FMO DATABASE

FMODB ID: J3GV9

Calculation Name: 2PBE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PBE

Chain ID: A

ChEMBL ID:

UniProt ID: P17585

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3904668.573846
FMO2-HF: Nuclear repulsion	3789511.530665
FMO2-HF: Total energy	-115157.043181
FMO2-MP2: Total energy	-115487.603775

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:1:LEU)

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

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.
-5.241	-6.69	11.326	-4.909	-4.97	-0.014

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.074 / q_NPA : -0.043

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	3	SER	0	0.014	0.026	3.094	-2.984	-0.910	0.501	-0.713	-1.862	-0.002
4	A	4	GLU	-1	-0.823	-0.933	3.729	-1.004	-0.891	0.016	0.019	-0.148	0.000
5	A	5	GLN	0	-0.139	-0.070	6.923	0.193	0.193	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.854	-0.938	3.577	0.039	0.476	0.012	-0.212	-0.239	-0.001
7	A	7	MET	0	-0.025	0.004	6.363	0.329	0.329	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.012	0.000	8.860	0.122	0.122	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.888	-0.942	10.665	0.052	0.052	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.017	0.009	9.557	0.045	0.045	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.044	0.020	11.778	0.020	0.020	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.004	0.010	15.337	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.902	-0.982	15.922	0.147	0.147	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.012	0.003	17.291	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.022	0.006	19.112	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.052	-0.020	19.749	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.058	-0.028	20.535	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.816	-0.895	23.215	0.031	0.031	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.959	-0.991	25.141	0.019	0.019	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.878	0.944	24.701	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.026	0.006	22.330	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.825	0.920	26.570	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.018	0.005	25.715	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.009	0.015	19.801	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.009	-0.015	22.257	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.014	-0.003	15.291	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.947	-0.978	17.899	-0.288	-0.288	0.000	0.000	0.000	0.000
28	A	40	PHE	0	-0.064	-0.051	13.728	0.016	0.016	0.000	0.000	0.000	0.000
29	A	41	GLN	0	-0.005	-0.015	7.776	0.122	0.122	0.000	0.000	0.000	0.000
30	A	42	ASP	-1	-0.883	-0.924	10.631	-0.761	-0.761	0.000	0.000	0.000	0.000
31	A	43	TYR	0	-0.026	-0.019	7.022	0.210	0.210	0.000	0.000	0.000	0.000
32	A	44	ASP	-1	-0.809	-0.910	13.666	-0.282	-0.282	0.000	0.000	0.000	0.000
33	A	45	ILE	0	-0.051	-0.023	15.067	0.020	0.020	0.000	0.000	0.000	0.000
34	A	46	SER	0	0.034	0.020	18.597	0.013	0.013	0.000	0.000	0.000	0.000
35	A	47	TYR	0	-0.049	-0.040	18.091	0.006	0.006	0.000	0.000	0.000	0.000
36	A	48	PHE	0	0.031	0.013	23.766	0.003	0.003	0.000	0.000	0.000	0.000
37	A	49	VAL	0	0.024	-0.008	25.783	0.009	0.009	0.000	0.000	0.000	0.000
38	A	50	THR	0	-0.022	-0.011	28.716	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	51	ASP	-1	-0.878	-0.946	30.840	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	52	VAL	0	0.040	0.008	28.117	0.003	0.003	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.845	-0.947	28.538	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.003	0.014	29.039	0.006	0.006	0.000	0.000	0.000	0.000
43	A	55	PHE	0	-0.070	-0.053	23.413	0.007	0.007	0.000	0.000	0.000	0.000
44	A	56	LYS	1	0.883	0.961	25.207	0.041	0.041	0.000	0.000	0.000	0.000
45	A	57	GLU	-1	-0.950	-0.943	27.308	0.015	0.015	0.000	0.000	0.000	0.000
46	A	58	ASN	0	-0.072	-0.059	24.634	0.014	0.014	0.000	0.000	0.000	0.000
47	A	59	ASP	-1	-0.817	-0.916	20.203	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	60	GLN	0	-0.032	-0.013	19.730	0.024	0.024	0.000	0.000	0.000	0.000
49	A	61	TRP	0	-0.010	-0.004	19.236	0.030	0.030	0.000	0.000	0.000	0.000
50	A	62	LEU	0	0.025	0.013	16.493	0.011	0.011	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.905	-0.941	14.945	0.194	0.194	0.000	0.000	0.000	0.000
52	A	64	ILE	0	-0.060	-0.023	13.863	0.085	0.085	0.000	0.000	0.000	0.000
53	A	65	PHE	0	-0.022	-0.005	11.760	0.067	0.067	0.000	0.000	0.000	0.000
54	A	66	GLY	0	-0.024	-0.010	9.132	0.067	0.067	0.000	0.000	0.000	0.000
55	A	67	LYS	1	0.806	0.905	9.088	-0.496	-0.496	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.968	0.991	8.632	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	69	ILE	0	-0.014	0.005	8.891	0.057	0.057	0.000	0.000	0.000	0.000
58	A	70	MET	0	-0.042	-0.030	12.068	0.052	0.052	0.000	0.000	0.000	0.000
59	A	71	MET	0	-0.017	-0.015	14.248	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	72	GLN	0	-0.013	0.002	16.964	0.016	0.016	0.000	0.000	0.000	0.000
61	A	73	LYS	1	0.943	0.971	20.169	0.034	0.034	0.000	0.000	0.000	0.000
62	A	74	PRO	0	0.010	-0.005	21.957	0.012	0.012	0.000	0.000	0.000	0.000
63	A	75	GLU	-1	-0.811	-0.897	25.157	-0.112	-0.112	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.949	-0.982	26.241	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	77	MET	0	-0.070	-0.016	24.824	0.000	0.000	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.961	-0.971	28.738	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	79	LEU	0	-0.080	-0.044	29.491	0.001	0.001	0.000	0.000	0.000	0.000
68	A	80	PHE	0	-0.033	-0.033	27.248	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	81	PRO	0	-0.003	0.021	30.763	0.002	0.002	0.000	0.000	0.000	0.000
70	A	82	PRO	0	0.044	0.023	30.630	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.953	-0.993	30.937	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	84	LEU	0	-0.012	0.015	26.244	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	85	GLY	0	-0.012	-0.011	30.714	0.001	0.001	0.000	0.000	0.000	0.000
74	A	86	ASN	0	-0.055	-0.025	32.641	0.005	0.005	0.000	0.000	0.000	0.000
75	A	87	TRP	0	-0.049	-0.019	27.239	0.006	0.006	0.000	0.000	0.000	0.000
76	A	88	PHE	0	0.022	0.004	24.515	0.005	0.005	0.000	0.000	0.000	0.000
77	A	89	SER	0	-0.024	-0.022	21.809	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	90	TYR	0	0.006	-0.014	18.325	0.019	0.019	0.000	0.000	0.000	0.000
79	A	91	ILE	0	0.024	0.029	16.438	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	92	ILE	0	-0.044	-0.036	11.665	0.042	0.042	0.000	0.000	0.000	0.000
81	A	93	LEU	0	0.028	0.023	10.393	-0.073	-0.073	0.000	0.000	0.000	0.000
82	A	94	PHE	0	0.005	-0.035	6.804	0.192	0.192	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.893	-0.962	6.686	0.077	0.077	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.886	-0.933	1.508	-0.095	-5.300	10.758	-3.535	-2.018	-0.004
85	A	97	GLY	0	0.001	-0.003	3.158	-2.965	-1.833	0.039	-0.468	-0.703	-0.007
86	A	98	ASN	0	-0.054	-0.032	4.849	0.893	0.893	0.000	0.000	0.000	0.000
87	A	99	LYS	1	0.918	0.972	7.309	0.777	0.777	0.000	0.000	0.000	0.000
88	A	100	LEU	0	-0.070	-0.023	10.995	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	101	ASP	-1	-0.848	-0.924	13.403	-0.259	-0.259	0.000	0.000	0.000	0.000
90	A	102	LEU	0	-0.040	-0.014	17.175	0.006	0.006	0.000	0.000	0.000	0.000
91	A	103	THR	0	0.027	0.006	18.944	0.018	0.018	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.065	-0.032	22.389	0.004	0.004	0.000	0.000	0.000	0.000
93	A	105	ILE	0	0.016	0.016	25.109	0.003	0.003	0.000	0.000	0.000	0.000
94	A	106	PRO	0	0.020	0.015	28.332	0.006	0.006	0.000	0.000	0.000	0.000
95	A	107	ILE	0	0.004	-0.011	30.272	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.857	0.928	32.104	0.033	0.033	0.000	0.000	0.000	0.000
97	A	109	GLU	-1	-0.787	-0.915	32.969	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	110	ALA	0	0.006	0.021	31.429	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.878	-0.966	32.347	-0.054	-0.054	0.000	0.000	0.000	0.000
100	A	112	ASP	-1	-0.920	-0.955	35.316	-0.059	-0.059	0.000	0.000	0.000	0.000
101	A	113	TYR	0	-0.007	-0.007	25.588	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	114	PHE	0	-0.056	-0.043	28.135	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	115	ALA	0	-0.016	-0.013	32.098	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	116	ASN	0	-0.050	-0.005	33.299	0.004	0.004	0.000	0.000	0.000	0.000
105	A	117	ASN	0	-0.062	-0.033	29.056	0.003	0.003	0.000	0.000	0.000	0.000
106	A	118	ASP	-1	-0.876	-0.947	27.412	-0.152	-0.152	0.000	0.000	0.000	0.000
107	A	119	GLY	0	0.045	0.035	25.229	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.032	-0.022	21.006	0.018	0.018	0.000	0.000	0.000	0.000
109	A	121	VAL	0	-0.079	-0.034	23.778	0.007	0.007	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.868	0.941	20.149	0.202	0.202	0.000	0.000	0.000	0.000
111	A	123	VAL	0	0.046	0.032	21.967	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	124	LEU	0	-0.063	-0.041	17.586	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	125	LEU	0	-0.032	-0.030	21.796	0.013	0.013	0.000	0.000	0.000	0.000
114	A	126	ASP	-1	-0.745	-0.862	24.092	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	127	LYS	1	0.789	0.890	25.354	0.003	0.003	0.000	0.000	0.000	0.000
116	A	128	ASP	-1	-0.830	-0.921	29.485	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.070	-0.025	31.876	0.001	0.001	0.000	0.000	0.000	0.000
118	A	130	PHE	0	-0.027	-0.005	32.691	0.002	0.002	0.000	0.000	0.000	0.000
119	A	131	ILE	0	-0.017	0.006	33.001	0.000	0.000	0.000	0.000	0.000	0.000
120	A	132	ASN	0	-0.064	-0.034	34.287	0.001	0.001	0.000	0.000	0.000	0.000
121	A	133	TYR	0	-0.043	-0.063	28.827	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	134	LYS	1	0.842	0.915	29.029	0.096	0.096	0.000	0.000	0.000	0.000
123	A	135	VAL	0	0.013	0.011	29.085	0.005	0.005	0.000	0.000	0.000	0.000
124	A	136	THR	0	0.133	0.114	27.998	0.001	0.001	0.000	0.000	0.000	0.000
125	A	137	PRO	0	0.006	-0.018	26.076	0.007	0.007	0.000	0.000	0.000	0.000
126	A	138	ASN	0	-0.001	-0.020	24.216	0.008	0.008	0.000	0.000	0.000	0.000
127	A	139	ASP	-1	-0.782	-0.893	22.430	-0.158	-0.158	0.000	0.000	0.000	0.000
128	A	140	ARG	1	0.908	0.959	25.224	0.084	0.084	0.000	0.000	0.000	0.000
129	A	141	GLN	0	-0.031	-0.002	24.316	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	142	TYR	0	0.013	-0.004	21.067	0.000	0.000	0.000	0.000	0.000	0.000
131	A	143	TRP	0	0.009	0.020	24.443	0.003	0.003	0.000	0.000	0.000	0.000
132	A	144	ILE	0	-0.008	0.001	26.222	0.007	0.007	0.000	0.000	0.000	0.000
133	A	145	LYS	1	1.005	0.998	28.201	0.035	0.035	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.984	0.994	31.265	0.018	0.018	0.000	0.000	0.000	0.000
135	A	147	PRO	0	-0.005	0.026	33.969	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	148	THR	0	0.009	0.010	36.147	0.004	0.004	0.000	0.000	0.000	0.000
137	A	149	ALA	0	0.053	0.006	39.429	0.000	0.000	0.000	0.000	0.000	0.000
138	A	150	ARG	1	0.944	0.971	41.156	0.029	0.029	0.000	0.000	0.000	0.000
139	A	151	GLU	-1	-0.841	-0.910	35.997	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	152	PHE	0	-0.020	-0.023	37.004	0.000	0.000	0.000	0.000	0.000	0.000
141	A	153	ASP	-1	-0.894	-0.950	37.985	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.850	-0.935	37.372	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	155	CYS	0	-0.104	-0.031	32.809	0.001	0.001	0.000	0.000	0.000	0.000
144	A	156	CYS	0	-0.042	-0.025	35.380	0.003	0.003	0.000	0.000	0.000	0.000
145	A	157	ASN	0	-0.062	-0.028	37.792	0.000	0.000	0.000	0.000	0.000	0.000
146	A	158	GLU	-1	-0.809	-0.924	33.514	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	159	PHE	0	-0.050	-0.025	31.989	0.001	0.001	0.000	0.000	0.000	0.000
148	A	160	TRP	0	-0.005	-0.018	35.099	0.002	0.002	0.000	0.000	0.000	0.000
149	A	161	MET	0	0.022	0.023	38.299	0.002	0.002	0.000	0.000	0.000	0.000
150	A	162	VAL	0	0.038	0.032	33.120	0.001	0.001	0.000	0.000	0.000	0.000
151	A	163	SER	0	0.041	0.029	35.303	0.002	0.002	0.000	0.000	0.000	0.000
152	A	164	THR	0	-0.069	-0.055	36.289	0.002	0.002	0.000	0.000	0.000	0.000
153	A	165	TYR	0	-0.065	-0.029	35.941	0.001	0.001	0.000	0.000	0.000	0.000
154	A	166	VAL	0	0.035	0.021	33.018	0.000	0.000	0.000	0.000	0.000	0.000
155	A	167	VAL	0	-0.015	0.004	35.646	0.002	0.002	0.000	0.000	0.000	0.000
156	A	168	LYS	1	0.918	0.950	38.916	0.013	0.013	0.000	0.000	0.000	0.000
157	A	169	GLY	0	0.038	0.021	36.698	0.000	0.000	0.000	0.000	0.000	0.000
158	A	170	LEU	0	-0.034	-0.012	34.174	0.001	0.001	0.000	0.000	0.000	0.000
159	A	171	ALA	0	-0.033	-0.013	37.998	0.001	0.001	0.000	0.000	0.000	0.000
160	A	172	ARG	1	0.895	0.945	40.854	0.010	0.010	0.000	0.000	0.000	0.000
161	A	173	ASN	0	-0.053	-0.022	39.017	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	GLU	-1	-0.882	-0.926	36.653	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	175	ILE	0	-0.021	-0.023	31.790	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	176	LEU	0	0.038	0.003	29.532	0.001	0.001	0.000	0.000	0.000	0.000
165	A	177	PHE	0	0.037	0.037	30.749	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	178	ALA	0	-0.017	-0.022	32.534	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	179	ILE	0	-0.015	-0.027	26.879	0.000	0.000	0.000	0.000	0.000	0.000
168	A	180	ASP	-1	-0.879	-0.928	27.477	-0.035	-0.035	0.000	0.000	0.000	0.000
169	A	181	HIS	0	0.064	0.029	28.238	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.043	-0.019	28.039	0.000	0.000	0.000	0.000	0.000	0.000
171	A	183	ASN	0	-0.010	-0.027	24.011	0.007	0.007	0.000	0.000	0.000	0.000
172	A	184	GLU	-1	-0.966	-0.978	24.931	-0.062	-0.062	0.000	0.000	0.000	0.000
173	A	185	ILE	0	-0.032	0.001	26.544	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	186	VAL	0	-0.011	0.000	29.393	0.002	0.002	0.000	0.000	0.000	0.000
175	A	187	ARG	1	0.882	0.913	24.028	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	188	PRO	0	-0.013	-0.005	24.644	0.003	0.003	0.000	0.000	0.000	0.000
177	A	189	ASN	0	0.026	0.012	26.434	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	190	LEU	0	0.002	0.011	28.173	0.002	0.002	0.000	0.000	0.000	0.000
179	A	191	LEU	0	0.008	-0.005	22.368	0.004	0.004	0.000	0.000	0.000	0.000
180	A	192	ARG	1	0.900	0.965	26.545	0.047	0.047	0.000	0.000	0.000	0.000
181	A	193	MET	0	-0.002	0.020	28.414	0.002	0.002	0.000	0.000	0.000	0.000
182	A	194	MET	0	-0.034	-0.018	26.455	0.002	0.002	0.000	0.000	0.000	0.000
183	A	195	ALA	0	0.020	0.006	25.953	0.004	0.004	0.000	0.000	0.000	0.000
184	A	196	TRP	0	0.012	-0.019	27.420	0.002	0.002	0.000	0.000	0.000	0.000
185	A	197	HIS	0	0.015	0.012	30.671	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	198	ILE	0	0.003	0.001	25.751	0.001	0.001	0.000	0.000	0.000	0.000
187	A	199	ALA	0	-0.032	-0.040	29.071	0.001	0.001	0.000	0.000	0.000	0.000
188	A	200	SER	0	-0.068	-0.007	30.339	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	201	GLN	0	-0.057	-0.029	30.183	0.006	0.006	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.852	0.936	27.967	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	203	GLY	0	0.063	0.050	31.421	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	204	TYR	0	-0.030	-0.014	26.552	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	205	SER	0	-0.056	-0.020	28.559	0.002	0.002	0.000	0.000	0.000	0.000
194	A	206	PHE	0	-0.004	-0.009	22.955	0.000	0.000	0.000	0.000	0.000	0.000
195	A	207	SER	0	0.039	0.030	21.270	0.000	0.000	0.000	0.000	0.000	0.000
196	A	208	MET	0	-0.004	-0.002	21.137	0.003	0.003	0.000	0.000	0.000	0.000
197	A	209	GLY	0	0.030	0.015	17.658	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	210	LYS	1	0.954	0.971	16.002	0.189	0.189	0.000	0.000	0.000	0.000
199	A	211	ASN	0	-0.025	-0.028	16.409	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	212	TYR	0	0.010	-0.012	17.693	0.011	0.011	0.000	0.000	0.000	0.000
201	A	213	LYS	1	0.905	0.982	12.292	0.335	0.335	0.000	0.000	0.000	0.000
202	A	214	PHE	0	0.062	0.025	14.021	0.005	0.005	0.000	0.000	0.000	0.000
203	A	215	MET	0	0.013	0.018	17.045	0.018	0.018	0.000	0.000	0.000	0.000
204	A	216	LYS	1	0.901	0.952	14.753	-0.145	-0.145	0.000	0.000	0.000	0.000
205	A	217	ARG	1	0.830	0.927	13.920	-0.080	-0.080	0.000	0.000	0.000	0.000
206	A	218	TYR	0	0.040	0.018	18.137	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	219	LEU	0	-0.050	-0.012	21.480	0.002	0.002	0.000	0.000	0.000	0.000
208	A	220	SER	0	-0.005	-0.009	21.849	0.015	0.015	0.000	0.000	0.000	0.000
209	A	221	ASN	0	0.042	-0.016	21.043	0.001	0.001	0.000	0.000	0.000	0.000
210	A	222	LYS	1	0.965	0.994	23.145	-0.059	-0.059	0.000	0.000	0.000	0.000
211	A	223	GLU	-1	-0.799	-0.888	25.054	0.043	0.043	0.000	0.000	0.000	0.000
212	A	224	TRP	0	0.052	0.014	16.326	0.006	0.006	0.000	0.000	0.000	0.000
213	A	225	GLU	-1	-0.931	-0.962	22.606	0.110	0.110	0.000	0.000	0.000	0.000
214	A	226	GLU	-1	-0.819	-0.887	24.326	0.040	0.040	0.000	0.000	0.000	0.000
215	A	227	LEU	0	0.040	0.045	21.524	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	228	MET	0	-0.029	0.000	19.582	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	229	SER	0	-0.068	-0.054	23.168	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	230	THR	0	-0.059	-0.036	25.389	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	231	TYR	0	-0.013	0.009	21.324	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	232	SER	0	-0.035	-0.028	25.287	0.006	0.006	0.000	0.000	0.000	0.000
221	A	233	VAL	0	-0.010	0.005	25.712	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	234	ASN	0	0.032	0.018	27.180	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	235	GLY	0	0.066	0.015	28.968	0.003	0.003	0.000	0.000	0.000	0.000
224	A	236	TYR	0	0.062	0.030	32.718	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	237	GLN	0	0.003	-0.006	35.417	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	238	GLU	-1	-0.854	-0.925	30.716	0.041	0.041	0.000	0.000	0.000	0.000
227	A	239	MET	0	0.026	0.016	30.282	0.001	0.001	0.000	0.000	0.000	0.000
228	A	240	TRP	0	0.042	0.020	32.453	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	241	LYS	1	0.899	0.970	31.426	-0.044	-0.044	0.000	0.000	0.000	0.000
230	A	242	SER	0	0.019	0.014	29.205	0.001	0.001	0.000	0.000	0.000	0.000
231	A	243	LEU	0	0.028	0.017	31.014	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	244	PHE	0	-0.011	-0.015	33.368	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	245	THR	0	-0.033	-0.011	29.929	0.001	0.001	0.000	0.000	0.000	0.000
234	A	246	CYS	0	-0.019	-0.015	30.078	0.000	0.000	0.000	0.000	0.000	0.000
235	A	247	TYR	0	-0.025	-0.020	32.029	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	248	ALA	0	-0.041	-0.020	34.630	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	249	LEU	0	0.007	-0.004	28.977	0.000	0.000	0.000	0.000	0.000	0.000
238	A	250	PHE	0	0.045	0.026	32.471	0.000	0.000	0.000	0.000	0.000	0.000
239	A	251	ARG	1	0.849	0.947	34.277	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	252	LYS	1	0.871	0.951	32.476	-0.039	-0.039	0.000	0.000	0.000	0.000
241	A	253	TYR	0	-0.023	-0.051	30.010	0.000	0.000	0.000	0.000	0.000	0.000
242	A	254	SER	0	0.026	-0.011	34.340	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	255	LYS	1	0.923	0.967	36.788	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	256	ALA	0	0.008	0.014	35.637	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	257	VAL	0	0.004	0.004	34.067	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	258	SER	0	-0.077	-0.055	37.144	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	259	GLU	-1	-0.946	-0.971	40.555	0.013	0.013	0.000	0.000	0.000	0.000
248	A	260	GLY	0	-0.016	-0.003	39.453	0.000	0.000	0.000	0.000	0.000	0.000
249	A	261	LEU	0	-0.062	-0.033	37.039	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	262	ALA	0	-0.015	0.011	41.371	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	263	TYR	0	-0.089	-0.064	39.188	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	264	LYS	1	0.958	0.969	43.989	0.009	0.009	0.000	0.000	0.000	0.000
253	A	265	TYR	0	-0.032	-0.046	40.082	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	266	PRO	0	-0.019	-0.016	41.373	0.000	0.000	0.000	0.000	0.000	0.000
255	A	267	ASP	-1	-0.889	-0.930	44.389	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	268	TYR	0	-0.018	-0.024	41.061	0.001	0.001	0.000	0.000	0.000	0.000
257	A	269	ASP	-1	-0.783	-0.859	41.375	0.008	0.008	0.000	0.000	0.000	0.000
258	A	270	GLU	-1	-0.906	-0.959	42.414	0.004	0.004	0.000	0.000	0.000	0.000
259	A	271	GLY	0	-0.005	-0.003	45.877	0.001	0.001	0.000	0.000	0.000	0.000
260	A	272	ILE	0	-0.026	-0.033	40.699	0.000	0.000	0.000	0.000	0.000	0.000
261	A	273	THR	0	0.020	0.019	42.660	0.001	0.001	0.000	0.000	0.000	0.000
262	A	274	LYS	1	0.953	0.979	43.778	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	275	TYR	0	-0.032	-0.011	42.918	0.000	0.000	0.000	0.000	0.000	0.000
264	A	276	THR	0	-0.026	-0.017	40.529	0.001	0.001	0.000	0.000	0.000	0.000
265	A	277	GLU	-1	-0.893	-0.943	43.308	0.013	0.013	0.000	0.000	0.000	0.000
266	A	278	GLY	0	-0.014	-0.008	45.278	0.001	0.001	0.000	0.000	0.000	0.000
267	A	279	ILE	0	-0.086	-0.048	43.655	0.000	0.000	0.000	0.000	0.000	0.000
268	A	280	TYR	0	-0.039	-0.008	40.104	0.001	0.001	0.000	0.000	0.000	0.000
269	A	281	CYS	0	-0.077	-0.024	44.032	0.002	0.002	0.000	0.000	0.000	0.000
270	A	282	SER	0	-0.020	-0.011	47.285	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:1:LEU)