FMO DATABASE

FMODB ID: K2GK3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6005617.860727
FMO2-HF: Nuclear repulsion	5861323.782256
FMO2-HF: Total energy	-144294.078471
FMO2-MP2: Total energy	-144710.04024

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.
-50.602	-44.601	36.365	-18.633	-23.73	-0.111

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 : -0.095 / q_NPA : -0.082

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	-0.033	-0.017	3.194	-3.025	0.229	-0.011	-1.604	-1.639	0.002
4	A	13	LEU	0	0.084	0.022	3.270	-0.878	0.070	0.055	-0.387	-0.615	-0.003
5	A	14	PHE	0	0.043	0.016	5.649	0.119	0.119	0.000	0.000	0.000	0.000
6	A	15	ASP	-1	-0.826	-0.897	2.091	-0.390	1.675	3.569	-2.615	-3.019	-0.013
7	A	16	LYS	1	0.832	0.923	2.776	-10.318	-5.179	4.744	-3.043	-6.839	0.007
8	A	17	LEU	0	-0.030	-0.022	3.642	-0.543	-1.393	0.064	1.433	-0.647	0.001
9	A	18	LYS	1	0.831	0.930	4.051	5.605	5.835	-0.001	-0.026	-0.203	0.000
10	A	19	ASP	-1	-0.823	-0.882	1.589	-39.138	-46.830	24.429	-10.612	-6.125	-0.090
11	A	20	GLY	0	0.005	0.010	4.438	0.990	1.102	-0.001	-0.025	-0.086	0.000
12	A	21	PRO	0	-0.008	0.005	7.233	0.261	0.261	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.034	-0.033	7.016	0.213	0.213	0.000	0.000	0.000	0.000
14	A	23	LYS	1	0.830	0.901	7.639	-0.288	-0.288	0.000	0.000	0.000	0.000
15	A	24	ILE	0	-0.007	-0.004	10.692	0.006	0.006	0.000	0.000	0.000	0.000
16	A	25	SER	0	-0.013	-0.026	13.789	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	26	ILE	0	-0.033	-0.006	15.413	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	27	LEU	0	0.019	0.014	16.787	0.001	0.001	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.027	0.009	20.433	0.000	0.000	0.000	0.000	0.000	0.000
20	A	29	SER	0	0.017	0.007	24.234	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	30	GLY	0	0.032	0.009	27.399	0.002	0.002	0.000	0.000	0.000	0.000
22	A	31	ASN	0	0.023	0.028	29.615	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	32	TRP	0	0.029	-0.004	26.867	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	33	ALA	0	0.045	0.023	25.165	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	34	SER	0	-0.026	-0.025	25.515	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	35	ALA	0	0.020	0.020	27.612	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	36	ILE	0	0.017	0.016	22.828	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	37	SER	0	-0.041	-0.029	22.996	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	38	LYS	1	0.841	0.900	23.882	0.035	0.035	0.000	0.000	0.000	0.000
30	A	39	VAL	0	-0.012	0.018	23.302	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	40	VAL	0	0.043	0.003	18.796	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.011	0.006	20.598	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	42	THR	0	-0.027	-0.016	22.015	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	43	ASN	0	-0.015	-0.036	19.927	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.029	-0.010	17.514	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.853	0.930	18.109	0.094	0.094	0.000	0.000	0.000	0.000
37	A	46	ASN	0	-0.017	-0.026	20.448	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	47	ASN	0	-0.027	-0.002	17.402	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	48	TYR	0	0.035	0.020	13.118	0.022	0.022	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.015	-0.011	12.668	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	50	PHE	0	-0.068	-0.015	12.263	0.032	0.032	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.808	-0.887	10.855	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	52	ASN	0	0.007	0.003	13.674	0.024	0.024	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.938	-0.954	15.584	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	54	VAL	0	-0.016	-0.001	15.403	0.016	0.016	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.847	0.941	11.015	-0.075	-0.075	0.000	0.000	0.000	0.000
47	A	56	MET	0	-0.025	-0.025	17.486	0.001	0.001	0.000	0.000	0.000	0.000
48	A	57	TRP	0	-0.032	-0.012	19.697	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	58	ILE	0	-0.032	-0.025	21.352	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	59	ARG	1	0.932	0.969	25.111	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	60	ASP	-1	-0.827	-0.908	27.699	0.000	0.000	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.846	-0.886	29.850	0.000	0.000	0.000	0.000	0.000	0.000
53	A	62	PHE	0	0.063	0.027	32.712	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	63	VAL	0	-0.029	-0.017	34.816	0.000	0.000	0.000	0.000	0.000	0.000
55	A	64	ASN	0	-0.022	-0.028	36.861	0.000	0.000	0.000	0.000	0.000	0.000
56	A	65	GLY	0	-0.012	0.012	39.023	0.000	0.000	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.925	-0.979	35.322	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	67	ARG	1	0.820	0.898	27.566	0.006	0.006	0.000	0.000	0.000	0.000
59	A	68	MET	0	-0.033	-0.024	30.052	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	69	VAL	0	0.042	0.006	25.319	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	70	ASP	-1	-0.787	-0.877	27.564	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	71	ILE	0	-0.012	0.007	29.850	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	72	ILE	0	-0.033	-0.016	26.014	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	73	ASN	0	0.034	0.013	24.157	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	74	ASN	0	-0.065	-0.027	27.129	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	75	LYS	1	0.846	0.911	30.530	0.028	0.028	0.000	0.000	0.000	0.000
67	A	76	HIS	1	0.902	0.972	26.079	0.042	0.042	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.662	-0.825	29.976	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	78	ASN	0	0.047	0.030	29.453	0.003	0.003	0.000	0.000	0.000	0.000
70	A	79	THR	0	-0.036	-0.026	32.045	0.001	0.001	0.000	0.000	0.000	0.000
71	A	80	LYS	1	0.926	0.961	34.267	0.003	0.003	0.000	0.000	0.000	0.000
72	A	81	TYR	0	-0.102	-0.086	31.989	0.000	0.000	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.059	-0.038	30.928	0.001	0.001	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.855	0.930	34.247	0.017	0.017	0.000	0.000	0.000	0.000
75	A	84	GLY	0	-0.017	-0.010	37.036	0.000	0.000	0.000	0.000	0.000	0.000
76	A	85	VAL	0	-0.002	0.004	32.448	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	86	PRO	0	-0.036	-0.015	32.713	0.001	0.001	0.000	0.000	0.000	0.000
78	A	87	LEU	0	-0.032	-0.015	27.319	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	88	PRO	0	0.032	0.018	24.549	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	89	HIS	0	0.013	-0.016	25.425	0.005	0.005	0.000	0.000	0.000	0.000
81	A	90	ASN	0	-0.097	-0.061	20.001	0.000	0.000	0.000	0.000	0.000	0.000
82	A	91	ILE	0	-0.023	0.006	20.280	0.005	0.005	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.017	0.015	19.480	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	93	ALA	0	-0.036	-0.013	20.633	0.007	0.007	0.000	0.000	0.000	0.000
85	A	94	HIS	0	0.062	0.023	18.417	0.001	0.001	0.000	0.000	0.000	0.000
86	A	95	SER	0	0.054	0.021	22.214	0.000	0.000	0.000	0.000	0.000	0.000
87	A	96	ASP	-1	-0.884	-0.911	19.990	0.020	0.020	0.000	0.000	0.000	0.000
88	A	97	LEU	0	0.023	-0.001	18.466	0.000	0.000	0.000	0.000	0.000	0.000
89	A	98	ALA	0	0.053	0.030	16.246	0.000	0.000	0.000	0.000	0.000	0.000
90	A	99	SER	0	-0.031	-0.035	15.020	0.006	0.006	0.000	0.000	0.000	0.000
91	A	100	VAL	0	-0.054	-0.028	15.686	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	101	ILE	0	0.008	0.004	12.445	0.008	0.008	0.000	0.000	0.000	0.000
93	A	102	ASN	0	0.054	0.047	10.726	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	103	ASP	-1	-0.884	-0.944	6.835	0.217	0.217	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.051	-0.012	7.795	0.125	0.125	0.000	0.000	0.000	0.000
96	A	105	ASP	-1	-0.747	-0.850	5.706	1.047	1.047	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.027	-0.019	8.035	-0.102	-0.102	0.000	0.000	0.000	0.000
98	A	107	LEU	0	0.017	0.010	11.672	0.001	0.001	0.000	0.000	0.000	0.000
99	A	108	ILE	0	0.000	-0.007	14.166	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	109	PHE	0	0.017	-0.003	15.487	0.002	0.002	0.000	0.000	0.000	0.000
101	A	110	ILE	0	-0.025	-0.013	20.129	0.000	0.000	0.000	0.000	0.000	0.000
102	A	111	VAL	0	0.025	0.007	22.488	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	112	PRO	0	0.029	0.016	25.137	0.001	0.001	0.000	0.000	0.000	0.000
104	A	113	CYS	0	0.010	0.003	27.709	0.001	0.001	0.000	0.000	0.000	0.000
105	A	114	GLN	0	0.018	-0.006	28.707	0.002	0.002	0.000	0.000	0.000	0.000
106	A	115	TYR	0	-0.004	-0.021	27.836	0.001	0.001	0.000	0.000	0.000	0.000
107	A	116	LEU	0	0.020	0.020	22.035	0.001	0.001	0.000	0.000	0.000	0.000
108	A	117	GLU	-1	-0.739	-0.833	24.134	0.039	0.039	0.000	0.000	0.000	0.000
109	A	118	SER	0	0.012	0.007	25.047	0.002	0.002	0.000	0.000	0.000	0.000
110	A	119	VAL	0	-0.004	0.017	20.922	0.002	0.002	0.000	0.000	0.000	0.000
111	A	120	LEU	0	0.015	0.003	19.179	0.000	0.000	0.000	0.000	0.000	0.000
112	A	121	ALA	0	-0.008	-0.016	20.445	0.003	0.003	0.000	0.000	0.000	0.000
113	A	122	SER	0	-0.001	-0.017	22.098	0.003	0.003	0.000	0.000	0.000	0.000
114	A	123	ILE	0	-0.036	-0.015	15.827	0.002	0.002	0.000	0.000	0.000	0.000
115	A	124	LYS	1	0.875	0.954	17.428	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.972	-0.976	18.984	0.063	0.063	0.000	0.000	0.000	0.000
117	A	126	SER	0	0.027	0.001	19.529	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.844	-0.881	12.664	0.166	0.166	0.000	0.000	0.000	0.000
119	A	128	SER	0	-0.070	-0.043	14.444	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	129	ILE	0	-0.015	-0.015	14.656	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.874	0.931	8.330	-0.179	-0.179	0.000	0.000	0.000	0.000
122	A	131	ILE	0	-0.018	-0.008	9.890	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.006	0.006	4.486	-0.086	-0.016	-0.001	-0.007	-0.061	0.000
124	A	133	SER	0	0.030	0.001	4.188	0.005	0.155	-0.001	-0.013	-0.136	0.000
125	A	134	HIS	0	-0.090	-0.057	2.562	-4.731	-2.293	3.520	-1.720	-4.237	-0.015
126	A	135	ALA	0	-0.007	0.007	4.514	0.287	0.424	-0.001	-0.014	-0.123	0.000
127	A	136	LYS	1	0.865	0.927	7.405	0.096	0.096	0.000	0.000	0.000	0.000
128	A	137	ALA	0	0.016	0.011	10.515	0.022	0.022	0.000	0.000	0.000	0.000
129	A	138	ILE	0	-0.026	-0.004	14.031	0.003	0.003	0.000	0.000	0.000	0.000
130	A	139	SER	0	0.000	0.015	17.513	0.001	0.001	0.000	0.000	0.000	0.000
131	A	140	LEU	0	0.045	0.001	20.815	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	141	THR	0	-0.069	-0.012	23.761	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	142	LYS	1	0.785	0.871	26.486	0.006	0.006	0.000	0.000	0.000	0.000
134	A	143	GLY	0	0.004	-0.013	29.323	0.000	0.000	0.000	0.000	0.000	0.000
135	A	144	PHE	0	-0.027	-0.010	28.815	0.001	0.001	0.000	0.000	0.000	0.000
136	A	145	ILE	0	0.037	0.027	26.161	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.009	0.006	29.471	0.002	0.002	0.000	0.000	0.000	0.000
138	A	147	LYS	1	0.860	0.901	28.229	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	148	LYS	1	0.935	0.960	31.633	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	149	ASN	0	0.003	-0.005	34.886	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	150	GLN	0	-0.045	-0.022	32.998	0.000	0.000	0.000	0.000	0.000	0.000
142	A	151	MET	0	-0.018	-0.012	31.639	0.000	0.000	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.932	0.961	26.979	-0.043	-0.043	0.000	0.000	0.000	0.000
144	A	153	LEU	0	0.023	0.024	25.868	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	154	CYS	0	0.002	-0.002	23.849	0.003	0.003	0.000	0.000	0.000	0.000
146	A	155	SER	0	-0.002	-0.039	20.014	0.002	0.002	0.000	0.000	0.000	0.000
147	A	156	ASN	0	0.018	-0.003	19.756	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	157	TYR	0	0.003	-0.031	21.017	0.005	0.005	0.000	0.000	0.000	0.000
149	A	158	ILE	0	-0.008	-0.019	17.023	0.003	0.003	0.000	0.000	0.000	0.000
150	A	159	SER	0	-0.048	-0.030	16.367	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	160	ASP	-1	-0.972	-0.956	16.768	0.068	0.068	0.000	0.000	0.000	0.000
152	A	161	PHE	0	-0.089	-0.035	19.031	0.009	0.009	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.041	-0.027	14.615	0.006	0.006	0.000	0.000	0.000	0.000
154	A	163	ASN	0	-0.011	-0.013	12.937	0.026	0.026	0.000	0.000	0.000	0.000
155	A	164	ILE	0	-0.001	0.008	9.709	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	165	PRO	0	0.027	0.014	10.652	0.024	0.024	0.000	0.000	0.000	0.000
157	A	166	CYS	0	-0.040	-0.001	13.518	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	167	SER	0	-0.019	-0.001	15.947	0.007	0.007	0.000	0.000	0.000	0.000
159	A	168	ALA	0	0.004	-0.006	18.037	0.001	0.001	0.000	0.000	0.000	0.000
160	A	169	LEU	0	0.008	0.018	21.516	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	170	SER	0	-0.004	-0.014	23.323	0.001	0.001	0.000	0.000	0.000	0.000
162	A	171	GLY	0	0.103	0.039	27.111	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	172	ALA	0	-0.002	0.030	29.816	0.002	0.002	0.000	0.000	0.000	0.000
164	A	173	ASN	0	-0.059	-0.042	29.037	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	174	ILE	0	0.018	0.011	32.405	0.003	0.003	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.029	-0.023	31.914	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	176	MET	0	0.019	0.005	32.923	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	177	ASP	-1	-0.826	-0.905	35.436	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	178	VAL	0	-0.009	-0.002	28.914	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.004	-0.006	31.610	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	180	MET	0	-0.053	-0.030	32.578	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	181	GLU	-1	-0.896	-0.925	32.058	-0.048	-0.048	0.000	0.000	0.000	0.000
173	A	182	ASN	0	-0.040	-0.018	33.972	0.000	0.000	0.000	0.000	0.000	0.000
174	A	183	PHE	0	-0.019	-0.014	32.744	0.000	0.000	0.000	0.000	0.000	0.000
175	A	184	SER	0	-0.027	-0.003	31.264	0.004	0.004	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.922	-0.954	29.709	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	186	ALA	0	-0.031	-0.020	26.059	0.003	0.003	0.000	0.000	0.000	0.000
178	A	187	THR	0	0.011	0.000	25.793	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	188	ILE	0	0.002	-0.010	19.087	0.002	0.002	0.000	0.000	0.000	0.000
180	A	189	GLY	0	0.015	0.003	22.245	0.000	0.000	0.000	0.000	0.000	0.000
181	A	190	GLY	0	0.023	-0.011	18.359	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	191	ASN	0	-0.012	-0.016	18.232	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	192	ASP	-1	-0.790	-0.855	11.697	0.005	0.005	0.000	0.000	0.000	0.000
184	A	193	LYS	1	0.952	0.957	15.210	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.873	-0.943	10.564	0.002	0.002	0.000	0.000	0.000	0.000
186	A	195	SER	0	-0.037	-0.035	11.791	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	196	LEU	0	-0.054	-0.015	12.757	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	197	VAL	0	-0.015	-0.004	13.615	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	198	ILE	0	0.015	0.014	10.714	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	199	TRP	0	0.080	0.013	13.614	0.000	0.000	0.000	0.000	0.000	0.000
191	A	200	GLN	0	-0.036	-0.026	16.248	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	201	ARG	1	0.919	0.957	16.561	0.094	0.094	0.000	0.000	0.000	0.000
193	A	202	VAL	0	0.007	0.016	15.165	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	203	PHE	0	-0.001	-0.018	18.041	0.001	0.001	0.000	0.000	0.000	0.000
195	A	204	ASP	-1	-0.828	-0.883	21.489	-0.054	-0.054	0.000	0.000	0.000	0.000
196	A	205	LEU	0	0.014	0.029	23.631	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	206	PRO	0	-0.007	-0.017	26.507	0.004	0.004	0.000	0.000	0.000	0.000
198	A	207	TYR	0	0.011	0.011	28.937	0.004	0.004	0.000	0.000	0.000	0.000
199	A	208	PHE	0	-0.016	-0.013	24.593	0.006	0.006	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.876	0.928	26.596	0.049	0.049	0.000	0.000	0.000	0.000
201	A	210	ILE	0	-0.003	0.001	21.950	0.005	0.005	0.000	0.000	0.000	0.000
202	A	211	ASN	0	0.001	0.011	25.074	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	212	CYS	0	-0.054	-0.029	20.091	0.001	0.001	0.000	0.000	0.000	0.000
204	A	213	VAL	0	0.017	0.015	22.895	0.002	0.002	0.000	0.000	0.000	0.000
205	A	214	ASN	0	-0.009	-0.028	21.374	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	215	GLU	-1	-0.794	-0.861	21.980	0.045	0.045	0.000	0.000	0.000	0.000
207	A	216	THR	0	0.021	0.015	20.654	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	217	ILE	0	0.022	0.011	23.711	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	218	GLU	-1	-0.785	-0.894	26.998	0.022	0.022	0.000	0.000	0.000	0.000
210	A	219	VAL	0	0.053	0.014	25.142	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	220	GLU	-1	-0.802	-0.878	24.236	0.016	0.016	0.000	0.000	0.000	0.000
212	A	221	ILE	0	-0.012	-0.001	27.920	0.000	0.000	0.000	0.000	0.000	0.000
213	A	222	CYS	0	-0.032	-0.006	31.195	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	223	GLY	0	0.007	0.005	30.514	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	224	ALA	0	-0.016	-0.002	31.232	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	225	LEU	0	0.036	-0.005	32.892	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	226	LYS	1	0.788	0.904	33.627	0.000	0.000	0.000	0.000	0.000	0.000
218	A	227	ASN	0	-0.054	-0.034	34.665	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	228	ILE	0	0.008	0.014	38.716	0.000	0.000	0.000	0.000	0.000	0.000
220	A	229	ILE	0	0.024	0.018	39.147	0.000	0.000	0.000	0.000	0.000	0.000
221	A	230	THR	0	-0.018	-0.013	40.153	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	231	LEU	0	-0.021	-0.003	42.644	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	232	ALA	0	0.012	0.008	44.684	0.000	0.000	0.000	0.000	0.000	0.000
224	A	233	CYS	0	-0.042	-0.017	44.864	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.059	0.021	46.814	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	235	PHE	0	-0.007	-0.015	48.593	0.000	0.000	0.000	0.000	0.000	0.000
227	A	236	CYS	0	-0.043	-0.022	50.121	0.000	0.000	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.798	-0.877	49.572	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	238	GLY	0	-0.018	-0.017	52.620	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	LEU	0	-0.043	-0.025	54.505	0.000	0.000	0.000	0.000	0.000	0.000
231	A	240	ASN	0	-0.091	-0.036	56.190	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	LEU	0	-0.014	0.004	53.945	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	PRO	0	0.053	0.031	55.627	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	243	THR	0	0.081	0.014	51.595	0.001	0.001	0.000	0.000	0.000	0.000
235	A	244	ASN	0	-0.001	0.014	52.534	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	SER	0	0.029	0.013	53.340	0.000	0.000	0.000	0.000	0.000	0.000
237	A	246	LYS	1	0.840	0.903	47.925	0.002	0.002	0.000	0.000	0.000	0.000
238	A	247	SER	0	-0.003	-0.022	48.450	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.042	-0.008	48.288	0.001	0.001	0.000	0.000	0.000	0.000
240	A	249	ILE	0	0.007	0.000	47.836	0.001	0.001	0.000	0.000	0.000	0.000
241	A	250	ILE	0	0.025	0.010	43.465	0.001	0.001	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.910	0.959	44.099	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	252	ASN	0	0.009	0.003	44.407	0.001	0.001	0.000	0.000	0.000	0.000
244	A	253	GLY	0	0.062	0.029	43.657	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	ILE	0	-0.007	-0.010	39.171	0.001	0.001	0.000	0.000	0.000	0.000
246	A	255	ASN	0	-0.008	-0.012	39.864	0.001	0.001	0.000	0.000	0.000	0.000
247	A	256	GLU	-1	-0.755	-0.880	41.331	0.015	0.015	0.000	0.000	0.000	0.000
248	A	257	MET	0	-0.027	-0.007	35.753	0.002	0.002	0.000	0.000	0.000	0.000
249	A	258	ILE	0	0.003	0.009	36.579	0.002	0.002	0.000	0.000	0.000	0.000
250	A	259	LEU	0	-0.018	0.001	37.005	0.002	0.002	0.000	0.000	0.000	0.000
251	A	260	PHE	0	0.024	0.000	34.665	0.002	0.002	0.000	0.000	0.000	0.000
252	A	261	GLY	0	0.020	0.001	33.890	0.002	0.002	0.000	0.000	0.000	0.000
253	A	262	LYS	1	0.791	0.892	33.893	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	263	VAL	0	-0.015	-0.006	35.711	0.003	0.003	0.000	0.000	0.000	0.000
255	A	264	PHE	0	-0.044	-0.027	34.893	0.003	0.003	0.000	0.000	0.000	0.000
256	A	265	PHE	0	-0.049	-0.032	29.254	0.002	0.002	0.000	0.000	0.000	0.000
257	A	266	GLN	0	-0.029	-0.006	30.721	0.002	0.002	0.000	0.000	0.000	0.000
258	A	267	LYS	1	0.843	0.916	26.549	-0.035	-0.035	0.000	0.000	0.000	0.000
259	A	268	PHE	0	0.003	-0.016	32.043	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	269	ASN	0	0.012	0.002	29.652	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	270	GLU	-1	-0.738	-0.878	32.703	0.015	0.015	0.000	0.000	0.000	0.000
262	A	271	ASN	0	-0.035	-0.022	32.712	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	272	ILE	0	0.011	0.015	28.286	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	273	LEU	0	-0.040	-0.028	31.773	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	274	LEU	0	-0.021	-0.016	34.285	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	275	GLU	-1	-0.854	-0.900	28.413	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	276	SER	0	0.070	0.030	29.938	0.002	0.002	0.000	0.000	0.000	0.000
268	A	277	CYS	0	-0.039	-0.020	28.713	0.001	0.001	0.000	0.000	0.000	0.000
269	A	278	GLY	0	0.008	0.010	30.863	0.002	0.002	0.000	0.000	0.000	0.000
270	A	279	PHE	0	-0.006	-0.014	33.882	0.000	0.000	0.000	0.000	0.000	0.000
271	A	280	ALA	0	0.055	0.030	34.758	0.000	0.000	0.000	0.000	0.000	0.000
272	A	281	ASP	-1	-0.662	-0.803	32.939	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	282	ILE	0	-0.049	0.003	35.356	0.001	0.001	0.000	0.000	0.000	0.000
274	A	283	ILE	0	-0.016	-0.014	38.304	0.000	0.000	0.000	0.000	0.000	0.000
275	A	284	THR	0	0.009	-0.008	36.547	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	285	SER	0	-0.048	-0.039	36.945	0.000	0.000	0.000	0.000	0.000	0.000
277	A	286	PHE	0	-0.039	-0.024	39.208	0.000	0.000	0.000	0.000	0.000	0.000
278	A	287	LEU	0	-0.061	-0.013	42.474	0.000	0.000	0.000	0.000	0.000	0.000
279	A	288	ALA	0	0.041	0.032	40.256	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	289	GLY	0	0.003	0.013	41.201	0.001	0.001	0.000	0.000	0.000	0.000
281	A	290	ARG	1	0.935	0.950	41.838	0.005	0.005	0.000	0.000	0.000	0.000
282	A	291	ASN	0	0.058	0.017	38.889	0.001	0.001	0.000	0.000	0.000	0.000
283	A	292	ALA	0	0.087	0.052	43.237	0.001	0.001	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.866	0.916	45.695	0.001	0.001	0.000	0.000	0.000	0.000
285	A	294	CYS	0	0.015	0.008	45.550	0.000	0.000	0.000	0.000	0.000	0.000
286	A	295	SER	0	0.016	0.013	45.424	0.001	0.001	0.000	0.000	0.000	0.000
287	A	296	ALA	0	-0.018	-0.002	48.108	0.000	0.000	0.000	0.000	0.000	0.000
288	A	297	GLU	-1	-0.787	-0.873	50.944	0.001	0.001	0.000	0.000	0.000	0.000
289	A	298	PHE	0	0.018	0.008	50.076	0.000	0.000	0.000	0.000	0.000	0.000
290	A	299	ILE	0	-0.007	0.004	52.100	0.000	0.000	0.000	0.000	0.000	0.000
291	A	300	LYS	1	0.844	0.916	54.028	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	301	SER	0	-0.035	-0.020	55.378	0.000	0.000	0.000	0.000	0.000	0.000
293	A	302	THR	0	-0.069	-0.045	56.158	0.000	0.000	0.000	0.000	0.000	0.000
294	A	303	PRO	0	0.055	0.038	55.453	0.000	0.000	0.000	0.000	0.000	0.000
295	A	304	LYS	1	0.860	0.939	57.171	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	305	LYS	1	0.834	0.918	53.773	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	306	THR	0	0.032	0.019	50.897	0.000	0.000	0.000	0.000	0.000	0.000
298	A	307	TRP	0	0.015	-0.032	46.410	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	308	GLU	-1	-0.917	-0.949	46.390	0.009	0.009	0.000	0.000	0.000	0.000
300	A	309	GLU	-1	-0.818	-0.899	47.645	0.004	0.004	0.000	0.000	0.000	0.000
301	A	310	LEU	0	0.011	0.009	49.028	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	311	GLU	-1	-0.771	-0.860	43.089	0.008	0.008	0.000	0.000	0.000	0.000
303	A	312	ASN	0	-0.029	-0.020	45.505	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	313	GLU	-1	-0.821	-0.902	47.210	0.001	0.001	0.000	0.000	0.000	0.000
305	A	314	ILE	0	-0.038	-0.023	46.742	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.066	-0.035	41.892	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	316	LYS	1	0.791	0.891	42.669	0.001	0.001	0.000	0.000	0.000	0.000
308	A	317	GLY	0	0.062	0.041	43.123	0.000	0.000	0.000	0.000	0.000	0.000
309	A	318	GLN	0	-0.048	-0.003	36.781	0.002	0.002	0.000	0.000	0.000	0.000
310	A	319	LYS	1	0.851	0.899	38.442	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	320	LEU	0	-0.034	-0.022	39.212	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	321	GLN	0	0.034	0.014	32.721	0.002	0.002	0.000	0.000	0.000	0.000
313	A	322	GLY	0	0.010	0.003	37.872	0.001	0.001	0.000	0.000	0.000	0.000
314	A	323	THR	0	0.061	0.023	40.195	0.001	0.001	0.000	0.000	0.000	0.000
315	A	324	VAL	0	0.001	0.001	36.994	0.001	0.001	0.000	0.000	0.000	0.000
316	A	325	THR	0	-0.007	-0.034	35.583	0.002	0.002	0.000	0.000	0.000	0.000
317	A	326	LEU	0	0.011	0.011	37.791	0.001	0.001	0.000	0.000	0.000	0.000
318	A	327	LYS	1	0.969	1.004	40.368	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	328	TYR	0	-0.044	-0.039	36.787	0.001	0.001	0.000	0.000	0.000	0.000
320	A	329	VAL	0	0.016	0.017	37.152	0.002	0.002	0.000	0.000	0.000	0.000
321	A	330	TYR	0	-0.028	-0.034	39.105	0.001	0.001	0.000	0.000	0.000	0.000
322	A	331	HIS	0	-0.047	-0.013	39.498	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	332	MET	0	0.005	0.017	34.294	0.001	0.001	0.000	0.000	0.000	0.000
324	A	333	ILE	0	0.024	0.016	39.911	0.001	0.001	0.000	0.000	0.000	0.000
325	A	334	LYS	1	0.939	0.968	42.575	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	335	GLU	-1	-0.861	-0.904	39.212	0.035	0.035	0.000	0.000	0.000	0.000
327	A	336	LYS	1	0.864	0.929	38.277	-0.035	-0.035	0.000	0.000	0.000	0.000
328	A	337	ASN	0	-0.074	-0.030	43.631	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	338	MET	0	0.052	0.030	41.922	0.000	0.000	0.000	0.000	0.000	0.000
330	A	339	THR	0	0.004	-0.007	46.356	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	340	ASN	0	-0.055	-0.022	48.043	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	341	GLU	-1	-0.868	-0.939	45.957	0.020	0.020	0.000	0.000	0.000	0.000
333	A	342	PHE	0	-0.060	-0.023	40.735	0.000	0.000	0.000	0.000	0.000	0.000
334	A	343	PRO	0	0.045	0.032	46.277	0.000	0.000	0.000	0.000	0.000	0.000
335	A	344	LEU	0	-0.014	-0.008	45.714	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	345	PHE	0	-0.003	-0.027	40.168	0.000	0.000	0.000	0.000	0.000	0.000
337	A	346	THR	0	-0.004	-0.006	45.549	0.001	0.001	0.000	0.000	0.000	0.000
338	A	347	VAL	0	-0.016	-0.008	48.225	0.000	0.000	0.000	0.000	0.000	0.000
339	A	348	LEU	0	0.005	0.008	45.543	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	349	HIS	0	-0.042	-0.005	44.581	0.000	0.000	0.000	0.000	0.000	0.000
341	A	350	LYS	1	0.860	0.913	47.695	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	351	ILE	0	-0.033	-0.012	51.335	0.000	0.000	0.000	0.000	0.000	0.000
343	A	352	SER	0	-0.048	-0.031	47.479	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	353	PHE	0	-0.050	-0.038	44.331	0.000	0.000	0.000	0.000	0.000	0.000
345	A	354	GLU	-1	-0.808	-0.865	49.842	0.016	0.016	0.000	0.000	0.000	0.000
346	A	355	ASN	0	-0.037	-0.013	52.933	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	356	GLU	-1	-0.854	-0.880	54.379	0.011	0.011	0.000	0.000	0.000	0.000
348	A	357	ASP	-1	-0.770	-0.852	56.027	0.006	0.006	0.000	0.000	0.000	0.000
349	A	358	PRO	0	0.073	0.023	55.425	0.000	0.000	0.000	0.000	0.000	0.000
350	A	359	SER	0	-0.036	-0.046	56.342	0.000	0.000	0.000	0.000	0.000	0.000
351	A	360	SER	0	-0.106	-0.107	56.374	0.000	0.000	0.000	0.000	0.000	0.000
352	A	361	LEU	0	0.030	0.036	50.633	0.001	0.001	0.000	0.000	0.000	0.000
353	A	362	LEU	0	0.028	0.001	54.398	0.000	0.000	0.000	0.000	0.000	0.000
354	A	363	LYS	1	0.914	0.955	56.640	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	364	THR	0	-0.026	-0.010	52.174	0.001	0.001	0.000	0.000	0.000	0.000
356	A	365	PHE	0	-0.038	-0.026	49.641	0.000	0.000	0.000	0.000	0.000	0.000
357	A	366	MET	0	-0.045	-0.002	55.461	0.000	0.000	0.000	0.000	0.000	0.000
358	A	367	ASN	0	-0.029	-0.026	56.844	0.001	0.001	0.000	0.000	0.000	0.000
359	A	368	ASN	0	0.031	0.014	60.566	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	369	LYS	1	0.907	0.960	56.021	-0.011	-0.011	0.000	0.000	0.000	0.000
361	A	370	ILE	0	0.027	0.011	58.327	0.000	0.000	0.000	0.000	0.000	0.000
362	A	371	ASN	0	-0.011	-0.005	51.018	0.001	0.001	0.000	0.000	0.000	0.000
363	A	372	GLN	0	-0.009	0.009	51.300	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:TYR)