FMO DATABASE

FMODB ID: 664QZ

Calculation Name: 4GHU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GHU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VCF0

Base Structure: X-ray

Registration Date: 2023-03-14

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1976894.671983
FMO2-HF: Nuclear repulsion	1900022.939967
FMO2-HF: Total energy	-76871.732016
FMO2-MP2: Total energy	-77091.573731

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:376:ASN)

Summations of interaction energy for fragment #1(A:376:ASN)

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.
-15.61	-9.861	4.55	-3.68	-6.62	0.032

Interaction energy analysis for fragmet #1(A:376:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / 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	378	GLY	0	0.111	0.069	3.144	-1.570	0.803	0.277	-1.202	-1.449	0.004
4	A	379	LEU	0	-0.018	-0.007	2.251	-11.854	-8.893	4.266	-2.342	-4.885	0.027
5	A	380	LEU	0	-0.010	-0.003	4.128	-2.812	-2.397	0.007	-0.136	-0.286	0.001
6	A	381	GLU	-1	-0.845	-0.924	6.262	2.799	2.799	0.000	0.000	0.000	0.000
7	A	382	SER	0	-0.018	-0.020	6.487	-0.888	-0.888	0.000	0.000	0.000	0.000
8	A	383	GLN	0	-0.041	-0.018	8.462	-0.561	-0.561	0.000	0.000	0.000	0.000
9	A	384	LEU	0	0.036	0.020	10.137	-0.167	-0.167	0.000	0.000	0.000	0.000
10	A	385	SER	0	0.003	0.018	11.536	-0.121	-0.121	0.000	0.000	0.000	0.000
11	A	386	ARG	1	0.922	0.946	12.630	-0.380	-0.380	0.000	0.000	0.000	0.000
12	A	387	HIS	0	-0.032	-0.024	12.738	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	388	ASP	-1	-0.885	-0.934	16.042	0.319	0.319	0.000	0.000	0.000	0.000
14	A	389	GLN	0	0.025	0.020	16.784	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	390	MET	0	-0.054	-0.027	18.780	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	391	LEU	0	-0.011	-0.013	19.619	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	392	SER	0	0.032	0.011	21.544	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	393	VAL	0	-0.044	-0.023	23.328	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	394	HIS	0	-0.030	-0.034	23.422	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	395	ASP	-1	-0.909	-0.941	26.285	0.098	0.098	0.000	0.000	0.000	0.000
21	A	396	ILE	0	0.016	0.010	27.169	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	397	ARG	1	0.904	0.952	27.664	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	398	LEU	0	-0.003	0.004	29.518	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	399	ALA	0	0.055	0.038	32.470	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	400	ASP	-1	-0.910	-0.964	33.302	0.073	0.073	0.000	0.000	0.000	0.000
26	A	401	MET	0	-0.108	-0.060	32.834	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	402	ASP	-1	-0.846	-0.916	36.680	0.042	0.042	0.000	0.000	0.000	0.000
28	A	403	LEU	0	-0.057	-0.023	38.347	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	404	ARG	1	0.913	0.956	38.408	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	405	PHE	0	-0.016	-0.002	38.118	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	406	GLN	0	0.027	0.012	41.322	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	407	VAL	0	-0.050	-0.017	44.229	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	408	LEU	0	-0.042	-0.017	45.255	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	409	GLU	-1	-0.932	-0.979	45.199	0.023	0.023	0.000	0.000	0.000	0.000
35	A	410	THR	0	-0.088	-0.054	48.636	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	411	ALA	0	0.003	0.026	50.046	0.000	0.000	0.000	0.000	0.000	0.000
37	A	412	SER	0	-0.059	-0.043	51.885	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	413	TYR	0	0.025	-0.002	50.631	0.001	0.001	0.000	0.000	0.000	0.000
39	A	414	ASN	0	0.059	0.025	57.232	0.000	0.000	0.000	0.000	0.000	0.000
40	A	415	GLY	0	0.055	0.034	59.874	0.000	0.000	0.000	0.000	0.000	0.000
41	A	416	VAL	0	-0.065	-0.029	60.820	0.001	0.001	0.000	0.000	0.000	0.000
42	A	417	LEU	0	0.012	0.030	54.738	0.000	0.000	0.000	0.000	0.000	0.000
43	A	418	ILE	0	-0.003	-0.024	57.137	0.000	0.000	0.000	0.000	0.000	0.000
44	A	419	TRP	0	0.052	0.028	51.823	0.000	0.000	0.000	0.000	0.000	0.000
45	A	420	LYS	1	0.928	0.980	53.969	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	421	ILE	0	-0.003	0.005	52.302	0.002	0.002	0.000	0.000	0.000	0.000
47	A	422	ARG	1	0.990	0.987	49.768	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	423	ASP	-1	-0.734	-0.845	49.190	0.049	0.049	0.000	0.000	0.000	0.000
49	A	424	TYR	0	-0.007	-0.037	52.308	0.002	0.002	0.000	0.000	0.000	0.000
50	A	425	LYS	1	0.909	0.940	54.892	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	426	ARG	1	0.808	0.885	46.170	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	427	ARG	1	0.868	0.915	47.515	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	428	LYS	1	0.833	0.916	51.738	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	429	GLN	0	0.037	0.008	52.559	0.002	0.002	0.000	0.000	0.000	0.000
55	A	430	GLU	-1	-0.849	-0.902	47.361	0.061	0.061	0.000	0.000	0.000	0.000
56	A	431	ALA	0	-0.009	0.004	50.892	0.001	0.001	0.000	0.000	0.000	0.000
57	A	432	VAL	0	-0.053	-0.040	53.333	0.000	0.000	0.000	0.000	0.000	0.000
58	A	433	MET	0	-0.061	-0.032	51.253	0.000	0.000	0.000	0.000	0.000	0.000
59	A	434	GLY	0	0.006	-0.001	50.845	0.003	0.003	0.000	0.000	0.000	0.000
60	A	435	LYS	1	0.907	0.974	46.162	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	436	THR	0	0.000	-0.023	46.929	0.003	0.003	0.000	0.000	0.000	0.000
62	A	437	LEU	0	-0.035	-0.005	48.949	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	438	SER	0	-0.036	-0.012	50.860	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	439	LEU	0	-0.012	0.001	49.173	0.003	0.003	0.000	0.000	0.000	0.000
65	A	440	TYR	0	0.064	-0.006	49.064	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	441	SER	0	-0.053	-0.029	50.312	0.001	0.001	0.000	0.000	0.000	0.000
67	A	442	GLN	0	0.028	0.009	49.129	0.004	0.004	0.000	0.000	0.000	0.000
68	A	443	PRO	0	0.002	-0.004	48.017	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	444	PHE	0	-0.045	-0.016	51.170	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	445	TYR	0	0.031	0.009	49.507	0.001	0.001	0.000	0.000	0.000	0.000
71	A	446	THR	0	-0.034	-0.024	56.403	0.000	0.000	0.000	0.000	0.000	0.000
72	A	447	GLY	0	0.064	0.030	58.059	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	448	TYR	0	-0.036	-0.026	54.558	0.001	0.001	0.000	0.000	0.000	0.000
74	A	449	PHE	0	-0.014	-0.002	52.871	0.000	0.000	0.000	0.000	0.000	0.000
75	A	450	GLY	0	0.014	0.022	55.777	0.000	0.000	0.000	0.000	0.000	0.000
76	A	451	TYR	0	-0.025	-0.054	55.865	0.001	0.001	0.000	0.000	0.000	0.000
77	A	452	LYS	1	0.846	0.918	47.208	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	453	MET	0	-0.056	-0.012	54.165	0.000	0.000	0.000	0.000	0.000	0.000
79	A	454	CYS	0	0.020	0.010	51.193	0.000	0.000	0.000	0.000	0.000	0.000
80	A	455	ALA	0	0.002	0.008	54.245	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	456	ARG	1	0.911	0.956	52.094	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	457	VAL	0	-0.006	-0.003	54.481	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	458	TYR	0	-0.002	-0.011	54.632	0.003	0.003	0.000	0.000	0.000	0.000
84	A	459	LEU	0	-0.002	-0.008	53.935	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	460	ASN	0	0.043	0.021	56.857	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	461	GLY	0	0.047	0.029	58.461	0.000	0.000	0.000	0.000	0.000	0.000
87	A	462	ASP	-1	-0.808	-0.923	57.722	0.042	0.042	0.000	0.000	0.000	0.000
88	A	463	GLY	0	0.001	0.002	59.982	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	464	MET	0	-0.004	-0.017	62.555	0.001	0.001	0.000	0.000	0.000	0.000
90	A	465	GLY	0	0.047	0.033	64.147	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	466	LYS	1	0.813	0.921	56.674	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	467	GLY	0	-0.016	-0.007	60.891	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	468	THR	0	-0.002	0.011	62.240	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	469	HIS	0	-0.052	-0.025	63.937	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	470	LEU	0	-0.008	0.020	59.244	0.002	0.002	0.000	0.000	0.000	0.000
96	A	471	SER	0	-0.044	-0.041	59.975	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	472	LEU	0	-0.027	-0.007	58.914	0.002	0.002	0.000	0.000	0.000	0.000
98	A	473	PHE	0	-0.022	-0.011	57.944	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	474	PHE	0	0.032	0.008	58.269	0.001	0.001	0.000	0.000	0.000	0.000
100	A	475	VAL	0	-0.002	-0.014	53.545	0.001	0.001	0.000	0.000	0.000	0.000
101	A	476	ILE	0	0.008	0.024	55.734	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	477	MET	0	0.003	-0.015	48.632	0.002	0.002	0.000	0.000	0.000	0.000
103	A	478	ARG	1	0.825	0.900	45.011	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	479	GLY	0	0.041	0.018	49.783	0.001	0.001	0.000	0.000	0.000	0.000
105	A	480	GLU	-1	-0.839	-0.913	47.226	0.025	0.025	0.000	0.000	0.000	0.000
106	A	481	TYR	0	0.036	0.021	50.439	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	482	ASP	-1	-0.785	-0.893	53.821	0.021	0.021	0.000	0.000	0.000	0.000
108	A	483	ALA	0	-0.042	-0.020	54.975	0.000	0.000	0.000	0.000	0.000	0.000
109	A	484	LEU	0	-0.012	0.002	56.405	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	485	LEU	0	-0.034	0.003	57.346	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	486	PRO	0	0.010	0.005	60.876	0.000	0.000	0.000	0.000	0.000	0.000
112	A	487	TRP	0	-0.020	-0.003	57.252	0.002	0.002	0.000	0.000	0.000	0.000
113	A	488	PRO	0	0.024	0.012	62.953	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	489	PHE	0	-0.021	-0.013	60.911	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	490	LYS	1	0.886	0.914	63.218	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	491	GLN	0	-0.025	-0.004	64.000	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	492	LYS	1	0.970	0.982	66.235	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	493	VAL	0	0.027	0.022	62.950	0.000	0.000	0.000	0.000	0.000	0.000
119	A	494	THR	0	-0.043	-0.030	65.307	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	495	LEU	0	-0.009	0.007	61.734	0.000	0.000	0.000	0.000	0.000	0.000
121	A	496	MET	0	0.015	-0.017	63.423	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	497	LEU	0	0.001	0.011	61.644	0.001	0.001	0.000	0.000	0.000	0.000
123	A	498	MET	0	-0.013	-0.011	62.960	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	499	ASP	-1	-0.756	-0.845	64.689	0.021	0.021	0.000	0.000	0.000	0.000
125	A	500	GLN	0	-0.105	-0.084	60.552	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	501	GLY	0	0.029	0.015	65.655	0.000	0.000	0.000	0.000	0.000	0.000
127	A	502	SER	0	-0.026	-0.029	69.061	0.000	0.000	0.000	0.000	0.000	0.000
128	A	503	SER	0	0.000	-0.002	71.979	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	504	ARG	1	0.857	0.941	65.945	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	505	ARG	1	0.977	0.996	71.239	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	506	HIS	0	0.016	0.002	67.735	0.002	0.002	0.000	0.000	0.000	0.000
132	A	507	LEU	0	0.018	0.030	67.431	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	508	GLY	0	-0.007	-0.034	67.390	0.000	0.000	0.000	0.000	0.000	0.000
134	A	509	ASP	-1	-0.860	-0.903	68.136	0.020	0.020	0.000	0.000	0.000	0.000
135	A	510	ALA	0	-0.085	-0.058	68.172	0.000	0.000	0.000	0.000	0.000	0.000
136	A	511	PHE	0	0.030	0.025	63.430	0.000	0.000	0.000	0.000	0.000	0.000
137	A	512	LYS	1	0.907	0.934	68.863	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	513	PRO	0	-0.051	-0.015	65.067	0.000	0.000	0.000	0.000	0.000	0.000
139	A	514	ASP	-1	-0.775	-0.877	67.032	0.019	0.019	0.000	0.000	0.000	0.000
140	A	515	PRO	0	-0.018	-0.024	66.523	0.001	0.001	0.000	0.000	0.000	0.000
141	A	516	ASN	0	-0.040	-0.029	66.696	0.000	0.000	0.000	0.000	0.000	0.000
142	A	517	SER	0	0.019	0.037	63.463	0.001	0.001	0.000	0.000	0.000	0.000
143	A	518	SER	0	0.018	-0.006	59.235	0.000	0.000	0.000	0.000	0.000	0.000
144	A	519	SER	0	-0.046	-0.036	58.943	0.001	0.001	0.000	0.000	0.000	0.000
145	A	520	PHE	0	-0.025	-0.020	59.345	0.000	0.000	0.000	0.000	0.000	0.000
146	A	521	LYS	1	0.941	0.994	54.727	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	522	LYS	1	0.881	0.941	52.988	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	523	PRO	0	-0.008	0.011	52.955	0.001	0.001	0.000	0.000	0.000	0.000
149	A	524	THR	0	0.002	0.008	51.965	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	525	GLY	0	0.052	0.026	48.725	0.001	0.001	0.000	0.000	0.000	0.000
151	A	526	GLU	-1	-0.842	-0.927	44.191	0.043	0.043	0.000	0.000	0.000	0.000
152	A	527	MET	0	-0.014	0.002	48.207	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	528	ASN	0	-0.058	-0.026	51.613	0.002	0.002	0.000	0.000	0.000	0.000
154	A	529	ILE	0	0.005	-0.002	54.683	0.001	0.001	0.000	0.000	0.000	0.000
155	A	530	ALA	0	0.003	0.010	55.834	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	531	SER	0	0.008	0.005	57.646	0.000	0.000	0.000	0.000	0.000	0.000
157	A	532	GLY	0	0.023	0.006	61.407	0.000	0.000	0.000	0.000	0.000	0.000
158	A	533	CYS	0	0.007	0.020	63.365	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	534	PRO	0	0.043	-0.005	63.013	0.001	0.001	0.000	0.000	0.000	0.000
160	A	535	VAL	0	0.025	0.035	64.098	0.001	0.001	0.000	0.000	0.000	0.000
161	A	536	PHE	0	-0.052	-0.008	63.990	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	537	VAL	0	0.039	0.020	64.416	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	538	ALA	0	0.054	0.035	65.544	0.001	0.001	0.000	0.000	0.000	0.000
164	A	539	GLN	0	0.010	-0.017	61.153	0.000	0.000	0.000	0.000	0.000	0.000
165	A	540	THR	0	0.014	0.011	65.106	0.000	0.000	0.000	0.000	0.000	0.000
166	A	541	VAL	0	0.029	0.014	68.089	0.000	0.000	0.000	0.000	0.000	0.000
167	A	542	LEU	0	-0.023	-0.008	61.284	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	543	GLU	-1	-0.831	-0.897	60.932	0.035	0.035	0.000	0.000	0.000	0.000
169	A	544	ASN	0	-0.075	-0.030	64.825	0.000	0.000	0.000	0.000	0.000	0.000
170	A	545	GLY	0	0.047	0.034	67.326	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	546	THR	0	-0.054	-0.060	66.650	0.001	0.001	0.000	0.000	0.000	0.000
172	A	547	TYR	0	-0.019	-0.014	64.466	0.000	0.000	0.000	0.000	0.000	0.000
173	A	548	ILE	0	-0.038	0.007	59.909	0.001	0.001	0.000	0.000	0.000	0.000
174	A	549	LYS	1	0.861	0.913	60.865	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	550	ASP	-1	-0.807	-0.889	57.546	0.026	0.026	0.000	0.000	0.000	0.000
176	A	551	ASP	-1	-0.813	-0.888	55.241	0.039	0.039	0.000	0.000	0.000	0.000
177	A	552	THR	0	-0.058	-0.036	55.438	0.002	0.002	0.000	0.000	0.000	0.000
178	A	553	ILE	0	0.039	0.026	56.883	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	554	PHE	0	0.020	-0.012	57.407	0.001	0.001	0.000	0.000	0.000	0.000
180	A	555	ILE	0	0.031	0.030	57.062	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	556	LYS	1	0.924	0.960	59.157	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	557	VAL	0	-0.012	0.001	59.700	0.000	0.000	0.000	0.000	0.000	0.000
183	A	558	ILE	0	-0.029	-0.013	61.839	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	559	VAL	0	-0.004	-0.005	60.871	0.000	0.000	0.000	0.000	0.000	0.000
185	A	560	ASP	-1	-0.880	-0.932	63.993	0.012	0.012	0.000	0.000	0.000	0.000
186	A	561	THR	0	0.017	-0.003	62.966	0.000	0.000	0.000	0.000	0.000	0.000
187	A	562	SER	0	-0.070	-0.041	66.020	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	563	ASP	-1	-0.842	-0.899	68.401	0.012	0.012	0.000	0.000	0.000	0.000
189	A	564	LEU	0	-0.026	0.002	63.759	0.000	0.000	0.000	0.000	0.000	0.000
190	A	565	PRO	0	0.010	0.008	64.138	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:376:ASN)