FMO DATABASE

FMODB ID: K2G13

Calculation Name: 3E7Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E7Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HUI1

Base Structure: X-ray

Registration Date: 2023-09-27

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	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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2146056.510886
FMO2-HF: Nuclear repulsion	2067569.374736
FMO2-HF: Total energy	-78487.136151
FMO2-MP2: Total energy	-78719.427395

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:2:ASN)

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

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.
-13.281	-7.97	1.212	-2.509	-4.013	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : -0.005

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	GLU	-1	-0.942	-0.977	3.240	-4.164	-2.187	-0.006	-0.806	-1.165	0.001
4	A	5	VAL	0	0.011	0.009	2.400	-0.477	0.325	1.070	-0.634	-1.237	0.000
5	A	6	ARG	1	0.917	0.992	3.269	-12.498	-9.966	0.148	-1.069	-1.611	0.007
6	A	7	PHE	0	0.016	0.014	5.809	0.170	0.170	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.046	-0.056	7.757	-0.158	-0.158	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.951	0.971	6.897	2.315	2.315	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.035	0.010	10.137	0.094	0.094	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.844	-0.920	12.392	-0.096	-0.096	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.012	-0.016	16.045	0.079	0.079	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.909	-0.965	17.941	0.234	0.234	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.031	0.025	14.041	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.870	0.933	12.723	0.051	0.051	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.868	0.919	15.656	-0.160	-0.160	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.017	0.004	19.187	0.014	0.014	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.052	0.028	12.747	0.009	0.009	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.032	-0.014	15.579	0.019	0.019	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.021	-0.009	18.352	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.901	-0.951	19.452	0.703	0.703	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.037	0.019	17.688	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.051	-0.041	19.886	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.007	0.002	22.741	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.035	0.037	21.808	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.069	-0.036	21.197	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.046	-0.003	24.125	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.998	1.009	27.212	-0.413	-0.413	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.918	0.960	23.954	-0.490	-0.490	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.063	-0.043	23.707	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.108	0.072	28.461	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.077	0.018	29.133	0.018	0.018	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.017	0.000	29.543	0.015	0.015	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.019	0.025	28.732	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.026	0.033	25.184	0.031	0.031	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.014	-0.023	22.733	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.132	0.051	18.597	0.041	0.041	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.955	0.972	17.534	-0.354	-0.354	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.791	0.901	17.942	-0.299	-0.299	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.069	0.037	18.505	0.072	0.072	0.000	0.000	0.000	0.000
40	A	41	CYS	0	-0.024	-0.007	14.106	0.031	0.031	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.045	-0.018	13.783	0.168	0.168	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.972	-0.977	14.751	0.945	0.945	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.025	0.012	14.420	0.080	0.080	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.012	0.025	11.126	0.207	0.207	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.085	-0.062	9.352	0.412	0.412	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.002	0.000	8.359	-0.080	-0.080	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.071	-0.002	10.487	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.005	0.006	12.347	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.001	-0.009	7.468	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.003	0.004	11.733	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.012	-0.022	15.118	0.013	0.013	0.000	0.000	0.000	0.000
52	A	53	HIS	0	-0.020	0.005	15.235	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	54	HIS	0	-0.084	-0.034	13.905	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.012	-0.013	17.784	0.028	0.028	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.833	-0.900	20.556	0.020	0.020	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.024	-0.031	22.371	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.798	0.900	23.232	-0.208	-0.208	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.837	-0.930	24.601	0.152	0.152	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.018	0.012	23.966	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.021	-0.010	19.456	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.007	-0.010	23.628	0.019	0.019	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.030	0.018	26.862	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.828	-0.895	24.123	0.141	0.141	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.021	-0.014	24.979	0.008	0.008	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.010	0.004	26.496	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.053	0.042	28.824	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.019	-0.002	26.612	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.037	-0.014	28.332	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.010	-0.023	30.422	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.027	0.013	32.075	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.848	0.925	29.410	-0.263	-0.263	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.023	0.017	32.169	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	MET	0	0.038	0.034	35.550	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.899	0.952	29.387	-0.190	-0.190	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.016	-0.001	33.840	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.007	0.013	37.138	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.893	0.949	38.109	-0.102	-0.102	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.040	0.023	39.203	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.008	0.008	40.128	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.013	-0.019	42.723	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.933	-0.967	42.161	0.077	0.077	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.117	-0.053	41.902	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.014	0.007	45.021	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.003	-0.016	48.170	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.043	-0.014	51.593	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.011	0.000	53.978	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.009	0.001	53.500	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.843	0.914	53.197	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	90	PRO	0	0.011	0.009	52.741	0.005	0.005	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.925	0.976	49.164	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.018	-0.006	48.546	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.017	-0.013	48.974	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.015	0.005	45.941	0.007	0.007	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.019	0.000	43.911	0.009	0.009	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.005	-0.022	44.559	0.007	0.007	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.911	-0.968	45.252	0.131	0.131	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.009	0.009	40.592	0.009	0.009	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.051	-0.013	40.548	0.012	0.012	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.036	-0.010	41.573	0.007	0.007	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.007	-0.015	39.105	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.019	-0.010	36.646	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.934	-0.979	34.232	0.220	0.220	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.062	-0.038	34.653	0.013	0.013	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.014	0.019	37.023	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.889	-0.929	33.370	0.299	0.299	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.026	0.011	34.933	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.070	-0.022	27.969	0.044	0.044	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.008	-0.028	27.944	0.013	0.013	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.032	0.046	31.644	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.831	-0.936	31.850	0.270	0.270	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.071	-0.026	29.820	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	TRP	0	0.052	0.003	31.375	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.014	0.024	34.612	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.073	-0.038	31.497	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.051	-0.046	28.989	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	117	TRP	0	0.043	0.008	33.877	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.004	0.007	36.831	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.029	-0.019	33.390	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.007	0.007	35.431	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.026	-0.003	37.688	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.079	-0.037	36.023	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.016	0.008	31.529	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.857	-0.936	34.985	0.055	0.055	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.027	-0.019	30.761	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.015	-0.014	30.293	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.051	0.016	33.851	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.958	0.984	35.637	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.004	0.012	31.958	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.001	0.010	35.362	0.006	0.006	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.906	-0.949	38.125	0.082	0.082	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.035	-0.023	36.140	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.027	-0.015	36.468	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.064	0.021	38.555	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.002	-0.013	41.813	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.909	-0.970	37.791	0.095	0.095	0.000	0.000	0.000	0.000
136	A	137	TYR	0	0.016	-0.015	40.904	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.910	0.967	42.810	-0.083	-0.083	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.006	0.005	45.118	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.015	-0.002	42.159	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.027	0.014	46.106	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.035	-0.019	48.689	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.025	-0.015	49.691	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.032	0.021	50.041	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.010	-0.011	51.930	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.900	0.955	52.754	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.026	0.029	53.057	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.015	0.001	56.003	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.034	-0.023	57.864	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.974	-0.967	59.459	0.037	0.037	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.896	-0.971	57.922	0.056	0.056	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.028	0.009	62.016	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.005	0.004	64.115	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	TRP	0	-0.131	-0.087	59.275	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.013	0.005	64.319	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.924	-0.972	64.018	0.036	0.036	0.000	0.000	0.000	0.000
156	A	157	PHE	0	0.020	0.011	57.106	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.919	-0.985	57.441	0.050	0.050	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.002	-0.016	54.884	0.003	0.003	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.897	-0.950	51.322	0.060	0.060	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.001	0.004	52.923	0.004	0.004	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.019	-0.011	54.777	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.049	0.017	50.029	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.014	0.000	50.056	0.006	0.006	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.053	-0.016	50.836	0.005	0.005	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.031	0.020	49.734	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.009	-0.019	46.360	0.006	0.006	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.002	0.019	46.833	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.038	-0.013	48.541	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.004	-0.011	45.217	0.004	0.004	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.898	-0.933	43.535	0.138	0.138	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.041	-0.018	44.340	0.008	0.008	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.054	-0.038	46.631	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	TRP	0	-0.008	0.001	36.561	0.005	0.005	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.008	-0.017	41.382	0.010	0.010	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.915	-0.971	42.900	0.158	0.158	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.024	-0.003	42.797	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.036	-0.022	40.002	0.008	0.008	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.063	-0.024	40.389	0.010	0.010	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.032	-0.027	42.477	0.007	0.007	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.036	0.024	40.955	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.064	-0.027	43.782	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.034	-0.003	47.059	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.052	-0.028	46.760	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.011	0.008	47.160	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.088	0.024	43.826	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.984	0.992	46.153	-0.134	-0.134	0.000	0.000	0.000	0.000
187	A	188	GLN	0	0.006	0.006	49.306	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.059	0.044	48.102	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.022	0.009	47.558	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.042	-0.017	49.887	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	ILE	0	0.017	0.005	51.600	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	CYS	0	-0.034	-0.006	49.703	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.795	-0.887	52.366	0.087	0.087	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.002	0.010	54.767	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	TRP	0	-0.018	-0.011	54.586	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.022	-0.008	53.988	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.838	-0.919	57.024	0.072	0.072	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.008	-0.006	59.881	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.030	-0.023	57.383	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.871	-0.953	60.279	0.059	0.059	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.036	0.007	62.822	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.081	-0.054	64.683	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.009	0.007	62.069	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	HIS	1	0.928	0.975	61.926	-0.051	-0.051	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.937	0.966	62.946	-0.048	-0.048	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.940	0.963	63.143	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.043	0.014	57.443	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.992	1.019	60.060	-0.043	-0.043	0.000	0.000	0.000	0.000

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