FMO DATABASE

FMODB ID: 5J14Z

Calculation Name: 1IJQ-A-Xray372

Preferred Name: LDL receptor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1IJQ

Chain ID: A

ChEMBL ID: CHEMBL3311

UniProt ID: P01130

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	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	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4781095.345982
FMO2-HF: Nuclear repulsion	4658365.596008
FMO2-HF: Total energy	-122729.749974
FMO2-MP2: Total energy	-123085.586491

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:377:ILE)

Summations of interaction energy for fragment #1(A:377:ILE)

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.
-14.971	-6.787	4.13	-4.089	-8.223	-0.02

Interaction energy analysis for fragmet #1(A:377:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.018

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	379	TYR	0	-0.060	-0.071	2.690	-6.794	-1.550	3.551	-2.804	-5.991	-0.016
4	A	380	LEU	0	0.000	0.002	4.681	0.614	0.665	-0.001	-0.009	-0.041	0.000
5	A	381	PHE	0	-0.002	-0.014	6.976	-0.144	-0.144	0.000	0.000	0.000	0.000
6	A	382	PHE	0	0.037	0.001	10.707	0.132	0.132	0.000	0.000	0.000	0.000
7	A	383	THR	0	0.021	0.016	14.189	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	384	ASN	0	0.013	-0.008	17.416	0.007	0.007	0.000	0.000	0.000	0.000
9	A	385	ARG	1	0.934	0.980	19.339	0.217	0.217	0.000	0.000	0.000	0.000
10	A	386	HIS	0	-0.056	-0.053	22.157	0.022	0.022	0.000	0.000	0.000	0.000
11	A	387	GLU	-1	-0.804	-0.853	17.484	-0.475	-0.475	0.000	0.000	0.000	0.000
12	A	388	VAL	0	0.008	0.013	13.611	0.023	0.023	0.000	0.000	0.000	0.000
13	A	389	ARG	1	0.827	0.905	13.018	0.452	0.452	0.000	0.000	0.000	0.000
14	A	390	LYS	1	0.836	0.921	5.308	3.011	3.011	0.000	0.000	0.000	0.000
15	A	391	MET	0	-0.015	0.010	7.562	0.154	0.154	0.000	0.000	0.000	0.000
16	A	392	THR	0	-0.018	-0.024	2.714	-0.806	-0.377	0.399	-0.156	-0.671	0.000
17	A	393	LEU	0	-0.018	-0.013	4.856	0.308	0.393	-0.001	-0.004	-0.080	0.000
18	A	394	ASP	-1	-0.827	-0.881	4.955	-1.082	-0.993	-0.001	0.000	-0.087	0.000
19	A	395	ARG	1	0.709	0.823	8.132	0.453	0.453	0.000	0.000	0.000	0.000
20	A	396	SER	0	-0.009	-0.017	5.754	-0.111	-0.111	0.000	0.000	0.000	0.000
21	A	397	GLU	-1	-0.793	-0.886	3.220	-6.598	-5.163	0.168	-0.683	-0.920	-0.006
22	A	398	TYR	0	-0.017	-0.013	6.848	0.039	0.039	0.000	0.000	0.000	0.000
23	A	399	THR	0	-0.034	-0.016	9.542	0.118	0.118	0.000	0.000	0.000	0.000
24	A	400	SER	0	-0.005	-0.028	11.911	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	401	LEU	0	-0.036	-0.013	10.433	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	402	ILE	0	-0.006	-0.004	13.544	0.036	0.036	0.000	0.000	0.000	0.000
27	A	403	PRO	0	0.067	0.047	17.134	0.037	0.037	0.000	0.000	0.000	0.000
28	A	404	ASN	0	-0.012	-0.004	19.741	0.023	0.023	0.000	0.000	0.000	0.000
29	A	405	LEU	0	-0.038	0.007	19.909	0.028	0.028	0.000	0.000	0.000	0.000
30	A	406	ARG	1	0.841	0.904	23.651	0.208	0.208	0.000	0.000	0.000	0.000
31	A	407	ASN	0	0.020	-0.009	25.945	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	408	VAL	0	-0.042	0.001	20.353	0.015	0.015	0.000	0.000	0.000	0.000
33	A	409	VAL	0	0.007	-0.009	22.650	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	410	ALA	0	0.001	0.001	20.545	0.005	0.005	0.000	0.000	0.000	0.000
35	A	411	LEU	0	-0.058	-0.040	14.078	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	412	ASP	-1	-0.777	-0.867	16.130	-0.154	-0.154	0.000	0.000	0.000	0.000
37	A	413	THR	0	-0.056	-0.045	12.578	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	414	GLU	-1	-0.755	-0.813	15.071	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	415	VAL	0	0.023	0.004	8.601	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	416	ALA	0	-0.040	-0.029	10.604	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	417	SER	0	-0.053	-0.022	12.070	0.013	0.013	0.000	0.000	0.000	0.000
42	A	418	ASN	0	0.003	0.010	11.083	-0.101	-0.101	0.000	0.000	0.000	0.000
43	A	419	ARG	1	0.817	0.892	12.761	0.120	0.120	0.000	0.000	0.000	0.000
44	A	420	ILE	0	0.002	0.003	13.558	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	421	TYR	0	-0.026	-0.053	16.435	0.030	0.030	0.000	0.000	0.000	0.000
46	A	422	TRP	0	0.029	0.006	18.836	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	423	SER	0	0.019	0.003	20.957	0.020	0.020	0.000	0.000	0.000	0.000
48	A	424	ASP	-1	-0.770	-0.858	23.933	-0.224	-0.224	0.000	0.000	0.000	0.000
49	A	425	LEU	0	0.043	0.010	26.025	0.016	0.016	0.000	0.000	0.000	0.000
50	A	426	SER	0	-0.091	-0.070	28.546	0.013	0.013	0.000	0.000	0.000	0.000
51	A	427	GLN	0	-0.004	-0.011	30.370	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	428	ARG	1	0.843	0.927	30.603	0.105	0.105	0.000	0.000	0.000	0.000
53	A	429	MET	0	-0.018	-0.005	28.648	0.013	0.013	0.000	0.000	0.000	0.000
54	A	430	ILE	0	0.012	0.022	24.364	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	431	CYS	0	-0.049	-0.017	24.024	0.017	0.017	0.000	0.000	0.000	0.000
56	A	432	SER	0	0.045	0.012	20.766	0.001	0.001	0.000	0.000	0.000	0.000
57	A	433	THR	0	-0.011	0.000	17.573	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	434	GLN	0	-0.037	-0.015	15.924	0.031	0.031	0.000	0.000	0.000	0.000
59	A	435	LEU	0	0.001	0.012	11.860	0.018	0.018	0.000	0.000	0.000	0.000
60	A	444	TYR	0	-0.077	-0.080	20.029	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	445	ASP	-1	-0.896	-0.931	23.147	-0.183	-0.183	0.000	0.000	0.000	0.000
62	A	446	THR	0	-0.031	-0.036	25.298	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	447	VAL	0	-0.024	-0.002	24.519	0.011	0.011	0.000	0.000	0.000	0.000
64	A	448	ILE	0	0.013	-0.005	27.896	0.016	0.016	0.000	0.000	0.000	0.000
65	A	449	SER	0	0.017	0.008	30.062	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	450	ARG	1	0.862	0.909	32.848	0.064	0.064	0.000	0.000	0.000	0.000
67	A	451	ASP	-1	-0.809	-0.893	34.854	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	452	ILE	0	0.003	0.025	29.700	0.003	0.003	0.000	0.000	0.000	0.000
69	A	453	GLN	0	-0.060	-0.030	33.473	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	454	ALA	0	0.046	0.018	30.846	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	455	PRO	0	-0.005	0.015	27.178	0.006	0.006	0.000	0.000	0.000	0.000
72	A	456	ASP	-1	-0.803	-0.905	26.057	-0.128	-0.128	0.000	0.000	0.000	0.000
73	A	457	GLY	0	0.023	0.016	23.171	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	458	LEU	0	-0.050	-0.016	20.946	0.014	0.014	0.000	0.000	0.000	0.000
75	A	459	ALA	0	0.010	0.006	20.590	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	460	VAL	0	-0.021	-0.014	18.617	0.012	0.012	0.000	0.000	0.000	0.000
77	A	461	ASP	-1	-0.773	-0.876	19.344	0.066	0.066	0.000	0.000	0.000	0.000
78	A	462	TRP	0	0.006	-0.028	16.279	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	463	ILE	0	-0.075	-0.011	18.364	0.018	0.018	0.000	0.000	0.000	0.000
80	A	464	HIS	0	-0.063	-0.067	20.700	0.005	0.005	0.000	0.000	0.000	0.000
81	A	465	SER	0	-0.033	-0.001	20.515	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	466	ASN	0	-0.053	-0.028	22.595	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	467	ILE	0	-0.005	-0.003	22.613	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	468	TYR	0	0.001	-0.034	24.360	0.009	0.009	0.000	0.000	0.000	0.000
85	A	469	TRP	0	-0.010	-0.014	24.960	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	470	THR	0	-0.021	-0.012	27.025	0.012	0.012	0.000	0.000	0.000	0.000
87	A	471	ASP	-1	-0.752	-0.887	29.048	-0.092	-0.092	0.000	0.000	0.000	0.000
88	A	472	SER	0	-0.034	-0.025	30.742	0.011	0.011	0.000	0.000	0.000	0.000
89	A	473	VAL	0	-0.002	-0.007	32.616	0.004	0.004	0.000	0.000	0.000	0.000
90	A	474	LEU	0	-0.079	-0.043	35.091	0.006	0.006	0.000	0.000	0.000	0.000
91	A	475	GLY	0	0.012	0.031	35.711	0.006	0.006	0.000	0.000	0.000	0.000
92	A	476	THR	0	-0.072	-0.053	33.488	0.006	0.006	0.000	0.000	0.000	0.000
93	A	477	VAL	0	0.057	0.020	29.531	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	478	SER	0	-0.052	-0.025	30.657	0.007	0.007	0.000	0.000	0.000	0.000
95	A	479	VAL	0	0.017	0.015	27.827	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	480	ALA	0	0.020	0.004	28.370	0.000	0.000	0.000	0.000	0.000	0.000
97	A	481	ASP	-1	-0.748	-0.854	27.214	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	482	THR	0	-0.003	-0.013	21.660	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	483	LYS	1	0.897	0.938	23.953	0.087	0.087	0.000	0.000	0.000	0.000
100	A	484	GLY	0	0.040	0.035	27.500	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	485	VAL	0	-0.093	-0.034	30.200	0.004	0.004	0.000	0.000	0.000	0.000
102	A	486	LYS	1	0.848	0.930	31.732	0.033	0.033	0.000	0.000	0.000	0.000
103	A	487	ARG	1	0.861	0.926	31.928	0.061	0.061	0.000	0.000	0.000	0.000
104	A	488	LYS	1	0.801	0.900	33.290	0.023	0.023	0.000	0.000	0.000	0.000
105	A	489	THR	0	-0.016	-0.025	33.734	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	490	LEU	0	-0.061	-0.022	30.927	0.005	0.005	0.000	0.000	0.000	0.000
107	A	491	PHE	0	0.040	0.014	32.929	0.004	0.004	0.000	0.000	0.000	0.000
108	A	492	ARG	1	0.933	0.960	35.886	0.033	0.033	0.000	0.000	0.000	0.000
109	A	493	GLU	-1	-0.819	-0.879	37.802	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	494	ASN	0	0.008	0.001	38.879	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	495	GLY	0	0.028	0.021	39.675	0.003	0.003	0.000	0.000	0.000	0.000
112	A	496	SER	0	-0.115	-0.052	35.571	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	497	LYS	1	0.832	0.910	33.155	0.050	0.050	0.000	0.000	0.000	0.000
114	A	498	PRO	0	-0.050	-0.016	30.468	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	499	ARG	1	0.886	0.941	23.875	0.134	0.134	0.000	0.000	0.000	0.000
116	A	500	ALA	0	0.040	0.050	22.407	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	501	ILE	0	-0.021	-0.027	23.039	0.019	0.019	0.000	0.000	0.000	0.000
118	A	502	VAL	0	-0.002	0.017	19.868	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	503	VAL	0	0.013	-0.005	20.731	0.008	0.008	0.000	0.000	0.000	0.000
120	A	504	ASP	-1	-0.767	-0.885	21.008	0.152	0.152	0.000	0.000	0.000	0.000
121	A	505	PRO	0	0.004	0.004	20.301	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	506	VAL	0	-0.049	-0.012	20.498	0.004	0.004	0.000	0.000	0.000	0.000
123	A	507	HIS	0	-0.067	-0.059	23.191	0.003	0.003	0.000	0.000	0.000	0.000
124	A	508	GLY	0	0.027	0.022	26.038	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	509	PHE	0	-0.036	-0.024	26.526	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	510	MET	0	-0.013	0.010	25.764	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	511	TYR	0	0.003	-0.016	24.775	0.004	0.004	0.000	0.000	0.000	0.000
128	A	512	TRP	0	0.014	0.005	25.622	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	513	THR	0	-0.017	-0.005	25.695	0.010	0.010	0.000	0.000	0.000	0.000
130	A	514	ASP	-1	-0.716	-0.851	28.328	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	515	TRP	0	0.101	0.053	30.590	0.009	0.009	0.000	0.000	0.000	0.000
132	A	516	GLY	0	0.028	0.013	32.923	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	517	THR	0	-0.044	-0.007	36.474	0.000	0.000	0.000	0.000	0.000	0.000
134	A	518	PRO	0	0.023	-0.012	39.153	0.000	0.000	0.000	0.000	0.000	0.000
135	A	519	ALA	0	-0.004	0.022	33.781	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	520	LYS	1	0.770	0.867	33.507	0.027	0.027	0.000	0.000	0.000	0.000
137	A	521	ILE	0	0.003	0.011	27.424	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	522	LYS	1	0.758	0.866	30.389	0.025	0.025	0.000	0.000	0.000	0.000
139	A	523	LYS	1	0.887	0.947	28.994	-0.070	-0.070	0.000	0.000	0.000	0.000
140	A	524	GLY	0	0.045	0.012	30.440	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	525	GLY	0	-0.007	0.005	30.284	0.006	0.006	0.000	0.000	0.000	0.000
142	A	526	LEU	0	-0.007	0.001	25.128	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	527	ASN	0	0.026	0.001	29.432	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	528	GLY	0	-0.007	0.000	32.711	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	529	VAL	0	-0.054	-0.013	34.404	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	530	ASP	-1	-0.902	-0.956	35.228	0.031	0.031	0.000	0.000	0.000	0.000
147	A	531	ILE	0	-0.019	-0.020	34.835	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	532	TYR	0	-0.044	-0.015	33.573	0.003	0.003	0.000	0.000	0.000	0.000
149	A	533	SER	0	0.025	-0.001	34.449	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	534	LEU	0	-0.027	0.000	29.017	0.003	0.003	0.000	0.000	0.000	0.000
151	A	535	VAL	0	-0.022	-0.014	30.087	0.005	0.005	0.000	0.000	0.000	0.000
152	A	536	THR	0	-0.001	-0.037	33.291	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	537	GLU	-1	-0.846	-0.884	36.170	0.007	0.007	0.000	0.000	0.000	0.000
154	A	538	ASN	0	-0.034	-0.027	34.679	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	539	ILE	0	0.010	0.018	30.205	0.001	0.001	0.000	0.000	0.000	0.000
156	A	540	GLN	0	-0.092	-0.054	32.487	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	541	TRP	0	-0.011	-0.023	30.708	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	542	PRO	0	-0.008	0.018	28.108	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	543	ASN	0	-0.010	-0.002	25.099	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	544	GLY	0	0.118	0.056	21.790	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	545	ILE	0	-0.046	-0.047	21.752	0.017	0.017	0.000	0.000	0.000	0.000
162	A	546	THR	0	0.019	0.015	16.551	0.001	0.001	0.000	0.000	0.000	0.000
163	A	547	LEU	0	-0.006	-0.020	18.205	0.013	0.013	0.000	0.000	0.000	0.000
164	A	548	ASP	-1	-0.822	-0.869	17.037	0.354	0.354	0.000	0.000	0.000	0.000
165	A	549	LEU	0	-0.006	-0.014	17.946	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	550	LEU	0	-0.024	-0.008	14.525	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	551	SER	0	-0.080	-0.064	18.902	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	552	GLY	0	0.018	0.026	21.126	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	553	ARG	1	0.760	0.850	21.057	-0.142	-0.142	0.000	0.000	0.000	0.000
170	A	554	LEU	0	0.018	0.007	21.085	0.002	0.002	0.000	0.000	0.000	0.000
171	A	555	TYR	0	0.008	-0.013	19.073	0.013	0.013	0.000	0.000	0.000	0.000
172	A	556	TRP	0	0.015	-0.006	21.724	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	557	VAL	0	0.051	0.033	21.323	0.008	0.008	0.000	0.000	0.000	0.000
174	A	558	ASP	-1	-0.726	-0.876	24.203	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	559	SER	0	0.003	-0.019	26.474	0.002	0.002	0.000	0.000	0.000	0.000
176	A	560	LYS	1	0.881	0.952	28.495	0.040	0.040	0.000	0.000	0.000	0.000
177	A	561	LEU	0	-0.040	-0.029	30.627	0.002	0.002	0.000	0.000	0.000	0.000
178	A	562	HIS	1	0.768	0.904	28.284	0.064	0.064	0.000	0.000	0.000	0.000
179	A	563	SER	0	0.013	-0.004	26.619	0.000	0.000	0.000	0.000	0.000	0.000
180	A	564	ILE	0	0.016	0.022	20.325	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	565	SER	0	-0.017	-0.008	24.341	0.014	0.014	0.000	0.000	0.000	0.000
182	A	566	SER	0	0.022	0.023	23.396	0.005	0.005	0.000	0.000	0.000	0.000
183	A	567	ILE	0	-0.038	-0.016	25.173	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	568	ASP	-1	-0.748	-0.832	25.649	0.132	0.132	0.000	0.000	0.000	0.000
185	A	569	VAL	0	0.013	0.001	24.768	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	570	ASN	0	-0.015	-0.021	27.555	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	571	GLY	0	0.045	0.026	30.500	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	572	GLY	0	-0.021	0.002	31.246	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	573	ASN	0	-0.035	-0.041	29.073	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	574	ARG	1	0.879	0.948	28.931	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	575	LYS	1	0.921	0.959	26.792	-0.112	-0.112	0.000	0.000	0.000	0.000
192	A	576	THR	0	0.024	0.014	26.990	0.002	0.002	0.000	0.000	0.000	0.000
193	A	577	ILE	0	-0.083	-0.027	21.603	0.007	0.007	0.000	0.000	0.000	0.000
194	A	578	LEU	0	0.024	0.007	22.419	0.002	0.002	0.000	0.000	0.000	0.000
195	A	579	GLU	-1	-0.874	-0.946	25.472	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	580	ASP	-1	-0.827	-0.885	25.817	-0.058	-0.058	0.000	0.000	0.000	0.000
197	A	581	GLU	-1	-0.844	-0.922	27.779	-0.058	-0.058	0.000	0.000	0.000	0.000
198	A	582	LYS	1	0.896	0.944	27.945	0.060	0.060	0.000	0.000	0.000	0.000
199	A	583	ARG	1	0.906	0.931	22.274	0.058	0.058	0.000	0.000	0.000	0.000
200	A	584	LEU	0	-0.013	0.017	22.246	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	585	ALA	0	0.014	0.025	25.205	0.010	0.010	0.000	0.000	0.000	0.000
202	A	586	HIS	0	-0.042	-0.051	26.208	0.003	0.003	0.000	0.000	0.000	0.000
203	A	587	PRO	0	0.027	0.031	22.853	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	588	PHE	0	-0.032	-0.011	21.901	0.014	0.014	0.000	0.000	0.000	0.000
205	A	589	SER	0	-0.017	-0.019	18.471	0.024	0.024	0.000	0.000	0.000	0.000
206	A	590	LEU	0	-0.044	-0.018	16.679	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	591	ALA	0	0.005	0.011	12.676	0.005	0.005	0.000	0.000	0.000	0.000
208	A	592	VAL	0	-0.013	-0.013	13.900	0.001	0.001	0.000	0.000	0.000	0.000
209	A	593	PHE	0	0.017	-0.002	6.328	-0.116	-0.116	0.000	0.000	0.000	0.000
210	A	594	GLU	-1	-0.876	-0.927	7.472	1.227	1.227	0.000	0.000	0.000	0.000
211	A	595	ASP	-1	-0.824	-0.898	11.850	0.210	0.210	0.000	0.000	0.000	0.000
212	A	596	LYS	1	0.850	0.917	11.945	-0.273	-0.273	0.000	0.000	0.000	0.000
213	A	597	VAL	0	-0.004	-0.007	14.557	0.027	0.027	0.000	0.000	0.000	0.000
214	A	598	PHE	0	0.009	-0.002	10.452	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	599	TRP	0	-0.023	-0.031	14.431	0.011	0.011	0.000	0.000	0.000	0.000
216	A	600	THR	0	0.008	0.003	16.323	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	601	ASP	-1	-0.779	-0.900	18.610	-0.100	-0.100	0.000	0.000	0.000	0.000
218	A	602	ILE	0	0.028	0.013	22.133	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	603	ILE	0	-0.037	-0.014	24.685	0.003	0.003	0.000	0.000	0.000	0.000
220	A	604	ASN	0	-0.082	-0.057	22.792	0.013	0.013	0.000	0.000	0.000	0.000
221	A	605	GLU	-1	-0.826	-0.898	22.509	-0.219	-0.219	0.000	0.000	0.000	0.000
222	A	606	ALA	0	-0.028	-0.007	18.973	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	607	ILE	0	0.006	-0.004	13.185	0.010	0.010	0.000	0.000	0.000	0.000
224	A	608	PHE	0	0.003	0.004	15.992	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	609	SER	0	-0.012	-0.005	13.261	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	610	ALA	0	0.024	0.018	15.311	0.004	0.004	0.000	0.000	0.000	0.000
227	A	611	ASN	0	0.049	0.024	16.656	0.008	0.008	0.000	0.000	0.000	0.000
228	A	612	ARG	1	0.845	0.895	15.756	-0.317	-0.317	0.000	0.000	0.000	0.000
229	A	613	LEU	0	-0.072	-0.032	19.050	0.003	0.003	0.000	0.000	0.000	0.000
230	A	614	THR	0	-0.011	-0.020	22.079	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	615	GLY	0	0.033	0.031	21.902	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	616	SER	0	-0.035	-0.046	22.023	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	617	ASP	-1	-0.886	-0.926	18.709	0.054	0.054	0.000	0.000	0.000	0.000
234	A	618	VAL	0	-0.035	-0.008	18.158	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	619	ASN	0	-0.047	-0.026	15.214	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	620	LEU	0	-0.012	0.005	16.136	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	621	LEU	0	0.015	-0.001	10.329	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	622	ALA	0	0.053	0.027	13.079	-0.089	-0.089	0.000	0.000	0.000	0.000
239	A	623	GLU	-1	-0.785	-0.858	15.409	-0.292	-0.292	0.000	0.000	0.000	0.000
240	A	624	ASN	0	-0.048	-0.027	19.112	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	625	LEU	0	-0.029	0.003	16.356	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	626	LEU	0	-0.012	-0.011	20.359	0.033	0.033	0.000	0.000	0.000	0.000
243	A	627	SER	0	-0.005	0.001	21.779	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	628	PRO	0	0.023	0.043	18.316	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	629	GLU	-1	-0.893	-0.960	19.726	-0.159	-0.159	0.000	0.000	0.000	0.000
246	A	630	ASP	-1	-0.787	-0.900	18.693	-0.207	-0.207	0.000	0.000	0.000	0.000
247	A	631	MET	0	-0.064	-0.017	12.648	-0.078	-0.078	0.000	0.000	0.000	0.000
248	A	632	VAL	0	0.001	0.022	11.688	0.063	0.063	0.000	0.000	0.000	0.000
249	A	633	LEU	0	-0.017	-0.005	7.391	-0.137	-0.137	0.000	0.000	0.000	0.000
250	A	634	PHE	0	0.007	0.012	6.609	0.253	0.253	0.000	0.000	0.000	0.000
251	A	635	HIS	0	0.118	0.023	3.643	-3.763	-2.912	0.015	-0.433	-0.433	0.002
252	A	636	ASN	0	-0.004	0.003	6.432	0.075	0.075	0.000	0.000	0.000	0.000
253	A	637	LEU	0	-0.017	-0.004	8.252	-0.169	-0.169	0.000	0.000	0.000	0.000
254	A	638	THR	0	-0.043	-0.028	10.148	-0.158	-0.158	0.000	0.000	0.000	0.000
255	A	639	GLN	0	-0.001	0.004	11.935	-0.097	-0.097	0.000	0.000	0.000	0.000
256	A	640	PRO	0	0.005	0.018	13.757	0.039	0.039	0.000	0.000	0.000	0.000
257	A	641	ARG	1	0.948	0.966	14.788	-0.329	-0.329	0.000	0.000	0.000	0.000
258	A	642	GLY	0	0.067	0.020	17.293	0.012	0.012	0.000	0.000	0.000	0.000
259	A	643	VAL	0	-0.061	-0.025	21.093	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	644	ASN	0	0.061	0.043	23.720	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	645	TRP	0	0.022	-0.029	25.198	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	646	CYS	0	-0.055	-0.013	28.336	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	647	GLU	-1	-0.763	-0.868	27.333	0.015	0.015	0.000	0.000	0.000	0.000
264	A	648	ARG	1	0.903	0.972	28.465	-0.074	-0.074	0.000	0.000	0.000	0.000
265	A	649	THR	0	-0.049	-0.033	29.470	0.008	0.008	0.000	0.000	0.000	0.000
266	A	650	THR	0	0.033	0.002	32.425	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	651	LEU	0	-0.062	-0.012	34.283	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	652	SER	0	0.002	-0.013	31.914	0.000	0.000	0.000	0.000	0.000	0.000
269	A	653	ASN	0	-0.009	-0.025	32.091	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	654	GLY	0	0.069	0.031	33.044	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	655	GLY	0	-0.065	-0.039	34.539	0.001	0.001	0.000	0.000	0.000	0.000
272	A	656	CYS	0	-0.095	-0.037	35.595	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	657	GLN	0	0.024	0.015	37.790	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	658	TYR	0	-0.025	-0.040	36.532	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	659	LEU	0	-0.006	0.008	31.756	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	660	CYS	0	0.008	0.020	31.839	0.007	0.007	0.000	0.000	0.000	0.000
277	A	661	LEU	0	0.016	0.016	29.829	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	662	PRO	0	0.028	0.014	26.404	0.005	0.005	0.000	0.000	0.000	0.000
279	A	663	ALA	0	-0.004	-0.005	29.578	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	664	PRO	0	0.019	0.036	30.746	0.010	0.010	0.000	0.000	0.000	0.000
281	A	665	GLN	0	-0.026	-0.031	29.358	0.003	0.003	0.000	0.000	0.000	0.000
282	A	666	ILE	0	-0.025	-0.010	31.743	0.006	0.006	0.000	0.000	0.000	0.000
283	A	667	ASN	0	0.003	0.000	34.523	0.004	0.004	0.000	0.000	0.000	0.000
284	A	668	PRO	0	0.033	0.008	34.847	0.000	0.000	0.000	0.000	0.000	0.000
285	A	669	HIS	0	0.004	-0.002	35.867	0.002	0.002	0.000	0.000	0.000	0.000
286	A	670	SER	0	-0.032	0.000	34.397	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	671	PRO	0	0.032	0.016	35.232	0.006	0.006	0.000	0.000	0.000	0.000
288	A	672	LYS	1	0.832	0.919	30.800	-0.087	-0.087	0.000	0.000	0.000	0.000
289	A	673	PHE	0	0.005	0.002	30.809	0.002	0.002	0.000	0.000	0.000	0.000
290	A	674	THR	0	-0.024	-0.007	32.840	0.001	0.001	0.000	0.000	0.000	0.000
291	A	675	CYS	0	-0.021	-0.021	34.794	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	676	ALA	0	0.006	0.014	35.465	0.000	0.000	0.000	0.000	0.000	0.000
293	A	677	CYS	0	-0.009	-0.016	37.545	0.000	0.000	0.000	0.000	0.000	0.000
294	A	678	PRO	0	0.077	0.026	38.881	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	679	ASP	-1	-0.789	-0.865	38.366	-0.027	-0.027	0.000	0.000	0.000	0.000
296	A	680	GLY	0	-0.016	-0.006	41.151	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	681	MET	0	-0.079	-0.029	43.238	0.000	0.000	0.000	0.000	0.000	0.000
298	A	682	LEU	0	-0.018	-0.005	43.649	0.001	0.001	0.000	0.000	0.000	0.000
299	A	683	LEU	0	0.039	0.012	40.767	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	684	ALA	0	-0.010	-0.003	44.051	0.001	0.001	0.000	0.000	0.000	0.000
301	A	685	ARG	1	0.975	0.963	46.038	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	686	ASP	-1	-0.773	-0.865	45.339	0.013	0.013	0.000	0.000	0.000	0.000
303	A	687	MET	0	-0.035	-0.012	42.010	0.003	0.003	0.000	0.000	0.000	0.000
304	A	688	ARG	1	0.905	0.938	40.442	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	689	SER	0	-0.014	-0.007	41.097	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	690	CYS	0	-0.019	0.013	41.781	0.000	0.000	0.000	0.000	0.000	0.000
307	A	691	LEU	0	-0.030	-0.011	44.428	0.000	0.000	0.000	0.000	0.000	0.000
308	A	692	THR	0	0.050	0.028	47.179	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:377:ILE)