FMO DATABASE

FMODB ID: 2N6LR

Calculation Name: 3T7J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T7J

Chain ID: A

ChEMBL ID:

UniProt ID: P38850

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3070011.470936
FMO2-HF: Nuclear repulsion	2973009.261751
FMO2-HF: Total energy	-97002.209184
FMO2-MP2: Total energy	-97289.106198

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:820:THR)

Summations of interaction energy for fragment #1(A:820:THR)

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.
-26.29	-17.19	6.545	-7.961	-7.684	-0.07

Interaction energy analysis for fragmet #1(A:820:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.025

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	822	ALA	0	0.036	0.015	3.172	-2.798	-0.526	-0.005	-1.081	-1.187	0.004
4	A	823	GLU	-1	-0.874	-0.923	2.299	-14.633	-10.799	2.101	-2.951	-2.985	-0.022
5	A	824	LYS	1	0.916	0.953	3.671	1.745	2.341	0.004	-0.229	-0.370	0.001
6	A	825	ILE	0	-0.099	-0.052	5.379	0.570	0.647	-0.001	-0.002	-0.074	0.000
7	A	826	LEU	0	0.056	0.013	7.365	0.391	0.391	0.000	0.000	0.000	0.000
8	A	827	ALA	0	0.025	0.022	7.446	0.207	0.207	0.000	0.000	0.000	0.000
9	A	828	ARG	1	0.793	0.904	9.421	0.823	0.823	0.000	0.000	0.000	0.000
10	A	829	PHE	0	-0.040	-0.003	11.949	0.175	0.175	0.000	0.000	0.000	0.000
11	A	830	ASN	0	-0.038	-0.029	13.552	-0.070	-0.070	0.000	0.000	0.000	0.000
12	A	831	GLU	-1	-0.900	-0.963	15.570	-0.763	-0.763	0.000	0.000	0.000	0.000
13	A	832	LEU	0	-0.081	-0.019	10.233	0.012	0.012	0.000	0.000	0.000	0.000
14	A	833	PRO	0	0.042	0.031	14.888	0.021	0.021	0.000	0.000	0.000	0.000
15	A	834	ASN	0	0.041	0.011	15.520	-0.103	-0.103	0.000	0.000	0.000	0.000
16	A	835	TYR	0	-0.063	-0.073	16.569	0.067	0.067	0.000	0.000	0.000	0.000
17	A	836	ASP	-1	-0.955	-0.958	17.928	-0.346	-0.346	0.000	0.000	0.000	0.000
18	A	837	LEU	0	-0.038	-0.016	18.246	0.070	0.070	0.000	0.000	0.000	0.000
19	A	838	LYS	1	0.869	0.928	18.103	0.250	0.250	0.000	0.000	0.000	0.000
20	A	839	ALA	0	0.034	0.014	19.493	0.033	0.033	0.000	0.000	0.000	0.000
21	A	840	VAL	0	0.001	0.013	20.441	0.012	0.012	0.000	0.000	0.000	0.000
22	A	841	CYS	0	0.042	0.021	20.348	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	842	THR	0	-0.040	-0.014	23.480	0.022	0.022	0.000	0.000	0.000	0.000
24	A	843	GLY	0	0.032	0.002	26.940	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	844	CYS	0	-0.065	-0.021	24.474	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	845	PHE	0	0.042	0.014	19.989	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	846	HIS	0	-0.028	-0.008	21.740	0.006	0.006	0.000	0.000	0.000	0.000
28	A	847	ASP	-1	-0.914	-0.950	20.770	0.108	0.108	0.000	0.000	0.000	0.000
29	A	848	GLY	0	-0.013	0.010	18.280	0.031	0.031	0.000	0.000	0.000	0.000
30	A	849	PHE	0	-0.009	-0.015	13.672	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	850	ASN	0	0.036	0.019	11.283	0.058	0.058	0.000	0.000	0.000	0.000
32	A	851	GLU	-1	-0.877	-0.960	8.449	1.309	1.309	0.000	0.000	0.000	0.000
33	A	852	VAL	0	-0.022	-0.005	6.066	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	853	ASP	-1	-0.794	-0.892	7.515	-0.621	-0.621	0.000	0.000	0.000	0.000
35	A	854	ILE	0	0.005	0.002	9.778	-0.213	-0.213	0.000	0.000	0.000	0.000
36	A	855	GLU	-1	-0.858	-0.936	2.072	-13.568	-11.247	4.446	-3.698	-3.068	-0.053
37	A	856	ILE	0	-0.001	-0.023	6.836	-0.486	-0.486	0.000	0.000	0.000	0.000
38	A	857	LEU	0	-0.014	-0.005	8.364	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	858	ASN	0	-0.010	-0.001	8.518	0.269	0.269	0.000	0.000	0.000	0.000
40	A	859	GLN	0	-0.064	-0.040	5.409	0.264	0.264	0.000	0.000	0.000	0.000
41	A	860	LEU	0	0.014	0.024	9.508	0.082	0.082	0.000	0.000	0.000	0.000
42	A	861	GLY	0	0.023	0.015	12.731	0.151	0.151	0.000	0.000	0.000	0.000
43	A	862	ILE	0	-0.056	-0.020	13.721	0.134	0.134	0.000	0.000	0.000	0.000
44	A	863	LYS	1	0.922	0.962	13.024	0.586	0.586	0.000	0.000	0.000	0.000
45	A	864	ILE	0	0.010	0.001	15.071	0.043	0.043	0.000	0.000	0.000	0.000
46	A	865	PHE	0	0.001	-0.001	16.472	0.012	0.012	0.000	0.000	0.000	0.000
47	A	866	ASP	-1	-0.874	-0.926	19.024	0.040	0.040	0.000	0.000	0.000	0.000
48	A	867	ASN	0	-0.068	-0.063	21.062	0.004	0.004	0.000	0.000	0.000	0.000
49	A	868	ILE	0	0.007	0.007	23.395	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	869	LYS	1	0.965	0.996	24.296	0.083	0.083	0.000	0.000	0.000	0.000
51	A	870	GLU	-1	-0.917	-0.967	25.973	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	871	THR	0	-0.059	-0.041	23.669	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	872	ASP	-1	-0.872	-0.940	21.360	-0.168	-0.168	0.000	0.000	0.000	0.000
54	A	873	LYS	1	0.895	0.959	22.754	0.120	0.120	0.000	0.000	0.000	0.000
55	A	874	LEU	0	0.036	0.033	21.836	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	875	ASN	0	-0.012	-0.010	22.587	0.014	0.014	0.000	0.000	0.000	0.000
57	A	876	CYS	0	0.002	0.021	22.051	0.010	0.010	0.000	0.000	0.000	0.000
58	A	877	ILE	0	-0.001	0.001	24.328	0.013	0.013	0.000	0.000	0.000	0.000
59	A	878	PHE	0	0.058	0.029	19.760	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	879	ALA	0	0.006	-0.038	24.691	0.021	0.021	0.000	0.000	0.000	0.000
61	A	880	PRO	0	0.015	0.026	27.702	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	881	LYS	1	0.940	0.955	29.798	0.045	0.045	0.000	0.000	0.000	0.000
63	A	882	ILE	0	0.041	0.040	32.332	0.000	0.000	0.000	0.000	0.000	0.000
64	A	883	LEU	0	-0.049	-0.016	30.652	0.010	0.010	0.000	0.000	0.000	0.000
65	A	884	ARG	1	0.887	0.900	34.570	0.029	0.029	0.000	0.000	0.000	0.000
66	A	885	THR	0	-0.005	-0.013	30.718	0.002	0.002	0.000	0.000	0.000	0.000
67	A	886	GLU	-1	-0.767	-0.888	31.636	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	887	LYS	1	0.922	0.958	24.046	0.028	0.028	0.000	0.000	0.000	0.000
69	A	888	PHE	0	0.051	0.032	29.768	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	889	LEU	0	0.011	0.015	31.299	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	890	LYS	1	0.871	0.928	30.906	0.036	0.036	0.000	0.000	0.000	0.000
72	A	891	SER	0	-0.005	0.025	28.839	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	892	LEU	0	-0.005	0.000	30.246	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	893	SER	0	-0.066	-0.055	32.531	0.003	0.003	0.000	0.000	0.000	0.000
75	A	894	PHE	0	0.001	-0.003	26.256	0.001	0.001	0.000	0.000	0.000	0.000
76	A	895	GLU	-1	-0.875	-0.895	29.628	-0.107	-0.107	0.000	0.000	0.000	0.000
77	A	896	PRO	0	-0.040	-0.028	29.178	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	897	LEU	0	-0.007	-0.027	27.878	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	898	LYS	1	0.869	0.932	25.918	0.252	0.252	0.000	0.000	0.000	0.000
80	A	899	PHE	0	0.079	0.034	24.592	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	900	ALA	0	0.020	0.004	26.984	0.006	0.006	0.000	0.000	0.000	0.000
82	A	901	LEU	0	0.008	0.003	23.147	0.004	0.004	0.000	0.000	0.000	0.000
83	A	902	LYS	1	0.936	0.984	26.156	0.135	0.135	0.000	0.000	0.000	0.000
84	A	903	PRO	0	0.017	-0.013	23.160	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	904	GLU	-1	-0.871	-0.958	22.322	-0.117	-0.117	0.000	0.000	0.000	0.000
86	A	905	PHE	0	0.019	0.033	19.033	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	906	ILE	0	-0.003	0.002	16.790	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	907	ILE	0	-0.032	-0.017	18.062	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	908	ASP	-1	-0.823	-0.895	19.530	-0.186	-0.186	0.000	0.000	0.000	0.000
90	A	909	LEU	0	-0.003	0.008	15.599	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	910	LEU	0	0.007	-0.003	12.894	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	911	LYS	1	0.754	0.867	15.562	0.157	0.157	0.000	0.000	0.000	0.000
93	A	912	GLN	0	-0.007	-0.013	17.915	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	913	ILE	0	0.052	0.035	11.512	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	914	HIS	0	-0.099	-0.048	10.706	-0.055	-0.055	0.000	0.000	0.000	0.000
96	A	915	SER	0	-0.031	-0.004	14.614	0.101	0.101	0.000	0.000	0.000	0.000
97	A	916	LYS	1	0.912	0.942	16.582	0.115	0.115	0.000	0.000	0.000	0.000
98	A	917	LYS	1	0.947	0.971	20.416	0.072	0.072	0.000	0.000	0.000	0.000
99	A	918	ASP	-1	-0.739	-0.863	21.142	-0.171	-0.171	0.000	0.000	0.000	0.000
100	A	919	LYS	1	0.855	0.917	22.173	0.145	0.145	0.000	0.000	0.000	0.000
101	A	920	LEU	0	0.010	0.022	14.492	0.011	0.011	0.000	0.000	0.000	0.000
102	A	921	SER	0	-0.051	-0.012	18.485	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	922	GLN	0	0.071	0.013	17.606	-0.089	-0.089	0.000	0.000	0.000	0.000
104	A	923	ILE	0	0.028	0.016	14.305	0.041	0.041	0.000	0.000	0.000	0.000
105	A	924	ASN	0	-0.035	-0.009	18.928	0.007	0.007	0.000	0.000	0.000	0.000
106	A	925	ILE	0	0.003	0.033	20.169	0.030	0.030	0.000	0.000	0.000	0.000
107	A	926	ASN	0	0.030	0.018	21.849	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	927	LEU	0	-0.008	-0.028	21.628	0.006	0.006	0.000	0.000	0.000	0.000
109	A	928	PHE	0	-0.013	-0.009	25.190	0.009	0.009	0.000	0.000	0.000	0.000
110	A	929	ASP	-1	-0.847	-0.885	27.913	-0.174	-0.174	0.000	0.000	0.000	0.000
111	A	930	TYR	0	-0.113	-0.107	24.610	0.009	0.009	0.000	0.000	0.000	0.000
112	A	931	GLU	-1	-0.897	-0.942	28.259	-0.155	-0.155	0.000	0.000	0.000	0.000
113	A	932	ILE	0	-0.062	-0.015	28.641	0.014	0.014	0.000	0.000	0.000	0.000
114	A	933	ASN	0	0.014	-0.010	31.995	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	934	GLY	0	-0.019	-0.020	35.742	0.005	0.005	0.000	0.000	0.000	0.000
116	A	935	ILE	0	-0.036	-0.016	32.848	0.004	0.004	0.000	0.000	0.000	0.000
117	A	936	ASN	0	0.080	0.051	34.249	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	937	GLU	-1	-0.817	-0.915	35.515	-0.142	-0.142	0.000	0.000	0.000	0.000
119	A	938	SER	0	-0.064	-0.036	36.675	0.002	0.002	0.000	0.000	0.000	0.000
120	A	939	ILE	0	0.001	-0.007	36.160	0.002	0.002	0.000	0.000	0.000	0.000
121	A	940	ILE	0	0.090	0.036	31.323	0.003	0.003	0.000	0.000	0.000	0.000
122	A	941	SER	0	-0.040	0.008	34.529	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	942	LYS	1	0.948	0.973	36.410	0.085	0.085	0.000	0.000	0.000	0.000
124	A	943	THR	0	-0.053	-0.030	33.347	0.001	0.001	0.000	0.000	0.000	0.000
125	A	944	LYS	1	0.926	0.949	33.847	0.147	0.147	0.000	0.000	0.000	0.000
126	A	945	LEU	0	-0.072	-0.015	35.950	0.002	0.002	0.000	0.000	0.000	0.000
127	A	946	PRO	0	0.000	0.005	38.266	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	947	THR	0	0.026	0.022	40.039	0.004	0.004	0.000	0.000	0.000	0.000
129	A	948	LYS	1	0.847	0.910	34.252	0.090	0.090	0.000	0.000	0.000	0.000
130	A	949	VAL	0	-0.016	-0.003	40.254	0.003	0.003	0.000	0.000	0.000	0.000
131	A	950	PHE	0	-0.011	-0.018	41.261	0.003	0.003	0.000	0.000	0.000	0.000
132	A	951	GLU	-1	-0.835	-0.907	41.893	-0.065	-0.065	0.000	0.000	0.000	0.000
133	A	952	ARG	1	0.843	0.917	40.600	0.078	0.078	0.000	0.000	0.000	0.000
134	A	953	ALA	0	-0.051	-0.009	46.476	0.002	0.002	0.000	0.000	0.000	0.000
135	A	954	ASN	0	-0.014	-0.013	48.285	0.003	0.003	0.000	0.000	0.000	0.000
136	A	955	ILE	0	-0.040	-0.015	47.191	0.004	0.004	0.000	0.000	0.000	0.000
137	A	956	ARG	1	0.985	0.994	44.877	0.047	0.047	0.000	0.000	0.000	0.000
138	A	957	CYS	0	-0.035	-0.011	46.605	0.001	0.001	0.000	0.000	0.000	0.000
139	A	958	ILE	0	0.011	0.016	45.612	0.001	0.001	0.000	0.000	0.000	0.000
140	A	959	ASN	0	-0.015	-0.008	48.670	0.004	0.004	0.000	0.000	0.000	0.000
141	A	960	LEU	0	0.042	0.019	43.717	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	961	VAL	0	-0.030	-0.005	48.241	0.002	0.002	0.000	0.000	0.000	0.000
143	A	962	ASN	0	0.029	-0.021	47.032	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	963	ASP	-1	-0.914	-0.944	46.710	0.004	0.004	0.000	0.000	0.000	0.000
145	A	964	ILE	0	0.008	0.013	43.161	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	965	PRO	0	-0.007	-0.017	43.315	0.003	0.003	0.000	0.000	0.000	0.000
147	A	966	GLY	0	0.021	0.014	39.344	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	967	GLY	0	0.008	0.022	38.940	0.002	0.002	0.000	0.000	0.000	0.000
149	A	968	VAL	0	0.019	-0.025	40.809	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	969	ASP	-1	-0.886	-0.935	37.142	0.008	0.008	0.000	0.000	0.000	0.000
151	A	970	THR	0	0.014	0.020	34.660	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	971	ILE	0	-0.020	-0.011	36.745	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	972	GLY	0	0.028	0.004	39.587	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	973	SER	0	-0.012	0.005	34.317	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	974	VAL	0	0.016	0.004	34.943	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	975	LEU	0	-0.008	-0.017	36.615	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	976	LYS	1	0.914	0.971	37.680	0.022	0.022	0.000	0.000	0.000	0.000
158	A	977	ALA	0	0.030	0.034	34.134	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	978	HIS	0	-0.084	-0.058	35.567	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	979	GLY	0	0.015	-0.009	38.622	0.000	0.000	0.000	0.000	0.000	0.000
161	A	980	ILE	0	-0.091	-0.030	40.942	0.003	0.003	0.000	0.000	0.000	0.000
162	A	981	GLU	-1	-0.880	-0.938	41.938	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	982	LYS	1	0.920	0.950	43.638	0.024	0.024	0.000	0.000	0.000	0.000
164	A	983	ILE	0	-0.024	-0.018	41.990	0.000	0.000	0.000	0.000	0.000	0.000
165	A	984	ASN	0	-0.053	-0.030	45.283	0.004	0.004	0.000	0.000	0.000	0.000
166	A	985	VAL	0	0.028	0.017	45.082	0.000	0.000	0.000	0.000	0.000	0.000
167	A	986	LEU	0	0.002	0.006	48.202	0.002	0.002	0.000	0.000	0.000	0.000
168	A	987	ARG	1	0.893	0.940	50.898	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	988	SER	0	0.002	0.030	52.427	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	989	LYS	1	0.940	0.931	54.081	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	990	LYS	1	0.951	0.955	53.027	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	991	CYS	0	-0.098	-0.005	55.168	0.000	0.000	0.000	0.000	0.000	0.000
173	A	992	THR	0	0.067	0.022	57.229	0.000	0.000	0.000	0.000	0.000	0.000
174	A	993	PHE	0	0.025	-0.004	58.706	0.000	0.000	0.000	0.000	0.000	0.000
175	A	994	GLU	-1	-0.783	-0.882	59.183	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	995	ASP	-1	-0.800	-0.874	54.728	0.001	0.001	0.000	0.000	0.000	0.000
177	A	996	ILE	0	-0.097	-0.038	54.305	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	997	ILE	0	0.003	0.003	49.634	0.000	0.000	0.000	0.000	0.000	0.000
179	A	998	PRO	0	-0.016	-0.015	54.100	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	999	ASN	0	-0.055	-0.043	51.012	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	1000	ASP	-1	-0.948	-0.963	52.854	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	1001	VAL	0	0.008	0.003	50.072	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	1009	ILE	0	0.045	0.013	53.718	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	1010	PHE	0	-0.055	-0.027	54.295	0.002	0.002	0.000	0.000	0.000	0.000
185	A	1011	LYS	1	0.985	1.034	55.332	0.017	0.017	0.000	0.000	0.000	0.000
186	A	1012	TYR	0	-0.046	-0.062	55.477	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1013	VAL	0	0.053	0.025	50.303	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1014	LEU	0	-0.052	-0.031	51.648	0.001	0.001	0.000	0.000	0.000	0.000
189	A	1015	ILE	0	0.027	0.019	45.630	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	1016	VAL	0	-0.048	-0.041	49.687	0.003	0.003	0.000	0.000	0.000	0.000
191	A	1017	THR	0	0.055	0.028	48.626	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	1018	LYS	1	1.003	1.010	50.734	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	1019	ALA	0	0.091	0.042	54.192	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1020	SER	0	-0.085	-0.062	56.979	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1021	GLN	0	-0.010	-0.036	52.418	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1022	VAL	0	0.060	0.047	56.668	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1023	LYS	1	0.977	0.994	58.583	0.003	0.003	0.000	0.000	0.000	0.000
198	A	1024	LYS	1	0.930	0.979	58.733	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1025	PHE	0	0.024	0.003	54.875	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1026	THR	0	-0.012	-0.008	59.803	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1027	LYS	1	0.880	0.937	62.176	0.004	0.004	0.000	0.000	0.000	0.000
202	A	1028	LEU	0	-0.027	-0.013	60.168	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1029	ILE	0	0.047	0.016	58.296	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1030	ASN	0	-0.054	-0.018	62.931	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1031	ASP	-1	-0.872	-0.933	66.133	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	1032	ARG	1	0.779	0.871	64.611	0.005	0.005	0.000	0.000	0.000	0.000
207	A	1033	ASP	-1	-0.774	-0.871	62.937	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	1034	LYS	1	0.965	0.997	65.220	0.011	0.011	0.000	0.000	0.000	0.000
209	A	1035	ASN	0	-0.044	-0.043	67.300	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1036	GLU	-1	-0.825	-0.906	61.874	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	1037	THR	0	-0.028	0.017	59.728	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1038	ILE	0	-0.048	-0.030	57.970	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1039	LEU	0	0.014	0.021	52.000	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1040	ILE	0	-0.024	-0.011	53.877	0.001	0.001	0.000	0.000	0.000	0.000
215	A	1041	VAL	0	0.025	0.014	49.156	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1042	GLU	-1	-0.848	-0.936	49.050	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	1043	TRP	0	0.104	0.029	39.201	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	1044	ASN	0	0.012	0.015	44.418	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	1045	TRP	0	0.069	0.044	45.463	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	1046	CYS	0	-0.019	0.014	42.993	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	1047	VAL	0	-0.023	-0.006	39.837	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	1048	GLU	-1	-0.915	-0.966	41.109	-0.048	-0.048	0.000	0.000	0.000	0.000
223	A	1049	SER	0	0.015	-0.009	43.074	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	1050	ILE	0	-0.030	-0.011	37.222	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	1051	PHE	0	-0.011	-0.015	36.548	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	1052	HIS	0	-0.028	-0.011	39.517	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	1053	LEU	0	-0.054	-0.014	36.503	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	1054	ASN	0	-0.041	-0.039	40.985	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	1055	VAL	0	0.027	0.024	44.767	0.002	0.002	0.000	0.000	0.000	0.000
230	A	1056	ASP	-1	-0.843	-0.915	47.438	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	1057	PHE	0	-0.031	-0.040	50.368	0.003	0.003	0.000	0.000	0.000	0.000
232	A	1058	THR	0	-0.034	-0.006	53.349	0.003	0.003	0.000	0.000	0.000	0.000
233	A	1059	SER	0	-0.006	0.018	51.354	0.003	0.003	0.000	0.000	0.000	0.000
234	A	1060	LYS	1	0.897	0.951	53.984	0.023	0.023	0.000	0.000	0.000	0.000
235	A	1061	LYS	1	0.972	0.977	47.345	0.038	0.038	0.000	0.000	0.000	0.000
236	A	1062	ASN	0	-0.022	-0.011	48.851	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	1063	VAL	0	0.041	0.040	51.526	0.001	0.001	0.000	0.000	0.000	0.000
238	A	1064	LEU	0	-0.042	-0.033	53.318	0.001	0.001	0.000	0.000	0.000	0.000
239	A	1065	TYR	0	-0.028	-0.032	56.264	0.001	0.001	0.000	0.000	0.000	0.000
240	A	1066	GLN	0	0.015	0.004	57.285	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	1067	LYS	1	0.853	0.948	59.182	0.017	0.017	0.000	0.000	0.000	0.000
242	A	1068	LYS	1	1.018	0.990	58.418	0.029	0.029	0.000	0.000	0.000	0.000
243	A	1069	ASN	0	0.028	0.026	62.276	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:820:THR)