FMO DATABASE

FMODB ID: VQ7M1

Calculation Name: 4YO2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YO2

Chain ID: A

ChEMBL ID:

UniProt ID: A0AVK6

Base Structure: X-ray

Registration Date: 2023-09-24

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	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2063895.09252
FMO2-HF: Nuclear repulsion	1988110.512687
FMO2-HF: Total energy	-75784.579833
FMO2-MP2: Total energy	-76005.892619

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:110:GLN)

Summations of interaction energy for fragment #1(A:110:GLN)

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.
-13.72	-8.787	0.479	-2.612	-2.799	-0.019

Interaction energy analysis for fragmet #1(A:110:GLN)

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 : 0.009

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	112	SER	0	-0.002	0.006	3.276	-0.509	1.483	-0.006	-0.913	-1.073	0.002
4	A	113	ARG	1	1.030	0.999	5.092	-0.739	-0.700	-0.001	-0.007	-0.031	0.000
5	A	114	LYS	1	0.915	0.936	7.605	1.003	1.003	0.000	0.000	0.000	0.000
6	A	115	GLU	-1	-0.868	-0.928	2.632	-13.012	-10.110	0.486	-1.692	-1.695	-0.021
7	A	116	LYS	1	0.972	0.988	5.232	-0.690	-0.690	0.000	0.000	0.000	0.000
8	A	117	SER	0	-0.046	-0.018	8.933	0.372	0.372	0.000	0.000	0.000	0.000
9	A	118	LEU	0	0.034	0.008	11.995	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	119	GLY	0	0.066	0.021	15.289	0.015	0.015	0.000	0.000	0.000	0.000
11	A	120	LEU	0	0.002	0.038	9.777	0.018	0.018	0.000	0.000	0.000	0.000
12	A	121	LEU	0	0.032	0.014	13.353	0.044	0.044	0.000	0.000	0.000	0.000
13	A	122	CYS	0	-0.041	-0.004	15.453	0.065	0.065	0.000	0.000	0.000	0.000
14	A	123	HIS	0	0.000	-0.016	16.573	0.058	0.058	0.000	0.000	0.000	0.000
15	A	124	LYS	1	0.810	0.905	15.634	0.392	0.392	0.000	0.000	0.000	0.000
16	A	125	PHE	0	-0.014	-0.008	18.270	0.037	0.037	0.000	0.000	0.000	0.000
17	A	126	LEU	0	-0.038	-0.034	21.050	0.027	0.027	0.000	0.000	0.000	0.000
18	A	127	ALA	0	-0.038	-0.010	20.468	0.013	0.013	0.000	0.000	0.000	0.000
19	A	128	ARG	1	0.745	0.871	21.196	0.204	0.204	0.000	0.000	0.000	0.000
20	A	129	TYR	0	0.022	0.011	23.745	0.015	0.015	0.000	0.000	0.000	0.000
21	A	130	PRO	0	0.027	0.031	27.101	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	131	ASN	0	0.021	-0.002	27.542	0.003	0.003	0.000	0.000	0.000	0.000
23	A	132	TYR	0	-0.048	-0.042	30.649	0.010	0.010	0.000	0.000	0.000	0.000
24	A	133	PRO	0	0.014	0.028	32.833	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	134	ASN	0	-0.011	-0.013	35.019	0.010	0.010	0.000	0.000	0.000	0.000
26	A	135	PRO	0	-0.011	-0.024	37.635	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	136	ALA	0	0.080	0.058	36.572	0.002	0.002	0.000	0.000	0.000	0.000
28	A	137	VAL	0	-0.022	-0.004	34.828	0.007	0.007	0.000	0.000	0.000	0.000
29	A	138	ASN	0	-0.031	-0.014	32.173	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	139	ASN	0	-0.053	-0.041	31.862	0.006	0.006	0.000	0.000	0.000	0.000
31	A	140	ASP	-1	-0.821	-0.896	27.320	-0.104	-0.104	0.000	0.000	0.000	0.000
32	A	141	ILE	0	-0.008	-0.007	26.624	0.021	0.021	0.000	0.000	0.000	0.000
33	A	142	CYS	0	-0.053	-0.016	23.514	0.003	0.003	0.000	0.000	0.000	0.000
34	A	143	LEU	0	-0.010	-0.036	22.298	0.006	0.006	0.000	0.000	0.000	0.000
35	A	144	ASP	-1	-0.795	-0.909	22.277	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	145	GLU	-1	-0.853	-0.902	20.587	-0.183	-0.183	0.000	0.000	0.000	0.000
37	A	146	VAL	0	-0.135	-0.067	17.346	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	147	ALA	0	-0.030	-0.011	17.673	0.007	0.007	0.000	0.000	0.000	0.000
39	A	148	GLU	-1	-0.879	-0.915	19.299	-0.197	-0.197	0.000	0.000	0.000	0.000
40	A	149	GLU	-1	-0.843	-0.908	14.620	-0.388	-0.388	0.000	0.000	0.000	0.000
41	A	150	LEU	0	-0.013	0.002	9.281	0.051	0.051	0.000	0.000	0.000	0.000
42	A	151	ASN	0	-0.088	-0.045	11.459	0.136	0.136	0.000	0.000	0.000	0.000
43	A	152	VAL	0	0.107	0.024	11.831	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	153	GLU	-1	-0.903	-0.941	14.481	0.530	0.530	0.000	0.000	0.000	0.000
45	A	154	ARG	1	0.991	0.972	16.416	-0.205	-0.205	0.000	0.000	0.000	0.000
46	A	155	ARG	1	0.858	0.925	19.042	-0.154	-0.154	0.000	0.000	0.000	0.000
47	A	156	ARG	1	0.959	0.982	15.011	-0.138	-0.138	0.000	0.000	0.000	0.000
48	A	157	ILE	0	0.102	0.063	18.465	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	158	TYR	0	-0.034	-0.013	20.762	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	159	ASP	-1	-0.885	-0.958	20.275	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	160	ILE	0	0.082	0.040	18.188	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	161	VAL	0	0.039	0.028	22.660	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	162	ASN	0	-0.115	-0.072	25.722	0.017	0.017	0.000	0.000	0.000	0.000
54	A	163	VAL	0	0.017	0.000	24.149	0.004	0.004	0.000	0.000	0.000	0.000
55	A	164	LEU	0	0.044	0.050	24.697	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	165	GLU	-1	-0.777	-0.883	27.947	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	166	SER	0	-0.116	-0.072	29.859	0.005	0.005	0.000	0.000	0.000	0.000
58	A	167	LEU	0	0.010	-0.004	29.660	0.003	0.003	0.000	0.000	0.000	0.000
59	A	168	HIS	0	-0.088	-0.044	33.362	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	169	MET	0	-0.028	-0.005	27.658	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	170	VAL	0	0.012	0.027	28.656	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	171	SER	0	-0.032	-0.018	31.995	0.010	0.010	0.000	0.000	0.000	0.000
63	A	172	ARG	1	0.836	0.909	30.909	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	173	LEU	0	0.003	0.018	33.960	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	174	ALA	0	0.034	0.003	34.275	0.006	0.006	0.000	0.000	0.000	0.000
66	A	175	LYS	1	0.974	0.984	30.859	-0.076	-0.076	0.000	0.000	0.000	0.000
67	A	176	ASN	0	-0.051	-0.050	26.360	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	177	ARG	1	0.987	1.014	29.773	0.007	0.007	0.000	0.000	0.000	0.000
69	A	178	TYR	0	0.012	-0.004	29.069	0.013	0.013	0.000	0.000	0.000	0.000
70	A	179	THR	0	0.058	0.024	31.210	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	180	TRP	0	0.061	0.016	27.501	0.003	0.003	0.000	0.000	0.000	0.000
72	A	181	HIS	0	-0.104	-0.047	30.964	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	182	GLY	0	0.077	0.040	32.050	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	183	ARG	1	0.879	0.942	29.267	0.150	0.150	0.000	0.000	0.000	0.000
75	A	184	HIS	0	0.031	0.017	34.166	0.002	0.002	0.000	0.000	0.000	0.000
76	A	185	ASN	0	0.029	0.008	37.491	0.007	0.007	0.000	0.000	0.000	0.000
77	A	186	LEU	0	0.059	0.040	32.806	0.002	0.002	0.000	0.000	0.000	0.000
78	A	187	ASN	0	-0.023	-0.029	36.242	0.002	0.002	0.000	0.000	0.000	0.000
79	A	188	LYS	1	1.028	1.016	39.037	0.045	0.045	0.000	0.000	0.000	0.000
80	A	189	THR	0	-0.024	0.000	36.167	0.006	0.006	0.000	0.000	0.000	0.000
81	A	190	LEU	0	0.026	0.015	35.753	0.004	0.004	0.000	0.000	0.000	0.000
82	A	191	GLY	0	-0.001	0.005	38.638	0.004	0.004	0.000	0.000	0.000	0.000
83	A	192	THR	0	-0.028	-0.042	41.523	0.004	0.004	0.000	0.000	0.000	0.000
84	A	193	LEU	0	-0.002	-0.007	36.461	0.005	0.005	0.000	0.000	0.000	0.000
85	A	194	LYS	1	0.959	0.962	40.895	0.050	0.050	0.000	0.000	0.000	0.000
86	A	195	SER	0	-0.053	-0.016	43.110	0.002	0.002	0.000	0.000	0.000	0.000
87	A	196	ILE	0	-0.068	-0.030	42.079	0.003	0.003	0.000	0.000	0.000	0.000
88	A	197	GLY	0	0.017	0.002	42.419	0.003	0.003	0.000	0.000	0.000	0.000
89	A	198	GLU	-1	-0.881	-0.933	42.930	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	199	GLU	-1	-0.885	-0.961	42.872	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	200	ASN	0	0.007	-0.007	43.925	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	201	LYS	1	0.948	0.981	44.505	0.000	0.000	0.000	0.000	0.000	0.000
93	A	202	TYR	0	-0.039	-0.018	40.079	0.005	0.005	0.000	0.000	0.000	0.000
94	A	203	ALA	0	0.053	0.019	41.735	0.001	0.001	0.000	0.000	0.000	0.000
95	A	204	GLU	-1	-0.895	-0.950	43.276	0.002	0.002	0.000	0.000	0.000	0.000
96	A	205	GLN	0	-0.002	-0.013	40.265	0.004	0.004	0.000	0.000	0.000	0.000
97	A	206	ILE	0	-0.022	-0.015	39.488	0.002	0.002	0.000	0.000	0.000	0.000
98	A	207	MET	0	-0.084	-0.038	41.304	0.000	0.000	0.000	0.000	0.000	0.000
99	A	208	MET	0	-0.039	0.004	43.650	0.003	0.003	0.000	0.000	0.000	0.000
100	A	209	ILE	0	0.008	0.004	37.769	0.002	0.002	0.000	0.000	0.000	0.000
101	A	210	LYS	1	0.907	0.977	40.684	0.011	0.011	0.000	0.000	0.000	0.000
102	A	211	LYS	1	0.869	0.905	41.735	0.000	0.000	0.000	0.000	0.000	0.000
103	A	212	LYS	1	1.044	1.049	44.110	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	259	ASN	0	0.042	0.008	42.424	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	260	SER	0	0.019	0.012	40.678	0.002	0.002	0.000	0.000	0.000	0.000
106	A	261	ARG	1	1.022	1.013	41.114	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	262	LYS	1	0.877	0.924	35.647	-0.097	-0.097	0.000	0.000	0.000	0.000
108	A	263	ASP	-1	-0.879	-0.905	36.379	0.034	0.034	0.000	0.000	0.000	0.000
109	A	264	LYS	1	0.962	0.962	33.408	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	265	SER	0	0.009	-0.019	31.389	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	266	LEU	0	-0.026	0.000	25.994	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	267	ARG	1	1.014	1.009	29.806	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	268	VAL	0	0.104	0.075	31.565	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	269	MET	0	-0.057	-0.026	28.638	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	270	SER	0	-0.021	-0.023	28.974	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	271	GLN	0	0.021	0.007	30.820	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	272	LYS	1	0.955	0.971	34.340	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	273	PHE	0	-0.053	-0.004	27.972	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	274	VAL	0	0.056	0.011	31.587	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	275	MET	0	-0.094	0.000	33.766	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	276	LEU	0	-0.012	-0.017	33.216	0.001	0.001	0.000	0.000	0.000	0.000
122	A	277	PHE	0	0.016	0.016	29.283	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	278	LEU	0	-0.106	-0.040	35.237	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	279	VAL	0	0.036	0.022	38.359	0.006	0.006	0.000	0.000	0.000	0.000
125	A	280	SER	0	0.012	-0.003	40.281	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	281	THR	0	-0.042	-0.025	40.363	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	282	PRO	0	-0.006	-0.009	35.466	0.004	0.004	0.000	0.000	0.000	0.000
128	A	283	GLN	0	-0.002	-0.004	35.681	0.001	0.001	0.000	0.000	0.000	0.000
129	A	284	ILE	0	0.025	0.069	31.417	0.004	0.004	0.000	0.000	0.000	0.000
130	A	285	VAL	0	0.021	-0.010	28.239	0.003	0.003	0.000	0.000	0.000	0.000
131	A	286	SER	0	-0.007	-0.027	29.644	0.004	0.004	0.000	0.000	0.000	0.000
132	A	287	LEU	0	0.069	0.043	31.707	0.011	0.011	0.000	0.000	0.000	0.000
133	A	288	GLU	-1	-0.752	-0.895	32.945	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	289	VAL	0	-0.075	-0.032	29.723	0.006	0.006	0.000	0.000	0.000	0.000
135	A	290	ALA	0	0.039	0.019	32.877	0.009	0.009	0.000	0.000	0.000	0.000
136	A	291	ALA	0	0.073	0.039	36.161	0.004	0.004	0.000	0.000	0.000	0.000
137	A	292	LYS	1	0.806	0.893	32.473	0.006	0.006	0.000	0.000	0.000	0.000
138	A	293	ILE	0	-0.061	-0.038	33.237	0.008	0.008	0.000	0.000	0.000	0.000
139	A	294	LEU	0	0.095	0.050	36.771	0.003	0.003	0.000	0.000	0.000	0.000
140	A	295	ILE	0	-0.057	-0.021	36.518	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	296	GLY	0	-0.139	-0.073	37.384	0.002	0.002	0.000	0.000	0.000	0.000
142	A	297	GLU	-1	-0.971	-0.979	38.392	0.079	0.079	0.000	0.000	0.000	0.000
143	A	298	ASP	-1	-0.970	-0.985	40.594	0.033	0.033	0.000	0.000	0.000	0.000
144	A	299	HIS	0	0.030	0.006	43.528	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	300	VAL	0	-0.040	-0.002	44.253	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	301	GLU	-1	-0.922	-0.947	41.534	0.073	0.073	0.000	0.000	0.000	0.000
147	A	302	ASP	-1	-0.914	-0.973	39.372	0.069	0.069	0.000	0.000	0.000	0.000
148	A	303	LEU	0	-0.053	-0.034	36.506	0.006	0.006	0.000	0.000	0.000	0.000
149	A	304	ASP	-1	-0.786	-0.856	36.310	0.070	0.070	0.000	0.000	0.000	0.000
150	A	305	LYS	1	0.914	0.980	33.187	-0.100	-0.100	0.000	0.000	0.000	0.000
151	A	306	SER	0	-0.116	-0.104	30.597	0.009	0.009	0.000	0.000	0.000	0.000
152	A	307	LYS	1	0.994	1.015	30.373	-0.138	-0.138	0.000	0.000	0.000	0.000
153	A	308	PHE	0	0.115	0.027	29.933	0.000	0.000	0.000	0.000	0.000	0.000
154	A	309	LYS	1	1.009	1.000	26.093	-0.165	-0.165	0.000	0.000	0.000	0.000
155	A	310	THR	0	-0.069	-0.055	24.928	0.002	0.002	0.000	0.000	0.000	0.000
156	A	311	LYS	1	0.916	0.966	26.049	-0.058	-0.058	0.000	0.000	0.000	0.000
157	A	312	ILE	0	0.066	0.043	24.732	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	313	ARG	1	0.888	0.959	21.317	-0.185	-0.185	0.000	0.000	0.000	0.000
159	A	314	ARG	1	0.922	0.955	20.712	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	315	LEU	0	0.035	0.031	24.499	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	316	TYR	0	-0.006	-0.011	20.814	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	317	ASP	-1	-0.939	-0.966	20.066	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	318	ILE	0	-0.008	-0.022	21.339	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	319	ALA	0	0.006	0.017	22.783	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	320	ASN	0	0.001	-0.016	16.778	0.009	0.009	0.000	0.000	0.000	0.000
166	A	321	VAL	0	-0.043	-0.017	20.129	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	322	LEU	0	0.000	-0.008	21.452	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	323	SER	0	-0.076	-0.033	20.282	0.002	0.002	0.000	0.000	0.000	0.000
169	A	324	SER	0	-0.027	-0.010	19.508	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	325	LEU	0	-0.008	0.007	21.424	0.024	0.024	0.000	0.000	0.000	0.000
171	A	326	ASP	-1	-0.799	-0.916	24.219	-0.183	-0.183	0.000	0.000	0.000	0.000
172	A	327	LEU	0	-0.180	-0.094	26.928	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	328	ILE	0	0.098	0.054	24.797	0.015	0.015	0.000	0.000	0.000	0.000
174	A	329	LYS	1	0.861	0.932	26.233	0.117	0.117	0.000	0.000	0.000	0.000
175	A	330	LYS	1	0.984	0.999	19.481	0.217	0.217	0.000	0.000	0.000	0.000
176	A	331	VAL	0	-0.066	-0.028	24.047	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	332	HIS	0	0.054	0.027	25.379	0.002	0.002	0.000	0.000	0.000	0.000
178	A	333	VAL	0	0.012	0.005	24.295	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	334	THR	0	-0.092	-0.060	26.402	0.010	0.010	0.000	0.000	0.000	0.000
180	A	335	GLU	-1	-0.804	-0.911	24.336	-0.170	-0.170	0.000	0.000	0.000	0.000
181	A	336	GLU	-1	-0.796	-0.900	28.705	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	337	ARG	1	0.805	0.902	28.681	0.150	0.150	0.000	0.000	0.000	0.000
183	A	338	GLY	0	0.157	0.074	31.159	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	339	ARG	1	0.867	0.943	30.477	0.155	0.155	0.000	0.000	0.000	0.000
185	A	340	LYS	1	0.968	0.980	33.435	0.119	0.119	0.000	0.000	0.000	0.000
186	A	341	PRO	0	0.081	0.067	35.813	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:110:GLN)