FMO DATABASE

FMODB ID: 3J9QL

Calculation Name: 2O8V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2O8V

Chain ID: A

ChEMBL ID:

UniProt ID: P17854

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	OptH
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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2843956.782429
FMO2-HF: Nuclear repulsion	2753829.178444
FMO2-HF: Total energy	-90127.603985
FMO2-MP2: Total energy	-90396.991591

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
0.184	1.36	-0.004	-0.466	-0.706	0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / 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	4	LEU	0	0.016	0.009	3.811	-2.563	-1.387	-0.004	-0.466	-0.706	0.002
4	A	5	ASP	-1	-0.843	-0.915	6.056	0.560	0.560	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.028	-0.029	7.826	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	7	ASN	0	-0.034	-0.030	11.308	0.010	0.010	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.093	0.056	10.285	0.004	0.004	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.011	-0.007	9.783	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.106	-0.059	13.205	0.014	0.014	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.954	-0.949	15.262	-0.085	-0.085	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.011	-0.003	12.859	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.004	0.003	17.258	0.035	0.035	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.958	0.968	18.933	0.118	0.118	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.015	-0.013	20.374	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.777	-0.892	16.738	-0.324	-0.324	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.898	0.977	15.367	0.122	0.122	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.049	-0.033	15.556	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.010	0.003	17.388	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.045	0.028	11.960	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.016	-0.028	12.434	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.036	-0.001	13.514	0.014	0.014	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.921	-0.955	12.064	-0.692	-0.692	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.013	0.000	9.503	-0.084	-0.084	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.006	-0.032	11.522	0.106	0.106	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.018	0.022	14.957	0.049	0.049	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.943	-0.964	11.613	-0.421	-0.421	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.008	-0.008	12.128	0.061	0.061	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.928	-0.958	15.301	-0.120	-0.120	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.852	0.921	16.449	0.362	0.362	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.027	0.008	13.893	0.022	0.022	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.832	-0.920	18.416	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.047	-0.036	19.437	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.852	-0.945	19.914	0.045	0.045	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.050	0.034	16.783	0.035	0.035	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.762	0.856	15.076	0.111	0.111	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.019	-0.009	15.069	0.031	0.031	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.018	0.005	14.816	0.068	0.068	0.000	0.000	0.000	0.000
38	A	39	TRP	0	0.010	0.002	8.071	0.202	0.202	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.008	-0.025	10.416	0.114	0.114	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.061	-0.033	11.828	0.120	0.120	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.890	-0.931	8.825	2.219	2.219	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.036	-0.012	5.781	0.359	0.359	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.066	-0.019	7.005	-0.174	-0.174	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.023	0.003	9.346	0.238	0.238	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.012	-0.006	11.042	-0.129	-0.129	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.859	-0.917	14.345	0.373	0.373	0.000	0.000	0.000	0.000
47	A	48	TYR	0	0.013	0.014	11.480	-0.109	-0.109	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.003	0.003	18.155	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.016	0.007	21.427	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.008	0.020	23.934	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.006	-0.002	26.779	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.026	-0.017	29.742	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.035	0.002	31.969	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.046	0.025	34.616	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.003	-0.019	36.584	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.076	0.035	31.698	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.010	0.021	31.469	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.055	0.016	30.788	0.007	0.007	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.008	0.017	28.363	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.037	0.011	26.048	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.042	-0.012	25.969	0.013	0.013	0.000	0.000	0.000	0.000
62	A	63	HIS	0	0.024	0.015	27.126	0.020	0.020	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.011	0.010	22.253	0.011	0.011	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.010	-0.019	21.014	0.012	0.012	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.008	-0.003	22.609	0.038	0.038	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.055	-0.015	24.451	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.068	-0.028	18.637	0.011	0.011	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.919	0.954	16.589	-0.421	-0.421	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.032	0.012	21.455	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.895	-0.944	23.986	0.206	0.206	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.033	0.001	20.701	0.020	0.020	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.001	-0.022	22.435	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.035	0.029	25.009	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.041	-0.020	25.138	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.013	0.003	28.758	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.037	-0.022	31.194	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.848	-0.921	33.836	0.047	0.047	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.021	-0.060	37.541	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.008	0.022	39.451	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.079	-0.032	42.656	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.021	0.010	38.069	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.029	-0.012	42.682	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.038	0.015	43.734	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.826	-0.948	44.963	0.031	0.031	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.037	-0.019	39.176	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	TYR	0	0.006	-0.002	40.026	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.979	0.996	40.676	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.045	0.031	36.175	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.024	-0.020	35.400	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.908	-0.957	36.964	0.073	0.073	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.979	-0.966	39.396	0.050	0.050	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.034	-0.031	33.896	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.061	-0.043	33.403	0.006	0.006	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.888	-0.922	34.649	0.091	0.091	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.917	0.964	36.167	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.115	-0.091	30.992	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.930	0.979	31.071	-0.099	-0.099	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.001	0.004	28.710	0.009	0.009	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.036	0.035	26.481	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.026	-0.022	28.752	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.891	0.957	27.569	-0.168	-0.168	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.033	0.014	30.972	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.055	-0.031	29.038	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.996	1.005	34.041	-0.080	-0.080	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.007	-0.011	36.570	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.012	0.005	37.722	0.004	0.004	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.858	-0.934	39.458	0.042	0.042	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.013	-0.012	42.461	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.077	0.033	44.805	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.052	0.020	46.693	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	TRP	0	-0.014	-0.001	46.004	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.010	-0.021	41.828	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.912	-0.951	46.933	0.022	0.022	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.007	0.013	50.233	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.850	0.942	43.045	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.039	-0.032	43.407	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.056	0.033	49.235	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.936	0.955	49.057	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.004	-0.003	43.918	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	TRP	0	0.001	-0.009	46.055	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.940	-0.970	47.220	0.008	0.008	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.075	-0.029	48.528	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.027	0.018	48.042	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.022	-0.005	42.995	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.775	-0.885	42.753	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.001	0.015	43.088	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.022	-0.028	40.957	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.951	-0.970	38.834	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.958	0.988	38.725	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.002	0.005	40.172	0.005	0.005	0.000	0.000	0.000	0.000
131	A	132	ASN	0	0.006	-0.025	36.393	0.008	0.008	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.932	-0.955	34.685	0.027	0.027	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.011	0.008	35.280	0.005	0.005	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.073	-0.044	37.460	0.008	0.008	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.902	0.956	33.498	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.041	-0.016	30.553	0.007	0.007	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.868	-0.919	30.609	0.072	0.072	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.031	0.013	31.093	0.009	0.009	0.000	0.000	0.000	0.000
139	A	140	MET	0	0.015	0.015	26.847	0.015	0.015	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.148	-0.098	26.517	0.009	0.009	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.907	0.974	26.509	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.023	0.014	27.471	0.014	0.014	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.043	-0.032	21.827	0.015	0.015	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.944	0.969	22.478	-0.079	-0.079	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.880	-0.936	23.850	0.146	0.146	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.048	-0.029	23.570	0.012	0.012	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.031	-0.011	19.700	0.018	0.018	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.006	-0.002	18.497	0.047	0.047	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.052	-0.020	13.425	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.019	0.012	13.957	-0.084	-0.084	0.000	0.000	0.000	0.000
151	A	152	TRP	0	-0.061	-0.055	16.281	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	153	PHE	0	0.009	0.015	15.987	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.008	-0.010	20.984	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.032	0.000	23.818	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.071	-0.032	25.120	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.922	0.959	25.914	0.010	0.010	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.791	0.870	21.710	0.116	0.116	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.853	-0.944	28.595	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.071	-0.023	31.003	0.004	0.004	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.002	0.006	32.912	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.040	0.000	32.386	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.019	0.002	26.875	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ARG	1	1.048	1.025	27.251	0.106	0.106	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.039	0.018	24.874	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.023	-0.013	24.436	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.070	-0.030	23.266	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.013	0.006	18.430	0.008	0.008	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.071	0.043	17.220	0.022	0.022	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.017	0.033	11.926	0.046	0.046	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.018	-0.030	16.359	-0.035	-0.035	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.045	0.043	13.938	0.029	0.029	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.080	-0.031	17.814	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.942	0.960	21.443	-0.049	-0.049	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.033	0.025	17.833	0.022	0.022	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.003	-0.002	16.814	0.032	0.032	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.036	-0.005	10.324	-0.057	-0.057	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.815	0.933	15.686	0.043	0.043	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.067	0.014	15.625	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.067	-0.043	18.309	0.022	0.022	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.083	0.048	19.963	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.009	0.014	20.943	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.006	-0.015	21.586	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.854	-0.923	23.286	-0.080	-0.080	0.000	0.000	0.000	0.000
184	A	185	TRP	0	0.010	0.018	24.613	0.009	0.009	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.780	-0.878	28.239	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.045	-0.054	31.971	0.009	0.009	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.945	0.992	35.028	0.029	0.029	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.048	0.016	29.074	0.004	0.004	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.031	-0.011	30.168	0.007	0.007	0.000	0.000	0.000	0.000
190	A	191	TYR	0	-0.004	0.008	32.736	0.007	0.007	0.000	0.000	0.000	0.000
191	A	192	GLN	0	-0.005	-0.020	33.981	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.011	0.011	27.585	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.021	-0.025	32.615	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.010	0.000	35.210	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.926	0.965	30.508	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	197	HIS	0	0.032	0.018	29.057	0.005	0.005	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.015	0.012	34.239	0.005	0.005	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.101	-0.045	31.926	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.955	0.964	36.609	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.026	0.011	36.982	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	HIS	0	-0.002	0.008	38.819	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.035	-0.003	40.539	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.007	0.016	43.651	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	TRP	0	-0.049	-0.037	40.870	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.976	-0.968	43.578	0.012	0.012	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.945	-0.972	46.442	0.018	0.018	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.019	-0.015	47.320	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.085	-0.040	44.504	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.036	0.036	41.671	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.006	-0.031	38.889	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.048	0.030	39.860	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	GLY	0	-0.045	-0.041	39.131	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.795	-0.874	40.108	0.033	0.033	0.000	0.000	0.000	0.000
214	A	215	THR	0	0.035	0.015	42.644	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	HIS	1	0.857	0.924	43.667	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.037	0.030	47.376	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.064	-0.016	42.142	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.865	0.934	38.061	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.997	1.022	44.922	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	235	LEU	0	0.023	-0.002	39.003	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	236	LYS	1	0.962	0.985	39.780	0.036	0.036	0.000	0.000	0.000	0.000
222	A	237	ARG	1	0.939	0.963	41.579	0.034	0.034	0.000	0.000	0.000	0.000
223	A	238	GLU	-1	-0.960	-0.967	42.665	-0.032	-0.032	0.000	0.000	0.000	0.000
224	A	239	CYS	0	0.003	-0.005	39.486	0.001	0.001	0.000	0.000	0.000	0.000
225	A	240	GLY	0	0.063	0.022	38.652	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	241	LEU	0	-0.031	-0.006	38.455	0.001	0.001	0.000	0.000	0.000	0.000
227	A	242	HIS	0	-0.059	-0.051	35.107	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	243	GLU	-1	-0.917	-0.968	38.883	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	244	GLY	0	-0.014	0.031	40.582	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)