FMO DATABASE

FMODB ID: 1649Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1757403.31464
FMO2-HF: Nuclear repulsion	1687651.014513
FMO2-HF: Total energy	-69752.300127
FMO2-MP2: Total energy	-69955.62041

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.
-41.793	-36.688	10.211	-7.353	-7.961	-0.001

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 : -0.036 / q_NPA : -0.046

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	0.930	0.969	2.308	-6.912	-3.320	1.848	-2.437	-3.003	-0.025
4	A	16	VAL	0	0.014	0.001	4.998	1.722	1.722	0.000	0.000	0.000	0.000
5	A	17	PHE	0	0.024	0.006	7.386	-0.124	-0.124	0.000	0.000	0.000	0.000
6	A	18	ARG	1	0.807	0.878	11.062	1.522	1.522	0.000	0.000	0.000	0.000
7	A	19	ALA	0	0.013	0.021	14.407	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.020	-0.010	17.492	0.068	0.068	0.000	0.000	0.000	0.000
9	A	21	TYR	0	0.004	-0.007	20.221	0.101	0.101	0.000	0.000	0.000	0.000
10	A	22	THR	0	0.019	0.006	21.632	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	23	PHE	0	-0.085	-0.023	21.371	0.005	0.005	0.000	0.000	0.000	0.000
12	A	24	GLU	-1	-0.864	-0.921	23.239	-0.325	-0.325	0.000	0.000	0.000	0.000
13	A	25	PRO	0	-0.064	-0.002	23.838	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	26	ARG	1	0.791	0.857	23.133	0.447	0.447	0.000	0.000	0.000	0.000
15	A	27	THR	0	-0.029	-0.016	24.393	0.029	0.029	0.000	0.000	0.000	0.000
16	A	28	PRO	0	0.005	-0.008	25.010	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	29	ASP	-1	-0.909	-0.950	21.422	-0.110	-0.110	0.000	0.000	0.000	0.000
18	A	30	GLU	-1	-0.768	-0.863	20.240	-0.462	-0.462	0.000	0.000	0.000	0.000
19	A	31	LEU	0	-0.032	-0.012	16.476	0.039	0.039	0.000	0.000	0.000	0.000
20	A	32	TYR	0	-0.071	-0.069	20.490	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	33	ILE	0	-0.034	-0.008	16.832	0.005	0.005	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.838	-0.914	20.411	-0.390	-0.390	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.973	-0.993	20.247	-0.727	-0.727	0.000	0.000	0.000	0.000
24	A	36	GLY	0	0.043	0.021	18.978	0.045	0.045	0.000	0.000	0.000	0.000
25	A	37	ASP	-1	-0.845	-0.897	17.264	-0.663	-0.663	0.000	0.000	0.000	0.000
26	A	38	ILE	0	-0.056	-0.031	11.143	-0.178	-0.178	0.000	0.000	0.000	0.000
27	A	39	ILE	0	-0.023	-0.003	12.137	0.210	0.210	0.000	0.000	0.000	0.000
28	A	40	TYR	0	-0.055	-0.061	7.299	-0.799	-0.799	0.000	0.000	0.000	0.000
29	A	41	ILE	0	0.040	0.015	7.883	0.745	0.745	0.000	0.000	0.000	0.000
30	A	42	THR	0	-0.021	-0.024	4.356	-1.468	-1.361	-0.001	-0.028	-0.077	0.000
31	A	43	ASP	-1	-0.895	-0.925	4.185	-1.998	-1.854	-0.001	-0.041	-0.102	0.000
32	A	44	MET	0	-0.039	-0.020	6.914	-0.381	-0.381	0.000	0.000	0.000	0.000
33	A	45	SER	0	-0.072	-0.049	9.226	0.128	0.128	0.000	0.000	0.000	0.000
34	A	46	ASP	-1	-0.869	-0.920	11.008	-0.360	-0.360	0.000	0.000	0.000	0.000
35	A	47	THR	0	-0.034	-0.015	14.078	-0.127	-0.127	0.000	0.000	0.000	0.000
36	A	48	ASN	0	-0.016	-0.014	16.964	-0.082	-0.082	0.000	0.000	0.000	0.000
37	A	49	TRP	0	0.003	0.015	16.579	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	50	TRP	0	0.024	0.000	11.341	-0.178	-0.178	0.000	0.000	0.000	0.000
39	A	51	LYS	1	0.971	0.991	10.935	-0.320	-0.320	0.000	0.000	0.000	0.000
40	A	52	GLY	0	0.024	0.008	10.405	-0.225	-0.225	0.000	0.000	0.000	0.000
41	A	53	THR	0	-0.026	-0.018	11.882	0.293	0.293	0.000	0.000	0.000	0.000
42	A	54	SER	0	0.030	-0.003	12.777	-0.249	-0.249	0.000	0.000	0.000	0.000
43	A	55	LYS	1	0.844	0.911	15.371	0.635	0.635	0.000	0.000	0.000	0.000
44	A	56	GLY	0	-0.006	0.003	16.051	0.081	0.081	0.000	0.000	0.000	0.000
45	A	57	ARG	1	0.916	0.966	17.273	0.255	0.255	0.000	0.000	0.000	0.000
46	A	58	THR	0	-0.022	-0.033	13.470	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	59	GLY	0	0.026	0.010	15.447	0.079	0.079	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.028	-0.006	15.277	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	61	ILE	0	0.017	0.002	14.236	0.007	0.007	0.000	0.000	0.000	0.000
50	A	62	PRO	0	0.016	0.016	16.242	-0.057	-0.057	0.000	0.000	0.000	0.000
51	A	63	SER	0	0.003	-0.015	15.410	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	64	ASN	0	-0.031	-0.031	16.466	-0.098	-0.098	0.000	0.000	0.000	0.000
53	A	65	TYR	0	-0.023	-0.013	17.539	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	66	VAL	0	-0.016	-0.006	12.894	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	67	ALA	0	-0.052	-0.022	15.891	-0.114	-0.114	0.000	0.000	0.000	0.000
56	A	68	GLU	-1	-0.903	-0.946	17.151	-0.686	-0.686	0.000	0.000	0.000	0.000
57	A	69	GLN	0	-0.044	-0.030	19.229	0.075	0.075	0.000	0.000	0.000	0.000
58	A	70	ALA	0	0.009	0.018	14.857	0.020	0.020	0.000	0.000	0.000	0.000
59	A	71	GLU	-1	-0.836	-0.883	14.714	-1.383	-1.383	0.000	0.000	0.000	0.000
60	A	72	SER	0	-0.001	-0.012	9.726	-0.077	-0.077	0.000	0.000	0.000	0.000
61	A	73	ILE	0	-0.033	-0.020	9.188	0.309	0.309	0.000	0.000	0.000	0.000
62	A	74	ASP	-1	-0.873	-0.928	7.518	-3.808	-3.808	0.000	0.000	0.000	0.000
63	A	75	ASN	0	-0.067	-0.053	6.776	-0.744	-0.744	0.000	0.000	0.000	0.000
64	A	76	PRO	0	0.064	0.038	6.465	0.707	0.707	0.000	0.000	0.000	0.000
65	A	77	LEU	0	0.056	0.033	7.918	0.474	0.474	0.000	0.000	0.000	0.000
66	A	78	HIS	0	-0.055	-0.041	8.974	0.096	0.096	0.000	0.000	0.000	0.000
67	A	79	GLU	-1	-0.791	-0.870	11.977	-1.171	-1.171	0.000	0.000	0.000	0.000
68	A	80	ALA	0	0.022	0.013	12.816	0.191	0.191	0.000	0.000	0.000	0.000
69	A	81	ALA	0	0.008	-0.002	13.832	0.146	0.146	0.000	0.000	0.000	0.000
70	A	82	LYS	1	0.912	0.964	15.683	0.662	0.662	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.835	0.922	16.649	0.894	0.894	0.000	0.000	0.000	0.000
72	A	84	GLY	0	0.036	0.036	18.699	0.036	0.036	0.000	0.000	0.000	0.000
73	A	85	ASN	0	-0.008	-0.004	16.826	0.100	0.100	0.000	0.000	0.000	0.000
74	A	86	LEU	0	0.049	0.009	16.405	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	87	SER	0	0.010	-0.002	16.549	0.055	0.055	0.000	0.000	0.000	0.000
76	A	88	TRP	0	-0.010	-0.004	11.076	0.121	0.121	0.000	0.000	0.000	0.000
77	A	89	LEU	0	0.017	0.006	12.275	-0.108	-0.108	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.893	0.908	11.684	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	91	GLU	-1	-0.771	-0.846	11.968	-0.644	-0.644	0.000	0.000	0.000	0.000
80	A	92	CYS	0	-0.047	-0.019	7.971	-0.157	-0.157	0.000	0.000	0.000	0.000
81	A	93	LEU	0	-0.061	-0.035	7.502	0.081	0.081	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.909	-0.947	9.020	0.979	0.979	0.000	0.000	0.000	0.000
83	A	95	ASN	0	-0.111	-0.057	7.540	0.435	0.435	0.000	0.000	0.000	0.000
84	A	96	ARG	1	0.912	0.961	1.964	-31.841	-31.443	8.351	-4.610	-4.139	0.025
85	A	97	VAL	0	-0.015	0.000	3.106	1.360	2.021	0.015	-0.218	-0.458	-0.001
86	A	98	GLY	0	-0.014	-0.005	3.699	1.533	1.736	-0.001	-0.019	-0.182	0.000
87	A	99	VAL	0	0.040	0.003	5.726	-1.042	-1.042	0.000	0.000	0.000	0.000
88	A	100	ASN	0	-0.017	-0.013	9.007	-0.526	-0.526	0.000	0.000	0.000	0.000
89	A	101	GLY	0	-0.009	0.011	7.258	0.042	0.042	0.000	0.000	0.000	0.000
90	A	102	LEU	0	-0.029	-0.022	8.095	-0.183	-0.183	0.000	0.000	0.000	0.000
91	A	103	ASP	-1	-0.743	-0.867	10.104	-1.067	-1.067	0.000	0.000	0.000	0.000
92	A	104	LYS	1	0.906	0.920	11.124	2.184	2.184	0.000	0.000	0.000	0.000
93	A	105	ALA	0	-0.075	-0.031	14.115	0.122	0.122	0.000	0.000	0.000	0.000
94	A	106	GLY	0	0.048	0.029	14.925	0.106	0.106	0.000	0.000	0.000	0.000
95	A	107	SER	0	0.018	0.014	15.235	0.181	0.181	0.000	0.000	0.000	0.000
96	A	108	THR	0	0.086	0.043	12.443	-0.153	-0.153	0.000	0.000	0.000	0.000
97	A	109	ALA	0	0.058	0.016	11.228	-0.076	-0.076	0.000	0.000	0.000	0.000
98	A	110	LEU	0	0.040	0.020	13.195	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	111	TYR	0	0.006	0.001	16.220	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	112	TRP	0	-0.011	-0.023	14.640	0.029	0.029	0.000	0.000	0.000	0.000
101	A	113	ALA	0	0.017	0.024	17.185	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	114	CYS	0	-0.065	-0.025	18.850	0.030	0.030	0.000	0.000	0.000	0.000
103	A	115	HIS	0	-0.014	-0.008	21.077	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	116	GLY	0	0.004	-0.002	21.698	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	117	GLY	0	-0.071	-0.031	23.221	0.006	0.006	0.000	0.000	0.000	0.000
106	A	118	HIS	0	0.005	0.004	20.303	0.047	0.047	0.000	0.000	0.000	0.000
107	A	119	LYS	1	0.882	0.917	21.445	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.816	-0.912	21.426	-0.115	-0.115	0.000	0.000	0.000	0.000
109	A	121	ILE	0	-0.026	-0.004	16.153	0.038	0.038	0.000	0.000	0.000	0.000
110	A	122	VAL	0	-0.024	-0.011	17.816	0.056	0.056	0.000	0.000	0.000	0.000
111	A	123	GLU	-1	-0.866	-0.942	19.288	0.159	0.159	0.000	0.000	0.000	0.000
112	A	124	MET	0	0.047	0.064	15.178	0.047	0.047	0.000	0.000	0.000	0.000
113	A	125	LEU	0	0.004	0.006	12.974	0.105	0.105	0.000	0.000	0.000	0.000
114	A	126	PHE	0	-0.001	-0.016	15.820	0.133	0.133	0.000	0.000	0.000	0.000
115	A	127	THR	0	-0.052	-0.028	16.874	0.072	0.072	0.000	0.000	0.000	0.000
116	A	128	GLN	0	-0.032	-0.017	12.205	0.259	0.259	0.000	0.000	0.000	0.000
117	A	129	PRO	0	-0.003	-0.001	12.565	-0.086	-0.086	0.000	0.000	0.000	0.000
118	A	130	ASN	0	-0.040	-0.034	13.786	0.067	0.067	0.000	0.000	0.000	0.000
119	A	131	ILE	0	0.014	0.031	14.180	0.062	0.062	0.000	0.000	0.000	0.000
120	A	132	GLU	-1	-0.844	-0.924	14.584	0.506	0.506	0.000	0.000	0.000	0.000
121	A	133	LEU	0	-0.052	-0.026	16.376	-0.103	-0.103	0.000	0.000	0.000	0.000
122	A	134	ASN	0	-0.075	-0.053	19.336	-0.125	-0.125	0.000	0.000	0.000	0.000
123	A	135	GLN	0	-0.007	0.000	15.499	0.070	0.070	0.000	0.000	0.000	0.000
124	A	136	GLN	0	-0.064	-0.036	18.493	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	137	ASN	0	-0.013	-0.001	18.635	0.027	0.027	0.000	0.000	0.000	0.000
126	A	138	LYS	1	0.961	0.973	18.822	0.482	0.482	0.000	0.000	0.000	0.000
127	A	139	LEU	0	-0.014	-0.002	21.137	0.016	0.016	0.000	0.000	0.000	0.000
128	A	140	GLY	0	0.032	0.017	23.049	0.022	0.022	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.855	-0.905	23.092	-0.088	-0.088	0.000	0.000	0.000	0.000
130	A	142	THR	0	0.046	-0.004	21.217	0.000	0.000	0.000	0.000	0.000	0.000
131	A	143	ALA	0	0.016	-0.020	19.354	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	144	LEU	0	0.042	0.023	21.337	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	145	HIS	0	0.001	0.026	24.877	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	146	ALA	0	0.007	0.010	22.838	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	147	ALA	0	0.013	0.008	24.625	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	148	ALA	0	-0.010	-0.011	26.097	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	149	TRP	0	-0.005	0.003	26.100	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	150	LYS	1	0.883	0.968	26.353	0.173	0.173	0.000	0.000	0.000	0.000
139	A	151	GLY	0	0.021	0.013	28.682	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	152	TYR	0	-0.006	-0.009	27.673	0.004	0.004	0.000	0.000	0.000	0.000
141	A	153	ALA	0	0.064	0.009	29.394	0.010	0.010	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.786	-0.896	29.723	0.020	0.020	0.000	0.000	0.000	0.000
143	A	155	ILE	0	0.015	0.014	24.070	0.020	0.020	0.000	0.000	0.000	0.000
144	A	156	VAL	0	-0.015	-0.004	26.054	0.022	0.022	0.000	0.000	0.000	0.000
145	A	157	GLN	0	0.006	0.001	28.008	0.016	0.016	0.000	0.000	0.000	0.000
146	A	158	LEU	0	-0.033	-0.008	24.444	0.024	0.024	0.000	0.000	0.000	0.000
147	A	159	LEU	0	0.012	-0.008	21.345	0.039	0.039	0.000	0.000	0.000	0.000
148	A	160	LEU	0	-0.021	-0.009	24.698	0.032	0.032	0.000	0.000	0.000	0.000
149	A	161	ALA	0	-0.029	-0.008	27.622	0.021	0.021	0.000	0.000	0.000	0.000
150	A	162	LYS	1	0.832	0.934	20.237	-0.447	-0.447	0.000	0.000	0.000	0.000
151	A	163	GLY	0	0.031	0.011	23.777	0.050	0.050	0.000	0.000	0.000	0.000
152	A	164	ALA	0	-0.081	-0.032	23.859	0.008	0.008	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.853	0.890	24.850	-0.246	-0.246	0.000	0.000	0.000	0.000
154	A	166	THR	0	0.015	-0.006	26.941	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	167	ASP	-1	-0.842	-0.881	29.185	0.156	0.156	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.003	0.012	24.270	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	ARG	1	0.841	0.899	28.304	-0.042	-0.042	0.000	0.000	0.000	0.000
158	A	170	ASN	0	-0.004	0.001	27.032	0.015	0.015	0.000	0.000	0.000	0.000
159	A	171	ILE	0	0.034	0.001	25.617	0.008	0.008	0.000	0.000	0.000	0.000
160	A	172	GLU	-1	-0.859	-0.915	29.262	-0.107	-0.107	0.000	0.000	0.000	0.000
161	A	173	LYS	1	0.873	0.936	31.578	0.034	0.034	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.850	0.941	31.348	0.103	0.103	0.000	0.000	0.000	0.000
163	A	175	LEU	0	-0.014	-0.014	30.399	0.003	0.003	0.000	0.000	0.000	0.000
164	A	176	ALA	0	0.043	0.012	27.988	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	177	PHE	0	-0.008	-0.014	29.785	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	178	ASP	-1	-0.819	-0.914	33.388	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	179	MET	0	-0.064	-0.018	28.180	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	180	ALA	0	-0.040	-0.010	32.029	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	181	THR	0	-0.006	0.004	32.502	0.004	0.004	0.000	0.000	0.000	0.000
170	A	182	ASN	0	-0.032	-0.024	34.062	0.009	0.009	0.000	0.000	0.000	0.000
171	A	183	ALA	0	0.055	0.007	36.652	0.007	0.007	0.000	0.000	0.000	0.000
172	A	184	ALA	0	0.003	0.018	36.096	0.009	0.009	0.000	0.000	0.000	0.000
173	A	185	CYS	0	-0.015	0.003	32.427	0.011	0.011	0.000	0.000	0.000	0.000
174	A	186	ALA	0	0.030	0.010	34.072	0.012	0.012	0.000	0.000	0.000	0.000
175	A	187	SER	0	-0.023	-0.024	36.465	0.008	0.008	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.075	-0.025	32.231	0.009	0.009	0.000	0.000	0.000	0.000
177	A	189	LEU	0	-0.016	0.000	30.060	0.013	0.013	0.000	0.000	0.000	0.000
178	A	190	LYS	1	0.902	0.980	34.136	-0.023	-0.023	0.000	0.000	0.000	0.000

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