FMO DATABASE

FMODB ID: 6NVJZ

Calculation Name: 4CTI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CTI

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEJ4

Base Structure: X-ray

Registration Date: 2023-09-19

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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2379557.083744
FMO2-HF: Nuclear repulsion	2290227.941463
FMO2-HF: Total energy	-89329.142281
FMO2-MP2: Total energy	-89586.12935

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:279:THR)

Summations of interaction energy for fragment #1(A:279: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.
-5.15	-1.793	-0.021	-1.784	-1.552	0.001

Interaction energy analysis for fragmet #1(A:279:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.012

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	281	THR	0	0.036	0.010	3.675	-3.555	-0.198	-0.021	-1.784	-1.552	0.001
4	A	282	ARG	1	0.867	0.921	5.316	-1.848	-1.848	0.000	0.000	0.000	0.000
5	A	283	PRO	0	0.036	0.010	5.576	-0.221	-0.221	0.000	0.000	0.000	0.000
6	A	284	ILE	0	0.023	0.023	7.118	-0.174	-0.174	0.000	0.000	0.000	0.000
7	A	285	ILE	0	0.000	0.022	9.629	-0.215	-0.215	0.000	0.000	0.000	0.000
8	A	286	GLU	-1	-0.734	-0.837	10.299	0.332	0.332	0.000	0.000	0.000	0.000
9	A	287	LEU	0	-0.016	0.002	12.565	-0.092	-0.092	0.000	0.000	0.000	0.000
10	A	288	SER	0	-0.018	-0.015	13.597	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	289	ASN	0	-0.037	-0.029	15.653	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	290	THR	0	-0.051	-0.031	16.621	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	291	PHE	0	-0.011	-0.026	16.922	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	292	ASP	-1	-0.839	-0.904	19.677	0.420	0.420	0.000	0.000	0.000	0.000
15	A	293	LYS	1	0.915	0.951	19.951	-0.301	-0.301	0.000	0.000	0.000	0.000
16	A	294	ILE	0	-0.027	-0.015	21.712	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	295	ALA	0	-0.045	-0.021	24.435	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	296	GLU	-1	-0.951	-0.972	26.033	0.220	0.220	0.000	0.000	0.000	0.000
19	A	297	GLY	0	0.018	0.019	27.964	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	298	ASN	0	-0.010	0.000	26.202	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	299	LEU	0	-0.026	-0.032	26.134	0.008	0.008	0.000	0.000	0.000	0.000
22	A	300	GLU	-1	-0.799	-0.898	27.294	0.060	0.060	0.000	0.000	0.000	0.000
23	A	301	ALA	0	-0.076	-0.016	22.815	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	302	GLU	-1	-0.950	-0.977	18.918	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	303	VAL	0	-0.005	0.002	17.859	0.036	0.036	0.000	0.000	0.000	0.000
26	A	304	PRO	0	0.061	0.040	14.404	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	305	HIS	0	-0.044	-0.063	9.298	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	306	GLN	0	0.043	0.007	12.974	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	307	ASN	0	-0.039	-0.001	14.797	0.007	0.007	0.000	0.000	0.000	0.000
30	A	308	ARG	1	0.820	0.896	5.755	0.281	0.281	0.000	0.000	0.000	0.000
31	A	309	ALA	0	0.004	-0.017	11.631	0.111	0.111	0.000	0.000	0.000	0.000
32	A	310	ASP	-1	-0.737	-0.816	7.831	-0.209	-0.209	0.000	0.000	0.000	0.000
33	A	311	GLU	-1	-0.851	-0.946	9.757	0.266	0.266	0.000	0.000	0.000	0.000
34	A	312	ILE	0	-0.007	0.000	7.381	0.037	0.037	0.000	0.000	0.000	0.000
35	A	313	GLY	0	0.056	0.018	11.361	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	314	ILE	0	-0.038	-0.011	13.279	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	315	LEU	0	0.012	0.020	13.588	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	316	ALA	0	0.059	0.034	14.382	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	317	LYS	1	0.824	0.890	15.623	0.083	0.083	0.000	0.000	0.000	0.000
40	A	318	SER	0	-0.084	-0.063	18.948	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	319	ILE	0	0.021	0.023	16.790	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	320	GLU	-1	-0.740	-0.819	20.553	0.046	0.046	0.000	0.000	0.000	0.000
43	A	321	ARG	1	0.844	0.921	21.327	-0.093	-0.093	0.000	0.000	0.000	0.000
44	A	322	LEU	0	-0.005	0.005	23.647	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	323	ARG	1	0.876	0.914	23.512	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	324	ARG	1	0.849	0.897	24.625	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	325	SER	0	-0.035	-0.009	28.526	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	326	LEU	0	0.010	-0.010	27.139	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	327	LYS	1	0.851	0.933	30.292	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	328	GLN	0	-0.032	-0.015	31.984	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	329	LEU	0	-0.021	-0.015	33.002	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	330	ALA	0	-0.021	-0.009	33.953	0.005	0.005	0.000	0.000	0.000	0.000
53	A	331	ASP	-1	-0.819	-0.927	35.699	0.057	0.057	0.000	0.000	0.000	0.000
54	A	332	ASP	-1	-0.856	-0.921	37.921	0.042	0.042	0.000	0.000	0.000	0.000
55	A	333	ARG	1	0.761	0.887	33.856	-0.098	-0.098	0.000	0.000	0.000	0.000
56	A	334	THR	0	0.024	-0.011	40.347	0.001	0.001	0.000	0.000	0.000	0.000
57	A	335	LEU	0	-0.022	-0.007	43.409	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	336	LEU	0	0.016	0.008	44.076	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	337	MET	0	0.027	0.006	46.229	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	338	ALA	0	0.010	0.013	47.948	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	339	GLY	0	0.018	0.011	49.139	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	340	VAL	0	0.008	0.000	50.354	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	341	SER	0	0.017	0.010	52.383	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	342	HIS	0	-0.040	-0.021	53.807	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	343	ASP	-1	-0.894	-0.957	54.307	0.029	0.029	0.000	0.000	0.000	0.000
66	A	344	LEU	0	-0.021	-0.014	56.046	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	345	ARG	1	0.949	0.982	54.532	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	346	THR	0	0.043	0.034	60.149	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	347	PRO	0	-0.083	-0.028	61.199	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	348	LEU	0	0.084	0.044	60.423	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	349	THR	0	-0.005	-0.011	63.444	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	350	ARG	1	0.865	0.913	64.506	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	351	ILE	0	-0.003	0.004	65.874	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	352	ARG	1	0.829	0.882	64.881	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	353	LEU	0	-0.043	-0.024	69.605	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	354	ALA	0	-0.021	-0.010	72.011	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	355	THR	0	-0.006	-0.032	72.072	0.000	0.000	0.000	0.000	0.000	0.000
78	A	356	GLU	-1	-0.884	-0.917	73.754	0.022	0.022	0.000	0.000	0.000	0.000
79	A	357	MET	0	-0.091	-0.035	76.508	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	358	MET	0	-0.070	-0.008	76.300	0.000	0.000	0.000	0.000	0.000	0.000
81	A	359	SER	0	-0.064	-0.059	79.724	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	360	GLU	-1	-0.881	-0.956	82.107	0.020	0.020	0.000	0.000	0.000	0.000
83	A	361	GLN	0	-0.114	-0.060	83.314	0.000	0.000	0.000	0.000	0.000	0.000
84	A	362	ASP	-1	-0.811	-0.878	79.736	0.021	0.021	0.000	0.000	0.000	0.000
85	A	363	GLY	0	0.062	0.034	78.712	0.001	0.001	0.000	0.000	0.000	0.000
86	A	364	TYR	0	0.010	-0.004	77.403	0.001	0.001	0.000	0.000	0.000	0.000
87	A	365	LEU	0	-0.019	-0.005	75.239	0.001	0.001	0.000	0.000	0.000	0.000
88	A	366	ALA	0	0.042	0.020	73.816	0.001	0.001	0.000	0.000	0.000	0.000
89	A	367	GLU	-1	-0.883	-0.932	72.970	0.029	0.029	0.000	0.000	0.000	0.000
90	A	368	SER	0	-0.080	-0.045	70.518	0.001	0.001	0.000	0.000	0.000	0.000
91	A	369	ILE	0	0.037	0.017	69.147	0.001	0.001	0.000	0.000	0.000	0.000
92	A	370	ASN	0	-0.034	-0.019	68.081	0.001	0.001	0.000	0.000	0.000	0.000
93	A	371	LYS	1	0.869	0.930	67.104	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	372	ASP	-1	-0.825	-0.910	65.393	0.035	0.035	0.000	0.000	0.000	0.000
95	A	373	ILE	0	-0.048	-0.024	63.477	0.001	0.001	0.000	0.000	0.000	0.000
96	A	374	GLU	-1	-0.791	-0.865	62.284	0.033	0.033	0.000	0.000	0.000	0.000
97	A	375	GLU	-1	-0.966	-0.972	60.295	0.045	0.045	0.000	0.000	0.000	0.000
98	A	376	CYS	0	-0.067	-0.042	59.033	0.002	0.002	0.000	0.000	0.000	0.000
99	A	377	ASN	0	-0.059	-0.038	57.585	0.002	0.002	0.000	0.000	0.000	0.000
100	A	378	ALA	0	0.034	0.017	56.557	0.002	0.002	0.000	0.000	0.000	0.000
101	A	379	ILE	0	-0.008	-0.001	54.111	0.003	0.003	0.000	0.000	0.000	0.000
102	A	380	ILE	0	-0.036	-0.020	52.939	0.003	0.003	0.000	0.000	0.000	0.000
103	A	381	GLU	-1	-0.946	-0.975	51.754	0.041	0.041	0.000	0.000	0.000	0.000
104	A	382	GLN	0	-0.003	-0.003	51.044	0.001	0.001	0.000	0.000	0.000	0.000
105	A	383	PHE	0	0.012	-0.002	45.620	0.004	0.004	0.000	0.000	0.000	0.000
106	A	384	ILE	0	-0.028	-0.017	47.133	0.003	0.003	0.000	0.000	0.000	0.000
107	A	385	ASP	-1	-0.826	-0.919	46.458	0.058	0.058	0.000	0.000	0.000	0.000
108	A	386	TYR	0	0.014	0.006	41.783	0.004	0.004	0.000	0.000	0.000	0.000
109	A	387	LEU	0	-0.033	-0.002	42.624	0.005	0.005	0.000	0.000	0.000	0.000
110	A	388	ARG	1	0.913	0.950	41.520	-0.048	-0.048	0.000	0.000	0.000	0.000
111	A	389	THR	0	-0.091	-0.059	41.326	0.002	0.002	0.000	0.000	0.000	0.000
112	A	390	GLY	0	0.012	0.019	37.827	0.006	0.006	0.000	0.000	0.000	0.000
113	A	391	GLN	0	-0.080	-0.030	36.932	0.001	0.001	0.000	0.000	0.000	0.000
114	A	392	GLU	-1	-0.784	-0.858	36.061	0.081	0.081	0.000	0.000	0.000	0.000
115	A	393	MET	0	0.009	0.011	35.878	0.003	0.003	0.000	0.000	0.000	0.000
116	A	394	PRO	0	0.005	-0.006	31.840	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	395	MET	0	-0.028	0.011	34.446	0.000	0.000	0.000	0.000	0.000	0.000
118	A	396	GLU	-1	-0.838	-0.917	36.086	0.052	0.052	0.000	0.000	0.000	0.000
119	A	397	MET	0	-0.027	-0.025	38.037	0.008	0.008	0.000	0.000	0.000	0.000
120	A	398	ALA	0	0.024	0.014	39.841	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	399	ASP	-1	-0.756	-0.880	43.553	0.045	0.045	0.000	0.000	0.000	0.000
122	A	400	LEU	0	0.018	0.004	45.193	0.000	0.000	0.000	0.000	0.000	0.000
123	A	401	ASN	0	0.041	0.005	47.726	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	402	ALA	0	-0.005	0.002	49.554	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	403	VAL	0	-0.025	-0.014	46.993	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	404	LEU	0	-0.014	-0.017	50.243	0.000	0.000	0.000	0.000	0.000	0.000
127	A	405	GLY	0	0.005	0.003	52.478	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	406	GLU	-1	-0.844	-0.905	50.636	0.036	0.036	0.000	0.000	0.000	0.000
129	A	407	VAL	0	-0.045	-0.021	52.092	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	408	ILE	0	-0.020	0.006	55.145	0.000	0.000	0.000	0.000	0.000	0.000
131	A	409	ALA	0	-0.056	-0.012	58.096	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	417	GLU	-1	-0.979	-0.992	66.008	0.033	0.033	0.000	0.000	0.000	0.000
133	A	418	ILE	0	0.016	0.003	59.960	0.002	0.002	0.000	0.000	0.000	0.000
134	A	419	GLU	-1	-0.837	-0.892	62.409	0.037	0.037	0.000	0.000	0.000	0.000
135	A	420	THR	0	-0.008	-0.019	59.386	0.001	0.001	0.000	0.000	0.000	0.000
136	A	421	ALA	0	-0.032	-0.009	58.731	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	422	LEU	0	0.015	0.007	54.321	0.002	0.002	0.000	0.000	0.000	0.000
138	A	423	TYR	0	0.009	0.006	50.716	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	424	PRO	0	-0.044	-0.027	52.976	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	425	GLY	0	0.044	0.019	49.876	0.003	0.003	0.000	0.000	0.000	0.000
141	A	426	SER	0	-0.108	-0.067	49.151	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	427	ILE	0	-0.054	-0.024	42.203	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	428	GLU	-1	-0.855	-0.914	43.747	0.054	0.054	0.000	0.000	0.000	0.000
144	A	429	VAL	0	0.001	-0.008	39.940	0.004	0.004	0.000	0.000	0.000	0.000
145	A	430	LYS	1	0.840	0.920	33.713	-0.079	-0.079	0.000	0.000	0.000	0.000
146	A	431	MET	0	-0.033	-0.019	37.894	0.006	0.006	0.000	0.000	0.000	0.000
147	A	432	HIS	0	0.068	0.039	38.482	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	433	PRO	0	0.021	0.019	41.131	0.001	0.001	0.000	0.000	0.000	0.000
149	A	434	LEU	0	-0.022	-0.014	43.849	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	435	SER	0	-0.046	-0.057	41.218	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	436	ILE	0	0.040	0.022	42.284	0.001	0.001	0.000	0.000	0.000	0.000
152	A	437	LYS	1	0.801	0.884	45.814	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	438	ARG	1	0.883	0.970	42.675	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	439	ALA	0	0.022	0.009	46.045	0.000	0.000	0.000	0.000	0.000	0.000
155	A	440	VAL	0	0.048	0.019	48.145	0.000	0.000	0.000	0.000	0.000	0.000
156	A	441	ALA	0	0.013	0.012	51.184	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	442	ASN	0	-0.058	-0.046	50.137	0.000	0.000	0.000	0.000	0.000	0.000
158	A	443	MET	0	-0.024	-0.011	48.447	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	444	VAL	0	0.033	0.020	53.208	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	445	VAL	0	-0.020	-0.005	55.495	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	446	ASN	0	-0.044	-0.032	54.715	0.000	0.000	0.000	0.000	0.000	0.000
162	A	447	ALA	0	0.000	-0.005	56.793	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	448	ALA	0	0.027	0.006	58.987	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	449	ARG	1	0.877	0.946	57.002	-0.048	-0.048	0.000	0.000	0.000	0.000
165	A	450	TYR	0	-0.059	-0.035	59.686	0.000	0.000	0.000	0.000	0.000	0.000
166	A	451	GLY	0	0.061	0.033	62.166	0.001	0.001	0.000	0.000	0.000	0.000
167	A	452	ASN	0	-0.120	-0.083	63.532	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	453	GLY	0	-0.006	-0.001	65.817	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	454	TRP	0	-0.046	-0.019	63.469	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	455	ILE	0	0.007	-0.004	58.919	0.002	0.002	0.000	0.000	0.000	0.000
171	A	456	LYS	1	0.820	0.906	59.672	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	457	VAL	0	0.008	0.002	54.831	0.003	0.003	0.000	0.000	0.000	0.000
173	A	458	SER	0	-0.033	-0.026	55.050	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	459	SER	0	-0.008	-0.023	51.249	0.003	0.003	0.000	0.000	0.000	0.000
175	A	460	GLY	0	-0.002	-0.003	50.565	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	461	THR	0	-0.055	-0.026	47.251	0.003	0.003	0.000	0.000	0.000	0.000
177	A	462	GLU	-1	-0.836	-0.903	45.566	0.078	0.078	0.000	0.000	0.000	0.000
178	A	463	PRO	0	-0.065	-0.039	42.104	0.002	0.002	0.000	0.000	0.000	0.000
179	A	464	ASN	0	-0.016	-0.010	40.443	0.000	0.000	0.000	0.000	0.000	0.000
180	A	465	ARG	1	0.804	0.921	40.904	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	466	ALA	0	0.056	0.018	42.194	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	467	TRP	0	-0.014	-0.002	44.498	0.000	0.000	0.000	0.000	0.000	0.000
183	A	468	PHE	0	0.020	0.011	45.496	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	469	GLN	0	0.007	0.012	49.719	0.006	0.006	0.000	0.000	0.000	0.000
185	A	470	VAL	0	-0.016	-0.005	52.514	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	471	GLU	-1	-0.858	-0.907	55.190	0.053	0.053	0.000	0.000	0.000	0.000
187	A	472	ASP	-1	-0.750	-0.879	58.084	0.044	0.044	0.000	0.000	0.000	0.000
188	A	473	ASP	-1	-0.851	-0.897	61.333	0.044	0.044	0.000	0.000	0.000	0.000
189	A	474	GLY	0	0.025	0.039	62.972	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	475	PRO	0	-0.093	-0.041	61.524	0.002	0.002	0.000	0.000	0.000	0.000
191	A	499	SER	0	0.027	0.006	51.534	0.001	0.001	0.000	0.000	0.000	0.000
192	A	500	GLY	0	0.055	0.009	53.497	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	501	THR	0	0.037	0.032	53.415	0.001	0.001	0.000	0.000	0.000	0.000
194	A	502	GLY	0	0.026	0.016	51.170	0.002	0.002	0.000	0.000	0.000	0.000
195	A	503	LEU	0	-0.041	-0.012	47.966	0.004	0.004	0.000	0.000	0.000	0.000
196	A	504	GLY	0	0.090	0.039	48.542	0.002	0.002	0.000	0.000	0.000	0.000
197	A	505	LEU	0	0.003	-0.003	49.073	0.001	0.001	0.000	0.000	0.000	0.000
198	A	506	ALA	0	-0.018	0.002	45.082	0.004	0.004	0.000	0.000	0.000	0.000
199	A	507	ILE	0	-0.031	-0.013	44.261	0.005	0.005	0.000	0.000	0.000	0.000
200	A	508	VAL	0	-0.007	-0.003	44.488	0.002	0.002	0.000	0.000	0.000	0.000
201	A	509	GLN	0	-0.038	-0.036	41.101	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	510	ARG	1	0.810	0.899	37.112	-0.111	-0.111	0.000	0.000	0.000	0.000
203	A	511	ILE	0	0.011	0.005	39.604	0.004	0.004	0.000	0.000	0.000	0.000
204	A	512	VAL	0	0.003	0.001	40.281	0.001	0.001	0.000	0.000	0.000	0.000
205	A	513	ASP	-1	-0.780	-0.858	37.105	0.124	0.124	0.000	0.000	0.000	0.000
206	A	514	ASN	0	-0.098	-0.065	35.639	0.014	0.014	0.000	0.000	0.000	0.000
207	A	515	HIS	0	-0.050	-0.027	35.560	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	516	ASN	0	-0.084	-0.039	32.525	0.008	0.008	0.000	0.000	0.000	0.000
209	A	517	GLY	0	0.017	0.016	35.616	0.000	0.000	0.000	0.000	0.000	0.000
210	A	518	MET	0	-0.044	-0.022	39.109	0.008	0.008	0.000	0.000	0.000	0.000
211	A	519	LEU	0	-0.006	-0.001	41.855	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	520	GLU	-1	-0.829	-0.891	45.344	0.078	0.078	0.000	0.000	0.000	0.000
213	A	521	LEU	0	-0.008	-0.014	48.236	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	522	GLY	0	0.009	-0.002	51.683	0.002	0.002	0.000	0.000	0.000	0.000
215	A	523	THR	0	-0.029	-0.006	54.696	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	524	SER	0	-0.059	-0.040	57.884	0.001	0.001	0.000	0.000	0.000	0.000
217	A	525	GLU	-1	-0.884	-0.941	60.446	0.043	0.043	0.000	0.000	0.000	0.000
218	A	526	ARG	1	0.740	0.852	63.759	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	527	GLY	0	0.038	0.038	62.879	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	528	GLY	0	-0.007	-0.004	60.942	0.002	0.002	0.000	0.000	0.000	0.000
221	A	529	LEU	0	0.024	0.011	55.271	0.002	0.002	0.000	0.000	0.000	0.000
222	A	530	SER	0	-0.006	-0.009	55.496	0.000	0.000	0.000	0.000	0.000	0.000
223	A	531	ILE	0	-0.016	-0.016	50.589	0.003	0.003	0.000	0.000	0.000	0.000
224	A	532	ARG	1	0.794	0.880	48.562	-0.069	-0.069	0.000	0.000	0.000	0.000
225	A	533	ALA	0	0.008	0.013	45.417	0.004	0.004	0.000	0.000	0.000	0.000
226	A	534	TRP	0	-0.059	-0.052	42.859	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	535	LEU	0	0.046	0.017	38.543	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:279:THR)