FMO DATABASE

FMODB ID: YV6Y2

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	OptHSide
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	-2787323.604837
FMO2-HF: Nuclear repulsion	2698608.713537
FMO2-HF: Total energy	-88714.8913
FMO2-MP2: Total energy	-88973.376042

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.
-31.573	-35.261	21.341	-9.142	-8.511	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 : 0.070 / q_NPA : 0.054

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	0.111	0.047	2.825	-2.261	1.183	0.692	-1.861	-2.275	0.011
4	A	365	THR	0	-0.008	-0.012	1.753	-20.868	-28.538	20.609	-7.113	-5.825	0.048
5	A	366	SER	0	-0.010	-0.014	3.712	-4.632	-4.094	0.040	-0.168	-0.411	0.002
6	A	367	LEU	0	0.016	0.010	5.765	-1.106	-1.106	0.000	0.000	0.000	0.000
7	A	368	ILE	0	-0.013	-0.006	5.803	-0.940	-0.940	0.000	0.000	0.000	0.000
8	A	369	ARG	1	0.856	0.930	7.437	-1.553	-1.553	0.000	0.000	0.000	0.000
9	A	370	ALA	0	0.031	0.022	9.691	-0.333	-0.333	0.000	0.000	0.000	0.000
10	A	371	HIS	0	0.006	0.013	11.288	-0.232	-0.232	0.000	0.000	0.000	0.000
11	A	372	LEU	0	0.011	0.003	11.549	-0.204	-0.204	0.000	0.000	0.000	0.000
12	A	373	ASP	-1	-0.825	-0.894	13.052	0.536	0.536	0.000	0.000	0.000	0.000
13	A	374	SER	0	-0.095	-0.038	15.745	-0.095	-0.095	0.000	0.000	0.000	0.000
14	A	375	GLY	0	-0.015	-0.009	17.513	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	376	PRO	0	-0.021	0.006	19.165	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	377	ASN	0	0.044	0.007	21.312	0.031	0.031	0.000	0.000	0.000	0.000
17	A	378	THR	0	0.015	0.000	22.074	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	379	ALA	0	0.020	0.016	24.352	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	380	LYS	1	0.769	0.882	26.002	-0.185	-0.185	0.000	0.000	0.000	0.000
20	A	381	LEU	0	0.052	0.043	25.725	0.016	0.016	0.000	0.000	0.000	0.000
21	A	382	ASP	-1	-0.847	-0.928	28.472	0.134	0.134	0.000	0.000	0.000	0.000
22	A	383	TYR	0	0.032	-0.004	30.903	0.005	0.005	0.000	0.000	0.000	0.000
23	A	384	SER	0	-0.047	-0.029	34.706	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	385	LYS	1	0.958	0.981	34.734	-0.148	-0.148	0.000	0.000	0.000	0.000
25	A	386	PHE	0	-0.026	0.009	35.370	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	387	GLN	0	-0.009	-0.020	37.367	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	388	GLU	-1	-0.836	-0.925	38.274	0.126	0.126	0.000	0.000	0.000	0.000
28	A	389	LEU	0	-0.035	-0.002	40.835	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	390	VAL	0	0.024	0.004	42.870	0.003	0.003	0.000	0.000	0.000	0.000
30	A	391	LEU	0	-0.005	-0.006	45.551	0.000	0.000	0.000	0.000	0.000	0.000
31	A	392	PRO	0	0.015	-0.002	44.948	0.002	0.002	0.000	0.000	0.000	0.000
32	A	393	ARG	1	0.963	0.992	42.694	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	394	PHE	0	0.020	0.021	46.431	0.002	0.002	0.000	0.000	0.000	0.000
34	A	395	GLY	0	-0.011	-0.017	49.300	0.000	0.000	0.000	0.000	0.000	0.000
35	A	396	LYS	1	0.781	0.878	46.510	-0.092	-0.092	0.000	0.000	0.000	0.000
36	A	397	GLU	-1	-0.792	-0.881	43.362	0.099	0.099	0.000	0.000	0.000	0.000
37	A	398	ASP	-1	-0.863	-0.925	46.199	0.090	0.090	0.000	0.000	0.000	0.000
38	A	399	ALA	0	0.079	0.014	45.017	0.005	0.005	0.000	0.000	0.000	0.000
39	A	400	GLY	0	-0.001	0.006	43.564	0.004	0.004	0.000	0.000	0.000	0.000
40	A	401	ASP	-1	-0.846	-0.927	41.404	0.113	0.113	0.000	0.000	0.000	0.000
41	A	402	VAL	0	0.010	0.007	39.881	0.009	0.009	0.000	0.000	0.000	0.000
42	A	403	GLN	0	-0.005	0.000	38.366	0.002	0.002	0.000	0.000	0.000	0.000
43	A	404	GLN	0	0.004	0.012	36.509	0.007	0.007	0.000	0.000	0.000	0.000
44	A	405	PHE	0	-0.019	-0.019	33.589	0.013	0.013	0.000	0.000	0.000	0.000
45	A	406	TYR	0	0.060	0.012	34.207	0.016	0.016	0.000	0.000	0.000	0.000
46	A	407	ASP	-1	-0.828	-0.900	33.862	0.149	0.149	0.000	0.000	0.000	0.000
47	A	408	LEU	0	-0.099	-0.040	31.190	0.013	0.013	0.000	0.000	0.000	0.000
48	A	409	LEU	0	-0.002	0.003	29.512	0.023	0.023	0.000	0.000	0.000	0.000
49	A	410	SER	0	0.030	0.012	29.109	0.013	0.013	0.000	0.000	0.000	0.000
50	A	411	GLY	0	-0.023	-0.021	28.961	0.008	0.008	0.000	0.000	0.000	0.000
51	A	412	SER	0	-0.038	-0.062	25.099	0.023	0.023	0.000	0.000	0.000	0.000
52	A	413	LEU	0	0.015	0.027	24.076	0.035	0.035	0.000	0.000	0.000	0.000
53	A	414	ASP	-1	-0.837	-0.904	24.066	0.233	0.233	0.000	0.000	0.000	0.000
54	A	415	VAL	0	-0.109	-0.067	20.601	0.015	0.015	0.000	0.000	0.000	0.000
55	A	416	ILE	0	-0.002	-0.012	19.840	0.049	0.049	0.000	0.000	0.000	0.000
56	A	417	ARG	1	0.975	1.000	19.275	-0.190	-0.190	0.000	0.000	0.000	0.000
57	A	418	LYS	1	0.926	0.965	18.558	-0.266	-0.266	0.000	0.000	0.000	0.000
58	A	419	TRP	0	-0.081	-0.040	13.693	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	420	ALA	0	0.036	0.013	14.629	0.088	0.088	0.000	0.000	0.000	0.000
60	A	421	GLU	-1	-0.879	-0.945	14.447	0.338	0.338	0.000	0.000	0.000	0.000
61	A	422	LYS	1	0.735	0.868	11.797	-0.514	-0.514	0.000	0.000	0.000	0.000
62	A	423	ILE	0	0.013	0.013	10.141	0.212	0.212	0.000	0.000	0.000	0.000
63	A	424	PRO	0	-0.063	-0.054	6.098	-0.158	-0.158	0.000	0.000	0.000	0.000
64	A	425	GLY	0	0.078	0.053	8.645	0.047	0.047	0.000	0.000	0.000	0.000
65	A	426	PHE	0	-0.016	-0.013	11.750	0.016	0.016	0.000	0.000	0.000	0.000
66	A	427	ILE	0	0.031	-0.001	13.147	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	428	GLU	-1	-0.977	-0.993	11.224	0.033	0.033	0.000	0.000	0.000	0.000
68	A	429	LEU	0	-0.057	-0.001	15.734	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	430	SER	0	-0.018	-0.018	18.404	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	431	PRO	0	0.060	-0.002	22.156	0.016	0.016	0.000	0.000	0.000	0.000
71	A	432	GLY	0	-0.010	0.009	23.850	0.006	0.006	0.000	0.000	0.000	0.000
72	A	433	ASP	-1	-0.710	-0.858	21.737	0.180	0.180	0.000	0.000	0.000	0.000
73	A	434	GLN	0	-0.089	-0.028	19.172	0.022	0.022	0.000	0.000	0.000	0.000
74	A	435	ASP	-1	-0.840	-0.935	21.536	0.241	0.241	0.000	0.000	0.000	0.000
75	A	436	LEU	0	-0.001	0.016	24.576	0.005	0.005	0.000	0.000	0.000	0.000
76	A	437	LEU	0	-0.031	-0.025	18.721	0.009	0.009	0.000	0.000	0.000	0.000
77	A	438	LEU	0	-0.027	-0.009	20.936	0.031	0.031	0.000	0.000	0.000	0.000
78	A	439	GLU	-1	-0.827	-0.903	23.243	0.201	0.201	0.000	0.000	0.000	0.000
79	A	440	SER	0	0.032	0.020	25.212	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	441	ALA	0	-0.060	-0.019	21.500	0.005	0.005	0.000	0.000	0.000	0.000
81	A	442	PHE	0	-0.013	-0.001	23.592	0.016	0.016	0.000	0.000	0.000	0.000
82	A	443	LEU	0	0.022	0.013	25.028	0.017	0.017	0.000	0.000	0.000	0.000
83	A	444	GLU	-1	-0.740	-0.861	23.126	0.344	0.344	0.000	0.000	0.000	0.000
84	A	445	LEU	0	-0.022	-0.014	18.838	0.030	0.030	0.000	0.000	0.000	0.000
85	A	446	PHE	0	-0.036	-0.020	22.209	0.019	0.019	0.000	0.000	0.000	0.000
86	A	447	ILE	0	0.004	-0.003	25.000	0.000	0.000	0.000	0.000	0.000	0.000
87	A	448	LEU	0	0.025	0.020	18.865	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	449	ARG	1	0.878	0.928	17.108	-0.572	-0.572	0.000	0.000	0.000	0.000
89	A	450	LEU	0	-0.048	-0.007	21.471	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	451	ALA	0	0.023	0.028	24.656	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	452	TYR	0	-0.061	-0.029	16.831	0.006	0.006	0.000	0.000	0.000	0.000
92	A	453	ARG	1	0.858	0.929	21.556	-0.389	-0.389	0.000	0.000	0.000	0.000
93	A	454	SER	0	-0.023	-0.011	23.152	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	455	LYS	1	0.868	0.913	26.498	-0.183	-0.183	0.000	0.000	0.000	0.000
95	A	456	PRO	0	0.034	0.009	28.672	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	457	GLY	0	-0.033	-0.011	31.618	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	458	GLU	-1	-0.801	-0.892	31.836	0.149	0.149	0.000	0.000	0.000	0.000
98	A	459	GLY	0	-0.009	0.007	34.070	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	460	LYS	1	0.770	0.898	31.686	-0.142	-0.142	0.000	0.000	0.000	0.000
100	A	461	LEU	0	0.023	0.018	30.062	0.015	0.015	0.000	0.000	0.000	0.000
101	A	462	ILE	0	-0.005	0.001	25.998	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	463	PHE	0	0.074	0.024	26.387	0.029	0.029	0.000	0.000	0.000	0.000
103	A	464	CYS	0	-0.036	-0.012	23.127	0.003	0.003	0.000	0.000	0.000	0.000
104	A	465	SER	0	0.049	0.029	23.728	0.017	0.017	0.000	0.000	0.000	0.000
105	A	466	GLY	0	0.018	-0.007	25.787	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	467	LEU	0	-0.031	0.002	26.905	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	468	VAL	0	0.009	0.011	29.714	0.014	0.014	0.000	0.000	0.000	0.000
108	A	469	LEU	0	-0.005	-0.013	31.793	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	470	HIS	0	0.040	0.020	33.922	0.010	0.010	0.000	0.000	0.000	0.000
110	A	471	ARG	1	0.969	0.982	35.760	-0.139	-0.139	0.000	0.000	0.000	0.000
111	A	472	LEU	0	-0.022	-0.018	36.680	0.000	0.000	0.000	0.000	0.000	0.000
112	A	473	GLN	0	-0.039	-0.026	38.090	0.000	0.000	0.000	0.000	0.000	0.000
113	A	474	CYS	0	-0.046	-0.002	35.179	0.003	0.003	0.000	0.000	0.000	0.000
114	A	475	ALA	0	0.005	0.004	37.621	0.001	0.001	0.000	0.000	0.000	0.000
115	A	476	ARG	1	0.818	0.910	39.993	-0.094	-0.094	0.000	0.000	0.000	0.000
116	A	477	GLY	0	0.046	0.022	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	478	PHE	0	-0.005	-0.006	31.842	0.004	0.004	0.000	0.000	0.000	0.000
118	A	479	GLY	0	0.037	0.019	37.349	0.001	0.001	0.000	0.000	0.000	0.000
119	A	480	ASP	-1	-0.891	-0.968	38.915	0.131	0.131	0.000	0.000	0.000	0.000
120	A	481	TRP	0	0.011	0.029	31.183	0.005	0.005	0.000	0.000	0.000	0.000
121	A	482	ILE	0	-0.007	-0.008	32.569	0.012	0.012	0.000	0.000	0.000	0.000
122	A	483	ASP	-1	-0.851	-0.945	33.850	0.151	0.151	0.000	0.000	0.000	0.000
123	A	484	ASN	0	-0.009	0.003	34.089	0.004	0.004	0.000	0.000	0.000	0.000
124	A	485	ILE	0	0.037	0.026	28.791	0.012	0.012	0.000	0.000	0.000	0.000
125	A	486	LEU	0	-0.016	-0.005	29.474	0.017	0.017	0.000	0.000	0.000	0.000
126	A	487	ALA	0	-0.047	-0.020	30.709	0.005	0.005	0.000	0.000	0.000	0.000
127	A	488	PHE	0	0.035	0.010	23.976	0.007	0.007	0.000	0.000	0.000	0.000
128	A	489	SER	0	-0.040	-0.039	26.229	0.011	0.011	0.000	0.000	0.000	0.000
129	A	490	ARG	1	0.957	0.962	26.371	-0.158	-0.158	0.000	0.000	0.000	0.000
130	A	491	SER	0	-0.062	-0.026	27.876	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	492	LEU	0	-0.024	-0.022	21.574	0.008	0.008	0.000	0.000	0.000	0.000
132	A	493	HIS	0	-0.029	-0.016	22.767	0.017	0.017	0.000	0.000	0.000	0.000
133	A	494	SER	0	-0.092	-0.050	24.845	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	495	LEU	0	-0.079	-0.018	21.388	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	496	GLY	0	0.028	0.041	21.367	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	497	VAL	0	0.003	-0.015	16.353	0.018	0.018	0.000	0.000	0.000	0.000
137	A	498	ASP	-1	-0.821	-0.884	12.627	0.925	0.925	0.000	0.000	0.000	0.000
138	A	499	VAL	0	0.068	0.010	11.489	0.072	0.072	0.000	0.000	0.000	0.000
139	A	500	PRO	0	0.024	-0.007	8.323	0.151	0.151	0.000	0.000	0.000	0.000
140	A	501	ALA	0	0.035	0.025	10.038	0.200	0.200	0.000	0.000	0.000	0.000
141	A	502	PHE	0	0.031	0.005	12.755	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	503	ALA	0	-0.038	-0.006	9.951	-0.079	-0.079	0.000	0.000	0.000	0.000
143	A	504	CYS	0	-0.038	-0.011	8.942	0.240	0.240	0.000	0.000	0.000	0.000
144	A	505	LEU	0	-0.028	-0.013	11.231	-0.186	-0.186	0.000	0.000	0.000	0.000
145	A	506	SER	0	-0.002	-0.029	14.509	-0.077	-0.077	0.000	0.000	0.000	0.000
146	A	507	ALA	0	0.039	0.017	12.203	-0.103	-0.103	0.000	0.000	0.000	0.000
147	A	508	LEU	0	-0.024	-0.010	13.738	-0.108	-0.108	0.000	0.000	0.000	0.000
148	A	509	VAL	0	-0.036	0.005	15.982	-0.083	-0.083	0.000	0.000	0.000	0.000
149	A	510	LEU	0	-0.043	-0.023	16.241	-0.061	-0.061	0.000	0.000	0.000	0.000
150	A	511	ILE	0	-0.050	-0.031	13.583	-0.059	-0.059	0.000	0.000	0.000	0.000
151	A	512	THR	0	-0.018	-0.014	17.537	0.014	0.014	0.000	0.000	0.000	0.000
152	A	513	ASP	-1	-0.876	-0.938	20.354	0.208	0.208	0.000	0.000	0.000	0.000
153	A	514	ARG	1	0.854	0.934	22.362	-0.311	-0.311	0.000	0.000	0.000	0.000
154	A	515	HIS	0	0.000	-0.017	25.706	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	516	GLY	0	0.008	0.019	28.724	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	517	LEU	0	0.024	0.018	22.258	0.004	0.004	0.000	0.000	0.000	0.000
157	A	518	GLN	0	0.017	0.007	24.364	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	519	ASP	-1	-0.885	-0.932	21.657	0.093	0.093	0.000	0.000	0.000	0.000
159	A	520	PRO	0	0.010	-0.004	21.098	0.017	0.017	0.000	0.000	0.000	0.000
160	A	521	ARG	1	0.918	0.956	17.498	-0.079	-0.079	0.000	0.000	0.000	0.000
161	A	522	ARG	1	0.822	0.895	17.014	-0.134	-0.134	0.000	0.000	0.000	0.000
162	A	523	VAL	0	0.012	0.013	15.919	0.031	0.031	0.000	0.000	0.000	0.000
163	A	524	GLU	-1	-0.850	-0.917	16.471	0.224	0.224	0.000	0.000	0.000	0.000
164	A	525	GLU	-1	-0.843	-0.896	13.603	0.124	0.124	0.000	0.000	0.000	0.000
165	A	526	LEU	0	-0.051	-0.036	10.213	0.042	0.042	0.000	0.000	0.000	0.000
166	A	527	GLN	0	0.045	0.011	12.047	0.123	0.123	0.000	0.000	0.000	0.000
167	A	528	ASN	0	-0.023	-0.027	13.642	0.118	0.118	0.000	0.000	0.000	0.000
168	A	529	ARG	1	0.889	0.958	8.468	-0.207	-0.207	0.000	0.000	0.000	0.000
169	A	530	ILE	0	0.032	0.017	9.293	0.271	0.271	0.000	0.000	0.000	0.000
170	A	531	ALA	0	-0.001	0.006	10.447	0.162	0.162	0.000	0.000	0.000	0.000
171	A	532	SER	0	-0.023	-0.023	10.250	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	533	CYS	0	-0.015	0.002	6.435	0.316	0.316	0.000	0.000	0.000	0.000
173	A	534	LEU	0	-0.004	0.018	8.318	-0.072	-0.072	0.000	0.000	0.000	0.000
174	A	535	LYS	1	0.941	0.956	11.086	-0.362	-0.362	0.000	0.000	0.000	0.000
175	A	536	GLU	-1	-0.948	-0.982	8.040	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	537	HIS	0	-0.040	-0.029	8.253	-0.109	-0.109	0.000	0.000	0.000	0.000
177	A	538	MET	0	-0.027	-0.019	9.914	-0.169	-0.169	0.000	0.000	0.000	0.000
178	A	539	ALA	0	-0.095	-0.035	13.123	-0.089	-0.089	0.000	0.000	0.000	0.000
179	A	540	ALA	0	-0.033	-0.016	10.505	-0.088	-0.088	0.000	0.000	0.000	0.000
180	A	541	VAL	0	-0.051	-0.006	11.913	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	549	SER	0	0.035	0.006	20.953	0.004	0.004	0.000	0.000	0.000	0.000
182	A	550	CYS	0	0.022	0.003	18.576	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	551	LEU	0	0.100	0.059	15.537	0.010	0.010	0.000	0.000	0.000	0.000
184	A	552	SER	0	0.023	-0.007	18.425	0.015	0.015	0.000	0.000	0.000	0.000
185	A	553	ARG	1	0.916	0.960	21.871	-0.206	-0.206	0.000	0.000	0.000	0.000
186	A	554	LEU	0	0.037	0.021	16.332	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	555	LEU	0	0.018	-0.006	18.096	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	556	GLY	0	-0.024	-0.006	21.367	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	557	LYS	1	0.793	0.888	22.714	-0.274	-0.274	0.000	0.000	0.000	0.000
190	A	558	LEU	0	0.037	0.010	20.230	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	559	PRO	0	0.000	0.002	24.461	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	560	GLU	-1	-0.739	-0.837	27.692	0.224	0.224	0.000	0.000	0.000	0.000
193	A	561	LEU	0	0.003	0.013	22.877	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	562	ARG	1	0.858	0.897	24.578	-0.291	-0.291	0.000	0.000	0.000	0.000
195	A	563	THR	0	0.002	-0.007	28.867	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	564	LEU	0	-0.015	-0.007	28.826	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	565	CYS	0	-0.026	0.004	27.879	0.001	0.001	0.000	0.000	0.000	0.000
198	A	566	THR	0	0.005	0.010	30.594	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	567	GLN	0	0.012	-0.017	33.969	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	568	GLY	0	-0.006	-0.004	33.082	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	569	LEU	0	0.017	-0.007	32.482	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	570	GLN	0	-0.016	-0.002	35.346	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	571	ARG	1	0.812	0.906	37.528	-0.128	-0.128	0.000	0.000	0.000	0.000
204	A	572	ILE	0	0.026	0.011	33.316	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	573	PHE	0	-0.016	-0.003	37.857	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	574	CYS	0	-0.038	-0.032	40.533	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	575	LEU	0	-0.058	-0.017	38.691	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	576	LYS	1	0.847	0.920	40.044	-0.119	-0.119	0.000	0.000	0.000	0.000
209	A	577	LEU	0	-0.053	-0.031	42.410	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	578	GLU	-1	-0.845	-0.900	44.878	0.099	0.099	0.000	0.000	0.000	0.000
211	A	579	ASP	-1	-0.943	-0.960	45.178	0.090	0.090	0.000	0.000	0.000	0.000
212	A	580	LEU	0	-0.054	-0.021	45.428	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	581	VAL	0	-0.044	-0.031	41.746	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	582	PRO	0	0.042	0.024	42.356	0.002	0.002	0.000	0.000	0.000	0.000
215	A	583	PRO	0	-0.006	-0.010	38.626	0.005	0.005	0.000	0.000	0.000	0.000
216	A	584	PRO	0	0.007	0.022	34.391	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	585	PRO	0	0.080	0.009	33.272	0.003	0.003	0.000	0.000	0.000	0.000
218	A	586	ILE	0	-0.035	-0.010	28.499	0.000	0.000	0.000	0.000	0.000	0.000
219	A	587	VAL	0	0.020	0.019	32.426	0.005	0.005	0.000	0.000	0.000	0.000
220	A	588	ASP	-1	-0.829	-0.904	35.024	0.121	0.121	0.000	0.000	0.000	0.000
221	A	589	LYS	1	0.818	0.893	30.703	-0.174	-0.174	0.000	0.000	0.000	0.000
222	A	590	ILE	0	0.028	0.008	28.911	0.002	0.002	0.000	0.000	0.000	0.000
223	A	591	PHE	0	-0.024	-0.013	32.516	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	592	MET	0	-0.050	-0.046	35.816	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	593	ASP	-1	-0.945	-0.953	30.817	0.174	0.174	0.000	0.000	0.000	0.000
226	A	594	THR	0	-0.161	-0.063	34.001	-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:362:ASN)