FMO DATABASE

FMODB ID: QYV5Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3617929.570985
FMO2-HF: Nuclear repulsion	3507078.426429
FMO2-HF: Total energy	-110851.144556
FMO2-MP2: Total energy	-111172.93783

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.
-5.504	-3.836	-0.013	-0.761	-0.895	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 : 0.065 / q_NPA : 0.023

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	0.951	0.982	3.570	-2.708	-1.040	-0.013	-0.761	-0.895	0.002
4	A	8	ARG	1	0.977	0.979	6.467	-0.894	-0.894	0.000	0.000	0.000	0.000
5	A	9	LYS	1	0.955	0.979	9.662	-0.737	-0.737	0.000	0.000	0.000	0.000
6	A	10	ALA	0	0.034	0.021	12.678	0.009	0.009	0.000	0.000	0.000	0.000
7	A	11	SER	0	0.027	0.006	16.276	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	12	LYS	1	1.008	0.987	16.083	-0.373	-0.373	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.879	-0.932	20.488	0.228	0.228	0.000	0.000	0.000	0.000
10	A	14	TYR	0	-0.041	-0.012	21.025	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.041	0.017	23.062	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.043	0.024	25.063	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	17	TYR	0	0.029	0.007	25.173	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	18	ASN	0	0.022	-0.015	24.024	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	19	GLN	0	-0.079	-0.045	28.025	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	20	CYS	0	0.023	0.022	30.998	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.930	0.974	26.906	-0.175	-0.175	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.874	0.939	30.307	-0.125	-0.125	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.009	0.026	34.598	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	24	ASN	0	0.028	0.013	37.285	0.004	0.004	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.840	-0.945	39.486	0.104	0.104	0.000	0.000	0.000	0.000
22	A	26	ASP	-1	-0.906	-0.947	40.838	0.081	0.081	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.871	-0.942	40.304	0.088	0.088	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.065	-0.031	35.503	0.004	0.004	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.036	-0.003	38.834	0.004	0.004	0.000	0.000	0.000	0.000
26	A	30	ARG	1	1.001	1.018	41.445	-0.084	-0.084	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.041	-0.028	36.100	0.001	0.001	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.038	-0.010	36.917	0.006	0.006	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.816	-0.870	38.915	0.097	0.097	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.900	-0.948	37.342	0.107	0.107	0.000	0.000	0.000	0.000
31	A	35	HIS	0	0.050	0.007	38.944	0.006	0.006	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.045	-0.023	31.914	0.011	0.011	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.041	-0.011	31.718	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.036	0.026	26.762	0.001	0.001	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.938	0.970	30.506	-0.109	-0.109	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.940	1.007	33.136	-0.130	-0.130	0.000	0.000	0.000	0.000
37	A	41	ILE	0	0.038	0.020	28.540	0.000	0.000	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.033	-0.023	29.071	0.008	0.008	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.001	0.001	30.372	0.002	0.002	0.000	0.000	0.000	0.000
40	A	44	ALA	0	0.072	0.036	33.112	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.928	0.972	23.840	-0.234	-0.234	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.059	-0.030	30.604	0.003	0.003	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.028	0.012	31.913	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	48	GLN	0	-0.071	-0.031	30.416	0.003	0.003	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.081	-0.036	27.927	0.001	0.001	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.807	0.904	31.215	-0.119	-0.119	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.002	-0.002	34.291	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.073	0.039	36.849	0.000	0.000	0.000	0.000	0.000	0.000
49	A	53	GLN	0	-0.020	-0.026	40.153	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.840	-0.914	43.499	0.082	0.082	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.006	-0.005	39.205	0.001	0.001	0.000	0.000	0.000	0.000
52	A	56	VAL	0	-0.045	-0.024	39.920	0.002	0.002	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.918	0.959	41.795	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.063	0.053	42.234	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.009	-0.003	40.273	0.000	0.000	0.000	0.000	0.000	0.000
56	A	60	ILE	0	0.007	-0.013	42.110	0.001	0.001	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.913	-0.959	44.734	0.079	0.079	0.000	0.000	0.000	0.000
58	A	62	PHE	0	-0.001	-0.009	41.393	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	63	CYS	0	-0.064	-0.021	42.465	0.003	0.003	0.000	0.000	0.000	0.000
60	A	64	SER	0	-0.045	-0.028	44.322	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.823	-0.893	45.720	0.081	0.081	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.984	0.991	47.175	-0.068	-0.068	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.012	-0.026	43.272	0.003	0.003	0.000	0.000	0.000	0.000
64	A	68	TYR	0	0.044	0.007	39.326	0.004	0.004	0.000	0.000	0.000	0.000
65	A	69	ILE	0	-0.007	0.006	38.410	0.005	0.005	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.795	0.868	39.426	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	71	ARG	1	0.747	0.845	41.110	-0.094	-0.094	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.877	-0.896	35.602	0.151	0.151	0.000	0.000	0.000	0.000
69	A	73	ILE	0	0.036	0.008	34.808	0.007	0.007	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.018	0.012	37.120	0.004	0.004	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.072	0.020	38.009	0.002	0.002	0.000	0.000	0.000	0.000
72	A	76	PHE	0	0.005	0.029	29.161	0.006	0.006	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.033	-0.008	34.027	0.008	0.008	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.023	-0.012	35.228	0.004	0.004	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.032	0.035	33.943	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	80	GLN	0	-0.088	-0.070	27.577	0.005	0.005	0.000	0.000	0.000	0.000
77	A	81	ILE	0	0.004	0.055	32.382	0.002	0.002	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.939	0.962	32.312	-0.142	-0.142	0.000	0.000	0.000	0.000
79	A	83	ILE	0	0.039	0.036	36.087	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	84	CYS	0	-0.033	-0.011	39.665	0.002	0.002	0.000	0.000	0.000	0.000
81	A	85	LYS	1	1.053	0.992	39.302	-0.110	-0.110	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.953	0.969	43.156	-0.083	-0.083	0.000	0.000	0.000	0.000
83	A	87	CYS	0	0.022	0.022	44.027	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.907	-0.962	38.373	0.126	0.126	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.780	-0.869	42.263	0.103	0.103	0.000	0.000	0.000	0.000
86	A	90	ASN	0	-0.021	-0.014	44.471	0.002	0.002	0.000	0.000	0.000	0.000
87	A	91	VAL	0	0.027	0.016	40.022	0.000	0.000	0.000	0.000	0.000	0.000
88	A	92	PHE	0	0.027	0.021	38.394	0.003	0.003	0.000	0.000	0.000	0.000
89	A	93	ASN	0	0.000	-0.018	41.684	0.004	0.004	0.000	0.000	0.000	0.000
90	A	94	ILE	0	-0.031	-0.005	43.330	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.013	-0.016	38.176	0.000	0.000	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.023	-0.016	41.203	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	97	ASN	0	0.012	0.007	42.353	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	98	MET	0	-0.007	0.003	41.617	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.017	-0.013	39.304	0.000	0.000	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.048	-0.020	40.803	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	ASN	0	-0.040	-0.024	43.827	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	102	ASP	-1	-0.758	-0.831	42.698	0.099	0.099	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.982	0.976	44.216	-0.075	-0.075	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.042	0.002	40.663	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	ALA	0	0.058	0.010	38.832	0.003	0.003	0.000	0.000	0.000	0.000
102	A	106	CYS	0	-0.065	-0.030	36.337	0.006	0.006	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.036	0.026	36.502	0.006	0.006	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.788	0.888	38.165	-0.107	-0.107	0.000	0.000	0.000	0.000
105	A	109	ALA	0	0.008	-0.001	33.590	0.003	0.003	0.000	0.000	0.000	0.000
106	A	110	THR	0	0.014	-0.025	33.427	0.010	0.010	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.012	0.000	34.514	0.005	0.005	0.000	0.000	0.000	0.000
108	A	112	ILE	0	0.013	0.014	34.201	0.001	0.001	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.880	-0.943	29.968	0.206	0.206	0.000	0.000	0.000	0.000
110	A	114	SER	0	-0.051	-0.063	32.216	0.010	0.010	0.000	0.000	0.000	0.000
111	A	115	THR	0	-0.086	-0.036	34.280	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.056	0.026	31.488	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	GLN	0	-0.028	-0.006	27.957	0.008	0.008	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.781	0.866	31.605	-0.141	-0.141	0.000	0.000	0.000	0.000
115	A	119	CYS	0	0.028	0.038	34.082	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.978	0.998	24.469	-0.280	-0.280	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.808	0.903	30.700	-0.173	-0.173	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.013	-0.004	32.565	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	123	PRO	0	0.076	0.030	33.833	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	124	ILE	0	0.014	0.032	36.363	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	125	TYR	0	-0.094	-0.067	37.956	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	126	SER	0	0.032	-0.006	36.797	0.003	0.003	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.025	0.016	38.432	0.001	0.001	0.000	0.000	0.000	0.000
124	A	128	LYS	1	0.981	0.976	41.698	-0.101	-0.101	0.000	0.000	0.000	0.000
125	A	129	ILE	0	0.022	0.026	35.497	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.009	0.011	37.997	0.002	0.002	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-0.967	-0.986	39.673	0.094	0.094	0.000	0.000	0.000	0.000
128	A	132	GLN	0	0.011	0.012	37.751	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	133	SER	0	-0.017	-0.047	37.139	0.003	0.003	0.000	0.000	0.000	0.000
130	A	134	GLN	0	-0.015	-0.011	39.096	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	135	ILE	0	0.035	0.028	41.939	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	136	THR	0	0.012	0.007	37.566	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.028	0.000	37.335	0.004	0.004	0.000	0.000	0.000	0.000
134	A	138	PHE	0	-0.039	-0.030	38.315	0.001	0.001	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.760	-0.846	39.173	0.111	0.111	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.990	0.985	39.923	-0.098	-0.098	0.000	0.000	0.000	0.000
137	A	141	SER	0	-0.055	-0.043	37.309	0.004	0.004	0.000	0.000	0.000	0.000
138	A	142	THR	0	0.040	0.006	33.367	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	ASN	0	-0.031	-0.009	32.461	0.003	0.003	0.000	0.000	0.000	0.000
140	A	144	VAL	0	0.029	0.030	33.101	0.009	0.009	0.000	0.000	0.000	0.000
141	A	145	ARG	1	0.801	0.892	34.916	-0.131	-0.131	0.000	0.000	0.000	0.000
142	A	146	ARG	1	0.965	0.981	27.479	-0.205	-0.205	0.000	0.000	0.000	0.000
143	A	147	ALA	0	0.021	0.014	30.503	0.010	0.010	0.000	0.000	0.000	0.000
144	A	148	THR	0	-0.045	-0.042	31.840	0.000	0.000	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.016	0.009	29.538	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	PHE	0	-0.018	0.005	26.009	0.006	0.006	0.000	0.000	0.000	0.000
147	A	151	ALA	0	0.019	0.028	29.102	0.005	0.005	0.000	0.000	0.000	0.000
148	A	152	ILE	0	0.010	0.009	32.122	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.034	-0.042	27.048	0.005	0.005	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.114	-0.049	28.508	0.009	0.009	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.061	-0.017	30.020	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.041	0.049	32.454	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.877	-0.982	34.574	0.124	0.124	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.921	0.955	37.719	-0.105	-0.105	0.000	0.000	0.000	0.000
155	A	159	ALA	0	-0.013	0.019	37.307	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	160	THR	0	0.005	-0.023	34.892	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	161	ILE	0	0.026	0.023	34.870	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	PRO	0	0.035	0.009	36.370	0.003	0.003	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.014	-0.003	36.791	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	164	LEU	0	0.024	0.005	31.539	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	ILE	0	0.040	0.016	34.049	0.003	0.003	0.000	0.000	0.000	0.000
162	A	166	ASN	0	-0.032	-0.023	36.001	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	167	LEU	0	-0.031	-0.013	32.932	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	168	LEU	0	0.023	0.018	30.404	0.006	0.006	0.000	0.000	0.000	0.000
165	A	169	LYS	1	0.920	0.961	33.134	-0.110	-0.110	0.000	0.000	0.000	0.000
166	A	170	ASP	-1	-0.756	-0.825	33.185	0.140	0.140	0.000	0.000	0.000	0.000
167	A	171	PRO	0	0.021	0.002	34.046	0.004	0.004	0.000	0.000	0.000	0.000
168	A	172	ASN	0	-0.052	-0.045	30.062	0.014	0.014	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.043	0.002	28.579	0.002	0.002	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-0.891	-0.943	25.602	0.268	0.268	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.042	-0.022	27.081	0.011	0.011	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.728	0.838	29.292	-0.159	-0.159	0.000	0.000	0.000	0.000
173	A	177	ASN	0	0.085	0.040	21.754	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	178	TRP	0	0.014	0.006	24.153	0.014	0.014	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.032	-0.003	26.460	0.003	0.003	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.047	0.006	26.529	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	PHE	0	0.025	0.030	18.787	0.003	0.003	0.000	0.000	0.000	0.000
178	A	182	ALA	0	-0.015	-0.025	24.460	0.010	0.010	0.000	0.000	0.000	0.000
179	A	183	ILE	0	-0.061	-0.028	26.687	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	184	ASN	0	0.010	-0.018	23.606	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	185	ILE	0	-0.053	-0.014	20.943	0.002	0.002	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.050	-0.023	24.438	0.011	0.011	0.000	0.000	0.000	0.000
183	A	187	LYS	1	0.895	0.948	24.580	-0.258	-0.258	0.000	0.000	0.000	0.000
184	A	188	TYR	0	-0.021	0.002	28.371	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.757	-0.890	31.185	0.139	0.139	0.000	0.000	0.000	0.000
186	A	190	ASN	0	0.016	0.015	33.512	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	191	SER	0	0.073	0.024	36.069	0.002	0.002	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.895	-0.930	37.656	0.101	0.101	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.070	-0.027	31.888	0.004	0.004	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.824	0.892	32.644	-0.114	-0.114	0.000	0.000	0.000	0.000
191	A	195	ASP	-1	-0.829	-0.922	33.769	0.098	0.098	0.000	0.000	0.000	0.000
192	A	196	CYS	0	-0.079	-0.046	34.033	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	197	PHE	0	0.006	-0.003	27.829	0.006	0.006	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.005	-0.011	30.968	0.002	0.002	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.912	-0.951	32.939	0.096	0.096	0.000	0.000	0.000	0.000
196	A	200	MET	0	-0.104	-0.032	29.285	0.004	0.004	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.018	-0.003	28.067	0.011	0.011	0.000	0.000	0.000	0.000
198	A	202	GLN	0	-0.012	-0.012	29.667	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	ASP	-1	-0.784	-0.830	28.579	0.166	0.166	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.935	0.952	28.874	-0.129	-0.129	0.000	0.000	0.000	0.000
201	A	205	ASN	0	-0.051	-0.035	24.446	0.014	0.014	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.878	-0.949	19.175	0.329	0.329	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.889	-0.953	19.784	0.358	0.358	0.000	0.000	0.000	0.000
204	A	208	VAL	0	-0.034	-0.008	22.034	0.005	0.005	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.811	0.917	24.153	-0.163	-0.163	0.000	0.000	0.000	0.000
206	A	210	ILE	0	0.024	0.018	18.443	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.827	-0.916	20.597	0.355	0.355	0.000	0.000	0.000	0.000
208	A	212	ALA	0	-0.008	0.006	23.284	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	213	ILE	0	0.015	0.005	22.787	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	214	ILE	0	0.009	0.029	19.695	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	215	GLY	0	0.022	0.004	22.793	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.066	-0.053	25.875	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	217	SER	0	-0.013	-0.028	24.026	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	218	TYR	0	0.010	0.015	19.108	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.814	0.932	25.763	-0.193	-0.193	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.790	0.885	26.430	-0.162	-0.162	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.826	-0.911	30.124	0.091	0.091	0.000	0.000	0.000	0.000
218	A	222	LYS	1	0.949	0.950	31.067	-0.061	-0.061	0.000	0.000	0.000	0.000
219	A	223	ARG	1	0.859	0.942	32.795	-0.102	-0.102	0.000	0.000	0.000	0.000
220	A	224	VAL	0	0.011	0.013	26.880	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	225	LEU	0	-0.014	-0.009	29.010	0.001	0.001	0.000	0.000	0.000	0.000
222	A	226	SER	0	-0.002	0.008	29.342	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	227	VAL	0	0.047	0.033	26.529	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	228	LEU	0	0.020	0.006	22.974	0.002	0.002	0.000	0.000	0.000	0.000
225	A	229	CYS	0	-0.029	-0.022	24.995	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	230	ASP	-1	-0.923	-0.969	26.427	0.050	0.050	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.846	-0.927	22.131	0.150	0.150	0.000	0.000	0.000	0.000
228	A	232	LEU	0	-0.008	-0.004	20.403	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	233	LYS	1	0.924	0.960	21.972	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	234	LYS	1	0.840	0.936	20.620	-0.150	-0.150	0.000	0.000	0.000	0.000
231	A	235	ASN	0	-0.040	-0.030	17.392	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	236	THR	0	0.004	0.005	14.227	-0.056	-0.056	0.000	0.000	0.000	0.000
233	A	237	VAL	0	-0.014	-0.001	15.812	0.019	0.019	0.000	0.000	0.000	0.000
234	A	238	TYR	0	0.003	0.006	15.156	0.018	0.018	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.831	-0.925	10.407	0.530	0.530	0.000	0.000	0.000	0.000
236	A	240	ASP	-1	-0.890	-0.949	13.956	0.507	0.507	0.000	0.000	0.000	0.000
237	A	241	ILE	0	-0.047	-0.024	16.355	-0.047	-0.047	0.000	0.000	0.000	0.000
238	A	242	ILE	0	0.010	-0.004	15.071	-0.042	-0.042	0.000	0.000	0.000	0.000
239	A	243	GLU	-1	-0.878	-0.942	15.801	0.298	0.298	0.000	0.000	0.000	0.000
240	A	244	ALA	0	-0.038	-0.025	17.803	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	245	ALA	0	-0.009	-0.007	20.995	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	246	GLY	0	-0.026	-0.017	20.961	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	247	GLU	-1	-0.947	-0.968	20.864	0.209	0.209	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.035	0.000	23.440	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	249	GLY	0	-0.011	-0.006	26.067	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	250	ASP	-1	-0.798	-0.867	27.966	0.043	0.043	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.936	0.939	28.720	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	252	THR	0	-0.034	-0.045	30.259	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	253	LEU	0	-0.012	-0.020	24.977	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.025	-0.002	25.758	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	255	PRO	0	0.006	0.013	26.243	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	256	VAL	0	0.020	0.002	24.913	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	257	LEU	0	0.013	0.005	20.790	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.911	-0.966	21.811	-0.133	-0.133	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.021	-0.016	22.706	-0.026	-0.026	0.000	0.000	0.000	0.000
256	A	260	MET	0	-0.075	-0.024	18.948	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.007	0.012	18.162	-0.035	-0.035	0.000	0.000	0.000	0.000
258	A	262	TYR	0	-0.037	-0.001	17.713	-0.069	-0.069	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.856	0.953	17.966	0.076	0.076	0.000	0.000	0.000	0.000
260	A	264	PHE	0	-0.013	-0.019	13.355	0.014	0.014	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.922	-0.955	10.462	-0.935	-0.935	0.000	0.000	0.000	0.000
262	A	266	ASP	-1	-0.941	-0.960	8.755	-0.646	-0.646	0.000	0.000	0.000	0.000
263	A	267	ASN	0	-0.028	-0.032	10.989	0.176	0.176	0.000	0.000	0.000	0.000
264	A	268	GLU	-1	-0.900	-0.958	10.722	0.099	0.099	0.000	0.000	0.000	0.000
265	A	269	ILE	0	0.048	0.014	12.133	0.044	0.044	0.000	0.000	0.000	0.000
266	A	270	ILE	0	0.021	0.006	14.092	0.034	0.034	0.000	0.000	0.000	0.000
267	A	271	THR	0	-0.013	-0.007	16.862	0.013	0.013	0.000	0.000	0.000	0.000
268	A	272	SER	0	0.003	0.013	15.737	0.036	0.036	0.000	0.000	0.000	0.000
269	A	273	ALA	0	-0.021	-0.003	18.134	0.011	0.011	0.000	0.000	0.000	0.000
270	A	274	ILE	0	-0.011	-0.021	20.188	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	275	ASP	-1	-0.918	-0.966	20.228	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	276	LYS	1	0.789	0.899	18.213	-0.242	-0.242	0.000	0.000	0.000	0.000
273	A	277	LEU	0	0.020	0.029	23.896	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	278	LYS	1	0.883	0.942	25.772	0.045	0.045	0.000	0.000	0.000	0.000
275	A	279	ARG	1	0.938	0.992	22.841	-0.096	-0.096	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.026	-0.008	28.842	0.004	0.004	0.000	0.000	0.000	0.000

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