FMO DATABASE

FMODB ID: R5ZJ8

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	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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2015222.331648
FMO2-HF: Nuclear repulsion	1942444.762795
FMO2-HF: Total energy	-72777.568853
FMO2-MP2: Total energy	-72987.051804

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.
-11.428	-2.937	1.692	-3.895	-6.284	-0.03

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 : -0.052 / q_NPA : -0.032

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	-0.915	-0.943	3.321	-2.283	-0.282	0.005	-1.024	-0.981	-0.003
4	A	759	VAL	0	-0.026	-0.030	5.725	0.394	0.394	0.000	0.000	0.000	0.000
5	A	760	THR	0	-0.041	-0.010	5.543	-0.239	-0.239	0.000	0.000	0.000	0.000
6	A	761	PRO	0	-0.011	0.012	6.998	0.034	0.034	0.000	0.000	0.000	0.000
7	A	762	PRO	0	0.046	-0.008	10.119	0.013	0.013	0.000	0.000	0.000	0.000
8	A	763	GLY	0	-0.010	-0.002	10.465	0.057	0.057	0.000	0.000	0.000	0.000
9	A	764	VAL	0	-0.009	-0.016	5.018	-0.081	0.054	0.000	-0.016	-0.118	0.000
10	A	765	VAL	0	-0.006	-0.002	8.079	-0.118	-0.118	0.000	0.000	0.000	0.000
11	A	766	MET	0	0.008	0.038	5.930	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	767	GLY	0	0.025	0.002	7.921	0.036	0.036	0.000	0.000	0.000	0.000
13	A	768	LEU	0	-0.087	-0.031	9.710	-0.055	-0.055	0.000	0.000	0.000	0.000
14	A	769	ALA	0	0.023	0.007	11.297	0.021	0.021	0.000	0.000	0.000	0.000
15	A	770	TRP	0	0.006	0.000	12.938	0.022	0.022	0.000	0.000	0.000	0.000
16	A	771	THR	0	-0.029	-0.015	12.391	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	772	ALA	0	-0.004	-0.018	15.435	0.016	0.016	0.000	0.000	0.000	0.000
18	A	773	MET	0	0.009	-0.003	15.821	0.003	0.003	0.000	0.000	0.000	0.000
19	A	774	GLY	0	0.024	0.015	16.570	0.023	0.023	0.000	0.000	0.000	0.000
20	A	775	GLY	0	0.022	0.038	14.041	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	776	SER	0	-0.077	-0.056	9.167	0.060	0.060	0.000	0.000	0.000	0.000
22	A	777	THR	0	0.002	0.019	5.938	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	778	LEU	0	-0.028	-0.018	5.678	-0.093	-0.093	0.000	0.000	0.000	0.000
24	A	779	PHE	0	0.067	0.014	2.919	-3.431	-0.027	1.369	-1.285	-3.487	-0.009
25	A	780	VAL	0	-0.039	-0.011	4.427	-0.791	-0.657	-0.001	-0.013	-0.119	0.000
26	A	781	GLU	-1	-0.887	-0.944	2.850	-4.897	-2.139	0.320	-1.556	-1.522	-0.018
27	A	782	THR	0	-0.019	0.002	6.756	-0.124	-0.124	0.000	0.000	0.000	0.000
28	A	783	SER	0	0.014	-0.009	10.227	0.068	0.068	0.000	0.000	0.000	0.000
29	A	784	LEU	0	-0.037	-0.004	12.273	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	785	ARG	1	0.970	0.989	14.711	0.119	0.119	0.000	0.000	0.000	0.000
31	A	786	ARG	1	0.872	0.947	16.809	0.069	0.069	0.000	0.000	0.000	0.000
32	A	787	PRO	0	-0.003	0.022	20.059	0.000	0.000	0.000	0.000	0.000	0.000
33	A	788	GLN	0	0.066	0.020	22.276	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	797	ASP	-1	-0.971	-0.994	27.408	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	798	GLY	0	-0.014	-0.013	23.218	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	799	SER	0	-0.126	-0.115	21.306	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	800	LEU	0	0.002	0.001	14.895	0.000	0.000	0.000	0.000	0.000	0.000
38	A	801	GLU	-1	-0.941	-0.962	14.810	-0.154	-0.154	0.000	0.000	0.000	0.000
39	A	802	VAL	0	0.009	-0.005	12.927	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	803	THR	0	-0.009	-0.005	9.370	0.053	0.053	0.000	0.000	0.000	0.000
41	A	804	GLY	0	0.055	0.016	9.825	-0.059	-0.059	0.000	0.000	0.000	0.000
42	A	805	GLN	0	-0.081	-0.026	10.699	0.047	0.047	0.000	0.000	0.000	0.000
43	A	806	LEU	0	0.031	0.036	12.620	0.027	0.027	0.000	0.000	0.000	0.000
44	A	807	GLY	0	0.035	-0.001	15.908	0.020	0.020	0.000	0.000	0.000	0.000
45	A	808	GLU	-1	-0.850	-0.959	19.218	-0.117	-0.117	0.000	0.000	0.000	0.000
46	A	809	VAL	0	-0.015	-0.004	20.796	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	810	MET	0	0.019	0.031	14.212	0.010	0.010	0.000	0.000	0.000	0.000
48	A	811	LYS	1	0.899	0.978	17.394	0.143	0.143	0.000	0.000	0.000	0.000
49	A	812	GLU	-1	-0.861	-0.914	18.477	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	813	SER	0	-0.016	-0.023	17.718	0.005	0.005	0.000	0.000	0.000	0.000
51	A	814	ALA	0	0.021	-0.002	15.353	0.001	0.001	0.000	0.000	0.000	0.000
52	A	815	ARG	1	0.875	0.925	17.039	0.116	0.116	0.000	0.000	0.000	0.000
53	A	816	ILE	0	0.010	0.023	20.225	0.008	0.008	0.000	0.000	0.000	0.000
54	A	817	ALA	0	0.041	0.018	17.214	0.006	0.006	0.000	0.000	0.000	0.000
55	A	818	TYR	0	0.009	0.007	18.364	0.009	0.009	0.000	0.000	0.000	0.000
56	A	819	THR	0	-0.005	-0.011	19.483	0.009	0.009	0.000	0.000	0.000	0.000
57	A	820	PHE	0	-0.016	0.022	21.661	0.006	0.006	0.000	0.000	0.000	0.000
58	A	821	ALA	0	0.031	-0.006	19.080	0.004	0.004	0.000	0.000	0.000	0.000
59	A	822	ARG	1	0.906	0.964	21.136	0.080	0.080	0.000	0.000	0.000	0.000
60	A	823	ALA	0	-0.026	-0.016	23.465	0.004	0.004	0.000	0.000	0.000	0.000
61	A	824	PHE	0	-0.028	-0.010	23.208	0.004	0.004	0.000	0.000	0.000	0.000
62	A	825	LEU	0	0.025	0.009	21.587	0.001	0.001	0.000	0.000	0.000	0.000
63	A	826	MET	0	0.005	-0.003	24.891	0.004	0.004	0.000	0.000	0.000	0.000
64	A	827	GLN	0	-0.040	-0.010	28.254	0.004	0.004	0.000	0.000	0.000	0.000
65	A	828	HIS	0	-0.020	-0.005	24.295	0.004	0.004	0.000	0.000	0.000	0.000
66	A	829	ALA	0	-0.011	0.001	25.695	0.001	0.001	0.000	0.000	0.000	0.000
67	A	830	PRO	0	0.001	-0.003	27.712	0.000	0.000	0.000	0.000	0.000	0.000
68	A	831	ALA	0	-0.054	-0.016	29.733	0.002	0.002	0.000	0.000	0.000	0.000
69	A	832	ASN	0	-0.050	-0.038	22.409	0.002	0.002	0.000	0.000	0.000	0.000
70	A	833	ASP	-1	-0.841	-0.924	26.217	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	834	TYR	0	0.036	0.033	16.800	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	835	LEU	0	-0.003	-0.010	18.468	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	836	VAL	0	-0.054	-0.025	21.832	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	837	THR	0	0.029	0.023	24.831	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	838	SER	0	-0.014	-0.010	19.934	0.002	0.002	0.000	0.000	0.000	0.000
76	A	839	HIS	0	-0.006	0.053	19.738	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	840	ILE	0	-0.034	-0.017	14.144	0.003	0.003	0.000	0.000	0.000	0.000
78	A	841	HIS	0	0.002	-0.020	10.746	0.038	0.038	0.000	0.000	0.000	0.000
79	A	842	LEU	0	-0.022	-0.027	10.206	0.019	0.019	0.000	0.000	0.000	0.000
80	A	843	HIS	0	0.025	0.036	4.851	0.291	0.291	0.000	0.000	0.000	0.000
81	A	844	VAL	0	0.003	-0.008	7.388	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	845	PRO	0	-0.041	0.005	4.763	-0.026	0.033	-0.001	-0.001	-0.057	0.000
83	A	846	GLU	-1	-0.876	-0.966	6.857	-0.159	-0.159	0.000	0.000	0.000	0.000
84	A	847	GLY	0	-0.001	-0.021	8.686	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	848	ALA	0	-0.006	0.013	11.190	0.052	0.052	0.000	0.000	0.000	0.000
86	A	849	THR	0	0.008	-0.007	13.915	0.005	0.005	0.000	0.000	0.000	0.000
87	A	850	PRO	0	0.006	-0.021	17.357	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	851	LYS	1	0.884	0.933	19.442	0.085	0.085	0.000	0.000	0.000	0.000
89	A	852	ASP	-1	-0.728	-0.838	15.862	-0.151	-0.151	0.000	0.000	0.000	0.000
90	A	853	GLY	0	-0.007	0.012	15.636	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	854	PRO	0	0.066	0.002	16.118	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	855	SER	0	-0.030	-0.005	16.665	0.000	0.000	0.000	0.000	0.000	0.000
93	A	856	ALA	0	0.021	0.008	12.662	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	857	GLY	0	0.034	0.030	14.379	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	858	CYS	0	0.059	0.036	16.607	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	859	THR	0	0.048	0.037	10.776	0.006	0.006	0.000	0.000	0.000	0.000
97	A	860	ILE	0	0.025	0.003	12.045	0.008	0.008	0.000	0.000	0.000	0.000
98	A	861	VAL	0	-0.057	-0.013	13.533	0.011	0.011	0.000	0.000	0.000	0.000
99	A	862	THR	0	0.010	-0.028	14.179	0.011	0.011	0.000	0.000	0.000	0.000
100	A	863	ALA	0	0.002	0.007	10.768	0.010	0.010	0.000	0.000	0.000	0.000
101	A	864	LEU	0	0.013	-0.002	12.606	0.018	0.018	0.000	0.000	0.000	0.000
102	A	865	LEU	0	0.007	0.020	15.366	0.011	0.011	0.000	0.000	0.000	0.000
103	A	866	SER	0	-0.029	-0.041	13.499	0.010	0.010	0.000	0.000	0.000	0.000
104	A	867	LEU	0	-0.053	-0.020	13.203	0.005	0.005	0.000	0.000	0.000	0.000
105	A	868	ALA	0	-0.037	-0.034	15.130	0.003	0.003	0.000	0.000	0.000	0.000
106	A	869	MET	0	-0.042	-0.012	18.703	0.005	0.005	0.000	0.000	0.000	0.000
107	A	870	GLY	0	-0.008	0.023	16.835	0.001	0.001	0.000	0.000	0.000	0.000
108	A	871	ARG	1	0.911	0.964	17.367	0.105	0.105	0.000	0.000	0.000	0.000
109	A	872	PRO	0	-0.025	0.006	12.337	0.008	0.008	0.000	0.000	0.000	0.000
110	A	873	VAL	0	0.006	0.016	11.313	0.006	0.006	0.000	0.000	0.000	0.000
111	A	874	ARG	1	0.886	0.949	12.652	0.128	0.128	0.000	0.000	0.000	0.000
112	A	875	GLN	0	-0.004	-0.023	9.816	0.044	0.044	0.000	0.000	0.000	0.000
113	A	876	ASN	0	-0.017	-0.001	8.932	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	877	LEU	0	0.012	0.025	10.416	0.066	0.066	0.000	0.000	0.000	0.000
115	A	878	ALA	0	0.025	0.014	10.710	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	879	MET	0	0.007	0.013	12.220	0.042	0.042	0.000	0.000	0.000	0.000
117	A	880	THR	0	-0.004	-0.013	13.838	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	881	GLY	0	0.046	-0.001	16.601	0.012	0.012	0.000	0.000	0.000	0.000
119	A	882	GLU	-1	-0.918	-0.935	18.952	-0.108	-0.108	0.000	0.000	0.000	0.000
120	A	883	VAL	0	-0.058	-0.017	19.660	0.007	0.007	0.000	0.000	0.000	0.000
121	A	884	SER	0	-0.003	0.003	22.237	0.002	0.002	0.000	0.000	0.000	0.000
122	A	885	LEU	0	0.055	-0.004	24.856	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	886	THR	0	-0.034	-0.010	26.721	0.001	0.001	0.000	0.000	0.000	0.000
124	A	887	GLY	0	0.064	0.031	24.539	0.002	0.002	0.000	0.000	0.000	0.000
125	A	888	LYS	1	0.956	0.971	25.373	0.059	0.059	0.000	0.000	0.000	0.000
126	A	889	ILE	0	-0.001	0.042	22.102	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	890	LEU	0	-0.050	-0.019	23.990	0.007	0.007	0.000	0.000	0.000	0.000
128	A	891	PRO	0	0.016	0.000	23.346	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	892	VAL	0	-0.035	-0.006	19.436	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	893	GLY	0	0.020	0.010	21.294	0.010	0.010	0.000	0.000	0.000	0.000
131	A	894	GLY	0	0.033	-0.003	19.363	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	895	ILE	0	0.055	0.028	18.556	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	896	LYS	1	0.996	1.013	18.848	0.001	0.001	0.000	0.000	0.000	0.000
134	A	897	GLU	-1	-0.894	-0.957	16.675	-0.040	-0.040	0.000	0.000	0.000	0.000
135	A	898	LYS	1	0.791	0.886	14.494	0.139	0.139	0.000	0.000	0.000	0.000
136	A	899	THR	0	0.004	-0.004	14.052	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	900	ILE	0	-0.032	-0.009	14.812	0.007	0.007	0.000	0.000	0.000	0.000
138	A	901	ALA	0	-0.054	-0.017	10.545	0.025	0.025	0.000	0.000	0.000	0.000
139	A	902	ALA	0	0.096	0.037	10.154	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	903	LYS	1	0.807	0.907	10.995	0.007	0.007	0.000	0.000	0.000	0.000
141	A	904	ARG	1	0.857	0.926	9.545	-0.110	-0.110	0.000	0.000	0.000	0.000
142	A	905	ALA	0	-0.050	-0.019	6.419	0.142	0.142	0.000	0.000	0.000	0.000
143	A	906	GLY	0	0.031	0.024	7.219	-0.132	-0.132	0.000	0.000	0.000	0.000
144	A	907	VAL	0	-0.069	-0.034	8.767	-0.063	-0.063	0.000	0.000	0.000	0.000
145	A	908	THR	0	0.004	-0.031	10.933	0.067	0.067	0.000	0.000	0.000	0.000
146	A	909	CYS	0	-0.047	0.005	13.832	0.036	0.036	0.000	0.000	0.000	0.000
147	A	910	ILE	0	-0.029	-0.006	14.612	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	911	VAL	0	0.047	0.018	16.399	0.017	0.017	0.000	0.000	0.000	0.000
149	A	912	LEU	0	-0.035	-0.029	17.926	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	913	PRO	0	0.064	0.042	20.554	0.005	0.005	0.000	0.000	0.000	0.000
151	A	914	ALA	0	0.007	0.006	23.484	0.005	0.005	0.000	0.000	0.000	0.000
152	A	915	GLU	-1	-0.950	-0.991	26.803	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	916	ASN	0	-0.039	-0.052	23.664	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	917	LYS	1	0.964	0.981	25.288	0.053	0.053	0.000	0.000	0.000	0.000
155	A	918	LYS	1	0.925	0.952	27.141	0.037	0.037	0.000	0.000	0.000	0.000
156	A	919	ASP	-1	-0.840	-0.887	24.678	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	920	PHE	0	-0.016	-0.006	19.891	0.003	0.003	0.000	0.000	0.000	0.000
158	A	921	TYR	0	-0.004	-0.032	24.302	0.003	0.003	0.000	0.000	0.000	0.000
159	A	922	ASP	-1	-0.997	-0.990	27.408	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	923	LEU	0	-0.019	0.019	21.376	0.004	0.004	0.000	0.000	0.000	0.000
161	A	924	ALA	0	-0.016	-0.015	24.391	0.001	0.001	0.000	0.000	0.000	0.000
162	A	925	ALA	0	0.068	0.011	24.012	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	926	PHE	0	0.046	0.018	21.863	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	927	ILE	0	-0.040	-0.011	18.941	0.006	0.006	0.000	0.000	0.000	0.000
165	A	928	THR	0	0.011	-0.004	19.300	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	929	GLU	-1	-0.966	-0.960	21.106	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	930	GLY	0	0.019	0.001	19.197	0.003	0.003	0.000	0.000	0.000	0.000
168	A	931	LEU	0	-0.053	-0.005	14.919	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	932	GLU	-1	-0.837	-0.906	17.934	-0.104	-0.104	0.000	0.000	0.000	0.000
170	A	933	VAL	0	-0.031	-0.020	18.586	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	934	HIS	0	-0.022	0.001	19.961	0.014	0.014	0.000	0.000	0.000	0.000
172	A	935	PHE	0	-0.048	-0.042	21.614	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	936	VAL	0	0.038	0.000	21.667	0.003	0.003	0.000	0.000	0.000	0.000
174	A	937	GLU	-1	-0.954	-0.985	24.761	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	938	HIS	0	-0.003	-0.039	26.285	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	939	TYR	0	0.038	-0.010	17.769	0.000	0.000	0.000	0.000	0.000	0.000
177	A	940	ARG	1	0.791	0.886	22.563	0.068	0.068	0.000	0.000	0.000	0.000
178	A	941	GLU	-1	-0.797	-0.876	24.139	-0.076	-0.076	0.000	0.000	0.000	0.000
179	A	942	ILE	0	-0.023	-0.028	18.162	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	943	PHE	0	-0.066	-0.025	19.010	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	944	ASP	-1	-0.763	-0.895	20.351	-0.085	-0.085	0.000	0.000	0.000	0.000
182	A	945	ILE	0	-0.057	-0.015	17.830	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	946	ALA	0	-0.040	-0.024	15.687	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	947	PHE	0	-0.034	-0.030	15.691	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	948	PRO	0	0.018	0.014	18.945	0.009	0.009	0.000	0.000	0.000	0.000
186	A	949	ASP	-1	-0.934	-0.970	21.553	-0.090	-0.090	0.000	0.000	0.000	0.000
187	A	950	GLU	-1	-0.934	-0.969	21.628	-0.074	-0.074	0.000	0.000	0.000	0.000
188	A	951	GLN	0	-0.010	0.010	24.079	0.001	0.001	0.000	0.000	0.000	0.000
189	A	952	ALA	0	0.005	0.002	27.388	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	953	GLU	-1	-0.950	-0.976	28.728	-0.047	-0.047	0.000	0.000	0.000	0.000

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