FMO DATABASE

FMODB ID: 855QY

Calculation Name: 4RZA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RZA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NAV1

Base Structure: X-ray

Registration Date: 2023-06-21

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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2116553.744192
FMO2-HF: Nuclear repulsion	2041672.035948
FMO2-HF: Total energy	-74881.708244
FMO2-MP2: Total energy	-75097.019578

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:1:MET)

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

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.
-1.05	5.143	0.816	-2.516	-4.493	-0.008

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.020

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	3	ASN	0	0.046	0.040	2.436	-3.071	0.938	0.690	-1.820	-2.879	-0.004
4	A	4	ARG	1	0.931	0.979	3.222	2.084	4.185	0.126	-0.676	-1.551	-0.004
5	A	5	THR	0	-0.014	-0.032	4.388	-0.138	-0.055	0.000	-0.020	-0.063	0.000
6	A	6	VAL	0	-0.012	0.019	7.480	-0.365	-0.365	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.921	0.935	7.515	0.564	0.564	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.859	-0.919	9.878	-0.499	-0.499	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.017	0.016	12.235	0.064	0.064	0.000	0.000	0.000	0.000
10	A	10	HIS	1	0.932	0.967	13.916	0.252	0.252	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.086	-0.048	16.268	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.057	0.029	17.277	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.001	-0.008	18.797	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.007	0.004	20.689	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.010	-0.005	16.039	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.041	0.043	9.036	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.128	0.069	12.742	0.058	0.058	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.030	-0.002	6.789	0.287	0.287	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.147	-0.080	9.313	0.049	0.049	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.046	0.038	13.917	0.028	0.028	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.006	0.020	14.180	0.022	0.022	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.872	-0.941	14.845	0.077	0.077	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.982	0.982	11.367	-0.107	-0.107	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.036	0.003	12.173	0.094	0.094	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.056	0.045	13.914	0.046	0.046	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.901	0.954	9.670	-0.171	-0.171	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.087	-0.043	8.913	0.096	0.096	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.955	0.971	9.992	-0.214	-0.214	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.003	-0.002	10.646	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.064	-0.035	6.461	0.247	0.247	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.963	-0.983	8.316	0.652	0.652	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.089	-0.043	10.485	-0.130	-0.130	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.891	0.911	11.976	-0.110	-0.110	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.050	0.022	13.972	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.011	-0.023	6.167	0.022	0.022	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.901	0.937	8.394	-0.702	-0.702	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.873	-0.915	10.431	0.046	0.046	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.871	-0.936	13.737	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.051	-0.013	11.006	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.010	0.001	7.335	-0.172	-0.172	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.022	-0.011	9.551	0.064	0.064	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.025	0.003	11.384	0.040	0.040	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.041	0.007	12.964	-0.097	-0.097	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.040	0.004	15.300	0.034	0.034	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.878	-0.944	17.754	-0.129	-0.129	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.021	0.001	16.762	0.018	0.018	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.035	-0.020	16.490	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.055	0.017	18.887	0.021	0.021	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.867	-0.932	21.175	-0.087	-0.087	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.880	0.945	17.265	0.086	0.086	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.032	-0.034	20.557	0.017	0.017	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.047	-0.017	22.305	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.977	-0.967	22.501	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.095	-0.028	20.567	0.014	0.014	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.927	0.951	24.332	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.080	-0.058	23.697	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.030	0.030	24.730	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.077	0.020	23.896	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.042	0.030	21.056	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.087	-0.052	18.321	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.021	0.009	21.132	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.044	0.017	22.561	0.015	0.015	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.007	-0.011	23.328	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.008	-0.010	18.463	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.053	-0.011	17.290	0.028	0.028	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.938	0.992	16.852	-0.104	-0.104	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.044	0.020	14.674	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.002	0.003	17.873	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.039	0.011	17.780	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.055	0.039	17.980	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.011	0.020	16.486	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.079	-0.039	13.903	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.051	0.015	13.864	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.024	0.020	16.069	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.038	-0.019	10.132	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.859	0.934	8.650	0.707	0.707	0.000	0.000	0.000	0.000
77	A	77	MET	0	0.018	0.017	12.492	-0.089	-0.089	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.029	-0.010	13.390	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.091	-0.045	6.450	0.400	0.400	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.005	-0.032	10.764	-0.172	-0.172	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.041	0.007	12.631	0.032	0.032	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.002	0.000	15.841	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.867	-0.907	18.512	-0.168	-0.168	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.874	0.901	21.402	0.130	0.130	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.851	-0.940	24.275	-0.124	-0.124	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.142	0.083	20.996	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.071	-0.031	20.547	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.053	-0.038	24.498	0.016	0.016	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.883	-0.943	27.359	-0.095	-0.095	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.066	-0.043	21.450	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.055	-0.016	27.030	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.920	0.945	29.473	0.072	0.072	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.049	0.044	30.197	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.959	-0.986	32.244	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.911	-0.943	33.234	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.041	-0.028	28.903	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.898	0.947	30.032	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.018	0.014	26.008	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.061	0.041	25.222	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.913	0.962	26.015	0.042	0.042	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.073	-0.038	26.760	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.006	0.007	19.548	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.022	0.012	22.794	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.011	0.001	24.553	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.028	0.006	21.432	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.065	0.015	16.850	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.038	0.028	21.582	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.832	0.910	24.484	0.064	0.064	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.082	-0.043	18.878	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.066	-0.053	18.834	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.039	0.040	21.709	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.036	-0.019	25.311	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.015	-0.004	28.258	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.016	0.011	31.256	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.796	-0.887	27.536	-0.106	-0.106	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.034	-0.010	28.250	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.008	-0.004	30.526	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.954	0.986	33.111	0.075	0.075	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.055	-0.046	29.898	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.001	0.000	28.279	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.873	-0.927	32.400	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.031	-0.011	35.030	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.036	-0.015	31.319	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.024	-0.050	35.696	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.079	-0.041	38.116	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.762	-0.846	35.049	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.046	0.012	37.684	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.767	0.872	33.749	0.038	0.038	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.947	0.977	36.325	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.038	-0.022	30.263	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.959	0.973	30.142	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.040	0.024	28.442	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.042	-0.012	24.421	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.045	0.025	26.618	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.920	0.931	22.406	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.014	-0.004	26.734	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.006	0.006	27.214	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.945	-0.960	28.214	0.025	0.025	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.050	-0.043	26.904	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.861	-0.922	31.482	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.071	-0.059	32.900	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	MET	0	0.041	0.047	31.914	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.001	-0.014	35.435	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.031	-0.019	32.715	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.847	-0.933	33.779	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.823	-0.911	35.451	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.004	-0.002	25.732	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.032	-0.029	30.787	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.794	-0.868	32.491	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.939	-0.971	30.770	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.071	-0.033	26.323	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.041	-0.021	29.553	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	HIS	1	0.794	0.895	32.267	0.032	0.032	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.026	0.033	30.551	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.939	-0.968	28.990	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.885	0.935	24.625	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.116	0.066	25.116	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.048	0.001	22.209	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.877	-0.948	21.513	0.047	0.047	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.028	-0.014	18.598	0.011	0.011	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.018	-0.014	21.528	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.006	0.002	22.474	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.012	0.026	22.134	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.972	0.969	24.472	0.060	0.060	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.060	0.036	26.983	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.012	0.016	27.908	0.012	0.012	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.971	0.966	29.693	0.049	0.049	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.899	0.949	32.301	0.064	0.064	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.057	0.009	31.713	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.050	-0.027	27.199	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.028	0.029	27.218	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.960	-0.998	21.683	-0.185	-0.185	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.913	-0.960	21.756	-0.212	-0.212	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.027	-0.029	23.678	0.012	0.012	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.934	-0.958	24.841	-0.130	-0.130	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.046	-0.009	23.612	0.012	0.012	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.011	0.006	27.473	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.931	-0.969	30.932	-0.084	-0.084	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.074	-0.012	32.532	0.007	0.007	0.000	0.000	0.000	0.000

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