FMO DATABASE

FMODB ID: G5911

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	OptAll
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	-2063453.830276
FMO2-HF: Nuclear repulsion	1987665.684199
FMO2-HF: Total energy	-75788.146077
FMO2-MP2: Total energy	-76008.951077

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.
-10.419	-11.825	15.153	-7.382	-6.365	-0.064

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 : 0.016 / 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	112	SER	0	0.010	0.015	2.928	0.361	2.413	0.007	-0.984	-1.075	0.002
4	A	113	ARG	1	0.996	0.979	4.803	0.019	0.118	-0.001	-0.006	-0.092	0.000
5	A	114	LYS	1	0.941	0.961	7.495	1.160	1.160	0.000	0.000	0.000	0.000
6	A	115	GLU	-1	-0.768	-0.867	1.814	-16.692	-20.875	14.993	-6.128	-4.682	-0.068
7	A	116	LYS	1	0.868	0.934	2.754	4.089	4.715	0.154	-0.264	-0.516	0.002
8	A	117	SER	0	-0.036	-0.009	8.759	0.289	0.289	0.000	0.000	0.000	0.000
9	A	118	LEU	0	0.022	0.007	11.963	0.024	0.024	0.000	0.000	0.000	0.000
10	A	119	GLY	0	0.087	0.041	15.269	0.032	0.032	0.000	0.000	0.000	0.000
11	A	120	LEU	0	-0.031	0.004	9.719	0.018	0.018	0.000	0.000	0.000	0.000
12	A	121	LEU	0	0.037	0.013	13.412	0.044	0.044	0.000	0.000	0.000	0.000
13	A	122	CYS	0	-0.075	-0.021	15.287	0.065	0.065	0.000	0.000	0.000	0.000
14	A	123	HIS	0	-0.016	-0.024	16.568	0.039	0.039	0.000	0.000	0.000	0.000
15	A	124	LYS	1	0.767	0.887	15.790	0.113	0.113	0.000	0.000	0.000	0.000
16	A	125	PHE	0	0.003	-0.010	17.899	0.035	0.035	0.000	0.000	0.000	0.000
17	A	126	LEU	0	-0.056	-0.047	20.744	0.022	0.022	0.000	0.000	0.000	0.000
18	A	127	ALA	0	-0.036	-0.002	20.130	0.006	0.006	0.000	0.000	0.000	0.000
19	A	128	ARG	1	0.738	0.851	20.378	0.030	0.030	0.000	0.000	0.000	0.000
20	A	129	TYR	0	-0.016	-0.018	23.446	0.019	0.019	0.000	0.000	0.000	0.000
21	A	130	PRO	0	0.032	0.034	26.882	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	131	ASN	0	-0.001	-0.026	26.771	0.003	0.003	0.000	0.000	0.000	0.000
23	A	132	TYR	0	-0.022	-0.015	30.268	0.001	0.001	0.000	0.000	0.000	0.000
24	A	133	PRO	0	0.026	0.042	32.643	0.001	0.001	0.000	0.000	0.000	0.000
25	A	134	ASN	0	-0.002	-0.014	34.800	0.003	0.003	0.000	0.000	0.000	0.000
26	A	135	PRO	0	0.008	-0.015	37.387	0.001	0.001	0.000	0.000	0.000	0.000
27	A	136	ALA	0	0.078	0.055	36.565	0.001	0.001	0.000	0.000	0.000	0.000
28	A	137	VAL	0	-0.007	0.008	34.418	0.002	0.002	0.000	0.000	0.000	0.000
29	A	138	ASN	0	-0.029	-0.014	31.815	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	139	ASN	0	-0.015	-0.026	30.754	0.010	0.010	0.000	0.000	0.000	0.000
31	A	140	ASP	-1	-0.753	-0.854	26.981	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	141	ILE	0	-0.013	-0.006	26.103	0.007	0.007	0.000	0.000	0.000	0.000
33	A	142	CYS	0	-0.082	-0.040	23.304	0.008	0.008	0.000	0.000	0.000	0.000
34	A	143	LEU	0	-0.002	-0.020	21.888	0.011	0.011	0.000	0.000	0.000	0.000
35	A	144	ASP	-1	-0.793	-0.896	21.698	0.123	0.123	0.000	0.000	0.000	0.000
36	A	145	GLU	-1	-0.819	-0.882	20.048	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	146	VAL	0	-0.113	-0.051	16.707	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	147	ALA	0	-0.024	-0.010	17.800	0.057	0.057	0.000	0.000	0.000	0.000
39	A	148	GLU	-1	-0.845	-0.894	19.464	0.044	0.044	0.000	0.000	0.000	0.000
40	A	149	GLU	-1	-0.817	-0.900	14.448	-0.120	-0.120	0.000	0.000	0.000	0.000
41	A	150	LEU	0	-0.001	0.003	8.831	0.047	0.047	0.000	0.000	0.000	0.000
42	A	151	ASN	0	-0.101	-0.054	10.909	0.044	0.044	0.000	0.000	0.000	0.000
43	A	152	VAL	0	0.069	0.030	11.693	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	153	GLU	-1	-0.798	-0.886	13.983	0.232	0.232	0.000	0.000	0.000	0.000
45	A	154	ARG	1	1.015	0.979	15.944	-0.263	-0.263	0.000	0.000	0.000	0.000
46	A	155	ARG	1	0.850	0.924	18.944	-0.105	-0.105	0.000	0.000	0.000	0.000
47	A	156	ARG	1	0.824	0.890	14.526	-0.089	-0.089	0.000	0.000	0.000	0.000
48	A	157	ILE	0	0.079	0.058	17.902	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	158	TYR	0	-0.008	-0.009	20.406	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	159	ASP	-1	-0.848	-0.912	20.184	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	160	ILE	0	0.056	0.025	17.958	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	161	VAL	0	0.034	0.022	22.507	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	162	ASN	0	-0.085	-0.063	25.572	0.005	0.005	0.000	0.000	0.000	0.000
54	A	163	VAL	0	0.013	0.003	24.245	0.001	0.001	0.000	0.000	0.000	0.000
55	A	164	LEU	0	0.042	0.036	24.726	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	165	GLU	-1	-0.727	-0.826	28.032	0.009	0.009	0.000	0.000	0.000	0.000
57	A	166	SER	0	-0.124	-0.042	30.028	0.001	0.001	0.000	0.000	0.000	0.000
58	A	167	LEU	0	0.042	0.017	29.318	0.001	0.001	0.000	0.000	0.000	0.000
59	A	168	HIS	0	-0.087	-0.044	32.847	0.000	0.000	0.000	0.000	0.000	0.000
60	A	169	MET	0	0.001	0.008	27.979	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	170	VAL	0	0.023	0.037	28.388	0.001	0.001	0.000	0.000	0.000	0.000
62	A	171	SER	0	-0.019	-0.024	31.761	0.000	0.000	0.000	0.000	0.000	0.000
63	A	172	ARG	1	0.850	0.915	30.946	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	173	LEU	0	-0.001	0.023	33.607	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	174	ALA	0	0.043	0.009	33.999	0.002	0.002	0.000	0.000	0.000	0.000
66	A	175	LYS	1	0.971	0.981	31.332	-0.107	-0.107	0.000	0.000	0.000	0.000
67	A	176	ASN	0	-0.008	-0.018	26.901	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	177	ARG	1	0.934	0.980	29.466	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	178	TYR	0	-0.026	-0.050	28.859	0.002	0.002	0.000	0.000	0.000	0.000
70	A	179	THR	0	0.015	0.011	31.009	0.004	0.004	0.000	0.000	0.000	0.000
71	A	180	TRP	0	-0.001	-0.031	26.367	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	181	HIS	0	-0.070	-0.040	30.600	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	182	GLY	0	0.053	0.045	31.993	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	183	ARG	1	0.796	0.875	27.395	0.111	0.111	0.000	0.000	0.000	0.000
75	A	184	HIS	0	0.019	0.008	33.500	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	185	ASN	0	0.031	0.018	36.620	0.003	0.003	0.000	0.000	0.000	0.000
77	A	186	LEU	0	0.002	0.028	32.242	0.000	0.000	0.000	0.000	0.000	0.000
78	A	187	ASN	0	0.000	-0.027	35.749	0.000	0.000	0.000	0.000	0.000	0.000
79	A	188	LYS	1	0.990	1.002	38.576	0.028	0.028	0.000	0.000	0.000	0.000
80	A	189	THR	0	-0.016	-0.014	35.723	0.004	0.004	0.000	0.000	0.000	0.000
81	A	190	LEU	0	-0.006	0.008	35.205	0.001	0.001	0.000	0.000	0.000	0.000
82	A	191	GLY	0	0.017	0.015	38.297	0.001	0.001	0.000	0.000	0.000	0.000
83	A	192	THR	0	-0.037	-0.037	41.265	0.002	0.002	0.000	0.000	0.000	0.000
84	A	193	LEU	0	0.005	-0.011	35.904	0.002	0.002	0.000	0.000	0.000	0.000
85	A	194	LYS	1	0.891	0.944	40.390	0.052	0.052	0.000	0.000	0.000	0.000
86	A	195	SER	0	-0.012	-0.012	42.522	0.002	0.002	0.000	0.000	0.000	0.000
87	A	196	ILE	0	-0.087	-0.027	42.083	0.003	0.003	0.000	0.000	0.000	0.000
88	A	197	GLY	0	0.018	-0.004	42.675	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	198	GLU	-1	-0.792	-0.876	42.789	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	199	GLU	-1	-0.872	-0.928	42.298	-0.039	-0.039	0.000	0.000	0.000	0.000
91	A	200	ASN	0	-0.031	-0.033	43.290	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	201	LYS	1	0.910	0.939	44.531	0.023	0.023	0.000	0.000	0.000	0.000
93	A	202	TYR	0	-0.043	-0.032	39.732	0.000	0.000	0.000	0.000	0.000	0.000
94	A	203	ALA	0	0.008	0.000	41.433	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	204	GLU	-1	-0.885	-0.945	43.326	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	205	GLN	0	0.007	-0.007	40.228	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	206	ILE	0	-0.009	-0.014	38.398	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	207	MET	0	0.019	0.032	41.103	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	208	MET	0	0.008	0.025	43.494	0.000	0.000	0.000	0.000	0.000	0.000
100	A	209	ILE	0	-0.004	-0.008	37.523	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	210	LYS	1	0.785	0.890	40.526	0.053	0.053	0.000	0.000	0.000	0.000
102	A	211	LYS	1	0.884	0.925	41.720	0.051	0.051	0.000	0.000	0.000	0.000
103	A	212	LYS	1	1.007	1.028	44.172	0.042	0.042	0.000	0.000	0.000	0.000
104	A	259	ASN	0	0.071	0.038	41.455	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	260	SER	0	-0.010	-0.015	39.995	0.001	0.001	0.000	0.000	0.000	0.000
106	A	261	ARG	1	1.016	1.002	40.132	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	262	LYS	1	0.919	0.940	35.234	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	263	ASP	-1	-0.801	-0.867	35.413	0.011	0.011	0.000	0.000	0.000	0.000
109	A	264	LYS	1	0.862	0.951	33.594	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	265	SER	0	0.040	-0.018	31.568	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	266	LEU	0	-0.026	0.007	25.507	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	267	ARG	1	0.918	0.948	29.511	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	268	VAL	0	0.075	0.047	31.543	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	269	MET	0	-0.043	-0.017	28.126	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	270	SER	0	0.021	-0.012	28.594	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	271	GLN	0	0.002	-0.002	30.566	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	272	LYS	1	0.959	0.972	34.124	0.026	0.026	0.000	0.000	0.000	0.000
118	A	273	PHE	0	-0.054	-0.014	27.633	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	274	VAL	0	0.018	-0.007	31.098	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	275	MET	0	-0.044	0.022	33.486	0.000	0.000	0.000	0.000	0.000	0.000
121	A	276	LEU	0	-0.007	-0.016	33.828	0.000	0.000	0.000	0.000	0.000	0.000
122	A	277	PHE	0	-0.038	-0.014	29.474	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	278	LEU	0	-0.063	-0.014	35.292	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	279	VAL	0	0.028	0.011	38.165	0.006	0.006	0.000	0.000	0.000	0.000
125	A	280	SER	0	0.010	-0.011	39.978	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	281	THR	0	-0.024	-0.011	40.452	0.000	0.000	0.000	0.000	0.000	0.000
127	A	282	PRO	0	-0.007	0.002	35.162	0.001	0.001	0.000	0.000	0.000	0.000
128	A	283	GLN	0	-0.009	-0.003	35.553	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	284	ILE	0	0.020	0.028	31.105	0.004	0.004	0.000	0.000	0.000	0.000
130	A	285	VAL	0	0.017	0.000	27.538	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	286	SER	0	0.011	-0.019	29.865	0.004	0.004	0.000	0.000	0.000	0.000
132	A	287	LEU	0	0.024	0.024	31.586	0.008	0.008	0.000	0.000	0.000	0.000
133	A	288	GLU	-1	-0.703	-0.856	31.781	-0.077	-0.077	0.000	0.000	0.000	0.000
134	A	289	VAL	0	-0.068	-0.032	29.708	0.007	0.007	0.000	0.000	0.000	0.000
135	A	290	ALA	0	0.041	0.028	33.053	0.007	0.007	0.000	0.000	0.000	0.000
136	A	291	ALA	0	0.080	0.043	36.458	0.006	0.006	0.000	0.000	0.000	0.000
137	A	292	LYS	1	0.809	0.888	31.937	0.067	0.067	0.000	0.000	0.000	0.000
138	A	293	ILE	0	-0.056	-0.025	33.958	0.007	0.007	0.000	0.000	0.000	0.000
139	A	294	LEU	0	0.090	0.053	36.712	0.004	0.004	0.000	0.000	0.000	0.000
140	A	295	ILE	0	0.009	-0.010	36.711	0.003	0.003	0.000	0.000	0.000	0.000
141	A	296	GLY	0	-0.087	-0.042	37.063	0.002	0.002	0.000	0.000	0.000	0.000
142	A	297	GLU	-1	-0.917	-0.976	36.737	0.007	0.007	0.000	0.000	0.000	0.000
143	A	298	ASP	-1	-0.961	-0.967	40.288	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	299	HIS	0	-0.013	-0.002	43.507	0.002	0.002	0.000	0.000	0.000	0.000
145	A	300	VAL	0	0.006	0.023	44.665	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	301	GLU	-1	-0.890	-0.935	41.908	0.005	0.005	0.000	0.000	0.000	0.000
147	A	302	ASP	-1	-0.866	-0.950	39.608	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	303	LEU	0	0.007	-0.004	36.640	0.003	0.003	0.000	0.000	0.000	0.000
149	A	304	ASP	-1	-0.794	-0.867	36.001	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	305	LYS	1	0.810	0.908	33.544	0.016	0.016	0.000	0.000	0.000	0.000
151	A	306	SER	0	-0.071	-0.044	30.847	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	307	LYS	1	0.936	0.979	31.040	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	308	PHE	0	0.088	0.040	30.215	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	309	LYS	1	0.928	0.927	26.442	0.008	0.008	0.000	0.000	0.000	0.000
155	A	310	THR	0	-0.057	-0.040	25.264	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	311	LYS	1	0.859	0.926	26.373	0.012	0.012	0.000	0.000	0.000	0.000
157	A	312	ILE	0	0.043	0.025	25.083	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	313	ARG	1	0.913	0.970	21.824	0.024	0.024	0.000	0.000	0.000	0.000
159	A	314	ARG	1	0.864	0.914	20.117	0.010	0.010	0.000	0.000	0.000	0.000
160	A	315	LEU	0	0.026	0.024	24.678	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	316	TYR	0	0.008	-0.004	21.057	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	317	ASP	-1	-0.854	-0.907	19.509	-0.127	-0.127	0.000	0.000	0.000	0.000
163	A	318	ILE	0	-0.013	-0.016	21.344	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	319	ALA	0	0.006	0.007	23.111	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	320	ASN	0	-0.041	-0.040	17.386	-0.046	-0.046	0.000	0.000	0.000	0.000
166	A	321	VAL	0	-0.002	0.009	19.772	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	322	LEU	0	-0.015	0.000	21.037	0.000	0.000	0.000	0.000	0.000	0.000
168	A	323	SER	0	-0.028	-0.024	20.526	0.007	0.007	0.000	0.000	0.000	0.000
169	A	324	SER	0	-0.012	-0.013	19.884	-0.048	-0.048	0.000	0.000	0.000	0.000
170	A	325	LEU	0	0.022	0.021	21.537	0.022	0.022	0.000	0.000	0.000	0.000
171	A	326	ASP	-1	-0.786	-0.898	24.223	-0.148	-0.148	0.000	0.000	0.000	0.000
172	A	327	LEU	0	-0.060	-0.031	26.918	0.004	0.004	0.000	0.000	0.000	0.000
173	A	328	ILE	0	0.083	0.063	24.517	0.007	0.007	0.000	0.000	0.000	0.000
174	A	329	LYS	1	0.831	0.904	26.128	0.132	0.132	0.000	0.000	0.000	0.000
175	A	330	LYS	1	0.839	0.909	20.265	0.243	0.243	0.000	0.000	0.000	0.000
176	A	331	VAL	0	-0.041	-0.033	23.916	0.003	0.003	0.000	0.000	0.000	0.000
177	A	332	HIS	0	0.063	0.036	25.046	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	333	VAL	0	0.030	0.013	23.648	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	334	THR	0	-0.066	-0.026	25.958	0.016	0.016	0.000	0.000	0.000	0.000
180	A	335	GLU	-1	-0.768	-0.868	23.689	-0.216	-0.216	0.000	0.000	0.000	0.000
181	A	336	GLU	-1	-0.786	-0.911	28.419	-0.089	-0.089	0.000	0.000	0.000	0.000
182	A	337	ARG	1	0.792	0.892	27.500	0.141	0.141	0.000	0.000	0.000	0.000
183	A	338	GLY	0	0.154	0.084	31.235	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	339	ARG	1	0.844	0.937	30.497	0.120	0.120	0.000	0.000	0.000	0.000
185	A	340	LYS	1	0.956	0.970	32.945	0.077	0.077	0.000	0.000	0.000	0.000
186	A	341	PRO	0	0.070	0.059	35.608	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:110:GLN)