FMO DATABASE

FMODB ID: VKRY1

Calculation Name: 3EHR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHR

Chain ID: A

ChEMBL ID:

UniProt ID: Q92882

Base Structure: X-ray

Registration Date: 2023-09-26

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	-1756324.071045
FMO2-HF: Nuclear repulsion	1686572.319313
FMO2-HF: Total energy	-69751.751732
FMO2-MP2: Total energy	-69955.011314

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:13:GLN)

Summations of interaction energy for fragment #1(A:13: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.
-42.101	-38.353	11.038	-7.04	-7.744	-0.005

Interaction energy analysis for fragmet #1(A:13:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.047

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	15	LYS	1	0.939	0.969	2.109	-8.056	-5.604	3.838	-2.854	-3.436	-0.031
4	A	16	VAL	0	0.014	0.007	4.793	1.826	1.946	-0.001	-0.009	-0.109	0.000
5	A	17	PHE	0	0.032	0.011	7.277	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	18	ARG	1	0.893	0.973	10.916	1.487	1.487	0.000	0.000	0.000	0.000
7	A	19	ALA	0	0.024	0.023	14.307	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.033	-0.016	17.361	0.081	0.081	0.000	0.000	0.000	0.000
9	A	21	TYR	0	0.003	-0.003	20.066	0.114	0.114	0.000	0.000	0.000	0.000
10	A	22	THR	0	0.033	0.011	21.481	-0.076	-0.076	0.000	0.000	0.000	0.000
11	A	23	PHE	0	-0.112	-0.037	21.154	0.006	0.006	0.000	0.000	0.000	0.000
12	A	24	GLU	-1	-0.852	-0.924	23.090	-0.359	-0.359	0.000	0.000	0.000	0.000
13	A	25	PRO	0	-0.049	0.007	23.763	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	26	ARG	1	0.801	0.861	22.993	0.525	0.525	0.000	0.000	0.000	0.000
15	A	27	THR	0	-0.014	-0.005	24.285	0.044	0.044	0.000	0.000	0.000	0.000
16	A	28	PRO	0	0.005	-0.013	24.900	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	29	ASP	-1	-0.918	-0.956	21.280	-0.177	-0.177	0.000	0.000	0.000	0.000
18	A	30	GLU	-1	-0.798	-0.878	20.129	-0.537	-0.537	0.000	0.000	0.000	0.000
19	A	31	LEU	0	-0.041	-0.016	16.196	0.045	0.045	0.000	0.000	0.000	0.000
20	A	32	TYR	0	-0.072	-0.063	20.373	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	33	ILE	0	-0.039	-0.012	17.108	0.003	0.003	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.876	-0.933	20.329	-0.418	-0.418	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.974	-0.995	20.181	-0.754	-0.754	0.000	0.000	0.000	0.000
24	A	36	GLY	0	0.033	0.021	18.932	0.043	0.043	0.000	0.000	0.000	0.000
25	A	37	ASP	-1	-0.945	-0.967	17.364	-0.731	-0.731	0.000	0.000	0.000	0.000
26	A	38	ILE	0	-0.078	-0.044	11.179	-0.180	-0.180	0.000	0.000	0.000	0.000
27	A	39	ILE	0	-0.016	-0.007	11.635	0.196	0.196	0.000	0.000	0.000	0.000
28	A	40	TYR	0	-0.066	-0.060	7.330	-0.765	-0.765	0.000	0.000	0.000	0.000
29	A	41	ILE	0	0.033	0.012	7.752	0.760	0.760	0.000	0.000	0.000	0.000
30	A	42	THR	0	-0.025	-0.027	4.173	-1.600	-1.476	-0.001	-0.032	-0.092	0.000
31	A	43	ASP	-1	-0.906	-0.941	4.130	-2.486	-2.322	-0.001	-0.054	-0.109	0.000
32	A	44	MET	0	-0.042	-0.021	6.863	-0.418	-0.418	0.000	0.000	0.000	0.000
33	A	45	SER	0	-0.061	-0.028	9.189	0.150	0.150	0.000	0.000	0.000	0.000
34	A	46	ASP	-1	-0.887	-0.928	11.025	-0.434	-0.434	0.000	0.000	0.000	0.000
35	A	47	THR	0	-0.034	-0.024	14.069	-0.139	-0.139	0.000	0.000	0.000	0.000
36	A	48	ASN	0	0.001	-0.002	16.960	-0.097	-0.097	0.000	0.000	0.000	0.000
37	A	49	TRP	0	-0.002	0.011	16.523	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	50	TRP	0	0.034	0.004	11.247	-0.215	-0.215	0.000	0.000	0.000	0.000
39	A	51	LYS	1	0.974	0.992	10.809	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	52	GLY	0	0.023	0.005	10.298	-0.292	-0.292	0.000	0.000	0.000	0.000
41	A	53	THR	0	-0.021	-0.018	11.780	0.321	0.321	0.000	0.000	0.000	0.000
42	A	54	SER	0	0.037	0.013	12.773	-0.244	-0.244	0.000	0.000	0.000	0.000
43	A	55	LYS	1	1.016	1.009	15.384	0.636	0.636	0.000	0.000	0.000	0.000
44	A	56	GLY	0	-0.017	-0.003	16.292	0.084	0.084	0.000	0.000	0.000	0.000
45	A	57	ARG	1	0.928	0.970	17.549	0.301	0.301	0.000	0.000	0.000	0.000
46	A	58	THR	0	-0.013	-0.024	13.292	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	59	GLY	0	0.028	0.013	15.324	0.095	0.095	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.023	-0.005	15.118	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	61	ILE	0	0.027	0.008	13.885	0.022	0.022	0.000	0.000	0.000	0.000
50	A	62	PRO	0	-0.008	0.004	16.171	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	63	SER	0	0.008	-0.008	15.466	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	64	ASN	0	-0.022	-0.028	16.426	-0.108	-0.108	0.000	0.000	0.000	0.000
53	A	65	TYR	0	-0.020	-0.004	17.200	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	66	VAL	0	-0.016	-0.004	12.618	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	67	ALA	0	-0.049	-0.022	15.617	-0.112	-0.112	0.000	0.000	0.000	0.000
56	A	68	GLU	-1	-0.915	-0.953	16.879	-0.738	-0.738	0.000	0.000	0.000	0.000
57	A	69	GLN	0	-0.032	-0.024	18.983	0.085	0.085	0.000	0.000	0.000	0.000
58	A	70	ALA	0	0.011	0.018	14.658	0.023	0.023	0.000	0.000	0.000	0.000
59	A	71	GLU	-1	-0.877	-0.922	14.322	-1.357	-1.357	0.000	0.000	0.000	0.000
60	A	72	SER	0	-0.008	-0.017	9.405	-0.086	-0.086	0.000	0.000	0.000	0.000
61	A	73	ILE	0	-0.050	-0.025	9.095	0.360	0.360	0.000	0.000	0.000	0.000
62	A	74	ASP	-1	-0.868	-0.936	7.367	-3.949	-3.949	0.000	0.000	0.000	0.000
63	A	75	ASN	0	-0.062	-0.044	6.754	-0.643	-0.643	0.000	0.000	0.000	0.000
64	A	76	PRO	0	0.067	0.036	6.531	0.708	0.708	0.000	0.000	0.000	0.000
65	A	77	LEU	0	0.057	0.027	8.084	0.442	0.442	0.000	0.000	0.000	0.000
66	A	78	HIS	0	-0.048	-0.036	8.825	0.057	0.057	0.000	0.000	0.000	0.000
67	A	79	GLU	-1	-0.882	-0.948	11.935	-1.333	-1.333	0.000	0.000	0.000	0.000
68	A	80	ALA	0	-0.007	0.003	12.853	0.176	0.176	0.000	0.000	0.000	0.000
69	A	81	ALA	0	0.011	-0.004	13.918	0.135	0.135	0.000	0.000	0.000	0.000
70	A	82	LYS	1	0.916	0.967	15.786	0.624	0.624	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.889	0.941	17.360	0.838	0.838	0.000	0.000	0.000	0.000
72	A	84	GLY	0	0.042	0.040	18.801	0.029	0.029	0.000	0.000	0.000	0.000
73	A	85	ASN	0	-0.028	-0.013	16.898	0.086	0.086	0.000	0.000	0.000	0.000
74	A	86	LEU	0	0.067	0.013	16.591	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	87	SER	0	-0.039	-0.019	16.821	0.023	0.023	0.000	0.000	0.000	0.000
76	A	88	TRP	0	0.032	0.011	11.292	0.170	0.170	0.000	0.000	0.000	0.000
77	A	89	LEU	0	0.021	0.004	12.495	-0.101	-0.101	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.890	0.911	11.982	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	91	GLU	-1	-0.781	-0.856	12.174	-0.732	-0.732	0.000	0.000	0.000	0.000
80	A	92	CYS	0	-0.036	-0.012	8.208	-0.173	-0.173	0.000	0.000	0.000	0.000
81	A	93	LEU	0	-0.053	-0.030	7.863	0.114	0.114	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.907	-0.945	9.459	0.905	0.905	0.000	0.000	0.000	0.000
83	A	95	ASN	0	-0.122	-0.061	7.815	0.387	0.387	0.000	0.000	0.000	0.000
84	A	96	ARG	1	0.912	0.963	2.139	-29.412	-29.049	7.202	-4.015	-3.549	0.026
85	A	97	VAL	0	-0.009	0.005	3.461	1.519	1.885	0.002	-0.068	-0.300	0.000
86	A	98	GLY	0	-0.010	-0.006	3.970	1.125	1.284	-0.001	-0.008	-0.149	0.000
87	A	99	VAL	0	0.032	0.003	6.015	-0.956	-0.956	0.000	0.000	0.000	0.000
88	A	100	ASN	0	-0.017	-0.012	9.226	-0.546	-0.546	0.000	0.000	0.000	0.000
89	A	101	GLY	0	-0.008	0.012	7.235	0.080	0.080	0.000	0.000	0.000	0.000
90	A	102	LEU	0	-0.034	-0.026	8.078	-0.277	-0.277	0.000	0.000	0.000	0.000
91	A	103	ASP	-1	-0.772	-0.881	9.873	-0.881	-0.881	0.000	0.000	0.000	0.000
92	A	104	LYS	1	0.914	0.933	11.136	2.030	2.030	0.000	0.000	0.000	0.000
93	A	105	ALA	0	-0.076	-0.032	14.184	0.106	0.106	0.000	0.000	0.000	0.000
94	A	106	GLY	0	0.055	0.029	14.867	0.091	0.091	0.000	0.000	0.000	0.000
95	A	107	SER	0	0.014	0.014	15.037	0.166	0.166	0.000	0.000	0.000	0.000
96	A	108	THR	0	0.087	0.045	12.429	-0.131	-0.131	0.000	0.000	0.000	0.000
97	A	109	ALA	0	0.068	0.017	11.361	-0.099	-0.099	0.000	0.000	0.000	0.000
98	A	110	LEU	0	0.037	0.016	13.261	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	111	TYR	0	0.002	-0.003	16.314	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	112	TRP	0	0.003	-0.010	14.833	0.006	0.006	0.000	0.000	0.000	0.000
101	A	113	ALA	0	0.014	0.022	17.334	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	114	CYS	0	-0.055	-0.016	18.951	0.019	0.019	0.000	0.000	0.000	0.000
103	A	115	HIS	0	-0.020	-0.011	21.114	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	116	GLY	0	0.011	-0.001	21.738	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	117	GLY	0	-0.068	-0.029	23.266	0.002	0.002	0.000	0.000	0.000	0.000
106	A	118	HIS	0	0.022	0.018	20.450	0.038	0.038	0.000	0.000	0.000	0.000
107	A	119	LYS	1	0.895	0.934	21.627	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.817	-0.903	22.140	-0.086	-0.086	0.000	0.000	0.000	0.000
109	A	121	ILE	0	-0.034	-0.015	16.330	0.039	0.039	0.000	0.000	0.000	0.000
110	A	122	VAL	0	-0.026	-0.013	18.071	0.060	0.060	0.000	0.000	0.000	0.000
111	A	123	GLU	-1	-0.886	-0.949	19.559	0.186	0.186	0.000	0.000	0.000	0.000
112	A	124	MET	0	0.037	0.053	15.797	0.041	0.041	0.000	0.000	0.000	0.000
113	A	125	LEU	0	0.007	0.012	13.167	0.102	0.102	0.000	0.000	0.000	0.000
114	A	126	PHE	0	0.002	-0.016	16.117	0.134	0.134	0.000	0.000	0.000	0.000
115	A	127	THR	0	-0.069	-0.046	17.327	0.061	0.061	0.000	0.000	0.000	0.000
116	A	128	GLN	0	-0.037	-0.018	12.480	0.257	0.257	0.000	0.000	0.000	0.000
117	A	129	PRO	0	-0.002	-0.008	13.064	-0.075	-0.075	0.000	0.000	0.000	0.000
118	A	130	ASN	0	-0.034	-0.023	14.088	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	131	ILE	0	0.005	0.026	14.152	0.072	0.072	0.000	0.000	0.000	0.000
120	A	132	GLU	-1	-0.872	-0.943	14.780	0.610	0.610	0.000	0.000	0.000	0.000
121	A	133	LEU	0	-0.066	-0.035	16.539	-0.099	-0.099	0.000	0.000	0.000	0.000
122	A	134	ASN	0	-0.038	-0.023	19.479	-0.123	-0.123	0.000	0.000	0.000	0.000
123	A	135	GLN	0	0.008	0.002	15.577	0.080	0.080	0.000	0.000	0.000	0.000
124	A	136	GLN	0	-0.069	-0.036	18.497	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	137	ASN	0	-0.006	0.007	18.512	0.035	0.035	0.000	0.000	0.000	0.000
126	A	138	LYS	1	0.945	0.963	19.023	0.378	0.378	0.000	0.000	0.000	0.000
127	A	139	LEU	0	-0.016	-0.006	21.213	0.008	0.008	0.000	0.000	0.000	0.000
128	A	140	GLY	0	0.035	0.020	22.900	0.014	0.014	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.858	-0.908	22.958	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	142	THR	0	0.047	-0.005	21.215	0.008	0.008	0.000	0.000	0.000	0.000
131	A	143	ALA	0	0.017	-0.021	19.464	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	144	LEU	0	0.036	0.018	21.390	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	145	HIS	0	-0.007	0.018	24.905	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	146	ALA	0	0.015	0.015	22.856	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	147	ALA	0	0.013	0.005	24.745	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	148	ALA	0	-0.013	-0.011	26.171	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	149	TRP	0	-0.001	0.006	26.282	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	150	LYS	1	0.885	0.965	26.418	0.136	0.136	0.000	0.000	0.000	0.000
139	A	151	GLY	0	0.021	0.012	28.721	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	152	TYR	0	-0.023	-0.008	27.554	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	153	ALA	0	0.058	0.006	29.532	0.012	0.012	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.788	-0.904	30.061	0.042	0.042	0.000	0.000	0.000	0.000
143	A	155	ILE	0	0.017	0.009	24.270	0.021	0.021	0.000	0.000	0.000	0.000
144	A	156	VAL	0	-0.011	0.000	26.236	0.025	0.025	0.000	0.000	0.000	0.000
145	A	157	GLN	0	0.002	-0.002	28.186	0.017	0.017	0.000	0.000	0.000	0.000
146	A	158	LEU	0	-0.030	-0.010	24.655	0.024	0.024	0.000	0.000	0.000	0.000
147	A	159	LEU	0	0.012	-0.005	21.380	0.040	0.040	0.000	0.000	0.000	0.000
148	A	160	LEU	0	-0.018	-0.006	24.895	0.034	0.034	0.000	0.000	0.000	0.000
149	A	161	ALA	0	-0.025	-0.007	27.922	0.021	0.021	0.000	0.000	0.000	0.000
150	A	162	LYS	1	0.860	0.956	20.508	-0.498	-0.498	0.000	0.000	0.000	0.000
151	A	163	GLY	0	0.033	0.012	24.025	0.052	0.052	0.000	0.000	0.000	0.000
152	A	164	ALA	0	-0.071	-0.030	24.033	0.011	0.011	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.831	0.888	24.979	-0.307	-0.307	0.000	0.000	0.000	0.000
154	A	166	THR	0	0.016	-0.004	27.050	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	167	ASP	-1	-0.841	-0.892	29.119	0.200	0.200	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.009	0.005	24.254	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	ARG	1	0.882	0.917	28.304	-0.084	-0.084	0.000	0.000	0.000	0.000
158	A	170	ASN	0	0.007	0.011	26.931	0.017	0.017	0.000	0.000	0.000	0.000
159	A	171	ILE	0	0.028	-0.003	25.970	0.005	0.005	0.000	0.000	0.000	0.000
160	A	172	GLU	-1	-0.964	-0.978	29.168	-0.080	-0.080	0.000	0.000	0.000	0.000
161	A	173	LYS	1	0.876	0.933	31.456	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.937	0.994	31.429	0.059	0.059	0.000	0.000	0.000	0.000
163	A	175	LEU	0	-0.015	-0.003	30.352	0.007	0.007	0.000	0.000	0.000	0.000
164	A	176	ALA	0	0.051	0.018	28.075	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	177	PHE	0	0.001	-0.014	29.811	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	178	ASP	-1	-0.837	-0.921	33.394	0.024	0.024	0.000	0.000	0.000	0.000
167	A	179	MET	0	-0.067	-0.023	28.403	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	180	ALA	0	-0.034	-0.006	32.013	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	181	THR	0	-0.007	0.001	32.528	0.002	0.002	0.000	0.000	0.000	0.000
170	A	182	ASN	0	-0.039	-0.030	34.169	0.007	0.007	0.000	0.000	0.000	0.000
171	A	183	ALA	0	0.054	0.005	36.729	0.008	0.008	0.000	0.000	0.000	0.000
172	A	184	ALA	0	-0.003	0.015	36.172	0.009	0.009	0.000	0.000	0.000	0.000
173	A	185	CYS	0	-0.008	0.007	32.423	0.012	0.012	0.000	0.000	0.000	0.000
174	A	186	ALA	0	0.027	0.011	34.183	0.012	0.012	0.000	0.000	0.000	0.000
175	A	187	SER	0	-0.059	-0.036	36.553	0.012	0.012	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.026	-0.007	32.449	0.008	0.008	0.000	0.000	0.000	0.000
177	A	189	LEU	0	-0.016	0.001	30.139	0.014	0.014	0.000	0.000	0.000	0.000
178	A	190	LYS	1	0.887	0.975	34.250	-0.040	-0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:GLN)