FMO DATABASE

FMODB ID: K9GQ3

Calculation Name: 1OYZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OYZ

Chain ID: A

ChEMBL ID:

UniProt ID: P0ADK6

Base Structure: X-ray

Registration Date: 2023-06-22

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3620000.710859
FMO2-HF: Nuclear repulsion	3509147.231466
FMO2-HF: Total energy	-110853.479393
FMO2-MP2: Total energy	-111175.054789

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:5:TYR)

Summations of interaction energy for fragment #1(A:5: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.
-5.581	-3.788	-0.009	-0.82	-0.963	0.002

Interaction energy analysis for fragmet #1(A:5:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.022

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	7	LYS	1	0.964	0.984	3.575	-3.257	-1.464	-0.009	-0.820	-0.963	0.002
4	A	8	ARG	1	0.973	0.979	6.492	-0.919	-0.919	0.000	0.000	0.000	0.000
5	A	9	LYS	1	0.961	0.985	9.842	-0.666	-0.666	0.000	0.000	0.000	0.000
6	A	10	ALA	0	0.031	0.018	12.943	0.005	0.005	0.000	0.000	0.000	0.000
7	A	11	SER	0	0.034	0.008	16.513	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	12	LYS	1	1.011	0.988	15.997	-0.350	-0.350	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.862	-0.923	20.550	0.214	0.214	0.000	0.000	0.000	0.000
10	A	14	TYR	0	-0.041	-0.017	21.039	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.038	0.016	23.265	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.048	0.025	25.335	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	17	TYR	0	0.042	0.016	25.166	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	18	ASN	0	0.027	-0.008	23.907	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	19	GLN	0	-0.058	-0.029	28.044	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	20	CYS	0	0.020	0.016	31.100	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.901	0.951	26.451	-0.172	-0.172	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.875	0.937	29.845	-0.119	-0.119	0.000	0.000	0.000	0.000
19	A	23	LEU	0	0.000	0.031	34.615	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	24	ASN	0	0.021	-0.009	37.305	0.004	0.004	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.815	-0.911	39.220	0.103	0.103	0.000	0.000	0.000	0.000
22	A	26	ASP	-1	-0.836	-0.899	40.861	0.076	0.076	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.868	-0.933	40.427	0.080	0.080	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.056	-0.022	35.222	0.003	0.003	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.034	-0.009	38.927	0.004	0.004	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.926	0.980	41.534	-0.076	-0.076	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.024	-0.019	35.767	0.001	0.001	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.035	-0.009	36.880	0.006	0.006	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.816	-0.873	38.969	0.091	0.091	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.839	-0.907	37.463	0.095	0.095	0.000	0.000	0.000	0.000
31	A	35	HIS	0	0.064	0.015	38.940	0.005	0.005	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.063	-0.029	31.883	0.010	0.010	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.076	0.004	31.688	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.035	0.031	26.987	0.002	0.002	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.880	0.936	30.536	-0.095	-0.095	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.899	0.985	33.241	-0.118	-0.118	0.000	0.000	0.000	0.000
37	A	41	ILE	0	0.038	0.018	28.609	0.001	0.001	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.030	-0.027	29.236	0.009	0.009	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.010	-0.006	30.462	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	ALA	0	0.076	0.034	33.178	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.905	0.967	24.359	-0.220	-0.220	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.065	-0.028	30.604	0.004	0.004	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.029	0.010	31.937	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	48	GLN	0	-0.076	-0.031	30.413	0.004	0.004	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.077	-0.032	28.044	0.002	0.002	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.762	0.861	31.239	-0.113	-0.113	0.000	0.000	0.000	0.000
47	A	51	GLY	0	-0.001	-0.003	34.313	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.071	0.038	36.873	0.001	0.001	0.000	0.000	0.000	0.000
49	A	53	GLN	0	-0.026	-0.028	40.177	0.000	0.000	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.852	-0.920	43.523	0.080	0.080	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.022	0.003	39.211	0.000	0.000	0.000	0.000	0.000	0.000
52	A	56	VAL	0	-0.038	-0.022	39.868	0.002	0.002	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.848	0.912	41.822	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.042	0.045	42.080	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.012	0.006	40.229	0.000	0.000	0.000	0.000	0.000	0.000
56	A	60	ILE	0	0.026	0.005	42.071	0.001	0.001	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.842	-0.908	44.659	0.076	0.076	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.002	-0.006	41.298	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	63	CYS	0	-0.085	-0.045	42.269	0.002	0.002	0.000	0.000	0.000	0.000
60	A	64	SER	0	-0.055	-0.035	44.217	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.818	-0.884	45.638	0.076	0.076	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.996	0.999	47.071	-0.063	-0.063	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.015	-0.022	43.219	0.003	0.003	0.000	0.000	0.000	0.000
64	A	68	TYR	0	0.056	0.008	38.887	0.003	0.003	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.000	0.008	38.246	0.005	0.005	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.784	0.851	39.364	-0.078	-0.078	0.000	0.000	0.000	0.000
67	A	71	ARG	1	0.741	0.847	41.045	-0.088	-0.088	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.903	-0.925	35.516	0.144	0.144	0.000	0.000	0.000	0.000
69	A	73	ILE	0	0.043	0.008	34.687	0.007	0.007	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.022	0.013	37.065	0.004	0.004	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.071	0.018	37.906	0.002	0.002	0.000	0.000	0.000	0.000
72	A	76	PHE	0	0.013	0.026	29.326	0.006	0.006	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.038	-0.011	33.936	0.008	0.008	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.021	-0.012	35.257	0.005	0.005	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.034	0.034	33.816	0.000	0.000	0.000	0.000	0.000	0.000
76	A	80	GLN	0	-0.095	-0.075	27.922	0.009	0.009	0.000	0.000	0.000	0.000
77	A	81	ILE	0	0.016	0.059	32.411	0.002	0.002	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.960	0.981	32.160	-0.145	-0.145	0.000	0.000	0.000	0.000
79	A	83	ILE	0	0.030	0.015	36.113	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	84	CYS	0	-0.022	-0.006	39.691	0.002	0.002	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.949	0.935	38.592	-0.117	-0.117	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.973	0.978	43.181	-0.083	-0.083	0.000	0.000	0.000	0.000
83	A	87	CYS	0	0.002	0.006	44.193	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.802	-0.870	38.431	0.126	0.126	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.765	-0.861	42.291	0.103	0.103	0.000	0.000	0.000	0.000
86	A	90	ASN	0	-0.025	-0.012	44.500	0.001	0.001	0.000	0.000	0.000	0.000
87	A	91	VAL	0	0.031	0.021	39.974	0.000	0.000	0.000	0.000	0.000	0.000
88	A	92	PHE	0	0.018	0.017	38.068	0.002	0.002	0.000	0.000	0.000	0.000
89	A	93	ASN	0	-0.011	-0.025	41.714	0.002	0.002	0.000	0.000	0.000	0.000
90	A	94	ILE	0	-0.007	0.008	43.177	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	LEU	0	0.010	-0.007	37.644	0.000	0.000	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.017	-0.017	40.979	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	97	ASN	0	-0.002	0.010	42.106	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	98	MET	0	0.007	0.014	41.493	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.020	-0.015	39.065	0.000	0.000	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.042	-0.018	40.550	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	ASN	0	-0.038	-0.029	43.545	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	102	ASP	-1	-0.765	-0.833	42.482	0.094	0.094	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.981	0.976	43.982	-0.071	-0.071	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.047	-0.011	40.836	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	ALA	0	0.052	0.013	38.542	0.003	0.003	0.000	0.000	0.000	0.000
102	A	106	CYS	0	-0.064	-0.031	36.145	0.006	0.006	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.048	0.030	36.310	0.006	0.006	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.787	0.876	37.967	-0.102	-0.102	0.000	0.000	0.000	0.000
105	A	109	ALA	0	0.010	-0.001	33.389	0.003	0.003	0.000	0.000	0.000	0.000
106	A	110	THR	0	0.030	-0.007	33.237	0.010	0.010	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.005	0.006	34.323	0.005	0.005	0.000	0.000	0.000	0.000
108	A	112	ILE	0	0.020	0.018	33.800	0.001	0.001	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.903	-0.944	29.725	0.206	0.206	0.000	0.000	0.000	0.000
110	A	114	SER	0	-0.047	-0.056	31.996	0.011	0.011	0.000	0.000	0.000	0.000
111	A	115	THR	0	-0.105	-0.049	34.090	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.067	0.034	31.241	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	GLN	0	-0.017	-0.009	27.518	0.007	0.007	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.802	0.881	31.636	-0.140	-0.140	0.000	0.000	0.000	0.000
115	A	119	CYS	0	0.035	0.037	34.164	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.973	0.996	24.551	-0.282	-0.282	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.770	0.894	30.367	-0.184	-0.184	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.045	-0.030	32.592	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	123	PRO	0	0.083	0.033	33.802	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	124	ILE	0	0.008	0.035	36.391	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	125	TYR	0	-0.081	-0.068	38.048	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	126	SER	0	0.023	-0.016	36.874	0.003	0.003	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.051	0.029	38.462	0.001	0.001	0.000	0.000	0.000	0.000
124	A	128	LYS	1	0.925	0.953	41.757	-0.102	-0.102	0.000	0.000	0.000	0.000
125	A	129	ILE	0	-0.004	0.008	35.309	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.025	0.021	37.992	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-0.904	-0.948	39.611	0.095	0.095	0.000	0.000	0.000	0.000
128	A	132	GLN	0	0.009	0.003	37.514	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	133	SER	0	0.004	-0.021	36.837	0.002	0.002	0.000	0.000	0.000	0.000
130	A	134	GLN	0	-0.007	-0.009	38.726	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	ILE	0	0.023	0.022	41.616	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	136	THR	0	0.022	0.003	37.463	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.010	0.009	36.944	0.003	0.003	0.000	0.000	0.000	0.000
134	A	138	PHE	0	-0.040	-0.033	37.924	0.001	0.001	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.772	-0.840	38.861	0.106	0.106	0.000	0.000	0.000	0.000
136	A	140	LYS	1	1.005	1.000	39.561	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	141	SER	0	-0.052	-0.040	37.191	0.004	0.004	0.000	0.000	0.000	0.000
138	A	142	THR	0	0.055	0.019	32.998	0.000	0.000	0.000	0.000	0.000	0.000
139	A	143	ASN	0	0.011	0.015	32.176	0.013	0.013	0.000	0.000	0.000	0.000
140	A	144	VAL	0	0.007	0.015	32.806	0.008	0.008	0.000	0.000	0.000	0.000
141	A	145	ARG	1	0.782	0.876	34.642	-0.125	-0.125	0.000	0.000	0.000	0.000
142	A	146	ARG	1	0.824	0.880	27.111	-0.191	-0.191	0.000	0.000	0.000	0.000
143	A	147	ALA	0	0.014	0.010	30.157	0.010	0.010	0.000	0.000	0.000	0.000
144	A	148	THR	0	-0.060	-0.053	31.533	0.001	0.001	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.014	0.009	29.249	0.001	0.001	0.000	0.000	0.000	0.000
146	A	150	PHE	0	-0.031	-0.002	25.963	0.007	0.007	0.000	0.000	0.000	0.000
147	A	151	ALA	0	0.019	0.010	28.757	0.006	0.006	0.000	0.000	0.000	0.000
148	A	152	ILE	0	0.022	0.015	31.855	0.000	0.000	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.035	-0.024	27.059	0.007	0.007	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.123	-0.057	28.302	0.010	0.010	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.056	-0.033	30.081	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.057	0.070	32.506	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.900	-0.984	34.572	0.128	0.128	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.849	0.916	37.664	-0.106	-0.106	0.000	0.000	0.000	0.000
155	A	159	ALA	0	-0.016	0.019	37.433	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	160	THR	0	0.004	-0.028	34.938	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	161	ILE	0	0.007	0.016	34.593	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	PRO	0	0.039	0.015	36.394	0.002	0.002	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.020	-0.008	36.628	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	164	LEU	0	0.018	0.004	30.810	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	ILE	0	0.052	0.017	33.738	0.002	0.002	0.000	0.000	0.000	0.000
162	A	166	ASN	0	-0.044	-0.027	35.781	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	167	LEU	0	-0.016	-0.008	32.531	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	168	LEU	0	0.019	0.021	30.221	0.005	0.005	0.000	0.000	0.000	0.000
165	A	169	LYS	1	0.914	0.959	32.638	-0.111	-0.111	0.000	0.000	0.000	0.000
166	A	170	ASP	-1	-0.751	-0.831	32.759	0.133	0.133	0.000	0.000	0.000	0.000
167	A	171	PRO	0	0.013	0.006	33.594	0.004	0.004	0.000	0.000	0.000	0.000
168	A	172	ASN	0	-0.065	-0.028	29.698	0.009	0.009	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.065	0.024	28.021	0.003	0.003	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-0.765	-0.869	25.481	0.217	0.217	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.022	-0.015	26.670	0.012	0.012	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.729	0.837	28.897	-0.149	-0.149	0.000	0.000	0.000	0.000
173	A	177	ASN	0	0.035	0.019	21.172	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	178	TRP	0	0.015	0.005	23.980	0.017	0.017	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.027	-0.003	26.021	0.004	0.004	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.045	0.010	26.202	0.000	0.000	0.000	0.000	0.000	0.000
177	A	181	PHE	0	0.033	0.028	18.752	0.006	0.006	0.000	0.000	0.000	0.000
178	A	182	ALA	0	-0.018	-0.025	24.354	0.012	0.012	0.000	0.000	0.000	0.000
179	A	183	ILE	0	-0.057	-0.033	26.694	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	184	ASN	0	0.016	-0.017	23.652	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	185	ILE	0	-0.048	-0.009	20.791	0.003	0.003	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.062	-0.033	24.484	0.010	0.010	0.000	0.000	0.000	0.000
183	A	187	LYS	1	0.920	0.964	24.068	-0.281	-0.281	0.000	0.000	0.000	0.000
184	A	188	TYR	0	0.008	0.019	28.406	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.761	-0.888	31.224	0.146	0.146	0.000	0.000	0.000	0.000
186	A	190	ASN	0	0.027	0.017	33.547	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	191	SER	0	0.064	0.025	36.106	0.003	0.003	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.896	-0.931	37.696	0.105	0.105	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.042	-0.008	31.223	0.003	0.003	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.798	0.880	32.903	-0.123	-0.123	0.000	0.000	0.000	0.000
191	A	195	ASP	-1	-0.822	-0.913	33.808	0.102	0.102	0.000	0.000	0.000	0.000
192	A	196	CYS	0	-0.093	-0.054	33.807	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	197	PHE	0	-0.003	-0.010	27.088	0.005	0.005	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.009	-0.009	30.729	0.002	0.002	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.918	-0.952	32.629	0.096	0.096	0.000	0.000	0.000	0.000
196	A	200	MET	0	-0.093	-0.027	28.785	0.004	0.004	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.026	-0.006	27.836	0.010	0.010	0.000	0.000	0.000	0.000
198	A	202	GLN	0	-0.022	-0.015	28.953	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	203	ASP	-1	-0.794	-0.850	27.983	0.157	0.157	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.939	0.956	28.185	-0.117	-0.117	0.000	0.000	0.000	0.000
201	A	205	ASN	0	-0.050	-0.028	23.748	0.008	0.008	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.822	-0.897	18.603	0.284	0.284	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.878	-0.949	19.383	0.322	0.322	0.000	0.000	0.000	0.000
204	A	208	VAL	0	-0.035	-0.018	21.508	0.009	0.009	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.799	0.906	23.704	-0.156	-0.156	0.000	0.000	0.000	0.000
206	A	210	ILE	0	0.017	0.013	17.964	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.796	-0.889	20.606	0.344	0.344	0.000	0.000	0.000	0.000
208	A	212	ALA	0	-0.003	0.007	23.056	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	213	ILE	0	0.036	0.012	22.771	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.003	0.017	19.447	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	215	GLY	0	0.009	-0.011	22.827	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.038	-0.030	25.912	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	217	SER	0	-0.011	-0.017	24.053	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	218	TYR	0	-0.001	0.005	19.134	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.731	0.870	25.781	-0.203	-0.203	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.796	0.902	26.003	-0.190	-0.190	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.808	-0.883	30.135	0.098	0.098	0.000	0.000	0.000	0.000
218	A	222	LYS	1	0.914	0.921	31.086	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	223	ARG	1	0.838	0.913	32.809	-0.105	-0.105	0.000	0.000	0.000	0.000
220	A	224	VAL	0	0.011	0.012	26.905	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	225	LEU	0	-0.011	-0.004	29.034	0.001	0.001	0.000	0.000	0.000	0.000
222	A	226	SER	0	0.015	0.014	29.357	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	227	VAL	0	0.029	0.015	26.240	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	228	LEU	0	0.014	0.010	22.680	0.001	0.001	0.000	0.000	0.000	0.000
225	A	229	CYS	0	-0.036	-0.025	24.893	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	230	ASP	-1	-0.840	-0.925	26.001	0.050	0.050	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.799	-0.877	21.541	0.153	0.153	0.000	0.000	0.000	0.000
228	A	232	LEU	0	-0.009	-0.004	20.481	0.001	0.001	0.000	0.000	0.000	0.000
229	A	233	LYS	1	0.858	0.922	21.833	-0.057	-0.057	0.000	0.000	0.000	0.000
230	A	234	LYS	1	0.814	0.911	20.099	-0.157	-0.157	0.000	0.000	0.000	0.000
231	A	235	ASN	0	-0.029	-0.024	17.047	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	236	THR	0	0.008	0.002	13.728	-0.047	-0.047	0.000	0.000	0.000	0.000
233	A	237	VAL	0	-0.027	-0.008	15.452	0.014	0.014	0.000	0.000	0.000	0.000
234	A	238	TYR	0	-0.026	-0.033	14.476	0.021	0.021	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.839	-0.926	10.825	0.580	0.580	0.000	0.000	0.000	0.000
236	A	240	ASP	-1	-0.886	-0.950	13.978	0.517	0.517	0.000	0.000	0.000	0.000
237	A	241	ILE	0	-0.039	-0.024	16.385	-0.045	-0.045	0.000	0.000	0.000	0.000
238	A	242	ILE	0	0.018	0.005	15.040	-0.038	-0.038	0.000	0.000	0.000	0.000
239	A	243	GLU	-1	-0.817	-0.905	15.783	0.321	0.321	0.000	0.000	0.000	0.000
240	A	244	ALA	0	-0.038	-0.022	17.808	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	245	ALA	0	-0.002	-0.003	21.002	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	246	GLY	0	-0.005	-0.010	20.956	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	247	GLU	-1	-0.902	-0.940	20.948	0.222	0.222	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.046	-0.018	23.440	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	249	GLY	0	0.006	0.003	26.063	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	250	ASP	-1	-0.802	-0.868	27.958	0.058	0.058	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.896	0.914	28.709	-0.059	-0.059	0.000	0.000	0.000	0.000
248	A	252	THR	0	-0.034	-0.030	30.241	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	253	LEU	0	0.000	-0.013	25.338	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.020	0.001	25.509	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	255	PRO	0	0.015	0.016	26.389	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	256	VAL	0	0.023	0.009	25.022	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	257	LEU	0	0.001	0.004	20.631	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.867	-0.949	22.240	-0.083	-0.083	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.032	-0.032	23.300	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	260	MET	0	-0.061	-0.020	19.412	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.011	0.008	18.706	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	262	TYR	0	-0.074	-0.022	18.298	-0.057	-0.057	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.834	0.943	18.072	0.029	0.029	0.000	0.000	0.000	0.000
260	A	264	PHE	0	-0.012	-0.017	13.742	0.005	0.005	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.922	-0.954	10.900	-0.755	-0.755	0.000	0.000	0.000	0.000
262	A	266	ASP	-1	-0.942	-0.962	8.979	-0.333	-0.333	0.000	0.000	0.000	0.000
263	A	267	ASN	0	-0.035	-0.026	11.599	0.169	0.169	0.000	0.000	0.000	0.000
264	A	268	GLU	-1	-0.897	-0.952	11.057	0.220	0.220	0.000	0.000	0.000	0.000
265	A	269	ILE	0	0.049	0.012	12.056	0.023	0.023	0.000	0.000	0.000	0.000
266	A	270	ILE	0	0.024	0.006	14.062	0.015	0.015	0.000	0.000	0.000	0.000
267	A	271	THR	0	-0.005	-0.002	17.032	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	272	SER	0	-0.034	-0.011	15.663	0.021	0.021	0.000	0.000	0.000	0.000
269	A	273	ALA	0	0.007	0.010	18.097	0.000	0.000	0.000	0.000	0.000	0.000
270	A	274	ILE	0	-0.002	-0.017	20.164	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	275	ASP	-1	-0.842	-0.928	21.157	0.025	0.025	0.000	0.000	0.000	0.000
272	A	276	LYS	1	0.692	0.828	18.787	-0.288	-0.288	0.000	0.000	0.000	0.000
273	A	277	LEU	0	0.007	0.025	23.867	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	278	LYS	1	0.833	0.924	24.146	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	279	ARG	1	0.941	0.997	22.685	-0.133	-0.133	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.031	-0.011	28.807	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:TYR)