FMO DATABASE

FMODB ID: K9633

Calculation Name: 2QM4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QM4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H9Q4

Base Structure: X-ray

Registration Date: 2023-09-20

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	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2579786.465629
FMO2-HF: Nuclear repulsion	2485919.081502
FMO2-HF: Total energy	-93867.384127
FMO2-MP2: Total energy	-94133.720399

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:SER)

Summations of interaction energy for fragment #1(A:-1: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.
-39.684	-43.518	32.059	-16.809	-11.415	-0.076

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.023

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	1	MET	0	-0.005	0.006	3.105	-5.213	-1.148	0.098	-2.139	-2.023	0.010
4	A	2	GLU	-1	-0.850	-0.901	1.635	-31.830	-40.896	31.951	-14.212	-8.672	-0.084
5	A	3	GLU	-1	-0.931	-0.974	3.589	-4.561	-3.394	0.010	-0.458	-0.720	-0.002
6	A	4	LEU	0	-0.097	-0.037	5.749	0.701	0.701	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.781	-0.892	7.579	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	6	GLN	0	-0.010	-0.004	7.101	0.340	0.340	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.010	0.001	9.629	0.237	0.237	0.000	0.000	0.000	0.000
10	A	8	LEU	0	-0.042	-0.019	11.672	0.153	0.153	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.033	-0.018	13.109	0.113	0.113	0.000	0.000	0.000	0.000
12	A	10	MET	0	-0.037	-0.013	12.233	0.079	0.079	0.000	0.000	0.000	0.000
13	A	11	GLN	0	-0.066	-0.016	15.937	0.103	0.103	0.000	0.000	0.000	0.000
14	A	12	PRO	0	0.018	0.002	18.275	0.001	0.001	0.000	0.000	0.000	0.000
15	A	13	TRP	0	-0.048	-0.041	21.109	0.011	0.011	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.014	0.012	23.748	0.006	0.006	0.000	0.000	0.000	0.000
17	A	15	TRP	0	0.002	-0.009	25.879	0.005	0.005	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.002	0.002	25.000	0.002	0.002	0.000	0.000	0.000	0.000
19	A	17	GLN	0	0.038	0.014	28.796	0.005	0.005	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.054	-0.033	27.944	0.006	0.006	0.000	0.000	0.000	0.000
21	A	19	ALA	0	-0.058	-0.033	32.084	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.952	-0.951	34.460	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	21	ASN	0	0.009	-0.005	31.708	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	22	SER	0	-0.004	-0.005	31.231	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	23	LEU	0	-0.031	-0.020	25.317	0.003	0.003	0.000	0.000	0.000	0.000
26	A	24	LEU	0	0.009	0.019	25.205	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	25	ALA	0	-0.001	-0.017	22.236	0.010	0.010	0.000	0.000	0.000	0.000
28	A	26	LYS	1	0.875	0.972	17.279	0.351	0.351	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.015	-0.011	16.636	0.026	0.026	0.000	0.000	0.000	0.000
30	A	28	PHE	0	0.003	0.022	10.118	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	29	ILE	0	0.012	0.005	13.457	0.062	0.062	0.000	0.000	0.000	0.000
32	A	30	THR	0	0.040	0.024	9.881	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.936	0.955	10.323	0.009	0.009	0.000	0.000	0.000	0.000
34	A	32	GLN	0	-0.026	-0.039	5.634	0.113	0.113	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.052	0.023	9.170	0.253	0.253	0.000	0.000	0.000	0.000
36	A	34	TYR	0	-0.064	-0.057	11.156	-0.140	-0.140	0.000	0.000	0.000	0.000
37	A	35	ALA	0	0.046	0.034	10.551	0.143	0.143	0.000	0.000	0.000	0.000
38	A	36	LEU	0	-0.038	-0.025	12.534	-0.079	-0.079	0.000	0.000	0.000	0.000
39	A	37	LEU	0	0.003	-0.008	16.087	0.023	0.023	0.000	0.000	0.000	0.000
40	A	38	VAL	0	0.004	0.007	18.111	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	39	SER	0	0.004	-0.009	21.744	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	40	ASP	-1	-0.773	-0.896	24.700	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	41	LEU	0	-0.058	-0.032	27.506	0.000	0.000	0.000	0.000	0.000	0.000
44	A	42	GLN	0	-0.064	-0.009	28.967	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	43	GLN	0	-0.024	-0.014	25.651	0.003	0.003	0.000	0.000	0.000	0.000
46	A	44	VAL	0	-0.007	-0.002	20.255	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	45	TRP	0	0.012	-0.003	20.404	0.008	0.008	0.000	0.000	0.000	0.000
48	A	46	HIS	0	-0.066	-0.056	11.625	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.700	-0.829	14.772	0.259	0.259	0.000	0.000	0.000	0.000
50	A	48	GLN	0	-0.033	-0.012	7.399	0.369	0.369	0.000	0.000	0.000	0.000
51	A	49	VAL	0	-0.048	-0.010	11.496	0.090	0.090	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.781	-0.906	7.952	1.126	1.126	0.000	0.000	0.000	0.000
53	A	51	THR	0	-0.003	-0.024	9.765	-0.142	-0.142	0.000	0.000	0.000	0.000
54	A	52	SER	0	0.013	0.004	11.493	-0.145	-0.145	0.000	0.000	0.000	0.000
55	A	53	VAL	0	0.023	0.022	12.635	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	54	VAL	0	-0.018	-0.002	14.109	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	55	SER	0	-0.036	-0.026	16.003	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	56	GLN	0	-0.056	-0.034	17.366	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	57	ARG	1	0.886	0.945	17.557	-0.290	-0.290	0.000	0.000	0.000	0.000
60	A	58	ALA	0	-0.003	0.001	20.081	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.939	0.958	21.971	-0.200	-0.200	0.000	0.000	0.000	0.000
62	A	60	GLU	-1	-0.942	-0.964	22.347	0.221	0.221	0.000	0.000	0.000	0.000
63	A	61	LEU	0	-0.064	-0.016	23.364	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	62	ASN	0	-0.011	0.000	24.536	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	63	LYS	1	0.964	0.971	27.520	-0.111	-0.111	0.000	0.000	0.000	0.000
66	A	64	ARG	1	0.923	0.958	30.280	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	65	LEU	0	0.054	0.043	27.091	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	66	THR	0	-0.023	-0.020	24.312	0.015	0.015	0.000	0.000	0.000	0.000
69	A	67	ALA	0	0.011	0.011	23.209	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	68	PRO	0	0.016	0.006	19.359	0.020	0.020	0.000	0.000	0.000	0.000
71	A	69	PRO	0	0.068	0.030	14.946	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	70	ALA	0	0.045	0.017	15.494	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.018	0.003	16.636	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	72	PHE	0	0.022	0.003	18.991	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.032	-0.006	13.364	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	74	CYS	0	-0.014	-0.009	17.522	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	75	HIS	0	-0.010	-0.002	19.902	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	76	LEU	0	0.019	-0.002	18.157	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	77	ASP	-1	-0.902	-0.939	18.783	-0.167	-0.167	0.000	0.000	0.000	0.000
80	A	78	ASN	0	0.004	-0.020	20.720	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.054	-0.017	24.099	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	80	LEU	0	-0.019	-0.020	20.360	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.907	0.975	20.262	0.169	0.169	0.000	0.000	0.000	0.000
84	A	82	PRO	0	-0.007	-0.017	24.070	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	83	LEU	0	0.009	0.002	27.647	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	84	LEU	0	-0.013	-0.003	23.022	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.904	0.964	26.576	0.111	0.111	0.000	0.000	0.000	0.000
88	A	86	ASP	-1	-0.861	-0.945	28.452	-0.084	-0.084	0.000	0.000	0.000	0.000
89	A	87	ALA	0	-0.008	0.002	31.720	0.004	0.004	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.035	-0.011	33.360	0.007	0.007	0.000	0.000	0.000	0.000
91	A	89	HIS	0	-0.026	-0.016	32.602	0.003	0.003	0.000	0.000	0.000	0.000
92	A	90	PRO	0	-0.036	-0.018	34.464	0.003	0.003	0.000	0.000	0.000	0.000
93	A	91	SER	0	0.015	0.010	31.077	0.002	0.002	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.926	-0.964	33.050	0.004	0.004	0.000	0.000	0.000	0.000
95	A	93	ALA	0	-0.067	-0.019	29.424	0.008	0.008	0.000	0.000	0.000	0.000
96	A	94	THR	0	-0.040	-0.033	31.326	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	95	PHE	0	0.031	0.010	25.179	0.007	0.007	0.000	0.000	0.000	0.000
98	A	96	SER	0	-0.015	-0.010	29.163	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	97	CYS	0	0.005	-0.005	27.392	0.004	0.004	0.000	0.000	0.000	0.000
100	A	98	ASP	-1	-0.807	-0.886	28.234	0.056	0.056	0.000	0.000	0.000	0.000
101	A	99	CYS	0	0.015	0.004	27.750	0.007	0.007	0.000	0.000	0.000	0.000
102	A	100	VAL	0	-0.021	-0.006	27.380	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	101	ALA	0	-0.024	-0.017	27.118	0.010	0.010	0.000	0.000	0.000	0.000
104	A	102	ASP	-1	-0.879	-0.930	23.514	0.029	0.029	0.000	0.000	0.000	0.000
105	A	103	ALA	0	-0.028	-0.028	22.956	0.005	0.005	0.000	0.000	0.000	0.000
106	A	104	LEU	0	0.006	0.008	22.962	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.025	-0.021	22.902	0.016	0.016	0.000	0.000	0.000	0.000
108	A	106	LEU	0	0.013	0.019	22.687	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	107	ARG	1	0.803	0.898	24.156	-0.062	-0.062	0.000	0.000	0.000	0.000
110	A	108	VAL	0	0.043	0.015	24.552	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	109	ARG	1	0.950	0.986	27.253	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	110	SER	0	0.023	0.007	27.584	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	111	GLU	-1	-0.953	-0.982	30.116	0.027	0.027	0.000	0.000	0.000	0.000
114	A	112	LEU	0	0.044	0.011	24.615	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	113	SER	0	-0.048	-0.027	29.092	0.004	0.004	0.000	0.000	0.000	0.000
116	A	114	GLY	0	0.042	0.037	31.291	0.002	0.002	0.000	0.000	0.000	0.000
117	A	115	LEU	0	-0.056	-0.025	31.725	0.001	0.001	0.000	0.000	0.000	0.000
118	A	116	PRO	0	-0.039	-0.025	31.815	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	117	PHE	0	-0.011	0.007	22.293	0.009	0.009	0.000	0.000	0.000	0.000
120	A	118	TYR	0	-0.025	-0.021	27.055	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	119	TRP	0	0.008	0.003	17.442	0.022	0.022	0.000	0.000	0.000	0.000
122	A	120	ASN	0	0.023	0.012	22.582	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	121	PHE	0	0.007	0.008	18.259	0.025	0.025	0.000	0.000	0.000	0.000
124	A	122	HIS	0	-0.048	-0.037	19.138	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	123	CYS	0	-0.040	-0.001	18.383	0.024	0.024	0.000	0.000	0.000	0.000
126	A	124	MET	0	0.027	0.026	17.907	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	125	LEU	0	0.019	0.009	19.155	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	126	ALA	0	-0.029	0.003	17.498	0.013	0.013	0.000	0.000	0.000	0.000
129	A	127	SER	0	0.038	0.013	14.517	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	128	PRO	0	0.080	0.013	17.546	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	129	SER	0	-0.031	-0.017	15.156	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	130	LEU	0	0.048	0.042	12.305	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.046	0.026	16.060	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	132	SER	0	-0.059	-0.034	19.233	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	133	GLN	0	0.034	0.004	12.456	0.046	0.046	0.000	0.000	0.000	0.000
136	A	134	HIS	0	0.069	0.044	13.667	0.014	0.014	0.000	0.000	0.000	0.000
137	A	135	LEU	0	0.006	0.013	18.724	0.020	0.020	0.000	0.000	0.000	0.000
138	A	136	ILE	0	0.012	0.003	22.382	0.002	0.002	0.000	0.000	0.000	0.000
139	A	137	ARG	1	0.887	0.925	19.816	0.386	0.386	0.000	0.000	0.000	0.000
140	A	138	PRO	0	0.036	0.022	20.474	0.013	0.013	0.000	0.000	0.000	0.000
141	A	139	LEU	0	0.047	0.019	23.383	0.015	0.015	0.000	0.000	0.000	0.000
142	A	140	MET	0	-0.036	-0.008	26.260	0.013	0.013	0.000	0.000	0.000	0.000
143	A	141	GLY	0	0.014	-0.010	26.015	0.010	0.010	0.000	0.000	0.000	0.000
144	A	142	MET	0	-0.029	0.007	26.257	0.005	0.005	0.000	0.000	0.000	0.000
145	A	143	SER	0	0.019	0.012	28.655	0.016	0.016	0.000	0.000	0.000	0.000
146	A	144	LEU	0	-0.032	-0.011	29.241	0.011	0.011	0.000	0.000	0.000	0.000
147	A	145	ALA	0	0.016	0.012	29.392	0.009	0.009	0.000	0.000	0.000	0.000
148	A	146	LEU	0	0.025	0.003	31.506	0.008	0.008	0.000	0.000	0.000	0.000
149	A	147	GLN	0	-0.012	0.001	34.135	0.014	0.014	0.000	0.000	0.000	0.000
150	A	148	CYS	0	-0.023	-0.023	33.927	0.007	0.007	0.000	0.000	0.000	0.000
151	A	149	GLN	0	0.026	0.015	32.493	0.014	0.014	0.000	0.000	0.000	0.000
152	A	150	VAL	0	0.030	0.017	36.912	0.007	0.007	0.000	0.000	0.000	0.000
153	A	151	ARG	1	0.903	0.958	39.242	0.114	0.114	0.000	0.000	0.000	0.000
154	A	152	GLU	-1	-0.914	-0.953	36.901	-0.136	-0.136	0.000	0.000	0.000	0.000
155	A	153	LEU	0	-0.017	-0.019	39.973	0.006	0.006	0.000	0.000	0.000	0.000
156	A	154	ALA	0	0.001	0.012	42.833	0.005	0.005	0.000	0.000	0.000	0.000
157	A	155	THR	0	-0.047	-0.033	43.598	0.005	0.005	0.000	0.000	0.000	0.000
158	A	156	LEU	0	-0.029	-0.020	42.348	0.004	0.004	0.000	0.000	0.000	0.000
159	A	157	LEU	0	-0.014	-0.004	46.291	0.004	0.004	0.000	0.000	0.000	0.000
160	A	158	HIS	1	0.848	0.920	48.269	0.080	0.080	0.000	0.000	0.000	0.000
161	A	159	MET	0	0.004	0.014	48.613	0.003	0.003	0.000	0.000	0.000	0.000
162	A	160	LYS	1	0.964	0.978	48.420	0.080	0.080	0.000	0.000	0.000	0.000
163	A	161	ASP	-1	-0.808	-0.904	52.389	-0.062	-0.062	0.000	0.000	0.000	0.000
164	A	162	LEU	0	-0.034	-0.007	53.758	0.002	0.002	0.000	0.000	0.000	0.000
165	A	163	GLU	-1	-0.914	-0.951	53.902	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	164	ILE	0	-0.048	-0.032	55.703	0.003	0.003	0.000	0.000	0.000	0.000
167	A	165	GLN	0	-0.053	-0.031	58.542	0.001	0.001	0.000	0.000	0.000	0.000
168	A	166	ASP	-1	-0.874	-0.936	58.567	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	167	TYR	0	-0.057	-0.027	58.638	0.003	0.003	0.000	0.000	0.000	0.000
170	A	168	GLN	0	-0.095	-0.058	62.591	0.002	0.002	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.928	-0.963	63.813	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	170	SER	0	-0.096	-0.034	64.883	0.001	0.001	0.000	0.000	0.000	0.000
173	A	171	GLY	0	-0.018	-0.010	67.429	0.001	0.001	0.000	0.000	0.000	0.000
174	A	172	ALA	0	-0.047	-0.006	65.654	0.001	0.001	0.000	0.000	0.000	0.000
175	A	173	THR	0	-0.047	-0.030	66.009	0.001	0.001	0.000	0.000	0.000	0.000
176	A	174	LEU	0	0.019	0.008	68.667	0.000	0.000	0.000	0.000	0.000	0.000
177	A	175	ILE	0	-0.007	-0.001	71.533	0.000	0.000	0.000	0.000	0.000	0.000
178	A	176	ARG	1	0.970	0.984	63.918	0.041	0.041	0.000	0.000	0.000	0.000
179	A	177	ASP	-1	-0.808	-0.892	67.750	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	178	ARG	1	0.819	0.890	63.872	0.041	0.041	0.000	0.000	0.000	0.000
181	A	179	LEU	0	-0.041	-0.018	61.282	0.000	0.000	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.959	0.980	60.297	0.046	0.046	0.000	0.000	0.000	0.000
183	A	181	THR	0	0.018	0.001	54.604	0.001	0.001	0.000	0.000	0.000	0.000
184	A	182	GLU	-1	-0.944	-0.968	57.050	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	183	PRO	0	-0.007	0.006	55.778	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	184	PHE	0	-0.016	-0.017	47.066	0.000	0.000	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.822	-0.909	52.473	-0.067	-0.067	0.000	0.000	0.000	0.000
188	A	186	GLU	-1	-0.855	-0.922	47.273	-0.081	-0.081	0.000	0.000	0.000	0.000
189	A	187	ASN	0	-0.036	-0.029	48.751	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	188	SER	0	0.001	0.004	50.665	0.000	0.000	0.000	0.000	0.000	0.000
191	A	189	PHE	0	0.008	0.000	44.411	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	LEU	0	-0.036	-0.028	43.989	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.927	-0.968	47.587	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	192	GLN	0	0.007	0.001	50.163	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	PHE	0	-0.013	0.004	42.273	0.001	0.001	0.000	0.000	0.000	0.000
196	A	194	MET	0	-0.038	-0.027	42.229	0.000	0.000	0.000	0.000	0.000	0.000
197	A	195	ILE	0	-0.023	0.011	46.938	0.002	0.002	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.968	-0.991	50.021	-0.054	-0.054	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.909	0.943	45.594	0.068	0.068	0.000	0.000	0.000	0.000
200	A	198	LEU	0	-0.017	-0.002	41.037	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	199	PRO	0	-0.001	-0.001	42.591	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	200	GLU	-1	-0.934	-0.972	42.743	-0.057	-0.057	0.000	0.000	0.000	0.000
203	A	201	ALA	0	-0.033	-0.012	40.942	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	202	CYS	0	-0.084	-0.039	37.965	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	203	SER	0	-0.024	0.000	37.312	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	204	ILE	0	0.020	0.012	32.687	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	205	GLY	0	0.011	0.000	34.955	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	206	ASP	-1	-0.861	-0.942	34.104	-0.064	-0.064	0.000	0.000	0.000	0.000
209	A	207	GLY	0	0.026	0.009	30.993	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	208	LYS	1	0.881	0.947	31.231	0.065	0.065	0.000	0.000	0.000	0.000
211	A	209	PRO	0	0.045	0.018	32.984	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	210	PHE	0	0.028	0.016	25.408	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	211	VAL	0	-0.012	-0.013	27.303	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	212	MET	0	-0.058	-0.027	29.515	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	213	ASN	0	0.001	0.010	32.413	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	LEU	0	-0.006	-0.011	29.469	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	215	GLN	0	0.029	0.016	24.816	-0.037	-0.037	0.000	0.000	0.000	0.000
218	A	216	ASP	-1	-0.883	-0.926	25.017	-0.218	-0.218	0.000	0.000	0.000	0.000
219	A	217	LEU	0	-0.033	-0.020	25.625	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	218	TYR	0	-0.018	-0.033	20.202	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	219	MET	0	0.025	0.020	20.886	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	220	ALA	0	-0.023	0.005	20.748	-0.047	-0.047	0.000	0.000	0.000	0.000
223	A	221	VAL	0	-0.030	-0.015	22.268	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	222	THR	0	-0.018	-0.023	17.889	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	223	THR	0	-0.002	-0.008	17.195	-0.094	-0.094	0.000	0.000	0.000	0.000
226	A	224	GLN	0	-0.010	0.002	17.799	-0.056	-0.056	0.000	0.000	0.000	0.000
227	A	225	GLU	-1	-0.868	-0.917	16.867	-0.512	-0.512	0.000	0.000	0.000	0.000
228	A	226	VAL	0	-0.003	0.002	12.493	-0.050	-0.050	0.000	0.000	0.000	0.000
229	A	227	GLN	0	-0.064	-0.037	14.431	-0.081	-0.081	0.000	0.000	0.000	0.000
230	A	228	VAL	0	-0.031	-0.010	16.508	0.021	0.021	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.052	-0.023	15.356	0.034	0.034	0.000	0.000	0.000	0.000
232	A	230	DGN	0	-0.054	-0.014	9.026	-0.059	-0.059	0.000	0.000	0.000	0.000

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