FMO DATABASE

FMODB ID: JQRG9

Calculation Name: 2D7J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D7J

Chain ID: A

ChEMBL ID:

UniProt ID: O59071

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	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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2221317.560638
FMO2-HF: Nuclear repulsion	2145864.08118
FMO2-HF: Total energy	-75453.479459
FMO2-MP2: Total energy	-75671.927955

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:2:MET)

Summations of interaction energy for fragment #1(A:2: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.
-24.953	-11.207	21.727	-10.757	-24.716	-0.069

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.003

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	4	VAL	0	0.065	0.033	2.243	1.025	3.390	2.341	-1.161	-3.546	-0.003
4	A	5	ILE	0	-0.048	-0.024	4.287	-1.606	-1.608	0.015	0.134	-0.146	0.000
5	A	6	MET	0	0.015	0.015	7.591	-0.056	-0.056	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.862	-0.945	10.304	0.409	0.409	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.011	-0.002	12.933	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.032	0.014	16.269	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.017	0.012	17.197	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.021	-0.027	17.958	0.024	0.024	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.028	-0.019	17.854	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.055	0.044	11.707	0.008	0.008	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.081	0.027	12.510	0.066	0.066	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.911	0.963	12.981	-0.239	-0.239	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.051	0.047	10.323	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	17	TRP	0	0.003	-0.002	5.451	-0.220	-0.220	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.888	0.935	9.609	-0.385	-0.385	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.015	0.001	12.157	-0.094	-0.094	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.017	0.007	7.073	-0.083	-0.083	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.833	0.904	6.503	0.119	0.119	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.057	-0.016	9.747	-0.116	-0.116	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.023	-0.018	10.650	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.009	0.014	9.976	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.006	0.001	4.153	-0.342	-0.230	-0.001	-0.012	-0.098	0.000
25	A	26	GLU	-1	-0.813	-0.905	2.506	-7.964	-6.416	5.143	-2.348	-4.343	-0.027
26	A	27	THR	0	-0.012	-0.015	2.465	-2.704	-0.493	3.635	-2.761	-3.085	-0.018
27	A	28	LYS	1	0.862	0.930	2.170	-1.606	-0.787	4.239	-0.588	-4.471	0.003
28	A	29	ILE	0	0.000	0.009	4.134	0.846	1.088	0.001	0.003	-0.246	0.000
29	A	30	ILE	0	-0.006	0.004	6.444	-0.087	-0.087	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.036	0.017	9.152	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.003	0.012	12.072	0.027	0.027	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.020	0.009	13.713	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.048	-0.023	9.775	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.027	0.020	12.634	0.007	0.007	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.064	0.024	11.267	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.849	-0.899	10.695	-0.298	-0.298	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.897	-0.952	9.735	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.002	-0.015	6.461	-0.155	-0.155	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.870	0.919	5.849	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.020	-0.008	7.155	-0.272	-0.272	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.077	-0.031	2.478	-1.388	-0.600	1.650	-0.459	-1.980	0.002
42	A	43	ASN	0	-0.053	-0.022	2.428	-6.056	-4.198	1.651	-1.497	-2.012	-0.021
43	A	44	PRO	0	0.013	0.015	2.228	-2.194	-0.254	2.370	-1.977	-2.333	-0.010
44	A	45	LYS	1	0.849	0.905	2.905	-0.817	0.656	0.684	0.017	-2.174	0.005
45	A	46	GLY	0	0.071	0.037	4.427	-0.949	-0.587	0.000	-0.089	-0.273	0.000
46	A	47	ILE	0	-0.039	-0.012	4.621	-0.378	-0.348	-0.001	-0.019	-0.009	0.000
47	A	48	ILE	0	-0.007	-0.007	7.050	-0.124	-0.124	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.038	0.024	9.900	0.134	0.134	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.028	-0.005	12.735	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.021	0.018	14.328	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.015	0.002	17.345	0.044	0.044	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.029	-0.010	19.885	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.018	-0.019	22.699	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.006	0.003	21.926	0.020	0.020	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.892	-0.918	23.234	0.132	0.132	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.079	-0.043	18.917	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.013	-0.024	17.812	0.028	0.028	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.001	0.012	16.390	0.038	0.038	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.017	-0.027	13.771	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.048	-0.018	13.453	0.026	0.026	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.744	-0.865	14.517	0.203	0.203	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.801	0.909	15.618	-0.102	-0.102	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.011	-0.017	10.219	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.068	-0.025	13.299	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.885	-0.935	15.733	0.078	0.078	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.020	-0.012	14.991	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.000	-0.020	11.956	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.892	-0.942	13.491	0.052	0.052	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.891	-0.923	12.666	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.092	-0.058	7.846	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.083	-0.054	9.811	0.058	0.058	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.004	0.023	6.646	0.083	0.083	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.019	0.011	8.552	-0.080	-0.080	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.010	-0.003	9.144	0.033	0.033	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.010	0.003	11.221	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.018	0.003	12.814	0.074	0.074	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.014	-0.025	13.923	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	79	CYS	0	-0.075	-0.044	17.112	0.006	0.006	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.033	0.021	18.950	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.031	0.013	16.334	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	82	HIS	0	-0.037	-0.016	17.229	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.016	-0.017	19.599	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.031	-0.009	16.091	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.015	0.011	15.085	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.001	-0.006	19.197	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.870	0.926	22.562	-0.181	-0.181	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.011	-0.002	19.944	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.007	-0.005	17.965	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.026	0.020	23.304	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.019	0.017	25.908	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.751	0.860	27.551	-0.096	-0.096	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.013	0.002	25.049	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.023	-0.001	28.465	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.988	0.989	30.863	-0.094	-0.094	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.028	0.021	32.547	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.980	-0.963	33.498	0.080	0.080	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.867	0.889	32.428	-0.098	-0.098	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.038	0.031	31.687	0.008	0.008	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.858	-0.895	30.653	0.099	0.099	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.006	-0.006	23.633	0.013	0.013	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.022	-0.014	29.044	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.028	-0.013	27.397	0.009	0.009	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.008	0.001	29.187	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.847	-0.910	29.202	0.095	0.095	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.031	-0.008	24.596	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.815	-0.890	29.305	0.074	0.074	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.026	-0.011	24.140	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.040	-0.024	27.146	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.785	-0.887	24.857	0.115	0.115	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.860	-0.934	23.124	0.104	0.104	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.781	-0.901	19.106	0.191	0.191	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.834	-0.900	16.002	0.175	0.175	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.006	-0.021	14.407	0.004	0.004	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.002	0.000	16.734	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.869	0.954	18.047	-0.128	-0.128	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.006	0.002	20.069	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.038	-0.003	19.334	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	119	PRO	0	-0.003	-0.019	23.362	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.885	0.929	25.750	-0.086	-0.086	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.833	0.913	28.506	-0.077	-0.077	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.010	0.016	23.162	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.819	0.889	27.372	-0.085	-0.085	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.020	-0.010	24.117	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.020	-0.008	23.297	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	126	GLH	0	-0.031	-0.074	23.897	0.020	0.020	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.015	-0.002	26.008	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	128	HIS	1	0.850	0.924	27.312	-0.117	-0.117	0.000	0.000	0.000	0.000
128	A	129	MET	0	0.004	0.017	28.546	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.850	-0.934	27.668	0.119	0.119	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.785	-0.878	26.773	0.128	0.128	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.022	0.005	24.173	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.720	0.836	27.348	-0.111	-0.111	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.860	-0.912	29.546	0.085	0.085	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.010	0.000	25.970	0.009	0.009	0.000	0.000	0.000	0.000
135	A	136	PRO	0	-0.002	0.010	23.604	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.004	-0.002	26.690	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.809	0.897	24.800	-0.087	-0.087	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.007	0.015	19.645	0.014	0.014	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.852	0.938	22.018	-0.150	-0.150	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.008	-0.014	24.477	0.012	0.012	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.046	-0.003	20.156	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.002	-0.016	24.611	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.800	0.897	26.464	-0.079	-0.079	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.008	-0.049	29.578	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.880	-0.937	31.992	0.074	0.074	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.015	-0.006	32.859	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.056	-0.015	29.393	0.003	0.003	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.020	0.006	31.064	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.020	-0.001	25.334	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.707	-0.782	25.993	0.149	0.149	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.033	-0.020	21.488	0.018	0.018	0.000	0.000	0.000	0.000
152	A	153	MET	0	-0.046	-0.010	20.439	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.873	0.939	17.894	-0.161	-0.161	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.064	0.049	19.258	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.896	-0.966	20.966	0.105	0.105	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.844	-0.918	21.813	0.106	0.106	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.013	0.003	16.845	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.011	0.010	13.250	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.009	-0.006	13.874	0.041	0.041	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.052	-0.062	14.043	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.007	0.004	16.300	0.031	0.031	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.025	-0.009	17.818	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.022	-0.004	20.339	0.026	0.026	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.002	-0.005	20.021	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	HIS	1	0.819	0.884	18.595	-0.251	-0.251	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.021	0.028	16.142	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.769	-0.871	15.212	0.341	0.341	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.088	-0.050	17.024	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.032	0.006	20.701	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	171	HIS	0	-0.061	-0.025	22.068	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.010	-0.002	21.402	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.761	-0.849	22.745	0.096	0.096	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.879	0.917	21.017	-0.082	-0.082	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.022	0.014	19.382	0.008	0.008	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.912	-0.965	15.664	0.127	0.127	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.849	-0.928	14.977	0.105	0.105	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.019	0.027	15.690	0.005	0.005	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.001	-0.002	11.597	0.030	0.030	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.914	0.968	11.085	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.063	-0.038	11.705	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.039	0.025	8.714	0.010	0.010	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.012	-0.004	7.455	0.046	0.046	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.824	0.915	7.654	-0.105	-0.105	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.012	0.014	10.194	0.020	0.020	0.000	0.000	0.000	0.000
185	A	186	CYS	0	-0.070	-0.027	5.196	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.053	-0.022	6.142	0.521	0.521	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.938	-0.953	7.717	0.099	0.099	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.058	-0.025	11.295	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)