FMO DATABASE

FMODB ID: G5G21

Calculation Name: 4AE7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AE7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N1Q8

Base Structure: X-ray

Registration Date: 2023-09-23

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2042922.109808
FMO2-HF: Nuclear repulsion	1968142.564651
FMO2-HF: Total energy	-74779.545158
FMO2-MP2: Total energy	-74993.946617

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:52:LEU)

Summations of interaction energy for fragment #1(A:52:LEU)

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.
-7.668	-4.501	0.857	-1.209	-2.816	-0.005

Interaction energy analysis for fragmet #1(A:52:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.013

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	54	ASP	-1	-0.726	-0.851	3.422	0.258	1.549	0.031	-0.331	-0.991	0.003
4	A	55	TYR	0	-0.041	-0.054	5.711	-0.118	-0.118	0.000	0.000	0.000	0.000
5	A	56	ALA	0	-0.016	0.014	8.893	-0.003	-0.003	0.000	0.000	0.000	0.000
6	A	57	LEU	0	-0.030	-0.012	8.977	-0.154	-0.154	0.000	0.000	0.000	0.000
7	A	58	PRO	0	0.020	0.010	12.267	0.070	0.070	0.000	0.000	0.000	0.000
8	A	59	ASN	0	-0.010	0.009	13.134	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	60	ALA	0	0.011	0.001	15.244	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	61	SER	0	-0.013	-0.003	17.180	0.010	0.010	0.000	0.000	0.000	0.000
11	A	62	TRP	0	-0.057	-0.020	14.577	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	63	CYS	0	0.020	0.025	20.234	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	64	SER	0	0.040	-0.008	23.550	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	65	ASP	-1	-0.824	-0.913	25.585	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	66	MET	0	-0.044	-0.015	17.731	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	67	LEU	0	0.009	0.005	19.799	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	68	SER	0	-0.035	-0.010	21.978	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	69	LEU	0	0.034	0.010	23.185	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	70	TYR	0	0.021	-0.002	14.626	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	71	GLN	0	0.012	-0.002	19.926	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	72	GLU	-1	-0.909	-0.942	21.738	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	73	PHE	0	0.010	-0.020	19.742	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	74	LEU	0	-0.014	-0.002	15.721	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	75	GLU	-1	-0.905	-0.913	19.406	-0.188	-0.188	0.000	0.000	0.000	0.000
25	A	76	LYS	1	0.914	0.967	22.173	0.068	0.068	0.000	0.000	0.000	0.000
26	A	77	THR	0	-0.126	-0.109	16.974	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	78	LYS	1	0.890	0.960	19.003	0.245	0.245	0.000	0.000	0.000	0.000
28	A	79	SER	0	0.004	0.006	22.093	0.007	0.007	0.000	0.000	0.000	0.000
29	A	80	SER	0	-0.052	-0.025	23.882	0.016	0.016	0.000	0.000	0.000	0.000
30	A	81	GLY	0	0.009	0.011	22.372	0.014	0.014	0.000	0.000	0.000	0.000
31	A	82	TRP	0	-0.012	-0.003	19.836	0.003	0.003	0.000	0.000	0.000	0.000
32	A	83	ILE	0	0.002	0.005	14.770	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	84	LYS	1	0.779	0.872	9.515	0.439	0.439	0.000	0.000	0.000	0.000
34	A	85	LEU	0	-0.020	-0.003	11.445	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	86	PRO	0	-0.007	0.016	5.977	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	87	SER	0	0.002	0.007	7.434	0.277	0.277	0.000	0.000	0.000	0.000
37	A	88	PHE	0	0.028	0.009	2.791	-1.344	0.136	0.828	-0.847	-1.461	-0.008
38	A	89	LYS	1	1.026	1.001	4.165	-4.579	-4.318	-0.001	-0.017	-0.244	0.000
39	A	90	SER	0	0.023	0.006	7.038	-0.669	-0.669	0.000	0.000	0.000	0.000
40	A	91	ASN	0	0.113	0.045	7.909	0.381	0.381	0.000	0.000	0.000	0.000
41	A	92	ARG	1	0.966	0.995	9.257	-1.098	-1.098	0.000	0.000	0.000	0.000
42	A	93	ASP	-1	-0.901	-0.949	7.326	1.234	1.234	0.000	0.000	0.000	0.000
43	A	94	HIS	1	0.792	0.888	3.961	-2.625	-2.490	-0.001	-0.014	-0.120	0.000
44	A	95	ILE	0	0.036	0.023	8.997	-0.080	-0.080	0.000	0.000	0.000	0.000
45	A	96	ARG	1	0.948	0.966	12.743	0.065	0.065	0.000	0.000	0.000	0.000
46	A	97	GLY	0	0.038	0.020	13.988	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	98	LEU	0	-0.004	0.022	15.906	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	99	LYS	1	1.004	1.006	17.683	-0.112	-0.112	0.000	0.000	0.000	0.000
49	A	100	LEU	0	-0.040	-0.022	17.687	0.001	0.001	0.000	0.000	0.000	0.000
50	A	101	PRO	0	0.009	0.011	21.683	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	112	ASP	-1	-0.851	-0.938	10.784	1.036	1.036	0.000	0.000	0.000	0.000
52	A	113	CYS	0	-0.110	-0.043	11.797	-0.135	-0.135	0.000	0.000	0.000	0.000
53	A	114	ARG	1	0.876	0.930	10.277	-0.676	-0.676	0.000	0.000	0.000	0.000
54	A	115	ILE	0	-0.022	-0.005	10.662	-0.150	-0.150	0.000	0.000	0.000	0.000
55	A	116	PHE	0	0.067	0.033	12.884	0.009	0.009	0.000	0.000	0.000	0.000
56	A	117	THR	0	0.073	0.032	14.496	0.032	0.032	0.000	0.000	0.000	0.000
57	A	118	ARG	1	0.834	0.913	10.010	-0.625	-0.625	0.000	0.000	0.000	0.000
58	A	119	CYS	0	-0.031	-0.012	11.972	0.097	0.097	0.000	0.000	0.000	0.000
59	A	120	ILE	0	0.017	0.025	14.521	0.008	0.008	0.000	0.000	0.000	0.000
60	A	121	GLN	0	-0.048	-0.044	8.488	0.286	0.286	0.000	0.000	0.000	0.000
61	A	122	VAL	0	-0.019	0.001	12.334	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	123	GLU	-1	-0.878	-0.945	14.067	0.076	0.076	0.000	0.000	0.000	0.000
63	A	124	GLY	0	0.019	-0.013	15.420	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	125	GLN	0	0.006	0.012	18.176	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	126	GLY	0	0.032	0.005	17.512	0.000	0.000	0.000	0.000	0.000	0.000
66	A	127	PHE	0	-0.037	-0.018	16.114	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	128	GLU	-1	-0.788	-0.860	15.322	0.295	0.295	0.000	0.000	0.000	0.000
68	A	129	TYR	0	-0.005	-0.037	12.722	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	130	VAL	0	-0.006	-0.003	13.345	0.017	0.017	0.000	0.000	0.000	0.000
70	A	131	ILE	0	0.017	0.020	13.900	0.005	0.005	0.000	0.000	0.000	0.000
71	A	132	PHE	0	0.003	0.004	14.706	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	133	PHE	0	0.062	0.010	16.903	0.033	0.033	0.000	0.000	0.000	0.000
73	A	134	GLN	0	0.037	0.018	18.536	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	135	PRO	0	0.035	0.002	19.192	0.018	0.018	0.000	0.000	0.000	0.000
75	A	136	THR	0	-0.040	-0.015	21.778	0.007	0.007	0.000	0.000	0.000	0.000
76	A	137	GLN	0	-0.027	-0.026	25.139	0.012	0.012	0.000	0.000	0.000	0.000
77	A	138	LYS	1	0.889	0.956	23.347	0.011	0.011	0.000	0.000	0.000	0.000
78	A	139	LYS	1	0.926	0.978	23.449	0.006	0.006	0.000	0.000	0.000	0.000
79	A	140	SER	0	-0.053	-0.044	19.282	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	141	VAL	0	0.021	0.021	20.093	0.006	0.006	0.000	0.000	0.000	0.000
81	A	142	CYS	0	-0.056	-0.012	18.549	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	143	LEU	0	-0.034	-0.007	18.530	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	144	PHE	0	0.067	0.000	18.438	0.022	0.022	0.000	0.000	0.000	0.000
84	A	145	GLN	0	0.081	0.040	19.849	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	146	PRO	0	-0.065	-0.022	20.714	0.026	0.026	0.000	0.000	0.000	0.000
86	A	147	GLY	0	0.124	0.067	21.206	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	148	SER	0	0.035	0.008	22.417	0.009	0.009	0.000	0.000	0.000	0.000
88	A	149	TYR	0	-0.083	-0.040	20.015	0.010	0.010	0.000	0.000	0.000	0.000
89	A	150	LEU	0	-0.087	-0.041	19.974	0.020	0.020	0.000	0.000	0.000	0.000
90	A	151	GLU	-1	-0.807	-0.900	24.017	0.115	0.115	0.000	0.000	0.000	0.000
91	A	152	GLY	0	-0.028	-0.028	27.748	0.011	0.011	0.000	0.000	0.000	0.000
92	A	153	PRO	0	-0.082	-0.015	30.701	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	154	PRO	0	0.043	-0.007	32.415	0.003	0.003	0.000	0.000	0.000	0.000
94	A	155	GLY	0	0.023	0.026	31.421	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	156	PHE	0	-0.031	-0.023	30.543	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	157	ALA	0	0.027	0.017	26.215	0.010	0.010	0.000	0.000	0.000	0.000
97	A	158	HIS	0	0.035	0.023	26.787	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	159	GLY	0	0.036	0.019	27.399	0.006	0.006	0.000	0.000	0.000	0.000
99	A	160	GLY	0	0.001	-0.019	27.087	0.002	0.002	0.000	0.000	0.000	0.000
100	A	161	SER	0	-0.041	-0.023	22.983	0.019	0.019	0.000	0.000	0.000	0.000
101	A	162	LEU	0	0.051	0.020	22.761	0.013	0.013	0.000	0.000	0.000	0.000
102	A	163	ALA	0	-0.003	-0.008	24.087	0.001	0.001	0.000	0.000	0.000	0.000
103	A	164	ALA	0	0.007	0.007	20.591	0.005	0.005	0.000	0.000	0.000	0.000
104	A	165	MET	0	-0.008	0.008	16.129	0.023	0.023	0.000	0.000	0.000	0.000
105	A	166	MET	0	-0.033	-0.006	19.925	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	167	ASP	-1	-0.832	-0.895	21.339	0.246	0.246	0.000	0.000	0.000	0.000
107	A	168	GLU	-1	-0.812	-0.892	13.778	0.516	0.516	0.000	0.000	0.000	0.000
108	A	169	THR	0	-0.018	-0.029	17.144	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	170	PHE	0	-0.017	-0.002	18.606	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	171	SER	0	0.007	0.015	17.529	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	172	LYS	1	0.820	0.892	11.222	-0.543	-0.543	0.000	0.000	0.000	0.000
112	A	173	THR	0	-0.001	-0.003	16.135	-0.046	-0.046	0.000	0.000	0.000	0.000
113	A	174	ALA	0	0.022	0.002	19.121	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	175	PHE	0	-0.013	0.010	14.472	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	176	LEU	0	-0.012	-0.013	14.089	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	177	ALA	0	-0.046	-0.017	17.998	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	178	GLY	0	-0.002	-0.009	21.534	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	179	GLU	-1	-0.886	-0.920	19.479	0.059	0.059	0.000	0.000	0.000	0.000
119	A	180	GLY	0	0.010	0.000	20.967	0.009	0.009	0.000	0.000	0.000	0.000
120	A	181	LEU	0	-0.054	-0.039	16.671	0.022	0.022	0.000	0.000	0.000	0.000
121	A	182	PHE	0	-0.003	0.002	20.522	0.020	0.020	0.000	0.000	0.000	0.000
122	A	183	THR	0	0.013	-0.005	22.934	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	184	LEU	0	-0.040	-0.018	24.733	0.000	0.000	0.000	0.000	0.000	0.000
124	A	185	SER	0	-0.044	-0.033	28.250	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	186	LEU	0	0.055	0.027	25.350	0.000	0.000	0.000	0.000	0.000	0.000
126	A	187	ASN	0	-0.038	-0.012	28.853	0.000	0.000	0.000	0.000	0.000	0.000
127	A	188	ILE	0	0.037	0.008	27.503	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	189	ARG	1	0.887	0.956	31.567	-0.078	-0.078	0.000	0.000	0.000	0.000
129	A	190	PHE	0	0.053	0.008	29.322	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	191	LYS	1	0.824	0.909	33.864	-0.066	-0.066	0.000	0.000	0.000	0.000
131	A	192	ASN	0	0.004	0.000	34.080	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	193	LEU	0	0.016	0.019	32.720	0.006	0.006	0.000	0.000	0.000	0.000
133	A	194	ILE	0	0.018	0.004	26.591	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	195	PRO	0	-0.004	0.009	29.961	0.009	0.009	0.000	0.000	0.000	0.000
135	A	196	VAL	0	0.011	0.016	25.579	0.003	0.003	0.000	0.000	0.000	0.000
136	A	197	ASP	-1	-0.903	-0.952	24.238	0.105	0.105	0.000	0.000	0.000	0.000
137	A	198	SER	0	-0.096	-0.043	25.485	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	199	LEU	0	-0.011	-0.023	22.629	0.011	0.011	0.000	0.000	0.000	0.000
139	A	200	VAL	0	-0.040	-0.019	23.950	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	201	VAL	0	-0.003	-0.011	23.329	0.003	0.003	0.000	0.000	0.000	0.000
141	A	202	MET	0	-0.055	-0.029	22.080	0.008	0.008	0.000	0.000	0.000	0.000
142	A	203	ASP	-1	-0.800	-0.871	23.110	0.020	0.020	0.000	0.000	0.000	0.000
143	A	204	VAL	0	0.003	-0.015	22.413	0.010	0.010	0.000	0.000	0.000	0.000
144	A	205	GLU	-1	-0.933	-0.969	24.630	0.011	0.011	0.000	0.000	0.000	0.000
145	A	206	VAL	0	-0.003	-0.015	24.351	0.012	0.012	0.000	0.000	0.000	0.000
146	A	207	ASP	-1	-0.874	-0.922	27.010	0.039	0.039	0.000	0.000	0.000	0.000
147	A	208	LYS	1	0.879	0.933	30.132	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	209	ILE	0	-0.010	-0.011	26.496	0.008	0.008	0.000	0.000	0.000	0.000
149	A	210	GLU	-1	-0.883	-0.944	30.296	0.039	0.039	0.000	0.000	0.000	0.000
150	A	211	ASP	-1	-0.917	-0.952	32.463	0.056	0.056	0.000	0.000	0.000	0.000
151	A	212	GLN	0	0.005	-0.001	29.280	0.011	0.011	0.000	0.000	0.000	0.000
152	A	213	LYS	1	0.878	0.949	28.410	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	214	LEU	0	-0.013	0.008	23.644	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	215	TYR	0	-0.046	-0.023	27.510	0.014	0.014	0.000	0.000	0.000	0.000
155	A	216	MET	0	-0.003	0.013	23.057	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	217	SER	0	-0.003	0.001	27.629	0.007	0.007	0.000	0.000	0.000	0.000
157	A	218	CYS	0	-0.006	-0.003	25.320	0.002	0.002	0.000	0.000	0.000	0.000
158	A	219	ILE	0	-0.056	-0.021	27.594	0.001	0.001	0.000	0.000	0.000	0.000
159	A	220	ALA	0	0.033	0.021	26.655	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	221	HIS	1	0.796	0.858	27.833	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	222	SER	0	0.089	0.043	28.146	0.003	0.003	0.000	0.000	0.000	0.000
162	A	223	ARG	1	0.916	0.960	27.556	0.024	0.024	0.000	0.000	0.000	0.000
163	A	224	ASP	-1	-0.836	-0.912	29.332	0.014	0.014	0.000	0.000	0.000	0.000
164	A	225	GLN	0	-0.088	-0.054	31.694	0.002	0.002	0.000	0.000	0.000	0.000
165	A	226	GLN	0	-0.002	0.009	33.564	0.004	0.004	0.000	0.000	0.000	0.000
166	A	227	THR	0	-0.005	0.012	33.344	0.003	0.003	0.000	0.000	0.000	0.000
167	A	228	VAL	0	-0.016	-0.005	32.589	0.001	0.001	0.000	0.000	0.000	0.000
168	A	229	TYR	0	0.043	0.012	28.934	0.001	0.001	0.000	0.000	0.000	0.000
169	A	230	ALA	0	0.005	-0.002	29.504	0.005	0.005	0.000	0.000	0.000	0.000
170	A	231	LYS	1	0.926	0.971	30.628	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	232	SER	0	-0.011	-0.032	27.087	0.001	0.001	0.000	0.000	0.000	0.000
172	A	233	SER	0	0.017	0.005	29.495	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	234	GLY	0	0.018	0.017	26.737	0.010	0.010	0.000	0.000	0.000	0.000
174	A	235	VAL	0	-0.043	-0.005	27.804	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	236	PHE	0	0.029	0.011	21.123	0.006	0.006	0.000	0.000	0.000	0.000
176	A	237	LEU	0	-0.003	-0.003	25.525	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	238	GLN	0	-0.036	-0.031	24.320	0.011	0.011	0.000	0.000	0.000	0.000
178	A	239	LEU	0	-0.051	-0.026	19.121	0.009	0.009	0.000	0.000	0.000	0.000
179	A	240	GLN	0	0.017	0.012	23.723	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	241	LEU	0	-0.014	0.000	23.093	0.008	0.008	0.000	0.000	0.000	0.000
181	A	242	GLU	-1	-0.966	-0.990	25.032	0.101	0.101	0.000	0.000	0.000	0.000
182	A	243	GLU	-1	-0.977	-0.979	25.804	0.023	0.023	0.000	0.000	0.000	0.000
183	A	244	GLU	-1	-0.954	-0.973	25.013	0.108	0.108	0.000	0.000	0.000	0.000
184	A	245	SER	0	-0.038	-0.025	28.099	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	246	PRO	0	-0.020	-0.007	26.966	0.006	0.006	0.000	0.000	0.000	0.000
186	A	247	GLN	0	0.009	0.004	22.477	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:52:LEU)