000	0.000	0.000	0.000
72	A	83	PHE	0	0.061	0.009	13.768	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	84	ILE	0	-0.026	-0.021	13.691	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.022	0.010	13.047	0.068	0.068	0.000	0.000	0.000	0.000
75	A	86	GLY	0	0.012	-0.003	13.243	-0.091	-0.091	0.000	0.000	0.000	0.000
76	A	87	THR	0	-0.035	-0.023	15.080	-0.062	-0.062	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.857	-0.937	17.318	-0.498	-0.498	0.000	0.000	0.000	0.000
78	A	89	THR	0	-0.004	0.010	19.512	0.030	0.030	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.019	-0.007	19.265	0.039	0.039	0.000	0.000	0.000	0.000
80	A	91	TRP	0	-0.021	0.009	17.570	-0.061	-0.061	0.000	0.000	0.000	0.000
81	A	92	ILE	0	-0.005	-0.012	17.916	0.056	0.056	0.000	0.000	0.000	0.000
82	A	93	LYS	1	0.868	0.940	18.111	0.142	0.142	0.000	0.000	0.000	0.000
83	A	94	ALA	0	-0.005	-0.018	20.149	0.021	0.021	0.000	0.000	0.000	0.000
84	A	95	GLY	0	0.020	0.011	21.057	0.004	0.004	0.000	0.000	0.000	0.000
85	A	96	ILE	0	-0.009	0.004	23.546	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.896	-0.963	25.918	-0.106	-0.106	0.000	0.000	0.000	0.000
87	A	98	PHE	0	-0.022	-0.002	28.485	0.008	0.008	0.000	0.000	0.000	0.000
88	A	99	ASN	0	0.017	-0.012	31.491	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	100	ASP	-1	-0.921	-0.944	34.682	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	101	GLY	0	-0.031	-0.003	36.970	0.004	0.004	0.000	0.000	0.000	0.000
91	A	102	GLN	0	0.002	-0.003	35.561	0.007	0.007	0.000	0.000	0.000	0.000
92	A	103	PRO	0	-0.015	0.004	31.330	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	104	SER	0	-0.019	-0.024	31.273	0.006	0.006	0.000	0.000	0.000	0.000
94	A	105	ILE	0	-0.032	-0.007	25.609	0.000	0.000	0.000	0.000	0.000	0.000
95	A	106	GLY	0	0.019	-0.001	27.011	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	107	CYS	0	-0.119	-0.061	22.869	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	108	VAL	0	0.045	0.022	23.725	0.010	0.010	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.003	-0.003	22.809	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	110	THR	0	0.028	0.022	22.227	0.033	0.033	0.000	0.000	0.000	0.000
100	A	111	ASN	0	0.018	0.016	22.423	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	112	ASN	0	-0.057	-0.032	24.256	0.013	0.013	0.000	0.000	0.000	0.000
102	A	113	ASN	0	0.023	-0.006	26.183	0.005	0.005	0.000	0.000	0.000	0.000
103	A	114	SER	0	-0.007	-0.005	25.386	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	115	ASP	-1	-0.841	-0.888	27.013	-0.126	-0.126	0.000	0.000	0.000	0.000
105	A	116	TRP	0	-0.014	-0.003	27.663	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	117	SER	0	0.014	0.023	28.724	0.005	0.005	0.000	0.000	0.000	0.000
107	A	118	THR	0	0.011	-0.013	29.328	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	GLY	0	0.036	0.016	31.521	0.001	0.001	0.000	0.000	0.000	0.000
109	A	120	LEU	0	0.018	0.006	32.914	0.003	0.003	0.000	0.000	0.000	0.000
110	A	121	PHE	0	0.045	0.021	28.504	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	122	PRO	0	-0.058	-0.024	32.239	0.003	0.003	0.000	0.000	0.000	0.000
112	A	123	GLY	0	0.006	-0.006	31.313	0.005	0.005	0.000	0.000	0.000	0.000
113	A	124	ASN	0	0.049	0.025	29.968	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	125	PRO	0	0.011	-0.005	29.082	0.007	0.007	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.041	0.023	27.410	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	127	ASP	-1	-0.855	-0.902	25.112	0.205	0.205	0.000	0.000	0.000	0.000
117	A	128	PHE	0	-0.036	0.006	23.068	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	129	TRP	0	-0.038	-0.020	21.083	0.003	0.003	0.000	0.000	0.000	0.000
119	A	130	MET	0	-0.022	0.004	19.445	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	131	ARG	1	0.843	0.911	18.910	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	132	VAL	0	0.001	0.016	16.293	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	133	THR	0	-0.052	-0.033	17.071	0.020	0.020	0.000	0.000	0.000	0.000
123	A	134	SER	0	0.029	0.007	15.447	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	135	LYS	1	0.952	0.975	16.751	0.080	0.080	0.000	0.000	0.000	0.000
125	A	136	SER	0	-0.017	-0.008	19.193	0.021	0.021	0.000	0.000	0.000	0.000
126	A	137	ASP	-1	-0.807	-0.889	19.230	-0.322	-0.322	0.000	0.000	0.000	0.000
127	A	138	VAL	0	-0.050	-0.005	21.339	0.002	0.002	0.000	0.000	0.000	0.000
128	A	139	ILE	0	0.014	0.014	17.725	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	140	ARG	1	0.932	0.965	20.893	0.081	0.081	0.000	0.000	0.000	0.000
130	A	141	ILE	0	0.024	0.006	20.398	0.003	0.003	0.000	0.000	0.000	0.000
131	A	142	GLN	0	-0.023	-0.031	22.397	0.006	0.006	0.000	0.000	0.000	0.000
132	A	143	TYR	0	0.063	0.033	23.036	0.002	0.002	0.000	0.000	0.000	0.000
133	A	144	SER	0	-0.007	-0.026	25.167	0.007	0.007	0.000	0.000	0.000	0.000
134	A	145	ILE	0	0.024	0.012	26.562	0.004	0.004	0.000	0.000	0.000	0.000
135	A	146	ASP	-1	-0.788	-0.886	28.862	0.096	0.096	0.000	0.000	0.000	0.000
136	A	147	GLY	0	0.036	0.038	25.391	0.014	0.014	0.000	0.000	0.000	0.000
137	A	148	LYS	1	0.847	0.925	26.189	-0.112	-0.112	0.000	0.000	0.000	0.000
138	A	149	ASN	0	-0.087	-0.056	28.711	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	150	TRP	0	0.012	0.008	22.053	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	151	PRO	0	0.017	0.028	27.586	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	152	LEU	0	-0.042	-0.029	26.360	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	153	LEU	0	-0.029	0.001	24.629	0.004	0.004	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.826	0.879	24.764	0.130	0.130	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.039	-0.022	25.166	0.004	0.004	0.000	0.000	0.000	0.000
145	A	156	CYS	0	0.005	0.015	23.257	0.005	0.005	0.000	0.000	0.000	0.000
146	A	157	THR	0	0.023	0.003	23.529	0.008	0.008	0.000	0.000	0.000	0.000
147	A	158	TRP	0	-0.054	-0.061	15.081	0.026	0.026	0.000	0.000	0.000	0.000
148	A	159	PRO	0	-0.003	0.011	19.916	0.006	0.006	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.041	0.036	17.858	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	161	THR	0	-0.015	-0.018	16.396	0.013	0.013	0.000	0.000	0.000	0.000
151	A	162	ARG	1	0.851	0.909	14.485	0.401	0.401	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.875	0.930	9.241	1.319	1.319	0.000	0.000	0.000	0.000
153	A	164	ARG	1	0.857	0.941	10.829	0.528	0.528	0.000	0.000	0.000	0.000
154	A	165	PHE	0	0.006	0.007	7.431	-0.194	-0.194	0.000	0.000	0.000	0.000
155	A	166	ILE	0	-0.019	-0.003	8.855	0.253	0.253	0.000	0.000	0.000	0.000
156	A	167	GLY	0	0.030	-0.002	9.180	-0.152	-0.152	0.000	0.000	0.000	0.000
157	A	168	VAL	0	0.000	0.016	11.422	0.058	0.058	0.000	0.000	0.000	0.000
158	A	169	MET	0	0.007	0.003	14.244	-0.092	-0.092	0.000	0.000	0.000	0.000
159	A	170	CYS	0	-0.036	-0.012	17.035	0.060	0.060	0.000	0.000	0.000	0.000
160	A	171	CYS	0	-0.056	-0.017	19.911	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	172	SER	0	0.072	0.044	22.847	0.032	0.032	0.000	0.000	0.000	0.000
162	A	173	PRO	0	0.024	0.034	26.042	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.927	0.964	28.204	0.087	0.087	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.838	0.926	28.264	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	176	LYS	1	0.934	0.950	25.063	0.000	0.000	0.000	0.000	0.000	0.000
166	A	177	GLY	0	-0.018	-0.009	24.976	0.011	0.011	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.054	0.002	23.981	0.022	0.022	0.000	0.000	0.000	0.000
168	A	179	SER	0	0.012	0.006	22.162	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	180	ALA	0	0.002	-0.011	19.812	0.000	0.000	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.814	-0.881	18.784	0.363	0.363	0.000	0.000	0.000	0.000
171	A	182	PHE	0	-0.036	-0.030	15.157	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	183	THR	0	0.033	0.005	15.899	0.085	0.085	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.800	-0.902	17.089	0.248	0.248	0.000	0.000	0.000	0.000
174	A	185	ILE	0	-0.021	0.004	11.026	-0.076	-0.076	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.020	-0.011	13.146	0.113	0.113	0.000	0.000	0.000	0.000
176	A	187	LEU	0	0.008	0.013	7.802	-0.132	-0.132	0.000	0.000	0.000	0.000
177	A	188	THR	0	-0.022	-0.014	11.826	0.102	0.102	0.000	0.000	0.000	0.000
178	A	189	THR	0	0.061	0.046	13.499	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	190	PRO	0	-0.028	-0.013	15.687	0.033	0.033	0.000	0.000	0.000	0.000

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