FMO DATABASE

FMODB ID: KG4J3

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4771872.573483
FMO2-HF: Nuclear repulsion	4649144.644964
FMO2-HF: Total energy	-122727.92852
FMO2-MP2: Total energy	-123083.714696

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.
-14.482	-6.448	1.525	-3.299	-6.262	-0.016

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 : -0.013 / q_NPA : -0.019

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	-0.028	-0.042	2.778	-6.561	-1.009	1.264	-2.368	-4.449	-0.012
4	A	380	LEU	0	-0.007	0.002	4.695	0.650	0.700	-0.001	-0.009	-0.041	0.000
5	A	381	PHE	0	-0.026	-0.027	7.456	-0.189	-0.189	0.000	0.000	0.000	0.000
6	A	382	PHE	0	0.029	-0.002	10.859	0.131	0.131	0.000	0.000	0.000	0.000
7	A	383	THR	0	0.003	0.017	14.251	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	384	ASN	0	0.048	0.023	17.483	0.029	0.029	0.000	0.000	0.000	0.000
9	A	385	ARG	1	0.985	1.001	19.362	0.237	0.237	0.000	0.000	0.000	0.000
10	A	386	HIS	0	-0.036	-0.031	22.205	0.021	0.021	0.000	0.000	0.000	0.000
11	A	387	GLU	-1	-0.816	-0.885	17.719	-0.522	-0.522	0.000	0.000	0.000	0.000
12	A	388	VAL	0	0.013	0.020	13.611	0.022	0.022	0.000	0.000	0.000	0.000
13	A	389	ARG	1	0.866	0.925	13.100	0.504	0.504	0.000	0.000	0.000	0.000
14	A	390	LYS	1	0.921	0.973	6.150	2.662	2.662	0.000	0.000	0.000	0.000
15	A	391	MET	0	-0.017	0.007	7.557	0.140	0.140	0.000	0.000	0.000	0.000
16	A	392	THR	0	-0.011	-0.023	2.970	-0.600	-0.090	0.166	-0.128	-0.549	0.000
17	A	393	LEU	0	-0.019	-0.023	4.758	0.424	0.519	-0.001	-0.005	-0.088	0.000
18	A	394	ASP	-1	-0.826	-0.836	5.149	-1.237	-1.145	-0.001	0.000	-0.092	0.000
19	A	395	ARG	1	0.803	0.910	7.876	0.519	0.519	0.000	0.000	0.000	0.000
20	A	396	SER	0	-0.014	-0.046	5.879	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	397	GLU	-1	-0.884	-0.946	3.291	-7.105	-5.827	0.092	-0.590	-0.779	-0.005
22	A	398	TYR	0	-0.032	-0.020	7.347	0.003	0.003	0.000	0.000	0.000	0.000
23	A	399	THR	0	-0.036	-0.025	9.802	0.138	0.138	0.000	0.000	0.000	0.000
24	A	400	SER	0	-0.013	-0.009	11.999	0.000	0.000	0.000	0.000	0.000	0.000
25	A	401	LEU	0	-0.039	-0.023	10.700	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	402	ILE	0	-0.008	0.002	13.584	0.045	0.045	0.000	0.000	0.000	0.000
27	A	403	PRO	0	0.060	0.043	17.052	0.038	0.038	0.000	0.000	0.000	0.000
28	A	404	ASN	0	-0.018	-0.018	19.769	0.034	0.034	0.000	0.000	0.000	0.000
29	A	405	LEU	0	-0.018	0.009	19.761	0.027	0.027	0.000	0.000	0.000	0.000
30	A	406	ARG	1	0.835	0.896	23.697	0.215	0.215	0.000	0.000	0.000	0.000
31	A	407	ASN	0	-0.026	-0.034	25.834	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	408	VAL	0	-0.043	0.005	20.149	0.015	0.015	0.000	0.000	0.000	0.000
33	A	409	VAL	0	0.033	0.009	22.668	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	410	ALA	0	-0.008	-0.003	20.681	0.009	0.009	0.000	0.000	0.000	0.000
35	A	411	LEU	0	-0.058	-0.037	14.086	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	412	ASP	-1	-0.752	-0.873	16.331	-0.150	-0.150	0.000	0.000	0.000	0.000
37	A	413	THR	0	-0.080	-0.040	12.375	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	414	GLU	-1	-0.798	-0.867	14.791	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	415	VAL	0	0.010	-0.004	8.388	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	416	ALA	0	-0.035	-0.021	10.582	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	417	SER	0	-0.028	-0.017	11.945	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	418	ASN	0	0.007	0.021	10.463	-0.102	-0.102	0.000	0.000	0.000	0.000
43	A	419	ARG	1	0.856	0.927	12.818	0.129	0.129	0.000	0.000	0.000	0.000
44	A	420	ILE	0	-0.004	0.008	13.784	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	421	TYR	0	-0.022	-0.053	16.532	0.038	0.038	0.000	0.000	0.000	0.000
46	A	422	TRP	0	0.018	-0.004	18.880	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	423	SER	0	0.029	0.021	21.052	0.022	0.022	0.000	0.000	0.000	0.000
48	A	424	ASP	-1	-0.768	-0.889	23.987	-0.248	-0.248	0.000	0.000	0.000	0.000
49	A	425	LEU	0	0.048	0.008	26.020	0.019	0.019	0.000	0.000	0.000	0.000
50	A	426	SER	0	-0.104	-0.037	28.559	0.014	0.014	0.000	0.000	0.000	0.000
51	A	427	GLN	0	0.006	-0.014	30.298	0.000	0.000	0.000	0.000	0.000	0.000
52	A	428	ARG	1	0.831	0.941	30.638	0.115	0.115	0.000	0.000	0.000	0.000
53	A	429	MET	0	-0.023	-0.013	28.831	0.013	0.013	0.000	0.000	0.000	0.000
54	A	430	ILE	0	0.024	0.037	24.366	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	431	CYS	0	-0.054	-0.026	23.363	0.016	0.016	0.000	0.000	0.000	0.000
56	A	432	SER	0	0.009	0.005	20.874	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	433	THR	0	0.035	0.012	17.463	0.014	0.014	0.000	0.000	0.000	0.000
58	A	434	GLN	0	-0.019	-0.007	15.840	0.028	0.028	0.000	0.000	0.000	0.000
59	A	435	LEU	0	-0.004	-0.001	11.590	0.006	0.006	0.000	0.000	0.000	0.000
60	A	444	TYR	0	0.007	0.003	20.281	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	445	ASP	-1	-0.976	-0.991	23.868	-0.184	-0.184	0.000	0.000	0.000	0.000
62	A	446	THR	0	-0.064	-0.051	25.524	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	447	VAL	0	-0.015	0.001	24.446	0.010	0.010	0.000	0.000	0.000	0.000
64	A	448	ILE	0	0.006	-0.005	27.824	0.018	0.018	0.000	0.000	0.000	0.000
65	A	449	SER	0	0.015	-0.002	30.204	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	450	ARG	1	0.951	0.990	32.893	0.067	0.067	0.000	0.000	0.000	0.000
67	A	451	ASP	-1	-0.936	-0.970	34.987	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	452	ILE	0	0.031	0.033	29.837	0.003	0.003	0.000	0.000	0.000	0.000
69	A	453	GLN	0	-0.071	-0.038	33.811	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	454	ALA	0	0.052	0.004	30.761	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	455	PRO	0	0.000	0.001	27.236	0.007	0.007	0.000	0.000	0.000	0.000
72	A	456	ASP	-1	-0.838	-0.936	26.034	-0.140	-0.140	0.000	0.000	0.000	0.000
73	A	457	GLY	0	0.021	0.015	23.362	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	458	LEU	0	-0.054	-0.026	21.051	0.013	0.013	0.000	0.000	0.000	0.000
75	A	459	ALA	0	0.016	0.009	20.554	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	460	VAL	0	-0.038	-0.025	18.477	0.012	0.012	0.000	0.000	0.000	0.000
77	A	461	ASP	-1	-0.800	-0.889	19.240	0.074	0.074	0.000	0.000	0.000	0.000
78	A	462	TRP	0	0.020	-0.022	16.402	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	463	ILE	0	-0.077	-0.013	18.435	0.012	0.012	0.000	0.000	0.000	0.000
80	A	464	HIS	0	-0.081	-0.074	20.611	0.003	0.003	0.000	0.000	0.000	0.000
81	A	465	SER	0	-0.057	0.002	21.056	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	466	ASN	0	0.002	0.001	22.750	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	467	ILE	0	-0.003	0.002	22.457	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	468	TYR	0	-0.010	-0.037	24.162	0.011	0.011	0.000	0.000	0.000	0.000
85	A	469	TRP	0	-0.004	-0.018	25.067	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	470	THR	0	-0.038	-0.022	27.184	0.011	0.011	0.000	0.000	0.000	0.000
87	A	471	ASP	-1	-0.741	-0.886	29.137	-0.097	-0.097	0.000	0.000	0.000	0.000
88	A	472	SER	0	-0.021	-0.005	30.940	0.011	0.011	0.000	0.000	0.000	0.000
89	A	473	VAL	0	-0.002	0.001	32.825	0.006	0.006	0.000	0.000	0.000	0.000
90	A	474	LEU	0	-0.065	-0.035	35.440	0.007	0.007	0.000	0.000	0.000	0.000
91	A	475	GLY	0	0.010	0.028	35.529	0.006	0.006	0.000	0.000	0.000	0.000
92	A	476	THR	0	-0.091	-0.058	34.461	0.006	0.006	0.000	0.000	0.000	0.000
93	A	477	VAL	0	0.075	0.033	29.660	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	478	SER	0	-0.053	-0.023	30.690	0.010	0.010	0.000	0.000	0.000	0.000
95	A	479	VAL	0	0.012	0.016	27.642	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	480	ALA	0	0.005	-0.005	28.171	0.001	0.001	0.000	0.000	0.000	0.000
97	A	481	ASP	-1	-0.726	-0.839	27.151	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	482	THR	0	0.014	-0.008	21.688	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	483	LYS	1	0.895	0.944	24.312	0.079	0.079	0.000	0.000	0.000	0.000
100	A	484	GLY	0	0.012	0.016	27.241	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	485	VAL	0	-0.117	-0.044	29.774	0.004	0.004	0.000	0.000	0.000	0.000
102	A	486	LYS	1	0.857	0.928	31.804	0.032	0.032	0.000	0.000	0.000	0.000
103	A	487	ARG	1	0.909	0.932	31.741	0.065	0.065	0.000	0.000	0.000	0.000
104	A	488	LYS	1	0.844	0.927	33.178	0.017	0.017	0.000	0.000	0.000	0.000
105	A	489	THR	0	-0.040	-0.041	33.650	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	490	LEU	0	-0.077	-0.035	31.002	0.005	0.005	0.000	0.000	0.000	0.000
107	A	491	PHE	0	0.033	0.017	32.728	0.005	0.005	0.000	0.000	0.000	0.000
108	A	492	ARG	1	0.960	0.964	36.126	0.032	0.032	0.000	0.000	0.000	0.000
109	A	493	GLU	-1	-0.916	-0.949	38.246	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	494	ASN	0	0.002	0.001	39.138	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	495	GLY	0	0.011	0.006	40.293	0.003	0.003	0.000	0.000	0.000	0.000
112	A	496	SER	0	-0.078	-0.024	36.069	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	497	LYS	1	0.911	0.950	33.270	0.054	0.054	0.000	0.000	0.000	0.000
114	A	498	PRO	0	-0.043	-0.002	30.787	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	499	ARG	1	0.952	0.970	24.947	0.125	0.125	0.000	0.000	0.000	0.000
116	A	500	ALA	0	0.036	0.050	22.644	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	501	ILE	0	0.002	-0.015	23.123	0.020	0.020	0.000	0.000	0.000	0.000
118	A	502	VAL	0	0.022	0.031	19.927	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	503	VAL	0	0.005	-0.014	20.670	0.008	0.008	0.000	0.000	0.000	0.000
120	A	504	ASP	-1	-0.752	-0.879	20.682	0.183	0.183	0.000	0.000	0.000	0.000
121	A	505	PRO	0	-0.017	-0.018	19.908	0.000	0.000	0.000	0.000	0.000	0.000
122	A	506	VAL	0	-0.057	-0.008	20.138	0.003	0.003	0.000	0.000	0.000	0.000
123	A	507	HIS	0	-0.086	-0.066	22.949	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	508	GLY	0	0.011	0.009	25.676	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	509	PHE	0	-0.047	-0.029	26.269	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	510	MET	0	-0.007	0.024	25.486	0.000	0.000	0.000	0.000	0.000	0.000
127	A	511	TYR	0	0.018	-0.011	24.630	0.007	0.007	0.000	0.000	0.000	0.000
128	A	512	TRP	0	0.019	0.006	25.726	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	513	THR	0	-0.013	-0.004	26.094	0.010	0.010	0.000	0.000	0.000	0.000
130	A	514	ASP	-1	-0.807	-0.913	28.562	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	515	TRP	0	0.055	0.021	30.386	0.007	0.007	0.000	0.000	0.000	0.000
132	A	516	GLY	0	-0.010	-0.004	32.874	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	517	THR	0	-0.020	-0.005	36.446	0.001	0.001	0.000	0.000	0.000	0.000
134	A	518	PRO	0	-0.017	-0.014	39.122	0.000	0.000	0.000	0.000	0.000	0.000
135	A	519	ALA	0	0.039	0.032	33.502	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	520	LYS	1	0.862	0.917	33.387	0.019	0.019	0.000	0.000	0.000	0.000
137	A	521	ILE	0	0.031	0.028	27.486	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	522	LYS	1	0.841	0.932	30.559	0.020	0.020	0.000	0.000	0.000	0.000
139	A	523	LYS	1	0.904	0.957	29.437	-0.081	-0.081	0.000	0.000	0.000	0.000
140	A	524	GLY	0	0.032	0.004	30.173	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	525	GLY	0	0.007	0.016	30.081	0.007	0.007	0.000	0.000	0.000	0.000
142	A	526	LEU	0	0.000	0.002	25.037	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	527	ASN	0	0.022	-0.006	29.331	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	528	GLY	0	-0.035	-0.024	32.547	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	529	VAL	0	-0.057	-0.009	34.368	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	530	ASP	-1	-0.900	-0.953	35.203	0.038	0.038	0.000	0.000	0.000	0.000
147	A	531	ILE	0	-0.011	-0.016	34.754	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	532	TYR	0	-0.036	-0.012	34.063	0.002	0.002	0.000	0.000	0.000	0.000
149	A	533	SER	0	0.011	-0.005	34.691	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	534	LEU	0	-0.038	-0.009	29.346	0.003	0.003	0.000	0.000	0.000	0.000
151	A	535	VAL	0	0.005	0.001	30.110	0.006	0.006	0.000	0.000	0.000	0.000
152	A	536	THR	0	0.007	-0.013	33.292	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	537	GLU	-1	-0.882	-0.926	35.903	0.011	0.011	0.000	0.000	0.000	0.000
154	A	538	ASN	0	-0.066	-0.027	34.456	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	539	ILE	0	0.025	0.026	30.645	0.001	0.001	0.000	0.000	0.000	0.000
156	A	540	GLN	0	-0.084	-0.046	32.555	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	541	TRP	0	-0.020	-0.028	30.519	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	542	PRO	0	-0.035	0.009	28.031	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	543	ASN	0	0.043	0.023	24.681	0.004	0.004	0.000	0.000	0.000	0.000
160	A	544	GLY	0	0.014	0.015	21.526	0.005	0.005	0.000	0.000	0.000	0.000
161	A	545	ILE	0	-0.035	-0.033	21.482	0.020	0.020	0.000	0.000	0.000	0.000
162	A	546	THR	0	0.012	0.002	16.514	0.000	0.000	0.000	0.000	0.000	0.000
163	A	547	LEU	0	-0.012	-0.016	18.429	0.011	0.011	0.000	0.000	0.000	0.000
164	A	548	ASP	-1	-0.887	-0.920	16.732	0.428	0.428	0.000	0.000	0.000	0.000
165	A	549	LEU	0	-0.024	-0.032	17.213	0.000	0.000	0.000	0.000	0.000	0.000
166	A	550	LEU	0	0.000	-0.004	14.756	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	551	SER	0	0.007	0.003	18.788	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	552	GLY	0	-0.019	0.015	20.855	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	553	ARG	1	0.741	0.844	20.699	-0.170	-0.170	0.000	0.000	0.000	0.000
170	A	554	LEU	0	0.014	0.013	20.972	0.005	0.005	0.000	0.000	0.000	0.000
171	A	555	TYR	0	0.029	0.006	19.024	0.009	0.009	0.000	0.000	0.000	0.000
172	A	556	TRP	0	0.012	-0.010	21.823	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	557	VAL	0	0.051	0.037	21.318	0.008	0.008	0.000	0.000	0.000	0.000
174	A	558	ASP	-1	-0.726	-0.877	24.257	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	559	SER	0	-0.002	-0.031	26.345	0.001	0.001	0.000	0.000	0.000	0.000
176	A	560	LYS	1	0.896	0.963	28.448	0.040	0.040	0.000	0.000	0.000	0.000
177	A	561	LEU	0	-0.062	-0.041	30.882	0.002	0.002	0.000	0.000	0.000	0.000
178	A	562	HIS	1	0.863	0.971	28.060	0.064	0.064	0.000	0.000	0.000	0.000
179	A	563	SER	0	0.046	0.014	26.807	0.003	0.003	0.000	0.000	0.000	0.000
180	A	564	ILE	0	0.032	0.020	20.279	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	565	SER	0	-0.038	-0.015	24.188	0.014	0.014	0.000	0.000	0.000	0.000
182	A	566	SER	0	0.018	0.012	22.997	0.007	0.007	0.000	0.000	0.000	0.000
183	A	567	ILE	0	-0.054	-0.019	24.893	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	568	ASP	-1	-0.759	-0.854	25.472	0.162	0.162	0.000	0.000	0.000	0.000
185	A	569	VAL	0	0.039	0.011	24.739	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	570	ASN	0	-0.031	-0.021	27.510	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	571	GLY	0	0.022	0.015	30.126	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	572	GLY	0	-0.005	0.010	31.148	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	573	ASN	0	-0.011	-0.010	28.979	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	574	ARG	1	0.896	0.937	28.638	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	575	LYS	1	0.919	0.954	26.515	-0.132	-0.132	0.000	0.000	0.000	0.000
192	A	576	THR	0	0.027	0.015	27.451	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	577	ILE	0	-0.105	-0.037	21.689	0.005	0.005	0.000	0.000	0.000	0.000
194	A	578	LEU	0	0.021	0.004	22.572	0.002	0.002	0.000	0.000	0.000	0.000
195	A	579	GLU	-1	-0.910	-0.957	25.662	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	580	ASP	-1	-0.854	-0.929	25.824	-0.056	-0.056	0.000	0.000	0.000	0.000
197	A	581	GLU	-1	-0.915	-0.969	27.798	-0.059	-0.059	0.000	0.000	0.000	0.000
198	A	582	LYS	1	0.911	0.950	27.888	0.067	0.067	0.000	0.000	0.000	0.000
199	A	583	ARG	1	0.909	0.959	22.676	0.059	0.059	0.000	0.000	0.000	0.000
200	A	584	LEU	0	-0.031	0.013	22.295	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	585	ALA	0	0.053	0.036	25.300	0.010	0.010	0.000	0.000	0.000	0.000
202	A	586	HIS	0	-0.066	-0.059	25.994	0.005	0.005	0.000	0.000	0.000	0.000
203	A	587	PRO	0	0.038	0.043	22.910	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	588	PHE	0	-0.008	-0.006	21.752	0.013	0.013	0.000	0.000	0.000	0.000
205	A	589	SER	0	0.004	-0.001	18.062	0.019	0.019	0.000	0.000	0.000	0.000
206	A	590	LEU	0	-0.021	-0.012	16.825	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	591	ALA	0	0.003	0.010	12.651	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	592	VAL	0	-0.012	-0.013	13.970	0.000	0.000	0.000	0.000	0.000	0.000
209	A	593	PHE	0	0.004	-0.013	6.104	-0.125	-0.125	0.000	0.000	0.000	0.000
210	A	594	GLU	-1	-0.914	-0.933	7.479	1.532	1.532	0.000	0.000	0.000	0.000
211	A	595	ASP	-1	-0.896	-0.953	11.616	0.297	0.297	0.000	0.000	0.000	0.000
212	A	596	LYS	1	0.929	0.949	11.868	-0.166	-0.166	0.000	0.000	0.000	0.000
213	A	597	VAL	0	-0.017	-0.011	14.286	0.027	0.027	0.000	0.000	0.000	0.000
214	A	598	PHE	0	0.010	-0.009	10.100	-0.052	-0.052	0.000	0.000	0.000	0.000
215	A	599	TRP	0	-0.025	-0.038	14.603	0.021	0.021	0.000	0.000	0.000	0.000
216	A	600	THR	0	0.023	0.017	16.635	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	601	ASP	-1	-0.752	-0.875	18.560	-0.109	-0.109	0.000	0.000	0.000	0.000
218	A	602	ILE	0	0.008	-0.008	22.097	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	603	ILE	0	-0.029	-0.004	24.468	0.002	0.002	0.000	0.000	0.000	0.000
220	A	604	ASN	0	-0.058	-0.048	22.736	0.009	0.009	0.000	0.000	0.000	0.000
221	A	605	GLU	-1	-0.985	-0.961	22.401	-0.221	-0.221	0.000	0.000	0.000	0.000
222	A	606	ALA	0	-0.003	-0.019	18.853	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	607	ILE	0	-0.001	0.000	13.113	0.015	0.015	0.000	0.000	0.000	0.000
224	A	608	PHE	0	-0.004	0.003	16.058	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	609	SER	0	-0.022	-0.007	13.224	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	610	ALA	0	0.028	0.011	15.286	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	611	ASN	0	0.077	0.043	16.710	0.026	0.026	0.000	0.000	0.000	0.000
228	A	612	ARG	1	0.899	0.947	15.667	-0.313	-0.313	0.000	0.000	0.000	0.000
229	A	613	LEU	0	-0.086	-0.041	18.954	0.003	0.003	0.000	0.000	0.000	0.000
230	A	614	THR	0	-0.003	-0.024	21.904	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	615	GLY	0	0.049	0.037	21.821	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	616	SER	0	-0.028	-0.007	22.170	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	617	ASP	-1	-0.926	-0.968	18.678	0.073	0.073	0.000	0.000	0.000	0.000
234	A	618	VAL	0	-0.006	-0.009	18.186	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	619	ASN	0	-0.073	-0.028	15.170	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	620	LEU	0	0.016	0.015	16.515	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	621	LEU	0	-0.012	-0.014	10.525	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	622	ALA	0	0.030	0.008	13.177	-0.101	-0.101	0.000	0.000	0.000	0.000
239	A	623	GLU	-1	-0.853	-0.928	15.483	-0.325	-0.325	0.000	0.000	0.000	0.000
240	A	624	ASN	0	-0.030	-0.008	19.186	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	625	LEU	0	-0.068	-0.019	16.534	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	626	LEU	0	-0.007	-0.022	20.519	0.037	0.037	0.000	0.000	0.000	0.000
243	A	627	SER	0	0.001	0.006	21.926	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	628	PRO	0	0.053	0.039	18.429	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	629	GLU	-1	-0.952	-0.991	19.859	-0.172	-0.172	0.000	0.000	0.000	0.000
246	A	630	ASP	-1	-0.793	-0.917	18.629	-0.205	-0.205	0.000	0.000	0.000	0.000
247	A	631	MET	0	-0.086	-0.027	12.739	-0.087	-0.087	0.000	0.000	0.000	0.000
248	A	632	VAL	0	0.023	0.031	11.803	0.067	0.067	0.000	0.000	0.000	0.000
249	A	633	LEU	0	-0.008	0.002	7.415	-0.158	-0.158	0.000	0.000	0.000	0.000
250	A	634	PHE	0	-0.021	-0.012	6.585	0.250	0.250	0.000	0.000	0.000	0.000
251	A	635	HIS	0	0.142	0.037	3.886	-3.002	-2.545	0.006	-0.199	-0.264	0.001
252	A	636	ASN	0	0.005	0.001	6.104	-0.064	-0.064	0.000	0.000	0.000	0.000
253	A	637	LEU	0	-0.015	-0.018	7.934	-0.176	-0.176	0.000	0.000	0.000	0.000
254	A	638	THR	0	-0.048	-0.013	9.875	-0.161	-0.161	0.000	0.000	0.000	0.000
255	A	639	GLN	0	-0.012	-0.005	11.614	-0.107	-0.107	0.000	0.000	0.000	0.000
256	A	640	PRO	0	0.022	0.028	13.571	0.039	0.039	0.000	0.000	0.000	0.000
257	A	641	ARG	1	0.946	0.960	14.439	-0.390	-0.390	0.000	0.000	0.000	0.000
258	A	642	GLY	0	0.070	0.018	17.149	0.012	0.012	0.000	0.000	0.000	0.000
259	A	643	VAL	0	-0.061	-0.023	20.838	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	644	ASN	0	0.107	0.068	23.764	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	645	TRP	0	0.016	-0.033	25.183	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	646	CYS	0	0.013	0.010	28.443	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	647	GLU	-1	-0.843	-0.912	27.145	0.016	0.016	0.000	0.000	0.000	0.000
264	A	648	ARG	1	0.893	0.970	28.126	-0.086	-0.086	0.000	0.000	0.000	0.000
265	A	649	THR	0	-0.049	-0.031	29.153	0.006	0.006	0.000	0.000	0.000	0.000
266	A	650	THR	0	0.048	0.015	31.909	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	651	LEU	0	-0.079	-0.027	33.868	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	652	SER	0	0.024	0.020	33.042	0.001	0.001	0.000	0.000	0.000	0.000
269	A	653	ASN	0	0.059	0.023	31.968	0.000	0.000	0.000	0.000	0.000	0.000
270	A	654	GLY	0	0.052	0.017	33.002	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	655	GLY	0	-0.077	-0.039	34.582	0.002	0.002	0.000	0.000	0.000	0.000
272	A	656	CYS	0	-0.073	0.005	35.479	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	657	GLN	0	0.018	0.027	37.612	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	658	TYR	0	-0.001	-0.010	36.343	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	659	LEU	0	0.003	0.011	31.513	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	660	CYS	0	-0.055	-0.015	31.722	0.009	0.009	0.000	0.000	0.000	0.000
277	A	661	LEU	0	0.016	0.001	29.796	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	662	PRO	0	0.060	0.018	26.564	0.005	0.005	0.000	0.000	0.000	0.000
279	A	663	ALA	0	-0.013	-0.006	29.493	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	664	PRO	0	-0.020	0.014	30.315	0.011	0.011	0.000	0.000	0.000	0.000
281	A	665	GLN	0	-0.076	-0.054	29.026	0.005	0.005	0.000	0.000	0.000	0.000
282	A	666	ILE	0	0.001	-0.001	31.414	0.005	0.005	0.000	0.000	0.000	0.000
283	A	667	ASN	0	0.012	-0.001	34.185	0.004	0.004	0.000	0.000	0.000	0.000
284	A	668	PRO	0	0.013	-0.013	34.958	0.000	0.000	0.000	0.000	0.000	0.000
285	A	669	HIS	0	-0.012	-0.003	36.010	0.001	0.001	0.000	0.000	0.000	0.000
286	A	670	SER	0	-0.028	0.020	34.091	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	671	PRO	0	0.052	0.017	34.805	0.006	0.006	0.000	0.000	0.000	0.000
288	A	672	LYS	1	0.915	0.962	30.107	-0.116	-0.116	0.000	0.000	0.000	0.000
289	A	673	PHE	0	0.011	-0.001	30.804	0.002	0.002	0.000	0.000	0.000	0.000
290	A	674	THR	0	0.005	0.018	32.862	0.001	0.001	0.000	0.000	0.000	0.000
291	A	675	CYS	0	-0.044	-0.045	34.657	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	676	ALA	0	-0.035	-0.008	35.405	0.000	0.000	0.000	0.000	0.000	0.000
293	A	677	CYS	0	-0.041	-0.016	37.407	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	678	PRO	0	0.069	0.022	38.628	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	679	ASP	-1	-0.786	-0.870	38.516	-0.031	-0.031	0.000	0.000	0.000	0.000
296	A	680	GLY	0	-0.024	-0.008	40.913	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	681	MET	0	-0.067	-0.022	43.085	0.001	0.001	0.000	0.000	0.000	0.000
298	A	682	LEU	0	-0.019	-0.007	43.682	0.001	0.001	0.000	0.000	0.000	0.000
299	A	683	LEU	0	0.016	-0.006	40.604	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	684	ALA	0	0.004	0.003	43.781	0.001	0.001	0.000	0.000	0.000	0.000
301	A	685	ARG	1	0.989	0.971	45.673	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	686	ASP	-1	-0.820	-0.876	45.370	0.014	0.014	0.000	0.000	0.000	0.000
303	A	687	MET	0	-0.038	-0.018	41.287	0.003	0.003	0.000	0.000	0.000	0.000
304	A	688	ARG	1	0.956	0.966	40.246	-0.022	-0.022	0.000	0.000	0.000	0.000
305	A	689	SER	0	-0.022	-0.033	41.105	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	690	CYS	0	-0.016	-0.019	41.470	0.000	0.000	0.000	0.000	0.000	0.000
307	A	691	LEU	0	-0.043	-0.007	44.206	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	692	THR	0	0.052	0.029	47.162	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)