FMO DATABASE

FMODB ID: YYR12

Calculation Name: 3EB8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EB8

Chain ID: A

ChEMBL ID:

UniProt ID: Q7BU69

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	334
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5079398.002364
FMO2-HF: Nuclear repulsion	4947379.200026
FMO2-HF: Total energy	-132018.802338
FMO2-MP2: Total energy	-132402.700339

3D Structure Molmil

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:53:ALA)

Summations of interaction energy for fragment #1(A:53:ALA)

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.
-7.793	-6.901	7.986	-3.865	-5.014	-0.02

Interaction energy analysis for fragmet #1(A:53:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.019

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	55	LYS	1	0.826	0.879	3.387	-4.703	-2.689	0.035	-0.986	-1.064	0.005
4	A	56	HIS	0	0.031	0.031	2.143	-4.706	-5.828	7.951	-2.879	-3.950	-0.025
5	A	57	SER	0	-0.003	-0.013	5.179	0.222	0.222	0.000	0.000	0.000	0.000
6	A	58	GLU	-1	-0.853	-0.917	6.951	1.104	1.104	0.000	0.000	0.000	0.000
7	A	59	LYS	1	0.845	0.917	8.046	0.097	0.097	0.000	0.000	0.000	0.000
8	A	60	LYS	1	0.976	1.015	9.356	0.359	0.359	0.000	0.000	0.000	0.000
9	A	61	LEU	0	-0.001	-0.004	11.052	0.044	0.044	0.000	0.000	0.000	0.000
10	A	62	MET	0	0.042	0.020	12.850	0.013	0.013	0.000	0.000	0.000	0.000
11	A	63	ASP	-1	-0.786	-0.883	13.721	-0.112	-0.112	0.000	0.000	0.000	0.000
12	A	64	SER	0	-0.113	-0.081	15.031	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	65	PHE	0	-0.016	0.000	16.765	0.004	0.004	0.000	0.000	0.000	0.000
14	A	66	SER	0	0.012	0.010	19.791	0.003	0.003	0.000	0.000	0.000	0.000
15	A	67	PRO	0	0.045	0.020	23.092	0.003	0.003	0.000	0.000	0.000	0.000
16	A	68	SER	0	-0.071	-0.059	26.505	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	69	LEU	0	0.015	0.002	28.894	0.005	0.005	0.000	0.000	0.000	0.000
18	A	70	SER	0	-0.014	0.001	30.424	0.001	0.001	0.000	0.000	0.000	0.000
19	A	71	GLN	0	-0.022	-0.023	33.149	0.005	0.005	0.000	0.000	0.000	0.000
20	A	72	ASP	-1	-0.905	-0.942	33.750	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	73	LYS	1	0.801	0.912	30.918	0.002	0.002	0.000	0.000	0.000	0.000
22	A	74	MET	0	0.004	-0.008	29.840	0.001	0.001	0.000	0.000	0.000	0.000
23	A	75	ASP	-1	-0.878	-0.946	32.613	0.002	0.002	0.000	0.000	0.000	0.000
24	A	76	GLY	0	0.012	0.001	32.973	0.003	0.003	0.000	0.000	0.000	0.000
25	A	77	GLU	-1	-0.767	-0.843	28.066	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	78	PHE	0	0.002	-0.005	24.047	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	79	ALA	0	-0.005	-0.004	23.293	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	80	HIS	0	-0.021	-0.017	23.838	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	81	ALA	0	0.019	0.020	19.198	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	82	ASN	0	-0.011	-0.002	21.118	0.014	0.014	0.000	0.000	0.000	0.000
31	A	83	ILE	0	-0.011	-0.011	16.037	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	84	ASP	-1	-0.915	-0.956	17.567	-0.240	-0.240	0.000	0.000	0.000	0.000
33	A	85	GLY	0	-0.004	0.004	20.780	0.002	0.002	0.000	0.000	0.000	0.000
34	A	86	ILE	0	-0.038	-0.004	18.918	0.017	0.017	0.000	0.000	0.000	0.000
35	A	87	SER	0	-0.009	-0.012	22.076	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	88	ILE	0	-0.030	-0.017	18.795	0.008	0.008	0.000	0.000	0.000	0.000
37	A	89	ARG	1	0.829	0.910	22.366	0.034	0.034	0.000	0.000	0.000	0.000
38	A	90	LEU	0	0.026	0.015	20.681	0.009	0.009	0.000	0.000	0.000	0.000
39	A	91	CYS	0	0.006	0.022	25.149	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	92	LEU	0	0.007	0.015	28.143	0.010	0.010	0.000	0.000	0.000	0.000
41	A	93	ASN	0	-0.017	-0.023	30.659	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	94	LYS	1	0.934	0.950	33.852	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	95	GLY	0	0.029	0.026	32.475	0.002	0.002	0.000	0.000	0.000	0.000
44	A	96	ILE	0	-0.014	0.007	29.919	0.007	0.007	0.000	0.000	0.000	0.000
45	A	97	CYS	0	-0.038	-0.001	25.548	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	98	SER	0	0.004	-0.005	26.426	0.007	0.007	0.000	0.000	0.000	0.000
47	A	99	VAL	0	0.005	0.014	20.928	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	100	PHE	0	0.014	-0.011	24.332	0.003	0.003	0.000	0.000	0.000	0.000
49	A	101	TYR	0	0.005	-0.012	19.194	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	102	LEU	0	-0.019	-0.010	23.692	0.003	0.003	0.000	0.000	0.000	0.000
51	A	103	ASP	-1	-0.861	-0.938	22.760	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	104	GLY	0	0.044	0.010	24.586	0.006	0.006	0.000	0.000	0.000	0.000
53	A	105	ASP	-1	-0.934	-0.969	27.804	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	106	LYS	1	0.837	0.922	23.876	0.048	0.048	0.000	0.000	0.000	0.000
55	A	107	ILE	0	-0.048	-0.018	27.805	0.006	0.006	0.000	0.000	0.000	0.000
56	A	108	GLN	0	0.035	0.046	22.686	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	109	SER	0	0.006	-0.004	25.866	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	110	THR	0	-0.049	-0.034	22.238	0.005	0.005	0.000	0.000	0.000	0.000
59	A	111	GLN	0	0.005	0.021	25.181	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	112	LEU	0	-0.003	0.001	21.726	0.008	0.008	0.000	0.000	0.000	0.000
61	A	113	SER	0	-0.044	-0.064	23.886	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	114	SER	0	0.031	-0.003	25.224	0.005	0.005	0.000	0.000	0.000	0.000
63	A	115	LYS	1	0.988	1.004	20.219	-0.227	-0.227	0.000	0.000	0.000	0.000
64	A	116	GLU	-1	-0.810	-0.867	20.058	0.160	0.160	0.000	0.000	0.000	0.000
65	A	117	TYR	0	0.032	0.019	20.831	0.006	0.006	0.000	0.000	0.000	0.000
66	A	118	ASN	0	0.015	-0.023	22.292	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	119	ASN	0	-0.045	-0.005	15.589	0.007	0.007	0.000	0.000	0.000	0.000
68	A	120	LEU	0	0.070	0.046	17.834	0.014	0.014	0.000	0.000	0.000	0.000
69	A	121	LEU	0	-0.006	-0.004	18.625	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	122	SER	0	-0.081	-0.060	17.651	0.005	0.005	0.000	0.000	0.000	0.000
71	A	123	SER	0	-0.057	-0.034	14.159	0.018	0.018	0.000	0.000	0.000	0.000
72	A	124	LEU	0	-0.044	-0.015	15.511	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	125	PRO	0	0.000	0.010	17.043	0.010	0.010	0.000	0.000	0.000	0.000
74	A	126	PRO	0	0.016	0.011	18.152	0.004	0.004	0.000	0.000	0.000	0.000
75	A	127	LYS	1	0.799	0.886	19.625	0.050	0.050	0.000	0.000	0.000	0.000
76	A	128	GLN	0	0.023	0.043	23.682	0.006	0.006	0.000	0.000	0.000	0.000
77	A	129	PHE	0	0.049	0.007	21.508	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	130	ASN	0	0.006	0.007	27.377	0.003	0.003	0.000	0.000	0.000	0.000
79	A	131	LEU	0	-0.015	-0.021	25.420	0.001	0.001	0.000	0.000	0.000	0.000
80	A	132	GLY	0	-0.020	-0.001	29.475	0.004	0.004	0.000	0.000	0.000	0.000
81	A	133	LYS	1	0.873	0.927	29.949	-0.072	-0.072	0.000	0.000	0.000	0.000
82	A	134	VAL	0	0.043	0.037	30.429	0.002	0.002	0.000	0.000	0.000	0.000
83	A	135	HIS	0	0.019	0.008	26.422	0.007	0.007	0.000	0.000	0.000	0.000
84	A	136	THR	0	0.035	0.010	26.982	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	137	ILE	0	-0.008	0.000	20.513	0.012	0.012	0.000	0.000	0.000	0.000
86	A	138	THR	0	-0.002	-0.005	21.491	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	139	ALA	0	0.030	0.023	20.380	0.022	0.022	0.000	0.000	0.000	0.000
88	A	140	PRO	0	-0.014	-0.012	16.615	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	141	VAL	0	-0.025	-0.012	19.221	0.007	0.007	0.000	0.000	0.000	0.000
90	A	142	SER	0	-0.008	0.009	22.574	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	143	GLY	0	0.009	-0.001	25.854	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	144	ASN	0	-0.035	-0.012	28.775	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	145	PHE	0	0.063	0.017	32.339	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	146	LYS	1	0.931	0.967	35.157	-0.069	-0.069	0.000	0.000	0.000	0.000
95	A	147	THR	0	-0.023	-0.019	31.422	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	148	HIS	0	0.024	0.001	34.715	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	149	LYS	1	0.974	0.989	29.676	-0.068	-0.068	0.000	0.000	0.000	0.000
98	A	150	PRO	0	0.075	0.036	27.841	0.004	0.004	0.000	0.000	0.000	0.000
99	A	151	ALA	0	-0.012	0.006	25.128	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	152	PRO	0	0.032	-0.002	22.521	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	153	GLU	-1	-0.809	-0.913	19.479	0.141	0.141	0.000	0.000	0.000	0.000
102	A	154	VAL	0	-0.016	0.005	20.830	0.008	0.008	0.000	0.000	0.000	0.000
103	A	155	ILE	0	0.005	0.004	23.596	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	156	GLU	-1	-0.868	-0.927	17.636	0.056	0.056	0.000	0.000	0.000	0.000
105	A	157	THR	0	-0.039	-0.038	19.257	0.006	0.006	0.000	0.000	0.000	0.000
106	A	158	ALA	0	-0.012	-0.017	20.257	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	159	ILE	0	-0.034	-0.015	20.317	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	160	ASN	0	-0.107	-0.068	17.207	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	161	CYS	0	-0.029	0.002	18.986	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	162	CYS	0	-0.040	0.004	20.860	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	163	THR	0	0.027	-0.005	22.661	0.007	0.007	0.000	0.000	0.000	0.000
112	A	164	SER	0	-0.029	-0.011	26.502	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	165	ILE	0	-0.018	-0.021	29.425	0.000	0.000	0.000	0.000	0.000	0.000
114	A	166	ILE	0	-0.051	-0.016	31.860	0.004	0.004	0.000	0.000	0.000	0.000
115	A	167	PRO	0	-0.007	-0.008	35.410	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	168	ASN	0	0.069	0.041	38.167	0.003	0.003	0.000	0.000	0.000	0.000
117	A	169	ASP	-1	-0.895	-0.944	40.416	0.004	0.004	0.000	0.000	0.000	0.000
118	A	170	ASP	-1	-0.833	-0.861	43.412	0.010	0.010	0.000	0.000	0.000	0.000
119	A	171	TYR	0	-0.093	-0.052	43.234	0.001	0.001	0.000	0.000	0.000	0.000
120	A	172	PHE	0	-0.083	-0.040	44.939	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	173	HIS	0	0.032	0.007	46.602	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	174	VAL	0	0.024	0.005	46.927	0.001	0.001	0.000	0.000	0.000	0.000
123	A	175	LYS	1	0.906	0.961	47.723	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	176	ASP	-1	-0.869	-0.926	50.554	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	177	THR	0	-0.025	-0.024	49.727	0.000	0.000	0.000	0.000	0.000	0.000
126	A	178	ASP	-1	-0.876	-0.938	46.255	0.001	0.001	0.000	0.000	0.000	0.000
127	A	179	PHE	0	0.031	-0.009	40.687	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	180	ASN	0	-0.051	-0.008	45.816	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	181	SER	0	-0.045	-0.039	44.773	0.000	0.000	0.000	0.000	0.000	0.000
130	A	182	VAL	0	0.005	0.006	41.571	0.001	0.001	0.000	0.000	0.000	0.000
131	A	183	TRP	0	0.015	0.004	42.672	0.000	0.000	0.000	0.000	0.000	0.000
132	A	184	HIS	0	0.020	-0.013	43.867	0.000	0.000	0.000	0.000	0.000	0.000
133	A	185	ASP	-1	-0.771	-0.833	41.005	0.006	0.006	0.000	0.000	0.000	0.000
134	A	186	ILE	0	0.030	0.022	37.408	0.001	0.001	0.000	0.000	0.000	0.000
135	A	187	TYR	0	-0.076	-0.050	39.456	0.001	0.001	0.000	0.000	0.000	0.000
136	A	188	ARG	1	0.842	0.895	41.381	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	189	ASP	-1	-0.776	-0.844	34.789	0.010	0.010	0.000	0.000	0.000	0.000
138	A	190	ILE	0	0.051	0.012	35.050	0.001	0.001	0.000	0.000	0.000	0.000
139	A	191	ARG	1	0.804	0.907	37.443	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	192	ALA	0	0.011	0.012	38.008	0.001	0.001	0.000	0.000	0.000	0.000
141	A	193	SER	0	-0.063	-0.054	33.277	0.002	0.002	0.000	0.000	0.000	0.000
142	A	194	ASP	-1	-0.911	-0.938	32.793	0.010	0.010	0.000	0.000	0.000	0.000
143	A	195	SER	0	-0.094	-0.057	33.593	0.003	0.003	0.000	0.000	0.000	0.000
144	A	196	ASN	0	-0.051	-0.014	32.375	0.008	0.008	0.000	0.000	0.000	0.000
145	A	197	SER	0	-0.023	-0.029	27.037	0.001	0.001	0.000	0.000	0.000	0.000
146	A	198	THR	0	-0.070	-0.055	27.695	0.000	0.000	0.000	0.000	0.000	0.000
147	A	199	LYS	1	0.826	0.910	23.140	0.004	0.004	0.000	0.000	0.000	0.000
148	A	200	ILE	0	0.039	0.026	27.617	0.001	0.001	0.000	0.000	0.000	0.000
149	A	201	TYR	0	-0.045	-0.042	22.224	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	202	PHE	0	0.048	0.018	26.923	0.004	0.004	0.000	0.000	0.000	0.000
151	A	203	ASN	0	0.029	-0.001	25.387	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	204	ASN	0	-0.034	-0.019	20.623	0.000	0.000	0.000	0.000	0.000	0.000
153	A	205	ILE	0	0.036	0.037	22.084	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	206	GLU	-1	-0.806	-0.870	23.694	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	207	ILE	0	-0.013	-0.014	25.540	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	208	PRO	0	-0.009	-0.005	29.206	0.006	0.006	0.000	0.000	0.000	0.000
157	A	209	LEU	0	0.067	0.029	30.027	0.000	0.000	0.000	0.000	0.000	0.000
158	A	210	LYS	1	0.832	0.908	32.664	0.018	0.018	0.000	0.000	0.000	0.000
159	A	211	LEU	0	0.017	0.024	32.836	0.000	0.000	0.000	0.000	0.000	0.000
160	A	212	ILE	0	0.019	0.004	32.965	0.000	0.000	0.000	0.000	0.000	0.000
161	A	213	ALA	0	0.030	0.012	35.943	0.001	0.001	0.000	0.000	0.000	0.000
162	A	214	ASP	-1	-0.822	-0.891	38.588	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	215	LEU	0	-0.016	-0.008	37.485	0.000	0.000	0.000	0.000	0.000	0.000
164	A	216	ILE	0	0.002	-0.005	38.693	0.001	0.001	0.000	0.000	0.000	0.000
165	A	217	ASN	0	-0.011	-0.005	41.791	0.002	0.002	0.000	0.000	0.000	0.000
166	A	218	GLU	-1	-0.887	-0.954	43.902	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	219	LEU	0	-0.042	-0.011	41.758	0.000	0.000	0.000	0.000	0.000	0.000
168	A	220	GLY	0	-0.028	-0.006	45.724	0.001	0.001	0.000	0.000	0.000	0.000
169	A	221	ILE	0	-0.063	-0.023	43.068	0.002	0.002	0.000	0.000	0.000	0.000
170	A	222	ASN	0	0.034	0.007	45.685	0.001	0.001	0.000	0.000	0.000	0.000
171	A	223	GLU	-1	-0.766	-0.862	47.718	0.000	0.000	0.000	0.000	0.000	0.000
172	A	224	PHE	0	-0.074	-0.037	49.390	0.001	0.001	0.000	0.000	0.000	0.000
173	A	225	ILE	0	-0.042	0.006	48.004	0.000	0.000	0.000	0.000	0.000	0.000
174	A	226	ASP	-1	-0.811	-0.921	51.457	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	227	SER	0	-0.078	-0.038	50.372	0.000	0.000	0.000	0.000	0.000	0.000
176	A	228	LYS	1	0.969	0.981	50.214	0.003	0.003	0.000	0.000	0.000	0.000
177	A	229	LYS	1	0.902	0.967	51.606	0.008	0.008	0.000	0.000	0.000	0.000
178	A	230	GLU	-1	-0.828	-0.893	48.993	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	231	LEU	0	-0.057	-0.019	44.178	0.000	0.000	0.000	0.000	0.000	0.000
180	A	232	GLN	0	-0.041	-0.027	48.218	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	233	MET	0	-0.014	0.014	42.415	0.001	0.001	0.000	0.000	0.000	0.000
182	A	234	LEU	0	-0.007	0.005	42.797	0.000	0.000	0.000	0.000	0.000	0.000
183	A	235	SER	0	-0.008	-0.026	45.724	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	236	TYR	0	0.056	0.017	41.807	0.000	0.000	0.000	0.000	0.000	0.000
185	A	237	ASN	0	-0.022	-0.020	44.027	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	238	GLN	0	0.080	0.068	45.417	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	239	VAL	0	0.057	0.034	40.168	0.000	0.000	0.000	0.000	0.000	0.000
188	A	240	ASN	0	0.012	0.014	40.303	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	241	LYS	1	0.880	0.946	40.816	0.020	0.020	0.000	0.000	0.000	0.000
190	A	242	ILE	0	-0.021	0.003	38.667	0.000	0.000	0.000	0.000	0.000	0.000
191	A	243	ILE	0	0.029	0.020	35.195	0.000	0.000	0.000	0.000	0.000	0.000
192	A	244	ASN	0	-0.035	-0.038	36.215	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	245	SER	0	-0.089	-0.051	37.802	0.001	0.001	0.000	0.000	0.000	0.000
194	A	246	ASN	0	-0.103	-0.073	34.028	0.003	0.003	0.000	0.000	0.000	0.000
195	A	247	PHE	0	-0.010	0.011	28.799	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	248	PRO	0	0.019	0.004	33.568	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	249	GLN	0	-0.024	0.001	28.389	0.004	0.004	0.000	0.000	0.000	0.000
198	A	250	GLN	0	0.030	0.013	31.925	0.001	0.001	0.000	0.000	0.000	0.000
199	A	251	ASP	-1	-0.843	-0.918	27.575	-0.084	-0.084	0.000	0.000	0.000	0.000
200	A	252	LEU	0	0.002	-0.001	27.531	0.002	0.002	0.000	0.000	0.000	0.000
201	A	253	CYS	0	0.011	0.038	24.735	0.001	0.001	0.000	0.000	0.000	0.000
202	A	254	PHE	0	0.136	0.047	25.461	0.005	0.005	0.000	0.000	0.000	0.000
203	A	255	GLN	0	-0.072	-0.033	29.318	0.010	0.010	0.000	0.000	0.000	0.000
204	A	256	THR	0	-0.059	-0.048	28.438	0.001	0.001	0.000	0.000	0.000	0.000
205	A	257	GLU	-1	-0.860	-0.943	26.564	-0.080	-0.080	0.000	0.000	0.000	0.000
206	A	258	LYS	1	0.855	0.935	30.190	0.057	0.057	0.000	0.000	0.000	0.000
207	A	259	LEU	0	-0.015	0.006	33.781	0.004	0.004	0.000	0.000	0.000	0.000
208	A	260	LEU	0	-0.004	0.000	29.300	0.003	0.003	0.000	0.000	0.000	0.000
209	A	261	PHE	0	0.026	-0.014	28.915	0.004	0.004	0.000	0.000	0.000	0.000
210	A	262	THR	0	-0.032	-0.025	34.413	0.005	0.005	0.000	0.000	0.000	0.000
211	A	263	SER	0	-0.031	0.011	36.108	0.003	0.003	0.000	0.000	0.000	0.000
212	A	264	LEU	0	-0.007	0.015	32.244	0.002	0.002	0.000	0.000	0.000	0.000
213	A	265	PHE	0	0.027	0.009	34.300	0.001	0.001	0.000	0.000	0.000	0.000
214	A	266	GLN	0	-0.021	-0.037	39.084	0.004	0.004	0.000	0.000	0.000	0.000
215	A	267	ASP	-1	-0.783	-0.843	38.872	-0.036	-0.036	0.000	0.000	0.000	0.000
216	A	268	PRO	0	0.067	0.011	40.629	0.001	0.001	0.000	0.000	0.000	0.000
217	A	269	ALA	0	0.030	0.039	39.827	0.002	0.002	0.000	0.000	0.000	0.000
218	A	270	PHE	0	0.025	0.002	32.790	0.001	0.001	0.000	0.000	0.000	0.000
219	A	271	ILE	0	0.006	0.003	37.306	0.002	0.002	0.000	0.000	0.000	0.000
220	A	272	SER	0	0.001	-0.001	39.730	0.003	0.003	0.000	0.000	0.000	0.000
221	A	273	ALA	0	0.004	0.003	35.341	0.002	0.002	0.000	0.000	0.000	0.000
222	A	274	LEU	0	0.000	0.001	33.724	0.002	0.002	0.000	0.000	0.000	0.000
223	A	275	THR	0	-0.047	-0.048	35.991	0.003	0.003	0.000	0.000	0.000	0.000
224	A	276	SER	0	0.021	-0.006	37.660	0.002	0.002	0.000	0.000	0.000	0.000
225	A	277	ALA	0	-0.005	0.009	33.708	0.003	0.003	0.000	0.000	0.000	0.000
226	A	278	PHE	0	0.032	0.015	33.919	0.003	0.003	0.000	0.000	0.000	0.000
227	A	279	TRP	0	-0.039	0.006	37.403	0.002	0.002	0.000	0.000	0.000	0.000
228	A	280	GLN	0	-0.049	-0.048	39.664	0.002	0.002	0.000	0.000	0.000	0.000
229	A	281	SER	0	-0.038	-0.028	41.172	0.002	0.002	0.000	0.000	0.000	0.000
230	A	282	LEU	0	-0.022	0.010	35.666	0.000	0.000	0.000	0.000	0.000	0.000
231	A	283	HIS	0	0.045	0.027	36.330	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	284	ILE	0	-0.039	-0.017	38.082	0.001	0.001	0.000	0.000	0.000	0.000
233	A	285	THR	0	0.003	-0.010	39.303	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	286	SER	0	0.043	0.019	41.002	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	287	SER	0	0.017	-0.016	43.132	0.001	0.001	0.000	0.000	0.000	0.000
236	A	288	SER	0	-0.061	-0.053	40.881	0.003	0.003	0.000	0.000	0.000	0.000
237	A	289	VAL	0	-0.022	-0.012	37.673	0.003	0.003	0.000	0.000	0.000	0.000
238	A	290	GLU	-1	-0.906	-0.966	39.830	0.016	0.016	0.000	0.000	0.000	0.000
239	A	291	HIS	0	-0.036	-0.014	41.685	0.001	0.001	0.000	0.000	0.000	0.000
240	A	292	ILE	0	-0.031	-0.020	35.787	0.003	0.003	0.000	0.000	0.000	0.000
241	A	293	TYR	0	0.035	0.005	37.402	0.004	0.004	0.000	0.000	0.000	0.000
242	A	294	ALA	0	0.027	0.010	38.974	0.002	0.002	0.000	0.000	0.000	0.000
243	A	295	GLN	0	-0.003	0.008	39.466	0.002	0.002	0.000	0.000	0.000	0.000
244	A	296	ILE	0	-0.006	0.009	33.943	0.003	0.003	0.000	0.000	0.000	0.000
245	A	297	MET	0	-0.040	-0.027	37.416	0.002	0.002	0.000	0.000	0.000	0.000
246	A	298	SER	0	-0.024	-0.012	39.695	0.000	0.000	0.000	0.000	0.000	0.000
247	A	299	GLU	-1	-0.849	-0.913	34.683	0.067	0.067	0.000	0.000	0.000	0.000
248	A	300	ASN	0	-0.017	0.008	36.665	0.005	0.005	0.000	0.000	0.000	0.000
249	A	301	ILE	0	-0.021	-0.009	37.868	0.001	0.001	0.000	0.000	0.000	0.000
250	A	302	GLU	-1	-0.880	-0.955	41.218	0.041	0.041	0.000	0.000	0.000	0.000
251	A	303	ASN	0	-0.048	-0.033	35.650	0.002	0.002	0.000	0.000	0.000	0.000
252	A	304	ARG	1	0.864	0.921	38.842	-0.041	-0.041	0.000	0.000	0.000	0.000
253	A	305	LEU	0	-0.048	-0.022	39.838	0.000	0.000	0.000	0.000	0.000	0.000
254	A	306	ASN	0	-0.034	-0.021	40.059	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	307	PHE	0	-0.048	-0.016	37.389	0.002	0.002	0.000	0.000	0.000	0.000
256	A	308	MET	0	-0.085	-0.021	35.371	0.003	0.003	0.000	0.000	0.000	0.000
257	A	309	PRO	0	0.020	0.025	40.298	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	310	GLU	-1	-0.886	-0.944	41.333	0.049	0.049	0.000	0.000	0.000	0.000
259	A	311	GLN	0	-0.070	-0.021	37.808	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	312	ARG	1	0.936	0.962	37.841	-0.037	-0.037	0.000	0.000	0.000	0.000
261	A	313	VAL	0	-0.024	-0.018	35.664	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	314	ILE	0	-0.013	0.000	32.988	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	315	ASN	0	0.018	0.017	36.348	0.001	0.001	0.000	0.000	0.000	0.000
264	A	316	ASN	0	0.050	0.021	33.825	0.003	0.003	0.000	0.000	0.000	0.000
265	A	317	CYS	0	-0.039	-0.003	29.800	0.002	0.002	0.000	0.000	0.000	0.000
266	A	318	GLY	0	0.071	0.054	30.660	0.000	0.000	0.000	0.000	0.000	0.000
267	A	319	HIS	0	-0.051	-0.054	31.361	0.002	0.002	0.000	0.000	0.000	0.000
268	A	320	ILE	0	-0.006	0.002	24.645	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	321	ILE	0	0.011	0.003	27.929	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	322	LYS	1	0.864	0.928	20.691	0.040	0.040	0.000	0.000	0.000	0.000
271	A	323	ILE	0	0.021	0.024	27.349	0.002	0.002	0.000	0.000	0.000	0.000
272	A	324	ASN	0	-0.026	-0.026	25.829	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	325	ALA	0	-0.006	-0.002	29.288	0.006	0.006	0.000	0.000	0.000	0.000
274	A	326	VAL	0	-0.043	-0.014	30.633	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	340	ARG	1	0.778	0.850	35.327	0.047	0.047	0.000	0.000	0.000	0.000
276	A	341	ALA	0	0.021	0.017	37.006	0.002	0.002	0.000	0.000	0.000	0.000
277	A	342	TYR	0	-0.053	-0.058	33.223	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	343	GLU	-1	-0.861	-0.911	28.658	-0.052	-0.052	0.000	0.000	0.000	0.000
279	A	344	VAL	0	-0.043	-0.028	30.888	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	345	SER	0	-0.035	-0.028	27.466	0.004	0.004	0.000	0.000	0.000	0.000
281	A	346	SER	0	-0.018	-0.036	29.641	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	347	SER	0	0.024	0.013	27.615	0.004	0.004	0.000	0.000	0.000	0.000
283	A	348	ILE	0	0.021	0.033	29.722	0.001	0.001	0.000	0.000	0.000	0.000
284	A	349	LEU	0	-0.006	-0.005	26.762	0.005	0.005	0.000	0.000	0.000	0.000
285	A	350	PRO	0	0.028	0.014	30.979	0.002	0.002	0.000	0.000	0.000	0.000
286	A	351	SER	0	-0.037	-0.045	32.394	0.005	0.005	0.000	0.000	0.000	0.000
287	A	352	HIS	0	-0.051	-0.056	31.771	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	353	ILE	0	-0.038	-0.011	32.244	0.007	0.007	0.000	0.000	0.000	0.000
289	A	354	THR	0	0.042	0.010	29.974	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	355	CYS	0	-0.019	-0.031	31.765	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	356	ASN	0	-0.034	-0.012	27.604	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	357	GLY	0	0.001	-0.003	31.001	0.004	0.004	0.000	0.000	0.000	0.000
293	A	358	VAL	0	-0.044	-0.024	31.293	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	359	GLY	0	0.039	0.016	28.583	0.008	0.008	0.000	0.000	0.000	0.000
295	A	360	ILE	0	-0.050	-0.024	26.404	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	361	ASN	0	0.015	0.010	29.050	0.008	0.008	0.000	0.000	0.000	0.000
297	A	362	LYS	1	0.831	0.933	23.951	-0.037	-0.037	0.000	0.000	0.000	0.000
298	A	363	ILE	0	-0.020	-0.010	29.183	0.000	0.000	0.000	0.000	0.000	0.000
299	A	364	GLU	-1	-0.827	-0.888	26.149	0.003	0.003	0.000	0.000	0.000	0.000
300	A	365	THR	0	0.000	-0.010	30.260	0.001	0.001	0.000	0.000	0.000	0.000
301	A	366	SER	0	-0.026	-0.027	30.130	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	367	TYR	0	0.018	0.005	32.192	0.003	0.003	0.000	0.000	0.000	0.000
303	A	368	LEU	0	0.002	0.005	33.825	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	369	VAL	0	0.017	0.013	36.164	0.003	0.003	0.000	0.000	0.000	0.000
305	A	370	HIS	0	0.044	0.023	38.224	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	371	ALA	0	0.041	0.002	40.797	0.001	0.001	0.000	0.000	0.000	0.000
307	A	372	GLY	0	-0.010	0.006	41.632	0.000	0.000	0.000	0.000	0.000	0.000
308	A	373	THR	0	-0.083	-0.050	42.189	0.002	0.002	0.000	0.000	0.000	0.000
309	A	374	LEU	0	0.013	0.014	44.075	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	375	PRO	0	0.039	0.027	43.886	0.001	0.001	0.000	0.000	0.000	0.000
311	A	376	SER	0	0.040	-0.032	45.376	0.001	0.001	0.000	0.000	0.000	0.000
312	A	377	SER	0	0.024	-0.005	46.899	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	378	GLU	-1	-0.856	-0.905	48.146	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	379	GLY	0	0.013	0.016	47.189	0.000	0.000	0.000	0.000	0.000	0.000
315	A	380	LEU	0	0.011	-0.004	41.784	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	381	ARG	1	0.743	0.861	44.242	0.006	0.006	0.000	0.000	0.000	0.000
317	A	382	ASN	0	-0.062	-0.035	46.494	0.001	0.001	0.000	0.000	0.000	0.000
318	A	383	ALA	0	-0.064	-0.021	43.063	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	384	ILE	0	-0.016	0.005	39.162	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	385	PRO	0	0.058	0.043	42.010	0.002	0.002	0.000	0.000	0.000	0.000
321	A	386	PRO	0	0.015	0.006	41.987	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	387	GLU	-1	-0.807	-0.891	40.860	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	388	SER	0	-0.128	-0.074	39.451	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	389	ARG	1	0.825	0.896	36.605	0.001	0.001	0.000	0.000	0.000	0.000
325	A	390	GLN	0	0.001	-0.002	30.503	0.003	0.003	0.000	0.000	0.000	0.000
326	A	391	VAL	0	0.012	0.017	33.162	0.000	0.000	0.000	0.000	0.000	0.000
327	A	392	SER	0	-0.058	-0.032	29.854	0.001	0.001	0.000	0.000	0.000	0.000
328	A	393	PHE	0	0.028	-0.001	30.845	0.000	0.000	0.000	0.000	0.000	0.000
329	A	394	ALA	0	-0.003	-0.003	26.156	0.001	0.001	0.000	0.000	0.000	0.000
330	A	395	ILE	0	0.020	0.025	28.258	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	396	ILE	0	-0.017	-0.006	23.349	0.010	0.010	0.000	0.000	0.000	0.000
332	A	397	SER	0	0.007	0.003	25.378	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	398	PRO	0	-0.004	0.017	24.788	0.015	0.015	0.000	0.000	0.000	0.000
334	A	399	ASP	-1	-0.892	-0.930	22.601	0.180	0.180	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:53:ALA)