FMO DATABASE

FMODB ID: QNVKY

Calculation Name: 1YJ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YJ8

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I5P5

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	363
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6002557.640704
FMO2-HF: Nuclear repulsion	5858265.282413
FMO2-HF: Total energy	-144292.358291
FMO2-MP2: Total energy	-144708.269307

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:10:TYR)

Summations of interaction energy for fragment #1(A:10:TYR)

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.
-59.015	-62.721	53.366	-23.936	-25.725	-0.121

Interaction energy analysis for fragmet #1(A:10:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.100 / q_NPA : -0.104

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	12	ASN	0	-0.006	-0.003	3.157	-2.894	0.323	-0.009	-1.584	-1.624	0.002
4	A	13	LEU	0	0.075	0.021	3.214	-1.078	-0.055	0.067	-0.426	-0.664	-0.004
5	A	14	PHE	0	0.036	0.012	5.612	0.156	0.156	0.000	0.000	0.000	0.000
6	A	15	ASP	-1	-0.857	-0.923	2.102	-0.892	0.518	3.209	-2.049	-2.571	-0.008
7	A	16	LYS	1	0.886	0.954	2.695	-11.559	-7.445	8.887	-3.911	-9.090	0.009
8	A	17	LEU	0	-0.038	-0.031	3.543	0.147	-1.450	0.068	2.313	-0.784	0.001
9	A	18	LYS	1	0.895	0.970	3.954	2.473	2.666	-0.001	-0.020	-0.172	0.000
10	A	19	ASP	-1	-0.838	-0.875	1.465	-43.931	-58.972	37.983	-16.544	-6.398	-0.107
11	A	20	GLY	0	-0.028	-0.009	4.331	1.120	1.247	-0.001	-0.030	-0.097	0.000
12	A	21	PRO	0	-0.017	0.004	7.061	0.284	0.284	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.036	-0.028	7.158	0.253	0.253	0.000	0.000	0.000	0.000
14	A	23	LYS	1	0.897	0.946	7.565	-0.551	-0.551	0.000	0.000	0.000	0.000
15	A	24	ILE	0	-0.016	-0.006	10.534	0.011	0.011	0.000	0.000	0.000	0.000
16	A	25	SER	0	-0.012	-0.034	13.731	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	26	ILE	0	-0.036	-0.005	15.372	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	27	LEU	0	0.026	0.016	17.149	0.001	0.001	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.016	0.005	20.401	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	29	SER	0	0.026	0.010	24.202	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	30	GLY	0	0.023	0.007	27.367	0.001	0.001	0.000	0.000	0.000	0.000
22	A	31	ASN	0	0.038	0.024	29.570	0.001	0.001	0.000	0.000	0.000	0.000
23	A	32	TRP	0	0.034	0.004	26.613	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	33	ALA	0	0.044	0.023	25.129	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	34	SER	0	-0.021	-0.010	25.462	0.000	0.000	0.000	0.000	0.000	0.000
26	A	35	ALA	0	0.025	0.028	27.557	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	36	ILE	0	0.006	0.010	22.722	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	37	SER	0	-0.042	-0.038	22.934	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	38	LYS	1	0.878	0.933	23.722	0.020	0.020	0.000	0.000	0.000	0.000
30	A	39	VAL	0	-0.032	0.016	23.175	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	40	VAL	0	0.045	0.004	18.765	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.007	0.005	20.425	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	42	THR	0	-0.013	-0.018	21.854	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	43	ASN	0	-0.024	-0.039	19.945	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.023	-0.008	17.330	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.845	0.944	17.854	0.066	0.066	0.000	0.000	0.000	0.000
37	A	46	ASN	0	-0.016	-0.023	20.203	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	47	ASN	0	-0.031	-0.003	17.066	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	48	TYR	0	0.036	0.016	13.134	0.022	0.022	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.018	-0.011	12.408	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	50	PHE	0	-0.061	-0.014	12.085	0.048	0.048	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.846	-0.920	11.059	0.022	0.022	0.000	0.000	0.000	0.000
43	A	52	ASN	0	0.014	-0.010	13.429	0.012	0.012	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.949	-0.959	15.565	0.032	0.032	0.000	0.000	0.000	0.000
45	A	54	VAL	0	-0.016	0.000	15.272	0.026	0.026	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.864	0.955	10.985	-0.201	-0.201	0.000	0.000	0.000	0.000
47	A	56	MET	0	-0.023	-0.020	17.373	0.003	0.003	0.000	0.000	0.000	0.000
48	A	57	TRP	0	-0.030	-0.005	19.689	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	58	ILE	0	-0.033	-0.022	21.338	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	59	ARG	1	0.960	0.971	25.096	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	60	ASP	-1	-0.867	-0.941	27.691	0.023	0.023	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.867	-0.893	29.780	0.018	0.018	0.000	0.000	0.000	0.000
53	A	62	PHE	0	0.067	0.031	32.634	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	63	VAL	0	-0.070	-0.029	35.012	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	64	ASN	0	-0.041	-0.039	36.954	0.000	0.000	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.007	0.001	39.203	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.924	-0.967	35.511	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	67	ARG	1	0.923	0.986	27.203	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	68	MET	0	-0.037	-0.021	29.719	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	69	VAL	0	0.056	0.006	25.336	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	70	ASP	-1	-0.825	-0.917	27.481	0.006	0.006	0.000	0.000	0.000	0.000
62	A	71	ILE	0	-0.045	-0.009	29.777	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	72	ILE	0	-0.021	-0.011	25.778	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	73	ASN	0	0.044	0.016	24.335	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	74	ASN	0	-0.054	-0.015	27.040	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	75	LYS	1	0.909	0.955	30.444	0.013	0.013	0.000	0.000	0.000	0.000
67	A	76	HIS	1	0.881	0.956	26.677	0.019	0.019	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.744	-0.883	29.860	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	78	ASN	0	0.042	0.029	29.079	0.002	0.002	0.000	0.000	0.000	0.000
70	A	79	THR	0	0.005	-0.010	31.919	0.001	0.001	0.000	0.000	0.000	0.000
71	A	80	LYS	1	0.900	0.959	34.183	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	81	TYR	0	-0.084	-0.083	32.025	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.061	-0.039	30.780	0.000	0.000	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.939	0.977	34.200	0.003	0.003	0.000	0.000	0.000	0.000
75	A	84	GLY	0	-0.037	-0.023	36.908	0.000	0.000	0.000	0.000	0.000	0.000
76	A	85	VAL	0	-0.010	0.000	32.145	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	86	PRO	0	-0.021	-0.008	32.558	0.002	0.002	0.000	0.000	0.000	0.000
78	A	87	LEU	0	-0.043	-0.021	27.171	0.000	0.000	0.000	0.000	0.000	0.000
79	A	88	PRO	0	0.020	0.017	24.428	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	89	HIS	0	0.021	-0.010	25.292	0.007	0.007	0.000	0.000	0.000	0.000
81	A	90	ASN	0	-0.108	-0.064	19.808	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	91	ILE	0	-0.019	0.006	20.157	0.011	0.011	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.020	0.017	19.354	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	93	ALA	0	-0.032	-0.014	20.532	0.011	0.011	0.000	0.000	0.000	0.000
85	A	94	HIS	0	0.044	0.012	18.668	0.000	0.000	0.000	0.000	0.000	0.000
86	A	95	SER	0	0.041	0.010	22.144	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	96	ASP	-1	-0.895	-0.929	20.234	0.063	0.063	0.000	0.000	0.000	0.000
88	A	97	LEU	0	0.011	-0.004	18.411	0.004	0.004	0.000	0.000	0.000	0.000
89	A	98	ALA	0	0.056	0.031	16.233	0.008	0.008	0.000	0.000	0.000	0.000
90	A	99	SER	0	-0.013	-0.019	14.992	0.019	0.019	0.000	0.000	0.000	0.000
91	A	100	VAL	0	-0.053	-0.022	15.632	0.003	0.003	0.000	0.000	0.000	0.000
92	A	101	ILE	0	0.017	0.007	12.456	0.020	0.020	0.000	0.000	0.000	0.000
93	A	102	ASN	0	0.052	0.048	10.740	0.005	0.005	0.000	0.000	0.000	0.000
94	A	103	ASP	-1	-0.900	-0.957	6.766	0.447	0.447	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.057	-0.016	7.724	0.147	0.147	0.000	0.000	0.000	0.000
96	A	105	ASP	-1	-0.776	-0.862	5.595	1.527	1.527	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.029	-0.020	7.971	-0.142	-0.142	0.000	0.000	0.000	0.000
98	A	107	LEU	0	0.017	0.010	11.601	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	108	ILE	0	0.005	-0.006	14.113	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	109	PHE	0	0.016	-0.003	15.650	0.001	0.001	0.000	0.000	0.000	0.000
101	A	110	ILE	0	-0.029	-0.011	20.104	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	111	VAL	0	0.031	0.013	22.645	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	112	PRO	0	0.030	0.013	25.100	0.000	0.000	0.000	0.000	0.000	0.000
104	A	113	CYS	0	0.017	0.001	27.696	0.001	0.001	0.000	0.000	0.000	0.000
105	A	114	GLN	0	-0.018	-0.013	28.685	0.002	0.002	0.000	0.000	0.000	0.000
106	A	115	TYR	0	-0.015	-0.021	27.921	0.000	0.000	0.000	0.000	0.000	0.000
107	A	116	LEU	0	0.014	0.013	22.190	0.002	0.002	0.000	0.000	0.000	0.000
108	A	117	GLU	-1	-0.883	-0.951	24.123	0.057	0.057	0.000	0.000	0.000	0.000
109	A	118	SER	0	0.025	0.012	25.044	0.002	0.002	0.000	0.000	0.000	0.000
110	A	119	VAL	0	-0.016	0.019	20.862	0.003	0.003	0.000	0.000	0.000	0.000
111	A	120	LEU	0	0.012	0.000	19.035	0.003	0.003	0.000	0.000	0.000	0.000
112	A	121	ALA	0	-0.015	-0.016	20.451	0.005	0.005	0.000	0.000	0.000	0.000
113	A	122	SER	0	0.003	-0.022	22.138	0.003	0.003	0.000	0.000	0.000	0.000
114	A	123	ILE	0	-0.040	-0.014	15.848	0.003	0.003	0.000	0.000	0.000	0.000
115	A	124	LYS	1	0.899	0.963	17.456	-0.101	-0.101	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.990	-0.993	19.009	0.084	0.084	0.000	0.000	0.000	0.000
117	A	126	SER	0	0.032	0.003	19.714	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.905	-0.926	12.424	0.206	0.206	0.000	0.000	0.000	0.000
119	A	128	SER	0	-0.082	-0.052	14.561	0.007	0.007	0.000	0.000	0.000	0.000
120	A	129	ILE	0	-0.017	-0.014	14.727	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.958	0.989	7.714	-0.252	-0.252	0.000	0.000	0.000	0.000
122	A	131	ILE	0	0.000	-0.002	9.774	0.009	0.009	0.000	0.000	0.000	0.000
123	A	132	ALA	0	-0.006	0.000	4.508	-0.092	-0.022	-0.001	-0.006	-0.063	0.000
124	A	133	SER	0	0.026	-0.004	4.447	-0.156	-0.020	-0.001	-0.013	-0.121	0.000
125	A	134	HIS	0	-0.086	-0.063	2.473	-4.544	-2.042	3.166	-1.651	-4.017	-0.014
126	A	135	ALA	0	-0.005	0.007	4.478	0.254	0.394	-0.001	-0.015	-0.124	0.000
127	A	136	LYS	1	0.912	0.967	7.377	0.083	0.083	0.000	0.000	0.000	0.000
128	A	137	ALA	0	0.023	0.013	10.474	0.032	0.032	0.000	0.000	0.000	0.000
129	A	138	ILE	0	-0.024	0.000	13.996	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	139	SER	0	0.019	0.017	17.474	0.004	0.004	0.000	0.000	0.000	0.000
131	A	140	LEU	0	0.026	-0.007	20.950	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	141	THR	0	-0.073	-0.019	23.725	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	142	LYS	1	0.850	0.953	26.454	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	143	GLY	0	-0.018	-0.029	29.287	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	144	PHE	0	-0.031	-0.010	28.776	0.001	0.001	0.000	0.000	0.000	0.000
136	A	145	ILE	0	0.049	0.030	26.223	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	146	VAL	0	0.005	0.013	29.447	0.001	0.001	0.000	0.000	0.000	0.000
138	A	147	LYS	1	0.944	0.965	27.892	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	148	LYS	1	0.927	0.957	31.613	-0.060	-0.060	0.000	0.000	0.000	0.000
140	A	149	ASN	0	0.001	-0.004	34.867	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	150	GLN	0	-0.058	-0.032	32.978	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	151	MET	0	-0.014	-0.004	31.770	0.000	0.000	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.940	0.961	26.979	-0.054	-0.054	0.000	0.000	0.000	0.000
144	A	153	LEU	0	0.020	0.022	25.824	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	154	CYS	0	0.015	0.000	23.631	0.003	0.003	0.000	0.000	0.000	0.000
146	A	155	SER	0	-0.010	-0.031	20.014	0.004	0.004	0.000	0.000	0.000	0.000
147	A	156	ASN	0	0.039	0.007	19.722	0.001	0.001	0.000	0.000	0.000	0.000
148	A	157	TYR	0	0.022	0.007	20.988	0.005	0.005	0.000	0.000	0.000	0.000
149	A	158	ILE	0	-0.011	-0.023	16.924	0.004	0.004	0.000	0.000	0.000	0.000
150	A	159	SER	0	-0.061	-0.036	16.342	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	160	ASP	-1	-0.949	-0.949	16.743	0.082	0.082	0.000	0.000	0.000	0.000
152	A	161	PHE	0	-0.101	-0.039	19.016	0.007	0.007	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.041	-0.025	14.575	0.007	0.007	0.000	0.000	0.000	0.000
154	A	163	ASN	0	0.019	0.009	12.990	0.005	0.005	0.000	0.000	0.000	0.000
155	A	164	ILE	0	-0.021	-0.007	9.509	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	165	PRO	0	0.012	0.007	10.577	0.017	0.017	0.000	0.000	0.000	0.000
157	A	166	CYS	0	-0.035	0.008	13.478	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	167	SER	0	-0.026	-0.005	15.917	0.000	0.000	0.000	0.000	0.000	0.000
159	A	168	ALA	0	0.016	0.001	18.008	0.003	0.003	0.000	0.000	0.000	0.000
160	A	169	LEU	0	0.016	0.021	21.381	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	170	SER	0	-0.026	-0.029	23.305	0.002	0.002	0.000	0.000	0.000	0.000
162	A	171	GLY	0	0.077	0.021	27.093	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.029	0.043	29.797	0.002	0.002	0.000	0.000	0.000	0.000
164	A	173	ASN	0	-0.083	-0.054	28.966	0.000	0.000	0.000	0.000	0.000	0.000
165	A	174	ILE	0	0.031	0.016	32.397	0.003	0.003	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.033	-0.030	31.929	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	176	MET	0	0.013	0.006	32.931	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	177	ASP	-1	-0.828	-0.902	35.514	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	178	VAL	0	-0.011	-0.004	28.900	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.015	-0.017	31.570	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	180	MET	0	-0.064	-0.043	32.555	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	181	GLU	-1	-0.906	-0.939	32.237	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	182	ASN	0	-0.017	-0.006	33.978	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	183	PHE	0	-0.033	-0.025	32.490	0.000	0.000	0.000	0.000	0.000	0.000
175	A	184	SER	0	-0.024	0.000	31.338	0.004	0.004	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.925	-0.957	29.688	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	186	ALA	0	-0.022	-0.016	26.070	0.004	0.004	0.000	0.000	0.000	0.000
178	A	187	THR	0	0.010	0.000	25.744	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	188	ILE	0	0.002	-0.009	19.057	0.004	0.004	0.000	0.000	0.000	0.000
180	A	189	GLY	0	0.017	0.003	22.207	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	190	GLY	0	0.024	-0.015	18.311	0.002	0.002	0.000	0.000	0.000	0.000
182	A	191	ASN	0	-0.023	-0.011	18.211	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	192	ASP	-1	-0.842	-0.918	11.605	0.017	0.017	0.000	0.000	0.000	0.000
184	A	193	LYS	1	0.957	0.959	15.154	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.883	-0.946	10.514	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	195	SER	0	-0.031	-0.012	11.831	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	196	LEU	0	-0.050	-0.014	12.715	0.000	0.000	0.000	0.000	0.000	0.000
188	A	197	VAL	0	-0.013	-0.003	13.703	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	198	ILE	0	0.012	0.014	10.712	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	199	TRP	0	0.071	0.012	13.465	0.003	0.003	0.000	0.000	0.000	0.000
191	A	200	GLN	0	-0.022	-0.018	16.230	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	201	ARG	1	0.916	0.961	16.511	0.084	0.084	0.000	0.000	0.000	0.000
193	A	202	VAL	0	0.002	0.016	15.141	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	203	PHE	0	-0.001	-0.013	18.040	0.001	0.001	0.000	0.000	0.000	0.000
195	A	204	ASP	-1	-0.816	-0.885	21.484	-0.042	-0.042	0.000	0.000	0.000	0.000
196	A	205	LEU	0	0.005	0.020	23.620	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	206	PRO	0	-0.016	-0.020	26.502	0.003	0.003	0.000	0.000	0.000	0.000
198	A	207	TYR	0	0.014	0.015	28.629	0.001	0.001	0.000	0.000	0.000	0.000
199	A	208	PHE	0	-0.021	-0.017	24.449	0.006	0.006	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.874	0.930	26.585	0.039	0.039	0.000	0.000	0.000	0.000
201	A	210	ILE	0	0.004	0.006	21.935	0.005	0.005	0.000	0.000	0.000	0.000
202	A	211	ASN	0	0.000	0.011	25.043	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	212	CYS	0	-0.049	-0.029	19.909	0.004	0.004	0.000	0.000	0.000	0.000
204	A	213	VAL	0	0.012	0.016	22.845	0.000	0.000	0.000	0.000	0.000	0.000
205	A	214	ASN	0	-0.005	-0.028	21.323	0.000	0.000	0.000	0.000	0.000	0.000
206	A	215	GLU	-1	-0.806	-0.892	21.925	0.052	0.052	0.000	0.000	0.000	0.000
207	A	216	THR	0	0.010	0.010	20.612	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	217	ILE	0	0.030	0.016	23.672	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	218	GLU	-1	-0.798	-0.898	26.958	0.028	0.028	0.000	0.000	0.000	0.000
210	A	219	VAL	0	0.051	0.008	25.092	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	220	GLU	-1	-0.809	-0.898	24.055	0.036	0.036	0.000	0.000	0.000	0.000
212	A	221	ILE	0	-0.005	0.010	27.893	0.000	0.000	0.000	0.000	0.000	0.000
213	A	222	CYS	0	-0.036	-0.009	31.163	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	223	GLY	0	-0.002	-0.008	30.491	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	224	ALA	0	-0.018	-0.005	31.247	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	225	LEU	0	0.026	-0.015	32.854	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	226	LYS	1	0.844	0.954	33.130	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	227	ASN	0	-0.041	-0.013	34.754	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	228	ILE	0	-0.004	0.009	38.678	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	229	ILE	0	0.027	0.021	39.214	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	230	THR	0	-0.028	-0.023	40.082	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	231	LEU	0	-0.020	-0.002	42.627	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	232	ALA	0	0.010	0.003	44.647	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	233	CYS	0	-0.048	-0.023	44.863	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.066	0.030	46.786	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	235	PHE	0	0.000	-0.011	48.555	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	236	CYS	0	-0.043	-0.013	50.238	0.000	0.000	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.852	-0.927	49.557	0.005	0.005	0.000	0.000	0.000	0.000
229	A	238	GLY	0	-0.037	-0.029	52.582	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	LEU	0	-0.049	-0.025	54.365	0.000	0.000	0.000	0.000	0.000	0.000
231	A	240	ASN	0	-0.054	-0.022	56.182	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	LEU	0	-0.025	-0.003	53.747	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	PRO	0	0.056	0.031	55.606	0.000	0.000	0.000	0.000	0.000	0.000
234	A	243	THR	0	0.072	0.012	51.586	0.001	0.001	0.000	0.000	0.000	0.000
235	A	244	ASN	0	0.011	0.017	52.506	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	SER	0	0.020	0.007	53.309	0.000	0.000	0.000	0.000	0.000	0.000
237	A	246	LYS	1	0.927	0.965	47.881	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	247	SER	0	-0.004	-0.019	48.421	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.027	0.001	48.256	0.001	0.001	0.000	0.000	0.000	0.000
240	A	249	ILE	0	0.019	0.027	47.705	0.001	0.001	0.000	0.000	0.000	0.000
241	A	250	ILE	0	0.030	0.011	43.451	0.001	0.001	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.959	0.991	44.067	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	252	ASN	0	-0.081	-0.070	44.370	0.001	0.001	0.000	0.000	0.000	0.000
244	A	253	GLY	0	0.075	0.027	43.627	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	ILE	0	-0.003	-0.007	39.136	0.001	0.001	0.000	0.000	0.000	0.000
246	A	255	ASN	0	-0.007	-0.018	39.826	0.001	0.001	0.000	0.000	0.000	0.000
247	A	256	GLU	-1	-0.746	-0.877	41.290	0.020	0.020	0.000	0.000	0.000	0.000
248	A	257	MET	0	-0.025	-0.006	35.990	0.002	0.002	0.000	0.000	0.000	0.000
249	A	258	ILE	0	-0.005	0.007	36.538	0.002	0.002	0.000	0.000	0.000	0.000
250	A	259	LEU	0	-0.026	0.000	36.962	0.002	0.002	0.000	0.000	0.000	0.000
251	A	260	PHE	0	0.028	0.000	34.351	0.002	0.002	0.000	0.000	0.000	0.000
252	A	261	GLY	0	0.028	-0.001	33.855	0.002	0.002	0.000	0.000	0.000	0.000
253	A	262	LYS	1	0.831	0.911	33.850	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	263	VAL	0	-0.016	-0.005	35.664	0.002	0.002	0.000	0.000	0.000	0.000
255	A	264	PHE	0	-0.060	-0.030	34.877	0.002	0.002	0.000	0.000	0.000	0.000
256	A	265	PHE	0	-0.044	-0.028	29.074	0.003	0.003	0.000	0.000	0.000	0.000
257	A	266	GLN	0	-0.009	0.003	30.675	0.001	0.001	0.000	0.000	0.000	0.000
258	A	267	LYS	1	0.858	0.937	26.429	-0.042	-0.042	0.000	0.000	0.000	0.000
259	A	268	PHE	0	-0.017	-0.027	31.996	0.000	0.000	0.000	0.000	0.000	0.000
260	A	269	ASN	0	0.009	0.002	29.901	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	270	GLU	-1	-0.785	-0.903	32.652	0.019	0.019	0.000	0.000	0.000	0.000
262	A	271	ASN	0	0.000	-0.002	32.778	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	272	ILE	0	0.003	0.013	28.220	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	273	LEU	0	-0.048	-0.032	31.729	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	274	LEU	0	-0.025	-0.016	34.202	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	275	GLU	-1	-0.854	-0.908	28.387	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	276	SER	0	0.052	0.032	29.878	0.002	0.002	0.000	0.000	0.000	0.000
268	A	277	CYS	0	-0.030	-0.016	28.695	0.001	0.001	0.000	0.000	0.000	0.000
269	A	278	GLY	0	0.014	0.010	30.836	0.002	0.002	0.000	0.000	0.000	0.000
270	A	279	PHE	0	-0.004	-0.014	33.850	0.000	0.000	0.000	0.000	0.000	0.000
271	A	280	ALA	0	0.046	0.025	34.718	0.000	0.000	0.000	0.000	0.000	0.000
272	A	281	ASP	-1	-0.722	-0.877	32.752	0.008	0.008	0.000	0.000	0.000	0.000
273	A	282	ILE	0	-0.055	-0.004	35.335	0.001	0.001	0.000	0.000	0.000	0.000
274	A	283	ILE	0	-0.017	-0.020	38.281	0.000	0.000	0.000	0.000	0.000	0.000
275	A	284	THR	0	0.007	0.001	36.672	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	285	SER	0	-0.066	-0.049	36.810	0.000	0.000	0.000	0.000	0.000	0.000
277	A	286	PHE	0	-0.052	-0.027	39.194	0.000	0.000	0.000	0.000	0.000	0.000
278	A	287	LEU	0	-0.060	-0.014	42.461	0.000	0.000	0.000	0.000	0.000	0.000
279	A	288	ALA	0	0.045	0.034	40.256	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	289	GLY	0	-0.004	0.009	41.179	0.001	0.001	0.000	0.000	0.000	0.000
281	A	290	ARG	1	0.927	0.948	41.831	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	291	ASN	0	0.061	0.015	39.241	0.001	0.001	0.000	0.000	0.000	0.000
283	A	292	ALA	0	0.089	0.054	43.204	0.001	0.001	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.982	0.983	45.658	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	294	CYS	0	-0.009	0.008	45.130	0.000	0.000	0.000	0.000	0.000	0.000
286	A	295	SER	0	0.047	0.023	45.417	0.001	0.001	0.000	0.000	0.000	0.000
287	A	296	ALA	0	-0.026	-0.007	48.074	0.000	0.000	0.000	0.000	0.000	0.000
288	A	297	GLU	-1	-0.882	-0.954	50.928	0.006	0.006	0.000	0.000	0.000	0.000
289	A	298	PHE	0	0.014	0.002	50.032	0.000	0.000	0.000	0.000	0.000	0.000
290	A	299	ILE	0	-0.019	0.001	52.069	0.000	0.000	0.000	0.000	0.000	0.000
291	A	300	LYS	1	0.856	0.941	53.995	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	301	SER	0	-0.051	-0.024	55.348	0.000	0.000	0.000	0.000	0.000	0.000
293	A	302	THR	0	-0.066	-0.038	56.121	0.000	0.000	0.000	0.000	0.000	0.000
294	A	303	PRO	0	0.061	0.039	55.423	0.000	0.000	0.000	0.000	0.000	0.000
295	A	304	LYS	1	0.865	0.935	57.146	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	305	LYS	1	0.906	0.955	53.812	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	306	THR	0	0.049	0.032	50.735	0.000	0.000	0.000	0.000	0.000	0.000
298	A	307	TRP	0	0.012	-0.026	46.345	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	308	GLU	-1	-0.934	-0.957	46.323	0.017	0.017	0.000	0.000	0.000	0.000
300	A	309	GLU	-1	-0.905	-0.948	47.624	0.010	0.010	0.000	0.000	0.000	0.000
301	A	310	LEU	0	0.013	0.007	48.959	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	311	GLU	-1	-0.852	-0.935	43.430	0.017	0.017	0.000	0.000	0.000	0.000
303	A	312	ASN	0	0.017	0.007	45.464	0.000	0.000	0.000	0.000	0.000	0.000
304	A	313	GLU	-1	-0.848	-0.917	47.174	0.007	0.007	0.000	0.000	0.000	0.000
305	A	314	ILE	0	-0.053	-0.029	46.570	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.077	-0.047	41.835	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	316	LYS	1	0.796	0.903	42.626	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	317	GLY	0	0.054	0.036	43.088	0.000	0.000	0.000	0.000	0.000	0.000
309	A	318	GLN	0	-0.041	0.001	36.632	0.002	0.002	0.000	0.000	0.000	0.000
310	A	319	LYS	1	0.963	0.975	38.479	-0.022	-0.022	0.000	0.000	0.000	0.000
311	A	320	LEU	0	-0.041	-0.015	39.186	0.000	0.000	0.000	0.000	0.000	0.000
312	A	321	GLN	0	0.019	0.009	32.495	0.001	0.001	0.000	0.000	0.000	0.000
313	A	322	GLY	0	0.016	0.003	37.842	0.001	0.001	0.000	0.000	0.000	0.000
314	A	323	THR	0	0.065	0.034	40.161	0.001	0.001	0.000	0.000	0.000	0.000
315	A	324	VAL	0	-0.003	-0.004	36.784	0.001	0.001	0.000	0.000	0.000	0.000
316	A	325	THR	0	-0.012	-0.039	35.502	0.002	0.002	0.000	0.000	0.000	0.000
317	A	326	LEU	0	0.028	0.020	37.759	0.001	0.001	0.000	0.000	0.000	0.000
318	A	327	LYS	1	0.968	1.004	40.576	-0.029	-0.029	0.000	0.000	0.000	0.000
319	A	328	TYR	0	-0.047	-0.042	36.745	0.001	0.001	0.000	0.000	0.000	0.000
320	A	329	VAL	0	0.023	0.018	37.120	0.001	0.001	0.000	0.000	0.000	0.000
321	A	330	TYR	0	0.037	0.011	39.070	0.001	0.001	0.000	0.000	0.000	0.000
322	A	331	HIS	0	-0.024	0.000	39.447	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	332	MET	0	0.002	0.014	34.367	0.001	0.001	0.000	0.000	0.000	0.000
324	A	333	ILE	0	0.023	0.014	39.879	0.001	0.001	0.000	0.000	0.000	0.000
325	A	334	LYS	1	0.925	0.957	42.539	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	335	GLU	-1	-0.888	-0.921	39.133	0.040	0.040	0.000	0.000	0.000	0.000
327	A	336	LYS	1	0.883	0.949	38.476	-0.041	-0.041	0.000	0.000	0.000	0.000
328	A	337	ASN	0	-0.058	-0.023	43.597	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	338	MET	0	0.065	0.032	41.705	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	339	THR	0	0.002	-0.007	46.317	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	340	ASN	0	-0.046	-0.024	48.004	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	341	GLU	-1	-0.893	-0.948	45.892	0.023	0.023	0.000	0.000	0.000	0.000
333	A	342	PHE	0	-0.061	-0.021	40.808	0.000	0.000	0.000	0.000	0.000	0.000
334	A	343	PRO	0	0.038	0.027	46.235	0.000	0.000	0.000	0.000	0.000	0.000
335	A	344	LEU	0	-0.005	-0.005	45.449	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	345	PHE	0	-0.007	-0.022	40.301	0.000	0.000	0.000	0.000	0.000	0.000
337	A	346	THR	0	-0.003	-0.006	45.510	0.001	0.001	0.000	0.000	0.000	0.000
338	A	347	VAL	0	-0.016	-0.004	48.187	0.000	0.000	0.000	0.000	0.000	0.000
339	A	348	LEU	0	0.000	0.001	45.409	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	349	HIS	0	-0.050	-0.013	44.654	0.001	0.001	0.000	0.000	0.000	0.000
341	A	350	LYS	1	0.948	0.969	47.661	-0.019	-0.019	0.000	0.000	0.000	0.000
342	A	351	ILE	0	-0.031	-0.006	51.225	0.000	0.000	0.000	0.000	0.000	0.000
343	A	352	SER	0	-0.055	-0.031	47.443	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	353	PHE	0	-0.060	-0.048	44.126	0.000	0.000	0.000	0.000	0.000	0.000
345	A	354	GLU	-1	-0.926	-0.957	49.814	0.021	0.021	0.000	0.000	0.000	0.000
346	A	355	ASN	0	-0.046	-0.016	52.904	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	356	GLU	-1	-0.849	-0.883	54.413	0.015	0.015	0.000	0.000	0.000	0.000
348	A	357	ASP	-1	-0.797	-0.901	55.994	0.010	0.010	0.000	0.000	0.000	0.000
349	A	358	PRO	0	0.059	0.022	55.392	0.000	0.000	0.000	0.000	0.000	0.000
350	A	359	SER	0	-0.084	-0.046	56.304	0.000	0.000	0.000	0.000	0.000	0.000
351	A	360	SER	0	-0.065	-0.080	56.048	0.000	0.000	0.000	0.000	0.000	0.000
352	A	361	LEU	0	0.016	0.037	50.773	0.000	0.000	0.000	0.000	0.000	0.000
353	A	362	LEU	0	0.016	-0.006	54.368	0.000	0.000	0.000	0.000	0.000	0.000
354	A	363	LYS	1	0.953	0.977	56.612	-0.011	-0.011	0.000	0.000	0.000	0.000
355	A	364	THR	0	-0.044	-0.024	52.174	0.000	0.000	0.000	0.000	0.000	0.000
356	A	365	PHE	0	-0.053	-0.041	49.534	0.000	0.000	0.000	0.000	0.000	0.000
357	A	366	MET	0	-0.061	-0.009	55.426	0.000	0.000	0.000	0.000	0.000	0.000
358	A	367	ASN	0	-0.008	-0.005	56.407	0.000	0.000	0.000	0.000	0.000	0.000
359	A	368	ASN	0	0.027	0.005	60.528	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	369	LYS	1	0.930	0.978	56.293	-0.015	-0.015	0.000	0.000	0.000	0.000
361	A	370	ILE	0	0.054	0.027	58.283	0.000	0.000	0.000	0.000	0.000	0.000
362	A	371	ASN	0	-0.007	-0.005	50.896	0.001	0.001	0.000	0.000	0.000	0.000
363	A	372	GLN	0	-0.027	-0.001	51.255	-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:10:TYR)