FMO DATABASE

FMODB ID: GYNV1

Calculation Name: 3EHR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHR

Chain ID: A

ChEMBL ID:

UniProt ID: Q92882

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	178
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1761617.392868
FMO2-HF: Nuclear repulsion	1691864.82747
FMO2-HF: Total energy	-69752.565398
FMO2-MP2: Total energy	-69955.852662

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:13:GLN)

Summations of interaction energy for fragment #1(A:13: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.
-41.11	-37.772	13.26	-7.745	-8.852	-0.011

Interaction energy analysis for fragmet #1(A:13:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.050

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	15	LYS	1	0.924	0.976	2.141	-8.862	-5.966	3.710	-3.064	-3.542	-0.034
4	A	16	VAL	0	0.021	0.000	4.569	1.468	1.590	-0.001	-0.006	-0.115	0.000
5	A	17	PHE	0	0.020	-0.003	7.068	-0.185	-0.185	0.000	0.000	0.000	0.000
6	A	18	ARG	1	0.770	0.847	10.766	1.525	1.525	0.000	0.000	0.000	0.000
7	A	19	ALA	0	0.024	0.027	14.279	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.036	-0.009	17.397	0.074	0.074	0.000	0.000	0.000	0.000
9	A	21	TYR	0	0.014	0.005	20.002	0.109	0.109	0.000	0.000	0.000	0.000
10	A	22	THR	0	0.007	0.007	21.333	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	23	PHE	0	-0.049	-0.011	21.138	0.000	0.000	0.000	0.000	0.000	0.000
12	A	24	GLU	-1	-0.855	-0.910	23.239	-0.337	-0.337	0.000	0.000	0.000	0.000
13	A	25	PRO	0	-0.066	-0.006	24.031	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	26	ARG	1	0.812	0.858	23.772	0.437	0.437	0.000	0.000	0.000	0.000
15	A	27	THR	0	0.001	-0.008	25.284	0.024	0.024	0.000	0.000	0.000	0.000
16	A	28	PRO	0	-0.030	-0.016	25.552	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	29	ASP	-1	-0.884	-0.937	22.034	-0.117	-0.117	0.000	0.000	0.000	0.000
18	A	30	GLU	-1	-0.788	-0.862	20.765	-0.461	-0.461	0.000	0.000	0.000	0.000
19	A	31	LEU	0	-0.041	-0.020	16.217	0.039	0.039	0.000	0.000	0.000	0.000
20	A	32	TYR	0	-0.062	-0.064	20.268	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	33	ILE	0	-0.067	-0.023	16.805	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.839	-0.912	20.353	-0.372	-0.372	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.967	-0.994	20.132	-0.740	-0.740	0.000	0.000	0.000	0.000
24	A	36	GLY	0	0.049	0.032	19.087	0.050	0.050	0.000	0.000	0.000	0.000
25	A	37	ASP	-1	-0.825	-0.888	16.880	-0.710	-0.710	0.000	0.000	0.000	0.000
26	A	38	ILE	0	-0.049	-0.021	10.846	-0.174	-0.174	0.000	0.000	0.000	0.000
27	A	39	ILE	0	0.000	0.016	11.790	0.223	0.223	0.000	0.000	0.000	0.000
28	A	40	TYR	0	-0.058	-0.073	6.982	-0.812	-0.812	0.000	0.000	0.000	0.000
29	A	41	ILE	0	0.027	0.011	7.443	0.776	0.776	0.000	0.000	0.000	0.000
30	A	42	THR	0	-0.029	-0.027	5.170	-1.511	-1.511	0.000	0.000	0.000	0.000
31	A	43	ASP	-1	-0.888	-0.928	4.824	-0.618	-0.540	-0.001	-0.007	-0.070	0.000
32	A	44	MET	0	-0.035	-0.019	7.484	-0.535	-0.535	0.000	0.000	0.000	0.000
33	A	45	SER	0	-0.056	-0.037	9.910	0.073	0.073	0.000	0.000	0.000	0.000
34	A	46	ASP	-1	-0.771	-0.869	11.369	-0.397	-0.397	0.000	0.000	0.000	0.000
35	A	47	THR	0	-0.059	-0.027	14.763	-0.128	-0.128	0.000	0.000	0.000	0.000
36	A	48	ASN	0	-0.050	-0.028	17.624	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	49	TRP	0	-0.028	-0.005	17.041	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	50	TRP	0	0.012	-0.006	11.943	-0.124	-0.124	0.000	0.000	0.000	0.000
39	A	51	LYS	1	0.973	0.987	11.321	-0.352	-0.352	0.000	0.000	0.000	0.000
40	A	52	GLY	0	0.012	0.007	11.071	-0.153	-0.153	0.000	0.000	0.000	0.000
41	A	53	THR	0	-0.021	-0.019	11.242	0.325	0.325	0.000	0.000	0.000	0.000
42	A	54	SER	0	0.030	-0.003	12.445	-0.287	-0.287	0.000	0.000	0.000	0.000
43	A	55	LYS	1	0.805	0.885	14.776	0.673	0.673	0.000	0.000	0.000	0.000
44	A	56	GLY	0	-0.009	0.004	15.654	0.089	0.089	0.000	0.000	0.000	0.000
45	A	57	ARG	1	0.900	0.957	16.637	0.268	0.268	0.000	0.000	0.000	0.000
46	A	58	THR	0	-0.015	-0.034	14.183	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	59	GLY	0	0.014	0.015	16.233	0.082	0.082	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.032	-0.013	15.935	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	61	ILE	0	0.026	0.009	14.304	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	62	PRO	0	0.016	0.010	16.773	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	63	SER	0	-0.009	-0.012	16.105	-0.057	-0.057	0.000	0.000	0.000	0.000
52	A	64	ASN	0	-0.027	-0.026	17.039	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	65	TYR	0	-0.022	-0.016	17.193	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	66	VAL	0	-0.013	-0.014	12.700	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	67	ALA	0	-0.046	-0.015	15.534	-0.145	-0.145	0.000	0.000	0.000	0.000
56	A	68	GLU	-1	-0.888	-0.934	17.378	-0.669	-0.669	0.000	0.000	0.000	0.000
57	A	69	GLN	0	-0.082	-0.054	19.201	0.060	0.060	0.000	0.000	0.000	0.000
58	A	70	ALA	0	0.006	0.008	14.724	0.021	0.021	0.000	0.000	0.000	0.000
59	A	71	GLU	-1	-0.809	-0.872	14.276	-1.396	-1.396	0.000	0.000	0.000	0.000
60	A	72	SER	0	0.007	-0.007	9.793	-0.096	-0.096	0.000	0.000	0.000	0.000
61	A	73	ILE	0	-0.037	-0.023	9.113	0.313	0.313	0.000	0.000	0.000	0.000
62	A	74	ASP	-1	-0.852	-0.908	7.397	-3.725	-3.725	0.000	0.000	0.000	0.000
63	A	75	ASN	0	-0.065	-0.045	6.504	-0.719	-0.719	0.000	0.000	0.000	0.000
64	A	76	PRO	0	0.059	0.037	6.368	0.818	0.818	0.000	0.000	0.000	0.000
65	A	77	LEU	0	0.058	0.034	7.668	0.499	0.499	0.000	0.000	0.000	0.000
66	A	78	HIS	0	-0.045	-0.032	9.061	0.086	0.086	0.000	0.000	0.000	0.000
67	A	79	GLU	-1	-0.798	-0.860	11.886	-1.141	-1.141	0.000	0.000	0.000	0.000
68	A	80	ALA	0	0.023	0.004	12.393	0.196	0.196	0.000	0.000	0.000	0.000
69	A	81	ALA	0	0.002	-0.003	13.543	0.151	0.151	0.000	0.000	0.000	0.000
70	A	82	LYS	1	0.914	0.961	15.387	0.626	0.626	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.834	0.916	16.427	0.886	0.886	0.000	0.000	0.000	0.000
72	A	84	GLY	0	0.052	0.040	18.672	0.025	0.025	0.000	0.000	0.000	0.000
73	A	85	ASN	0	0.006	0.002	16.262	0.106	0.106	0.000	0.000	0.000	0.000
74	A	86	LEU	0	0.036	0.004	15.905	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	87	SER	0	0.007	0.001	16.200	0.072	0.072	0.000	0.000	0.000	0.000
76	A	88	TRP	0	-0.001	0.006	10.576	0.155	0.155	0.000	0.000	0.000	0.000
77	A	89	LEU	0	-0.002	-0.004	11.733	-0.139	-0.139	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.895	0.915	11.156	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	91	GLU	-1	-0.752	-0.843	11.441	-0.665	-0.665	0.000	0.000	0.000	0.000
80	A	92	CYS	0	-0.051	-0.018	7.448	-0.283	-0.283	0.000	0.000	0.000	0.000
81	A	93	LEU	0	-0.054	-0.026	6.792	0.009	0.009	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.890	-0.942	8.648	0.980	0.980	0.000	0.000	0.000	0.000
83	A	95	ASN	0	-0.101	-0.056	6.964	0.431	0.431	0.000	0.000	0.000	0.000
84	A	96	ARG	1	0.897	0.947	1.948	-30.545	-31.560	9.457	-4.324	-4.118	0.024
85	A	97	VAL	0	-0.018	-0.008	2.686	2.499	3.418	0.094	-0.282	-0.731	-0.001
86	A	98	GLY	0	-0.008	-0.006	3.485	1.134	1.472	0.001	-0.062	-0.276	0.000
87	A	99	VAL	0	0.041	0.009	5.608	-1.282	-1.282	0.000	0.000	0.000	0.000
88	A	100	ASN	0	-0.023	-0.015	9.050	-0.583	-0.583	0.000	0.000	0.000	0.000
89	A	101	GLY	0	0.007	0.012	7.458	0.015	0.015	0.000	0.000	0.000	0.000
90	A	102	LEU	0	-0.031	-0.027	8.332	-0.198	-0.198	0.000	0.000	0.000	0.000
91	A	103	ASP	-1	-0.709	-0.828	9.895	-1.007	-1.007	0.000	0.000	0.000	0.000
92	A	104	LYS	1	0.901	0.921	11.081	2.241	2.241	0.000	0.000	0.000	0.000
93	A	105	ALA	0	-0.066	-0.037	14.053	0.103	0.103	0.000	0.000	0.000	0.000
94	A	106	GLY	0	0.047	0.036	14.671	0.101	0.101	0.000	0.000	0.000	0.000
95	A	107	SER	0	0.012	-0.010	15.346	0.175	0.175	0.000	0.000	0.000	0.000
96	A	108	THR	0	0.064	0.030	12.469	-0.154	-0.154	0.000	0.000	0.000	0.000
97	A	109	ALA	0	0.027	0.009	11.068	-0.082	-0.082	0.000	0.000	0.000	0.000
98	A	110	LEU	0	0.036	0.016	13.068	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	111	TYR	0	0.013	0.008	16.150	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	112	TRP	0	-0.005	-0.032	14.843	0.023	0.023	0.000	0.000	0.000	0.000
101	A	113	ALA	0	0.017	0.024	17.011	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	114	CYS	0	-0.051	-0.016	18.736	0.023	0.023	0.000	0.000	0.000	0.000
103	A	115	HIS	0	-0.005	0.001	21.179	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	116	GLY	0	0.018	-0.004	21.431	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	117	GLY	0	-0.042	-0.015	22.806	0.007	0.007	0.000	0.000	0.000	0.000
106	A	118	HIS	0	-0.010	-0.002	19.908	0.053	0.053	0.000	0.000	0.000	0.000
107	A	119	LYS	1	0.892	0.927	21.014	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.809	-0.905	20.868	-0.085	-0.085	0.000	0.000	0.000	0.000
109	A	121	ILE	0	-0.016	0.001	15.793	0.039	0.039	0.000	0.000	0.000	0.000
110	A	122	VAL	0	-0.034	-0.015	17.402	0.061	0.061	0.000	0.000	0.000	0.000
111	A	123	GLU	-1	-0.861	-0.945	19.150	0.177	0.177	0.000	0.000	0.000	0.000
112	A	124	MET	0	0.028	0.056	14.737	0.047	0.047	0.000	0.000	0.000	0.000
113	A	125	LEU	0	0.005	0.006	12.623	0.118	0.118	0.000	0.000	0.000	0.000
114	A	126	PHE	0	-0.002	-0.018	15.642	0.140	0.140	0.000	0.000	0.000	0.000
115	A	127	THR	0	-0.047	-0.026	16.594	0.082	0.082	0.000	0.000	0.000	0.000
116	A	128	GLN	0	-0.025	-0.008	11.938	0.289	0.289	0.000	0.000	0.000	0.000
117	A	129	PRO	0	0.006	-0.001	12.285	-0.105	-0.105	0.000	0.000	0.000	0.000
118	A	130	ASN	0	-0.036	-0.034	13.478	0.134	0.134	0.000	0.000	0.000	0.000
119	A	131	ILE	0	-0.001	0.030	14.007	0.038	0.038	0.000	0.000	0.000	0.000
120	A	132	GLU	-1	-0.817	-0.896	14.730	0.480	0.480	0.000	0.000	0.000	0.000
121	A	133	LEU	0	-0.048	-0.035	16.590	-0.099	-0.099	0.000	0.000	0.000	0.000
122	A	134	ASN	0	-0.066	-0.060	19.546	-0.128	-0.128	0.000	0.000	0.000	0.000
123	A	135	GLN	0	-0.030	-0.014	15.716	0.062	0.062	0.000	0.000	0.000	0.000
124	A	136	GLN	0	-0.046	-0.030	18.797	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	137	ASN	0	0.000	0.012	18.509	0.023	0.023	0.000	0.000	0.000	0.000
126	A	138	LYS	1	0.897	0.928	18.031	0.536	0.536	0.000	0.000	0.000	0.000
127	A	139	LEU	0	-0.007	0.007	20.912	0.004	0.004	0.000	0.000	0.000	0.000
128	A	140	GLY	0	0.032	0.016	23.031	0.022	0.022	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.839	-0.900	23.545	-0.071	-0.071	0.000	0.000	0.000	0.000
130	A	142	THR	0	0.026	-0.005	21.443	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	143	ALA	0	0.018	-0.011	19.394	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	144	LEU	0	0.036	0.024	21.398	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	145	HIS	0	0.006	0.024	25.055	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	146	ALA	0	-0.005	0.005	22.662	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	147	ALA	0	0.011	-0.001	24.643	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	148	ALA	0	-0.015	-0.013	26.046	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	149	TRP	0	0.003	0.007	26.148	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	150	LYS	1	0.849	0.951	26.129	0.176	0.176	0.000	0.000	0.000	0.000
139	A	151	GLY	0	0.040	0.021	28.562	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	152	TYR	0	0.012	-0.005	27.372	0.003	0.003	0.000	0.000	0.000	0.000
141	A	153	ALA	0	0.047	0.005	29.145	0.014	0.014	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.781	-0.894	29.512	0.033	0.033	0.000	0.000	0.000	0.000
143	A	155	ILE	0	0.008	0.010	23.852	0.022	0.022	0.000	0.000	0.000	0.000
144	A	156	VAL	0	-0.025	-0.010	25.987	0.025	0.025	0.000	0.000	0.000	0.000
145	A	157	GLN	0	0.000	-0.001	28.152	0.018	0.018	0.000	0.000	0.000	0.000
146	A	158	LEU	0	-0.031	-0.009	24.222	0.024	0.024	0.000	0.000	0.000	0.000
147	A	159	LEU	0	0.001	-0.012	21.407	0.040	0.040	0.000	0.000	0.000	0.000
148	A	160	LEU	0	-0.028	-0.005	24.802	0.033	0.033	0.000	0.000	0.000	0.000
149	A	161	ALA	0	-0.029	-0.015	27.722	0.020	0.020	0.000	0.000	0.000	0.000
150	A	162	LYS	1	0.829	0.934	20.035	-0.490	-0.490	0.000	0.000	0.000	0.000
151	A	163	GLY	0	0.029	0.015	23.853	0.051	0.051	0.000	0.000	0.000	0.000
152	A	164	ALA	0	-0.068	-0.036	23.617	0.010	0.010	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.836	0.880	24.785	-0.259	-0.259	0.000	0.000	0.000	0.000
154	A	166	THR	0	0.028	0.004	27.113	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	167	ASP	-1	-0.851	-0.888	29.390	0.158	0.158	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.005	0.008	24.323	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	169	ARG	1	0.813	0.881	28.516	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	170	ASN	0	-0.011	-0.007	27.155	0.013	0.013	0.000	0.000	0.000	0.000
159	A	171	ILE	0	0.034	0.006	25.279	0.009	0.009	0.000	0.000	0.000	0.000
160	A	172	GLU	-1	-0.881	-0.922	29.098	-0.106	-0.106	0.000	0.000	0.000	0.000
161	A	173	LYS	1	0.905	0.951	31.375	0.037	0.037	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.836	0.927	31.452	0.103	0.103	0.000	0.000	0.000	0.000
163	A	175	LEU	0	-0.015	-0.015	30.595	0.003	0.003	0.000	0.000	0.000	0.000
164	A	176	ALA	0	0.044	0.021	28.133	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	177	PHE	0	0.006	-0.006	29.964	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	178	ASP	-1	-0.813	-0.901	33.675	0.002	0.002	0.000	0.000	0.000	0.000
167	A	179	MET	0	-0.054	-0.023	28.257	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	180	ALA	0	-0.034	-0.010	31.987	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	181	THR	0	-0.034	-0.019	32.153	0.005	0.005	0.000	0.000	0.000	0.000
170	A	182	ASN	0	-0.034	-0.019	33.958	0.009	0.009	0.000	0.000	0.000	0.000
171	A	183	ALA	0	0.052	0.013	36.570	0.008	0.008	0.000	0.000	0.000	0.000
172	A	184	ALA	0	0.011	0.020	36.132	0.009	0.009	0.000	0.000	0.000	0.000
173	A	185	CYS	0	-0.024	0.012	32.386	0.011	0.011	0.000	0.000	0.000	0.000
174	A	186	ALA	0	0.037	0.008	34.010	0.012	0.012	0.000	0.000	0.000	0.000
175	A	187	SER	0	-0.044	-0.040	36.478	0.008	0.008	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.049	-0.009	32.204	0.009	0.009	0.000	0.000	0.000	0.000
177	A	189	LEU	0	-0.020	-0.003	30.059	0.014	0.014	0.000	0.000	0.000	0.000
178	A	190	LYS	1	0.902	0.978	34.140	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:GLN)