FMO DATABASE

FMODB ID: G55L1

Calculation Name: 3OIT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3OIT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8LIL0

Base Structure: X-ray

Registration Date: 2023-09-21

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	373
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5954329.775722
FMO2-HF: Nuclear repulsion	5811333.688229
FMO2-HF: Total energy	-142996.087492
FMO2-MP2: Total energy	-143406.188493

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:17:MET)

Summations of interaction energy for fragment #1(A:17:MET)

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.
-2.056	0.489	0.044	-1.351	-1.237	-0.002

Interaction energy analysis for fragmet #1(A:17:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.021

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	19	ARG	1	0.850	0.894	3.288	-2.210	0.335	0.044	-1.351	-1.237	-0.002
4	A	20	SER	0	0.050	0.034	5.552	0.236	0.236	0.000	0.000	0.000	0.000
5	A	21	GLN	0	0.023	0.010	7.658	-0.167	-0.167	0.000	0.000	0.000	0.000
6	A	22	ARG	1	0.952	0.996	11.084	0.018	0.018	0.000	0.000	0.000	0.000
7	A	23	ALA	0	-0.002	0.003	13.537	0.017	0.017	0.000	0.000	0.000	0.000
8	A	24	ASP	-1	-1.037	-1.031	16.864	0.069	0.069	0.000	0.000	0.000	0.000
9	A	25	GLY	0	0.052	0.031	19.525	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	26	LEU	0	-0.031	-0.013	21.519	0.000	0.000	0.000	0.000	0.000	0.000
11	A	27	ALA	0	-0.057	-0.036	22.304	0.005	0.005	0.000	0.000	0.000	0.000
12	A	28	ALA	0	0.013	0.003	23.907	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	29	VAL	0	0.004	-0.007	27.396	0.002	0.002	0.000	0.000	0.000	0.000
14	A	30	LEU	0	-0.028	-0.018	26.115	0.000	0.000	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.022	0.017	30.491	0.000	0.000	0.000	0.000	0.000	0.000
16	A	32	ILE	0	-0.024	-0.020	32.746	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	33	GLY	0	0.016	0.025	35.462	0.000	0.000	0.000	0.000	0.000	0.000
18	A	34	THR	0	-0.001	0.000	37.159	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	35	ALA	0	0.006	0.008	39.781	0.001	0.001	0.000	0.000	0.000	0.000
20	A	36	ASN	0	-0.005	-0.034	41.875	0.000	0.000	0.000	0.000	0.000	0.000
21	A	37	PRO	0	0.026	0.025	44.440	0.000	0.000	0.000	0.000	0.000	0.000
22	A	38	PRO	0	0.017	0.008	46.920	0.000	0.000	0.000	0.000	0.000	0.000
23	A	39	ASN	0	-0.035	-0.009	50.335	0.001	0.001	0.000	0.000	0.000	0.000
24	A	40	CYS	0	-0.028	-0.015	52.027	0.000	0.000	0.000	0.000	0.000	0.000
25	A	41	VAL	0	0.016	0.020	53.185	0.000	0.000	0.000	0.000	0.000	0.000
26	A	42	THR	0	0.032	-0.025	54.853	0.000	0.000	0.000	0.000	0.000	0.000
27	A	43	GLN	0	-0.029	-0.027	55.296	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	44	GLU	-1	-0.978	-0.984	58.186	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	45	GLU	-1	-0.823	-0.876	59.221	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	46	ILE	0	-0.002	0.009	54.647	0.000	0.000	0.000	0.000	0.000	0.000
31	A	47	PRO	0	-0.023	-0.029	58.716	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	48	ASP	-1	-0.851	-0.921	61.671	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	49	PHE	0	-0.010	-0.003	54.774	0.000	0.000	0.000	0.000	0.000	0.000
34	A	50	TYR	0	-0.041	-0.041	55.948	0.000	0.000	0.000	0.000	0.000	0.000
35	A	51	PHE	0	0.004	-0.012	59.153	0.000	0.000	0.000	0.000	0.000	0.000
36	A	52	ARG	1	0.932	0.974	62.315	0.005	0.005	0.000	0.000	0.000	0.000
37	A	53	VAL	0	-0.020	-0.008	57.422	0.000	0.000	0.000	0.000	0.000	0.000
38	A	54	THR	0	-0.023	-0.017	57.829	0.000	0.000	0.000	0.000	0.000	0.000
39	A	55	ASN	0	-0.074	-0.023	60.461	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	56	SER	0	0.015	-0.011	62.845	0.000	0.000	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-0.821	-0.901	65.064	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	58	HIS	0	-0.017	0.002	67.105	0.001	0.001	0.000	0.000	0.000	0.000
43	A	59	LEU	0	0.013	0.020	64.907	0.000	0.000	0.000	0.000	0.000	0.000
44	A	60	THR	0	0.051	0.012	67.630	0.000	0.000	0.000	0.000	0.000	0.000
45	A	61	ALA	0	-0.024	-0.019	68.941	0.000	0.000	0.000	0.000	0.000	0.000
46	A	62	LEU	0	-0.059	-0.024	62.599	0.000	0.000	0.000	0.000	0.000	0.000
47	A	63	LYS	1	0.846	0.912	64.319	0.005	0.005	0.000	0.000	0.000	0.000
48	A	64	ASP	-1	-0.799	-0.887	64.887	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	65	LYS	1	0.874	0.951	63.819	0.007	0.007	0.000	0.000	0.000	0.000
50	A	66	PHE	0	0.043	0.017	57.040	0.000	0.000	0.000	0.000	0.000	0.000
51	A	67	LYS	1	0.930	0.961	60.948	0.004	0.004	0.000	0.000	0.000	0.000
52	A	68	ARG	1	0.848	0.907	62.141	0.004	0.004	0.000	0.000	0.000	0.000
53	A	69	ILE	0	-0.031	-0.016	57.698	0.000	0.000	0.000	0.000	0.000	0.000
54	A	70	CYS	0	0.002	-0.004	57.453	0.000	0.000	0.000	0.000	0.000	0.000
55	A	71	GLN	0	-0.035	-0.009	57.692	0.000	0.000	0.000	0.000	0.000	0.000
56	A	72	GLU	-1	-0.913	-0.953	58.624	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	73	MET	0	-0.096	-0.015	53.503	0.000	0.000	0.000	0.000	0.000	0.000
58	A	74	GLY	0	0.025	0.015	53.016	0.000	0.000	0.000	0.000	0.000	0.000
59	A	75	VAL	0	-0.036	0.000	50.954	0.000	0.000	0.000	0.000	0.000	0.000
60	A	76	GLN	0	-0.012	-0.004	53.405	0.000	0.000	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.797	0.892	52.281	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	78	ARG	1	0.795	0.910	49.425	0.004	0.004	0.000	0.000	0.000	0.000
63	A	79	TYR	0	0.010	0.007	47.568	0.000	0.000	0.000	0.000	0.000	0.000
64	A	80	LEU	0	-0.009	0.005	48.605	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	81	HIS	0	0.032	-0.006	45.211	0.001	0.001	0.000	0.000	0.000	0.000
66	A	82	HIS	0	0.002	-0.001	48.009	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	83	THR	0	-0.021	-0.048	51.031	0.001	0.001	0.000	0.000	0.000	0.000
68	A	84	GLU	-1	-0.781	-0.897	54.706	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	85	GLU	-1	-0.861	-0.883	55.778	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	86	MET	0	-0.041	0.003	48.926	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	87	LEU	0	-0.004	-0.009	52.972	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	88	SER	0	-0.048	-0.037	55.525	0.000	0.000	0.000	0.000	0.000	0.000
73	A	89	ALA	0	-0.067	-0.028	54.532	0.000	0.000	0.000	0.000	0.000	0.000
74	A	90	HIS	1	0.798	0.884	50.670	0.013	0.013	0.000	0.000	0.000	0.000
75	A	91	PRO	0	0.079	0.051	54.726	0.000	0.000	0.000	0.000	0.000	0.000
76	A	92	GLU	-1	-0.809	-0.903	53.257	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	93	PHE	0	-0.049	-0.016	48.856	0.000	0.000	0.000	0.000	0.000	0.000
78	A	94	VAL	0	0.005	-0.001	53.295	0.000	0.000	0.000	0.000	0.000	0.000
79	A	95	ASP	-1	-0.832	-0.910	56.463	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	96	ARG	1	0.771	0.871	55.262	0.012	0.012	0.000	0.000	0.000	0.000
81	A	97	ASP	-1	-0.917	-0.972	54.560	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	98	ALA	0	-0.040	-0.015	54.721	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	99	PRO	0	-0.061	-0.032	50.281	0.000	0.000	0.000	0.000	0.000	0.000
84	A	100	SER	0	0.011	-0.027	49.773	0.000	0.000	0.000	0.000	0.000	0.000
85	A	101	LEU	0	-0.031	-0.012	42.369	0.000	0.000	0.000	0.000	0.000	0.000
86	A	102	ASP	-1	-0.903	-0.947	44.169	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	103	ALA	0	0.075	0.032	44.554	0.000	0.000	0.000	0.000	0.000	0.000
88	A	104	ARG	1	0.746	0.871	45.442	0.015	0.015	0.000	0.000	0.000	0.000
89	A	105	LEU	0	-0.014	-0.021	39.377	0.001	0.001	0.000	0.000	0.000	0.000
90	A	106	ASP	-1	-0.912	-0.955	41.248	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	107	ILE	0	-0.042	-0.025	42.723	0.001	0.001	0.000	0.000	0.000	0.000
92	A	108	ALA	0	-0.006	-0.010	40.583	0.001	0.001	0.000	0.000	0.000	0.000
93	A	109	ALA	0	-0.056	-0.020	38.248	0.001	0.001	0.000	0.000	0.000	0.000
94	A	110	ASP	-1	-0.912	-0.948	37.898	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	111	ALA	0	0.010	0.002	39.896	0.002	0.002	0.000	0.000	0.000	0.000
96	A	112	VAL	0	-0.014	-0.005	36.281	0.002	0.002	0.000	0.000	0.000	0.000
97	A	113	PRO	0	-0.053	-0.041	35.183	0.002	0.002	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-0.927	-0.952	36.444	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	115	LEU	0	0.028	0.020	39.298	0.002	0.002	0.000	0.000	0.000	0.000
100	A	116	ALA	0	-0.004	-0.011	34.334	0.002	0.002	0.000	0.000	0.000	0.000
101	A	117	ALA	0	-0.005	-0.013	34.992	0.002	0.002	0.000	0.000	0.000	0.000
102	A	118	GLU	-1	-0.859	-0.908	36.022	0.005	0.005	0.000	0.000	0.000	0.000
103	A	119	ALA	0	-0.008	0.003	36.659	0.002	0.002	0.000	0.000	0.000	0.000
104	A	120	ALA	0	0.025	-0.005	32.404	0.002	0.002	0.000	0.000	0.000	0.000
105	A	121	LYS	1	0.879	0.939	33.948	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	122	LYS	1	0.794	0.882	35.960	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	123	ALA	0	0.019	0.020	33.171	0.001	0.001	0.000	0.000	0.000	0.000
108	A	124	ILE	0	-0.032	-0.036	30.612	0.002	0.002	0.000	0.000	0.000	0.000
109	A	125	ALA	0	-0.048	-0.025	33.120	0.002	0.002	0.000	0.000	0.000	0.000
110	A	126	GLU	-1	-0.808	-0.889	35.646	0.020	0.020	0.000	0.000	0.000	0.000
111	A	127	TRP	0	-0.077	-0.054	25.982	0.001	0.001	0.000	0.000	0.000	0.000
112	A	128	GLY	0	0.029	0.025	32.084	0.003	0.003	0.000	0.000	0.000	0.000
113	A	129	ARG	1	0.767	0.865	24.578	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	130	PRO	0	-0.014	-0.013	28.549	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	131	ALA	0	0.066	0.034	28.267	0.003	0.003	0.000	0.000	0.000	0.000
116	A	132	ALA	0	0.000	0.000	25.851	0.001	0.001	0.000	0.000	0.000	0.000
117	A	133	ASP	-1	-0.831	-0.903	23.958	0.059	0.059	0.000	0.000	0.000	0.000
118	A	134	ILE	0	-0.030	0.004	22.816	0.008	0.008	0.000	0.000	0.000	0.000
119	A	135	THR	0	-0.043	-0.047	18.118	0.002	0.002	0.000	0.000	0.000	0.000
120	A	136	HIS	0	-0.007	0.006	16.355	0.001	0.001	0.000	0.000	0.000	0.000
121	A	137	LEU	0	-0.009	0.005	21.138	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	138	VAL	0	0.004	0.008	23.382	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	139	VAL	0	0.022	0.004	25.814	0.001	0.001	0.000	0.000	0.000	0.000
124	A	140	THR	0	-0.056	-0.037	29.260	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	141	THR	0	0.034	-0.009	31.891	0.002	0.002	0.000	0.000	0.000	0.000
126	A	142	ASN	0	-0.028	-0.027	35.203	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	143	SER	0	-0.022	-0.023	37.888	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	144	GLY	0	0.038	0.007	36.193	0.001	0.001	0.000	0.000	0.000	0.000
129	A	145	ALA	0	-0.010	-0.007	35.359	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	146	HIS	0	0.040	0.039	34.297	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	147	VAL	0	-0.009	0.003	28.380	0.000	0.000	0.000	0.000	0.000	0.000
132	A	148	PRO	0	-0.012	-0.010	28.394	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	149	GLY	0	0.072	0.037	29.365	0.001	0.001	0.000	0.000	0.000	0.000
134	A	150	VAL	0	0.073	0.015	31.229	0.001	0.001	0.000	0.000	0.000	0.000
135	A	151	ASP	-1	-0.763	-0.896	26.375	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	152	PHE	0	-0.057	-0.031	26.717	0.003	0.003	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.919	0.957	28.777	0.022	0.022	0.000	0.000	0.000	0.000
138	A	154	LEU	0	0.062	0.019	29.981	0.002	0.002	0.000	0.000	0.000	0.000
139	A	155	VAL	0	-0.022	-0.002	26.190	0.003	0.003	0.000	0.000	0.000	0.000
140	A	156	PRO	0	-0.024	-0.010	29.021	0.003	0.003	0.000	0.000	0.000	0.000
141	A	157	LEU	0	0.002	0.014	31.935	0.001	0.001	0.000	0.000	0.000	0.000
142	A	158	LEU	0	-0.036	-0.019	30.263	0.001	0.001	0.000	0.000	0.000	0.000
143	A	159	GLY	0	-0.002	0.011	30.519	0.002	0.002	0.000	0.000	0.000	0.000
144	A	160	LEU	0	-0.024	-0.002	25.579	0.004	0.004	0.000	0.000	0.000	0.000
145	A	161	ARG	1	0.880	0.936	18.900	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	162	PRO	0	0.034	-0.005	22.380	0.000	0.000	0.000	0.000	0.000	0.000
147	A	163	SER	0	-0.064	-0.025	17.608	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	164	VAL	0	-0.018	0.006	18.537	0.015	0.015	0.000	0.000	0.000	0.000
149	A	165	ARG	1	0.895	0.942	12.669	-0.137	-0.137	0.000	0.000	0.000	0.000
150	A	166	ARG	1	0.880	0.940	19.367	0.017	0.017	0.000	0.000	0.000	0.000
151	A	167	THR	0	-0.024	-0.012	21.619	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	168	MET	0	-0.043	0.006	23.971	0.004	0.004	0.000	0.000	0.000	0.000
153	A	169	LEU	0	0.020	0.022	26.267	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	170	HIS	0	0.016	-0.002	29.351	0.004	0.004	0.000	0.000	0.000	0.000
155	A	171	LEU	0	-0.036	-0.011	32.599	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	172	ASN	0	-0.015	-0.016	30.652	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	173	GLY	0	0.032	0.012	34.104	0.001	0.001	0.000	0.000	0.000	0.000
158	A	174	CYS	0	-0.048	-0.036	36.973	0.001	0.001	0.000	0.000	0.000	0.000
159	A	175	PHE	0	0.042	0.030	31.730	0.002	0.002	0.000	0.000	0.000	0.000
160	A	176	ALA	0	0.014	0.006	32.522	0.001	0.001	0.000	0.000	0.000	0.000
161	A	177	GLY	0	0.036	0.021	31.574	0.001	0.001	0.000	0.000	0.000	0.000
162	A	178	CYS	0	-0.059	-0.017	31.350	0.003	0.003	0.000	0.000	0.000	0.000
163	A	179	ALA	0	0.051	0.034	28.757	0.001	0.001	0.000	0.000	0.000	0.000
164	A	180	ALA	0	-0.028	-0.022	27.062	0.000	0.000	0.000	0.000	0.000	0.000
165	A	181	LEU	0	0.014	-0.004	26.360	0.003	0.003	0.000	0.000	0.000	0.000
166	A	182	ARG	1	0.825	0.891	25.462	0.019	0.019	0.000	0.000	0.000	0.000
167	A	183	LEU	0	-0.016	-0.013	22.315	0.000	0.000	0.000	0.000	0.000	0.000
168	A	184	ALA	0	-0.039	-0.022	21.630	0.006	0.006	0.000	0.000	0.000	0.000
169	A	185	LYS	1	0.885	0.933	22.065	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	186	ASP	-1	-0.871	-0.927	18.503	0.004	0.004	0.000	0.000	0.000	0.000
171	A	187	LEU	0	-0.110	-0.074	17.307	0.012	0.012	0.000	0.000	0.000	0.000
172	A	188	ALA	0	-0.013	0.012	17.677	0.018	0.018	0.000	0.000	0.000	0.000
173	A	189	GLU	-1	-0.719	-0.847	18.187	0.035	0.035	0.000	0.000	0.000	0.000
174	A	190	ASN	0	-0.039	-0.003	12.203	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	191	SER	0	-0.110	-0.064	12.722	0.048	0.048	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.809	0.900	13.860	-0.131	-0.131	0.000	0.000	0.000	0.000
177	A	193	GLY	0	0.030	0.017	15.832	0.015	0.015	0.000	0.000	0.000	0.000
178	A	194	ALA	0	-0.062	-0.012	17.136	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	195	ARG	1	0.695	0.800	19.037	-0.073	-0.073	0.000	0.000	0.000	0.000
180	A	196	VAL	0	0.016	0.010	21.203	0.000	0.000	0.000	0.000	0.000	0.000
181	A	197	LEU	0	0.010	0.023	23.593	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	198	VAL	0	-0.012	-0.012	26.337	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	199	VAL	0	-0.018	-0.020	28.510	0.000	0.000	0.000	0.000	0.000	0.000
184	A	200	ALA	0	0.029	0.019	31.593	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	201	ALA	0	0.007	-0.003	34.258	0.001	0.001	0.000	0.000	0.000	0.000
186	A	202	GLU	-1	-0.749	-0.826	37.481	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	203	LEU	0	0.047	0.020	40.532	0.001	0.001	0.000	0.000	0.000	0.000
188	A	204	THR	0	0.007	-0.034	43.528	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	205	LEU	0	-0.003	0.010	45.082	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	206	MET	0	-0.024	0.001	41.092	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	207	TYR	0	-0.039	-0.040	42.146	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	208	PHE	0	-0.023	-0.003	47.869	0.000	0.000	0.000	0.000	0.000	0.000
193	A	209	THR	0	0.064	0.045	51.125	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	210	GLY	0	0.091	0.067	54.104	0.001	0.001	0.000	0.000	0.000	0.000
195	A	211	PRO	0	0.017	0.008	57.069	0.000	0.000	0.000	0.000	0.000	0.000
196	A	212	ASP	-1	-0.780	-0.863	55.767	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	213	GLU	-1	-0.899	-0.958	59.021	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	214	GLY	0	-0.003	-0.009	60.193	0.000	0.000	0.000	0.000	0.000	0.000
199	A	215	CYS	0	-0.060	-0.029	57.224	0.001	0.001	0.000	0.000	0.000	0.000
200	A	216	PHE	0	0.013	0.011	56.877	0.000	0.000	0.000	0.000	0.000	0.000
201	A	217	ARG	1	0.956	0.964	50.407	0.014	0.014	0.000	0.000	0.000	0.000
202	A	218	THR	0	-0.004	-0.012	52.687	0.000	0.000	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.001	0.003	53.907	0.000	0.000	0.000	0.000	0.000	0.000
204	A	220	LEU	0	-0.011	-0.005	51.420	0.001	0.001	0.000	0.000	0.000	0.000
205	A	221	VAL	0	0.008	-0.004	48.756	0.000	0.000	0.000	0.000	0.000	0.000
206	A	222	GLN	0	-0.065	-0.040	51.055	0.001	0.001	0.000	0.000	0.000	0.000
207	A	223	GLY	0	0.032	0.016	53.444	0.001	0.001	0.000	0.000	0.000	0.000
208	A	224	LEU	0	0.002	0.000	49.211	0.001	0.001	0.000	0.000	0.000	0.000
209	A	225	PHE	0	-0.037	-0.028	45.137	0.000	0.000	0.000	0.000	0.000	0.000
210	A	226	GLY	0	0.039	0.006	46.468	0.000	0.000	0.000	0.000	0.000	0.000
211	A	227	ASP	-1	-0.804	-0.860	44.340	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	228	GLY	0	0.039	-0.002	42.420	0.001	0.001	0.000	0.000	0.000	0.000
213	A	229	ALA	0	-0.069	-0.025	37.215	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	230	ALA	0	0.020	0.014	36.629	0.001	0.001	0.000	0.000	0.000	0.000
215	A	231	ALA	0	-0.030	-0.014	32.940	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	232	VAL	0	0.023	0.011	30.383	0.001	0.001	0.000	0.000	0.000	0.000
217	A	233	ILE	0	-0.003	0.009	27.137	0.000	0.000	0.000	0.000	0.000	0.000
218	A	234	VAL	0	0.016	0.006	24.264	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	235	GLY	0	0.015	-0.006	22.889	0.005	0.005	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.053	0.048	20.416	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	237	ASP	-1	-0.758	-0.865	20.353	0.088	0.088	0.000	0.000	0.000	0.000
222	A	238	ALA	0	0.024	0.023	23.218	0.004	0.004	0.000	0.000	0.000	0.000
223	A	239	ASP	-1	-0.782	-0.876	26.267	0.056	0.056	0.000	0.000	0.000	0.000
224	A	240	ASP	-1	-0.894	-0.955	27.846	0.052	0.052	0.000	0.000	0.000	0.000
225	A	241	VAL	0	-0.088	-0.031	30.839	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	242	GLU	-1	-0.711	-0.810	26.887	0.051	0.051	0.000	0.000	0.000	0.000
227	A	243	ARG	1	0.822	0.887	31.216	-0.036	-0.036	0.000	0.000	0.000	0.000
228	A	244	PRO	0	0.023	0.016	29.330	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	245	LEU	0	-0.040	0.024	31.733	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	246	PHE	0	0.060	0.004	32.252	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	247	GLU	-1	-0.885	-0.936	28.016	0.034	0.034	0.000	0.000	0.000	0.000
232	A	248	ILE	0	-0.011	-0.025	26.024	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	249	VAL	0	0.015	0.009	26.103	0.000	0.000	0.000	0.000	0.000	0.000
234	A	250	SER	0	-0.040	-0.019	26.461	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	251	ALA	0	0.024	0.007	25.754	0.001	0.001	0.000	0.000	0.000	0.000
236	A	252	ALA	0	-0.034	-0.002	26.645	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	253	GLN	0	0.020	-0.008	29.037	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	254	THR	0	-0.005	0.001	31.145	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	255	ILE	0	-0.034	-0.028	33.366	0.000	0.000	0.000	0.000	0.000	0.000
240	A	256	ILE	0	0.015	0.024	36.752	0.000	0.000	0.000	0.000	0.000	0.000
241	A	257	PRO	0	0.015	-0.005	40.530	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	258	GLU	-1	-0.952	-0.974	41.911	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	259	SER	0	0.024	0.005	42.900	0.001	0.001	0.000	0.000	0.000	0.000
244	A	260	ASP	-1	-0.884	-0.927	41.369	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	261	HIS	0	-0.008	-0.007	43.024	0.000	0.000	0.000	0.000	0.000	0.000
246	A	262	ALA	0	-0.048	-0.014	46.117	0.001	0.001	0.000	0.000	0.000	0.000
247	A	263	LEU	0	-0.004	-0.002	42.295	0.001	0.001	0.000	0.000	0.000	0.000
248	A	264	ASN	0	-0.045	-0.027	42.003	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	265	MET	0	-0.003	-0.003	40.101	0.001	0.001	0.000	0.000	0.000	0.000
250	A	266	ARG	1	0.815	0.913	40.730	0.019	0.019	0.000	0.000	0.000	0.000
251	A	267	PHE	0	0.054	0.021	37.064	0.001	0.001	0.000	0.000	0.000	0.000
252	A	268	THR	0	-0.070	-0.041	42.420	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	269	GLU	-1	-0.732	-0.864	45.769	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	270	ARG	1	0.845	0.938	47.643	0.020	0.020	0.000	0.000	0.000	0.000
255	A	271	ARG	1	0.810	0.902	47.219	0.016	0.016	0.000	0.000	0.000	0.000
256	A	272	LEU	0	-0.021	0.011	41.299	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	273	ASP	-1	-0.793	-0.880	44.615	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	274	GLY	0	0.023	-0.010	44.986	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	275	VAL	0	-0.092	-0.023	46.250	0.001	0.001	0.000	0.000	0.000	0.000
260	A	276	LEU	0	0.046	0.017	46.036	0.000	0.000	0.000	0.000	0.000	0.000
261	A	277	GLY	0	0.030	0.022	48.660	0.001	0.001	0.000	0.000	0.000	0.000
262	A	278	ARG	1	0.960	0.966	50.212	0.008	0.008	0.000	0.000	0.000	0.000
263	A	279	GLN	0	0.026	0.002	49.564	0.001	0.001	0.000	0.000	0.000	0.000
264	A	280	VAL	0	0.032	0.026	45.598	0.000	0.000	0.000	0.000	0.000	0.000
265	A	281	PRO	0	0.020	0.001	47.254	0.000	0.000	0.000	0.000	0.000	0.000
266	A	282	GLY	0	-0.009	0.021	49.140	0.001	0.001	0.000	0.000	0.000	0.000
267	A	283	LEU	0	0.053	0.016	45.476	0.000	0.000	0.000	0.000	0.000	0.000
268	A	284	ILE	0	0.010	0.012	43.477	0.000	0.000	0.000	0.000	0.000	0.000
269	A	285	GLY	0	0.021	0.011	45.119	0.000	0.000	0.000	0.000	0.000	0.000
270	A	286	ASP	-1	-0.950	-0.984	47.338	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	287	ASN	0	-0.071	-0.049	42.375	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	288	VAL	0	0.001	0.016	41.450	0.000	0.000	0.000	0.000	0.000	0.000
273	A	289	GLU	-1	-0.827	-0.901	40.908	0.000	0.000	0.000	0.000	0.000	0.000
274	A	290	ARG	1	0.856	0.920	39.306	0.006	0.006	0.000	0.000	0.000	0.000
275	A	291	CYS	0	-0.007	-0.015	37.765	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	292	LEU	0	0.019	0.004	36.338	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	293	LEU	0	-0.008	-0.008	36.138	0.001	0.001	0.000	0.000	0.000	0.000
278	A	294	ASP	-1	-0.883	-0.936	35.349	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	295	MET	0	-0.103	-0.034	32.177	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	296	PHE	0	0.000	-0.009	30.149	0.000	0.000	0.000	0.000	0.000	0.000
281	A	297	GLY	0	0.056	0.043	33.055	0.002	0.002	0.000	0.000	0.000	0.000
282	A	298	PRO	0	-0.051	-0.047	31.962	0.002	0.002	0.000	0.000	0.000	0.000
283	A	299	LEU	0	-0.051	-0.021	29.146	0.002	0.002	0.000	0.000	0.000	0.000
284	A	300	LEU	0	0.040	0.017	33.248	0.001	0.001	0.000	0.000	0.000	0.000
285	A	301	GLY	0	-0.013	0.004	36.994	0.000	0.000	0.000	0.000	0.000	0.000
286	A	302	GLY	0	-0.075	-0.040	39.241	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	303	ASP	-1	-0.910	-0.944	38.777	0.016	0.016	0.000	0.000	0.000	0.000
288	A	304	GLY	0	0.039	0.024	39.922	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	305	GLY	0	-0.038	-0.044	40.163	0.000	0.000	0.000	0.000	0.000	0.000
290	A	306	GLY	0	-0.075	-0.013	41.131	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	307	GLY	0	0.023	0.007	44.359	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	308	TRP	0	-0.020	-0.017	39.367	0.001	0.001	0.000	0.000	0.000	0.000
293	A	309	ASN	0	0.017	-0.007	43.973	0.000	0.000	0.000	0.000	0.000	0.000
294	A	310	ASP	-1	-0.905	-0.944	42.774	0.010	0.010	0.000	0.000	0.000	0.000
295	A	311	LEU	0	-0.024	0.004	38.247	0.001	0.001	0.000	0.000	0.000	0.000
296	A	312	PHE	0	-0.046	-0.018	35.642	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	313	TRP	0	0.022	-0.005	39.884	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	314	ALA	0	-0.003	0.012	38.014	0.000	0.000	0.000	0.000	0.000	0.000
299	A	315	VAL	0	-0.025	-0.018	38.624	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	316	HIS	0	0.000	-0.011	39.209	0.001	0.001	0.000	0.000	0.000	0.000
301	A	317	PRO	0	0.031	0.007	41.086	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	318	GLY	0	0.013	0.009	44.752	0.000	0.000	0.000	0.000	0.000	0.000
303	A	319	SER	0	-0.021	-0.041	46.075	0.000	0.000	0.000	0.000	0.000	0.000
304	A	320	SER	0	0.026	0.004	49.513	0.000	0.000	0.000	0.000	0.000	0.000
305	A	321	THR	0	0.004	0.004	51.462	0.000	0.000	0.000	0.000	0.000	0.000
306	A	322	ILE	0	-0.037	-0.006	45.591	0.000	0.000	0.000	0.000	0.000	0.000
307	A	323	MET	0	-0.018	0.026	44.290	0.001	0.001	0.000	0.000	0.000	0.000
308	A	324	ASP	-1	-0.792	-0.879	48.552	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	325	GLN	0	-0.064	-0.040	49.257	0.001	0.001	0.000	0.000	0.000	0.000
310	A	326	VAL	0	-0.004	0.001	44.204	0.000	0.000	0.000	0.000	0.000	0.000
311	A	327	ASP	-1	-0.741	-0.883	47.129	0.002	0.002	0.000	0.000	0.000	0.000
312	A	328	ALA	0	-0.065	-0.027	49.380	0.000	0.000	0.000	0.000	0.000	0.000
313	A	329	ALA	0	-0.024	-0.014	47.402	0.000	0.000	0.000	0.000	0.000	0.000
314	A	330	LEU	0	-0.029	-0.002	43.150	0.000	0.000	0.000	0.000	0.000	0.000
315	A	331	GLY	0	-0.015	0.000	47.197	0.001	0.001	0.000	0.000	0.000	0.000
316	A	332	LEU	0	-0.048	-0.015	45.199	0.001	0.001	0.000	0.000	0.000	0.000
317	A	333	GLU	-1	-0.908	-0.968	49.303	0.007	0.007	0.000	0.000	0.000	0.000
318	A	334	PRO	0	-0.006	-0.024	50.096	0.000	0.000	0.000	0.000	0.000	0.000
319	A	335	GLY	0	-0.018	-0.002	50.397	0.000	0.000	0.000	0.000	0.000	0.000
320	A	336	LYS	1	0.813	0.923	45.032	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	337	LEU	0	0.038	0.019	44.344	0.000	0.000	0.000	0.000	0.000	0.000
322	A	338	ALA	0	-0.001	0.006	46.710	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	339	ALA	0	0.031	0.024	43.850	0.000	0.000	0.000	0.000	0.000	0.000
324	A	340	SER	0	0.044	0.005	43.666	0.000	0.000	0.000	0.000	0.000	0.000
325	A	341	ARG	1	0.772	0.845	45.028	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	342	ARG	1	0.855	0.939	47.892	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	343	VAL	0	0.003	-0.004	43.413	0.000	0.000	0.000	0.000	0.000	0.000
328	A	344	LEU	0	0.000	0.001	46.677	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	345	SER	0	-0.016	-0.023	48.547	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	346	ASP	-1	-0.800	-0.895	49.312	0.002	0.002	0.000	0.000	0.000	0.000
331	A	347	TYR	0	-0.006	-0.017	46.107	0.000	0.000	0.000	0.000	0.000	0.000
332	A	348	GLY	0	0.056	0.051	47.648	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	349	ASN	0	-0.014	-0.021	44.051	0.001	0.001	0.000	0.000	0.000	0.000
334	A	350	MET	0	-0.026	0.024	42.053	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	351	SER	0	-0.026	-0.032	40.133	0.000	0.000	0.000	0.000	0.000	0.000
336	A	352	GLY	0	0.036	0.023	36.537	0.001	0.001	0.000	0.000	0.000	0.000
337	A	353	ALA	0	0.022	0.008	36.473	0.001	0.001	0.000	0.000	0.000	0.000
338	A	354	THR	0	-0.041	-0.026	37.894	0.002	0.002	0.000	0.000	0.000	0.000
339	A	355	VAL	0	0.043	0.013	35.721	0.001	0.001	0.000	0.000	0.000	0.000
340	A	356	ILE	0	-0.008	-0.001	33.332	0.001	0.001	0.000	0.000	0.000	0.000
341	A	357	PHE	0	0.040	0.003	36.937	0.002	0.002	0.000	0.000	0.000	0.000
342	A	358	ALA	0	-0.042	-0.006	40.334	0.001	0.001	0.000	0.000	0.000	0.000
343	A	359	LEU	0	0.029	0.007	34.220	0.001	0.001	0.000	0.000	0.000	0.000
344	A	360	ASP	-1	-0.814	-0.885	38.575	0.011	0.011	0.000	0.000	0.000	0.000
345	A	361	GLU	-1	-0.806	-0.894	39.899	0.007	0.007	0.000	0.000	0.000	0.000
346	A	362	LEU	0	-0.033	-0.027	39.384	0.000	0.000	0.000	0.000	0.000	0.000
347	A	363	ARG	1	0.760	0.870	37.956	-0.014	-0.014	0.000	0.000	0.000	0.000
348	A	364	ARG	1	0.718	0.847	40.950	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	365	GLN	0	-0.102	-0.048	44.456	0.001	0.001	0.000	0.000	0.000	0.000
350	A	376	PRO	0	-0.001	0.000	41.224	0.000	0.000	0.000	0.000	0.000	0.000
351	A	377	GLU	-1	-0.904	-0.954	37.195	0.023	0.023	0.000	0.000	0.000	0.000
352	A	378	LEU	0	0.027	0.021	33.454	0.001	0.001	0.000	0.000	0.000	0.000
353	A	379	GLY	0	0.054	0.001	35.860	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	380	VAL	0	-0.033	0.002	35.399	0.000	0.000	0.000	0.000	0.000	0.000
355	A	381	MET	0	-0.012	0.022	33.896	0.001	0.001	0.000	0.000	0.000	0.000
356	A	382	MET	0	-0.024	-0.020	34.538	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	383	ALA	0	0.022	-0.003	35.989	0.001	0.001	0.000	0.000	0.000	0.000
358	A	384	PHE	0	0.067	0.026	37.144	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	385	GLY	0	-0.023	-0.017	38.376	0.001	0.001	0.000	0.000	0.000	0.000
360	A	386	PRO	0	0.012	-0.001	38.334	0.000	0.000	0.000	0.000	0.000	0.000
361	A	387	GLY	0	-0.021	0.024	37.807	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	388	MET	0	0.008	0.011	39.160	0.000	0.000	0.000	0.000	0.000	0.000
363	A	389	THR	0	-0.038	-0.035	34.619	0.000	0.000	0.000	0.000	0.000	0.000
364	A	390	VAL	0	-0.001	-0.010	35.736	0.002	0.002	0.000	0.000	0.000	0.000
365	A	391	ASP	-1	-0.773	-0.871	30.744	-0.014	-0.014	0.000	0.000	0.000	0.000
366	A	392	ALA	0	0.033	0.015	31.851	0.002	0.002	0.000	0.000	0.000	0.000
367	A	393	MET	0	-0.021	-0.021	28.857	0.000	0.000	0.000	0.000	0.000	0.000
368	A	394	LEU	0	0.015	0.032	30.757	0.000	0.000	0.000	0.000	0.000	0.000
369	A	395	LEU	0	-0.042	-0.039	30.547	0.001	0.001	0.000	0.000	0.000	0.000
370	A	396	HIS	0	0.046	0.025	31.543	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	397	ALA	0	-0.015	-0.004	32.862	0.001	0.001	0.000	0.000	0.000	0.000
372	A	398	THR	0	-0.061	-0.056	34.153	0.001	0.001	0.000	0.000	0.000	0.000
373	A	399	SER	0	-0.059	-0.020	35.674	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:17:MET)