FMO DATABASE

FMODB ID: 49JGN

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3623719.7761
FMO2-HF: Nuclear repulsion	3512865.493826
FMO2-HF: Total energy	-110854.282274
FMO2-MP2: Total energy	-111175.704401

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.
-10.793	-8.153	0.014	-1.283	-1.371	0.007

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 : 0.102 / q_NPA : 0.045

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	0.890	0.946	3.492	-7.938	-5.298	0.014	-1.283	-1.371	0.007
4	A	8	ARG	1	0.968	0.982	6.726	-1.079	-1.079	0.000	0.000	0.000	0.000
5	A	9	LYS	1	0.969	0.983	10.062	-0.846	-0.846	0.000	0.000	0.000	0.000
6	A	10	ALA	0	0.041	0.025	13.421	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	11	SER	0	0.015	0.005	17.067	0.006	0.006	0.000	0.000	0.000	0.000
8	A	12	LYS	1	1.002	0.982	16.399	-0.417	-0.417	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.819	-0.902	20.940	0.265	0.265	0.000	0.000	0.000	0.000
10	A	14	TYR	0	-0.028	-0.011	21.518	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.041	0.024	23.556	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.055	0.031	25.805	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	17	TYR	0	0.012	-0.006	25.354	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	18	ASN	0	0.013	-0.006	24.216	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	19	GLN	0	-0.047	-0.008	28.288	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	20	CYS	0	0.020	0.006	31.489	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.884	0.928	26.329	-0.203	-0.203	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.872	0.931	30.163	-0.142	-0.142	0.000	0.000	0.000	0.000
19	A	23	LEU	0	0.000	0.038	34.789	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	24	ASN	0	0.035	-0.001	37.484	0.004	0.004	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.801	-0.908	39.254	0.118	0.118	0.000	0.000	0.000	0.000
22	A	26	ASP	-1	-0.843	-0.892	40.844	0.086	0.086	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.853	-0.923	40.390	0.094	0.094	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.048	-0.015	35.366	0.004	0.004	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.035	0.003	39.002	0.004	0.004	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.904	0.950	41.749	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.028	-0.024	35.656	0.000	0.000	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.055	-0.023	37.190	0.007	0.007	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.783	-0.854	39.252	0.100	0.100	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.834	-0.903	37.628	0.109	0.109	0.000	0.000	0.000	0.000
31	A	35	HIS	0	0.080	0.032	38.438	0.008	0.008	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.024	-0.006	31.879	0.012	0.012	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.077	0.013	31.969	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.024	0.033	26.896	0.005	0.005	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.865	0.935	30.441	-0.110	-0.110	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.868	0.952	33.298	-0.131	-0.131	0.000	0.000	0.000	0.000
37	A	41	ILE	0	0.045	0.018	28.602	0.000	0.000	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.049	-0.044	29.339	0.011	0.011	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.014	-0.019	30.671	0.002	0.002	0.000	0.000	0.000	0.000
40	A	44	ALA	0	0.063	0.030	33.237	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.913	0.964	25.048	-0.252	-0.252	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.067	-0.027	30.368	0.008	0.008	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.030	0.019	32.369	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	48	GLN	0	-0.062	-0.051	30.467	0.006	0.006	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.063	-0.018	28.278	0.002	0.002	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.753	0.836	31.491	-0.128	-0.128	0.000	0.000	0.000	0.000
47	A	51	GLY	0	-0.018	-0.006	34.800	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.057	0.041	37.005	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	53	GLN	0	-0.005	-0.019	40.524	0.002	0.002	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.858	-0.929	43.689	0.089	0.089	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.031	0.011	39.369	0.000	0.000	0.000	0.000	0.000	0.000
52	A	56	VAL	0	-0.036	-0.014	39.967	0.003	0.003	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.817	0.883	41.965	-0.083	-0.083	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.037	0.038	42.155	0.000	0.000	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.014	0.005	40.259	0.000	0.000	0.000	0.000	0.000	0.000
56	A	60	ILE	0	0.020	0.004	42.083	0.001	0.001	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.831	-0.897	44.792	0.082	0.082	0.000	0.000	0.000	0.000
58	A	62	PHE	0	-0.010	-0.016	41.378	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	63	CYS	0	-0.093	-0.044	42.076	0.002	0.002	0.000	0.000	0.000	0.000
60	A	64	SER	0	-0.029	-0.010	44.160	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.827	-0.884	45.916	0.084	0.084	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.994	0.995	47.169	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.005	-0.010	42.947	0.003	0.003	0.000	0.000	0.000	0.000
64	A	68	TYR	0	0.064	0.014	38.915	0.004	0.004	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.005	0.008	38.086	0.006	0.006	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.775	0.849	39.469	-0.087	-0.087	0.000	0.000	0.000	0.000
67	A	71	ARG	1	0.758	0.847	41.030	-0.095	-0.095	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.893	-0.921	35.535	0.157	0.157	0.000	0.000	0.000	0.000
69	A	73	ILE	0	0.022	0.001	34.827	0.008	0.008	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.041	0.014	37.016	0.005	0.005	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.070	0.015	37.828	0.003	0.003	0.000	0.000	0.000	0.000
72	A	76	PHE	0	0.024	0.036	29.255	0.007	0.007	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.040	-0.007	33.818	0.009	0.009	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.022	-0.007	35.349	0.005	0.005	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.057	0.054	33.865	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	80	GLN	0	-0.090	-0.059	28.176	0.009	0.009	0.000	0.000	0.000	0.000
77	A	81	ILE	0	0.001	0.044	32.359	0.003	0.003	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.957	0.981	32.084	-0.157	-0.157	0.000	0.000	0.000	0.000
79	A	83	ILE	0	0.062	0.029	36.228	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	84	CYS	0	0.020	0.021	39.739	0.002	0.002	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.937	0.934	38.440	-0.127	-0.127	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.962	0.962	43.188	-0.089	-0.089	0.000	0.000	0.000	0.000
83	A	87	CYS	0	-0.041	-0.014	44.747	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.803	-0.865	38.907	0.132	0.132	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.768	-0.864	42.257	0.110	0.110	0.000	0.000	0.000	0.000
86	A	90	ASN	0	-0.012	0.004	44.454	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	VAL	0	0.029	0.013	40.018	0.000	0.000	0.000	0.000	0.000	0.000
88	A	92	PHE	0	0.008	0.008	38.147	0.002	0.002	0.000	0.000	0.000	0.000
89	A	93	ASN	0	-0.006	-0.027	41.821	0.001	0.001	0.000	0.000	0.000	0.000
90	A	94	ILE	0	-0.002	0.012	43.635	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	LEU	0	0.014	0.000	37.820	0.000	0.000	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.001	-0.005	41.191	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	97	ASN	0	-0.009	0.021	42.318	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	98	MET	0	0.015	-0.002	41.486	0.000	0.000	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.023	-0.015	39.480	0.000	0.000	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.047	-0.016	40.710	0.002	0.002	0.000	0.000	0.000	0.000
97	A	101	ASN	0	-0.025	-0.020	43.629	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	102	ASP	-1	-0.787	-0.844	42.628	0.102	0.102	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.988	0.983	43.961	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.042	-0.015	40.886	0.002	0.002	0.000	0.000	0.000	0.000
101	A	105	ALA	0	0.049	0.007	38.815	0.003	0.003	0.000	0.000	0.000	0.000
102	A	106	CYS	0	-0.049	-0.019	36.152	0.006	0.006	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.062	0.039	36.479	0.006	0.006	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.776	0.872	38.444	-0.110	-0.110	0.000	0.000	0.000	0.000
105	A	109	ALA	0	0.023	0.007	33.587	0.003	0.003	0.000	0.000	0.000	0.000
106	A	110	THR	0	0.009	-0.023	33.471	0.010	0.010	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.005	0.002	34.551	0.005	0.005	0.000	0.000	0.000	0.000
108	A	112	ILE	0	-0.004	0.012	34.104	0.001	0.001	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.907	-0.941	29.745	0.224	0.224	0.000	0.000	0.000	0.000
110	A	114	SER	0	-0.038	-0.052	32.198	0.012	0.012	0.000	0.000	0.000	0.000
111	A	115	THR	0	-0.074	-0.034	34.291	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.059	0.031	31.642	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	GLN	0	0.018	0.003	27.603	0.002	0.002	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.803	0.898	31.842	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	119	CYS	0	0.015	0.014	34.715	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.948	0.981	24.910	-0.292	-0.292	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.732	0.860	30.165	-0.198	-0.198	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.052	-0.038	32.831	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	123	PRO	0	0.075	0.032	33.801	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	124	ILE	0	0.013	0.030	36.421	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	125	TYR	0	-0.067	-0.059	38.294	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	126	SER	0	0.018	-0.008	36.981	0.002	0.002	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.066	0.024	38.655	0.001	0.001	0.000	0.000	0.000	0.000
124	A	128	LYS	1	0.881	0.932	41.805	-0.108	-0.108	0.000	0.000	0.000	0.000
125	A	129	ILE	0	0.002	0.007	35.312	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.003	0.028	37.827	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-0.913	-0.950	39.683	0.098	0.098	0.000	0.000	0.000	0.000
128	A	132	GLN	0	0.019	0.008	37.640	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	133	SER	0	-0.005	-0.034	37.089	0.001	0.001	0.000	0.000	0.000	0.000
130	A	134	GLN	0	0.007	-0.011	39.023	0.001	0.001	0.000	0.000	0.000	0.000
131	A	135	ILE	0	0.005	0.020	41.965	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	136	THR	0	0.029	0.001	37.943	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.024	-0.005	37.294	0.004	0.004	0.000	0.000	0.000	0.000
134	A	138	PHE	0	-0.026	-0.018	38.313	0.001	0.001	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.767	-0.839	39.020	0.113	0.113	0.000	0.000	0.000	0.000
136	A	140	LYS	1	1.000	0.995	39.708	-0.096	-0.096	0.000	0.000	0.000	0.000
137	A	141	SER	0	-0.053	-0.032	37.065	0.004	0.004	0.000	0.000	0.000	0.000
138	A	142	THR	0	0.044	0.011	32.827	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	ASN	0	0.021	0.020	31.961	0.016	0.016	0.000	0.000	0.000	0.000
140	A	144	VAL	0	0.008	0.018	33.037	0.008	0.008	0.000	0.000	0.000	0.000
141	A	145	ARG	1	0.782	0.871	34.866	-0.132	-0.132	0.000	0.000	0.000	0.000
142	A	146	ARG	1	0.819	0.872	27.062	-0.208	-0.208	0.000	0.000	0.000	0.000
143	A	147	ALA	0	0.026	0.022	30.361	0.010	0.010	0.000	0.000	0.000	0.000
144	A	148	THR	0	-0.049	-0.041	31.971	0.001	0.001	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.034	0.016	29.785	0.001	0.001	0.000	0.000	0.000	0.000
146	A	150	PHE	0	-0.033	0.001	26.073	0.008	0.008	0.000	0.000	0.000	0.000
147	A	151	ALA	0	-0.001	-0.006	29.113	0.006	0.006	0.000	0.000	0.000	0.000
148	A	152	ILE	0	0.006	-0.001	31.866	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.049	-0.042	27.089	0.006	0.006	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.090	-0.038	28.462	0.012	0.012	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.064	-0.026	29.965	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.053	0.072	32.894	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.862	-0.975	34.698	0.134	0.134	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.826	0.902	37.795	-0.111	-0.111	0.000	0.000	0.000	0.000
155	A	159	ALA	0	-0.014	0.014	37.798	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	160	THR	0	-0.014	-0.037	35.147	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	161	ILE	0	0.033	0.021	34.728	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	PRO	0	0.024	0.008	36.575	0.002	0.002	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.003	0.003	37.048	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.007	0.005	30.603	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	ILE	0	0.063	0.018	33.747	0.004	0.004	0.000	0.000	0.000	0.000
162	A	166	ASN	0	-0.043	-0.019	35.875	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	167	LEU	0	-0.022	-0.011	32.597	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	168	LEU	0	0.004	0.002	30.427	0.006	0.006	0.000	0.000	0.000	0.000
165	A	169	LYS	1	0.920	0.962	32.847	-0.116	-0.116	0.000	0.000	0.000	0.000
166	A	170	ASP	-1	-0.765	-0.828	33.070	0.139	0.139	0.000	0.000	0.000	0.000
167	A	171	PRO	0	0.021	0.004	33.814	0.004	0.004	0.000	0.000	0.000	0.000
168	A	172	ASN	0	-0.083	-0.037	29.677	0.008	0.008	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.089	0.030	28.234	0.002	0.002	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-0.726	-0.826	25.404	0.228	0.228	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.024	-0.019	26.573	0.013	0.013	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.752	0.851	29.201	-0.152	-0.152	0.000	0.000	0.000	0.000
173	A	177	ASN	0	0.000	-0.003	21.276	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	TRP	0	0.002	-0.010	24.074	0.013	0.013	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.031	-0.013	26.204	0.005	0.005	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.040	0.012	26.123	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	181	PHE	0	0.042	0.030	18.886	0.004	0.004	0.000	0.000	0.000	0.000
178	A	182	ALA	0	-0.028	-0.019	24.271	0.008	0.008	0.000	0.000	0.000	0.000
179	A	183	ILE	0	-0.035	-0.023	26.799	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	184	ASN	0	-0.027	-0.027	23.760	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	185	ILE	0	-0.040	-0.017	20.831	0.004	0.004	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.064	-0.037	24.518	0.010	0.010	0.000	0.000	0.000	0.000
183	A	187	LYS	1	0.923	0.964	23.893	-0.287	-0.287	0.000	0.000	0.000	0.000
184	A	188	TYR	0	0.025	0.024	28.532	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.752	-0.861	31.697	0.143	0.143	0.000	0.000	0.000	0.000
186	A	190	ASN	0	0.012	0.011	34.085	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	191	SER	0	0.025	-0.011	36.396	0.002	0.002	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.911	-0.945	37.295	0.109	0.109	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.022	-0.008	31.398	0.002	0.002	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.781	0.856	32.939	-0.121	-0.121	0.000	0.000	0.000	0.000
191	A	195	ASP	-1	-0.807	-0.880	33.822	0.100	0.100	0.000	0.000	0.000	0.000
192	A	196	CYS	0	-0.078	-0.052	33.969	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	197	PHE	0	-0.014	-0.011	27.010	0.004	0.004	0.000	0.000	0.000	0.000
194	A	198	VAL	0	-0.003	-0.005	30.592	0.003	0.003	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.918	-0.954	32.709	0.095	0.095	0.000	0.000	0.000	0.000
196	A	200	MET	0	-0.085	-0.027	28.722	0.004	0.004	0.000	0.000	0.000	0.000
197	A	201	LEU	0	0.002	0.011	27.777	0.010	0.010	0.000	0.000	0.000	0.000
198	A	202	GLN	0	-0.020	-0.008	28.672	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	203	ASP	-1	-0.837	-0.876	27.770	0.159	0.159	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.948	0.959	27.667	-0.117	-0.117	0.000	0.000	0.000	0.000
201	A	205	ASN	0	-0.100	-0.060	23.402	0.007	0.007	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.821	-0.900	18.494	0.264	0.264	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.826	-0.900	19.615	0.320	0.320	0.000	0.000	0.000	0.000
204	A	208	VAL	0	-0.034	-0.015	21.511	0.006	0.006	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.805	0.908	23.565	-0.156	-0.156	0.000	0.000	0.000	0.000
206	A	210	ILE	0	0.023	0.021	17.759	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.815	-0.913	20.587	0.340	0.340	0.000	0.000	0.000	0.000
208	A	212	ALA	0	0.018	0.012	23.145	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	213	ILE	0	0.022	0.004	22.856	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.005	0.013	19.485	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	215	GLY	0	0.021	0.012	22.895	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.027	-0.023	25.947	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	217	SER	0	-0.006	-0.009	24.241	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	218	TYR	0	0.003	-0.006	19.303	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.729	0.866	25.817	-0.203	-0.203	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.791	0.896	25.955	-0.186	-0.186	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.814	-0.892	30.208	0.097	0.097	0.000	0.000	0.000	0.000
218	A	222	LYS	1	0.917	0.925	31.291	-0.067	-0.067	0.000	0.000	0.000	0.000
219	A	223	ARG	1	0.835	0.907	32.931	-0.105	-0.105	0.000	0.000	0.000	0.000
220	A	224	VAL	0	0.005	0.017	26.954	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	225	LEU	0	-0.025	-0.014	29.162	0.000	0.000	0.000	0.000	0.000	0.000
222	A	226	SER	0	-0.013	0.001	29.520	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	227	VAL	0	0.072	0.035	26.493	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	228	LEU	0	0.024	0.023	23.056	0.004	0.004	0.000	0.000	0.000	0.000
225	A	229	CYS	0	-0.039	-0.028	24.662	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	230	ASP	-1	-0.832	-0.919	25.959	0.045	0.045	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.797	-0.878	21.432	0.146	0.146	0.000	0.000	0.000	0.000
228	A	232	LEU	0	-0.004	0.001	20.534	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	233	LYS	1	0.856	0.909	21.750	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	234	LYS	1	0.820	0.918	20.244	-0.151	-0.151	0.000	0.000	0.000	0.000
231	A	235	ASN	0	-0.021	-0.018	16.963	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	236	THR	0	0.002	-0.002	13.728	-0.048	-0.048	0.000	0.000	0.000	0.000
233	A	237	VAL	0	-0.025	-0.008	15.254	0.011	0.011	0.000	0.000	0.000	0.000
234	A	238	TYR	0	-0.027	-0.036	14.313	0.008	0.008	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.832	-0.923	11.102	0.548	0.548	0.000	0.000	0.000	0.000
236	A	240	ASP	-1	-0.904	-0.955	13.989	0.495	0.495	0.000	0.000	0.000	0.000
237	A	241	ILE	0	-0.013	-0.015	16.641	-0.040	-0.040	0.000	0.000	0.000	0.000
238	A	242	ILE	0	0.016	0.011	14.943	-0.042	-0.042	0.000	0.000	0.000	0.000
239	A	243	GLU	-1	-0.813	-0.904	16.231	0.300	0.300	0.000	0.000	0.000	0.000
240	A	244	ALA	0	-0.052	-0.019	18.178	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	245	ALA	0	-0.008	-0.015	21.214	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	246	GLY	0	0.015	0.008	21.057	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	247	GLU	-1	-0.867	-0.929	21.300	0.203	0.203	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.029	-0.005	23.635	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	249	GLY	0	-0.012	-0.004	26.360	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	250	ASP	-1	-0.824	-0.881	28.284	0.051	0.051	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.903	0.922	28.886	-0.052	-0.052	0.000	0.000	0.000	0.000
248	A	252	THR	0	-0.049	-0.038	30.222	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	253	LEU	0	0.006	-0.001	25.116	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.023	0.001	25.615	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	255	PRO	0	0.018	0.012	26.366	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	256	VAL	0	-0.006	0.007	25.315	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	257	LEU	0	0.008	0.003	20.681	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.843	-0.915	22.136	-0.085	-0.085	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.029	-0.035	23.590	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	260	MET	0	-0.067	-0.031	19.887	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.015	0.003	19.125	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	262	TYR	0	-0.096	-0.056	19.111	-0.054	-0.054	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.802	0.922	18.494	0.030	0.030	0.000	0.000	0.000	0.000
260	A	264	PHE	0	-0.002	-0.017	13.914	0.014	0.014	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.912	-0.950	11.382	-0.690	-0.690	0.000	0.000	0.000	0.000
262	A	266	ASP	-1	-0.943	-0.966	9.380	-0.296	-0.296	0.000	0.000	0.000	0.000
263	A	267	ASN	0	-0.020	-0.008	11.932	0.179	0.179	0.000	0.000	0.000	0.000
264	A	268	GLU	-1	-0.912	-0.956	10.932	0.150	0.150	0.000	0.000	0.000	0.000
265	A	269	ILE	0	0.038	0.018	12.464	0.025	0.025	0.000	0.000	0.000	0.000
266	A	270	ILE	0	0.018	0.006	14.289	0.011	0.011	0.000	0.000	0.000	0.000
267	A	271	THR	0	0.024	0.013	17.208	0.000	0.000	0.000	0.000	0.000	0.000
268	A	272	SER	0	-0.050	-0.031	15.596	0.018	0.018	0.000	0.000	0.000	0.000
269	A	273	ALA	0	-0.017	-0.003	18.096	0.005	0.005	0.000	0.000	0.000	0.000
270	A	274	ILE	0	0.017	0.002	20.233	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	275	ASP	-1	-0.781	-0.892	21.162	0.014	0.014	0.000	0.000	0.000	0.000
272	A	276	LYS	1	0.684	0.835	19.306	-0.264	-0.264	0.000	0.000	0.000	0.000
273	A	277	LEU	0	0.004	0.018	23.763	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	278	LYS	1	0.844	0.918	24.282	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	279	ARG	1	0.874	0.944	22.438	-0.123	-0.123	0.000	0.000	0.000	0.000
276	A	280	SER	0	0.003	0.007	29.131	-0.007	-0.007	0.000	0.000	0.000	0.000

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