FMO DATABASE

FMODB ID: R5MY8

Calculation Name: 2AJ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AJ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KUP8

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptHSide
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	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1971653.830763
FMO2-HF: Nuclear repulsion	1897663.348891
FMO2-HF: Total energy	-73990.481872
FMO2-MP2: Total energy	-74203.276041

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:6:SER)

Summations of interaction energy for fragment #1(A:6: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.
-4.885	-0.434	-0.035	-2.415	-2.001	-0.003

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.097 / q_NPA : -0.065

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	8	ILE	0	-0.031	-0.003	3.584	-1.562	2.889	-0.035	-2.415	-2.001	-0.003
4	A	9	GLU	-1	-0.904	-0.954	5.958	-2.430	-2.430	0.000	0.000	0.000	0.000
5	A	10	VAL	0	-0.053	-0.019	8.916	0.531	0.531	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.020	0.002	11.029	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	12	HIS	0	-0.045	-0.044	14.079	0.088	0.088	0.000	0.000	0.000	0.000
8	A	13	SER	0	-0.020	0.002	17.814	0.026	0.026	0.000	0.000	0.000	0.000
9	A	14	MET	0	0.035	0.030	19.869	0.015	0.015	0.000	0.000	0.000	0.000
10	A	15	ASN	0	-0.016	-0.003	23.140	0.053	0.053	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.041	0.003	25.519	0.014	0.014	0.000	0.000	0.000	0.000
12	A	17	THR	0	0.011	0.009	28.882	0.031	0.031	0.000	0.000	0.000	0.000
13	A	18	ASN	0	-0.026	0.001	30.686	0.009	0.009	0.000	0.000	0.000	0.000
14	A	19	HIS	0	-0.005	-0.007	28.768	0.005	0.005	0.000	0.000	0.000	0.000
15	A	20	PHE	0	-0.047	-0.015	32.836	0.011	0.011	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.002	0.005	32.413	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	22	VAL	0	-0.034	-0.023	35.367	0.015	0.015	0.000	0.000	0.000	0.000
18	A	23	ALA	0	0.009	0.023	36.484	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	24	MET	0	0.031	0.019	35.207	0.009	0.009	0.000	0.000	0.000	0.000
20	A	25	PRO	0	-0.030	-0.033	38.409	0.006	0.006	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.045	-0.015	37.427	0.007	0.007	0.000	0.000	0.000	0.000
22	A	27	MET	0	-0.015	0.030	37.629	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.851	0.903	35.062	0.186	0.186	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.783	-0.902	40.818	-0.131	-0.131	0.000	0.000	0.000	0.000
25	A	30	PRO	0	-0.047	-0.034	42.551	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	31	TYR	0	-0.002	0.005	43.832	0.003	0.003	0.000	0.000	0.000	0.000
27	A	32	PHE	0	0.040	0.016	40.784	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.793	0.888	42.254	0.114	0.114	0.000	0.000	0.000	0.000
29	A	34	ARG	1	0.896	0.952	43.234	0.106	0.106	0.000	0.000	0.000	0.000
30	A	35	SER	0	0.018	0.021	41.257	0.001	0.001	0.000	0.000	0.000	0.000
31	A	36	VAL	0	0.013	-0.008	39.419	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	37	ILE	0	-0.002	0.008	37.217	0.006	0.006	0.000	0.000	0.000	0.000
33	A	38	TYR	0	-0.006	-0.009	36.261	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	39	ILE	0	-0.003	0.002	31.695	0.007	0.007	0.000	0.000	0.000	0.000
35	A	40	CYS	0	-0.057	-0.039	34.597	0.000	0.000	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.863	-0.955	31.422	-0.263	-0.263	0.000	0.000	0.000	0.000
37	A	42	HIS	0	-0.029	-0.013	26.309	0.007	0.007	0.000	0.000	0.000	0.000
38	A	43	ASN	0	-0.006	-0.011	26.035	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	44	GLN	0	0.025	0.003	20.107	0.032	0.032	0.000	0.000	0.000	0.000
40	A	45	ASP	-1	-0.905	-0.938	25.180	-0.310	-0.310	0.000	0.000	0.000	0.000
41	A	46	GLY	0	-0.052	-0.027	28.551	0.021	0.021	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.020	-0.004	29.790	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	48	MET	0	0.006	0.022	32.117	0.017	0.017	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.028	0.002	35.570	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	50	LEU	0	0.012	0.024	37.831	0.011	0.011	0.000	0.000	0.000	0.000
46	A	51	MET	0	-0.033	-0.012	40.977	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	52	ILE	0	-0.017	-0.003	41.282	0.008	0.008	0.000	0.000	0.000	0.000
48	A	53	ASN	0	-0.049	-0.055	44.328	0.001	0.001	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.041	0.028	46.956	0.004	0.004	0.000	0.000	0.000	0.000
50	A	55	PRO	0	-0.052	-0.004	48.760	0.000	0.000	0.000	0.000	0.000	0.000
51	A	56	ILE	0	0.003	-0.015	52.118	0.002	0.002	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.966	-0.977	54.238	-0.076	-0.076	0.000	0.000	0.000	0.000
53	A	58	ILE	0	-0.008	-0.002	56.109	0.001	0.001	0.000	0.000	0.000	0.000
54	A	59	THR	0	0.029	0.011	57.110	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	60	VAL	0	0.008	0.012	55.193	0.000	0.000	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.057	0.016	57.040	0.000	0.000	0.000	0.000	0.000	0.000
57	A	62	GLY	0	-0.052	-0.019	60.571	0.002	0.002	0.000	0.000	0.000	0.000
58	A	63	MET	0	0.007	0.005	53.975	0.001	0.001	0.000	0.000	0.000	0.000
59	A	64	LEU	0	0.047	0.027	56.513	0.000	0.000	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.966	0.971	59.324	0.068	0.068	0.000	0.000	0.000	0.000
61	A	66	GLN	0	-0.091	-0.026	59.780	0.002	0.002	0.000	0.000	0.000	0.000
62	A	67	VAL	0	-0.071	-0.049	56.193	0.001	0.001	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.955	-0.968	59.526	-0.069	-0.069	0.000	0.000	0.000	0.000
64	A	69	ILE	0	-0.076	-0.031	56.797	0.000	0.000	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.954	-0.972	60.530	-0.067	-0.067	0.000	0.000	0.000	0.000
66	A	71	PRO	0	-0.057	-0.023	60.920	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.023	0.010	60.033	0.002	0.002	0.000	0.000	0.000	0.000
68	A	73	TYR	0	-0.032	-0.027	58.901	0.003	0.003	0.000	0.000	0.000	0.000
69	A	74	PRO	0	0.000	-0.008	63.725	0.000	0.000	0.000	0.000	0.000	0.000
70	A	75	GLN	0	0.033	0.013	62.501	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	76	SER	0	-0.001	-0.017	62.825	0.001	0.001	0.000	0.000	0.000	0.000
72	A	77	HIS	1	0.782	0.887	57.430	0.084	0.084	0.000	0.000	0.000	0.000
73	A	78	GLN	0	-0.018	-0.050	61.034	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.803	-0.903	61.568	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	80	ASN	0	-0.049	-0.033	56.550	0.000	0.000	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.038	0.015	57.521	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	82	LYS	1	0.801	0.886	59.915	0.069	0.069	0.000	0.000	0.000	0.000
78	A	83	LYS	1	0.919	0.986	54.435	0.092	0.092	0.000	0.000	0.000	0.000
79	A	84	PRO	0	0.025	0.010	53.951	0.001	0.001	0.000	0.000	0.000	0.000
80	A	85	VAL	0	0.017	0.022	51.765	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	86	PHE	0	-0.027	-0.043	48.389	0.003	0.003	0.000	0.000	0.000	0.000
82	A	87	ASN	0	-0.033	-0.015	47.273	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.018	0.001	45.041	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.041	-0.006	43.080	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	90	PRO	0	0.007	0.020	42.343	0.004	0.004	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.029	-0.007	39.999	0.005	0.005	0.000	0.000	0.000	0.000
87	A	92	SER	0	0.007	-0.009	43.467	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.821	-0.928	45.835	-0.116	-0.116	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.960	-0.957	48.525	-0.112	-0.112	0.000	0.000	0.000	0.000
90	A	95	ARG	1	0.889	0.941	44.427	0.137	0.137	0.000	0.000	0.000	0.000
91	A	96	GLY	0	-0.010	-0.001	48.029	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	97	PHE	0	-0.014	-0.021	42.156	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	98	ILE	0	-0.020	0.002	46.048	0.002	0.002	0.000	0.000	0.000	0.000
94	A	99	LEU	0	0.031	0.031	41.039	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	100	HIS	0	-0.019	-0.026	44.444	0.005	0.005	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.823	0.899	43.968	0.123	0.123	0.000	0.000	0.000	0.000
97	A	102	PRO	0	-0.092	-0.029	42.221	0.006	0.006	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.845	0.928	45.364	0.101	0.101	0.000	0.000	0.000	0.000
99	A	104	ASP	-1	-0.853	-0.911	48.943	-0.102	-0.102	0.000	0.000	0.000	0.000
100	A	105	HIS	0	-0.079	-0.028	45.468	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	106	TYR	0	-0.015	-0.039	46.848	0.004	0.004	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.930	-0.992	46.382	-0.113	-0.113	0.000	0.000	0.000	0.000
103	A	108	SER	0	-0.037	-0.028	43.735	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.013	-0.023	42.983	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	110	MET	0	0.013	0.016	35.465	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	111	LYS	1	0.854	0.906	38.510	0.176	0.176	0.000	0.000	0.000	0.000
107	A	112	MET	0	-0.021	0.004	33.930	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	113	THR	0	0.031	0.004	35.011	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.907	-0.939	37.321	-0.170	-0.170	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.835	-0.927	40.000	-0.135	-0.135	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.014	-0.013	38.424	0.007	0.007	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.004	0.013	39.734	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	118	VAL	0	0.031	0.014	40.208	0.007	0.007	0.000	0.000	0.000	0.000
114	A	119	THR	0	0.001	0.009	42.437	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	120	THR	0	-0.051	-0.022	43.046	0.004	0.004	0.000	0.000	0.000	0.000
116	A	121	SER	0	0.005	-0.014	45.954	0.001	0.001	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.949	0.971	48.636	0.100	0.100	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.768	-0.847	50.403	-0.112	-0.112	0.000	0.000	0.000	0.000
119	A	124	ILE	0	0.033	0.029	48.694	0.004	0.004	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.013	-0.020	52.250	0.002	0.002	0.000	0.000	0.000	0.000
121	A	126	THR	0	-0.048	-0.025	54.848	0.003	0.003	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.023	0.015	53.863	0.004	0.004	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.047	0.047	52.851	0.001	0.001	0.000	0.000	0.000	0.000
124	A	129	GLY	0	-0.010	-0.011	56.810	0.003	0.003	0.000	0.000	0.000	0.000
125	A	130	THR	0	-0.087	-0.066	58.676	0.004	0.004	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.796	-0.867	58.333	-0.078	-0.078	0.000	0.000	0.000	0.000
127	A	132	ALA	0	-0.029	-0.022	56.813	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.758	-0.803	54.468	-0.094	-0.094	0.000	0.000	0.000	0.000
129	A	134	PRO	0	0.004	-0.014	49.535	0.001	0.001	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.877	-0.941	50.903	-0.095	-0.095	0.000	0.000	0.000	0.000
131	A	136	GLY	0	-0.027	-0.011	48.952	0.002	0.002	0.000	0.000	0.000	0.000
132	A	137	TYR	0	-0.086	-0.062	48.063	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	138	ILE	0	-0.027	0.004	45.281	0.005	0.005	0.000	0.000	0.000	0.000
134	A	139	VAL	0	0.017	0.011	48.005	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.003	0.007	46.052	0.003	0.003	0.000	0.000	0.000	0.000
136	A	141	LEU	0	-0.001	-0.003	48.138	0.000	0.000	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.070	0.039	45.653	0.001	0.001	0.000	0.000	0.000	0.000
138	A	143	TYR	0	-0.048	-0.035	38.250	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	144	SER	0	-0.032	-0.025	39.119	0.006	0.006	0.000	0.000	0.000	0.000
140	A	145	GLY	0	0.001	0.007	36.637	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	146	TRP	0	-0.053	-0.027	32.399	0.006	0.006	0.000	0.000	0.000	0.000
142	A	147	SER	0	0.011	-0.009	32.007	0.000	0.000	0.000	0.000	0.000	0.000
143	A	148	ALA	0	0.092	0.045	27.074	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	149	GLY	0	0.001	0.024	26.041	0.005	0.005	0.000	0.000	0.000	0.000
145	A	150	GLN	0	-0.032	-0.050	26.673	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.014	0.021	29.658	0.012	0.012	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.848	-0.938	24.184	-0.393	-0.393	0.000	0.000	0.000	0.000
148	A	153	VAL	0	-0.025	-0.013	26.323	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.811	-0.896	27.779	-0.192	-0.192	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.036	-0.010	26.544	0.014	0.014	0.000	0.000	0.000	0.000
151	A	156	THR	0	-0.105	-0.037	24.417	0.003	0.003	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.864	-0.908	27.414	-0.180	-0.180	0.000	0.000	0.000	0.000
153	A	158	ASN	0	-0.030	-0.022	31.065	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	159	SER	0	-0.020	-0.011	33.399	0.018	0.018	0.000	0.000	0.000	0.000
155	A	160	TRP	0	0.019	-0.018	32.742	0.014	0.014	0.000	0.000	0.000	0.000
156	A	161	LEU	0	0.015	0.011	31.074	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	162	THR	0	0.002	-0.001	29.474	0.002	0.002	0.000	0.000	0.000	0.000
158	A	163	ILE	0	-0.047	-0.023	31.248	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	164	GLU	-1	-0.874	-0.921	31.026	-0.263	-0.263	0.000	0.000	0.000	0.000
160	A	165	ALA	0	-0.028	-0.017	32.706	0.015	0.015	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.817	-0.927	36.160	-0.158	-0.158	0.000	0.000	0.000	0.000
162	A	167	PRO	0	0.066	0.022	39.100	0.003	0.003	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.793	-0.877	42.113	-0.130	-0.130	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.099	-0.036	41.040	0.008	0.008	0.000	0.000	0.000	0.000
165	A	170	ILE	0	0.009	-0.005	40.080	0.003	0.003	0.000	0.000	0.000	0.000
166	A	171	PHE	0	-0.026	-0.012	43.518	0.006	0.006	0.000	0.000	0.000	0.000
167	A	172	ASN	0	-0.018	-0.014	47.329	0.001	0.001	0.000	0.000	0.000	0.000
168	A	173	THR	0	-0.038	0.006	46.062	0.005	0.005	0.000	0.000	0.000	0.000
169	A	174	PRO	0	0.021	0.008	48.860	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.079	0.029	49.203	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	176	HIS	0	-0.028	-0.021	48.811	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	177	GLU	-1	-0.886	-0.949	48.547	-0.097	-0.097	0.000	0.000	0.000	0.000
173	A	178	LYS	1	0.766	0.909	44.765	0.122	0.122	0.000	0.000	0.000	0.000
174	A	179	TRP	0	0.022	-0.001	41.017	0.002	0.002	0.000	0.000	0.000	0.000
175	A	180	GLN	0	-0.022	-0.014	42.866	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	181	LYS	1	0.970	0.976	43.490	0.118	0.118	0.000	0.000	0.000	0.000
177	A	182	ALA	0	0.006	0.008	39.417	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	183	ILE	0	0.055	0.015	38.646	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	184	GLN	0	-0.022	0.004	39.021	0.001	0.001	0.000	0.000	0.000	0.000
180	A	185	LYS	1	0.865	0.944	37.178	0.165	0.165	0.000	0.000	0.000	0.000
181	A	186	LEU	0	-0.066	-0.032	33.526	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	187	GLY	0	-0.010	0.004	35.917	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	188	ILE	0	-0.032	-0.010	36.732	0.005	0.005	0.000	0.000	0.000	0.000
184	A	189	SER	0	-0.019	-0.036	39.575	0.005	0.005	0.000	0.000	0.000	0.000
185	A	190	PRO	0	-0.037	-0.020	42.828	0.000	0.000	0.000	0.000	0.000	0.000
186	A	191	ALA	0	0.011	0.002	44.215	0.003	0.003	0.000	0.000	0.000	0.000
187	A	192	GLN	0	0.009	0.033	45.072	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)