FMO DATABASE

FMODB ID: 9M8Q2

Calculation Name: 2FQ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FQ4

Chain ID: A

ChEMBL ID:

UniProt ID: Q81BJ4

Base Structure: X-ray

Registration Date: 2023-09-27

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1892535.96503
FMO2-HF: Nuclear repulsion	1821632.005643
FMO2-HF: Total energy	-70903.959387
FMO2-MP2: Total energy	-71116.681123

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:9:ARG)

Summations of interaction energy for fragment #1(A:9:ARG)

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.
21.224	24.207	0.019	-1.182	-1.82	0.002

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.004 / q_NPA : 0.990

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	11	ILE	0	0.099	0.044	3.813	4.238	6.240	-0.013	-0.839	-1.151	0.000
4	A	12	GLU	-1	-0.902	-0.947	5.499	-24.939	-24.939	0.000	0.000	0.000	0.000
5	A	13	THR	0	-0.024	-0.019	6.685	2.890	2.890	0.000	0.000	0.000	0.000
6	A	14	GLN	0	-0.025	-0.004	4.515	-0.206	-0.095	-0.001	-0.013	-0.097	0.000
7	A	15	LYS	1	1.005	1.001	7.145	22.425	22.425	0.000	0.000	0.000	0.000
8	A	16	ALA	0	0.009	0.014	10.055	1.765	1.765	0.000	0.000	0.000	0.000
9	A	17	ILE	0	0.013	-0.003	8.886	1.340	1.340	0.000	0.000	0.000	0.000
10	A	18	LEU	0	-0.011	-0.007	9.355	1.093	1.093	0.000	0.000	0.000	0.000
11	A	19	SER	0	0.008	0.002	12.767	1.093	1.093	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.032	0.022	15.183	0.887	0.887	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.082	-0.045	15.401	0.871	0.871	0.000	0.000	0.000	0.000
14	A	22	TYR	0	0.033	0.015	17.214	0.650	0.650	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.865	-0.934	19.068	-13.000	-13.000	0.000	0.000	0.000	0.000
16	A	24	LEU	0	-0.012	-0.008	19.659	0.547	0.547	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.046	-0.009	21.349	0.504	0.504	0.000	0.000	0.000	0.000
18	A	26	LEU	0	-0.014	-0.010	23.090	0.455	0.455	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.848	-0.904	24.702	-10.797	-10.797	0.000	0.000	0.000	0.000
20	A	28	SER	0	-0.107	-0.060	25.422	0.366	0.366	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.087	0.050	26.665	0.293	0.293	0.000	0.000	0.000	0.000
22	A	30	PHE	0	0.058	0.019	21.549	-0.235	-0.235	0.000	0.000	0.000	0.000
23	A	31	LYS	1	0.958	0.982	24.830	8.481	8.481	0.000	0.000	0.000	0.000
24	A	32	ALA	0	0.035	0.017	26.939	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	33	VAL	0	0.051	0.043	20.179	-0.203	-0.203	0.000	0.000	0.000	0.000
26	A	34	THR	0	0.003	-0.006	22.094	0.053	0.053	0.000	0.000	0.000	0.000
27	A	35	VAL	0	0.051	0.008	16.393	-0.236	-0.236	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.832	-0.905	18.299	-12.634	-12.634	0.000	0.000	0.000	0.000
29	A	37	LYS	1	0.932	0.968	20.413	10.058	10.058	0.000	0.000	0.000	0.000
30	A	38	ILE	0	0.013	0.016	15.130	-0.175	-0.175	0.000	0.000	0.000	0.000
31	A	39	ALA	0	-0.037	-0.025	15.907	-0.605	-0.605	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.945	-0.972	16.969	-12.065	-12.065	0.000	0.000	0.000	0.000
33	A	41	ARG	1	0.765	0.887	18.743	12.042	12.042	0.000	0.000	0.000	0.000
34	A	42	ALA	0	-0.006	-0.015	13.770	-0.215	-0.215	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.903	0.971	15.044	14.075	14.075	0.000	0.000	0.000	0.000
36	A	44	VAL	0	-0.009	0.006	11.516	-1.207	-1.207	0.000	0.000	0.000	0.000
37	A	45	SER	0	0.027	0.009	13.255	0.825	0.825	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.955	0.936	13.693	11.911	11.911	0.000	0.000	0.000	0.000
39	A	47	ALA	0	-0.009	0.006	13.508	-0.192	-0.192	0.000	0.000	0.000	0.000
40	A	48	THR	0	-0.019	-0.018	8.301	-1.320	-1.320	0.000	0.000	0.000	0.000
41	A	49	ILE	0	0.031	0.030	9.548	-0.896	-0.896	0.000	0.000	0.000	0.000
42	A	50	TYR	0	-0.025	-0.027	10.936	0.030	0.030	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.872	0.959	5.548	27.736	27.736	0.000	0.000	0.000	0.000
44	A	52	TRP	0	-0.062	-0.029	3.656	-2.172	-1.302	0.033	-0.330	-0.572	0.002
45	A	53	TRP	0	-0.003	-0.011	8.255	-0.096	-0.096	0.000	0.000	0.000	0.000
46	A	54	PRO	0	0.053	0.022	12.122	0.294	0.294	0.000	0.000	0.000	0.000
47	A	55	ASN	0	-0.013	-0.017	15.396	0.668	0.668	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.859	0.907	16.664	10.344	10.344	0.000	0.000	0.000	0.000
49	A	57	ALA	0	0.040	0.033	18.221	-0.154	-0.154	0.000	0.000	0.000	0.000
50	A	58	ALA	0	-0.002	0.023	14.584	-0.179	-0.179	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.018	-0.008	12.650	-0.364	-0.364	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.027	0.014	14.447	-0.245	-0.245	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.021	0.006	17.485	0.222	0.222	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.769	-0.883	11.474	-17.320	-17.320	0.000	0.000	0.000	0.000
55	A	63	GLY	0	-0.023	-0.011	13.977	-0.533	-0.533	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.007	-0.013	15.247	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	65	LEU	0	-0.058	-0.039	15.514	0.188	0.188	0.000	0.000	0.000	0.000
58	A	66	SER	0	-0.092	-0.037	12.701	-0.172	-0.172	0.000	0.000	0.000	0.000
59	A	67	ALA	0	-0.001	0.012	14.759	-0.095	-0.095	0.000	0.000	0.000	0.000
60	A	68	ALA	0	0.026	0.025	17.851	0.470	0.470	0.000	0.000	0.000	0.000
61	A	69	ALA	0	-0.009	0.001	19.325	-0.478	-0.478	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.016	-0.001	20.210	0.453	0.453	0.000	0.000	0.000	0.000
63	A	71	ARG	1	0.903	0.953	17.858	14.544	14.544	0.000	0.000	0.000	0.000
64	A	72	LEU	0	0.038	0.028	21.236	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	73	PRO	0	0.003	-0.002	24.400	-0.296	-0.296	0.000	0.000	0.000	0.000
66	A	74	VAL	0	-0.027	-0.013	25.213	0.200	0.200	0.000	0.000	0.000	0.000
67	A	75	PRO	0	-0.031	0.012	27.895	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.945	-1.000	31.599	-9.030	-9.030	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.055	-0.075	33.602	0.164	0.164	0.000	0.000	0.000	0.000
70	A	78	GLY	0	-0.011	0.001	36.845	0.200	0.200	0.000	0.000	0.000	0.000
71	A	79	SER	0	0.000	0.006	38.323	0.201	0.201	0.000	0.000	0.000	0.000
72	A	80	ALA	0	0.036	0.008	37.489	-0.177	-0.177	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.008	0.018	37.681	-0.152	-0.152	0.000	0.000	0.000	0.000
74	A	82	ASN	0	0.052	0.008	38.828	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	83	ASP	-1	-0.804	-0.853	34.159	-8.632	-8.632	0.000	0.000	0.000	0.000
76	A	84	ILE	0	-0.008	-0.021	33.572	-0.251	-0.251	0.000	0.000	0.000	0.000
77	A	85	LEU	0	0.026	0.032	34.860	-0.139	-0.139	0.000	0.000	0.000	0.000
78	A	86	ILE	0	0.013	0.025	32.046	-0.097	-0.097	0.000	0.000	0.000	0.000
79	A	87	HIS	0	0.004	0.026	27.490	-0.085	-0.085	0.000	0.000	0.000	0.000
80	A	88	ALA	0	0.021	0.004	30.933	-0.200	-0.200	0.000	0.000	0.000	0.000
81	A	89	THR	0	0.012	-0.001	33.190	0.041	0.041	0.000	0.000	0.000	0.000
82	A	90	SER	0	-0.042	-0.021	29.374	-0.204	-0.204	0.000	0.000	0.000	0.000
83	A	91	LEU	0	-0.030	-0.015	27.488	-0.218	-0.218	0.000	0.000	0.000	0.000
84	A	92	ALA	0	0.029	0.007	29.667	-0.089	-0.089	0.000	0.000	0.000	0.000
85	A	93	ASN	0	-0.053	-0.044	31.428	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	94	PHE	0	0.007	0.008	23.261	-0.100	-0.100	0.000	0.000	0.000	0.000
87	A	95	LEU	0	-0.022	0.002	27.947	-0.091	-0.091	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.005	0.014	29.872	0.069	0.069	0.000	0.000	0.000	0.000
89	A	97	SER	0	-0.073	-0.039	27.795	0.010	0.010	0.000	0.000	0.000	0.000
90	A	98	ARG	1	0.974	0.965	28.508	8.858	8.858	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.885	-0.930	23.422	-10.715	-10.715	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.017	-0.004	25.548	-0.157	-0.157	0.000	0.000	0.000	0.000
93	A	101	THR	0	-0.047	-0.029	27.159	0.141	0.141	0.000	0.000	0.000	0.000
94	A	102	ILE	0	0.034	0.024	23.127	0.054	0.054	0.000	0.000	0.000	0.000
95	A	103	ILE	0	-0.041	-0.018	24.150	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	104	ASN	0	0.021	0.001	27.053	-0.104	-0.104	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.906	-0.948	28.201	-9.084	-9.084	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.045	-0.018	22.613	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	107	VAL	0	0.014	-0.003	26.663	0.028	0.028	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.020	0.012	29.087	0.207	0.207	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.927	-0.986	27.696	-8.858	-8.858	0.000	0.000	0.000	0.000
102	A	110	GLY	0	-0.039	-0.022	28.075	0.020	0.020	0.000	0.000	0.000	0.000
103	A	111	GLN	0	-0.108	-0.043	28.771	0.215	0.215	0.000	0.000	0.000	0.000
104	A	112	PHE	0	-0.056	-0.022	31.364	0.222	0.222	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.896	-0.947	26.056	-10.160	-10.160	0.000	0.000	0.000	0.000
106	A	114	SER	0	0.039	0.002	27.316	-0.249	-0.249	0.000	0.000	0.000	0.000
107	A	115	LYS	1	0.916	0.958	23.004	9.988	9.988	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.005	0.003	22.373	-0.447	-0.447	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.019	-0.004	23.225	-0.213	-0.213	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.942	-0.973	21.364	-11.183	-11.183	0.000	0.000	0.000	0.000
111	A	119	GLU	-1	-0.803	-0.916	17.407	-13.980	-13.980	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.023	0.022	20.195	-0.238	-0.238	0.000	0.000	0.000	0.000
113	A	121	ARG	1	0.928	0.970	22.368	9.470	9.470	0.000	0.000	0.000	0.000
114	A	122	VAL	0	0.023	0.018	18.381	0.005	0.005	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.800	0.885	12.651	15.058	15.058	0.000	0.000	0.000	0.000
116	A	124	TYR	0	-0.030	-0.009	18.664	-0.237	-0.237	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.010	-0.013	21.366	0.009	0.009	0.000	0.000	0.000	0.000
118	A	126	GLN	0	-0.006	0.008	19.622	0.142	0.142	0.000	0.000	0.000	0.000
119	A	127	PRO	0	-0.005	0.004	19.418	0.188	0.188	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.873	0.948	20.172	12.053	12.053	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.871	0.923	24.984	9.167	9.167	0.000	0.000	0.000	0.000
122	A	130	LEU	0	-0.006	0.004	22.316	0.254	0.254	0.000	0.000	0.000	0.000
123	A	131	GLN	0	-0.039	-0.030	23.908	0.268	0.268	0.000	0.000	0.000	0.000
124	A	132	ALA	0	0.021	0.016	26.703	0.224	0.224	0.000	0.000	0.000	0.000
125	A	133	LYS	1	0.939	0.972	28.563	9.539	9.539	0.000	0.000	0.000	0.000
126	A	134	GLN	0	-0.013	-0.007	24.834	0.079	0.079	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.043	-0.017	29.990	0.167	0.167	0.000	0.000	0.000	0.000
128	A	136	LEU	0	0.029	0.013	32.634	0.265	0.265	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.878	-0.956	31.036	-8.995	-8.995	0.000	0.000	0.000	0.000
130	A	138	LYS	1	0.861	0.942	30.529	9.536	9.536	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.048	0.019	35.667	0.182	0.182	0.000	0.000	0.000	0.000
132	A	140	ILE	0	-0.001	-0.004	36.957	0.202	0.202	0.000	0.000	0.000	0.000
133	A	141	LYS	1	0.908	0.958	35.827	8.500	8.500	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.848	0.934	36.642	7.851	7.851	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.023	0.000	41.496	0.153	0.153	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.818	-0.905	40.821	-7.152	-7.152	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.069	-0.027	38.760	0.035	0.035	0.000	0.000	0.000	0.000
138	A	146	LYS	1	0.951	0.968	43.173	6.720	6.720	0.000	0.000	0.000	0.000
139	A	147	GLU	-1	-0.926	-0.960	43.637	-6.151	-6.151	0.000	0.000	0.000	0.000
140	A	148	ASN	0	-0.027	-0.022	42.767	-0.122	-0.122	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.022	0.000	37.996	0.043	0.043	0.000	0.000	0.000	0.000
142	A	150	ASP	-1	-0.838	-0.903	37.532	-7.704	-7.704	0.000	0.000	0.000	0.000
143	A	151	ILE	0	0.013	0.005	33.020	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.845	-0.935	30.894	-9.179	-9.179	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.048	0.031	34.247	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	154	SER	0	-0.048	-0.061	36.954	0.147	0.147	0.000	0.000	0.000	0.000
147	A	155	ILE	0	-0.020	-0.007	30.751	0.010	0.010	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.860	-0.922	34.241	-8.164	-8.164	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.050	-0.024	35.839	0.092	0.092	0.000	0.000	0.000	0.000
150	A	158	ILE	0	-0.009	0.014	34.828	0.077	0.077	0.000	0.000	0.000	0.000
151	A	159	TYR	0	-0.003	-0.068	28.265	-0.125	-0.125	0.000	0.000	0.000	0.000
152	A	160	GLY	0	0.004	0.019	33.988	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	161	PRO	0	-0.005	-0.014	36.295	0.023	0.023	0.000	0.000	0.000	0.000
154	A	162	ILE	0	0.024	0.029	32.977	0.053	0.053	0.000	0.000	0.000	0.000
155	A	163	PHE	0	-0.003	-0.020	28.664	-0.056	-0.056	0.000	0.000	0.000	0.000
156	A	164	TYR	0	0.013	0.017	34.259	0.058	0.058	0.000	0.000	0.000	0.000
157	A	165	ARG	1	0.918	0.964	37.747	6.953	6.953	0.000	0.000	0.000	0.000
158	A	166	LEU	0	-0.056	-0.021	30.956	0.068	0.068	0.000	0.000	0.000	0.000
159	A	167	LEU	0	-0.050	-0.038	31.760	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	168	VAL	0	-0.048	-0.013	35.814	0.078	0.078	0.000	0.000	0.000	0.000
161	A	169	THR	0	-0.029	-0.024	39.505	0.059	0.059	0.000	0.000	0.000	0.000
162	A	170	GLY	0	0.036	0.036	39.706	0.121	0.121	0.000	0.000	0.000	0.000
163	A	171	GLU	-1	-0.977	-0.981	40.749	-6.309	-6.309	0.000	0.000	0.000	0.000
164	A	172	LYS	1	0.925	0.957	40.214	6.480	6.480	0.000	0.000	0.000	0.000
165	A	173	LEU	0	0.011	0.009	34.345	0.103	0.103	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.850	-0.938	37.313	-7.101	-7.101	0.000	0.000	0.000	0.000
167	A	175	ASP	-1	-0.793	-0.917	37.164	-7.859	-7.859	0.000	0.000	0.000	0.000
168	A	176	SER	0	-0.038	-0.011	39.336	0.030	0.030	0.000	0.000	0.000	0.000
169	A	177	TYR	0	0.006	0.009	39.693	0.037	0.037	0.000	0.000	0.000	0.000
170	A	178	VAL	0	0.008	-0.007	36.142	0.026	0.026	0.000	0.000	0.000	0.000
171	A	179	HIS	0	0.015	-0.006	39.402	-0.081	-0.081	0.000	0.000	0.000	0.000
172	A	180	ASP	-1	-0.881	-0.938	41.602	-6.383	-6.383	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.095	-0.038	38.139	0.080	0.080	0.000	0.000	0.000	0.000
174	A	182	VAL	0	-0.019	-0.012	37.835	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	183	ILE	0	0.025	0.012	40.699	0.032	0.032	0.000	0.000	0.000	0.000
176	A	184	ASN	0	0.024	0.012	44.204	0.137	0.137	0.000	0.000	0.000	0.000
177	A	185	ALA	0	-0.058	-0.009	41.105	0.084	0.084	0.000	0.000	0.000	0.000
178	A	186	PHE	0	-0.052	-0.028	39.003	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.962	-0.982	43.961	-6.063	-6.063	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.030	-0.012	46.845	0.110	0.110	0.000	0.000	0.000	0.000
181	A	189	ILE	0	0.028	-0.003	48.098	0.068	0.068	0.000	0.000	0.000	0.000
182	A	190	ARG	1	0.891	0.958	50.812	5.652	5.652	0.000	0.000	0.000	0.000
183	A	191	LEU	0	0.035	0.021	53.292	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	192	ARG	1	0.894	0.949	48.230	6.076	6.076	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)