FMO DATABASE

FMODB ID: VQ8R1

Calculation Name: 1YJE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YJE

Chain ID: A

ChEMBL ID:

UniProt ID: P22829

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	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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2790954.521393
FMO2-HF: Nuclear repulsion	2702238.715269
FMO2-HF: Total energy	-88715.806124
FMO2-MP2: Total energy	-88974.174815

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:362:ASN)

Summations of interaction energy for fragment #1(A:362: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.
-30.474	-34.985	23.688	-9.944	-9.232	0.061

Interaction energy analysis for fragmet #1(A:362:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.060

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	364	LEU	0	0.089	0.039	2.684	-2.114	0.904	1.007	-1.697	-2.328	0.011
4	A	365	THR	0	-0.017	-0.033	1.779	-21.662	-29.867	22.641	-8.000	-6.435	0.047
5	A	366	SER	0	0.004	-0.005	3.706	-4.408	-3.761	0.041	-0.244	-0.444	0.003
6	A	367	LEU	0	0.025	0.028	5.810	-0.926	-0.926	0.000	0.000	0.000	0.000
7	A	368	ILE	0	-0.017	-0.003	5.901	-0.913	-0.913	0.000	0.000	0.000	0.000
8	A	369	ARG	1	0.836	0.899	7.403	-0.976	-0.976	0.000	0.000	0.000	0.000
9	A	370	ALA	0	0.024	0.016	9.698	-0.252	-0.252	0.000	0.000	0.000	0.000
10	A	371	HIS	0	0.015	0.009	11.290	-0.176	-0.176	0.000	0.000	0.000	0.000
11	A	372	LEU	0	0.012	0.008	11.842	-0.183	-0.183	0.000	0.000	0.000	0.000
12	A	373	ASP	-1	-0.831	-0.898	12.677	0.293	0.293	0.000	0.000	0.000	0.000
13	A	374	SER	0	-0.077	-0.032	15.389	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	375	GLY	0	-0.004	0.004	17.757	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	376	PRO	0	-0.028	0.000	19.186	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	377	ASN	0	0.053	0.011	21.809	0.022	0.022	0.000	0.000	0.000	0.000
17	A	378	THR	0	0.025	0.002	22.198	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	379	ALA	0	0.011	0.011	24.512	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	380	LYS	1	0.767	0.872	26.463	-0.154	-0.154	0.000	0.000	0.000	0.000
20	A	381	LEU	0	0.044	0.034	25.694	0.006	0.006	0.000	0.000	0.000	0.000
21	A	382	ASP	-1	-0.850	-0.914	28.701	0.111	0.111	0.000	0.000	0.000	0.000
22	A	383	TYR	0	0.063	0.017	30.999	0.005	0.005	0.000	0.000	0.000	0.000
23	A	384	SER	0	-0.051	-0.031	34.699	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	385	LYS	1	0.945	0.975	34.550	-0.130	-0.130	0.000	0.000	0.000	0.000
25	A	386	PHE	0	-0.014	0.010	35.714	0.002	0.002	0.000	0.000	0.000	0.000
26	A	387	GLN	0	-0.012	-0.015	37.685	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	388	GLU	-1	-0.807	-0.911	38.652	0.126	0.126	0.000	0.000	0.000	0.000
28	A	389	LEU	0	-0.039	-0.010	41.054	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	390	VAL	0	0.023	0.006	42.689	0.004	0.004	0.000	0.000	0.000	0.000
30	A	391	LEU	0	-0.009	-0.007	45.435	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	392	PRO	0	0.010	-0.006	44.672	0.002	0.002	0.000	0.000	0.000	0.000
32	A	393	ARG	1	0.896	0.959	42.826	-0.107	-0.107	0.000	0.000	0.000	0.000
33	A	394	PHE	0	0.023	0.024	46.220	0.002	0.002	0.000	0.000	0.000	0.000
34	A	395	GLY	0	0.004	-0.004	49.254	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	396	LYS	1	0.783	0.883	46.330	-0.090	-0.090	0.000	0.000	0.000	0.000
36	A	397	GLU	-1	-0.830	-0.906	43.375	0.098	0.098	0.000	0.000	0.000	0.000
37	A	398	ASP	-1	-0.817	-0.894	46.365	0.084	0.084	0.000	0.000	0.000	0.000
38	A	399	ALA	0	0.070	0.014	45.162	0.005	0.005	0.000	0.000	0.000	0.000
39	A	400	GLY	0	-0.009	0.009	43.618	0.004	0.004	0.000	0.000	0.000	0.000
40	A	401	ASP	-1	-0.848	-0.931	41.239	0.109	0.109	0.000	0.000	0.000	0.000
41	A	402	VAL	0	0.020	0.016	39.793	0.009	0.009	0.000	0.000	0.000	0.000
42	A	403	GLN	0	-0.005	-0.002	38.462	0.003	0.003	0.000	0.000	0.000	0.000
43	A	404	GLN	0	-0.009	-0.003	36.752	0.006	0.006	0.000	0.000	0.000	0.000
44	A	405	PHE	0	-0.005	-0.013	33.888	0.012	0.012	0.000	0.000	0.000	0.000
45	A	406	TYR	0	0.064	0.016	34.230	0.016	0.016	0.000	0.000	0.000	0.000
46	A	407	ASP	-1	-0.838	-0.906	33.929	0.131	0.131	0.000	0.000	0.000	0.000
47	A	408	LEU	0	-0.092	-0.046	31.352	0.011	0.011	0.000	0.000	0.000	0.000
48	A	409	LEU	0	-0.008	0.016	29.666	0.022	0.022	0.000	0.000	0.000	0.000
49	A	410	SER	0	0.032	0.003	29.079	0.012	0.012	0.000	0.000	0.000	0.000
50	A	411	GLY	0	-0.010	-0.003	29.142	0.002	0.002	0.000	0.000	0.000	0.000
51	A	412	SER	0	-0.038	-0.073	25.572	0.020	0.020	0.000	0.000	0.000	0.000
52	A	413	LEU	0	0.023	0.035	24.382	0.032	0.032	0.000	0.000	0.000	0.000
53	A	414	ASP	-1	-0.770	-0.875	24.089	0.200	0.200	0.000	0.000	0.000	0.000
54	A	415	VAL	0	-0.126	-0.062	20.867	0.008	0.008	0.000	0.000	0.000	0.000
55	A	416	ILE	0	-0.022	-0.014	20.026	0.044	0.044	0.000	0.000	0.000	0.000
56	A	417	ARG	1	0.891	0.945	19.514	-0.155	-0.155	0.000	0.000	0.000	0.000
57	A	418	LYS	1	0.929	0.955	18.672	-0.198	-0.198	0.000	0.000	0.000	0.000
58	A	419	TRP	0	-0.063	-0.032	13.572	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	420	ALA	0	0.048	0.025	14.717	0.073	0.073	0.000	0.000	0.000	0.000
60	A	421	GLU	-1	-0.867	-0.947	14.710	0.251	0.251	0.000	0.000	0.000	0.000
61	A	422	LYS	1	0.727	0.873	11.900	-0.345	-0.345	0.000	0.000	0.000	0.000
62	A	423	ILE	0	0.011	0.018	10.209	0.116	0.116	0.000	0.000	0.000	0.000
63	A	424	PRO	0	-0.036	-0.031	6.138	-0.131	-0.131	0.000	0.000	0.000	0.000
64	A	425	GLY	0	0.026	0.016	9.000	0.173	0.173	0.000	0.000	0.000	0.000
65	A	426	PHE	0	-0.007	-0.008	11.640	0.005	0.005	0.000	0.000	0.000	0.000
66	A	427	ILE	0	0.025	0.001	13.141	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	428	GLU	-1	-0.929	-0.965	11.629	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	429	LEU	0	-0.069	-0.016	15.834	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	430	SER	0	-0.005	-0.011	18.298	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	431	PRO	0	0.032	-0.012	22.056	0.018	0.018	0.000	0.000	0.000	0.000
71	A	432	GLY	0	-0.023	0.003	23.993	0.005	0.005	0.000	0.000	0.000	0.000
72	A	433	ASP	-1	-0.736	-0.856	21.217	0.167	0.167	0.000	0.000	0.000	0.000
73	A	434	GLN	0	-0.046	-0.014	18.259	0.015	0.015	0.000	0.000	0.000	0.000
74	A	435	ASP	-1	-0.800	-0.929	21.524	0.214	0.214	0.000	0.000	0.000	0.000
75	A	436	LEU	0	-0.003	0.024	24.614	0.010	0.010	0.000	0.000	0.000	0.000
76	A	437	LEU	0	-0.023	-0.013	18.757	0.012	0.012	0.000	0.000	0.000	0.000
77	A	438	LEU	0	-0.035	-0.014	21.056	0.029	0.029	0.000	0.000	0.000	0.000
78	A	439	GLU	-1	-0.825	-0.914	22.903	0.188	0.188	0.000	0.000	0.000	0.000
79	A	440	SER	0	0.025	0.006	24.974	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	441	ALA	0	-0.042	-0.009	21.678	0.008	0.008	0.000	0.000	0.000	0.000
81	A	442	PHE	0	-0.001	0.017	23.734	0.022	0.022	0.000	0.000	0.000	0.000
82	A	443	LEU	0	0.020	0.008	25.159	0.015	0.015	0.000	0.000	0.000	0.000
83	A	444	GLU	-1	-0.761	-0.861	23.138	0.371	0.371	0.000	0.000	0.000	0.000
84	A	445	LEU	0	-0.006	-0.015	18.779	0.031	0.031	0.000	0.000	0.000	0.000
85	A	446	PHE	0	-0.014	-0.008	22.166	0.020	0.020	0.000	0.000	0.000	0.000
86	A	447	ILE	0	-0.005	-0.001	24.957	0.003	0.003	0.000	0.000	0.000	0.000
87	A	448	LEU	0	-0.005	0.003	18.733	0.000	0.000	0.000	0.000	0.000	0.000
88	A	449	ARG	1	0.876	0.923	16.631	-0.556	-0.556	0.000	0.000	0.000	0.000
89	A	450	LEU	0	-0.047	-0.005	21.490	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	451	ALA	0	0.013	0.014	24.625	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	452	TYR	0	-0.059	-0.026	16.785	0.002	0.002	0.000	0.000	0.000	0.000
92	A	453	ARG	1	0.879	0.943	21.391	-0.366	-0.366	0.000	0.000	0.000	0.000
93	A	454	SER	0	-0.021	-0.014	23.275	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	455	LYS	1	0.871	0.918	26.827	-0.173	-0.173	0.000	0.000	0.000	0.000
95	A	456	PRO	0	0.023	0.012	28.672	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	457	GLY	0	-0.036	-0.017	31.671	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	458	GLU	-1	-0.787	-0.886	32.290	0.147	0.147	0.000	0.000	0.000	0.000
98	A	459	GLY	0	0.007	0.005	34.152	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	460	LYS	1	0.736	0.876	32.261	-0.140	-0.140	0.000	0.000	0.000	0.000
100	A	461	LEU	0	0.043	0.023	30.054	0.017	0.017	0.000	0.000	0.000	0.000
101	A	462	ILE	0	-0.018	-0.004	26.180	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	463	PHE	0	0.069	0.028	26.333	0.031	0.031	0.000	0.000	0.000	0.000
103	A	464	CYS	0	-0.041	-0.005	23.731	0.003	0.003	0.000	0.000	0.000	0.000
104	A	465	SER	0	0.041	0.017	23.903	0.013	0.013	0.000	0.000	0.000	0.000
105	A	466	GLY	0	0.024	-0.005	26.132	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	467	LEU	0	-0.042	-0.003	26.975	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	468	VAL	0	-0.019	0.006	29.920	0.014	0.014	0.000	0.000	0.000	0.000
108	A	469	LEU	0	0.004	-0.011	31.857	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	470	HIS	0	0.053	0.031	34.054	0.013	0.013	0.000	0.000	0.000	0.000
110	A	471	ARG	1	0.926	0.962	36.103	-0.149	-0.149	0.000	0.000	0.000	0.000
111	A	472	LEU	0	-0.023	-0.018	37.031	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	473	GLN	0	-0.029	-0.024	38.333	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	474	CYS	0	-0.042	-0.009	35.480	0.001	0.001	0.000	0.000	0.000	0.000
114	A	475	ALA	0	-0.006	-0.008	37.842	0.000	0.000	0.000	0.000	0.000	0.000
115	A	476	ARG	1	0.825	0.920	40.010	-0.091	-0.091	0.000	0.000	0.000	0.000
116	A	477	GLY	0	0.053	0.027	39.215	0.000	0.000	0.000	0.000	0.000	0.000
117	A	478	PHE	0	-0.011	-0.011	32.042	0.004	0.004	0.000	0.000	0.000	0.000
118	A	479	GLY	0	0.070	0.037	37.419	0.002	0.002	0.000	0.000	0.000	0.000
119	A	480	ASP	-1	-0.879	-0.947	38.438	0.145	0.145	0.000	0.000	0.000	0.000
120	A	481	TRP	0	-0.001	0.021	31.177	0.005	0.005	0.000	0.000	0.000	0.000
121	A	482	ILE	0	0.008	0.004	32.544	0.015	0.015	0.000	0.000	0.000	0.000
122	A	483	ASP	-1	-0.777	-0.908	33.684	0.163	0.163	0.000	0.000	0.000	0.000
123	A	484	ASN	0	-0.045	-0.018	34.120	0.007	0.007	0.000	0.000	0.000	0.000
124	A	485	ILE	0	0.033	0.020	28.736	0.016	0.016	0.000	0.000	0.000	0.000
125	A	486	LEU	0	-0.006	-0.006	29.451	0.019	0.019	0.000	0.000	0.000	0.000
126	A	487	ALA	0	-0.060	-0.012	31.150	0.002	0.002	0.000	0.000	0.000	0.000
127	A	488	PHE	0	0.061	0.019	23.628	0.010	0.010	0.000	0.000	0.000	0.000
128	A	489	SER	0	-0.042	-0.034	26.162	0.013	0.013	0.000	0.000	0.000	0.000
129	A	490	ARG	1	0.914	0.934	26.402	-0.172	-0.172	0.000	0.000	0.000	0.000
130	A	491	SER	0	-0.066	-0.037	27.518	0.001	0.001	0.000	0.000	0.000	0.000
131	A	492	LEU	0	-0.023	-0.017	21.428	0.015	0.015	0.000	0.000	0.000	0.000
132	A	493	HIS	0	-0.042	-0.031	23.175	0.026	0.026	0.000	0.000	0.000	0.000
133	A	494	SER	0	-0.072	-0.041	24.877	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	495	LEU	0	-0.093	-0.027	21.434	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	496	GLY	0	0.022	0.028	21.442	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	497	VAL	0	-0.014	-0.024	16.077	0.030	0.030	0.000	0.000	0.000	0.000
137	A	498	ASP	-1	-0.786	-0.863	12.415	1.128	1.128	0.000	0.000	0.000	0.000
138	A	499	VAL	0	0.051	0.013	11.528	0.070	0.070	0.000	0.000	0.000	0.000
139	A	500	PRO	0	0.025	-0.004	8.143	0.133	0.133	0.000	0.000	0.000	0.000
140	A	501	ALA	0	0.043	0.024	9.823	0.186	0.186	0.000	0.000	0.000	0.000
141	A	502	PHE	0	0.032	0.005	12.431	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	503	ALA	0	-0.016	0.008	9.972	-0.102	-0.102	0.000	0.000	0.000	0.000
143	A	504	CYS	0	-0.039	-0.020	8.701	0.202	0.202	0.000	0.000	0.000	0.000
144	A	505	LEU	0	-0.012	-0.002	11.130	-0.210	-0.210	0.000	0.000	0.000	0.000
145	A	506	SER	0	-0.009	-0.031	14.675	-0.112	-0.112	0.000	0.000	0.000	0.000
146	A	507	ALA	0	0.025	0.007	12.020	-0.111	-0.111	0.000	0.000	0.000	0.000
147	A	508	LEU	0	-0.035	-0.016	13.714	-0.109	-0.109	0.000	0.000	0.000	0.000
148	A	509	VAL	0	-0.026	0.000	15.843	-0.090	-0.090	0.000	0.000	0.000	0.000
149	A	510	LEU	0	-0.039	-0.012	16.062	-0.063	-0.063	0.000	0.000	0.000	0.000
150	A	511	ILE	0	-0.046	-0.020	13.656	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	512	THR	0	-0.022	-0.031	16.955	0.035	0.035	0.000	0.000	0.000	0.000
152	A	513	ASP	-1	-0.871	-0.943	19.739	0.236	0.236	0.000	0.000	0.000	0.000
153	A	514	ARG	1	0.853	0.928	22.116	-0.328	-0.328	0.000	0.000	0.000	0.000
154	A	515	HIS	0	-0.003	-0.020	25.797	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	516	GLY	0	0.025	0.013	28.144	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	517	LEU	0	-0.033	0.002	22.078	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	518	GLN	0	0.010	0.019	24.397	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	519	ASP	-1	-0.856	-0.931	21.786	0.084	0.084	0.000	0.000	0.000	0.000
159	A	520	PRO	0	0.025	0.014	21.221	0.015	0.015	0.000	0.000	0.000	0.000
160	A	521	ARG	1	0.885	0.935	17.117	-0.097	-0.097	0.000	0.000	0.000	0.000
161	A	522	ARG	1	0.787	0.866	16.981	-0.115	-0.115	0.000	0.000	0.000	0.000
162	A	523	VAL	0	-0.001	0.013	15.856	0.038	0.038	0.000	0.000	0.000	0.000
163	A	524	GLU	-1	-0.848	-0.926	16.612	0.264	0.264	0.000	0.000	0.000	0.000
164	A	525	GLU	-1	-0.809	-0.865	13.392	0.178	0.178	0.000	0.000	0.000	0.000
165	A	526	LEU	0	-0.015	-0.004	10.269	0.064	0.064	0.000	0.000	0.000	0.000
166	A	527	GLN	0	0.082	0.047	11.881	0.149	0.149	0.000	0.000	0.000	0.000
167	A	528	ASN	0	-0.039	-0.040	13.201	0.139	0.139	0.000	0.000	0.000	0.000
168	A	529	ARG	1	0.864	0.935	8.149	-0.184	-0.184	0.000	0.000	0.000	0.000
169	A	530	ILE	0	0.019	0.014	8.369	0.435	0.435	0.000	0.000	0.000	0.000
170	A	531	ALA	0	-0.007	0.000	10.056	0.230	0.230	0.000	0.000	0.000	0.000
171	A	532	SER	0	-0.035	-0.018	9.618	0.035	0.035	0.000	0.000	0.000	0.000
172	A	533	CYS	0	-0.016	-0.005	5.767	0.404	0.433	-0.001	-0.003	-0.025	0.000
173	A	534	LEU	0	-0.003	0.006	7.913	0.069	0.069	0.000	0.000	0.000	0.000
174	A	535	LYS	1	0.939	0.961	10.693	-0.606	-0.606	0.000	0.000	0.000	0.000
175	A	536	GLU	-1	-0.947	-0.983	8.255	0.481	0.481	0.000	0.000	0.000	0.000
176	A	537	HIS	0	-0.020	-0.015	8.291	-0.047	-0.047	0.000	0.000	0.000	0.000
177	A	538	MET	0	-0.054	-0.031	10.007	-0.279	-0.279	0.000	0.000	0.000	0.000
178	A	539	ALA	0	-0.069	-0.028	13.077	-0.136	-0.136	0.000	0.000	0.000	0.000
179	A	540	ALA	0	-0.026	-0.002	10.768	-0.125	-0.125	0.000	0.000	0.000	0.000
180	A	541	VAL	0	-0.072	-0.024	12.113	-0.124	-0.124	0.000	0.000	0.000	0.000
181	A	549	SER	0	0.036	0.008	20.675	0.009	0.009	0.000	0.000	0.000	0.000
182	A	550	CYS	0	0.025	0.009	18.250	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	551	LEU	0	0.103	0.064	15.273	0.012	0.012	0.000	0.000	0.000	0.000
184	A	552	SER	0	0.017	-0.006	18.311	0.004	0.004	0.000	0.000	0.000	0.000
185	A	553	ARG	1	0.905	0.942	21.889	-0.307	-0.307	0.000	0.000	0.000	0.000
186	A	554	LEU	0	0.042	0.028	16.009	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	555	LEU	0	0.022	0.001	17.921	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	556	GLY	0	-0.006	-0.003	21.103	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	557	LYS	1	0.801	0.896	22.339	-0.341	-0.341	0.000	0.000	0.000	0.000
190	A	558	LEU	0	0.027	0.007	20.296	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	559	PRO	0	0.006	0.001	24.354	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	560	GLU	-1	-0.728	-0.811	27.486	0.266	0.266	0.000	0.000	0.000	0.000
193	A	561	LEU	0	0.011	0.017	22.684	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	562	ARG	1	0.863	0.899	24.396	-0.326	-0.326	0.000	0.000	0.000	0.000
195	A	563	THR	0	-0.011	-0.009	28.693	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	564	LEU	0	0.000	-0.006	28.909	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	565	CYS	0	-0.054	-0.019	27.653	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	566	THR	0	-0.006	0.003	30.333	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	567	GLN	0	-0.010	-0.023	33.794	0.000	0.000	0.000	0.000	0.000	0.000
200	A	568	GLY	0	0.025	0.002	32.783	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	569	LEU	0	0.017	0.005	32.393	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	570	GLN	0	-0.021	-0.009	35.218	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	571	ARG	1	0.788	0.881	37.364	-0.131	-0.131	0.000	0.000	0.000	0.000
204	A	572	ILE	0	0.019	0.001	33.056	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	573	PHE	0	0.000	0.004	37.598	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	574	CYS	0	-0.069	-0.045	40.289	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	575	LEU	0	-0.013	-0.005	38.387	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	576	LYS	1	0.848	0.921	39.877	-0.114	-0.114	0.000	0.000	0.000	0.000
209	A	577	LEU	0	-0.061	-0.026	42.550	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	578	GLU	-1	-0.826	-0.892	44.378	0.099	0.099	0.000	0.000	0.000	0.000
211	A	579	ASP	-1	-0.930	-0.966	44.761	0.085	0.085	0.000	0.000	0.000	0.000
212	A	580	LEU	0	-0.060	-0.025	45.548	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	581	VAL	0	-0.039	-0.024	42.010	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	582	PRO	0	0.025	0.023	42.580	0.003	0.003	0.000	0.000	0.000	0.000
215	A	583	PRO	0	-0.008	-0.007	38.657	0.004	0.004	0.000	0.000	0.000	0.000
216	A	584	PRO	0	0.006	0.027	34.476	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	585	PRO	0	0.058	0.007	33.697	0.006	0.006	0.000	0.000	0.000	0.000
218	A	586	ILE	0	-0.027	-0.002	28.513	0.002	0.002	0.000	0.000	0.000	0.000
219	A	587	VAL	0	-0.003	0.000	32.386	0.006	0.006	0.000	0.000	0.000	0.000
220	A	588	ASP	-1	-0.811	-0.907	34.977	0.114	0.114	0.000	0.000	0.000	0.000
221	A	589	LYS	1	0.801	0.883	31.081	-0.158	-0.158	0.000	0.000	0.000	0.000
222	A	590	ILE	0	0.032	0.023	28.980	0.003	0.003	0.000	0.000	0.000	0.000
223	A	591	PHE	0	-0.035	-0.020	32.723	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	592	MET	0	-0.036	-0.028	35.811	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	593	ASP	-1	-0.910	-0.942	30.827	0.174	0.174	0.000	0.000	0.000	0.000
226	A	594	THR	0	-0.182	-0.085	33.757	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:362:ASN)