FMO DATABASE

FMODB ID: N144Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1898599.198663
FMO2-HF: Nuclear repulsion	1825971.159972
FMO2-HF: Total energy	-72628.038691
FMO2-MP2: Total energy	-72842.506937

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.
-0.69	1.471	-0.035	-0.978	-1.148	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 : -0.010

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	0.056	0.024	3.784	-0.989	1.172	-0.035	-0.978	-1.148	0.001
4	A	8	ASP	-1	-0.878	-0.956	6.106	0.191	0.191	0.000	0.000	0.000	0.000
5	A	9	ILE	0	-0.063	-0.029	5.239	0.200	0.200	0.000	0.000	0.000	0.000
6	A	10	PHE	0	-0.021	-0.013	4.925	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	11	SER	0	0.005	0.017	9.253	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.067	-0.037	11.657	0.010	0.010	0.000	0.000	0.000	0.000
9	A	13	TYR	0	0.002	0.003	10.754	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	14	GLN	0	0.029	0.018	14.210	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	15	LYS	1	0.989	0.984	15.731	-0.088	-0.088	0.000	0.000	0.000	0.000
12	A	16	TYR	0	0.027	0.022	17.337	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	17	ILE	0	-0.003	-0.008	15.358	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.890	-0.950	18.856	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	19	ASN	0	-0.018	-0.004	21.031	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.849	-0.907	22.169	0.121	0.121	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.035	-0.026	21.352	0.000	0.000	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.946	-0.957	24.426	0.036	0.036	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.037	0.017	27.052	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.850	0.913	23.854	-0.095	-0.095	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.924	-0.935	28.691	0.014	0.014	0.000	0.000	0.000	0.000
22	A	26	ASN	0	0.012	-0.007	30.330	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	27	ILE	0	-0.037	-0.010	31.539	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.939	0.967	27.809	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	29	ILE	0	-0.034	-0.013	34.156	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	30	VAL	0	0.024	0.007	36.728	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	31	VAL	0	0.014	0.003	36.669	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.933	0.970	37.797	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.883	-0.926	39.833	0.017	0.017	0.000	0.000	0.000	0.000
30	A	34	ILE	0	0.009	0.005	41.525	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.890	-0.940	41.338	0.016	0.016	0.000	0.000	0.000	0.000
32	A	36	HIS	0	0.016	0.006	43.606	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	37	LEU	0	0.010	-0.007	45.946	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	38	SER	0	0.015	0.007	46.507	0.000	0.000	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.911	0.972	46.299	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.922	-0.969	48.958	0.010	0.010	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.027	0.012	51.817	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	42	GLN	0	-0.014	-0.018	49.011	0.000	0.000	0.000	0.000	0.000	0.000
39	A	43	ILE	0	-0.022	-0.009	51.564	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.922	0.967	54.460	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.026	0.003	55.427	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.001	0.009	54.726	0.000	0.000	0.000	0.000	0.000	0.000
43	A	47	ILE	0	0.008	0.000	58.345	0.000	0.000	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.007	0.020	60.611	0.000	0.000	0.000	0.000	0.000	0.000
45	A	49	HIS	0	-0.067	-0.046	58.314	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.054	-0.031	63.016	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.830	-0.922	65.600	0.008	0.008	0.000	0.000	0.000	0.000
48	A	52	LEU	0	0.058	0.008	66.870	0.001	0.001	0.000	0.000	0.000	0.000
49	A	53	SER	0	-0.077	-0.022	68.672	0.001	0.001	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.026	-0.023	65.169	0.000	0.000	0.000	0.000	0.000	0.000
51	A	55	ILE	0	0.036	0.033	64.132	0.000	0.000	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.030	0.008	64.102	0.001	0.001	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.001	0.007	64.935	0.000	0.000	0.000	0.000	0.000	0.000
54	A	58	ALA	0	-0.014	-0.008	60.499	0.000	0.000	0.000	0.000	0.000	0.000
55	A	59	CYS	0	-0.004	0.000	59.882	0.001	0.001	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.024	0.024	60.347	0.001	0.001	0.000	0.000	0.000	0.000
57	A	61	LEU	0	-0.051	-0.029	57.872	0.000	0.000	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.002	-0.018	55.889	0.000	0.000	0.000	0.000	0.000	0.000
59	A	63	ARG	1	0.834	0.898	55.433	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.984	1.005	56.419	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	65	GLN	0	-0.006	-0.005	52.352	0.001	0.001	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.009	0.002	51.326	0.001	0.001	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.917	-0.958	51.058	0.022	0.022	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.029	-0.012	51.138	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	CYS	0	-0.143	-0.080	46.655	0.000	0.000	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.096	0.058	46.888	0.002	0.002	0.000	0.000	0.000	0.000
67	A	71	GLN	0	-0.014	-0.015	47.333	0.001	0.001	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.787	0.894	43.568	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	73	TYR	0	0.009	-0.050	42.218	0.001	0.001	0.000	0.000	0.000	0.000
70	A	74	GLN	0	0.012	0.020	42.515	0.005	0.005	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.943	0.981	40.141	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.047	-0.035	36.963	0.002	0.002	0.000	0.000	0.000	0.000
73	A	77	ALA	0	-0.010	0.000	37.514	0.004	0.004	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.933	-0.965	38.134	0.047	0.047	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.070	-0.033	34.196	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	VAL	0	-0.005	0.005	32.900	0.005	0.005	0.000	0.000	0.000	0.000
77	A	81	PRO	0	-0.004	0.017	29.197	0.000	0.000	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.018	-0.029	30.935	0.005	0.005	0.000	0.000	0.000	0.000
79	A	83	GLY	0	0.037	0.029	32.085	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	84	GLN	0	-0.017	-0.033	27.115	0.013	0.013	0.000	0.000	0.000	0.000
81	A	85	TYR	0	0.070	0.032	31.040	0.000	0.000	0.000	0.000	0.000	0.000
82	A	86	TYR	0	-0.002	-0.023	32.264	0.001	0.001	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.838	0.963	22.407	-0.149	-0.149	0.000	0.000	0.000	0.000
84	A	88	TYR	0	-0.057	-0.067	26.037	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	89	SER	0	0.056	0.018	31.012	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	90	ASP	-1	-0.870	-0.924	30.799	0.071	0.071	0.000	0.000	0.000	0.000
87	A	91	HIS	0	-0.122	-0.072	29.797	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	92	TRP	0	-0.010	-0.001	34.332	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	93	THR	0	0.059	0.048	37.012	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.021	0.004	36.292	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	95	ILE	0	-0.018	-0.009	40.375	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	96	THR	0	0.076	0.062	41.477	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	97	GLN	0	-0.002	0.012	41.317	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.865	0.936	44.894	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.012	0.014	46.258	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	100	ILE	0	0.002	0.027	45.734	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	101	PHE	0	-0.067	-0.018	49.310	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	102	ILE	0	0.006	-0.003	49.819	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	ILE	0	0.014	0.000	51.004	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.005	-0.015	53.639	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.004	-0.002	55.398	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.004	-0.006	56.642	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	107	ILE	0	0.013	-0.002	58.033	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	108	TYR	0	-0.024	0.000	59.561	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.078	-0.055	60.742	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.845	-0.894	62.663	0.019	0.019	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.034	-0.022	63.997	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	112	GLY	0	-0.007	0.018	64.322	0.000	0.000	0.000	0.000	0.000	0.000
109	A	113	PHE	0	-0.037	-0.017	60.647	0.000	0.000	0.000	0.000	0.000	0.000
110	A	114	LEU	0	0.005	-0.005	55.234	0.000	0.000	0.000	0.000	0.000	0.000
111	A	115	VAL	0	0.014	0.036	54.735	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	THR	0	0.071	0.060	55.116	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.933	0.959	46.462	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.893	-0.956	51.080	0.041	0.041	0.000	0.000	0.000	0.000
115	A	119	THR	0	0.041	0.020	52.661	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.023	0.000	49.473	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.001	-0.011	48.571	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.959	-0.983	49.644	0.032	0.032	0.000	0.000	0.000	0.000
119	A	123	MET	0	-0.082	-0.048	52.431	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.037	-0.017	46.839	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	125	GLY	0	-0.032	0.001	48.268	0.000	0.000	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.045	-0.022	43.486	0.002	0.002	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.934	0.964	44.491	-0.051	-0.051	0.000	0.000	0.000	0.000
124	A	128	ILE	0	0.053	0.022	45.855	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	SER	0	-0.048	-0.034	44.317	0.002	0.002	0.000	0.000	0.000	0.000
126	A	130	GLN	0	0.070	0.028	36.534	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	SER	0	-0.023	-0.016	40.390	0.002	0.002	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.907	-0.962	41.397	0.056	0.056	0.000	0.000	0.000	0.000
129	A	133	GLY	0	-0.016	-0.002	41.270	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	134	PHE	0	0.031	0.025	37.576	0.002	0.002	0.000	0.000	0.000	0.000
131	A	135	HIS	0	-0.041	-0.009	38.246	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.007	0.006	41.948	0.000	0.000	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.791	-0.899	39.661	0.067	0.067	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.029	-0.015	42.740	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.843	-0.933	41.354	0.060	0.060	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.843	-0.921	41.112	0.051	0.051	0.000	0.000	0.000	0.000
137	A	141	TYR	0	-0.058	-0.093	43.738	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	142	LEU	0	0.002	-0.006	46.283	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	143	LEU	0	0.011	-0.001	42.437	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	144	GLY	0	-0.025	-0.004	46.534	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	145	ILE	0	0.002	-0.011	48.435	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.030	-0.010	47.707	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.034	-0.022	46.950	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.006	0.013	50.791	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.042	0.022	54.138	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	150	SER	0	-0.043	-0.016	52.618	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.851	-0.938	54.455	0.016	0.016	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.013	-0.004	56.008	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	153	SER	0	0.034	0.016	57.664	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.869	0.963	52.786	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	155	PHE	0	0.003	-0.007	59.854	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.016	0.005	62.151	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	157	THR	0	-0.001	-0.003	62.930	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	158	ASN	0	-0.022	-0.045	61.578	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.004	0.007	65.514	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	160	VAL	0	-0.021	-0.002	68.045	0.000	0.000	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.034	-0.004	67.150	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	MET	0	-0.100	-0.028	66.543	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.013	-0.010	71.001	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	ASP	-1	-0.866	-0.942	70.950	0.012	0.012	0.000	0.000	0.000	0.000
161	A	165	TYR	0	0.005	-0.010	71.431	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.915	-0.962	72.226	0.014	0.014	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.967	0.994	66.944	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	168	SER	0	-0.078	-0.028	67.570	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	LEU	0	0.003	-0.007	67.574	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	ASN	0	0.003	0.005	68.391	0.001	0.001	0.000	0.000	0.000	0.000
167	A	171	ILE	0	-0.037	-0.005	62.889	0.001	0.001	0.000	0.000	0.000	0.000
168	A	172	SER	0	0.013	0.002	63.938	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	HIS	0	-0.004	0.001	64.206	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	PHE	0	0.034	0.030	58.939	0.001	0.001	0.000	0.000	0.000	0.000
171	A	175	ILE	0	-0.018	-0.015	58.674	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	GLY	0	-0.002	0.002	59.776	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	ASP	-1	-0.888	-0.942	61.037	0.025	0.025	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.031	-0.008	55.923	0.002	0.002	0.000	0.000	0.000	0.000
175	A	179	ASN	0	-0.035	-0.019	56.422	0.002	0.002	0.000	0.000	0.000	0.000
176	A	180	THR	0	-0.058	-0.041	56.809	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	GLY	0	0.007	0.005	56.729	0.001	0.001	0.000	0.000	0.000	0.000
178	A	182	PHE	0	-0.001	-0.007	49.884	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	ARG	1	0.968	0.975	52.664	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.071	-0.027	54.231	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.057	-0.014	49.544	0.002	0.002	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.043	-0.005	47.301	0.003	0.003	0.000	0.000	0.000	0.000

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