FMO DATABASE

FMODB ID: 4J15N

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	OptHSide
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	-4774369.707202
FMO2-HF: Nuclear repulsion	4651640.512609
FMO2-HF: Total energy	-122729.194593
FMO2-MP2: Total energy	-123085.017556

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.
-14.715	-6.466	2.197	-3.54	-6.906	-0.012

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 : -0.023 / q_NPA : -0.023

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	-0.054	-0.068	2.855	-6.793	-1.096	1.794	-2.497	-4.994	-0.013
4	A	380	LEU	0	-0.002	0.007	4.728	0.616	0.665	-0.001	-0.008	-0.040	0.000
5	A	381	PHE	0	-0.009	-0.021	7.316	-0.154	-0.154	0.000	0.000	0.000	0.000
6	A	382	PHE	0	0.033	-0.003	10.869	0.125	0.125	0.000	0.000	0.000	0.000
7	A	383	THR	0	0.013	0.019	14.265	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	384	ASN	0	0.010	-0.007	17.426	0.021	0.021	0.000	0.000	0.000	0.000
9	A	385	ARG	1	0.990	0.998	19.359	0.212	0.212	0.000	0.000	0.000	0.000
10	A	386	HIS	0	-0.042	-0.038	22.202	0.020	0.020	0.000	0.000	0.000	0.000
11	A	387	GLU	-1	-0.797	-0.853	17.635	-0.474	-0.474	0.000	0.000	0.000	0.000
12	A	388	VAL	0	0.013	0.017	13.612	0.022	0.022	0.000	0.000	0.000	0.000
13	A	389	ARG	1	0.848	0.917	13.115	0.441	0.441	0.000	0.000	0.000	0.000
14	A	390	LYS	1	0.858	0.937	5.517	2.828	2.828	0.000	0.000	0.000	0.000
15	A	391	MET	0	-0.023	0.004	7.545	0.131	0.131	0.000	0.000	0.000	0.000
16	A	392	THR	0	-0.014	-0.011	2.711	-0.699	-0.245	0.348	-0.154	-0.648	0.000
17	A	393	LEU	0	-0.028	-0.025	4.796	0.365	0.464	-0.001	-0.005	-0.092	0.000
18	A	394	ASP	-1	-0.831	-0.882	4.742	-1.222	-1.115	-0.001	-0.002	-0.104	0.000
19	A	395	ARG	1	0.724	0.834	7.832	0.441	0.441	0.000	0.000	0.000	0.000
20	A	396	SER	0	-0.026	-0.028	5.945	-0.080	-0.080	0.000	0.000	0.000	0.000
21	A	397	GLU	-1	-0.795	-0.883	3.463	-5.646	-4.799	0.037	-0.362	-0.523	-0.002
22	A	398	TYR	0	-0.031	-0.020	7.321	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	399	THR	0	-0.036	-0.026	9.611	0.120	0.120	0.000	0.000	0.000	0.000
24	A	400	SER	0	-0.009	-0.024	11.986	0.003	0.003	0.000	0.000	0.000	0.000
25	A	401	LEU	0	-0.039	-0.017	10.633	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	402	ILE	0	-0.006	0.002	13.533	0.043	0.043	0.000	0.000	0.000	0.000
27	A	403	PRO	0	0.064	0.042	17.006	0.035	0.035	0.000	0.000	0.000	0.000
28	A	404	ASN	0	-0.013	-0.002	19.719	0.027	0.027	0.000	0.000	0.000	0.000
29	A	405	LEU	0	-0.028	0.007	19.830	0.026	0.026	0.000	0.000	0.000	0.000
30	A	406	ARG	1	0.864	0.919	23.665	0.198	0.198	0.000	0.000	0.000	0.000
31	A	407	ASN	0	0.001	-0.019	25.785	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	408	VAL	0	-0.054	0.003	20.099	0.015	0.015	0.000	0.000	0.000	0.000
33	A	409	VAL	0	0.026	0.000	22.671	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	410	ALA	0	-0.008	-0.004	20.691	0.008	0.008	0.000	0.000	0.000	0.000
35	A	411	LEU	0	-0.056	-0.037	14.029	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	412	ASP	-1	-0.755	-0.857	16.349	-0.114	-0.114	0.000	0.000	0.000	0.000
37	A	413	THR	0	-0.073	-0.045	12.519	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	414	GLU	-1	-0.776	-0.845	14.870	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	415	VAL	0	0.009	-0.006	8.373	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	416	ALA	0	-0.039	-0.022	10.638	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	417	SER	0	-0.032	-0.022	12.008	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	418	ASN	0	0.007	0.019	10.838	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	419	ARG	1	0.840	0.921	12.847	0.102	0.102	0.000	0.000	0.000	0.000
44	A	420	ILE	0	-0.001	0.008	13.692	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	421	TYR	0	-0.033	-0.063	16.643	0.032	0.032	0.000	0.000	0.000	0.000
46	A	422	TRP	0	0.009	-0.001	18.878	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	423	SER	0	0.029	0.018	21.047	0.021	0.021	0.000	0.000	0.000	0.000
48	A	424	ASP	-1	-0.773	-0.860	23.986	-0.218	-0.218	0.000	0.000	0.000	0.000
49	A	425	LEU	0	0.043	0.001	26.012	0.017	0.017	0.000	0.000	0.000	0.000
50	A	426	SER	0	-0.101	-0.071	28.510	0.013	0.013	0.000	0.000	0.000	0.000
51	A	427	GLN	0	-0.010	-0.023	30.282	0.000	0.000	0.000	0.000	0.000	0.000
52	A	428	ARG	1	0.837	0.931	30.594	0.099	0.099	0.000	0.000	0.000	0.000
53	A	429	MET	0	-0.017	-0.005	28.697	0.012	0.012	0.000	0.000	0.000	0.000
54	A	430	ILE	0	0.018	0.030	24.384	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	431	CYS	0	-0.062	-0.027	23.630	0.014	0.014	0.000	0.000	0.000	0.000
56	A	432	SER	0	0.022	0.009	20.928	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	433	THR	0	0.041	0.016	17.713	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	434	GLN	0	-0.022	-0.012	15.918	0.028	0.028	0.000	0.000	0.000	0.000
59	A	435	LEU	0	-0.001	0.006	11.743	0.010	0.010	0.000	0.000	0.000	0.000
60	A	444	TYR	0	-0.007	-0.019	20.357	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	445	ASP	-1	-0.977	-0.992	23.860	-0.166	-0.166	0.000	0.000	0.000	0.000
62	A	446	THR	0	-0.054	-0.046	25.642	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	447	VAL	0	-0.017	0.001	24.476	0.009	0.009	0.000	0.000	0.000	0.000
64	A	448	ILE	0	0.005	-0.005	27.876	0.016	0.016	0.000	0.000	0.000	0.000
65	A	449	SER	0	0.029	0.008	30.193	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	450	ARG	1	0.882	0.941	32.881	0.056	0.056	0.000	0.000	0.000	0.000
67	A	451	ASP	-1	-0.880	-0.933	34.988	-0.054	-0.054	0.000	0.000	0.000	0.000
68	A	452	ILE	0	0.035	0.034	29.674	0.003	0.003	0.000	0.000	0.000	0.000
69	A	453	GLN	0	-0.044	-0.019	33.791	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	454	ALA	0	0.037	0.005	30.825	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	455	PRO	0	-0.011	-0.001	27.330	0.006	0.006	0.000	0.000	0.000	0.000
72	A	456	ASP	-1	-0.809	-0.907	26.122	-0.118	-0.118	0.000	0.000	0.000	0.000
73	A	457	GLY	0	0.024	0.015	23.396	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	458	LEU	0	-0.054	-0.028	21.114	0.011	0.011	0.000	0.000	0.000	0.000
75	A	459	ALA	0	0.012	0.010	20.661	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	460	VAL	0	-0.034	-0.031	18.576	0.010	0.010	0.000	0.000	0.000	0.000
77	A	461	ASP	-1	-0.790	-0.880	19.348	0.087	0.087	0.000	0.000	0.000	0.000
78	A	462	TRP	0	0.024	-0.029	16.498	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	463	ILE	0	-0.072	-0.005	18.534	0.011	0.011	0.000	0.000	0.000	0.000
80	A	464	HIS	0	-0.089	-0.091	20.712	0.000	0.000	0.000	0.000	0.000	0.000
81	A	465	SER	0	-0.055	-0.001	20.829	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	466	ASN	0	-0.014	-0.008	22.834	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	467	ILE	0	0.001	0.007	22.455	0.000	0.000	0.000	0.000	0.000	0.000
84	A	468	TYR	0	-0.004	-0.039	24.261	0.008	0.008	0.000	0.000	0.000	0.000
85	A	469	TRP	0	-0.005	-0.016	25.130	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	470	THR	0	-0.031	-0.020	27.223	0.010	0.010	0.000	0.000	0.000	0.000
87	A	471	ASP	-1	-0.768	-0.893	29.164	-0.083	-0.083	0.000	0.000	0.000	0.000
88	A	472	SER	0	-0.019	-0.020	30.950	0.010	0.010	0.000	0.000	0.000	0.000
89	A	473	VAL	0	-0.009	-0.005	32.860	0.005	0.005	0.000	0.000	0.000	0.000
90	A	474	LEU	0	-0.065	-0.036	35.424	0.006	0.006	0.000	0.000	0.000	0.000
91	A	475	GLY	0	0.007	0.024	35.557	0.005	0.005	0.000	0.000	0.000	0.000
92	A	476	THR	0	-0.074	-0.048	33.805	0.006	0.006	0.000	0.000	0.000	0.000
93	A	477	VAL	0	0.049	0.020	29.693	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	478	SER	0	-0.057	-0.030	30.715	0.008	0.008	0.000	0.000	0.000	0.000
95	A	479	VAL	0	0.026	0.025	27.739	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	480	ALA	0	0.010	-0.004	28.263	0.000	0.000	0.000	0.000	0.000	0.000
97	A	481	ASP	-1	-0.734	-0.844	27.238	-0.046	-0.046	0.000	0.000	0.000	0.000
98	A	482	THR	0	0.008	-0.012	21.707	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	483	LYS	1	0.894	0.944	23.941	0.070	0.070	0.000	0.000	0.000	0.000
100	A	484	GLY	0	0.014	0.016	27.295	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	485	VAL	0	-0.116	-0.042	29.837	0.003	0.003	0.000	0.000	0.000	0.000
102	A	486	LYS	1	0.888	0.954	31.891	0.019	0.019	0.000	0.000	0.000	0.000
103	A	487	ARG	1	0.882	0.913	31.820	0.053	0.053	0.000	0.000	0.000	0.000
104	A	488	LYS	1	0.810	0.915	33.268	0.013	0.013	0.000	0.000	0.000	0.000
105	A	489	THR	0	-0.026	-0.035	33.748	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	490	LEU	0	-0.064	-0.029	31.149	0.004	0.004	0.000	0.000	0.000	0.000
107	A	491	PHE	0	0.030	0.016	32.929	0.004	0.004	0.000	0.000	0.000	0.000
108	A	492	ARG	1	0.965	0.967	36.163	0.026	0.026	0.000	0.000	0.000	0.000
109	A	493	GLU	-1	-0.876	-0.912	38.219	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	494	ASN	0	0.019	0.000	39.182	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	495	GLY	0	0.014	0.010	40.329	0.003	0.003	0.000	0.000	0.000	0.000
112	A	496	SER	0	-0.076	-0.023	36.195	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	497	LYS	1	0.828	0.915	33.359	0.043	0.043	0.000	0.000	0.000	0.000
114	A	498	PRO	0	-0.050	-0.007	30.795	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	499	ARG	1	0.912	0.937	24.228	0.115	0.115	0.000	0.000	0.000	0.000
116	A	500	ALA	0	0.042	0.055	22.695	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	501	ILE	0	-0.006	-0.017	23.172	0.018	0.018	0.000	0.000	0.000	0.000
118	A	502	VAL	0	0.017	0.025	19.811	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	503	VAL	0	0.001	-0.012	20.801	0.006	0.006	0.000	0.000	0.000	0.000
120	A	504	ASP	-1	-0.765	-0.881	20.812	0.185	0.185	0.000	0.000	0.000	0.000
121	A	505	PRO	0	-0.015	-0.011	20.119	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	506	VAL	0	-0.035	-0.004	20.280	0.001	0.001	0.000	0.000	0.000	0.000
123	A	507	HIS	0	-0.083	-0.067	22.999	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	508	GLY	0	0.017	0.013	25.807	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	509	PHE	0	-0.047	-0.028	26.405	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	510	MET	0	-0.008	0.025	25.616	0.001	0.001	0.000	0.000	0.000	0.000
127	A	511	TYR	0	0.017	-0.016	24.650	0.004	0.004	0.000	0.000	0.000	0.000
128	A	512	TRP	0	0.027	0.013	25.785	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	513	THR	0	-0.008	-0.002	26.140	0.009	0.009	0.000	0.000	0.000	0.000
130	A	514	ASP	-1	-0.737	-0.867	28.624	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	515	TRP	0	0.100	0.045	30.721	0.007	0.007	0.000	0.000	0.000	0.000
132	A	516	GLY	0	0.005	-0.001	32.933	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	517	THR	0	-0.026	-0.007	36.502	0.001	0.001	0.000	0.000	0.000	0.000
134	A	518	PRO	0	-0.006	-0.002	39.304	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	519	ALA	0	0.032	0.022	33.611	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	520	LYS	1	0.812	0.893	33.459	0.017	0.017	0.000	0.000	0.000	0.000
137	A	521	ILE	0	0.020	0.022	27.638	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	522	LYS	1	0.772	0.876	30.631	0.015	0.015	0.000	0.000	0.000	0.000
139	A	523	LYS	1	0.896	0.952	29.127	-0.084	-0.084	0.000	0.000	0.000	0.000
140	A	524	GLY	0	0.032	0.003	30.304	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	525	GLY	0	0.001	0.011	30.211	0.007	0.007	0.000	0.000	0.000	0.000
142	A	526	LEU	0	-0.005	0.000	25.052	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	527	ASN	0	0.018	-0.003	29.452	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	528	GLY	0	-0.023	-0.015	32.670	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	529	VAL	0	-0.053	-0.008	34.487	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	530	ASP	-1	-0.900	-0.956	35.259	0.040	0.040	0.000	0.000	0.000	0.000
147	A	531	ILE	0	-0.008	-0.014	34.892	0.000	0.000	0.000	0.000	0.000	0.000
148	A	532	TYR	0	-0.035	-0.008	33.851	0.001	0.001	0.000	0.000	0.000	0.000
149	A	533	SER	0	0.023	-0.001	34.789	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	534	LEU	0	-0.049	-0.014	29.272	0.002	0.002	0.000	0.000	0.000	0.000
151	A	535	VAL	0	-0.007	-0.006	30.173	0.005	0.005	0.000	0.000	0.000	0.000
152	A	536	THR	0	-0.002	-0.039	33.372	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	537	GLU	-1	-0.859	-0.891	35.986	0.014	0.014	0.000	0.000	0.000	0.000
154	A	538	ASN	0	-0.055	-0.024	34.691	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	539	ILE	0	0.031	0.029	30.457	0.001	0.001	0.000	0.000	0.000	0.000
156	A	540	GLN	0	-0.096	-0.057	32.617	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	541	TRP	0	-0.015	-0.026	30.670	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	542	PRO	0	-0.024	0.012	28.102	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	543	ASN	0	0.011	0.007	24.809	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	544	GLY	0	0.039	0.033	21.589	0.005	0.005	0.000	0.000	0.000	0.000
161	A	545	ILE	0	-0.039	-0.037	21.554	0.018	0.018	0.000	0.000	0.000	0.000
162	A	546	THR	0	0.009	0.003	16.577	0.002	0.002	0.000	0.000	0.000	0.000
163	A	547	LEU	0	-0.012	-0.014	18.517	0.008	0.008	0.000	0.000	0.000	0.000
164	A	548	ASP	-1	-0.845	-0.879	16.709	0.404	0.404	0.000	0.000	0.000	0.000
165	A	549	LEU	0	-0.017	-0.023	17.346	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	550	LEU	0	-0.001	-0.007	14.646	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	551	SER	0	-0.072	-0.059	18.848	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	552	GLY	0	0.011	0.027	20.825	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	553	ARG	1	0.750	0.840	20.702	-0.165	-0.165	0.000	0.000	0.000	0.000
170	A	554	LEU	0	0.011	0.009	20.951	0.006	0.006	0.000	0.000	0.000	0.000
171	A	555	TYR	0	0.020	-0.006	18.914	0.005	0.005	0.000	0.000	0.000	0.000
172	A	556	TRP	0	0.018	-0.006	21.903	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	557	VAL	0	0.060	0.042	21.498	0.007	0.007	0.000	0.000	0.000	0.000
174	A	558	ASP	-1	-0.725	-0.868	24.333	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	559	SER	0	0.007	-0.022	26.476	0.001	0.001	0.000	0.000	0.000	0.000
176	A	560	LYS	1	0.881	0.958	28.514	0.035	0.035	0.000	0.000	0.000	0.000
177	A	561	LEU	0	-0.052	-0.038	30.898	0.001	0.001	0.000	0.000	0.000	0.000
178	A	562	HIS	1	0.771	0.911	28.132	0.057	0.057	0.000	0.000	0.000	0.000
179	A	563	SER	0	0.038	0.011	26.792	0.003	0.003	0.000	0.000	0.000	0.000
180	A	564	ILE	0	0.024	0.024	20.355	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	565	SER	0	-0.030	-0.014	24.274	0.012	0.012	0.000	0.000	0.000	0.000
182	A	566	SER	0	0.018	0.009	22.963	0.007	0.007	0.000	0.000	0.000	0.000
183	A	567	ILE	0	-0.045	-0.014	24.880	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	568	ASP	-1	-0.746	-0.832	25.452	0.155	0.155	0.000	0.000	0.000	0.000
185	A	569	VAL	0	0.032	0.009	24.757	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	570	ASN	0	-0.026	-0.014	27.486	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	571	GLY	0	0.032	0.018	30.104	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	572	GLY	0	-0.006	0.008	31.137	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	573	ASN	0	-0.045	-0.039	28.939	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	574	ARG	1	0.910	0.951	28.620	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	575	LYS	1	0.910	0.953	26.355	-0.127	-0.127	0.000	0.000	0.000	0.000
192	A	576	THR	0	0.031	0.019	27.441	0.000	0.000	0.000	0.000	0.000	0.000
193	A	577	ILE	0	-0.094	-0.033	21.737	0.005	0.005	0.000	0.000	0.000	0.000
194	A	578	LEU	0	0.014	0.007	22.715	0.001	0.001	0.000	0.000	0.000	0.000
195	A	579	GLU	-1	-0.902	-0.961	25.753	0.001	0.001	0.000	0.000	0.000	0.000
196	A	580	ASP	-1	-0.841	-0.901	25.871	-0.052	-0.052	0.000	0.000	0.000	0.000
197	A	581	GLU	-1	-0.839	-0.922	27.872	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	582	LYS	1	0.911	0.948	28.018	0.058	0.058	0.000	0.000	0.000	0.000
199	A	583	ARG	1	0.914	0.940	22.421	0.053	0.053	0.000	0.000	0.000	0.000
200	A	584	LEU	0	-0.033	0.008	22.262	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	585	ALA	0	0.037	0.031	25.370	0.009	0.009	0.000	0.000	0.000	0.000
202	A	586	HIS	0	-0.051	-0.061	26.056	0.004	0.004	0.000	0.000	0.000	0.000
203	A	587	PRO	0	0.029	0.036	22.964	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	588	PHE	0	-0.027	-0.013	21.805	0.012	0.012	0.000	0.000	0.000	0.000
205	A	589	SER	0	0.008	-0.007	18.231	0.025	0.025	0.000	0.000	0.000	0.000
206	A	590	LEU	0	-0.033	-0.013	16.895	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	591	ALA	0	-0.002	0.007	12.760	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	592	VAL	0	-0.005	-0.007	14.070	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	593	PHE	0	0.015	-0.006	6.017	-0.134	-0.134	0.000	0.000	0.000	0.000
210	A	594	GLU	-1	-0.893	-0.927	7.237	1.475	1.475	0.000	0.000	0.000	0.000
211	A	595	ASP	-1	-0.826	-0.903	11.598	0.224	0.224	0.000	0.000	0.000	0.000
212	A	596	LYS	1	0.843	0.904	11.781	-0.290	-0.290	0.000	0.000	0.000	0.000
213	A	597	VAL	0	-0.011	-0.006	14.281	0.030	0.030	0.000	0.000	0.000	0.000
214	A	598	PHE	0	0.003	-0.012	10.301	-0.046	-0.046	0.000	0.000	0.000	0.000
215	A	599	TRP	0	-0.024	-0.034	14.683	0.022	0.022	0.000	0.000	0.000	0.000
216	A	600	THR	0	0.012	0.010	16.392	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	601	ASP	-1	-0.749	-0.879	18.612	-0.094	-0.094	0.000	0.000	0.000	0.000
218	A	602	ILE	0	0.006	-0.005	22.147	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	603	ILE	0	-0.032	-0.007	24.507	0.001	0.001	0.000	0.000	0.000	0.000
220	A	604	ASN	0	-0.091	-0.058	22.732	0.012	0.012	0.000	0.000	0.000	0.000
221	A	605	GLU	-1	-0.936	-0.943	22.374	-0.206	-0.206	0.000	0.000	0.000	0.000
222	A	606	ALA	0	-0.006	-0.022	18.876	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	607	ILE	0	0.001	0.004	13.184	0.014	0.014	0.000	0.000	0.000	0.000
224	A	608	PHE	0	-0.009	-0.001	16.109	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	609	SER	0	-0.009	0.000	13.274	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	610	ALA	0	0.030	0.017	15.367	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	611	ASN	0	0.062	0.036	16.723	0.017	0.017	0.000	0.000	0.000	0.000
228	A	612	ARG	1	0.867	0.913	15.504	-0.336	-0.336	0.000	0.000	0.000	0.000
229	A	613	LEU	0	-0.082	-0.035	18.948	0.003	0.003	0.000	0.000	0.000	0.000
230	A	614	THR	0	0.011	-0.020	21.895	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	615	GLY	0	0.038	0.034	21.847	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	616	SER	0	-0.053	-0.047	22.174	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	617	ASP	-1	-0.893	-0.930	18.844	0.057	0.057	0.000	0.000	0.000	0.000
234	A	618	VAL	0	-0.016	-0.010	18.180	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	619	ASN	0	-0.063	-0.021	15.170	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	620	LEU	0	0.011	0.010	16.568	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	621	LEU	0	0.008	-0.004	10.538	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	622	ALA	0	0.046	0.025	13.203	-0.090	-0.090	0.000	0.000	0.000	0.000
239	A	623	GLU	-1	-0.791	-0.861	15.507	-0.292	-0.292	0.000	0.000	0.000	0.000
240	A	624	ASN	0	-0.047	-0.025	19.206	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	625	LEU	0	-0.045	-0.009	16.511	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	626	LEU	0	0.011	0.000	20.528	0.033	0.033	0.000	0.000	0.000	0.000
243	A	627	SER	0	-0.009	0.005	21.932	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	628	PRO	0	0.042	0.035	18.323	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	629	GLU	-1	-0.876	-0.945	19.883	-0.145	-0.145	0.000	0.000	0.000	0.000
246	A	630	ASP	-1	-0.798	-0.910	18.665	-0.181	-0.181	0.000	0.000	0.000	0.000
247	A	631	MET	0	-0.080	-0.026	12.694	-0.079	-0.079	0.000	0.000	0.000	0.000
248	A	632	VAL	0	0.017	0.027	11.783	0.062	0.062	0.000	0.000	0.000	0.000
249	A	633	LEU	0	-0.010	0.005	7.477	-0.142	-0.142	0.000	0.000	0.000	0.000
250	A	634	PHE	0	-0.012	-0.007	6.574	0.259	0.259	0.000	0.000	0.000	0.000
251	A	635	HIS	0	0.135	0.028	3.622	-4.229	-3.233	0.021	-0.512	-0.505	0.003
252	A	636	ASN	0	0.000	0.005	6.219	0.013	0.013	0.000	0.000	0.000	0.000
253	A	637	LEU	0	-0.017	-0.008	8.069	-0.219	-0.219	0.000	0.000	0.000	0.000
254	A	638	THR	0	-0.042	-0.019	10.011	-0.179	-0.179	0.000	0.000	0.000	0.000
255	A	639	GLN	0	-0.015	-0.002	11.741	-0.106	-0.106	0.000	0.000	0.000	0.000
256	A	640	PRO	0	0.021	0.027	13.689	0.036	0.036	0.000	0.000	0.000	0.000
257	A	641	ARG	1	0.940	0.959	14.596	-0.375	-0.375	0.000	0.000	0.000	0.000
258	A	642	GLY	0	0.074	0.022	17.257	0.009	0.009	0.000	0.000	0.000	0.000
259	A	643	VAL	0	-0.058	-0.024	20.948	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	644	ASN	0	0.085	0.056	23.789	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	645	TRP	0	0.016	-0.032	25.281	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	646	CYS	0	-0.043	-0.032	28.565	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	647	GLU	-1	-0.811	-0.899	27.272	0.021	0.021	0.000	0.000	0.000	0.000
264	A	648	ARG	1	0.898	0.976	28.209	-0.085	-0.085	0.000	0.000	0.000	0.000
265	A	649	THR	0	-0.047	-0.028	29.238	0.006	0.006	0.000	0.000	0.000	0.000
266	A	650	THR	0	0.039	0.005	31.982	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	651	LEU	0	-0.075	-0.021	33.935	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	652	SER	0	0.013	0.011	32.718	0.001	0.001	0.000	0.000	0.000	0.000
269	A	653	ASN	0	0.034	0.008	32.060	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	654	GLY	0	0.069	0.027	33.085	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	655	GLY	0	-0.070	-0.035	34.673	0.001	0.001	0.000	0.000	0.000	0.000
272	A	656	CYS	0	-0.105	-0.042	35.369	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	657	GLN	0	0.028	0.022	37.696	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	658	TYR	0	-0.011	-0.024	36.485	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	659	LEU	0	0.009	0.011	31.526	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	660	CYS	0	0.001	0.034	31.782	0.007	0.007	0.000	0.000	0.000	0.000
277	A	661	LEU	0	-0.003	-0.001	29.829	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	662	PRO	0	0.036	0.016	26.482	0.004	0.004	0.000	0.000	0.000	0.000
279	A	663	ALA	0	-0.006	-0.004	29.608	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	664	PRO	0	-0.012	0.013	30.428	0.011	0.011	0.000	0.000	0.000	0.000
281	A	665	GLN	0	-0.060	-0.042	29.210	0.002	0.002	0.000	0.000	0.000	0.000
282	A	666	ILE	0	-0.009	-0.001	31.548	0.005	0.005	0.000	0.000	0.000	0.000
283	A	667	ASN	0	0.015	0.000	34.322	0.003	0.003	0.000	0.000	0.000	0.000
284	A	668	PRO	0	0.028	-0.003	35.084	0.001	0.001	0.000	0.000	0.000	0.000
285	A	669	HIS	0	-0.010	-0.005	36.140	0.002	0.002	0.000	0.000	0.000	0.000
286	A	670	SER	0	-0.004	0.029	34.306	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	671	PRO	0	0.043	0.016	34.929	0.007	0.007	0.000	0.000	0.000	0.000
288	A	672	LYS	1	0.862	0.929	30.610	-0.101	-0.101	0.000	0.000	0.000	0.000
289	A	673	PHE	0	0.009	0.003	30.922	0.002	0.002	0.000	0.000	0.000	0.000
290	A	674	THR	0	-0.004	0.019	32.976	0.000	0.000	0.000	0.000	0.000	0.000
291	A	675	CYS	0	-0.038	-0.032	34.765	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	676	ALA	0	0.009	0.012	35.477	0.000	0.000	0.000	0.000	0.000	0.000
293	A	677	CYS	0	-0.027	-0.022	37.509	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	678	PRO	0	0.078	0.029	38.715	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	679	ASP	-1	-0.802	-0.883	38.343	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	680	GLY	0	-0.015	-0.002	41.007	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	681	MET	0	-0.066	-0.017	43.137	0.000	0.000	0.000	0.000	0.000	0.000
298	A	682	LEU	0	-0.017	-0.005	43.783	0.001	0.001	0.000	0.000	0.000	0.000
299	A	683	LEU	0	0.028	0.000	40.566	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	684	ALA	0	-0.010	-0.001	43.885	0.001	0.001	0.000	0.000	0.000	0.000
301	A	685	ARG	1	1.000	0.975	45.779	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	686	ASP	-1	-0.791	-0.872	45.424	0.019	0.019	0.000	0.000	0.000	0.000
303	A	687	MET	0	-0.033	-0.013	41.547	0.003	0.003	0.000	0.000	0.000	0.000
304	A	688	ARG	1	0.903	0.940	40.495	-0.023	-0.023	0.000	0.000	0.000	0.000
305	A	689	SER	0	-0.029	-0.019	41.199	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	690	CYS	0	-0.020	0.004	41.606	0.001	0.001	0.000	0.000	0.000	0.000
307	A	691	LEU	0	-0.030	-0.009	44.299	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	692	THR	0	0.050	0.027	47.258	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)