FMO DATABASE

FMODB ID: K3Y63

Calculation Name: 2X36-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X36

Chain ID: A

ChEMBL ID:

UniProt ID: P36776

Base Structure: X-ray

Registration Date: 2023-06-20

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2018335.593985
FMO2-HF: Nuclear repulsion	1945554.855694
FMO2-HF: Total energy	-72780.738291
FMO2-MP2: Total energy	-72990.362269

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:756:MET)

Summations of interaction energy for fragment #1(A:756: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.
-20.535	-14.381	9.903	-5.67	-10.388	-0.046

Interaction energy analysis for fragmet #1(A:756:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.017

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	758	ASP	-1	-0.897	-0.938	3.867	-3.235	-1.385	-0.013	-0.885	-0.952	0.002
4	A	759	VAL	0	-0.032	-0.025	6.220	0.795	0.795	0.000	0.000	0.000	0.000
5	A	760	THR	0	-0.014	0.006	5.458	-0.438	-0.438	0.000	0.000	0.000	0.000
6	A	761	PRO	0	-0.001	0.007	6.436	0.397	0.397	0.000	0.000	0.000	0.000
7	A	762	PRO	0	0.003	-0.015	9.493	0.138	0.138	0.000	0.000	0.000	0.000
8	A	763	GLY	0	0.015	0.022	10.142	-0.149	-0.149	0.000	0.000	0.000	0.000
9	A	764	VAL	0	-0.041	-0.015	4.881	0.213	0.213	0.000	0.000	0.000	0.000
10	A	765	VAL	0	0.008	0.000	7.791	-0.095	-0.095	0.000	0.000	0.000	0.000
11	A	766	MET	0	-0.003	0.010	5.239	0.370	0.370	0.000	0.000	0.000	0.000
12	A	767	GLY	0	0.041	0.020	7.830	-0.315	-0.315	0.000	0.000	0.000	0.000
13	A	768	LEU	0	-0.051	-0.022	9.528	0.394	0.394	0.000	0.000	0.000	0.000
14	A	769	ALA	0	0.018	0.007	12.035	-0.177	-0.177	0.000	0.000	0.000	0.000
15	A	770	TRP	0	-0.028	-0.023	13.689	0.053	0.053	0.000	0.000	0.000	0.000
16	A	771	THR	0	-0.020	-0.030	12.450	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	772	ALA	0	0.017	0.002	15.945	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	773	MET	0	-0.017	-0.005	15.818	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	774	GLY	0	0.012	0.011	17.468	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	775	GLY	0	0.048	0.029	14.537	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	776	SER	0	-0.089	-0.049	9.078	0.160	0.160	0.000	0.000	0.000	0.000
22	A	777	THR	0	0.038	0.031	5.879	-0.460	-0.460	0.000	0.000	0.000	0.000
23	A	778	LEU	0	-0.050	-0.021	6.380	1.037	1.037	0.000	0.000	0.000	0.000
24	A	779	PHE	0	0.062	0.021	2.542	-5.494	-3.824	7.277	-2.623	-6.324	-0.015
25	A	780	VAL	0	-0.009	-0.001	5.029	-0.196	0.037	0.000	-0.048	-0.185	0.000
26	A	781	GLU	-1	-0.827	-0.904	2.492	-11.687	-9.444	2.641	-2.104	-2.781	-0.033
27	A	782	THR	0	-0.036	-0.036	6.599	0.206	0.206	0.000	0.000	0.000	0.000
28	A	783	SER	0	0.003	0.004	9.451	-0.222	-0.222	0.000	0.000	0.000	0.000
29	A	784	LEU	0	0.008	0.010	11.379	0.133	0.133	0.000	0.000	0.000	0.000
30	A	785	ARG	1	0.818	0.882	13.576	0.186	0.186	0.000	0.000	0.000	0.000
31	A	786	ARG	1	0.894	0.940	15.710	0.255	0.255	0.000	0.000	0.000	0.000
32	A	787	PRO	0	0.010	0.014	19.202	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	788	GLN	0	0.020	0.010	21.093	0.035	0.035	0.000	0.000	0.000	0.000
34	A	797	ASP	-1	-0.804	-0.866	25.820	-0.102	-0.102	0.000	0.000	0.000	0.000
35	A	798	GLY	0	-0.008	-0.003	22.665	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	799	SER	0	-0.110	-0.085	20.309	0.019	0.019	0.000	0.000	0.000	0.000
37	A	800	LEU	0	0.018	0.007	14.396	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	801	GLU	-1	-0.850	-0.874	14.327	-0.186	-0.186	0.000	0.000	0.000	0.000
39	A	802	VAL	0	-0.002	-0.020	12.838	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	803	THR	0	-0.033	-0.021	8.851	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	804	GLY	0	0.073	0.020	10.327	0.059	0.059	0.000	0.000	0.000	0.000
42	A	805	GLN	0	-0.083	-0.057	11.205	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	806	LEU	0	-0.025	0.015	12.919	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	807	GLY	0	0.068	0.026	16.159	-0.068	-0.068	0.000	0.000	0.000	0.000
45	A	808	GLU	-1	-0.795	-0.892	19.521	0.165	0.165	0.000	0.000	0.000	0.000
46	A	809	VAL	0	0.033	0.011	21.615	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	810	MET	0	0.009	0.026	14.788	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	811	LYS	1	0.836	0.912	17.075	-0.205	-0.205	0.000	0.000	0.000	0.000
49	A	812	GLU	-1	-0.855	-0.917	18.571	0.085	0.085	0.000	0.000	0.000	0.000
50	A	813	SER	0	0.005	0.003	18.128	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	814	ALA	0	0.020	0.006	15.602	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	815	ARG	1	0.816	0.890	17.299	-0.150	-0.150	0.000	0.000	0.000	0.000
53	A	816	ILE	0	0.014	0.013	20.639	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	817	ALA	0	0.018	0.012	17.497	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	818	TYR	0	0.028	0.008	18.234	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	819	THR	0	-0.048	-0.031	19.591	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	820	PHE	0	-0.013	0.000	21.854	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	821	ALA	0	0.038	0.019	19.254	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	822	ARG	1	0.812	0.870	21.291	0.075	0.075	0.000	0.000	0.000	0.000
60	A	823	ALA	0	-0.030	-0.015	23.668	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	824	PHE	0	0.000	-0.002	23.017	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	825	LEU	0	0.021	0.006	21.308	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	826	MET	0	-0.042	-0.020	24.374	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	827	GLN	0	-0.041	-0.012	27.607	0.008	0.008	0.000	0.000	0.000	0.000
65	A	828	HIS	0	-0.024	-0.012	23.910	0.021	0.021	0.000	0.000	0.000	0.000
66	A	829	ALA	0	-0.005	-0.006	25.132	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	830	PRO	0	-0.009	-0.009	27.194	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	831	ALA	0	-0.058	-0.018	29.173	0.005	0.005	0.000	0.000	0.000	0.000
69	A	832	ASN	0	-0.037	-0.029	21.743	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	833	ASP	-1	-0.817	-0.896	25.444	-0.204	-0.204	0.000	0.000	0.000	0.000
71	A	834	TYR	0	0.084	0.057	16.104	0.002	0.002	0.000	0.000	0.000	0.000
72	A	835	LEU	0	-0.009	-0.017	18.243	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	836	VAL	0	-0.063	-0.035	21.256	0.021	0.021	0.000	0.000	0.000	0.000
74	A	837	THR	0	-0.007	-0.022	23.784	0.006	0.006	0.000	0.000	0.000	0.000
75	A	838	SER	0	-0.013	0.004	18.934	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	839	HIS	0	-0.075	-0.013	19.330	0.024	0.024	0.000	0.000	0.000	0.000
77	A	840	ILE	0	0.020	0.004	14.075	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	841	HIS	0	-0.020	-0.010	9.451	0.059	0.059	0.000	0.000	0.000	0.000
79	A	842	LEU	0	0.021	0.007	10.107	-0.073	-0.073	0.000	0.000	0.000	0.000
80	A	843	HIS	0	0.009	0.019	4.283	-0.013	0.064	-0.001	-0.004	-0.072	0.000
81	A	844	VAL	0	0.024	0.006	7.510	0.175	0.175	0.000	0.000	0.000	0.000
82	A	845	PRO	0	-0.015	0.000	5.460	-0.344	-0.263	-0.001	-0.006	-0.074	0.000
83	A	846	GLU	-1	-0.852	-0.925	7.594	0.904	0.904	0.000	0.000	0.000	0.000
84	A	847	GLY	0	0.024	0.002	10.011	0.444	0.444	0.000	0.000	0.000	0.000
85	A	848	ALA	0	-0.005	0.002	12.550	-0.152	-0.152	0.000	0.000	0.000	0.000
86	A	849	THR	0	0.051	0.030	14.730	-0.105	-0.105	0.000	0.000	0.000	0.000
87	A	850	PRO	0	0.017	-0.003	18.451	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	851	LYS	1	0.804	0.887	20.544	-0.437	-0.437	0.000	0.000	0.000	0.000
89	A	852	ASP	-1	-0.714	-0.847	17.034	0.695	0.695	0.000	0.000	0.000	0.000
90	A	853	GLY	0	0.002	0.032	16.168	0.019	0.019	0.000	0.000	0.000	0.000
91	A	854	PRO	0	0.053	0.003	16.425	0.036	0.036	0.000	0.000	0.000	0.000
92	A	855	SER	0	-0.050	-0.018	16.932	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	856	ALA	0	0.059	0.030	12.954	0.007	0.007	0.000	0.000	0.000	0.000
94	A	857	GLY	0	0.021	0.010	14.654	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	858	CYS	0	0.022	0.011	15.693	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	859	THR	0	0.021	0.021	10.510	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	860	ILE	0	-0.004	-0.003	12.503	-0.084	-0.084	0.000	0.000	0.000	0.000
98	A	861	VAL	0	-0.031	-0.005	13.760	-0.096	-0.096	0.000	0.000	0.000	0.000
99	A	862	THR	0	0.019	0.004	14.036	-0.072	-0.072	0.000	0.000	0.000	0.000
100	A	863	ALA	0	-0.012	0.004	10.659	-0.094	-0.094	0.000	0.000	0.000	0.000
101	A	864	LEU	0	0.022	0.000	12.408	-0.127	-0.127	0.000	0.000	0.000	0.000
102	A	865	LEU	0	-0.002	0.003	15.048	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	866	SER	0	-0.031	-0.018	12.883	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	867	LEU	0	-0.028	-0.020	12.343	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	868	ALA	0	-0.028	-0.014	14.263	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	869	MET	0	-0.039	0.003	17.678	0.040	0.040	0.000	0.000	0.000	0.000
107	A	870	GLY	0	-0.011	0.006	16.076	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	871	ARG	1	0.774	0.851	16.254	0.319	0.319	0.000	0.000	0.000	0.000
109	A	872	PRO	0	-0.004	0.008	12.430	0.026	0.026	0.000	0.000	0.000	0.000
110	A	873	VAL	0	0.013	0.020	11.536	0.116	0.116	0.000	0.000	0.000	0.000
111	A	874	ARG	1	0.810	0.871	12.739	0.040	0.040	0.000	0.000	0.000	0.000
112	A	875	GLN	0	-0.008	-0.019	9.674	0.162	0.162	0.000	0.000	0.000	0.000
113	A	876	ASN	0	-0.046	-0.032	9.248	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	877	LEU	0	0.038	0.040	10.272	0.164	0.164	0.000	0.000	0.000	0.000
115	A	878	ALA	0	-0.010	-0.011	9.781	0.027	0.027	0.000	0.000	0.000	0.000
116	A	879	MET	0	-0.018	0.006	11.616	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	880	THR	0	-0.001	-0.010	13.488	0.139	0.139	0.000	0.000	0.000	0.000
118	A	881	GLY	0	0.067	0.008	16.185	-0.070	-0.070	0.000	0.000	0.000	0.000
119	A	882	GLU	-1	-0.938	-0.952	18.896	0.283	0.283	0.000	0.000	0.000	0.000
120	A	883	VAL	0	-0.027	-0.015	20.401	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	884	SER	0	0.015	0.009	22.957	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	885	LEU	0	0.019	-0.006	25.264	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	886	THR	0	-0.041	-0.018	26.929	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	887	GLY	0	0.055	0.028	25.332	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	888	LYS	1	0.830	0.905	25.597	-0.139	-0.139	0.000	0.000	0.000	0.000
126	A	889	ILE	0	-0.022	-0.003	21.858	0.017	0.017	0.000	0.000	0.000	0.000
127	A	890	LEU	0	-0.019	-0.010	23.815	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	891	PRO	0	-0.001	-0.005	23.363	0.027	0.027	0.000	0.000	0.000	0.000
129	A	892	VAL	0	-0.057	-0.021	19.253	0.017	0.017	0.000	0.000	0.000	0.000
130	A	893	GLY	0	0.027	0.016	21.313	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	894	GLY	0	0.030	-0.005	19.169	0.039	0.039	0.000	0.000	0.000	0.000
132	A	895	ILE	0	0.053	0.030	18.317	0.064	0.064	0.000	0.000	0.000	0.000
133	A	896	LYS	1	0.996	1.018	18.595	-0.411	-0.411	0.000	0.000	0.000	0.000
134	A	897	GLU	-1	-0.862	-0.935	16.998	0.605	0.605	0.000	0.000	0.000	0.000
135	A	898	LYS	1	0.783	0.895	14.060	-0.568	-0.568	0.000	0.000	0.000	0.000
136	A	899	THR	0	0.022	0.009	13.599	0.042	0.042	0.000	0.000	0.000	0.000
137	A	900	ILE	0	-0.051	-0.030	14.706	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	901	ALA	0	-0.072	-0.030	10.652	0.045	0.045	0.000	0.000	0.000	0.000
139	A	902	ALA	0	0.065	0.017	10.068	0.132	0.132	0.000	0.000	0.000	0.000
140	A	903	LYS	1	0.806	0.887	10.487	-0.380	-0.380	0.000	0.000	0.000	0.000
141	A	904	ARG	1	0.826	0.907	10.228	-1.715	-1.715	0.000	0.000	0.000	0.000
142	A	905	ALA	0	-0.016	0.000	5.991	0.185	0.185	0.000	0.000	0.000	0.000
143	A	906	GLY	0	0.009	0.015	7.238	-0.354	-0.354	0.000	0.000	0.000	0.000
144	A	907	VAL	0	-0.046	-0.014	8.801	-0.170	-0.170	0.000	0.000	0.000	0.000
145	A	908	THR	0	-0.001	0.003	10.669	0.032	0.032	0.000	0.000	0.000	0.000
146	A	909	CYS	0	-0.095	-0.034	13.515	0.011	0.011	0.000	0.000	0.000	0.000
147	A	910	ILE	0	0.013	0.008	13.877	0.035	0.035	0.000	0.000	0.000	0.000
148	A	911	VAL	0	0.021	0.009	15.805	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	912	LEU	0	-0.005	-0.005	17.433	0.076	0.076	0.000	0.000	0.000	0.000
150	A	913	PRO	0	0.026	0.018	20.093	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	914	ALA	0	0.007	-0.002	23.148	0.006	0.006	0.000	0.000	0.000	0.000
152	A	915	GLU	-1	-0.845	-0.917	26.428	0.162	0.162	0.000	0.000	0.000	0.000
153	A	916	ASN	0	-0.031	-0.025	23.462	0.009	0.009	0.000	0.000	0.000	0.000
154	A	917	LYS	1	0.881	0.956	25.018	-0.107	-0.107	0.000	0.000	0.000	0.000
155	A	918	LYS	1	0.787	0.869	26.644	-0.247	-0.247	0.000	0.000	0.000	0.000
156	A	919	ASP	-1	-0.845	-0.904	24.284	0.281	0.281	0.000	0.000	0.000	0.000
157	A	920	PHE	0	0.030	0.001	18.859	0.026	0.026	0.000	0.000	0.000	0.000
158	A	921	TYR	0	-0.049	-0.027	23.737	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	922	ASP	-1	-0.843	-0.902	27.112	0.241	0.241	0.000	0.000	0.000	0.000
160	A	923	LEU	0	-0.038	0.000	20.891	0.025	0.025	0.000	0.000	0.000	0.000
161	A	924	ALA	0	-0.010	-0.009	24.517	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	925	ALA	0	0.060	0.023	23.772	0.018	0.018	0.000	0.000	0.000	0.000
163	A	926	PHE	0	0.035	0.010	21.515	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	927	ILE	0	-0.064	-0.032	18.597	0.021	0.021	0.000	0.000	0.000	0.000
165	A	928	THR	0	0.039	0.015	18.810	0.033	0.033	0.000	0.000	0.000	0.000
166	A	929	GLU	-1	-0.906	-0.941	20.592	0.110	0.110	0.000	0.000	0.000	0.000
167	A	930	GLY	0	0.011	0.015	18.896	0.034	0.034	0.000	0.000	0.000	0.000
168	A	931	LEU	0	-0.041	-0.009	14.530	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	932	GLU	-1	-0.763	-0.827	17.819	-0.069	-0.069	0.000	0.000	0.000	0.000
170	A	933	VAL	0	-0.025	-0.019	18.342	0.017	0.017	0.000	0.000	0.000	0.000
171	A	934	HIS	0	-0.028	-0.021	19.376	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	935	PHE	0	-0.018	-0.023	21.140	0.031	0.031	0.000	0.000	0.000	0.000
173	A	936	VAL	0	0.013	0.009	21.213	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	937	GLU	-1	-0.925	-0.978	24.458	0.120	0.120	0.000	0.000	0.000	0.000
175	A	938	HIS	0	0.013	-0.009	26.117	0.011	0.011	0.000	0.000	0.000	0.000
176	A	939	TYR	0	0.001	-0.031	17.535	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	940	ARG	1	0.757	0.843	22.174	0.077	0.077	0.000	0.000	0.000	0.000
178	A	941	GLU	-1	-0.739	-0.865	23.686	0.048	0.048	0.000	0.000	0.000	0.000
179	A	942	ILE	0	-0.011	-0.016	17.458	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	943	PHE	0	0.005	0.000	18.898	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	944	ASP	-1	-0.749	-0.857	20.137	-0.118	-0.118	0.000	0.000	0.000	0.000
182	A	945	ILE	0	-0.042	-0.021	17.795	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	946	ALA	0	-0.049	-0.022	15.798	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	947	PHE	0	-0.008	-0.014	15.444	-0.073	-0.073	0.000	0.000	0.000	0.000
185	A	948	PRO	0	0.013	0.014	18.980	0.013	0.013	0.000	0.000	0.000	0.000
186	A	949	ASP	-1	-0.863	-0.909	20.971	-0.323	-0.323	0.000	0.000	0.000	0.000
187	A	950	GLU	-1	-0.861	-0.898	21.595	-0.282	-0.282	0.000	0.000	0.000	0.000
188	A	951	GLN	0	-0.043	-0.019	24.261	0.009	0.009	0.000	0.000	0.000	0.000
189	A	952	ALA	0	0.020	0.010	27.292	0.006	0.006	0.000	0.000	0.000	0.000
190	A	953	GLU	-1	-0.979	-0.985	28.274	-0.054	-0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:756:MET)