FMO DATABASE

FMODB ID: 3Q66L

Calculation Name: 2QVA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QVA

Chain ID: A

ChEMBL ID:

UniProt ID: Q7JVK6

Base Structure: X-ray

Registration Date: 2023-06-20

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1907041.290387
FMO2-HF: Nuclear repulsion	1834410.835193
FMO2-HF: Total energy	-72630.455194
FMO2-MP2: Total energy	-72844.886573

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:5:VAL)

Summations of interaction energy for fragment #1(A:5:VAL)

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.
-0.108	1.287	-0.008	-0.483	-0.903	0.001

Interaction energy analysis for fragmet #1(A:5:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.013

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	7	LEU	0	0.092	0.035	3.862	0.086	1.352	-0.007	-0.475	-0.784	0.001
4	A	8	ASP	-1	-0.827	-0.894	6.441	0.273	0.273	0.000	0.000	0.000	0.000
5	A	9	ILE	0	-0.064	-0.035	4.914	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	10	PHE	0	0.004	0.004	4.417	-0.175	-0.046	-0.001	-0.008	-0.119	0.000
7	A	11	SER	0	-0.034	-0.029	9.391	-0.107	-0.107	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.046	-0.023	11.301	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	13	TYR	0	0.022	0.004	10.974	-0.096	-0.096	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.055	-0.018	13.870	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	15	LYS	1	1.016	0.997	15.689	-0.123	-0.123	0.000	0.000	0.000	0.000
12	A	16	TYR	0	-0.003	0.022	17.038	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	17	ILE	0	0.033	0.007	14.834	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.852	-0.915	18.956	0.041	0.041	0.000	0.000	0.000	0.000
15	A	19	ASN	0	-0.027	-0.030	21.525	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.786	-0.847	21.814	0.130	0.130	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.035	-0.021	22.266	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.928	-0.956	24.780	0.051	0.051	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.021	0.018	27.025	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.854	0.922	24.266	-0.105	-0.105	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.820	-0.875	28.887	0.032	0.032	0.000	0.000	0.000	0.000
22	A	26	ASN	0	-0.046	-0.039	30.718	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	27	ILE	0	0.006	0.010	31.882	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.826	0.879	28.289	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	29	ILE	0	-0.033	-0.029	34.267	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	30	VAL	0	0.032	0.016	36.863	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	31	VAL	0	0.024	0.012	36.091	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.921	0.971	37.918	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.859	-0.913	40.077	0.025	0.025	0.000	0.000	0.000	0.000
30	A	34	ILE	0	0.027	0.020	41.050	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.850	-0.884	41.548	0.024	0.024	0.000	0.000	0.000	0.000
32	A	36	HIS	0	0.062	0.021	43.648	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	37	LEU	0	-0.021	-0.013	46.229	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	38	SER	0	0.052	-0.001	46.246	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.826	0.921	46.767	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.832	-0.897	49.137	0.015	0.015	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.032	0.013	51.751	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	42	GLN	0	0.050	0.029	49.381	0.000	0.000	0.000	0.000	0.000	0.000
39	A	43	ILE	0	-0.039	-0.026	52.699	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.816	0.904	54.560	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.040	0.014	55.027	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.051	-0.020	54.585	0.000	0.000	0.000	0.000	0.000	0.000
43	A	47	ILE	0	0.025	0.017	57.997	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.021	0.018	59.721	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	49	HIS	0	-0.079	-0.042	57.997	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.083	-0.051	63.138	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.757	-0.860	65.711	0.011	0.011	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.003	-0.010	66.763	0.001	0.001	0.000	0.000	0.000	0.000
49	A	53	SER	0	-0.088	-0.059	68.498	0.000	0.000	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.031	-0.028	65.046	0.001	0.001	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.001	0.014	64.088	0.001	0.001	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.049	0.014	63.805	0.001	0.001	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.001	0.008	64.531	0.001	0.001	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.002	-0.003	60.402	0.000	0.000	0.000	0.000	0.000	0.000
55	A	59	CYS	0	-0.013	0.008	59.591	0.001	0.001	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.038	0.026	59.695	0.001	0.001	0.000	0.000	0.000	0.000
57	A	61	LEU	0	-0.036	-0.019	57.827	0.001	0.001	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.016	-0.003	55.667	0.001	0.001	0.000	0.000	0.000	0.000
59	A	63	ARG	1	0.826	0.882	55.039	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.929	0.967	54.893	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	65	GLN	0	-0.053	-0.033	52.311	0.001	0.001	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.005	-0.002	51.277	0.001	0.001	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.860	-0.933	50.951	0.025	0.025	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.053	-0.019	50.536	0.001	0.001	0.000	0.000	0.000	0.000
65	A	69	CYS	0	-0.065	-0.034	46.657	0.001	0.001	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.070	0.043	46.447	0.002	0.002	0.000	0.000	0.000	0.000
67	A	71	GLN	0	-0.051	-0.029	47.052	0.002	0.002	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.783	0.882	43.659	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	73	TYR	0	0.062	0.023	41.178	0.001	0.001	0.000	0.000	0.000	0.000
70	A	74	GLN	0	-0.066	-0.029	42.203	0.004	0.004	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.814	0.892	39.742	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.026	-0.013	36.629	0.002	0.002	0.000	0.000	0.000	0.000
73	A	77	ALA	0	0.009	0.002	37.451	0.005	0.005	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.865	-0.916	37.755	0.051	0.051	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.026	-0.007	34.219	0.003	0.003	0.000	0.000	0.000	0.000
76	A	80	VAL	0	-0.010	0.007	32.917	0.006	0.006	0.000	0.000	0.000	0.000
77	A	81	PRO	0	-0.014	0.004	28.958	0.000	0.000	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.031	0.003	31.124	0.009	0.009	0.000	0.000	0.000	0.000
79	A	83	GLY	0	0.004	0.015	32.802	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	84	GLN	0	-0.065	-0.056	26.889	0.017	0.017	0.000	0.000	0.000	0.000
81	A	85	TYR	0	0.036	0.010	31.169	0.000	0.000	0.000	0.000	0.000	0.000
82	A	86	TYR	0	-0.034	-0.065	31.889	0.000	0.000	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.772	0.893	22.084	-0.161	-0.161	0.000	0.000	0.000	0.000
84	A	88	TYR	0	-0.047	-0.062	26.161	0.001	0.001	0.000	0.000	0.000	0.000
85	A	89	SER	0	0.081	0.045	31.235	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	90	ASP	-1	-0.903	-0.932	31.649	0.074	0.074	0.000	0.000	0.000	0.000
87	A	91	HIS	0	-0.072	-0.036	29.608	0.000	0.000	0.000	0.000	0.000	0.000
88	A	92	TRP	0	0.028	-0.003	34.246	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	93	THR	0	0.014	0.010	37.334	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.004	-0.003	35.640	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	95	ILE	0	-0.042	-0.023	40.027	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	96	THR	0	0.024	0.005	41.977	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	97	GLN	0	0.016	0.007	41.513	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.794	0.888	44.470	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.021	0.003	45.575	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.009	0.019	45.688	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	101	PHE	0	-0.051	-0.016	49.326	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	102	ILE	0	-0.026	-0.012	49.761	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	103	ILE	0	0.014	0.002	50.748	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.009	-0.002	53.606	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.017	-0.009	55.235	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	106	VAL	0	-0.010	-0.010	56.848	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	107	ILE	0	0.024	0.008	57.982	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	108	TYR	0	-0.028	-0.002	59.490	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.042	-0.036	60.220	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.837	-0.891	61.796	0.021	0.021	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.045	-0.025	63.949	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.002	0.018	64.376	0.000	0.000	0.000	0.000	0.000	0.000
109	A	113	PHE	0	-0.055	-0.033	60.324	0.000	0.000	0.000	0.000	0.000	0.000
110	A	114	LEU	0	0.008	-0.001	55.175	0.000	0.000	0.000	0.000	0.000	0.000
111	A	115	VAL	0	0.016	0.022	54.015	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	THR	0	0.063	0.048	54.786	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.807	0.888	45.929	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.800	-0.914	50.649	0.042	0.042	0.000	0.000	0.000	0.000
115	A	119	THR	0	0.015	0.007	52.269	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.020	-0.012	49.340	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.010	-0.008	48.372	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.956	-0.969	49.427	0.033	0.033	0.000	0.000	0.000	0.000
119	A	123	MET	0	-0.046	-0.031	52.252	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.022	-0.007	46.768	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	125	GLY	0	-0.012	0.006	47.745	0.001	0.001	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.042	-0.016	43.598	0.002	0.002	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.803	0.878	44.110	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	128	ILE	0	0.043	0.018	45.836	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	SER	0	-0.069	-0.057	44.322	0.001	0.001	0.000	0.000	0.000	0.000
126	A	130	GLN	0	0.064	0.018	36.620	0.003	0.003	0.000	0.000	0.000	0.000
127	A	131	SER	0	-0.019	-0.008	40.137	0.004	0.004	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.760	-0.860	42.000	0.054	0.054	0.000	0.000	0.000	0.000
129	A	133	GLY	0	-0.004	0.008	41.234	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	134	PHE	0	0.040	0.032	37.486	0.002	0.002	0.000	0.000	0.000	0.000
131	A	135	HIS	0	-0.046	-0.017	38.424	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.034	0.035	41.935	0.001	0.001	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.742	-0.842	39.377	0.066	0.066	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.005	-0.013	42.926	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.871	-0.935	40.908	0.055	0.055	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.800	-0.894	40.842	0.051	0.051	0.000	0.000	0.000	0.000
137	A	141	TYR	0	-0.038	-0.053	43.598	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	142	LEU	0	0.014	0.005	46.675	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	143	LEU	0	0.014	0.000	42.260	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.024	0.015	46.577	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	145	ILE	0	-0.012	-0.014	48.415	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.008	0.006	47.487	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.043	-0.023	46.920	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	148	LEU	0	0.018	0.028	50.551	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.055	0.033	53.884	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	150	SER	0	-0.064	-0.033	52.449	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.780	-0.882	54.397	0.018	0.018	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.015	0.000	56.042	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	153	SER	0	0.016	0.001	57.765	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.821	0.912	52.388	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	155	PHE	0	0.041	0.013	59.737	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.026	0.025	62.005	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	157	THR	0	-0.016	-0.002	62.386	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	158	ASN	0	-0.023	-0.037	61.380	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.022	-0.020	65.281	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	160	VAL	0	-0.033	-0.007	67.846	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.041	-0.017	66.449	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	MET	0	-0.059	-0.002	66.203	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.010	0.009	70.975	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	ASP	-1	-0.804	-0.889	70.522	0.014	0.014	0.000	0.000	0.000	0.000
161	A	165	TYR	0	0.025	-0.016	70.950	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.919	-0.953	71.923	0.014	0.014	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.895	0.944	66.749	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	168	SER	0	-0.031	-0.026	67.286	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	LEU	0	-0.010	0.005	67.259	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.028	-0.028	68.302	0.001	0.001	0.000	0.000	0.000	0.000
167	A	171	ILE	0	-0.024	-0.003	62.444	0.001	0.001	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.032	-0.035	63.476	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	HIS	0	-0.019	-0.006	64.258	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	PHE	0	0.046	0.031	58.973	0.001	0.001	0.000	0.000	0.000	0.000
171	A	175	ILE	0	-0.013	-0.006	58.879	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	GLY	0	0.004	0.008	59.724	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	ASP	-1	-0.888	-0.934	61.069	0.024	0.024	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.030	-0.015	55.964	0.001	0.001	0.000	0.000	0.000	0.000
175	A	179	ASN	0	-0.001	-0.010	56.142	0.002	0.002	0.000	0.000	0.000	0.000
176	A	180	THR	0	-0.056	-0.044	56.760	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	GLY	0	0.022	0.012	56.274	0.001	0.001	0.000	0.000	0.000	0.000
178	A	182	PHE	0	0.016	-0.004	50.128	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	ARG	1	0.875	0.944	52.542	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.037	-0.010	54.510	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.058	-0.006	48.447	0.001	0.001	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.063	-0.029	47.955	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:VAL)