FMO DATABASE

FMODB ID: 4LJQN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6014714.16372
FMO2-HF: Nuclear repulsion	5870419.475423
FMO2-HF: Total energy	-144294.688297
FMO2-MP2: Total energy	-144710.694676

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.
-45.238	-37.954	32.056	-17.082	-22.255	-0.11

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 : -0.086 / q_NPA : -0.074

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	3.387	-2.598	0.234	-0.013	-1.429	-1.390	0.000
4	A	13	LEU	0	0.077	0.025	3.645	-0.624	-0.071	0.010	-0.153	-0.409	-0.001
5	A	14	PHE	0	0.024	0.012	5.967	0.027	0.027	0.000	0.000	0.000	0.000
6	A	15	ASP	-1	-0.797	-0.890	2.111	0.206	2.175	3.859	-2.888	-2.940	-0.016
7	A	16	LYS	1	0.825	0.925	2.586	-10.427	-5.906	3.961	-2.564	-5.918	-0.002
8	A	17	LEU	0	-0.016	-0.017	3.822	-0.944	-1.401	0.050	0.885	-0.479	0.002
9	A	18	LYS	1	0.790	0.892	3.302	8.112	8.534	0.002	-0.092	-0.331	0.000
10	A	19	ASP	-1	-0.793	-0.853	1.650	-37.587	-42.818	19.887	-8.933	-5.724	-0.080
11	A	20	GLY	0	0.016	0.007	4.338	1.274	1.384	-0.001	-0.021	-0.087	0.000
12	A	21	PRO	0	-0.007	0.015	7.016	0.244	0.244	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.037	-0.036	7.522	0.189	0.189	0.000	0.000	0.000	0.000
14	A	23	LYS	1	0.825	0.900	7.543	-0.173	-0.173	0.000	0.000	0.000	0.000
15	A	24	ILE	0	-0.006	-0.006	10.849	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	25	SER	0	-0.029	-0.031	13.976	0.005	0.005	0.000	0.000	0.000	0.000
17	A	26	ILE	0	-0.018	-0.006	15.586	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	27	LEU	0	0.012	0.006	16.741	0.003	0.003	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.016	-0.002	20.655	0.001	0.001	0.000	0.000	0.000	0.000
20	A	29	SER	0	-0.015	-0.011	24.502	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	30	GLY	0	0.029	0.007	27.818	0.002	0.002	0.000	0.000	0.000	0.000
22	A	31	ASN	0	0.015	0.029	29.972	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	32	TRP	0	-0.002	-0.026	26.796	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	33	ALA	0	0.050	0.025	25.549	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	34	SER	0	-0.017	-0.015	25.988	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	35	ALA	0	0.012	0.015	28.119	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	36	ILE	0	0.021	0.016	23.020	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	37	SER	0	-0.039	-0.031	23.607	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	38	LYS	1	0.832	0.905	24.505	0.049	0.049	0.000	0.000	0.000	0.000
30	A	39	VAL	0	0.000	0.024	23.458	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	40	VAL	0	0.042	0.011	18.917	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.010	0.001	20.822	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	42	THR	0	-0.013	-0.013	22.402	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	43	ASN	0	-0.021	-0.036	20.200	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.027	-0.017	17.782	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.835	0.926	18.489	0.103	0.103	0.000	0.000	0.000	0.000
37	A	46	ASN	0	0.001	-0.011	20.883	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	47	ASN	0	-0.010	0.010	17.280	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	48	TYR	0	0.036	0.017	12.904	0.026	0.026	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.016	-0.007	12.835	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	50	PHE	0	-0.054	-0.027	12.484	0.018	0.018	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.819	-0.886	11.160	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	52	ASN	0	0.005	0.000	13.738	0.025	0.025	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.940	-0.959	15.711	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	54	VAL	0	-0.012	-0.009	16.053	0.005	0.005	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.835	0.932	11.488	0.014	0.014	0.000	0.000	0.000	0.000
47	A	56	MET	0	-0.023	-0.021	18.079	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	57	TRP	0	-0.017	-0.001	19.925	0.002	0.002	0.000	0.000	0.000	0.000
49	A	58	ILE	0	-0.035	-0.024	21.573	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	59	ARG	1	0.901	0.954	25.322	0.017	0.017	0.000	0.000	0.000	0.000
51	A	60	ASP	-1	-0.801	-0.888	27.972	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.818	-0.861	29.807	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	62	PHE	0	0.035	0.009	32.775	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	63	VAL	0	-0.028	-0.012	35.618	0.000	0.000	0.000	0.000	0.000	0.000
55	A	64	ASN	0	-0.052	-0.036	37.868	0.000	0.000	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.020	0.010	39.741	0.000	0.000	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.886	-0.940	35.583	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	67	ARG	1	0.811	0.870	28.132	0.025	0.025	0.000	0.000	0.000	0.000
59	A	68	MET	0	-0.038	-0.027	30.340	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	69	VAL	0	0.044	0.018	25.627	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	70	ASP	-1	-0.785	-0.860	27.898	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	71	ILE	0	-0.020	-0.003	29.956	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	72	ILE	0	-0.032	-0.020	26.190	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	73	ASN	0	0.027	-0.003	24.536	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	74	ASN	0	-0.071	-0.028	27.250	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	75	LYS	1	0.845	0.901	30.609	0.039	0.039	0.000	0.000	0.000	0.000
67	A	76	HIS	1	0.888	0.975	25.924	0.056	0.056	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.652	-0.808	30.251	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	78	ASN	0	0.067	0.035	29.749	0.003	0.003	0.000	0.000	0.000	0.000
70	A	79	THR	0	-0.032	-0.025	32.311	0.001	0.001	0.000	0.000	0.000	0.000
71	A	80	LYS	1	0.914	0.960	34.530	0.021	0.021	0.000	0.000	0.000	0.000
72	A	81	TYR	0	-0.111	-0.088	32.338	0.002	0.002	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.035	-0.037	31.172	0.000	0.000	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.825	0.914	34.758	0.029	0.029	0.000	0.000	0.000	0.000
75	A	84	GLY	0	0.000	0.001	37.492	0.001	0.001	0.000	0.000	0.000	0.000
76	A	85	VAL	0	-0.013	-0.004	33.004	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	86	PRO	0	-0.049	-0.023	32.844	0.000	0.000	0.000	0.000	0.000	0.000
78	A	87	LEU	0	-0.020	-0.009	27.443	0.000	0.000	0.000	0.000	0.000	0.000
79	A	88	PRO	0	0.029	0.017	24.706	0.000	0.000	0.000	0.000	0.000	0.000
80	A	89	HIS	0	0.015	-0.010	25.699	0.003	0.003	0.000	0.000	0.000	0.000
81	A	90	ASN	0	-0.072	-0.039	20.379	0.004	0.004	0.000	0.000	0.000	0.000
82	A	91	ILE	0	-0.031	-0.003	20.828	0.001	0.001	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.009	0.008	19.937	0.001	0.001	0.000	0.000	0.000	0.000
84	A	93	ALA	0	-0.011	0.000	21.087	0.002	0.002	0.000	0.000	0.000	0.000
85	A	94	HIS	0	0.043	0.014	18.783	0.003	0.003	0.000	0.000	0.000	0.000
86	A	95	SER	0	0.034	0.010	22.712	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	96	ASP	-1	-0.863	-0.904	20.565	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	97	LEU	0	0.036	0.004	18.536	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	98	ALA	0	0.034	0.024	16.574	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	99	SER	0	-0.022	-0.034	15.563	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	100	VAL	0	-0.042	-0.014	15.922	0.001	0.001	0.000	0.000	0.000	0.000
92	A	101	ILE	0	0.007	0.009	12.624	0.001	0.001	0.000	0.000	0.000	0.000
93	A	102	ASN	0	0.056	0.047	10.842	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	103	ASP	-1	-0.877	-0.941	7.349	0.092	0.092	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.037	-0.008	8.348	0.085	0.085	0.000	0.000	0.000	0.000
96	A	105	ASP	-1	-0.749	-0.857	5.966	0.703	0.703	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.033	-0.022	8.324	-0.087	-0.087	0.000	0.000	0.000	0.000
98	A	107	LEU	0	0.025	0.017	11.551	0.011	0.011	0.000	0.000	0.000	0.000
99	A	108	ILE	0	-0.005	-0.012	14.342	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	109	PHE	0	0.017	0.003	15.678	0.006	0.006	0.000	0.000	0.000	0.000
101	A	110	ILE	0	-0.003	-0.011	20.323	0.003	0.003	0.000	0.000	0.000	0.000
102	A	111	VAL	0	0.014	0.008	22.708	0.002	0.002	0.000	0.000	0.000	0.000
103	A	112	PRO	0	0.022	0.012	25.412	0.001	0.001	0.000	0.000	0.000	0.000
104	A	113	CYS	0	0.017	0.005	27.831	0.000	0.000	0.000	0.000	0.000	0.000
105	A	114	GLN	0	0.022	-0.006	28.864	0.000	0.000	0.000	0.000	0.000	0.000
106	A	115	TYR	0	0.007	-0.004	28.080	0.002	0.002	0.000	0.000	0.000	0.000
107	A	116	LEU	0	0.014	0.022	22.155	0.000	0.000	0.000	0.000	0.000	0.000
108	A	117	GLU	-1	-0.726	-0.833	24.223	0.003	0.003	0.000	0.000	0.000	0.000
109	A	118	SER	0	-0.003	0.000	25.302	0.000	0.000	0.000	0.000	0.000	0.000
110	A	119	VAL	0	-0.009	0.014	20.998	0.001	0.001	0.000	0.000	0.000	0.000
111	A	120	LEU	0	0.002	-0.005	19.460	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	121	ALA	0	-0.006	-0.011	20.693	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	122	SER	0	0.003	-0.016	22.074	0.001	0.001	0.000	0.000	0.000	0.000
114	A	123	ILE	0	-0.039	-0.018	15.897	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	124	LYS	1	0.824	0.920	17.178	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.960	-0.977	19.169	0.018	0.018	0.000	0.000	0.000	0.000
117	A	126	SER	0	0.019	-0.004	19.461	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.825	-0.864	12.786	0.009	0.009	0.000	0.000	0.000	0.000
119	A	128	SER	0	-0.051	-0.031	14.216	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	129	ILE	0	-0.019	-0.010	14.887	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.814	0.886	8.662	0.069	0.069	0.000	0.000	0.000	0.000
122	A	131	ILE	0	0.013	0.005	9.352	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.017	0.012	4.282	-0.121	-0.032	-0.001	-0.010	-0.078	0.000
124	A	133	SER	0	0.003	-0.011	3.656	0.002	0.258	0.000	-0.045	-0.211	0.000
125	A	134	HIS	0	-0.082	-0.051	2.518	-3.997	-1.924	4.303	-1.814	-4.561	-0.013
126	A	135	ALA	0	-0.010	0.009	4.465	0.260	0.407	-0.001	-0.018	-0.127	0.000
127	A	136	LYS	1	0.840	0.908	7.272	0.181	0.181	0.000	0.000	0.000	0.000
128	A	137	ALA	0	0.025	0.012	10.504	0.019	0.019	0.000	0.000	0.000	0.000
129	A	138	ILE	0	-0.044	-0.013	14.166	0.007	0.007	0.000	0.000	0.000	0.000
130	A	139	SER	0	-0.021	-0.014	17.494	0.001	0.001	0.000	0.000	0.000	0.000
131	A	140	LEU	0	0.049	0.010	20.770	0.001	0.001	0.000	0.000	0.000	0.000
132	A	141	THR	0	-0.058	-0.010	23.754	0.001	0.001	0.000	0.000	0.000	0.000
133	A	142	LYS	1	0.818	0.887	26.584	0.028	0.028	0.000	0.000	0.000	0.000
134	A	143	GLY	0	0.022	0.002	29.122	0.001	0.001	0.000	0.000	0.000	0.000
135	A	144	PHE	0	-0.049	-0.013	28.915	0.000	0.000	0.000	0.000	0.000	0.000
136	A	145	ILE	0	0.040	0.028	26.348	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.005	0.003	29.703	0.002	0.002	0.000	0.000	0.000	0.000
138	A	147	LYS	1	0.851	0.903	28.136	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	148	LYS	1	0.945	0.964	31.764	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	149	ASN	0	0.020	-0.003	34.942	0.000	0.000	0.000	0.000	0.000	0.000
141	A	150	GLN	0	-0.058	-0.033	33.091	0.000	0.000	0.000	0.000	0.000	0.000
142	A	151	MET	0	-0.019	-0.023	31.544	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.897	0.950	27.144	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	153	LEU	0	0.016	0.025	25.626	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	154	CYS	0	-0.020	-0.002	24.222	0.002	0.002	0.000	0.000	0.000	0.000
146	A	155	SER	0	0.030	-0.031	19.965	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	156	ASN	0	0.001	-0.007	19.892	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	157	TYR	0	0.025	-0.024	20.992	0.002	0.002	0.000	0.000	0.000	0.000
149	A	158	ILE	0	0.003	-0.008	17.207	0.000	0.000	0.000	0.000	0.000	0.000
150	A	159	SER	0	-0.033	-0.024	16.519	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	160	ASP	-1	-0.965	-0.972	16.912	0.016	0.016	0.000	0.000	0.000	0.000
152	A	161	PHE	0	-0.055	-0.015	19.652	0.007	0.007	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.039	-0.013	14.673	0.001	0.001	0.000	0.000	0.000	0.000
154	A	163	ASN	0	-0.020	-0.020	12.582	0.043	0.043	0.000	0.000	0.000	0.000
155	A	164	ILE	0	0.009	0.021	9.424	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	165	PRO	0	0.009	0.004	10.407	0.036	0.036	0.000	0.000	0.000	0.000
157	A	166	CYS	0	-0.051	0.005	13.221	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	167	SER	0	-0.011	-0.002	15.845	0.013	0.013	0.000	0.000	0.000	0.000
159	A	168	ALA	0	0.009	-0.006	17.844	0.000	0.000	0.000	0.000	0.000	0.000
160	A	169	LEU	0	0.014	0.015	21.337	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	170	SER	0	-0.011	-0.010	23.458	0.002	0.002	0.000	0.000	0.000	0.000
162	A	171	GLY	0	0.094	0.032	27.282	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.011	0.024	29.946	0.002	0.002	0.000	0.000	0.000	0.000
164	A	173	ASN	0	-0.040	-0.034	29.266	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	174	ILE	0	0.008	0.005	32.615	0.003	0.003	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.012	-0.008	31.990	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	176	MET	0	0.019	0.008	33.002	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	177	ASP	-1	-0.844	-0.923	35.489	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	178	VAL	0	0.026	0.011	28.996	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.004	0.002	31.671	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	180	MET	0	-0.031	-0.022	32.645	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	181	GLU	-1	-0.840	-0.896	31.696	-0.060	-0.060	0.000	0.000	0.000	0.000
173	A	182	ASN	0	-0.056	-0.026	33.903	0.001	0.001	0.000	0.000	0.000	0.000
174	A	183	PHE	0	-0.042	-0.021	33.138	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	184	SER	0	-0.024	-0.005	31.476	0.004	0.004	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.941	-0.964	29.846	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	186	ALA	0	-0.035	-0.026	26.213	0.003	0.003	0.000	0.000	0.000	0.000
178	A	187	THR	0	-0.004	-0.017	25.577	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	188	ILE	0	-0.006	-0.007	18.937	0.001	0.001	0.000	0.000	0.000	0.000
180	A	189	GLY	0	0.010	0.001	22.077	0.002	0.002	0.000	0.000	0.000	0.000
181	A	190	GLY	0	0.028	-0.012	18.255	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	191	ASN	0	-0.028	-0.019	18.446	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	192	ASP	-1	-0.783	-0.846	11.876	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	193	LYS	1	0.935	0.957	15.248	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.859	-0.939	10.787	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	195	SER	0	-0.030	-0.043	12.019	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	196	LEU	0	-0.060	-0.016	13.068	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	197	VAL	0	-0.031	-0.013	14.136	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	198	ILE	0	0.013	0.017	10.914	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	199	TRP	0	0.059	0.003	13.527	0.001	0.001	0.000	0.000	0.000	0.000
191	A	200	GLN	0	0.003	-0.007	16.311	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	201	ARG	1	0.883	0.935	17.037	0.117	0.117	0.000	0.000	0.000	0.000
193	A	202	VAL	0	0.012	0.026	15.245	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	203	PHE	0	-0.006	-0.020	18.263	0.004	0.004	0.000	0.000	0.000	0.000
195	A	204	ASP	-1	-0.820	-0.880	21.816	-0.070	-0.070	0.000	0.000	0.000	0.000
196	A	205	LEU	0	0.036	0.035	23.953	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	206	PRO	0	-0.031	-0.030	26.932	0.005	0.005	0.000	0.000	0.000	0.000
198	A	207	TYR	0	-0.029	-0.013	29.512	0.003	0.003	0.000	0.000	0.000	0.000
199	A	208	PHE	0	0.000	-0.008	24.766	0.005	0.005	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.868	0.926	26.650	0.064	0.064	0.000	0.000	0.000	0.000
201	A	210	ILE	0	-0.009	-0.007	22.002	0.004	0.004	0.000	0.000	0.000	0.000
202	A	211	ASN	0	-0.001	0.006	24.824	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	212	CYS	0	-0.053	-0.030	20.107	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	213	VAL	0	0.011	0.009	22.873	0.004	0.004	0.000	0.000	0.000	0.000
205	A	214	ASN	0	0.018	-0.007	21.248	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	215	GLU	-1	-0.801	-0.885	22.078	0.021	0.021	0.000	0.000	0.000	0.000
207	A	216	THR	0	0.022	0.030	20.430	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	217	ILE	0	0.014	0.007	23.372	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	218	GLU	-1	-0.719	-0.856	26.636	0.005	0.005	0.000	0.000	0.000	0.000
210	A	219	VAL	0	0.050	0.025	25.072	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	220	GLU	-1	-0.766	-0.845	24.058	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	221	ILE	0	-0.018	-0.005	27.727	0.000	0.000	0.000	0.000	0.000	0.000
213	A	222	CYS	0	-0.034	-0.014	31.033	0.001	0.001	0.000	0.000	0.000	0.000
214	A	223	GLY	0	0.012	0.006	30.187	0.000	0.000	0.000	0.000	0.000	0.000
215	A	224	ALA	0	0.003	0.007	31.237	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	225	LEU	0	0.046	0.003	32.989	0.000	0.000	0.000	0.000	0.000	0.000
217	A	226	LYS	1	0.800	0.909	33.231	0.019	0.019	0.000	0.000	0.000	0.000
218	A	227	ASN	0	-0.048	-0.023	34.363	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	228	ILE	0	-0.014	0.003	38.477	0.000	0.000	0.000	0.000	0.000	0.000
220	A	229	ILE	0	0.014	0.015	39.015	0.000	0.000	0.000	0.000	0.000	0.000
221	A	230	THR	0	-0.013	-0.011	40.038	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	231	LEU	0	-0.016	0.002	42.544	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	ALA	0	0.017	0.005	44.696	0.000	0.000	0.000	0.000	0.000	0.000
224	A	233	CYS	0	-0.050	-0.016	44.758	0.000	0.000	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.059	0.022	46.681	0.000	0.000	0.000	0.000	0.000	0.000
226	A	235	PHE	0	-0.009	-0.023	48.499	0.000	0.000	0.000	0.000	0.000	0.000
227	A	236	CYS	0	-0.029	-0.016	49.946	0.000	0.000	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.793	-0.872	49.510	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	238	GLY	0	-0.015	-0.016	52.519	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	LEU	0	-0.049	-0.026	54.388	0.000	0.000	0.000	0.000	0.000	0.000
231	A	240	ASN	0	-0.092	-0.038	55.948	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	LEU	0	-0.010	0.004	53.782	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	PRO	0	0.041	0.026	55.423	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	243	THR	0	0.066	0.006	51.462	0.000	0.000	0.000	0.000	0.000	0.000
235	A	244	ASN	0	0.001	0.018	52.241	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	SER	0	0.040	0.017	53.008	0.000	0.000	0.000	0.000	0.000	0.000
237	A	246	LYS	1	0.840	0.903	47.775	0.010	0.010	0.000	0.000	0.000	0.000
238	A	247	SER	0	-0.003	-0.016	48.335	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.036	-0.008	48.121	0.000	0.000	0.000	0.000	0.000	0.000
240	A	249	ILE	0	0.005	0.002	47.666	0.001	0.001	0.000	0.000	0.000	0.000
241	A	250	ILE	0	0.024	0.006	43.339	0.000	0.000	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.900	0.948	43.929	0.001	0.001	0.000	0.000	0.000	0.000
243	A	252	ASN	0	0.007	0.011	44.363	0.001	0.001	0.000	0.000	0.000	0.000
244	A	253	GLY	0	0.063	0.031	43.301	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	ILE	0	-0.005	-0.012	39.216	0.000	0.000	0.000	0.000	0.000	0.000
246	A	255	ASN	0	-0.019	-0.014	39.859	0.000	0.000	0.000	0.000	0.000	0.000
247	A	256	GLU	-1	-0.748	-0.874	41.196	0.005	0.005	0.000	0.000	0.000	0.000
248	A	257	MET	0	-0.022	-0.004	35.549	0.001	0.001	0.000	0.000	0.000	0.000
249	A	258	ILE	0	-0.005	0.003	36.438	0.001	0.001	0.000	0.000	0.000	0.000
250	A	259	LEU	0	-0.020	0.001	36.888	0.002	0.002	0.000	0.000	0.000	0.000
251	A	260	PHE	0	0.016	-0.004	34.573	0.002	0.002	0.000	0.000	0.000	0.000
252	A	261	GLY	0	0.019	-0.002	33.424	0.002	0.002	0.000	0.000	0.000	0.000
253	A	262	LYS	1	0.790	0.880	33.754	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	263	VAL	0	0.001	0.012	35.917	0.002	0.002	0.000	0.000	0.000	0.000
255	A	264	PHE	0	-0.047	-0.027	34.697	0.002	0.002	0.000	0.000	0.000	0.000
256	A	265	PHE	0	-0.035	-0.026	29.055	0.001	0.001	0.000	0.000	0.000	0.000
257	A	266	GLN	0	-0.047	-0.016	30.563	0.003	0.003	0.000	0.000	0.000	0.000
258	A	267	LYS	1	0.786	0.877	27.046	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	268	PHE	0	-0.001	-0.015	32.025	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	269	ASN	0	0.019	0.009	30.028	0.001	0.001	0.000	0.000	0.000	0.000
261	A	270	GLU	-1	-0.738	-0.875	32.945	0.004	0.004	0.000	0.000	0.000	0.000
262	A	271	ASN	0	-0.027	-0.019	33.108	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	272	ILE	0	-0.019	-0.004	28.545	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	273	LEU	0	0.001	-0.013	32.037	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	274	LEU	0	-0.055	-0.027	34.867	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	275	GLU	-1	-0.768	-0.835	29.045	-0.030	-0.030	0.000	0.000	0.000	0.000
267	A	276	SER	0	0.063	0.027	29.834	0.002	0.002	0.000	0.000	0.000	0.000
268	A	277	CYS	0	-0.093	-0.050	28.430	0.002	0.002	0.000	0.000	0.000	0.000
269	A	278	GLY	0	0.054	0.028	30.584	0.002	0.002	0.000	0.000	0.000	0.000
270	A	279	PHE	0	-0.039	-0.027	33.798	0.000	0.000	0.000	0.000	0.000	0.000
271	A	280	ALA	0	0.065	0.039	34.710	0.000	0.000	0.000	0.000	0.000	0.000
272	A	281	ASP	-1	-0.692	-0.815	32.667	-0.022	-0.022	0.000	0.000	0.000	0.000
273	A	282	ILE	0	-0.042	-0.001	35.144	0.001	0.001	0.000	0.000	0.000	0.000
274	A	283	ILE	0	-0.020	-0.017	38.001	0.001	0.001	0.000	0.000	0.000	0.000
275	A	284	THR	0	-0.001	-0.016	36.399	0.000	0.000	0.000	0.000	0.000	0.000
276	A	285	SER	0	-0.066	-0.046	36.972	0.000	0.000	0.000	0.000	0.000	0.000
277	A	286	PHE	0	-0.035	-0.027	39.098	0.001	0.001	0.000	0.000	0.000	0.000
278	A	287	LEU	0	-0.028	0.001	42.420	0.001	0.001	0.000	0.000	0.000	0.000
279	A	288	ALA	0	0.047	0.035	40.338	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	289	GLY	0	-0.002	0.013	41.008	0.001	0.001	0.000	0.000	0.000	0.000
281	A	290	ARG	1	0.918	0.933	41.756	0.017	0.017	0.000	0.000	0.000	0.000
282	A	291	ASN	0	0.060	0.033	38.669	0.001	0.001	0.000	0.000	0.000	0.000
283	A	292	ALA	0	0.094	0.057	43.131	0.001	0.001	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.865	0.923	45.778	0.010	0.010	0.000	0.000	0.000	0.000
285	A	294	CYS	0	0.022	0.001	45.708	0.001	0.001	0.000	0.000	0.000	0.000
286	A	295	SER	0	0.002	0.007	45.428	0.001	0.001	0.000	0.000	0.000	0.000
287	A	296	ALA	0	0.003	0.005	48.117	0.001	0.001	0.000	0.000	0.000	0.000
288	A	297	GLU	-1	-0.799	-0.873	51.008	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	298	PHE	0	0.043	0.039	50.155	0.000	0.000	0.000	0.000	0.000	0.000
290	A	299	ILE	0	-0.030	-0.001	52.119	0.001	0.001	0.000	0.000	0.000	0.000
291	A	300	LYS	1	0.861	0.917	53.971	0.007	0.007	0.000	0.000	0.000	0.000
292	A	301	SER	0	-0.019	-0.025	54.928	0.000	0.000	0.000	0.000	0.000	0.000
293	A	302	THR	0	-0.052	-0.031	55.983	0.001	0.001	0.000	0.000	0.000	0.000
294	A	303	PRO	0	0.039	0.014	55.845	0.000	0.000	0.000	0.000	0.000	0.000
295	A	304	LYS	1	0.819	0.926	57.441	0.003	0.003	0.000	0.000	0.000	0.000
296	A	305	LYS	1	0.805	0.895	54.206	0.005	0.005	0.000	0.000	0.000	0.000
297	A	306	THR	0	0.011	0.006	51.181	0.000	0.000	0.000	0.000	0.000	0.000
298	A	307	TRP	0	-0.007	-0.041	46.485	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	308	GLU	-1	-0.913	-0.943	46.460	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	309	GLU	-1	-0.774	-0.866	47.753	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	310	LEU	0	0.009	0.009	49.142	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	311	GLU	-1	-0.762	-0.867	43.076	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	312	ASN	0	-0.021	-0.003	45.386	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	313	GLU	-1	-0.815	-0.905	47.586	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	314	ILE	0	-0.044	-0.026	46.826	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.042	-0.023	41.982	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	316	LYS	1	0.767	0.871	43.007	0.011	0.011	0.000	0.000	0.000	0.000
308	A	317	GLY	0	0.066	0.037	43.293	0.000	0.000	0.000	0.000	0.000	0.000
309	A	318	GLN	0	-0.068	-0.018	37.494	0.001	0.001	0.000	0.000	0.000	0.000
310	A	319	LYS	1	0.849	0.896	38.556	0.005	0.005	0.000	0.000	0.000	0.000
311	A	320	LEU	0	-0.024	-0.010	39.048	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	321	GLN	0	0.018	0.004	32.692	0.002	0.002	0.000	0.000	0.000	0.000
313	A	322	GLY	0	0.019	0.018	37.795	0.001	0.001	0.000	0.000	0.000	0.000
314	A	323	THR	0	0.059	0.018	40.277	0.001	0.001	0.000	0.000	0.000	0.000
315	A	324	VAL	0	0.005	0.005	36.840	0.002	0.002	0.000	0.000	0.000	0.000
316	A	325	THR	0	-0.012	-0.039	35.526	0.001	0.001	0.000	0.000	0.000	0.000
317	A	326	LEU	0	-0.011	-0.001	37.765	0.002	0.002	0.000	0.000	0.000	0.000
318	A	327	LYS	1	0.960	0.991	40.444	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	328	TYR	0	-0.025	-0.019	36.898	0.002	0.002	0.000	0.000	0.000	0.000
320	A	329	VAL	0	0.023	0.017	37.272	0.002	0.002	0.000	0.000	0.000	0.000
321	A	330	TYR	0	-0.010	-0.035	39.283	0.002	0.002	0.000	0.000	0.000	0.000
322	A	331	HIS	0	-0.052	-0.030	39.790	0.000	0.000	0.000	0.000	0.000	0.000
323	A	332	MET	0	0.006	0.035	34.411	0.001	0.001	0.000	0.000	0.000	0.000
324	A	333	ILE	0	0.019	0.009	40.095	0.001	0.001	0.000	0.000	0.000	0.000
325	A	334	LYS	1	0.899	0.955	42.703	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	335	GLU	-1	-0.824	-0.890	39.412	0.018	0.018	0.000	0.000	0.000	0.000
327	A	336	LYS	1	0.850	0.924	37.991	-0.019	-0.019	0.000	0.000	0.000	0.000
328	A	337	ASN	0	-0.074	-0.028	43.649	0.000	0.000	0.000	0.000	0.000	0.000
329	A	338	MET	0	0.014	0.018	42.191	0.000	0.000	0.000	0.000	0.000	0.000
330	A	339	THR	0	0.034	-0.006	46.359	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	340	ASN	0	-0.101	-0.053	48.279	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	341	GLU	-1	-0.836	-0.913	46.014	0.010	0.010	0.000	0.000	0.000	0.000
333	A	342	PHE	0	-0.026	-0.009	40.289	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	343	PRO	0	0.038	0.035	45.865	0.000	0.000	0.000	0.000	0.000	0.000
335	A	344	LEU	0	-0.015	-0.014	45.368	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	345	PHE	0	-0.012	-0.032	39.973	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	346	THR	0	-0.006	-0.009	45.261	0.000	0.000	0.000	0.000	0.000	0.000
338	A	347	VAL	0	-0.020	-0.011	48.078	0.000	0.000	0.000	0.000	0.000	0.000
339	A	348	LEU	0	0.002	0.004	45.249	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	349	HIS	0	-0.022	-0.001	44.667	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	350	LYS	1	0.874	0.920	47.610	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	351	ILE	0	-0.019	-0.003	51.342	0.000	0.000	0.000	0.000	0.000	0.000
343	A	352	SER	0	-0.049	-0.032	47.476	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	353	PHE	0	-0.039	-0.025	44.337	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	354	GLU	-1	-0.806	-0.845	50.247	0.006	0.006	0.000	0.000	0.000	0.000
346	A	355	ASN	0	-0.030	-0.010	53.052	0.000	0.000	0.000	0.000	0.000	0.000
347	A	356	GLU	-1	-0.853	-0.886	54.379	0.003	0.003	0.000	0.000	0.000	0.000
348	A	357	ASP	-1	-0.783	-0.864	56.166	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	358	PRO	0	0.057	0.014	55.618	0.000	0.000	0.000	0.000	0.000	0.000
350	A	359	SER	0	-0.008	-0.029	56.154	0.000	0.000	0.000	0.000	0.000	0.000
351	A	360	SER	0	-0.047	-0.066	56.373	0.000	0.000	0.000	0.000	0.000	0.000
352	A	361	LEU	0	0.013	0.029	50.473	0.000	0.000	0.000	0.000	0.000	0.000
353	A	362	LEU	0	0.014	0.004	54.070	0.000	0.000	0.000	0.000	0.000	0.000
354	A	363	LYS	1	0.883	0.930	56.695	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	364	THR	0	-0.008	-0.003	52.073	0.001	0.001	0.000	0.000	0.000	0.000
356	A	365	PHE	0	-0.049	-0.036	49.555	0.001	0.001	0.000	0.000	0.000	0.000
357	A	366	MET	0	-0.026	-0.002	55.499	0.000	0.000	0.000	0.000	0.000	0.000
358	A	367	ASN	0	-0.026	-0.016	56.956	0.001	0.001	0.000	0.000	0.000	0.000
359	A	368	ASN	0	0.028	0.014	59.821	0.000	0.000	0.000	0.000	0.000	0.000
360	A	369	LYS	1	0.896	0.942	55.669	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	370	ILE	0	0.005	0.006	57.389	0.000	0.000	0.000	0.000	0.000	0.000
362	A	371	ASN	0	0.012	0.009	51.287	0.001	0.001	0.000	0.000	0.000	0.000
363	A	372	GLN	0	-0.027	-0.004	51.482	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)