FMO DATABASE

FMODB ID: 43YYN

Calculation Name: 3EB8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5077822.243163
FMO2-HF: Nuclear repulsion	4945806.61081
FMO2-HF: Total energy	-132015.632353
FMO2-MP2: Total energy	-132399.78855

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: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.
0.797	0.327	15.532	-7.369	-7.693	-0.015

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 : 0.060 / q_NPA : -0.002

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	0.983	0.986	2.217	0.016	3.658	0.712	-1.846	-2.509	0.011
4	A	56	HIS	0	0.034	0.050	2.103	0.238	-3.975	14.821	-5.516	-5.091	-0.026
5	A	57	SER	0	0.000	-0.009	5.265	0.654	0.755	-0.001	-0.007	-0.093	0.000
6	A	58	GLU	-1	-0.924	-0.952	6.857	-0.856	-0.856	0.000	0.000	0.000	0.000
7	A	59	LYS	1	0.910	0.949	7.886	1.006	1.006	0.000	0.000	0.000	0.000
8	A	60	LYS	1	0.953	0.986	9.245	0.902	0.902	0.000	0.000	0.000	0.000
9	A	61	LEU	0	0.001	-0.002	11.058	0.197	0.197	0.000	0.000	0.000	0.000
10	A	62	MET	0	0.022	-0.001	12.353	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	63	ASP	-1	-0.840	-0.956	13.658	-0.514	-0.514	0.000	0.000	0.000	0.000
12	A	64	SER	0	-0.099	-0.064	15.594	0.080	0.080	0.000	0.000	0.000	0.000
13	A	65	PHE	0	-0.053	0.023	16.267	0.038	0.038	0.000	0.000	0.000	0.000
14	A	66	SER	0	-0.007	-0.007	19.765	0.006	0.006	0.000	0.000	0.000	0.000
15	A	67	PRO	0	0.043	0.019	23.150	0.000	0.000	0.000	0.000	0.000	0.000
16	A	68	SER	0	-0.069	-0.050	26.305	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	69	LEU	0	-0.004	-0.003	28.777	0.009	0.009	0.000	0.000	0.000	0.000
18	A	70	SER	0	0.007	-0.005	30.199	0.008	0.008	0.000	0.000	0.000	0.000
19	A	71	GLN	0	0.005	-0.004	33.101	0.004	0.004	0.000	0.000	0.000	0.000
20	A	72	ASP	-1	-0.966	-0.961	33.697	-0.128	-0.128	0.000	0.000	0.000	0.000
21	A	73	LYS	1	0.857	0.955	30.768	0.132	0.132	0.000	0.000	0.000	0.000
22	A	74	MET	0	-0.020	-0.024	29.589	0.004	0.004	0.000	0.000	0.000	0.000
23	A	75	ASP	-1	-0.858	-0.935	32.231	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	76	GLY	0	-0.021	-0.023	32.184	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	77	GLU	-1	-0.754	-0.865	27.338	-0.194	-0.194	0.000	0.000	0.000	0.000
26	A	78	PHE	0	-0.040	-0.033	23.487	0.008	0.008	0.000	0.000	0.000	0.000
27	A	79	ALA	0	0.009	-0.001	22.859	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	80	HIS	0	-0.021	-0.016	23.611	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	81	ALA	0	0.015	0.016	18.984	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	82	ASN	0	-0.002	0.008	21.108	0.009	0.009	0.000	0.000	0.000	0.000
31	A	83	ILE	0	-0.006	-0.009	15.905	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	84	ASP	-1	-0.910	-0.949	17.569	-0.359	-0.359	0.000	0.000	0.000	0.000
33	A	85	GLY	0	-0.014	-0.002	20.778	0.007	0.007	0.000	0.000	0.000	0.000
34	A	86	ILE	0	-0.002	0.006	18.802	0.016	0.016	0.000	0.000	0.000	0.000
35	A	87	SER	0	-0.018	-0.014	22.008	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	88	ILE	0	-0.024	-0.004	18.446	0.004	0.004	0.000	0.000	0.000	0.000
37	A	89	ARG	1	0.845	0.915	22.062	0.203	0.203	0.000	0.000	0.000	0.000
38	A	90	LEU	0	0.015	0.013	20.171	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	91	CYS	0	0.000	0.021	24.435	0.008	0.008	0.000	0.000	0.000	0.000
40	A	92	LEU	0	0.000	0.016	27.525	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	93	ASN	0	-0.018	-0.024	29.698	0.002	0.002	0.000	0.000	0.000	0.000
42	A	94	LYS	1	0.945	0.967	32.850	0.080	0.080	0.000	0.000	0.000	0.000
43	A	95	GLY	0	0.017	0.011	31.340	0.003	0.003	0.000	0.000	0.000	0.000
44	A	96	ILE	0	-0.016	0.003	28.768	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	97	CYS	0	-0.007	0.010	23.320	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	98	SER	0	0.003	-0.002	25.782	0.002	0.002	0.000	0.000	0.000	0.000
47	A	99	VAL	0	-0.024	-0.009	20.348	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	100	PHE	0	0.021	-0.003	23.690	0.014	0.014	0.000	0.000	0.000	0.000
49	A	101	TYR	0	0.002	-0.005	18.524	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	102	LEU	0	-0.008	-0.024	23.446	0.021	0.021	0.000	0.000	0.000	0.000
51	A	103	ASP	-1	-0.896	-0.944	22.619	-0.238	-0.238	0.000	0.000	0.000	0.000
52	A	104	GLY	0	0.058	0.023	24.673	0.015	0.015	0.000	0.000	0.000	0.000
53	A	105	ASP	-1	-0.972	-0.996	27.926	-0.128	-0.128	0.000	0.000	0.000	0.000
54	A	106	LYS	1	0.857	0.944	24.600	0.169	0.169	0.000	0.000	0.000	0.000
55	A	107	ILE	0	0.006	0.003	27.329	0.006	0.006	0.000	0.000	0.000	0.000
56	A	108	GLN	0	-0.008	0.008	22.299	0.013	0.013	0.000	0.000	0.000	0.000
57	A	109	SER	0	-0.003	-0.006	25.606	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	110	THR	0	-0.024	-0.014	22.339	0.000	0.000	0.000	0.000	0.000	0.000
59	A	111	GLN	0	-0.002	0.013	25.030	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	112	LEU	0	0.013	0.014	20.917	0.000	0.000	0.000	0.000	0.000	0.000
61	A	113	SER	0	-0.023	-0.001	23.401	0.016	0.016	0.000	0.000	0.000	0.000
62	A	114	SER	0	0.035	-0.007	24.143	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	115	LYS	1	1.001	1.008	19.642	0.119	0.119	0.000	0.000	0.000	0.000
64	A	116	GLU	-1	-0.859	-0.946	19.477	-0.203	-0.203	0.000	0.000	0.000	0.000
65	A	117	TYR	0	0.049	0.023	19.482	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	118	ASN	0	0.004	-0.018	21.241	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	119	ASN	0	-0.054	-0.020	14.742	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	120	LEU	0	0.056	0.033	16.521	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	121	LEU	0	-0.005	-0.013	17.731	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	122	SER	0	-0.097	-0.045	16.383	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	123	SER	0	-0.029	-0.012	13.092	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	124	LEU	0	-0.036	-0.012	14.773	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	125	PRO	0	0.014	0.031	16.861	0.010	0.010	0.000	0.000	0.000	0.000
74	A	126	PRO	0	0.001	0.007	17.941	0.027	0.027	0.000	0.000	0.000	0.000
75	A	127	LYS	1	0.870	0.935	20.079	0.327	0.327	0.000	0.000	0.000	0.000
76	A	128	GLN	0	0.031	0.044	23.464	0.001	0.001	0.000	0.000	0.000	0.000
77	A	129	PHE	0	0.050	0.018	21.476	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	130	ASN	0	0.030	0.020	26.933	0.014	0.014	0.000	0.000	0.000	0.000
79	A	131	LEU	0	-0.017	-0.019	24.845	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	132	GLY	0	-0.019	0.005	28.838	0.005	0.005	0.000	0.000	0.000	0.000
81	A	133	LYS	1	0.943	0.961	29.196	0.121	0.121	0.000	0.000	0.000	0.000
82	A	134	VAL	0	0.016	0.023	29.577	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	135	HIS	0	-0.008	-0.007	25.333	0.006	0.006	0.000	0.000	0.000	0.000
84	A	136	THR	0	0.023	0.002	25.493	0.006	0.006	0.000	0.000	0.000	0.000
85	A	137	ILE	0	-0.027	-0.011	19.735	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	138	THR	0	-0.002	-0.009	20.631	0.018	0.018	0.000	0.000	0.000	0.000
87	A	139	ALA	0	-0.004	0.010	19.290	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	140	PRO	0	-0.006	-0.006	16.024	0.014	0.014	0.000	0.000	0.000	0.000
89	A	141	VAL	0	0.009	0.005	18.388	0.024	0.024	0.000	0.000	0.000	0.000
90	A	142	SER	0	-0.010	0.010	21.686	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	143	GLY	0	-0.003	-0.002	24.841	0.004	0.004	0.000	0.000	0.000	0.000
92	A	144	ASN	0	-0.016	-0.021	27.776	0.007	0.007	0.000	0.000	0.000	0.000
93	A	145	PHE	0	0.035	0.020	31.228	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	146	LYS	1	0.936	0.965	34.015	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	147	THR	0	-0.043	-0.008	30.940	0.005	0.005	0.000	0.000	0.000	0.000
96	A	148	HIS	0	0.060	0.019	33.878	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	149	LYS	1	0.965	0.993	29.977	0.001	0.001	0.000	0.000	0.000	0.000
98	A	150	PRO	0	0.093	0.047	27.343	0.005	0.005	0.000	0.000	0.000	0.000
99	A	151	ALA	0	-0.007	0.007	24.445	0.005	0.005	0.000	0.000	0.000	0.000
100	A	152	PRO	0	0.039	0.001	21.889	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	153	GLU	-1	-0.801	-0.906	18.890	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	154	VAL	0	-0.013	0.011	20.379	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	155	ILE	0	0.025	0.008	22.943	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	156	GLU	-1	-0.920	-0.963	16.445	-0.161	-0.161	0.000	0.000	0.000	0.000
105	A	157	THR	0	-0.039	-0.045	18.590	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	158	ALA	0	-0.013	-0.014	19.590	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	159	ILE	0	-0.016	-0.010	20.271	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	160	ASN	0	-0.066	-0.035	16.921	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	161	CYS	0	-0.008	0.018	18.425	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	162	CYS	0	-0.052	0.008	20.474	0.022	0.022	0.000	0.000	0.000	0.000
111	A	163	THR	0	0.058	0.048	22.287	0.017	0.017	0.000	0.000	0.000	0.000
112	A	164	SER	0	0.004	-0.014	25.972	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	165	ILE	0	-0.051	-0.033	28.773	0.008	0.008	0.000	0.000	0.000	0.000
114	A	166	ILE	0	-0.057	-0.019	31.703	0.002	0.002	0.000	0.000	0.000	0.000
115	A	167	PRO	0	-0.013	-0.014	35.159	0.000	0.000	0.000	0.000	0.000	0.000
116	A	168	ASN	0	0.038	0.053	37.533	0.007	0.007	0.000	0.000	0.000	0.000
117	A	169	ASP	-1	-0.859	-0.939	40.226	-0.078	-0.078	0.000	0.000	0.000	0.000
118	A	170	ASP	-1	-0.915	-0.954	43.137	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	171	TYR	0	-0.042	-0.016	42.714	0.000	0.000	0.000	0.000	0.000	0.000
120	A	172	PHE	0	-0.067	-0.030	44.454	0.003	0.003	0.000	0.000	0.000	0.000
121	A	173	HIS	0	0.030	0.007	46.228	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	174	VAL	0	0.027	0.008	46.699	0.000	0.000	0.000	0.000	0.000	0.000
123	A	175	LYS	1	0.924	0.966	48.672	0.048	0.048	0.000	0.000	0.000	0.000
124	A	176	ASP	-1	-0.903	-0.952	50.162	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	177	THR	0	-0.069	-0.042	49.916	0.001	0.001	0.000	0.000	0.000	0.000
126	A	178	ASP	-1	-0.866	-0.933	45.881	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	179	PHE	0	0.007	-0.018	40.376	0.001	0.001	0.000	0.000	0.000	0.000
128	A	180	ASN	0	0.005	0.005	45.386	0.001	0.001	0.000	0.000	0.000	0.000
129	A	181	SER	0	-0.104	-0.078	44.301	0.002	0.002	0.000	0.000	0.000	0.000
130	A	182	VAL	0	0.032	0.026	41.281	0.001	0.001	0.000	0.000	0.000	0.000
131	A	183	TRP	0	0.006	-0.001	42.577	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	184	HIS	0	-0.003	-0.009	43.906	0.000	0.000	0.000	0.000	0.000	0.000
133	A	185	ASP	-1	-0.743	-0.845	40.629	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	186	ILE	0	0.023	0.018	37.515	0.000	0.000	0.000	0.000	0.000	0.000
135	A	187	TYR	0	-0.045	-0.008	39.422	0.002	0.002	0.000	0.000	0.000	0.000
136	A	188	ARG	1	0.899	0.928	40.967	0.032	0.032	0.000	0.000	0.000	0.000
137	A	189	ASP	-1	-0.821	-0.907	34.886	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	190	ILE	0	0.045	0.006	35.090	0.001	0.001	0.000	0.000	0.000	0.000
139	A	191	ARG	1	0.881	0.951	37.261	0.020	0.020	0.000	0.000	0.000	0.000
140	A	192	ALA	0	-0.016	-0.007	37.699	0.003	0.003	0.000	0.000	0.000	0.000
141	A	193	SER	0	-0.014	-0.016	33.022	0.000	0.000	0.000	0.000	0.000	0.000
142	A	194	ASP	-1	-0.919	-0.949	32.623	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	195	SER	0	-0.075	-0.034	32.796	0.004	0.004	0.000	0.000	0.000	0.000
144	A	196	ASN	0	-0.051	-0.008	31.628	0.000	0.000	0.000	0.000	0.000	0.000
145	A	197	SER	0	-0.067	-0.037	26.771	0.003	0.003	0.000	0.000	0.000	0.000
146	A	198	THR	0	-0.040	-0.031	27.331	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	199	LYS	1	0.938	0.981	21.837	0.076	0.076	0.000	0.000	0.000	0.000
148	A	200	ILE	0	0.036	0.018	27.415	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	201	TYR	0	0.002	-0.004	22.433	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	202	PHE	0	0.060	0.027	26.582	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	203	ASN	0	0.020	-0.016	24.595	0.011	0.011	0.000	0.000	0.000	0.000
152	A	204	ASN	0	-0.115	-0.062	20.239	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	205	ILE	0	0.029	0.034	21.657	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	206	GLU	-1	-0.950	-0.981	23.799	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	207	ILE	0	-0.019	-0.012	25.361	0.008	0.008	0.000	0.000	0.000	0.000
156	A	208	PRO	0	0.000	0.002	29.009	0.002	0.002	0.000	0.000	0.000	0.000
157	A	209	LEU	0	0.104	0.033	30.171	0.001	0.001	0.000	0.000	0.000	0.000
158	A	210	LYS	1	0.865	0.937	32.418	0.016	0.016	0.000	0.000	0.000	0.000
159	A	211	LEU	0	0.005	0.011	32.810	0.002	0.002	0.000	0.000	0.000	0.000
160	A	212	ILE	0	0.026	0.014	32.577	0.000	0.000	0.000	0.000	0.000	0.000
161	A	213	ALA	0	-0.006	-0.005	35.768	0.001	0.001	0.000	0.000	0.000	0.000
162	A	214	ASP	-1	-0.818	-0.912	38.338	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	215	LEU	0	-0.012	-0.008	37.362	0.001	0.001	0.000	0.000	0.000	0.000
164	A	216	ILE	0	-0.002	-0.012	38.816	0.000	0.000	0.000	0.000	0.000	0.000
165	A	217	ASN	0	-0.004	-0.005	41.362	0.002	0.002	0.000	0.000	0.000	0.000
166	A	218	GLU	-1	-0.983	-0.989	43.588	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	219	LEU	0	-0.066	-0.028	41.345	0.000	0.000	0.000	0.000	0.000	0.000
168	A	220	GLY	0	-0.005	0.006	45.378	0.000	0.000	0.000	0.000	0.000	0.000
169	A	221	ILE	0	-0.057	-0.018	42.522	0.000	0.000	0.000	0.000	0.000	0.000
170	A	222	ASN	0	0.005	-0.015	45.209	0.001	0.001	0.000	0.000	0.000	0.000
171	A	223	GLU	-1	-0.875	-0.943	47.235	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	224	PHE	0	-0.086	-0.049	48.741	0.000	0.000	0.000	0.000	0.000	0.000
173	A	225	ILE	0	-0.016	0.012	47.737	0.001	0.001	0.000	0.000	0.000	0.000
174	A	226	ASP	-1	-0.940	-0.974	51.111	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	227	SER	0	-0.003	-0.024	49.758	0.000	0.000	0.000	0.000	0.000	0.000
176	A	228	LYS	1	0.953	0.980	49.868	0.028	0.028	0.000	0.000	0.000	0.000
177	A	229	LYS	1	0.950	1.003	50.779	0.025	0.025	0.000	0.000	0.000	0.000
178	A	230	GLU	-1	-0.899	-0.956	49.094	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	231	LEU	0	-0.075	-0.029	44.031	0.002	0.002	0.000	0.000	0.000	0.000
180	A	232	GLN	0	-0.016	-0.009	48.088	0.000	0.000	0.000	0.000	0.000	0.000
181	A	233	MET	0	-0.009	0.013	42.339	0.000	0.000	0.000	0.000	0.000	0.000
182	A	234	LEU	0	0.017	0.011	42.712	0.002	0.002	0.000	0.000	0.000	0.000
183	A	235	SER	0	-0.023	-0.017	45.524	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	236	TYR	0	0.082	0.030	41.646	0.000	0.000	0.000	0.000	0.000	0.000
185	A	237	ASN	0	-0.023	-0.032	44.143	0.000	0.000	0.000	0.000	0.000	0.000
186	A	238	GLN	0	0.019	0.024	45.450	0.000	0.000	0.000	0.000	0.000	0.000
187	A	239	VAL	0	0.086	0.047	40.394	0.001	0.001	0.000	0.000	0.000	0.000
188	A	240	ASN	0	-0.015	0.000	40.536	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	241	LYS	1	0.908	0.959	41.096	0.016	0.016	0.000	0.000	0.000	0.000
190	A	242	ILE	0	-0.024	0.001	38.212	0.002	0.002	0.000	0.000	0.000	0.000
191	A	243	ILE	0	0.015	0.023	35.531	0.002	0.002	0.000	0.000	0.000	0.000
192	A	244	ASN	0	0.015	0.002	36.192	0.002	0.002	0.000	0.000	0.000	0.000
193	A	245	SER	0	-0.088	-0.037	37.863	0.003	0.003	0.000	0.000	0.000	0.000
194	A	246	ASN	0	-0.070	-0.041	34.042	0.004	0.004	0.000	0.000	0.000	0.000
195	A	247	PHE	0	-0.026	0.004	29.266	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	248	PRO	0	-0.001	0.007	32.513	0.001	0.001	0.000	0.000	0.000	0.000
197	A	249	GLN	0	0.038	0.010	29.081	0.000	0.000	0.000	0.000	0.000	0.000
198	A	250	GLN	0	-0.027	-0.024	31.935	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	251	ASP	-1	-0.902	-0.932	26.924	0.003	0.003	0.000	0.000	0.000	0.000
200	A	252	LEU	0	0.029	0.012	27.700	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	253	CYS	0	0.031	0.018	24.935	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	254	PHE	0	0.144	0.066	26.338	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	255	GLN	0	-0.022	-0.007	29.408	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	256	THR	0	-0.078	-0.059	28.261	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	257	GLU	-1	-0.868	-0.946	26.365	-0.057	-0.057	0.000	0.000	0.000	0.000
206	A	258	LYS	1	0.851	0.934	30.122	0.021	0.021	0.000	0.000	0.000	0.000
207	A	259	LEU	0	-0.013	0.001	33.560	0.000	0.000	0.000	0.000	0.000	0.000
208	A	260	LEU	0	-0.019	-0.004	29.019	0.000	0.000	0.000	0.000	0.000	0.000
209	A	261	PHE	0	0.003	-0.025	28.536	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	262	THR	0	-0.008	-0.016	34.216	0.004	0.004	0.000	0.000	0.000	0.000
211	A	263	SER	0	-0.041	-0.005	36.287	0.000	0.000	0.000	0.000	0.000	0.000
212	A	264	LEU	0	0.014	0.006	32.022	0.001	0.001	0.000	0.000	0.000	0.000
213	A	265	PHE	0	0.018	0.000	34.334	0.003	0.003	0.000	0.000	0.000	0.000
214	A	266	GLN	0	-0.029	-0.028	38.815	0.005	0.005	0.000	0.000	0.000	0.000
215	A	267	ASP	-1	-0.800	-0.879	38.771	-0.060	-0.060	0.000	0.000	0.000	0.000
216	A	268	PRO	0	0.050	0.009	40.308	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	269	ALA	0	0.049	0.040	39.679	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	270	PHE	0	0.004	-0.002	32.634	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	271	ILE	0	-0.013	-0.005	37.266	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	272	SER	0	0.003	-0.004	39.459	0.001	0.001	0.000	0.000	0.000	0.000
221	A	273	ALA	0	-0.003	-0.004	35.138	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	274	LEU	0	-0.003	-0.001	33.542	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	275	THR	0	-0.044	-0.040	35.782	0.001	0.001	0.000	0.000	0.000	0.000
224	A	276	SER	0	-0.004	0.003	37.675	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	277	ALA	0	0.007	0.015	33.499	0.000	0.000	0.000	0.000	0.000	0.000
226	A	278	PHE	0	0.041	0.022	33.681	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	279	TRP	0	-0.042	0.007	37.221	0.003	0.003	0.000	0.000	0.000	0.000
228	A	280	GLN	0	-0.044	-0.029	39.002	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	281	SER	0	-0.037	-0.025	39.925	0.000	0.000	0.000	0.000	0.000	0.000
230	A	282	LEU	0	-0.022	0.000	35.313	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	283	HIS	0	0.053	0.036	35.966	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	284	ILE	0	-0.028	-0.013	37.839	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	285	THR	0	0.004	-0.019	38.949	0.002	0.002	0.000	0.000	0.000	0.000
234	A	286	SER	0	0.034	-0.002	40.714	0.001	0.001	0.000	0.000	0.000	0.000
235	A	287	SER	0	0.049	0.030	42.862	0.000	0.000	0.000	0.000	0.000	0.000
236	A	288	SER	0	0.005	0.012	40.317	0.001	0.001	0.000	0.000	0.000	0.000
237	A	289	VAL	0	-0.026	-0.007	37.389	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	290	GLU	-1	-0.949	-0.982	39.460	-0.050	-0.050	0.000	0.000	0.000	0.000
239	A	291	HIS	0	-0.024	0.001	41.096	0.003	0.003	0.000	0.000	0.000	0.000
240	A	292	ILE	0	-0.031	-0.028	34.995	0.001	0.001	0.000	0.000	0.000	0.000
241	A	293	TYR	0	0.019	-0.002	36.811	0.000	0.000	0.000	0.000	0.000	0.000
242	A	294	ALA	0	0.019	0.008	38.420	0.002	0.002	0.000	0.000	0.000	0.000
243	A	295	GLN	0	-0.022	-0.009	38.185	0.005	0.005	0.000	0.000	0.000	0.000
244	A	296	ILE	0	0.011	0.017	33.231	0.001	0.001	0.000	0.000	0.000	0.000
245	A	297	MET	0	-0.035	-0.023	36.656	0.003	0.003	0.000	0.000	0.000	0.000
246	A	298	SER	0	-0.026	-0.011	38.979	0.004	0.004	0.000	0.000	0.000	0.000
247	A	299	GLU	-1	-0.810	-0.891	33.162	-0.064	-0.064	0.000	0.000	0.000	0.000
248	A	300	ASN	0	0.000	0.010	36.013	0.003	0.003	0.000	0.000	0.000	0.000
249	A	301	ILE	0	-0.049	-0.030	37.106	0.004	0.004	0.000	0.000	0.000	0.000
250	A	302	GLU	-1	-0.893	-0.955	39.983	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	303	ASN	0	-0.040	-0.037	34.646	0.005	0.005	0.000	0.000	0.000	0.000
252	A	304	ARG	1	0.853	0.924	37.798	0.028	0.028	0.000	0.000	0.000	0.000
253	A	305	LEU	0	-0.036	-0.022	39.099	0.003	0.003	0.000	0.000	0.000	0.000
254	A	306	ASN	0	-0.032	-0.013	39.145	0.005	0.005	0.000	0.000	0.000	0.000
255	A	307	PHE	0	-0.062	-0.023	35.661	0.002	0.002	0.000	0.000	0.000	0.000
256	A	308	MET	0	-0.090	-0.028	34.821	0.002	0.002	0.000	0.000	0.000	0.000
257	A	309	PRO	0	-0.004	0.010	39.321	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	310	GLU	-1	-0.903	-0.960	40.525	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	311	GLN	0	-0.038	0.002	36.887	0.002	0.002	0.000	0.000	0.000	0.000
260	A	312	ARG	1	0.943	0.970	37.163	0.010	0.010	0.000	0.000	0.000	0.000
261	A	313	VAL	0	-0.043	-0.023	34.884	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	314	ILE	0	-0.035	-0.014	32.190	0.000	0.000	0.000	0.000	0.000	0.000
263	A	315	ASN	0	0.034	0.011	35.778	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	316	ASN	0	0.083	0.040	33.387	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	317	CYS	0	-0.052	-0.006	29.407	0.007	0.007	0.000	0.000	0.000	0.000
266	A	318	GLY	0	0.029	0.019	30.370	0.000	0.000	0.000	0.000	0.000	0.000
267	A	319	HIS	0	-0.015	-0.009	30.875	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	320	ILE	0	-0.025	-0.011	24.272	0.001	0.001	0.000	0.000	0.000	0.000
269	A	321	ILE	0	0.011	0.011	27.645	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	322	LYS	1	0.884	0.953	20.619	0.182	0.182	0.000	0.000	0.000	0.000
271	A	323	ILE	0	0.014	0.009	27.110	0.001	0.001	0.000	0.000	0.000	0.000
272	A	324	ASN	0	0.025	0.016	25.252	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	325	ALA	0	0.017	0.023	29.041	0.007	0.007	0.000	0.000	0.000	0.000
274	A	326	VAL	0	-0.039	-0.013	30.518	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	340	ARG	1	0.889	0.933	34.778	0.068	0.068	0.000	0.000	0.000	0.000
276	A	341	ALA	0	0.015	0.018	36.688	0.003	0.003	0.000	0.000	0.000	0.000
277	A	342	TYR	0	-0.061	-0.057	32.946	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	343	GLU	-1	-0.904	-0.945	29.057	-0.135	-0.135	0.000	0.000	0.000	0.000
279	A	344	VAL	0	-0.020	-0.017	30.676	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	345	SER	0	-0.054	-0.023	27.159	0.000	0.000	0.000	0.000	0.000	0.000
281	A	346	SER	0	-0.026	-0.055	29.051	0.001	0.001	0.000	0.000	0.000	0.000
282	A	347	SER	0	0.005	0.002	27.620	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	348	ILE	0	0.041	0.025	29.606	0.005	0.005	0.000	0.000	0.000	0.000
284	A	349	LEU	0	-0.004	-0.014	26.271	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	350	PRO	0	0.011	0.013	30.278	0.007	0.007	0.000	0.000	0.000	0.000
286	A	351	SER	0	-0.037	-0.045	31.596	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	352	HIS	0	-0.060	-0.052	31.085	0.002	0.002	0.000	0.000	0.000	0.000
288	A	353	ILE	0	-0.044	-0.021	31.536	0.000	0.000	0.000	0.000	0.000	0.000
289	A	354	THR	0	0.063	0.036	28.848	0.000	0.000	0.000	0.000	0.000	0.000
290	A	355	CYS	0	0.010	-0.025	30.592	0.003	0.003	0.000	0.000	0.000	0.000
291	A	356	ASN	0	-0.044	-0.017	26.371	0.009	0.009	0.000	0.000	0.000	0.000
292	A	357	GLY	0	-0.006	-0.018	29.733	0.007	0.007	0.000	0.000	0.000	0.000
293	A	358	VAL	0	-0.036	-0.016	30.400	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	359	GLY	0	0.025	0.007	27.707	0.000	0.000	0.000	0.000	0.000	0.000
295	A	360	ILE	0	-0.047	-0.016	25.978	0.006	0.006	0.000	0.000	0.000	0.000
296	A	361	ASN	0	0.017	0.013	28.356	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	362	LYS	1	0.834	0.921	23.116	0.173	0.173	0.000	0.000	0.000	0.000
298	A	363	ILE	0	-0.012	0.005	28.680	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	364	GLU	-1	-0.855	-0.927	26.460	-0.154	-0.154	0.000	0.000	0.000	0.000
300	A	365	THR	0	-0.025	-0.026	30.212	0.003	0.003	0.000	0.000	0.000	0.000
301	A	366	SER	0	-0.027	-0.026	29.959	0.002	0.002	0.000	0.000	0.000	0.000
302	A	367	TYR	0	0.028	-0.002	31.979	0.004	0.004	0.000	0.000	0.000	0.000
303	A	368	LEU	0	0.028	0.017	33.737	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	369	VAL	0	-0.017	0.002	35.859	0.005	0.005	0.000	0.000	0.000	0.000
305	A	370	HIS	0	0.029	0.010	38.007	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	371	ALA	0	0.057	0.002	40.480	0.002	0.002	0.000	0.000	0.000	0.000
307	A	372	GLY	0	-0.011	0.006	41.432	0.002	0.002	0.000	0.000	0.000	0.000
308	A	373	THR	0	-0.076	-0.029	42.070	0.002	0.002	0.000	0.000	0.000	0.000
309	A	374	LEU	0	0.016	0.008	44.067	0.000	0.000	0.000	0.000	0.000	0.000
310	A	375	PRO	0	0.051	0.021	43.619	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	376	SER	0	0.058	0.017	44.996	0.002	0.002	0.000	0.000	0.000	0.000
312	A	377	SER	0	0.039	0.017	46.403	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	378	GLU	-1	-0.970	-0.978	47.719	-0.039	-0.039	0.000	0.000	0.000	0.000
314	A	379	GLY	0	0.016	0.005	46.902	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	380	LEU	0	0.003	-0.009	41.731	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	381	ARG	1	0.924	0.978	43.839	0.038	0.038	0.000	0.000	0.000	0.000
317	A	382	ASN	0	-0.066	-0.035	45.903	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	383	ALA	0	-0.051	-0.014	42.410	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	384	ILE	0	-0.034	-0.012	38.757	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	385	PRO	0	0.081	0.046	41.588	0.001	0.001	0.000	0.000	0.000	0.000
321	A	386	PRO	0	-0.007	-0.025	41.488	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	387	GLU	-1	-0.899	-0.945	40.453	-0.066	-0.066	0.000	0.000	0.000	0.000
323	A	388	SER	0	-0.049	-0.018	39.160	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	389	ARG	1	0.778	0.885	36.453	0.063	0.063	0.000	0.000	0.000	0.000
325	A	390	GLN	0	-0.013	-0.016	30.463	0.005	0.005	0.000	0.000	0.000	0.000
326	A	391	VAL	0	0.015	0.010	33.190	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	392	SER	0	-0.041	-0.037	28.231	0.000	0.000	0.000	0.000	0.000	0.000
328	A	393	PHE	0	0.020	0.005	30.303	0.006	0.006	0.000	0.000	0.000	0.000
329	A	394	ALA	0	-0.019	-0.012	25.518	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	395	ILE	0	0.030	0.034	27.365	0.008	0.008	0.000	0.000	0.000	0.000
331	A	396	ILE	0	-0.021	0.010	22.687	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	397	SER	0	0.013	-0.013	24.440	0.016	0.016	0.000	0.000	0.000	0.000
333	A	398	PRO	0	-0.029	0.003	23.755	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	399	ASP	-1	-0.895	-0.941	21.466	-0.053	-0.053	0.000	0.000	0.000	0.000

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