FMO DATABASE

FMODB ID: QY9KY

Calculation Name: 4Q7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q7K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYC3

Base Structure: X-ray

Registration Date: 2023-09-20

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2071730.179697
FMO2-HF: Nuclear repulsion	1997580.103669
FMO2-HF: Total energy	-74150.076028
FMO2-MP2: Total energy	-74369.049158

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:353:ASN)

Summations of interaction energy for fragment #1(A:353: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.
-0.067999999999999	3.226	0.031	-1.49	-1.835	0.004

Interaction energy analysis for fragmet #1(A:353:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : -0.003

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	355	SER	0	0.033	0.018	2.975	-1.570	1.539	0.033	-1.453	-1.689	0.004
4	A	356	VAL	0	0.041	0.020	4.452	-0.845	-0.778	-0.001	-0.020	-0.046	0.000
5	A	357	LYS	1	0.936	0.977	7.062	-0.062	-0.062	0.000	0.000	0.000	0.000
6	A	358	PRO	0	0.027	0.020	8.807	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	359	GLY	0	-0.051	-0.044	12.206	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	360	SER	0	-0.041	-0.020	10.959	0.002	0.002	0.000	0.000	0.000	0.000
9	A	361	LEU	0	0.001	-0.005	13.404	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	362	VAL	0	-0.020	-0.012	10.843	0.041	0.041	0.000	0.000	0.000	0.000
11	A	363	ALA	0	0.011	0.021	13.560	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	364	VAL	0	-0.030	-0.018	14.327	0.067	0.067	0.000	0.000	0.000	0.000
13	A	365	LEU	0	0.015	0.012	15.430	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	366	GLY	0	0.043	0.018	16.253	0.020	0.020	0.000	0.000	0.000	0.000
15	A	367	GLU	-1	-0.857	-0.942	18.560	0.049	0.049	0.000	0.000	0.000	0.000
16	A	368	THR	0	-0.040	-0.020	20.740	0.007	0.007	0.000	0.000	0.000	0.000
17	A	369	GLY	0	0.012	0.027	20.237	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	370	SER	0	-0.021	-0.018	20.830	0.014	0.014	0.000	0.000	0.000	0.000
19	A	371	GLY	0	0.028	0.000	19.420	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	372	LYS	1	0.865	0.931	20.141	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	373	SER	0	-0.075	-0.036	21.720	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	374	THR	0	-0.027	0.004	17.038	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	375	LEU	0	-0.004	0.008	14.890	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	376	MET	0	0.024	0.000	16.012	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	377	ASN	0	-0.001	-0.002	15.716	0.007	0.007	0.000	0.000	0.000	0.000
26	A	378	LEU	0	-0.014	-0.021	10.208	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	379	ILE	0	0.018	0.022	12.098	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	380	PRO	0	-0.023	-0.007	13.128	0.022	0.022	0.000	0.000	0.000	0.000
29	A	381	ARG	1	0.915	0.970	8.132	0.927	0.927	0.000	0.000	0.000	0.000
30	A	382	LEU	0	-0.045	-0.005	8.535	0.023	0.023	0.000	0.000	0.000	0.000
31	A	407	GLY	0	0.050	0.030	23.178	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	408	HIS	0	-0.041	-0.033	21.576	0.003	0.003	0.000	0.000	0.000	0.000
33	A	409	ILE	0	0.010	-0.006	18.828	0.010	0.010	0.000	0.000	0.000	0.000
34	A	410	SER	0	-0.023	-0.001	22.058	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	411	ALA	0	0.035	0.014	22.980	0.009	0.009	0.000	0.000	0.000	0.000
36	A	412	VAL	0	-0.028	-0.017	24.577	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	413	PRO	0	0.023	0.013	26.578	0.007	0.007	0.000	0.000	0.000	0.000
38	A	414	GLN	0	0.038	0.019	28.853	0.005	0.005	0.000	0.000	0.000	0.000
39	A	415	GLU	-1	-0.938	-0.973	30.072	0.044	0.044	0.000	0.000	0.000	0.000
40	A	416	THR	0	-0.049	-0.021	32.998	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	417	VAL	0	0.056	0.029	34.434	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	418	LEU	0	-0.010	0.001	36.425	0.001	0.001	0.000	0.000	0.000	0.000
43	A	419	PHE	0	-0.007	-0.008	38.455	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	420	SER	0	-0.056	-0.047	42.083	0.001	0.001	0.000	0.000	0.000	0.000
45	A	421	GLY	0	0.044	0.028	44.814	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	422	THR	0	0.019	0.022	43.938	0.002	0.002	0.000	0.000	0.000	0.000
47	A	423	ILE	0	0.022	0.008	39.088	0.000	0.000	0.000	0.000	0.000	0.000
48	A	424	LYS	1	0.968	0.991	39.292	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	425	GLU	-1	-0.891	-0.941	39.020	0.017	0.017	0.000	0.000	0.000	0.000
50	A	426	ASN	0	-0.031	-0.026	37.870	0.000	0.000	0.000	0.000	0.000	0.000
51	A	427	LEU	0	-0.021	-0.004	34.074	0.001	0.001	0.000	0.000	0.000	0.000
52	A	428	LYS	1	0.923	0.972	34.174	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	429	TRP	0	-0.017	0.013	35.746	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	430	GLY	0	-0.028	-0.030	33.204	0.002	0.002	0.000	0.000	0.000	0.000
55	A	431	ARG	1	0.750	0.870	30.260	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	432	GLU	-1	-0.889	-0.947	33.620	0.007	0.007	0.000	0.000	0.000	0.000
57	A	433	ASP	-1	-0.857	-0.928	33.800	0.017	0.017	0.000	0.000	0.000	0.000
58	A	434	ALA	0	-0.048	-0.016	33.692	0.001	0.001	0.000	0.000	0.000	0.000
59	A	435	THR	0	0.001	-0.001	35.071	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	436	ASP	-1	-0.832	-0.938	36.472	0.026	0.026	0.000	0.000	0.000	0.000
61	A	437	ASP	-1	-0.921	-0.969	35.394	0.040	0.040	0.000	0.000	0.000	0.000
62	A	438	GLU	-1	-0.842	-0.925	31.920	0.032	0.032	0.000	0.000	0.000	0.000
63	A	439	ILE	0	-0.057	-0.032	32.415	0.003	0.003	0.000	0.000	0.000	0.000
64	A	440	VAL	0	0.025	0.023	34.144	0.003	0.003	0.000	0.000	0.000	0.000
65	A	441	GLU	-1	-0.835	-0.908	30.477	0.058	0.058	0.000	0.000	0.000	0.000
66	A	442	ALA	0	-0.031	-0.009	29.434	0.005	0.005	0.000	0.000	0.000	0.000
67	A	443	ALA	0	0.010	-0.006	30.306	0.005	0.005	0.000	0.000	0.000	0.000
68	A	444	LYS	1	0.836	0.898	31.977	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	445	ILE	0	-0.027	0.006	25.538	0.005	0.005	0.000	0.000	0.000	0.000
70	A	446	ALA	0	-0.025	-0.012	28.286	0.007	0.007	0.000	0.000	0.000	0.000
71	A	447	GLN	0	-0.014	-0.016	29.803	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	448	ILE	0	-0.020	-0.012	32.409	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	449	HIS	0	0.079	0.075	34.987	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	450	ASP	-1	-0.861	-0.926	36.853	0.050	0.050	0.000	0.000	0.000	0.000
75	A	451	PHE	0	-0.046	-0.028	38.631	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	452	ILE	0	-0.010	0.005	37.316	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	453	ILE	0	-0.014	-0.008	40.610	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	454	SER	0	-0.093	-0.051	42.866	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	455	LEU	0	-0.033	-0.015	43.155	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	456	PRO	0	0.021	0.012	46.468	0.000	0.000	0.000	0.000	0.000	0.000
81	A	457	GLU	-1	-0.879	-0.939	48.310	0.023	0.023	0.000	0.000	0.000	0.000
82	A	458	GLY	0	0.025	0.027	44.542	0.000	0.000	0.000	0.000	0.000	0.000
83	A	459	TYR	0	-0.023	-0.066	37.341	0.001	0.001	0.000	0.000	0.000	0.000
84	A	460	ASP	-1	-0.929	-0.958	42.669	0.022	0.022	0.000	0.000	0.000	0.000
85	A	461	SER	0	-0.026	-0.024	44.777	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	462	ARG	1	0.966	0.980	45.096	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	463	VAL	0	-0.005	0.009	41.293	0.002	0.002	0.000	0.000	0.000	0.000
88	A	464	GLU	-1	-0.891	-0.962	44.508	0.021	0.021	0.000	0.000	0.000	0.000
89	A	465	ARG	1	0.934	0.971	44.243	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	466	GLY	0	0.024	0.001	41.304	0.001	0.001	0.000	0.000	0.000	0.000
91	A	467	GLY	0	0.005	0.000	40.911	0.002	0.002	0.000	0.000	0.000	0.000
92	A	468	ARG	1	0.878	0.927	41.992	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	469	ASN	0	0.031	0.029	44.269	0.001	0.001	0.000	0.000	0.000	0.000
94	A	470	PHE	0	0.016	0.017	40.446	0.001	0.001	0.000	0.000	0.000	0.000
95	A	471	SER	0	0.048	0.012	39.616	0.000	0.000	0.000	0.000	0.000	0.000
96	A	472	GLY	0	0.056	0.013	37.689	0.000	0.000	0.000	0.000	0.000	0.000
97	A	473	GLY	0	0.101	0.038	34.581	0.001	0.001	0.000	0.000	0.000	0.000
98	A	474	GLN	0	-0.024	-0.006	34.531	0.001	0.001	0.000	0.000	0.000	0.000
99	A	475	LYS	1	0.950	0.988	35.941	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	476	GLN	0	0.060	0.033	31.091	0.002	0.002	0.000	0.000	0.000	0.000
101	A	477	ARG	1	0.897	0.952	31.165	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	478	LEU	0	0.015	0.012	31.927	0.000	0.000	0.000	0.000	0.000	0.000
103	A	479	SER	0	-0.027	-0.018	31.216	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	480	ILE	0	0.012	0.006	26.446	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	481	ALA	0	0.014	0.008	28.296	0.000	0.000	0.000	0.000	0.000	0.000
106	A	482	ARG	1	0.835	0.904	30.427	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	483	ALA	0	-0.044	-0.017	26.031	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	484	LEU	0	-0.007	-0.012	24.257	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	485	VAL	0	0.042	0.034	27.032	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	486	LYS	1	0.891	0.947	27.468	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	487	LYS	1	0.883	0.965	25.360	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	488	PRO	0	-0.013	0.006	21.938	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	489	LYS	1	0.963	0.971	18.467	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	490	VAL	0	-0.004	0.003	15.914	0.013	0.013	0.000	0.000	0.000	0.000
115	A	491	LEU	0	0.021	0.018	18.436	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	492	ILE	0	-0.007	-0.006	18.757	0.015	0.015	0.000	0.000	0.000	0.000
117	A	493	LEU	0	0.017	-0.006	20.772	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	494	ASP	-1	-0.799	-0.911	22.447	0.084	0.084	0.000	0.000	0.000	0.000
119	A	495	ASP	-1	-0.872	-0.933	23.922	0.098	0.098	0.000	0.000	0.000	0.000
120	A	496	CYS	0	-0.040	-0.003	25.760	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	497	THR	0	0.027	-0.002	25.613	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	498	SER	0	-0.004	0.016	28.602	0.000	0.000	0.000	0.000	0.000	0.000
123	A	499	SER	0	-0.053	-0.028	30.637	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	500	VAL	0	-0.081	-0.038	30.390	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	501	ASP	-1	-0.793	-0.848	31.309	0.092	0.092	0.000	0.000	0.000	0.000
126	A	502	PRO	0	0.081	0.014	29.201	0.002	0.002	0.000	0.000	0.000	0.000
127	A	503	ILE	0	-0.010	0.008	28.862	0.008	0.008	0.000	0.000	0.000	0.000
128	A	504	THR	0	-0.067	-0.083	29.951	0.001	0.001	0.000	0.000	0.000	0.000
129	A	505	GLU	-1	-0.850	-0.910	25.479	0.142	0.142	0.000	0.000	0.000	0.000
130	A	506	LYS	1	0.892	0.948	23.844	-0.150	-0.150	0.000	0.000	0.000	0.000
131	A	507	ARG	1	0.925	0.970	25.341	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	508	ILE	0	0.001	0.012	25.065	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	509	LEU	0	-0.015	-0.011	21.020	0.000	0.000	0.000	0.000	0.000	0.000
134	A	510	ASP	-1	-0.865	-0.946	21.695	0.150	0.150	0.000	0.000	0.000	0.000
135	A	511	GLY	0	0.001	0.001	23.139	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	512	LEU	0	-0.030	-0.010	20.767	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	513	LYS	1	0.917	0.968	17.554	-0.196	-0.196	0.000	0.000	0.000	0.000
138	A	514	ARG	1	0.874	0.955	19.809	-0.093	-0.093	0.000	0.000	0.000	0.000
139	A	515	TYR	0	0.008	-0.015	22.604	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	516	THR	0	0.007	0.019	21.377	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	517	LYS	1	0.988	1.014	15.494	-0.086	-0.086	0.000	0.000	0.000	0.000
142	A	518	GLY	0	-0.096	-0.057	18.103	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	519	CYS	0	-0.022	-0.012	18.373	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	520	THR	0	0.004	0.018	12.357	0.010	0.010	0.000	0.000	0.000	0.000
145	A	521	THR	0	0.029	0.014	15.366	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	522	PHE	0	0.008	0.001	12.135	0.022	0.022	0.000	0.000	0.000	0.000
147	A	523	ILE	0	0.002	0.004	16.803	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	524	ILE	0	-0.002	0.006	18.873	0.031	0.031	0.000	0.000	0.000	0.000
149	A	525	THR	0	0.009	-0.007	19.452	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	526	GLN	0	0.038	0.003	20.666	0.024	0.024	0.000	0.000	0.000	0.000
151	A	527	LYS	1	0.902	0.971	22.956	-0.130	-0.130	0.000	0.000	0.000	0.000
152	A	528	ILE	0	0.050	0.021	18.949	0.017	0.017	0.000	0.000	0.000	0.000
153	A	529	PRO	0	-0.005	-0.010	20.543	0.018	0.018	0.000	0.000	0.000	0.000
154	A	530	THR	0	-0.007	-0.028	21.008	0.003	0.003	0.000	0.000	0.000	0.000
155	A	531	ALA	0	-0.004	-0.015	17.087	0.006	0.006	0.000	0.000	0.000	0.000
156	A	532	LEU	0	-0.043	-0.020	16.775	0.038	0.038	0.000	0.000	0.000	0.000
157	A	533	LEU	0	-0.050	-0.013	18.136	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	534	ALA	0	-0.064	-0.024	14.851	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	535	ASP	-1	-0.860	-0.929	11.772	0.252	0.252	0.000	0.000	0.000	0.000
160	A	536	LYS	1	0.834	0.914	5.462	-0.366	-0.366	0.000	0.000	0.000	0.000
161	A	537	ILE	0	0.027	0.019	10.515	-0.112	-0.112	0.000	0.000	0.000	0.000
162	A	538	LEU	0	-0.027	-0.012	9.744	0.237	0.237	0.000	0.000	0.000	0.000
163	A	539	VAL	0	0.014	0.008	11.013	-0.108	-0.108	0.000	0.000	0.000	0.000
164	A	540	LEU	0	-0.058	-0.036	12.077	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	541	HIS	0	0.043	0.001	14.441	0.034	0.034	0.000	0.000	0.000	0.000
166	A	542	GLU	-1	-0.893	-0.941	15.958	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	543	GLY	0	0.034	0.033	16.744	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	544	LYS	1	0.900	0.932	12.232	0.182	0.182	0.000	0.000	0.000	0.000
169	A	545	VAL	0	-0.023	-0.015	7.635	0.050	0.050	0.000	0.000	0.000	0.000
170	A	546	ALA	0	0.027	0.008	9.689	-0.089	-0.089	0.000	0.000	0.000	0.000
171	A	547	GLY	0	0.033	0.021	8.175	0.087	0.087	0.000	0.000	0.000	0.000
172	A	548	PHE	0	-0.028	-0.038	4.910	-0.621	-0.503	-0.001	-0.017	-0.100	0.000
173	A	549	GLY	0	0.050	0.043	6.043	1.159	1.159	0.000	0.000	0.000	0.000
174	A	550	THR	0	-0.003	0.001	7.609	-0.506	-0.506	0.000	0.000	0.000	0.000
175	A	551	HIS	0	0.118	0.095	10.585	0.137	0.137	0.000	0.000	0.000	0.000
176	A	552	LYS	1	0.953	0.969	13.123	-0.468	-0.468	0.000	0.000	0.000	0.000
177	A	553	GLU	-1	-0.834	-0.925	7.043	2.083	2.083	0.000	0.000	0.000	0.000
178	A	554	LEU	0	-0.005	0.004	9.271	0.074	0.074	0.000	0.000	0.000	0.000
179	A	555	LEU	0	-0.048	-0.030	11.126	-0.133	-0.133	0.000	0.000	0.000	0.000
180	A	556	GLU	-1	-0.969	-0.981	11.297	0.879	0.879	0.000	0.000	0.000	0.000
181	A	557	HIS	0	-0.064	-0.017	6.870	-0.382	-0.382	0.000	0.000	0.000	0.000
182	A	558	CYS	0	-0.048	-0.003	10.712	-0.118	-0.118	0.000	0.000	0.000	0.000
183	A	559	LYS	1	0.939	0.966	12.408	-0.240	-0.240	0.000	0.000	0.000	0.000
184	A	560	PRO	0	0.053	0.011	14.215	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	561	TYR	0	0.035	-0.040	13.958	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	562	ARG	1	0.918	0.962	14.593	-0.505	-0.505	0.000	0.000	0.000	0.000
187	A	563	GLU	-1	-0.891	-0.940	18.036	0.156	0.156	0.000	0.000	0.000	0.000
188	A	564	ILE	0	-0.008	0.005	17.644	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	565	TYR	0	-0.019	-0.016	18.866	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	566	GLU	-1	-0.915	-0.955	20.831	0.191	0.191	0.000	0.000	0.000	0.000
191	A	567	SER	0	-0.108	-0.058	23.568	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	568	GLN	0	-0.016	-0.018	23.238	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	569	PHE	0	-0.076	-0.039	23.115	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	570	GLY	0	0.044	0.038	25.967	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:353:ASN)